ZINC00001975 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5440 4.2460 1.4059 C 0 0 0 0 0 0 2.7257 4.4999 0.5173 C 0 0 0 0 0 0 3.7392 3.6763 0.0873 C 0 0 0 0 0 0 4.6229 4.4720 -0.6938 C 0 0 0 0 0 0 4.1141 5.7309 -0.7999 C 0 0 0 0 0 0 2.9499 5.7580 -0.0464 N 0 0 0 0 0 0 2.1094 6.9290 0.1222 C 0 0 0 0 0 0 5.8218 4.0380 -1.3000 N 0 0 0 0 0 0 6.6238 3.0844 -0.8111 C 0 0 0 0 0 0 7.6397 2.7480 -1.4113 O 0 0 0 0 0 0 6.2772 2.4549 0.5526 C 0 0 0 0 0 0 5.0472 1.6777 0.5292 N 0 0 0 0 0 0 3.8996 2.2137 0.3558 C 0 0 0 0 0 0 2.7073 1.3258 0.3859 C 0 0 0 0 0 0 1.6494 1.5217 -0.5310 C 0 0 0 0 0 0 0.5197 0.6801 -0.5035 C 0 0 0 0 0 0 0.4438 -0.3672 0.4348 C 0 0 0 0 0 0 1.4998 -0.5767 1.3427 C 0 0 0 0 0 0 2.6298 0.2646 1.3165 C 0 0 0 0 0 0 0.6421 4.0841 0.8154 H 0 0 0 0 0 0 1.6977 3.3651 2.0292 H 0 0 0 0 0 0 1.3642 5.0832 2.0799 H 0 0 0 0 0 0 4.4746 6.6096 -1.3162 H 0 0 0 0 0 0 1.0730 6.6783 -0.1056 H 0 0 0 0 0 0 2.1766 7.2851 1.1504 H 0 0 0 0 0 0 2.4300 7.7271 -0.5481 H 0 0 0 0 0 0 6.1418 4.5066 -2.1316 H 0 0 0 0 0 0 6.2374 3.2356 1.3144 H 0 0 0 0 0 0 7.1009 1.8024 0.8436 H 0 0 0 0 0 0 1.7031 2.3176 -1.2602 H 0 0 0 0 0 0 -0.2858 0.8345 -1.2068 H 0 0 0 0 0 0 -0.4204 -1.0157 0.4531 H 0 0 0 0 0 0 1.4475 -1.3859 2.0568 H 0 0 0 0 0 0 3.4406 0.0950 2.0112 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 6 1 0 0 0 2 3 2 0 0 0 3 13 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 23 1 0 0 0 6 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 1 0 0 0 8 27 1 0 0 0 9 10 2 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 2 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 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 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00001975 > 32.0394 > 0.000132261 > 1 > ZINC00001975-0 $$$$ ZINC00002329 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.2593 9.1660 -0.3601 C 0 0 0 0 0 0 -1.5496 7.8311 -0.1462 C 0 0 0 0 0 0 -0.1955 7.7198 -0.2261 C 0 0 0 0 0 0 0.5143 6.4137 -0.0766 C 0 0 0 0 0 0 1.7429 6.3535 -0.0401 O 0 0 0 0 0 0 -0.3404 5.2390 -0.0303 C 0 0 0 0 0 0 -0.0610 3.8290 -0.0873 C 0 0 0 0 0 0 1.1116 3.0404 -0.1637 C 0 0 0 0 0 0 1.0440 1.6328 -0.2205 C 0 0 0 0 0 0 -0.2033 0.9792 -0.2068 C 0 0 0 0 0 0 -1.3883 1.7349 -0.1352 C 0 0 0 0 0 0 -1.3113 3.1371 -0.0748 C 0 0 0 0 0 0 -2.2813 4.1159 -0.0046 N 0 0 0 0 0 0 -3.2834 4.0011 -0.0396 H 0 0 0 0 0 0 -1.6972 5.3663 0.0452 C 0 0 0 0 0 0 -2.4669 6.6344 0.1597 C 0 0 1 0 0 0 -3.0794 6.7544 1.5638 C 0 0 0 0 0 0 -3.5500 6.6043 -0.7410 O 0 0 0 0 0 0 0.5847 8.8186 -0.4809 O 0 0 0 0 0 0 0.8412 9.0227 -1.8632 C 0 0 0 0 0 0 -2.8978 9.4122 0.4869 H 0 0 0 0 0 0 -1.5545 9.9892 -0.4742 H 0 0 0 0 0 0 -2.8712 9.1358 -1.2614 H 0 0 0 0 0 0 2.0723 3.5349 -0.1781 H 0 0 0 0 0 0 1.9550 1.0532 -0.2772 H 0 0 0 0 0 0 -0.2490 -0.1000 -0.2528 H 0 0 0 0 0 0 -2.3471 1.2398 -0.1271 H 0 0 0 0 0 0 -2.2991 6.7846 2.3253 H 0 0 0 0 0 0 -3.6885 7.6497 1.6820 H 0 0 0 0 0 0 -3.7165 5.8989 1.7909 H 0 0 0 0 0 0 -3.9545 7.4577 -0.7423 H 0 0 0 0 0 0 1.4423 8.2124 -2.2783 H 0 0 0 0 0 0 -0.0824 9.1009 -2.4387 H 0 0 0 0 0 0 1.3976 9.9504 -1.9965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00002329 > 16_R_18_15_2_17 > -3.91896 > 8.65319e-05 > 1 > 16_R_18_15_2_17 > 16_R_18_15_2_17 > ZINC00002329-1 $$$$ ZINC00002429 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.8988 4.0147 -1.2718 C 0 0 0 0 0 0 -1.1657 3.2020 -0.1819 C 0 0 1 0 0 0 -1.8170 3.1980 0.6934 H 0 0 0 0 0 0 -0.9715 1.7348 -0.6434 C 0 0 0 0 0 0 0.0214 0.9792 0.2442 C 0 0 0 0 0 0 -0.0464 -0.2366 0.3826 O 0 0 0 0 0 0 0.9747 1.7251 0.8305 N 0 0 0 0 0 0 1.1279 3.0884 0.7197 N 0 0 0 0 0 0 0.1687 3.8144 0.2460 C 0 0 0 0 0 0 0.3886 5.2557 0.0773 C 0 0 0 0 0 0 1.4464 5.7153 -0.7233 C 0 0 0 0 0 0 1.6196 7.1060 -0.8446 C 0 0 0 0 0 0 0.7429 7.9745 -0.1520 C 0 0 0 0 0 0 -0.2739 7.5096 0.6095 N 0 0 0 0 0 0 -0.4400 6.1787 0.7360 C 0 0 0 0 0 0 0.8688 9.3806 -0.2643 N 0 0 0 0 0 0 -0.0791 10.3843 -0.1393 C 0 0 0 0 0 0 0.5995 11.5674 -0.3281 C 0 0 0 0 0 0 1.9536 11.3057 -0.5500 N 0 0 0 0 0 0 2.0468 9.9814 -0.4872 C 0 0 0 0 0 0 -1.2740 4.1561 -2.1548 H 0 0 0 0 0 0 -2.8033 3.4975 -1.5937 H 0 0 0 0 0 0 -2.2135 4.9971 -0.9215 H 0 0 0 0 0 0 -0.5786 1.7052 -1.6600 H 0 0 0 0 0 0 -1.9239 1.2043 -0.6556 H 0 0 0 0 0 0 1.6844 1.2498 1.3688 H 0 0 0 0 0 0 2.1024 5.0279 -1.2384 H 0 0 0 0 0 0 2.4098 7.4846 -1.4749 H 0 0 0 0 0 0 -1.2560 5.8536 1.3653 H 0 0 0 0 0 0 -1.1164 10.1673 0.0689 H 0 0 0 0 0 0 0.2238 12.5808 -0.3121 H 0 0 0 0 0 0 2.9873 9.4616 -0.5964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 20 32 1 0 0 0 M END > ZINC00002429 > 2_S_9_4_1_3 > -14.7909 > 0.000122263 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00002429-2 $$$$ ZINC00002432 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.2349 1.7900 -0.3844 C 0 0 0 0 0 0 -0.0231 1.0769 -0.3852 C 0 0 0 0 0 0 1.1663 1.7312 0.0011 C 0 0 0 0 0 0 1.1775 3.0321 0.3711 N 0 0 0 0 0 0 0.0202 3.7203 0.3781 C 0 0 0 0 0 0 -1.2072 3.1438 0.0004 C 0 0 0 0 0 0 -2.4550 3.9335 0.0284 C 0 0 0 0 0 0 -3.5938 3.3466 0.2084 N 0 0 0 0 0 0 -4.7594 4.0769 0.2334 N 0 0 0 0 0 0 -4.9108 5.3605 -0.1364 C 0 0 0 0 0 0 -5.9858 5.9447 -0.0676 O 0 0 0 0 0 0 -3.6657 6.0592 -0.6851 C 0 0 0 0 0 0 -2.3536 5.4390 -0.1493 C 0 0 0 0 0 0 2.4726 1.0379 0.0273 C 0 0 0 0 0 0 2.5647 -0.3555 0.2250 C 0 0 0 0 0 0 3.8284 -0.9654 0.2333 C 0 0 0 0 0 0 4.9751 -0.2863 0.0561 N 0 0 0 0 0 0 4.8966 1.0434 -0.1305 C 0 0 0 0 0 0 3.6811 1.7412 -0.1551 C 0 0 0 0 0 0 -2.1525 1.3020 -0.6811 H 0 0 0 0 0 0 -0.0105 0.0421 -0.6913 H 0 0 0 0 0 0 0.0939 4.7494 0.6973 H 0 0 0 0 0 0 -5.5795 3.5745 0.5398 H 0 0 0 0 0 0 -3.7095 7.1248 -0.4598 H 0 0 0 0 0 0 -3.7019 5.9645 -1.7706 H 0 0 0 0 0 0 -2.0625 5.9054 0.7924 H 0 0 0 0 0 0 -1.5725 5.6737 -0.8730 H 0 0 0 0 0 0 1.6832 -0.9559 0.3865 H 0 0 0 0 0 0 3.9210 -2.0303 0.3881 H 0 0 0 0 0 0 5.8318 1.5661 -0.2670 H 0 0 0 0 0 0 3.6719 2.8104 -0.3080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00002432 > -69.9983 > 0.000109334 > 1 > ZINC00002432-3 $$$$ ZINC00002551 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 6.7152 1.8052 1.7674 C 0 0 0 0 0 0 5.6547 2.3766 0.8798 C 0 0 0 0 0 0 5.6514 2.5164 -0.4889 C 0 0 0 0 0 0 6.6073 2.1941 -1.5791 C 0 0 0 0 0 0 7.6942 1.6685 -1.3654 O 0 0 0 0 0 0 6.1845 2.5257 -2.8173 N 0 0 0 0 0 0 6.7959 2.3302 -3.5960 H 0 0 0 0 0 0 4.9766 3.1220 -3.1362 N 0 0 0 0 0 0 4.1482 3.3979 -2.1813 C 0 0 0 0 0 0 4.4220 3.1102 -0.7897 N 0 0 0 0 0 0 3.7464 3.2899 0.3569 C 0 0 0 0 0 0 4.4580 2.8723 1.4034 N 0 0 0 0 0 0 2.4218 3.8914 0.4698 C 0 0 0 0 0 0 2.3265 5.1540 1.0908 C 0 0 0 0 0 0 1.0864 5.8101 1.1919 C 0 0 0 0 0 0 -0.0713 5.2041 0.6719 C 0 0 0 0 0 0 0.0049 3.9345 0.0639 C 0 0 0 0 0 0 1.2521 3.2612 -0.0339 C 0 0 0 0 0 0 1.2889 1.9743 -0.6245 C 0 0 0 0 0 0 0.1146 1.3812 -1.1261 C 0 0 0 0 0 0 -1.1126 2.0628 -1.0391 C 0 0 0 0 0 0 -1.1676 3.3356 -0.4420 C 0 0 0 0 0 0 7.6389 2.3790 1.6922 H 0 0 0 0 0 0 6.4070 1.8067 2.8131 H 0 0 0 0 0 0 6.9447 0.7764 1.4903 H 0 0 0 0 0 0 3.1765 3.8669 -2.3409 H 0 0 0 0 0 0 3.2170 5.6195 1.4894 H 0 0 0 0 0 0 1.0238 6.7780 1.6682 H 0 0 0 0 0 0 -1.0202 5.7148 0.7520 H 0 0 0 0 0 0 2.2113 1.4161 -0.6895 H 0 0 0 0 0 0 0.1550 0.3977 -1.5720 H 0 0 0 0 0 0 -2.0141 1.6056 -1.4213 H 0 0 0 0 0 0 -2.1163 3.8474 -0.3695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC00002551 > 30.1395 > 6.84567e-05 > 1 > ZINC00002551-4 $$$$ ZINC00002551 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 6.6473 1.5637 1.7339 C 0 0 0 0 0 0 5.6382 2.2293 0.8520 C 0 0 0 0 0 0 5.6336 2.5029 -0.4948 C 0 0 0 0 0 0 6.6504 2.2307 -1.5660 C 0 0 0 0 0 0 7.7124 1.6691 -1.3327 O 0 0 0 0 0 0 6.2557 2.6721 -2.7883 N 0 0 0 0 0 0 6.8843 2.5282 -3.5665 H 0 0 0 0 0 0 5.0485 3.3200 -3.0994 N 0 0 0 0 0 0 4.1812 3.5469 -2.1613 C 0 0 0 0 0 0 4.4782 3.1260 -0.8174 N 0 0 0 0 0 0 3.7283 3.2654 0.2753 C 0 0 0 0 0 0 2.4005 3.8905 0.3773 C 0 0 0 0 0 0 2.3098 5.1875 0.9279 C 0 0 0 0 0 0 1.0693 5.8408 1.0385 C 0 0 0 0 0 0 -0.1012 5.2008 0.5977 C 0 0 0 0 0 0 -0.0335 3.9058 0.0486 C 0 0 0 0 0 0 1.2165 3.2403 -0.0628 C 0 0 0 0 0 0 1.2478 1.9345 -0.6125 C 0 0 0 0 0 0 0.0624 1.3112 -1.0469 C 0 0 0 0 0 0 -1.1689 1.9813 -0.9362 C 0 0 0 0 0 0 -1.2167 3.2758 -0.3884 C 0 0 0 0 0 0 7.5850 2.1211 1.7204 H 0 0 0 0 0 0 6.2957 1.5026 2.7641 H 0 0 0 0 0 0 6.8505 0.5528 1.3773 H 0 0 0 0 0 0 3.2165 4.0414 -2.3005 H 0 0 0 0 0 0 3.2002 5.7001 1.2645 H 0 0 0 0 0 0 1.0113 6.8358 1.4587 H 0 0 0 0 0 0 -1.0520 5.7091 0.6841 H 0 0 0 0 0 0 2.1698 1.3821 -0.7116 H 0 0 0 0 0 0 0.0924 0.3145 -1.4650 H 0 0 0 0 0 0 -2.0794 1.5020 -1.2687 H 0 0 0 0 0 0 -2.1692 3.7806 -0.3051 H 0 0 0 0 0 0 4.4204 2.7291 1.2974 N 0 3 0 0 0 0 4.0768 2.6968 2.2512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00002551 > 63.0301 > 0.000108788 > 1 > ZINC00002551-5 $$$$ ZINC00002588 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.0614 1.5307 0.0839 C 0 0 0 0 0 0 0.0406 -0.0039 0.0122 C 0 0 0 0 0 0 0.5740 -0.5144 -1.3541 C 0 0 0 0 0 0 -0.5683 -1.1119 -2.0395 N 0 0 0 0 0 0 -1.6413 -1.1420 -1.2468 C 0 0 0 0 0 0 -1.3775 -0.5135 -0.0335 C 0 0 0 0 0 0 -2.3578 -0.4171 0.9696 C 0 0 0 0 0 0 -3.6167 -0.9870 0.6947 C 0 0 0 0 0 0 -3.9064 -1.6437 -0.5421 C 0 0 0 0 0 0 -2.8922 -1.7200 -1.5260 C 0 0 0 0 0 0 -5.2082 -2.1181 -0.5523 N 0 0 0 0 0 0 -4.9740 -0.7637 2.3384 H 0 0 0 0 0 0 -5.6919 -1.7555 0.6380 C 0 0 0 0 0 0 -4.7990 -1.0930 1.4050 N 0 0 0 0 0 0 -7.0631 -2.0550 1.0539 C 0 0 0 0 0 0 -7.7091 -1.3076 2.0601 C 0 0 0 0 0 0 -9.0240 -1.6412 2.4331 C 0 0 0 0 0 0 -9.6525 -2.7158 1.7819 C 0 0 0 0 0 0 -9.0535 -3.4408 0.8203 N 0 0 0 0 0 0 -7.7917 -3.1122 0.4634 C 0 0 0 0 0 0 0.8163 -0.6175 1.1882 C 0 0 0 0 0 0 1.0812 1.9146 0.0551 H 0 0 0 0 0 0 -0.4802 1.9665 -0.7567 H 0 0 0 0 0 0 -0.4059 1.8930 0.9994 H 0 0 0 0 0 0 0.9983 0.2911 -1.9551 H 0 0 0 0 0 0 1.3481 -1.2720 -1.2245 H 0 0 0 0 0 0 -0.4279 -1.8245 -2.7411 H 0 0 0 0 0 0 -2.1431 0.0734 1.9046 H 0 0 0 0 0 0 -3.0986 -2.2052 -2.4651 H 0 0 0 0 0 0 -7.2086 -0.4813 2.5417 H 0 0 0 0 0 0 -9.5454 -1.0854 3.1982 H 0 0 0 0 0 0 -10.6615 -3.0006 2.0413 H 0 0 0 0 0 0 -7.3523 -3.7248 -0.3102 H 0 0 0 0 0 0 0.3873 -0.3226 2.1457 H 0 0 0 0 0 0 0.7989 -1.7070 1.1418 H 0 0 0 0 0 0 1.8596 -0.3019 1.1802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00002588 > -16.7955 > 0.000147921 > 1 > ZINC00002588-6 $$$$ ZINC00002588 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.0177 1.5711 -0.2221 C 0 0 0 0 0 0 0.0121 0.0471 -0.0219 C 0 0 0 0 0 0 0.6521 -0.6689 -1.2415 C 0 0 0 0 0 0 -0.4136 -1.4691 -1.8356 N 0 0 0 0 0 0 -1.5405 -1.3972 -1.1293 C 0 0 0 0 0 0 -1.3862 -0.5276 -0.0511 C 0 0 0 0 0 0 -2.4254 -0.2586 0.8609 C 0 0 0 0 0 0 -3.6223 -0.9281 0.6050 C 0 0 0 0 0 0 -3.7784 -1.8154 -0.4939 C 0 0 0 0 0 0 -2.7420 -2.0797 -1.3920 C 0 0 0 0 0 0 -5.0900 -2.2915 -0.4380 N 0 0 0 0 0 0 -5.5143 -2.9556 -1.0754 H 0 0 0 0 0 0 -5.7175 -1.7332 0.6352 C 0 0 0 0 0 0 -7.1128 -1.9842 1.0421 C 0 0 0 0 0 0 -7.4884 -2.0889 2.4000 C 0 0 0 0 0 0 -8.8317 -2.3304 2.7358 C 0 0 0 0 0 0 -9.7729 -2.4664 1.7022 C 0 0 0 0 0 0 -9.4327 -2.3715 0.4035 N 0 0 0 0 0 0 -8.1468 -2.1344 0.0910 C 0 0 0 0 0 0 0.7365 -0.3146 1.2851 C 0 0 0 0 0 0 0.9917 1.9820 -0.2656 H 0 0 0 0 0 0 -0.5184 1.8368 -1.1542 H 0 0 0 0 0 0 -0.5420 2.0748 0.5898 H 0 0 0 0 0 0 1.0449 0.0395 -1.9730 H 0 0 0 0 0 0 1.4750 -1.3208 -0.9430 H 0 0 0 0 0 0 -0.2045 -2.1988 -2.5048 H 0 0 0 0 0 0 -2.2746 0.4219 1.6857 H 0 0 0 0 0 0 -2.8381 -2.7450 -2.2371 H 0 0 0 0 0 0 -6.7529 -1.9924 3.1853 H 0 0 0 0 0 0 -9.1452 -2.4173 3.7672 H 0 0 0 0 0 0 -10.8136 -2.6558 1.9209 H 0 0 0 0 0 0 -7.9304 -2.0633 -0.9650 H 0 0 0 0 0 0 0.2464 0.1253 2.1535 H 0 0 0 0 0 0 0.7674 -1.3946 1.4346 H 0 0 0 0 0 0 1.7668 0.0433 1.2748 H 0 0 0 0 0 0 -4.8437 -0.9086 1.2782 N 0 3 0 0 0 0 -5.0678 -0.3567 2.0973 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 2 20 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 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 27 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 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 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 31 1 0 0 0 18 19 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 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00002588 > 20.7662 > 0.000134344 > 1 > ZINC00002588-7 $$$$ ZINC00002614 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.7727 11.1099 0.6729 C 0 0 0 0 0 0 -1.6581 10.5818 -0.4065 C 0 0 0 0 0 0 -2.2052 9.3305 -0.5966 C 0 0 0 0 0 0 -2.9694 9.3215 -1.7639 N 0 0 0 0 0 0 -2.8703 10.5568 -2.2355 C 0 0 0 0 0 0 -2.1066 11.3440 -1.4743 N 0 0 0 0 0 0 -1.9081 12.3172 -1.6529 H 0 0 0 0 0 0 -2.0676 8.0983 0.2438 C 0 0 0 0 0 0 -1.2196 6.9974 -0.4325 C 0 0 1 0 0 0 -1.7588 6.6961 -1.3309 H 0 0 0 0 0 0 0.1827 7.4955 -0.8884 C 0 0 0 0 0 0 1.0229 6.4014 -1.5724 C 0 0 0 0 0 0 0.8861 5.1083 -0.8456 C 0 0 0 0 0 0 -0.0830 4.7870 0.0684 C 0 0 0 0 0 0 0.2011 3.4509 0.5208 C 0 0 0 0 0 0 -0.3885 2.5589 1.4480 C 0 0 0 0 0 0 0.1440 1.2713 1.6657 C 0 0 0 0 0 0 1.2832 0.8440 0.9570 C 0 0 0 0 0 0 1.8935 1.7075 0.0283 C 0 0 0 0 0 0 1.3560 2.9897 -0.1806 C 0 0 0 0 0 0 1.7371 4.0287 -1.0069 N 0 0 0 0 0 0 2.5249 4.0204 -1.6369 H 0 0 0 0 0 0 -1.1327 5.7255 0.4432 C 0 0 0 0 0 0 -1.9281 5.5505 1.3664 O 0 0 0 0 0 0 0.0805 10.4493 0.8291 H 0 0 0 0 0 0 -0.3888 12.1003 0.4278 H 0 0 0 0 0 0 -1.3166 11.1823 1.6152 H 0 0 0 0 0 0 -3.3578 10.8881 -3.1413 H 0 0 0 0 0 0 -3.0625 7.7098 0.4665 H 0 0 0 0 0 0 -1.6306 8.3535 1.2097 H 0 0 0 0 0 0 0.7194 7.8525 -0.0084 H 0 0 0 0 0 0 0.0980 8.3498 -1.5602 H 0 0 0 0 0 0 2.0683 6.7079 -1.6272 H 0 0 0 0 0 0 0.6794 6.2707 -2.5997 H 0 0 0 0 0 0 -1.2638 2.8796 1.9948 H 0 0 0 0 0 0 -0.3262 0.6094 2.3797 H 0 0 0 0 0 0 1.6867 -0.1445 1.1273 H 0 0 0 0 0 0 2.7671 1.3844 -0.5163 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 6 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 28 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 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 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 M END > ZINC00002614 > 9_R_23_8_11_10 > 2.62354 > 0.000123713 > 1 > 9_R_23_8_11_10 > 9_R_23_8_11_10 > ZINC00002614-8 $$$$ ZINC00002732 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4189 -6.5189 2.2524 C 0 0 0 0 0 0 3.1656 -6.6171 0.9336 C 0 0 0 0 0 0 3.3629 -5.6695 0.0016 C 0 0 0 0 0 0 4.1407 -6.2488 -1.1523 C 0 0 0 0 0 0 4.3425 -7.6089 -0.6899 N 0 0 0 0 0 0 3.7931 -7.8494 0.5019 C 0 0 0 0 0 0 3.8341 -8.9279 1.0824 O 0 0 0 0 0 0 2.8065 -4.3045 -0.0017 C 0 0 0 0 0 0 3.6277 -3.2225 -0.3850 C 0 0 0 0 0 0 3.1104 -1.9112 -0.3930 C 0 0 0 0 0 0 1.7712 -1.6725 -0.0170 C 0 0 0 0 0 0 0.9493 -2.7547 0.3528 C 0 0 0 0 0 0 1.4629 -4.0670 0.3638 C 0 0 0 0 0 0 1.2294 -0.3724 -0.0330 N 0 0 0 0 0 0 0.0028 0.1227 -0.4620 C 0 0 0 0 0 0 0.0445 1.4758 -0.2077 C 0 0 0 0 0 0 1.2677 1.8044 0.3785 N 0 0 0 0 0 0 1.9261 0.6590 0.4610 C 0 0 0 0 0 0 1.4371 -6.9842 2.1646 H 0 0 0 0 0 0 2.9708 -7.0444 3.0329 H 0 0 0 0 0 0 2.2952 -5.4862 2.5753 H 0 0 0 0 0 0 3.5549 -6.2294 -2.0724 H 0 0 0 0 0 0 5.0875 -5.7299 -1.3060 H 0 0 0 0 0 0 4.8420 -8.3143 -1.2095 H 0 0 0 0 0 0 4.6568 -3.3869 -0.6694 H 0 0 0 0 0 0 3.7365 -1.0862 -0.6971 H 0 0 0 0 0 0 -0.0762 -2.5672 0.6326 H 0 0 0 0 0 0 0.8170 -4.8859 0.6460 H 0 0 0 0 0 0 -0.7752 -0.4853 -0.9031 H 0 0 0 0 0 0 -0.7047 2.2321 -0.3948 H 0 0 0 0 0 0 2.9158 0.5875 0.8919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 31 1 0 0 0 M END > ZINC00002732 > 8.09816 > 9.44499e-05 > 1 > ZINC00002732-9 $$$$ ZINC00002732 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.4498 -6.4630 2.2802 C 0 0 0 0 0 0 3.1595 -6.5982 0.9443 C 0 0 0 0 0 0 3.3472 -5.6719 -0.0107 C 0 0 0 0 0 0 4.0852 -6.2859 -1.1731 C 0 0 0 0 0 0 4.2778 -7.6397 -0.6889 N 0 0 0 0 0 0 3.7560 -7.8484 0.5211 C 0 0 0 0 0 0 3.7942 -8.9146 1.1228 O 0 0 0 0 0 0 2.8116 -4.2987 -0.0221 C 0 0 0 0 0 0 3.6426 -3.2323 -0.4236 C 0 0 0 0 0 0 3.1492 -1.9125 -0.4287 C 0 0 0 0 0 0 1.8175 -1.6523 -0.0358 C 0 0 0 0 0 0 0.9823 -2.7212 0.3551 C 0 0 0 0 0 0 1.4786 -4.0391 0.3620 C 0 0 0 0 0 0 1.3199 -0.3302 -0.0318 N 0 0 0 0 0 0 0.1176 0.0701 -0.5670 C 0 0 0 0 0 0 0.0080 1.4208 -0.3528 C 0 0 0 0 0 0 1.9405 0.7349 0.5004 C 0 0 0 0 0 0 1.4632 -6.9238 2.2299 H 0 0 0 0 0 0 3.0193 -6.9757 3.0568 H 0 0 0 0 0 0 2.3424 -5.4226 2.5827 H 0 0 0 0 0 0 3.4760 -6.2761 -2.0779 H 0 0 0 0 0 0 5.0359 -5.7862 -1.3618 H 0 0 0 0 0 0 4.7523 -8.3647 -1.2061 H 0 0 0 0 0 0 4.6648 -3.4227 -0.7204 H 0 0 0 0 0 0 3.8027 -1.1126 -0.7456 H 0 0 0 0 0 0 -0.0382 -2.5449 0.6640 H 0 0 0 0 0 0 0.8315 -4.8526 0.6608 H 0 0 0 0 0 0 -0.5571 -0.6227 -1.0576 H 0 0 0 0 0 0 -0.7784 2.1190 -0.6168 H 0 0 0 0 0 0 2.8969 0.7254 0.9995 H 0 0 0 0 0 0 1.1472 1.7977 0.3084 N 0 3 0 0 0 0 1.3584 2.7438 0.6124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 31 1 0 0 0 17 30 1 0 0 0 17 31 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00002732 > 47.1023 > 0.000136377 > 1 > ZINC00002732-10 $$$$ ZINC00002734 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2294 2.0307 2.1126 C 0 0 0 0 0 0 -3.3737 1.1301 0.9282 C 0 0 0 0 0 0 -4.4251 0.3481 0.7290 N 0 0 0 0 0 0 -4.1756 -0.3353 -0.4601 C 0 0 0 0 0 0 -2.9561 0.0554 -0.9604 C 0 0 0 0 0 0 -2.4709 0.9946 -0.0597 N 0 0 0 0 0 0 -1.2707 1.7249 -0.0582 C 0 0 0 0 0 0 -0.0680 1.0834 0.2909 C 0 0 0 0 0 0 1.1428 1.8051 0.2928 C 0 0 0 0 0 0 1.1515 3.1712 -0.0646 C 0 0 0 0 0 0 -0.0579 3.8107 -0.4195 C 0 0 0 0 0 0 -1.2663 3.0854 -0.4197 C 0 0 0 0 0 0 2.4265 3.9110 -0.0584 C 0 0 0 0 0 0 2.8467 4.7999 -0.9745 C 0 0 0 0 0 0 4.0973 5.3840 -0.5345 C 0 0 0 0 0 0 4.7873 6.2237 -1.1008 O 0 0 0 0 0 0 4.3879 4.8359 0.6467 N 0 0 0 0 0 0 3.3985 3.8736 1.0931 C 0 0 0 0 0 0 2.1925 5.2034 -2.2842 C 0 0 0 0 0 0 -3.2505 3.0749 1.8024 H 0 0 0 0 0 0 -4.0569 1.8662 2.8038 H 0 0 0 0 0 0 -2.3001 1.8237 2.6424 H 0 0 0 0 0 0 -4.8852 -1.0483 -0.8554 H 0 0 0 0 0 0 -2.4301 -0.2528 -1.8537 H 0 0 0 0 0 0 -0.0893 0.0372 0.5564 H 0 0 0 0 0 0 2.0594 1.2993 0.5588 H 0 0 0 0 0 0 -0.0688 4.8572 -0.6879 H 0 0 0 0 0 0 -2.1959 3.5608 -0.6945 H 0 0 0 0 0 0 5.2158 5.0792 1.1688 H 0 0 0 0 0 0 2.9247 4.1990 2.0203 H 0 0 0 0 0 0 3.8315 2.8818 1.2277 H 0 0 0 0 0 0 1.6974 6.1684 -2.1762 H 0 0 0 0 0 0 2.9489 5.2997 -3.0643 H 0 0 0 0 0 0 1.4649 4.4662 -2.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00002734 > 2.78815 > 9.35358e-05 > 1 > ZINC00002734-11 $$$$ ZINC00002734 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.5759 2.2113 2.0060 C 0 0 0 0 0 0 -3.4921 1.2051 0.9010 C 0 0 0 0 0 0 -4.0282 -0.4565 -0.4763 C 0 0 0 0 0 0 -2.7708 -0.0178 -0.8033 C 0 0 0 0 0 0 -2.4625 1.0097 0.0559 N 0 0 0 0 0 0 -1.2472 1.7279 0.0347 C 0 0 0 0 0 0 -0.0287 1.0542 0.2654 C 0 0 0 0 0 0 1.1874 1.7648 0.2331 C 0 0 0 0 0 0 1.1927 3.1494 -0.0368 C 0 0 0 0 0 0 -0.0275 3.8219 -0.2640 C 0 0 0 0 0 0 -1.2443 3.1138 -0.2313 C 0 0 0 0 0 0 2.4752 3.8750 -0.0792 C 0 0 0 0 0 0 2.8410 4.8076 -0.9749 C 0 0 0 0 0 0 4.1265 5.3567 -0.5953 C 0 0 0 0 0 0 4.7829 6.2197 -1.1650 O 0 0 0 0 0 0 4.4932 4.7436 0.5315 N 0 0 0 0 0 0 3.5261 3.7676 0.9965 C 0 0 0 0 0 0 2.1021 5.2859 -2.2125 C 0 0 0 0 0 0 -3.7888 3.1902 1.5749 H 0 0 0 0 0 0 -4.3707 1.9277 2.6966 H 0 0 0 0 0 0 -2.6228 2.2373 2.5364 H 0 0 0 0 0 0 -4.6399 -1.2415 -0.9060 H 0 0 0 0 0 0 -2.0849 -0.3483 -1.5752 H 0 0 0 0 0 0 -0.0145 -0.0071 0.4700 H 0 0 0 0 0 0 2.1176 1.2406 0.4039 H 0 0 0 0 0 0 -0.0328 4.8848 -0.4635 H 0 0 0 0 0 0 -2.1666 3.6442 -0.4207 H 0 0 0 0 0 0 5.3601 4.9523 1.0037 H 0 0 0 0 0 0 3.1244 4.0478 1.9712 H 0 0 0 0 0 0 3.9560 2.7667 1.0474 H 0 0 0 0 0 0 1.6350 6.2521 -2.0217 H 0 0 0 0 0 0 2.8035 5.4108 -3.0387 H 0 0 0 0 0 0 1.3393 4.5777 -2.5323 H 0 0 0 0 0 0 -4.4416 0.3174 0.5754 N 0 3 0 0 0 0 -5.3382 0.2310 1.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 34 2 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00002734 > 45.2125 > 6.71545e-05 > 1 > ZINC00002734-12 $$$$ ZINC00003033 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5121 2.8241 -6.7489 C 0 0 0 0 0 0 1.4347 3.8805 -6.6261 C 0 0 0 0 0 0 1.5599 4.5636 -5.4007 C 0 0 0 0 0 0 0.7656 4.1977 -4.2964 C 0 0 0 0 0 0 -0.1695 3.1401 -4.4165 C 0 0 0 0 0 0 -0.2841 2.4547 -5.6470 C 0 0 0 0 0 0 -0.9701 2.7396 -3.3087 N 0 0 0 0 0 0 -2.3821 2.6114 -3.3778 C 0 0 0 0 0 0 -3.0428 2.0758 -2.3185 C 0 0 0 0 0 0 -2.3095 1.6548 -1.1322 C 0 0 0 0 0 0 -2.8431 1.0895 -0.0274 C 0 0 0 0 0 0 -2.0162 0.6846 1.1844 C 0 0 0 0 0 0 -0.8099 1.4423 1.2526 O 0 0 0 0 0 0 -0.0379 1.4472 0.0481 C 0 0 0 0 0 0 -0.8741 1.8493 -1.1458 C 0 0 0 0 0 0 -0.2808 2.3474 -2.1785 N 0 0 0 0 0 0 -4.4648 1.9336 -2.3318 C 0 0 0 0 0 0 -5.6184 1.8315 -2.3703 N 0 0 0 0 0 0 -3.0874 3.0486 -4.4851 N 0 0 0 0 0 0 0.8979 4.8866 -3.1363 F 0 0 0 0 0 0 0.4190 2.2917 -7.6849 H 0 0 0 0 0 0 2.0493 4.1650 -7.4684 H 0 0 0 0 0 0 2.2662 5.3741 -5.2996 H 0 0 0 0 0 0 -0.9803 1.6337 -5.7391 H 0 0 0 0 0 0 -3.9029 0.8862 0.0370 H 0 0 0 0 0 0 -2.5916 0.8668 2.0924 H 0 0 0 0 0 0 -1.7991 -0.3836 1.1419 H 0 0 0 0 0 0 0.3817 0.4540 -0.1152 H 0 0 0 0 0 0 0.8014 2.1317 0.1756 H 0 0 0 0 0 0 -2.6330 3.6191 -5.1841 H 0 0 0 0 0 0 -4.0985 3.1004 -4.4911 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 17 18 3 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00003033 > 65.3056 > 9.94864e-05 > 1 > ZINC00003033-13 $$$$ ZINC00003034 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.9743 3.1037 -1.7010 C 0 0 0 0 0 0 5.9113 2.4332 -0.4643 C 0 0 0 0 0 0 4.6907 1.8879 -0.0193 C 0 0 0 0 0 0 3.5208 2.0180 -0.8005 C 0 0 0 0 0 0 3.5971 2.6775 -2.0483 C 0 0 0 0 0 0 4.8174 3.2221 -2.4949 C 0 0 0 0 0 0 2.2947 1.4506 -0.3437 N 0 0 0 0 0 0 1.0388 2.1011 -0.4480 C 0 0 0 0 0 0 -0.0878 1.3915 -0.1836 C 0 0 0 0 0 0 -0.0111 -0.0120 0.2124 C 0 0 0 0 0 0 -1.0974 -0.7891 0.4474 C 0 0 0 0 0 0 -1.1049 -2.2416 0.8999 C 0 0 0 0 0 0 0.3515 -3.1566 0.3356 S 0 0 0 0 0 0 1.5883 -1.9554 0.8863 C 0 0 0 0 0 0 1.3295 -0.5586 0.3867 C 0 0 0 0 0 0 2.3725 0.1546 0.1186 N 0 0 0 0 0 0 -1.3722 2.0149 -0.2551 C 0 0 0 0 0 0 -2.4051 2.5386 -0.2940 N 0 0 0 0 0 0 0.9524 3.4458 -0.7627 N 0 0 0 0 0 0 6.9116 3.5181 -2.0445 H 0 0 0 0 0 0 6.7989 2.3326 0.1430 H 0 0 0 0 0 0 4.6487 1.3725 0.9289 H 0 0 0 0 0 0 2.7202 2.7516 -2.6745 H 0 0 0 0 0 0 4.8666 3.7223 -3.4511 H 0 0 0 0 0 0 -2.0865 -0.3633 0.3509 H 0 0 0 0 0 0 -1.1758 -2.2817 1.9875 H 0 0 0 0 0 0 -1.9917 -2.7356 0.5009 H 0 0 0 0 0 0 1.6066 -1.9486 1.9759 H 0 0 0 0 0 0 2.5684 -2.3048 0.5590 H 0 0 0 0 0 0 0.0844 3.9646 -0.7205 H 0 0 0 0 0 0 1.7890 4.0120 -0.8002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 17 18 3 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00003034 > 47.7153 > 0.000144249 > 1 > ZINC00003034-14 $$$$ ZINC00003201 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 8.9540 0.4162 -2.2195 C 0 0 0 0 0 0 8.3463 0.5799 -3.4746 C 0 0 0 0 0 0 6.9761 0.8866 -3.5191 C 0 0 0 0 0 0 6.2217 1.0399 -2.4169 N 0 0 0 0 0 0 6.8016 0.8785 -1.2061 C 0 0 0 0 0 0 8.1694 0.5698 -1.0646 C 0 0 0 0 0 0 5.9239 1.0563 0.0357 C 0 0 1 0 0 0 6.4496 0.5395 0.8387 H 0 0 0 0 0 0 5.7548 2.5109 0.5031 C 0 0 1 0 0 0 5.3635 2.4174 1.5200 H 0 0 0 0 0 0 6.8351 3.6200 0.5757 C 0 0 2 0 0 0 7.6505 3.4614 1.2817 H 0 0 0 0 0 0 5.8565 4.7555 0.9551 C 0 0 0 0 0 0 5.0385 4.6417 -0.3428 C 0 0 2 0 0 0 4.2584 5.3816 -0.5120 H 0 0 0 0 0 0 4.6844 3.1239 -0.3970 C 0 0 2 0 0 0 4.8164 2.8279 -1.4385 H 0 0 0 0 0 0 3.4206 2.4898 -0.0334 N 0 0 0 0 0 0 2.1685 3.0900 0.1742 C 0 0 0 0 0 0 1.0218 2.3878 0.1606 C 0 0 0 0 0 0 1.1717 0.9438 -0.0835 C 0 0 0 0 0 0 2.2732 0.3219 -0.2066 N 0 0 0 0 0 0 3.4707 1.0594 -0.1221 C 0 0 0 0 0 0 4.6009 0.3986 -0.0961 N 0 0 0 0 0 0 -0.0336 0.2977 -0.1487 O 0 0 0 0 0 0 2.2198 4.4070 0.4195 O 0 0 0 0 0 0 6.1906 4.7615 -1.3235 C 0 0 0 0 0 0 7.2403 4.1188 -0.7995 C 0 0 0 0 0 0 10.0044 0.1767 -2.1434 H 0 0 0 0 0 0 8.9126 0.4680 -4.3865 H 0 0 0 0 0 0 6.4741 1.0187 -4.4661 H 0 0 0 0 0 0 8.6082 0.4496 -0.0856 H 0 0 0 0 0 0 6.3492 5.7246 1.0614 H 0 0 0 0 0 0 5.2659 4.5792 1.8565 H 0 0 0 0 0 0 0.0326 2.7915 0.3184 H 0 0 0 0 0 0 0.2114 -0.6015 -0.3103 H 0 0 0 0 0 0 1.3371 4.7137 0.5549 H 0 0 0 0 0 0 6.1177 5.2116 -2.3028 H 0 0 0 0 0 0 8.2046 3.9477 -1.2560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 9 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 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 28 2 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC00003201 > 7_R_24_5_9_8 > 9_S_7_16_11_10 > 11_R_9_28_13_12 > 14_S_16_27_13_15 > 16_S_18_9_14_17 > 52.5761 > 8.50339e-05 > 1 > 7_R_24_5_9_8 > 9_S_7_16_11_10 > 11_R_9_28_13_12 > 14_S_16_27_13_15 > 16_S_18_9_14_17 > 7_R_24_5_9_8 > 9_S_7_16_11_10 > 11_R_9_28_13_12 > 14_S_16_27_13_15 > 16_S_18_9_14_17 > ZINC00003201-15 $$$$ ZINC00003338 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7437 2.2564 -0.8525 C 0 0 0 0 0 0 -3.4060 2.8502 -0.4710 C 0 0 0 0 0 0 -3.2571 4.2331 -0.2755 C 0 0 0 0 0 0 -1.9882 4.7233 0.0737 C 0 0 0 0 0 0 -0.9277 3.8133 0.2127 C 0 0 0 0 0 0 -1.1640 2.4373 -0.0034 C 0 0 0 0 0 0 -2.3895 1.9801 -0.3384 N 0 0 0 0 0 0 -0.0717 1.4472 0.1326 C 0 0 0 0 0 0 -0.1087 0.0179 0.1535 C 0 0 0 0 0 0 1.1105 -0.4543 0.2645 N 0 0 0 0 0 0 1.8615 0.6705 0.3334 N 0 0 3 0 0 0 2.8680 0.6397 0.4322 H 0 0 0 0 0 0 1.1767 1.8385 0.2669 N 0 0 0 0 0 0 -1.2426 -0.9113 0.0928 C 0 0 0 0 0 0 -2.3209 -0.7967 0.9944 C 0 0 0 0 0 0 -3.4038 -1.6959 0.9376 C 0 0 0 0 0 0 -3.4204 -2.7372 -0.0232 C 0 0 0 0 0 0 -2.3352 -2.8547 -0.9137 C 0 0 0 0 0 0 -1.2542 -1.9538 -0.8567 C 0 0 0 0 0 0 -4.4361 -3.6590 -0.1517 O 0 0 0 0 0 0 -5.5385 -3.5676 0.7383 C 0 0 0 0 0 0 -4.9411 2.4288 -1.9102 H 0 0 0 0 0 0 -4.7602 1.1805 -0.6726 H 0 0 0 0 0 0 -5.5447 2.7106 -0.2698 H 0 0 0 0 0 0 -4.0939 4.9060 -0.3923 H 0 0 0 0 0 0 -1.8302 5.7799 0.2321 H 0 0 0 0 0 0 0.0575 4.1652 0.4800 H 0 0 0 0 0 0 -2.3230 -0.0032 1.7271 H 0 0 0 0 0 0 -4.2091 -1.5620 1.6424 H 0 0 0 0 0 0 -2.3332 -3.6461 -1.6484 H 0 0 0 0 0 0 -0.4287 -2.0602 -1.5450 H 0 0 0 0 0 0 -5.2245 -3.6916 1.7756 H 0 0 0 0 0 0 -6.0608 -2.6162 0.6290 H 0 0 0 0 0 0 -6.2499 -4.3618 0.5123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00003338 > -2.9339 > 5.81931e-05 > 1 > ZINC00003338-16 $$$$ ZINC00003338 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8129 2.4761 -0.6721 C 0 0 0 0 0 0 -3.4198 3.0002 -0.4033 C 0 0 0 0 0 0 -3.1699 4.3809 -0.3347 C 0 0 0 0 0 0 -1.8554 4.8090 -0.0862 C 0 0 0 0 0 0 -0.8518 3.8420 0.0824 C 0 0 0 0 0 0 -1.1905 2.4746 -0.0032 C 0 0 0 0 0 0 -2.4592 2.0737 -0.2401 N 0 0 0 0 0 0 -0.1628 1.4250 0.1656 C 0 0 0 0 0 0 -0.2369 0.0496 0.1948 C 0 0 0 0 0 0 1.0703 -0.3452 0.3644 N 0 0 0 0 0 0 1.9164 0.6953 0.4479 N 0 0 0 0 0 0 1.3882 -1.2988 0.4480 H 0 0 0 0 0 0 1.1926 1.7617 0.3317 N 0 0 0 0 0 0 -1.3112 -0.9332 0.1121 C 0 0 0 0 0 0 -2.4528 -0.8280 0.9325 C 0 0 0 0 0 0 -3.4803 -1.7888 0.8672 C 0 0 0 0 0 0 -3.3797 -2.8848 -0.0242 C 0 0 0 0 0 0 -2.2361 -2.9903 -0.8390 C 0 0 0 0 0 0 -1.2109 -2.0273 -0.7725 C 0 0 0 0 0 0 -4.3331 -3.8705 -0.1550 O 0 0 0 0 0 0 -5.5054 -3.7761 0.6405 C 0 0 0 0 0 0 -5.1197 2.7306 -1.6862 H 0 0 0 0 0 0 -4.8535 1.3912 -0.5654 H 0 0 0 0 0 0 -5.5243 2.9141 0.0275 H 0 0 0 0 0 0 -3.9653 5.0986 -0.4714 H 0 0 0 0 0 0 -1.6201 5.8615 -0.0268 H 0 0 0 0 0 0 0.1684 4.1412 0.2729 H 0 0 0 0 0 0 -2.5474 0.0053 1.6139 H 0 0 0 0 0 0 -4.3353 -1.6584 1.5118 H 0 0 0 0 0 0 -2.1494 -3.8188 -1.5263 H 0 0 0 0 0 0 -0.3509 -2.1268 -1.4181 H 0 0 0 0 0 0 -5.2690 -3.8157 1.7047 H 0 0 0 0 0 0 -6.0598 -2.8614 0.4263 H 0 0 0 0 0 0 -6.1604 -4.6181 0.4171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00003338 > -16.8164 > 0.000138699 > 1 > ZINC00003338-17 $$$$ ZINC00003338 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.6806 2.6706 -1.3025 C 0 0 0 0 0 0 -3.4020 3.0722 -0.6017 C 0 0 0 0 0 0 -3.2688 4.3347 0.0016 C 0 0 0 0 0 0 -2.0547 4.6476 0.6355 C 0 0 0 0 0 0 -1.0252 3.6900 0.6379 C 0 0 0 0 0 0 -1.2530 2.4477 0.0110 C 0 0 0 0 0 0 -2.4172 2.1552 -0.5998 N 0 0 0 0 0 0 -0.2230 1.4151 -0.0425 C 0 0 0 0 0 0 -0.2090 0.0395 -0.0525 C 0 0 0 0 0 0 1.1346 -0.3633 -0.1288 N 0 0 0 0 0 0 1.9133 0.6697 -0.1585 N 0 0 0 0 0 0 1.4698 2.6864 -0.1322 H 0 0 0 0 0 0 1.1106 1.7459 -0.0961 N 0 0 0 0 0 0 -1.2807 -0.9635 0.0263 C 0 0 0 0 0 0 -2.4628 -0.7118 0.7543 C 0 0 0 0 0 0 -3.4861 -1.6776 0.8256 C 0 0 0 0 0 0 -3.3420 -2.9242 0.1685 C 0 0 0 0 0 0 -2.1588 -3.1755 -0.5525 C 0 0 0 0 0 0 -1.1377 -2.2080 -0.6234 C 0 0 0 0 0 0 -4.2889 -3.9248 0.1841 O 0 0 0 0 0 0 -5.4892 -3.6982 0.9076 C 0 0 0 0 0 0 -4.6406 2.9667 -2.3505 H 0 0 0 0 0 0 -4.8230 1.5902 -1.2568 H 0 0 0 0 0 0 -5.5442 3.1466 -0.8387 H 0 0 0 0 0 0 -4.0784 5.0496 -0.0188 H 0 0 0 0 0 0 -1.9160 5.6060 1.1139 H 0 0 0 0 0 0 -0.0918 3.9065 1.1334 H 0 0 0 0 0 0 -2.5909 0.2315 1.2634 H 0 0 0 0 0 0 -4.3714 -1.4346 1.3917 H 0 0 0 0 0 0 -2.0335 -4.1221 -1.0571 H 0 0 0 0 0 0 -0.2380 -2.4216 -1.1820 H 0 0 0 0 0 0 -5.2905 -3.5335 1.9674 H 0 0 0 0 0 0 -6.0419 -2.8479 0.5059 H 0 0 0 0 0 0 -6.1298 -4.5761 0.8252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00003338 > -29.6111 > 0.000106439 > 1 > ZINC00003338-18 $$$$ ZINC00003432 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.0442 1.7555 -0.0878 C 0 0 0 0 0 0 -0.6906 1.8612 1.1619 N 0 0 0 0 0 0 -0.1353 1.9504 2.4325 C 0 0 0 0 0 0 1.1866 1.9473 2.9181 C 0 0 0 0 0 0 1.4098 2.0629 4.3046 C 0 0 0 0 0 0 0.3147 2.1808 5.1866 C 0 0 0 0 0 0 -1.0045 2.1836 4.6919 C 0 0 0 0 0 0 -1.2506 2.0681 3.3072 C 0 0 0 0 0 0 -2.4366 2.0482 2.6028 N 0 0 0 0 0 0 -2.0380 1.9095 1.3369 C 0 0 0 0 0 0 -3.0166 1.8319 0.2542 C 0 0 0 0 0 0 -4.0307 2.8079 0.1562 C 0 0 0 0 0 0 -4.9776 2.7479 -0.8851 C 0 0 0 0 0 0 -4.9198 1.7072 -1.8308 C 0 0 0 0 0 0 -3.9161 0.7228 -1.7340 C 0 0 0 0 0 0 -2.9687 0.7853 -0.6925 C 0 0 0 0 0 0 -5.8413 1.6594 -2.8336 O 0 0 0 0 0 0 0.5207 2.2935 6.5277 O 0 0 0 0 0 0 0.1604 0.7063 -0.3596 H 0 0 0 0 0 0 1.0312 2.2059 0.0173 H 0 0 0 0 0 0 -0.4853 2.2794 -0.8845 H 0 0 0 0 0 0 2.0171 1.8570 2.2361 H 0 0 0 0 0 0 2.4241 2.0604 4.6789 H 0 0 0 0 0 0 -1.8394 2.2740 5.3686 H 0 0 0 0 0 0 -4.0802 3.6019 0.8875 H 0 0 0 0 0 0 -5.7512 3.4988 -0.9549 H 0 0 0 0 0 0 -3.8645 -0.0852 -2.4486 H 0 0 0 0 0 0 -2.2075 0.0238 -0.6132 H 0 0 0 0 0 0 -5.7530 0.9099 -3.4011 H 0 0 0 0 0 0 1.4294 2.2869 6.7864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00003432 > -0.00280764 > 4.95088e-05 > 1 > ZINC00003432-19 $$$$ ZINC00003432 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1560 1.7099 0.0183 C 0 0 0 0 0 0 -0.7200 1.8503 1.1911 N 0 0 0 0 0 0 -0.1399 1.9436 2.4577 C 0 0 0 0 0 0 1.1870 1.9096 2.8794 C 0 0 0 0 0 0 1.4207 2.0371 4.2663 C 0 0 0 0 0 0 0.3518 2.1912 5.1772 C 0 0 0 0 0 0 -0.9883 2.2232 4.7388 C 0 0 0 0 0 0 -1.2106 2.0975 3.3695 C 0 0 0 0 0 0 -2.0757 1.9314 1.3036 C 0 0 0 0 0 0 -3.0621 1.8604 0.2135 C 0 0 0 0 0 0 -4.1112 2.8032 0.1355 C 0 0 0 0 0 0 -5.0678 2.7308 -0.8954 C 0 0 0 0 0 0 -4.9887 1.7121 -1.8613 C 0 0 0 0 0 0 -3.9497 0.7646 -1.7962 C 0 0 0 0 0 0 -2.9949 0.8411 -0.7626 C 0 0 0 0 0 0 -5.9235 1.6570 -2.8494 O 0 0 0 0 0 0 0.5829 2.3136 6.5141 O 0 0 0 0 0 0 0.5702 0.7010 -0.0095 H 0 0 0 0 0 0 0.9631 2.4424 0.0654 H 0 0 0 0 0 0 -0.4120 1.8908 -0.8950 H 0 0 0 0 0 0 2.0043 1.7902 2.1821 H 0 0 0 0 0 0 2.4429 2.0144 4.6227 H 0 0 0 0 0 0 -1.7864 2.3417 5.4583 H 0 0 0 0 0 0 -4.1855 3.6024 0.8581 H 0 0 0 0 0 0 -5.8645 3.4598 -0.9520 H 0 0 0 0 0 0 -3.8774 -0.0241 -2.5316 H 0 0 0 0 0 0 -2.2047 0.1053 -0.7193 H 0 0 0 0 0 0 -5.8023 0.9627 -3.4798 H 0 0 0 0 0 0 1.4830 2.2950 6.8104 H 0 0 0 0 0 0 -2.3891 2.0874 2.6158 N 0 3 0 0 0 0 -3.3426 2.1601 2.9448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 30 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00003432 > 25.1542 > 8.22636e-05 > 1 > ZINC00003432-20 $$$$ ZINC00003434 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.1578 -0.9736 -1.7973 C 0 0 0 0 0 0 -0.9835 -1.2715 -0.8779 C 0 0 0 0 0 0 -1.2143 -2.0322 0.2878 C 0 0 0 0 0 0 -0.1523 -2.3639 1.1482 C 0 0 0 0 0 0 1.1545 -1.9381 0.8475 C 0 0 0 0 0 0 1.3922 -1.1759 -0.3110 C 0 0 0 0 0 0 0.3312 -0.8294 -1.1758 C 0 0 0 0 0 0 0.5889 -0.0831 -2.2694 N 0 0 0 0 0 0 1.6345 -0.4614 -3.2149 C 0 0 0 0 0 0 1.2270 -0.1511 -4.6630 C 0 0 0 0 0 0 0.6855 1.2576 -4.8277 C 0 0 0 0 0 0 0.6801 1.8686 -6.0994 C 0 0 0 0 0 0 0.1732 3.1742 -6.2532 C 0 0 0 0 0 0 -0.3290 3.8689 -5.1378 C 0 0 0 0 0 0 -0.3274 3.2600 -3.8682 C 0 0 0 0 0 0 0.1766 1.9532 -3.7063 C 0 0 0 0 0 0 0.1698 1.3174 -2.3222 C 0 0 0 0 0 0 0.1645 3.7730 -7.4779 O 0 0 0 0 0 0 -0.3994 -3.1008 2.2677 O 0 0 0 0 0 0 -2.6077 -0.0154 -1.5399 H 0 0 0 0 0 0 -1.8462 -0.9404 -2.8419 H 0 0 0 0 0 0 -2.9247 -1.7431 -1.7099 H 0 0 0 0 0 0 -2.2118 -2.3724 0.5244 H 0 0 0 0 0 0 1.9811 -2.1848 1.4964 H 0 0 0 0 0 0 2.3968 -0.8443 -0.5264 H 0 0 0 0 0 0 2.5384 0.0956 -2.9644 H 0 0 0 0 0 0 1.8777 -1.5205 -3.1170 H 0 0 0 0 0 0 2.0773 -0.3040 -5.3282 H 0 0 0 0 0 0 0.4488 -0.8470 -4.9783 H 0 0 0 0 0 0 1.0655 1.3282 -6.9510 H 0 0 0 0 0 0 -0.7172 4.8699 -5.2569 H 0 0 0 0 0 0 -0.7159 3.8004 -3.0177 H 0 0 0 0 0 0 -0.8296 1.4243 -1.9011 H 0 0 0 0 0 0 0.8338 1.8975 -1.6801 H 0 0 0 0 0 0 0.5114 3.2268 -8.1652 H 0 0 0 0 0 0 0.3696 -3.2773 2.7865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00003434 > 0.562326 > 7.82148e-05 > 1 > ZINC00003434-21 $$$$ ZINC00003439 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -6.8518 1.7989 -0.0132 C 0 0 0 0 0 0 -6.0344 0.5217 -0.0200 C 0 0 0 0 0 0 -6.6708 -0.7424 -0.0200 C 0 0 0 0 0 0 -5.9070 -1.9328 -0.0280 C 0 0 0 0 0 0 -4.5008 -1.8746 -0.0371 C 0 0 0 0 0 0 -3.8890 -0.6117 -0.0384 C 0 0 0 0 0 0 -4.6216 0.5949 -0.0304 C 0 0 0 0 0 0 -3.7478 1.6625 -0.0349 N 0 0 0 0 0 0 -2.5399 1.0743 -0.0448 C 0 0 0 0 0 0 -2.5442 -0.2978 -0.0475 O 0 0 0 0 0 0 -1.2411 1.7499 -0.0531 C 0 0 0 0 0 0 -0.0353 1.0122 -0.0628 C 0 0 0 0 0 0 1.2072 1.6767 -0.0706 C 0 0 0 0 0 0 1.2558 3.0828 -0.0688 C 0 0 0 0 0 0 0.0602 3.8273 -0.0592 C 0 0 0 0 0 0 -1.1817 3.1615 -0.0514 C 0 0 0 0 0 0 2.4640 3.7130 -0.0765 O 0 0 0 0 0 0 -6.5187 -3.1489 -0.0275 O 0 0 0 0 0 0 -6.7668 2.3023 -0.9767 H 0 0 0 0 0 0 -7.9060 1.6038 0.1834 H 0 0 0 0 0 0 -6.4823 2.4784 0.7559 H 0 0 0 0 0 0 -7.7503 -0.7892 -0.0141 H 0 0 0 0 0 0 -3.9057 -2.7744 -0.0435 H 0 0 0 0 0 0 -0.0553 -0.0678 -0.0642 H 0 0 0 0 0 0 2.1247 1.1062 -0.0780 H 0 0 0 0 0 0 0.0803 4.9071 -0.0578 H 0 0 0 0 0 0 -2.0969 3.7363 -0.0440 H 0 0 0 0 0 0 2.4032 4.6555 -0.0747 H 0 0 0 0 0 0 -7.4633 -3.1147 -0.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00003439 > -2.67622 > 0.000126363 > 1 > ZINC00003439-22 $$$$ ZINC00004264 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 5.3998 -1.6067 0.5196 C 0 0 0 0 0 0 3.9428 -1.8800 0.2233 C 0 0 0 0 0 0 3.2668 -2.6811 0.9517 N 0 0 0 0 0 0 1.9130 -3.0594 0.5649 N 0 0 0 0 0 0 0.9629 -2.2060 0.4015 C 0 0 0 0 0 0 1.1635 -0.7227 0.3509 C 0 0 0 0 0 0 0.2089 0.1338 0.9582 C 0 0 0 0 0 0 0.3799 1.5208 0.8416 C 0 0 0 0 0 0 1.4460 2.0637 0.1591 C 0 0 0 0 0 0 2.4198 1.2562 -0.4450 C 0 0 0 0 0 0 2.2762 -0.1495 -0.3393 C 0 0 0 0 0 0 3.3533 -1.0584 -0.9082 C 0 0 0 0 0 0 1.3705 3.4176 0.1978 O 0 0 0 0 0 0 0.2131 3.7160 0.9359 C 0 0 0 0 0 0 -0.4030 2.5163 1.3285 O 0 0 0 0 0 0 -0.4029 -2.7581 0.1789 C 0 0 0 0 0 0 -0.8358 -3.8988 0.8934 C 0 0 0 0 0 0 -2.1247 -4.4263 0.6824 C 0 0 0 0 0 0 -2.9900 -3.8220 -0.2498 C 0 0 0 0 0 0 -2.5640 -2.6907 -0.9722 C 0 0 0 0 0 0 -1.2749 -2.1631 -0.7620 C 0 0 0 0 0 0 -4.2150 -4.3231 -0.4502 N 0 0 0 0 0 0 5.7450 -2.2228 1.3506 H 0 0 0 0 0 0 6.0122 -1.8335 -0.3527 H 0 0 0 0 0 0 5.5387 -0.5596 0.7881 H 0 0 0 0 0 0 -0.6417 -0.2639 1.4928 H 0 0 0 0 0 0 3.2573 1.7062 -0.9573 H 0 0 0 0 0 0 4.1331 -0.4729 -1.3956 H 0 0 0 0 0 0 2.9344 -1.7194 -1.6679 H 0 0 0 0 0 0 0.4821 4.2949 1.8204 H 0 0 0 0 0 0 -0.4750 4.2969 0.3206 H 0 0 0 0 0 0 -0.1774 -4.3718 1.6084 H 0 0 0 0 0 0 -2.4362 -5.2960 1.2423 H 0 0 0 0 0 0 -3.2171 -2.2193 -1.6919 H 0 0 0 0 0 0 -0.9609 -1.2996 -1.3300 H 0 0 0 0 0 0 -4.8054 -3.9802 -1.1938 H 0 0 0 0 0 0 -4.4946 -5.1969 -0.0286 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 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 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 15 1 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 10 27 1 0 0 0 11 12 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00004264 > 48.1749 > 8.46221e-05 > 1 > ZINC00004264-23 $$$$ ZINC00004461 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6401 4.7225 1.9903 C 0 0 0 0 0 0 7.4305 5.1505 0.7340 C 0 0 1 0 0 0 7.1004 6.1615 0.4915 H 0 0 0 0 0 0 8.9492 5.1998 1.0437 C 0 0 0 0 0 0 9.7938 5.2989 -0.2297 C 0 0 0 0 0 0 10.8995 5.8285 -0.2200 O 0 0 0 0 0 0 9.2605 4.7505 -1.3358 N 0 0 0 0 0 0 8.0322 4.1345 -1.4318 N 0 0 0 0 0 0 7.1542 4.2794 -0.4929 C 0 0 0 0 0 0 5.8725 3.5631 -0.5947 C 0 0 0 0 0 0 5.8758 2.1549 -0.6505 C 0 0 0 0 0 0 4.6475 1.4718 -0.7505 C 0 0 0 0 0 0 3.4360 2.1920 -0.7958 C 0 0 0 0 0 0 3.4497 3.6043 -0.7581 C 0 0 0 0 0 0 4.6716 4.2987 -0.6580 C 0 0 0 0 0 0 2.2534 1.5065 -0.8889 O 0 0 0 0 0 0 1.3457 1.6663 0.1276 C 0 0 0 0 0 0 0.0019 1.9492 -0.1743 C 0 0 0 0 0 0 -0.9140 2.1051 0.8806 C 0 0 0 0 0 0 -0.4492 1.9647 2.1995 C 0 0 0 0 0 0 0.8330 1.6868 2.5024 N 0 0 0 0 0 0 1.7064 1.5363 1.4864 C 0 0 0 0 0 0 6.8410 3.6834 2.2550 H 0 0 0 0 0 0 6.9167 5.3365 2.8479 H 0 0 0 0 0 0 5.5635 4.8334 1.8626 H 0 0 0 0 0 0 9.1826 6.0380 1.7005 H 0 0 0 0 0 0 9.2598 4.2930 1.5632 H 0 0 0 0 0 0 9.8195 4.7379 -2.1762 H 0 0 0 0 0 0 6.8050 1.6038 -0.6175 H 0 0 0 0 0 0 4.6315 0.3925 -0.7925 H 0 0 0 0 0 0 2.5207 4.1532 -0.8063 H 0 0 0 0 0 0 4.6817 5.3788 -0.6316 H 0 0 0 0 0 0 -0.3189 2.0479 -1.2009 H 0 0 0 0 0 0 -1.9528 2.3252 0.6853 H 0 0 0 0 0 0 -1.1259 2.0778 3.0336 H 0 0 0 0 0 0 2.7240 1.3081 1.7676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC00004461 > 2_S_9_4_1_3 > -3.60246 > 7.88678e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00004461-24 $$$$ ZINC00004511 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.8009 3.3667 0.4615 C 0 0 0 0 0 0 6.5165 1.8661 0.5960 C 0 0 0 0 0 0 5.1419 1.4761 0.0255 C 0 0 0 0 0 0 4.7894 0.0101 0.2225 C 0 0 0 0 0 0 3.6181 -0.6019 0.4160 C 0 0 0 0 0 0 3.8363 -1.9485 0.5201 O 0 0 0 0 0 0 5.1714 -2.1854 0.4433 C 0 0 0 0 0 0 5.7216 -3.2781 0.5210 O 0 0 0 0 0 0 5.7594 -0.9537 0.2645 N 0 0 0 0 0 0 6.7541 -0.8244 0.1707 H 0 0 0 0 0 0 2.2567 -0.0357 0.3772 C 0 0 0 0 0 0 1.9281 0.8781 -0.6423 C 0 0 0 0 0 0 0.6308 1.4075 -0.6829 C 0 0 0 0 0 0 -0.3187 1.0887 0.2115 N 0 0 0 0 0 0 -0.0220 0.2209 1.1992 C 0 0 0 0 0 0 1.2638 -0.3743 1.3322 C 0 0 0 0 0 0 1.5175 -1.2650 2.4046 C 0 0 0 0 0 0 0.5041 -1.5741 3.3309 C 0 0 0 0 0 0 -0.7688 -0.9945 3.1972 C 0 0 0 0 0 0 -1.0202 -0.1037 2.1379 C 0 0 0 0 0 0 7.7799 3.6155 0.8724 H 0 0 0 0 0 0 6.7915 3.6796 -0.5831 H 0 0 0 0 0 0 6.0583 3.9601 0.9960 H 0 0 0 0 0 0 6.5696 1.5844 1.6488 H 0 0 0 0 0 0 7.3043 1.3111 0.0854 H 0 0 0 0 0 0 5.0898 1.7090 -1.0387 H 0 0 0 0 0 0 4.3721 2.0758 0.5139 H 0 0 0 0 0 0 2.6466 1.1620 -1.3973 H 0 0 0 0 0 0 0.3454 2.1049 -1.4573 H 0 0 0 0 0 0 2.4853 -1.7224 2.5383 H 0 0 0 0 0 0 0.7040 -2.2578 4.1456 H 0 0 0 0 0 0 -1.5504 -1.2295 3.9059 H 0 0 0 0 0 0 -1.9942 0.3482 2.0318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00004511 > -21.3858 > 0.000135918 > 1 > ZINC00004511-25 $$$$ ZINC00004803 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.6582 -1.4950 -4.0280 C 0 0 0 0 0 0 5.6303 -1.9236 -2.9390 C 0 0 0 0 0 0 5.3592 -1.6303 -1.5680 C 0 0 0 0 0 0 6.2710 -2.0336 -0.5557 C 0 0 0 0 0 0 7.4320 -2.7207 -0.9442 C 0 0 0 0 0 0 7.6813 -2.9967 -2.2679 C 0 0 0 0 0 0 6.8125 -2.6195 -3.2990 C 0 0 0 0 0 0 7.1052 -2.9162 -4.5884 F 0 0 0 0 0 0 8.8886 -3.6725 -2.2988 N 0 0 0 0 0 0 9.3684 -4.0240 -3.1122 H 0 0 0 0 0 0 9.3725 -3.8083 -1.0082 C 0 0 0 0 0 0 10.4130 -4.3512 -0.6544 O 0 0 0 0 0 0 8.4539 -3.2109 -0.1809 O 0 0 0 0 0 0 4.2299 -0.9677 -1.2463 N 0 0 0 0 0 0 3.7791 -0.5493 0.0688 C 0 0 0 0 0 0 2.4327 0.1372 0.0014 C 0 0 0 0 0 0 1.2849 -0.6011 -0.3544 C 0 0 0 0 0 0 0.0301 0.0344 -0.4294 C 0 0 0 0 0 0 -0.0795 1.4109 -0.1516 C 0 0 0 0 0 0 1.0660 2.1515 0.1997 C 0 0 0 0 0 0 2.3211 1.5160 0.2750 C 0 0 0 0 0 0 4.5462 -0.4106 -4.0301 H 0 0 0 0 0 0 4.9992 -1.7960 -5.0186 H 0 0 0 0 0 0 3.6801 -1.9468 -3.8618 H 0 0 0 0 0 0 6.0975 -1.8288 0.4898 H 0 0 0 0 0 0 3.6222 -0.6767 -1.9997 H 0 0 0 0 0 0 4.5159 0.1217 0.5133 H 0 0 0 0 0 0 3.6973 -1.4176 0.7247 H 0 0 0 0 0 0 1.3688 -1.6570 -0.5689 H 0 0 0 0 0 0 -0.8482 -0.5339 -0.6995 H 0 0 0 0 0 0 -1.0419 1.8988 -0.2086 H 0 0 0 0 0 0 0.9821 3.2078 0.4107 H 0 0 0 0 0 0 3.1967 2.0907 0.5404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004803 > 3.56814 > 0.000130254 > 1 > ZINC00004803-26 $$$$ ZINC00005253 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.9130 1.5604 -5.8401 C 0 0 0 0 0 0 -5.5764 1.9460 -6.0921 C 0 0 0 0 0 0 -4.6006 1.8676 -5.0742 C 0 0 0 0 0 0 -4.9872 1.3980 -3.7987 C 0 0 0 0 0 0 -6.3059 1.0191 -3.5640 C 0 0 0 0 0 0 -7.2905 1.0902 -4.5646 C 0 0 0 0 0 0 -6.4954 0.5534 -2.1521 C 0 0 0 0 0 0 -5.0704 0.6444 -1.5636 C 0 0 0 0 0 0 -4.2154 1.2184 -2.6186 N 0 0 0 0 0 0 -2.9113 1.5612 -2.4426 C 0 0 0 0 0 0 -2.2290 2.0959 -3.3167 O 0 0 0 0 0 0 -2.2267 1.2728 -1.0916 C 0 0 1 0 0 0 -2.7548 0.4845 -0.5596 H 0 0 0 0 0 0 -0.7779 0.7250 -1.2862 C 0 0 0 0 0 0 -0.0693 0.3759 0.0436 C 0 0 0 0 0 0 -0.3994 1.3899 1.0828 C 0 0 0 0 0 0 -1.3684 2.3514 0.9905 C 0 0 0 0 0 0 -1.4148 3.1071 2.1595 N 0 0 0 0 0 0 -0.4595 2.5736 2.9168 C 0 0 0 0 0 0 0.1731 1.5477 2.3326 N 0 0 0 0 0 0 0.9244 1.0073 2.7350 H 0 0 0 0 0 0 -2.2518 2.5426 -0.1985 C 0 0 0 0 0 0 -7.6487 1.6264 -6.6285 H 0 0 0 0 0 0 -5.2965 2.3042 -7.0721 H 0 0 0 0 0 0 -3.5861 2.1655 -5.2929 H 0 0 0 0 0 0 -8.3099 0.7940 -4.3647 H 0 0 0 0 0 0 -7.1921 1.2113 -1.6313 H 0 0 0 0 0 0 -6.8854 -0.4647 -2.1292 H 0 0 0 0 0 0 -4.7164 -0.3532 -1.3006 H 0 0 0 0 0 0 -5.0646 1.2624 -0.6648 H 0 0 0 0 0 0 -0.1882 1.4949 -1.7877 H 0 0 0 0 0 0 -0.7697 -0.1375 -1.9539 H 0 0 0 0 0 0 -0.3999 -0.6053 0.3861 H 0 0 0 0 0 0 1.0090 0.3122 -0.1069 H 0 0 0 0 0 0 -0.2229 2.9327 3.9082 H 0 0 0 0 0 0 -1.9080 3.4087 -0.7662 H 0 0 0 0 0 0 -3.2701 2.7682 0.1183 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 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 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 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 22 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 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00005253 > 12_S_10_22_14_13 > 31.7103 > 9.88374e-05 > 1 > 12_S_10_22_14_13 > 12_S_10_22_14_13 > ZINC00005253-27 $$$$ ZINC00005669 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.0583 1.0718 0.2914 C 0 0 0 0 0 0 1.1576 1.7205 0.0192 C 0 0 0 0 0 0 1.2105 3.1236 -0.1073 C 0 0 0 0 0 0 0.0183 3.8965 0.0440 C 0 0 0 0 0 0 -1.2031 3.2274 0.3167 C 0 0 0 0 0 0 -1.2342 1.8252 0.4389 C 0 0 0 0 0 0 -2.3963 3.8942 0.4757 O 0 0 0 0 0 0 -2.4669 5.2598 0.3329 C 0 0 0 0 0 0 -1.3640 5.9984 0.0921 C 0 0 0 0 0 0 -0.0423 5.3874 -0.0665 C 0 0 0 0 0 0 0.9419 6.1017 -0.2752 O 0 0 0 0 0 0 -3.8055 5.8512 0.5352 C 0 0 0 0 0 0 -3.9686 7.2004 0.9539 C 0 0 0 0 0 0 -5.2571 7.7540 1.1275 C 0 0 0 0 0 0 -6.3700 6.9360 0.8779 C 0 0 0 0 0 0 -6.2168 5.6211 0.4629 C 0 0 0 0 0 0 -4.9457 5.0499 0.2832 C 0 0 0 0 0 0 -7.5565 4.9799 0.2402 C 0 0 0 0 0 0 -8.5114 6.1615 0.5235 C 0 0 0 0 0 0 -7.6622 7.2628 0.9742 N 0 0 0 0 0 0 2.4116 3.6655 -0.3724 N 0 0 0 0 0 0 -0.0878 -0.0036 0.3860 H 0 0 0 0 0 0 2.0524 1.1255 -0.0940 H 0 0 0 0 0 0 -2.1698 1.3270 0.6484 H 0 0 0 0 0 0 -1.4128 7.0707 -0.0075 H 0 0 0 0 0 0 -3.1134 7.8241 1.1629 H 0 0 0 0 0 0 -5.3786 8.7765 1.4526 H 0 0 0 0 0 0 -4.8490 4.0257 -0.0456 H 0 0 0 0 0 0 -7.6526 4.6052 -0.7792 H 0 0 0 0 0 0 -7.7046 4.1599 0.9433 H 0 0 0 0 0 0 -9.2486 5.9046 1.2855 H 0 0 0 0 0 0 -9.0459 6.4563 -0.3807 H 0 0 0 0 0 0 -7.9552 8.2237 0.8671 H 0 0 0 0 0 0 3.2639 3.1261 -0.4016 H 0 0 0 0 0 0 2.5062 4.6757 -0.4325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00005669 > 36.2105 > 0.000109831 > 1 > ZINC00005669-28 $$$$ ZINC00005790 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 1.3524 -9.0666 -0.3048 C 0 0 0 0 0 0 2.0892 -7.8610 -0.1635 O 0 0 0 0 0 0 1.4059 -6.6686 -0.2308 C 0 0 0 0 0 0 0.0055 -6.5580 -0.4378 C 0 0 0 0 0 0 -0.6231 -5.2940 -0.4949 C 0 0 0 0 0 0 0.1267 -4.1059 -0.3455 C 0 0 0 0 0 0 1.5273 -4.2479 -0.1420 C 0 0 0 0 0 0 2.1678 -5.4946 -0.0829 C 0 0 0 0 0 0 2.1130 -2.9987 -0.0255 O 0 0 0 0 0 0 1.0851 -2.1010 -0.1511 C 0 0 0 0 0 0 -0.1210 -2.6947 -0.3418 C 0 0 0 0 0 0 -1.3425 -1.8573 -0.5363 C 0 0 0 0 0 0 -1.1941 -0.5142 -0.0363 O 0 0 0 0 0 0 0.0583 0.0874 -0.0408 C 0 0 0 0 0 0 1.2621 -0.6649 -0.0788 C 0 0 0 0 0 0 2.5150 -0.0039 -0.0405 C 0 0 0 0 0 0 2.5580 1.4024 0.0339 C 0 0 0 0 0 0 1.3661 2.1511 0.0803 C 0 0 0 0 0 0 0.1207 1.4925 0.0486 C 0 0 0 0 0 0 1.4265 3.5128 0.1599 O 0 0 0 0 0 0 3.6915 -0.6997 -0.0736 O 0 0 0 0 0 0 0.6037 -9.1705 0.4817 H 0 0 0 0 0 0 0.8653 -9.1240 -1.2791 H 0 0 0 0 0 0 2.0323 -9.9148 -0.2262 H 0 0 0 0 0 0 -0.6129 -7.4355 -0.5564 H 0 0 0 0 0 0 -1.6890 -5.2320 -0.6523 H 0 0 0 0 0 0 3.2334 -5.5531 0.0736 H 0 0 0 0 0 0 -1.5923 -1.8018 -1.5963 H 0 0 0 0 0 0 -2.1989 -2.3143 -0.0400 H 0 0 0 0 0 0 3.5119 1.9091 0.0613 H 0 0 0 0 0 0 -0.8001 2.0546 0.0920 H 0 0 0 0 0 0 0.5833 3.9369 0.1978 H 0 0 0 0 0 0 3.5415 -1.6378 -0.0735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00005790 > 27.2376 > 0.000107981 > 1 > ZINC00005790-29 $$$$ ZINC00006893 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.4830 2.5660 -2.6418 C 0 0 0 0 0 0 -2.1116 2.1014 -1.3127 C 0 0 0 0 0 0 -1.1957 2.1703 -0.0597 C 0 0 1 0 0 0 0.0195 1.2404 -0.1529 C 0 0 0 0 0 0 -0.0647 0.0390 -0.4200 O 0 0 0 0 0 0 1.1323 1.9701 0.0001 N 0 0 0 0 0 0 0.8379 3.2762 0.0891 C 0 0 0 0 0 0 1.6214 4.2120 0.2265 O 0 0 0 0 0 0 -0.4831 3.4320 -0.0111 N 0 0 0 0 0 0 2.4525 1.4505 0.0219 C 0 0 0 0 0 0 2.7794 0.3575 0.7241 N 0 0 0 0 0 0 4.1309 0.0287 0.6000 C 0 0 0 0 0 0 4.8328 0.8951 -0.2000 C 0 0 0 0 0 0 3.8197 2.1634 -0.8359 S 0 0 0 0 0 0 -1.9852 1.8759 1.2294 C 0 0 0 0 0 0 -2.6459 0.6333 1.3820 C 0 0 0 0 0 0 -3.3834 0.3444 2.5458 C 0 0 0 0 0 0 -3.4761 1.2978 3.5754 C 0 0 0 0 0 0 -2.8300 2.5396 3.4382 C 0 0 0 0 0 0 -2.0915 2.8287 2.2743 C 0 0 0 0 0 0 -1.1824 3.6134 -2.6070 H 0 0 0 0 0 0 -0.6071 1.9711 -2.9026 H 0 0 0 0 0 0 -2.1982 2.4627 -3.4583 H 0 0 0 0 0 0 -2.4752 1.0806 -1.4403 H 0 0 0 0 0 0 -3.0008 2.7055 -1.1286 H 0 0 0 0 0 0 -0.9399 4.3273 0.0303 H 0 0 0 0 0 0 4.5085 -0.8408 1.1192 H 0 0 0 0 0 0 5.8818 0.8645 -0.4518 H 0 0 0 0 0 0 -2.5813 -0.1173 0.6063 H 0 0 0 0 0 0 -3.8754 -0.6122 2.6488 H 0 0 0 0 0 0 -4.0404 1.0758 4.4698 H 0 0 0 0 0 0 -2.9001 3.2725 4.2291 H 0 0 0 0 0 0 -1.6109 3.7931 2.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00006893 > 3_R_9_4_15_2 > 10.9704 > 0.000187493 > 1 > 3_R_9_4_15_2 > 3_R_9_4_15_2 > ZINC00006893-30 $$$$ ZINC00006896 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.9048 8.1440 4.5304 C 0 0 0 0 0 0 2.9351 6.7419 4.4283 C 0 0 0 0 0 0 2.7894 6.1261 3.1713 C 0 0 0 0 0 0 2.6046 6.9017 2.0040 C 0 0 0 0 0 0 2.5921 8.3172 2.1102 C 0 0 0 0 0 0 2.7360 8.9275 3.3741 C 0 0 0 0 0 0 2.4141 9.2060 0.8890 C 0 0 0 0 0 0 2.6902 8.4793 -0.4314 C 0 0 0 0 0 0 1.9712 7.1299 -0.4663 C 0 0 0 0 0 0 2.4632 6.1951 0.6551 C 0 0 2 0 0 0 3.4674 5.8564 0.3941 H 0 0 0 0 0 0 1.6142 5.0185 0.7464 N 0 0 0 0 0 0 1.5771 3.9756 -0.1004 C 0 0 0 0 0 0 0.6450 2.9242 0.0755 C 0 0 0 0 0 0 0.7168 1.8833 -0.8870 C 0 0 0 0 0 0 -0.2650 0.9915 -0.5208 N 0 0 0 0 0 0 -0.4468 0.1419 -1.0323 H 0 0 0 0 0 0 -0.8582 1.5181 0.6034 C 0 0 0 0 0 0 -0.3600 2.6597 1.0016 N 0 0 0 0 0 0 1.5753 1.7990 -1.9375 N 0 0 0 0 0 0 2.3937 2.8556 -1.9735 C 0 0 0 0 0 0 2.4414 3.9024 -1.1421 N 0 0 0 0 0 0 3.0172 8.6191 5.4941 H 0 0 0 0 0 0 3.0752 6.1380 5.3130 H 0 0 0 0 0 0 2.8313 5.0483 3.1061 H 0 0 0 0 0 0 2.7193 10.0043 3.4608 H 0 0 0 0 0 0 3.0637 10.0783 0.9723 H 0 0 0 0 0 0 1.3889 9.5779 0.8954 H 0 0 0 0 0 0 3.7628 8.3125 -0.5392 H 0 0 0 0 0 0 2.3847 9.1007 -1.2734 H 0 0 0 0 0 0 2.1073 6.6557 -1.4388 H 0 0 0 0 0 0 0.9001 7.3049 -0.3564 H 0 0 0 0 0 0 0.9711 5.0425 1.5246 H 0 0 0 0 0 0 -1.6734 1.0304 1.1221 H 0 0 0 0 0 0 3.1136 2.8666 -2.7808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC00006896 > 10_S_12_4_9_11 > -12.159 > 0.000104194 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC00006896-31 $$$$ ZINC00007652 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.5186 0.4315 -4.2851 C 0 0 0 0 0 0 -5.8492 0.7597 -2.9468 C 0 0 0 0 0 0 -4.8431 -0.3250 -2.5151 C 0 0 0 0 0 0 -4.1992 0.0002 -1.2207 N 0 0 0 0 0 0 -4.8103 -0.4613 -0.0785 C 0 0 0 0 0 0 -5.8569 -1.1151 -0.0735 O 0 0 0 0 0 0 -4.1133 -0.1060 1.1906 C 0 0 0 0 0 0 -2.9785 0.6270 1.0977 C 0 0 0 0 0 0 -2.5245 0.8426 2.3900 N 0 0 0 0 0 0 -3.4059 0.2234 3.1900 C 0 0 0 0 0 0 -4.4009 -0.3752 2.5323 N 0 0 0 0 0 0 -1.7033 1.3605 2.6720 H 0 0 0 0 0 0 -2.4323 1.0627 -0.0577 N 0 0 0 0 0 0 -3.0380 0.7544 -1.2480 C 0 0 0 0 0 0 -2.5549 1.1561 -2.3090 O 0 0 0 0 0 0 -1.2154 1.7911 0.0430 C 0 0 0 0 0 0 -0.0070 1.0823 0.2198 C 0 0 0 0 0 0 1.2092 1.7771 0.3552 C 0 0 0 0 0 0 1.2221 3.1839 0.3192 C 0 0 0 0 0 0 0.0195 3.8960 0.1490 C 0 0 0 0 0 0 -1.2050 3.2082 0.0135 C 0 0 0 0 0 0 -2.4889 3.9997 -0.1662 C 0 0 0 0 0 0 -5.7816 0.3450 -5.0842 H 0 0 0 0 0 0 -7.0682 -0.5089 -4.2314 H 0 0 0 0 0 0 -7.2249 1.2122 -4.5687 H 0 0 0 0 0 0 -6.6202 0.8767 -2.1836 H 0 0 0 0 0 0 -5.3446 1.7236 -3.0295 H 0 0 0 0 0 0 -4.0952 -0.4633 -3.2984 H 0 0 0 0 0 0 -5.3477 -1.2923 -2.4694 H 0 0 0 0 0 0 -3.3222 0.2116 4.2676 H 0 0 0 0 0 0 -0.0102 0.0021 0.2454 H 0 0 0 0 0 0 2.1328 1.2308 0.4810 H 0 0 0 0 0 0 2.1563 3.7183 0.4172 H 0 0 0 0 0 0 0.0442 4.9758 0.1190 H 0 0 0 0 0 0 -2.8847 3.8489 -1.1710 H 0 0 0 0 0 0 -3.2426 3.6812 0.5542 H 0 0 0 0 0 0 -2.3225 5.0680 -0.0269 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 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 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 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00007652 > 54.4838 > 6.90637e-05 > 1 > ZINC00007652-32 $$$$ ZINC00007652 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.5381 0.4318 -4.2711 C 0 0 0 0 0 0 -5.8499 0.7710 -2.9453 C 0 0 0 0 0 0 -4.8552 -0.3226 -2.5097 C 0 0 0 0 0 0 -4.1938 0.0085 -1.2280 N 0 0 0 0 0 0 -4.7925 -0.4400 -0.0832 C 0 0 0 0 0 0 -5.8327 -1.0912 -0.0045 O 0 0 0 0 0 0 -4.0927 -0.0798 1.1749 C 0 0 0 0 0 0 -2.9641 0.6379 1.1476 C 0 0 0 0 0 0 -3.4549 0.2088 3.2567 C 0 0 0 0 0 0 -4.4057 -0.3513 2.4736 N 0 0 0 0 0 0 -5.2214 -0.8832 2.7687 H 0 0 0 0 0 0 -2.4215 1.0666 -0.0777 N 0 0 0 0 0 0 -3.0293 0.7547 -1.2666 C 0 0 0 0 0 0 -2.5461 1.1456 -2.3269 O 0 0 0 0 0 0 -1.2075 1.7942 0.0226 C 0 0 0 0 0 0 -0.0001 1.0854 0.2114 C 0 0 0 0 0 0 1.2115 1.7825 0.3717 C 0 0 0 0 0 0 1.2210 3.1890 0.3484 C 0 0 0 0 0 0 0.0207 3.8996 0.1600 C 0 0 0 0 0 0 -1.2001 3.2116 -0.0025 C 0 0 0 0 0 0 -2.4748 4.0095 -0.2219 C 0 0 0 0 0 0 -5.8121 0.3219 -5.0778 H 0 0 0 0 0 0 -7.1026 -0.4987 -4.2000 H 0 0 0 0 0 0 -7.2351 1.2186 -4.5617 H 0 0 0 0 0 0 -6.6135 0.9134 -2.1792 H 0 0 0 0 0 0 -5.3331 1.7262 -3.0532 H 0 0 0 0 0 0 -4.1171 -0.4789 -3.2997 H 0 0 0 0 0 0 -5.3752 -1.2813 -2.4480 H 0 0 0 0 0 0 -3.4167 0.1744 4.3358 H 0 0 0 0 0 0 0.0133 0.0047 0.2172 H 0 0 0 0 0 0 2.1388 1.2411 0.4988 H 0 0 0 0 0 0 2.1537 3.7254 0.4590 H 0 0 0 0 0 0 0.0497 4.9802 0.1280 H 0 0 0 0 0 0 -2.8491 3.8483 -1.2339 H 0 0 0 0 0 0 -3.2498 3.7203 0.4870 H 0 0 0 0 0 0 -2.2986 5.0795 -0.1039 H 0 0 0 0 0 0 -2.5625 0.8244 2.4445 N 0 3 0 0 0 0 -1.7361 1.3419 2.7352 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 37 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 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 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00007652 > 45.5407 > 4.12884e-05 > 1 > ZINC00007652-33 $$$$ ZINC00008475 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.8467 0.2421 -0.0176 C 0 0 0 0 0 0 2.3915 0.6023 -0.0088 C 0 0 0 0 0 0 1.8224 1.8585 -0.0078 C 0 0 0 0 0 0 0.0783 1.7644 0.0038 S 0 0 0 0 0 0 0.1851 0.0047 0.0069 C 0 0 0 0 0 0 1.4487 -0.4313 -0.0004 N 0 0 0 0 0 0 -1.0056 -0.8517 0.0166 C 0 0 0 0 0 0 -2.3109 -0.3049 0.0239 C 0 0 0 0 0 0 -3.4401 -1.1477 0.0331 C 0 0 0 0 0 0 -3.2780 -2.5457 0.0351 C 0 0 0 0 0 0 -1.9849 -3.1008 0.0278 C 0 0 0 0 0 0 -0.8564 -2.2577 0.0186 C 0 0 0 0 0 0 2.4381 3.1851 -0.0147 C 0 0 0 0 0 0 1.8020 4.4606 -0.0133 C 0 0 0 0 0 0 2.8384 5.3427 -0.0219 C 0 0 0 0 0 0 4.0221 4.6896 -0.0283 O 0 0 0 0 0 0 3.7571 3.3167 -0.0236 N 0 0 0 0 0 0 2.8849 6.7210 -0.0252 N 0 0 0 0 0 0 4.3445 0.6410 -0.9014 H 0 0 0 0 0 0 4.3561 0.6448 0.8580 H 0 0 0 0 0 0 3.9963 -0.8378 -0.0162 H 0 0 0 0 0 0 -2.4663 0.7631 0.0227 H 0 0 0 0 0 0 -4.4325 -0.7206 0.0387 H 0 0 0 0 0 0 -4.1442 -3.1919 0.0422 H 0 0 0 0 0 0 -1.8561 -4.1735 0.0293 H 0 0 0 0 0 0 0.1315 -2.6963 0.0131 H 0 0 0 0 0 0 0.7479 4.6842 -0.0068 H 0 0 0 0 0 0 3.7728 7.2006 -0.0321 H 0 0 0 0 0 0 2.0758 7.3215 -0.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00008475 > -11.8102 > 6.9378e-05 > 1 > ZINC00008475-34 $$$$ ZINC00009049 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6488 0.0662 1.4168 C 0 0 0 0 0 0 2.4881 1.0469 0.2379 C 0 0 2 0 0 0 3.2067 1.8506 0.4081 H 0 0 0 0 0 0 1.1125 1.6638 0.2208 C 0 0 0 0 0 0 -0.0738 1.0701 0.5776 C 0 0 0 0 0 0 -1.1058 1.9777 0.4028 N 0 0 0 0 0 0 -2.0728 1.7699 0.6017 H 0 0 0 0 0 0 -0.6245 3.1776 -0.0765 C 0 0 0 0 0 0 0.7844 3.0021 -0.2000 C 0 0 0 0 0 0 1.5316 4.1017 -0.6852 C 0 0 0 0 0 0 0.9054 5.3180 -1.0286 C 0 0 0 0 0 0 -0.4890 5.4616 -0.8932 C 0 0 0 0 0 0 -1.2597 4.3854 -0.4150 C 0 0 0 0 0 0 2.8266 0.4097 -1.1369 C 0 0 2 0 0 0 2.2530 -0.5034 -1.3015 H 0 0 0 0 0 0 4.3144 0.1500 -1.3712 C 0 0 0 0 0 0 4.9659 -0.6589 -0.7127 O 0 0 0 0 0 0 4.7579 0.9408 -2.4011 N 0 0 0 0 0 0 3.7121 1.5749 -2.8000 C 0 0 0 0 0 0 2.5394 1.3238 -2.1700 O 0 0 0 0 0 0 3.5947 2.5125 -3.8035 N 0 0 0 0 0 0 4.7156 2.9537 -4.6160 C 0 0 0 0 0 0 2.3953 0.5496 2.3609 H 0 0 0 0 0 0 2.0066 -0.8073 1.3045 H 0 0 0 0 0 0 3.6739 -0.2911 1.5096 H 0 0 0 0 0 0 -0.2636 0.0701 0.9428 H 0 0 0 0 0 0 2.6009 3.9991 -0.7928 H 0 0 0 0 0 0 1.4986 6.1452 -1.3933 H 0 0 0 0 0 0 -0.9651 6.3965 -1.1549 H 0 0 0 0 0 0 -2.3285 4.4897 -0.3096 H 0 0 0 0 0 0 2.7022 2.9441 -3.9972 H 0 0 0 0 0 0 5.4910 3.3964 -3.9892 H 0 0 0 0 0 0 5.1525 2.1109 -5.1536 H 0 0 0 0 0 0 4.3938 3.6981 -5.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00009049 > 2_R_14_4_1_3 > 14_R_20_16_2_15 > -3.60389 > 9.42348e-05 > 1 > 2_R_14_4_1_3 > 14_R_20_16_2_15 > 2_R_14_4_1_3 > 14_R_20_16_2_15 > ZINC00009049-35 $$$$ ZINC00009305 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.8927 1.7210 -2.3898 C 0 0 0 0 0 0 -2.1408 0.8354 -1.3809 C 0 0 2 0 0 0 -2.1769 -0.1938 -1.7372 H 0 0 0 0 0 0 -2.9024 0.8258 -0.0558 C 0 0 0 0 0 0 -4.1092 0.1031 0.0563 C 0 0 0 0 0 0 -4.8347 0.1113 1.2635 C 0 0 0 0 0 0 -4.3596 0.8440 2.3666 C 0 0 0 0 0 0 -3.1542 1.5664 2.2646 C 0 0 0 0 0 0 -2.4280 1.5533 1.0553 C 0 0 0 0 0 0 -1.1190 2.2957 0.9274 C 0 0 0 0 0 0 -0.1526 1.5356 0.0107 C 0 0 0 0 0 0 -0.7212 1.2329 -1.3087 N 0 0 0 0 0 0 0.0888 1.1889 -2.3945 C 0 0 0 0 0 0 0.9860 2.2487 -2.6583 C 0 0 0 0 0 0 1.8269 2.2139 -3.7868 C 0 0 0 0 0 0 1.7812 1.1181 -4.6660 C 0 0 0 0 0 0 0.8912 0.0564 -4.4171 C 0 0 0 0 0 0 0.0495 0.0939 -3.2888 C 0 0 0 0 0 0 2.6007 1.0951 -5.7544 O 0 0 0 0 0 0 -5.0715 0.8465 3.5292 O 0 0 0 0 0 0 -2.4341 1.6950 -3.3779 H 0 0 0 0 0 0 -3.9265 1.3967 -2.5079 H 0 0 0 0 0 0 -2.9090 2.7594 -2.0578 H 0 0 0 0 0 0 -4.4859 -0.4563 -0.7870 H 0 0 0 0 0 0 -5.7588 -0.4423 1.3427 H 0 0 0 0 0 0 -2.7794 2.1275 3.1075 H 0 0 0 0 0 0 -0.6674 2.4344 1.9101 H 0 0 0 0 0 0 -1.3185 3.2884 0.5224 H 0 0 0 0 0 0 0.1070 0.5854 0.4796 H 0 0 0 0 0 0 0.7806 2.0923 -0.0678 H 0 0 0 0 0 0 1.0233 3.1101 -2.0091 H 0 0 0 0 0 0 2.5044 3.0326 -3.9796 H 0 0 0 0 0 0 0.8452 -0.7938 -5.0808 H 0 0 0 0 0 0 -0.6134 -0.7388 -3.1133 H 0 0 0 0 0 0 2.5049 0.3233 -6.2902 H 0 0 0 0 0 0 -4.6776 1.3691 4.2096 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 12 1 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 20 1 0 0 0 8 9 1 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 10 28 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 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 19 1 0 0 0 17 18 1 0 0 0 17 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 > ZINC00009305 > 2_R_12_4_1_3 > -2.88806 > 0.000142271 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC00009305-36 $$$$ ZINC00009813 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 5.9058 1.3935 5.7741 C 0 0 0 0 0 0 6.5889 1.0221 4.1356 S 0 0 0 0 0 0 5.2477 0.9326 2.9876 C 0 0 0 0 0 0 3.9136 0.7478 3.4313 C 0 0 0 0 0 0 2.8491 0.6741 2.5053 C 0 0 0 0 0 0 3.1459 0.7901 1.1330 C 0 0 0 0 0 0 4.4653 0.9666 0.6977 C 0 0 0 0 0 0 5.5311 1.0397 1.6093 C 0 0 0 0 0 0 4.4552 1.0403 -0.7540 C 0 0 0 0 0 0 3.1488 0.8946 -1.2107 C 0 0 0 0 0 0 2.8896 0.9429 -2.5888 C 0 0 0 0 0 0 4.0029 1.1193 -3.4357 C 0 0 0 0 0 0 5.2920 1.2449 -2.8670 C 0 0 0 0 0 0 5.5329 1.2042 -1.5381 N 0 0 0 0 0 0 2.1725 0.7378 -0.0483 C 0 0 1 0 0 0 1.2935 -0.5272 -0.0919 C 0 0 0 0 0 0 -0.1127 0.0536 -0.0137 C 0 0 0 0 0 0 -1.1309 -0.6293 0.0074 O 0 0 0 0 0 0 -0.0827 1.3795 0.0186 N 0 0 0 0 0 0 1.1465 1.8745 -0.0072 C 0 0 0 0 0 0 1.4252 3.0700 -0.0162 O 0 0 0 0 0 0 5.2819 2.2867 5.7350 H 0 0 0 0 0 0 5.3102 0.5590 6.1435 H 0 0 0 0 0 0 6.7156 1.5715 6.4818 H 0 0 0 0 0 0 3.6929 0.6554 4.4829 H 0 0 0 0 0 0 1.8346 0.5338 2.8488 H 0 0 0 0 0 0 6.5417 1.1767 1.2527 H 0 0 0 0 0 0 1.8886 0.8499 -2.9838 H 0 0 0 0 0 0 3.8780 1.1646 -4.5076 H 0 0 0 0 0 0 6.1548 1.3815 -3.5021 H 0 0 0 0 0 0 1.4735 -1.1993 0.7474 H 0 0 0 0 0 0 1.4092 -1.0891 -1.0185 H 0 0 0 0 0 0 -0.9066 1.9537 0.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 M END > ZINC00009813 > 15_R_20_10_6_16 > -27.4972 > 8.69683e-05 > 1 > 15_R_20_10_6_16 > 15_R_20_10_6_16 > ZINC00009813-37 $$$$ ZINC00009923 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1636 1.5369 -0.2753 C 0 0 0 0 0 0 -0.6964 1.6023 1.1615 C 0 0 0 0 0 0 -2.1087 1.0473 1.2169 C 0 0 0 0 0 0 -3.0747 1.6238 1.9530 C 0 0 0 0 0 0 -2.7363 2.8174 2.7564 C 0 0 0 0 0 0 -3.5637 3.3239 3.7868 C 0 0 0 0 0 0 -3.1822 4.4657 4.5153 C 0 0 0 0 0 0 -1.9642 5.1101 4.2289 C 0 0 0 0 0 0 -1.1250 4.5999 3.2214 C 0 0 0 0 0 0 -1.4949 3.4491 2.4992 C 0 0 0 0 0 0 -0.6376 2.9879 1.5236 O 0 0 0 0 0 0 -4.0013 4.9411 5.4959 O 0 0 0 0 0 0 -4.3955 1.1345 1.9863 N 0 0 0 0 0 0 -5.4126 2.0149 1.5584 C 0 0 0 0 0 0 -6.7082 1.6622 1.5548 C 0 0 0 0 0 0 -7.0536 0.3347 2.0051 C 0 0 0 0 0 0 -6.0906 -0.5173 2.4111 C 0 0 0 0 0 0 -4.6731 -0.1394 2.4173 C 0 0 0 0 0 0 -3.8019 -0.9259 2.7939 O 0 0 0 0 0 0 0.2139 0.8206 2.1198 C 0 0 0 0 0 0 -0.1318 0.5113 -0.6440 H 0 0 0 0 0 0 0.8458 1.9440 -0.3385 H 0 0 0 0 0 0 -0.7932 2.1158 -0.9517 H 0 0 0 0 0 0 -2.3166 0.1672 0.6249 H 0 0 0 0 0 0 -4.4997 2.8445 4.0311 H 0 0 0 0 0 0 -1.6591 5.9897 4.7758 H 0 0 0 0 0 0 -0.1858 5.0858 3.0034 H 0 0 0 0 0 0 -3.6578 5.6964 5.9473 H 0 0 0 0 0 0 -5.0642 2.9851 1.2323 H 0 0 0 0 0 0 -7.4707 2.3528 1.2213 H 0 0 0 0 0 0 -8.0881 0.0221 2.0164 H 0 0 0 0 0 0 -6.3581 -1.5078 2.7463 H 0 0 0 0 0 0 1.2331 1.2065 2.0984 H 0 0 0 0 0 0 -0.1437 0.8934 3.1476 H 0 0 0 0 0 0 0.2503 -0.2373 1.8590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00009923 > 28.8237 > 8.0175e-05 > 1 > ZINC00009923-38 $$$$ ZINC00010217 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.9354 3.7872 -5.4970 C 0 0 0 0 0 0 5.1208 4.0802 -4.1198 O 0 0 0 0 0 0 4.4452 3.3140 -3.1958 C 0 0 0 0 0 0 4.6847 3.5973 -1.8365 C 0 0 0 0 0 0 4.0362 2.8684 -0.8215 C 0 0 0 0 0 0 3.1332 1.8399 -1.1572 C 0 0 0 0 0 0 2.8856 1.5487 -2.5139 C 0 0 0 0 0 0 3.5361 2.2787 -3.5279 C 0 0 0 0 0 0 2.4098 1.0701 -0.0641 C 0 0 0 0 0 0 1.1237 1.7199 0.3418 C 0 0 0 0 0 0 0.2160 1.3916 1.3207 C 0 0 0 0 0 0 -0.8373 2.3047 1.3013 N 0 0 0 0 0 0 0.9967 3.3237 -1.0628 H 0 0 0 0 0 0 -0.5617 3.1657 0.3233 C 0 0 0 0 0 0 0.5950 2.8468 -0.2693 N 0 0 0 0 0 0 -1.3951 4.2997 -0.0661 C 0 0 0 0 0 0 -0.9180 5.5140 -0.3716 N 0 0 0 0 0 0 0.0556 5.7725 -0.3244 H 0 0 0 0 0 0 -1.9800 6.3464 -0.6901 C 0 0 0 0 0 0 -3.1010 5.5636 -0.5535 C 0 0 0 0 0 0 -2.7229 4.2807 -0.1624 N 0 0 0 0 0 0 5.2407 2.7668 -5.7324 H 0 0 0 0 0 0 3.8977 3.9338 -5.7995 H 0 0 0 0 0 0 5.5504 4.4607 -6.0939 H 0 0 0 0 0 0 5.3771 4.3836 -1.5728 H 0 0 0 0 0 0 4.2314 3.1045 0.2148 H 0 0 0 0 0 0 2.1902 0.7659 -2.7819 H 0 0 0 0 0 0 3.3189 2.0250 -4.5541 H 0 0 0 0 0 0 3.0645 0.9761 0.8035 H 0 0 0 0 0 0 2.2152 0.0527 -0.4064 H 0 0 0 0 0 0 0.2345 0.5769 2.0307 H 0 0 0 0 0 0 -1.8645 7.3850 -0.9656 H 0 0 0 0 0 0 -4.1410 5.8190 -0.7010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 M END > ZINC00010217 > 22.6856 > 0.000146079 > 1 > ZINC00010217-39 $$$$ ZINC00010217 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.1763 3.7564 -5.4261 C 0 0 0 0 0 0 5.1269 4.1637 -4.0658 O 0 0 0 0 0 0 4.4520 3.3624 -3.1730 C 0 0 0 0 0 0 4.5982 3.6686 -1.8057 C 0 0 0 0 0 0 3.9397 2.9078 -0.8213 C 0 0 0 0 0 0 3.1137 1.8293 -1.1973 C 0 0 0 0 0 0 2.9609 1.5142 -2.5629 C 0 0 0 0 0 0 3.6260 2.2732 -3.5458 C 0 0 0 0 0 0 2.3636 1.0374 -0.1385 C 0 0 0 0 0 0 1.0617 1.6855 0.2267 C 0 0 0 0 0 0 0.0781 1.3054 1.1089 C 0 0 0 0 0 0 -0.9467 2.2550 1.0898 N 0 0 0 0 0 0 1.1384 3.3864 -1.0263 H 0 0 0 0 0 0 -0.5673 3.1823 0.2175 C 0 0 0 0 0 0 0.6165 2.8759 -0.3270 N 0 0 0 0 0 0 -1.3992 4.3364 -0.0803 C 0 0 0 0 0 0 -1.1267 5.3932 -0.8546 N 0 0 0 0 0 0 -0.2556 5.5304 -1.3559 H 0 0 0 0 0 0 -2.1980 6.2574 -0.8508 C 0 0 0 0 0 0 -3.1529 5.6954 -0.0356 C 0 0 0 0 0 0 5.5882 2.7513 -5.5284 H 0 0 0 0 0 0 4.1893 3.7915 -5.8888 H 0 0 0 0 0 0 5.8239 4.4349 -5.9815 H 0 0 0 0 0 0 5.2354 4.4911 -1.5128 H 0 0 0 0 0 0 4.0730 3.1558 0.2224 H 0 0 0 0 0 0 2.3338 0.6869 -2.8643 H 0 0 0 0 0 0 3.4878 2.0000 -4.5812 H 0 0 0 0 0 0 2.9914 0.9376 0.7485 H 0 0 0 0 0 0 2.1864 0.0226 -0.4983 H 0 0 0 0 0 0 0.0275 0.4340 1.7478 H 0 0 0 0 0 0 -2.2100 7.1887 -1.4089 H 0 0 0 0 0 0 -4.1416 6.0403 0.2467 H 0 0 0 0 0 0 -2.6222 4.5160 0.4198 N 0 3 0 0 0 0 -3.0502 3.8444 1.0519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 33 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00010217 > 31.324 > 0.000102474 > 1 > ZINC00010217-40 $$$$ ZINC00010217 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.8707 3.6604 -5.6242 C 0 0 0 0 0 0 4.8250 4.1324 -4.2840 O 0 0 0 0 0 0 4.2445 3.3287 -3.3310 C 0 0 0 0 0 0 4.4558 3.6853 -1.9852 C 0 0 0 0 0 0 3.8931 2.9285 -0.9407 C 0 0 0 0 0 0 3.0929 1.8048 -1.2352 C 0 0 0 0 0 0 2.8808 1.4354 -2.5803 C 0 0 0 0 0 0 3.4533 2.1909 -3.6224 C 0 0 0 0 0 0 2.4312 1.0258 -0.1108 C 0 0 0 0 0 0 1.1340 1.6635 0.3148 C 0 0 0 0 0 0 0.2206 1.3266 1.2866 C 0 0 0 0 0 0 -0.7831 2.2666 1.2436 N 0 0 0 0 0 0 -1.5964 2.2678 1.8558 H 0 0 0 0 0 0 -0.5224 3.1663 0.2846 C 0 0 0 0 0 0 -1.3457 4.3378 -0.0851 C 0 0 0 0 0 0 -1.2458 5.5761 0.4219 N 0 0 0 0 0 0 -0.5833 5.8757 1.1345 H 0 0 0 0 0 0 -2.1730 6.4003 -0.1713 C 0 0 0 0 0 0 -2.8617 5.6308 -1.0766 C 0 0 0 0 0 0 5.3396 2.6772 -5.6877 H 0 0 0 0 0 0 3.8745 3.6146 -6.0655 H 0 0 0 0 0 0 5.4654 4.3468 -6.2274 H 0 0 0 0 0 0 5.0766 4.5421 -1.7600 H 0 0 0 0 0 0 4.0924 3.2171 0.0822 H 0 0 0 0 0 0 2.2878 0.5659 -2.8295 H 0 0 0 0 0 0 3.2780 1.8782 -4.6418 H 0 0 0 0 0 0 3.1093 0.9697 0.7429 H 0 0 0 0 0 0 2.2471 -0.0021 -0.4290 H 0 0 0 0 0 0 0.2232 0.4966 1.9912 H 0 0 0 0 0 0 -2.2817 7.4546 0.0778 H 0 0 0 0 0 0 -3.6718 5.8910 -1.7524 H 0 0 0 0 0 0 0.6353 2.8012 -0.2795 N 0 3 0 0 0 0 1.1157 3.2778 -1.0419 H 0 0 0 0 0 0 -2.3273 4.3674 -0.9994 N 0 3 0 0 0 0 -2.6397 3.5823 -1.5655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 15 34 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 34 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC00010217 > 125.286 > 8.4979e-05 > 1 > ZINC00010217-41 $$$$ ZINC00011071 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 9.0362 1.3339 -1.3507 C 0 0 0 0 0 0 8.4773 0.6788 -0.0764 C 0 0 0 0 0 0 6.9621 0.6819 -0.0621 C 0 0 0 0 0 0 6.0964 1.7965 -0.0478 C 0 0 0 0 0 0 4.7010 1.5595 -0.0359 C 0 0 0 0 0 0 4.2347 0.2156 -0.0388 C 0 0 0 0 0 0 5.0925 -0.9022 -0.0530 C 0 0 0 0 0 0 6.4705 -0.6224 -0.0645 C 0 0 0 0 0 0 7.5456 -1.5109 -0.0795 N 0 0 0 0 0 0 8.7094 -0.8514 -0.0869 C 0 0 0 0 0 0 9.8192 -1.3771 -0.1003 O 0 0 0 0 0 0 2.8539 0.2417 -0.0256 O 0 0 0 0 0 0 2.5724 1.5844 -0.0156 C 0 0 0 0 0 0 3.6225 2.4170 -0.0210 N 0 0 0 0 0 0 1.1624 1.9498 -0.0002 C 0 0 0 0 0 0 0.5170 3.1554 0.0127 C 0 0 0 0 0 0 -0.8886 2.9029 0.0246 C 0 0 0 0 0 0 -1.0724 1.5469 0.0187 C 0 0 0 0 0 0 0.1850 0.9782 0.0036 N 0 0 0 0 0 0 0.3973 -0.0104 -0.0040 H 0 0 0 0 0 0 9.0603 1.3201 1.1941 C 0 0 0 0 0 0 8.7418 2.3807 -1.4201 H 0 0 0 0 0 0 10.1259 1.2918 -1.3671 H 0 0 0 0 0 0 8.6756 0.8288 -2.2477 H 0 0 0 0 0 0 6.4752 2.8065 -0.0459 H 0 0 0 0 0 0 4.6990 -1.9065 -0.0547 H 0 0 0 0 0 0 7.4617 -2.5146 -0.0841 H 0 0 0 0 0 0 1.0130 4.1157 0.0134 H 0 0 0 0 0 0 -1.6794 3.6399 0.0362 H 0 0 0 0 0 0 -1.9702 0.9440 0.0238 H 0 0 0 0 0 0 8.7167 0.8052 2.0922 H 0 0 0 0 0 0 10.1501 1.2779 1.1894 H 0 0 0 0 0 0 8.7673 2.3661 1.2804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00011071 > 9.67459 > 0.00021778 > 1 > ZINC00011071-42 $$$$ ZINC00011547 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.6925 0.3722 -2.3021 C 0 0 0 0 0 0 4.7483 -0.4157 -1.0084 C 0 0 0 0 0 0 3.7939 -0.5527 -0.0779 C 0 0 0 0 0 0 4.3364 -1.4949 1.3030 S 0 0 0 0 0 0 5.9313 -1.7561 0.5064 C 0 0 0 0 0 0 6.8479 -2.4102 0.9927 O 0 0 0 0 0 0 5.9184 -1.0958 -0.7065 N 0 0 0 0 0 0 6.7332 -1.1140 -1.2994 H 0 0 0 0 0 0 2.4738 0.0912 0.0113 C 0 0 0 0 0 0 2.4210 1.4918 0.1261 C 0 0 0 0 0 0 1.1675 2.1114 0.2331 C 0 0 0 0 0 0 0.0095 1.4289 0.2263 N 0 0 0 0 0 0 0.0427 0.0868 0.1096 C 0 0 0 0 0 0 1.2592 -0.6378 -0.0053 C 0 0 0 0 0 0 1.2283 -2.0450 -0.1469 C 0 0 0 0 0 0 0.0103 -2.7486 -0.1624 C 0 0 0 0 0 0 -1.1983 -2.0248 -0.0372 C 0 0 0 0 0 0 -1.1709 -0.6243 0.0945 C 0 0 0 0 0 0 0.0873 -4.1150 -0.3030 O 0 0 0 0 0 0 -1.1218 -4.8600 -0.2989 C 0 0 0 0 0 0 4.5417 1.4318 -2.0942 H 0 0 0 0 0 0 5.6097 0.2656 -2.8819 H 0 0 0 0 0 0 3.8597 0.0258 -2.9154 H 0 0 0 0 0 0 3.3237 2.0853 0.1467 H 0 0 0 0 0 0 1.0914 3.1848 0.3297 H 0 0 0 0 0 0 2.1399 -2.6127 -0.2486 H 0 0 0 0 0 0 -2.1577 -2.5187 -0.0433 H 0 0 0 0 0 0 -2.0931 -0.0723 0.1848 H 0 0 0 0 0 0 -1.6640 -4.7354 0.6395 H 0 0 0 0 0 0 -1.7675 -4.5769 -1.1312 H 0 0 0 0 0 0 -0.8912 -5.9198 -0.4072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00011547 > -25.7403 > 0.00011341 > 1 > ZINC00011547-43 $$$$ ZINC00011758 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0443 -6.1177 7.2806 C 0 0 0 0 0 0 0.2079 -6.1958 5.8998 C 0 0 0 0 0 0 -0.4381 -5.2918 5.0382 C 0 0 0 0 0 0 -1.3257 -4.3531 5.6071 C 0 0 0 0 0 0 -1.5713 -4.2730 6.9303 N 0 0 0 0 0 0 -0.9403 -5.1397 7.7450 C 0 0 0 0 0 0 -0.2096 -5.3552 3.6869 O 0 0 0 0 0 0 0.1171 -4.1900 3.0446 C 0 0 0 0 0 0 1.2811 -3.4730 3.3962 C 0 0 0 0 0 0 1.6060 -2.2767 2.7269 C 0 0 0 0 0 0 0.7576 -1.8011 1.7025 C 0 0 0 0 0 0 -0.4013 -2.5209 1.3350 C 0 0 0 0 0 0 -0.7158 -3.7164 2.0114 C 0 0 0 0 0 0 1.1062 -0.5475 0.9963 C 0 0 0 0 0 0 2.3426 -0.1885 0.8622 N 0 0 0 0 0 0 2.6646 0.9801 0.2088 N 0 0 0 0 0 0 1.8172 1.9630 -0.1424 C 0 0 0 0 0 0 2.1834 2.9686 -0.7401 O 0 0 0 0 0 0 0.3565 1.7788 0.2725 C 0 0 0 0 0 0 -0.0300 0.2891 0.4338 C 0 0 0 0 0 0 0.4365 -6.7941 7.9714 H 0 0 0 0 0 0 0.8888 -6.9357 5.5056 H 0 0 0 0 0 0 -1.8534 -3.6457 4.9842 H 0 0 0 0 0 0 -1.1573 -5.0522 8.7995 H 0 0 0 0 0 0 1.9252 -3.8417 4.1809 H 0 0 0 0 0 0 2.4983 -1.7343 3.0058 H 0 0 0 0 0 0 -1.0483 -2.1816 0.5399 H 0 0 0 0 0 0 -1.5981 -4.2763 1.7377 H 0 0 0 0 0 0 3.6449 1.1058 0.0037 H 0 0 0 0 0 0 -0.2978 2.2722 -0.4462 H 0 0 0 0 0 0 0.2294 2.2975 1.2229 H 0 0 0 0 0 0 -0.8833 0.2496 1.1115 H 0 0 0 0 0 0 -0.3618 -0.1293 -0.5166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00011758 > -10.3857 > 0.000132048 > 1 > ZINC00011758-44 $$$$ ZINC00011831 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7696 2.3070 0.2273 C 0 0 0 0 0 0 2.5087 1.5026 -0.0915 C 0 0 0 0 0 0 2.5017 0.1972 -0.4682 C 0 0 0 0 0 0 1.2389 -0.5480 -0.8642 C 0 0 0 0 0 0 0.0027 -0.0195 -0.1272 C 0 0 0 0 0 0 -0.0091 1.4946 -0.0112 C 0 0 0 0 0 0 1.2092 2.2213 0.0247 C 0 0 0 0 0 0 1.1438 3.6296 0.1640 C 0 0 0 0 0 0 -0.0915 4.3054 0.2530 C 0 0 0 0 0 0 -1.2900 3.5605 0.2297 C 0 0 0 0 0 0 -1.2463 2.1616 0.0953 C 0 0 0 0 0 0 -0.1106 5.7965 0.4133 C 0 0 0 0 0 0 0.7811 6.4026 0.9944 O 0 0 0 0 0 0 -1.1131 6.4349 -0.1758 N 0 0 0 0 0 0 3.6766 -0.5844 -0.5176 N 0 0 0 0 0 0 4.4706 -0.7204 0.6171 C 0 0 0 0 0 0 5.4761 -1.5946 0.2685 C 0 0 0 0 0 0 5.2853 -2.0338 -1.0422 N 0 0 0 0 0 0 4.1848 -1.4082 -1.4412 C 0 0 0 0 0 0 3.8449 3.1674 -0.4370 H 0 0 0 0 0 0 3.7409 2.6652 1.2566 H 0 0 0 0 0 0 4.6965 1.7558 0.0882 H 0 0 0 0 0 0 1.3447 -1.6215 -0.7012 H 0 0 0 0 0 0 1.1073 -0.4011 -1.9366 H 0 0 0 0 0 0 -0.0152 -0.4238 0.8857 H 0 0 0 0 0 0 -0.9042 -0.3706 -0.6210 H 0 0 0 0 0 0 2.0421 4.2272 0.2044 H 0 0 0 0 0 0 -2.2467 4.0508 0.3331 H 0 0 0 0 0 0 -2.1688 1.5991 0.0864 H 0 0 0 0 0 0 -1.7918 5.9161 -0.7059 H 0 0 0 0 0 0 -1.1327 7.4392 -0.1122 H 0 0 0 0 0 0 4.2698 -0.2052 1.5454 H 0 0 0 0 0 0 6.3033 -1.9572 0.8621 H 0 0 0 0 0 0 3.7433 -1.5519 -2.4169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 34 1 0 0 0 M END > ZINC00011831 > -7.59404 > 0.000100198 > 1 > ZINC00011831-45 $$$$ ZINC00011831 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7459 2.3202 0.3404 C 0 0 0 0 0 0 2.5153 1.5058 -0.0635 C 0 0 0 0 0 0 2.5339 0.1912 -0.4040 C 0 0 0 0 0 0 1.2897 -0.5706 -0.8449 C 0 0 0 0 0 0 0.0127 -0.0126 -0.2031 C 0 0 0 0 0 0 -0.0008 1.5041 -0.1632 C 0 0 0 0 0 0 1.2146 2.2297 -0.0737 C 0 0 0 0 0 0 1.1467 3.6433 -0.0204 C 0 0 0 0 0 0 -0.0878 4.3253 -0.0516 C 0 0 0 0 0 0 -1.2836 3.5833 -0.1565 C 0 0 0 0 0 0 -1.2380 2.1787 -0.2037 C 0 0 0 0 0 0 -0.1018 5.8258 -0.0256 C 0 0 0 0 0 0 0.8312 6.4864 -0.4650 O 0 0 0 0 0 0 -1.1414 6.3987 0.5664 N 0 0 0 0 0 0 3.7124 -0.5719 -0.3174 N 0 0 0 0 0 0 4.5873 -0.7248 0.7292 C 0 0 0 0 0 0 5.5537 -1.5971 0.2927 C 0 0 0 0 0 0 4.0844 -1.3247 -1.3624 C 0 0 0 0 0 0 3.8794 3.1589 -0.3435 H 0 0 0 0 0 0 3.6196 2.7215 1.3469 H 0 0 0 0 0 0 4.6871 1.7796 0.3099 H 0 0 0 0 0 0 1.3705 -1.6378 -0.6334 H 0 0 0 0 0 0 1.2088 -0.4617 -1.9273 H 0 0 0 0 0 0 -0.0700 -0.3672 0.8253 H 0 0 0 0 0 0 -0.8661 -0.3849 -0.7321 H 0 0 0 0 0 0 2.0408 4.2457 0.0387 H 0 0 0 0 0 0 -2.2402 4.0823 -0.2154 H 0 0 0 0 0 0 -2.1618 1.6223 -0.2782 H 0 0 0 0 0 0 -1.8667 5.8356 0.9757 H 0 0 0 0 0 0 -1.1566 7.4048 0.6172 H 0 0 0 0 0 0 4.4580 -0.2159 1.6782 H 0 0 0 0 0 0 6.4317 -1.9874 0.7949 H 0 0 0 0 0 0 3.5822 -1.4013 -2.3143 H 0 0 0 0 0 0 5.2158 -1.9441 -0.9940 N 0 3 0 0 0 0 5.7476 -2.5786 -1.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 34 1 0 0 0 18 33 1 0 0 0 18 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00011831 > 22.2193 > 8.3073e-05 > 1 > ZINC00011831-46 $$$$ ZINC00011879 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0432 0.8148 0.1972 C 0 0 0 0 0 0 -0.7050 1.4377 1.4737 N 0 0 0 0 0 0 -0.9734 2.8689 1.5353 C 0 0 0 0 0 0 0.1358 0.8367 2.3556 C 0 0 0 0 0 0 1.3659 1.4440 2.6905 C 0 0 0 0 0 0 2.2515 0.8193 3.5901 C 0 0 0 0 0 0 1.9126 -0.4190 4.1675 C 0 0 0 0 0 0 0.6837 -1.0290 3.8524 C 0 0 0 0 0 0 -0.2073 -0.4027 2.9560 C 0 0 0 0 0 0 -1.4080 -0.9329 2.6693 N 0 0 0 0 0 0 -2.3697 -1.4159 3.4705 C 0 0 0 0 0 0 -3.4966 -0.6046 3.7676 C 0 0 0 0 0 0 -4.5329 -1.0810 4.6031 C 0 0 0 0 0 0 -4.3903 -2.3811 5.1101 C 0 0 0 0 0 0 -3.3059 -3.1829 4.8255 C 0 0 0 0 0 0 -2.2670 -2.7270 3.9974 C 0 0 0 0 0 0 -3.4531 -4.3857 5.4567 O 0 0 0 0 0 0 -4.6326 -4.3730 6.1560 C 0 0 0 0 0 0 -5.0766 -5.2910 6.8370 O 0 0 0 0 0 0 -5.2085 -3.1303 5.9382 N 0 0 0 0 0 0 -6.0904 -2.8603 6.3427 H 0 0 0 0 0 0 -0.5685 -0.1625 0.0900 H 0 0 0 0 0 0 -0.7082 1.4339 -0.6362 H 0 0 0 0 0 0 -2.1217 0.6793 0.1069 H 0 0 0 0 0 0 -1.9625 3.0962 1.1353 H 0 0 0 0 0 0 -0.9418 3.2274 2.5654 H 0 0 0 0 0 0 -0.2355 3.4262 0.9568 H 0 0 0 0 0 0 1.6457 2.3863 2.2448 H 0 0 0 0 0 0 3.1935 1.2893 3.8327 H 0 0 0 0 0 0 2.5915 -0.9002 4.8564 H 0 0 0 0 0 0 0.4289 -1.9724 4.3095 H 0 0 0 0 0 0 -1.7664 -0.2331 2.0243 H 0 0 0 0 0 0 -3.5658 0.3944 3.3614 H 0 0 0 0 0 0 -5.3908 -0.4687 4.8378 H 0 0 0 0 0 0 -1.4248 -3.3623 3.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00011879 > 8.2803 > 8.28582e-05 > 1 > ZINC00011879-47 $$$$ ZINC00011996 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2524 -0.4127 -0.3004 C 0 0 0 0 0 0 2.2655 1.0073 -0.3044 O 0 0 0 0 0 0 1.0749 1.6692 -0.0993 C 0 0 0 0 0 0 -0.1716 1.0260 0.1053 C 0 0 0 0 0 0 -1.3414 1.7854 0.3032 C 0 0 0 0 0 0 -1.2812 3.1913 0.3027 C 0 0 0 0 0 0 -0.0451 3.8420 0.1108 C 0 0 0 0 0 0 1.1225 3.0775 -0.0975 C 0 0 0 0 0 0 0.0204 5.3144 0.0928 C 0 0 0 0 0 0 0.6676 5.9886 -0.8806 C 0 0 0 0 0 0 0.8205 7.4953 -0.9354 C 0 0 0 0 0 0 0.0783 8.1829 0.1073 N 0 0 0 0 0 0 -0.4466 7.4605 1.1798 C 0 0 0 0 0 0 -0.4820 6.0638 1.1891 N 0 0 0 0 0 0 -1.0297 5.7134 2.3613 C 0 0 0 0 0 0 -1.3746 6.7418 3.1284 N 0 0 0 0 0 0 -1.0027 7.8672 2.3794 C 0 0 0 0 0 0 -1.2039 9.2618 2.8740 C 0 0 0 0 0 0 -0.8871 10.2787 2.2625 O 0 0 0 0 0 0 -1.7713 9.2932 4.0699 N 0 0 0 0 0 0 3.2639 -0.7821 -0.4691 H 0 0 0 0 0 0 1.9141 -0.8057 0.6593 H 0 0 0 0 0 0 1.6205 -0.8078 -1.0969 H 0 0 0 0 0 0 -0.2582 -0.0497 0.1113 H 0 0 0 0 0 0 -2.2885 1.2870 0.4514 H 0 0 0 0 0 0 -2.1848 3.7682 0.4420 H 0 0 0 0 0 0 2.0721 3.5701 -0.2481 H 0 0 0 0 0 0 1.1118 5.4425 -1.6998 H 0 0 0 0 0 0 1.8779 7.7505 -0.8564 H 0 0 0 0 0 0 0.4722 7.8492 -1.9063 H 0 0 0 0 0 0 0.1140 9.1972 0.1501 H 0 0 0 0 0 0 -1.1758 4.6869 2.6643 H 0 0 0 0 0 0 -1.9741 8.3799 4.4554 H 0 0 0 0 0 0 -1.9672 10.1628 4.5301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00011996 > 7.55663 > 0.000112168 > 1 > ZINC00011996-48 $$$$ ZINC00011996 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.2794 -0.3540 0.0451 C 0 0 0 0 0 0 2.2658 1.0658 0.1043 O 0 0 0 0 0 0 1.0496 1.7081 0.0517 C 0 0 0 0 0 0 -0.2042 1.0473 0.0284 C 0 0 0 0 0 0 -1.4013 1.7891 -0.0218 C 0 0 0 0 0 0 -1.3622 3.1958 -0.0454 C 0 0 0 0 0 0 -0.1185 3.8581 -0.0217 C 0 0 0 0 0 0 1.0781 3.1162 0.0255 C 0 0 0 0 0 0 -0.0655 5.3261 -0.0262 C 0 0 0 0 0 0 0.4600 6.0442 -1.0429 C 0 0 0 0 0 0 0.5715 7.5695 -1.0538 C 0 0 0 0 0 0 0.0313 8.1869 0.1580 N 0 0 0 0 0 0 -0.4176 7.4474 1.1860 C 0 0 0 0 0 0 -0.4572 6.0903 1.0863 N 0 0 0 0 0 0 -0.8903 5.5492 2.2394 C 0 0 0 0 0 0 -0.8690 7.7705 2.4403 C 0 0 0 0 0 0 -0.9994 9.1412 3.0490 C 0 0 0 0 0 0 -0.4749 10.1153 2.5261 O 0 0 0 0 0 0 -1.7334 9.2725 4.1545 N 0 0 0 0 0 0 3.3114 -0.7050 0.0571 H 0 0 0 0 0 0 1.7726 -0.7942 0.9049 H 0 0 0 0 0 0 1.8183 -0.7204 -0.8732 H 0 0 0 0 0 0 -0.2738 -0.0304 0.0425 H 0 0 0 0 0 0 -2.3503 1.2720 -0.0522 H 0 0 0 0 0 0 -2.2836 3.7586 -0.1003 H 0 0 0 0 0 0 2.0328 3.6227 0.0435 H 0 0 0 0 0 0 0.8276 5.5311 -1.9219 H 0 0 0 0 0 0 1.6213 7.8459 -1.1703 H 0 0 0 0 0 0 0.0411 7.9547 -1.9269 H 0 0 0 0 0 0 0.1136 9.1956 0.2768 H 0 0 0 0 0 0 -0.9911 4.4959 2.4570 H 0 0 0 0 0 0 -2.2753 8.5384 4.5729 H 0 0 0 0 0 0 -1.8004 10.2129 4.5228 H 0 0 0 0 0 0 -1.1437 6.5808 3.0731 N 0 3 0 0 0 0 -1.4359 6.4930 4.0361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 16 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 34 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00011996 > 41.4613 > 7.39584e-05 > 1 > ZINC00011996-49 $$$$ ZINC00012637 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.5379 1.5685 0.1427 C 0 0 0 0 0 0 0.0693 1.1122 0.0880 C 0 0 0 0 0 0 -0.5962 1.4795 -1.2501 C 0 0 0 0 0 0 -0.7004 1.6241 1.2346 N 0 0 0 0 0 0 -1.3042 0.8011 2.2097 C 0 0 0 0 0 0 -1.3438 -0.5979 2.3615 C 0 0 0 0 0 0 -2.0528 -1.1153 3.4749 C 0 0 0 0 0 0 -2.6823 -0.2413 4.3995 C 0 0 0 0 0 0 -2.6315 1.1620 4.2296 C 0 0 0 0 0 0 -1.9275 1.6383 3.1128 C 0 0 0 0 0 0 -1.6948 2.9363 2.6737 N 0 0 0 0 0 0 -2.0247 3.7734 3.1269 H 0 0 0 0 0 0 -0.9606 2.9214 1.5509 C 0 0 0 0 0 0 -0.6043 3.9234 0.9418 O 0 0 0 0 0 0 -2.1284 -2.5031 3.7018 N 0 0 0 0 0 0 -2.0118 -3.2679 4.8573 C 0 0 0 0 0 0 -2.1964 -4.5720 4.4539 C 0 0 0 0 0 0 -2.4352 -4.6069 3.0794 N 0 0 0 0 0 0 -2.3861 -3.3428 2.6906 C 0 0 0 0 0 0 2.0079 1.2828 1.0843 H 0 0 0 0 0 0 2.1182 1.1162 -0.6622 H 0 0 0 0 0 0 1.6297 2.6508 0.0397 H 0 0 0 0 0 0 0.0831 0.0247 0.1366 H 0 0 0 0 0 0 -0.0664 1.0251 -2.0880 H 0 0 0 0 0 0 -1.6288 1.1313 -1.2892 H 0 0 0 0 0 0 -0.6018 2.5577 -1.4168 H 0 0 0 0 0 0 -0.8493 -1.2632 1.6717 H 0 0 0 0 0 0 -3.2124 -0.6645 5.2395 H 0 0 0 0 0 0 -3.1133 1.8289 4.9297 H 0 0 0 0 0 0 -1.8080 -2.8595 5.8379 H 0 0 0 0 0 0 -2.1806 -5.4801 5.0399 H 0 0 0 0 0 0 -2.5483 -3.0444 1.6635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 32 1 0 0 0 M END > ZINC00012637 > 26.3176 > 5.39628e-05 > 1 > ZINC00012637-50 $$$$ ZINC00012637 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.5471 1.6198 0.1698 C 0 0 0 0 0 0 0.0881 1.1358 0.0960 C 0 0 0 0 0 0 -0.5688 1.5012 -1.2470 C 0 0 0 0 0 0 -0.7040 1.6251 1.2378 N 0 0 0 0 0 0 -1.3061 0.7893 2.1999 C 0 0 0 0 0 0 -1.3266 -0.6111 2.3392 C 0 0 0 0 0 0 -2.0379 -1.1502 3.4423 C 0 0 0 0 0 0 -2.6983 -0.2911 4.3651 C 0 0 0 0 0 0 -2.6634 1.1136 4.2030 C 0 0 0 0 0 0 -1.9520 1.6106 3.1005 C 0 0 0 0 0 0 -1.7343 2.9152 2.6729 N 0 0 0 0 0 0 -2.0816 3.7455 3.1262 H 0 0 0 0 0 0 -0.9878 2.9168 1.5586 C 0 0 0 0 0 0 -0.6408 3.9250 0.9563 O 0 0 0 0 0 0 -2.0897 -2.5506 3.6275 N 0 0 0 0 0 0 -1.8670 -3.2056 4.8167 C 0 0 0 0 0 0 -2.0113 -4.5483 4.5739 C 0 0 0 0 0 0 -2.3648 -3.4550 2.6732 C 0 0 0 0 0 0 2.0131 1.3409 1.1153 H 0 0 0 0 0 0 2.1460 1.1854 -0.6315 H 0 0 0 0 0 0 1.6185 2.7044 0.0727 H 0 0 0 0 0 0 0.1234 0.0493 0.1357 H 0 0 0 0 0 0 -0.0218 1.0643 -2.0832 H 0 0 0 0 0 0 -1.5958 1.1392 -1.3014 H 0 0 0 0 0 0 -0.5895 2.5807 -1.4055 H 0 0 0 0 0 0 -0.8075 -1.2458 1.6373 H 0 0 0 0 0 0 -3.2472 -0.7011 5.2011 H 0 0 0 0 0 0 -3.1645 1.7749 4.8964 H 0 0 0 0 0 0 -1.6187 -2.6798 5.7321 H 0 0 0 0 0 0 -1.9180 -5.4027 5.2351 H 0 0 0 0 0 0 -2.5893 -3.2389 1.6402 H 0 0 0 0 0 0 -2.3191 -4.6664 3.2443 N 0 3 0 0 0 0 -2.4891 -5.5443 2.7616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 32 1 0 0 0 18 31 1 0 0 0 18 32 2 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00012637 > 67.6733 > 8.70644e-05 > 1 > ZINC00012637-51 $$$$ ZINC00013337 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2056 6.0231 6.2944 C 0 0 0 0 0 0 3.2027 5.7178 5.2851 N 0 0 0 0 0 0 3.4069 5.1615 4.0745 C 0 0 0 0 0 0 2.2976 4.9308 3.2078 C 0 0 0 0 0 0 0.9789 5.1400 3.2832 N 0 0 0 0 0 0 0.4238 4.6936 2.0922 N 0 0 0 0 0 0 1.4044 4.2232 1.3150 C 0 0 0 0 0 0 2.5979 4.3485 1.9644 N 0 0 0 0 0 0 3.8696 4.0211 1.5985 C 0 0 0 0 0 0 4.8521 4.2876 2.5141 C 0 0 0 0 0 0 4.6287 4.8541 3.7421 N 0 0 0 0 0 0 1.2301 3.6457 -0.0527 C 0 0 0 0 0 0 1.2676 2.1268 -0.0525 C 0 0 0 0 0 0 0.2224 1.4007 0.5581 C 0 0 0 0 0 0 0.2470 -0.0076 0.5659 C 0 0 0 0 0 0 1.3169 -0.6962 -0.0379 C 0 0 0 0 0 0 2.3623 0.0250 -0.6470 C 0 0 0 0 0 0 2.3394 1.4327 -0.6544 C 0 0 0 0 0 0 3.3562 2.1146 -1.2338 F 0 0 0 0 0 0 4.7270 5.1155 6.6016 H 0 0 0 0 0 0 4.9431 6.7237 5.9006 H 0 0 0 0 0 0 3.7423 6.4691 7.1748 H 0 0 0 0 0 0 2.2350 5.9346 5.4906 H 0 0 0 0 0 0 4.0371 3.5674 0.6282 H 0 0 0 0 0 0 5.8904 4.0521 2.2995 H 0 0 0 0 0 0 1.9927 4.0579 -0.7136 H 0 0 0 0 0 0 0.2704 3.9740 -0.4528 H 0 0 0 0 0 0 -0.5982 1.9257 1.0280 H 0 0 0 0 0 0 -0.5549 -0.5586 1.0370 H 0 0 0 0 0 0 1.3369 -1.7765 -0.0323 H 0 0 0 0 0 0 3.1858 -0.4992 -1.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC00013337 > -2.69215 > 0.000111249 > 1 > ZINC00013337-52 $$$$ ZINC00013741 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1833 2.2064 -0.2742 C 0 0 0 0 0 0 0.1112 1.4269 -0.1651 C 0 0 0 0 0 0 0.0957 0.0185 -0.1879 C 0 0 0 0 0 0 1.2998 -0.7044 -0.0860 C 0 0 0 0 0 0 2.5396 -0.0329 0.0339 C 0 0 0 0 0 0 2.5417 1.3830 0.0685 C 0 0 0 0 0 0 1.3381 2.1067 -0.0349 C 0 0 0 0 0 0 4.0522 2.2614 0.1931 S 0 0 0 0 0 0 4.6787 1.7513 -1.3618 C 0 0 0 0 0 0 4.9559 0.3983 -1.6437 C 0 0 0 0 0 0 5.4494 0.1005 -2.9264 C 0 0 0 0 0 0 5.6030 1.1387 -3.8671 C 0 0 0 0 0 0 5.2653 2.4511 -3.4727 C 0 0 0 0 0 0 4.8117 2.7579 -2.2456 N 0 0 0 0 0 0 6.0617 0.8813 -5.1033 N 0 0 0 0 0 0 4.8411 -0.7013 -0.6232 C 0 0 0 0 0 0 5.7383 -1.5471 -0.6005 O 0 0 0 0 0 0 3.7387 -0.8040 0.1731 N 0 0 0 0 0 0 3.6993 -1.9198 1.1272 C 0 0 0 0 0 0 -1.5967 2.3905 0.7176 H 0 0 0 0 0 0 -1.0189 3.1681 -0.7615 H 0 0 0 0 0 0 -1.9223 1.6570 -0.8583 H 0 0 0 0 0 0 -0.8401 -0.5142 -0.2825 H 0 0 0 0 0 0 1.2626 -1.7841 -0.1072 H 0 0 0 0 0 0 1.3637 3.1870 -0.0172 H 0 0 0 0 0 0 5.7059 -0.9165 -3.1876 H 0 0 0 0 0 0 5.3657 3.2779 -4.1609 H 0 0 0 0 0 0 6.4377 -0.0252 -5.3467 H 0 0 0 0 0 0 6.2836 1.6344 -5.7413 H 0 0 0 0 0 0 3.5487 -2.8654 0.6049 H 0 0 0 0 0 0 4.6308 -1.9894 1.6921 H 0 0 0 0 0 0 2.8990 -1.7999 1.8581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00013741 > -0.757154 > 0.000145997 > 1 > ZINC00013741-53 $$$$ ZINC00014272 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.6877 12.9666 0.0212 C 0 0 0 0 0 0 3.2645 12.4041 0.0301 C 0 0 0 0 0 0 3.3269 10.9894 0.0235 O 0 0 0 0 0 0 2.1872 10.2723 0.0297 C 0 0 0 0 0 0 1.0694 10.7923 0.0411 O 0 0 0 0 0 0 2.4217 8.8306 0.0216 C 0 0 0 0 0 0 1.4304 7.8761 0.0256 C 0 0 0 0 0 0 2.0538 6.6353 0.0152 N 0 0 0 0 0 0 3.3683 6.9060 0.0056 C 0 0 0 0 0 0 3.6693 8.1975 0.0087 N 0 0 0 0 0 0 1.4033 5.3818 0.0151 C 0 0 0 0 0 0 2.1087 4.2358 0.0040 N 0 0 0 0 0 0 3.1109 4.1675 -0.0048 H 0 0 0 0 0 0 1.1886 3.2028 0.0072 C 0 0 0 0 0 0 1.2922 1.8006 0.0000 C 0 0 0 0 0 0 0.1111 1.0314 0.0066 C 0 0 0 0 0 0 -1.1495 1.6659 0.0200 C 0 0 0 0 0 0 -1.2413 3.0747 0.0271 C 0 0 0 0 0 0 -0.0748 3.8662 0.0208 C 0 0 0 0 0 0 0.0787 5.2413 0.0256 N 0 0 0 0 0 0 4.6743 14.0563 0.0259 H 0 0 0 0 0 0 5.2443 12.6331 0.8972 H 0 0 0 0 0 0 5.2303 12.6406 -0.8663 H 0 0 0 0 0 0 2.7145 12.7550 -0.8444 H 0 0 0 0 0 0 2.7284 12.7475 0.9161 H 0 0 0 0 0 0 0.3551 7.9812 0.0349 H 0 0 0 0 0 0 4.1301 6.1408 -0.0040 H 0 0 0 0 0 0 2.2555 1.3134 -0.0103 H 0 0 0 0 0 0 0.1679 -0.0494 0.0013 H 0 0 0 0 0 0 -2.0518 1.0693 0.0250 H 0 0 0 0 0 0 -2.2037 3.5627 0.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC00014272 > -5.48461 > 7.83105e-05 > 1 > ZINC00014272-54 $$$$ ZINC00014272 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6677 13.0182 0.0220 C 0 0 0 0 0 0 3.2535 12.4333 0.0298 C 0 0 0 0 0 0 3.3377 11.0184 0.0236 O 0 0 0 0 0 0 2.2132 10.2840 0.0287 C 0 0 0 0 0 0 1.0820 10.7726 0.0386 O 0 0 0 0 0 0 2.4671 8.8478 0.0213 C 0 0 0 0 0 0 1.4776 7.8890 0.0245 C 0 0 0 0 0 0 2.1094 6.6487 0.0153 N 0 0 0 0 0 0 3.4237 6.9253 0.0072 C 0 0 0 0 0 0 3.7122 8.2159 0.0102 N 0 0 0 0 0 0 1.4899 5.3819 0.0147 C 0 0 0 0 0 0 2.1139 4.1700 0.0028 N 0 0 0 0 0 0 3.1175 4.0407 -0.0074 H 0 0 0 0 0 0 1.1539 3.1595 0.0067 C 0 0 0 0 0 0 1.2761 1.7728 -0.0014 C 0 0 0 0 0 0 0.0736 1.0326 0.0061 C 0 0 0 0 0 0 -1.1845 1.6711 0.0210 C 0 0 0 0 0 0 -1.2967 3.0786 0.0292 C 0 0 0 0 0 0 -0.1052 3.7982 0.0216 C 0 0 0 0 0 0 4.6366 14.1077 0.0265 H 0 0 0 0 0 0 5.2298 12.6958 0.8987 H 0 0 0 0 0 0 5.2173 12.7027 -0.8650 H 0 0 0 0 0 0 2.6993 12.7764 -0.8452 H 0 0 0 0 0 0 2.7117 12.7695 0.9151 H 0 0 0 0 0 0 0.4093 8.0422 0.0325 H 0 0 0 0 0 0 4.1961 6.1697 -0.0011 H 0 0 0 0 0 0 2.2302 1.2618 -0.0129 H 0 0 0 0 0 0 0.1131 -0.0510 0.0003 H 0 0 0 0 0 0 -2.0826 1.0636 0.0264 H 0 0 0 0 0 0 -2.2719 3.5481 0.0406 H 0 0 0 0 0 0 0.1449 5.1684 0.0262 N 0 3 0 0 0 0 -0.5438 5.9096 0.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00014272 > 26.9865 > 0.000207781 > 1 > ZINC00014272-55 $$$$ ZINC00014272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.6813 12.9693 0.2119 C 0 0 0 0 0 0 3.3666 12.3825 -0.3087 C 0 0 0 0 0 0 3.3401 10.9846 -0.0502 O 0 0 0 0 0 0 2.2699 10.2708 -0.4282 C 0 0 0 0 0 0 1.2750 10.7132 -0.9921 O 0 0 0 0 0 0 2.4122 8.8384 -0.0823 C 0 0 0 0 0 0 1.5118 7.8388 -0.3318 C 0 0 0 0 0 0 2.0773 6.6838 0.1668 N 0 0 0 0 0 0 3.2844 6.9765 0.7041 C 0 0 0 0 0 0 1.4697 5.4028 0.1206 C 0 0 0 0 0 0 2.0020 4.2773 -0.4383 N 0 0 0 0 0 0 2.8932 4.2138 -0.9173 H 0 0 0 0 0 0 1.0951 3.2254 -0.3018 C 0 0 0 0 0 0 1.1638 1.8937 -0.7005 C 0 0 0 0 0 0 0.0455 1.0859 -0.3994 C 0 0 0 0 0 0 -1.0811 1.6073 0.2704 C 0 0 0 0 0 0 -1.1412 2.9607 0.6686 C 0 0 0 0 0 0 -0.0341 3.7480 0.3663 C 0 0 0 0 0 0 4.7231 14.0430 0.0237 H 0 0 0 0 0 0 4.7865 12.8215 1.2870 H 0 0 0 0 0 0 5.5428 12.5173 -0.2802 H 0 0 0 0 0 0 3.2735 12.5659 -1.3806 H 0 0 0 0 0 0 2.5204 12.8688 0.1798 H 0 0 0 0 0 0 0.5480 7.8981 -0.8281 H 0 0 0 0 0 0 3.9621 6.2859 1.1846 H 0 0 0 0 0 0 2.0129 1.4632 -1.2173 H 0 0 0 0 0 0 0.0459 0.0396 -0.6878 H 0 0 0 0 0 0 -1.9179 0.9488 0.4802 H 0 0 0 0 0 0 -2.0215 3.3317 1.1794 H 0 0 0 0 0 0 3.4897 8.2953 0.5530 N 0 3 0 0 0 0 4.2998 8.8360 0.8534 H 0 0 0 0 0 0 0.2320 5.0962 0.6052 N 0 3 0 0 0 0 -0.3932 5.7390 1.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 9 30 2 0 0 0 10 11 1 0 0 0 10 32 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 32 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 30 1 32 1 M END > ZINC00014272 > 96.8771 > 0.000104864 > 1 > ZINC00014272-56 $$$$ ZINC00014502 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 8.1662 3.9705 -0.3736 C 0 0 0 0 0 0 8.3016 2.6360 0.0535 C 0 0 0 0 0 0 7.1834 1.7800 0.0540 C 0 0 0 0 0 0 5.9248 2.2527 -0.3714 C 0 0 0 0 0 0 5.7917 3.5930 -0.8041 C 0 0 0 0 0 0 6.9129 4.4487 -0.8014 C 0 0 0 0 0 0 4.4424 4.1143 -1.2639 C 0 0 0 0 0 0 3.4769 2.9869 -1.6598 C 0 0 0 0 0 0 3.4392 1.9225 -0.6573 N 0 0 0 0 0 0 4.7325 1.3054 -0.3643 C 0 0 0 0 0 0 2.2742 1.2994 -0.3492 C 0 0 0 0 0 0 2.0900 -0.0721 -0.6285 C 0 0 0 0 0 0 0.9227 -0.7147 -0.3297 N 0 3 0 0 0 0 -0.0993 -0.0290 0.2587 C 0 0 0 0 0 0 0.0232 1.3367 0.5769 C 0 0 0 0 0 0 1.2192 2.0045 0.2751 C 0 0 0 0 0 0 1.3777 3.2900 0.6107 N 0 0 0 0 0 0 0.7849 -1.9620 -0.6000 O 0 5 0 0 0 0 9.0236 4.6277 -0.3731 H 0 0 0 0 0 0 9.2634 2.2689 0.3813 H 0 0 0 0 0 0 7.2946 0.7572 0.3834 H 0 0 0 0 0 0 6.8158 5.4743 -1.1271 H 0 0 0 0 0 0 4.5764 4.7975 -2.1033 H 0 0 0 0 0 0 4.0132 4.6982 -0.4494 H 0 0 0 0 0 0 3.8118 2.5453 -2.5996 H 0 0 0 0 0 0 2.4821 3.3916 -1.8526 H 0 0 0 0 0 0 4.6846 0.8260 0.6149 H 0 0 0 0 0 0 4.9255 0.5173 -1.0934 H 0 0 0 0 0 0 2.8218 -0.7067 -1.1015 H 0 0 0 0 0 0 -0.9770 -0.6281 0.4502 H 0 0 0 0 0 0 -0.8002 1.8530 1.0464 H 0 0 0 0 0 0 0.9523 3.6040 1.4688 H 0 0 0 0 0 0 2.3534 3.5539 0.5266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M CHG 2 13 1 18 -1 M END > ZINC00014502 > -3.77471 > 0.000116478 > 1 > ZINC00014502-57 $$$$ ZINC00015011 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.6297 1.0532 -0.0923 C 0 0 0 0 0 0 0.1223 0.7908 0.0076 C 0 0 2 0 0 0 -0.0501 -0.2806 -0.1082 H 0 0 0 0 0 0 -0.6775 1.5511 -1.0727 C 0 0 0 0 0 0 -2.1882 1.2193 -1.1326 C 0 0 2 0 0 0 -2.2885 0.1482 -0.9519 H 0 0 0 0 0 0 -2.7637 1.4800 -2.4992 C 0 0 0 0 0 0 -3.0281 0.5698 -3.4871 C 0 0 0 0 0 0 -3.5245 1.2672 -4.6197 C 0 0 0 0 0 0 -3.5480 2.5925 -4.2992 C 0 0 0 0 0 0 -3.0809 2.7389 -3.0019 N 0 0 0 0 0 0 -2.9752 3.9769 -2.3314 C 0 0 0 0 0 0 -2.7346 5.2161 -2.9974 C 0 0 0 0 0 0 -2.7444 6.2731 -2.1242 C 0 0 0 0 0 0 -3.0675 5.7489 -0.4869 S 0 0 0 0 0 0 -3.1451 4.0697 -0.9749 C 0 0 0 0 0 0 -3.4228 3.0814 0.0876 C 0 0 0 0 0 0 -4.0328 3.3962 1.1057 O 0 0 0 0 0 0 -2.9000 1.8560 -0.0250 N 0 0 0 0 0 0 -0.2898 1.1540 1.3091 O 0 0 0 0 0 0 2.1759 0.4959 0.6701 H 0 0 0 0 0 0 2.0182 0.7410 -1.0623 H 0 0 0 0 0 0 1.8661 2.1102 0.0336 H 0 0 0 0 0 0 -0.5230 2.6278 -0.9952 H 0 0 0 0 0 0 -0.2448 1.2690 -2.0341 H 0 0 0 0 0 0 -2.8784 -0.4973 -3.4042 H 0 0 0 0 0 0 -3.8335 0.8440 -5.5650 H 0 0 0 0 0 0 -3.8683 3.4460 -4.8791 H 0 0 0 0 0 0 -2.5749 5.2885 -4.0632 H 0 0 0 0 0 0 -2.6014 7.3234 -2.3347 H 0 0 0 0 0 0 -3.0371 1.2752 0.7888 H 0 0 0 0 0 0 -0.1635 2.0836 1.4364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00015011 > 2_R_20_4_1_3 > 5_R_19_7_4_6 > 9.63054 > 8.12388e-05 > 1 > 2_R_20_4_1_3 > 5_R_19_7_4_6 > 2_R_20_4_1_3 > 5_R_19_7_4_6 > ZINC00015011-58 $$$$ ZINC00015534 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.6348 2.5217 -6.5205 C 0 0 0 0 0 0 -3.8507 1.5200 -7.4876 C 0 0 0 0 0 0 -3.3115 0.2321 -7.3013 C 0 0 0 0 0 0 -2.5579 -0.0532 -6.1484 C 0 0 0 0 0 0 -2.3421 0.9466 -5.1805 C 0 0 0 0 0 0 -2.8801 2.2400 -5.3579 C 0 0 0 0 0 0 -2.6220 3.2682 -4.3293 C 0 0 0 0 0 0 -2.6974 4.5949 -4.5700 C 0 0 0 0 0 0 -2.4616 5.5525 -3.4898 C 0 0 0 0 0 0 -2.5133 6.7663 -3.6788 O 0 0 0 0 0 0 -2.1608 4.9873 -2.1732 C 0 0 0 0 0 0 -2.1199 3.6478 -2.0106 C 0 0 0 0 0 0 -2.3549 2.7900 -3.0629 O 0 0 0 0 0 0 -1.8450 2.9882 -0.8135 N 0 0 0 0 0 0 -1.9850 1.5418 -0.6394 C 0 0 0 0 0 0 -0.6156 0.8938 -0.3660 C 0 0 0 0 0 0 -0.0247 1.4945 0.7836 O 0 0 0 0 0 0 0.1747 2.8943 0.6054 C 0 0 0 0 0 0 -1.1755 3.5892 0.3409 C 0 0 0 0 0 0 -3.5136 -0.7445 -8.2300 O 0 0 0 0 0 0 -4.0681 3.4971 -6.6805 H 0 0 0 0 0 0 -4.4334 1.7518 -8.3667 H 0 0 0 0 0 0 -2.1430 -1.0406 -6.0067 H 0 0 0 0 0 0 -1.7565 0.7144 -4.3031 H 0 0 0 0 0 0 -2.9147 4.9947 -5.5475 H 0 0 0 0 0 0 -1.9934 5.6815 -1.3659 H 0 0 0 0 0 0 -2.4523 1.0700 -1.5036 H 0 0 0 0 0 0 -2.6531 1.3539 0.2020 H 0 0 0 0 0 0 -0.7345 -0.1748 -0.1862 H 0 0 0 0 0 0 0.0428 1.0011 -1.2297 H 0 0 0 0 0 0 0.8677 3.0715 -0.2188 H 0 0 0 0 0 0 0.6381 3.3030 1.5035 H 0 0 0 0 0 0 -1.0051 4.6556 0.2053 H 0 0 0 0 0 0 -1.8203 3.4887 1.2148 H 0 0 0 0 0 0 -4.0298 -0.4674 -8.9707 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00015534 > 14.7794 > 0.000107632 > 1 > ZINC00015534-59 $$$$ ZINC00015587 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3203 -4.2272 0.2214 C 0 0 0 0 0 0 0.9359 -2.7740 0.0389 C 0 0 0 0 0 0 1.9019 -1.8073 -0.3388 C 0 0 0 0 0 0 1.4375 -0.4899 -0.4800 C 0 0 0 0 0 0 0.1128 -0.1903 -0.2563 C 0 0 0 0 0 0 -0.7830 -1.2025 0.1149 C 0 0 0 0 0 0 -0.3688 -2.4825 0.2598 N 0 0 0 0 0 0 -0.1346 1.2736 -0.4695 C 0 0 0 0 0 0 1.1756 1.8321 -0.8455 N 0 0 0 0 0 0 2.1834 0.7543 -0.8617 C 0 0 0 0 0 0 1.4197 3.1336 -1.1324 C 0 0 0 0 0 0 2.7210 3.5657 -1.4836 C 0 0 0 0 0 0 2.9771 4.9178 -1.7822 C 0 0 0 0 0 0 1.9322 5.8588 -1.7334 C 0 0 0 0 0 0 0.6349 5.4448 -1.3863 C 0 0 0 0 0 0 0.3801 4.0928 -1.0880 C 0 0 0 0 0 0 2.1654 7.1703 -2.0199 O 0 0 0 0 0 0 3.2141 -2.1233 -0.5568 O 0 0 0 0 0 0 2.0763 -4.3219 1.0004 H 0 0 0 0 0 0 0.4585 -4.8295 0.5113 H 0 0 0 0 0 0 1.7177 -4.6315 -0.7091 H 0 0 0 0 0 0 -1.8271 -0.9938 0.2961 H 0 0 0 0 0 0 -0.8668 1.4202 -1.2649 H 0 0 0 0 0 0 -0.5074 1.7304 0.4484 H 0 0 0 0 0 0 2.9801 0.9425 -0.1414 H 0 0 0 0 0 0 2.6211 0.6325 -1.8530 H 0 0 0 0 0 0 3.5445 2.8701 -1.5304 H 0 0 0 0 0 0 3.9796 5.2182 -2.0469 H 0 0 0 0 0 0 -0.1684 6.1658 -1.3484 H 0 0 0 0 0 0 -0.6282 3.8130 -0.8258 H 0 0 0 0 0 0 3.0634 7.3602 -2.2426 H 0 0 0 0 0 0 3.4087 -3.0395 -0.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00015587 > -17.4989 > 5.27129e-05 > 1 > ZINC00015587-60 $$$$ ZINC00015590 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.2976 -4.2328 0.2975 C 0 0 0 0 0 0 0.9245 -2.7798 0.0915 C 0 0 0 0 0 0 1.8934 -1.8306 -0.3213 C 0 0 0 0 0 0 1.4397 -0.5118 -0.4818 C 0 0 0 0 0 0 0.1218 -0.1942 -0.2431 C 0 0 0 0 0 0 -0.7776 -1.1898 0.1630 C 0 0 0 0 0 0 -0.3735 -2.4705 0.3273 N 0 0 0 0 0 0 -0.1146 1.2673 -0.4822 C 0 0 0 0 0 0 1.1948 1.8052 -0.8906 N 0 0 0 0 0 0 2.1915 0.7166 -0.9008 C 0 0 0 0 0 0 1.4483 3.0974 -1.2080 C 0 0 0 0 0 0 2.7483 3.5080 -1.5887 C 0 0 0 0 0 0 3.0131 4.8517 -1.9192 C 0 0 0 0 0 0 1.9810 5.8089 -1.8744 C 0 0 0 0 0 0 0.6830 5.4131 -1.4971 C 0 0 0 0 0 0 0.4197 4.0690 -1.1670 C 0 0 0 0 0 0 2.2535 7.1965 -2.2154 C 0 0 0 0 0 0 2.4699 8.2999 -2.4864 N 0 0 0 0 0 0 3.1988 -2.1636 -0.5540 O 0 0 0 0 0 0 2.0653 -4.3194 1.0659 H 0 0 0 0 0 0 0.4350 -4.8205 0.6134 H 0 0 0 0 0 0 1.6759 -4.6599 -0.6309 H 0 0 0 0 0 0 -1.8165 -0.9670 0.3567 H 0 0 0 0 0 0 -0.8584 1.4045 -1.2684 H 0 0 0 0 0 0 -0.4681 1.7458 0.4324 H 0 0 0 0 0 0 3.0018 0.9107 -0.1974 H 0 0 0 0 0 0 2.6119 0.5698 -1.8962 H 0 0 0 0 0 0 3.5641 2.8026 -1.6344 H 0 0 0 0 0 0 4.0129 5.1444 -2.2073 H 0 0 0 0 0 0 -0.1163 6.1397 -1.4595 H 0 0 0 0 0 0 -0.5867 3.8028 -0.8826 H 0 0 0 0 0 0 3.3875 -3.0789 -0.4136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 M END > ZINC00015590 > -5.15935 > 6.17587e-05 > 1 > ZINC00015590-61 $$$$ ZINC00016144 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1072 -2.7680 0.4368 C 0 0 0 0 0 0 1.2993 -2.0003 0.3651 O 0 0 0 0 0 0 1.1837 -0.6530 0.0937 C 0 0 0 0 0 0 -0.0418 0.0308 -0.1053 C 0 0 0 0 0 0 -0.0498 1.4167 -0.3778 C 0 0 0 0 0 0 1.1593 2.1411 -0.4557 C 0 0 0 0 0 0 2.3922 1.4870 -0.2624 C 0 0 0 0 0 0 2.3743 0.0895 0.0107 C 0 0 0 0 0 0 3.7083 -0.2405 0.1461 N 0 0 0 0 0 0 4.0771 -1.1561 0.3432 H 0 0 0 0 0 0 4.4165 0.8879 -0.0402 C 0 0 0 0 0 0 3.6888 1.9764 -0.2885 N 0 0 0 0 0 0 5.9096 0.8908 0.0436 C 0 0 1 0 0 0 6.2237 1.9262 -0.1016 H 0 0 0 0 0 0 6.4241 0.4983 1.4573 C 0 0 0 0 0 0 7.9605 0.5990 1.5983 C 0 0 0 0 0 0 8.6256 0.1158 0.3569 C 0 0 0 0 0 0 8.0198 -0.1067 -0.8501 C 0 0 0 0 0 0 8.9534 -0.5469 -1.7859 N 0 0 0 0 0 0 10.0983 -0.5590 -1.1082 C 0 0 0 0 0 0 9.9660 -0.1711 0.1668 N 0 0 0 0 0 0 10.7096 -0.1050 0.8460 H 0 0 0 0 0 0 6.5613 0.0858 -1.1103 C 0 0 0 0 0 0 0.3596 -3.8068 0.6494 H 0 0 0 0 0 0 -0.5450 -2.4167 1.2375 H 0 0 0 0 0 0 -0.4371 -2.7478 -0.5083 H 0 0 0 0 0 0 -0.9897 -0.4841 -0.0545 H 0 0 0 0 0 0 -0.9905 1.9278 -0.5283 H 0 0 0 0 0 0 1.1596 3.1998 -0.6639 H 0 0 0 0 0 0 5.9418 1.1085 2.2220 H 0 0 0 0 0 0 6.1237 -0.5309 1.6557 H 0 0 0 0 0 0 8.2408 1.6395 1.7677 H 0 0 0 0 0 0 8.3009 0.0344 2.4669 H 0 0 0 0 0 0 11.0412 -0.8522 -1.5473 H 0 0 0 0 0 0 6.0880 -0.8919 -1.1967 H 0 0 0 0 0 0 6.3956 0.5923 -2.0616 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 29 1 0 0 0 7 12 1 0 0 0 7 8 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 13 1 0 0 0 13 14 1 0 0 0 13 23 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00016144 > 13_S_11_23_15_14 > -7.41897 > 7.42374e-05 > 1 > 13_S_11_23_15_14 > 13_S_11_23_15_14 > ZINC00016144-62 $$$$ ZINC00016144 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.0280 -2.7061 0.4983 C 0 0 0 0 0 0 1.2361 -1.9650 0.4327 O 0 0 0 0 0 0 1.1698 -0.6199 0.1271 C 0 0 0 0 0 0 -0.0470 0.0761 -0.1057 C 0 0 0 0 0 0 -0.0524 1.4532 -0.4139 C 0 0 0 0 0 0 1.1576 2.1671 -0.4961 C 0 0 0 0 0 0 2.3619 1.4825 -0.2661 C 0 0 0 0 0 0 2.3958 0.0896 0.0465 C 0 0 0 0 0 0 3.7043 -0.3399 0.2247 N 0 0 0 0 0 0 4.0797 2.7742 -0.4527 H 0 0 0 0 0 0 4.4148 0.7670 0.0255 C 0 0 0 0 0 0 3.6930 1.8637 -0.2664 N 0 0 0 0 0 0 5.9084 0.8127 0.1010 C 0 0 1 0 0 0 6.2080 1.8533 -0.0305 H 0 0 0 0 0 0 6.4368 0.3932 1.5016 C 0 0 0 0 0 0 7.9725 0.5179 1.6455 C 0 0 0 0 0 0 8.6498 0.1413 0.3730 C 0 0 0 0 0 0 8.0405 -0.0723 -0.8339 C 0 0 0 0 0 0 8.9889 -0.3789 -1.8078 N 0 0 0 0 0 0 10.1422 -0.3477 -1.1452 C 0 0 0 0 0 0 10.0038 -0.0392 0.1508 N 0 0 0 0 0 0 10.7507 0.0362 0.8251 H 0 0 0 0 0 0 6.5664 0.0214 -1.0565 C 0 0 0 0 0 0 0.2572 -3.7445 0.7375 H 0 0 0 0 0 0 -0.6309 -2.3260 1.2800 H 0 0 0 0 0 0 -0.4980 -2.6968 -0.4573 H 0 0 0 0 0 0 -0.9986 -0.4302 -0.0529 H 0 0 0 0 0 0 -0.9923 1.9597 -0.5875 H 0 0 0 0 0 0 1.1557 3.2204 -0.7324 H 0 0 0 0 0 0 5.9401 0.9600 2.2895 H 0 0 0 0 0 0 6.1552 -0.6492 1.6603 H 0 0 0 0 0 0 8.2306 1.5484 1.8917 H 0 0 0 0 0 0 8.3260 -0.1018 2.4703 H 0 0 0 0 0 0 11.0963 -0.5480 -1.6114 H 0 0 0 0 0 0 6.1459 -0.9841 -1.0967 H 0 0 0 0 0 0 6.3421 0.4890 -2.0151 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 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 23 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00016144 > 13_S_11_23_15_14 > 9.3766 > 8.60196e-05 > 1 > 13_S_11_23_15_14 > 13_S_11_23_15_14 > ZINC00016144-63 $$$$ ZINC00016144 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.0541 -2.7041 0.6590 C 0 0 0 0 0 0 1.2568 -1.9601 0.5346 O 0 0 0 0 0 0 1.1622 -0.6422 0.1392 C 0 0 0 0 0 0 -0.0498 0.0281 -0.1619 C 0 0 0 0 0 0 -0.0362 1.3832 -0.5602 C 0 0 0 0 0 0 1.1814 2.0897 -0.6645 C 0 0 0 0 0 0 2.4012 1.4488 -0.3704 C 0 0 0 0 0 0 2.3616 0.0825 0.0288 C 0 0 0 0 0 0 3.6875 -0.2423 0.2366 N 0 0 0 0 0 0 4.0419 -1.1365 0.5328 H 0 0 0 0 0 0 4.4111 0.8625 -0.0190 C 0 0 0 0 0 0 3.7028 1.9246 -0.4016 N 0 0 0 0 0 0 5.9046 0.8578 0.0912 C 0 0 1 0 0 0 6.2157 1.9041 0.0648 H 0 0 0 0 0 0 6.4126 0.3143 1.4574 C 0 0 0 0 0 0 7.9496 0.4070 1.6228 C 0 0 0 0 0 0 8.6332 -0.0002 0.3573 C 0 0 0 0 0 0 8.0145 -0.0885 -0.8601 C 0 0 0 0 0 0 8.9906 -0.4935 -1.7541 N 0 0 0 0 0 0 10.1239 -0.6195 -1.0514 C 0 0 0 0 0 0 9.9792 -0.3371 0.2409 N 0 0 0 0 0 0 8.8853 -0.6593 -2.7441 H 0 0 0 0 0 0 6.5735 0.1802 -1.1320 C 0 0 0 0 0 0 0.2894 -3.7188 0.9802 H 0 0 0 0 0 0 -0.6091 -2.2671 1.4068 H 0 0 0 0 0 0 -0.4716 -2.7736 -0.2943 H 0 0 0 0 0 0 -1.0036 -0.4740 -0.0956 H 0 0 0 0 0 0 -0.9669 1.8843 -0.7874 H 0 0 0 0 0 0 1.1978 3.1250 -0.9683 H 0 0 0 0 0 0 5.9230 0.8356 2.2805 H 0 0 0 0 0 0 6.1227 -0.7330 1.5414 H 0 0 0 0 0 0 8.2288 1.4321 1.8675 H 0 0 0 0 0 0 8.2801 -0.2107 2.4582 H 0 0 0 0 0 0 11.0650 -0.9225 -1.4877 H 0 0 0 0 0 0 6.0770 -0.7677 -1.3413 H 0 0 0 0 0 0 6.4495 0.8017 -2.0196 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 29 1 0 0 0 7 12 1 0 0 0 7 8 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 13 1 0 0 0 13 14 1 0 0 0 13 23 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 21 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 22 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00016144 > 13_S_11_23_15_14 > -0.649441 > 0.000115957 > 1 > 13_S_11_23_15_14 > 13_S_11_23_15_14 > ZINC00016144-64 $$$$ ZINC00016144 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.1072 -2.4761 1.1127 C 0 0 0 0 0 0 1.1326 -1.8166 0.8969 O 0 0 0 0 0 0 1.1102 -0.6056 0.2376 C 0 0 0 0 0 0 -0.0551 0.0237 -0.2663 C 0 0 0 0 0 0 0.0363 1.2671 -0.9303 C 0 0 0 0 0 0 1.2857 1.9015 -1.1028 C 0 0 0 0 0 0 2.4592 1.2987 -0.6098 C 0 0 0 0 0 0 2.3412 0.0451 0.0552 C 0 0 0 0 0 0 3.6390 -0.2735 0.4066 N 0 0 0 0 0 0 3.9087 -1.0970 0.9194 H 0 0 0 0 0 0 4.4200 0.7366 -0.0169 C 0 0 0 0 0 0 3.7833 1.7132 -0.6580 N 0 0 0 0 0 0 5.9053 0.7403 0.1635 C 0 0 1 0 0 0 6.1748 1.7794 0.3637 H 0 0 0 0 0 0 6.4002 -0.0638 1.4045 C 0 0 0 0 0 0 7.9271 0.0483 1.6529 C 0 0 0 0 0 0 8.6442 0.0005 0.3453 C 0 0 0 0 0 0 8.0725 0.1379 -0.8865 C 0 0 0 0 0 0 10.2565 -0.1435 -1.1740 C 0 0 0 0 0 0 9.9901 -0.1621 0.1408 N 0 0 0 0 0 0 10.6836 -0.2784 0.8744 H 0 0 0 0 0 0 6.6188 0.3453 -1.1555 C 0 0 0 0 0 0 0.0677 -3.4073 1.6515 H 0 0 0 0 0 0 -0.7825 -1.8682 1.7166 H 0 0 0 0 0 0 -0.5943 -2.7278 0.1697 H 0 0 0 0 0 0 -1.0321 -0.4248 -0.1572 H 0 0 0 0 0 0 -0.8610 1.7377 -1.3092 H 0 0 0 0 0 0 1.3537 2.8526 -1.6088 H 0 0 0 0 0 0 5.8620 0.2505 2.3005 H 0 0 0 0 0 0 6.1509 -1.1151 1.2543 H 0 0 0 0 0 0 8.1555 0.9965 2.1426 H 0 0 0 0 0 0 8.2736 -0.7502 2.3107 H 0 0 0 0 0 0 11.2270 -0.2499 -1.6350 H 0 0 0 0 0 0 6.1981 -0.5835 -1.5433 H 0 0 0 0 0 0 6.4705 1.1132 -1.9164 H 0 0 0 0 0 0 9.0861 0.0364 -1.8051 N 0 3 0 0 0 0 8.9711 0.0973 -2.8130 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 28 1 0 0 0 7 12 1 0 0 0 7 8 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 13 1 0 0 0 13 14 1 0 0 0 13 22 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 20 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 36 2 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00016144 > 13_S_11_22_15_14 > 39.1466 > 0.000148281 > 1 > 13_S_11_22_15_14 > 13_S_11_22_15_14 > ZINC00016144-65 $$$$ ZINC00016223 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.4822 -4.2384 -0.4501 C 0 0 0 0 0 0 2.4812 -2.8347 -0.3964 C 0 0 0 0 0 0 1.2913 -2.1499 -0.0719 C 0 0 0 0 0 0 0.1393 -2.8178 0.1759 N 0 0 0 0 0 0 0.1201 -4.1672 0.1393 C 0 0 0 0 0 0 1.2873 -4.9255 -0.1754 C 0 0 0 0 0 0 1.2577 -6.3397 -0.2172 C 0 0 0 0 0 0 0.0376 -6.9703 0.0629 C 0 0 0 0 0 0 -1.0958 -6.2486 0.3678 C 0 0 0 0 0 0 -1.0871 -4.8477 0.4134 C 0 0 0 0 0 0 -2.1291 -7.0982 0.5942 O 0 0 0 0 0 0 -1.6076 -8.3912 0.4207 C 0 0 0 0 0 0 -0.2459 -8.2955 0.0874 O 0 0 0 0 0 0 1.2331 -0.6647 0.0156 C 0 0 0 0 0 0 2.3804 0.0465 0.4437 C 0 0 0 0 0 0 2.3949 1.4527 0.5158 C 0 0 0 0 0 0 1.2523 2.1862 0.1585 C 0 0 0 0 0 0 0.0947 1.5063 -0.2622 C 0 0 0 0 0 0 0.0796 0.0982 -0.3281 C 0 0 0 0 0 0 -1.0782 -0.5075 -0.7247 O 0 0 0 0 0 0 1.2771 3.5481 0.2284 O 0 0 0 0 0 0 3.3860 -4.7749 -0.6995 H 0 0 0 0 0 0 3.3883 -2.2912 -0.6180 H 0 0 0 0 0 0 2.1334 -6.9241 -0.4544 H 0 0 0 0 0 0 -1.9834 -4.3006 0.6557 H 0 0 0 0 0 0 -1.7196 -8.9581 1.3458 H 0 0 0 0 0 0 -2.1463 -8.8986 -0.3806 H 0 0 0 0 0 0 3.2700 -0.4906 0.7345 H 0 0 0 0 0 0 3.2843 1.9696 0.8469 H 0 0 0 0 0 0 -0.7963 2.0527 -0.5338 H 0 0 0 0 0 0 -1.0046 -1.4410 -0.5273 H 0 0 0 0 0 0 0.4620 3.9550 -0.0229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00016223 > 2.29599 > 0.000181125 > 1 > ZINC00016223-66 $$$$ ZINC00016630 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9197 3.8832 -1.5366 C 0 0 0 0 0 0 3.5287 3.9000 -0.1728 O 0 0 0 0 0 0 2.1727 4.1216 -0.0466 N 0 0 0 0 0 0 1.1989 3.1383 0.0019 C 0 0 0 0 0 0 1.2270 1.7329 -0.0441 C 0 0 0 0 0 0 0.0111 1.0224 0.0217 C 0 0 0 0 0 0 -1.2101 1.7223 0.1306 C 0 0 0 0 0 0 -1.2249 3.1340 0.1758 C 0 0 0 0 0 0 -0.0183 3.8638 0.1134 C 0 0 0 0 0 0 0.2074 5.2267 0.1361 N 0 0 0 0 0 0 1.5404 5.3204 0.0561 C 0 0 0 0 0 0 2.2142 6.6222 0.0580 C 0 0 0 0 0 0 3.4907 6.7867 0.6412 C 0 0 0 0 0 0 4.1301 8.0418 0.6234 C 0 0 0 0 0 0 3.4964 9.1474 0.0242 C 0 0 0 0 0 0 2.2227 8.9951 -0.5563 C 0 0 0 0 0 0 1.5859 7.7387 -0.5373 C 0 0 0 0 0 0 4.1033 10.3404 0.0072 N 0 0 0 0 0 0 4.9921 3.7004 -1.6074 H 0 0 0 0 0 0 3.4085 3.0924 -2.0880 H 0 0 0 0 0 0 3.7122 4.8381 -2.0225 H 0 0 0 0 0 0 2.1740 1.2211 -0.1236 H 0 0 0 0 0 0 0.0125 -0.0595 -0.0094 H 0 0 0 0 0 0 -2.1410 1.1737 0.1816 H 0 0 0 0 0 0 -2.1567 3.6716 0.2604 H 0 0 0 0 0 0 3.9848 5.9496 1.1114 H 0 0 0 0 0 0 5.1067 8.1432 1.0737 H 0 0 0 0 0 0 1.7230 9.8334 -1.0192 H 0 0 0 0 0 0 0.6074 7.6286 -0.9820 H 0 0 0 0 0 0 3.6018 11.1683 -0.2804 H 0 0 0 0 0 0 4.9408 10.5000 0.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00016630 > 19.5021 > 0.000137772 > 1 > ZINC00016630-67 $$$$ ZINC00016665 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.9516 1.5275 -6.8436 C 0 0 0 0 0 0 -4.7817 2.2910 -5.9809 O 0 0 0 0 0 0 -4.4148 2.4020 -4.6578 C 0 0 0 0 0 0 -5.2502 3.1719 -3.8264 C 0 0 0 0 0 0 -4.9541 3.3405 -2.4606 C 0 0 0 0 0 0 -3.8093 2.7387 -1.8959 C 0 0 0 0 0 0 -2.9670 1.9651 -2.7273 C 0 0 0 0 0 0 -3.2652 1.7976 -4.0934 C 0 0 0 0 0 0 -3.5199 2.9440 -0.4073 C 0 0 1 0 0 0 -4.3777 3.4706 0.0105 H 0 0 0 0 0 0 -3.3544 1.6449 0.3979 C 0 0 0 0 0 0 -2.1401 0.9724 0.0917 O 0 0 0 0 0 0 -0.9965 1.7346 0.1901 C 0 0 0 0 0 0 0.2220 1.0532 0.3781 C 0 0 0 0 0 0 1.4300 1.7632 0.4894 C 0 0 0 0 0 0 1.4234 3.1681 0.4065 C 0 0 0 0 0 0 0.2169 3.8670 0.2025 C 0 0 0 0 0 0 -1.0076 3.1528 0.0816 C 0 0 0 0 0 0 -2.3077 3.8447 -0.1642 C 0 0 0 0 0 0 -2.4421 5.0720 -0.1859 O 0 0 0 0 0 0 0.2858 5.2321 0.1222 O 0 0 0 0 0 0 2.5980 1.0825 0.6789 O 0 0 0 0 0 0 -2.9456 1.9454 -6.9016 H 0 0 0 0 0 0 -3.8936 0.4866 -6.5227 H 0 0 0 0 0 0 -4.3712 1.5390 -7.8494 H 0 0 0 0 0 0 -6.1289 3.6397 -4.2459 H 0 0 0 0 0 0 -5.6148 3.9416 -1.8526 H 0 0 0 0 0 0 -2.0813 1.4892 -2.3343 H 0 0 0 0 0 0 -2.5931 1.1982 -4.6878 H 0 0 0 0 0 0 -3.3725 1.8584 1.4682 H 0 0 0 0 0 0 -4.1912 0.9732 0.2047 H 0 0 0 0 0 0 0.2276 -0.0253 0.4450 H 0 0 0 0 0 0 2.3441 3.7267 0.4927 H 0 0 0 0 0 0 -0.5663 5.6360 -0.0176 H 0 0 0 0 0 0 3.3598 1.6387 0.7396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00016665 > 9_S_19_11_6_10 > 40.7685 > 9.96601e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC00016665-68 $$$$ ZINC00016676 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2986 -3.1265 -1.9249 C 0 0 0 0 0 0 2.1477 -2.2913 -0.9884 C 0 0 0 0 0 0 3.0996 -2.9088 -0.1576 C 0 0 0 0 0 0 3.8975 -2.1270 0.6956 C 0 0 0 0 0 0 3.7537 -0.7237 0.7291 C 0 0 0 0 0 0 2.7573 -0.0881 -0.0692 C 0 0 0 0 0 0 1.9831 -0.8931 -0.9393 C 0 0 0 0 0 0 2.4760 1.3834 -0.0198 C 0 0 0 0 0 0 3.3975 2.2637 0.0378 N 0 0 0 0 0 0 4.8039 1.9075 0.0507 C 0 0 0 0 0 0 5.1877 1.1736 1.3450 C 0 0 0 0 0 0 6.0189 1.6493 2.1111 O 0 0 0 0 0 0 4.6276 -0.0160 1.5933 N 0 0 0 0 0 0 1.0944 1.8662 -0.0065 C 0 0 0 0 0 0 0.5744 3.0875 -0.3473 C 0 0 0 0 0 0 -0.8365 3.0532 -0.1355 C 0 0 0 0 0 0 -1.1564 1.8156 0.3483 C 0 0 0 0 0 0 0.0245 1.1071 0.4306 N 0 0 0 0 0 0 0.1129 0.1603 0.7736 H 0 0 0 0 0 0 0.3913 -3.4575 -1.4191 H 0 0 0 0 0 0 1.0105 -2.5540 -2.8074 H 0 0 0 0 0 0 1.8440 -4.0083 -2.2629 H 0 0 0 0 0 0 3.2324 -3.9813 -0.1803 H 0 0 0 0 0 0 4.6401 -2.6154 1.3103 H 0 0 0 0 0 0 1.2449 -0.4282 -1.5786 H 0 0 0 0 0 0 5.0751 1.3021 -0.8162 H 0 0 0 0 0 0 5.4026 2.8163 -0.0205 H 0 0 0 0 0 0 4.9854 -0.4932 2.4048 H 0 0 0 0 0 0 1.1585 3.9208 -0.7122 H 0 0 0 0 0 0 -1.5381 3.8566 -0.3112 H 0 0 0 0 0 0 -2.1023 1.3839 0.6452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC00016676 > 29.479 > 0.000164797 > 1 > ZINC00016676-69 $$$$ ZINC00016684 3D Structure written by MMmdl. 33 37 0 0 1 0 999 V2000 -1.1843 2.1268 0.1221 C 0 0 0 0 0 0 -2.3539 1.3337 0.1468 C 0 0 0 0 0 0 -3.6181 1.9637 0.2338 C 0 0 0 0 0 0 -4.7542 1.1434 0.2558 C 0 0 0 0 0 0 -4.6572 -0.2294 0.1955 C 0 0 0 0 0 0 -3.4181 -0.8780 0.1090 C 0 0 0 0 0 0 -2.2393 -0.0997 0.0833 C 0 0 0 0 0 0 -1.0442 -0.7299 -0.0003 N 0 0 0 0 0 0 0.0445 0.0545 -0.0215 C 0 0 0 0 0 0 0.0361 1.4442 0.0352 C 0 0 0 0 0 0 1.4451 2.0129 -0.0103 C 0 0 0 0 0 0 2.2500 0.7243 -0.1016 C 0 0 0 0 0 0 1.4200 -0.4051 -0.1069 C 0 0 0 0 0 0 1.9496 -1.7049 -0.1853 C 0 0 0 0 0 0 3.3526 -1.8431 -0.2590 C 0 0 0 0 0 0 4.1862 -0.7036 -0.2534 C 0 0 0 0 0 0 3.6490 0.5983 -0.1746 C 0 0 0 0 0 0 5.5252 -0.9149 -0.3270 O 0 0 0 0 0 0 3.9441 -3.0729 -0.3375 O 0 0 0 0 0 0 -5.8989 -0.7753 0.2337 O 0 0 0 0 0 0 -6.7910 0.3063 0.3209 C 0 0 0 0 0 0 -6.0581 1.5051 0.3338 O 0 0 0 0 0 0 -1.2237 3.2049 0.1676 H 0 0 0 0 0 0 -3.7198 3.0370 0.2821 H 0 0 0 0 0 0 -3.3605 -1.9529 0.0628 H 0 0 0 0 0 0 1.5978 2.6411 -0.8886 H 0 0 0 0 0 0 1.6845 2.5689 0.8968 H 0 0 0 0 0 0 1.2822 -2.5537 -0.1872 H 0 0 0 0 0 0 4.2943 1.4643 -0.1710 H 0 0 0 0 0 0 5.6253 -1.8594 -0.3701 H 0 0 0 0 0 0 3.3176 -3.7810 -0.3357 H 0 0 0 0 0 0 -7.3765 0.2248 1.2375 H 0 0 0 0 0 0 -7.4627 0.2967 -0.5384 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00016684 > -15.7793 > 0.000124376 > 1 > ZINC00016684-70 $$$$ ZINC00016845 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.0535 -6.3774 -2.9498 C 0 0 0 0 0 0 -0.7493 -6.4061 -2.1691 C 0 0 0 0 0 0 0.1213 -7.2404 -2.4069 O 0 0 0 0 0 0 -0.6934 -5.4505 -1.2308 O 0 0 0 0 0 0 0.4738 -5.3035 -0.4361 C 0 0 0 0 0 0 1.7445 -4.2041 -1.1275 S 0 0 0 0 0 0 1.1692 -2.5549 -0.8609 C 0 0 0 0 0 0 -0.1494 -2.1922 -1.2551 C 0 0 0 0 0 0 -0.6470 -0.8783 -1.0574 C 0 0 0 0 0 0 0.1951 0.0781 -0.4590 C 0 0 0 0 0 0 1.4697 -0.3278 -0.1013 C 0 0 0 0 0 0 2.0271 -1.5968 -0.2650 C 0 0 0 0 0 0 3.3615 -1.7249 0.1939 C 0 0 0 0 0 0 4.0413 -0.6170 0.7713 C 0 0 0 0 0 0 3.4063 0.6451 0.9051 C 0 0 0 0 0 0 2.0811 0.7775 0.4503 C 0 0 0 0 0 0 1.1388 1.9314 0.4354 C 0 0 0 0 0 0 1.3545 3.0664 0.8494 O 0 0 0 0 0 0 0.0163 1.4437 -0.1272 N 0 0 0 0 0 0 -2.1430 -5.4402 -3.4981 H 0 0 0 0 0 0 -2.0841 -7.2013 -3.6626 H 0 0 0 0 0 0 -2.9019 -6.4716 -2.2727 H 0 0 0 0 0 0 0.9248 -6.2771 -0.2370 H 0 0 0 0 0 0 0.1773 -4.9056 0.5343 H 0 0 0 0 0 0 -0.7880 -2.9253 -1.7240 H 0 0 0 0 0 0 -1.6502 -0.6213 -1.3645 H 0 0 0 0 0 0 3.8714 -2.6730 0.1032 H 0 0 0 0 0 0 5.0593 -0.7380 1.1130 H 0 0 0 0 0 0 3.9197 1.4897 1.3425 H 0 0 0 0 0 0 -0.8262 1.9698 -0.2910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 M END > ZINC00016845 > 28.4384 > 0.000154243 > 1 > ZINC00016845-71 $$$$ ZINC00017073 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.6756 5.3913 1.7723 C 0 0 0 0 0 0 -7.5015 6.0415 2.1983 C 0 0 0 0 0 0 -6.3965 6.1407 1.3299 C 0 0 0 0 0 0 -6.4520 5.5741 0.0350 C 0 0 0 0 0 0 -7.6429 4.9480 -0.3930 C 0 0 0 0 0 0 -8.7483 4.8492 0.4749 C 0 0 0 0 0 0 -5.2927 5.6980 -0.9161 C 0 0 0 0 0 0 -5.5010 6.1758 -2.0312 O 0 0 0 0 0 0 -4.0619 5.2925 -0.5060 N 0 0 0 0 0 0 -2.8544 5.6044 -1.2908 C 0 0 0 0 0 0 -2.1413 4.3240 -1.7598 C 0 0 0 0 0 0 -1.8172 3.3959 -0.5805 C 0 0 0 0 0 0 -3.0952 3.1221 0.2299 C 0 0 0 0 0 0 -3.7941 4.4262 0.6584 C 0 0 0 0 0 0 -1.1395 2.1386 -1.0478 C 0 0 0 0 0 0 -1.6670 0.8878 -1.2908 C 0 0 0 0 0 0 -0.6017 0.1118 -1.7207 N 0 0 0 0 0 0 -0.6279 -0.8611 -1.9893 H 0 0 0 0 0 0 0.4819 0.8910 -1.7255 C 0 0 0 0 0 0 0.2271 2.1311 -1.3310 N 0 0 0 0 0 0 -9.5250 5.3191 2.4362 H 0 0 0 0 0 0 -7.4517 6.4711 3.1886 H 0 0 0 0 0 0 -5.5047 6.6551 1.6588 H 0 0 0 0 0 0 -7.7068 4.5440 -1.3940 H 0 0 0 0 0 0 -9.6544 4.3640 0.1415 H 0 0 0 0 0 0 -2.1819 6.1898 -0.6629 H 0 0 0 0 0 0 -3.0654 6.2353 -2.1562 H 0 0 0 0 0 0 -1.2217 4.5835 -2.2864 H 0 0 0 0 0 0 -2.7692 3.7990 -2.4810 H 0 0 0 0 0 0 -1.1245 3.9270 0.0744 H 0 0 0 0 0 0 -3.7909 2.5300 -0.3659 H 0 0 0 0 0 0 -2.8533 2.5240 1.1093 H 0 0 0 0 0 0 -3.1658 4.9746 1.3613 H 0 0 0 0 0 0 -4.6923 4.1486 1.2080 H 0 0 0 0 0 0 -2.6739 0.5067 -1.1997 H 0 0 0 0 0 0 1.4642 0.5514 -2.0217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M END > ZINC00017073 > 28.6097 > 0.000110597 > 1 > ZINC00017073-72 $$$$ ZINC00017680 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.2817 4.1562 -0.0552 C 0 0 0 0 0 0 0.9903 3.5252 -0.0680 O 0 0 0 0 0 0 1.0347 2.1491 -0.0269 C 0 0 0 0 0 0 -0.1098 1.3147 0.0231 C 0 0 0 0 0 0 0.0297 -0.0865 0.0621 C 0 0 0 0 0 0 1.3118 -0.6721 0.0521 C 0 0 0 0 0 0 2.4613 0.1527 0.0011 C 0 0 0 0 0 0 2.3120 1.5542 -0.0391 C 0 0 0 0 0 0 3.8637 -0.4712 -0.0582 C 0 0 0 0 0 0 3.9889 -1.8931 0.5573 C 0 0 0 0 0 0 2.7360 -2.6958 0.3262 C 0 0 0 0 0 0 1.5338 -2.1048 0.1185 C 0 0 0 0 0 0 0.5909 -3.0922 -0.0066 N 0 0 0 0 0 0 1.1427 -4.3170 0.1205 N 0 0 0 0 0 0 -0.3958 -2.9578 -0.1760 H 0 0 0 0 0 0 2.4427 -4.0960 0.3159 C 0 0 0 0 0 0 3.3360 -5.2406 0.4984 C 0 0 0 0 0 0 2.9291 -6.3662 1.2415 C 0 0 0 0 0 0 3.8234 -7.4406 1.4057 C 0 0 0 0 0 0 5.0939 -7.3508 0.8135 C 0 0 0 0 0 0 5.4965 -6.2853 0.0956 N 0 0 0 0 0 0 4.6296 -5.2619 -0.0582 C 0 0 0 0 0 0 -0.8773 3.8703 -0.9232 H 0 0 0 0 0 0 -0.8336 3.9225 0.8562 H 0 0 0 0 0 0 -0.1470 5.2372 -0.0902 H 0 0 0 0 0 0 -1.1073 1.7255 0.0353 H 0 0 0 0 0 0 -0.8533 -0.7047 0.1103 H 0 0 0 0 0 0 3.1849 2.1887 -0.0868 H 0 0 0 0 0 0 4.1165 -0.5332 -1.1174 H 0 0 0 0 0 0 4.5991 0.1975 0.3906 H 0 0 0 0 0 0 4.8840 -2.3808 0.1759 H 0 0 0 0 0 0 4.1447 -1.7879 1.6313 H 0 0 0 0 0 0 1.9447 -6.4028 1.6851 H 0 0 0 0 0 0 3.5401 -8.3154 1.9714 H 0 0 0 0 0 0 5.8057 -8.1562 0.9187 H 0 0 0 0 0 0 4.9856 -4.4394 -0.6592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC00017680 > -9.35148 > 7.73811e-05 > 1 > ZINC00017680-73 $$$$ ZINC00017739 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.4000 -0.5554 4.8579 C 0 0 0 0 0 0 -4.8003 0.8649 4.8974 C 0 0 0 0 0 0 -3.6907 1.1632 3.8928 C 0 0 0 0 0 0 -3.3680 0.0699 3.0545 N 0 0 0 0 0 0 -3.8613 -0.8004 3.1620 H 0 0 0 0 0 0 -2.4141 0.1295 2.1040 C 0 0 0 0 0 0 -2.1183 -0.8195 1.3821 O 0 0 0 0 0 0 -1.7674 1.4456 2.0367 C 0 0 0 0 0 0 -2.1128 2.4693 2.8689 C 0 0 0 0 0 0 -3.1135 2.3332 3.8434 N 0 0 0 0 0 0 -1.3577 3.6032 2.6061 N 0 0 0 0 0 0 -0.5843 3.1943 1.5963 C 0 0 0 0 0 0 -0.7623 1.9168 1.1991 N 0 0 0 0 0 0 -0.0579 1.2337 0.1279 C 0 0 0 0 0 0 -0.7142 1.5037 -1.2144 C 0 0 0 0 0 0 -1.6738 0.6060 -1.7276 C 0 0 0 0 0 0 -2.2866 0.8583 -2.9703 C 0 0 0 0 0 0 -1.9421 2.0090 -3.7053 C 0 0 0 0 0 0 -0.9841 2.9073 -3.1971 C 0 0 0 0 0 0 -0.3707 2.6555 -1.9544 C 0 0 0 0 0 0 -6.1796 -0.6567 5.6135 H 0 0 0 0 0 0 -5.8591 -0.7744 3.8928 H 0 0 0 0 0 0 -4.6491 -1.3182 5.0683 H 0 0 0 0 0 0 -4.4098 1.0588 5.8973 H 0 0 0 0 0 0 -5.5981 1.5925 4.7428 H 0 0 0 0 0 0 0.1369 3.8490 1.1288 H 0 0 0 0 0 0 -0.0186 0.1635 0.3302 H 0 0 0 0 0 0 0.9758 1.5808 0.1099 H 0 0 0 0 0 0 -1.9453 -0.2785 -1.1686 H 0 0 0 0 0 0 -3.0220 0.1685 -3.3581 H 0 0 0 0 0 0 -2.4133 2.2026 -4.6580 H 0 0 0 0 0 0 -0.7209 3.7908 -3.7606 H 0 0 0 0 0 0 0.3615 3.3520 -1.5724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00017739 > -12.8584 > 7.33787e-05 > 1 > ZINC00017739-74 $$$$ ZINC00017739 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2248 -0.6116 6.2841 C 0 0 0 0 0 0 -4.7688 0.5452 5.4208 C 0 0 0 0 0 0 -4.0405 0.8152 4.1069 C 0 0 0 0 0 0 -2.9524 -0.0515 3.8687 N 0 0 0 0 0 0 -2.7245 -0.7664 4.5431 H 0 0 0 0 0 0 -2.1802 0.0196 2.7680 C 0 0 0 0 0 0 -1.2326 -0.7252 2.5470 O 0 0 0 0 0 0 -2.5937 1.1082 1.8275 C 0 0 0 0 0 0 -3.6522 1.8982 2.1314 C 0 0 0 0 0 0 -4.4177 1.7712 3.2994 N 0 0 0 0 0 0 -2.8348 2.5497 0.1836 C 0 0 0 0 0 0 -2.0855 1.5095 0.6217 N 0 0 0 0 0 0 -0.9323 0.9387 -0.1029 C 0 0 0 0 0 0 -0.6578 1.6447 -1.4188 C 0 0 0 0 0 0 -1.2859 1.2039 -2.6029 C 0 0 0 0 0 0 -1.0566 1.8799 -3.8169 C 0 0 0 0 0 0 -0.1992 2.9963 -3.8508 C 0 0 0 0 0 0 0.4330 3.4352 -2.6716 C 0 0 0 0 0 0 0.2050 2.7606 -1.4567 C 0 0 0 0 0 0 -4.8195 -0.7118 7.1935 H 0 0 0 0 0 0 -4.2786 -1.5712 5.7674 H 0 0 0 0 0 0 -3.1948 -0.4397 6.6007 H 0 0 0 0 0 0 -4.7563 1.4620 6.0126 H 0 0 0 0 0 0 -5.8191 0.3524 5.1955 H 0 0 0 0 0 0 -2.6887 3.0912 -0.7417 H 0 0 0 0 0 0 -1.1271 -0.1210 -0.2798 H 0 0 0 0 0 0 -0.0552 0.9983 0.5444 H 0 0 0 0 0 0 -1.9398 0.3431 -2.5895 H 0 0 0 0 0 0 -1.5294 1.5371 -4.7268 H 0 0 0 0 0 0 -0.0156 3.5086 -4.7852 H 0 0 0 0 0 0 1.1016 4.2843 -2.7039 H 0 0 0 0 0 0 0.7016 3.1010 -0.5587 H 0 0 0 0 0 0 -3.7939 2.7899 1.1048 N 0 3 0 0 0 0 -4.5013 3.5138 1.0419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017739 > 15.4201 > 0.000150525 > 1 > ZINC00017739-75 $$$$ ZINC00017739 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.7458 0.5338 6.0110 C 0 0 0 0 0 0 -5.0656 0.0727 4.5789 C 0 0 0 0 0 0 -3.9585 0.3532 3.5772 C 0 0 0 0 0 0 -3.5840 -0.5742 2.7330 N 0 0 0 0 0 0 -3.7186 2.3374 4.3179 H 0 0 0 0 0 0 -2.5532 -0.2968 1.8109 C 0 0 0 0 0 0 -2.1412 -1.1078 0.9842 O 0 0 0 0 0 0 -1.9646 1.0673 1.8872 C 0 0 0 0 0 0 -2.3985 1.9861 2.7869 C 0 0 0 0 0 0 -3.4188 1.6359 3.6599 N 0 0 0 0 0 0 -1.7044 3.1798 2.6677 N 0 0 0 0 0 0 -0.8668 2.9107 1.6621 C 0 0 0 0 0 0 -0.9514 1.6679 1.1440 N 0 0 0 0 0 0 -0.1541 1.1365 0.0514 C 0 0 0 0 0 0 -0.6924 1.6044 -1.2885 C 0 0 0 0 0 0 -1.7779 0.9325 -1.8894 C 0 0 0 0 0 0 -2.2832 1.3703 -3.1288 C 0 0 0 0 0 0 -1.7053 2.4810 -3.7730 C 0 0 0 0 0 0 -0.6214 3.1541 -3.1771 C 0 0 0 0 0 0 -0.1154 2.7172 -1.9373 C 0 0 0 0 0 0 -5.5368 0.2272 6.6956 H 0 0 0 0 0 0 -3.8146 0.0913 6.3673 H 0 0 0 0 0 0 -4.6566 1.6174 6.0848 H 0 0 0 0 0 0 -5.9833 0.5474 4.2299 H 0 0 0 0 0 0 -5.2669 -1.0000 4.5886 H 0 0 0 0 0 0 -0.1664 3.6441 1.2890 H 0 0 0 0 0 0 -0.1256 0.0487 0.0927 H 0 0 0 0 0 0 0.8762 1.4715 0.1775 H 0 0 0 0 0 0 -2.2299 0.0805 -1.4017 H 0 0 0 0 0 0 -3.1157 0.8534 -3.5843 H 0 0 0 0 0 0 -2.0939 2.8164 -4.7237 H 0 0 0 0 0 0 -0.1786 4.0064 -3.6720 H 0 0 0 0 0 0 0.7158 3.2421 -1.4893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00017739 > -19.2879 > 9.72512e-05 > 1 > ZINC00017739-76 $$$$ ZINC00017739 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5221 -0.2127 5.8665 C 0 0 0 0 0 0 -5.1231 0.2279 4.5271 C 0 0 0 0 0 0 -4.0514 0.6472 3.5409 C 0 0 0 0 0 0 -3.5539 -0.3282 2.7761 N 0 0 0 0 0 0 -1.5551 -0.6463 0.4011 H 0 0 0 0 0 0 -2.5643 -0.0245 1.9258 C 0 0 0 0 0 0 -2.0674 -0.9968 1.1102 O 0 0 0 0 0 0 -2.0857 1.2885 1.8845 C 0 0 0 0 0 0 -2.6980 2.2337 2.7523 C 0 0 0 0 0 0 -3.6815 1.9302 3.5968 N 0 0 0 0 0 0 -2.1344 3.4886 2.5917 N 0 0 0 0 0 0 -1.2224 3.2576 1.6514 C 0 0 0 0 0 0 -1.1092 1.9962 1.1889 N 0 0 0 0 0 0 -0.1699 1.5218 0.1891 C 0 0 0 0 0 0 -0.6788 1.7452 -1.2261 C 0 0 0 0 0 0 -1.9989 1.3968 -1.5927 C 0 0 0 0 0 0 -2.4485 1.6055 -2.9107 C 0 0 0 0 0 0 -1.5830 2.1607 -3.8719 C 0 0 0 0 0 0 -0.2666 2.5075 -3.5140 C 0 0 0 0 0 0 0.1839 2.2999 -2.1959 C 0 0 0 0 0 0 -5.3017 -0.5123 6.5660 H 0 0 0 0 0 0 -3.8479 -1.0583 5.7278 H 0 0 0 0 0 0 -3.9530 0.5989 6.3205 H 0 0 0 0 0 0 -5.8144 1.0570 4.6831 H 0 0 0 0 0 0 -5.7107 -0.5845 4.0973 H 0 0 0 0 0 0 -0.5925 4.0551 1.2811 H 0 0 0 0 0 0 0.0386 0.4641 0.3484 H 0 0 0 0 0 0 0.7776 2.0441 0.3336 H 0 0 0 0 0 0 -2.6840 0.9757 -0.8720 H 0 0 0 0 0 0 -3.4600 1.3410 -3.1846 H 0 0 0 0 0 0 -1.9292 2.3207 -4.8830 H 0 0 0 0 0 0 0.3980 2.9328 -4.2523 H 0 0 0 0 0 0 1.1983 2.5689 -1.9380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00017739 > -72.8494 > 9.53325e-05 > 1 > ZINC00017739-77 $$$$ ZINC00017739 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2248 -0.6116 6.2841 C 0 0 0 0 0 0 -4.7688 0.5452 5.4208 C 0 0 0 0 0 0 -4.0405 0.8152 4.1069 C 0 0 0 0 0 0 -2.9524 -0.0515 3.8687 N 0 0 0 0 0 0 -2.7245 -0.7664 4.5431 H 0 0 0 0 0 0 -2.1802 0.0196 2.7680 C 0 0 0 0 0 0 -1.2326 -0.7252 2.5470 O 0 0 0 0 0 0 -2.5937 1.1082 1.8275 C 0 0 0 0 0 0 -3.6522 1.8982 2.1314 C 0 0 0 0 0 0 -4.4177 1.7712 3.2994 N 0 0 0 0 0 0 -2.8348 2.5497 0.1836 C 0 0 0 0 0 0 -2.0855 1.5095 0.6217 N 0 0 0 0 0 0 -0.9323 0.9387 -0.1029 C 0 0 0 0 0 0 -0.6578 1.6447 -1.4188 C 0 0 0 0 0 0 -1.2859 1.2039 -2.6029 C 0 0 0 0 0 0 -1.0566 1.8799 -3.8169 C 0 0 0 0 0 0 -0.1992 2.9963 -3.8508 C 0 0 0 0 0 0 0.4330 3.4352 -2.6716 C 0 0 0 0 0 0 0.2050 2.7606 -1.4567 C 0 0 0 0 0 0 -4.8195 -0.7118 7.1935 H 0 0 0 0 0 0 -4.2786 -1.5712 5.7674 H 0 0 0 0 0 0 -3.1948 -0.4397 6.6007 H 0 0 0 0 0 0 -4.7563 1.4620 6.0126 H 0 0 0 0 0 0 -5.8191 0.3524 5.1955 H 0 0 0 0 0 0 -2.6887 3.0912 -0.7417 H 0 0 0 0 0 0 -1.1271 -0.1210 -0.2798 H 0 0 0 0 0 0 -0.0552 0.9983 0.5444 H 0 0 0 0 0 0 -1.9398 0.3431 -2.5895 H 0 0 0 0 0 0 -1.5294 1.5371 -4.7268 H 0 0 0 0 0 0 -0.0156 3.5086 -4.7852 H 0 0 0 0 0 0 1.1016 4.2843 -2.7039 H 0 0 0 0 0 0 0.7016 3.1010 -0.5587 H 0 0 0 0 0 0 -3.7939 2.7899 1.1048 N 0 3 0 0 0 0 -4.5013 3.5138 1.0419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017739 > 15.4201 > 0.000150525 > 1 > ZINC00017739-78 $$$$ ZINC00017739 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7202 0.9685 6.3587 C 0 0 0 0 0 0 -3.9863 -0.2287 5.7266 C 0 0 0 0 0 0 -3.3823 0.0292 4.3560 C 0 0 0 0 0 0 -2.7253 -0.8836 3.6813 N 0 0 0 0 0 0 -4.0562 1.9634 4.3655 H 0 0 0 0 0 0 -2.1602 -0.6662 2.4153 C 0 0 0 0 0 0 -1.5433 -1.5145 1.7759 O 0 0 0 0 0 0 -2.3408 0.7033 1.8356 C 0 0 0 0 0 0 -3.0113 1.6385 2.5216 C 0 0 0 0 0 0 -3.5411 1.3050 3.7975 N 0 0 0 0 0 0 -2.3724 2.5521 0.6336 C 0 0 0 0 0 0 -1.9371 1.2663 0.6523 N 0 0 0 0 0 0 -1.1666 0.6286 -0.4348 C 0 0 0 0 0 0 -0.9036 1.5683 -1.5978 C 0 0 0 0 0 0 -1.8287 1.6563 -2.6597 C 0 0 0 0 0 0 -1.6008 2.5532 -3.7212 C 0 0 0 0 0 0 -0.4486 3.3626 -3.7251 C 0 0 0 0 0 0 0.4790 3.2727 -2.6695 C 0 0 0 0 0 0 0.2531 2.3765 -1.6070 C 0 0 0 0 0 0 -5.1182 0.6905 7.3358 H 0 0 0 0 0 0 -4.0536 1.8171 6.5177 H 0 0 0 0 0 0 -5.5666 1.2937 5.7525 H 0 0 0 0 0 0 -4.6749 -1.0714 5.6458 H 0 0 0 0 0 0 -3.1903 -0.5578 6.3966 H 0 0 0 0 0 0 -2.2128 3.2619 -0.1674 H 0 0 0 0 0 0 -1.7187 -0.2477 -0.7806 H 0 0 0 0 0 0 -0.2209 0.2705 -0.0231 H 0 0 0 0 0 0 -2.7123 1.0333 -2.6717 H 0 0 0 0 0 0 -2.3033 2.6140 -4.5411 H 0 0 0 0 0 0 -0.2688 4.0429 -4.5461 H 0 0 0 0 0 0 1.3702 3.8849 -2.6834 H 0 0 0 0 0 0 0.9765 2.3095 -0.8063 H 0 0 0 0 0 0 -3.0376 2.7887 1.7870 N 0 3 0 0 0 0 -3.4709 3.6683 2.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 33 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017739 > 22.2723 > 0.000130183 > 1 > ZINC00017739-79 $$$$ ZINC00017740 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0296 1.7819 1.2869 C 0 0 0 0 0 0 -0.5819 1.3502 0.9766 C 0 0 0 0 0 0 0.2631 0.8988 2.1647 C 0 0 0 0 0 0 -0.4202 0.9426 3.4031 N 0 0 0 0 0 0 -1.3773 1.2517 3.4307 H 0 0 0 0 0 0 0.1507 0.5824 4.5699 C 0 0 0 0 0 0 -0.4373 0.6091 5.6483 O 0 0 0 0 0 0 1.5445 0.1522 4.4064 C 0 0 0 0 0 0 2.1598 0.1264 3.1897 C 0 0 0 0 0 0 1.5008 0.5125 2.0123 N 0 0 0 0 0 0 3.4695 -0.3163 3.3021 N 0 0 0 0 0 0 3.5796 -0.5337 4.6162 C 0 0 0 0 0 0 2.4722 -0.2824 5.3467 N 0 0 0 0 0 0 2.3272 -0.4305 6.7848 C 0 0 0 0 0 0 2.7971 0.8163 7.5137 C 0 0 0 0 0 0 1.8738 1.8229 7.8690 C 0 0 0 0 0 0 2.3116 2.9807 8.5413 C 0 0 0 0 0 0 3.6742 3.1364 8.8621 C 0 0 0 0 0 0 4.5978 2.1327 8.5102 C 0 0 0 0 0 0 4.1613 0.9753 7.8383 C 0 0 0 0 0 0 5.0570 0.0164 7.5029 F 0 0 0 0 0 0 -2.0610 2.6354 1.9658 H 0 0 0 0 0 0 -2.6106 0.9678 1.7224 H 0 0 0 0 0 0 -2.5378 2.0832 0.3705 H 0 0 0 0 0 0 -0.6009 0.5375 0.2493 H 0 0 0 0 0 0 -0.0615 2.1750 0.4881 H 0 0 0 0 0 0 4.4986 -0.8864 5.0625 H 0 0 0 0 0 0 1.2904 -0.6553 7.0334 H 0 0 0 0 0 0 2.9130 -1.2916 7.1093 H 0 0 0 0 0 0 0.8269 1.7108 7.6250 H 0 0 0 0 0 0 1.6007 3.7494 8.8097 H 0 0 0 0 0 0 4.0114 4.0243 9.3769 H 0 0 0 0 0 0 5.6439 2.2470 8.7529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC00017740 > -16.2488 > 8.73526e-05 > 1 > ZINC00017740-80 $$$$ ZINC00017740 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9465 1.9101 1.2507 C 0 0 0 0 0 0 -0.5505 1.3174 0.9693 C 0 0 0 0 0 0 0.2435 0.8392 2.1820 C 0 0 0 0 0 0 -0.4309 1.0110 3.4094 N 0 0 0 0 0 0 -1.3531 1.4195 3.4207 H 0 0 0 0 0 0 0.0937 0.6531 4.5966 C 0 0 0 0 0 0 -0.4870 0.7940 5.6666 O 0 0 0 0 0 0 1.4638 0.0581 4.4801 C 0 0 0 0 0 0 2.0424 -0.0689 3.2605 C 0 0 0 0 0 0 1.4370 0.3221 2.0577 N 0 0 0 0 0 0 3.4620 -0.8175 4.7810 C 0 0 0 0 0 0 2.3445 -0.4068 5.4204 N 0 0 0 0 0 0 2.2074 -0.4477 6.8841 C 0 0 0 0 0 0 2.7412 0.8267 7.5118 C 0 0 0 0 0 0 1.8480 1.8223 7.9617 C 0 0 0 0 0 0 2.3422 3.0023 8.5514 C 0 0 0 0 0 0 3.7306 3.1913 8.6944 C 0 0 0 0 0 0 4.6253 2.2002 8.2459 C 0 0 0 0 0 0 4.1324 1.0210 7.6561 C 0 0 0 0 0 0 4.9975 0.0781 7.2085 F 0 0 0 0 0 0 -1.8965 2.7984 1.8826 H 0 0 0 0 0 0 -2.6156 1.1845 1.7159 H 0 0 0 0 0 0 -2.4183 2.2169 0.3158 H 0 0 0 0 0 0 -0.6566 0.4790 0.2787 H 0 0 0 0 0 0 0.0481 2.0618 0.4416 H 0 0 0 0 0 0 4.3492 -1.2154 5.2542 H 0 0 0 0 0 0 1.1591 -0.6024 7.1439 H 0 0 0 0 0 0 2.7551 -1.3098 7.2696 H 0 0 0 0 0 0 0.7800 1.6842 7.8644 H 0 0 0 0 0 0 1.6557 3.7609 8.9017 H 0 0 0 0 0 0 4.1093 4.0944 9.1521 H 0 0 0 0 0 0 5.6905 2.3430 8.3563 H 0 0 0 0 0 0 3.2809 -0.6145 3.4576 N 0 3 0 0 0 0 3.9605 -0.8183 2.7330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017740 > 15.3356 > 8.63558e-05 > 1 > ZINC00017740-81 $$$$ ZINC00017740 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1404 0.7517 0.2091 C 0 0 0 0 0 0 -1.1399 1.7448 1.3836 C 0 0 0 0 0 0 -0.3606 1.2670 2.5970 C 0 0 0 0 0 0 -0.8755 1.3769 3.7953 N 0 0 0 0 0 0 1.2703 0.6468 1.3718 H 0 0 0 0 0 0 -0.1386 0.9250 4.9100 C 0 0 0 0 0 0 -0.5470 0.9840 6.0679 O 0 0 0 0 0 0 1.1997 0.3489 4.6123 C 0 0 0 0 0 0 1.6777 0.2618 3.3453 C 0 0 0 0 0 0 0.8906 0.7275 2.3015 N 0 0 0 0 0 0 2.9393 -0.3105 3.3182 N 0 0 0 0 0 0 3.1662 -0.5395 4.6152 C 0 0 0 0 0 0 2.1740 -0.1777 5.4560 N 0 0 0 0 0 0 2.1765 -0.3136 6.9031 C 0 0 0 0 0 0 2.8609 0.8712 7.5625 C 0 0 0 0 0 0 2.1023 1.9724 8.0144 C 0 0 0 0 0 0 2.7408 3.0714 8.6217 C 0 0 0 0 0 0 4.1401 3.0737 8.7813 C 0 0 0 0 0 0 4.9000 1.9759 8.3327 C 0 0 0 0 0 0 4.2629 0.8774 7.7251 C 0 0 0 0 0 0 5.0020 -0.1720 7.2930 F 0 0 0 0 0 0 -1.5166 -0.2240 0.5199 H 0 0 0 0 0 0 -0.1456 0.6128 -0.2136 H 0 0 0 0 0 0 -1.7852 1.1106 -0.5933 H 0 0 0 0 0 0 -0.7340 2.7042 1.0611 H 0 0 0 0 0 0 -2.1712 1.9399 1.6831 H 0 0 0 0 0 0 4.0869 -0.9843 4.9655 H 0 0 0 0 0 0 1.1582 -0.4287 7.2719 H 0 0 0 0 0 0 2.6995 -1.2339 7.1668 H 0 0 0 0 0 0 1.0284 1.9815 7.8958 H 0 0 0 0 0 0 2.1556 3.9134 8.9639 H 0 0 0 0 0 0 4.6305 3.9166 9.2462 H 0 0 0 0 0 0 5.9734 1.9729 8.4514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC00017740 > -22.7669 > 0.000108202 > 1 > ZINC00017740-82 $$$$ ZINC00017740 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.5990 0.6673 0.5743 C 0 0 0 0 0 0 -0.8467 1.8209 1.2472 C 0 0 0 0 0 0 -0.0397 1.3467 2.4391 C 0 0 0 0 0 0 -0.6841 1.3376 3.6087 N 0 0 0 0 0 0 -0.1926 0.3951 6.5432 H 0 0 0 0 0 0 -0.0348 0.8782 4.6863 C 0 0 0 0 0 0 -0.6788 0.8609 5.8868 O 0 0 0 0 0 0 1.2794 0.4204 4.5442 C 0 0 0 0 0 0 1.8477 0.4720 3.2410 C 0 0 0 0 0 0 1.1990 0.9248 2.1700 N 0 0 0 0 0 0 3.1447 -0.0121 3.2466 N 0 0 0 0 0 0 3.3140 -0.3182 4.5295 C 0 0 0 0 0 0 2.2757 -0.1055 5.3640 N 0 0 0 0 0 0 2.2628 -0.3563 6.7930 C 0 0 0 0 0 0 2.8913 0.8029 7.5447 C 0 0 0 0 0 0 2.1169 1.9288 7.9004 C 0 0 0 0 0 0 2.7073 3.0031 8.5946 C 0 0 0 0 0 0 4.0731 2.9579 8.9350 C 0 0 0 0 0 0 4.8497 1.8387 8.5773 C 0 0 0 0 0 0 4.2618 0.7650 7.8826 C 0 0 0 0 0 0 5.0189 -0.3009 7.5290 F 0 0 0 0 0 0 -2.2873 0.1942 1.2752 H 0 0 0 0 0 0 -0.9031 -0.0944 0.2219 H 0 0 0 0 0 0 -2.1752 1.0209 -0.2799 H 0 0 0 0 0 0 -0.1810 2.3014 0.5289 H 0 0 0 0 0 0 -1.5522 2.5871 1.5712 H 0 0 0 0 0 0 4.2546 -0.7166 4.8872 H 0 0 0 0 0 0 1.2438 -0.5281 7.1360 H 0 0 0 0 0 0 2.8106 -1.2787 6.9951 H 0 0 0 0 0 0 1.0703 1.9841 7.6402 H 0 0 0 0 0 0 2.1122 3.8649 8.8632 H 0 0 0 0 0 0 4.5264 3.7827 9.4658 H 0 0 0 0 0 0 5.8989 1.8020 8.8306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC00017740 > -72.5719 > 3.969e-05 > 1 > ZINC00017740-83 $$$$ ZINC00017740 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9465 1.9101 1.2507 C 0 0 0 0 0 0 -0.5505 1.3174 0.9693 C 0 0 0 0 0 0 0.2435 0.8392 2.1820 C 0 0 0 0 0 0 -0.4309 1.0110 3.4094 N 0 0 0 0 0 0 -1.3531 1.4195 3.4207 H 0 0 0 0 0 0 0.0937 0.6531 4.5966 C 0 0 0 0 0 0 -0.4870 0.7940 5.6666 O 0 0 0 0 0 0 1.4638 0.0581 4.4801 C 0 0 0 0 0 0 2.0424 -0.0689 3.2605 C 0 0 0 0 0 0 1.4370 0.3221 2.0577 N 0 0 0 0 0 0 3.4620 -0.8175 4.7810 C 0 0 0 0 0 0 2.3445 -0.4068 5.4204 N 0 0 0 0 0 0 2.2074 -0.4477 6.8841 C 0 0 0 0 0 0 2.7412 0.8267 7.5118 C 0 0 0 0 0 0 1.8480 1.8223 7.9617 C 0 0 0 0 0 0 2.3422 3.0023 8.5514 C 0 0 0 0 0 0 3.7306 3.1913 8.6944 C 0 0 0 0 0 0 4.6253 2.2002 8.2459 C 0 0 0 0 0 0 4.1324 1.0210 7.6561 C 0 0 0 0 0 0 4.9975 0.0781 7.2085 F 0 0 0 0 0 0 -1.8965 2.7984 1.8826 H 0 0 0 0 0 0 -2.6156 1.1845 1.7159 H 0 0 0 0 0 0 -2.4183 2.2169 0.3158 H 0 0 0 0 0 0 -0.6566 0.4790 0.2787 H 0 0 0 0 0 0 0.0481 2.0618 0.4416 H 0 0 0 0 0 0 4.3492 -1.2154 5.2542 H 0 0 0 0 0 0 1.1591 -0.6024 7.1439 H 0 0 0 0 0 0 2.7551 -1.3098 7.2696 H 0 0 0 0 0 0 0.7800 1.6842 7.8644 H 0 0 0 0 0 0 1.6557 3.7609 8.9017 H 0 0 0 0 0 0 4.1093 4.0944 9.1521 H 0 0 0 0 0 0 5.6905 2.3430 8.3563 H 0 0 0 0 0 0 3.2809 -0.6145 3.4576 N 0 3 0 0 0 0 3.9605 -0.8183 2.7330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017740 > 15.3356 > 8.63558e-05 > 1 > ZINC00017740-84 $$$$ ZINC00017740 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.6536 1.2625 0.0647 C 0 0 0 0 0 0 -1.2998 1.5713 1.4281 C 0 0 0 0 0 0 -0.5072 1.1135 2.6414 C 0 0 0 0 0 0 -0.8978 1.3318 3.8740 N 0 0 0 0 0 0 0.9428 0.2940 1.4500 H 0 0 0 0 0 0 -0.1810 0.9195 5.0078 C 0 0 0 0 0 0 -0.5441 1.1219 6.1635 O 0 0 0 0 0 0 1.1008 0.1856 4.7515 C 0 0 0 0 0 0 1.5032 -0.0369 3.4926 C 0 0 0 0 0 0 0.6943 0.4274 2.4205 N 0 0 0 0 0 0 3.0308 -0.8845 4.8178 C 0 0 0 0 0 0 2.0546 -0.3432 5.5847 N 0 0 0 0 0 0 2.1222 -0.3355 7.0548 C 0 0 0 0 0 0 2.8470 0.8998 7.5580 C 0 0 0 0 0 0 2.1186 1.9697 8.1208 C 0 0 0 0 0 0 2.7918 3.1128 8.5944 C 0 0 0 0 0 0 4.1954 3.1907 8.5099 C 0 0 0 0 0 0 4.9264 2.1249 7.9503 C 0 0 0 0 0 0 4.2546 0.9826 7.4759 C 0 0 0 0 0 0 4.9610 -0.0330 6.9216 F 0 0 0 0 0 0 -0.5312 0.1905 -0.0949 H 0 0 0 0 0 0 0.3168 1.7484 -0.0449 H 0 0 0 0 0 0 -1.2871 1.6329 -0.7426 H 0 0 0 0 0 0 -1.4655 2.6467 1.5120 H 0 0 0 0 0 0 -2.2893 1.1132 1.4705 H 0 0 0 0 0 0 3.9297 -1.3588 5.1875 H 0 0 0 0 0 0 1.1126 -0.3933 7.4638 H 0 0 0 0 0 0 2.6448 -1.2328 7.3921 H 0 0 0 0 0 0 1.0419 1.9199 8.2013 H 0 0 0 0 0 0 2.2320 3.9292 9.0302 H 0 0 0 0 0 0 4.7116 4.0660 8.8787 H 0 0 0 0 0 0 6.0034 2.1824 7.8873 H 0 0 0 0 0 0 2.6965 -0.7001 3.5209 N 0 3 0 0 0 0 3.2527 -0.9930 2.7264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 33 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00017740 > 22.3773 > 0.000113175 > 1 > ZINC00017740-85 $$$$ ZINC00018109 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.3034 -0.9300 0.1563 C 0 0 0 0 0 0 -0.0294 -0.1207 0.0416 C 0 0 0 0 0 0 1.2168 -0.7522 -0.1072 C 0 0 0 0 0 0 2.3676 0.0466 -0.2093 C 0 0 0 0 0 0 2.3351 1.3912 -0.1758 N 0 0 0 0 0 0 1.1369 2.0134 -0.0399 C 0 0 0 0 0 0 -0.0651 1.2826 0.0767 C 0 0 0 0 0 0 1.1224 3.5567 0.0212 C 0 0 2 0 0 0 0.5306 4.1356 -1.2664 C 0 0 0 0 0 0 1.4410 4.5881 -2.2381 C 0 0 0 0 0 0 0.9540 5.0833 -3.4580 C 0 0 0 0 0 0 -0.4383 5.1269 -3.6407 C 0 0 0 0 0 0 -1.2750 4.6804 -2.6009 C 0 0 0 0 0 0 -0.8095 4.1942 -1.4350 N 0 0 0 0 0 0 2.8228 4.5538 -1.9295 N 0 0 0 0 0 0 3.3193 4.4347 -0.6840 C 0 0 0 0 0 0 4.4793 4.7541 -0.4462 O 0 0 0 0 0 0 2.4344 4.1092 0.2836 N 0 0 0 0 0 0 2.5966 4.3767 1.6933 C 0 0 0 0 0 0 1.2371 3.9630 2.2590 C 0 0 0 0 0 0 0.3636 3.9448 1.1336 O 0 0 0 0 0 0 -1.7309 -1.0994 -0.8320 H 0 0 0 0 0 0 -1.1096 -1.8976 0.6195 H 0 0 0 0 0 0 -2.0410 -0.4062 0.7649 H 0 0 0 0 0 0 1.3005 -1.8283 -0.1421 H 0 0 0 0 0 0 3.3412 -0.4071 -0.3220 H 0 0 0 0 0 0 -0.9981 1.8188 0.1890 H 0 0 0 0 0 0 1.6231 5.4362 -4.2293 H 0 0 0 0 0 0 -0.8636 5.5057 -4.5578 H 0 0 0 0 0 0 -2.3489 4.7109 -2.7119 H 0 0 0 0 0 0 3.4885 4.8270 -2.6356 H 0 0 0 0 0 0 3.4205 3.8043 2.1217 H 0 0 0 0 0 0 2.7865 5.4401 1.8458 H 0 0 0 0 0 0 1.2915 2.9606 2.6873 H 0 0 0 0 0 0 0.8781 4.6418 3.0329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00018109 > 8_S_21_18_9_6 > -42.6338 > 8.75956e-05 > 1 > 8_S_21_18_9_6 > 8_S_21_18_9_6 > ZINC00018109-86 $$$$ ZINC00019210 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.8640 4.2062 0.0361 C 0 0 0 0 0 0 1.3982 4.2885 0.0388 N 0 0 0 0 0 0 0.6684 3.1527 0.0334 C 0 0 0 0 0 0 -0.6851 3.0864 0.0280 C 0 0 0 0 0 0 -1.4364 4.3716 0.0268 C 0 0 0 0 0 0 -2.6699 4.3970 0.0126 O 0 0 0 0 0 0 -0.6471 5.4949 0.0285 N 0 0 0 0 0 0 0.7364 5.4919 0.0013 C 0 0 0 0 0 0 1.3760 6.5438 -0.0654 O 0 0 0 0 0 0 -1.3358 6.8064 0.0327 C 0 0 0 0 0 0 -1.6076 7.3162 -1.3943 C 0 0 0 0 0 0 -2.3097 8.6588 -1.3851 C 0 0 0 0 0 0 -3.7187 8.7206 -1.3703 C 0 0 0 0 0 0 -4.3709 9.9689 -1.3557 C 0 0 0 0 0 0 -3.6168 11.1584 -1.3541 C 0 0 0 0 0 0 -2.2096 11.0992 -1.3652 C 0 0 0 0 0 0 -1.5565 9.8513 -1.3798 C 0 0 0 0 0 0 -1.1016 1.7522 0.0159 N 0 0 0 0 0 0 2.0985 1.5383 0.0147 H 0 0 0 0 0 0 0.0446 1.0701 0.0128 C 0 0 0 0 0 0 1.1378 1.8488 0.0201 N 0 0 0 0 0 0 3.2260 4.0058 -0.9727 H 0 0 0 0 0 0 3.3394 5.1267 0.3800 H 0 0 0 0 0 0 3.2204 3.4148 0.6955 H 0 0 0 0 0 0 -2.2767 6.7552 0.5845 H 0 0 0 0 0 0 -0.7567 7.5516 0.5817 H 0 0 0 0 0 0 -0.6737 7.4115 -1.9504 H 0 0 0 0 0 0 -2.2220 6.6018 -1.9445 H 0 0 0 0 0 0 -4.3030 7.8112 -1.3668 H 0 0 0 0 0 0 -5.4503 10.0130 -1.3442 H 0 0 0 0 0 0 -4.1175 12.1156 -1.3421 H 0 0 0 0 0 0 -1.6303 12.0111 -1.3611 H 0 0 0 0 0 0 -0.4764 9.8123 -1.3836 H 0 0 0 0 0 0 0.0856 -0.0101 0.0025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 20 21 1 0 0 0 M END > ZINC00019210 > 36.5834 > 6.45134e-05 > 1 > ZINC00019210-87 $$$$ ZINC00019210 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8831 4.2745 -0.0350 C 0 0 0 0 0 0 1.4156 4.2931 -0.0025 N 0 0 0 0 0 0 0.6858 3.0861 0.0421 C 0 0 0 0 0 0 -0.6539 3.0999 0.0631 C 0 0 0 0 0 0 -1.4025 4.3792 0.0399 C 0 0 0 0 0 0 -2.6319 4.3387 0.0413 O 0 0 0 0 0 0 -0.6238 5.4997 0.0146 N 0 0 0 0 0 0 0.7565 5.4966 -0.0268 C 0 0 0 0 0 0 1.4028 6.5398 -0.0914 O 0 0 0 0 0 0 -1.3194 6.8053 0.0147 C 0 0 0 0 0 0 -1.5794 7.3228 -1.4120 C 0 0 0 0 0 0 -2.2964 8.6563 -1.3968 C 0 0 0 0 0 0 -3.7061 8.7044 -1.4262 C 0 0 0 0 0 0 -4.3709 9.9459 -1.4054 C 0 0 0 0 0 0 -3.6294 11.1420 -1.3536 C 0 0 0 0 0 0 -2.2223 11.0966 -1.3214 C 0 0 0 0 0 0 -1.5562 9.8560 -1.3422 C 0 0 0 0 0 0 -1.1072 1.8160 0.1004 N 0 0 0 0 0 0 -2.0905 1.5551 0.1208 H 0 0 0 0 0 0 -0.0325 0.9965 0.1047 C 0 0 0 0 0 0 3.2508 4.7419 -0.9510 H 0 0 0 0 0 0 3.2920 4.8388 0.8060 H 0 0 0 0 0 0 3.3030 3.2708 0.0122 H 0 0 0 0 0 0 -2.2672 6.7489 0.5548 H 0 0 0 0 0 0 -0.7477 7.5509 0.5719 H 0 0 0 0 0 0 -0.6407 7.4388 -1.9565 H 0 0 0 0 0 0 -2.1796 6.6091 -1.9783 H 0 0 0 0 0 0 -4.2849 7.7928 -1.4635 H 0 0 0 0 0 0 -5.4506 9.9825 -1.4293 H 0 0 0 0 0 0 -4.1398 12.0944 -1.3382 H 0 0 0 0 0 0 -1.6542 12.0150 -1.2805 H 0 0 0 0 0 0 -0.4760 9.8316 -1.3142 H 0 0 0 0 0 0 -0.0567 -0.0833 0.1315 H 0 0 0 0 0 0 1.0779 1.7721 0.0683 N 0 3 0 0 0 0 2.0353 1.4328 0.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00019210 > 26.3928 > 7.42356e-05 > 1 > ZINC00019210-88 $$$$ ZINC00019457 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.1991 4.0303 1.2692 C 0 0 0 0 0 0 2.3450 4.2025 0.0007 C 0 0 0 0 0 0 1.1583 3.2333 0.0068 C 0 0 0 0 0 0 1.2065 1.8270 -0.0008 C 0 0 0 0 0 0 -0.0127 1.1128 0.0069 C 0 0 0 0 0 0 -1.2528 1.7964 0.0218 C 0 0 0 0 0 0 -1.2975 3.2081 0.0293 C 0 0 0 0 0 0 -0.0761 3.9032 0.0215 C 0 0 0 0 0 0 0.2132 5.3217 0.0260 C 0 0 0 0 0 0 1.5380 5.4947 0.0147 C 0 0 0 0 0 0 1.9590 6.8335 0.0174 N 0 0 0 0 0 0 3.2793 7.2575 0.0073 C 0 0 0 0 0 0 3.1936 8.6332 0.0149 C 0 0 0 0 0 0 1.8532 9.0352 0.0293 N 0 0 0 0 0 0 1.1504 7.9039 0.0302 C 0 0 0 0 0 0 -0.3507 7.6603 0.0428 C 0 0 0 0 0 0 -1.1692 8.5764 0.0549 O 0 0 0 0 0 0 -0.7284 6.3604 0.0399 N 0 0 0 0 0 0 -1.7096 6.1396 0.0478 H 0 0 0 0 0 0 3.1755 4.0432 -1.2851 C 0 0 0 0 0 0 3.6346 3.0321 1.3179 H 0 0 0 0 0 0 4.0196 4.7451 1.3097 H 0 0 0 0 0 0 2.5989 4.1691 2.1694 H 0 0 0 0 0 0 2.1524 1.3052 -0.0122 H 0 0 0 0 0 0 0.0018 0.0322 0.0013 H 0 0 0 0 0 0 -2.1740 1.2316 0.0274 H 0 0 0 0 0 0 -2.2423 3.7308 0.0407 H 0 0 0 0 0 0 4.1355 6.6020 -0.0038 H 0 0 0 0 0 0 3.9889 9.3652 0.0112 H 0 0 0 0 0 0 2.5587 4.1910 -2.1725 H 0 0 0 0 0 0 3.9951 4.7584 -1.3336 H 0 0 0 0 0 0 3.6099 3.0456 -1.3520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00019457 > 55.4849 > 0.00015526 > 1 > ZINC00019457-89 $$$$ ZINC00019457 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.1920 4.0229 1.2667 C 0 0 0 0 0 0 2.3348 4.1929 0.0007 C 0 0 0 0 0 0 1.1464 3.2301 0.0069 C 0 0 0 0 0 0 1.1899 1.8238 -0.0006 C 0 0 0 0 0 0 -0.0319 1.1147 0.0071 C 0 0 0 0 0 0 -1.2690 1.8029 0.0220 C 0 0 0 0 0 0 -1.3088 3.2147 0.0294 C 0 0 0 0 0 0 -0.0840 3.9052 0.0216 C 0 0 0 0 0 0 0.2140 5.3218 0.0259 C 0 0 0 0 0 0 1.5460 5.4960 0.0145 C 0 0 0 0 0 0 2.0669 6.8079 0.0162 N 0 0 0 0 0 0 3.3419 7.3211 0.0070 C 0 0 0 0 0 0 3.1954 8.6966 0.0152 C 0 0 0 0 0 0 1.1784 7.8126 0.0294 C 0 0 0 0 0 0 -0.3223 7.6356 0.0424 C 0 0 0 0 0 0 -1.0721 8.6050 0.0541 O 0 0 0 0 0 0 -0.7301 6.3540 0.0398 N 0 0 0 0 0 0 -1.7130 6.1313 0.0477 H 0 0 0 0 0 0 3.1684 4.0356 -1.2826 C 0 0 0 0 0 0 3.6265 3.0235 1.3139 H 0 0 0 0 0 0 4.0145 4.7352 1.3045 H 0 0 0 0 0 0 2.5954 4.1577 2.1701 H 0 0 0 0 0 0 2.1322 1.2945 -0.0119 H 0 0 0 0 0 0 -0.0223 0.0334 0.0016 H 0 0 0 0 0 0 -2.1913 1.2388 0.0277 H 0 0 0 0 0 0 -2.2563 3.7326 0.0408 H 0 0 0 0 0 0 4.2354 6.7050 -0.0043 H 0 0 0 0 0 0 3.9439 9.4814 0.0122 H 0 0 0 0 0 0 2.5553 4.1795 -2.1734 H 0 0 0 0 0 0 3.9902 4.7484 -1.3284 H 0 0 0 0 0 0 3.6019 3.0368 -1.3479 H 0 0 0 0 0 0 1.8419 8.9661 0.0290 N 0 3 0 0 0 0 1.3868 9.8736 0.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00019457 > 66.6763 > 0.000173376 > 1 > ZINC00019457-90 $$$$ ZINC00019457 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.1920 4.0229 1.2667 C 0 0 0 0 0 0 2.3348 4.1929 0.0007 C 0 0 0 0 0 0 1.1464 3.2301 0.0069 C 0 0 0 0 0 0 1.1899 1.8238 -0.0006 C 0 0 0 0 0 0 -0.0319 1.1147 0.0071 C 0 0 0 0 0 0 -1.2690 1.8029 0.0220 C 0 0 0 0 0 0 -1.3088 3.2147 0.0294 C 0 0 0 0 0 0 -0.0840 3.9052 0.0216 C 0 0 0 0 0 0 0.2140 5.3218 0.0259 C 0 0 0 0 0 0 1.5460 5.4960 0.0145 C 0 0 0 0 0 0 2.0669 6.8079 0.0162 N 0 0 0 0 0 0 3.3419 7.3211 0.0070 C 0 0 0 0 0 0 3.1954 8.6966 0.0152 C 0 0 0 0 0 0 1.1784 7.8126 0.0294 C 0 0 0 0 0 0 -0.3223 7.6356 0.0424 C 0 0 0 0 0 0 -1.0721 8.6050 0.0541 O 0 0 0 0 0 0 -0.7301 6.3540 0.0398 N 0 0 0 0 0 0 -1.7130 6.1313 0.0477 H 0 0 0 0 0 0 3.1684 4.0356 -1.2826 C 0 0 0 0 0 0 3.6265 3.0235 1.3139 H 0 0 0 0 0 0 4.0145 4.7352 1.3045 H 0 0 0 0 0 0 2.5954 4.1577 2.1701 H 0 0 0 0 0 0 2.1322 1.2945 -0.0119 H 0 0 0 0 0 0 -0.0223 0.0334 0.0016 H 0 0 0 0 0 0 -2.1913 1.2388 0.0277 H 0 0 0 0 0 0 -2.2563 3.7326 0.0408 H 0 0 0 0 0 0 4.2354 6.7050 -0.0043 H 0 0 0 0 0 0 3.9439 9.4814 0.0122 H 0 0 0 0 0 0 2.5553 4.1795 -2.1734 H 0 0 0 0 0 0 3.9902 4.7484 -1.3284 H 0 0 0 0 0 0 3.6019 3.0368 -1.3479 H 0 0 0 0 0 0 1.8419 8.9661 0.0290 N 0 3 0 0 0 0 1.3868 9.8736 0.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00019457 > 66.6763 > 0.000173376 > 1 > ZINC00019457-91 $$$$ ZINC00019458 3D Structure written by MMmdl. 30 34 0 0 1 0 999 V2000 -7.1222 1.8913 0.0751 C 0 0 0 0 0 0 -7.0271 0.4790 0.0671 C 0 0 0 0 0 0 -5.7671 -0.1602 0.0527 C 0 0 0 0 0 0 -4.6067 0.6365 0.0463 C 0 0 0 0 0 0 -4.7136 2.0368 0.0543 C 0 0 0 0 0 0 -5.9579 2.6901 0.0687 C 0 0 0 0 0 0 -3.3626 2.5634 0.0449 C 0 0 0 0 0 0 -2.4908 1.5498 0.0320 C 0 0 0 0 0 0 -1.1369 1.9279 0.0218 N 0 0 0 0 0 0 -0.0524 1.0620 0.0078 C 0 0 0 0 0 0 1.0477 1.8923 0.0021 C 0 0 0 0 0 0 0.6436 3.2311 0.0125 N 0 0 0 0 0 0 -0.6874 3.1931 0.0242 C 0 0 0 0 0 0 -1.7136 4.3151 0.0390 C 0 0 0 0 0 0 -1.3957 5.5018 0.0421 O 0 0 0 0 0 0 -3.0077 3.9194 0.0486 N 0 0 0 0 0 0 -3.7291 4.6202 0.0586 H 0 0 0 0 0 0 -3.1568 0.2125 0.0312 C 0 0 0 0 0 0 -2.6681 -1.0025 0.7809 C 0 0 0 0 0 0 -2.6817 -0.9948 -0.7392 C 0 0 0 0 0 0 -8.0949 2.3618 0.0861 H 0 0 0 0 0 0 -7.9284 -0.1174 0.0722 H 0 0 0 0 0 0 -5.6978 -1.2383 0.0466 H 0 0 0 0 0 0 -6.0277 3.7676 0.0748 H 0 0 0 0 0 0 -0.1165 -0.0137 0.0029 H 0 0 0 0 0 0 2.0969 1.6328 -0.0085 H 0 0 0 0 0 0 -1.7034 -0.9487 1.2789 H 0 0 0 0 0 0 -3.4113 -1.6181 1.2835 H 0 0 0 0 0 0 -3.4338 -1.6054 -1.2346 H 0 0 0 0 0 0 -1.7260 -0.9359 -1.2538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00019458 > 65.9456 > 0.000119344 > 1 > ZINC00019458-92 $$$$ ZINC00019458 3D Structure written by MMmdl. 31 35 0 0 1 0 999 V2000 -7.1262 1.9068 0.0752 C 0 0 0 0 0 0 -7.0354 0.4946 0.0673 C 0 0 0 0 0 0 -5.7777 -0.1484 0.0528 C 0 0 0 0 0 0 -4.6155 0.6453 0.0464 C 0 0 0 0 0 0 -4.7171 2.0450 0.0544 C 0 0 0 0 0 0 -5.9600 2.7026 0.0688 C 0 0 0 0 0 0 -3.3633 2.5642 0.0450 C 0 0 0 0 0 0 -2.4868 1.5453 0.0320 C 0 0 0 0 0 0 -1.1011 1.8239 0.0210 N 0 0 0 0 0 0 0.0303 1.0418 0.0069 C 0 0 0 0 0 0 1.0986 1.9205 0.0018 C 0 0 0 0 0 0 -0.7487 3.1187 0.0244 C 0 0 0 0 0 0 -1.7183 4.2780 0.0389 C 0 0 0 0 0 0 -1.3170 5.4359 0.0411 O 0 0 0 0 0 0 -3.0141 3.9187 0.0486 N 0 0 0 0 0 0 -3.7375 4.6204 0.0586 H 0 0 0 0 0 0 -3.1696 0.2176 0.0314 C 0 0 0 0 0 0 -2.6793 -0.9970 0.7804 C 0 0 0 0 0 0 -2.6929 -0.9894 -0.7385 C 0 0 0 0 0 0 -8.0994 2.3778 0.0863 H 0 0 0 0 0 0 -7.9393 -0.0989 0.0723 H 0 0 0 0 0 0 -5.7156 -1.2275 0.0468 H 0 0 0 0 0 0 -6.0362 3.7798 0.0749 H 0 0 0 0 0 0 0.0135 -0.0432 0.0016 H 0 0 0 0 0 0 2.1656 1.7269 -0.0087 H 0 0 0 0 0 0 -1.7137 -0.9461 1.2767 H 0 0 0 0 0 0 -3.4218 -1.6164 1.2809 H 0 0 0 0 0 0 -3.4442 -1.6037 -1.2319 H 0 0 0 0 0 0 -1.7363 -0.9333 -1.2514 H 0 0 0 0 0 0 0.5795 3.1987 0.0129 N 0 3 0 0 0 0 1.0873 4.0780 0.0128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 30 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00019458 > 77.9377 > 0.000120993 > 1 > ZINC00019458-93 $$$$ ZINC00019458 3D Structure written by MMmdl. 31 35 0 0 1 0 999 V2000 -7.1262 1.9068 0.0752 C 0 0 0 0 0 0 -7.0354 0.4946 0.0673 C 0 0 0 0 0 0 -5.7777 -0.1484 0.0528 C 0 0 0 0 0 0 -4.6155 0.6453 0.0464 C 0 0 0 0 0 0 -4.7171 2.0450 0.0544 C 0 0 0 0 0 0 -5.9600 2.7026 0.0688 C 0 0 0 0 0 0 -3.3633 2.5642 0.0450 C 0 0 0 0 0 0 -2.4868 1.5453 0.0320 C 0 0 0 0 0 0 -1.1011 1.8239 0.0210 N 0 0 0 0 0 0 0.0303 1.0418 0.0069 C 0 0 0 0 0 0 1.0986 1.9205 0.0018 C 0 0 0 0 0 0 -0.7487 3.1187 0.0244 C 0 0 0 0 0 0 -1.7183 4.2780 0.0389 C 0 0 0 0 0 0 -1.3170 5.4359 0.0411 O 0 0 0 0 0 0 -3.0141 3.9187 0.0486 N 0 0 0 0 0 0 -3.7375 4.6204 0.0586 H 0 0 0 0 0 0 -3.1696 0.2176 0.0314 C 0 0 0 0 0 0 -2.6793 -0.9970 0.7804 C 0 0 0 0 0 0 -2.6929 -0.9894 -0.7385 C 0 0 0 0 0 0 -8.0994 2.3778 0.0863 H 0 0 0 0 0 0 -7.9393 -0.0989 0.0723 H 0 0 0 0 0 0 -5.7156 -1.2275 0.0468 H 0 0 0 0 0 0 -6.0362 3.7798 0.0749 H 0 0 0 0 0 0 0.0135 -0.0432 0.0016 H 0 0 0 0 0 0 2.1656 1.7269 -0.0087 H 0 0 0 0 0 0 -1.7137 -0.9461 1.2767 H 0 0 0 0 0 0 -3.4218 -1.6164 1.2809 H 0 0 0 0 0 0 -3.4442 -1.6037 -1.2319 H 0 0 0 0 0 0 -1.7363 -0.9333 -1.2514 H 0 0 0 0 0 0 0.5795 3.1987 0.0129 N 0 3 0 0 0 0 1.0873 4.0780 0.0128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 30 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00019458 > 77.9377 > 0.000120993 > 1 > ZINC00019458-94 $$$$ ZINC00019459 3D Structure written by MMmdl. 36 40 0 0 1 0 999 V2000 1.1707 5.8946 0.0132 C 0 0 0 0 0 0 -0.2356 6.0574 -0.0068 C 0 0 0 0 0 0 -1.0934 4.9347 -0.0018 C 0 0 0 0 0 0 -0.5174 3.6506 0.0225 C 0 0 0 0 0 0 0.8791 3.4991 0.0418 C 0 0 0 0 0 0 1.7462 4.6050 0.0378 C 0 0 0 0 0 0 1.1509 2.0774 0.0609 C 0 0 0 0 0 0 -0.0084 1.4141 0.0597 C 0 0 0 0 0 0 0.1107 0.0174 0.0072 N 0 0 0 0 0 0 -0.9520 -0.8720 -0.0185 C 0 0 0 0 0 0 -0.3538 -2.1128 -0.0672 C 0 0 0 0 0 0 1.0396 -1.9788 -0.0723 N 0 0 0 0 0 0 1.2636 -0.6666 -0.0269 C 0 0 0 0 0 0 2.5602 0.1282 -0.0133 C 0 0 0 0 0 0 3.6650 -0.4085 -0.0405 O 0 0 0 0 0 0 2.4163 1.4739 0.0265 N 0 0 0 0 0 0 3.2404 2.0505 0.0270 H 0 0 0 0 0 0 -1.2475 2.3004 0.0404 C 0 0 0 0 0 0 -2.1484 2.1408 1.2790 C 0 0 0 0 0 0 -3.5696 2.3944 0.7747 C 0 0 0 0 0 0 -3.5721 1.8487 -0.6537 C 0 0 0 0 0 0 -2.1569 2.1005 -1.1928 C 0 0 0 0 0 0 1.8095 6.7661 0.0092 H 0 0 0 0 0 0 -0.6584 7.0518 -0.0259 H 0 0 0 0 0 0 -2.1660 5.0606 -0.0175 H 0 0 0 0 0 0 2.8186 4.4791 0.0525 H 0 0 0 0 0 0 -1.9908 -0.5817 -0.0004 H 0 0 0 0 0 0 -0.8142 -3.0903 -0.0991 H 0 0 0 0 0 0 -2.0923 1.1205 1.6588 H 0 0 0 0 0 0 -1.8650 2.7982 2.1023 H 0 0 0 0 0 0 -3.7712 3.4661 0.7610 H 0 0 0 0 0 0 -4.3275 1.9263 1.4041 H 0 0 0 0 0 0 -4.3405 2.3130 -1.2732 H 0 0 0 0 0 0 -3.7767 0.7779 -0.6359 H 0 0 0 0 0 0 -2.1556 2.9940 -1.8186 H 0 0 0 0 0 0 -1.8252 1.2795 -1.8299 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00019459 > 78.7335 > 0.000101667 > 1 > ZINC00019459-95 $$$$ ZINC00019459 3D Structure written by MMmdl. 37 41 0 0 1 0 999 V2000 1.1930 5.8942 0.0169 C 0 0 0 0 0 0 -0.2122 6.0651 0.0104 C 0 0 0 0 0 0 -1.0762 4.9476 0.0125 C 0 0 0 0 0 0 -0.5065 3.6606 0.0199 C 0 0 0 0 0 0 0.8879 3.5002 0.0270 C 0 0 0 0 0 0 1.7619 4.6017 0.0256 C 0 0 0 0 0 0 1.1482 2.0764 0.0343 C 0 0 0 0 0 0 -0.0184 1.4114 0.0349 C 0 0 0 0 0 0 -0.0033 0.0005 0.0071 N 0 0 0 0 0 0 -0.9914 -0.9537 -0.0085 C 0 0 0 0 0 0 -0.3380 -2.1727 -0.0355 C 0 0 0 0 0 0 1.1981 -0.5943 -0.0106 C 0 0 0 0 0 0 2.5205 0.1371 -0.0064 C 0 0 0 0 0 0 3.5812 -0.4762 -0.0238 O 0 0 0 0 0 0 2.4128 1.4778 0.0148 N 0 0 0 0 0 0 3.2384 2.0557 0.0144 H 0 0 0 0 0 0 -1.2439 2.3175 0.0301 C 0 0 0 0 0 0 -2.1426 2.1492 1.2699 C 0 0 0 0 0 0 -3.5680 2.3809 0.7671 C 0 0 0 0 0 0 -3.5647 1.8397 -0.6623 C 0 0 0 0 0 0 -2.1576 2.1291 -1.2019 C 0 0 0 0 0 0 1.8346 6.7644 0.0156 H 0 0 0 0 0 0 -0.6291 7.0628 0.0041 H 0 0 0 0 0 0 -2.1482 5.0831 0.0076 H 0 0 0 0 0 0 2.8348 4.4793 0.0310 H 0 0 0 0 0 0 -2.0502 -0.7143 0.0012 H 0 0 0 0 0 0 -0.7363 -3.1813 -0.0540 H 0 0 0 0 0 0 -2.0735 1.1340 1.6598 H 0 0 0 0 0 0 -1.8720 2.8187 2.0883 H 0 0 0 0 0 0 -3.7846 3.4503 0.7542 H 0 0 0 0 0 0 -4.3210 1.9052 1.3971 H 0 0 0 0 0 0 -4.3442 2.2952 -1.2755 H 0 0 0 0 0 0 -3.7526 0.7663 -0.6516 H 0 0 0 0 0 0 -2.1841 3.0431 -1.7978 H 0 0 0 0 0 0 -1.8144 1.3394 -1.8711 H 0 0 0 0 0 0 1.0178 -1.9127 -0.0363 N 0 3 0 0 0 0 1.7811 -2.5820 -0.0540 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 24 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00019459 > 91.2783 > 0.000128846 > 1 > ZINC00019459-96 $$$$ ZINC00019459 3D Structure written by MMmdl. 37 41 0 0 1 0 999 V2000 1.1930 5.8942 0.0169 C 0 0 0 0 0 0 -0.2122 6.0651 0.0104 C 0 0 0 0 0 0 -1.0762 4.9476 0.0125 C 0 0 0 0 0 0 -0.5065 3.6606 0.0199 C 0 0 0 0 0 0 0.8879 3.5002 0.0270 C 0 0 0 0 0 0 1.7619 4.6017 0.0256 C 0 0 0 0 0 0 1.1482 2.0764 0.0343 C 0 0 0 0 0 0 -0.0184 1.4114 0.0349 C 0 0 0 0 0 0 -0.0033 0.0005 0.0071 N 0 0 0 0 0 0 -0.9914 -0.9537 -0.0085 C 0 0 0 0 0 0 -0.3380 -2.1727 -0.0355 C 0 0 0 0 0 0 1.1981 -0.5943 -0.0106 C 0 0 0 0 0 0 2.5205 0.1371 -0.0064 C 0 0 0 0 0 0 3.5812 -0.4762 -0.0238 O 0 0 0 0 0 0 2.4128 1.4778 0.0148 N 0 0 0 0 0 0 3.2384 2.0557 0.0144 H 0 0 0 0 0 0 -1.2439 2.3175 0.0301 C 0 0 0 0 0 0 -2.1426 2.1492 1.2699 C 0 0 0 0 0 0 -3.5680 2.3809 0.7671 C 0 0 0 0 0 0 -3.5647 1.8397 -0.6623 C 0 0 0 0 0 0 -2.1576 2.1291 -1.2019 C 0 0 0 0 0 0 1.8346 6.7644 0.0156 H 0 0 0 0 0 0 -0.6291 7.0628 0.0041 H 0 0 0 0 0 0 -2.1482 5.0831 0.0076 H 0 0 0 0 0 0 2.8348 4.4793 0.0310 H 0 0 0 0 0 0 -2.0502 -0.7143 0.0012 H 0 0 0 0 0 0 -0.7363 -3.1813 -0.0540 H 0 0 0 0 0 0 -2.0735 1.1340 1.6598 H 0 0 0 0 0 0 -1.8720 2.8187 2.0883 H 0 0 0 0 0 0 -3.7846 3.4503 0.7542 H 0 0 0 0 0 0 -4.3210 1.9052 1.3971 H 0 0 0 0 0 0 -4.3442 2.2952 -1.2755 H 0 0 0 0 0 0 -3.7526 0.7663 -0.6516 H 0 0 0 0 0 0 -2.1841 3.0431 -1.7978 H 0 0 0 0 0 0 -1.8144 1.3394 -1.8711 H 0 0 0 0 0 0 1.0178 -1.9127 -0.0363 N 0 3 0 0 0 0 1.7811 -2.5820 -0.0540 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 24 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00019459 > 91.2783 > 0.000128846 > 1 > ZINC00019459-97 $$$$ ZINC00020584 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.9862 4.9107 -0.7748 C 0 0 0 0 0 0 0.4940 3.6760 -0.0928 C 0 0 0 0 0 0 1.0905 2.4577 0.1754 C 0 0 0 0 0 0 0.2027 1.6204 0.8541 N 0 0 0 0 0 0 -0.9101 2.3345 0.9429 C 0 0 0 0 0 0 -0.7952 3.5527 0.4056 N 0 0 0 0 0 0 -1.5278 4.2460 0.3724 H 0 0 0 0 0 0 2.4425 2.1446 -0.1168 N 0 0 0 0 0 0 3.5208 3.0753 0.1679 C 0 0 0 0 0 0 4.7520 2.1790 0.1278 C 0 0 2 0 0 0 5.1106 1.9904 1.1414 H 0 0 0 0 0 0 5.9044 2.6801 -0.7530 C 0 0 0 0 0 0 6.9289 1.6941 -0.8214 O 0 0 0 0 0 0 6.5185 0.4072 -1.1023 C 0 0 0 0 0 0 7.4885 -0.5046 -1.5615 C 0 0 0 0 0 0 7.1363 -1.8340 -1.8588 C 0 0 0 0 0 0 5.8075 -2.2619 -1.6862 C 0 0 0 0 0 0 4.8316 -1.3631 -1.2154 C 0 0 0 0 0 0 5.1744 -0.0201 -0.9224 C 0 0 0 0 0 0 4.2433 0.9323 -0.4088 N 0 0 0 0 0 0 2.9012 0.9514 -0.5425 C 0 0 0 0 0 0 2.2154 0.0491 -1.0231 O 0 0 0 0 0 0 1.5187 4.6577 -1.6921 H 0 0 0 0 0 0 0.1630 5.5730 -1.0432 H 0 0 0 0 0 0 1.6669 5.4650 -0.1284 H 0 0 0 0 0 0 -1.8129 1.9685 1.4107 H 0 0 0 0 0 0 3.5620 3.8477 -0.5999 H 0 0 0 0 0 0 3.3907 3.5503 1.1413 H 0 0 0 0 0 0 6.3239 3.6004 -0.3461 H 0 0 0 0 0 0 5.5572 2.9047 -1.7631 H 0 0 0 0 0 0 8.5095 -0.1769 -1.6891 H 0 0 0 0 0 0 7.8863 -2.5255 -2.2147 H 0 0 0 0 0 0 5.5343 -3.2837 -1.9071 H 0 0 0 0 0 0 3.8264 -1.7315 -1.0733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00020584 > 10_R_20_12_9_11 > 55.4165 > 8.3942e-05 > 1 > 10_R_20_12_9_11 > 10_R_20_12_9_11 > ZINC00020584-98 $$$$ ZINC00021123 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.9865 7.5818 -1.2732 C 0 0 0 0 0 0 2.1705 6.2578 -0.8256 C 0 0 0 0 0 0 1.1243 5.6195 -0.1244 C 0 0 0 0 0 0 0.8793 4.3359 0.4750 C 0 0 0 0 0 0 -0.3644 4.3796 1.0578 C 0 0 0 0 0 0 -0.9206 5.6229 0.7905 N 0 0 0 0 0 0 -1.8270 5.9362 1.1005 H 0 0 0 0 0 0 -0.0406 6.4067 0.0772 C 0 0 0 0 0 0 -0.2633 7.6813 -0.3358 N 0 0 0 0 0 0 0.7681 8.2379 -1.0061 C 0 0 0 0 0 0 1.9063 3.2526 0.4859 C 0 0 0 0 0 0 3.0740 3.5400 0.7440 O 0 0 0 0 0 0 1.4945 2.0020 0.1485 N 0 0 0 0 0 0 0.1927 1.6914 -0.4707 C 0 0 0 0 0 0 0.2855 0.2335 -0.9740 C 0 0 0 0 0 0 1.6119 -0.2200 -0.4416 C 0 0 0 0 0 0 2.2827 0.8218 0.1905 C 0 0 0 0 0 0 3.5507 0.6021 0.7721 C 0 0 0 0 0 0 4.1205 -0.6870 0.6871 C 0 0 0 0 0 0 3.4334 -1.7376 0.0354 C 0 0 0 0 0 0 2.1630 -1.5096 -0.5362 C 0 0 0 0 0 0 3.9889 -2.9539 -0.0376 N 0 0 0 0 0 0 2.7718 8.0943 -1.8109 H 0 0 0 0 0 0 3.0974 5.7328 -1.0077 H 0 0 0 0 0 0 -0.8892 3.6366 1.6431 H 0 0 0 0 0 0 0.6166 9.2537 -1.3427 H 0 0 0 0 0 0 -0.0398 2.3769 -1.2873 H 0 0 0 0 0 0 -0.5955 1.7662 0.2772 H 0 0 0 0 0 0 -0.5245 -0.3881 -0.5909 H 0 0 0 0 0 0 0.2866 0.1822 -2.0634 H 0 0 0 0 0 0 4.0896 1.3880 1.2799 H 0 0 0 0 0 0 5.0900 -0.8588 1.1308 H 0 0 0 0 0 0 1.6203 -2.2998 -1.0336 H 0 0 0 0 0 0 3.5855 -3.6714 -0.6217 H 0 0 0 0 0 0 4.9494 -3.0968 0.2382 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00021123 > 8.61231 > 0.000102095 > 1 > ZINC00021123-99 $$$$ ZINC00022326 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.0936 5.7444 -1.3356 C 0 0 0 0 0 0 2.2053 4.2419 -1.0074 C 0 0 0 0 0 0 1.1067 3.6600 -0.0758 C 0 0 1 0 0 0 1.1304 4.2675 1.3308 C 0 0 0 0 0 0 2.1297 4.2722 2.0543 O 0 0 0 0 0 0 -0.0661 4.8154 1.5936 N 0 0 0 0 0 0 -0.8718 4.7160 0.5194 C 0 0 0 0 0 0 -2.0307 5.1092 0.4162 O 0 0 0 0 0 0 -0.2070 4.1236 -0.4739 N 0 0 0 0 0 0 -0.4253 5.4256 2.8373 C 0 0 0 0 0 0 -0.1546 4.7915 4.0711 C 0 0 0 0 0 0 -0.5205 5.4325 5.2669 C 0 0 0 0 0 0 -1.1310 6.6309 5.3030 N 0 0 0 0 0 0 -1.3957 7.2396 4.1329 C 0 0 0 0 0 0 -1.0621 6.6865 2.8848 C 0 0 0 0 0 0 1.1994 2.1253 0.0173 C 0 0 0 0 0 0 0.1197 1.2874 -0.3611 C 0 0 0 0 0 0 0.2328 -0.1138 -0.2754 C 0 0 0 0 0 0 1.4254 -0.7001 0.1855 C 0 0 0 0 0 0 2.5063 0.1176 0.5605 C 0 0 0 0 0 0 2.3938 1.5182 0.4744 C 0 0 0 0 0 0 1.1681 5.9794 -1.8618 H 0 0 0 0 0 0 2.1360 6.3581 -0.4352 H 0 0 0 0 0 0 2.9175 6.0565 -1.9780 H 0 0 0 0 0 0 3.1879 4.0564 -0.5710 H 0 0 0 0 0 0 2.1953 3.6882 -1.9471 H 0 0 0 0 0 0 -0.6090 3.9447 -1.3787 H 0 0 0 0 0 0 0.3378 3.8306 4.1143 H 0 0 0 0 0 0 -0.3181 4.9681 6.2208 H 0 0 0 0 0 0 -1.8875 8.1993 4.1920 H 0 0 0 0 0 0 -1.3078 7.2284 1.9831 H 0 0 0 0 0 0 -0.8125 1.6968 -0.7204 H 0 0 0 0 0 0 -0.5982 -0.7414 -0.5640 H 0 0 0 0 0 0 1.5108 -1.7752 0.2521 H 0 0 0 0 0 0 3.4234 -0.3291 0.9172 H 0 0 0 0 0 0 3.2350 2.1272 0.7753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00022326 > 3_R_9_4_16_2 > 8.93928 > 8.75027e-05 > 1 > 3_R_9_4_16_2 > 3_R_9_4_16_2 > ZINC00022326-100 $$$$ ZINC00022515 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.4632 5.3627 -0.2213 C 0 0 0 0 0 0 2.3363 3.8539 -0.1328 C 0 0 0 0 0 0 1.1236 3.2161 0.2189 C 0 0 0 0 0 0 -0.0591 3.9433 0.5173 C 0 0 0 0 0 0 -1.2027 3.2112 0.8659 C 0 0 0 0 0 0 -1.1964 1.8329 0.9245 C 0 0 0 0 0 0 -0.0472 1.0845 0.6347 C 0 0 0 0 0 0 1.1306 1.7903 0.2689 C 0 0 0 0 0 0 2.3483 1.1336 -0.0470 C 0 0 0 0 0 0 3.4675 1.8280 -0.3656 N 0 0 0 0 0 0 3.4641 3.1633 -0.4089 N 0 0 0 0 0 0 2.5143 -0.3328 -0.0648 C 0 0 0 0 0 0 3.4283 -0.9616 0.8089 C 0 0 0 0 0 0 3.5897 -2.3608 0.8032 C 0 0 0 0 0 0 2.8387 -3.1514 -0.0869 C 0 0 0 0 0 0 1.9300 -2.5382 -0.9699 C 0 0 0 0 0 0 1.7741 -1.1384 -0.9589 C 0 0 0 0 0 0 2.9894 -4.4815 -0.0951 N 0 0 0 0 0 0 -2.4234 1.3878 1.2906 O 0 0 0 0 0 0 -3.2128 2.5370 1.4641 C 0 0 0 0 0 0 -2.4340 3.6748 1.1927 O 0 0 0 0 0 0 2.2407 5.8186 0.7432 H 0 0 0 0 0 0 3.4732 5.6585 -0.5079 H 0 0 0 0 0 0 1.7734 5.7578 -0.9666 H 0 0 0 0 0 0 -0.0995 5.0199 0.4875 H 0 0 0 0 0 0 -0.0718 0.0080 0.7014 H 0 0 0 0 0 0 4.0132 -0.3584 1.4882 H 0 0 0 0 0 0 4.2942 -2.8139 1.4851 H 0 0 0 0 0 0 1.3488 -3.1303 -1.6615 H 0 0 0 0 0 0 1.0806 -0.6756 -1.6456 H 0 0 0 0 0 0 2.5977 -5.0337 -0.8439 H 0 0 0 0 0 0 3.7572 -4.9075 0.4035 H 0 0 0 0 0 0 -3.5768 2.5789 2.4914 H 0 0 0 0 0 0 -4.0629 2.5035 0.7815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00022515 > 31.9096 > 0.00015082 > 1 > ZINC00022515-101 $$$$ ZINC00022649 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8397 1.3479 2.2425 C 0 0 0 0 0 0 -0.3406 1.6405 1.3033 C 0 0 2 0 0 0 -1.2431 1.2462 1.7744 H 0 0 0 0 0 0 -0.1874 0.9129 -0.0510 C 0 0 0 0 0 0 -1.1727 1.4375 -1.0390 C 0 0 0 0 0 0 -1.8884 2.6027 -0.9902 C 0 0 0 0 0 0 -2.7382 2.6442 -2.1398 C 0 0 0 0 0 0 -2.4880 1.5122 -2.8762 C 0 0 0 0 0 0 -1.5292 0.7845 -2.2001 N 0 0 0 0 0 0 -1.1681 -0.1132 -2.4970 H 0 0 0 0 0 0 -3.7575 3.6347 -2.5478 C 0 0 0 0 0 0 -4.6007 4.0376 -1.7518 O 0 0 0 0 0 0 -3.6725 4.0247 -3.8303 N 0 0 0 0 0 0 -4.4739 4.9416 -4.5644 C 0 0 0 0 0 0 -4.3499 4.9226 -5.9709 C 0 0 0 0 0 0 -5.0990 5.8088 -6.7691 C 0 0 0 0 0 0 -5.9761 6.7298 -6.1669 C 0 0 0 0 0 0 -6.0991 6.7650 -4.7654 C 0 0 0 0 0 0 -5.3509 5.8793 -3.9657 C 0 0 0 0 0 0 -1.6794 3.5392 0.1419 C 0 0 0 0 0 0 -2.2855 4.5995 0.2665 O 0 0 0 0 0 0 -0.5687 3.1669 1.1387 C 0 0 0 0 0 0 1.7772 1.7288 1.8357 H 0 0 0 0 0 0 0.6894 1.8114 3.2182 H 0 0 0 0 0 0 0.9579 0.2760 2.4045 H 0 0 0 0 0 0 -0.3132 -0.1624 0.0825 H 0 0 0 0 0 0 0.8192 1.0651 -0.4431 H 0 0 0 0 0 0 -2.9237 1.1486 -3.7966 H 0 0 0 0 0 0 -2.9315 3.5733 -4.3384 H 0 0 0 0 0 0 -3.6820 4.2240 -6.4530 H 0 0 0 0 0 0 -5.0004 5.7828 -7.8445 H 0 0 0 0 0 0 -6.5514 7.4110 -6.7773 H 0 0 0 0 0 0 -6.7662 7.4744 -4.2977 H 0 0 0 0 0 0 -5.4623 5.9464 -2.8937 H 0 0 0 0 0 0 0.3477 3.6431 0.7918 H 0 0 0 0 0 0 -0.8107 3.6160 2.1017 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 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 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 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 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 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00022649 > 2_R_22_4_1_3 > 27.3051 > 5.19428e-05 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC00022649-102 $$$$ ZINC00022657 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.4152 3.4010 0.8373 C 0 0 0 0 0 0 1.1434 1.9618 0.4630 C 0 0 0 0 0 0 0.5849 1.1661 1.2901 N 0 0 0 0 0 0 0.1851 -0.1708 0.8673 N 0 0 0 0 0 0 1.0115 -1.0373 0.3930 C 0 0 0 0 0 0 2.4200 -0.7240 -0.0096 C 0 0 0 0 0 0 3.4512 -1.6566 0.2451 C 0 0 0 0 0 0 4.7752 -1.4295 -0.1767 C 0 0 0 0 0 0 5.0755 -0.2333 -0.8710 C 0 0 0 0 0 0 4.0662 0.7143 -1.1212 C 0 0 0 0 0 0 2.7443 0.4780 -0.6897 C 0 0 0 0 0 0 1.6767 1.5404 -0.8938 C 0 0 0 0 0 0 5.6981 -2.4091 0.1167 O 0 0 0 0 0 0 7.0477 -2.1973 -0.2701 C 0 0 0 0 0 0 0.4850 -2.4138 0.1718 C 0 0 0 0 0 0 0.8645 -3.1546 -0.9714 C 0 0 0 0 0 0 0.3604 -4.4535 -1.1792 C 0 0 0 0 0 0 -0.5336 -5.0205 -0.2505 C 0 0 0 0 0 0 -0.9243 -4.2864 0.8859 C 0 0 0 0 0 0 -0.4197 -2.9879 1.0944 C 0 0 0 0 0 0 -1.0127 -6.2547 -0.4487 N 0 0 0 0 0 0 1.0122 3.6233 1.8260 H 0 0 0 0 0 0 2.4886 3.5886 0.8544 H 0 0 0 0 0 0 0.9487 4.0735 0.1180 H 0 0 0 0 0 0 3.2258 -2.5750 0.7684 H 0 0 0 0 0 0 6.0750 -0.0144 -1.2141 H 0 0 0 0 0 0 4.3185 1.6308 -1.6344 H 0 0 0 0 0 0 2.0859 2.4013 -1.4227 H 0 0 0 0 0 0 0.8632 1.1511 -1.5072 H 0 0 0 0 0 0 7.1427 -2.1090 -1.3532 H 0 0 0 0 0 0 7.4635 -1.3073 0.2041 H 0 0 0 0 0 0 7.6498 -3.0496 0.0446 H 0 0 0 0 0 0 1.5438 -2.7317 -1.6971 H 0 0 0 0 0 0 0.6662 -5.0050 -2.0560 H 0 0 0 0 0 0 -1.6112 -4.7066 1.6058 H 0 0 0 0 0 0 -0.7281 -2.4310 1.9681 H 0 0 0 0 0 0 -1.7232 -6.6434 0.1543 H 0 0 0 0 0 0 -0.8212 -6.7637 -1.2991 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 12 1 0 0 0 2 3 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 11 2 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 8 13 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 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 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 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 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 M END > ZINC00022657 > 38.7569 > 6.15359e-05 > 1 > ZINC00022657-103 $$$$ ZINC00023509 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1396 1.2855 -2.3319 C 0 0 0 0 0 0 0.0194 1.9181 -0.9609 C 0 0 0 0 0 0 -0.0816 1.1054 0.1874 C 0 0 0 0 0 0 -0.2019 1.6943 1.4613 C 0 0 0 0 0 0 -0.2197 3.0965 1.5914 C 0 0 0 0 0 0 -0.1113 3.9129 0.4486 C 0 0 0 0 0 0 -0.0007 3.3221 -0.8274 C 0 0 0 0 0 0 -0.1322 5.2776 0.5820 O 0 0 0 0 0 0 1.0130 5.9821 0.4015 C 0 0 0 0 0 0 1.2040 7.2625 -0.0438 C 0 0 0 0 0 0 2.5783 7.6419 -0.0911 C 0 0 0 0 0 0 3.4306 6.6514 0.3261 C 0 0 0 0 0 0 2.5424 5.2204 0.7960 S 0 0 0 0 0 0 4.8211 6.7234 0.3841 N 0 0 0 0 0 0 5.8760 5.6411 1.2055 S 0 0 0 0 0 0 7.1926 6.2853 1.1419 O 0 0 0 0 0 0 5.2414 5.3220 2.4896 O 0 0 0 0 0 0 5.8937 4.1659 0.1423 C 0 0 0 0 0 0 -0.8507 1.1097 -2.7525 H 0 0 0 0 0 0 0.6925 1.9328 -3.0133 H 0 0 0 0 0 0 0.6638 0.3310 -2.2757 H 0 0 0 0 0 0 -0.0714 0.0285 0.0967 H 0 0 0 0 0 0 -0.2815 1.0711 2.3400 H 0 0 0 0 0 0 -0.3106 3.5498 2.5675 H 0 0 0 0 0 0 0.0704 3.9548 -1.6998 H 0 0 0 0 0 0 0.4084 7.9312 -0.3369 H 0 0 0 0 0 0 2.8844 8.6217 -0.4266 H 0 0 0 0 0 0 5.2542 7.6197 0.2254 H 0 0 0 0 0 0 6.2108 4.4512 -0.8574 H 0 0 0 0 0 0 6.6007 3.4557 0.5659 H 0 0 0 0 0 0 4.9031 3.7201 0.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00023509 > -49.3322 > 9.98105e-05 > 1 > ZINC00023509-104 $$$$ ZINC00023914 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.2058 4.6459 -3.2949 C 0 0 0 0 0 0 8.0506 4.3102 -2.2173 C 0 0 0 0 0 0 7.5686 3.5072 -1.1643 C 0 0 0 0 0 0 6.2385 3.0428 -1.1970 C 0 0 0 0 0 0 5.3967 3.3754 -2.2691 C 0 0 0 0 0 0 5.8765 4.1789 -3.3222 C 0 0 0 0 0 0 3.9759 2.8541 -2.2585 C 0 0 0 0 0 0 3.6353 2.0069 -1.1007 N 0 0 0 0 0 0 4.4897 1.7302 -0.0768 C 0 0 0 0 0 0 4.1970 1.0356 0.8940 O 0 0 0 0 0 0 5.7284 2.2393 -0.1590 N 0 0 0 0 0 0 2.2353 1.5297 -1.1320 C 0 0 1 0 0 0 1.7600 1.9330 -2.0283 H 0 0 0 0 0 0 2.1421 -0.0087 -1.2652 C 0 0 0 0 0 0 0.6799 -0.4742 -1.3509 C 0 0 0 0 0 0 -0.1318 0.0324 -0.1477 C 0 0 0 0 0 0 -0.0559 1.5633 -0.0316 C 0 0 0 0 0 0 1.4017 2.0475 0.0660 C 0 0 2 0 0 0 1.8164 1.7112 1.0168 H 0 0 0 0 0 0 1.3940 3.4601 0.0368 O 0 0 0 0 0 0 7.5773 5.2630 -4.1005 H 0 0 0 0 0 0 9.0691 4.6700 -2.1981 H 0 0 0 0 0 0 8.2220 3.2553 -0.3417 H 0 0 0 0 0 0 5.2295 4.4385 -4.1476 H 0 0 0 0 0 0 3.8109 2.2886 -3.1761 H 0 0 0 0 0 0 3.3009 3.7112 -2.2754 H 0 0 0 0 0 0 6.3360 2.0129 0.6100 H 0 0 0 0 0 0 2.6143 -0.4984 -0.4129 H 0 0 0 0 0 0 2.6858 -0.3408 -2.1502 H 0 0 0 0 0 0 0.6394 -1.5632 -1.3955 H 0 0 0 0 0 0 0.2313 -0.1113 -2.2769 H 0 0 0 0 0 0 0.2475 -0.4233 0.7683 H 0 0 0 0 0 0 -1.1717 -0.2820 -0.2418 H 0 0 0 0 0 0 -0.5375 2.0120 -0.9020 H 0 0 0 0 0 0 -0.6226 1.8933 0.8395 H 0 0 0 0 0 0 1.0407 3.7736 0.8558 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 11 1 0 0 0 4 5 2 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 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 27 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 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 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00023914 > 12_S_8_18_14_13 > 18_S_20_12_17_19 > -12.5458 > 5.70007e-05 > 1 > 12_S_8_18_14_13 > 18_S_20_12_17_19 > 12_S_8_18_14_13 > 18_S_20_12_17_19 > ZINC00023914-105 $$$$ ZINC00024112 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.9475 -5.3770 -0.0435 C 0 0 0 0 0 0 -1.9726 -4.3612 -0.1982 O 0 0 0 0 0 0 -2.2734 -3.1067 0.1647 C 0 0 0 0 0 0 -3.3601 -2.7619 0.6338 O 0 0 0 0 0 0 -1.1446 -2.2004 -0.0686 C 0 0 0 0 0 0 -1.2240 -0.8907 0.2252 C 0 0 0 0 0 0 -0.1310 0.0563 0.0133 C 0 0 0 0 0 0 -0.1696 1.4019 0.2910 C 0 0 0 0 0 0 1.0908 1.8677 -0.0688 N 0 0 0 0 0 0 1.7902 0.8245 -0.5415 C 0 0 0 0 0 0 1.1064 -0.3104 -0.5148 N 0 0 0 0 0 0 1.6643 3.1540 -0.0369 C 0 0 0 0 0 0 0.8915 4.2565 -0.4485 C 0 0 0 0 0 0 1.4366 5.5542 -0.4181 C 0 0 0 0 0 0 2.7571 5.7480 0.0324 C 0 0 0 0 0 0 3.5314 4.6492 0.4541 C 0 0 0 0 0 0 2.9835 3.3526 0.4212 C 0 0 0 0 0 0 3.2762 6.9781 0.0622 N 0 0 0 0 0 0 -2.5468 -6.3319 -0.3830 H 0 0 0 0 0 0 -3.2374 -5.4806 1.0029 H 0 0 0 0 0 0 -3.8388 -5.1522 -0.6308 H 0 0 0 0 0 0 -0.2358 -2.6086 -0.4863 H 0 0 0 0 0 0 -2.1343 -0.4861 0.6431 H 0 0 0 0 0 0 -0.9554 2.0213 0.7015 H 0 0 0 0 0 0 2.8027 0.8815 -0.9176 H 0 0 0 0 0 0 -0.1180 4.0963 -0.7940 H 0 0 0 0 0 0 0.8323 6.3888 -0.7423 H 0 0 0 0 0 0 4.5427 4.7868 0.8077 H 0 0 0 0 0 0 3.5691 2.5111 0.7573 H 0 0 0 0 0 0 4.2169 7.1576 0.3868 H 0 0 0 0 0 0 2.7488 7.7913 -0.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00024112 > -36.7365 > 7.87664e-05 > 1 > ZINC00024112-106 $$$$ ZINC00024112 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1102 -5.2967 0.1013 C 0 0 0 0 0 0 -2.0701 -4.3513 -0.0953 O 0 0 0 0 0 0 -2.2859 -3.0711 0.2213 C 0 0 0 0 0 0 -3.3366 -2.6269 0.6812 O 0 0 0 0 0 0 -1.0982 -2.2493 -0.0514 C 0 0 0 0 0 0 -1.1055 -0.9258 0.1997 C 0 0 0 0 0 0 0.0150 -0.0103 -0.0316 C 0 0 0 0 0 0 0.0373 1.3355 0.2123 C 0 0 0 0 0 0 1.2905 1.7700 -0.1550 N 0 0 0 0 0 0 2.0104 0.7268 -0.6085 C 0 0 0 0 0 0 1.7467 3.1037 -0.0719 C 0 0 0 0 0 0 0.9422 4.1565 -0.5596 C 0 0 0 0 0 0 1.3970 5.4868 -0.4809 C 0 0 0 0 0 0 2.6539 5.7701 0.0872 C 0 0 0 0 0 0 3.4573 4.7226 0.5774 C 0 0 0 0 0 0 3.0063 3.3910 0.4984 C 0 0 0 0 0 0 3.0844 7.0330 0.1609 N 0 0 0 0 0 0 -2.7759 -6.2883 -0.2039 H 0 0 0 0 0 0 -3.4003 -5.3437 1.1519 H 0 0 0 0 0 0 -3.9895 -5.0370 -0.4898 H 0 0 0 0 0 0 -0.2341 -2.7524 -0.4567 H 0 0 0 0 0 0 -2.0046 -0.4793 0.6073 H 0 0 0 0 0 0 -0.7193 1.9993 0.6144 H 0 0 0 0 0 0 3.0248 0.7719 -0.9723 H 0 0 0 0 0 0 -0.0213 3.9602 -1.0070 H 0 0 0 0 0 0 0.7755 6.2857 -0.8611 H 0 0 0 0 0 0 4.4213 4.9341 1.0191 H 0 0 0 0 0 0 3.6343 2.6058 0.8927 H 0 0 0 0 0 0 3.9683 7.2783 0.5867 H 0 0 0 0 0 0 2.5251 7.8124 -0.1595 H 0 0 0 0 0 0 1.2343 -0.3644 -0.5363 N 0 3 0 0 0 0 1.5080 -1.3004 -0.8139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 10 31 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00024112 > 12.3167 > 8.239e-05 > 1 > ZINC00024112-107 $$$$ ZINC00024354 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2837 6.6532 0.0173 C 0 0 0 0 0 0 1.5651 5.3343 0.0542 C 0 0 0 0 0 0 2.1569 4.0410 0.0501 C 0 0 0 0 0 0 1.1271 3.1226 0.0262 C 0 0 0 0 0 0 1.0564 1.6994 -0.0073 C 0 0 0 0 0 0 -0.1653 1.0682 -0.0019 C 0 0 0 0 0 0 -1.3589 1.8234 0.0426 C 0 0 0 0 0 0 -1.3075 3.1974 0.0728 C 0 0 0 0 0 0 -0.1005 3.8370 0.0567 N 0 0 0 0 0 0 0.2002 5.2005 0.0720 C 0 0 0 0 0 0 -0.8442 6.2176 0.0900 C 0 0 0 0 0 0 -0.9762 7.1007 1.1778 C 0 0 0 0 0 0 -1.9996 8.0623 1.1549 C 0 0 0 0 0 0 -2.8548 8.1046 0.0415 C 0 0 0 0 0 0 -2.7387 7.2679 -1.0061 N 0 0 0 0 0 0 -1.7499 6.3546 -0.9817 C 0 0 0 0 0 0 3.5856 3.6342 0.0197 C 0 0 0 0 0 0 4.0048 2.6450 -0.5667 O 0 0 0 0 0 0 4.3939 4.3943 0.7424 N 0 0 0 0 0 0 3.1869 6.6003 -0.5910 H 0 0 0 0 0 0 1.6600 7.4357 -0.4161 H 0 0 0 0 0 0 2.5670 6.9782 1.0180 H 0 0 0 0 0 0 1.9782 1.1268 -0.0431 H 0 0 0 0 0 0 -0.2068 -0.0172 -0.0307 H 0 0 0 0 0 0 -2.3213 1.3195 0.0515 H 0 0 0 0 0 0 -2.1928 3.8207 0.1134 H 0 0 0 0 0 0 -0.3036 7.0385 2.0208 H 0 0 0 0 0 0 -2.1303 8.7535 1.9738 H 0 0 0 0 0 0 -3.6543 8.8290 -0.0084 H 0 0 0 0 0 0 -1.6851 5.7030 -1.8409 H 0 0 0 0 0 0 4.0166 5.1698 1.2576 H 0 0 0 0 0 0 5.3687 4.1453 0.7776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00024354 > -48.2101 > 7.15719e-05 > 1 > ZINC00024354-108 $$$$ ZINC00024686 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.3988 1.7554 -0.9763 C 0 0 0 0 0 0 2.5201 0.9640 0.0090 C 0 0 0 0 0 0 3.2140 0.8810 1.3804 C 0 0 0 0 0 0 2.3957 -0.4140 -0.5121 C 0 0 0 0 0 0 2.2987 -1.4934 -0.9202 N 0 0 0 0 0 0 1.1526 1.6545 0.1579 C 0 0 0 0 0 0 1.0865 2.9846 0.6463 C 0 0 0 0 0 0 -0.1494 3.6496 0.7961 C 0 0 0 0 0 0 -1.3532 3.0016 0.4613 C 0 0 0 0 0 0 -1.2794 1.6696 -0.0272 C 0 0 0 0 0 0 -0.0557 0.9956 -0.1813 C 0 0 0 0 0 0 -2.5994 1.3338 -0.2554 N 0 0 0 0 0 0 -3.3604 2.3936 0.0782 C 0 0 0 0 0 0 -2.6609 3.4420 0.5221 N 0 0 0 0 0 0 -2.9778 0.4715 -0.6052 H 0 0 0 0 0 0 -4.8177 2.3945 -0.0358 C 0 0 0 0 0 0 -5.5642 3.5310 0.3243 C 0 0 0 0 0 0 -6.9597 3.4909 0.1999 C 0 0 0 0 0 0 -7.6245 2.4104 -0.2504 N 0 0 0 0 0 0 -6.9106 1.3235 -0.5947 C 0 0 0 0 0 0 -5.5107 1.2611 -0.5078 C 0 0 0 0 0 0 3.5993 2.7687 -0.6296 H 0 0 0 0 0 0 4.3607 1.2638 -1.1252 H 0 0 0 0 0 0 2.9161 1.8284 -1.9515 H 0 0 0 0 0 0 2.5990 0.3282 2.0916 H 0 0 0 0 0 0 4.1701 0.3621 1.3048 H 0 0 0 0 0 0 3.4083 1.8650 1.8058 H 0 0 0 0 0 0 1.9917 3.5116 0.9129 H 0 0 0 0 0 0 -0.1906 4.6615 1.1684 H 0 0 0 0 0 0 -0.0640 -0.0170 -0.5577 H 0 0 0 0 0 0 -5.0704 4.4198 0.6905 H 0 0 0 0 0 0 -7.5594 4.3480 0.4685 H 0 0 0 0 0 0 -7.4744 0.4743 -0.9518 H 0 0 0 0 0 0 -5.0024 0.3574 -0.8006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 3 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00024686 > -52.4284 > 0.000210905 > 1 > ZINC00024686-109 $$$$ ZINC00024686 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.4194 1.8337 -0.9112 C 0 0 0 0 0 0 2.5221 0.9879 0.0109 C 0 0 0 0 0 0 3.2009 0.8056 1.3810 C 0 0 0 0 0 0 2.3857 -0.3490 -0.6013 C 0 0 0 0 0 0 2.2644 -1.3934 -1.0810 N 0 0 0 0 0 0 1.1492 1.6700 0.1856 C 0 0 0 0 0 0 1.0888 2.9637 0.7632 C 0 0 0 0 0 0 -0.1291 3.6521 0.9556 C 0 0 0 0 0 0 -1.2855 2.9986 0.5483 C 0 0 0 0 0 0 -1.2452 1.7100 -0.0277 C 0 0 0 0 0 0 -0.0505 1.0254 -0.2214 C 0 0 0 0 0 0 -3.3768 2.3752 0.0657 C 0 0 0 0 0 0 -2.6259 3.3784 0.5889 N 0 0 0 0 0 0 -3.0189 4.2377 0.9511 H 0 0 0 0 0 0 -4.8393 2.3904 -0.0687 C 0 0 0 0 0 0 -5.5522 3.6050 -0.0833 C 0 0 0 0 0 0 -6.9509 3.5688 -0.2169 C 0 0 0 0 0 0 -7.6401 2.4217 -0.3246 N 0 0 0 0 0 0 -6.9684 1.2593 -0.3084 C 0 0 0 0 0 0 -5.5699 1.1920 -0.1860 C 0 0 0 0 0 0 3.6297 2.8208 -0.5005 H 0 0 0 0 0 0 4.3793 1.3424 -1.0777 H 0 0 0 0 0 0 2.9562 1.9714 -1.8891 H 0 0 0 0 0 0 2.5805 0.2062 2.0485 H 0 0 0 0 0 0 4.1544 0.2855 1.2767 H 0 0 0 0 0 0 3.4041 1.7540 1.8774 H 0 0 0 0 0 0 2.0060 3.4505 1.0715 H 0 0 0 0 0 0 -0.1363 4.6389 1.3998 H 0 0 0 0 0 0 -0.0455 0.0378 -0.6663 H 0 0 0 0 0 0 -5.0644 4.5651 -0.0161 H 0 0 0 0 0 0 -7.5269 4.4824 -0.2392 H 0 0 0 0 0 0 -7.5590 0.3587 -0.3930 H 0 0 0 0 0 0 -5.0994 0.2210 -0.1663 H 0 0 0 0 0 0 -2.5629 1.3568 -0.3134 N 0 3 0 0 0 0 -2.8984 0.5035 -0.7429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 3 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00024686 > -21.0785 > 0.000139396 > 1 > ZINC00024686-110 $$$$ ZINC00025629 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5593 1.8562 0.0814 C 0 0 0 0 0 0 0.1047 1.3741 0.0381 C 0 0 0 0 0 0 -0.0099 -0.1575 0.0299 C 0 0 0 0 0 0 -1.4591 -0.6245 -0.0044 C 0 0 0 0 0 0 -2.1235 -0.8409 -1.2354 C 0 0 0 0 0 0 -3.4577 -1.2867 -1.2502 C 0 0 0 0 0 0 -4.1427 -1.5102 -0.0418 C 0 0 0 0 0 0 -3.4922 -1.2833 1.1894 C 0 0 0 0 0 0 -2.1515 -0.8399 1.2113 C 0 0 0 0 0 0 -1.4966 -0.6054 2.3999 O 0 0 0 0 0 0 -2.1430 -0.7582 3.6066 C 0 0 0 0 0 0 -3.4190 -1.1951 3.6779 C 0 0 0 0 0 0 -4.1934 -1.4953 2.4736 C 0 0 0 0 0 0 -5.3550 -1.8958 2.5421 O 0 0 0 0 0 0 -1.3246 -0.4734 4.7998 C 0 0 0 0 0 0 -1.6446 -0.9838 6.0746 C 0 0 0 0 0 0 -0.8144 -0.6506 7.1584 C 0 0 0 0 0 0 0.2705 0.1371 7.0419 N 0 0 0 0 0 0 0.5724 0.6251 5.8247 C 0 0 0 0 0 0 -0.1905 0.3512 4.6781 C 0 0 0 0 0 0 -1.4969 -0.6164 -2.4263 O 0 0 0 0 0 0 2.0687 1.4955 0.9758 H 0 0 0 0 0 0 2.1194 1.5081 -0.7870 H 0 0 0 0 0 0 1.6072 2.9456 0.0909 H 0 0 0 0 0 0 -0.3875 1.7865 -0.8437 H 0 0 0 0 0 0 -0.4309 1.7728 0.9010 H 0 0 0 0 0 0 0.5339 -0.5774 -0.8164 H 0 0 0 0 0 0 0.4794 -0.5697 0.9132 H 0 0 0 0 0 0 -3.9595 -1.4531 -2.1928 H 0 0 0 0 0 0 -5.1689 -1.8496 -0.0622 H 0 0 0 0 0 0 -3.9224 -1.3257 4.6220 H 0 0 0 0 0 0 -2.4909 -1.6312 6.2430 H 0 0 0 0 0 0 -1.0273 -1.0295 8.1472 H 0 0 0 0 0 0 1.4477 1.2548 5.7629 H 0 0 0 0 0 0 0.0964 0.7736 3.7263 H 0 0 0 0 0 0 -0.6358 -0.2420 -2.3291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00025629 > -45.5362 > 9.70477e-05 > 1 > ZINC00025629-111 $$$$ ZINC00025694 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.7246 3.6842 -0.1790 C 0 0 0 0 0 0 0.7471 2.3767 0.4734 N 0 0 0 0 0 0 1.8236 2.2745 1.4660 C 0 0 0 0 0 0 1.9585 0.9178 2.1653 C 0 0 0 0 0 0 2.2305 -0.1195 1.1949 N 0 0 0 0 0 0 3.3026 -0.9214 1.0218 C 0 0 0 0 0 0 3.1237 -1.8044 0.0357 N 0 0 0 0 0 0 1.8740 -1.5470 -0.4805 N 0 0 0 0 0 0 1.3864 -0.5267 0.2344 C 0 0 0 0 0 0 0.0584 0.0517 0.0341 C 0 0 0 0 0 0 -0.2089 1.4457 0.1881 C 0 0 0 0 0 0 -1.5378 1.8971 -0.0071 C 0 0 0 0 0 0 -2.5750 1.0079 -0.3427 C 0 0 0 0 0 0 -2.3022 -0.3605 -0.4969 C 0 0 0 0 0 0 -0.9914 -0.8315 -0.3079 C 0 0 0 0 0 0 4.5318 -0.8783 1.8091 C 0 0 0 0 0 0 5.0326 -2.0613 2.3929 C 0 0 0 0 0 0 6.2155 -2.0330 3.1580 C 0 0 0 0 0 0 6.9054 -0.8178 3.3392 C 0 0 0 0 0 0 6.4156 0.3638 2.7519 C 0 0 0 0 0 0 5.2340 0.3338 1.9856 C 0 0 0 0 0 0 8.0495 -0.7747 4.0778 O 0 0 0 0 0 0 0.1444 4.3969 0.4084 H 0 0 0 0 0 0 1.7304 4.0884 -0.3019 H 0 0 0 0 0 0 0.2815 3.6195 -1.1742 H 0 0 0 0 0 0 1.6625 3.0439 2.2229 H 0 0 0 0 0 0 2.7709 2.5177 0.9820 H 0 0 0 0 0 0 1.0423 0.6652 2.7007 H 0 0 0 0 0 0 2.7516 0.9465 2.9113 H 0 0 0 0 0 0 -1.7821 2.9424 0.1072 H 0 0 0 0 0 0 -3.5796 1.3789 -0.4844 H 0 0 0 0 0 0 -3.0936 -1.0484 -0.7587 H 0 0 0 0 0 0 -0.7851 -1.8860 -0.4259 H 0 0 0 0 0 0 4.5050 -2.9934 2.2474 H 0 0 0 0 0 0 6.5823 -2.9490 3.5969 H 0 0 0 0 0 0 6.9514 1.2926 2.8849 H 0 0 0 0 0 0 4.8719 1.2411 1.5256 H 0 0 0 0 0 0 8.3279 -1.6180 4.4000 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 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 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 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 12 13 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 14 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00025694 > 33.1645 > 0.000122335 > 1 > ZINC00025694-112 $$$$ ZINC00026249 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 4.5696 -0.1171 2.1136 C 0 0 0 0 0 0 4.8699 -0.2627 0.5978 C 0 0 1 0 0 0 3.8266 -1.1298 -0.1243 C 0 0 0 0 0 0 2.4237 -0.4578 -0.1494 C 0 0 2 0 0 0 1.9113 -0.7665 -1.0619 H 0 0 0 0 0 0 2.4032 1.0886 -0.0849 C 0 0 0 0 0 0 1.1716 1.8065 -0.0852 C 0 0 0 0 0 0 -0.0782 1.1607 -0.2648 C 0 0 0 0 0 0 -1.2816 1.8912 -0.2466 C 0 0 0 0 0 0 -1.2575 3.2837 -0.0528 C 0 0 0 0 0 0 -0.0281 3.9435 0.1139 C 0 0 0 0 0 0 1.1801 3.2164 0.0925 C 0 0 0 0 0 0 2.3961 3.9071 0.2468 C 0 0 0 0 0 0 3.6131 3.2103 0.1973 C 0 0 0 0 0 0 3.6244 1.8128 0.0202 C 0 0 0 0 0 0 4.9118 1.0634 -0.1335 C 0 0 2 0 0 0 5.5817 1.2948 -1.4820 C 0 0 0 0 0 0 6.3366 1.5558 -0.2008 C 0 0 2 0 0 0 6.5477 2.5802 0.0978 H 0 0 0 0 0 0 7.2618 0.4739 0.3254 C 0 0 0 0 0 0 6.3251 -0.7243 0.4868 C 0 0 0 0 0 0 6.6957 -1.8951 0.5242 O 0 0 0 0 0 0 -2.4166 4.0013 -0.0317 O 0 0 0 0 0 0 1.7183 -1.0098 0.9430 O 0 0 0 0 0 0 4.5419 -1.0948 2.5967 H 0 0 0 0 0 0 5.3265 0.4796 2.6244 H 0 0 0 0 0 0 3.6105 0.3594 2.3120 H 0 0 0 0 0 0 3.7856 -2.1385 0.2905 H 0 0 0 0 0 0 4.1568 -1.2613 -1.1557 H 0 0 0 0 0 0 -0.1468 0.0976 -0.4367 H 0 0 0 0 0 0 -2.2176 1.3708 -0.3870 H 0 0 0 0 0 0 -0.0178 5.0146 0.2544 H 0 0 0 0 0 0 2.4018 4.9792 0.3807 H 0 0 0 0 0 0 4.5386 3.7600 0.2816 H 0 0 0 0 0 0 5.2914 2.1724 -2.0570 H 0 0 0 0 0 0 5.8544 0.4268 -2.0799 H 0 0 0 0 0 0 7.6816 0.7589 1.2897 H 0 0 0 0 0 0 8.0647 0.2637 -0.3808 H 0 0 0 0 0 0 -3.1944 3.4795 -0.1535 H 0 0 0 0 0 0 1.0412 -0.3951 1.1855 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 16 1 0 0 0 2 21 1 0 0 0 2 3 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 6 1 0 0 0 4 24 1 0 0 0 6 15 2 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 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 32 1 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 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00026249 > 2_R_21_16_3_1 > 4_R_24_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > 34.2014 > 0.000136258 > 1 > 2_R_21_16_3_1 > 4_R_24_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > 2_R_21_16_3_1 > 4_R_24_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > ZINC00026249-113 $$$$ ZINC00026526 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.3129 -5.4947 2.2176 C 0 0 0 0 0 0 3.9509 -4.0227 2.0515 C 0 0 0 0 0 0 4.6097 -3.1839 2.6643 O 0 0 0 0 0 0 2.8125 -3.6864 1.1506 C 0 0 0 0 0 0 2.0849 -4.6802 0.4589 C 0 0 0 0 0 0 1.0209 -4.3177 -0.3862 C 0 0 0 0 0 0 0.6617 -2.9635 -0.5537 C 0 0 0 0 0 0 1.3744 -1.9501 0.1472 C 0 0 0 0 0 0 2.4478 -2.3334 0.9786 C 0 0 0 0 0 0 1.1504 -0.5639 0.0462 N 0 0 0 0 0 0 -0.0138 0.0033 0.0127 C 0 0 0 0 0 0 -1.2793 -0.7460 -0.0365 C 0 0 0 0 0 0 -1.5549 -1.9128 -0.6996 C 0 0 0 0 0 0 -2.9088 -2.3413 -0.5444 C 0 0 0 0 0 0 -3.6509 -1.4944 0.2357 C 0 0 0 0 0 0 -2.6963 -0.1520 0.8022 S 0 0 0 0 0 0 -0.4981 -2.6286 -1.4712 C 0 0 0 0 0 0 -0.1575 1.3687 -0.0491 N 0 0 0 0 0 0 4.5951 -5.9261 1.2579 H 0 0 0 0 0 0 5.1547 -5.5976 2.9019 H 0 0 0 0 0 0 3.4683 -6.0488 2.6257 H 0 0 0 0 0 0 2.3276 -5.7273 0.5604 H 0 0 0 0 0 0 0.4771 -5.0917 -0.9074 H 0 0 0 0 0 0 3.0029 -1.5649 1.4994 H 0 0 0 0 0 0 -3.2827 -3.2471 -0.9997 H 0 0 0 0 0 0 -4.6899 -1.5778 0.5204 H 0 0 0 0 0 0 -0.1283 -2.0053 -2.2862 H 0 0 0 0 0 0 -0.8977 -3.5325 -1.9308 H 0 0 0 0 0 0 0.6352 1.9902 -0.0322 H 0 0 0 0 0 0 -1.0512 1.8317 -0.0774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00026526 > 3.75994 > 8.05813e-05 > 1 > ZINC00026526-114 $$$$ ZINC00026852 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2739 -0.8625 -0.1905 C 0 0 0 0 0 0 -0.0137 -0.0210 -0.0674 C 0 0 0 0 0 0 -0.0328 1.3313 -0.0999 C 0 0 0 0 0 0 1.1605 2.1569 0.0151 C 0 0 0 0 0 0 1.0526 3.4379 -0.0320 N 0 0 0 0 0 0 2.1633 4.2118 0.0707 N 0 0 0 0 0 0 2.1500 5.5504 0.0599 C 0 0 0 0 0 0 1.1205 6.2214 0.0182 O 0 0 0 0 0 0 3.4976 6.1994 0.1931 C 0 0 0 0 0 0 4.6438 5.6415 -0.4229 C 0 0 0 0 0 0 5.8980 6.2709 -0.2944 C 0 0 0 0 0 0 6.0155 7.4658 0.4408 C 0 0 0 0 0 0 4.8773 8.0370 1.0406 C 0 0 0 0 0 0 3.6231 7.4086 0.9118 C 0 0 0 0 0 0 2.4185 1.4186 0.1791 C 0 0 0 0 0 0 2.4818 0.0672 0.2169 C 0 0 0 0 0 0 1.2591 -0.7604 0.0928 C 0 0 0 0 0 0 1.3005 -1.9888 0.1209 O 0 0 0 0 0 0 3.7911 -0.6870 0.3880 C 0 0 0 0 0 0 -2.1622 -0.2410 -0.3040 H 0 0 0 0 0 0 -1.2075 -1.5217 -1.0570 H 0 0 0 0 0 0 -1.4046 -1.4829 0.6971 H 0 0 0 0 0 0 -0.9768 1.8432 -0.2177 H 0 0 0 0 0 0 3.0407 3.7285 0.1739 H 0 0 0 0 0 0 4.5720 4.7390 -1.0120 H 0 0 0 0 0 0 6.7705 5.8432 -0.7673 H 0 0 0 0 0 0 6.9765 7.9507 0.5362 H 0 0 0 0 0 0 4.9634 8.9602 1.5955 H 0 0 0 0 0 0 2.7499 7.8560 1.3675 H 0 0 0 0 0 0 3.3425 1.9638 0.2775 H 0 0 0 0 0 0 3.9646 -1.3439 -0.4654 H 0 0 0 0 0 0 4.6408 -0.0099 0.4734 H 0 0 0 0 0 0 3.7579 -1.3047 1.2866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00026852 > 6.64662 > 6.70724e-05 > 1 > ZINC00026852-115 $$$$ ZINC00027403 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9073 -2.2160 -0.4732 C 0 0 0 0 0 0 1.0385 -0.7174 -0.2923 C 0 0 0 0 0 0 -0.1009 0.0746 0.1422 C 0 0 0 0 0 0 0.0745 1.3900 0.3440 C 0 0 0 0 0 0 -0.8498 2.3409 0.7223 N 0 0 0 0 0 0 -1.7937 2.1674 1.0451 H 0 0 0 0 0 0 -0.1565 3.5246 0.8145 C 0 0 0 0 0 0 1.1323 3.3417 0.4739 C 0 0 0 0 0 0 1.3253 1.9908 0.1473 N 0 0 0 0 0 0 2.4089 1.3507 -0.3804 C 0 0 0 0 0 0 3.4424 1.9175 -0.7319 O 0 0 0 0 0 0 2.2184 -0.0969 -0.5416 C 0 0 0 0 0 0 2.1692 4.3571 0.6179 C 0 0 0 0 0 0 3.2636 4.1623 1.1395 O 0 0 0 0 0 0 1.7445 5.5547 0.1753 N 0 0 0 0 0 0 2.4315 6.7983 0.1258 C 0 0 0 0 0 0 1.6502 7.9630 -0.0375 C 0 0 0 0 0 0 2.2606 9.2300 -0.1135 C 0 0 0 0 0 0 3.6611 9.3437 -0.0352 C 0 0 0 0 0 0 4.4497 8.1877 0.1146 C 0 0 0 0 0 0 3.8410 6.9199 0.1910 C 0 0 0 0 0 0 0.9258 -2.4728 -1.5328 H 0 0 0 0 0 0 1.7288 -2.7361 0.0209 H 0 0 0 0 0 0 -0.0272 -2.5850 -0.0493 H 0 0 0 0 0 0 -1.0693 -0.3846 0.2819 H 0 0 0 0 0 0 -0.6562 4.4030 1.1996 H 0 0 0 0 0 0 3.0666 -0.6775 -0.8711 H 0 0 0 0 0 0 0.7959 5.5614 -0.1589 H 0 0 0 0 0 0 0.5740 7.8973 -0.0998 H 0 0 0 0 0 0 1.6540 10.1160 -0.2324 H 0 0 0 0 0 0 4.1312 10.3149 -0.0937 H 0 0 0 0 0 0 5.5256 8.2689 0.1683 H 0 0 0 0 0 0 4.4779 6.0532 0.2908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00027403 > 57.4916 > 0.000110065 > 1 > ZINC00027403-116 $$$$ ZINC00027529 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.9800 5.8753 -0.1070 C 0 0 0 0 0 0 -7.3579 5.2207 0.9736 C 0 0 0 0 0 0 -5.9639 5.0188 0.9676 C 0 0 0 0 0 0 -5.1837 5.4603 -0.1262 C 0 0 0 0 0 0 -5.8122 6.1276 -1.1982 C 0 0 0 0 0 0 -7.2063 6.3306 -1.1921 C 0 0 0 0 0 0 -3.8177 5.3067 -0.1475 O 0 0 0 0 0 0 -3.2578 4.0783 -0.1357 C 0 0 0 0 0 0 -3.8799 3.0146 -0.1238 O 0 0 0 0 0 0 -1.8836 4.2420 -0.1396 N 0 0 0 0 0 0 -0.8949 3.2381 -0.1327 C 0 0 0 0 0 0 -1.0936 1.8757 -0.1348 C 0 0 0 0 0 0 0.1750 1.3089 -0.1196 N 0 0 0 0 0 0 1.0356 2.3402 -0.1305 C 0 0 0 0 0 0 0.4611 3.5381 -0.1315 N 0 0 0 0 0 0 0.4711 -0.0940 -0.1390 C 0 0 0 0 0 0 1.6637 -0.6806 0.6326 C 0 0 0 0 0 0 1.7936 -1.7298 -0.4774 C 0 0 0 0 0 0 1.0495 -0.7550 -1.3972 C 0 0 0 0 0 0 -9.0496 6.0295 -0.1025 H 0 0 0 0 0 0 -7.9491 4.8724 1.8081 H 0 0 0 0 0 0 -5.4939 4.5162 1.8006 H 0 0 0 0 0 0 -5.2226 6.4824 -2.0309 H 0 0 0 0 0 0 -7.6815 6.8365 -2.0200 H 0 0 0 0 0 0 -1.5660 5.1972 -0.1468 H 0 0 0 0 0 0 -1.9997 1.2859 -0.1443 H 0 0 0 0 0 0 2.1081 2.2121 -0.1413 H 0 0 0 0 0 0 -0.4454 -0.6062 0.1628 H 0 0 0 0 0 0 2.5258 -0.0137 0.6800 H 0 0 0 0 0 0 1.4153 -1.0828 1.6155 H 0 0 0 0 0 0 1.2245 -2.6384 -0.2722 H 0 0 0 0 0 0 2.8175 -1.9533 -0.7795 H 0 0 0 0 0 0 0.3077 -1.2148 -2.0511 H 0 0 0 0 0 0 1.7220 -0.0988 -1.9526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00027529 > 16.3825 > 8.77358e-05 > 1 > ZINC00027529-117 $$$$ ZINC00027529 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.9673 5.8442 -0.0034 C 0 0 0 0 0 0 -7.3088 5.1690 1.0419 C 0 0 0 0 0 0 -5.9128 4.9869 0.9946 C 0 0 0 0 0 0 -5.1669 5.4706 -0.1056 C 0 0 0 0 0 0 -5.8326 6.1573 -1.1425 C 0 0 0 0 0 0 -7.2286 6.3400 -1.0947 C 0 0 0 0 0 0 -3.7989 5.3362 -0.1703 O 0 0 0 0 0 0 -3.2197 4.1213 -0.1630 C 0 0 0 0 0 0 -3.8036 3.0402 -0.1143 O 0 0 0 0 0 0 -1.8486 4.3004 -0.2224 N 0 0 0 0 0 0 -0.8819 3.2609 -0.2479 C 0 0 0 0 0 0 -1.1042 1.9064 -0.2328 C 0 0 0 0 0 0 0.1379 1.3235 -0.2713 N 0 0 0 0 0 0 1.0909 2.2713 -0.3089 C 0 0 0 0 0 0 0.4359 -0.0829 -0.2734 C 0 0 0 0 0 0 1.3892 -0.7017 0.7610 C 0 0 0 0 0 0 1.8042 -1.7159 -0.3107 C 0 0 0 0 0 0 1.3169 -0.7138 -1.3631 C 0 0 0 0 0 0 -9.0388 5.9841 0.0332 H 0 0 0 0 0 0 -7.8756 4.7910 1.8808 H 0 0 0 0 0 0 -5.4191 4.4683 1.8032 H 0 0 0 0 0 0 -5.2744 6.5457 -1.9815 H 0 0 0 0 0 0 -7.7342 6.8623 -1.8944 H 0 0 0 0 0 0 -1.5650 5.2685 -0.2517 H 0 0 0 0 0 0 -2.0272 1.3353 -0.1988 H 0 0 0 0 0 0 2.1546 2.0968 -0.3438 H 0 0 0 0 0 0 -0.5245 -0.6041 -0.2378 H 0 0 0 0 0 0 2.2121 -0.0491 1.0565 H 0 0 0 0 0 0 0.8982 -1.1413 1.6309 H 0 0 0 0 0 0 1.2072 -2.6302 -0.2852 H 0 0 0 0 0 0 2.8721 -1.9378 -0.3458 H 0 0 0 0 0 0 0.7680 -1.1630 -2.1926 H 0 0 0 0 0 0 2.1175 -0.0649 -1.7213 H 0 0 0 0 0 0 0.4720 3.4623 -0.2951 N 0 3 0 0 0 0 0.9449 4.3593 -0.3160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 14 34 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00027529 > 46.2149 > 0.000112936 > 1 > ZINC00027529-118 $$$$ ZINC00032149 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.1746 3.7219 -0.6489 C 0 0 0 0 0 0 3.3422 2.3226 -0.4776 O 0 0 0 0 0 0 2.2289 1.5502 -0.2209 C 0 0 0 0 0 0 0.9339 2.0868 -0.0217 C 0 0 0 0 0 0 -0.1639 1.2426 0.2354 C 0 0 0 0 0 0 0.0226 -0.1568 0.3110 C 0 0 0 0 0 0 1.3104 -0.6920 0.1005 C 0 0 0 0 0 0 2.4178 0.1505 -0.1628 C 0 0 0 0 0 0 3.6993 -0.3172 -0.3664 O 0 0 0 0 0 0 3.9152 -1.7205 -0.3900 C 0 0 0 0 0 0 -1.0899 -1.0662 0.6276 N 0 3 0 0 0 0 -1.7944 -0.8010 1.5966 O 0 0 0 0 0 0 -1.1902 -2.0893 -0.0415 O 0 5 0 0 0 0 -1.4809 1.8387 0.3811 C 0 0 0 0 0 0 -1.7893 2.7203 1.3497 N 0 0 0 0 0 0 -1.1582 3.0077 2.0784 H 0 0 0 0 0 0 -3.1141 3.0778 1.1791 C 0 0 0 0 0 0 -3.9958 3.9334 1.8627 C 0 0 0 0 0 0 -5.3187 4.0624 1.3930 C 0 0 0 0 0 0 -5.7412 3.3415 0.2554 C 0 0 0 0 0 0 -4.8455 2.4856 -0.4220 C 0 0 0 0 0 0 -3.5184 2.3394 0.0303 C 0 0 0 0 0 0 -2.4763 1.5750 -0.4639 N 0 0 0 0 0 0 2.8084 4.1944 0.2633 H 0 0 0 0 0 0 4.1385 4.1715 -0.8875 H 0 0 0 0 0 0 2.4948 3.9452 -1.4723 H 0 0 0 0 0 0 0.7493 3.1482 -0.0814 H 0 0 0 0 0 0 1.4203 -1.7639 0.1599 H 0 0 0 0 0 0 3.3284 -2.2023 -1.1733 H 0 0 0 0 0 0 4.9666 -1.9178 -0.5988 H 0 0 0 0 0 0 3.6801 -2.1764 0.5725 H 0 0 0 0 0 0 -3.6721 4.4825 2.7334 H 0 0 0 0 0 0 -6.0145 4.7138 1.9052 H 0 0 0 0 0 0 -6.7579 3.4433 -0.0993 H 0 0 0 0 0 0 -5.1637 1.9303 -1.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00032149 > -7.28105 > 5.28685e-05 > 1 > ZINC00032149-119 $$$$ ZINC00032149 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.1539 3.6707 -0.8582 C 0 0 0 0 0 0 3.3186 2.2738 -0.6649 O 0 0 0 0 0 0 2.2271 1.5098 -0.3132 C 0 0 0 0 0 0 0.9306 2.0406 -0.1125 C 0 0 0 0 0 0 -0.1533 1.2115 0.2440 C 0 0 0 0 0 0 0.0702 -0.1794 0.4179 C 0 0 0 0 0 0 1.3601 -0.7105 0.2076 C 0 0 0 0 0 0 2.4429 0.1235 -0.1555 C 0 0 0 0 0 0 3.7241 -0.3372 -0.3682 O 0 0 0 0 0 0 3.9843 -1.7279 -0.2400 C 0 0 0 0 0 0 -1.0202 -1.0887 0.8138 N 0 3 0 0 0 0 -1.8500 -0.6792 1.6182 O 0 0 0 0 0 0 -1.0484 -2.1974 0.2982 O 0 5 0 0 0 0 -1.4815 1.8220 0.4049 C 0 0 0 0 0 0 -1.8673 2.5864 1.4600 N 0 0 0 0 0 0 -1.2828 2.7940 2.2607 H 0 0 0 0 0 0 -3.1925 2.9735 1.2664 C 0 0 0 0 0 0 -4.0495 3.7415 2.0489 C 0 0 0 0 0 0 -5.3537 3.9436 1.5469 C 0 0 0 0 0 0 -5.7618 3.3937 0.3133 C 0 0 0 0 0 0 -4.8845 2.6164 -0.4741 C 0 0 0 0 0 0 -3.6021 2.4210 0.0300 C 0 0 0 0 0 0 2.8210 4.1644 0.0556 H 0 0 0 0 0 0 4.1130 4.1083 -1.1363 H 0 0 0 0 0 0 2.4508 3.8828 -1.6646 H 0 0 0 0 0 0 0.7463 3.0965 -0.2414 H 0 0 0 0 0 0 1.4979 -1.7736 0.3411 H 0 0 0 0 0 0 3.3969 -2.3123 -0.9495 H 0 0 0 0 0 0 5.0368 -1.9166 -0.4521 H 0 0 0 0 0 0 3.7858 -2.0803 0.7731 H 0 0 0 0 0 0 -3.7568 4.1690 2.9987 H 0 0 0 0 0 0 -6.0610 4.5320 2.1201 H 0 0 0 0 0 0 -6.7734 3.5722 -0.0332 H 0 0 0 0 0 0 -5.2183 2.2005 -1.4155 H 0 0 0 0 0 0 -2.5101 1.7188 -0.4786 N 0 3 0 0 0 0 -2.4737 1.2053 -1.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 35 36 1 0 0 0 M CHG 3 11 1 13 -1 35 1 M END > ZINC00032149 > 26.7311 > 8.48107e-05 > 1 > ZINC00032149-120 $$$$ ZINC00032911 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.5802 8.3216 6.3867 C 0 0 0 0 0 0 0.2634 8.6709 6.7782 C 0 0 0 0 0 0 -0.8088 8.5861 5.8610 C 0 0 0 0 0 0 -0.5165 8.1398 4.5613 C 0 0 0 0 0 0 0.7696 7.7873 4.1725 C 0 0 0 0 0 0 1.8472 7.8766 5.0715 C 0 0 0 0 0 0 0.7909 7.3463 2.7254 C 0 0 2 0 0 0 -0.7147 7.5384 2.4064 C 0 0 0 0 0 0 -1.2167 7.3202 1.3066 O 0 0 0 0 0 0 -1.3798 7.9810 3.4778 N 0 0 0 0 0 0 1.2694 5.8815 2.5875 C 0 0 0 0 0 0 1.0914 5.2697 1.1951 C 0 0 0 0 0 0 1.6904 5.7344 0.2252 O 0 0 0 0 0 0 0.1258 4.0786 1.0699 C 0 0 2 0 0 0 -0.8434 4.4015 1.4517 H 0 0 0 0 0 0 0.6284 2.8088 1.8323 C 0 0 0 0 0 0 0.6387 1.7184 0.7349 C 0 0 2 0 0 0 1.2137 0.8168 0.9501 H 0 0 0 0 0 0 1.1315 2.5467 -0.4555 C 0 0 0 0 0 0 -0.0410 3.5360 -0.3765 C 0 0 1 0 0 0 -0.0807 4.2768 -1.1770 H 0 0 0 0 0 0 -1.1978 2.5584 -0.3578 C 0 0 0 0 0 0 -0.7936 1.4758 0.3094 C 0 0 0 0 0 0 1.5759 8.2191 1.9349 O 0 0 0 0 0 0 2.3901 8.4029 7.0976 H 0 0 0 0 0 0 0.0791 9.0136 7.7861 H 0 0 0 0 0 0 -1.8119 8.8608 6.1534 H 0 0 0 0 0 0 2.8489 7.6215 4.7569 H 0 0 0 0 0 0 -2.3605 8.2073 3.4954 H 0 0 0 0 0 0 0.7184 5.2616 3.2945 H 0 0 0 0 0 0 2.3198 5.8071 2.8660 H 0 0 0 0 0 0 -0.0305 2.5440 2.6601 H 0 0 0 0 0 0 1.6320 2.9425 2.2403 H 0 0 0 0 0 0 2.1135 3.0004 -0.3071 H 0 0 0 0 0 0 1.1490 1.9828 -1.3907 H 0 0 0 0 0 0 -2.1715 2.7492 -0.7858 H 0 0 0 0 0 0 -1.3657 0.5892 0.5425 H 0 0 0 0 0 0 1.4481 7.9574 1.0304 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 2 26 1 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 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 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 1 0 0 0 17 23 1 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 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00032911 > 7_S_24_8_5_11 > 14_R_12_20_16_15 > 17_S_23_16_19_18 > 20_S_14_22_19_21 > 69.2671 > 9.44809e-05 > 1 > 7_S_24_8_5_11 > 14_R_12_20_16_15 > 17_S_23_16_19_18 > 20_S_14_22_19_21 > 7_S_24_8_5_11 > 14_R_12_20_16_15 > 17_S_23_16_19_18 > 20_S_14_22_19_21 > ZINC00032911-121 $$$$ ZINC00033261 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.4735 2.1525 3.3643 C 0 0 0 0 0 0 -4.0125 2.4550 3.1160 C 0 0 0 0 0 0 -3.5085 2.5690 1.8105 C 0 0 0 0 0 0 -2.1440 2.8547 1.6499 C 0 0 0 0 0 0 -1.3446 3.0152 2.7960 C 0 0 0 0 0 0 -1.9291 2.8909 4.0746 C 0 0 0 0 0 0 -3.2427 2.6094 4.2086 N 0 0 0 0 0 0 -1.0414 3.0614 5.1631 N 0 0 0 0 0 0 -1.2960 3.1103 6.4815 C 0 0 0 0 0 0 -2.4063 3.0906 7.0090 O 0 0 0 0 0 0 -0.0555 3.2617 7.3232 C 0 0 0 0 0 0 1.0172 2.3683 7.0970 C 0 0 0 0 0 0 2.1891 2.4391 7.8663 C 0 0 0 0 0 0 2.2900 3.3941 8.8899 C 0 0 0 0 0 0 1.2306 4.2876 9.1579 C 0 0 0 0 0 0 0.0521 4.2440 8.3547 C 0 0 0 0 0 0 -1.0707 5.2595 8.5871 C 0 0 0 0 0 0 1.3994 5.2370 10.2765 N 0 3 0 0 0 0 2.4753 5.8202 10.3640 O 0 0 0 0 0 0 0.4812 5.3680 11.0790 O 0 5 0 0 0 0 -6.0748 3.0450 3.1936 H 0 0 0 0 0 0 -5.6358 1.8227 4.3914 H 0 0 0 0 0 0 -5.8208 1.3648 2.6962 H 0 0 0 0 0 0 -4.1517 2.4418 0.9519 H 0 0 0 0 0 0 -1.7160 2.9502 0.6628 H 0 0 0 0 0 0 -0.2949 3.2370 2.6766 H 0 0 0 0 0 0 -0.0726 3.1680 4.9232 H 0 0 0 0 0 0 0.9390 1.6014 6.3386 H 0 0 0 0 0 0 3.0019 1.7496 7.6867 H 0 0 0 0 0 0 3.1852 3.4367 9.4942 H 0 0 0 0 0 0 -1.8002 4.8566 9.2909 H 0 0 0 0 0 0 -0.6984 6.2036 8.9835 H 0 0 0 0 0 0 -1.5953 5.5180 7.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00033261 > -4.87729 > 0.000103614 > 1 > ZINC00033261-122 $$$$ ZINC00033860 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0547 4.0513 2.6273 C 0 0 0 0 0 0 -0.8306 3.3477 2.0785 C 0 0 0 0 0 0 -0.5696 2.0012 2.4373 C 0 0 0 0 0 0 0.5666 1.3305 1.9354 C 0 0 0 0 0 0 1.4117 2.0447 1.0709 C 0 0 0 0 0 0 1.1678 3.3592 0.6994 C 0 0 0 0 0 0 0.0413 4.0397 1.2042 C 0 0 0 0 0 0 2.2652 3.7500 -0.1987 C 0 0 0 0 0 0 2.5612 4.8871 -0.8646 C 0 0 0 0 0 0 1.7416 6.1038 -0.8512 C 0 0 0 0 0 0 0.5553 6.0721 -1.1789 O 0 0 0 0 0 0 2.4186 7.3833 -0.4801 C 0 0 0 0 0 0 3.7543 7.4204 -0.0068 C 0 0 0 0 0 0 4.3602 8.6470 0.3304 C 0 0 0 0 0 0 3.6418 9.8498 0.1995 C 0 0 0 0 0 0 2.3150 9.8260 -0.2680 C 0 0 0 0 0 0 1.7081 8.6003 -0.6050 C 0 0 0 0 0 0 3.1405 2.5860 -0.2830 C 0 0 0 0 0 0 4.1963 2.4740 -0.9004 O 0 0 0 0 0 0 2.5928 1.6187 0.4624 N 0 0 0 0 0 0 -2.8949 3.9319 1.9428 H 0 0 0 0 0 0 -2.3401 3.6431 3.5973 H 0 0 0 0 0 0 -1.8659 5.1178 2.7545 H 0 0 0 0 0 0 -1.2417 1.4786 3.1029 H 0 0 0 0 0 0 0.7734 0.3069 2.2113 H 0 0 0 0 0 0 -0.1670 5.0647 0.9409 H 0 0 0 0 0 0 3.4710 4.9349 -1.4455 H 0 0 0 0 0 0 4.3332 6.5162 0.1126 H 0 0 0 0 0 0 5.3786 8.6649 0.6915 H 0 0 0 0 0 0 4.1075 10.7898 0.4583 H 0 0 0 0 0 0 1.7607 10.7481 -0.3692 H 0 0 0 0 0 0 0.6879 8.5990 -0.9640 H 0 0 0 0 0 0 2.9890 0.7011 0.5842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00033860 > 13.084 > 0.00012031 > 1 > ZINC00033860-123 $$$$ ZINC00035602 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3229 0.8677 -2.4394 C 0 0 0 0 0 0 -2.9667 0.4842 -1.1326 C 0 0 0 0 0 0 -4.1934 -0.1313 -1.0834 C 0 0 0 0 0 0 -4.7150 -0.3896 0.5524 S 0 0 0 0 0 0 -3.2604 0.3316 1.2074 C 0 0 0 0 0 0 -2.4143 0.7147 0.1814 C 0 0 0 0 0 0 -1.0769 1.3383 0.4534 C 0 0 0 0 0 0 -0.8641 2.1037 1.3881 O 0 0 0 0 0 0 -0.0840 0.9326 -0.3280 N 0 0 0 0 0 0 -3.0279 0.4938 2.5399 N 0 0 0 0 0 0 -3.6741 -0.0137 3.6015 C 0 0 0 0 0 0 -4.6191 -0.8003 3.5515 O 0 0 0 0 0 0 -3.1407 0.4281 4.9055 C 0 0 0 0 0 0 -3.5353 0.1190 6.1787 C 0 0 0 0 0 0 -2.6694 0.8265 7.0593 C 0 0 0 0 0 0 -1.8051 1.5185 6.2593 C 0 0 0 0 0 0 -2.0769 1.2867 4.9455 O 0 0 0 0 0 0 -5.0672 -0.5532 -2.2197 C 0 0 0 0 0 0 -1.6373 0.0949 -2.7860 H 0 0 0 0 0 0 -3.0625 1.0203 -3.2256 H 0 0 0 0 0 0 -1.7690 1.8033 -2.3586 H 0 0 0 0 0 0 -0.2661 0.2444 -1.0390 H 0 0 0 0 0 0 0.8394 1.2912 -0.1486 H 0 0 0 0 0 0 -2.2511 1.0983 2.7807 H 0 0 0 0 0 0 -4.3539 -0.5401 6.4308 H 0 0 0 0 0 0 -2.6787 0.8289 8.1397 H 0 0 0 0 0 0 -0.9790 2.1894 6.4486 H 0 0 0 0 0 0 -4.5074 -1.1435 -2.9452 H 0 0 0 0 0 0 -5.9008 -1.1629 -1.8697 H 0 0 0 0 0 0 -5.4825 0.3148 -2.7319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00035602 > -4.1464 > 5.61257e-05 > 1 > ZINC00035602-124 $$$$ ZINC00036068 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.4019 1.3715 -1.5277 C 0 0 0 0 0 0 2.1903 1.0707 -0.8564 O 0 0 0 0 0 0 1.1412 1.8806 -1.0202 C 0 0 0 0 0 0 1.1474 2.8866 -1.7273 O 0 0 0 0 0 0 0.0971 1.3706 -0.2685 N 0 0 0 0 0 0 -1.2254 1.8666 -0.1195 C 0 0 0 0 0 0 -1.6579 3.1220 -0.6106 C 0 0 0 0 0 0 -2.9865 3.5445 -0.4124 C 0 0 0 0 0 0 -3.9003 2.7236 0.2802 C 0 0 0 0 0 0 -3.4716 1.4742 0.7730 C 0 0 0 0 0 0 -2.1431 1.0518 0.5765 C 0 0 0 0 0 0 -5.3351 3.1779 0.4931 C 0 0 0 0 0 0 -5.6792 3.3866 1.9580 C 0 0 0 0 0 0 -6.6560 2.5968 2.5938 C 0 0 0 0 0 0 -6.9327 2.8316 3.9522 C 0 0 0 0 0 0 -6.3082 3.7774 4.6788 N 0 0 0 0 0 0 -5.3722 4.5298 4.0693 C 0 0 0 0 0 0 -5.0260 4.3762 2.7159 C 0 0 0 0 0 0 3.7834 2.3465 -1.2214 H 0 0 0 0 0 0 4.1552 0.6204 -1.2913 H 0 0 0 0 0 0 3.2549 1.3800 -2.6085 H 0 0 0 0 0 0 0.3266 0.5153 0.2101 H 0 0 0 0 0 0 -0.9906 3.7856 -1.1387 H 0 0 0 0 0 0 -3.2949 4.5067 -0.7946 H 0 0 0 0 0 0 -4.1599 0.8385 1.3113 H 0 0 0 0 0 0 -1.8365 0.0925 0.9667 H 0 0 0 0 0 0 -5.5176 4.1098 -0.0430 H 0 0 0 0 0 0 -6.0040 2.4372 0.0539 H 0 0 0 0 0 0 -7.1875 1.8221 2.0614 H 0 0 0 0 0 0 -7.6763 2.2430 4.4689 H 0 0 0 0 0 0 -4.8849 5.2770 4.6781 H 0 0 0 0 0 0 -4.2620 5.0003 2.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00036068 > -35.7595 > 0.000116262 > 1 > ZINC00036068-125 $$$$ ZINC00036704 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4044 4.5540 -5.5059 C 0 0 0 0 0 0 -0.3675 4.2219 -4.5944 O 0 0 0 0 0 0 -0.4220 4.7561 -3.3258 C 0 0 0 0 0 0 -1.4456 5.6205 -2.8678 C 0 0 0 0 0 0 -1.4181 6.1115 -1.5496 C 0 0 0 0 0 0 -0.3751 5.7489 -0.6794 C 0 0 0 0 0 0 0.6636 4.8992 -1.1195 C 0 0 0 0 0 0 0.6193 4.4089 -2.4425 C 0 0 0 0 0 0 1.7744 4.5286 -0.2267 C 0 0 0 0 0 0 2.6286 5.4294 0.4706 C 0 0 0 0 0 0 3.5253 4.7824 1.2008 N 0 0 0 0 0 0 3.8088 2.7383 1.3901 H 0 0 0 0 0 0 3.2738 3.4771 0.9541 N 0 0 0 0 0 0 2.2237 3.2760 0.0862 C 0 0 0 0 0 0 1.7699 1.9607 -0.3085 C 0 0 0 0 0 0 2.5335 0.9025 -0.7319 C 0 0 0 0 0 0 1.7635 -0.2626 -1.0215 C 0 0 0 0 0 0 0.4230 -0.0796 -0.8038 C 0 0 0 0 0 0 0.0790 1.5317 -0.2363 S 0 0 0 0 0 0 -0.3929 6.2098 0.6036 O 0 0 0 0 0 0 -1.2198 4.0559 -6.4576 H 0 0 0 0 0 0 -2.3770 4.2197 -5.1423 H 0 0 0 0 0 0 -1.4384 5.6274 -5.6970 H 0 0 0 0 0 0 -2.2646 5.9188 -3.5031 H 0 0 0 0 0 0 -2.2059 6.7626 -1.2003 H 0 0 0 0 0 0 1.4023 3.7528 -2.7932 H 0 0 0 0 0 0 2.6178 6.5104 0.4774 H 0 0 0 0 0 0 3.6069 0.9272 -0.8524 H 0 0 0 0 0 0 2.2139 -1.1795 -1.3747 H 0 0 0 0 0 0 -0.3845 -0.7850 -0.9412 H 0 0 0 0 0 0 0.2551 5.7750 1.1386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00036704 > 6.70263 > 7.9684e-05 > 1 > ZINC00036704-126 $$$$ ZINC00037306 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.8233 6.4780 0.0622 C 0 0 0 0 0 0 7.1223 5.1367 0.0122 C 0 0 0 0 0 0 7.8508 3.9195 -0.0788 C 0 0 0 0 0 0 7.2292 2.6927 -0.1238 C 0 0 0 0 0 0 5.8723 2.6331 -0.0791 N 0 0 0 0 0 0 5.0002 1.5613 -0.1068 C 0 0 0 0 0 0 3.7299 2.0713 -0.0341 C 0 0 0 0 0 0 3.7884 3.4606 0.0409 N 0 0 0 0 0 0 5.0755 3.7916 0.0127 C 0 0 0 0 0 0 5.7451 5.0406 0.0574 C 0 0 0 0 0 0 2.4433 1.3636 -0.0272 C 0 0 0 0 0 0 2.4083 -0.0497 -0.0542 C 0 0 0 0 0 0 1.1785 -0.7385 -0.0543 C 0 0 0 0 0 0 -0.0250 -0.0131 -0.0264 C 0 0 0 0 0 0 -0.0027 1.3909 0.0236 C 0 0 0 0 0 0 1.2242 2.0790 0.0112 C 0 0 0 0 0 0 -1.1855 2.0642 0.1135 O 0 0 0 0 0 0 -1.2278 -0.6499 -0.0795 O 0 0 0 0 0 0 7.9516 6.7984 1.0965 H 0 0 0 0 0 0 8.8072 6.4228 -0.4044 H 0 0 0 0 0 0 7.2448 7.2380 -0.4640 H 0 0 0 0 0 0 8.9367 3.9516 -0.1140 H 0 0 0 0 0 0 7.7638 1.7531 -0.1936 H 0 0 0 0 0 0 5.3746 0.5546 -0.1763 H 0 0 0 0 0 0 5.1265 5.9271 0.1294 H 0 0 0 0 0 0 3.3273 -0.6142 -0.0808 H 0 0 0 0 0 0 1.1590 -1.8177 -0.0895 H 0 0 0 0 0 0 1.2313 3.1588 0.0443 H 0 0 0 0 0 0 -1.7660 1.6324 0.7226 H 0 0 0 0 0 0 -1.8579 -0.0989 -0.5213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00037306 > -20.2036 > 0.000106161 > 1 > ZINC00037306-127 $$$$ ZINC00037306 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.8063 6.4564 0.2478 C 0 0 0 0 0 0 7.0954 5.1294 0.0713 C 0 0 0 0 0 0 7.8073 3.9460 -0.2910 C 0 0 0 0 0 0 7.1759 2.7293 -0.4540 C 0 0 0 0 0 0 5.8186 2.6809 -0.2550 N 0 0 0 0 0 0 5.0282 1.5577 -0.3709 C 0 0 0 0 0 0 3.7696 2.0396 -0.0797 C 0 0 0 0 0 0 5.1457 3.7641 0.0805 C 0 0 0 0 0 0 5.7279 5.0064 0.2578 C 0 0 0 0 0 0 2.4703 1.3681 -0.0126 C 0 0 0 0 0 0 2.4027 -0.0096 0.2950 C 0 0 0 0 0 0 1.1575 -0.6666 0.3651 C 0 0 0 0 0 0 -0.0275 0.0515 0.1253 C 0 0 0 0 0 0 0.0314 1.4257 -0.1619 C 0 0 0 0 0 0 1.2723 2.0818 -0.2442 C 0 0 0 0 0 0 -1.1259 2.1213 -0.3315 O 0 0 0 0 0 0 -1.2360 -0.5763 0.1510 O 0 0 0 0 0 0 8.0872 6.6017 1.2916 H 0 0 0 0 0 0 8.7135 6.4978 -0.3564 H 0 0 0 0 0 0 7.1688 7.2881 -0.0546 H 0 0 0 0 0 0 8.8841 3.9991 -0.4442 H 0 0 0 0 0 0 7.6842 1.8081 -0.7291 H 0 0 0 0 0 0 5.3707 0.5656 -0.6378 H 0 0 0 0 0 0 5.1121 5.8555 0.5366 H 0 0 0 0 0 0 3.3028 -0.5754 0.4857 H 0 0 0 0 0 0 1.1096 -1.7219 0.5950 H 0 0 0 0 0 0 1.2832 3.1327 -0.4890 H 0 0 0 0 0 0 -1.8463 1.6865 0.1052 H 0 0 0 0 0 0 -1.7821 -0.3416 -0.5858 H 0 0 0 0 0 0 3.8686 3.4058 0.2017 N 0 3 0 0 0 0 3.0904 3.9943 0.4673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 10 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 30 2 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00037306 > 15.1104 > 0.00013063 > 1 > ZINC00037306-128 $$$$ ZINC00038485 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.5611 7.7639 0.9689 C 0 0 0 0 0 0 2.2196 8.2854 0.4732 C 0 0 0 0 0 0 1.9711 9.6730 0.5581 C 0 0 0 0 0 0 0.7484 10.2119 0.1192 C 0 0 0 0 0 0 -0.2383 9.3664 -0.4158 C 0 0 0 0 0 0 -0.0015 7.9822 -0.5060 C 0 0 0 0 0 0 1.2197 7.4226 -0.0583 C 0 0 0 0 0 0 1.4297 5.9367 -0.1842 C 0 0 0 0 0 0 2.4737 5.4755 -0.6402 O 0 0 0 0 0 0 0.3966 5.2042 0.2648 N 0 0 0 0 0 0 0.2301 3.7923 0.2891 C 0 0 0 0 0 0 -1.0856 3.3019 0.4241 C 0 0 0 0 0 0 -1.3294 1.9172 0.4686 C 0 0 0 0 0 0 -0.2564 1.0102 0.3882 C 0 0 0 0 0 0 1.0727 1.4777 0.2684 C 0 0 0 0 0 0 1.3053 2.8723 0.2226 C 0 0 0 0 0 0 2.1987 0.5240 0.1985 N 0 3 0 0 0 0 1.9392 -0.6755 0.1919 O 0 0 0 0 0 0 3.3401 0.9708 0.1568 O 0 5 0 0 0 0 4.1656 7.4162 0.1303 H 0 0 0 0 0 0 4.1261 8.5388 1.4873 H 0 0 0 0 0 0 3.4263 6.9343 1.6634 H 0 0 0 0 0 0 2.7230 10.3370 0.9603 H 0 0 0 0 0 0 0.5722 11.2758 0.1861 H 0 0 0 0 0 0 -1.1725 9.7819 -0.7656 H 0 0 0 0 0 0 -0.7631 7.3526 -0.9433 H 0 0 0 0 0 0 -0.3822 5.7557 0.5864 H 0 0 0 0 0 0 -1.9228 3.9825 0.4869 H 0 0 0 0 0 0 -2.3408 1.5488 0.5649 H 0 0 0 0 0 0 -0.4547 -0.0518 0.4244 H 0 0 0 0 0 0 2.3257 3.2170 0.1435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00038485 > 22.3647 > 0.000124171 > 1 > ZINC00038485-129 $$$$ ZINC00038744 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 9.8086 -0.4463 -0.0421 C 0 0 0 0 0 0 8.3936 -0.9596 -0.1041 C 0 0 0 0 0 0 8.1121 -2.3040 -0.1082 C 0 0 0 0 0 0 6.4013 -2.6013 -0.1138 S 0 0 0 0 0 0 6.0325 -0.8906 -0.1165 C 0 0 0 0 0 0 7.1998 -0.1482 -0.1514 C 0 0 0 0 0 0 7.1747 1.3525 -0.1982 C 0 0 0 0 0 0 6.3103 2.0317 0.3478 O 0 0 0 0 0 0 8.0921 1.9212 -0.9700 N 0 0 0 0 0 0 4.7683 -0.3874 -0.0665 N 0 0 0 0 0 0 3.5904 -0.9794 -0.3228 C 0 0 0 0 0 0 3.4441 -2.1614 -0.6308 O 0 0 0 0 0 0 2.3935 -0.0865 -0.1453 C 0 0 0 0 0 0 1.1581 -0.6443 0.2527 C 0 0 0 0 0 0 0.0212 0.1721 0.4126 C 0 0 0 0 0 0 0.1080 1.5554 0.1670 C 0 0 0 0 0 0 1.3299 2.1203 -0.2447 C 0 0 0 0 0 0 2.4672 1.3041 -0.4054 C 0 0 0 0 0 0 9.0673 -3.4530 -0.0919 C 0 0 0 0 0 0 10.4807 -1.1673 0.4235 H 0 0 0 0 0 0 10.1991 -0.2370 -1.0377 H 0 0 0 0 0 0 9.8831 0.4645 0.5525 H 0 0 0 0 0 0 8.7418 1.3404 -1.4731 H 0 0 0 0 0 0 8.0808 2.9234 -1.0658 H 0 0 0 0 0 0 4.7077 0.5913 0.1812 H 0 0 0 0 0 0 1.0843 -1.7074 0.4371 H 0 0 0 0 0 0 -0.9173 -0.2654 0.7212 H 0 0 0 0 0 0 -0.7642 2.1814 0.2885 H 0 0 0 0 0 0 1.3942 3.1807 -0.4415 H 0 0 0 0 0 0 3.3900 1.7592 -0.7363 H 0 0 0 0 0 0 9.5713 -3.5242 0.8720 H 0 0 0 0 0 0 8.5503 -4.3970 -0.2671 H 0 0 0 0 0 0 9.8254 -3.3425 -0.8673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00038744 > -4.20702 > 0.000121643 > 1 > ZINC00038744-130 $$$$ ZINC00041863 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.2572 2.7474 4.0390 C 0 0 0 0 0 0 5.1325 3.1783 3.1201 C 0 0 0 0 0 0 4.3342 4.2905 3.4494 C 0 0 0 0 0 0 3.2892 4.6890 2.5941 C 0 0 0 0 0 0 3.0187 3.9780 1.3996 C 0 0 0 0 0 0 3.8214 2.8562 1.0829 C 0 0 0 0 0 0 4.8715 2.4630 1.9353 C 0 0 0 0 0 0 3.5796 2.1290 -0.0447 O 0 0 0 0 0 0 2.4026 1.4411 -0.0132 C 0 0 0 0 0 0 2.4399 0.0334 0.0269 C 0 0 0 0 0 0 1.2450 -0.7060 0.0864 C 0 0 0 0 0 0 0.0082 -0.0353 0.0982 C 0 0 0 0 0 0 -0.0299 1.3709 0.0536 C 0 0 0 0 0 0 1.1646 2.1251 0.0075 C 0 0 0 0 0 0 1.0769 3.6260 -0.1120 C 0 0 0 0 0 0 0.1180 4.0946 -0.7331 O 0 0 0 0 0 0 1.9820 4.4289 0.5182 N 0 0 0 0 0 0 1.8021 5.8824 0.3810 C 0 0 0 0 0 0 -1.1323 -0.7338 0.1465 N 0 0 0 0 0 0 5.8892 2.0302 4.7731 H 0 0 0 0 0 0 7.0636 2.2783 3.4745 H 0 0 0 0 0 0 6.6743 3.6021 4.5723 H 0 0 0 0 0 0 4.5201 4.8446 4.3585 H 0 0 0 0 0 0 2.6926 5.5454 2.8725 H 0 0 0 0 0 0 5.4700 1.6024 1.6746 H 0 0 0 0 0 0 3.3903 -0.4789 0.0187 H 0 0 0 0 0 0 1.2898 -1.7845 0.1217 H 0 0 0 0 0 0 -0.9798 1.8868 0.0476 H 0 0 0 0 0 0 1.5559 6.1637 -0.6447 H 0 0 0 0 0 0 0.9959 6.2284 1.0286 H 0 0 0 0 0 0 2.7096 6.4306 0.6349 H 0 0 0 0 0 0 -2.0181 -0.2744 -0.0103 H 0 0 0 0 0 0 -1.1289 -1.7345 0.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00041863 > 22.0338 > 9.10629e-05 > 1 > ZINC00041863-131 $$$$ ZINC00043835 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.5543 -4.9255 -0.0087 C 0 0 0 0 0 0 -4.7510 -3.6409 0.0001 C 0 0 0 0 0 0 -5.4193 -2.3946 0.0555 C 0 0 0 0 0 0 -4.6805 -1.1934 0.0669 C 0 0 0 0 0 0 -3.2802 -1.2746 0.0236 C 0 0 0 0 0 0 -2.5835 -2.4999 -0.0299 C 0 0 0 0 0 0 -3.3372 -3.6925 -0.0406 C 0 0 0 0 0 0 -1.2250 -2.2570 -0.0619 N 0 0 0 0 0 0 -1.1482 -0.9117 -0.0276 C 0 0 0 0 0 0 -2.3525 -0.2531 0.0249 O 0 0 0 0 0 0 0.0775 -0.1000 -0.0406 C 0 0 0 0 0 0 -0.0264 1.3102 0.0004 C 0 0 0 0 0 0 1.1250 2.1196 -0.0106 C 0 0 0 0 0 0 2.3999 1.5286 -0.0627 C 0 0 0 0 0 0 2.5199 0.1287 -0.1038 C 0 0 0 0 0 0 1.3723 -0.6867 -0.0932 C 0 0 0 0 0 0 1.5558 -2.0399 -0.1348 O 0 0 0 0 0 0 1.0080 3.4530 0.0287 N 0 0 0 0 0 0 -5.7482 -5.2562 1.0121 H 0 0 0 0 0 0 -6.5122 -4.7830 -0.5102 H 0 0 0 0 0 0 -5.0197 -5.7196 -0.5309 H 0 0 0 0 0 0 -6.5003 -2.3579 0.0900 H 0 0 0 0 0 0 -5.1700 -0.2325 0.1084 H 0 0 0 0 0 0 -2.8166 -4.6369 -0.0794 H 0 0 0 0 0 0 -0.9998 1.7756 0.0406 H 0 0 0 0 0 0 3.2931 2.1358 -0.0717 H 0 0 0 0 0 0 3.4995 -0.3246 -0.1438 H 0 0 0 0 0 0 0.7146 -2.4944 -0.1233 H 0 0 0 0 0 0 0.1084 3.9104 0.0663 H 0 0 0 0 0 0 1.8175 4.0572 0.0217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00043835 > 7.01774 > 0.0001514 > 1 > ZINC00043835-132 $$$$ ZINC00043917 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.2380 1.0867 -2.4029 C 0 0 0 0 0 0 -2.6831 0.1698 -1.2934 C 0 0 1 0 0 0 -1.7534 -0.2914 -1.6297 H 0 0 0 0 0 0 -2.4313 0.9540 0.0209 C 0 0 1 0 0 0 -3.2685 1.6380 0.1593 H 0 0 0 0 0 0 -2.4831 0.0704 1.2627 C 0 0 0 0 0 0 -2.1942 0.6220 2.5357 C 0 0 0 0 0 0 -2.2132 -0.2348 3.6464 C 0 0 0 0 0 0 -2.5036 -1.5765 3.5199 C 0 0 0 0 0 0 -2.8049 -2.1493 2.2747 C 0 0 0 0 0 0 -2.8101 -1.3080 1.1383 C 0 0 0 0 0 0 -3.1218 -1.8586 -0.0799 O 0 0 0 0 0 0 -3.6675 -0.9922 -1.0203 C 0 0 2 0 0 0 -4.6236 -0.6211 -0.6426 H 0 0 0 0 0 0 -3.9348 -1.6975 -2.2091 O 0 0 0 0 0 0 -2.4466 -2.1715 4.7386 O 0 0 0 0 0 0 -2.1038 -1.1550 5.6455 C 0 0 0 0 0 0 -1.9636 0.0560 4.9480 O 0 0 0 0 0 0 -1.1308 1.7586 -0.0551 C 0 0 0 0 0 0 0.1065 1.0775 -0.0055 C 0 0 0 0 0 0 1.3201 1.7869 -0.0738 C 0 0 0 0 0 0 1.3067 3.1883 -0.1947 C 0 0 0 0 0 0 0.0807 3.8775 -0.2473 C 0 0 0 0 0 0 -1.1370 3.1698 -0.1785 C 0 0 0 0 0 0 -2.3100 3.8659 -0.2350 O 0 0 0 0 0 0 -2.5659 1.9252 -2.5856 H 0 0 0 0 0 0 -3.3486 0.5540 -3.3475 H 0 0 0 0 0 0 -4.2113 1.4964 -2.1329 H 0 0 0 0 0 0 -1.9497 1.6678 2.6509 H 0 0 0 0 0 0 -3.0355 -3.2004 2.1908 H 0 0 0 0 0 0 -4.4616 -2.4473 -1.9794 H 0 0 0 0 0 0 -1.1624 -1.4050 6.1362 H 0 0 0 0 0 0 -2.8875 -1.0555 6.3974 H 0 0 0 0 0 0 0.1232 0.0010 0.0895 H 0 0 0 0 0 0 2.2595 1.2544 -0.0329 H 0 0 0 0 0 0 2.2372 3.7344 -0.2475 H 0 0 0 0 0 0 0.0884 4.9531 -0.3413 H 0 0 0 0 0 0 -2.1890 4.7985 -0.3230 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 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 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 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 30 1 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 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 24 2 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 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 M END > ZINC00043917 > 2_S_13_4_1_3 > 4_R_6_19_2_5 > 13_S_12_15_2_14 > 12.1841 > 0.000147678 > 1 > 2_S_13_4_1_3 > 4_R_6_19_2_5 > 13_S_12_15_2_14 > 2_S_13_4_1_3 > 4_R_6_19_2_5 > 13_S_12_15_2_14 > ZINC00043917-133 $$$$ ZINC00044411 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.1778 3.3446 -0.2476 C 0 0 0 0 0 0 1.2939 1.9264 -0.2754 C 0 0 0 0 0 0 0.1823 1.0576 -0.1347 C 0 0 0 0 0 0 -1.0332 1.7323 0.0343 C 0 0 0 0 0 0 -1.1489 3.1456 0.0620 C 0 0 0 0 0 0 -0.0598 4.0150 -0.0766 C 0 0 0 0 0 0 -2.6042 3.6069 0.2543 C 0 0 2 0 0 0 -3.1262 2.9452 1.5214 C 0 0 0 0 0 0 -3.6866 3.6042 2.6305 C 0 0 0 0 0 0 -4.1333 2.8275 3.7217 C 0 0 0 0 0 0 -4.0180 1.4181 3.6940 C 0 0 0 0 0 0 -3.4545 0.7675 2.5748 C 0 0 0 0 0 0 -3.0120 1.5516 1.4941 C 0 0 0 0 0 0 -2.3935 1.0335 0.2038 C 0 0 1 0 0 0 -3.3013 1.4853 -0.9791 C 0 0 2 0 0 0 -2.7711 1.2300 -1.8983 H 0 0 0 0 0 0 -3.4301 3.0599 -0.9483 C 0 0 1 0 0 0 -2.9513 3.4336 -1.8551 H 0 0 0 0 0 0 -4.8700 3.6239 -0.9673 C 0 0 0 0 0 0 -4.8520 5.0318 -1.1016 O 0 0 0 0 0 0 -4.6305 0.6961 -1.0245 C 0 0 0 0 0 0 -4.3844 -0.6840 -1.2135 O 0 0 0 0 0 0 2.0732 3.9381 -0.3611 H 0 0 0 0 0 0 2.2735 1.4913 -0.4092 H 0 0 0 0 0 0 0.2650 -0.0192 -0.1553 H 0 0 0 0 0 0 -0.1533 5.0909 -0.0549 H 0 0 0 0 0 0 -2.6532 4.6940 0.3281 H 0 0 0 0 0 0 -3.7713 4.6811 2.6462 H 0 0 0 0 0 0 -4.5628 3.3140 4.5853 H 0 0 0 0 0 0 -4.3600 0.8350 4.5366 H 0 0 0 0 0 0 -3.3629 -0.3086 2.5482 H 0 0 0 0 0 0 -2.2649 -0.0492 0.2350 H 0 0 0 0 0 0 -5.4296 3.2322 -1.8161 H 0 0 0 0 0 0 -5.4119 3.3516 -0.0601 H 0 0 0 0 0 0 -5.7412 5.3560 -1.0967 H 0 0 0 0 0 0 -5.2064 0.8412 -0.1091 H 0 0 0 0 0 0 -5.2491 1.0243 -1.8592 H 0 0 0 0 0 0 -5.2091 -1.1482 -1.2238 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 4 1 0 0 0 3 25 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 17 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 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 1 0 0 0 19 33 1 0 0 0 19 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 > ZINC00044411 > 15_R_21_17_14_16 > 17_S_19_15_7_18 > 60.5894 > 0.000109015 > 1 > 7_ANS_5_8_17_27 > 14_ANR_4_13_15_32 > 15_R_21_17_14_16 > 17_S_19_15_7_18 > 7_ANS_5_8_17_27 > 14_ANR_4_13_15_32 > 15_R_21_17_14_16 > 17_S_19_15_7_18 > ZINC00044411-134 $$$$ ZINC00047506 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.9355 1.8678 -2.1516 C 0 0 0 0 0 0 -1.5413 1.6691 -1.5943 C 0 0 0 0 0 0 -1.0174 2.5770 -0.6550 C 0 0 0 0 0 0 0.2780 2.3918 -0.1357 C 0 0 0 0 0 0 1.0737 1.2878 -0.5344 C 0 0 0 0 0 0 0.5361 0.3926 -1.4924 C 0 0 0 0 0 0 -0.7590 0.5766 -2.0130 C 0 0 0 0 0 0 2.5036 1.0607 0.0058 C 0 0 1 0 0 0 2.6657 1.4249 1.4972 C 0 0 0 0 0 0 2.5859 2.5527 1.9843 O 0 0 0 0 0 0 2.9320 0.3204 2.1799 N 0 0 0 0 0 0 2.9971 -0.7488 1.3993 C 0 0 0 0 0 0 3.2324 -1.8935 1.7649 O 0 0 0 0 0 0 2.7729 -0.3664 0.1438 N 0 0 0 0 0 0 3.5646 1.7861 -0.8452 C 0 0 0 0 0 0 3.4670 3.1824 -1.0565 C 0 0 0 0 0 0 4.4197 3.8662 -1.8355 C 0 0 0 0 0 0 5.4876 3.1621 -2.4197 C 0 0 0 0 0 0 5.6001 1.7741 -2.2225 C 0 0 0 0 0 0 4.6468 1.0903 -1.4430 C 0 0 0 0 0 0 -3.6663 1.3513 -1.5290 H 0 0 0 0 0 0 -3.1958 2.9262 -2.1814 H 0 0 0 0 0 0 -3.0093 1.4757 -3.1664 H 0 0 0 0 0 0 -1.6048 3.4238 -0.3297 H 0 0 0 0 0 0 0.6457 3.1201 0.5717 H 0 0 0 0 0 0 1.1160 -0.4448 -1.8492 H 0 0 0 0 0 0 -1.1467 -0.1231 -2.7397 H 0 0 0 0 0 0 3.0796 0.2989 3.1735 H 0 0 0 0 0 0 2.7581 -1.0039 -0.6327 H 0 0 0 0 0 0 2.6576 3.7440 -0.6130 H 0 0 0 0 0 0 4.3299 4.9328 -1.9831 H 0 0 0 0 0 0 6.2193 3.6864 -3.0173 H 0 0 0 0 0 0 6.4206 1.2322 -2.6704 H 0 0 0 0 0 0 4.7703 0.0256 -1.3151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00047506 > 8_S_14_9_5_15 > 0.542934 > 0.000105931 > 1 > 8_S_14_9_5_15 > 8_S_14_9_5_15 > ZINC00047506-135 $$$$ ZINC00049352 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8049 3.0463 0.1716 C 0 0 0 0 0 0 -2.4248 3.6972 0.2064 C 0 0 0 0 0 0 -2.3981 5.1311 0.0159 C 0 0 0 0 0 0 -1.2475 5.8152 0.0426 C 0 0 0 0 0 0 -0.0228 5.1364 0.2509 N 0 0 0 0 0 0 0.0556 3.7792 0.4276 C 0 0 0 0 0 0 1.1726 3.2550 0.5649 O 0 0 0 0 0 0 -1.2451 3.0317 0.4153 C 0 0 0 0 0 0 -1.2135 1.5515 0.6260 C 0 0 0 0 0 0 -2.1770 0.7949 0.5630 O 0 0 0 0 0 0 -0.0546 0.9677 0.9210 N 0 0 0 0 0 0 1.1846 5.8973 0.2318 C 0 0 0 0 0 0 1.7068 6.3790 -0.9904 C 0 0 0 0 0 0 2.9015 7.1254 -1.0018 C 0 0 0 0 0 0 3.5773 7.3916 0.2053 C 0 0 0 0 0 0 3.0579 6.9127 1.4244 C 0 0 0 0 0 0 1.8640 6.1670 1.4404 C 0 0 0 0 0 0 1.3653 5.7239 2.6194 F 0 0 0 0 0 0 -1.2224 7.3351 -0.1036 C 0 0 0 0 0 0 -4.0167 2.5337 1.1108 H 0 0 0 0 0 0 -4.5969 3.7797 0.0195 H 0 0 0 0 0 0 -3.8727 2.3242 -0.6431 H 0 0 0 0 0 0 -3.3262 5.6665 -0.1305 H 0 0 0 0 0 0 -0.0319 -0.0276 1.0683 H 0 0 0 0 0 0 0.7845 1.5439 0.9518 H 0 0 0 0 0 0 1.1926 6.1740 -1.9183 H 0 0 0 0 0 0 3.3010 7.4918 -1.9369 H 0 0 0 0 0 0 4.4945 7.9627 0.1975 H 0 0 0 0 0 0 3.5720 7.1158 2.3521 H 0 0 0 0 0 0 -0.9230 7.6188 -1.1128 H 0 0 0 0 0 0 -2.2117 7.7564 0.0780 H 0 0 0 0 0 0 -0.5466 7.8087 0.6095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00049352 > 47.951 > 8.7389e-05 > 1 > ZINC00049352-136 $$$$ ZINC00050462 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.3721 2.8323 3.5308 C 0 0 0 0 0 0 4.7010 2.6570 2.2922 O 0 0 0 0 0 0 5.4604 2.5997 1.1417 C 0 0 0 0 0 0 6.8776 2.6099 1.1270 C 0 0 0 0 0 0 7.5808 2.5303 -0.0907 C 0 0 0 0 0 0 6.8812 2.4366 -1.3076 C 0 0 0 0 0 0 5.4749 2.4265 -1.3081 C 0 0 0 0 0 0 4.7681 2.5126 -0.0883 C 0 0 0 0 0 0 3.3504 2.5078 -0.0891 N 0 0 0 0 0 0 2.5961 3.6071 0.1651 C 0 0 0 0 0 0 2.9549 4.7737 0.3330 O 0 0 0 0 0 0 1.1844 3.1487 0.1543 C 0 0 0 0 0 0 -0.0073 3.8663 0.3464 C 0 0 0 0 0 0 -1.2162 3.1327 0.2708 C 0 0 0 0 0 0 -1.2064 1.7352 0.0110 C 0 0 0 0 0 0 0.0133 1.0430 -0.1790 C 0 0 0 0 0 0 1.1920 1.8007 -0.0968 C 0 0 0 0 0 0 2.6064 1.3853 -0.2476 C 0 0 0 0 0 0 2.9796 0.2385 -0.4985 O 0 0 0 0 0 0 -2.3622 1.0647 -0.0562 N 0 0 0 0 0 0 4.6360 2.9020 4.3315 H 0 0 0 0 0 0 6.0228 1.9859 3.7544 H 0 0 0 0 0 0 5.9575 3.7528 3.5406 H 0 0 0 0 0 0 7.4516 2.6735 2.0383 H 0 0 0 0 0 0 8.6611 2.5374 -0.0900 H 0 0 0 0 0 0 7.4230 2.3718 -2.2403 H 0 0 0 0 0 0 4.9447 2.3531 -2.2467 H 0 0 0 0 0 0 0.0041 4.9291 0.5424 H 0 0 0 0 0 0 -2.1521 3.6534 0.4134 H 0 0 0 0 0 0 0.0549 -0.0184 -0.3793 H 0 0 0 0 0 0 -2.3883 0.0646 -0.1959 H 0 0 0 0 0 0 -3.2491 1.5155 0.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00050462 > 31.6894 > 6.59142e-05 > 1 > ZINC00050462-137 $$$$ ZINC00050837 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.2213 -3.0433 0.0053 C 0 0 0 0 0 0 -1.0514 -2.4454 -0.0096 C 0 0 0 0 0 0 -1.1698 -1.0435 0.0441 C 0 0 0 0 0 0 -0.0195 -0.2230 0.1104 C 0 0 0 0 0 0 1.2610 -0.8336 0.1342 C 0 0 0 0 0 0 1.3734 -2.2391 0.0775 C 0 0 0 0 0 0 2.5264 -0.0017 0.2183 C 0 0 0 0 0 0 2.2692 1.3941 0.7950 C 0 0 0 0 0 0 1.0989 2.1233 0.0852 C 0 0 1 0 0 0 1.3489 2.1534 -0.9743 H 0 0 0 0 0 0 -0.1887 1.2606 0.1690 C 0 0 0 0 0 0 -1.3019 1.7854 0.2257 O 0 0 0 0 0 0 0.9417 3.6151 0.5431 C 0 0 1 0 0 0 -0.0179 4.4354 -0.2948 C 0 0 0 0 0 0 0.0257 4.6863 -1.6779 C 0 0 0 0 0 0 -0.9886 5.4969 -2.2373 C 0 0 0 0 0 0 -2.0118 6.0409 -1.4212 C 0 0 0 0 0 0 -2.0373 5.7887 -0.0308 C 0 0 0 0 0 0 -1.0185 4.9807 0.5006 C 0 0 0 0 0 0 -0.8120 4.5934 1.8253 N 0 0 0 0 0 0 0.2663 3.8098 1.9284 C 0 0 0 0 0 0 0.7046 3.3496 2.9791 O 0 0 0 0 0 0 2.2132 4.2460 0.5518 O 0 0 0 0 0 0 0.3138 -4.1190 -0.0356 H 0 0 0 0 0 0 -1.9381 -3.0606 -0.0615 H 0 0 0 0 0 0 -2.1550 -0.5977 0.0327 H 0 0 0 0 0 0 2.3470 -2.7080 0.0920 H 0 0 0 0 0 0 3.2686 -0.5198 0.8276 H 0 0 0 0 0 0 2.9473 0.0815 -0.7847 H 0 0 0 0 0 0 2.0502 1.3095 1.8605 H 0 0 0 0 0 0 3.1940 1.9659 0.7226 H 0 0 0 0 0 0 0.8135 4.2721 -2.2902 H 0 0 0 0 0 0 -0.9833 5.7034 -3.2982 H 0 0 0 0 0 0 -2.7801 6.6561 -1.8668 H 0 0 0 0 0 0 -2.8149 6.2032 0.5944 H 0 0 0 0 0 0 -1.4167 4.8447 2.5900 H 0 0 0 0 0 0 2.0998 5.0742 0.9940 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 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 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 34 1 0 0 0 18 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 21 22 2 0 0 0 23 37 1 0 0 0 M END > ZINC00050837 > 9_R_11_13_8_10 > 13_R_23_21_14_9 > 34.4342 > 9.89472e-05 > 1 > 9_R_11_13_8_10 > 13_R_23_21_14_9 > 9_R_11_13_8_10 > 13_R_23_21_14_9 > ZINC00050837-138 $$$$ ZINC00050838 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.5264 1.7637 0.0006 C 0 0 0 0 0 0 -0.3457 1.0122 0.1380 C 0 0 0 0 0 0 0.9015 1.6641 0.1770 C 0 0 0 0 0 0 0.9844 3.0726 0.0764 C 0 0 0 0 0 0 -0.2116 3.8250 -0.0530 C 0 0 0 0 0 0 -1.4586 3.1658 -0.0941 C 0 0 0 0 0 0 -0.1808 5.3382 -0.1510 C 0 0 0 0 0 0 1.1080 5.9336 0.4245 C 0 0 0 0 0 0 2.3811 5.2538 -0.1429 C 0 0 2 0 0 0 2.3285 5.3514 -1.2263 H 0 0 0 0 0 0 2.3275 3.7259 0.1251 C 0 0 0 0 0 0 3.3582 3.0780 0.3145 O 0 0 0 0 0 0 3.7044 5.9698 0.2999 C 0 0 2 0 0 0 4.9499 5.4996 -0.4238 C 0 0 0 0 0 0 5.2100 5.5022 -1.8058 C 0 0 0 0 0 0 6.4618 5.0146 -2.2462 C 0 0 0 0 0 0 7.4224 4.5442 -1.3161 C 0 0 0 0 0 0 7.1512 4.5569 0.0710 C 0 0 0 0 0 0 5.9005 5.0463 0.4828 C 0 0 0 0 0 0 5.3955 5.1738 1.7775 N 0 0 0 0 0 0 4.1560 5.6743 1.7565 C 0 0 0 0 0 0 3.4806 5.9244 2.7511 O 0 0 0 0 0 0 3.5656 7.3722 0.1305 O 0 0 0 0 0 0 -2.4843 1.2649 -0.0293 H 0 0 0 0 0 0 -0.3949 -0.0644 0.2144 H 0 0 0 0 0 0 1.8010 1.0734 0.2839 H 0 0 0 0 0 0 -2.3717 3.7348 -0.1959 H 0 0 0 0 0 0 -1.0436 5.7590 0.3677 H 0 0 0 0 0 0 -0.2819 5.6141 -1.2016 H 0 0 0 0 0 0 1.0977 5.8339 1.5109 H 0 0 0 0 0 0 1.1066 7.0041 0.2208 H 0 0 0 0 0 0 4.4736 5.8688 -2.5062 H 0 0 0 0 0 0 6.6882 5.0005 -3.3029 H 0 0 0 0 0 0 8.3727 4.1728 -1.6713 H 0 0 0 0 0 0 7.8817 4.2006 0.7827 H 0 0 0 0 0 0 5.8893 4.8926 2.6086 H 0 0 0 0 0 0 4.3044 7.7705 0.5660 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 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 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 34 1 0 0 0 18 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 21 22 2 0 0 0 23 37 1 0 0 0 M END > ZINC00050838 > 9_S_11_13_8_10 > 13_S_23_21_14_9 > 34.4342 > 8.38222e-05 > 1 > 9_S_11_13_8_10 > 13_S_23_21_14_9 > 9_S_11_13_8_10 > 13_S_23_21_14_9 > ZINC00050838-139 $$$$ ZINC00052632 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.6643 3.2596 -0.1760 C 0 0 0 0 0 0 -2.4475 3.8352 0.2761 O 0 0 0 0 0 0 -1.3039 3.0703 0.2085 C 0 0 0 0 0 0 -1.2568 1.7437 -0.2827 C 0 0 0 0 0 0 -0.0396 1.0357 -0.3146 C 0 0 0 0 0 0 1.1621 1.6292 0.1413 C 0 0 0 0 0 0 1.1059 2.9578 0.6314 C 0 0 0 0 0 0 -0.1116 3.6637 0.6625 C 0 0 0 0 0 0 2.4928 0.8495 0.1043 C 0 0 2 0 0 0 3.1501 0.7775 1.5051 C 0 0 0 0 0 0 2.7119 0.1144 2.4459 O 0 0 0 0 0 0 4.3835 1.5740 1.4973 C 0 0 0 0 0 0 5.2606 1.8449 2.5636 C 0 0 0 0 0 0 6.4044 2.6320 2.3005 C 0 0 0 0 0 0 6.6562 3.1236 0.9964 C 0 0 0 0 0 0 5.7679 2.8358 -0.0643 C 0 0 0 0 0 0 4.6305 2.0569 0.2173 C 0 0 0 0 0 0 3.5761 1.6093 -0.7013 C 0 0 0 0 0 0 3.5555 1.7614 -1.9232 O 0 0 0 0 0 0 2.3435 -0.4700 -0.4221 O 0 0 0 0 0 0 -3.6113 2.9941 -1.2327 H 0 0 0 0 0 0 -3.9278 2.3759 0.4068 H 0 0 0 0 0 0 -4.4703 3.9838 -0.0585 H 0 0 0 0 0 0 -2.1419 1.2423 -0.6427 H 0 0 0 0 0 0 -0.0425 0.0248 -0.6963 H 0 0 0 0 0 0 1.9945 3.4565 0.9910 H 0 0 0 0 0 0 -0.1359 4.6759 1.0394 H 0 0 0 0 0 0 5.0623 1.4598 3.5548 H 0 0 0 0 0 0 7.0949 2.8581 3.1009 H 0 0 0 0 0 0 7.5372 3.7216 0.8101 H 0 0 0 0 0 0 5.9542 3.2016 -1.0650 H 0 0 0 0 0 0 3.1941 -0.8799 -0.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC00052632 > 90.9772 > 5.70948e-05 > 1 > 9_ANS_6_10_18_20 > 9_ANS_6_10_18_20 > ZINC00052632-140 $$$$ ZINC00057852 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.3161 2.0003 -3.5559 C 0 0 0 0 0 0 -3.1269 2.1122 -2.1518 O 0 0 0 0 0 0 -3.0172 0.8651 -1.4572 C 0 0 1 0 0 0 -2.2863 0.2429 -1.9750 H 0 0 0 0 0 0 -2.5224 1.1013 -0.0153 C 0 0 2 0 0 0 -2.3864 0.1330 0.4714 H 0 0 0 0 0 0 -3.4950 1.8122 0.7512 O 0 0 0 0 0 0 -4.7672 1.2880 0.7516 C 0 0 0 0 0 0 -5.6270 1.6311 1.8136 C 0 0 0 0 0 0 -6.9348 1.1119 1.8695 C 0 0 0 0 0 0 -7.3938 0.2478 0.8574 C 0 0 0 0 0 0 -6.5470 -0.0885 -0.2164 C 0 0 0 0 0 0 -5.2375 0.4372 -0.2797 C 0 0 0 0 0 0 -4.3518 0.1094 -1.4214 C 0 0 0 0 0 0 -4.6348 -0.6948 -2.3125 O 0 0 0 0 0 0 -1.1717 1.8020 0.0153 C 0 0 0 0 0 0 0.0208 1.0469 -0.0075 C 0 0 0 0 0 0 1.2710 1.6957 0.0036 C 0 0 0 0 0 0 1.3370 3.1011 0.0324 C 0 0 0 0 0 0 0.1508 3.8609 0.0487 C 0 0 0 0 0 0 -1.0990 3.2115 0.0383 C 0 0 0 0 0 0 2.5530 3.7161 0.0415 O 0 0 0 0 0 0 -2.5284 1.4010 -4.0143 H 0 0 0 0 0 0 -4.2822 1.5624 -3.8088 H 0 0 0 0 0 0 -3.2817 2.9934 -4.0041 H 0 0 0 0 0 0 -5.2758 2.2905 2.5940 H 0 0 0 0 0 0 -7.5850 1.3762 2.6909 H 0 0 0 0 0 0 -8.3970 -0.1518 0.9004 H 0 0 0 0 0 0 -6.9072 -0.7433 -0.9981 H 0 0 0 0 0 0 -0.0154 -0.0322 -0.0314 H 0 0 0 0 0 0 2.1821 1.1153 -0.0108 H 0 0 0 0 0 0 0.1838 4.9401 0.0661 H 0 0 0 0 0 0 -2.0087 3.7952 0.0409 H 0 0 0 0 0 0 2.5005 4.6588 0.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057852 > 3_S_2_14_5_4 > 5_R_7_3_16_6 > 28.7783 > 6.80086e-05 > 1 > 3_S_2_14_5_4 > 5_R_7_3_16_6 > 3_S_2_14_5_4 > 5_R_7_3_16_6 > ZINC00057852-141 $$$$ ZINC00057853 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5400 6.1857 -0.6551 C 0 0 0 0 0 0 3.4377 6.1211 0.2388 O 0 0 0 0 0 0 2.3140 5.3939 -0.2653 C 0 0 2 0 0 0 2.2458 5.5364 -1.3445 H 0 0 0 0 0 0 1.0146 5.9212 0.3788 C 0 0 2 0 0 0 1.0446 5.7415 1.4558 H 0 0 0 0 0 0 -0.1126 5.2193 -0.1460 O 0 0 0 0 0 0 -0.0598 3.8468 -0.0705 C 0 0 0 0 0 0 -1.2726 3.1310 -0.1091 C 0 0 0 0 0 0 -1.2744 1.7254 -0.0250 C 0 0 0 0 0 0 -0.0589 1.0253 0.0937 C 0 0 0 0 0 0 1.1593 1.7317 0.1176 C 0 0 0 0 0 0 1.1653 3.1412 0.0239 C 0 0 0 0 0 0 2.4458 3.8881 0.0221 C 0 0 0 0 0 0 3.5460 3.3581 0.1976 O 0 0 0 0 0 0 0.8504 7.4230 0.1780 C 0 0 0 0 0 0 0.1215 7.9252 -0.9228 C 0 0 0 0 0 0 -0.0171 9.3143 -1.1120 C 0 0 0 0 0 0 0.5784 10.2109 -0.2030 C 0 0 0 0 0 0 1.3116 9.7171 0.8916 C 0 0 0 0 0 0 1.4479 8.3283 1.0812 C 0 0 0 0 0 0 0.4527 11.5569 -0.3755 O 0 0 0 0 0 0 4.2611 6.6925 -1.5798 H 0 0 0 0 0 0 5.3457 6.7572 -0.1943 H 0 0 0 0 0 0 4.9355 5.2015 -0.9056 H 0 0 0 0 0 0 -2.2077 3.6657 -0.1932 H 0 0 0 0 0 0 -2.2096 1.1848 -0.0477 H 0 0 0 0 0 0 -0.0595 -0.0534 0.1619 H 0 0 0 0 0 0 2.0913 1.1891 0.2004 H 0 0 0 0 0 0 -0.3381 7.2447 -1.6249 H 0 0 0 0 0 0 -0.5817 9.6785 -1.9574 H 0 0 0 0 0 0 1.7728 10.4046 1.5858 H 0 0 0 0 0 0 2.0222 7.9583 1.9183 H 0 0 0 0 0 0 -0.0652 11.7985 -1.1271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057853 > 3_R_2_14_5_4 > 5_R_7_3_16_6 > 29.289 > 7.14242e-05 > 1 > 3_R_2_14_5_4 > 5_R_7_3_16_6 > 3_R_2_14_5_4 > 5_R_7_3_16_6 > ZINC00057853-142 $$$$ ZINC00057854 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.8524 1.5246 -2.1837 C 0 0 0 0 0 0 1.5199 2.5161 -1.2200 O 0 0 0 0 0 0 1.0081 2.0127 0.0182 C 0 0 1 0 0 0 1.7093 1.2611 0.3803 H 0 0 0 0 0 0 0.9303 3.1763 1.0326 C 0 0 1 0 0 0 1.8734 3.7210 0.9772 H 0 0 0 0 0 0 -0.0790 4.1211 0.6566 O 0 0 0 0 0 0 -1.3183 3.6270 0.3106 C 0 0 0 0 0 0 -2.4144 4.5119 0.3421 C 0 0 0 0 0 0 -3.7092 4.0574 0.0262 C 0 0 0 0 0 0 -3.9159 2.7110 -0.3283 C 0 0 0 0 0 0 -2.8244 1.8227 -0.3781 C 0 0 0 0 0 0 -1.5232 2.2787 -0.0716 C 0 0 0 0 0 0 -0.3685 1.3568 -0.1519 C 0 0 0 0 0 0 -0.4575 0.1468 -0.3739 O 0 0 0 0 0 0 0.8239 2.7020 2.4862 C 0 0 0 0 0 0 -0.2535 3.0881 3.3173 C 0 0 0 0 0 0 -0.3294 2.6375 4.6496 C 0 0 0 0 0 0 0.6778 1.8018 5.1684 C 0 0 0 0 0 0 1.7607 1.4233 4.3553 C 0 0 0 0 0 0 1.8352 1.8738 3.0233 C 0 0 0 0 0 0 0.6167 1.3586 6.4555 O 0 0 0 0 0 0 2.5453 0.7891 -1.7728 H 0 0 0 0 0 0 0.9718 1.0039 -2.5611 H 0 0 0 0 0 0 2.3382 1.9995 -3.0361 H 0 0 0 0 0 0 -2.2596 5.5444 0.6197 H 0 0 0 0 0 0 -4.5440 4.7425 0.0581 H 0 0 0 0 0 0 -4.9095 2.3604 -0.5692 H 0 0 0 0 0 0 -2.9848 0.7916 -0.6623 H 0 0 0 0 0 0 -1.0326 3.7365 2.9455 H 0 0 0 0 0 0 -1.1643 2.9431 5.2628 H 0 0 0 0 0 0 2.5373 0.7877 4.7561 H 0 0 0 0 0 0 2.6809 1.5799 2.4190 H 0 0 0 0 0 0 -0.1461 1.6566 6.9260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057854 > 3_S_2_14_5_4 > 5_S_7_3_16_6 > 31.1609 > 0.000107961 > 1 > 3_S_2_14_5_4 > 5_S_7_3_16_6 > 3_S_2_14_5_4 > 5_S_7_3_16_6 > ZINC00057854-143 $$$$ ZINC00057855 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0274 0.8578 0.0475 C 0 0 0 0 0 0 -0.6775 1.6070 1.0282 O 0 0 0 0 0 0 -2.0115 1.1565 1.2869 C 0 0 2 0 0 0 -2.5287 1.0387 0.3340 H 0 0 0 0 0 0 -2.7720 2.2020 2.1285 C 0 0 1 0 0 0 -3.8029 1.8652 2.2575 H 0 0 0 0 0 0 -2.2109 2.3147 3.4366 O 0 0 0 0 0 0 -2.0638 1.1388 4.1360 C 0 0 0 0 0 0 -1.9762 1.2074 5.5404 C 0 0 0 0 0 0 -1.8382 0.0331 6.3053 C 0 0 0 0 0 0 -1.7816 -1.2206 5.6675 C 0 0 0 0 0 0 -1.8527 -1.2982 4.2631 C 0 0 0 0 0 0 -1.9827 -0.1214 3.4927 C 0 0 0 0 0 0 -2.0297 -0.1945 2.0135 C 0 0 0 0 0 0 -2.0640 -1.2459 1.3700 O 0 0 0 0 0 0 -2.8355 3.5547 1.4338 C 0 0 0 0 0 0 -1.8189 4.5119 1.6408 C 0 0 0 0 0 0 -1.8678 5.7572 0.9845 C 0 0 0 0 0 0 -2.9350 6.0500 0.1127 C 0 0 0 0 0 0 -3.9484 5.0976 -0.1022 C 0 0 0 0 0 0 -3.8986 3.8522 0.5540 C 0 0 0 0 0 0 -2.9947 7.2505 -0.5295 O 0 0 0 0 0 0 0.2369 -0.1602 0.3773 H 0 0 0 0 0 0 0.9850 1.3384 -0.1531 H 0 0 0 0 0 0 -0.5267 0.8156 -0.8911 H 0 0 0 0 0 0 -2.0238 2.1679 6.0327 H 0 0 0 0 0 0 -1.7775 0.0953 7.3821 H 0 0 0 0 0 0 -1.6769 -2.1223 6.2540 H 0 0 0 0 0 0 -1.7971 -2.2622 3.7762 H 0 0 0 0 0 0 -0.9947 4.2842 2.3019 H 0 0 0 0 0 0 -1.0798 6.4751 1.1567 H 0 0 0 0 0 0 -4.7649 5.3237 -0.7727 H 0 0 0 0 0 0 -4.6819 3.1297 0.3786 H 0 0 0 0 0 0 -2.2760 7.8270 -0.3222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057855 > 3_R_2_14_5_4 > 5_S_7_3_16_6 > 28.7783 > 7.58131e-05 > 1 > 3_R_2_14_5_4 > 5_S_7_3_16_6 > 3_R_2_14_5_4 > 5_S_7_3_16_6 > ZINC00057855-144 $$$$ ZINC00058393 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0581 5.7034 -0.1908 C 0 0 0 0 0 0 -0.0023 4.1879 -0.0988 C 0 0 0 0 0 0 1.2025 3.4548 -0.1286 C 0 0 0 0 0 0 1.1909 2.0512 -0.0312 C 0 0 0 0 0 0 -0.0297 1.3646 0.1008 C 0 0 0 0 0 0 -1.2389 2.0857 0.1256 C 0 0 0 0 0 0 -1.2365 3.4965 0.0211 C 0 0 0 0 0 0 -2.4795 4.1915 0.0437 N 0 0 0 0 0 0 -3.0471 4.7680 -1.0484 C 0 0 0 0 0 0 -2.6189 4.8326 -2.2012 O 0 0 0 0 0 0 -4.3319 5.3528 -0.5913 C 0 0 0 0 0 0 -5.3092 6.0676 -1.3037 C 0 0 0 0 0 0 -6.4433 6.5019 -0.5751 C 0 0 0 0 0 0 -6.5700 6.2189 0.8116 C 0 0 0 0 0 0 -5.5653 5.4955 1.4992 C 0 0 0 0 0 0 -4.4541 5.0798 0.7469 C 0 0 0 0 0 0 -3.2487 4.3176 1.1563 C 0 0 0 0 0 0 -3.0335 3.9050 2.2964 O 0 0 0 0 0 0 -0.0406 0.0286 0.2015 N 0 0 0 0 0 0 -0.2741 6.0372 -1.1743 H 0 0 0 0 0 0 -0.5721 6.1661 0.5687 H 0 0 0 0 0 0 1.0746 6.0678 -0.0404 H 0 0 0 0 0 0 2.1492 3.9656 -0.2257 H 0 0 0 0 0 0 2.1263 1.5119 -0.0574 H 0 0 0 0 0 0 -2.1752 1.5556 0.2229 H 0 0 0 0 0 0 -5.1947 6.2727 -2.3592 H 0 0 0 0 0 0 -7.2224 7.0553 -1.0804 H 0 0 0 0 0 0 -7.4442 6.5597 1.3483 H 0 0 0 0 0 0 -5.6435 5.2701 2.5540 H 0 0 0 0 0 0 0.8210 -0.4785 0.3414 H 0 0 0 0 0 0 -0.8829 -0.4572 0.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00058393 > 53.8817 > 6.0602e-05 > 1 > ZINC00058393-145 $$$$ ZINC00064581 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.4835 1.2824 -0.0096 C 0 0 0 0 0 0 2.4461 -0.1312 -0.0059 C 0 0 0 0 0 0 1.1923 -0.7505 0.1041 C 0 0 0 0 0 0 0.0303 -0.0156 0.2056 C 0 0 0 0 0 0 0.0415 1.3880 0.2042 C 0 0 0 0 0 0 1.2898 2.0502 0.0947 C 0 0 0 0 0 0 1.3284 3.5280 0.0904 C 0 0 0 0 0 0 2.3902 4.2228 0.0078 N 0 0 0 0 0 0 2.3031 5.6175 -0.0054 C 0 0 0 0 0 0 1.4154 6.3186 -0.8781 C 0 0 0 0 0 0 1.3579 7.7327 -0.8889 C 0 0 0 0 0 0 2.2183 8.4094 -0.0127 C 0 0 0 0 0 0 3.0887 7.7427 0.8215 C 0 0 0 0 0 0 3.1677 6.3420 0.8529 C 0 0 0 0 0 0 3.7837 8.7249 1.5328 N 0 0 0 0 0 0 4.4958 8.5445 2.2213 H 0 0 0 0 0 0 3.3619 9.9417 1.1551 C 0 0 0 0 0 0 3.7675 11.0128 1.5854 O 0 0 0 0 0 0 2.4138 9.7725 0.2201 N 0 0 0 0 0 0 1.9208 10.5161 -0.2461 H 0 0 0 0 0 0 -1.0319 -0.8547 0.2988 O 0 0 0 0 0 0 -0.4996 -2.1543 0.2534 C 0 0 0 0 0 0 0.8974 -2.0744 0.1304 O 0 0 0 0 0 0 3.4389 1.7816 -0.0938 H 0 0 0 0 0 0 3.3498 -0.7171 -0.0850 H 0 0 0 0 0 0 -0.8851 1.9368 0.2857 H 0 0 0 0 0 0 0.3544 4.0204 0.1718 H 0 0 0 0 0 0 0.7772 5.7730 -1.5578 H 0 0 0 0 0 0 0.6869 8.2627 -1.5484 H 0 0 0 0 0 0 3.8596 5.8330 1.5079 H 0 0 0 0 0 0 -0.7560 -2.6877 1.1696 H 0 0 0 0 0 0 -0.9121 -2.6898 -0.6026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00064581 > 21.2629 > 7.7781e-05 > 1 > ZINC00064581-146 $$$$ ZINC00064613 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.2152 7.8857 -5.3653 C 0 0 0 0 0 0 4.1929 7.5294 -4.4163 C 0 0 0 0 0 0 3.8055 7.0499 -3.1497 C 0 0 0 0 0 0 2.4387 6.9193 -2.8280 C 0 0 0 0 0 0 1.4620 7.2817 -3.7795 C 0 0 0 0 0 0 1.8493 7.7627 -5.0454 C 0 0 0 0 0 0 2.0857 6.4600 -1.6141 N 0 0 0 0 0 0 1.5550 5.1607 -1.5372 N 0 0 0 0 0 0 2.3218 4.1155 -1.2076 C 0 0 0 0 0 0 3.5272 4.1632 -0.9577 O 0 0 0 0 0 0 1.4890 2.8357 -1.1447 C 0 0 1 0 0 0 1.8444 2.1266 -1.8929 H 0 0 0 0 0 0 1.3451 2.1967 0.2671 C 0 0 1 0 0 0 2.2699 2.0267 0.8208 H 0 0 0 0 0 0 0.3342 3.1403 0.9417 C 0 0 0 0 0 0 -0.7261 2.9333 -0.1536 C 0 0 1 0 0 0 -1.6812 3.4324 0.0180 H 0 0 0 0 0 0 0.0519 3.3478 -1.4363 C 0 0 1 0 0 0 -0.3741 2.9153 -2.3421 H 0 0 0 0 0 0 0.2522 4.8525 -1.6290 C 0 0 0 0 0 0 -0.6789 5.6322 -1.8291 O 0 0 0 0 0 0 -0.7795 1.4180 -0.1452 C 0 0 0 0 0 0 0.4575 0.9781 0.1062 C 0 0 0 0 0 0 3.5121 8.2549 -6.3367 H 0 0 0 0 0 0 5.2413 7.6221 -4.6596 H 0 0 0 0 0 0 4.5667 6.7709 -2.4350 H 0 0 0 0 0 0 0.4112 7.2025 -3.5402 H 0 0 0 0 0 0 1.0957 8.0400 -5.7678 H 0 0 0 0 0 0 2.8443 6.5576 -0.9532 H 0 0 0 0 0 0 0.0073 2.7816 1.9208 H 0 0 0 0 0 0 0.6741 4.1699 1.0640 H 0 0 0 0 0 0 -1.6656 0.8306 -0.3406 H 0 0 0 0 0 0 0.7988 -0.0461 0.1602 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 7 1 0 0 0 5 6 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 20 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00064613 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 78.3185 > 0.000187508 > 1 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > ZINC00064613-147 $$$$ ZINC00068596 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 5.8273 4.9224 2.5267 C 0 0 0 0 0 0 5.5798 5.2777 1.1439 N 0 0 0 0 0 0 5.6932 6.4928 0.5900 C 0 0 0 0 0 0 5.3976 6.5423 -0.6997 N 0 0 0 0 0 0 5.0456 5.2215 -1.0104 C 0 0 0 0 0 0 5.1676 4.4301 0.1203 C 0 0 0 0 0 0 4.8579 2.7084 0.3749 S 0 0 0 0 0 0 3.1146 2.6631 0.1793 C 0 0 0 0 0 0 2.4667 1.4907 0.1621 N 0 0 0 0 0 0 2.9256 0.5992 0.2368 H 0 0 0 0 0 0 1.1242 1.7701 -0.0131 C 0 0 0 0 0 0 -0.0374 0.9846 -0.1165 C 0 0 0 0 0 0 -1.2789 1.6273 -0.2966 C 0 0 0 0 0 0 -1.3453 3.0353 -0.3707 C 0 0 0 0 0 0 -0.1720 3.8136 -0.2652 C 0 0 0 0 0 0 1.0815 3.1938 -0.0852 C 0 0 0 0 0 0 2.3461 3.7422 0.0440 N 0 0 0 0 0 0 4.6340 4.8355 -2.3351 N 0 3 0 0 0 0 4.5328 3.6390 -2.5911 O 0 0 0 0 0 0 4.4281 5.7275 -3.1542 O 0 5 0 0 0 0 6.5963 4.1509 2.5753 H 0 0 0 0 0 0 6.1615 5.7940 3.0901 H 0 0 0 0 0 0 4.9096 4.5401 2.9747 H 0 0 0 0 0 0 6.0006 7.3666 1.1468 H 0 0 0 0 0 0 0.0150 -0.0922 -0.0620 H 0 0 0 0 0 0 -2.1849 1.0415 -0.3807 H 0 0 0 0 0 0 -2.3012 3.5217 -0.5115 H 0 0 0 0 0 0 -0.2196 4.8899 -0.3249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00068596 > 5.23223 > 9.09052e-05 > 1 > ZINC00068596-148 $$$$ ZINC00068596 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.6702 4.9056 2.5404 C 0 0 0 0 0 0 5.4856 5.2531 1.1288 N 0 0 0 0 0 0 5.5368 6.5177 0.6685 C 0 0 0 0 0 0 5.0890 5.1723 -1.0311 C 0 0 0 0 0 0 5.2140 4.3952 0.0933 C 0 0 0 0 0 0 4.9531 2.6501 0.1962 S 0 0 0 0 0 0 3.2039 2.6177 0.0777 C 0 0 0 0 0 0 2.5278 1.4628 0.0658 N 0 0 0 0 0 0 2.9490 0.5478 0.1082 H 0 0 0 0 0 0 1.1861 1.7804 -0.0421 C 0 0 0 0 0 0 0.0019 1.0273 -0.1062 C 0 0 0 0 0 0 -1.2285 1.7051 -0.2164 C 0 0 0 0 0 0 -1.2621 3.1152 -0.2611 C 0 0 0 0 0 0 -0.0663 3.8629 -0.1963 C 0 0 0 0 0 0 1.1764 3.2065 -0.0863 C 0 0 0 0 0 0 2.4635 3.7231 -0.0081 N 0 0 0 0 0 0 4.7637 4.7947 -2.4142 N 0 3 0 0 0 0 4.6479 3.6137 -2.7082 O 0 0 0 0 0 0 4.6541 5.7263 -3.2042 O 0 5 0 0 0 0 6.3810 4.0813 2.6185 H 0 0 0 0 0 0 6.0504 5.7614 3.0999 H 0 0 0 0 0 0 4.7121 4.5930 2.9588 H 0 0 0 0 0 0 5.7210 7.4040 1.2557 H 0 0 0 0 0 0 0.0226 -0.0524 -0.0736 H 0 0 0 0 0 0 -2.1532 1.1436 -0.2684 H 0 0 0 0 0 0 -2.2137 3.6236 -0.3469 H 0 0 0 0 0 0 -0.1046 4.9400 -0.2324 H 0 0 0 0 0 0 5.2926 6.4694 -0.6515 N 0 3 0 0 0 0 5.2313 7.2491 -1.2986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 28 2 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 28 29 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ZINC00068596 > -14.9204 > 0.000125237 > 1 > ZINC00068596-149 $$$$ ZINC00068596 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.3904 5.7999 2.2374 C 0 0 0 0 0 0 5.4890 5.5078 0.8203 N 0 0 0 0 0 0 5.8586 6.3609 -0.1467 C 0 0 0 0 0 0 5.8778 5.8335 -1.3604 N 0 0 0 0 0 0 5.5079 4.5025 -1.1593 C 0 0 0 0 0 0 5.2419 4.2909 0.1858 C 0 0 0 0 0 0 4.7405 2.8382 1.0682 S 0 0 0 0 0 0 3.0303 2.7432 0.6686 C 0 0 0 0 0 0 2.5121 2.2473 -0.4827 N 0 0 0 0 0 0 3.0950 1.9050 -1.2444 H 0 0 0 0 0 0 1.1232 2.3182 -0.4349 C 0 0 0 0 0 0 0.1477 1.9496 -1.3563 C 0 0 0 0 0 0 -1.1945 2.1617 -0.9729 C 0 0 0 0 0 0 -1.5230 2.7190 0.2812 C 0 0 0 0 0 0 -0.5242 3.0906 1.2081 C 0 0 0 0 0 0 0.7957 2.8787 0.8193 C 0 0 0 0 0 0 5.4169 3.5676 -2.2495 N 0 3 0 0 0 0 4.7585 2.5431 -2.0722 O 0 0 0 0 0 0 5.9573 3.8590 -3.3088 O 0 5 0 0 0 0 5.9824 5.0808 2.8051 H 0 0 0 0 0 0 5.7700 6.8016 2.4448 H 0 0 0 0 0 0 4.3503 5.7439 2.5572 H 0 0 0 0 0 0 6.1189 7.3937 0.0416 H 0 0 0 0 0 0 0.3823 1.5187 -2.3213 H 0 0 0 0 0 0 -1.9928 1.8899 -1.6543 H 0 0 0 0 0 0 -2.5673 2.8624 0.5348 H 0 0 0 0 0 0 -0.7983 3.5151 2.1650 H 0 0 0 0 0 0 2.0034 3.1248 1.4717 N 0 3 0 0 0 0 2.1293 3.4975 2.4036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 28 29 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ZINC00068596 > 40.7083 > 0.000137262 > 1 > ZINC00068596-150 $$$$ ZINC00068596 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.4161 5.9390 2.3587 C 0 0 0 0 0 0 5.5492 5.6222 0.9324 N 0 0 0 0 0 0 6.0777 6.4876 0.0436 C 0 0 0 0 0 0 5.5626 4.6163 -1.0207 C 0 0 0 0 0 0 5.2164 4.4454 0.3005 C 0 0 0 0 0 0 4.6146 2.9500 1.0675 S 0 0 0 0 0 0 2.9059 2.8342 0.6207 C 0 0 0 0 0 0 2.4175 2.2705 -0.5164 N 0 0 0 0 0 0 2.9987 1.8546 -1.2405 H 0 0 0 0 0 0 1.0245 2.2973 -0.4884 C 0 0 0 0 0 0 0.0745 1.8518 -1.4025 C 0 0 0 0 0 0 -1.2793 2.0266 -1.0411 C 0 0 0 0 0 0 -1.6433 2.6223 0.1848 C 0 0 0 0 0 0 -0.6702 3.0708 1.1049 C 0 0 0 0 0 0 0.6611 2.8950 0.7379 C 0 0 0 0 0 0 5.4400 3.6868 -2.1526 N 0 3 0 0 0 0 4.7892 2.6586 -2.0037 O 0 0 0 0 0 0 5.9502 4.0490 -3.2027 O 0 5 0 0 0 0 5.7416 5.0844 2.9545 H 0 0 0 0 0 0 6.0353 6.8002 2.6167 H 0 0 0 0 0 0 4.3734 6.1643 2.5856 H 0 0 0 0 0 0 6.4451 7.4823 0.2555 H 0 0 0 0 0 0 0.3275 1.3806 -2.3443 H 0 0 0 0 0 0 -2.0610 1.6900 -1.7141 H 0 0 0 0 0 0 -2.6963 2.7289 0.4238 H 0 0 0 0 0 0 -0.9788 3.5146 2.0432 H 0 0 0 0 0 0 6.0914 5.8711 -1.1495 N 0 3 0 0 0 0 6.4566 6.2407 -2.0248 H 0 0 0 0 0 0 1.8512 3.2040 1.3978 N 0 3 0 0 0 0 1.9267 3.5670 2.3403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 27 2 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M CHG 4 16 1 18 -1 27 1 29 1 M END > ZINC00068596 > 83.0988 > 8.81005e-05 > 1 > ZINC00068596-151 $$$$ ZINC00069987 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.9142 4.5159 0.0393 C 0 0 0 0 0 0 3.2408 3.1594 0.0092 C 0 0 0 0 0 0 3.9992 1.9573 -0.0280 C 0 0 0 0 0 0 3.4073 0.7160 -0.0573 C 0 0 0 0 0 0 1.9984 0.6082 -0.0520 C 0 0 0 0 0 0 1.1745 -0.4346 -0.0748 N 0 0 0 0 0 0 -0.1198 0.0799 -0.0545 C 0 0 0 0 0 0 -0.0702 1.4489 -0.0192 C 0 0 0 0 0 0 1.2642 1.8109 -0.0166 N 0 0 0 0 0 0 1.8646 3.0343 0.0122 C 0 0 0 0 0 0 -1.2887 -0.8085 -0.0715 C 0 0 0 0 0 0 -2.5955 -0.2679 -0.0506 C 0 0 0 0 0 0 -3.7230 -1.1137 -0.0666 C 0 0 0 0 0 0 -3.5409 -2.5064 -0.1038 C 0 0 0 0 0 0 -2.2510 -3.0576 -0.1249 C 0 0 0 0 0 0 -1.1252 -2.2129 -0.1088 C 0 0 0 0 0 0 -2.1263 -4.4183 -0.1609 O 0 0 0 0 0 0 -4.5907 -3.3671 -0.1207 O 0 0 0 0 0 0 4.0775 4.8794 -0.9758 H 0 0 0 0 0 0 3.3033 5.2456 0.5718 H 0 0 0 0 0 0 4.8807 4.4587 0.5414 H 0 0 0 0 0 0 5.0845 2.0121 -0.0343 H 0 0 0 0 0 0 3.9948 -0.1936 -0.0852 H 0 0 0 0 0 0 -0.8400 2.2011 0.0045 H 0 0 0 0 0 0 1.2000 3.8895 0.0367 H 0 0 0 0 0 0 -2.7408 0.8008 -0.0220 H 0 0 0 0 0 0 -4.7201 -0.6994 -0.0506 H 0 0 0 0 0 0 -0.1299 -2.6312 -0.1249 H 0 0 0 0 0 0 -1.2225 -4.6959 -0.1728 H 0 0 0 0 0 0 -4.1984 -4.2328 -0.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00069987 > -23.9637 > 7.50851e-05 > 1 > ZINC00069987-152 $$$$ ZINC00069987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8653 4.5702 0.1924 C 0 0 0 0 0 0 3.2273 3.2010 0.0622 C 0 0 0 0 0 0 4.0118 2.0329 -0.1829 C 0 0 0 0 0 0 3.4445 0.7810 -0.3044 C 0 0 0 0 0 0 2.0729 0.7165 -0.1765 C 0 0 0 0 0 0 -0.0455 0.0969 -0.0492 C 0 0 0 0 0 0 -0.0308 1.4636 0.1347 C 0 0 0 0 0 0 1.3116 1.7696 0.0469 N 0 0 0 0 0 0 1.8563 3.0278 0.1716 C 0 0 0 0 0 0 -1.1495 -0.8644 -0.0807 C 0 0 0 0 0 0 -2.4481 -0.4455 -0.4528 C 0 0 0 0 0 0 -3.5165 -1.3665 -0.4945 C 0 0 0 0 0 0 -3.2874 -2.7153 -0.1620 C 0 0 0 0 0 0 -2.0005 -3.1316 0.2106 C 0 0 0 0 0 0 -0.9337 -2.2194 0.2565 C 0 0 0 0 0 0 -1.8197 -4.4393 0.5241 O 0 0 0 0 0 0 -4.2843 -3.6475 -0.1884 O 0 0 0 0 0 0 3.8530 5.0891 -0.7670 H 0 0 0 0 0 0 3.3326 5.1842 0.9199 H 0 0 0 0 0 0 4.9022 4.4916 0.5220 H 0 0 0 0 0 0 5.0912 2.1294 -0.2773 H 0 0 0 0 0 0 4.0334 -0.1123 -0.4892 H 0 0 0 0 0 0 -0.8317 2.1692 0.3173 H 0 0 0 0 0 0 1.1666 3.8476 0.3553 H 0 0 0 0 0 0 -2.6351 0.5844 -0.7194 H 0 0 0 0 0 0 -4.5018 -1.0307 -0.7845 H 0 0 0 0 0 0 0.0353 -2.5784 0.5669 H 0 0 0 0 0 0 -2.6705 -4.8570 0.4317 H 0 0 0 0 0 0 -5.1306 -3.3082 -0.4410 H 0 0 0 0 0 0 1.2676 -0.3407 -0.2461 N 0 3 0 0 0 0 1.5316 -1.3011 -0.4227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 5 30 2 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00069987 > 13.4443 > 0.000132782 > 1 > ZINC00069987-153 $$$$ ZINC00076968 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5197 -2.6175 2.3823 C 0 0 0 0 0 0 0.2076 -3.1175 1.1761 C 0 0 0 0 0 0 0.5766 -4.3880 0.8347 C 0 0 0 0 0 0 1.2402 -4.3144 -0.4200 C 0 0 0 0 0 0 1.2759 -3.0077 -0.8225 C 0 0 0 0 0 0 0.6335 -2.2669 0.1626 N 0 0 0 0 0 0 0.4456 -0.8695 0.1409 C 0 0 0 0 0 0 -0.5903 -0.3113 -0.6345 C 0 0 0 0 0 0 -0.7764 1.0852 -0.6570 C 0 0 0 0 0 0 0.0730 1.9212 0.0953 C 0 0 0 0 0 0 1.1087 1.3618 0.8704 C 0 0 0 0 0 0 1.2954 -0.0345 0.8935 C 0 0 0 0 0 0 1.8588 -2.3601 -2.0403 C 0 0 0 0 0 0 1.8253 -5.4285 -1.1855 C 0 0 0 0 0 0 2.3897 -6.5792 -0.7571 C 0 0 0 0 0 0 2.6973 -7.0220 0.5909 C 0 0 0 0 0 0 2.5447 -6.4823 1.6824 O 0 0 0 0 0 0 3.2550 -8.2192 0.4098 N 0 0 0 0 0 0 3.3500 -8.5745 -0.8702 C 0 0 0 0 0 0 3.8242 -9.6163 -1.3054 O 0 0 0 0 0 0 2.8367 -7.5830 -1.5900 N 0 0 0 0 0 0 -1.4126 -2.0609 2.0973 H 0 0 0 0 0 0 -0.8303 -3.4453 3.0198 H 0 0 0 0 0 0 0.1168 -1.9605 2.9751 H 0 0 0 0 0 0 0.3760 -5.2682 1.4277 H 0 0 0 0 0 0 -1.2391 -0.9577 -1.2073 H 0 0 0 0 0 0 -1.5710 1.5139 -1.2502 H 0 0 0 0 0 0 -0.0702 2.9923 0.0783 H 0 0 0 0 0 0 1.7599 2.0024 1.4474 H 0 0 0 0 0 0 2.0877 -0.4700 1.4851 H 0 0 0 0 0 0 2.4547 -1.4875 -1.7717 H 0 0 0 0 0 0 2.5100 -3.0448 -2.5824 H 0 0 0 0 0 0 1.0706 -2.0355 -2.7195 H 0 0 0 0 0 0 1.7118 -5.3184 -2.2530 H 0 0 0 0 0 0 3.5848 -8.7916 1.1670 H 0 0 0 0 0 0 2.7663 -7.5618 -2.5939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00076968 > -8.12321 > 7.37728e-05 > 1 > ZINC00076968-154 $$$$ ZINC00077308 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.7129 3.6637 -0.6936 C 0 0 0 0 0 0 6.2918 3.2080 -0.4348 C 0 0 0 0 0 0 6.0191 2.2862 0.5952 C 0 0 0 0 0 0 4.6977 1.8608 0.8320 C 0 0 0 0 0 0 3.6324 2.3582 0.0536 C 0 0 0 0 0 0 3.9148 3.2668 -0.9925 C 0 0 0 0 0 0 5.2357 3.6925 -1.2317 C 0 0 0 0 0 0 2.3892 1.9027 0.3146 N 0 0 0 0 0 0 1.1434 2.4343 -0.0196 C 0 0 0 0 0 0 0.8840 3.7524 -0.2016 C 0 0 0 0 0 0 -0.4497 4.2885 -0.5373 C 0 0 0 0 0 0 -0.6242 5.4940 -0.7059 O 0 0 0 0 0 0 -1.5513 3.2938 -0.6637 C 0 0 0 0 0 0 -2.8549 3.7290 -0.9958 C 0 0 0 0 0 0 -3.9075 2.8021 -1.1176 C 0 0 0 0 0 0 -3.6657 1.4323 -0.9080 C 0 0 0 0 0 0 -2.3711 0.9888 -0.5768 C 0 0 0 0 0 0 -1.3064 1.9113 -0.4524 C 0 0 0 0 0 0 0.0578 1.4217 -0.1013 C 0 0 0 0 0 0 0.2936 0.2326 0.1237 O 0 0 0 0 0 0 8.1955 3.0015 -1.4128 H 0 0 0 0 0 0 7.7302 4.6776 -1.0947 H 0 0 0 0 0 0 8.2983 3.6572 0.2263 H 0 0 0 0 0 0 6.8209 1.8998 1.2078 H 0 0 0 0 0 0 4.5089 1.1552 1.6279 H 0 0 0 0 0 0 3.1328 3.6321 -1.6400 H 0 0 0 0 0 0 5.4336 4.3864 -2.0358 H 0 0 0 0 0 0 2.3289 0.9407 0.6342 H 0 0 0 0 0 0 1.6683 4.4843 -0.0912 H 0 0 0 0 0 0 -3.0521 4.7801 -1.1583 H 0 0 0 0 0 0 -4.9009 3.1433 -1.3715 H 0 0 0 0 0 0 -4.4732 0.7202 -1.0009 H 0 0 0 0 0 0 -2.1972 -0.0669 -0.4179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00077308 > 20.461 > 7.70863e-05 > 1 > ZINC00077308-155 $$$$ ZINC00078758 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.6151 6.0144 -0.0266 C 0 0 0 0 0 0 5.9540 4.6332 -0.0277 C 0 0 0 0 0 0 4.5454 4.7905 -0.0143 O 0 0 0 0 0 0 3.7601 3.6976 -0.0129 C 0 0 0 0 0 0 4.1923 2.5449 -0.0227 O 0 0 0 0 0 0 2.3250 4.0571 0.0018 C 0 0 0 0 0 0 1.7543 5.3758 0.0138 C 0 0 0 0 0 0 0.4088 5.3768 0.0258 N 0 0 0 0 0 0 0.1295 4.0570 0.0214 N 0 0 0 0 0 0 1.1681 3.2293 0.0078 C 0 0 0 0 0 0 1.1647 1.8691 0.0007 N 0 0 0 0 0 0 -0.0878 1.3460 0.0091 C 0 0 0 0 0 0 -1.2941 2.1102 0.0238 C 0 0 0 0 0 0 -1.1519 3.5269 0.0300 C 0 0 0 0 0 0 -2.3476 4.2864 0.0446 C 0 0 0 0 0 0 -3.6199 3.6842 0.0527 C 0 0 0 0 0 0 -3.7342 2.2856 0.0464 C 0 0 0 0 0 0 -2.5706 1.4989 0.0319 C 0 0 0 0 0 0 -0.1025 0.0066 0.0022 N 0 0 0 0 0 0 6.3191 6.5911 -0.9031 H 0 0 0 0 0 0 6.3349 6.5822 0.8609 H 0 0 0 0 0 0 7.7012 5.9238 -0.0367 H 0 0 0 0 0 0 6.2713 4.0628 0.8466 H 0 0 0 0 0 0 6.2555 4.0718 -0.9133 H 0 0 0 0 0 0 2.2701 6.3252 0.0142 H 0 0 0 0 0 0 -2.2767 5.3649 0.0496 H 0 0 0 0 0 0 -4.5074 4.3006 0.0638 H 0 0 0 0 0 0 -4.7090 1.8190 0.0526 H 0 0 0 0 0 0 -2.6690 0.4246 0.0272 H 0 0 0 0 0 0 0.7697 -0.5020 -0.0082 H 0 0 0 0 0 0 -0.9548 -0.5292 0.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00078758 > 22.9368 > 0.000169265 > 1 > ZINC00078758-156 $$$$ ZINC00078977 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0726 -0.0070 -0.8051 C 0 0 0 0 0 0 2.7271 0.5195 -0.3513 C 0 0 0 0 0 0 1.8768 -0.2882 0.4301 C 0 0 0 0 0 0 0.6264 0.2061 0.8481 C 0 0 0 0 0 0 0.2045 1.5026 0.5013 C 0 0 0 0 0 0 1.0693 2.3025 -0.2738 C 0 0 0 0 0 0 2.3226 1.8212 -0.7063 C 0 0 0 0 0 0 0.6097 3.5962 -0.5841 C 0 0 0 0 0 0 -0.5987 4.0306 -0.1821 N 0 0 0 0 0 0 -1.3253 3.1918 0.5420 C 0 0 0 0 0 0 -0.9882 1.9613 0.9057 N 0 0 0 0 0 0 1.3653 4.4509 -1.3509 O 0 0 0 0 0 0 1.7975 5.6374 -0.8076 C 0 0 0 0 0 0 2.5281 5.7136 0.4106 C 0 0 0 0 0 0 2.9389 6.9870 0.8523 C 0 0 0 0 0 0 2.6474 8.1116 0.0664 C 0 0 0 0 0 0 1.9629 7.9222 -1.1437 C 0 0 0 0 0 0 1.5617 6.7165 -1.5823 N 0 0 0 0 0 0 2.8616 4.6269 1.1338 N 0 0 0 0 0 0 4.3531 0.4197 -1.7687 H 0 0 0 0 0 0 4.8430 0.2511 -0.0781 H 0 0 0 0 0 0 4.0520 -1.0919 -0.9134 H 0 0 0 0 0 0 2.1774 -1.2879 0.7097 H 0 0 0 0 0 0 -0.0317 -0.4074 1.4432 H 0 0 0 0 0 0 2.9685 2.4477 -1.3063 H 0 0 0 0 0 0 -2.2917 3.5464 0.8691 H 0 0 0 0 0 0 3.4861 7.1037 1.7762 H 0 0 0 0 0 0 2.9526 9.0993 0.3766 H 0 0 0 0 0 0 1.7358 8.7638 -1.7814 H 0 0 0 0 0 0 2.6453 3.6861 0.8253 H 0 0 0 0 0 0 3.3822 4.6990 1.9967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00078977 > -94.5884 > 0.000114587 > 1 > ZINC00078977-157 $$$$ ZINC00079825 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 2.7833 1.5091 -6.6973 C 0 0 0 0 0 0 1.6257 2.2996 -6.7260 C 0 0 0 0 0 0 0.9214 2.5237 -5.5289 C 0 0 0 0 0 0 1.3847 1.9183 -4.3271 C 0 0 0 0 0 0 2.5204 1.1810 -4.3186 N 0 0 0 0 0 0 3.1918 0.9766 -5.4669 C 0 0 0 0 0 0 0.6253 2.0816 -3.1331 N 0 0 0 0 0 0 0.3772 3.2616 -2.5458 C 0 0 0 0 0 0 0.6002 4.3770 -3.0213 O 0 0 0 0 0 0 -0.3426 3.0853 -1.2105 C 0 0 2 0 0 0 -1.3062 3.5956 -1.2375 H 0 0 0 0 0 0 0.4901 3.4471 0.0540 C 0 0 2 0 0 0 0.9723 4.4260 0.0565 H 0 0 0 0 0 0 1.4396 2.2417 0.1660 C 0 0 0 0 0 0 0.2846 1.2266 0.2126 C 0 0 2 0 0 0 0.5804 0.1863 0.3585 H 0 0 0 0 0 0 -0.4829 1.5516 -1.1022 C 0 0 2 0 0 0 -1.5225 1.2233 -1.0715 H 0 0 0 0 0 0 0.1786 1.0565 -2.3884 C 0 0 0 0 0 0 0.2082 -0.1412 -2.6717 O 0 0 0 0 0 0 -0.5161 1.8343 1.3478 C 0 0 0 0 0 0 -0.3930 3.1619 1.2532 C 0 0 0 0 0 0 -0.1731 3.3429 -5.5533 O 0 0 0 0 0 0 3.3500 1.3209 -7.5965 H 0 0 0 0 0 0 1.2883 2.7424 -7.6517 H 0 0 0 0 0 0 4.0829 0.3700 -5.4007 H 0 0 0 0 0 0 2.0321 2.2519 1.0843 H 0 0 0 0 0 0 2.1302 2.1164 -0.6697 H 0 0 0 0 0 0 -1.0934 1.2708 2.0675 H 0 0 0 0 0 0 -0.8484 3.9165 1.8794 H 0 0 0 0 0 0 -0.1572 3.9516 -4.8205 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC00079825 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 45.6231 > 9.68368e-05 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC00079825-158 $$$$ ZINC00079829 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9082 5.5845 1.7513 C 0 0 0 0 0 0 -2.7416 5.0493 0.9378 C 0 0 0 0 0 0 -2.0383 5.9428 0.1086 C 0 0 0 0 0 0 -0.9674 5.4924 -0.6787 C 0 0 0 0 0 0 -0.5622 4.1452 -0.6514 C 0 0 0 0 0 0 -1.2660 3.2332 0.1954 C 0 0 0 0 0 0 -2.3557 3.6856 0.9873 C 0 0 0 0 0 0 -3.1010 2.6986 1.8838 C 0 0 0 0 0 0 -0.9424 1.8510 0.2498 N 0 0 0 0 0 0 0.2883 1.3306 0.2333 C 0 0 0 0 0 0 0.4763 0.1255 0.3761 O 0 0 0 0 0 0 1.4699 2.2803 0.0781 C 0 0 0 0 0 0 1.3860 2.9403 -1.2916 C 0 0 0 0 0 0 0.4720 3.8021 -1.5408 N 0 0 0 0 0 0 2.3983 2.6160 -2.3416 C 0 0 0 0 0 0 2.8694 1.2851 -2.4418 C 0 0 0 0 0 0 3.8341 0.9334 -3.4056 C 0 0 0 0 0 0 4.3373 1.9090 -4.2849 C 0 0 0 0 0 0 3.8677 3.2328 -4.2064 C 0 0 0 0 0 0 2.8980 3.5912 -3.2498 C 0 0 0 0 0 0 2.4671 4.8874 -3.2333 O 0 0 0 0 0 0 -3.6827 5.5415 2.8170 H 0 0 0 0 0 0 -4.1265 6.6229 1.5004 H 0 0 0 0 0 0 -4.8110 5.0044 1.5581 H 0 0 0 0 0 0 -2.3239 6.9837 0.0584 H 0 0 0 0 0 0 -0.4597 6.1950 -1.3234 H 0 0 0 0 0 0 -2.4033 2.0528 2.4177 H 0 0 0 0 0 0 -3.7060 3.1838 2.6472 H 0 0 0 0 0 0 -3.7603 2.0724 1.2826 H 0 0 0 0 0 0 -1.6924 1.2078 0.4425 H 0 0 0 0 0 0 1.4586 3.0347 0.8652 H 0 0 0 0 0 0 2.4068 1.7359 0.1915 H 0 0 0 0 0 0 2.4899 0.5145 -1.7854 H 0 0 0 0 0 0 4.1859 -0.0865 -3.4711 H 0 0 0 0 0 0 5.0777 1.6428 -5.0253 H 0 0 0 0 0 0 4.2477 3.9793 -4.8889 H 0 0 0 0 0 0 1.6765 4.9577 -2.7068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00079829 > 13.5981 > 6.41153e-05 > 1 > ZINC00079829-159 $$$$ ZINC00079832 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.8870 1.8007 6.7479 C 0 0 0 0 0 0 1.6629 2.4832 6.6521 C 0 0 0 0 0 0 1.0152 2.5879 5.4086 C 0 0 0 0 0 0 1.5818 2.0138 4.2450 C 0 0 0 0 0 0 2.8302 1.3324 4.3386 C 0 0 0 0 0 0 3.4631 1.2301 5.5986 C 0 0 0 0 0 0 3.5007 0.6990 3.1216 C 0 0 0 0 0 0 4.9072 0.5855 3.2295 O 0 0 0 0 0 0 0.8655 2.1447 3.0150 N 0 0 0 0 0 0 0.3082 1.1205 2.3459 C 0 0 0 0 0 0 0.4027 -0.0757 2.6202 O 0 0 0 0 0 0 -0.4722 1.6104 1.1269 C 0 0 2 0 0 0 -1.5210 1.3279 1.2248 H 0 0 0 0 0 0 0.1227 1.2225 -0.2585 C 0 0 2 0 0 0 0.3597 0.1680 -0.4089 H 0 0 0 0 0 0 1.3105 2.1927 -0.3796 C 0 0 0 0 0 0 0.4273 3.4372 -0.1902 C 0 0 2 0 0 0 0.9416 4.3958 -0.2779 H 0 0 0 0 0 0 -0.2593 3.1399 1.1749 C 0 0 2 0 0 0 -1.1918 3.6911 1.3013 H 0 0 0 0 0 0 0.6169 3.3216 2.4140 C 0 0 0 0 0 0 1.0192 4.4290 2.7689 O 0 0 0 0 0 0 -0.6031 3.1578 -1.2669 C 0 0 0 0 0 0 -0.7849 1.8341 -1.3080 C 0 0 0 0 0 0 3.3885 1.7167 7.7010 H 0 0 0 0 0 0 1.2207 2.9270 7.5320 H 0 0 0 0 0 0 0.0750 3.1176 5.3554 H 0 0 0 0 0 0 4.4066 0.7114 5.6884 H 0 0 0 0 0 0 3.0778 -0.2943 2.9664 H 0 0 0 0 0 0 3.2890 1.2883 2.2309 H 0 0 0 0 0 0 5.2355 0.1472 2.4597 H 0 0 0 0 0 0 2.0910 2.0663 0.3703 H 0 0 0 0 0 0 1.7883 2.1580 -1.3620 H 0 0 0 0 0 0 -1.1023 3.9147 -1.8559 H 0 0 0 0 0 0 -1.4649 1.2773 -1.9377 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 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 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 31 1 0 0 0 9 21 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 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 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 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 21 22 2 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00079832 > 12_R_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > 93.0067 > 0.000102664 > 1 > 12_R_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > 12_R_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > ZINC00079832-160 $$$$ ZINC00080087 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -0.3351 2.7928 1.8542 C 0 0 0 0 0 0 -1.0020 3.2670 3.0072 C 0 0 0 0 0 0 -1.9516 2.4246 3.6063 C 0 0 0 0 0 0 -2.2354 1.1747 3.0959 C 0 0 0 0 0 0 -1.5879 0.6803 1.9527 C 0 0 0 0 0 0 -0.6207 1.5051 1.3292 C 0 0 0 0 0 0 0.1020 1.0169 0.0888 C 0 0 0 0 0 0 -0.7656 1.6014 -1.3910 S 0 0 0 0 0 0 0.1441 0.9806 -2.7733 C 0 0 0 0 0 0 -0.2340 1.2252 -4.1125 C 0 0 0 0 0 0 0.6254 0.6410 -5.0770 C 0 0 0 0 0 0 0.0803 0.9984 -6.2932 N 0 0 0 0 0 0 0.4220 0.7618 -7.2088 H 0 0 0 0 0 0 -1.0094 1.7324 -6.0106 C 0 0 0 0 0 0 -1.2745 1.9201 -4.7195 N 0 0 0 0 0 0 1.7349 -0.1024 -4.8453 N 0 0 0 0 0 0 1.9545 -0.2403 -3.5347 C 0 0 0 0 0 0 1.2463 0.2429 -2.5110 N 0 0 0 0 0 0 -3.1855 0.5770 3.8587 O 0 0 0 0 0 0 -3.4998 1.4986 4.8710 C 0 0 0 0 0 0 -2.7144 2.6513 4.7056 O 0 0 0 0 0 0 0.3944 3.4228 1.3660 H 0 0 0 0 0 0 -0.7941 4.2453 3.4139 H 0 0 0 0 0 0 -1.8295 -0.2978 1.5641 H 0 0 0 0 0 0 0.1482 -0.0726 0.0781 H 0 0 0 0 0 0 1.1285 1.3847 0.0799 H 0 0 0 0 0 0 -1.6413 2.1511 -6.7830 H 0 0 0 0 0 0 2.8244 -0.8224 -3.2660 H 0 0 0 0 0 0 -3.2970 1.0543 5.8461 H 0 0 0 0 0 0 -4.5556 1.7642 4.8074 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00080087 > -33.6589 > 0.00014367 > 1 > ZINC00080087-161 $$$$ ZINC00080087 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -0.2761 2.7710 1.9048 C 0 0 0 0 0 0 -0.9511 3.2415 3.0545 C 0 0 0 0 0 0 -1.9416 2.4192 3.6140 C 0 0 0 0 0 0 -2.2567 1.1917 3.0689 C 0 0 0 0 0 0 -1.6019 0.7011 1.9281 C 0 0 0 0 0 0 -0.5944 1.5062 1.3440 C 0 0 0 0 0 0 0.1353 1.0216 0.1065 C 0 0 0 0 0 0 -0.7432 1.5903 -1.3740 S 0 0 0 0 0 0 0.1727 0.9755 -2.7506 C 0 0 0 0 0 0 -0.2305 1.2051 -4.0643 C 0 0 0 0 0 0 0.5774 0.6679 -5.0967 C 0 0 0 0 0 0 0.0471 0.9800 -6.3415 N 0 0 0 0 0 0 -2.0432 2.3556 -4.2946 H 0 0 0 0 0 0 -1.0402 1.6800 -6.0210 C 0 0 0 0 0 0 -1.2701 1.8545 -4.7085 N 0 0 0 0 0 0 1.6850 -0.0337 -4.8663 N 0 0 0 0 0 0 1.9608 -0.1823 -3.5667 C 0 0 0 0 0 0 1.2868 0.2702 -2.5048 N 0 0 0 0 0 0 -3.2428 0.6101 3.7975 O 0 0 0 0 0 0 -3.5427 1.5158 4.8284 C 0 0 0 0 0 0 -2.7196 2.6470 4.7022 O 0 0 0 0 0 0 0.4865 3.3859 1.4489 H 0 0 0 0 0 0 -0.7177 4.2017 3.4897 H 0 0 0 0 0 0 -1.8670 -0.2599 1.5129 H 0 0 0 0 0 0 0.1947 -0.0674 0.1007 H 0 0 0 0 0 0 1.1577 1.4009 0.0940 H 0 0 0 0 0 0 -1.6963 2.0821 -6.7820 H 0 0 0 0 0 0 2.8543 -0.7476 -3.3442 H 0 0 0 0 0 0 -3.3665 1.0414 5.7945 H 0 0 0 0 0 0 -4.5890 1.8154 4.7588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00080087 > -60.0038 > 9.07336e-05 > 1 > ZINC00080087-162 $$$$ ZINC00082110 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.5898 2.7328 -4.7787 C 0 0 0 0 0 0 2.8441 2.7256 -3.2879 C 0 0 0 0 0 0 4.0547 3.1319 -2.9061 N 0 0 0 0 0 0 4.3598 3.1483 -1.6027 C 0 0 0 0 0 0 3.4039 2.7375 -0.6635 C 0 0 0 0 0 0 3.2559 2.5803 0.7520 C 0 0 0 0 0 0 2.0640 2.1276 1.0663 N 0 0 0 0 0 0 1.4010 1.9787 -0.1152 N 0 0 0 0 0 0 2.1696 2.3350 -1.2142 C 0 0 0 0 0 0 1.8357 2.3065 -2.5301 N 0 0 0 0 0 0 0.0372 1.4866 -0.0975 C 0 0 0 0 0 0 -0.0145 -0.0339 0.1068 C 0 0 0 0 0 0 -1.4370 -0.5589 0.1006 C 0 0 0 0 0 0 -2.1520 -0.6840 1.3101 C 0 0 0 0 0 0 -3.4754 -1.1662 1.3022 C 0 0 0 0 0 0 -4.0882 -1.5236 0.0855 C 0 0 0 0 0 0 -3.3774 -1.3977 -1.1238 C 0 0 0 0 0 0 -2.0540 -0.9156 -1.1168 C 0 0 0 0 0 0 5.5871 3.5653 -1.2906 N 0 0 0 0 0 0 2.9733 1.8160 -5.2252 H 0 0 0 0 0 0 1.5236 2.8023 -4.9955 H 0 0 0 0 0 0 3.0869 3.5805 -5.2506 H 0 0 0 0 0 0 3.9758 2.7806 1.5321 H 0 0 0 0 0 0 -0.4401 1.7578 -1.0403 H 0 0 0 0 0 0 -0.5103 2.0007 0.6930 H 0 0 0 0 0 0 0.5540 -0.5356 -0.6775 H 0 0 0 0 0 0 0.4640 -0.3018 1.0500 H 0 0 0 0 0 0 -1.6889 -0.4092 2.2472 H 0 0 0 0 0 0 -4.0205 -1.2613 2.2300 H 0 0 0 0 0 0 -5.1034 -1.8932 0.0798 H 0 0 0 0 0 0 -3.8474 -1.6701 -2.0576 H 0 0 0 0 0 0 -1.5154 -0.8186 -2.0487 H 0 0 0 0 0 0 5.9117 3.6434 -0.3412 H 0 0 0 0 0 0 6.2078 3.8610 -2.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00082110 > -100.873 > 0.000127212 > 1 > ZINC00082110-163 $$$$ ZINC00083128 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0911 -1.2346 -0.2615 C 0 0 0 0 0 0 0.0197 -0.1929 -0.2172 C 0 0 0 0 0 0 -0.1446 1.1461 0.0130 C 0 0 0 0 0 0 1.0514 2.1339 0.0256 C 0 0 2 0 0 0 0.8795 2.8417 -0.7858 H 0 0 0 0 0 0 2.3283 1.3778 -0.2579 C 0 0 0 0 0 0 3.6359 1.7657 -0.3449 C 0 0 0 0 0 0 4.3633 0.6232 -0.6213 N 0 0 0 0 0 0 3.5994 -0.4880 -0.7169 N 0 0 0 0 0 0 5.3673 0.5870 -0.7383 H 0 0 0 0 0 0 2.3929 -0.0133 -0.4912 C 0 0 0 0 0 0 1.2765 -0.7409 -0.4666 N 0 0 0 0 0 0 1.2074 2.9187 1.3262 C 0 0 0 0 0 0 1.3006 2.2383 2.5599 C 0 0 0 0 0 0 1.4456 2.9607 3.7600 C 0 0 0 0 0 0 1.5005 4.3674 3.7329 C 0 0 0 0 0 0 1.4117 5.0512 2.5051 C 0 0 0 0 0 0 1.2671 4.3289 1.3045 C 0 0 0 0 0 0 -1.4937 1.7439 0.2749 C 0 0 0 0 0 0 -2.4565 1.1340 0.7460 O 0 0 0 0 0 0 -1.5490 3.0540 -0.0385 O 0 0 0 0 0 0 -2.7372 3.7806 0.2206 C 0 0 0 0 0 0 -1.8641 -0.9423 -0.9734 H 0 0 0 0 0 0 -0.7252 -2.2175 -0.5597 H 0 0 0 0 0 0 -1.5535 -1.3400 0.7208 H 0 0 0 0 0 0 4.0957 2.7363 -0.2275 H 0 0 0 0 0 0 1.3888 -1.7286 -0.6360 H 0 0 0 0 0 0 1.2619 1.1581 2.5845 H 0 0 0 0 0 0 1.5143 2.4339 4.7008 H 0 0 0 0 0 0 1.6104 4.9212 4.6541 H 0 0 0 0 0 0 1.4530 6.1305 2.4846 H 0 0 0 0 0 0 1.1958 4.8621 0.3677 H 0 0 0 0 0 0 -3.5786 3.3600 -0.3316 H 0 0 0 0 0 0 -2.9760 3.7647 1.2849 H 0 0 0 0 0 0 -2.6121 4.8191 -0.0851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00083128 > 4_S_3_6_13_5 > 20.3771 > 7.19956e-05 > 1 > 4_S_3_6_13_5 > 4_S_3_6_13_5 > ZINC00083128-164 $$$$ ZINC00083138 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.7174 2.9991 -3.5272 C 0 0 0 0 0 0 -0.1273 2.4580 -2.2310 C 0 0 0 0 0 0 -0.7735 1.6586 -1.3275 C 0 0 0 0 0 0 -0.0815 1.1449 -0.0376 C 0 0 1 0 0 0 -0.0573 0.0572 -0.1091 H 0 0 0 0 0 0 1.3394 1.6562 0.0059 C 0 0 0 0 0 0 2.3507 1.5085 0.9133 C 0 0 0 0 0 0 3.4276 2.2176 0.4149 N 0 0 0 0 0 0 3.1708 2.8206 -0.7675 N 0 0 0 0 0 0 4.3278 2.3028 0.8680 H 0 0 0 0 0 0 1.9198 2.4758 -0.9867 C 0 0 0 0 0 0 1.1986 2.8446 -2.0451 N 0 0 0 0 0 0 -0.7959 1.5280 1.2565 C 0 0 0 0 0 0 -1.0915 2.8812 1.5313 C 0 0 0 0 0 0 -1.7492 3.2361 2.7248 C 0 0 0 0 0 0 -2.1131 2.2402 3.6513 C 0 0 0 0 0 0 -1.8176 0.8895 3.3843 C 0 0 0 0 0 0 -1.1593 0.5342 2.1907 C 0 0 0 0 0 0 -2.1969 1.2329 -1.5241 C 0 0 0 0 0 0 -3.0346 1.8536 -2.1827 O 0 0 0 0 0 0 -2.4894 0.0887 -0.8739 O 0 0 0 0 0 0 -3.8164 -0.4065 -0.9020 C 0 0 0 0 0 0 0.0213 3.5302 -4.1283 H 0 0 0 0 0 0 -1.1146 2.1870 -4.1374 H 0 0 0 0 0 0 -1.5297 3.6953 -3.3141 H 0 0 0 0 0 0 2.3868 0.9763 1.8528 H 0 0 0 0 0 0 1.6676 3.4332 -2.7162 H 0 0 0 0 0 0 -0.8110 3.6491 0.8237 H 0 0 0 0 0 0 -1.9742 4.2731 2.9279 H 0 0 0 0 0 0 -2.6188 2.5129 4.5662 H 0 0 0 0 0 0 -2.0976 0.1254 4.0949 H 0 0 0 0 0 0 -0.9403 -0.5050 1.9926 H 0 0 0 0 0 0 -4.1312 -0.6176 -1.9247 H 0 0 0 0 0 0 -3.8810 -1.3298 -0.3267 H 0 0 0 0 0 0 -4.5080 0.3159 -0.4665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00083138 > 4_R_3_6_13_5 > 20.3771 > 6.83576e-05 > 1 > 4_R_3_6_13_5 > 4_R_3_6_13_5 > ZINC00083138-165 $$$$ ZINC00084792 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0020 0.9870 5.2121 C 0 0 0 0 0 0 -3.4025 0.1879 3.9893 C 0 0 0 0 0 0 -4.3752 -0.8279 4.0947 C 0 0 0 0 0 0 -4.7444 -1.5773 2.9610 C 0 0 0 0 0 0 -4.1443 -1.3073 1.7153 C 0 0 0 0 0 0 -3.1633 -0.2941 1.6056 C 0 0 0 0 0 0 -2.7947 0.4509 2.7446 C 0 0 0 0 0 0 -2.4968 -0.0382 0.2572 C 0 0 2 0 0 0 -2.3954 1.0454 0.2208 H 0 0 0 0 0 0 -3.4206 -0.4476 -0.9136 C 0 0 0 0 0 0 -4.1559 -1.7701 -0.6762 C 0 0 0 0 0 0 -4.4410 -2.5053 -1.6158 O 0 0 0 0 0 0 -4.5039 -2.0729 0.5807 N 0 0 0 0 0 0 -1.0995 -0.6679 0.1520 C 0 0 0 0 0 0 -0.8831 -1.9648 0.6786 C 0 0 0 0 0 0 0.3877 -2.5657 0.6313 C 0 0 0 0 0 0 1.4678 -1.8765 0.0562 C 0 0 0 0 0 0 1.2677 -0.5916 -0.4798 C 0 0 0 0 0 0 -0.0063 0.0202 -0.4521 C 0 0 0 0 0 0 -0.1447 1.3591 -1.0552 N 0 3 0 0 0 0 0.7160 2.1908 -0.7887 O 0 0 0 0 0 0 -1.0884 1.5669 -1.8102 O 0 5 0 0 0 0 -2.1501 0.5183 5.7052 H 0 0 0 0 0 0 -2.7229 2.0048 4.9375 H 0 0 0 0 0 0 -3.8232 1.0462 5.9270 H 0 0 0 0 0 0 -4.8408 -1.0388 5.0467 H 0 0 0 0 0 0 -5.4897 -2.3534 3.0575 H 0 0 0 0 0 0 -2.0389 1.2191 2.6635 H 0 0 0 0 0 0 -4.2003 0.3059 -1.0256 H 0 0 0 0 0 0 -2.8812 -0.4713 -1.8607 H 0 0 0 0 0 0 -5.0574 -2.9049 0.7126 H 0 0 0 0 0 0 -1.6946 -2.5134 1.1340 H 0 0 0 0 0 0 0.5330 -3.5551 1.0416 H 0 0 0 0 0 0 2.4466 -2.3333 0.0218 H 0 0 0 0 0 0 2.0988 -0.0663 -0.9287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00084792 > 8_S_14_6_10_9 > 13.1087 > 6.80139e-05 > 1 > 8_S_14_6_10_9 > 8_S_14_6_10_9 > ZINC00084792-166 $$$$ ZINC00084796 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4399 7.1143 -0.4558 C 0 0 0 0 0 0 -2.0326 5.6782 -0.1985 C 0 0 0 0 0 0 -2.9185 4.7975 0.4563 C 0 0 0 0 0 0 -2.5453 3.4600 0.6905 C 0 0 0 0 0 0 -1.2798 3.0012 0.2748 C 0 0 0 0 0 0 -0.3903 3.8787 -0.3884 C 0 0 0 0 0 0 -0.7703 5.2161 -0.6236 C 0 0 0 0 0 0 0.9622 3.3571 -0.8645 C 0 0 1 0 0 0 1.6417 4.1852 -0.6688 H 0 0 0 0 0 0 1.4397 2.1644 -0.0036 C 0 0 0 0 0 0 0.3246 1.1693 0.3314 C 0 0 0 0 0 0 0.5723 -0.0235 0.4749 O 0 0 0 0 0 0 -0.9133 1.6523 0.4955 N 0 0 0 0 0 0 0.9864 3.0442 -2.3683 C 0 0 0 0 0 0 -0.1315 2.4079 -2.9613 C 0 0 0 0 0 0 -0.1637 2.1316 -4.3399 C 0 0 0 0 0 0 0.9246 2.4897 -5.1521 C 0 0 0 0 0 0 2.0465 3.1137 -4.5774 C 0 0 0 0 0 0 2.0997 3.3859 -3.1914 C 0 0 0 0 0 0 3.3191 4.0205 -2.6567 N 0 3 0 0 0 0 3.7819 4.9699 -3.2796 O 0 0 0 0 0 0 3.8243 3.5554 -1.6406 O 0 5 0 0 0 0 -2.9113 7.2018 -1.4350 H 0 0 0 0 0 0 -3.1468 7.4616 0.2983 H 0 0 0 0 0 0 -1.5727 7.7749 -0.4317 H 0 0 0 0 0 0 -3.8898 5.1434 0.7795 H 0 0 0 0 0 0 -3.2351 2.7965 1.1916 H 0 0 0 0 0 0 -0.0948 5.8847 -1.1381 H 0 0 0 0 0 0 1.7934 2.5430 0.9554 H 0 0 0 0 0 0 2.2874 1.6536 -0.4610 H 0 0 0 0 0 0 -1.6211 1.0002 0.7949 H 0 0 0 0 0 0 -0.9853 2.1295 -2.3610 H 0 0 0 0 0 0 -1.0276 1.6480 -4.7739 H 0 0 0 0 0 0 0.9017 2.2827 -6.2126 H 0 0 0 0 0 0 2.8860 3.3815 -5.2032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00084796 > 8_R_14_6_10_9 > 13.1087 > 0.000122777 > 1 > 8_R_14_6_10_9 > 8_R_14_6_10_9 > ZINC00084796-167 $$$$ ZINC00087738 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.1483 3.7345 -0.0736 C 0 0 0 0 0 0 1.1690 2.2116 -0.0553 C 0 0 0 0 0 0 -0.0383 1.4895 0.0309 C 0 0 0 0 0 0 -1.2379 2.1385 0.1023 O 0 0 0 0 0 0 -0.0014 0.0847 0.0474 C 0 0 0 0 0 0 -0.9218 -1.0041 0.1273 C 0 0 0 0 0 0 -0.3027 -2.1604 0.1076 N 0 0 0 0 0 0 1.0312 -1.8814 0.0028 N 0 0 0 0 0 0 1.2816 -0.5078 -0.0300 C 0 0 0 0 0 0 2.4768 0.1508 -0.1098 N 0 0 0 0 0 0 -1.1358 3.0770 0.0933 H 0 0 0 0 0 0 2.3849 1.4888 -0.1180 C 0 0 0 0 0 0 3.5654 2.1514 -0.1921 O 0 0 0 0 0 0 1.9619 -2.9547 -0.0415 C 0 0 0 0 0 0 3.1486 -2.8573 -0.8041 C 0 0 0 0 0 0 4.0628 -3.9285 -0.8452 C 0 0 0 0 0 0 3.7983 -5.1101 -0.1272 C 0 0 0 0 0 0 2.6167 -5.2206 0.6298 C 0 0 0 0 0 0 1.7026 -4.1494 0.6706 C 0 0 0 0 0 0 0.7559 4.1170 0.8689 H 0 0 0 0 0 0 2.1388 4.1667 -0.2155 H 0 0 0 0 0 0 0.5195 4.0959 -0.8875 H 0 0 0 0 0 0 -1.9990 -0.9671 0.2018 H 0 0 0 0 0 0 4.2652 1.5184 -0.1986 H 0 0 0 0 0 0 3.3643 -1.9629 -1.3694 H 0 0 0 0 0 0 4.9664 -3.8432 -1.4311 H 0 0 0 0 0 0 4.4990 -5.9322 -0.1598 H 0 0 0 0 0 0 2.4082 -6.1271 1.1791 H 0 0 0 0 0 0 0.7986 -4.2462 1.2545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00087738 > -35.2471 > 8.8976e-05 > 1 > ZINC00087738-168 $$$$ ZINC00087776 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 4.7170 5.9558 0.0017 C 0 0 0 0 0 0 3.6397 6.2441 -0.8557 C 0 0 0 0 0 0 2.4823 5.4415 -0.8262 C 0 0 0 0 0 0 2.3793 4.3394 0.0547 C 0 0 0 0 0 0 3.4701 4.0694 0.9145 C 0 0 0 0 0 0 4.6307 4.8674 0.8889 C 0 0 0 0 0 0 1.1588 3.5027 0.0690 C 0 0 0 0 0 0 1.1746 2.0868 0.0807 C 0 0 0 0 0 0 -0.0724 1.4170 0.0967 C 0 0 0 0 0 0 -0.0063 -0.0499 0.1065 C 0 0 0 0 0 0 1.1616 -0.6834 0.0958 C 0 0 0 0 0 0 2.4626 0.0241 0.0729 C 0 0 0 0 0 0 3.5419 -0.5621 0.0676 O 0 0 0 0 0 0 2.3753 1.3928 0.0618 O 0 0 0 0 0 0 1.0358 -2.1818 0.1107 C 0 0 0 0 0 0 -0.4955 -2.4095 0.1382 C 0 0 0 0 0 0 -1.1698 -1.0135 0.1317 C 0 0 0 0 0 0 -1.2452 2.2096 0.0961 C 0 0 0 0 0 0 -2.4820 1.6433 0.1098 O 0 0 0 0 0 0 -1.1865 3.5569 0.0784 N 0 0 0 0 0 0 -2.4365 0.7025 0.1195 H 0 0 0 0 0 0 -0.0093 4.1899 0.0644 N 0 0 0 0 0 0 5.6057 6.5703 -0.0186 H 0 0 0 0 0 0 3.6982 7.0819 -1.5356 H 0 0 0 0 0 0 1.6590 5.6746 -1.4868 H 0 0 0 0 0 0 3.4192 3.2428 1.6080 H 0 0 0 0 0 0 5.4543 4.6450 1.5521 H 0 0 0 0 0 0 1.4986 -2.6101 -0.7795 H 0 0 0 0 0 0 1.5284 -2.5958 0.9917 H 0 0 0 0 0 0 -0.8115 -2.9962 -0.7258 H 0 0 0 0 0 0 -0.7826 -2.9731 1.0273 H 0 0 0 0 0 0 -1.7750 -0.8699 1.0283 H 0 0 0 0 0 0 -1.7973 -0.8890 -0.7524 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00087776 > 46.348 > 0.000132967 > 1 > ZINC00087776-169 $$$$ ZINC00088105 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.3961 3.5434 -0.2707 C 0 0 0 0 0 0 1.3147 2.0343 -0.1671 C 0 0 0 0 0 0 0.1037 1.3697 -0.4577 C 0 0 0 0 0 0 0.0276 -0.0341 -0.3586 C 0 0 0 0 0 0 1.1644 -0.7681 0.0322 C 0 0 0 0 0 0 2.3732 -0.1109 0.3309 C 0 0 0 0 0 0 2.4483 1.2924 0.2291 C 0 0 0 0 0 0 1.0661 -2.5545 0.1476 S 0 0 0 0 0 0 2.1718 -3.0655 0.9710 O 0 0 0 0 0 0 -0.3244 -2.9143 0.4635 O 0 0 0 0 0 0 1.3148 -3.0582 -1.4646 N 0 0 0 0 0 0 2.4463 -2.7930 -2.2252 C 0 0 0 0 0 0 3.4508 -2.2447 -1.7776 O 0 0 0 0 0 0 2.2870 -3.0711 -3.6923 C 0 0 0 0 0 0 1.5264 -4.1750 -4.1458 C 0 0 0 0 0 0 1.3933 -4.4285 -5.5255 C 0 0 0 0 0 0 2.0254 -3.5875 -6.4611 C 0 0 0 0 0 0 2.7975 -2.4970 -6.0177 C 0 0 0 0 0 0 2.9315 -2.2434 -4.6383 C 0 0 0 0 0 0 1.1488 4.0001 0.6879 H 0 0 0 0 0 0 2.4004 3.8608 -0.5530 H 0 0 0 0 0 0 0.7016 3.9222 -1.0211 H 0 0 0 0 0 0 -0.7704 1.9325 -0.7533 H 0 0 0 0 0 0 -0.8966 -0.5508 -0.5725 H 0 0 0 0 0 0 3.2369 -0.6905 0.6257 H 0 0 0 0 0 0 3.3789 1.7929 0.4561 H 0 0 0 0 0 0 0.4349 -3.2665 -1.9229 H 0 0 0 0 0 0 1.0520 -4.8438 -3.4415 H 0 0 0 0 0 0 0.8126 -5.2736 -5.8675 H 0 0 0 0 0 0 1.9261 -3.7842 -7.5191 H 0 0 0 0 0 0 3.2915 -1.8572 -6.7351 H 0 0 0 0 0 0 3.5322 -1.4086 -4.3032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00088105 > -21.5172 > 7.33165e-05 > 1 > ZINC00088105-170 $$$$ ZINC00089691 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -9.0217 0.8183 -0.3883 C 0 0 0 0 0 0 -7.5336 1.0589 -0.2406 C 0 0 0 0 0 0 -6.8202 0.4498 0.8113 C 0 0 0 0 0 0 -5.4365 0.6706 0.9490 C 0 0 0 0 0 0 -4.7505 1.4901 0.0239 C 0 0 0 0 0 0 -5.4724 2.1183 -1.0122 C 0 0 0 0 0 0 -6.8567 1.8977 -1.1490 C 0 0 0 0 0 0 -3.3675 1.7883 0.1587 N 0 0 0 0 0 0 -2.3206 0.9322 0.3231 C 0 0 0 0 0 0 -2.4033 -0.7383 0.2446 S 0 0 0 0 0 0 -1.1877 1.6686 0.4765 N 0 0 0 0 0 0 0.1096 1.2389 0.8493 C 0 0 0 0 0 0 1.2718 1.8088 0.2632 C 0 0 0 0 0 0 2.2887 1.1943 0.9397 C 0 0 0 0 0 0 1.7893 0.3624 1.8905 O 0 0 0 0 0 0 0.3923 0.4173 1.8441 N 0 0 0 0 0 0 3.7724 1.2731 0.8415 C 0 0 0 0 0 0 -9.5814 1.5494 0.1953 H 0 0 0 0 0 0 -9.3293 0.9012 -1.4311 H 0 0 0 0 0 0 -9.2899 -0.1791 -0.0385 H 0 0 0 0 0 0 -7.3281 -0.1899 1.5186 H 0 0 0 0 0 0 -4.9057 0.2021 1.7657 H 0 0 0 0 0 0 -4.9698 2.7631 -1.7178 H 0 0 0 0 0 0 -7.3958 2.3743 -1.9549 H 0 0 0 0 0 0 -3.1520 2.7657 0.0634 H 0 0 0 0 0 0 -1.2559 2.6556 0.3111 H 0 0 0 0 0 0 1.3556 2.5279 -0.5358 H 0 0 0 0 0 0 4.2004 1.6329 1.7771 H 0 0 0 0 0 0 4.1948 0.2900 0.6336 H 0 0 0 0 0 0 4.0779 1.9498 0.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00089691 > 4.42688 > 0.000272254 > 1 > ZINC00089691-171 $$$$ ZINC00090127 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.0082 0.6665 -1.9997 C 0 0 0 0 0 0 5.4491 -0.4031 -1.4130 C 0 0 0 0 0 0 4.8631 -0.4075 -0.0152 C 0 0 0 0 0 0 3.4535 -0.7546 -0.0190 N 0 0 0 0 0 0 2.9113 -2.0462 -0.0526 C 0 0 0 0 0 0 1.5371 -2.0135 -0.0561 C 0 0 0 0 0 0 1.2190 -0.6303 -0.0237 C 0 0 0 0 0 0 2.3980 0.1546 -0.0005 C 0 0 0 0 0 0 2.4356 1.5168 0.0326 N 0 0 0 0 0 0 1.2081 2.0932 0.0403 C 0 0 0 0 0 0 1.1141 3.5003 0.0723 C 0 0 0 0 0 0 -0.1338 4.1495 0.0820 C 0 0 0 0 0 0 -1.3149 3.3893 0.0596 C 0 0 0 0 0 0 -1.2404 1.9850 0.0275 C 0 0 0 0 0 0 0.0015 1.3162 0.0173 C 0 0 0 0 0 0 0.0147 -0.0424 -0.0140 N 0 0 0 0 0 0 0.6001 -3.1288 -0.0873 C 0 0 0 0 0 0 -0.1409 -4.0196 -0.1121 N 0 0 0 0 0 0 3.6990 -3.2001 -0.0804 N 0 0 0 0 0 0 6.0718 1.6179 -1.4910 H 0 0 0 0 0 0 6.4082 0.6064 -3.0015 H 0 0 0 0 0 0 5.3973 -1.3381 -1.9529 H 0 0 0 0 0 0 4.9850 0.5710 0.4516 H 0 0 0 0 0 0 5.4026 -1.1218 0.6065 H 0 0 0 0 0 0 2.0191 4.0893 0.0895 H 0 0 0 0 0 0 -0.1822 5.2287 0.1065 H 0 0 0 0 0 0 -2.2778 3.8796 0.0668 H 0 0 0 0 0 0 -2.1516 1.4052 0.0103 H 0 0 0 0 0 0 3.3035 -4.1323 -0.1014 H 0 0 0 0 0 0 4.7090 -3.1995 -0.0685 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 3 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00090127 > 63.2504 > 0.000166893 > 1 > ZINC00090127-172 $$$$ ZINC00094473 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6581 2.1575 0.1383 C 0 0 0 0 0 0 -2.5065 1.3792 -0.1528 O 0 0 0 0 0 0 -1.2700 1.9780 -0.0460 C 0 0 0 0 0 0 -1.0731 3.3387 0.3342 C 0 0 0 0 0 0 0.2257 3.8904 0.4188 C 0 0 0 0 0 0 1.3133 3.0576 0.1175 C 0 0 0 0 0 0 1.1341 1.7334 -0.2362 C 0 0 0 0 0 0 -0.1468 1.1674 -0.3355 C 0 0 0 0 0 0 2.3260 1.1653 -0.4387 N 0 0 0 0 0 0 3.3782 2.1515 -0.2302 C 0 0 2 0 0 0 3.9948 1.8603 0.6226 H 0 0 0 0 0 0 2.6147 3.3524 0.0932 N 0 0 0 0 0 0 4.2113 2.3326 -1.4533 C 0 0 0 0 0 0 3.8184 2.8378 -2.6663 C 0 0 0 0 0 0 4.8702 2.8722 -3.6290 C 0 0 0 0 0 0 6.0614 2.3915 -3.1441 C 0 0 0 0 0 0 5.8985 1.8854 -1.4778 S 0 0 0 0 0 0 7.2964 2.2963 -3.8617 N 0 3 0 0 0 0 7.3120 2.6746 -5.0288 O 0 0 0 0 0 0 8.2746 1.8427 -3.2781 O 0 5 0 0 0 0 -3.7462 3.0081 -0.5389 H 0 0 0 0 0 0 -4.5489 1.5425 0.0113 H 0 0 0 0 0 0 -3.6485 2.5140 1.1692 H 0 0 0 0 0 0 -1.9065 3.9848 0.5616 H 0 0 0 0 0 0 0.3722 4.9242 0.6924 H 0 0 0 0 0 0 -0.2769 0.1328 -0.6143 H 0 0 0 0 0 0 2.4410 0.4461 -1.1365 H 0 0 0 0 0 0 2.9943 4.0261 0.7411 H 0 0 0 0 0 0 2.8159 3.1813 -2.8780 H 0 0 0 0 0 0 4.7261 3.2438 -4.6332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00094473 > 10_R_12_9_13_11 > 3.33341 > 9.53083e-05 > 1 > 10_R_12_9_13_11 > 10_R_12_9_13_11 > ZINC00094473-173 $$$$ ZINC00094477 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.0369 -0.5298 -0.1200 C 0 0 0 0 0 0 2.1414 0.8572 0.1665 O 0 0 0 0 0 0 1.0061 1.6317 0.0656 C 0 0 0 0 0 0 -0.2749 1.1247 -0.3041 C 0 0 0 0 0 0 -1.4002 1.9768 -0.3831 C 0 0 0 0 0 0 -1.2164 3.3354 -0.0869 C 0 0 0 0 0 0 0.0239 3.8395 0.2567 C 0 0 0 0 0 0 1.1527 3.0101 0.3503 C 0 0 0 0 0 0 -0.0746 5.1566 0.4562 N 0 0 0 0 0 0 -1.4551 5.5784 0.2564 C 0 0 1 0 0 0 -1.5152 6.2558 -0.5980 H 0 0 0 0 0 0 -2.1194 4.3178 -0.0589 N 0 0 0 0 0 0 -2.0178 6.2145 1.4817 C 0 0 0 0 0 0 -2.2520 5.6257 2.6980 C 0 0 0 0 0 0 -2.7982 6.5237 3.6622 C 0 0 0 0 0 0 -2.9772 7.7948 3.1750 C 0 0 0 0 0 0 -2.4690 7.9006 1.5048 S 0 0 0 0 0 0 -3.5038 8.9155 3.8933 N 0 3 0 0 0 0 -3.8314 8.7442 5.0632 O 0 0 0 0 0 0 -3.6010 9.9881 3.3074 O 0 5 0 0 0 0 1.3477 -1.0274 0.5635 H 0 0 0 0 0 0 1.7156 -0.7017 -1.1481 H 0 0 0 0 0 0 3.0145 -0.9964 0.0014 H 0 0 0 0 0 0 -0.4225 0.0797 -0.5275 H 0 0 0 0 0 0 -2.3718 1.5889 -0.6487 H 0 0 0 0 0 0 2.1169 3.4126 0.6211 H 0 0 0 0 0 0 0.4970 5.6161 1.1487 H 0 0 0 0 0 0 -2.8972 4.3103 -0.7012 H 0 0 0 0 0 0 -2.0500 4.5857 2.9112 H 0 0 0 0 0 0 -3.0418 6.2166 4.6689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00094477 > 10_S_12_9_13_11 > 3.33341 > 0.000104775 > 1 > 10_S_12_9_13_11 > 10_S_12_9_13_11 > ZINC00094477-174 $$$$ ZINC00094994 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.8208 2.1705 -0.0460 C 0 0 0 0 0 0 0.0667 1.7258 -0.1431 S 0 0 0 0 0 0 0.0194 -0.0328 -0.0788 C 0 0 0 0 0 0 -1.1652 -0.6391 -0.1347 N 0 0 0 0 0 0 -1.1988 -1.9724 -0.0854 C 0 0 0 0 0 0 -2.2041 -2.8990 -0.1168 C 0 0 0 0 0 0 -1.5495 -4.1565 -0.0249 C 0 0 0 0 0 0 -0.2383 -4.0607 0.0572 N 0 0 0 0 0 0 -0.0177 -2.7060 0.0210 N 0 0 0 0 0 0 1.1513 -2.0298 0.0733 C 0 0 0 0 0 0 1.2020 -0.7404 0.0279 N 0 0 0 0 0 0 2.3005 -2.7075 0.1762 N 0 0 0 0 0 0 -2.2040 -5.4757 -0.0144 C 0 0 0 0 0 0 -3.5983 -5.5803 0.1940 C 0 0 0 0 0 0 -4.2334 -6.8384 0.1985 C 0 0 0 0 0 0 -3.4798 -8.0089 -0.0076 C 0 0 0 0 0 0 -2.0910 -7.9195 -0.2170 C 0 0 0 0 0 0 -1.4588 -6.6602 -0.2204 C 0 0 0 0 0 0 2.2525 1.7994 0.8836 H 0 0 0 0 0 0 2.3675 1.7311 -0.8804 H 0 0 0 0 0 0 1.9402 3.2528 -0.0801 H 0 0 0 0 0 0 -3.2581 -2.7006 -0.2015 H 0 0 0 0 0 0 2.2561 -3.7159 0.2252 H 0 0 0 0 0 0 3.1921 -2.2462 0.2344 H 0 0 0 0 0 0 -4.1907 -4.6940 0.3602 H 0 0 0 0 0 0 -5.2995 -6.9045 0.3615 H 0 0 0 0 0 0 -3.9658 -8.9741 -0.0042 H 0 0 0 0 0 0 -1.5087 -8.8156 -0.3756 H 0 0 0 0 0 0 -0.3924 -6.6038 -0.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00094994 > -85.2555 > 0.000124743 > 1 > ZINC00094994-175 $$$$ ZINC00095376 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.7010 2.4010 -1.0516 C 0 0 0 0 0 0 -3.4170 2.6306 -0.4243 N 0 0 0 0 0 0 -3.0245 3.6790 0.3768 C 0 0 0 0 0 0 -1.7300 3.4425 0.7469 C 0 0 0 0 0 0 -1.3767 2.2231 0.0892 C 0 0 0 0 0 0 -2.4140 1.7372 -0.5926 N 0 0 0 0 0 0 -0.1097 1.4816 0.0746 C 0 0 0 0 0 0 1.1208 2.1548 -0.0912 C 0 0 0 0 0 0 2.3337 1.4382 -0.0888 C 0 0 0 0 0 0 2.3250 0.0399 0.0756 C 0 0 0 0 0 0 1.1026 -0.6408 0.2327 C 0 0 0 0 0 0 -0.1089 0.0782 0.2303 C 0 0 0 0 0 0 -0.8560 4.2927 1.6207 C 0 0 0 0 0 0 -0.8184 5.5126 1.5199 O 0 0 0 0 0 0 -0.1293 3.6628 2.5379 N 0 0 0 0 0 0 -4.0190 5.0461 0.8844 S 0 0 0 0 0 0 -3.5663 6.3835 -0.2509 C 0 0 0 0 0 0 -5.4640 2.2769 -0.2831 H 0 0 0 0 0 0 -4.9601 3.2568 -1.6749 H 0 0 0 0 0 0 -4.6699 1.5048 -1.6723 H 0 0 0 0 0 0 1.1367 3.2266 -0.2291 H 0 0 0 0 0 0 3.2702 1.9612 -0.2194 H 0 0 0 0 0 0 3.2545 -0.5113 0.0728 H 0 0 0 0 0 0 1.0922 -1.7149 0.3497 H 0 0 0 0 0 0 -1.0467 -0.4474 0.3443 H 0 0 0 0 0 0 -0.1505 2.6584 2.6150 H 0 0 0 0 0 0 0.4468 4.2245 3.1441 H 0 0 0 0 0 0 -2.5058 6.6196 -0.1644 H 0 0 0 0 0 0 -3.7722 6.0932 -1.2810 H 0 0 0 0 0 0 -4.1378 7.2824 -0.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00095376 > -3.68223 > 9.98829e-05 > 1 > ZINC00095376-176 $$$$ ZINC00100053 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.4788 4.3310 4.9881 C 0 0 0 0 0 0 -2.9237 3.4875 3.8314 C 0 0 0 0 0 0 -1.3921 3.3657 3.9650 C 0 0 0 0 0 0 -0.7602 2.8451 2.6802 C 0 0 0 0 0 0 0.0688 1.9352 2.7104 O 0 0 0 0 0 0 -1.1939 3.5860 1.4017 C 0 0 2 0 0 0 -0.8051 4.5977 1.5080 H 0 0 0 0 0 0 -2.7388 3.6946 1.4254 C 0 0 0 0 0 0 -3.2200 4.2430 2.6569 O 0 0 0 0 0 0 -0.6284 3.0222 0.0560 C 0 0 1 0 0 0 0.8839 3.0211 -0.0343 C 0 0 0 0 0 0 1.7660 4.1106 0.0780 C 0 0 0 0 0 0 3.1512 3.8583 -0.0496 C 0 0 0 0 0 0 3.6279 2.5451 -0.2886 C 0 0 0 0 0 0 2.7289 1.4611 -0.4095 C 0 0 0 0 0 0 1.3579 1.7381 -0.2792 C 0 0 0 0 0 0 0.2767 0.8603 -0.3680 N 0 0 0 0 0 0 -0.8777 1.5073 -0.1778 C 0 0 0 0 0 0 -1.9908 0.9922 -0.2387 O 0 0 0 0 0 0 -1.1699 3.7584 -1.0290 O 0 0 0 0 0 0 -3.6410 2.1196 3.8111 C 0 0 0 0 0 0 -4.5563 4.4695 4.8916 H 0 0 0 0 0 0 -3.2900 3.8601 5.9533 H 0 0 0 0 0 0 -3.0257 5.3227 5.0082 H 0 0 0 0 0 0 -0.9536 4.3408 4.1761 H 0 0 0 0 0 0 -1.1271 2.7096 4.7941 H 0 0 0 0 0 0 -3.0687 4.3713 0.6373 H 0 0 0 0 0 0 -3.2212 2.7418 1.2126 H 0 0 0 0 0 0 1.3919 5.1089 0.2533 H 0 0 0 0 0 0 3.8534 4.6755 0.0355 H 0 0 0 0 0 0 4.6902 2.3708 -0.3813 H 0 0 0 0 0 0 3.0887 0.4593 -0.5942 H 0 0 0 0 0 0 0.3629 -0.1308 -0.5220 H 0 0 0 0 0 0 -0.9374 3.2909 -1.8176 H 0 0 0 0 0 0 -3.2609 1.4489 3.0406 H 0 0 0 0 0 0 -3.5205 1.6020 4.7632 H 0 0 0 0 0 0 -4.7108 2.2421 3.6387 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 2 21 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 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 20 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 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 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 > ZINC00100053 > 6_R_4_10_8_7 > 10_R_20_18_11_6 > 11.8121 > 0.000112983 > 1 > 6_R_4_10_8_7 > 10_R_20_18_11_6 > 6_R_4_10_8_7 > 10_R_20_18_11_6 > ZINC00100053-177 $$$$ ZINC00102305 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.5410 5.0746 -0.3577 C 0 0 0 0 0 0 -1.2868 5.9288 -0.2061 C 0 0 0 0 0 0 -1.3489 7.1890 -0.5124 N 0 0 0 0 0 0 -0.2135 7.9768 -0.2977 C 0 0 0 0 0 0 -0.2552 9.3469 -0.6274 C 0 0 0 0 0 0 0.8703 10.1650 -0.4096 C 0 0 0 0 0 0 2.0452 9.6178 0.1407 C 0 0 0 0 0 0 2.0943 8.2500 0.4724 C 0 0 0 0 0 0 0.9666 7.4284 0.2540 C 0 0 0 0 0 0 0.9894 5.9619 0.5861 C 0 0 0 0 0 0 2.0052 5.4663 1.0844 O 0 0 0 0 0 0 -0.1451 5.2562 0.3114 N 0 0 0 0 0 0 -0.1175 3.8340 0.4773 C 0 0 0 0 0 0 -0.1748 2.9826 -0.6515 C 0 0 0 0 0 0 -0.1668 1.5845 -0.4849 C 0 0 0 0 0 0 -0.0962 1.0278 0.8061 C 0 0 0 0 0 0 -0.0262 1.8669 1.9331 C 0 0 0 0 0 0 -0.0385 3.2667 1.7715 C 0 0 0 0 0 0 0.0528 1.3145 3.1768 O 0 0 0 0 0 0 -2.6563 4.3653 0.4621 H 0 0 0 0 0 0 -3.4288 5.7077 -0.3576 H 0 0 0 0 0 0 -2.5195 4.5311 -1.3018 H 0 0 0 0 0 0 -1.1540 9.7754 -1.0477 H 0 0 0 0 0 0 0.8310 11.2141 -0.6646 H 0 0 0 0 0 0 2.9087 10.2457 0.3074 H 0 0 0 0 0 0 2.9984 7.8309 0.8921 H 0 0 0 0 0 0 -0.2208 3.3948 -1.6497 H 0 0 0 0 0 0 -0.2099 0.9356 -1.3474 H 0 0 0 0 0 0 -0.0864 -0.0453 0.9327 H 0 0 0 0 0 0 0.0176 3.9121 2.6362 H 0 0 0 0 0 0 0.2207 1.9427 3.8620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00102305 > 34.9696 > 0.000119975 > 1 > ZINC00102305-178 $$$$ ZINC00103043 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8509 5.8862 -0.4950 C 0 0 0 0 0 0 -2.5433 5.0991 -0.2878 C 0 0 0 0 0 0 -1.2832 5.9694 -0.1510 C 0 0 0 0 0 0 -1.3350 7.2367 -0.4367 N 0 0 0 0 0 0 -0.1842 8.0082 -0.2492 C 0 0 0 0 0 0 -0.2210 9.3835 -0.5566 C 0 0 0 0 0 0 0.9217 10.1848 -0.3674 C 0 0 0 0 0 0 2.1088 9.6152 0.1316 C 0 0 0 0 0 0 2.1528 8.2419 0.4408 C 0 0 0 0 0 0 1.0076 7.4375 0.2509 C 0 0 0 0 0 0 1.0223 5.9670 0.5622 C 0 0 0 0 0 0 2.0479 5.4501 1.0168 O 0 0 0 0 0 0 -0.1301 5.2808 0.3192 N 0 0 0 0 0 0 -0.1183 3.8619 0.4980 C 0 0 0 0 0 0 -0.0998 3.0026 -0.6253 C 0 0 0 0 0 0 -0.1069 1.6061 -0.4462 C 0 0 0 0 0 0 -0.1265 1.0610 0.8517 C 0 0 0 0 0 0 -0.1314 1.9098 1.9739 C 0 0 0 0 0 0 -0.1282 3.3082 1.7998 C 0 0 0 0 0 0 -0.1398 1.3679 3.2247 O 0 0 0 0 0 0 -4.0388 6.5695 0.3342 H 0 0 0 0 0 0 -3.8222 6.4743 -1.4134 H 0 0 0 0 0 0 -4.7030 5.2100 -0.5652 H 0 0 0 0 0 0 -2.4131 4.4227 -1.1324 H 0 0 0 0 0 0 -2.6596 4.4794 0.6020 H 0 0 0 0 0 0 -1.1289 9.8287 -0.9380 H 0 0 0 0 0 0 0.8863 11.2381 -0.6051 H 0 0 0 0 0 0 2.9856 10.2301 0.2764 H 0 0 0 0 0 0 3.0658 7.8054 0.8217 H 0 0 0 0 0 0 -0.0769 3.4079 -1.6272 H 0 0 0 0 0 0 -0.0926 0.9495 -1.3039 H 0 0 0 0 0 0 -0.1285 -0.0110 0.9880 H 0 0 0 0 0 0 -0.1294 3.9622 2.6598 H 0 0 0 0 0 0 -0.0195 2.0006 3.9156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00103043 > 38.4833 > 0.000102121 > 1 > ZINC00103043-179 $$$$ ZINC00103356 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0640 -8.5912 -0.6486 C 0 0 0 0 0 0 0.3324 -7.1216 -0.4968 C 0 0 0 0 0 0 -0.8526 -6.3394 -0.4734 O 0 0 0 0 0 0 -0.7314 -4.9745 -0.3307 C 0 0 0 0 0 0 -1.9260 -4.2299 -0.2923 C 0 0 0 0 0 0 -1.9011 -2.8297 -0.1485 C 0 0 0 0 0 0 -0.6728 -2.1481 -0.0344 C 0 0 0 0 0 0 0.5284 -2.8869 -0.0815 C 0 0 0 0 0 0 0.5026 -4.2875 -0.2247 C 0 0 0 0 0 0 -0.6795 -0.8053 0.0805 N 0 0 0 0 0 0 0.0182 0.1048 0.7884 C 0 0 0 0 0 0 -0.3094 1.4718 0.7759 C 0 0 0 0 0 0 -1.2606 2.3652 0.1780 C 0 0 0 0 0 0 -1.0654 3.6068 0.5610 N 0 0 0 0 0 0 0.0019 3.5592 1.4029 N 0 0 0 0 0 0 0.3629 4.3930 1.8422 H 0 0 0 0 0 0 0.5124 2.2897 1.5783 C 0 0 0 0 0 0 1.5583 1.9041 2.3416 N 0 0 0 0 0 0 1.7427 0.5899 2.2509 C 0 0 0 0 0 0 1.0559 -0.3012 1.5405 N 0 0 0 0 0 0 -0.6928 -8.9125 0.1819 H 0 0 0 0 0 0 -0.6209 -8.7509 -1.5720 H 0 0 0 0 0 0 0.8165 -9.2332 -0.6716 H 0 0 0 0 0 0 0.9682 -6.8251 -1.3325 H 0 0 0 0 0 0 0.8961 -6.9874 0.4279 H 0 0 0 0 0 0 -2.8729 -4.7427 -0.3729 H 0 0 0 0 0 0 -2.8370 -2.2919 -0.1193 H 0 0 0 0 0 0 1.4814 -2.3841 -0.0070 H 0 0 0 0 0 0 1.4465 -4.8085 -0.2508 H 0 0 0 0 0 0 -1.5051 -0.3959 -0.3213 H 0 0 0 0 0 0 -2.0641 2.1388 -0.5080 H 0 0 0 0 0 0 2.5618 0.1917 2.8313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC00103356 > -96.174 > 7.75305e-05 > 1 > ZINC00103356-180 $$$$ ZINC00104010 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1222 1.5191 -0.0748 C 0 0 0 0 0 0 -0.5646 1.6997 1.1547 O 0 0 0 0 0 0 -1.8562 1.2310 1.2523 C 0 0 0 0 0 0 -2.5624 0.6072 0.1955 C 0 0 0 0 0 0 -3.8839 0.1587 0.3882 C 0 0 0 0 0 0 -4.5292 0.3140 1.6351 C 0 0 0 0 0 0 -3.8236 0.9465 2.6852 C 0 0 0 0 0 0 -2.5027 1.3948 2.4919 C 0 0 0 0 0 0 -5.9735 -0.1714 1.8057 C 0 0 1 0 0 0 -6.6226 0.5316 1.2817 H 0 0 0 0 0 0 -6.1812 -1.4951 1.2238 N 0 0 0 0 0 0 -5.8482 -2.6020 1.9171 C 0 0 0 0 0 0 -5.5467 -3.8069 1.2511 C 0 0 0 0 0 0 -5.1808 -4.9464 1.9946 C 0 0 0 0 0 0 -5.1195 -4.8849 3.4010 C 0 0 0 0 0 0 -5.4292 -3.6831 4.0686 C 0 0 0 0 0 0 -5.7945 -2.5372 3.3305 C 0 0 0 0 0 0 -6.1700 -1.2561 4.0236 C 0 0 0 0 0 0 -6.2958 -1.1720 5.2444 O 0 0 0 0 0 0 -6.4153 -0.2268 3.2017 N 0 0 0 0 0 0 0.2146 0.4621 -0.3283 H 0 0 0 0 0 0 1.1296 1.9258 0.0130 H 0 0 0 0 0 0 -0.3756 2.0453 -0.8903 H 0 0 0 0 0 0 -2.1128 0.4606 -0.7743 H 0 0 0 0 0 0 -4.4025 -0.3118 -0.4333 H 0 0 0 0 0 0 -4.2775 1.0937 3.6536 H 0 0 0 0 0 0 -1.9748 1.8701 3.3059 H 0 0 0 0 0 0 -6.1258 -1.5541 0.2181 H 0 0 0 0 0 0 -5.5875 -3.8659 0.1736 H 0 0 0 0 0 0 -4.9464 -5.8694 1.4850 H 0 0 0 0 0 0 -4.8405 -5.7605 3.9698 H 0 0 0 0 0 0 -5.3940 -3.6385 5.1481 H 0 0 0 0 0 0 -6.7348 0.6258 3.6304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00104010 > 9_S_20_11_6_10 > -17.6254 > 0.000175183 > 1 > 9_S_20_11_6_10 > 9_S_20_11_6_10 > ZINC00104010-181 $$$$ ZINC00104013 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.7533 4.2364 -7.0363 C 0 0 0 0 0 0 0.5059 4.0101 -6.3970 O 0 0 0 0 0 0 0.4684 4.0296 -5.0202 C 0 0 0 0 0 0 -0.7743 3.7710 -4.4117 C 0 0 0 0 0 0 -0.9084 3.7698 -3.0099 C 0 0 0 0 0 0 0.2087 4.0234 -2.1803 C 0 0 0 0 0 0 1.4535 4.2928 -2.7912 C 0 0 0 0 0 0 1.5873 4.2937 -4.1936 C 0 0 0 0 0 0 0.0951 4.0460 -0.6515 C 0 0 2 0 0 0 0.1264 5.0889 -0.3330 H 0 0 0 0 0 0 1.2032 3.3453 -0.0072 N 0 0 0 0 0 0 1.1745 2.0043 0.1246 C 0 0 0 0 0 0 2.3684 1.2656 0.2478 C 0 0 0 0 0 0 2.3160 -0.1375 0.3636 C 0 0 0 0 0 0 1.0739 -0.8027 0.3606 C 0 0 0 0 0 0 -0.1212 -0.0645 0.2463 C 0 0 0 0 0 0 -0.0765 1.3409 0.1278 C 0 0 0 0 0 0 -1.3404 2.1525 0.0473 C 0 0 0 0 0 0 -2.4577 1.6609 0.1998 O 0 0 0 0 0 0 -1.1509 3.4648 -0.1448 N 0 0 0 0 0 0 2.1426 5.2298 -6.8097 H 0 0 0 0 0 0 2.4900 3.4844 -6.7504 H 0 0 0 0 0 0 1.6205 4.1732 -8.1162 H 0 0 0 0 0 0 -1.6357 3.5691 -5.0315 H 0 0 0 0 0 0 -1.8815 3.5657 -2.5890 H 0 0 0 0 0 0 2.3205 4.4991 -2.1821 H 0 0 0 0 0 0 2.5606 4.5005 -4.6107 H 0 0 0 0 0 0 2.1122 3.7750 -0.0918 H 0 0 0 0 0 0 3.3266 1.7636 0.2487 H 0 0 0 0 0 0 3.2306 -0.7048 0.4547 H 0 0 0 0 0 0 1.0355 -1.8789 0.4515 H 0 0 0 0 0 0 -1.0750 -0.5731 0.2560 H 0 0 0 0 0 0 -1.9734 4.0448 -0.1356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00104013 > 9_R_20_11_6_10 > -17.6254 > 0.000169664 > 1 > 9_R_20_11_6_10 > 9_R_20_11_6_10 > ZINC00104013-182 $$$$ ZINC00105896 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.3594 6.4687 0.0522 C 0 0 0 0 0 0 -2.1323 6.5912 -0.6279 C 0 0 0 0 0 0 -1.2228 5.5150 -0.6419 C 0 0 0 0 0 0 -1.5334 4.3113 0.0287 C 0 0 0 0 0 0 -2.7709 4.1910 0.6981 C 0 0 0 0 0 0 -3.6801 5.2671 0.7128 C 0 0 0 0 0 0 -0.6253 3.2249 0.0260 N 0 0 0 0 0 0 0.7522 3.2301 0.1873 C 0 0 0 0 0 0 1.1461 1.9358 0.1085 C 0 0 0 0 0 0 -0.0205 1.1589 -0.0847 C 0 0 0 0 0 0 -1.0892 1.9501 -0.1201 N 0 0 0 0 0 0 2.5440 1.5922 0.2447 C 0 0 0 0 0 0 3.4547 2.5496 0.6079 C 0 0 0 0 0 0 5.0759 1.9147 0.6404 S 0 0 0 0 0 0 4.4162 0.3472 0.1732 C 0 0 0 0 0 0 3.0955 0.3326 0.0017 N 0 0 0 0 0 0 5.2154 -0.7610 -0.0015 N 0 0 0 0 0 0 3.0755 3.9696 0.9477 C 0 0 0 0 0 0 1.6794 4.3987 0.3924 C 0 0 0 0 0 0 -4.0587 7.2926 0.0602 H 0 0 0 0 0 0 -1.8922 7.5084 -1.1458 H 0 0 0 0 0 0 -0.2963 5.6136 -1.1857 H 0 0 0 0 0 0 -3.0202 3.2677 1.2016 H 0 0 0 0 0 0 -4.6243 5.1668 1.2282 H 0 0 0 0 0 0 -0.1267 0.0886 -0.1863 H 0 0 0 0 0 0 6.2162 -0.6574 -0.0617 H 0 0 0 0 0 0 4.8148 -1.5789 -0.4346 H 0 0 0 0 0 0 3.8469 4.6684 0.6231 H 0 0 0 0 0 0 3.0435 4.0424 2.0352 H 0 0 0 0 0 0 1.8336 4.8698 -0.5782 H 0 0 0 0 0 0 1.2260 5.1546 1.0342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00105896 > 5.20602 > 0.000115848 > 1 > ZINC00105896-183 $$$$ ZINC00106029 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.9142 2.0444 -0.1113 C 0 0 0 0 0 0 2.5813 1.3096 -0.0484 C 0 0 0 0 0 0 2.4485 -0.0482 -0.0165 C 0 0 0 0 0 0 1.1110 -0.6959 0.0483 C 0 0 0 0 0 0 0.9292 -1.9110 0.0811 O 0 0 0 0 0 0 0.0383 0.1219 0.0711 N 0 0 0 0 0 0 -0.8746 -0.2990 0.1153 H 0 0 0 0 0 0 0.1193 1.5217 0.0388 C 0 0 0 0 0 0 1.3950 2.1131 -0.0199 C 0 0 0 0 0 0 1.0818 3.4415 -0.0485 C 0 0 0 0 0 0 -0.2976 3.5892 0.0142 N 0 0 0 0 0 0 -0.8971 2.3691 0.0472 N 0 0 0 0 0 0 -1.0762 4.7710 0.0257 C 0 0 0 0 0 0 -0.6710 5.8884 0.7898 C 0 0 0 0 0 0 -1.4453 7.0655 0.7892 C 0 0 0 0 0 0 -2.6295 7.1302 0.0298 C 0 0 0 0 0 0 -3.0444 6.0151 -0.7235 C 0 0 0 0 0 0 -2.2717 4.8373 -0.7229 C 0 0 0 0 0 0 1.9476 4.4889 -0.1452 O 0 0 0 0 0 0 3.6654 -0.9654 -0.0438 C 0 0 0 0 0 0 4.7764 1.3800 -0.1241 H 0 0 0 0 0 0 3.9597 2.6600 -1.0101 H 0 0 0 0 0 0 4.0189 2.7020 0.7521 H 0 0 0 0 0 0 0.2213 5.8437 1.3980 H 0 0 0 0 0 0 -1.1363 7.9168 1.3790 H 0 0 0 0 0 0 -3.2255 8.0320 0.0324 H 0 0 0 0 0 0 -3.9576 6.0603 -1.2995 H 0 0 0 0 0 0 -2.5952 3.9820 -1.2993 H 0 0 0 0 0 0 1.4358 5.2545 -0.3585 H 0 0 0 0 0 0 3.4017 -2.0235 -0.0316 H 0 0 0 0 0 0 4.2508 -0.7886 -0.9459 H 0 0 0 0 0 0 4.2973 -0.7779 0.8242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00106029 > 14.2908 > 0.000115981 > 1 > ZINC00106029-184 $$$$ ZINC00106297 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 0.9700 4.2640 -1.1932 C 0 0 0 0 0 0 0.6161 3.4976 0.1029 C 0 0 2 0 0 0 1.1776 4.1578 1.4056 C 0 0 1 0 0 0 0.6780 5.0686 1.7395 H 0 0 0 0 0 0 1.1402 2.9883 2.4056 C 0 0 0 0 0 0 2.0178 2.0897 1.5180 C 0 0 1 0 0 0 2.2784 1.1205 1.9462 H 0 0 0 0 0 0 1.2106 2.0646 0.1854 C 0 0 1 0 0 0 1.8317 1.8049 -0.6724 H 0 0 0 0 0 0 -0.0294 1.1709 0.2054 C 0 0 0 0 0 0 0.0453 -0.0562 0.2893 O 0 0 0 0 0 0 -1.1482 1.9054 0.1713 N 0 0 0 0 0 0 -0.8951 3.2208 0.1386 C 0 0 0 0 0 0 -1.7278 4.1294 0.1638 O 0 0 0 0 0 0 -2.4472 1.3530 0.0637 C 0 0 0 0 0 0 -3.1802 1.0181 1.2227 C 0 0 0 0 0 0 -4.4718 0.4707 1.1012 C 0 0 0 0 0 0 -5.0298 0.2580 -0.1746 C 0 0 0 0 0 0 -4.2981 0.5909 -1.3316 C 0 0 0 0 0 0 -3.0050 1.1386 -1.2151 C 0 0 0 0 0 0 -2.2909 1.4595 -2.3348 O 0 0 0 0 0 0 3.1843 3.0353 1.3140 C 0 0 0 0 0 0 2.6838 4.2729 1.2548 C 0 0 0 0 0 0 0.4825 3.8231 -2.0644 H 0 0 0 0 0 0 0.6440 5.3029 -1.1292 H 0 0 0 0 0 0 2.0417 4.2629 -1.3901 H 0 0 0 0 0 0 0.1467 2.5945 2.6245 H 0 0 0 0 0 0 1.6126 3.2318 3.3605 H 0 0 0 0 0 0 -2.7565 1.1792 2.2031 H 0 0 0 0 0 0 -5.0341 0.2141 1.9875 H 0 0 0 0 0 0 -6.0209 -0.1620 -0.2657 H 0 0 0 0 0 0 -4.7398 0.4204 -2.3019 H 0 0 0 0 0 0 -2.7640 1.2873 -3.1337 H 0 0 0 0 0 0 4.2165 2.7310 1.2120 H 0 0 0 0 0 0 3.2183 5.1977 1.0900 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 8 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 5 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 8 1 0 0 0 6 22 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 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 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 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 20 21 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00106297 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > 76.1957 > 7.54946e-05 > 1 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > ZINC00106297-185 $$$$ ZINC00106299 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.7328 -0.5377 1.0837 C 0 0 0 0 0 0 0.0966 -0.0216 -0.1160 C 0 0 2 0 0 0 -0.3134 -0.6520 -1.4883 C 0 0 1 0 0 0 -1.2558 -0.3068 -1.9169 H 0 0 0 0 0 0 0.9321 -0.3882 -2.3531 C 0 0 0 0 0 0 1.8675 -1.1223 -1.3779 C 0 0 1 0 0 0 2.9078 -1.2017 -1.6978 H 0 0 0 0 0 0 1.6074 -0.3588 -0.0446 C 0 0 1 0 0 0 1.8776 -0.9503 0.8310 H 0 0 0 0 0 0 2.2697 1.0152 0.0423 C 0 0 0 0 0 0 3.4915 1.1360 0.1382 O 0 0 0 0 0 0 1.3595 2.0066 0.0057 N 0 0 0 0 0 0 0.1111 1.5145 -0.1113 C 0 0 0 0 0 0 -0.9303 2.1681 -0.1946 O 0 0 0 0 0 0 1.6774 3.4052 0.0485 C 0 0 0 0 0 0 2.7296 3.9317 -0.7409 C 0 0 0 0 0 0 3.0405 5.3041 -0.6966 C 0 0 0 0 0 0 2.3030 6.1695 0.1317 C 0 0 0 0 0 0 1.2524 5.6630 0.9168 C 0 0 0 0 0 0 0.9427 4.2886 0.8788 C 0 0 0 0 0 0 0.5381 6.5108 1.7104 O 0 0 0 0 0 0 1.1222 -2.4388 -1.2897 C 0 0 0 0 0 0 -0.1823 -2.1593 -1.3641 C 0 0 0 0 0 0 -1.7996 -0.3945 0.9062 H 0 0 0 0 0 0 -0.5678 -1.5990 1.2685 H 0 0 0 0 0 0 -0.4820 -0.0091 2.0045 H 0 0 0 0 0 0 1.1692 0.6635 -2.5207 H 0 0 0 0 0 0 0.8780 -0.8703 -3.3326 H 0 0 0 0 0 0 3.3122 3.2889 -1.3859 H 0 0 0 0 0 0 3.8473 5.6946 -1.2992 H 0 0 0 0 0 0 2.5412 7.2228 0.1635 H 0 0 0 0 0 0 0.1347 3.9102 1.4877 H 0 0 0 0 0 0 -0.1942 6.0961 2.1390 H 0 0 0 0 0 0 1.5879 -3.4064 -1.1649 H 0 0 0 0 0 0 -1.0130 -2.8487 -1.3091 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 8 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 5 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 8 1 0 0 0 6 22 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 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 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 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 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00106299 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > 96.4241 > 0.000169578 > 1 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > 2_S_13_8_3_1 > 3_S_2_23_5_4 > 6_R_8_22_5_7 > 8_R_10_2_6_9 > ZINC00106299-186 $$$$ ZINC00106612 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.3068 3.9870 -1.3078 C 0 0 0 0 0 0 -1.0006 3.5722 -1.0073 C 0 0 0 0 0 0 -1.2061 2.4011 -0.2558 C 0 0 0 0 0 0 -0.1200 1.6285 0.2124 C 0 0 0 0 0 0 1.2038 2.0644 -0.0800 C 0 0 0 0 0 0 1.4000 3.2330 -0.8469 C 0 0 0 0 0 0 2.3120 1.4286 0.3340 N 0 0 0 0 0 0 2.5315 0.7228 1.5879 C 0 0 2 0 0 0 3.5431 0.3338 1.4620 H 0 0 0 0 0 0 1.6158 -0.4836 1.7774 C 0 0 0 0 0 0 0.2988 -0.5255 1.4385 C 0 0 0 0 0 0 -0.4589 0.5039 0.8846 N 0 0 0 0 0 0 -0.5798 -1.7514 1.6805 C 0 0 0 0 0 0 -0.0003 -2.7016 2.7335 C 0 0 0 0 0 0 1.4732 -2.9945 2.4464 C 0 0 0 0 0 0 2.2757 -1.6979 2.3504 C 0 0 0 0 0 0 3.4441 -1.7235 2.7405 O 0 0 0 0 0 0 2.5821 1.6368 2.8125 C 0 0 0 0 0 0 1.4928 2.4401 3.2050 C 0 0 0 0 0 0 1.6104 3.2336 4.3591 C 0 0 0 0 0 0 2.8122 3.1886 5.0837 C 0 0 0 0 0 0 3.8556 2.4162 4.7309 N 0 0 0 0 0 0 3.7344 1.6533 3.6262 C 0 0 0 0 0 0 0.4736 4.8839 -1.8870 H 0 0 0 0 0 0 -1.8457 4.1477 -1.3568 H 0 0 0 0 0 0 -2.2210 2.0975 -0.0468 H 0 0 0 0 0 0 2.3983 3.5740 -1.0782 H 0 0 0 0 0 0 3.1665 1.7505 -0.0925 H 0 0 0 0 0 0 -1.4455 0.3088 0.8350 H 0 0 0 0 0 0 -1.5886 -1.4557 1.9735 H 0 0 0 0 0 0 -0.6735 -2.2844 0.7326 H 0 0 0 0 0 0 -0.0966 -2.2549 3.7247 H 0 0 0 0 0 0 -0.5707 -3.6304 2.7568 H 0 0 0 0 0 0 1.8974 -3.6212 3.2312 H 0 0 0 0 0 0 1.5798 -3.5364 1.5069 H 0 0 0 0 0 0 0.5749 2.4511 2.6403 H 0 0 0 0 0 0 0.7960 3.8628 4.6844 H 0 0 0 0 0 0 2.9371 3.7861 5.9746 H 0 0 0 0 0 0 4.5896 1.0402 3.3819 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 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 16 1 0 0 0 10 11 2 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 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 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC00106612 > 8_S_7_10_18_9 > 20.144 > 0.000100284 > 1 > 8_S_7_10_18_9 > 8_S_7_10_18_9 > ZINC00106612-187 $$$$ ZINC00106837 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1016 7.2333 0.1989 C 0 0 0 0 0 0 -0.5000 5.8545 0.0236 C 0 0 0 0 0 0 0.8668 5.7206 -0.3335 C 0 0 0 0 0 0 1.4523 4.4444 -0.4922 C 0 0 0 0 0 0 0.6299 3.3238 -0.2914 C 0 0 0 0 0 0 -0.7112 3.4433 0.0474 C 0 0 0 0 0 0 -1.3043 4.7063 0.2186 C 0 0 0 0 0 0 -1.3519 2.0803 0.1950 C 0 0 2 0 0 0 -0.1038 1.2098 -0.1029 C 0 0 0 0 0 0 -0.0977 -0.0175 -0.0677 O 0 0 0 0 0 0 0.9603 1.9720 -0.3727 N 0 0 0 0 0 0 -2.4889 1.8868 -0.8375 C 0 0 0 0 0 0 -3.0733 0.4675 -0.9387 C 0 0 0 0 0 0 -3.2386 -0.1909 0.0897 O 0 0 0 0 0 0 -3.4635 -0.0797 -2.2412 C 0 0 0 0 0 0 -3.9236 -1.3412 -2.5222 C 0 0 0 0 0 0 -4.2219 -1.5332 -3.9042 C 0 0 0 0 0 0 -3.9903 -0.4124 -4.6590 C 0 0 0 0 0 0 -3.4001 0.9072 -3.6843 S 0 0 0 0 0 0 -1.7967 1.8657 1.5218 O 0 0 0 0 0 0 -1.4660 7.6101 -0.7570 H 0 0 0 0 0 0 -1.9369 7.2082 0.8996 H 0 0 0 0 0 0 -0.3613 7.9340 0.5860 H 0 0 0 0 0 0 1.4746 6.6019 -0.4799 H 0 0 0 0 0 0 2.4952 4.3415 -0.7542 H 0 0 0 0 0 0 -2.3444 4.7847 0.5009 H 0 0 0 0 0 0 1.8854 1.6237 -0.5626 H 0 0 0 0 0 0 -3.3037 2.5767 -0.6230 H 0 0 0 0 0 0 -2.0911 2.1731 -1.8087 H 0 0 0 0 0 0 -4.0503 -2.1216 -1.7846 H 0 0 0 0 0 0 -4.5913 -2.4741 -4.2874 H 0 0 0 0 0 0 -4.1303 -0.2798 -5.7228 H 0 0 0 0 0 0 -2.0240 0.9434 1.5766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00106837 > 8_S_20_9_6_12 > 12.2939 > 9.54265e-05 > 1 > 8_S_20_9_6_12 > 8_S_20_9_6_12 > ZINC00106837-188 $$$$ ZINC00107646 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.1596 -1.1996 -0.1771 C 0 0 0 0 0 0 1.2375 -0.0303 -0.0804 C 0 0 0 0 0 0 -0.1307 0.0958 0.0056 C 0 0 0 0 0 0 -0.4005 1.4558 0.1033 N 0 0 0 0 0 0 0.7741 2.0826 0.0627 C 0 0 0 0 0 0 1.8166 1.2098 -0.0507 O 0 0 0 0 0 0 1.0950 3.5426 0.1245 C 0 0 0 0 0 0 0.2057 4.3885 0.2366 O 0 0 0 0 0 0 2.4140 3.7717 0.0445 N 0 0 0 0 0 0 3.0537 4.9407 0.0674 C 0 0 0 0 0 0 2.5795 6.0701 0.1670 O 0 0 0 0 0 0 4.3516 4.6446 -0.0417 O 0 0 0 0 0 0 5.2927 5.7050 -0.0465 C 0 0 0 0 0 0 -1.2144 -0.8973 0.0136 C 0 0 0 0 0 0 -1.0271 -2.1876 -0.5312 C 0 0 0 0 0 0 -2.0708 -3.1341 -0.5105 C 0 0 0 0 0 0 -3.3151 -2.7992 0.0556 C 0 0 0 0 0 0 -3.5147 -1.5159 0.5977 C 0 0 0 0 0 0 -2.4697 -0.5715 0.5752 C 0 0 0 0 0 0 2.1832 -1.5907 -1.1942 H 0 0 0 0 0 0 3.1763 -0.9207 0.0997 H 0 0 0 0 0 0 1.8413 -2.0004 0.4908 H 0 0 0 0 0 0 2.9769 2.9419 -0.0433 H 0 0 0 0 0 0 5.2364 6.2781 0.8801 H 0 0 0 0 0 0 6.3029 5.3072 -0.1412 H 0 0 0 0 0 0 5.1116 6.3809 -0.8834 H 0 0 0 0 0 0 -0.0859 -2.4591 -0.9820 H 0 0 0 0 0 0 -1.9179 -4.1167 -0.9330 H 0 0 0 0 0 0 -4.1170 -3.5234 0.0707 H 0 0 0 0 0 0 -4.4691 -1.2522 1.0299 H 0 0 0 0 0 0 -2.6326 0.4121 0.9929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00107646 > -13.75 > 8.35596e-05 > 1 > ZINC00107646-189 $$$$ ZINC00107871 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.3347 -0.6608 -3.2992 C 0 0 0 0 0 0 -5.6948 0.2622 -2.2873 O 0 0 0 0 0 0 -4.8351 1.2432 -1.9574 C 0 0 0 0 0 0 -3.7368 1.3936 -2.4940 O 0 0 0 0 0 0 -5.3402 2.1221 -0.8928 C 0 0 0 0 0 0 -4.6636 2.9690 -0.0352 C 0 0 0 0 0 0 -5.5738 3.6952 0.7989 C 0 0 0 0 0 0 -6.8929 3.3937 0.5905 C 0 0 0 0 0 0 -7.0745 2.1976 -0.6534 S 0 0 0 0 0 0 -3.2179 3.1355 0.0707 C 0 0 0 0 0 0 -2.4541 4.2319 0.3590 C 0 0 0 0 0 0 -1.1024 3.7862 0.3488 C 0 0 0 0 0 0 -1.1402 2.4493 0.0603 C 0 0 0 0 0 0 -2.4296 2.0378 -0.0861 O 0 0 0 0 0 0 -0.1297 1.4268 -0.0880 C 0 0 0 0 0 0 -0.2106 0.1850 -0.6506 C 0 0 0 0 0 0 1.0930 -0.3626 -0.4784 C 0 0 0 0 0 0 1.9142 0.4649 0.1516 N 0 0 0 0 0 0 1.5146 2.3626 0.8740 H 0 0 0 0 0 0 1.1542 1.5530 0.3892 N 0 0 0 0 0 0 -5.1630 -0.1498 -4.2474 H 0 0 0 0 0 0 -4.4277 -1.2018 -3.0260 H 0 0 0 0 0 0 -6.1350 -1.3865 -3.4423 H 0 0 0 0 0 0 -5.2225 4.4058 1.5332 H 0 0 0 0 0 0 -7.7643 3.7930 1.0898 H 0 0 0 0 0 0 -2.8238 5.2296 0.5440 H 0 0 0 0 0 0 -0.2131 4.3731 0.5224 H 0 0 0 0 0 0 -1.0765 -0.2578 -1.1198 H 0 0 0 0 0 0 1.4628 -1.3304 -0.7858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 M END > ZINC00107871 > 3.84192 > 0.000134936 > 1 > ZINC00107871-190 $$$$ ZINC00108246 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.7416 0.6464 2.8363 C 0 0 0 0 0 0 -1.2555 0.7890 2.4875 C 0 0 1 0 0 0 -0.6936 0.9733 3.4046 H 0 0 0 0 0 0 -0.6577 -0.4656 1.8009 C 0 0 0 0 0 0 0.2828 0.0496 0.8382 N 0 0 0 0 0 0 1.2805 -0.4298 0.0686 C 0 0 0 0 0 0 1.8458 0.5485 -0.6630 N 0 0 0 0 0 0 1.1677 1.7190 -0.3561 N 0 0 0 0 0 0 0.2616 1.3365 0.5365 C 0 0 0 0 0 0 -0.9480 2.2342 1.4090 S 0 0 0 0 0 0 1.7374 -1.8210 0.0351 C 0 0 0 0 0 0 0.7851 -2.8647 0.0455 C 0 0 0 0 0 0 1.1937 -4.2131 0.0514 C 0 0 0 0 0 0 0.2357 -5.2483 0.0630 C 0 0 0 0 0 0 0.6511 -6.5943 0.0719 C 0 0 0 0 0 0 2.0238 -6.9093 0.0686 C 0 0 0 0 0 0 2.9842 -5.8790 0.0550 C 0 0 0 0 0 0 2.5732 -4.5301 0.0458 C 0 0 0 0 0 0 3.5274 -3.4942 0.0263 C 0 0 0 0 0 0 3.1191 -2.1463 0.0139 C 0 0 0 0 0 0 4.0879 -1.1822 -0.0157 O 0 0 0 0 0 0 -2.9111 -0.2005 3.5017 H 0 0 0 0 0 0 -3.1106 1.5409 3.3394 H 0 0 0 0 0 0 -3.3470 0.4977 1.9416 H 0 0 0 0 0 0 -1.4225 -1.0307 1.2677 H 0 0 0 0 0 0 -0.1536 -1.1271 2.5066 H 0 0 0 0 0 0 -0.2681 -2.6315 0.0377 H 0 0 0 0 0 0 -0.8199 -5.0188 0.0641 H 0 0 0 0 0 0 -0.0837 -7.3864 0.0801 H 0 0 0 0 0 0 2.3415 -7.9421 0.0743 H 0 0 0 0 0 0 4.0355 -6.1290 0.0497 H 0 0 0 0 0 0 4.5823 -3.7275 0.0154 H 0 0 0 0 0 0 3.7464 -0.3280 -0.2626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC00108246 > 2_S_10_4_1_3 > 30.4334 > 0.00010658 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC00108246-191 $$$$ ZINC00108249 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -4.4872 0.7415 3.6524 C 0 0 0 0 0 0 -4.1374 0.9322 2.1719 C 0 0 2 0 0 0 -4.6789 0.1897 1.5837 H 0 0 0 0 0 0 -2.6241 0.7759 1.8713 C 0 0 0 0 0 0 -2.3286 1.7850 0.8852 N 0 0 0 0 0 0 -1.2855 2.1358 0.1069 C 0 0 0 0 0 0 -1.5491 3.2542 -0.5929 N 0 0 0 0 0 0 -2.8312 3.6495 -0.2413 N 0 0 0 0 0 0 -3.2179 2.7312 0.6372 C 0 0 0 0 0 0 -4.6883 2.5633 1.5530 S 0 0 0 0 0 0 -0.0012 1.4393 0.0412 C 0 0 0 0 0 0 0.0198 0.0340 -0.0969 C 0 0 0 0 0 0 1.2417 -0.6672 -0.1249 C 0 0 0 0 0 0 1.2551 -2.0710 -0.2605 C 0 0 0 0 0 0 2.4801 -2.7661 -0.2843 C 0 0 0 0 0 0 3.6941 -2.0607 -0.1738 C 0 0 0 0 0 0 3.6860 -0.6585 -0.0407 C 0 0 0 0 0 0 2.4623 0.0419 -0.0164 C 0 0 0 0 0 0 2.4466 1.4451 0.1091 C 0 0 0 0 0 0 1.2254 2.1464 0.1298 C 0 0 0 0 0 0 1.2651 3.5088 0.2377 O 0 0 0 0 0 0 -3.9944 1.4885 4.2757 H 0 0 0 0 0 0 -5.5617 0.8339 3.8139 H 0 0 0 0 0 0 -4.1833 -0.2441 4.0060 H 0 0 0 0 0 0 -2.3887 -0.2176 1.4921 H 0 0 0 0 0 0 -2.0096 0.9697 2.7514 H 0 0 0 0 0 0 -0.9071 -0.5093 -0.1950 H 0 0 0 0 0 0 0.3303 -2.6225 -0.3475 H 0 0 0 0 0 0 2.4891 -3.8415 -0.3888 H 0 0 0 0 0 0 4.6333 -2.5947 -0.1934 H 0 0 0 0 0 0 4.6219 -0.1245 0.0404 H 0 0 0 0 0 0 3.3738 1.9944 0.1838 H 0 0 0 0 0 0 0.4452 3.9215 -0.0147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC00108249 > 2_R_10_4_1_3 > 30.7906 > 0.000110078 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC00108249-192 $$$$ ZINC00111803 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4402 -6.8411 0.2750 C 0 0 0 0 0 0 -1.2917 -5.7626 0.9505 C 0 0 0 0 0 0 -0.8054 -4.4843 0.5788 O 0 0 0 0 0 0 -1.4083 -3.3831 1.0598 C 0 0 0 0 0 0 -2.3785 -3.4063 1.8180 O 0 0 0 0 0 0 -0.7721 -2.1398 0.5685 C 0 0 0 0 0 0 0.3266 -2.0614 -0.3263 C 0 0 0 0 0 0 0.6571 -0.8052 -0.5716 N 0 0 0 0 0 0 -0.2229 -0.0557 0.1375 N 0 0 0 0 0 0 -1.1004 -0.8459 0.8739 C 0 0 0 0 0 0 -2.1431 -0.2807 1.7916 C 0 0 0 0 0 0 -0.1353 1.3554 0.0646 C 0 0 0 0 0 0 -1.2892 2.1372 -0.1586 C 0 0 0 0 0 0 -1.1926 3.5406 -0.2303 C 0 0 0 0 0 0 0.0599 4.1691 -0.0871 C 0 0 0 0 0 0 1.2161 3.3929 0.1247 C 0 0 0 0 0 0 1.1183 1.9897 0.1957 C 0 0 0 0 0 0 0.1516 5.5028 -0.1554 N 0 0 0 0 0 0 -0.7920 -7.8372 0.5434 H 0 0 0 0 0 0 -0.4840 -6.7519 -0.8107 H 0 0 0 0 0 0 0.6043 -6.7622 0.5774 H 0 0 0 0 0 0 -1.2497 -5.8738 2.0351 H 0 0 0 0 0 0 -2.3356 -5.8635 0.6499 H 0 0 0 0 0 0 0.8843 -2.8589 -0.7960 H 0 0 0 0 0 0 -3.0921 -0.1595 1.2701 H 0 0 0 0 0 0 -2.3116 -0.9345 2.6467 H 0 0 0 0 0 0 -1.8435 0.6884 2.1901 H 0 0 0 0 0 0 -2.2499 1.6622 -0.2855 H 0 0 0 0 0 0 -2.0856 4.1241 -0.3992 H 0 0 0 0 0 0 2.1839 3.8599 0.2324 H 0 0 0 0 0 0 2.0057 1.3937 0.3516 H 0 0 0 0 0 0 1.0546 5.9513 -0.2106 H 0 0 0 0 0 0 -0.6326 6.0575 -0.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00111803 > -5.46176 > 7.47378e-05 > 1 > ZINC00111803-193 $$$$ ZINC00112828 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1271 -6.3761 0.5306 C 0 0 0 0 0 0 0.0620 -4.9360 0.3357 N 0 0 0 0 0 0 1.1939 -4.1485 0.1785 C 0 0 0 0 0 0 0.7849 -2.8616 0.0018 C 0 0 0 0 0 0 -0.6314 -2.8236 0.0674 C 0 0 0 0 0 0 -1.0700 -4.1053 0.2677 C 0 0 0 0 0 0 -2.4717 -4.5463 0.3872 C 0 0 0 0 0 0 -3.4092 -3.7659 0.2168 O 0 0 0 0 0 0 -2.6363 -5.8399 0.7061 O 0 0 0 0 0 0 -3.9482 -6.3526 0.8568 C 0 0 0 0 0 0 1.6833 -1.7204 -0.1976 C 0 0 0 0 0 0 1.5462 -0.6912 -1.0611 C 0 0 0 0 0 0 0.6022 -0.4313 -2.1550 C 0 0 0 0 0 0 -0.4313 -1.1923 -2.7357 C 0 0 0 0 0 0 -1.1572 -0.6295 -3.8105 C 0 0 0 0 0 0 -0.8403 0.6607 -4.3014 C 0 0 0 0 0 0 0.2177 1.4038 -3.7331 C 0 0 0 0 0 0 0.9184 0.8200 -2.6646 C 0 0 0 0 0 0 2.0198 1.3203 -1.9692 N 0 0 0 0 0 0 2.4471 0.4606 -1.0354 C 0 0 0 0 0 0 3.4222 0.6544 -0.3130 O 0 0 0 0 0 0 -0.2797 -6.6383 1.5076 H 0 0 0 0 0 0 -0.4367 -6.8847 -0.2519 H 0 0 0 0 0 0 1.1609 -6.7196 0.4857 H 0 0 0 0 0 0 2.1874 -4.5740 0.1987 H 0 0 0 0 0 0 -1.2701 -1.9557 -0.0194 H 0 0 0 0 0 0 -4.4809 -5.8285 1.6515 H 0 0 0 0 0 0 -4.5149 -6.2481 -0.0694 H 0 0 0 0 0 0 -3.9069 -7.4107 1.1141 H 0 0 0 0 0 0 2.4921 -1.6617 0.5183 H 0 0 0 0 0 0 -0.6628 -2.1879 -2.3930 H 0 0 0 0 0 0 -1.9577 -1.1950 -4.2657 H 0 0 0 0 0 0 -1.4038 1.0736 -5.1257 H 0 0 0 0 0 0 0.4791 2.3799 -4.1148 H 0 0 0 0 0 0 2.4575 2.2045 -2.1677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC00112828 > 23.5534 > 0.000120427 > 1 > ZINC00112828-194 $$$$ ZINC00113125 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 5.1022 -4.8117 -2.7295 C 0 0 0 0 0 0 3.5932 -4.7111 -2.8221 C 0 0 0 0 0 0 2.8579 -5.7020 -3.4992 C 0 0 0 0 0 0 1.4583 -5.5985 -3.5816 C 0 0 0 0 0 0 0.7869 -4.5093 -2.9922 C 0 0 0 0 0 0 1.5087 -3.5068 -2.3119 C 0 0 0 0 0 0 2.9215 -3.6199 -2.2338 C 0 0 0 0 0 0 0.7351 -2.3906 -1.7182 C 0 0 0 0 0 0 -0.6174 -2.3606 -1.8400 C 0 0 0 0 0 0 -1.3386 -3.4594 -2.5780 C 0 0 0 0 0 0 -2.5611 -3.4992 -2.7284 O 0 0 0 0 0 0 -0.5775 -4.4575 -3.1021 O 0 0 0 0 0 0 -1.4903 -1.2920 -1.2853 C 0 0 0 0 0 0 -1.2334 -0.2388 -0.6228 N 0 0 0 0 0 0 0.0029 0.2499 -0.1997 C 0 0 0 0 0 0 -0.0853 1.4607 0.5224 C 0 0 0 0 0 0 1.0564 2.1045 1.0293 C 0 0 0 0 0 0 2.3213 1.5369 0.8173 C 0 0 0 0 0 0 2.4288 0.3325 0.1011 C 0 0 0 0 0 0 1.2872 -0.3234 -0.4131 C 0 0 0 0 0 0 1.5469 -1.4642 -1.0751 N 0 0 0 0 0 0 5.5696 -4.1490 -3.4584 H 0 0 0 0 0 0 5.4477 -4.5284 -1.7348 H 0 0 0 0 0 0 5.4431 -5.8289 -2.9249 H 0 0 0 0 0 0 3.3591 -6.5426 -3.9576 H 0 0 0 0 0 0 0.8931 -6.3590 -4.1007 H 0 0 0 0 0 0 3.5185 -2.8794 -1.7263 H 0 0 0 0 0 0 -2.5492 -1.4591 -1.4958 H 0 0 0 0 0 0 -1.0543 1.9081 0.6923 H 0 0 0 0 0 0 0.9576 3.0300 1.5780 H 0 0 0 0 0 0 3.2061 2.0228 1.2023 H 0 0 0 0 0 0 3.4134 -0.0847 -0.0490 H 0 0 0 0 0 0 2.5280 -1.6833 -1.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC00113125 > 48.9183 > 0.000139032 > 1 > ZINC00113125-195 $$$$ ZINC00114418 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.3374 -2.9621 0.0421 C 0 0 0 0 0 0 3.3829 -2.2517 -0.7945 C 0 0 0 0 0 0 3.6234 -0.8601 -0.7002 C 0 0 0 0 0 0 4.5677 -0.2838 -1.4720 N 0 0 0 0 0 0 5.2150 -1.1115 -2.2873 C 0 0 0 0 0 0 6.1509 -0.5391 -3.0658 O 0 0 0 0 0 0 5.0310 -2.4300 -2.4186 N 0 0 0 0 0 0 6.1318 0.3786 -2.8576 H 0 0 0 0 0 0 4.0956 -3.0158 -1.6562 N 0 0 0 0 0 0 2.9141 -0.0815 0.1429 N 0 0 0 0 0 0 2.8048 1.2494 0.3374 C 0 0 0 0 0 0 3.9656 2.0149 0.5808 C 0 0 0 0 0 0 3.8760 3.3970 0.8253 C 0 0 0 0 0 0 2.6201 4.0292 0.8360 C 0 0 0 0 0 0 1.4502 3.2801 0.5984 C 0 0 0 0 0 0 1.5336 1.8842 0.3453 C 0 0 0 0 0 0 0.3387 1.1635 0.0990 C 0 0 0 0 0 0 -0.9096 1.8155 0.1139 C 0 0 0 0 0 0 -0.9812 3.1962 0.3729 C 0 0 0 0 0 0 0.1968 3.9272 0.6130 C 0 0 0 0 0 0 1.3428 -2.5886 -0.2002 H 0 0 0 0 0 0 2.3507 -4.0371 -0.1414 H 0 0 0 0 0 0 2.5276 -2.7981 1.1029 H 0 0 0 0 0 0 2.1450 -0.5829 0.5550 H 0 0 0 0 0 0 4.9360 1.5402 0.5845 H 0 0 0 0 0 0 4.7726 3.9705 1.0087 H 0 0 0 0 0 0 2.5601 5.0910 1.0270 H 0 0 0 0 0 0 0.3620 0.1071 -0.1176 H 0 0 0 0 0 0 -1.8138 1.2562 -0.0787 H 0 0 0 0 0 0 -1.9389 3.6964 0.3828 H 0 0 0 0 0 0 0.1331 4.9882 0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00114418 > -24.7927 > 0.00015384 > 1 > ZINC00114418-196 $$$$ ZINC00115340 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.4650 -1.7767 0.3213 C 0 0 0 0 0 0 3.9105 -0.3912 0.1943 C 0 0 0 0 0 0 4.6379 0.7713 0.1263 C 0 0 0 0 0 0 3.7618 1.8382 0.0131 N 0 0 0 0 0 0 4.0604 2.7993 -0.0510 H 0 0 0 0 0 0 2.4536 1.4037 0.0101 C 0 0 0 0 0 0 2.5234 -0.0145 0.1233 C 0 0 0 0 0 0 1.3002 -0.7235 0.1458 C 0 0 0 0 0 0 0.0546 -0.0587 0.0402 C 0 0 0 0 0 0 0.0262 1.3507 -0.0474 C 0 0 0 0 0 0 1.2277 2.0854 -0.0720 C 0 0 0 0 0 0 -1.2387 -0.8266 0.0896 C 0 0 0 0 0 0 -2.1897 -0.4305 0.7648 O 0 0 0 0 0 0 -1.3992 -2.0149 -0.7134 N 0 0 0 0 0 0 -0.5697 -2.5802 -1.6748 C 0 0 0 0 0 0 -1.2369 -3.7021 -2.1150 C 0 0 0 0 0 0 -2.4578 -3.8238 -1.4463 N 0 0 0 0 0 0 -2.4974 -2.7761 -0.6272 C 0 0 0 0 0 0 6.1180 0.9647 0.1581 C 0 0 0 0 0 0 5.3486 -1.9091 -0.3034 H 0 0 0 0 0 0 4.7514 -1.9903 1.3511 H 0 0 0 0 0 0 3.7367 -2.5285 0.0179 H 0 0 0 0 0 0 1.3323 -1.7969 0.2573 H 0 0 0 0 0 0 -0.9237 1.8672 -0.0959 H 0 0 0 0 0 0 1.2032 3.1622 -0.1449 H 0 0 0 0 0 0 0.3785 -2.1533 -1.9666 H 0 0 0 0 0 0 -0.9400 -4.4240 -2.8629 H 0 0 0 0 0 0 -3.3285 -2.5779 0.0361 H 0 0 0 0 0 0 6.5561 0.7463 -0.8160 H 0 0 0 0 0 0 6.3830 1.9872 0.4275 H 0 0 0 0 0 0 6.5794 0.2996 0.8887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00115340 > 20.2983 > 0.000132566 > 1 > ZINC00115340-197 $$$$ ZINC00117878 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 8.6151 7.3392 -1.1739 C 0 0 0 0 0 0 8.2239 6.6094 -0.0205 O 0 0 0 0 0 0 7.0615 5.8728 -0.0810 C 0 0 0 0 0 0 6.7006 5.1574 1.0777 C 0 0 0 0 0 0 5.5304 4.3760 1.1101 C 0 0 0 0 0 0 4.6978 4.3008 -0.0281 C 0 0 0 0 0 0 5.0512 5.0157 -1.1940 C 0 0 0 0 0 0 6.2237 5.7953 -1.2213 C 0 0 0 0 0 0 3.5117 3.5094 -0.0007 N 0 0 0 0 0 0 3.5537 2.2788 -0.5896 C 0 0 0 0 0 0 4.5543 1.8186 -1.1491 O 0 0 0 0 0 0 2.2958 1.4567 -0.5435 C 0 0 0 0 0 0 2.2200 0.1691 -1.1177 C 0 0 0 0 0 0 1.0163 -0.5618 -1.0473 C 0 0 0 0 0 0 -0.1101 -0.0083 -0.4049 C 0 0 0 0 0 0 -0.0376 1.2764 0.1691 C 0 0 0 0 0 0 1.1694 1.9999 0.0943 C 0 0 0 0 0 0 1.2874 3.2848 0.6525 N 0 0 0 0 0 0 0.4871 3.6914 1.1130 H 0 0 0 0 0 0 2.4065 4.0314 0.6167 C 0 0 0 0 0 0 2.3832 5.1454 1.1366 O 0 0 0 0 0 0 9.5478 7.8642 -0.9680 H 0 0 0 0 0 0 8.7900 6.6780 -2.0237 H 0 0 0 0 0 0 7.8687 8.0874 -1.4443 H 0 0 0 0 0 0 7.3317 5.2112 1.9525 H 0 0 0 0 0 0 5.2757 3.8394 2.0122 H 0 0 0 0 0 0 4.4265 4.9673 -2.0738 H 0 0 0 0 0 0 6.4581 6.3242 -2.1318 H 0 0 0 0 0 0 3.0833 -0.2568 -1.6105 H 0 0 0 0 0 0 0.9580 -1.5478 -1.4866 H 0 0 0 0 0 0 -1.0310 -0.5711 -0.3525 H 0 0 0 0 0 0 -0.9053 1.6935 0.6599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC00117878 > 15.6348 > 9.73466e-05 > 1 > ZINC00117878-198 $$$$ ZINC00118135 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.3172 4.1484 0.6383 C 0 0 0 0 0 0 -4.3550 5.1031 0.5374 C 0 0 0 0 0 0 -5.6285 4.6684 0.1369 C 0 0 0 0 0 0 -5.8605 3.3359 -0.1513 C 0 0 0 0 0 0 -4.8487 2.3649 -0.0610 C 0 0 0 0 0 0 -3.5517 2.7792 0.3281 C 0 0 0 0 0 0 -2.4547 1.7595 0.4437 C 0 0 0 0 0 0 -2.7134 0.6026 0.7680 O 0 0 0 0 0 0 -1.2413 2.2117 0.0847 N 0 0 0 0 0 0 -0.0377 1.5733 0.0953 C 0 0 0 0 0 0 1.1612 2.1070 -0.3286 C 0 0 0 0 0 0 2.2726 1.2195 -0.2034 C 0 0 0 0 0 0 1.9241 0.0045 0.3203 C 0 0 0 0 0 0 0.2226 -0.0687 0.6697 S 0 0 0 0 0 0 1.3972 3.4082 -0.8584 C 0 0 0 0 0 0 1.5674 4.4710 -1.2821 N 0 0 0 0 0 0 -7.2833 3.1568 -0.5515 C 0 0 0 0 0 0 -7.8483 4.5772 -0.3129 C 0 0 0 0 0 0 -6.7424 5.4451 -0.0087 O 0 0 0 0 0 0 -2.3444 4.4799 0.9706 H 0 0 0 0 0 0 -4.1815 6.1432 0.7717 H 0 0 0 0 0 0 -5.0529 1.3270 -0.2851 H 0 0 0 0 0 0 -1.2431 3.1668 -0.2365 H 0 0 0 0 0 0 3.2751 1.4994 -0.4969 H 0 0 0 0 0 0 2.5522 -0.8515 0.5247 H 0 0 0 0 0 0 -7.3419 2.8682 -1.6012 H 0 0 0 0 0 0 -7.7801 2.4035 0.0603 H 0 0 0 0 0 0 -8.3973 4.9426 -1.1812 H 0 0 0 0 0 0 -8.5317 4.5789 0.5369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00118135 > 21.2287 > 0.000102745 > 1 > ZINC00118135-199 $$$$ ZINC00120016 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5914 2.1720 -0.0071 C 0 0 0 0 0 0 2.3595 1.3740 -0.0017 N 0 0 0 0 0 0 1.1686 2.0086 0.0094 C 0 0 0 0 0 0 -0.0426 1.4122 0.0154 C 0 0 0 0 0 0 -0.0788 -0.0754 0.0095 C 0 0 0 0 0 0 -1.1465 -0.6931 0.0144 O 0 0 0 0 0 0 1.1572 -0.6726 -0.0017 N 0 0 0 0 0 0 2.3657 -0.0003 -0.0074 C 0 0 0 0 0 0 3.4333 -0.6170 -0.0174 O 0 0 0 0 0 0 1.2249 -2.1485 -0.0084 C 0 0 0 0 0 0 -1.0443 2.3828 0.0266 N 0 0 0 0 0 0 1.6327 4.1043 0.0149 H 0 0 0 0 0 0 -0.3967 3.5563 0.0269 C 0 0 0 0 0 0 0.9387 3.3732 0.0167 N 0 0 0 0 0 0 -1.0623 4.8604 0.0371 C 0 0 0 0 0 0 -2.4735 4.9344 0.0475 C 0 0 0 0 0 0 -3.1256 6.1830 0.0573 C 0 0 0 0 0 0 -2.3712 7.3713 0.0569 C 0 0 0 0 0 0 -0.9649 7.3093 0.0465 C 0 0 0 0 0 0 -0.3127 6.0601 0.0367 C 0 0 0 0 0 0 4.5018 1.5703 -0.0167 H 0 0 0 0 0 0 3.6244 2.8122 -0.8891 H 0 0 0 0 0 0 3.6375 2.8038 0.8804 H 0 0 0 0 0 0 0.2566 -2.6508 -0.0042 H 0 0 0 0 0 0 1.7563 -2.4994 -0.8944 H 0 0 0 0 0 0 1.7677 -2.5067 0.8679 H 0 0 0 0 0 0 -3.0615 4.0270 0.0479 H 0 0 0 0 0 0 -4.2053 6.2263 0.0652 H 0 0 0 0 0 0 -2.8719 8.3290 0.0644 H 0 0 0 0 0 0 -0.3868 8.2223 0.0462 H 0 0 0 0 0 0 0.7658 6.0390 0.0289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00120016 > 37.9731 > 0.000210843 > 1 > ZINC00120016-200 $$$$ ZINC00120016 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6907 2.0368 -0.3583 C 0 0 0 0 0 0 2.4087 1.3511 -0.1564 N 0 0 0 0 0 0 1.2087 2.0891 -0.0582 C 0 0 0 0 0 0 0.0346 1.4609 0.1239 C 0 0 0 0 0 0 -0.0302 -0.0148 0.2299 C 0 0 0 0 0 0 -1.1293 -0.5399 0.3972 O 0 0 0 0 0 0 1.1731 -0.6488 0.1264 N 0 0 0 0 0 0 2.3850 -0.0177 -0.0626 C 0 0 0 0 0 0 3.4336 -0.6528 -0.1475 O 0 0 0 0 0 0 1.1956 -2.1206 0.2215 C 0 0 0 0 0 0 -0.9630 2.3872 0.1834 N 0 0 0 0 0 0 -1.9473 2.1861 0.3303 H 0 0 0 0 0 0 -0.3830 3.5927 0.0356 C 0 0 0 0 0 0 -1.0910 4.8828 0.0355 C 0 0 0 0 0 0 -2.4118 4.9821 -0.4606 C 0 0 0 0 0 0 -3.0898 6.2165 -0.4629 C 0 0 0 0 0 0 -2.4555 7.3692 0.0336 C 0 0 0 0 0 0 -1.1429 7.2857 0.5314 C 0 0 0 0 0 0 -0.4658 6.0508 0.5312 C 0 0 0 0 0 0 4.1653 1.6963 -1.2812 H 0 0 0 0 0 0 3.5959 3.1199 -0.4205 H 0 0 0 0 0 0 4.3767 1.8145 0.4620 H 0 0 0 0 0 0 0.2179 -2.5817 0.3720 H 0 0 0 0 0 0 1.6114 -2.5556 -0.6892 H 0 0 0 0 0 0 1.8249 -2.4398 1.0545 H 0 0 0 0 0 0 -2.9233 4.1183 -0.8600 H 0 0 0 0 0 0 -4.0985 6.2845 -0.8478 H 0 0 0 0 0 0 -2.9764 8.3174 0.0332 H 0 0 0 0 0 0 -0.6600 8.1736 0.9170 H 0 0 0 0 0 0 0.5361 6.0186 0.9336 H 0 0 0 0 0 0 0.9491 3.4350 -0.1146 N 0 3 0 0 0 0 1.6155 4.1848 -0.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00120016 > 14.3596 > 4.94236e-05 > 1 > ZINC00120016-201 $$$$ ZINC00123063 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.9787 -6.8150 -0.0906 C 0 0 0 0 0 0 5.1700 -5.5344 -0.0735 C 0 0 0 0 0 0 3.7619 -5.5861 -0.0620 C 0 0 0 0 0 0 3.0102 -4.3946 -0.0490 C 0 0 0 0 0 0 3.6547 -3.1350 -0.0486 C 0 0 0 0 0 0 5.0690 -3.0943 -0.0624 C 0 0 0 0 0 0 5.8217 -4.2851 -0.0754 C 0 0 0 0 0 0 2.8942 -1.9308 -0.0355 N 0 0 0 0 0 0 1.5154 -1.9324 -0.0226 N 0 0 0 0 0 0 1.2585 -0.6294 -0.0136 C 0 0 0 0 0 0 -0.0039 -0.0144 0.0013 C 0 0 0 0 0 0 -0.0518 1.3980 0.0088 C 0 0 0 0 0 0 1.1441 2.1588 0.0014 C 0 0 0 0 0 0 2.4025 1.5115 -0.0136 C 0 0 0 0 0 0 2.4206 0.1058 -0.0208 C 0 0 0 0 0 0 3.4882 -0.6865 -0.0348 N 0 0 0 0 0 0 1.0783 3.4977 0.0087 N 0 0 0 0 0 0 6.1691 -7.1260 -1.1180 H 0 0 0 0 0 0 6.9375 -6.6775 0.4102 H 0 0 0 0 0 0 5.4468 -7.6190 0.4190 H 0 0 0 0 0 0 3.2504 -6.5380 -0.0637 H 0 0 0 0 0 0 1.9317 -4.4543 -0.0398 H 0 0 0 0 0 0 5.5863 -2.1460 -0.0635 H 0 0 0 0 0 0 6.9010 -4.2323 -0.0874 H 0 0 0 0 0 0 -0.9075 -0.6048 0.0068 H 0 0 0 0 0 0 -1.0139 1.8888 0.0203 H 0 0 0 0 0 0 3.3288 2.0658 -0.0195 H 0 0 0 0 0 0 0.1959 3.9889 0.0194 H 0 0 0 0 0 0 1.9100 4.0711 0.0038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00123063 > 18.0548 > 0.000165088 > 1 > ZINC00123063-202 $$$$ ZINC00123074 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.3055 -6.6785 -0.1044 C 0 0 0 0 0 0 5.8856 -6.6994 -0.0906 O 0 0 0 0 0 0 5.2177 -5.4951 -0.0778 C 0 0 0 0 0 0 3.8106 -5.5469 -0.0643 C 0 0 0 0 0 0 3.0437 -4.3655 -0.0506 C 0 0 0 0 0 0 3.6736 -3.0999 -0.0503 C 0 0 0 0 0 0 5.0866 -3.0466 -0.0638 C 0 0 0 0 0 0 5.8529 -4.2292 -0.0774 C 0 0 0 0 0 0 2.9012 -1.9035 -0.0365 N 0 0 0 0 0 0 1.5229 -1.9189 -0.0232 N 0 0 0 0 0 0 1.2530 -0.6185 -0.0138 C 0 0 0 0 0 0 -0.0154 -0.0161 0.0016 C 0 0 0 0 0 0 -0.0772 1.3958 0.0095 C 0 0 0 0 0 0 1.1112 2.1684 0.0020 C 0 0 0 0 0 0 2.3760 1.5335 -0.0135 C 0 0 0 0 0 0 2.4079 0.1281 -0.0212 C 0 0 0 0 0 0 3.4832 -0.6538 -0.0357 N 0 0 0 0 0 0 1.0321 3.5065 0.0097 N 0 0 0 0 0 0 7.6801 -7.7020 -0.1134 H 0 0 0 0 0 0 7.6883 -6.1799 -0.9959 H 0 0 0 0 0 0 7.7058 -6.1891 0.7845 H 0 0 0 0 0 0 3.3142 -6.5064 -0.0644 H 0 0 0 0 0 0 1.9662 -4.4391 -0.0405 H 0 0 0 0 0 0 5.5942 -2.0932 -0.0638 H 0 0 0 0 0 0 6.9278 -4.1356 -0.0875 H 0 0 0 0 0 0 -0.9132 -0.6152 0.0072 H 0 0 0 0 0 0 -1.0440 1.8771 0.0214 H 0 0 0 0 0 0 3.2966 2.0972 -0.0195 H 0 0 0 0 0 0 0.1448 3.9889 0.0209 H 0 0 0 0 0 0 1.8580 4.0884 0.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00123074 > 18.317 > 0.000179338 > 1 > ZINC00123074-203 $$$$ ZINC00123082 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.8692 -8.0702 -0.1170 C 0 0 0 0 0 0 7.3600 -6.6279 -0.1047 C 0 0 0 0 0 0 5.9402 -6.6557 -0.0909 O 0 0 0 0 0 0 5.2620 -5.4569 -0.0781 C 0 0 0 0 0 0 3.8555 -5.5216 -0.0647 C 0 0 0 0 0 0 3.0776 -4.3475 -0.0510 C 0 0 0 0 0 0 3.6956 -3.0761 -0.0505 C 0 0 0 0 0 0 5.1080 -3.0097 -0.0639 C 0 0 0 0 0 0 5.8853 -4.1850 -0.0776 C 0 0 0 0 0 0 2.9121 -1.8869 -0.0366 N 0 0 0 0 0 0 1.5340 -1.9152 -0.0234 N 0 0 0 0 0 0 1.2520 -0.6174 -0.0139 C 0 0 0 0 0 0 -0.0220 -0.0268 0.0016 C 0 0 0 0 0 0 -0.0969 1.3845 0.0097 C 0 0 0 0 0 0 1.0842 2.1681 0.0023 C 0 0 0 0 0 0 2.3548 1.5451 -0.0134 C 0 0 0 0 0 0 2.3999 0.1400 -0.0211 C 0 0 0 0 0 0 3.4824 -0.6319 -0.0357 N 0 0 0 0 0 0 0.9927 3.5054 0.0101 N 0 0 0 0 0 0 7.5267 -8.6117 0.7650 H 0 0 0 0 0 0 7.5094 -8.6027 -0.9976 H 0 0 0 0 0 0 8.9587 -8.1003 -0.1278 H 0 0 0 0 0 0 7.7224 -6.1035 -0.9903 H 0 0 0 0 0 0 7.7397 -6.1126 0.7790 H 0 0 0 0 0 0 3.3682 -6.4858 -0.0649 H 0 0 0 0 0 0 2.0007 -4.4312 -0.0409 H 0 0 0 0 0 0 5.6067 -2.0516 -0.0638 H 0 0 0 0 0 0 6.9592 -4.0812 -0.0875 H 0 0 0 0 0 0 -0.9142 -0.6343 0.0071 H 0 0 0 0 0 0 -1.0682 1.8567 0.0216 H 0 0 0 0 0 0 3.2701 2.1173 -0.0193 H 0 0 0 0 0 0 0.1009 3.9795 0.0216 H 0 0 0 0 0 0 1.8130 4.0950 0.0056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00123082 > 16.6036 > 0.000155173 > 1 > ZINC00123082-204 $$$$ ZINC00124065 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.2504 2.1719 0.4256 C 0 0 0 0 0 0 0.0322 1.4254 0.2780 C 0 0 0 0 0 0 1.3337 1.7973 0.0932 C 0 0 0 0 0 0 2.0714 0.5753 0.0495 C 0 0 0 0 0 0 1.2455 -0.4557 0.2039 N 0 0 0 0 0 0 -0.0438 0.0725 0.3457 O 0 0 0 0 0 0 3.5064 0.3225 -0.1550 C 0 0 0 0 0 0 4.2718 1.1335 -1.0231 C 0 0 0 0 0 0 5.6460 0.8863 -1.2124 C 0 0 0 0 0 0 6.2693 -0.1798 -0.5369 C 0 0 0 0 0 0 5.5167 -0.9980 0.3265 C 0 0 0 0 0 0 4.1430 -0.7472 0.5147 C 0 0 0 0 0 0 1.8468 3.1722 -0.0229 C 0 0 0 0 0 0 1.2569 4.1334 -0.8600 C 0 0 0 0 0 0 1.8458 5.4061 -0.8676 C 0 0 0 0 0 0 2.9171 5.6961 -0.1121 N 0 0 0 0 0 0 3.3726 4.7200 0.6439 C 0 0 0 0 0 0 2.9143 3.4873 0.7322 N 0 0 0 0 0 0 4.4520 5.0100 1.4086 N 0 0 0 0 0 0 -1.9682 1.5958 1.0098 H 0 0 0 0 0 0 -1.0910 3.1231 0.9333 H 0 0 0 0 0 0 -1.6926 2.3738 -0.5495 H 0 0 0 0 0 0 3.8060 1.9527 -1.5495 H 0 0 0 0 0 0 6.2210 1.5155 -1.8763 H 0 0 0 0 0 0 7.3231 -0.3707 -0.6816 H 0 0 0 0 0 0 5.9910 -1.8184 0.8455 H 0 0 0 0 0 0 3.5704 -1.3787 1.1791 H 0 0 0 0 0 0 0.4015 3.9110 -1.4796 H 0 0 0 0 0 0 1.4558 6.1976 -1.4903 H 0 0 0 0 0 0 4.9539 4.2249 1.7874 H 0 0 0 0 0 0 4.9600 5.8441 1.1701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00124065 > -113.68 > 5.54463e-05 > 1 > ZINC00124065-205 $$$$ ZINC00124250 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.6019 -1.8865 0.6087 C 0 0 0 0 0 0 1.2631 -0.4870 0.1809 C 0 0 0 0 0 0 2.1084 0.6084 -0.1654 C 0 0 0 0 0 0 1.2462 1.6312 -0.4407 C 0 0 0 0 0 0 -0.0323 1.2059 -0.2897 O 0 0 0 0 0 0 -0.0123 -0.1386 0.1037 N 0 0 0 0 0 0 1.4188 2.9459 -0.8299 N 0 0 0 0 0 0 3.5673 0.6396 -0.2141 C 0 0 0 0 0 0 4.3187 1.7360 -0.0708 N 0 0 0 0 0 0 5.6969 1.5041 -0.1728 C 0 0 0 0 0 0 5.9701 0.1776 -0.4080 C 0 0 0 0 0 0 4.5330 -0.8007 -0.5066 S 0 0 0 0 0 0 6.6451 2.6194 -0.0336 C 0 0 0 0 0 0 7.9863 2.4771 -0.4518 C 0 0 0 0 0 0 8.9018 3.5397 -0.3153 C 0 0 0 0 0 0 8.4911 4.7724 0.2482 C 0 0 0 0 0 0 7.1541 4.9119 0.6667 C 0 0 0 0 0 0 6.2397 3.8498 0.5289 C 0 0 0 0 0 0 9.3160 5.8621 0.4200 O 0 0 0 0 0 0 10.6681 5.7518 0.0010 C 0 0 0 0 0 0 1.9563 -2.4775 -0.2353 H 0 0 0 0 0 0 2.3781 -1.8857 1.3734 H 0 0 0 0 0 0 0.7335 -2.3974 1.0261 H 0 0 0 0 0 0 0.6503 3.5934 -0.9046 H 0 0 0 0 0 0 2.3441 3.3511 -0.8509 H 0 0 0 0 0 0 6.9356 -0.2875 -0.5255 H 0 0 0 0 0 0 8.3240 1.5509 -0.8905 H 0 0 0 0 0 0 9.9147 3.3833 -0.6526 H 0 0 0 0 0 0 6.8270 5.8459 1.0995 H 0 0 0 0 0 0 5.2213 3.9846 0.8628 H 0 0 0 0 0 0 11.1917 4.9659 0.5468 H 0 0 0 0 0 0 10.7390 5.5582 -1.0702 H 0 0 0 0 0 0 11.1840 6.6909 0.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00124250 > -5.78507 > 0.000130989 > 1 > ZINC00124250-206 $$$$ ZINC00125035 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.9283 0.6334 0.0809 C 0 0 0 0 0 0 -0.8428 1.6811 -0.1329 C 0 0 0 0 0 0 0.4584 1.2095 -0.4164 C 0 0 0 0 0 0 1.5193 2.1072 -0.6235 C 0 0 0 0 0 0 1.2840 3.4880 -0.5471 C 0 0 0 0 0 0 -0.0048 3.9790 -0.2659 C 0 0 0 0 0 0 -1.0860 3.0887 -0.0564 C 0 0 0 0 0 0 -2.4244 3.6988 0.2353 C 0 0 0 0 0 0 -3.4328 3.0094 0.4064 O 0 0 0 0 0 0 -2.5031 5.1804 0.2968 C 0 0 0 0 0 0 -1.3696 5.8977 0.0917 C 0 0 0 0 0 0 -0.1525 5.3412 -0.2075 O 0 0 0 0 0 0 -1.2669 7.4136 0.1267 C 0 0 0 0 0 0 -3.7748 5.8483 0.6573 C 0 0 0 0 0 0 -4.9051 5.7369 -0.1801 C 0 0 0 0 0 0 -6.0909 6.3931 0.1889 C 0 0 0 0 0 0 -6.1029 7.1461 1.3741 C 0 0 0 0 0 0 -4.9291 7.2073 2.1428 C 0 0 0 0 0 0 -3.7894 6.5799 1.7955 N 0 0 0 0 0 0 2.7742 1.6483 -0.8972 O 0 0 0 0 0 0 -2.3655 0.7282 1.0755 H 0 0 0 0 0 0 -2.7206 0.7416 -0.6605 H 0 0 0 0 0 0 -1.5372 -0.3805 -0.0063 H 0 0 0 0 0 0 0.6407 0.1463 -0.4740 H 0 0 0 0 0 0 2.0982 4.1802 -0.7044 H 0 0 0 0 0 0 -1.3128 7.7708 1.1559 H 0 0 0 0 0 0 -0.3251 7.7507 -0.3072 H 0 0 0 0 0 0 -2.0809 7.8731 -0.4346 H 0 0 0 0 0 0 -4.8676 5.1450 -1.0832 H 0 0 0 0 0 0 -6.9754 6.3200 -0.4269 H 0 0 0 0 0 0 -6.9943 7.6656 1.6929 H 0 0 0 0 0 0 -4.9033 7.7774 3.0597 H 0 0 0 0 0 0 2.8406 0.7064 -0.9190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00125035 > 10.1505 > 0.000113836 > 1 > ZINC00125035-207 $$$$ ZINC00126906 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.5707 3.0586 0.9680 C 0 0 0 0 0 0 5.3719 3.6418 0.2541 C 0 0 0 0 0 0 5.2594 5.0138 0.0096 C 0 0 0 0 0 0 4.1050 5.4494 -0.6697 C 0 0 0 0 0 0 3.1628 4.5672 -1.0584 N 0 0 0 0 0 0 3.3809 3.2988 -0.7659 C 0 0 0 0 0 0 4.4260 2.7779 -0.1363 N 0 0 0 0 0 0 2.1472 2.1503 -1.2930 S 0 0 0 0 0 0 1.0192 2.2834 0.0583 C 0 0 0 0 0 0 -0.2046 2.9545 -0.1346 C 0 0 0 0 0 0 -1.1230 3.0697 0.9266 C 0 0 0 0 0 0 -0.8174 2.5109 2.1827 C 0 0 0 0 0 0 0.4064 1.8414 2.3796 C 0 0 0 0 0 0 1.3312 1.7273 1.3221 C 0 0 0 0 0 0 2.4977 1.0985 1.5324 N 0 0 0 0 0 0 3.9186 6.9031 -0.9647 C 0 0 0 0 0 0 4.7359 7.7714 -0.6456 O 0 0 0 0 0 0 2.7667 7.1711 -1.6127 O 0 0 0 0 0 0 2.4589 8.5076 -1.9592 C 0 0 0 0 0 0 7.3089 2.7190 0.2418 H 0 0 0 0 0 0 7.0373 3.8000 1.6162 H 0 0 0 0 0 0 6.2764 2.2072 1.5823 H 0 0 0 0 0 0 6.0193 5.7182 0.3201 H 0 0 0 0 0 0 -0.4354 3.3809 -1.0997 H 0 0 0 0 0 0 -2.0611 3.5837 0.7749 H 0 0 0 0 0 0 -1.5221 2.5942 2.9973 H 0 0 0 0 0 0 0.6259 1.4162 3.3478 H 0 0 0 0 0 0 3.2435 1.3006 0.8673 H 0 0 0 0 0 0 2.8163 0.9565 2.4770 H 0 0 0 0 0 0 1.4993 8.5453 -2.4746 H 0 0 0 0 0 0 2.3932 9.1349 -1.0693 H 0 0 0 0 0 0 3.2190 8.9222 -2.6228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00126906 > -103.057 > 4.71044e-05 > 1 > ZINC00126906-208 $$$$ ZINC00127482 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.9373 -1.8284 1.5762 C 0 0 0 0 0 0 -3.7653 -1.0952 0.2305 C 0 0 0 0 0 0 -4.8586 -0.0056 0.1095 C 0 0 0 0 0 0 -3.9374 -2.1082 -0.9191 C 0 0 0 0 0 0 -2.3302 -0.5160 0.1641 C 0 0 0 0 0 0 -1.3730 -1.2798 0.2713 O 0 0 0 0 0 0 -2.2099 0.8124 0.0029 N 0 0 0 0 0 0 -1.0405 1.6167 -0.0765 C 0 0 0 0 0 0 0.2321 1.1019 -0.4745 C 0 0 0 0 0 0 1.3770 1.9335 -0.5686 C 0 0 0 0 0 0 1.2448 3.3012 -0.2695 C 0 0 0 0 0 0 -0.0100 3.7539 0.0988 C 0 0 0 0 0 0 -1.1782 2.9988 0.2157 C 0 0 0 0 0 0 -2.3224 3.7356 0.6158 C 0 0 0 0 0 0 -2.2387 5.1334 0.8640 C 0 0 0 0 0 0 -1.0123 5.8321 0.7211 C 0 0 0 0 0 0 0.1267 5.1065 0.3269 C 0 0 0 0 0 0 1.5393 5.5159 0.0887 C 0 0 0 0 0 0 2.0084 6.6448 0.1981 O 0 0 0 0 0 0 2.1646 4.3784 -0.2694 N 0 0 0 0 0 0 -3.8035 -1.1504 2.4202 H 0 0 0 0 0 0 -4.9282 -2.2741 1.6652 H 0 0 0 0 0 0 -3.2093 -2.6336 1.6903 H 0 0 0 0 0 0 -4.7982 0.5289 -0.8399 H 0 0 0 0 0 0 -5.8539 -0.4489 0.1583 H 0 0 0 0 0 0 -4.7984 0.7235 0.9190 H 0 0 0 0 0 0 -3.2055 -2.9154 -0.8549 H 0 0 0 0 0 0 -4.9263 -2.5667 -0.9035 H 0 0 0 0 0 0 -3.8096 -1.6328 -1.8925 H 0 0 0 0 0 0 -3.0837 1.3108 0.0004 H 0 0 0 0 0 0 0.3523 0.0583 -0.7239 H 0 0 0 0 0 0 2.3278 1.5183 -0.8688 H 0 0 0 0 0 0 -3.2724 3.2398 0.7426 H 0 0 0 0 0 0 -3.1229 5.6745 1.1695 H 0 0 0 0 0 0 -0.9433 6.8942 0.9096 H 0 0 0 0 0 0 3.1408 4.2990 -0.5023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00127482 > 36.1404 > 0.000172952 > 1 > ZINC00127482-209 $$$$ ZINC00127861 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.6624 -3.3480 0.0723 C 0 0 0 0 0 0 -3.3645 -2.5685 0.0308 C 0 0 0 0 0 0 -2.1601 -3.1793 0.4340 C 0 0 0 0 0 0 -0.9519 -2.4568 0.3895 C 0 0 0 0 0 0 -0.9344 -1.1146 -0.0476 C 0 0 0 0 0 0 -2.1436 -0.5128 -0.4703 C 0 0 0 0 0 0 -3.3523 -1.2355 -0.4267 C 0 0 0 0 0 0 0.3664 -0.3652 -0.0968 C 0 0 0 0 0 0 1.4129 -0.9509 -0.3655 O 0 0 0 0 0 0 0.2685 0.9348 0.2290 N 0 0 0 0 0 0 1.2756 1.9365 0.2640 C 0 0 0 0 0 0 0.8520 3.2793 0.1867 C 0 0 0 0 0 0 1.7901 4.3263 0.2317 C 0 0 0 0 0 0 3.1618 4.0414 0.3649 C 0 0 0 0 0 0 3.6071 2.7016 0.4589 C 0 0 0 0 0 0 2.6556 1.6566 0.4123 C 0 0 0 0 0 0 5.0502 2.3622 0.6204 C 0 0 0 0 0 0 5.4675 1.2192 0.7944 O 0 0 0 0 0 0 6.0590 3.5044 0.5636 C 0 0 0 0 0 0 -4.6504 -4.0805 0.8799 H 0 0 0 0 0 0 -5.5120 -2.6841 0.2338 H 0 0 0 0 0 0 -4.8129 -3.8770 -0.8690 H 0 0 0 0 0 0 -2.1544 -4.2051 0.7740 H 0 0 0 0 0 0 -0.0302 -2.9343 0.6930 H 0 0 0 0 0 0 -2.1550 0.4993 -0.8473 H 0 0 0 0 0 0 -4.2686 -0.7657 -0.7546 H 0 0 0 0 0 0 -0.6710 1.2391 0.4202 H 0 0 0 0 0 0 -0.1962 3.5201 0.0842 H 0 0 0 0 0 0 1.4561 5.3518 0.1653 H 0 0 0 0 0 0 3.8569 4.8674 0.4002 H 0 0 0 0 0 0 3.0055 0.6374 0.5006 H 0 0 0 0 0 0 5.9638 4.0490 -0.3751 H 0 0 0 0 0 0 5.9020 4.1909 1.3948 H 0 0 0 0 0 0 7.0728 3.1103 0.6303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00127861 > 12.2692 > 9.4124e-05 > 1 > ZINC00127861-210 $$$$ ZINC00127994 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.6891 -1.3389 -0.6164 C 0 0 0 0 0 0 8.1983 -1.2389 -0.4699 C 0 0 0 0 0 0 7.3857 -0.0923 -0.2513 C 0 0 0 0 0 0 6.1082 -0.5642 -0.1966 C 0 0 0 0 0 0 6.1696 -1.9356 -0.3841 N 0 0 0 0 0 0 7.4528 -2.3393 -0.5654 N 0 0 0 0 0 0 5.1174 -2.9358 -0.3838 C 0 0 0 0 0 0 4.8993 0.2437 0.0740 C 0 0 0 0 0 0 4.9228 1.1234 0.9319 O 0 0 0 0 0 0 3.8444 -0.0284 -0.7146 N 0 0 0 0 0 0 2.5373 0.5298 -0.7035 C 0 0 0 0 0 0 1.7333 0.3104 -1.8433 C 0 0 0 0 0 0 0.4196 0.8145 -1.9009 C 0 0 0 0 0 0 -0.1062 1.5379 -0.8146 C 0 0 0 0 0 0 0.6830 1.7532 0.3304 C 0 0 0 0 0 0 1.9971 1.2500 0.3903 C 0 0 0 0 0 0 7.8378 1.2994 -0.1461 N 0 3 0 0 0 0 8.8841 1.5091 0.4569 O 0 0 0 0 0 0 7.1858 2.1608 -0.7255 O 0 5 0 0 0 0 10.0609 -0.6133 -1.3397 H 0 0 0 0 0 0 10.1856 -1.1435 0.3341 H 0 0 0 0 0 0 9.9947 -2.3299 -0.9534 H 0 0 0 0 0 0 4.6206 -2.9512 -1.3537 H 0 0 0 0 0 0 5.5374 -3.9241 -0.1901 H 0 0 0 0 0 0 4.3879 -2.7147 0.3960 H 0 0 0 0 0 0 4.0276 -0.6949 -1.4463 H 0 0 0 0 0 0 2.1163 -0.2402 -2.6902 H 0 0 0 0 0 0 -0.1858 0.6476 -2.7802 H 0 0 0 0 0 0 -1.1137 1.9267 -0.8580 H 0 0 0 0 0 0 0.2815 2.3056 1.1676 H 0 0 0 0 0 0 2.5665 1.4279 1.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00127994 > 4.13478 > 0.000113737 > 1 > ZINC00127994-211 $$$$ ZINC00128523 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.3904 0.6384 1.6593 C 0 0 0 0 0 0 -4.9750 0.8871 0.1998 C 0 0 1 0 0 0 -4.9114 -0.0785 -0.3074 H 0 0 0 0 0 0 -6.0109 1.7345 -0.5238 C 0 0 0 0 0 0 -6.1639 3.1044 -0.2116 C 0 0 0 0 0 0 -7.1223 3.8843 -0.8876 C 0 0 0 0 0 0 -7.9337 3.3000 -1.8788 C 0 0 0 0 0 0 -7.7886 1.9349 -2.1913 C 0 0 0 0 0 0 -6.8311 1.1541 -1.5148 C 0 0 0 0 0 0 -3.6657 1.5245 0.1307 N 0 0 0 0 0 0 -2.4920 0.8901 0.2558 C 0 0 0 0 0 0 -2.4025 -0.3165 0.4649 O 0 0 0 0 0 0 -1.2665 1.7318 0.0631 C 0 0 0 0 0 0 -1.1911 3.0591 0.5310 C 0 0 0 0 0 0 -0.0029 3.7898 0.3392 C 0 0 0 0 0 0 1.0758 3.1592 -0.3039 C 0 0 0 0 0 0 2.2321 3.8452 -0.5016 O 0 0 0 0 0 0 1.0207 1.8905 -0.7372 N 0 0 0 0 0 0 2.2145 4.7115 -0.1344 H 0 0 0 0 0 0 -0.1176 1.1890 -0.5471 C 0 0 0 0 0 0 -5.4610 1.5677 2.2245 H 0 0 0 0 0 0 -6.3633 0.1481 1.7057 H 0 0 0 0 0 0 -4.6763 -0.0094 2.1692 H 0 0 0 0 0 0 -5.5554 3.5600 0.5558 H 0 0 0 0 0 0 -7.2389 4.9306 -0.6439 H 0 0 0 0 0 0 -8.6697 3.8976 -2.3973 H 0 0 0 0 0 0 -8.4127 1.4856 -2.9505 H 0 0 0 0 0 0 -6.7286 0.1074 -1.7635 H 0 0 0 0 0 0 -3.6584 2.4930 -0.1420 H 0 0 0 0 0 0 -2.0285 3.5188 1.0351 H 0 0 0 0 0 0 0.0651 4.8089 0.6886 H 0 0 0 0 0 0 -0.1085 0.1706 -0.9082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 20 32 1 0 0 0 M END > ZINC00128523 > 2_S_10_4_1_3 > -46.1203 > 8.02731e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC00128523-212 $$$$ ZINC00132004 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.7752 6.4280 -1.2118 C 0 0 0 0 0 0 -4.4404 6.1314 -0.5608 C 0 0 0 0 0 0 -4.3910 5.4784 0.6887 C 0 0 0 0 0 0 -3.1489 5.2052 1.2940 C 0 0 0 0 0 0 -1.9534 5.5810 0.6512 C 0 0 0 0 0 0 -1.9998 6.2402 -0.5923 C 0 0 0 0 0 0 -3.2415 6.5136 -1.1985 C 0 0 0 0 0 0 -0.4022 5.2417 1.4176 S 0 0 0 0 0 0 -0.1601 3.5539 0.9442 C 0 0 0 0 0 0 0.7134 3.1443 -0.0971 C 0 0 0 0 0 0 0.8238 1.7584 -0.3311 C 0 0 0 0 0 0 0.1062 0.8575 0.4758 C 0 0 0 0 0 0 -0.7124 1.3757 1.4920 C 0 0 0 0 0 0 -0.8401 2.6922 1.7307 N 0 0 0 0 0 0 1.4648 4.1083 -0.9674 C 0 0 0 0 0 0 0.9134 5.0153 -1.5758 O 0 0 0 0 0 0 2.7762 3.9153 -1.0686 N 0 0 0 0 0 0 -6.1356 7.4085 -0.9000 H 0 0 0 0 0 0 -5.6877 6.4232 -2.2986 H 0 0 0 0 0 0 -6.5198 5.6824 -0.9315 H 0 0 0 0 0 0 -5.3021 5.1838 1.1887 H 0 0 0 0 0 0 -3.1085 4.7003 2.2484 H 0 0 0 0 0 0 -1.0837 6.5360 -1.0825 H 0 0 0 0 0 0 -3.2652 7.0181 -2.1534 H 0 0 0 0 0 0 1.4518 1.3846 -1.1268 H 0 0 0 0 0 0 0.1732 -0.2088 0.3171 H 0 0 0 0 0 0 -1.2779 0.7144 2.1317 H 0 0 0 0 0 0 3.2412 3.2022 -0.5329 H 0 0 0 0 0 0 3.2925 4.5620 -1.6445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00132004 > -31.2767 > 0.000159307 > 1 > ZINC00132004-213 $$$$ ZINC00133598 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.0016 -1.1167 2.5267 C 0 0 0 0 0 0 -3.4557 -1.3222 1.1093 C 0 0 0 0 0 0 -2.1372 -0.7216 0.9685 N 0 0 0 0 0 0 -1.4238 -0.7451 -0.1629 C 0 0 0 0 0 0 -1.8183 -1.2760 -1.1977 O 0 0 0 0 0 0 -0.0958 -0.0547 -0.0805 C 0 0 0 0 0 0 -0.0521 1.2960 0.3499 C 0 0 0 0 0 0 1.1650 2.0114 0.4089 C 0 0 0 0 0 0 2.3712 1.3890 0.0327 C 0 0 0 0 0 0 2.3234 0.0498 -0.3902 C 0 0 0 0 0 0 1.1247 -0.6822 -0.4479 C 0 0 0 0 0 0 1.4686 -2.0453 -0.8962 C 0 0 0 0 0 0 0.6903 -3.2060 -1.0934 C 0 0 0 0 0 0 1.3219 -4.3916 -1.5311 C 0 0 0 0 0 0 2.7159 -4.4258 -1.7634 C 0 0 0 0 0 0 3.4987 -3.2709 -1.5555 C 0 0 0 0 0 0 2.8519 -2.1001 -1.1213 C 0 0 0 0 0 0 3.4554 -0.7917 -0.8209 C 0 0 0 0 0 0 4.6421 -0.4735 -0.8985 O 0 0 0 0 0 0 -3.3536 -1.5761 3.2740 H 0 0 0 0 0 0 -4.0999 -0.0574 2.7664 H 0 0 0 0 0 0 -4.9892 -1.5685 2.6269 H 0 0 0 0 0 0 -4.1350 -0.8812 0.3772 H 0 0 0 0 0 0 -3.3942 -2.3880 0.8811 H 0 0 0 0 0 0 -1.7187 -0.2744 1.7686 H 0 0 0 0 0 0 -0.9684 1.8029 0.6182 H 0 0 0 0 0 0 1.1705 3.0428 0.7322 H 0 0 0 0 0 0 3.3114 1.9215 0.0649 H 0 0 0 0 0 0 -0.3735 -3.2144 -0.9192 H 0 0 0 0 0 0 0.7306 -5.2818 -1.6901 H 0 0 0 0 0 0 3.1838 -5.3406 -2.0984 H 0 0 0 0 0 0 4.5668 -3.2799 -1.7211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00133598 > 38.2902 > 0.000121281 > 1 > ZINC00133598-214 $$$$ ZINC00133601 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.6172 -0.2613 -0.1940 C 0 0 0 0 0 0 -3.5792 -1.1829 -0.8516 C 0 0 0 0 0 0 -3.9038 -1.4384 -2.3297 C 0 0 0 0 0 0 -2.2446 -0.6052 -0.7361 N 0 0 0 0 0 0 -1.3939 -0.8135 0.2775 C 0 0 0 0 0 0 -1.6507 -1.5222 1.2473 O 0 0 0 0 0 0 -0.0862 -0.0923 0.1493 C 0 0 0 0 0 0 -0.0953 1.3140 -0.0336 C 0 0 0 0 0 0 1.1059 2.0530 -0.1213 C 0 0 0 0 0 0 2.3491 1.3980 -0.0233 C 0 0 0 0 0 0 2.3529 0.0041 0.1551 C 0 0 0 0 0 0 1.1697 -0.7504 0.2363 C 0 0 0 0 0 0 1.5644 -2.1643 0.3842 C 0 0 0 0 0 0 0.8141 -3.3565 0.4705 C 0 0 0 0 0 0 1.4932 -4.5884 0.6022 C 0 0 0 0 0 0 2.9056 -4.6359 0.6403 C 0 0 0 0 0 0 3.6588 -3.4473 0.5422 C 0 0 0 0 0 0 2.9650 -2.2308 0.4132 C 0 0 0 0 0 0 3.5286 -0.8779 0.2763 C 0 0 0 0 0 0 4.7164 -0.5551 0.2541 O 0 0 0 0 0 0 -4.3971 -0.1152 0.8646 H 0 0 0 0 0 0 -4.6437 0.7203 -0.6682 H 0 0 0 0 0 0 -5.6180 -0.6894 -0.2596 H 0 0 0 0 0 0 -3.5978 -2.1457 -0.3352 H 0 0 0 0 0 0 -3.1749 -2.1114 -2.7830 H 0 0 0 0 0 0 -4.8845 -1.9035 -2.4378 H 0 0 0 0 0 0 -3.9125 -0.5136 -2.9075 H 0 0 0 0 0 0 -1.9155 -0.0159 -1.4842 H 0 0 0 0 0 0 -1.0375 1.8415 -0.0851 H 0 0 0 0 0 0 1.0723 3.1254 -0.2521 H 0 0 0 0 0 0 3.2787 1.9467 -0.0817 H 0 0 0 0 0 0 -0.2634 -3.3545 0.4386 H 0 0 0 0 0 0 0.9246 -5.5042 0.6753 H 0 0 0 0 0 0 3.4100 -5.5863 0.7418 H 0 0 0 0 0 0 4.7393 -3.4645 0.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00133601 > 38.5288 > 9.01394e-05 > 1 > ZINC00133601-215 $$$$ ZINC00135250 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 4.9605 4.6725 0.0528 C 0 0 0 0 0 0 5.5861 3.4014 0.0096 C 0 0 0 0 0 0 4.8155 2.2166 -0.0269 C 0 0 0 0 0 0 3.4125 2.3446 -0.0189 C 0 0 0 0 0 0 2.8019 3.5990 0.0236 C 0 0 0 0 0 0 3.5515 4.7855 0.0603 C 0 0 0 0 0 0 1.4748 3.4355 0.0219 N 0 0 0 0 0 0 0.8092 4.1986 0.0486 H 0 0 0 0 0 0 1.1852 2.0804 -0.0214 C 0 0 0 0 0 0 2.3946 1.3605 -0.0482 N 0 0 0 0 0 0 2.4956 0.0017 -0.0927 C 0 0 0 0 0 0 3.5708 -0.5994 -0.1152 O 0 0 0 0 0 0 1.1901 -0.6720 -0.1111 C 0 0 0 0 0 0 0.0278 -0.0043 -0.0862 C 0 0 0 0 0 0 -0.0074 1.4476 -0.0388 C 0 0 0 0 0 0 -1.2496 2.1516 -0.0125 C 0 0 0 0 0 0 -2.2423 2.7465 0.0096 N 0 0 0 0 0 0 -1.1553 -0.9390 -0.1134 C 0 0 0 0 0 0 -0.5253 -2.3519 -0.1612 C 0 0 0 0 0 0 1.0103 -2.1662 -0.1593 C 0 0 0 0 0 0 5.5676 5.5658 0.0802 H 0 0 0 0 0 0 6.6649 3.3351 0.0046 H 0 0 0 0 0 0 5.2950 1.2488 -0.0597 H 0 0 0 0 0 0 3.0726 5.7529 0.0931 H 0 0 0 0 0 0 -1.7693 -0.8030 0.7781 H 0 0 0 0 0 0 -1.7741 -0.7454 -0.9909 H 0 0 0 0 0 0 -0.8470 -2.8878 -1.0554 H 0 0 0 0 0 0 -0.8423 -2.9449 0.6980 H 0 0 0 0 0 0 1.4725 -2.5739 -1.0594 H 0 0 0 0 0 0 1.4773 -2.6315 0.7099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00135250 > 100.171 > 0.000113761 > 1 > ZINC00135250-216 $$$$ ZINC00137238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.3637 9.0121 0.0419 C 0 0 0 0 0 0 -3.2096 8.0265 0.0172 C 0 0 0 0 0 0 -3.1270 7.0842 -1.0292 C 0 0 0 0 0 0 -2.0682 6.1581 -1.0720 C 0 0 0 0 0 0 -1.0841 6.1581 -0.0638 C 0 0 0 0 0 0 -1.1609 7.1045 0.9776 C 0 0 0 0 0 0 -2.2185 8.0376 1.0277 C 0 0 0 0 0 0 -2.2760 9.0372 2.1686 C 0 0 0 0 0 0 0.0369 5.2198 -0.1098 C 0 0 0 0 0 0 1.3538 5.5892 -0.2221 C 0 0 0 0 0 0 2.4326 4.2236 -0.2548 S 0 0 0 0 0 0 1.0971 3.1190 -0.0999 C 0 0 0 0 0 0 -0.1009 3.7905 -0.0305 C 0 0 0 0 0 0 -1.3240 2.9419 0.1290 C 0 0 0 0 0 0 -2.4689 3.3916 0.2158 O 0 0 0 0 0 0 -1.0719 1.6095 0.1760 N 0 0 0 0 0 0 0.2232 1.0615 0.0749 C 0 0 0 0 0 0 1.3160 1.7583 -0.0564 N 0 0 0 0 0 0 -2.1468 0.7309 0.3314 N 0 0 0 0 0 0 -3.9924 10.0362 0.0013 H 0 0 0 0 0 0 -5.0315 8.8645 -0.8070 H 0 0 0 0 0 0 -4.9497 8.8896 0.9529 H 0 0 0 0 0 0 -3.8769 7.0622 -1.8062 H 0 0 0 0 0 0 -2.0157 5.4402 -1.8770 H 0 0 0 0 0 0 -0.4005 7.1049 1.7448 H 0 0 0 0 0 0 -2.2398 10.0568 1.7851 H 0 0 0 0 0 0 -3.1969 8.9118 2.7384 H 0 0 0 0 0 0 -1.4387 8.9076 2.8546 H 0 0 0 0 0 0 1.7508 6.5904 -0.2992 H 0 0 0 0 0 0 0.2428 -0.0292 0.1179 H 0 0 0 0 0 0 -2.3056 0.5888 1.3268 H 0 0 0 0 0 0 -2.9747 1.2059 -0.0304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00137238 > 17.1405 > 8.21601e-05 > 1 > ZINC00137238-217 $$$$ ZINC00138160 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.5677 2.0906 2.3927 C 0 0 0 0 0 0 -3.0584 2.1879 2.3861 C 0 0 0 0 0 0 -2.3231 1.9891 1.2064 C 0 0 0 0 0 0 -0.9249 2.0903 1.2724 C 0 0 0 0 0 0 -0.3233 2.3856 2.5090 C 0 0 0 0 0 0 -1.1343 2.5797 3.6475 C 0 0 0 0 0 0 -2.4772 2.4645 3.5676 N 0 0 0 0 0 0 -0.4378 2.8543 4.8474 N 0 0 0 0 0 0 -0.9094 3.2861 6.0290 C 0 0 0 0 0 0 -2.0474 3.6980 6.2462 O 0 0 0 0 0 0 0.1349 3.3717 7.1077 C 0 0 0 0 0 0 1.1414 2.3891 7.2315 C 0 0 0 0 0 0 2.0979 2.4832 8.2603 C 0 0 0 0 0 0 2.0692 3.5441 9.1947 C 0 0 0 0 0 0 1.0510 4.5328 9.0743 C 0 0 0 0 0 0 0.0929 4.4282 8.0412 C 0 0 0 0 0 0 0.9559 5.7237 10.0160 C 0 0 0 0 0 0 3.1015 3.5774 10.2543 N 0 3 0 0 0 0 4.2198 3.1619 9.9663 O 0 0 0 0 0 0 2.7965 3.9836 11.3704 O 0 5 0 0 0 0 -4.9836 2.4576 1.4547 H 0 0 0 0 0 0 -4.9902 2.6830 3.2053 H 0 0 0 0 0 0 -4.8753 1.0542 2.5289 H 0 0 0 0 0 0 -2.8172 1.7641 0.2724 H 0 0 0 0 0 0 -0.3220 1.9441 0.3882 H 0 0 0 0 0 0 0.7517 2.4680 2.5637 H 0 0 0 0 0 0 0.5536 2.7016 4.8215 H 0 0 0 0 0 0 1.1798 1.5469 6.5555 H 0 0 0 0 0 0 2.8608 1.7223 8.3466 H 0 0 0 0 0 0 -0.6898 5.1702 7.9534 H 0 0 0 0 0 0 0.5965 5.4066 10.9956 H 0 0 0 0 0 0 1.9279 6.2021 10.1407 H 0 0 0 0 0 0 0.2661 6.4785 9.6374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00138160 > -9.13632 > 9.58814e-05 > 1 > ZINC00138160-218 $$$$ ZINC00138484 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4943 4.3184 0.0401 C 0 0 0 0 0 0 -1.1888 3.5512 0.0205 C 0 0 0 0 0 0 0.0095 4.1807 0.0062 C 0 0 0 0 0 0 1.2458 3.4034 -0.0125 C 0 0 0 0 0 0 2.3744 3.8886 -0.0263 O 0 0 0 0 0 0 1.0729 2.0655 -0.0139 N 0 0 0 0 0 0 1.9200 1.5259 -0.0267 H 0 0 0 0 0 0 -0.1789 1.4482 0.0012 C 0 0 0 0 0 0 -1.2647 2.1528 0.0177 N 0 0 0 0 0 0 -0.1221 0.0651 -0.0034 N 0 0 0 0 0 0 -1.3229 -0.7598 0.0105 C 0 0 0 0 0 0 -1.0009 -2.2602 0.0019 C 0 0 0 0 0 0 -2.2576 -3.1081 0.0165 C 0 0 0 0 0 0 -2.8306 -3.5057 1.2432 C 0 0 0 0 0 0 -3.9999 -4.2909 1.2561 C 0 0 0 0 0 0 -4.6010 -4.6804 0.0437 C 0 0 0 0 0 0 -4.0333 -4.2832 -1.1823 C 0 0 0 0 0 0 -2.8641 -3.4981 -1.1966 C 0 0 0 0 0 0 -2.5749 4.9538 -0.8420 H 0 0 0 0 0 0 -3.3487 3.6405 0.0496 H 0 0 0 0 0 0 -2.5512 4.9488 0.9276 H 0 0 0 0 0 0 0.0647 5.2589 0.0084 H 0 0 0 0 0 0 0.7437 -0.4493 -0.0164 H 0 0 0 0 0 0 -1.9141 -0.5117 0.8939 H 0 0 0 0 0 0 -1.9378 -0.5067 -0.8552 H 0 0 0 0 0 0 -0.4143 -2.5166 -0.8814 H 0 0 0 0 0 0 -0.3906 -2.5216 0.8675 H 0 0 0 0 0 0 -2.3795 -3.2081 2.1790 H 0 0 0 0 0 0 -4.4376 -4.5928 2.1967 H 0 0 0 0 0 0 -5.4989 -5.2813 0.0541 H 0 0 0 0 0 0 -4.4967 -4.5793 -2.1125 H 0 0 0 0 0 0 -2.4388 -3.1945 -2.1425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00138484 > -16.9805 > 0.000144214 > 1 > ZINC00138484-219 $$$$ ZINC00138484 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.5377 4.2006 0.0505 C 0 0 0 0 0 0 -1.1919 3.5005 0.0317 C 0 0 0 0 0 0 -0.0160 4.1585 0.0170 C 0 0 0 0 0 0 1.2362 3.3975 -0.0006 C 0 0 0 0 0 0 2.3229 3.9674 -0.0142 O 0 0 0 0 0 0 1.1422 1.9966 -0.0012 N 0 0 0 0 0 0 -2.1146 1.6500 0.0414 H 0 0 0 0 0 0 -0.0180 1.4285 0.0134 C 0 0 0 0 0 0 -1.2221 2.1162 0.0302 N 0 0 0 0 0 0 -0.0918 0.0538 0.0125 N 0 0 0 0 0 0 -1.3003 -0.7575 0.0274 C 0 0 0 0 0 0 -0.9879 -2.2599 0.0212 C 0 0 0 0 0 0 -2.2564 -3.0896 0.0369 C 0 0 0 0 0 0 -2.8361 -3.4755 1.2643 C 0 0 0 0 0 0 -4.0189 -4.2399 1.2782 C 0 0 0 0 0 0 -4.6266 -4.6206 0.0662 C 0 0 0 0 0 0 -4.0512 -4.2367 -1.1604 C 0 0 0 0 0 0 -2.8683 -3.4722 -1.1757 C 0 0 0 0 0 0 -2.6430 4.8359 -0.8299 H 0 0 0 0 0 0 -3.3700 3.4963 0.0606 H 0 0 0 0 0 0 -2.6197 4.8335 0.9351 H 0 0 0 0 0 0 0.0248 5.2374 0.0179 H 0 0 0 0 0 0 0.7889 -0.4428 0.0002 H 0 0 0 0 0 0 -1.8857 -0.5106 0.9144 H 0 0 0 0 0 0 -1.9089 -0.5082 -0.8432 H 0 0 0 0 0 0 -0.4027 -2.5236 -0.8611 H 0 0 0 0 0 0 -0.3796 -2.5259 0.8871 H 0 0 0 0 0 0 -2.3776 -3.1885 2.2000 H 0 0 0 0 0 0 -4.4602 -4.5361 2.2191 H 0 0 0 0 0 0 -5.5333 -5.2085 0.0774 H 0 0 0 0 0 0 -4.5172 -4.5303 -2.0901 H 0 0 0 0 0 0 -2.4348 -3.1826 -2.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00138484 > -20.587 > 0.000141438 > 1 > ZINC00138484-220 $$$$ ZINC00138484 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.5400 4.2191 0.0385 C 0 0 0 0 0 0 -1.2217 3.4774 0.0297 C 0 0 0 0 0 0 0.0059 4.1585 0.0211 C 0 0 0 0 0 0 1.1519 3.3537 0.0088 C 0 0 0 0 0 0 2.3842 3.9287 0.0003 O 0 0 0 0 0 0 1.0765 2.0161 0.0045 N 0 0 0 0 0 0 2.3422 4.8684 0.0037 H 0 0 0 0 0 0 -0.1331 1.4881 0.0117 C 0 0 0 0 0 0 -1.2873 2.1377 0.0232 N 0 0 0 0 0 0 -0.1708 0.1209 0.0061 N 0 0 0 0 0 0 -1.3619 -0.7123 0.0114 C 0 0 0 0 0 0 -1.0200 -2.2078 0.0030 C 0 0 0 0 0 0 -2.2653 -3.0729 0.0086 C 0 0 0 0 0 0 -2.8406 -3.4793 1.2311 C 0 0 0 0 0 0 -3.9991 -4.2804 1.2358 C 0 0 0 0 0 0 -4.5871 -4.6770 0.0191 C 0 0 0 0 0 0 -4.0164 -4.2714 -1.2028 C 0 0 0 0 0 0 -2.8579 -3.4703 -1.2085 C 0 0 0 0 0 0 -2.8547 4.4341 -0.9823 H 0 0 0 0 0 0 -3.3161 3.6209 0.5172 H 0 0 0 0 0 0 -2.4533 5.1594 0.5824 H 0 0 0 0 0 0 0.0469 5.2367 0.0231 H 0 0 0 0 0 0 0.7381 -0.3107 -0.0028 H 0 0 0 0 0 0 -1.9570 -0.4653 0.8917 H 0 0 0 0 0 0 -1.9696 -0.4583 -0.8582 H 0 0 0 0 0 0 -0.4230 -2.4539 -0.8763 H 0 0 0 0 0 0 -0.4103 -2.4608 0.8715 H 0 0 0 0 0 0 -2.3971 -3.1766 2.1688 H 0 0 0 0 0 0 -4.4374 -4.5896 2.1736 H 0 0 0 0 0 0 -5.4760 -5.2909 0.0232 H 0 0 0 0 0 0 -4.4679 -4.5737 -2.1365 H 0 0 0 0 0 0 -2.4278 -3.1606 -2.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00138484 > -131.43 > 0.000134047 > 1 > ZINC00138484-221 $$$$ ZINC00138794 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -6.9212 -0.8424 1.8355 C 0 0 0 0 0 0 -8.1484 -1.5330 1.8161 C 0 0 0 0 0 0 -8.3687 -2.5551 0.8729 C 0 0 0 0 0 0 -7.3595 -2.8879 -0.0541 C 0 0 0 0 0 0 -6.1294 -2.1990 -0.0382 C 0 0 0 0 0 0 -5.9163 -1.1790 0.9070 C 0 0 0 0 0 0 -4.6246 -0.5083 0.8739 C 0 0 0 0 0 0 -3.6520 -0.8446 0.0005 C 0 0 0 0 0 0 -3.9294 -1.9153 -1.0146 C 0 0 0 0 0 0 -3.1133 -2.2432 -1.8738 O 0 0 0 0 0 0 -5.1554 -2.5323 -0.9518 O 0 0 0 0 0 0 -2.3864 -0.0763 -0.0033 C 0 0 0 0 0 0 -2.4113 1.3351 0.0716 C 0 0 0 0 0 0 -1.2079 2.0659 0.0983 C 0 0 0 0 0 0 0.0302 1.3982 0.0598 C 0 0 0 0 0 0 0.0628 -0.0178 -0.0309 C 0 0 0 0 0 0 -1.1425 -0.7452 -0.0473 C 0 0 0 0 0 0 1.2551 -0.7025 -0.0925 O 0 0 0 0 0 0 2.3764 0.1032 -0.4361 C 0 0 0 0 0 0 2.3584 1.3887 0.4055 C 0 0 0 0 0 0 1.1881 2.1406 0.1034 O 0 0 0 0 0 0 -9.5630 -3.2137 0.8679 O 0 0 0 0 0 0 -6.7583 -0.0604 2.5626 H 0 0 0 0 0 0 -8.9228 -1.2795 2.5260 H 0 0 0 0 0 0 -7.5152 -3.6688 -0.7834 H 0 0 0 0 0 0 -4.4609 0.2781 1.5957 H 0 0 0 0 0 0 -3.3509 1.8673 0.1006 H 0 0 0 0 0 0 -1.2310 3.1441 0.1555 H 0 0 0 0 0 0 -1.1027 -1.8233 -0.1054 H 0 0 0 0 0 0 3.2888 -0.4626 -0.2478 H 0 0 0 0 0 0 2.3536 0.3358 -1.5018 H 0 0 0 0 0 0 2.3837 1.1548 1.4708 H 0 0 0 0 0 0 3.2354 1.9981 0.1873 H 0 0 0 0 0 0 -9.6342 -3.8857 0.2072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00138794 > 25.9284 > 0.000111959 > 1 > ZINC00138794-222 $$$$ ZINC00138895 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3026 2.3162 -2.1962 C 0 0 0 0 0 0 4.9291 1.6038 -0.8906 C 0 0 0 0 0 0 3.6430 2.1448 -0.2866 C 0 0 0 0 0 0 2.4275 1.4734 -0.5374 C 0 0 0 0 0 0 1.2165 1.9473 0.0152 C 0 0 0 0 0 0 1.2214 3.1016 0.8260 C 0 0 0 0 0 0 2.4332 3.7753 1.0737 C 0 0 0 0 0 0 3.6393 3.3055 0.5202 C 0 0 0 0 0 0 4.7929 3.9889 0.7700 O 0 0 0 0 0 0 0.0672 3.5885 1.3867 O 0 0 0 0 0 0 -1.1222 2.9527 1.1277 C 0 0 0 0 0 0 -1.2908 1.8625 0.3428 C 0 0 0 0 0 0 -0.0690 1.2509 -0.2448 C 0 0 0 0 0 0 -0.0989 0.2187 -0.9201 O 0 0 0 0 0 0 -2.6459 1.2678 0.2057 C 0 0 0 0 0 0 -3.0930 0.7163 -1.0151 C 0 0 0 0 0 0 -4.3979 0.2038 -1.0995 C 0 0 0 0 0 0 -5.2242 0.2759 0.0328 C 0 0 0 0 0 0 -4.7097 0.8603 1.2006 C 0 0 0 0 0 0 -3.4594 1.3536 1.2857 N 0 0 0 0 0 0 4.5189 2.1943 -2.9449 H 0 0 0 0 0 0 5.4483 3.3856 -2.0414 H 0 0 0 0 0 0 6.2247 1.9102 -2.6127 H 0 0 0 0 0 0 5.7388 1.6871 -0.1651 H 0 0 0 0 0 0 4.8138 0.5355 -1.0795 H 0 0 0 0 0 0 2.4211 0.5880 -1.1579 H 0 0 0 0 0 0 2.4357 4.6608 1.6923 H 0 0 0 0 0 0 5.5335 3.6375 0.3018 H 0 0 0 0 0 0 -1.9416 3.4411 1.6348 H 0 0 0 0 0 0 -2.4446 0.6739 -1.8786 H 0 0 0 0 0 0 -4.7591 -0.2337 -2.0187 H 0 0 0 0 0 0 -6.2341 -0.1060 0.0092 H 0 0 0 0 0 0 -5.3189 0.9387 2.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC00138895 > -13.5532 > 0.000165035 > 1 > ZINC00138895-223 $$$$ ZINC00141340 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.7622 0.7899 0.1504 C 0 0 0 0 0 0 2.2780 0.6527 -0.0141 C 0 0 0 0 0 0 1.4797 -0.4583 -0.1148 C 0 0 0 0 0 0 0.1525 0.0417 -0.1909 C 0 0 0 0 0 0 0.1208 1.3623 -0.1548 N 0 0 0 0 0 0 1.4182 1.7451 -0.0749 N 0 0 0 0 0 0 1.7237 3.1271 -0.0420 C 0 0 0 0 0 0 1.0073 3.9861 0.8192 C 0 0 0 0 0 0 1.3042 5.3628 0.8569 C 0 0 0 0 0 0 2.3143 5.8884 0.0278 C 0 0 0 0 0 0 3.0231 5.0381 -0.8432 C 0 0 0 0 0 0 2.7262 3.6612 -0.8808 C 0 0 0 0 0 0 1.8617 -1.8862 -0.1267 C 0 0 0 0 0 0 0.9501 -2.9174 0.1562 C 0 0 0 0 0 0 1.4422 -4.2282 0.0990 C 0 0 0 0 0 0 2.7211 -4.4929 -0.2109 N 0 0 0 0 0 0 3.4797 -3.4493 -0.4654 C 0 0 0 0 0 0 3.1415 -2.1760 -0.4358 N 0 0 0 0 0 0 4.7700 -3.7158 -0.7815 N 0 0 0 0 0 0 4.2614 0.7532 -0.8175 H 0 0 0 0 0 0 4.0310 1.7235 0.6437 H 0 0 0 0 0 0 4.1617 -0.0175 0.7633 H 0 0 0 0 0 0 -0.7756 -0.5045 -0.2725 H 0 0 0 0 0 0 0.2277 3.5831 1.4496 H 0 0 0 0 0 0 0.7529 6.0146 1.5190 H 0 0 0 0 0 0 2.5394 6.9450 0.0544 H 0 0 0 0 0 0 3.7900 5.4429 -1.4875 H 0 0 0 0 0 0 3.2618 3.0174 -1.5626 H 0 0 0 0 0 0 -0.0807 -2.7264 0.4119 H 0 0 0 0 0 0 0.8031 -5.0735 0.3074 H 0 0 0 0 0 0 5.0994 -4.6435 -0.5764 H 0 0 0 0 0 0 5.4149 -2.9465 -0.7373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00141340 > -117.78 > 0.000139801 > 1 > ZINC00141340-224 $$$$ ZINC00143026 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2394 0.7685 -0.4255 C 0 0 0 0 0 0 -1.0667 1.6600 -0.0744 C 0 0 0 0 0 0 0.1884 1.0947 0.2269 C 0 0 0 0 0 0 1.2723 1.9260 0.5658 C 0 0 0 0 0 0 1.1073 3.3244 0.6006 C 0 0 0 0 0 0 -0.1456 3.9049 0.2868 C 0 0 0 0 0 0 -1.2304 3.0603 -0.0378 C 0 0 0 0 0 0 -0.3480 5.3943 0.3298 C 0 0 0 0 0 0 -1.4598 5.8674 0.5624 O 0 0 0 0 0 0 0.7400 6.1125 0.0075 N 0 0 0 0 0 0 0.9447 7.5235 -0.0507 C 0 0 0 0 0 0 0.0712 8.4302 0.6014 C 0 0 0 0 0 0 0.3046 9.8160 0.5571 C 0 0 0 0 0 0 1.4231 10.3192 -0.1262 C 0 0 0 0 0 0 2.3057 9.4331 -0.7694 C 0 0 0 0 0 0 2.0787 8.0354 -0.7524 C 0 0 0 0 0 0 3.0662 7.1307 -1.4482 C 0 0 0 0 0 0 3.3419 6.0109 -1.0269 O 0 0 0 0 0 0 3.5738 7.5794 -2.5900 N 0 0 0 0 0 0 -2.7997 0.5141 0.4744 H 0 0 0 0 0 0 -2.9141 1.2700 -1.1200 H 0 0 0 0 0 0 -1.9011 -0.1561 -0.8940 H 0 0 0 0 0 0 0.3233 0.0228 0.2065 H 0 0 0 0 0 0 2.2316 1.4902 0.8047 H 0 0 0 0 0 0 1.9513 3.9405 0.8772 H 0 0 0 0 0 0 -2.1947 3.4970 -0.2597 H 0 0 0 0 0 0 1.5423 5.5590 -0.2695 H 0 0 0 0 0 0 -0.7869 8.0849 1.1582 H 0 0 0 0 0 0 -0.3727 10.4905 1.0608 H 0 0 0 0 0 0 1.6091 11.3837 -0.1466 H 0 0 0 0 0 0 3.1742 9.8407 -1.2654 H 0 0 0 0 0 0 3.2772 8.4698 -2.9530 H 0 0 0 0 0 0 4.2118 6.9840 -3.0925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00143026 > -3.28633 > 9.28968e-05 > 1 > ZINC00143026-225 $$$$ ZINC00143110 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.7723 1.2492 0.2314 C 0 0 0 0 0 0 -0.2607 -0.1669 0.0077 C 0 0 0 0 0 0 -0.2663 -1.0547 1.1062 C 0 0 0 0 0 0 0.1836 -2.3793 0.9625 C 0 0 0 0 0 0 0.6489 -2.8291 -0.2845 C 0 0 0 0 0 0 0.6619 -1.9529 -1.3853 C 0 0 0 0 0 0 0.2052 -0.6178 -1.2611 C 0 0 0 0 0 0 0.2532 0.2833 -2.4694 C 0 0 0 0 0 0 0.6044 1.4591 -2.3780 O 0 0 0 0 0 0 -0.1723 -0.3033 -3.6002 N 0 0 0 0 0 0 -0.2738 0.2022 -4.9308 C 0 0 0 0 0 0 0.4665 1.3351 -5.3536 C 0 0 0 0 0 0 0.3773 1.8039 -6.6762 C 0 0 0 0 0 0 -0.4408 1.1396 -7.6039 C 0 0 0 0 0 0 -1.1728 0.0073 -7.2045 C 0 0 0 0 0 0 -1.1109 -0.4702 -5.8727 C 0 0 0 0 0 0 -1.9067 -1.6982 -5.5043 C 0 0 0 0 0 0 -1.5040 -2.5219 -4.6883 O 0 0 0 0 0 0 -3.1083 -1.8100 -6.0579 N 0 0 0 0 0 0 0.0524 1.9612 0.1854 H 0 0 0 0 0 0 -1.5072 1.5231 -0.5261 H 0 0 0 0 0 0 -1.2495 1.3543 1.2057 H 0 0 0 0 0 0 -0.6180 -0.7226 2.0723 H 0 0 0 0 0 0 0.1749 -3.0484 1.8107 H 0 0 0 0 0 0 1.0010 -3.8444 -0.3966 H 0 0 0 0 0 0 1.0386 -2.3161 -2.3313 H 0 0 0 0 0 0 -0.5209 -1.2473 -3.4774 H 0 0 0 0 0 0 1.1265 1.8604 -4.6796 H 0 0 0 0 0 0 0.9497 2.6689 -6.9786 H 0 0 0 0 0 0 -0.4967 1.4925 -8.6239 H 0 0 0 0 0 0 -1.7736 -0.5043 -7.9419 H 0 0 0 0 0 0 -3.4467 -1.0856 -6.6689 H 0 0 0 0 0 0 -3.6742 -2.6042 -5.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00143110 > 3.91171 > 0.000167774 > 1 > ZINC00143110-226 $$$$ ZINC00143406 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2623 0.6107 -0.0312 C 0 0 0 0 0 0 -1.1106 1.5475 0.2685 C 0 0 0 0 0 0 0.1396 1.0309 0.6635 C 0 0 0 0 0 0 1.2026 1.9055 0.9577 C 0 0 0 0 0 0 1.0221 3.2985 0.8505 C 0 0 0 0 0 0 -0.2245 3.8271 0.4383 C 0 0 0 0 0 0 -1.2902 2.9424 0.1644 C 0 0 0 0 0 0 -0.4426 5.3092 0.3292 C 0 0 0 0 0 0 -1.5329 5.8011 0.6117 O 0 0 0 0 0 0 0.6142 5.9902 -0.1452 N 0 0 0 0 0 0 0.7700 7.3871 -0.3532 C 0 0 0 0 0 0 2.0872 7.8869 -0.4137 C 0 0 0 0 0 0 2.3204 9.2565 -0.6336 C 0 0 0 0 0 0 1.2381 10.1394 -0.8055 C 0 0 0 0 0 0 -0.0913 9.6563 -0.7632 C 0 0 0 0 0 0 -0.3145 8.2778 -0.5413 C 0 0 0 0 0 0 -1.2622 10.5584 -0.9607 C 0 0 0 0 0 0 -2.4251 10.1645 -1.0205 O 0 0 0 0 0 0 -0.9925 12.0533 -1.0935 C 0 0 0 0 0 0 -2.8510 0.4396 0.8704 H 0 0 0 0 0 0 -2.9177 1.0325 -0.7939 H 0 0 0 0 0 0 -1.8999 -0.3515 -0.3940 H 0 0 0 0 0 0 0.2848 -0.0362 0.7528 H 0 0 0 0 0 0 2.1549 1.5056 1.2748 H 0 0 0 0 0 0 1.8434 3.9524 1.1044 H 0 0 0 0 0 0 -2.2511 3.3442 -0.1278 H 0 0 0 0 0 0 1.4232 5.4192 -0.3222 H 0 0 0 0 0 0 2.9323 7.2265 -0.2844 H 0 0 0 0 0 0 3.3333 9.6308 -0.6719 H 0 0 0 0 0 0 1.4500 11.1846 -0.9763 H 0 0 0 0 0 0 -1.3336 7.9170 -0.5263 H 0 0 0 0 0 0 -0.4512 12.4207 -0.2223 H 0 0 0 0 0 0 -0.4085 12.2553 -1.9908 H 0 0 0 0 0 0 -1.9341 12.5972 -1.1668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00143406 > 12.2076 > 5.62888e-05 > 1 > ZINC00143406-227 $$$$ ZINC00144033 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3047 -0.7634 0.0103 C 0 0 0 0 0 0 0.0114 0.0320 0.0009 C 0 0 0 0 0 0 -0.1933 1.5501 0.0111 C 0 0 0 0 0 0 -1.3263 2.0248 0.0237 O 0 0 0 0 0 0 0.9278 2.2874 0.0051 N 0 0 0 0 0 0 1.0127 3.6450 0.0118 C 0 0 0 0 0 0 2.1690 4.3711 0.0055 C 0 0 0 0 0 0 1.8047 5.7430 0.0164 C 0 0 0 0 0 0 0.4336 5.7605 0.0287 C 0 0 0 0 0 0 -0.0619 4.4817 0.0260 O 0 0 0 0 0 0 -0.5342 6.8539 0.0433 C 0 0 0 0 0 0 -0.1026 8.2007 0.0474 C 0 0 0 0 0 0 -1.0367 9.2546 0.0615 C 0 0 0 0 0 0 -2.4153 8.9748 0.0717 C 0 0 0 0 0 0 -2.8577 7.6395 0.0677 C 0 0 0 0 0 0 -1.9230 6.5866 0.0536 C 0 0 0 0 0 0 3.5308 3.8655 -0.0094 C 0 0 0 0 0 0 4.6121 3.4581 -0.0213 N 0 0 0 0 0 0 -1.8970 -0.5364 0.8979 H 0 0 0 0 0 0 -1.9149 -0.5275 -0.8627 H 0 0 0 0 0 0 -1.1143 -1.8364 0.0030 H 0 0 0 0 0 0 0.5894 -0.2374 -0.8835 H 0 0 0 0 0 0 0.6075 -0.2467 0.8704 H 0 0 0 0 0 0 1.7954 1.7737 -0.0054 H 0 0 0 0 0 0 2.4528 6.6054 0.0153 H 0 0 0 0 0 0 0.9499 8.4433 0.0398 H 0 0 0 0 0 0 -0.6961 10.2798 0.0645 H 0 0 0 0 0 0 -3.1325 9.7821 0.0825 H 0 0 0 0 0 0 -3.9157 7.4205 0.0755 H 0 0 0 0 0 0 -2.2871 5.5677 0.0509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 3 0 0 0 M END > ZINC00144033 > -5.08574 > 0.000279692 > 1 > ZINC00144033-228 $$$$ ZINC00146217 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0587 3.8139 0.0258 C 0 0 0 0 0 0 -3.6755 3.1966 0.0273 C 0 0 0 0 0 0 -2.6577 3.7391 -0.7796 C 0 0 0 0 0 0 -1.3734 3.1645 -0.7800 C 0 0 0 0 0 0 -1.0872 2.0411 0.0329 C 0 0 0 0 0 0 -2.1174 1.4899 0.8352 C 0 0 0 0 0 0 -3.4028 2.0716 0.8291 C 0 0 0 0 0 0 -1.8611 0.2780 1.7156 C 0 0 0 0 0 0 0.1866 1.4091 0.0527 N 0 0 0 0 0 0 1.3813 1.8665 -0.3519 C 0 0 0 0 0 0 1.6173 3.0139 -0.7257 O 0 0 0 0 0 0 2.5031 0.8789 -0.1898 C 0 0 0 0 0 0 2.3039 -0.5073 -0.4177 C 0 0 0 0 0 0 3.3689 -1.4243 -0.2690 C 0 0 0 0 0 0 4.6541 -0.9741 0.0937 C 0 0 0 0 0 0 4.8422 0.4262 0.2991 C 0 0 0 0 0 0 3.7897 1.3450 0.1587 C 0 0 0 0 0 0 6.1825 0.5395 0.6242 N 0 0 0 0 0 0 6.6840 -0.7062 0.5995 C 0 0 0 0 0 0 5.8303 -1.6781 0.2914 N 0 0 0 0 0 0 6.7079 1.3725 0.8345 H 0 0 0 0 0 0 -5.6870 3.3266 -0.7199 H 0 0 0 0 0 0 -5.5340 3.7055 1.0011 H 0 0 0 0 0 0 -5.0106 4.8780 -0.2074 H 0 0 0 0 0 0 -2.8547 4.5971 -1.4058 H 0 0 0 0 0 0 -0.6228 3.6015 -1.4214 H 0 0 0 0 0 0 -4.1876 1.6539 1.4432 H 0 0 0 0 0 0 -1.0441 0.4762 2.4102 H 0 0 0 0 0 0 -2.7417 0.0214 2.3051 H 0 0 0 0 0 0 -1.6032 -0.5888 1.1069 H 0 0 0 0 0 0 0.2180 0.4949 0.4695 H 0 0 0 0 0 0 1.3372 -0.8791 -0.7279 H 0 0 0 0 0 0 3.2223 -2.4788 -0.4436 H 0 0 0 0 0 0 3.9494 2.4034 0.3067 H 0 0 0 0 0 0 7.7232 -0.9146 0.8162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00146217 > -4.83476 > 7.55981e-05 > 1 > ZINC00146217-229 $$$$ ZINC00146217 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.0372 3.8300 -0.0463 C 0 0 0 0 0 0 -3.6628 3.1933 -0.0108 C 0 0 0 0 0 0 -2.6341 3.6850 -0.8355 C 0 0 0 0 0 0 -1.3585 3.0927 -0.8040 C 0 0 0 0 0 0 -1.0921 2.0029 0.0603 C 0 0 0 0 0 0 -2.1338 1.5017 0.8805 C 0 0 0 0 0 0 -3.4103 2.1013 0.8413 C 0 0 0 0 0 0 -1.9044 0.3274 1.8174 C 0 0 0 0 0 0 0.1723 1.3530 0.1087 N 0 0 0 0 0 0 1.3752 1.8160 -0.2702 C 0 0 0 0 0 0 1.6189 2.9717 -0.6072 O 0 0 0 0 0 0 2.5131 0.8422 -0.1322 C 0 0 0 0 0 0 2.3429 -0.5308 -0.4407 C 0 0 0 0 0 0 3.4119 -1.4520 -0.3499 C 0 0 0 0 0 0 4.6459 -0.9393 0.0379 C 0 0 0 0 0 0 4.8254 0.4283 0.3295 C 0 0 0 0 0 0 3.7804 1.3389 0.2521 C 0 0 0 0 0 0 6.8042 -0.6117 0.5928 C 0 0 0 0 0 0 5.8874 -1.5487 0.2130 N 0 0 0 0 0 0 6.0991 -2.5311 0.0773 H 0 0 0 0 0 0 -5.6711 3.3187 -0.7711 H 0 0 0 0 0 0 -5.5182 3.7740 0.9307 H 0 0 0 0 0 0 -4.9739 4.8816 -0.3278 H 0 0 0 0 0 0 -2.8183 4.5176 -1.4994 H 0 0 0 0 0 0 -0.6015 3.4925 -1.4621 H 0 0 0 0 0 0 -4.2060 1.7245 1.4683 H 0 0 0 0 0 0 -1.0828 0.5379 2.5025 H 0 0 0 0 0 0 -2.7904 0.1242 2.4201 H 0 0 0 0 0 0 -1.6746 -0.5754 1.2517 H 0 0 0 0 0 0 0.1639 0.4429 0.5344 H 0 0 0 0 0 0 1.3774 -0.8866 -0.7800 H 0 0 0 0 0 0 3.2623 -2.4953 -0.5944 H 0 0 0 0 0 0 3.8983 2.3971 0.4522 H 0 0 0 0 0 0 7.8548 -0.7913 0.7976 H 0 0 0 0 0 0 6.1676 0.5924 0.6656 N 0 3 0 0 0 0 6.6173 1.4655 0.9202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 2 0 0 0 19 20 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00146217 > 31.0611 > 8.81892e-05 > 1 > ZINC00146217-230 $$$$ ZINC00146219 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1575 -4.3479 -0.1054 C 0 0 0 0 0 0 -0.0691 -2.8471 -0.0809 C 0 0 0 0 0 0 0.7212 -2.0138 -0.8983 C 0 0 0 0 0 0 0.5285 -0.6201 -0.8936 C 0 0 0 0 0 0 -0.4620 -0.0374 -0.0769 C 0 0 0 0 0 0 -1.2481 -0.8737 0.7511 C 0 0 0 0 0 0 -1.0590 -2.2722 0.7502 C 0 0 0 0 0 0 -1.9254 -3.1387 1.6472 C 0 0 0 0 0 0 -0.5857 1.3778 -0.1117 N 0 0 0 0 0 0 -1.5837 2.1616 0.3255 C 0 0 0 0 0 0 -2.6710 1.7664 0.7424 O 0 0 0 0 0 0 -1.3344 3.6333 0.1461 C 0 0 0 0 0 0 -0.0418 4.1899 0.3266 C 0 0 0 0 0 0 0.1769 5.5765 0.1639 C 0 0 0 0 0 0 -0.8912 6.4347 -0.1661 C 0 0 0 0 0 0 -2.1891 5.8613 -0.3242 C 0 0 0 0 0 0 -2.4163 4.4843 -0.1692 C 0 0 0 0 0 0 -2.9978 6.9427 -0.6268 N 0 0 0 0 0 0 -2.1985 8.0219 -0.6348 C 0 0 0 0 0 0 -0.9137 7.8045 -0.3693 N 0 0 0 0 0 0 -3.9891 6.9535 -0.8037 H 0 0 0 0 0 0 -0.7482 -4.8650 -0.4229 H 0 0 0 0 0 0 0.9567 -4.6198 -0.7952 H 0 0 0 0 0 0 0.4343 -4.7084 0.8855 H 0 0 0 0 0 0 1.4819 -2.4395 -1.5362 H 0 0 0 0 0 0 1.1473 -0.0053 -1.5304 H 0 0 0 0 0 0 -2.0010 -0.4552 1.4021 H 0 0 0 0 0 0 -2.4915 -3.8564 1.0534 H 0 0 0 0 0 0 -1.3093 -3.6855 2.3610 H 0 0 0 0 0 0 -2.6390 -2.5388 2.2128 H 0 0 0 0 0 0 0.1627 1.8807 -0.5575 H 0 0 0 0 0 0 0.7914 3.5621 0.6107 H 0 0 0 0 0 0 1.1579 6.0039 0.3022 H 0 0 0 0 0 0 -3.4064 4.0661 -0.2810 H 0 0 0 0 0 0 -2.5719 9.0155 -0.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00146219 > -2.33751 > 0.000150759 > 1 > ZINC00146219-231 $$$$ ZINC00146219 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1166 -4.3548 -0.0853 C 0 0 0 0 0 0 -0.0885 -2.8501 -0.0821 C 0 0 0 0 0 0 0.6840 -2.0446 -0.9425 C 0 0 0 0 0 0 0.5111 -0.6486 -0.9589 C 0 0 0 0 0 0 -0.4431 -0.0365 -0.1203 C 0 0 0 0 0 0 -1.2107 -0.8451 0.7518 C 0 0 0 0 0 0 -1.0407 -2.2457 0.7716 C 0 0 0 0 0 0 -1.8858 -3.0847 1.7143 C 0 0 0 0 0 0 -0.5469 1.3800 -0.1756 N 0 0 0 0 0 0 -1.5473 2.1696 0.2501 C 0 0 0 0 0 0 -2.6426 1.7799 0.6463 O 0 0 0 0 0 0 -1.3145 3.6469 0.0898 C 0 0 0 0 0 0 -0.0399 4.2177 0.3327 C 0 0 0 0 0 0 0.1866 5.6089 0.2187 C 0 0 0 0 0 0 -0.9102 6.3933 -0.1246 C 0 0 0 0 0 0 -2.1843 5.8336 -0.3503 C 0 0 0 0 0 0 -2.4150 4.4683 -0.2489 C 0 0 0 0 0 0 -2.3366 8.0620 -0.6284 C 0 0 0 0 0 0 -1.0430 7.7689 -0.3070 N 0 0 0 0 0 0 -0.3078 8.4612 -0.2135 H 0 0 0 0 0 0 -0.8060 -4.8657 -0.3613 H 0 0 0 0 0 0 0.8874 -4.6521 -0.7967 H 0 0 0 0 0 0 0.4229 -4.7016 0.9019 H 0 0 0 0 0 0 1.4156 -2.4960 -1.5973 H 0 0 0 0 0 0 1.1180 -0.0602 -1.6310 H 0 0 0 0 0 0 -1.9352 -0.4073 1.4220 H 0 0 0 0 0 0 -2.4806 -3.8066 1.1543 H 0 0 0 0 0 0 -1.2520 -3.6277 2.4158 H 0 0 0 0 0 0 -2.5726 -2.4676 2.2942 H 0 0 0 0 0 0 0.2138 1.8473 -0.6379 H 0 0 0 0 0 0 0.7818 3.5808 0.6377 H 0 0 0 0 0 0 1.1663 6.0250 0.4121 H 0 0 0 0 0 0 -3.3886 4.0175 -0.3990 H 0 0 0 0 0 0 -2.7384 9.0510 -0.8242 H 0 0 0 0 0 0 -3.0371 6.8920 -0.6563 N 0 3 0 0 0 0 -4.0277 6.8205 -0.8637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 2 0 0 0 19 20 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00146219 > 33.2244 > 0.000104686 > 1 > ZINC00146219-232 $$$$ ZINC00146220 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.9204 6.0886 -0.0354 C 0 0 0 0 0 0 -2.4997 5.5503 -0.0563 C 0 0 0 0 0 0 -1.4343 6.4733 -0.0351 C 0 0 0 0 0 0 -0.1039 6.0251 -0.0684 C 0 0 0 0 0 0 0.1730 4.6492 -0.1246 C 0 0 0 0 0 0 -0.8810 3.7051 -0.1344 C 0 0 0 0 0 0 -2.2275 4.1570 -0.1000 C 0 0 0 0 0 0 -3.3654 3.1395 -0.1127 C 0 0 0 0 0 0 -0.6411 2.3061 -0.2295 N 0 0 0 0 0 0 0.4623 1.6014 0.0640 C 0 0 0 0 0 0 1.4750 2.0512 0.5970 O 0 0 0 0 0 0 0.3336 0.1252 -0.1900 C 0 0 0 0 0 0 -0.3957 -0.3710 -1.3014 C 0 0 0 0 0 0 -0.5029 -1.7610 -1.5329 C 0 0 0 0 0 0 0.1279 -2.6798 -0.6703 C 0 0 0 0 0 0 0.8749 -2.1631 0.4313 C 0 0 0 0 0 0 0.9834 -0.7842 0.6729 C 0 0 0 0 0 0 1.3663 -3.2928 1.0614 N 0 0 0 0 0 0 0.9178 -4.3443 0.3563 C 0 0 0 0 0 0 0.1622 -4.0640 -0.7016 N 0 0 0 0 0 0 1.9507 -3.3496 1.8796 H 0 0 0 0 0 0 -4.4965 5.6884 -0.8700 H 0 0 0 0 0 0 -4.4165 5.8194 0.8973 H 0 0 0 0 0 0 -3.9361 7.1758 -0.1175 H 0 0 0 0 0 0 -1.6302 7.5353 0.0025 H 0 0 0 0 0 0 0.7084 6.7370 -0.0579 H 0 0 0 0 0 0 1.2067 4.3400 -0.1691 H 0 0 0 0 0 0 -3.1561 2.3143 0.5684 H 0 0 0 0 0 0 -4.3180 3.5584 0.2055 H 0 0 0 0 0 0 -3.4954 2.7363 -1.1171 H 0 0 0 0 0 0 -1.4245 1.7433 -0.5124 H 0 0 0 0 0 0 -0.8640 0.3098 -1.9987 H 0 0 0 0 0 0 -1.0545 -2.1424 -2.3780 H 0 0 0 0 0 0 1.5613 -0.4071 1.5046 H 0 0 0 0 0 0 1.1546 -5.3645 0.6271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00146220 > -3.25023 > 0.000114033 > 1 > ZINC00146220-233 $$$$ ZINC00146220 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8713 6.1586 -0.0125 C 0 0 0 0 0 0 -2.4713 5.5716 -0.0882 C 0 0 0 0 0 0 -1.3794 6.4589 -0.1713 C 0 0 0 0 0 0 -0.0678 5.9664 -0.2604 C 0 0 0 0 0 0 0.1631 4.5811 -0.2702 C 0 0 0 0 0 0 -0.9179 3.6723 -0.1743 C 0 0 0 0 0 0 -2.2459 4.1695 -0.0809 C 0 0 0 0 0 0 -3.4212 3.2012 0.0238 C 0 0 0 0 0 0 -0.7219 2.2641 -0.2286 N 0 0 0 0 0 0 0.3748 1.5534 0.0828 C 0 0 0 0 0 0 1.3857 2.0040 0.6155 O 0 0 0 0 0 0 0.2657 0.0694 -0.1359 C 0 0 0 0 0 0 -0.4166 -0.4563 -1.2617 C 0 0 0 0 0 0 -0.4971 -1.8478 -1.5002 C 0 0 0 0 0 0 0.1454 -2.6758 -0.5848 C 0 0 0 0 0 0 0.8400 -2.1581 0.5274 C 0 0 0 0 0 0 0.9169 -0.7943 0.7753 C 0 0 0 0 0 0 1.0175 -4.4015 0.5703 C 0 0 0 0 0 0 0.2755 -4.0624 -0.5237 N 0 0 0 0 0 0 -0.1070 -4.7315 -1.1829 H 0 0 0 0 0 0 -4.5194 5.7162 -0.7693 H 0 0 0 0 0 0 -4.3069 5.9827 0.9714 H 0 0 0 0 0 0 -3.8609 7.2359 -0.1815 H 0 0 0 0 0 0 -1.5408 7.5278 -0.1717 H 0 0 0 0 0 0 0.7636 6.6531 -0.3297 H 0 0 0 0 0 0 1.1837 4.2402 -0.3617 H 0 0 0 0 0 0 -3.1753 2.3399 0.6442 H 0 0 0 0 0 0 -4.2962 3.6571 0.4847 H 0 0 0 0 0 0 -3.7082 2.8507 -0.9676 H 0 0 0 0 0 0 -1.5366 1.7330 -0.4814 H 0 0 0 0 0 0 -0.8695 0.2206 -1.9764 H 0 0 0 0 0 0 -1.0187 -2.2287 -2.3682 H 0 0 0 0 0 0 1.4610 -0.3722 1.6117 H 0 0 0 0 0 0 1.2869 -5.4083 0.8731 H 0 0 0 0 0 0 1.3651 -3.2505 1.2145 N 0 3 0 0 0 0 1.9259 -3.2119 2.0590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 2 0 0 0 19 20 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00146220 > 32.6991 > 0.000112114 > 1 > ZINC00146220-234 $$$$ ZINC00146221 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.0809 1.5569 -1.8182 C 0 0 0 0 0 0 -7.0461 0.8199 -0.9929 C 0 0 0 0 0 0 -7.4021 -0.3538 -0.2998 C 0 0 0 0 0 0 -6.4418 -1.0373 0.4718 C 0 0 0 0 0 0 -5.1232 -0.5451 0.5514 C 0 0 0 0 0 0 -4.7533 0.6291 -0.1478 C 0 0 0 0 0 0 -5.7266 1.3091 -0.9110 C 0 0 0 0 0 0 -3.4510 1.1957 -0.1002 N 0 0 0 0 0 0 -2.2927 0.6482 0.2997 C 0 0 0 0 0 0 -2.1266 -0.5339 0.5947 O 0 0 0 0 0 0 -1.1168 1.5830 0.2392 C 0 0 0 0 0 0 -1.2493 2.9574 0.5660 C 0 0 0 0 0 0 -0.1337 3.8233 0.5138 C 0 0 0 0 0 0 1.1361 3.3319 0.1502 C 0 0 0 0 0 0 1.2561 1.9426 -0.1559 C 0 0 0 0 0 0 0.1532 1.0746 -0.1114 C 0 0 0 0 0 0 2.5974 1.7807 -0.4553 N 0 0 0 0 0 0 3.1628 2.9919 -0.3240 C 0 0 0 0 0 0 2.3529 3.9833 0.0358 N 0 0 0 0 0 0 3.0840 0.9383 -0.7154 H 0 0 0 0 0 0 -6.8256 -2.2956 1.2231 C 0 0 0 0 0 0 -8.5808 2.3102 -1.2090 H 0 0 0 0 0 0 -7.6178 2.0546 -2.6707 H 0 0 0 0 0 0 -8.8353 0.8692 -2.2014 H 0 0 0 0 0 0 -8.4140 -0.7292 -0.3570 H 0 0 0 0 0 0 -4.4098 -1.0789 1.1614 H 0 0 0 0 0 0 -5.4644 2.2112 -1.4443 H 0 0 0 0 0 0 -3.3605 2.1360 -0.4457 H 0 0 0 0 0 0 -2.2038 3.3576 0.8789 H 0 0 0 0 0 0 -0.2300 4.8685 0.7634 H 0 0 0 0 0 0 0.2614 0.0229 -0.3349 H 0 0 0 0 0 0 4.2173 3.1588 -0.4986 H 0 0 0 0 0 0 -7.1369 -2.0474 2.2379 H 0 0 0 0 0 0 -7.6472 -2.8127 0.7270 H 0 0 0 0 0 0 -5.9821 -2.9844 1.2812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00146221 > 0.255728 > 0.000135317 > 1 > ZINC00146221-235 $$$$ ZINC00146221 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.1066 1.4861 -1.8605 C 0 0 0 0 0 0 -7.0561 0.7934 -1.0161 C 0 0 0 0 0 0 -7.3938 -0.3604 -0.2824 C 0 0 0 0 0 0 -6.4223 -1.0055 0.5076 C 0 0 0 0 0 0 -5.1098 -0.4945 0.5650 C 0 0 0 0 0 0 -4.7579 0.6597 -0.1761 C 0 0 0 0 0 0 -5.7430 1.3023 -0.9570 C 0 0 0 0 0 0 -3.4630 1.2452 -0.1497 N 0 0 0 0 0 0 -2.2966 0.6952 0.2278 C 0 0 0 0 0 0 -2.1212 -0.4917 0.4903 O 0 0 0 0 0 0 -1.1075 1.6153 0.1873 C 0 0 0 0 0 0 -1.2165 2.9706 0.5882 C 0 0 0 0 0 0 -0.1005 3.8390 0.5879 C 0 0 0 0 0 0 1.1161 3.2910 0.1932 C 0 0 0 0 0 0 1.2344 1.9395 -0.1900 C 0 0 0 0 0 0 0.1433 1.0811 -0.2010 C 0 0 0 0 0 0 3.2690 2.8913 -0.3345 C 0 0 0 0 0 0 2.3906 3.8459 0.0896 N 0 0 0 0 0 0 2.6474 4.8045 0.2986 H 0 0 0 0 0 0 -6.7906 -2.2426 1.3014 C 0 0 0 0 0 0 -8.6424 2.2253 -1.2644 H 0 0 0 0 0 0 -7.6546 1.9928 -2.7135 H 0 0 0 0 0 0 -8.8313 0.7675 -2.2451 H 0 0 0 0 0 0 -8.4014 -0.7507 -0.3227 H 0 0 0 0 0 0 -4.3902 -1.0008 1.1911 H 0 0 0 0 0 0 -5.4999 2.1891 -1.5236 H 0 0 0 0 0 0 -3.4106 2.1841 -0.5053 H 0 0 0 0 0 0 -2.1718 3.3523 0.9284 H 0 0 0 0 0 0 -0.2042 4.8692 0.9014 H 0 0 0 0 0 0 0.2131 0.0348 -0.4731 H 0 0 0 0 0 0 4.3322 3.0301 -0.5025 H 0 0 0 0 0 0 -7.1335 -1.9632 2.2978 H 0 0 0 0 0 0 -7.5877 -2.8000 0.8082 H 0 0 0 0 0 0 -5.9334 -2.9084 1.4068 H 0 0 0 0 0 0 2.5750 1.7297 -0.5063 N 0 3 0 0 0 0 2.9869 0.8544 -0.8120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 35 2 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00146221 > 35.8549 > 0.000113304 > 1 > ZINC00146221-236 $$$$ ZINC00147869 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.1847 3.8093 3.6355 C 0 0 0 0 0 0 -4.4031 3.5679 4.8863 C 0 0 0 0 0 0 -4.7530 3.7467 6.1951 C 0 0 0 0 0 0 -3.6469 3.3636 7.0004 C 0 0 0 0 0 0 -2.6409 2.9586 6.1690 C 0 0 0 0 0 0 -3.1023 3.0823 4.8653 N 0 0 0 0 0 0 -2.3669 2.7653 3.7057 C 0 0 0 0 0 0 -2.2832 1.4255 3.2732 C 0 0 0 0 0 0 -1.5457 1.1077 2.1145 C 0 0 0 0 0 0 -0.8950 2.1327 1.4000 C 0 0 0 0 0 0 -0.9805 3.4734 1.8256 C 0 0 0 0 0 0 -1.7184 3.7896 2.9847 C 0 0 0 0 0 0 0.0241 1.7182 -0.0801 S 0 0 0 0 0 0 1.1000 0.7792 0.2593 O 0 0 0 0 0 0 0.2915 2.9534 -0.8279 O 0 0 0 0 0 0 -1.1107 0.8497 -0.9993 N 0 0 0 0 0 0 -1.2666 2.4625 6.4846 C 0 0 0 0 0 0 -5.2527 2.9008 3.0368 H 0 0 0 0 0 0 -6.1994 4.1327 3.8675 H 0 0 0 0 0 0 -4.7175 4.5845 3.0282 H 0 0 0 0 0 0 -5.7079 4.1150 6.5420 H 0 0 0 0 0 0 -3.5950 3.3845 8.0796 H 0 0 0 0 0 0 -2.7843 0.6484 3.8324 H 0 0 0 0 0 0 -1.4689 0.0871 1.7683 H 0 0 0 0 0 0 -0.4785 4.2488 1.2650 H 0 0 0 0 0 0 -1.7884 4.8127 3.3256 H 0 0 0 0 0 0 -0.6067 0.3491 -1.7280 H 0 0 0 0 0 0 -1.7681 1.5092 -1.4090 H 0 0 0 0 0 0 -0.5089 3.0733 5.9935 H 0 0 0 0 0 0 -1.0778 2.4958 7.5576 H 0 0 0 0 0 0 -1.1395 1.4313 6.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00147869 > -18.2689 > 0.000150933 > 1 > ZINC00147869-237 $$$$ ZINC00151582 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.1023 6.9183 -0.7354 C 0 0 0 0 0 0 -2.5741 7.0038 -0.7739 C 0 0 0 0 0 0 -2.0299 5.7219 -0.5122 O 0 0 0 0 0 0 -0.6921 5.5591 -0.5004 C 0 0 0 0 0 0 0.1028 6.4766 -0.7002 O 0 0 0 0 0 0 -0.2749 4.1819 -0.2223 C 0 0 0 0 0 0 0.9872 3.6601 0.0010 C 0 0 0 0 0 0 0.9606 2.2674 0.1739 N 0 0 0 0 0 0 -0.2612 1.7592 0.1025 C 0 0 0 0 0 0 -1.5127 2.9407 -0.1909 S 0 0 0 0 0 0 -0.5362 0.4177 0.2454 N 0 0 0 0 0 0 2.2925 4.3260 0.0821 C 0 0 0 0 0 0 3.3856 3.8238 -0.6570 C 0 0 0 0 0 0 4.6470 4.4470 -0.5824 C 0 0 0 0 0 0 4.8256 5.5776 0.2375 C 0 0 0 0 0 0 3.7432 6.0808 0.9843 C 0 0 0 0 0 0 2.4833 5.4545 0.9089 C 0 0 0 0 0 0 -4.4742 6.2194 -1.4849 H 0 0 0 0 0 0 -4.4513 6.5819 0.2412 H 0 0 0 0 0 0 -4.5502 7.8919 -0.9340 H 0 0 0 0 0 0 -2.2174 7.7169 -0.0291 H 0 0 0 0 0 0 -2.2408 7.3552 -1.7516 H 0 0 0 0 0 0 0.1946 -0.1850 0.5916 H 0 0 0 0 0 0 -1.4851 0.1125 0.3963 H 0 0 0 0 0 0 3.2519 2.9533 -1.2831 H 0 0 0 0 0 0 5.4763 4.0558 -1.1535 H 0 0 0 0 0 0 5.7921 6.0572 0.2949 H 0 0 0 0 0 0 3.8775 6.9475 1.6149 H 0 0 0 0 0 0 1.6584 5.8453 1.4860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00151582 > -20.2416 > 8.75861e-05 > 1 > ZINC00151582-238 $$$$ ZINC00153455 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.0139 -2.1118 -0.2562 C 0 0 0 0 0 0 6.1859 -0.9632 -0.2140 O 0 0 0 0 0 0 6.7539 0.2535 -0.1266 C 0 0 0 0 0 0 7.9724 0.4307 -0.0787 O 0 0 0 0 0 0 5.7569 1.3634 -0.0929 C 0 0 0 0 0 0 6.2126 2.6993 -0.0073 C 0 0 0 0 0 0 5.2972 3.7698 0.0250 C 0 0 0 0 0 0 3.9128 3.5202 -0.0330 C 0 0 0 0 0 0 3.4478 2.1915 -0.1122 C 0 0 0 0 0 0 4.3624 1.1202 -0.1445 C 0 0 0 0 0 0 3.0295 4.5669 0.0133 O 0 0 0 0 0 0 2.3523 4.8630 -1.1427 C 0 0 0 0 0 0 0.9649 4.6090 -1.2446 C 0 0 0 0 0 0 0.3211 4.9358 -2.4535 C 0 0 0 0 0 0 1.0781 5.4999 -3.4927 C 0 0 0 0 0 0 2.4506 5.7166 -3.2832 C 0 0 0 0 0 0 3.0808 5.4116 -2.1346 N 0 0 0 0 0 0 0.2782 4.0729 -0.2195 N 0 0 0 0 0 0 7.6761 -2.0815 -1.1225 H 0 0 0 0 0 0 7.6235 -2.1845 0.6454 H 0 0 0 0 0 0 6.4007 -3.0100 -0.3268 H 0 0 0 0 0 0 7.2723 2.9099 0.0323 H 0 0 0 0 0 0 5.6552 4.7873 0.0854 H 0 0 0 0 0 0 2.3857 1.9949 -0.1523 H 0 0 0 0 0 0 3.9777 0.1127 -0.2096 H 0 0 0 0 0 0 -0.7360 4.7584 -2.5865 H 0 0 0 0 0 0 0.6183 5.7620 -4.4333 H 0 0 0 0 0 0 3.0602 6.1503 -4.0622 H 0 0 0 0 0 0 0.7335 4.0453 0.6844 H 0 0 0 0 0 0 -0.7285 4.1450 -0.1913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00153455 > -7.98896 > 0.000163536 > 1 > ZINC00153455-239 $$$$ ZINC00153455 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.7269 -1.9107 -0.3740 C 0 0 0 0 0 0 6.6625 -0.9747 -0.3322 O 0 0 0 0 0 0 6.9399 0.3264 -0.1437 C 0 0 0 0 0 0 8.0812 0.7719 -0.0257 O 0 0 0 0 0 0 5.7184 1.1859 -0.1034 C 0 0 0 0 0 0 5.8582 2.5695 0.1519 C 0 0 0 0 0 0 4.7286 3.4085 0.2063 C 0 0 0 0 0 0 3.4428 2.8733 -0.0062 C 0 0 0 0 0 0 3.2894 1.4944 -0.2503 C 0 0 0 0 0 0 4.4202 0.6556 -0.3005 C 0 0 0 0 0 0 2.3438 3.6932 0.0130 O 0 0 0 0 0 0 1.9647 4.3539 -1.1372 C 0 0 0 0 0 0 0.8495 5.2257 -1.1454 C 0 0 0 0 0 0 0.4999 5.8806 -2.3485 C 0 0 0 0 0 0 1.2686 5.6505 -3.5095 C 0 0 0 0 0 0 2.3703 4.7715 -3.4467 C 0 0 0 0 0 0 0.1390 5.4228 -0.0222 N 0 0 0 0 0 0 8.4135 -1.6836 -1.1907 H 0 0 0 0 0 0 8.2870 -1.9046 0.5622 H 0 0 0 0 0 0 7.3340 -2.9154 -0.5286 H 0 0 0 0 0 0 6.8410 2.9898 0.3231 H 0 0 0 0 0 0 4.8574 4.4604 0.4214 H 0 0 0 0 0 0 2.3049 1.0697 -0.3902 H 0 0 0 0 0 0 4.2788 -0.4013 -0.4818 H 0 0 0 0 0 0 -0.3469 6.5528 -2.3863 H 0 0 0 0 0 0 1.0104 6.1470 -4.4369 H 0 0 0 0 0 0 3.0111 4.5410 -4.2899 H 0 0 0 0 0 0 0.3925 4.9577 0.8434 H 0 0 0 0 0 0 -0.6628 6.0379 0.0396 H 0 0 0 0 0 0 2.6719 4.1642 -2.2771 N 0 3 0 0 0 0 3.4708 3.5276 -2.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 30 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00153455 > 41.1919 > 4.52863e-05 > 1 > ZINC00153455-240 $$$$ ZINC00154947 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6430 3.1616 0.1935 C 0 0 0 0 0 0 2.3659 3.8427 -0.0067 N 0 0 0 0 0 0 2.4800 5.2848 -0.2128 C 0 0 0 0 0 0 1.1734 3.1913 -0.0006 C 0 0 0 0 0 0 1.1139 1.7811 -0.1064 C 0 0 0 0 0 0 -0.1220 1.1045 -0.1008 C 0 0 0 0 0 0 -1.3320 1.8222 0.0120 C 0 0 0 0 0 0 -1.2807 3.2274 0.1184 C 0 0 0 0 0 0 -0.0446 3.9032 0.1117 C 0 0 0 0 0 0 -2.6239 1.1336 0.0199 C 0 0 0 0 0 0 -3.8362 1.7049 0.1197 N 0 0 0 0 0 0 -4.6990 0.6277 0.0782 C 0 0 0 0 0 0 -6.1067 0.5281 0.1362 C 0 0 0 0 0 0 -6.7297 -0.7381 0.0692 C 0 0 0 0 0 0 -5.9571 -1.9146 -0.0562 C 0 0 0 0 0 0 -4.5510 -1.8340 -0.1156 C 0 0 0 0 0 0 -3.9555 -0.5651 -0.0470 C 0 0 0 0 0 0 -2.6165 -0.2350 -0.0843 O 0 0 0 0 0 0 -8.0625 -0.8306 0.1243 N 0 0 0 0 0 0 3.9412 2.6357 -0.7144 H 0 0 0 0 0 0 4.4412 3.8565 0.4573 H 0 0 0 0 0 0 3.5726 2.4361 1.0052 H 0 0 0 0 0 0 1.8250 5.6140 -1.0207 H 0 0 0 0 0 0 2.2046 5.8227 0.6952 H 0 0 0 0 0 0 3.4936 5.5812 -0.4851 H 0 0 0 0 0 0 2.0135 1.1936 -0.2046 H 0 0 0 0 0 0 -0.1332 0.0280 -0.1862 H 0 0 0 0 0 0 -2.1971 3.7928 0.2080 H 0 0 0 0 0 0 -0.0539 4.9781 0.2053 H 0 0 0 0 0 0 -6.6796 1.4360 0.2319 H 0 0 0 0 0 0 -6.4336 -2.8839 -0.1076 H 0 0 0 0 0 0 -3.9420 -2.7188 -0.2112 H 0 0 0 0 0 0 -8.6571 -0.0190 0.2138 H 0 0 0 0 0 0 -8.5375 -1.7212 0.0790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00154947 > -0.444824 > 9.11109e-05 > 1 > ZINC00154947-241 $$$$ ZINC00155226 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4893 2.7242 -1.3947 C 0 0 0 0 0 0 0.4000 1.5569 -1.1450 C 0 0 0 0 0 0 0.2049 0.2069 -1.1931 C 0 0 0 0 0 0 1.4743 -0.3301 -0.8412 C 0 0 0 0 0 0 2.3629 0.6261 -0.6005 N 0 0 0 0 0 0 1.6825 1.8337 -0.7929 O 0 0 0 0 0 0 1.7061 -1.8132 -0.7712 C 0 0 0 0 0 0 0.8012 -2.6128 -1.0171 O 0 0 0 0 0 0 2.9659 -2.1248 -0.4230 N 0 0 0 0 0 0 3.5994 -3.3857 -0.2433 C 0 0 0 0 0 0 2.9414 -4.6278 -0.4193 C 0 0 0 0 0 0 3.6410 -5.8321 -0.2216 C 0 0 0 0 0 0 4.9935 -5.7943 0.1507 C 0 0 0 0 0 0 5.6900 -4.5666 0.3374 C 0 0 0 0 0 0 4.9626 -3.3717 0.1321 C 0 0 0 0 0 0 7.0430 -4.8761 0.7113 C 0 0 0 0 0 0 7.1444 -6.2428 0.7449 C 0 0 0 0 0 0 5.9153 -6.7877 0.4087 N 0 0 0 0 0 0 5.7372 -7.7803 0.3638 H 0 0 0 0 0 0 -0.5653 3.3463 -0.5031 H 0 0 0 0 0 0 -0.0968 3.3393 -2.2043 H 0 0 0 0 0 0 -1.4925 2.3995 -1.6697 H 0 0 0 0 0 0 -0.6954 -0.3359 -1.4388 H 0 0 0 0 0 0 3.5250 -1.2960 -0.2725 H 0 0 0 0 0 0 1.9019 -4.6888 -0.7053 H 0 0 0 0 0 0 3.1350 -6.7753 -0.3570 H 0 0 0 0 0 0 5.4818 -2.4361 0.2712 H 0 0 0 0 0 0 7.8225 -4.1588 0.9230 H 0 0 0 0 0 0 7.9954 -6.8679 0.9819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00155226 > 8.21962 > 7.27385e-05 > 1 > ZINC00155226-242 $$$$ ZINC00156050 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.2383 2.4311 -7.6510 C 0 0 0 0 0 0 1.2958 1.8998 -6.8709 C 0 0 0 0 0 0 1.1370 1.6936 -5.4812 C 0 0 0 0 0 0 -0.1025 2.0329 -4.9032 C 0 0 0 0 0 0 -1.1393 2.5556 -5.6768 C 0 0 0 0 0 0 -0.9999 2.7672 -7.0575 C 0 0 0 0 0 0 -2.1914 2.7868 -4.8857 N 0 0 0 0 0 0 -3.0728 3.1663 -5.2102 H 0 0 0 0 0 0 -1.8693 2.4221 -3.5871 C 0 0 0 0 0 0 -0.5566 1.9435 -3.5634 N 0 0 0 0 0 0 0.0885 1.5042 -2.4516 C 0 0 0 0 0 0 1.2472 1.0840 -2.4860 O 0 0 0 0 0 0 -0.7113 1.5678 -1.2100 C 0 0 0 0 0 0 -2.0025 2.0180 -1.2157 C 0 0 0 0 0 0 -2.6086 2.4751 -2.4643 C 0 0 0 0 0 0 -3.9485 2.9721 -2.4895 C 0 0 0 0 0 0 -5.0314 3.3785 -2.5394 N 0 0 0 0 0 0 -2.8303 2.0698 0.0697 C 0 0 0 0 0 0 -2.2302 1.2712 1.2348 C 0 0 0 0 0 0 -0.7314 1.5370 1.3536 C 0 0 0 0 0 0 -0.0128 1.1037 0.0694 C 0 0 0 0 0 0 0.3800 2.5811 -8.7115 H 0 0 0 0 0 0 2.2354 1.6488 -7.3424 H 0 0 0 0 0 0 1.9456 1.2883 -4.8900 H 0 0 0 0 0 0 -1.8073 3.1722 -7.6494 H 0 0 0 0 0 0 -2.9225 3.1171 0.3617 H 0 0 0 0 0 0 -3.8430 1.7121 -0.1227 H 0 0 0 0 0 0 -2.7376 1.5300 2.1652 H 0 0 0 0 0 0 -2.3993 0.2047 1.0781 H 0 0 0 0 0 0 -0.3161 1.0061 2.2113 H 0 0 0 0 0 0 -0.5605 2.5994 1.5350 H 0 0 0 0 0 0 0.0605 0.0159 0.0330 H 0 0 0 0 0 0 1.0115 1.4801 0.0919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00156050 > 91.8974 > 0.000187844 > 1 > ZINC00156050-243 $$$$ ZINC00156212 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.5282 -1.2494 0.6024 C 0 0 0 0 0 0 -2.3961 -0.2360 0.6967 C 0 0 0 0 0 0 -2.6002 0.8461 1.2392 O 0 0 0 0 0 0 -1.2198 -0.6220 0.1766 N 0 0 0 0 0 0 0.0059 0.0922 0.1202 C 0 0 0 0 0 0 0.0696 1.5108 0.0911 C 0 0 0 0 0 0 1.3076 2.1851 -0.0143 C 0 0 0 0 0 0 2.5118 1.4582 -0.1060 C 0 0 0 0 0 0 2.4387 0.0554 -0.0854 C 0 0 0 0 0 0 1.2195 -0.6288 0.0287 C 0 0 0 0 0 0 1.5144 -2.0697 0.0285 C 0 0 0 0 0 0 0.6828 -3.2037 0.1443 C 0 0 0 0 0 0 1.2730 -4.4872 0.1112 C 0 0 0 0 0 0 2.6723 -4.6372 -0.0307 C 0 0 0 0 0 0 3.5039 -3.5020 -0.1361 C 0 0 0 0 0 0 2.9002 -2.2326 -0.1012 C 0 0 0 0 0 0 3.5495 -0.9105 -0.1772 C 0 0 0 0 0 0 4.7502 -0.6681 -0.2936 O 0 0 0 0 0 0 -3.2829 -2.1512 1.1632 H 0 0 0 0 0 0 -4.4457 -0.8311 1.0179 H 0 0 0 0 0 0 -3.7187 -1.5177 -0.4366 H 0 0 0 0 0 0 -1.1822 -1.5642 -0.1735 H 0 0 0 0 0 0 -0.8301 2.1069 0.1386 H 0 0 0 0 0 0 1.3278 3.2654 -0.0314 H 0 0 0 0 0 0 3.4656 1.9600 -0.1924 H 0 0 0 0 0 0 -0.3844 -3.1174 0.2679 H 0 0 0 0 0 0 0.6501 -5.3658 0.1998 H 0 0 0 0 0 0 3.1085 -5.6260 -0.0523 H 0 0 0 0 0 0 4.5760 -3.5985 -0.2372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC00156212 > 28.4763 > 0.000112157 > 1 > ZINC00156212-244 $$$$ ZINC00156590 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4939 6.2615 -2.2043 C 0 0 0 0 0 0 -0.6315 5.9300 -1.2042 C 0 0 1 0 0 0 -1.0837 6.8743 -0.8908 H 0 0 0 0 0 0 -1.7640 5.1430 -1.9054 C 0 0 0 0 0 0 -2.8210 4.6080 -0.9357 C 0 0 0 0 0 0 -3.9596 5.0628 -0.9414 O 0 0 0 0 0 0 -2.4761 3.6066 -0.1192 N 0 0 0 0 0 0 -1.1863 3.0301 -0.0290 C 0 0 0 0 0 0 -1.0920 1.6270 0.0735 C 0 0 0 0 0 0 0.1672 1.0048 0.1621 C 0 0 0 0 0 0 1.3392 1.7831 0.1573 C 0 0 0 0 0 0 1.2523 3.1856 0.0803 C 0 0 0 0 0 0 -0.0077 3.8237 0.0042 C 0 0 0 0 0 0 -0.0752 5.2542 -0.0070 N 0 0 0 0 0 0 0.3872 6.0127 1.0282 C 0 0 0 0 0 0 0.6079 7.2197 0.9152 O 0 0 0 0 0 0 0.7252 5.3722 2.3223 C 0 0 0 0 0 0 1.8649 5.4565 3.0802 C 0 0 0 0 0 0 1.7760 4.7372 4.3095 C 0 0 0 0 0 0 0.5549 4.1405 4.4891 C 0 0 0 0 0 0 -0.5200 4.4672 3.1553 S 0 0 0 0 0 0 0.1032 6.7919 -3.0732 H 0 0 0 0 0 0 1.2529 6.9004 -1.7510 H 0 0 0 0 0 0 0.9899 5.3579 -2.5600 H 0 0 0 0 0 0 -1.3584 4.3051 -2.4738 H 0 0 0 0 0 0 -2.2579 5.7844 -2.6362 H 0 0 0 0 0 0 -3.2256 3.1857 0.4071 H 0 0 0 0 0 0 -1.9835 1.0164 0.0685 H 0 0 0 0 0 0 0.2341 -0.0716 0.2295 H 0 0 0 0 0 0 2.3061 1.3049 0.2229 H 0 0 0 0 0 0 2.1594 3.7730 0.0948 H 0 0 0 0 0 0 2.7477 6.0071 2.7891 H 0 0 0 0 0 0 2.5961 4.6946 5.0123 H 0 0 0 0 0 0 0.2125 3.5479 5.3258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC00156590 > 2_S_14_4_1_3 > 40.2097 > 0.000102439 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC00156590-245 $$$$ ZINC00156593 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.7035 6.2608 -2.1710 C 0 0 0 0 0 0 0.4502 5.9533 -1.1958 C 0 0 2 0 0 0 0.8826 6.9075 -0.8842 H 0 0 0 0 0 0 1.5897 5.2028 -1.9252 C 0 0 0 0 0 0 2.6802 4.6903 -0.9807 C 0 0 0 0 0 0 3.8055 5.1764 -1.0053 O 0 0 0 0 0 0 2.3791 3.6740 -0.1653 N 0 0 0 0 0 0 1.1077 3.0615 -0.0540 C 0 0 0 0 0 0 1.0540 1.6557 0.0396 C 0 0 0 0 0 0 -0.1856 0.9984 0.1482 C 0 0 0 0 0 0 -1.3784 1.7441 0.1725 C 0 0 0 0 0 0 -1.3316 3.1489 0.1045 C 0 0 0 0 0 0 -0.0914 3.8221 0.0084 C 0 0 0 0 0 0 -0.0633 5.2539 0.0069 N 0 0 0 0 0 0 -0.5256 5.9920 1.0567 C 0 0 0 0 0 0 -0.7816 7.1932 0.9574 O 0 0 0 0 0 0 -0.8201 5.3333 2.3523 C 0 0 0 0 0 0 -1.9464 5.3807 3.1332 C 0 0 0 0 0 0 -1.8133 4.6554 4.3549 C 0 0 0 0 0 0 -0.5730 4.0914 4.5059 C 0 0 0 0 0 0 0.4658 4.4571 3.1536 S 0 0 0 0 0 0 -1.1815 5.3463 -2.5238 H 0 0 0 0 0 0 -1.4706 6.8753 -1.6980 H 0 0 0 0 0 0 -0.3449 6.8078 -3.0433 H 0 0 0 0 0 0 2.0512 5.8628 -2.6607 H 0 0 0 0 0 0 1.1961 4.3581 -2.4920 H 0 0 0 0 0 0 3.1502 3.2702 0.3430 H 0 0 0 0 0 0 1.9616 1.0700 0.0123 H 0 0 0 0 0 0 -0.2217 -0.0799 0.2087 H 0 0 0 0 0 0 -2.3304 1.2390 0.2535 H 0 0 0 0 0 0 -2.2540 3.7110 0.1413 H 0 0 0 0 0 0 -2.8496 5.9089 2.8638 H 0 0 0 0 0 0 -2.6178 4.5853 5.0735 H 0 0 0 0 0 0 -0.1978 3.5026 5.3311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC00156593 > 2_R_14_4_1_3 > 40.2097 > 9.2609e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC00156593-246 $$$$ ZINC00156786 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.1070 0.8126 -0.0772 C 0 0 0 0 0 0 8.5924 0.7975 -0.0685 C 0 0 0 0 0 0 7.8720 2.0084 -0.0778 C 0 0 0 0 0 0 6.4633 1.9938 -0.0667 C 0 0 0 0 0 0 5.7546 0.7692 -0.0448 C 0 0 0 0 0 0 6.4878 -0.4410 -0.0335 C 0 0 0 0 0 0 7.8965 -0.4275 -0.0445 C 0 0 0 0 0 0 4.3306 0.7550 -0.0337 N 0 0 0 0 0 0 3.6074 -0.4187 -0.0121 N 0 0 0 0 0 0 2.3637 0.0478 -0.0088 C 0 0 0 0 0 0 1.1772 -0.7025 0.0108 C 0 0 0 0 0 0 -0.0560 -0.0069 0.0108 C 0 0 0 0 0 0 -0.0697 1.4156 -0.0089 C 0 0 0 0 0 0 1.1439 2.1434 -0.0281 C 0 0 0 0 0 0 2.3491 1.4216 -0.0275 C 0 0 0 0 0 0 3.5840 1.9140 -0.0439 N 0 0 0 0 0 0 -1.2343 2.0815 -0.0095 N 0 0 0 0 0 0 -1.3526 -0.7976 0.0326 C 0 0 0 0 0 0 10.4889 0.8300 0.9438 H 0 0 0 0 0 0 10.5030 -0.0718 -0.5773 H 0 0 0 0 0 0 10.4852 1.6912 -0.6007 H 0 0 0 0 0 0 8.3941 2.9544 -0.0929 H 0 0 0 0 0 0 5.9282 2.9321 -0.0747 H 0 0 0 0 0 0 5.9717 -1.3897 -0.0156 H 0 0 0 0 0 0 8.4376 -1.3628 -0.0339 H 0 0 0 0 0 0 1.2171 -1.7811 0.0255 H 0 0 0 0 0 0 1.1601 3.2225 -0.0426 H 0 0 0 0 0 0 -2.1189 1.5963 -0.0260 H 0 0 0 0 0 0 -1.2714 3.0898 -0.0527 H 0 0 0 0 0 0 -1.9456 -0.5754 -0.8548 H 0 0 0 0 0 0 -1.1655 -1.8713 0.0531 H 0 0 0 0 0 0 -1.9371 -0.5404 0.9162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00156786 > 12.8167 > 0.000213317 > 1 > ZINC00156786-247 $$$$ ZINC00157140 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.7746 -0.5611 0.1431 C 0 0 0 0 0 0 -4.8061 0.8366 -0.1011 O 0 0 0 0 0 0 -3.6152 1.5328 -0.0560 C 0 0 0 0 0 0 -2.3422 0.9076 -0.0884 C 0 0 0 0 0 0 -1.1614 1.6778 -0.0733 C 0 0 0 0 0 0 -1.2376 3.0820 -0.0323 C 0 0 0 0 0 0 -2.4930 3.7146 -0.0004 C 0 0 0 0 0 0 -3.6767 2.9461 -0.0061 C 0 0 0 0 0 0 -4.9788 3.6358 0.0419 C 0 0 0 0 0 0 -5.3134 4.4821 -0.9527 C 0 0 0 0 0 0 -6.5665 5.2232 -0.9545 C 0 0 0 0 0 0 -6.9311 6.0925 -2.0021 C 0 0 0 0 0 0 -8.1617 6.7760 -1.9461 C 0 0 0 0 0 0 -9.0219 6.5883 -0.8460 C 0 0 0 0 0 0 -8.6516 5.7176 0.1986 C 0 0 0 0 0 0 -7.4217 5.0317 0.1474 C 0 0 0 0 0 0 -7.0728 4.1906 1.1800 O 0 0 0 0 0 0 -5.8908 3.4904 1.2211 C 0 0 0 0 0 0 -5.6081 2.7985 2.1985 O 0 0 0 0 0 0 0.0365 1.0768 -0.1039 N 0 0 0 0 0 0 -4.2698 -0.7921 1.0823 H 0 0 0 0 0 0 -5.7958 -0.9347 0.2180 H 0 0 0 0 0 0 -4.2872 -1.0962 -0.6726 H 0 0 0 0 0 0 -2.2574 -0.1663 -0.1366 H 0 0 0 0 0 0 -0.3407 3.6840 -0.0233 H 0 0 0 0 0 0 -2.5449 4.7925 0.0403 H 0 0 0 0 0 0 -4.6506 4.6187 -1.7942 H 0 0 0 0 0 0 -6.2740 6.2360 -2.8476 H 0 0 0 0 0 0 -8.4464 7.4432 -2.7472 H 0 0 0 0 0 0 -9.9662 7.1116 -0.8020 H 0 0 0 0 0 0 -9.3107 5.5746 1.0426 H 0 0 0 0 0 0 0.1155 0.0782 0.0235 H 0 0 0 0 0 0 0.8809 1.6059 0.0599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00157140 > 22.6337 > 0.000114695 > 1 > ZINC00157140-248 $$$$ ZINC00157586 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5167 4.0746 1.1263 C 0 0 0 0 0 0 -0.7392 3.8613 0.5315 C 0 0 0 0 0 0 -0.9826 2.6764 -0.1858 C 0 0 0 0 0 0 0.0249 1.7015 -0.3213 C 0 0 0 0 0 0 1.3103 1.9207 0.2483 C 0 0 0 0 0 0 1.5323 3.1089 0.9893 C 0 0 0 0 0 0 2.4182 0.9075 0.1066 C 0 0 0 0 0 0 2.1458 -0.2926 0.0437 O 0 0 0 0 0 0 3.6399 1.4466 -0.0253 N 0 0 0 0 0 0 4.8235 0.8295 -0.1484 C 0 0 0 0 0 0 5.0238 -0.3809 -0.0696 O 0 0 0 0 0 0 5.9805 1.7758 -0.2993 C 0 0 0 0 0 0 5.8628 2.9599 -1.0805 C 0 0 0 0 0 0 6.9556 3.8452 -1.2239 C 0 0 0 0 0 0 8.1646 3.5260 -0.5855 C 0 0 0 0 0 0 8.2858 2.3651 0.1560 C 0 0 0 0 0 0 7.2178 1.4658 0.3155 C 0 0 0 0 0 0 9.6729 2.2596 0.6872 C 0 0 0 0 0 0 10.2788 3.6081 0.2307 C 0 0 0 0 0 0 9.3165 4.2585 -0.6179 O 0 0 0 0 0 0 -0.2866 0.5634 -1.0116 O 0 0 0 0 0 0 0.6965 4.9772 1.6935 H 0 0 0 0 0 0 -1.5225 4.5984 0.6346 H 0 0 0 0 0 0 -1.9537 2.5072 -0.6292 H 0 0 0 0 0 0 2.4790 3.2901 1.4770 H 0 0 0 0 0 0 3.6763 2.4484 -0.0364 H 0 0 0 0 0 0 4.9424 3.1940 -1.5953 H 0 0 0 0 0 0 6.8734 4.7441 -1.8176 H 0 0 0 0 0 0 7.3376 0.5577 0.8907 H 0 0 0 0 0 0 9.6795 2.1469 1.7715 H 0 0 0 0 0 0 10.1837 1.4109 0.2317 H 0 0 0 0 0 0 10.4747 4.2509 1.0896 H 0 0 0 0 0 0 11.2213 3.4651 -0.2986 H 0 0 0 0 0 0 0.3467 -0.1337 -0.8640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00157586 > 12.4383 > 7.17191e-05 > 1 > ZINC00157586-249 $$$$ ZINC00157655 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -4.4140 -8.5467 0.9939 C 0 0 0 0 0 0 -3.3730 -9.4914 0.9611 C 0 0 0 0 0 0 -2.0387 -9.0588 0.8594 C 0 0 0 0 0 0 -1.7378 -7.6848 0.7911 C 0 0 0 0 0 0 -2.7805 -6.7181 0.8286 C 0 0 0 0 0 0 -4.1184 -7.1710 0.9290 C 0 0 0 0 0 0 -2.5122 -5.2714 0.7826 C 0 0 0 0 0 0 -3.3977 -4.3219 1.1169 N 0 0 0 0 0 0 -4.3394 -4.4698 1.4486 H 0 0 0 0 0 0 -2.8554 -3.0933 0.9695 N 0 0 0 0 0 0 -1.6341 -3.3958 0.5413 C 0 0 0 0 0 0 -1.3501 -4.7260 0.4088 N 0 0 0 0 0 0 -0.6320 -2.3500 0.2299 C 0 0 0 0 0 0 0.6557 -2.6980 -0.2650 C 0 0 0 0 0 0 1.6256 -1.7152 -0.5684 C 0 0 0 0 0 0 1.2939 -0.3669 -0.3683 C 0 0 0 0 0 0 0.0457 -0.0153 0.1088 C 0 0 0 0 0 0 -0.9335 -0.9758 0.4155 C 0 0 0 0 0 0 -0.0460 1.4676 0.2080 C 0 0 0 0 0 0 1.3972 1.8875 -0.1592 C 0 0 0 0 0 0 2.0970 0.7123 -0.6034 O 0 0 0 0 0 0 -0.4264 -7.3220 0.6883 O 0 0 0 0 0 0 -5.4399 -8.8790 1.0674 H 0 0 0 0 0 0 -3.5944 -10.5478 1.0107 H 0 0 0 0 0 0 -1.2379 -9.7838 0.8312 H 0 0 0 0 0 0 -4.9383 -6.4700 0.9485 H 0 0 0 0 0 0 0.9051 -3.7378 -0.4164 H 0 0 0 0 0 0 2.5998 -1.9918 -0.9437 H 0 0 0 0 0 0 -1.9016 -0.6707 0.7851 H 0 0 0 0 0 0 -0.7730 1.8448 -0.5116 H 0 0 0 0 0 0 -0.3293 1.7863 1.2113 H 0 0 0 0 0 0 1.4079 2.6573 -0.9312 H 0 0 0 0 0 0 1.9134 2.2864 0.7148 H 0 0 0 0 0 0 -0.3687 -6.3759 0.5608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00157655 > 33.9575 > 0.000144584 > 1 > ZINC00157655-250 $$$$ ZINC00158754 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -2.3003 6.1480 0.3969 C 0 0 0 0 0 0 -0.7986 6.2485 0.2192 C 0 0 0 0 0 0 -0.1552 7.5033 0.2026 C 0 0 0 0 0 0 1.2478 7.5760 0.0390 C 0 0 0 0 0 0 2.0296 6.4798 -0.1013 N 0 0 0 0 0 0 1.3778 5.2873 -0.0835 C 0 0 0 0 0 0 -0.0232 5.0803 0.0702 C 0 0 0 0 0 0 -0.2363 3.6381 0.0253 C 0 0 0 0 0 0 1.0507 3.0815 -0.1523 C 0 0 0 0 0 0 2.0107 4.0663 -0.2163 O 0 0 0 0 0 0 1.1869 1.7016 -0.2354 C 0 0 0 0 0 0 2.4109 1.1362 -0.4065 O 0 0 0 0 0 0 0.0946 0.9349 -0.1447 N 0 0 0 0 0 0 3.0678 1.8127 -0.4539 H 0 0 0 0 0 0 -1.0748 1.5531 0.0224 C 0 0 0 0 0 0 -1.3248 2.8664 0.1154 N 0 0 0 0 0 0 1.9582 8.8741 0.0093 C 0 0 0 0 0 0 1.3464 10.0280 -0.5352 C 0 0 0 0 0 0 2.0161 11.2677 -0.5539 C 0 0 0 0 0 0 3.3151 11.3738 -0.0247 C 0 0 0 0 0 0 3.9413 10.2378 0.5194 C 0 0 0 0 0 0 3.2661 9.0014 0.5343 C 0 0 0 0 0 0 -2.7467 5.6345 -0.4553 H 0 0 0 0 0 0 -2.5352 5.5763 1.2953 H 0 0 0 0 0 0 -2.7627 7.1311 0.4854 H 0 0 0 0 0 0 -0.7305 8.4083 0.3282 H 0 0 0 0 0 0 -1.9380 0.9085 0.0923 H 0 0 0 0 0 0 0.3546 9.9637 -0.9571 H 0 0 0 0 0 0 1.5337 12.1366 -0.9777 H 0 0 0 0 0 0 3.8316 12.3229 -0.0390 H 0 0 0 0 0 0 4.9401 10.3116 0.9246 H 0 0 0 0 0 0 3.7569 8.1349 0.9542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00158754 > -87.8569 > 5.5081e-05 > 1 > ZINC00158754-251 $$$$ ZINC00159656 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.1939 8.3933 0.1372 C 0 0 0 0 0 0 -3.6186 7.0541 0.2862 C 0 0 0 0 0 0 -2.6813 5.9975 0.2830 C 0 0 0 0 0 0 -1.3082 6.2901 0.1210 C 0 0 0 0 0 0 -0.9093 7.6201 -0.0125 C 0 0 0 0 0 0 -1.8233 8.6883 -0.0115 C 0 0 0 0 0 0 0.5739 7.7207 -0.1375 C 0 0 0 0 0 0 0.9785 6.2477 0.0215 C 0 0 0 0 0 0 -0.2507 5.4399 0.1000 N 0 0 0 0 0 0 -0.1557 4.0468 0.0906 C 0 0 0 0 0 0 1.0616 3.5311 0.2326 N 0 0 0 0 0 0 1.1703 2.1915 0.2153 C 0 0 0 0 0 0 0.0626 1.3501 0.0476 C 0 0 0 0 0 0 -1.1702 2.0057 -0.0999 C 0 0 0 0 0 0 -1.2695 3.3386 -0.0788 N 0 0 0 0 0 0 -2.3360 1.3690 -0.2722 N 0 0 0 0 0 0 0.2369 -0.0944 0.0339 C 0 0 0 0 0 0 0.3761 -1.2430 0.0227 N 0 0 0 0 0 0 -3.9202 9.1933 0.1425 H 0 0 0 0 0 0 -4.6690 6.8340 0.4066 H 0 0 0 0 0 0 -3.0344 4.9864 0.4086 H 0 0 0 0 0 0 -1.4850 9.7084 -0.1182 H 0 0 0 0 0 0 0.9974 8.3530 0.6431 H 0 0 0 0 0 0 0.8472 8.1158 -1.1162 H 0 0 0 0 0 0 1.5562 6.1060 0.9360 H 0 0 0 0 0 0 1.5995 5.9228 -0.8144 H 0 0 0 0 0 0 2.1662 1.7899 0.3357 H 0 0 0 0 0 0 -2.4017 0.3656 -0.3546 H 0 0 0 0 0 0 -3.1757 1.9071 -0.4205 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 M END > ZINC00159656 > -89.0332 > 0.000160551 > 1 > ZINC00159656-252 $$$$ ZINC00160601 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.5440 0.0686 5.5558 C 0 0 0 0 0 0 -6.1171 0.3378 4.1267 C 0 0 0 0 0 0 -6.6475 1.4388 3.4260 C 0 0 0 0 0 0 -6.2591 1.6851 2.0958 C 0 0 0 0 0 0 -5.3320 0.8309 1.4587 C 0 0 0 0 0 0 -4.8113 -0.2800 2.1587 C 0 0 0 0 0 0 -5.2020 -0.5227 3.4888 C 0 0 0 0 0 0 -4.8963 1.1052 0.0306 C 0 0 0 0 0 0 -3.6494 1.8934 -0.0051 N 0 3 0 0 0 0 -3.7168 3.2499 0.0454 C 0 0 0 0 0 0 -2.5422 4.0329 0.0010 C 0 0 0 0 0 0 -1.2926 3.3853 -0.0930 C 0 0 0 0 0 0 -1.2490 1.9719 -0.1233 C 0 0 0 0 0 0 -2.4619 1.2518 -0.0825 C 0 0 0 0 0 0 0.0323 1.2118 -0.2633 C 0 0 0 0 0 0 0.0306 0.0895 -0.7472 O 0 0 0 0 0 0 1.1309 1.7707 0.2236 N 0 0 0 0 0 0 -7.4209 -0.5795 5.5719 H 0 0 0 0 0 0 -5.7476 -0.4208 6.1176 H 0 0 0 0 0 0 -6.7953 0.9959 6.0718 H 0 0 0 0 0 0 -7.3618 2.0928 3.9081 H 0 0 0 0 0 0 -6.6918 2.5313 1.5803 H 0 0 0 0 0 0 -4.1157 -0.9645 1.6926 H 0 0 0 0 0 0 -4.8039 -1.3776 4.0189 H 0 0 0 0 0 0 -5.6624 1.6580 -0.5151 H 0 0 0 0 0 0 -4.7312 0.1725 -0.5112 H 0 0 0 0 0 0 -4.7061 3.6785 0.1201 H 0 0 0 0 0 0 -2.5958 5.1154 0.0311 H 0 0 0 0 0 0 -0.3852 3.9735 -0.1537 H 0 0 0 0 0 0 -2.4979 0.1717 -0.1164 H 0 0 0 0 0 0 1.9905 1.2456 0.1480 H 0 0 0 0 0 0 1.1202 2.6737 0.6673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M CHG 1 9 1 M END > ZINC00160601 > -8.13249 > 0.000102783 > 1 > ZINC00160601-253 $$$$ ZINC00161724 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 8.5679 7.0363 0.6372 C 0 0 0 0 0 0 7.4074 7.5439 1.2788 O 0 0 0 0 0 0 6.1943 6.9627 0.9826 C 0 0 0 0 0 0 5.0634 7.4741 1.6495 C 0 0 0 0 0 0 3.7815 6.9432 1.4093 C 0 0 0 0 0 0 3.6135 5.8886 0.4868 C 0 0 0 0 0 0 4.7404 5.3644 -0.1776 C 0 0 0 0 0 0 6.0221 5.8970 0.0642 C 0 0 0 0 0 0 2.2861 5.3065 0.2071 C 0 0 0 0 0 0 1.1599 6.0405 0.0133 C 0 0 0 0 0 0 -0.1374 5.3715 -0.2211 C 0 0 0 0 0 0 -1.1590 6.0266 -0.4485 O 0 0 0 0 0 0 -0.1289 3.8962 -0.1824 C 0 0 0 0 0 0 -1.3121 3.1489 -0.3748 C 0 0 0 0 0 0 -1.2715 1.7415 -0.3320 C 0 0 0 0 0 0 -0.0500 1.0812 -0.0973 C 0 0 0 0 0 0 1.1292 1.8278 0.0938 C 0 0 0 0 0 0 1.0953 3.2360 0.0517 C 0 0 0 0 0 0 2.2669 3.9297 0.2413 O 0 0 0 0 0 0 1.1209 7.4252 -0.0337 N 0 0 0 0 0 0 8.7304 5.9853 0.8802 H 0 0 0 0 0 0 8.5078 7.1527 -0.4458 H 0 0 0 0 0 0 9.4405 7.5921 0.9800 H 0 0 0 0 0 0 5.1845 8.2802 2.3583 H 0 0 0 0 0 0 2.9315 7.3405 1.9451 H 0 0 0 0 0 0 4.6222 4.5507 -0.8786 H 0 0 0 0 0 0 6.8571 5.4683 -0.4678 H 0 0 0 0 0 0 -2.2504 3.6555 -0.5542 H 0 0 0 0 0 0 -2.1771 1.1700 -0.4784 H 0 0 0 0 0 0 -0.0168 0.0019 -0.0632 H 0 0 0 0 0 0 2.0656 1.3205 0.2745 H 0 0 0 0 0 0 0.2485 7.8232 -0.3626 H 0 0 0 0 0 0 1.9561 7.9387 -0.2721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00161724 > 20.0681 > 5.60385e-05 > 1 > ZINC00161724-254 $$$$ ZINC00162238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.0031 5.8656 -0.9304 C 0 0 0 0 0 0 7.6934 5.1056 -0.9798 C 0 0 0 0 0 0 6.8372 5.2440 -2.0923 C 0 0 0 0 0 0 5.6195 4.5366 -2.1432 C 0 0 0 0 0 0 5.2508 3.6837 -1.0805 C 0 0 0 0 0 0 6.1099 3.5475 0.0266 C 0 0 0 0 0 0 7.3289 4.2529 0.0827 C 0 0 0 0 0 0 5.7266 2.6912 1.0836 N 0 0 0 0 0 0 6.3427 2.6052 1.8750 H 0 0 0 0 0 0 4.5919 1.9695 1.1376 C 0 0 0 0 0 0 4.3835 1.2669 2.1235 O 0 0 0 0 0 0 3.6789 2.0820 -0.0191 C 0 0 0 0 0 0 3.9999 2.9074 -1.0500 C 0 0 0 0 0 0 3.2042 3.0504 -2.1243 O 0 0 0 0 0 0 2.3826 1.3690 -0.0124 C 0 0 0 0 0 0 1.1714 2.0951 -0.0666 C 0 0 0 0 0 0 -0.0613 1.4141 -0.0774 C 0 0 0 0 0 0 -0.0896 0.0067 -0.0311 C 0 0 0 0 0 0 1.1152 -0.7202 0.0301 C 0 0 0 0 0 0 2.3493 -0.0415 0.0403 C 0 0 0 0 0 0 9.8016 5.2682 -1.3711 H 0 0 0 0 0 0 8.9309 6.8029 -1.4830 H 0 0 0 0 0 0 9.2782 6.1032 0.0976 H 0 0 0 0 0 0 7.1088 5.8923 -2.9131 H 0 0 0 0 0 0 4.9721 4.6511 -3.0002 H 0 0 0 0 0 0 7.9843 4.1433 0.9345 H 0 0 0 0 0 0 2.4611 2.4772 -1.9965 H 0 0 0 0 0 0 1.1842 3.1760 -0.0904 H 0 0 0 0 0 0 -0.9862 1.9715 -0.1146 H 0 0 0 0 0 0 -1.0356 -0.5156 -0.0347 H 0 0 0 0 0 0 1.0941 -1.7995 0.0743 H 0 0 0 0 0 0 3.2698 -0.6055 0.0940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00162238 > 22.85 > 0.000113267 > 1 > ZINC00162238-255 $$$$ ZINC00162238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.0169 5.8053 -0.9209 C 0 0 0 0 0 0 7.7010 5.0576 -0.9864 C 0 0 0 0 0 0 6.8892 5.1527 -2.1327 C 0 0 0 0 0 0 5.6686 4.4535 -2.1894 C 0 0 0 0 0 0 5.2548 3.6549 -1.1000 C 0 0 0 0 0 0 6.0657 3.5487 0.0605 C 0 0 0 0 0 0 7.2843 4.2572 0.0964 C 0 0 0 0 0 0 5.7036 2.7953 1.1175 N 0 0 0 0 0 0 3.3535 1.0015 2.0581 H 0 0 0 0 0 0 4.5406 2.1259 1.0746 C 0 0 0 0 0 0 4.2083 1.3879 2.1688 O 0 0 0 0 0 0 3.6571 2.1574 -0.0284 C 0 0 0 0 0 0 4.0353 2.9447 -1.1374 C 0 0 0 0 0 0 3.2183 3.0034 -2.2371 O 0 0 0 0 0 0 2.3923 1.4016 -0.0236 C 0 0 0 0 0 0 1.1552 2.0748 0.0769 C 0 0 0 0 0 0 -0.0549 1.3549 0.0819 C 0 0 0 0 0 0 -0.0393 -0.0490 -0.0147 C 0 0 0 0 0 0 1.1882 -0.7298 -0.1169 C 0 0 0 0 0 0 2.3965 -0.0069 -0.1216 C 0 0 0 0 0 0 9.8208 5.1885 -1.3233 H 0 0 0 0 0 0 8.9698 6.7284 -1.4995 H 0 0 0 0 0 0 9.2667 6.0675 0.1076 H 0 0 0 0 0 0 7.1973 5.7602 -2.9733 H 0 0 0 0 0 0 5.0474 4.5283 -3.0702 H 0 0 0 0 0 0 7.8966 4.1708 0.9809 H 0 0 0 0 0 0 2.4616 2.4442 -2.1348 H 0 0 0 0 0 0 1.1303 3.1533 0.1561 H 0 0 0 0 0 0 -0.9959 1.8805 0.1618 H 0 0 0 0 0 0 -0.9675 -0.6028 -0.0110 H 0 0 0 0 0 0 1.2031 -1.8077 -0.1941 H 0 0 0 0 0 0 3.3326 -0.5421 -0.2071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 26 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00162238 > -11.1276 > 0.000171117 > 1 > ZINC00162238-256 $$$$ ZINC00162289 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2224 2.1640 -1.3976 C 0 0 0 0 0 0 -1.2866 2.8223 -0.7538 C 0 0 0 0 0 0 -1.0335 3.6371 0.3658 C 0 0 0 0 0 0 0.2817 3.8111 0.8386 C 0 0 0 0 0 0 1.3607 3.1628 0.1779 C 0 0 0 0 0 0 1.0949 2.3275 -0.9277 C 0 0 0 0 0 0 2.7081 3.2774 0.6051 N 0 0 0 0 0 0 3.3650 4.4109 0.8815 C 0 0 0 0 0 0 4.5423 4.3886 1.2254 O 0 0 0 0 0 0 2.6408 5.7457 0.7125 C 0 0 0 0 0 0 1.7501 6.0770 1.9204 C 0 0 2 0 0 0 2.3882 6.1484 2.8030 H 0 0 0 0 0 0 0.5172 4.7861 2.2968 S 0 0 0 0 0 0 1.0363 7.4100 1.7442 C 0 0 0 0 0 0 0.0646 7.5785 0.7326 C 0 0 0 0 0 0 -0.5878 8.8165 0.5739 C 0 0 0 0 0 0 -0.2733 9.8941 1.4239 C 0 0 0 0 0 0 0.6946 9.7312 2.4344 C 0 0 0 0 0 0 1.3460 8.4938 2.5935 C 0 0 0 0 0 0 1.0091 10.7663 3.2637 O 0 0 0 0 0 0 -0.4168 1.5302 -2.2512 H 0 0 0 0 0 0 -2.2990 2.6932 -1.1093 H 0 0 0 0 0 0 -1.8535 4.1243 0.8735 H 0 0 0 0 0 0 1.9019 1.8160 -1.4325 H 0 0 0 0 0 0 3.2652 2.4379 0.6256 H 0 0 0 0 0 0 3.3920 6.5278 0.5968 H 0 0 0 0 0 0 2.0717 5.7448 -0.2168 H 0 0 0 0 0 0 -0.1867 6.7553 0.0793 H 0 0 0 0 0 0 -1.3317 8.9388 -0.1996 H 0 0 0 0 0 0 -0.7810 10.8379 1.2917 H 0 0 0 0 0 0 2.0855 8.3827 3.3733 H 0 0 0 0 0 0 0.5124 11.5514 3.0956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00162289 > 11_S_13_14_10_12 > 0.900909 > 0.000130255 > 1 > 11_S_13_14_10_12 > 11_S_13_14_10_12 > ZINC00162289-257 $$$$ ZINC00162732 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.1290 -3.8285 2.7978 C 0 0 0 0 0 0 -2.3249 -3.6077 1.8878 C 0 0 0 0 0 0 -2.3449 -2.7776 0.8129 C 0 0 0 0 0 0 -3.5921 -2.6825 0.0145 C 0 0 0 0 0 0 -3.6724 -1.9729 -0.9906 O 0 0 0 0 0 0 -4.7457 -3.4825 0.4844 C 0 0 0 0 0 0 -5.9858 -3.4480 -0.1924 C 0 0 0 0 0 0 -7.0698 -4.2172 0.2744 C 0 0 0 0 0 0 -6.9161 -5.0230 1.4196 C 0 0 0 0 0 0 -5.6802 -5.0574 2.0935 C 0 0 0 0 0 0 -4.5927 -4.2896 1.6302 C 0 0 0 0 0 0 -3.4022 -4.3499 2.3115 O 0 0 0 0 0 0 -7.9572 -5.7725 1.8821 O 0 0 0 0 0 0 -1.1312 -2.0475 0.3903 C 0 0 0 0 0 0 0.0152 -2.7555 -0.0327 C 0 0 0 0 0 0 1.1669 -2.0553 -0.4400 C 0 0 0 0 0 0 1.1820 -0.6477 -0.4338 C 0 0 0 0 0 0 0.0375 0.0674 0.0072 C 0 0 0 0 0 0 -1.1164 -0.6357 0.4021 C 0 0 0 0 0 0 0.0257 1.4431 0.0502 O 0 0 0 0 0 0 1.3127 2.0456 -0.0286 C 0 0 0 0 0 0 2.1220 1.3841 -1.1549 C 0 0 0 0 0 0 2.3173 0.0071 -0.8527 O 0 0 0 0 0 0 -0.6245 -2.8870 3.0175 H 0 0 0 0 0 0 -1.4424 -4.2676 3.7454 H 0 0 0 0 0 0 -0.4141 -4.5064 2.3317 H 0 0 0 0 0 0 -6.1066 -2.8303 -1.0716 H 0 0 0 0 0 0 -8.0111 -4.1795 -0.2543 H 0 0 0 0 0 0 -5.5638 -5.6763 2.9712 H 0 0 0 0 0 0 -8.7472 -5.6890 1.3709 H 0 0 0 0 0 0 0.0139 -3.8357 -0.0536 H 0 0 0 0 0 0 2.0408 -2.5972 -0.7700 H 0 0 0 0 0 0 -1.9885 -0.0832 0.7199 H 0 0 0 0 0 0 1.1919 3.1115 -0.2227 H 0 0 0 0 0 0 1.8273 1.9471 0.9283 H 0 0 0 0 0 0 3.0950 1.8647 -1.2572 H 0 0 0 0 0 0 1.6088 1.4847 -2.1124 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 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 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 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 13 30 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00162732 > 29.3429 > 0.000110068 > 1 > ZINC00162732-258 $$$$ ZINC00165044 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0659 -0.1401 -0.2451 C 0 0 0 0 0 0 0.0074 1.3705 -0.1519 C 0 0 0 0 0 0 -1.1908 2.0527 -0.4395 C 0 0 0 0 0 0 -1.2440 3.4568 -0.3457 C 0 0 0 0 0 0 -0.1063 4.1999 0.0417 C 0 0 0 0 0 0 1.0948 3.5054 0.3230 C 0 0 0 0 0 0 1.1494 2.1011 0.2304 C 0 0 0 0 0 0 -0.2018 5.7272 0.1175 C 0 0 1 0 0 0 -0.3022 6.1013 -0.9023 H 0 0 0 0 0 0 -1.3739 6.1639 0.8718 N 0 0 0 0 0 0 -1.3314 6.2321 2.2171 C 0 0 0 0 0 0 -2.5126 6.1425 2.9807 C 0 0 0 0 0 0 -2.4447 6.1972 4.3868 C 0 0 0 0 0 0 -1.2000 6.3448 5.0306 C 0 0 0 0 0 0 -0.0190 6.4425 4.2680 C 0 0 0 0 0 0 -0.0791 6.3862 2.8592 C 0 0 0 0 0 0 1.1640 6.5277 2.0246 C 0 0 0 0 0 0 2.2591 6.8148 2.5061 O 0 0 0 0 0 0 0.9756 6.3697 0.7077 N 0 0 0 0 0 0 -0.1899 -0.5856 0.7165 H 0 0 0 0 0 0 -0.6337 -0.5123 -0.9939 H 0 0 0 0 0 0 1.0656 -0.4746 -0.5238 H 0 0 0 0 0 0 -2.0740 1.5029 -0.7314 H 0 0 0 0 0 0 -2.1694 3.9647 -0.5720 H 0 0 0 0 0 0 1.9887 4.0337 0.6190 H 0 0 0 0 0 0 2.0732 1.5882 0.4573 H 0 0 0 0 0 0 -2.2691 5.9460 0.4605 H 0 0 0 0 0 0 -3.4721 6.0264 2.4989 H 0 0 0 0 0 0 -3.3492 6.1253 4.9726 H 0 0 0 0 0 0 -1.1500 6.3886 6.1093 H 0 0 0 0 0 0 0.9350 6.5670 4.7607 H 0 0 0 0 0 0 1.7765 6.5187 0.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC00165044 > 8_S_19_10_5_9 > -19.9713 > 5.80005e-05 > 1 > 8_S_19_10_5_9 > 8_S_19_10_5_9 > ZINC00165044-259 $$$$ ZINC00165431 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.0023 0.0792 -0.4174 C 0 0 0 0 0 0 -0.0060 1.4075 0.0502 C 0 0 0 0 0 0 1.2115 2.0775 0.2811 C 0 0 0 0 0 0 2.4390 1.4215 0.0423 C 0 0 0 0 0 0 2.4382 0.0867 -0.4187 C 0 0 0 0 0 0 1.2196 -0.5809 -0.6507 C 0 0 0 0 0 0 3.7068 2.1271 0.2979 C 0 0 0 0 0 0 4.7873 1.4952 0.8203 C 0 0 0 0 0 0 6.0380 2.2190 1.0030 C 0 0 0 0 0 0 7.0649 1.7362 1.4853 O 0 0 0 0 0 0 6.0683 3.5983 0.5812 N 0 0 0 0 0 0 4.9559 4.1982 0.0275 C 0 0 0 0 0 0 3.7852 3.4546 -0.1162 N 0 0 0 0 0 0 2.9747 3.8606 -0.5626 H 0 0 0 0 0 0 5.2885 5.4856 -0.2776 C 0 0 0 0 0 0 6.6507 5.5848 0.1348 C 0 0 0 0 0 0 7.1147 4.4555 0.6492 N 0 0 0 0 0 0 7.5641 6.7719 0.0470 C 0 0 0 0 0 0 7.5242 7.6952 -1.1485 C 0 0 0 0 0 0 8.7099 6.7841 -0.9360 C 0 0 0 0 0 0 -0.9364 -0.4348 -0.5936 H 0 0 0 0 0 0 -0.9436 1.9108 0.2372 H 0 0 0 0 0 0 1.1965 3.0899 0.6571 H 0 0 0 0 0 0 3.3679 -0.4292 -0.6093 H 0 0 0 0 0 0 1.2228 -1.6005 -1.0083 H 0 0 0 0 0 0 4.7418 0.4588 1.1180 H 0 0 0 0 0 0 4.6664 6.2451 -0.7251 H 0 0 0 0 0 0 7.7395 7.2170 1.0246 H 0 0 0 0 0 0 6.8441 7.4473 -1.9609 H 0 0 0 0 0 0 7.6665 8.7582 -0.9659 H 0 0 0 0 0 0 9.6444 7.2320 -0.6053 H 0 0 0 0 0 0 8.8121 5.9201 -1.5901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00165431 > 12.7316 > 9.61621e-05 > 1 > ZINC00165431-260 $$$$ ZINC00168854 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.3836 -0.7720 0.0301 C 0 0 0 0 0 0 -0.0800 0.0072 0.0084 C 0 0 0 0 0 0 1.1470 -0.6992 0.0078 C 0 0 0 0 0 0 2.3401 0.0406 -0.0123 C 0 0 0 0 0 0 2.3374 1.4146 -0.0312 C 0 0 0 0 0 0 1.1386 2.1469 -0.0313 C 0 0 0 0 0 0 -0.0812 1.4298 -0.0112 C 0 0 0 0 0 0 -1.2399 2.1059 -0.0108 N 0 0 0 0 0 0 3.5767 1.8960 -0.0482 N 0 0 0 0 0 0 4.3126 0.7307 -0.0384 N 0 0 0 0 0 0 3.5798 -0.4367 -0.0161 N 0 0 0 0 0 0 5.7367 0.7323 -0.0503 C 0 0 0 0 0 0 6.4598 -0.4829 -0.0396 C 0 0 0 0 0 0 7.8689 -0.4838 -0.0514 C 0 0 0 0 0 0 8.5865 0.7371 -0.0742 C 0 0 0 0 0 0 7.8654 1.9464 -0.0848 C 0 0 0 0 0 0 6.4569 1.9485 -0.0731 C 0 0 0 0 0 0 9.9604 0.8305 -0.0870 O 0 0 0 0 0 0 10.7144 -0.3729 -0.0768 C 0 0 0 0 0 0 -1.9776 -0.5392 -0.8540 H 0 0 0 0 0 0 -1.2061 -1.8475 0.0434 H 0 0 0 0 0 0 -1.9628 -0.5148 0.9171 H 0 0 0 0 0 0 1.1771 -1.7782 0.0224 H 0 0 0 0 0 0 1.1642 3.2259 -0.0463 H 0 0 0 0 0 0 -2.1292 1.6292 0.0032 H 0 0 0 0 0 0 -1.2685 3.1153 -0.0244 H 0 0 0 0 0 0 5.9351 -1.4269 -0.0222 H 0 0 0 0 0 0 8.3745 -1.4371 -0.0425 H 0 0 0 0 0 0 8.4010 2.8844 -0.1022 H 0 0 0 0 0 0 5.9330 2.8930 -0.0817 H 0 0 0 0 0 0 10.5050 -0.9822 -0.9571 H 0 0 0 0 0 0 11.7772 -0.1314 -0.0890 H 0 0 0 0 0 0 10.5199 -0.9576 0.8233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00168854 > 13.069 > 0.000120608 > 1 > ZINC00168854-261 $$$$ ZINC00169286 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.2308 -0.7796 -0.1565 C 0 0 0 0 0 0 0.0527 -0.0234 0.0053 C 0 0 0 0 0 0 1.3566 -0.5312 0.2489 C 0 0 0 0 0 0 2.1402 0.5861 0.3076 C 0 0 0 0 0 0 1.3290 1.6879 0.1026 N 0 0 0 0 0 0 0.0409 1.2963 -0.0738 N 0 0 0 0 0 0 1.7056 3.0637 0.0767 C 0 0 0 0 0 0 3.0394 3.4053 -0.2353 C 0 0 0 0 0 0 3.4602 4.7479 -0.2514 C 0 0 0 0 0 0 2.5460 5.7945 0.0394 C 0 0 0 0 0 0 1.2122 5.4529 0.3515 C 0 0 0 0 0 0 0.7913 4.1103 0.3677 C 0 0 0 0 0 0 -0.5113 3.8479 0.6707 O 0 0 0 0 0 0 2.9226 7.1703 0.0138 N 0 0 0 0 0 0 2.1114 8.2721 -0.1916 C 0 0 0 0 0 0 2.8950 9.3893 -0.1330 C 0 0 0 0 0 0 4.1989 8.8816 0.1106 C 0 0 0 0 0 0 4.2107 7.5619 0.1900 N 0 0 0 0 0 0 5.4824 9.6378 0.2723 C 0 0 0 0 0 0 4.7629 5.0102 -0.5544 O 0 0 0 0 0 0 -1.6988 -0.5545 -1.1149 H 0 0 0 0 0 0 -1.0641 -1.8556 -0.1124 H 0 0 0 0 0 0 -1.9392 -0.5196 0.6301 H 0 0 0 0 0 0 1.6696 -1.5581 0.3652 H 0 0 0 0 0 0 3.2016 0.6800 0.4835 H 0 0 0 0 0 0 3.7614 2.6407 -0.4758 H 0 0 0 0 0 0 0.4902 6.2175 0.5922 H 0 0 0 0 0 0 -0.6532 2.9129 0.5096 H 0 0 0 0 0 0 1.0500 8.1781 -0.3675 H 0 0 0 0 0 0 2.5820 10.4162 -0.2495 H 0 0 0 0 0 0 6.1909 9.3776 -0.5141 H 0 0 0 0 0 0 5.3158 10.7138 0.2280 H 0 0 0 0 0 0 5.9503 9.4129 1.2309 H 0 0 0 0 0 0 4.9048 5.9453 -0.3933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00169286 > -8.28953 > 7.49197e-05 > 1 > ZINC00169286-262 $$$$ ZINC00169635 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.8704 4.9697 -0.2519 C 0 0 0 0 0 0 -3.9498 3.4155 -0.1156 S 0 0 0 0 0 0 -2.2582 3.8933 0.0423 C 0 0 0 0 0 0 -1.1602 3.0099 0.2149 C 0 0 0 0 0 0 -0.0657 3.8218 0.2704 C 0 0 0 0 0 0 -0.5247 5.1226 0.1030 N 0 0 0 0 0 0 -1.8781 5.1573 -0.0418 N 0 0 0 0 0 0 0.2326 6.3251 0.0856 C 0 0 0 0 0 0 1.6329 6.2906 -0.1122 C 0 0 0 0 0 0 2.3826 7.4837 -0.1259 C 0 0 0 0 0 0 1.7410 8.7230 0.0573 C 0 0 0 0 0 0 0.3479 8.7690 0.2521 C 0 0 0 0 0 0 -0.4022 7.5767 0.2653 C 0 0 0 0 0 0 -1.1728 1.5248 0.3896 C 0 0 0 0 0 0 -2.0186 0.9432 1.0543 O 0 0 0 0 0 0 -0.2066 0.8562 -0.2308 N 0 0 0 0 0 0 -5.9376 4.7717 -0.3461 H 0 0 0 0 0 0 -4.7047 5.5835 0.6335 H 0 0 0 0 0 0 -4.5390 5.5291 -1.1268 H 0 0 0 0 0 0 0.9741 3.5842 0.4302 H 0 0 0 0 0 0 2.1489 5.3559 -0.2654 H 0 0 0 0 0 0 3.4514 7.4490 -0.2796 H 0 0 0 0 0 0 2.3157 9.6382 0.0463 H 0 0 0 0 0 0 -0.1486 9.7183 0.3917 H 0 0 0 0 0 0 -1.4707 7.6283 0.4181 H 0 0 0 0 0 0 -0.2143 -0.1472 -0.1370 H 0 0 0 0 0 0 0.4475 1.3260 -0.8317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00169635 > -15.6204 > 0.000109189 > 1 > ZINC00169635-263 $$$$ ZINC00170839 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.3091 10.2755 0.8733 C 0 0 0 0 0 0 2.4363 9.2536 0.9629 C 0 0 0 0 0 0 3.5512 9.6366 1.3059 O 0 0 0 0 0 0 2.0968 7.9931 0.6416 N 0 0 0 0 0 0 2.8644 6.8867 0.6550 C 0 0 0 0 0 0 4.0304 6.8216 1.0426 O 0 0 0 0 0 0 2.1555 5.6385 0.2154 C 0 0 0 0 0 0 1.1743 5.5482 -0.8060 C 0 0 0 0 0 0 0.7482 4.3056 -0.9515 N 0 0 0 0 0 0 1.4862 3.5614 -0.0864 N 0 0 0 0 0 0 2.3586 4.3580 0.6519 C 0 0 0 0 0 0 3.1882 3.8176 1.6284 N 0 0 0 0 0 0 1.2830 2.1590 -0.0369 C 0 0 0 0 0 0 -0.0292 1.6369 -0.0207 C 0 0 0 0 0 0 -0.2401 0.2447 0.0261 C 0 0 0 0 0 0 0.8603 -0.6341 0.0491 C 0 0 0 0 0 0 2.1714 -0.1206 0.0191 C 0 0 0 0 0 0 2.3823 1.2717 -0.0271 C 0 0 0 0 0 0 0.4913 10.0089 1.5428 H 0 0 0 0 0 0 1.6717 11.2627 1.1628 H 0 0 0 0 0 0 0.9285 10.3430 -0.1458 H 0 0 0 0 0 0 1.1408 7.8553 0.3737 H 0 0 0 0 0 0 0.7526 6.3262 -1.4255 H 0 0 0 0 0 0 3.2002 2.8376 1.8702 H 0 0 0 0 0 0 3.8842 4.3832 2.0987 H 0 0 0 0 0 0 -0.8742 2.3098 -0.0445 H 0 0 0 0 0 0 -1.2466 -0.1476 0.0402 H 0 0 0 0 0 0 0.6983 -1.7021 0.0815 H 0 0 0 0 0 0 3.0158 -0.7947 0.0244 H 0 0 0 0 0 0 3.3903 1.6583 -0.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00170839 > 11.8458 > 8.62925e-05 > 1 > ZINC00170839-264 $$$$ ZINC00172586 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.1151 -1.7584 0.0732 C 0 0 0 0 0 0 1.3813 -0.4606 0.0821 C 0 0 0 0 0 0 0.0559 -0.1583 0.0094 C 0 0 0 0 0 0 -0.0585 1.2559 0.0382 C 0 0 0 0 0 0 1.1408 1.8138 0.1449 N 0 0 0 0 0 0 2.0026 0.7684 0.1664 N 0 0 0 0 0 0 3.0010 0.9121 0.2319 H 0 0 0 0 0 0 -1.2872 2.1101 -0.0383 C 0 0 0 0 0 0 -1.2729 -1.3091 -0.1336 S 0 0 0 0 0 0 -1.5937 -1.3094 -1.8859 C 0 0 0 0 0 0 -0.8160 -0.5709 -2.6610 N 0 0 0 0 0 0 -1.0942 -0.5899 -3.9690 C 0 0 0 0 0 0 -2.1460 -1.3541 -4.4911 C 0 0 0 0 0 0 -2.9059 -2.1074 -3.5792 C 0 0 0 0 0 0 -2.6115 -2.0665 -2.2679 N 0 0 0 0 0 0 -4.0504 -2.9673 -3.9702 C 0 0 0 0 0 0 -5.0542 -3.3362 -3.0457 C 0 0 0 0 0 0 -6.1293 -4.1471 -3.4578 C 0 0 0 0 0 0 -6.1721 -4.5740 -4.7934 C 0 0 0 0 0 0 -5.2313 -4.2401 -5.6948 N 0 0 0 0 0 0 -4.2060 -3.4625 -5.2844 C 0 0 0 0 0 0 2.2684 -2.1028 -0.9494 H 0 0 0 0 0 0 3.0881 -1.6686 0.5555 H 0 0 0 0 0 0 1.5470 -2.5236 0.6026 H 0 0 0 0 0 0 -2.0614 1.7362 0.6309 H 0 0 0 0 0 0 -1.0746 3.1424 0.2394 H 0 0 0 0 0 0 -1.6910 2.1103 -1.0503 H 0 0 0 0 0 0 -0.4708 0.0143 -4.6113 H 0 0 0 0 0 0 -2.3496 -1.3391 -5.5510 H 0 0 0 0 0 0 -5.0065 -2.9970 -2.0210 H 0 0 0 0 0 0 -6.9033 -4.4365 -2.7624 H 0 0 0 0 0 0 -6.9804 -5.1973 -5.1467 H 0 0 0 0 0 0 -3.4772 -3.2343 -6.0474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC00172586 > -117.226 > 0.000105256 > 1 > ZINC00172586-265 $$$$ ZINC00173553 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.2643 4.1626 -1.0940 C 0 0 0 0 0 0 5.0959 3.9579 -0.3348 C 0 0 0 0 0 0 4.4266 2.7201 -0.3909 C 0 0 0 0 0 0 4.9236 1.6805 -1.2095 C 0 0 0 0 0 0 6.0972 1.8907 -1.9688 C 0 0 0 0 0 0 6.7651 3.1293 -1.9095 C 0 0 0 0 0 0 4.2332 0.4319 -1.2764 N 0 0 0 0 0 0 4.7771 -0.6369 -0.6170 C 0 0 0 0 0 0 5.8840 -0.6021 -0.0751 O 0 0 0 0 0 0 3.9672 -1.8497 -0.5858 C 0 0 0 0 0 0 2.7594 -1.9191 -1.1737 C 0 0 0 0 0 0 2.2233 -0.7734 -1.8946 C 0 0 0 0 0 0 2.9688 0.3578 -1.9405 C 0 0 0 0 0 0 2.5007 1.5833 -2.7425 C 0 0 0 0 0 0 1.2716 2.2592 -2.1144 C 0 0 0 0 0 0 -0.0508 1.5629 -2.4719 C 0 0 0 0 0 0 -0.1688 0.1166 -1.9642 C 0 0 0 0 0 0 0.8601 -0.8496 -2.5787 C 0 0 0 0 0 0 2.0600 -3.0614 -1.0949 O 0 0 0 0 0 0 6.7788 5.1116 -1.0484 H 0 0 0 0 0 0 4.7137 4.7503 0.2923 H 0 0 0 0 0 0 3.5307 2.5690 0.1937 H 0 0 0 0 0 0 6.4889 1.1011 -2.5940 H 0 0 0 0 0 0 7.6639 3.2854 -2.4882 H 0 0 0 0 0 0 4.3699 -2.6990 -0.0555 H 0 0 0 0 0 0 3.2773 2.3321 -2.8841 H 0 0 0 0 0 0 2.2729 1.2693 -3.7615 H 0 0 0 0 0 0 1.2197 3.2871 -2.4756 H 0 0 0 0 0 0 1.3858 2.3297 -1.0321 H 0 0 0 0 0 0 -0.1931 1.5820 -3.5533 H 0 0 0 0 0 0 -0.8738 2.1458 -2.0563 H 0 0 0 0 0 0 -0.1075 0.0879 -0.8754 H 0 0 0 0 0 0 -1.1676 -0.2441 -2.2133 H 0 0 0 0 0 0 0.4625 -1.8611 -2.5057 H 0 0 0 0 0 0 0.9721 -0.6701 -3.6481 H 0 0 0 0 0 0 2.5633 -3.6853 -0.5954 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00173553 > 55.4882 > 8.87257e-05 > 1 > ZINC00173553-266 $$$$ ZINC00174901 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.4704 -2.6292 0.1166 C 0 0 0 0 0 0 -2.0031 -2.9463 0.0682 C 0 0 0 0 0 0 -0.8978 -2.0445 0.0345 C 0 0 0 0 0 0 0.1679 -2.9014 -0.0005 C 0 0 0 0 0 0 -0.2723 -4.2139 0.0055 N 0 0 0 0 0 0 -1.6273 -4.2179 0.0582 N 0 0 0 0 0 0 0.4505 -5.4387 -0.0159 C 0 0 0 0 0 0 1.7173 -5.5302 -0.6372 C 0 0 0 0 0 0 2.4196 -6.7515 -0.6548 C 0 0 0 0 0 0 1.8609 -7.8960 -0.0552 C 0 0 0 0 0 0 0.5971 -7.8185 0.5597 C 0 0 0 0 0 0 -0.1045 -6.5969 0.5771 C 0 0 0 0 0 0 1.4827 -2.5408 -0.0194 O 0 0 0 0 0 0 -0.9218 -0.5796 0.0422 C 0 0 0 0 0 0 0.1699 0.0955 0.0145 N 0 0 0 0 0 0 0.0789 1.4448 0.0238 N 0 0 0 0 0 0 1.1473 2.2543 -0.0031 C 0 0 0 0 0 0 2.3052 1.8446 -0.0386 O 0 0 0 0 0 0 0.8696 3.7505 0.0125 C 0 0 0 0 0 0 -3.7708 -2.0361 -0.7468 H 0 0 0 0 0 0 -4.0763 -3.5362 0.1181 H 0 0 0 0 0 0 -3.7192 -2.0670 1.0163 H 0 0 0 0 0 0 2.1589 -4.6670 -1.1118 H 0 0 0 0 0 0 3.3876 -6.8081 -1.1312 H 0 0 0 0 0 0 2.3999 -8.8323 -0.0693 H 0 0 0 0 0 0 0.1633 -8.6951 1.0182 H 0 0 0 0 0 0 -1.0741 -6.5483 1.0512 H 0 0 0 0 0 0 1.5106 -1.5910 0.0029 H 0 0 0 0 0 0 -1.8913 -0.0801 0.0722 H 0 0 0 0 0 0 -0.8507 1.8344 0.0526 H 0 0 0 0 0 0 0.3321 4.0311 0.9179 H 0 0 0 0 0 0 1.8065 4.3080 -0.0130 H 0 0 0 0 0 0 0.2787 4.0396 -0.8563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00174901 > 1.62603 > 0.000143796 > 1 > ZINC00174901-267 $$$$ ZINC00175040 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.5805 7.8624 -4.7641 C 0 0 0 0 0 0 5.4942 6.9630 -4.1900 C 0 0 0 0 0 0 4.3355 7.1091 -4.5699 O 0 0 0 0 0 0 5.9048 6.0638 -3.2766 N 0 0 0 0 0 0 5.1577 5.0855 -2.5610 C 0 0 0 0 0 0 3.8592 4.6606 -2.9441 C 0 0 0 0 0 0 3.1781 3.6759 -2.2016 C 0 0 0 0 0 0 3.8032 3.1146 -1.0761 C 0 0 0 0 0 0 5.1128 3.5100 -0.6708 C 0 0 0 0 0 0 5.7756 4.4966 -1.4316 C 0 0 0 0 0 0 5.5334 2.8226 0.4593 N 0 0 0 0 0 0 4.4824 2.0442 0.7111 C 0 0 0 0 0 0 3.4454 2.1561 -0.1411 N 0 0 0 0 0 0 2.2745 1.3902 0.0353 C 0 0 0 0 0 0 1.0158 2.0264 -0.0001 C 0 0 0 0 0 0 -0.1621 1.2734 0.1705 C 0 0 0 0 0 0 -0.0862 -0.1183 0.3733 C 0 0 0 0 0 0 1.1684 -0.7577 0.4036 C 0 0 0 0 0 0 2.3479 -0.0065 0.2340 C 0 0 0 0 0 0 7.0334 8.4658 -3.9776 H 0 0 0 0 0 0 7.3559 7.2678 -5.2468 H 0 0 0 0 0 0 6.1584 8.5378 -5.5090 H 0 0 0 0 0 0 6.8830 6.1198 -3.0452 H 0 0 0 0 0 0 3.3663 5.0752 -3.8128 H 0 0 0 0 0 0 2.1918 3.3524 -2.4964 H 0 0 0 0 0 0 6.7627 4.7884 -1.1120 H 0 0 0 0 0 0 4.4689 1.3710 1.5574 H 0 0 0 0 0 0 0.9496 3.0944 -0.1520 H 0 0 0 0 0 0 -1.1242 1.7645 0.1456 H 0 0 0 0 0 0 -0.9908 -0.6956 0.5027 H 0 0 0 0 0 0 1.2259 -1.8263 0.5530 H 0 0 0 0 0 0 3.3032 -0.5111 0.2463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00175040 > 11.1086 > 0.000105637 > 1 > ZINC00175040-268 $$$$ ZINC00175040 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.4748 7.6019 -4.9764 C 0 0 0 0 0 0 5.6845 6.4200 -4.4325 C 0 0 0 0 0 0 5.0333 5.7173 -5.1986 O 0 0 0 0 0 0 5.7647 6.2015 -3.1080 N 0 0 0 0 0 0 5.1205 5.1735 -2.3619 C 0 0 0 0 0 0 3.8460 4.6700 -2.7312 C 0 0 0 0 0 0 3.1994 3.6611 -1.9883 C 0 0 0 0 0 0 3.8652 3.1833 -0.8681 C 0 0 0 0 0 0 5.1265 3.6796 -0.4832 C 0 0 0 0 0 0 5.7742 4.6831 -1.2040 C 0 0 0 0 0 0 4.5094 2.0824 0.9834 C 0 0 0 0 0 0 3.5120 2.2035 0.0614 N 0 0 0 0 0 0 2.3226 1.4526 0.0589 C 0 0 0 0 0 0 1.0881 2.0905 0.2993 C 0 0 0 0 0 0 -0.1020 1.3377 0.2974 C 0 0 0 0 0 0 -0.0591 -0.0492 0.0552 C 0 0 0 0 0 0 1.1746 -0.6850 -0.1853 C 0 0 0 0 0 0 2.3672 0.0641 -0.1830 C 0 0 0 0 0 0 7.5440 7.4568 -4.8222 H 0 0 0 0 0 0 6.3023 7.7105 -6.0482 H 0 0 0 0 0 0 6.1692 8.5297 -4.4925 H 0 0 0 0 0 0 6.3953 6.8151 -2.6156 H 0 0 0 0 0 0 3.3385 5.0535 -3.6085 H 0 0 0 0 0 0 2.2348 3.2729 -2.2873 H 0 0 0 0 0 0 6.7444 5.0546 -0.9108 H 0 0 0 0 0 0 4.5021 1.3948 1.8243 H 0 0 0 0 0 0 1.0426 3.1527 0.4919 H 0 0 0 0 0 0 -1.0505 1.8217 0.4837 H 0 0 0 0 0 0 -0.9738 -0.6262 0.0531 H 0 0 0 0 0 0 1.2028 -1.7489 -0.3747 H 0 0 0 0 0 0 3.3047 -0.4357 -0.3793 H 0 0 0 0 0 0 5.4921 2.9744 0.6660 N 0 3 0 0 0 0 6.3439 3.0774 1.2036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 32 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00175040 > 27.8209 > 0.000109406 > 1 > ZINC00175040-269 $$$$ ZINC00178204 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.6725 0.0913 -0.8187 C 0 0 0 0 0 0 -4.6947 0.7351 0.1111 C 0 0 0 0 0 0 -4.8181 0.8922 1.4694 C 0 0 0 0 0 0 -3.4376 1.7007 2.1633 S 0 0 0 0 0 0 -2.7358 1.8055 0.5508 C 0 0 0 0 0 0 -3.5017 1.2520 -0.3986 N 0 0 0 0 0 0 -1.4199 2.4008 0.2903 C 0 0 0 0 0 0 -0.4814 1.7660 -0.4627 C 0 0 0 0 0 0 0.7499 2.2957 -0.7725 O 0 0 0 0 0 0 1.0975 3.5455 -0.3258 C 0 0 0 0 0 0 2.3727 4.0522 -0.6479 C 0 0 0 0 0 0 2.7629 5.3322 -0.2096 C 0 0 0 0 0 0 1.8749 6.1135 0.5555 C 0 0 0 0 0 0 0.5996 5.6105 0.8798 C 0 0 0 0 0 0 0.2085 4.3254 0.4403 C 0 0 0 0 0 0 -1.1256 3.7733 0.7702 C 0 0 0 0 0 0 -1.9403 4.4372 1.4161 O 0 0 0 0 0 0 4.0005 5.8066 -0.5304 O 0 0 0 0 0 0 -0.6173 0.3718 -1.0515 C 0 0 0 0 0 0 -5.2126 -0.7357 -1.3598 H 0 0 0 0 0 0 -6.5361 -0.3034 -0.2836 H 0 0 0 0 0 0 -6.0387 0.8053 -1.5566 H 0 0 0 0 0 0 -5.6344 0.5855 2.1058 H 0 0 0 0 0 0 3.0540 3.4544 -1.2357 H 0 0 0 0 0 0 2.1582 7.0976 0.8991 H 0 0 0 0 0 0 -0.0793 6.2132 1.4671 H 0 0 0 0 0 0 4.1760 6.6747 -0.2019 H 0 0 0 0 0 0 0.3500 -0.0077 -1.3818 H 0 0 0 0 0 0 -1.0187 -0.3252 -0.3154 H 0 0 0 0 0 0 -1.2862 0.3886 -1.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00178204 > 11.4604 > 7.46579e-05 > 1 > ZINC00178204-270 $$$$ ZINC00178824 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.7030 1.5581 -1.3088 C 0 0 0 0 0 0 -0.0026 1.0772 -0.0336 C 0 0 0 0 0 0 -0.7074 1.5634 1.2179 C 0 0 0 0 0 0 -0.3496 2.7964 1.7990 C 0 0 0 0 0 0 -1.0079 3.2499 2.9591 C 0 0 0 0 0 0 -2.0341 2.4787 3.5543 C 0 0 0 0 0 0 -2.3876 1.2433 2.9618 C 0 0 0 0 0 0 -1.7298 0.7890 1.8017 C 0 0 0 0 0 0 -2.6995 2.9378 4.7268 N 0 0 0 0 0 0 -3.7037 2.2132 5.3334 N 0 0 0 0 0 0 -4.0114 3.0069 6.3528 C 0 0 0 0 0 0 -4.9879 2.7827 7.3368 C 0 0 0 0 0 0 -5.1535 3.7640 8.3402 C 0 0 0 0 0 0 -4.3528 4.9336 8.3424 C 0 0 0 0 0 0 -3.3761 5.1326 7.3376 C 0 0 0 0 0 0 -3.2329 4.1405 6.3520 C 0 0 0 0 0 0 -2.3819 4.1360 5.3305 N 0 0 0 0 0 0 -4.5246 5.8531 9.3026 N 0 0 0 0 0 0 -1.7304 1.1956 -1.3534 H 0 0 0 0 0 0 -0.7313 2.6472 -1.3547 H 0 0 0 0 0 0 -0.1839 1.2000 -2.1979 H 0 0 0 0 0 0 0.0423 -0.0127 -0.0219 H 0 0 0 0 0 0 1.0314 1.4245 -0.0231 H 0 0 0 0 0 0 0.4293 3.4009 1.3572 H 0 0 0 0 0 0 -0.7195 4.1976 3.3900 H 0 0 0 0 0 0 -3.1687 0.6356 3.3947 H 0 0 0 0 0 0 -2.0160 -0.1555 1.3618 H 0 0 0 0 0 0 -5.5915 1.8880 7.3244 H 0 0 0 0 0 0 -5.8998 3.6090 9.1055 H 0 0 0 0 0 0 -2.7527 6.0135 7.3150 H 0 0 0 0 0 0 -3.9721 6.6983 9.3346 H 0 0 0 0 0 0 -5.2132 5.7404 10.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00178824 > 16.9588 > 0.000104099 > 1 > ZINC00178824-271 $$$$ ZINC00179305 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9621 7.7133 0.4418 C 0 0 0 0 0 0 4.6934 8.2441 0.7948 O 0 0 0 0 0 0 3.5848 7.4434 0.6305 C 0 0 0 0 0 0 2.3389 7.9972 0.9788 C 0 0 0 0 0 0 1.1539 7.2485 0.8423 C 0 0 0 0 0 0 1.1788 5.9226 0.3540 C 0 0 0 0 0 0 2.4329 5.3720 0.0051 C 0 0 0 0 0 0 3.6222 6.1166 0.1384 C 0 0 0 0 0 0 -0.0658 5.1326 0.2237 C 0 0 0 0 0 0 -0.0948 3.7427 0.4199 C 0 0 0 0 0 0 -1.3145 3.0450 0.2955 C 0 0 0 0 0 0 -2.4852 3.7799 -0.0375 C 0 0 0 0 0 0 -3.7600 3.1778 -0.2028 C 0 0 0 0 0 0 -4.8844 3.9536 -0.5393 C 0 0 0 0 0 0 -4.7510 5.3398 -0.7183 C 0 0 0 0 0 0 -3.4895 5.9400 -0.5603 C 0 0 0 0 0 0 -2.3515 5.1823 -0.2224 C 0 0 0 0 0 0 -1.1746 5.8233 -0.0954 N 0 0 0 0 0 0 -1.3061 1.5638 0.5344 C 0 0 0 0 0 0 -2.1497 0.9795 1.2025 O 0 0 0 0 0 0 -0.3086 0.9161 -0.0521 N 0 0 0 0 0 0 6.2085 6.8367 1.0425 H 0 0 0 0 0 0 6.0041 7.4513 -0.6162 H 0 0 0 0 0 0 6.7299 8.4647 0.6257 H 0 0 0 0 0 0 2.2917 9.0089 1.3544 H 0 0 0 0 0 0 0.2095 7.6962 1.1167 H 0 0 0 0 0 0 2.4876 4.3670 -0.3837 H 0 0 0 0 0 0 4.5508 5.6471 -0.1467 H 0 0 0 0 0 0 0.8035 3.2245 0.7204 H 0 0 0 0 0 0 -3.9042 2.1160 -0.0711 H 0 0 0 0 0 0 -5.8513 3.4824 -0.6568 H 0 0 0 0 0 0 -5.6113 5.9411 -0.9755 H 0 0 0 0 0 0 -3.3775 7.0041 -0.6979 H 0 0 0 0 0 0 -0.2541 -0.0820 0.0612 H 0 0 0 0 0 0 0.3330 1.4367 -0.6258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00179305 > -56.1939 > 8.71633e-05 > 1 > ZINC00179305-272 $$$$ ZINC00179873 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.2956 -0.5601 0.0354 C 0 0 0 0 0 0 -0.7244 0.3879 0.2411 C 0 0 0 0 0 0 -0.4162 1.7621 0.2596 C 0 0 0 0 0 0 0.9144 2.1985 0.0797 C 0 0 0 0 0 0 1.9312 1.2410 -0.1407 C 0 0 0 0 0 0 1.6229 -0.1330 -0.1578 C 0 0 0 0 0 0 1.2211 3.6939 0.0972 C 0 0 1 0 0 0 0.4647 4.2196 0.6813 H 0 0 0 0 0 0 2.5473 4.0635 0.6244 N 0 0 0 0 0 0 3.2330 4.9541 -0.1292 C 0 0 0 0 0 0 4.3199 5.4564 0.1581 O 0 0 0 0 0 0 2.5478 5.3498 -1.4241 C 0 0 0 0 0 0 1.1019 4.3052 -1.6043 S 0 0 0 0 0 0 2.9762 3.5983 1.9166 C 0 0 0 0 0 0 4.3416 3.3346 2.1954 C 0 0 0 0 0 0 4.7441 2.8605 3.4585 C 0 0 0 0 0 0 3.7860 2.6333 4.4633 C 0 0 0 0 0 0 2.4276 2.8778 4.2002 C 0 0 0 0 0 0 2.0246 3.3536 2.9380 C 0 0 0 0 0 0 4.1625 2.1748 5.6902 O 0 0 0 0 0 0 0.0595 -1.6144 0.0208 H 0 0 0 0 0 0 -1.7444 0.0607 0.3818 H 0 0 0 0 0 0 -1.2083 2.4813 0.4100 H 0 0 0 0 0 0 2.9538 1.5526 -0.2960 H 0 0 0 0 0 0 2.4055 -0.8598 -0.3212 H 0 0 0 0 0 0 3.2217 5.2199 -2.2708 H 0 0 0 0 0 0 2.2512 6.3973 -1.3736 H 0 0 0 0 0 0 5.1015 3.4854 1.4423 H 0 0 0 0 0 0 5.7918 2.6732 3.6412 H 0 0 0 0 0 0 1.6911 2.6981 4.9699 H 0 0 0 0 0 0 0.9714 3.5261 2.7784 H 0 0 0 0 0 0 5.0943 2.0483 5.7778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00179873 > 7_S_13_9_4_8 > 30.4905 > 9.96907e-05 > 1 > 7_S_13_9_4_8 > 7_S_13_9_4_8 > ZINC00179873-273 $$$$ ZINC00179979 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0257 1.3780 0.6664 C 0 0 0 0 0 0 0.0300 1.8158 1.7202 C 0 0 0 0 0 0 -1.3530 1.6776 1.4876 C 0 0 0 0 0 0 -2.2791 2.0818 2.4681 C 0 0 0 0 0 0 -1.8314 2.6368 3.6886 C 0 0 0 0 0 0 -0.4449 2.7585 3.9218 C 0 0 0 0 0 0 0.4818 2.3531 2.9421 C 0 0 0 0 0 0 -2.8148 3.0788 4.7692 C 0 0 1 0 0 0 -2.3521 3.8374 5.4016 H 0 0 0 0 0 0 -4.0992 3.6109 4.2787 N 0 0 0 0 0 0 -5.1958 3.1150 4.8976 C 0 0 0 0 0 0 -6.3578 3.4728 4.7028 O 0 0 0 0 0 0 -4.9103 2.0388 5.9286 C 0 0 0 0 0 0 -3.1642 1.6464 5.8225 S 0 0 0 0 0 0 -4.1282 4.6787 3.3146 C 0 0 0 0 0 0 -5.1676 4.7854 2.3554 C 0 0 0 0 0 0 -5.1721 5.8245 1.4053 C 0 0 0 0 0 0 -4.1314 6.7709 1.3920 C 0 0 0 0 0 0 -3.0872 6.6729 2.3273 C 0 0 0 0 0 0 -3.0831 5.6354 3.2787 C 0 0 0 0 0 0 -4.1242 7.7816 0.4778 O 0 0 0 0 0 0 1.2831 0.3279 0.8060 H 0 0 0 0 0 0 1.9409 1.9677 0.7257 H 0 0 0 0 0 0 0.6117 1.5009 -0.3348 H 0 0 0 0 0 0 -1.7100 1.2592 0.5575 H 0 0 0 0 0 0 -3.3350 1.9639 2.2738 H 0 0 0 0 0 0 -0.0847 3.1617 4.8571 H 0 0 0 0 0 0 1.5403 2.4535 3.1346 H 0 0 0 0 0 0 -5.5139 1.1522 5.7356 H 0 0 0 0 0 0 -5.1519 2.4139 6.9229 H 0 0 0 0 0 0 -5.9747 4.0677 2.3286 H 0 0 0 0 0 0 -5.9797 5.8809 0.6908 H 0 0 0 0 0 0 -2.2848 7.3961 2.3136 H 0 0 0 0 0 0 -2.2609 5.5963 3.9766 H 0 0 0 0 0 0 -4.8685 7.7716 -0.1033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00179979 > 8_S_14_10_5_9 > 28.523 > 0.000109989 > 1 > 8_S_14_10_5_9 > 8_S_14_10_5_9 > ZINC00179979-274 $$$$ ZINC00179981 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.6269 4.3755 3.5008 C 0 0 0 0 0 0 -4.4924 4.8387 2.6107 C 0 0 0 0 0 0 -4.7641 5.3572 1.3287 C 0 0 0 0 0 0 -3.7082 5.7835 0.5003 C 0 0 0 0 0 0 -2.3707 5.6882 0.9403 C 0 0 0 0 0 0 -2.1044 5.1788 2.2317 C 0 0 0 0 0 0 -3.1596 4.7512 3.0599 C 0 0 0 0 0 0 -1.2449 6.1620 0.0248 C 0 0 2 0 0 0 -1.5663 6.1048 -1.0159 H 0 0 0 0 0 0 0.0279 5.4293 0.1533 N 0 0 0 0 0 0 1.1293 6.2105 0.2431 C 0 0 0 0 0 0 2.2944 5.8135 0.2794 O 0 0 0 0 0 0 0.8486 7.7014 0.2788 C 0 0 0 0 0 0 -0.9287 7.9083 0.3904 S 0 0 0 0 0 0 0.0606 3.9950 0.0425 C 0 0 0 0 0 0 1.0024 3.2158 0.7619 C 0 0 0 0 0 0 1.0095 1.8116 0.6590 C 0 0 0 0 0 0 0.0681 1.1608 -0.1591 C 0 0 0 0 0 0 -0.8800 1.9167 -0.8692 C 0 0 0 0 0 0 -0.8864 3.3208 -0.7682 C 0 0 0 0 0 0 0.0645 -0.1977 -0.2675 O 0 0 0 0 0 0 -5.8261 3.3166 3.3347 H 0 0 0 0 0 0 -5.3790 4.5182 4.5529 H 0 0 0 0 0 0 -6.5396 4.9344 3.2922 H 0 0 0 0 0 0 -5.7827 5.4323 0.9762 H 0 0 0 0 0 0 -3.9312 6.1870 -0.4767 H 0 0 0 0 0 0 -1.0898 5.1094 2.5955 H 0 0 0 0 0 0 -2.9403 4.3568 4.0417 H 0 0 0 0 0 0 1.3420 8.1647 1.1330 H 0 0 0 0 0 0 1.2248 8.1646 -0.6331 H 0 0 0 0 0 0 1.7302 3.6824 1.4098 H 0 0 0 0 0 0 1.7419 1.2466 1.2162 H 0 0 0 0 0 0 -1.6068 1.4169 -1.4929 H 0 0 0 0 0 0 -1.6332 3.8619 -1.3287 H 0 0 0 0 0 0 0.7415 -0.6195 0.2380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00179981 > 8_R_14_10_5_9 > 28.5255 > 8.91958e-05 > 1 > 8_R_14_10_5_9 > 8_R_14_10_5_9 > ZINC00179981-275 $$$$ ZINC00180609 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.3354 7.7805 -0.4862 C 0 0 0 0 0 0 -1.3305 6.6669 -0.2756 C 0 0 0 0 0 0 -1.5503 5.6944 0.7209 C 0 0 0 0 0 0 -0.6160 4.6595 0.9171 C 0 0 0 0 0 0 0.5427 4.5874 0.1146 C 0 0 0 0 0 0 0.7664 5.5664 -0.8748 C 0 0 0 0 0 0 -0.1683 6.6013 -1.0709 C 0 0 0 0 0 0 1.4505 3.6123 0.3032 N 0 0 0 0 0 0 1.4414 2.2386 0.1167 C 0 0 0 0 0 0 2.5145 1.5708 0.3523 N 0 0 0 0 0 0 2.5587 0.1811 0.1726 C 0 0 0 0 0 0 3.8043 -0.4110 0.4759 C 0 0 0 0 0 0 4.0099 -1.7954 0.3468 C 0 0 0 0 0 0 2.9609 -2.6171 -0.0926 C 0 0 0 0 0 0 1.7126 -2.0475 -0.3998 C 0 0 0 0 0 0 1.4884 -0.6542 -0.2751 C 0 0 0 0 0 0 0.1233 -0.1617 -0.6290 C 0 0 0 0 0 0 -0.7955 -0.8884 -1.0135 O 0 0 0 0 0 0 -0.1494 1.6065 -0.4684 S 0 0 0 0 0 0 -2.0887 8.6345 0.1450 H 0 0 0 0 0 0 -2.3397 8.1107 -1.5255 H 0 0 0 0 0 0 -3.3433 7.4479 -0.2363 H 0 0 0 0 0 0 -2.4349 5.7370 1.3397 H 0 0 0 0 0 0 -0.7943 3.9211 1.6857 H 0 0 0 0 0 0 1.6488 5.5273 -1.4974 H 0 0 0 0 0 0 0.0109 7.3432 -1.8358 H 0 0 0 0 0 0 2.3655 3.9956 0.4846 H 0 0 0 0 0 0 4.6222 0.2082 0.8159 H 0 0 0 0 0 0 4.9723 -2.2239 0.5854 H 0 0 0 0 0 0 3.1112 -3.6823 -0.1944 H 0 0 0 0 0 0 0.9179 -2.6990 -0.7366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC00180609 > 9.85912 > 0.000123421 > 1 > ZINC00180609-276 $$$$ ZINC00181055 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.1188 1.5644 -2.3250 C 0 0 0 0 0 0 3.7079 1.7389 -0.8519 C 0 0 1 0 0 0 4.5977 0.9255 0.1057 C 0 0 0 0 0 0 5.7357 1.8665 0.4789 C 0 0 0 0 0 0 5.1113 3.2262 0.2414 C 0 0 0 0 0 0 5.5876 4.2788 0.6546 O 0 0 0 0 0 0 3.9889 3.0795 -0.4689 O 0 0 0 0 0 0 2.2420 1.4957 -0.6391 C 0 0 0 0 0 0 1.2633 2.4068 -0.3135 C 0 0 0 0 0 0 -0.0133 1.8522 -0.1963 N 0 0 0 0 0 0 -0.0172 0.5424 -0.4343 C 0 0 0 0 0 0 1.5676 -0.1066 -0.8204 S 0 0 0 0 0 0 -1.1297 -0.2854 -0.3928 N 0 0 0 0 0 0 -2.4243 -0.1126 -0.0674 C 0 0 0 0 0 0 -3.1369 -1.1925 0.4953 C 0 0 0 0 0 0 -4.4968 -1.0497 0.8344 C 0 0 0 0 0 0 -5.1559 0.1736 0.6084 C 0 0 0 0 0 0 -4.4524 1.2529 0.0409 C 0 0 0 0 0 0 -3.0928 1.1098 -0.2979 C 0 0 0 0 0 0 3.5487 2.2342 -2.9698 H 0 0 0 0 0 0 5.1759 1.7829 -2.4780 H 0 0 0 0 0 0 3.9402 0.5455 -2.6688 H 0 0 0 0 0 0 4.0480 0.6811 1.0164 H 0 0 0 0 0 0 4.9396 -0.0143 -0.3285 H 0 0 0 0 0 0 6.0595 1.7477 1.5127 H 0 0 0 0 0 0 6.5934 1.7481 -0.1827 H 0 0 0 0 0 0 1.3876 3.4674 -0.1464 H 0 0 0 0 0 0 -0.8730 -1.2545 -0.4868 H 0 0 0 0 0 0 -2.6488 -2.1380 0.6794 H 0 0 0 0 0 0 -5.0339 -1.8797 1.2693 H 0 0 0 0 0 0 -6.1988 0.2845 0.8689 H 0 0 0 0 0 0 -4.9531 2.1932 -0.1368 H 0 0 0 0 0 0 -2.5716 1.9468 -0.7386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00181055 > 2_S_7_8_3_1 > -20.2852 > 0.00010013 > 1 > 2_S_7_8_3_1 > 2_S_7_8_3_1 > ZINC00181055-277 $$$$ ZINC00181058 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3429 3.1422 -1.6338 C 0 0 0 0 0 0 -0.4921 3.1847 -0.1024 C 0 0 2 0 0 0 0.8533 3.4069 0.6122 C 0 0 0 0 0 0 1.3993 2.0078 0.8656 C 0 0 0 0 0 0 0.1366 1.1707 0.8599 C 0 0 0 0 0 0 0.0787 0.0179 1.2761 O 0 0 0 0 0 0 -0.8664 1.8868 0.3430 O 0 0 0 0 0 0 -1.5559 4.1481 0.3375 C 0 0 0 0 0 0 -2.7792 3.8699 0.9034 C 0 0 0 0 0 0 -3.5428 5.0033 1.1919 N 0 0 0 0 0 0 -2.9222 6.1297 0.8482 C 0 0 0 0 0 0 -1.3380 5.8707 0.1374 S 0 0 0 0 0 0 -3.4258 7.4127 1.0055 N 0 0 0 0 0 0 -4.5949 7.9223 1.4362 C 0 0 0 0 0 0 -5.0490 9.1429 0.8935 C 0 0 0 0 0 0 -6.2612 9.7108 1.3323 C 0 0 0 0 0 0 -7.0264 9.0642 2.3214 C 0 0 0 0 0 0 -6.5755 7.8495 2.8719 C 0 0 0 0 0 0 -5.3635 7.2819 2.4329 C 0 0 0 0 0 0 0.4023 2.4105 -1.9468 H 0 0 0 0 0 0 -1.2867 2.8730 -2.1093 H 0 0 0 0 0 0 -0.0392 4.1113 -2.0299 H 0 0 0 0 0 0 0.6928 3.8878 1.5789 H 0 0 0 0 0 0 1.5355 4.0402 0.0447 H 0 0 0 0 0 0 1.9307 1.9276 1.8136 H 0 0 0 0 0 0 2.0511 1.6746 0.0584 H 0 0 0 0 0 0 -3.1849 2.8956 1.1362 H 0 0 0 0 0 0 -2.8372 8.0979 0.5607 H 0 0 0 0 0 0 -4.4783 9.6529 0.1317 H 0 0 0 0 0 0 -6.6044 10.6430 0.9083 H 0 0 0 0 0 0 -7.9568 9.4986 2.6582 H 0 0 0 0 0 0 -7.1569 7.3497 3.6325 H 0 0 0 0 0 0 -5.0303 6.3530 2.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00181058 > 2_R_7_8_3_1 > -20.2961 > 0.000116831 > 1 > 2_R_7_8_3_1 > 2_R_7_8_3_1 > ZINC00181058-278 $$$$ ZINC00184560 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9306 -2.1375 -0.4014 C 0 0 0 0 0 0 6.0964 -0.6957 0.0902 C 0 0 0 0 0 0 4.8010 0.0868 -0.0004 C 0 0 0 0 0 0 3.8984 0.0921 1.0827 C 0 0 0 0 0 0 2.6949 0.8182 0.9971 C 0 0 0 0 0 0 2.3842 1.5518 -0.1707 C 0 0 0 0 0 0 3.2870 1.5347 -1.2574 C 0 0 0 0 0 0 4.4902 0.8083 -1.1711 C 0 0 0 0 0 0 1.1453 2.2527 -0.2603 N 0 0 0 0 0 0 1.1046 3.6085 -0.4569 C 0 0 0 0 0 0 2.0734 4.2937 -0.7737 O 0 0 0 0 0 0 -0.0869 4.2015 -0.2720 N 0 0 0 0 0 0 -1.2638 3.5233 0.1165 C 0 0 0 0 0 0 -2.4649 4.2287 0.3325 C 0 0 0 0 0 0 -3.6270 3.5248 0.7052 C 0 0 0 0 0 0 -3.5868 2.1240 0.8571 C 0 0 0 0 0 0 -2.3835 1.4226 0.6390 C 0 0 0 0 0 0 -1.2136 2.1211 0.2691 C 0 0 0 0 0 0 -0.0293 1.4980 0.0531 N 0 0 0 0 0 0 -0.1273 0.2481 -0.5959 O 0 0 0 0 0 0 5.6075 -2.1620 -1.4426 H 0 0 0 0 0 0 6.8709 -2.6844 -0.3308 H 0 0 0 0 0 0 5.1876 -2.6719 0.1912 H 0 0 0 0 0 0 6.8646 -0.1886 -0.4952 H 0 0 0 0 0 0 6.4484 -0.6916 1.1226 H 0 0 0 0 0 0 4.1268 -0.4599 1.9827 H 0 0 0 0 0 0 2.0131 0.8190 1.8347 H 0 0 0 0 0 0 3.0576 2.0828 -2.1600 H 0 0 0 0 0 0 5.1716 0.8082 -2.0093 H 0 0 0 0 0 0 -0.1158 5.1961 -0.4148 H 0 0 0 0 0 0 -2.5041 5.3016 0.2123 H 0 0 0 0 0 0 -4.5517 4.0592 0.8706 H 0 0 0 0 0 0 -4.4801 1.5848 1.1380 H 0 0 0 0 0 0 -2.3597 0.3491 0.7525 H 0 0 0 0 0 0 0.3334 -0.3691 -0.0451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC00184560 > 38.9707 > 7.6336e-05 > 1 > ZINC00184560-279 $$$$ ZINC00186369 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4784 -1.8979 0.2011 C 0 0 0 0 0 0 1.1391 -0.4882 0.0031 N 0 0 0 0 0 0 -0.1051 0.0015 0.1025 C 0 0 0 0 0 0 -1.1261 -0.6728 0.2487 O 0 0 0 0 0 0 -0.0594 1.3330 -0.0144 N 0 0 0 0 0 0 1.2970 1.8607 -0.0901 C 0 0 1 0 0 0 2.1717 0.5384 -0.1038 C 0 0 2 0 0 0 3.0695 0.3889 -1.3454 C 0 0 0 0 0 0 4.3225 1.0464 -1.3879 C 0 0 0 0 0 0 5.1600 0.9291 -2.5136 C 0 0 0 0 0 0 4.7561 0.1513 -3.6137 C 0 0 0 0 0 0 3.5116 -0.5039 -3.5888 C 0 0 0 0 0 0 2.6728 -0.3849 -2.4640 C 0 0 0 0 0 0 2.9898 0.5101 1.0709 O 0 0 0 0 0 0 1.5061 2.7897 -1.3025 C 0 0 0 0 0 0 2.4033 3.8816 -1.2248 C 0 0 0 0 0 0 2.6118 4.7231 -2.3346 C 0 0 0 0 0 0 1.9251 4.4844 -3.5390 C 0 0 0 0 0 0 1.0285 3.4043 -3.6313 C 0 0 0 0 0 0 0.8196 2.5638 -2.5209 C 0 0 0 0 0 0 1.6174 2.5157 1.1254 O 0 0 0 0 0 0 -1.2173 2.2155 0.1213 C 0 0 0 0 0 0 0.8728 -2.5319 -0.4479 H 0 0 0 0 0 0 2.5283 -2.0948 -0.0151 H 0 0 0 0 0 0 1.2837 -2.1867 1.2346 H 0 0 0 0 0 0 4.6404 1.6693 -0.5637 H 0 0 0 0 0 0 6.1094 1.4448 -2.5372 H 0 0 0 0 0 0 5.3966 0.0647 -4.4797 H 0 0 0 0 0 0 3.1974 -1.0948 -4.4373 H 0 0 0 0 0 0 1.7193 -0.8918 -2.4808 H 0 0 0 0 0 0 3.7790 0.0397 0.8376 H 0 0 0 0 0 0 2.9389 4.0817 -0.3081 H 0 0 0 0 0 0 3.2989 5.5534 -2.2596 H 0 0 0 0 0 0 2.0854 5.1298 -4.3904 H 0 0 0 0 0 0 0.5009 3.2195 -4.5558 H 0 0 0 0 0 0 0.1312 1.7378 -2.6188 H 0 0 0 0 0 0 2.2919 1.9324 1.4847 H 0 0 0 0 0 0 -1.9303 2.0349 -0.6832 H 0 0 0 0 0 0 -1.7197 2.0370 1.0727 H 0 0 0 0 0 0 -0.9210 3.2646 0.0897 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 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 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 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 30 1 0 0 0 14 31 1 0 0 0 15 20 2 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 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 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 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00186369 > 6_S_21_5_7_15 > 7_R_14_2_6_8 > 33.6782 > 4.36149e-05 > 1 > 6_S_21_5_7_15 > 7_R_14_2_6_8 > 6_S_21_5_7_15 > 7_R_14_2_6_8 > ZINC00186369-280 $$$$ ZINC00186822 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.6063 2.1248 6.7360 C 0 0 0 0 0 0 2.9476 1.7038 6.6499 C 0 0 0 0 0 0 3.5333 1.4610 5.3919 C 0 0 0 0 0 0 2.7783 1.6389 4.2154 C 0 0 0 0 0 0 1.4336 2.0610 4.3020 C 0 0 0 0 0 0 0.8478 2.3039 5.5633 C 0 0 0 0 0 0 0.6770 2.2391 3.1178 N 0 0 0 0 0 0 0.6782 3.3708 2.3996 C 0 0 0 0 0 0 1.2082 4.4396 2.7069 O 0 0 0 0 0 0 -0.1427 3.2081 1.1202 C 0 0 1 0 0 0 -0.9770 3.9101 1.1265 H 0 0 0 0 0 0 0.6657 3.2537 -0.2093 C 0 0 1 0 0 0 1.3377 4.1033 -0.3409 H 0 0 0 0 0 0 1.3398 1.8712 -0.2190 C 0 0 0 0 0 0 0.0023 1.1200 -0.1059 C 0 0 1 0 0 0 0.0718 0.0317 -0.1435 H 0 0 0 0 0 0 -0.6015 1.7321 1.1917 C 0 0 1 0 0 0 -1.6861 1.6292 1.2371 H 0 0 0 0 0 0 0.0179 1.2472 2.5026 C 0 0 0 0 0 0 -0.1416 0.0982 2.9174 O 0 0 0 0 0 0 -0.7255 1.7616 -1.2712 C 0 0 0 0 0 0 -0.3291 3.0367 -1.3330 C 0 0 0 0 0 0 3.3458 1.4037 2.9956 O 0 0 0 0 0 0 1.1584 2.3105 7.7016 H 0 0 0 0 0 0 3.5282 1.5668 7.5504 H 0 0 0 0 0 0 4.5626 1.1388 5.3432 H 0 0 0 0 0 0 -0.1803 2.6269 5.6356 H 0 0 0 0 0 0 2.0387 1.6936 0.5997 H 0 0 0 0 0 0 1.8666 1.6621 -1.1532 H 0 0 0 0 0 0 -1.4484 1.2602 -1.8994 H 0 0 0 0 0 0 -0.6584 3.8013 -2.0226 H 0 0 0 0 0 0 4.2465 1.1268 3.0565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00186822 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 68.974 > 0.000121325 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC00186822-281 $$$$ ZINC00189864 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2399 1.7669 -0.0513 C 0 0 0 0 0 0 1.2351 3.1779 -0.0168 C 0 0 0 0 0 0 0.0155 3.8887 0.0151 C 0 0 0 0 0 0 -1.2137 3.1975 0.0128 C 0 0 0 0 0 0 -1.1838 1.7724 -0.0225 C 0 0 0 0 0 0 0.0242 1.0536 -0.0544 C 0 0 0 0 0 0 -2.5196 1.4168 -0.0155 N 0 0 0 0 0 0 -2.9330 0.5003 -0.0327 H 0 0 0 0 0 0 -3.2322 2.5512 0.0210 C 0 0 0 0 0 0 -2.5138 3.6724 0.0400 N 0 0 0 0 0 0 -4.9882 2.4777 0.0386 S 0 0 0 0 0 0 -5.3599 4.2526 0.1230 C 0 0 0 0 0 0 -6.8513 4.5105 0.1600 C 0 0 0 0 0 0 -7.5061 5.0435 1.2014 C 0 0 0 0 0 0 -9.0022 5.2212 1.0880 C 0 0 0 0 0 0 -9.3698 4.6212 -0.5976 S 0 0 0 0 0 0 -10.2154 3.4244 -0.5032 O 0 0 0 0 0 0 -9.7592 5.7674 -1.4290 O 0 0 0 0 0 0 -7.6730 4.1193 -1.0479 C 0 0 0 0 0 0 2.1811 1.2331 -0.0757 H 0 0 0 0 0 0 2.1720 3.7186 -0.0149 H 0 0 0 0 0 0 0.0090 4.9672 0.0413 H 0 0 0 0 0 0 0.0267 -0.0256 -0.0809 H 0 0 0 0 0 0 -4.8873 4.6711 1.0130 H 0 0 0 0 0 0 -4.9247 4.7597 -0.7392 H 0 0 0 0 0 0 -7.0054 5.3409 2.1116 H 0 0 0 0 0 0 -9.5506 4.6099 1.8028 H 0 0 0 0 0 0 -9.3113 6.2624 1.1629 H 0 0 0 0 0 0 -7.3761 4.6506 -1.9500 H 0 0 0 0 0 0 -7.6614 3.0447 -1.2229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00189864 > -56.5509 > 9.6135e-05 > 1 > ZINC00189864-282 $$$$ ZINC00189864 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2683 1.6324 -0.0253 C 0 0 0 0 0 0 1.3605 3.0404 -0.0289 C 0 0 0 0 0 0 0.2070 3.8551 -0.0226 C 0 0 0 0 0 0 -1.0201 3.1973 -0.0128 C 0 0 0 0 0 0 -1.1118 1.7882 -0.0096 C 0 0 0 0 0 0 0.0183 0.9757 -0.0156 C 0 0 0 0 0 0 -2.4701 1.4813 -0.0005 N 0 0 0 0 0 0 -2.8922 0.5609 0.0034 H 0 0 0 0 0 0 -3.1921 2.6308 0.0028 C 0 0 0 0 0 0 -4.9497 2.7039 0.0111 S 0 0 0 0 0 0 -5.4373 4.4483 0.1235 C 0 0 0 0 0 0 -6.9442 4.6018 0.1629 C 0 0 0 0 0 0 -7.6365 5.0687 1.2126 C 0 0 0 0 0 0 -9.1418 5.1435 1.0988 C 0 0 0 0 0 0 -9.4702 4.5132 -0.5830 S 0 0 0 0 0 0 -10.1816 3.2336 -0.4831 O 0 0 0 0 0 0 -9.9715 5.6143 -1.4135 O 0 0 0 0 0 0 -7.7380 4.1786 -1.0542 C 0 0 0 0 0 0 2.1797 1.0451 -0.0306 H 0 0 0 0 0 0 2.3412 3.5027 -0.0368 H 0 0 0 0 0 0 0.3011 4.9332 -0.0258 H 0 0 0 0 0 0 -0.0318 -0.1055 -0.0134 H 0 0 0 0 0 0 -5.0010 4.8836 1.0238 H 0 0 0 0 0 0 -5.0446 4.9990 -0.7320 H 0 0 0 0 0 0 -7.1669 5.3868 2.1324 H 0 0 0 0 0 0 -9.6547 4.5021 1.8148 H 0 0 0 0 0 0 -9.5256 6.1608 1.1691 H 0 0 0 0 0 0 -7.5103 4.7638 -1.9435 H 0 0 0 0 0 0 -7.6500 3.1150 -1.2708 H 0 0 0 0 0 0 -2.3276 3.6809 -0.0053 N 0 3 0 0 0 0 -2.6114 4.6508 -0.0089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00189864 > -16.2956 > 0.000106575 > 1 > ZINC00189864-283 $$$$ ZINC00190218 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.1034 -0.0367 4.2409 C 0 0 0 0 0 0 -1.6903 0.9714 3.2586 N 0 0 0 0 0 0 -1.9273 2.3398 3.5300 C 0 0 0 0 0 0 -2.5149 2.9650 4.5925 C 0 0 0 0 0 0 -2.4676 4.3285 4.3073 N 0 0 0 0 0 0 -1.8588 4.5194 3.0659 C 0 0 0 0 0 0 -1.5238 3.2848 2.5880 C 0 0 0 0 0 0 -0.8716 2.8923 1.3405 C 0 0 0 0 0 0 -0.5091 3.7470 0.5289 O 0 0 0 0 0 0 -0.7139 1.5463 1.1689 N 0 0 0 0 0 0 -1.1097 0.5832 2.0757 C 0 0 0 0 0 0 -0.9476 -0.6166 1.8333 O 0 0 0 0 0 0 -0.0784 1.0645 -0.0742 C 0 0 0 0 0 0 -2.9797 5.3511 5.1411 C 0 0 0 0 0 0 -4.3368 5.2888 5.5221 C 0 0 0 0 0 0 -4.8922 6.2846 6.3481 C 0 0 0 0 0 0 -4.0895 7.3492 6.7990 C 0 0 0 0 0 0 -2.7330 7.4170 6.4277 C 0 0 0 0 0 0 -2.1691 6.4227 5.6024 C 0 0 0 0 0 0 -0.8670 6.5092 5.2838 N 0 0 0 0 0 0 -3.0205 -0.5259 3.9111 H 0 0 0 0 0 0 -1.3388 -0.8063 4.3623 H 0 0 0 0 0 0 -2.2807 0.3844 5.2293 H 0 0 0 0 0 0 -2.9528 2.5946 5.5086 H 0 0 0 0 0 0 -1.7257 5.5063 2.6435 H 0 0 0 0 0 0 -0.7688 0.4262 -0.6277 H 0 0 0 0 0 0 0.8080 0.4722 0.1581 H 0 0 0 0 0 0 0.2412 1.8513 -0.7587 H 0 0 0 0 0 0 -4.9571 4.4774 5.1710 H 0 0 0 0 0 0 -5.9336 6.2334 6.6321 H 0 0 0 0 0 0 -4.5135 8.1163 7.4309 H 0 0 0 0 0 0 -2.1314 8.2406 6.7834 H 0 0 0 0 0 0 -0.4240 5.7115 4.8473 H 0 0 0 0 0 0 -0.2534 7.1296 5.7905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00190218 > 27.4316 > 8.96593e-05 > 1 > ZINC00190218-284 $$$$ ZINC00190520 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6584 4.3595 0.9862 C 0 0 0 0 0 0 2.3395 3.0051 0.4251 C 0 0 0 0 0 0 1.6825 1.9097 1.0474 C 0 0 0 0 0 0 1.6606 0.9410 0.0829 C 0 0 0 0 0 0 2.2806 1.4368 -1.0540 N 0 0 0 0 0 0 2.6837 2.7171 -0.8219 N 0 0 0 0 0 0 2.5100 0.8339 -2.3216 C 0 0 0 0 0 0 2.6773 -0.5644 -2.4473 C 0 0 0 0 0 0 2.9093 -1.1474 -3.7089 C 0 0 0 0 0 0 2.9810 -0.3378 -4.8582 C 0 0 0 0 0 0 2.8233 1.0563 -4.7442 C 0 0 0 0 0 0 2.5911 1.6384 -3.4824 C 0 0 0 0 0 0 1.1180 -0.3014 0.1717 O 0 0 0 0 0 0 1.1897 1.9266 2.3823 N 0 0 0 0 0 0 0.5547 0.9635 3.0639 C 0 0 0 0 0 0 0.2876 -0.1438 2.6068 O 0 0 0 0 0 0 0.1554 1.3037 4.4922 C 0 0 0 0 0 0 1.7486 4.8887 1.2683 H 0 0 0 0 0 0 3.2910 4.2766 1.8695 H 0 0 0 0 0 0 3.1872 4.9778 0.2599 H 0 0 0 0 0 0 2.6357 -1.2015 -1.5768 H 0 0 0 0 0 0 3.0336 -2.2172 -3.7918 H 0 0 0 0 0 0 3.1592 -0.7854 -5.8254 H 0 0 0 0 0 0 2.8807 1.6815 -5.6231 H 0 0 0 0 0 0 2.4720 2.7094 -3.4056 H 0 0 0 0 0 0 0.7540 -0.3695 1.0588 H 0 0 0 0 0 0 1.3410 2.7869 2.8836 H 0 0 0 0 0 0 1.0347 1.5409 5.0910 H 0 0 0 0 0 0 -0.5248 2.1552 4.5086 H 0 0 0 0 0 0 -0.3514 0.4568 4.9563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00190520 > -19.0073 > 8.82996e-05 > 1 > ZINC00190520-285 $$$$ ZINC00193531 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.3529 -2.1831 -3.8622 C 0 0 0 0 0 0 6.5630 -2.2885 -2.4250 N 0 0 0 0 0 0 7.6424 -2.8818 -1.7780 C 0 0 0 0 0 0 8.8233 -3.5427 -2.3309 C 0 0 0 0 0 0 9.0211 -3.6661 -3.5368 O 0 0 0 0 0 0 9.6690 -4.0019 -1.3894 N 0 0 0 0 0 0 10.4995 -4.4655 -1.7167 H 0 0 0 0 0 0 9.5261 -3.9106 -0.0408 C 0 0 0 0 0 0 10.3911 -4.3827 0.6939 O 0 0 0 0 0 0 8.4063 -3.2868 0.4446 N 0 0 0 0 0 0 7.4362 -2.7574 -0.4479 C 0 0 0 0 0 0 6.2405 -2.0978 -0.1968 N 0 0 0 0 0 0 5.7629 -1.8450 -1.4218 C 0 0 0 0 0 0 4.2353 -1.0168 -1.7268 S 0 0 0 0 0 0 3.7065 -0.7158 -0.0159 C 0 0 0 0 0 0 2.3748 0.0095 -0.0194 C 0 0 0 0 0 0 1.1689 -0.7227 -0.0205 C 0 0 0 0 0 0 -0.0681 -0.0488 -0.0270 C 0 0 0 0 0 0 -0.1035 1.3591 -0.0355 C 0 0 0 0 0 0 1.0985 2.0931 -0.0404 C 0 0 0 0 0 0 2.3357 1.4196 -0.0339 C 0 0 0 0 0 0 8.2019 -3.1620 1.8883 C 0 0 0 0 0 0 7.2339 -1.7458 -4.3326 H 0 0 0 0 0 0 6.1846 -3.1755 -4.2807 H 0 0 0 0 0 0 5.4951 -1.5544 -4.0974 H 0 0 0 0 0 0 4.4565 -0.1196 0.5053 H 0 0 0 0 0 0 3.6158 -1.6632 0.5170 H 0 0 0 0 0 0 1.1902 -1.8030 -0.0206 H 0 0 0 0 0 0 -0.9898 -0.6123 -0.0283 H 0 0 0 0 0 0 -1.0523 1.8758 -0.0422 H 0 0 0 0 0 0 1.0718 3.1731 -0.0520 H 0 0 0 0 0 0 3.2547 1.9877 -0.0443 H 0 0 0 0 0 0 8.1630 -4.1478 2.3536 H 0 0 0 0 0 0 9.0235 -2.6064 2.3424 H 0 0 0 0 0 0 7.2759 -2.6431 2.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00193531 > -33.0988 > 8.2911e-05 > 1 > ZINC00193531-286 $$$$ ZINC00193531 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.6434 -4.3820 -3.3295 C 0 0 0 0 0 0 5.8143 -3.3667 -2.2769 N 0 0 0 0 0 0 6.8715 -3.1612 -1.4233 C 0 0 0 0 0 0 8.1795 -3.8650 -1.2513 C 0 0 0 0 0 0 8.5111 -4.8222 -1.9398 O 0 0 0 0 0 0 8.9492 -3.3550 -0.2726 N 0 0 0 0 0 0 9.8354 -3.8115 -0.1192 H 0 0 0 0 0 0 8.6753 -2.3005 0.5331 C 0 0 0 0 0 0 9.4779 -1.9652 1.3938 O 0 0 0 0 0 0 7.4895 -1.6432 0.3489 N 0 0 0 0 0 0 6.5811 -2.1014 -0.6398 C 0 0 0 0 0 0 4.8842 -2.4261 -2.0024 C 0 0 0 0 0 0 3.3461 -2.2076 -2.8479 S 0 0 0 0 0 0 2.0640 -1.7056 -1.6513 C 0 0 0 0 0 0 2.5978 -0.6392 -0.7116 C 0 0 0 0 0 0 3.0049 0.6129 -1.2203 C 0 0 0 0 0 0 3.5575 1.5799 -0.3590 C 0 0 0 0 0 0 3.6972 1.3029 1.0144 C 0 0 0 0 0 0 3.2812 0.0597 1.5280 C 0 0 0 0 0 0 2.7303 -0.9098 0.6679 C 0 0 0 0 0 0 7.1548 -0.4866 1.1867 C 0 0 0 0 0 0 4.6264 -4.7770 -3.3040 H 0 0 0 0 0 0 5.8280 -3.9271 -4.3039 H 0 0 0 0 0 0 6.3342 -5.2119 -3.1830 H 0 0 0 0 0 0 1.7350 -2.5819 -1.0909 H 0 0 0 0 0 0 1.1935 -1.3259 -2.1886 H 0 0 0 0 0 0 2.8880 0.8387 -2.2728 H 0 0 0 0 0 0 3.8514 2.5463 -0.7473 H 0 0 0 0 0 0 4.0959 2.0576 1.6795 H 0 0 0 0 0 0 3.3608 -0.1386 2.5888 H 0 0 0 0 0 0 2.3994 -1.8550 1.0780 H 0 0 0 0 0 0 6.8410 -0.8146 2.1792 H 0 0 0 0 0 0 8.0152 0.1743 1.3151 H 0 0 0 0 0 0 6.3559 0.1205 0.7627 H 0 0 0 0 0 0 5.3451 -1.6481 -1.0062 N 0 3 0 0 0 0 4.8213 -0.8698 -0.6130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00193531 > -22.2468 > 0.000125017 > 1 > ZINC00193531-287 $$$$ ZINC00193790 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.6835 6.3517 -2.5287 C 0 0 0 0 0 0 5.6387 5.1106 -1.8466 O 0 0 0 0 0 0 4.4453 4.5863 -1.5271 C 0 0 0 0 0 0 3.3572 5.0948 -1.8031 O 0 0 0 0 0 0 4.5825 3.2482 -0.7941 C 0 0 0 0 0 0 3.3089 2.6903 -0.2110 C 0 0 0 0 0 0 2.1308 2.2535 -0.8833 C 0 0 0 0 0 0 1.3400 1.8366 0.1416 C 0 0 0 0 0 0 2.0000 1.9914 1.3510 N 0 0 0 0 0 0 3.2274 2.5144 1.1042 N 0 0 0 0 0 0 1.5960 1.6999 2.6838 C 0 0 0 0 0 0 2.4572 1.7396 3.7147 N 0 0 0 0 0 0 1.8119 1.4249 4.9008 C 0 0 0 0 0 0 2.3923 1.3676 6.1855 C 0 0 0 0 0 0 1.6289 1.0320 7.3211 C 0 0 0 0 0 0 0.2571 0.7446 7.1870 C 0 0 0 0 0 0 -0.3511 0.7931 5.9184 C 0 0 0 0 0 0 0.4224 1.1297 4.7915 C 0 0 0 0 0 0 -0.0723 1.2640 3.1093 S 0 0 0 0 0 0 0.0865 1.3267 -0.0145 O 0 0 0 0 0 0 5.2092 7.1367 -1.9381 H 0 0 0 0 0 0 6.7187 6.6399 -2.7102 H 0 0 0 0 0 0 5.1738 6.2851 -3.4909 H 0 0 0 0 0 0 5.3231 3.3773 -0.0048 H 0 0 0 0 0 0 5.0077 2.5293 -1.4931 H 0 0 0 0 0 0 1.9031 2.2601 -1.9385 H 0 0 0 0 0 0 3.4441 1.5890 6.2838 H 0 0 0 0 0 0 2.0974 0.9956 8.2949 H 0 0 0 0 0 0 -0.3274 0.4875 8.0609 H 0 0 0 0 0 0 -1.4032 0.5749 5.8067 H 0 0 0 0 0 0 -0.2802 1.1789 0.8429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 M END > ZINC00193790 > 15.537 > 0.000156876 > 1 > ZINC00193790-288 $$$$ ZINC00194992 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.9438 7.4345 -0.5051 C 0 0 0 0 0 0 -3.9574 5.9952 -0.2527 N 0 0 0 0 0 0 -5.2927 5.4297 -0.0738 C 0 0 0 0 0 0 -2.8251 5.2461 -0.1970 C 0 0 0 0 0 0 -1.5539 5.8575 -0.0757 C 0 0 0 0 0 0 -0.3800 5.0826 -0.0168 C 0 0 0 0 0 0 -0.4566 3.6797 -0.0718 C 0 0 0 0 0 0 -1.7115 3.0570 -0.2018 C 0 0 0 0 0 0 -2.8843 3.8332 -0.2612 C 0 0 0 0 0 0 0.6675 2.9475 -0.0213 N 0 0 0 0 0 0 1.1925 2.1195 0.9135 C 0 0 0 0 0 0 0.3882 1.5067 1.8993 C 0 0 0 0 0 0 0.9552 0.6503 2.8601 C 0 0 0 0 0 0 2.3396 0.3899 2.8573 C 0 0 0 0 0 0 3.1438 0.9917 1.8955 C 0 0 0 0 0 0 2.5683 1.8655 0.9141 C 0 0 0 0 0 0 3.5271 2.3265 0.1053 N 0 0 0 0 0 0 4.6958 1.7262 0.5947 O 0 0 0 0 0 0 4.4601 0.8999 1.7029 N 0 0 0 0 0 0 -3.2465 7.6808 -1.3072 H 0 0 0 0 0 0 -4.9225 7.8069 -0.8101 H 0 0 0 0 0 0 -3.6425 7.9763 0.3922 H 0 0 0 0 0 0 -5.3068 4.7233 0.7574 H 0 0 0 0 0 0 -6.0361 6.1962 0.1486 H 0 0 0 0 0 0 -5.6092 4.9063 -0.9769 H 0 0 0 0 0 0 -1.4559 6.9298 -0.0150 H 0 0 0 0 0 0 0.5755 5.5758 0.0822 H 0 0 0 0 0 0 -1.7793 1.9815 -0.2687 H 0 0 0 0 0 0 -3.8264 3.3201 -0.3720 H 0 0 0 0 0 0 1.4078 3.3406 -0.5952 H 0 0 0 0 0 0 -0.6757 1.6939 1.9291 H 0 0 0 0 0 0 0.3189 0.1924 3.6055 H 0 0 0 0 0 0 2.7787 -0.2660 3.5931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00194992 > 36.1919 > 0.000116534 > 1 > ZINC00194992-289 $$$$ ZINC00195018 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2799 3.8049 -1.2437 C 0 0 0 0 0 0 0.8062 3.0509 -0.0065 C 0 0 0 0 0 0 1.6983 1.8045 -0.3184 C 0 0 2 0 0 0 2.7321 1.8858 0.7546 N 0 3 0 0 0 0 2.6985 3.0789 1.3279 C 0 0 0 0 0 0 1.7283 3.8809 0.7408 N 0 0 0 0 0 0 3.4900 3.6055 2.5298 C 0 0 0 0 0 0 2.9826 4.5880 3.0829 O 0 0 0 0 0 0 4.7747 3.0057 3.0089 C 0 0 0 0 0 0 5.6265 2.2229 2.1913 C 0 0 0 0 0 0 6.8276 1.6945 2.7038 C 0 0 0 0 0 0 7.2008 1.9473 4.0361 C 0 0 0 0 0 0 6.3711 2.7319 4.8569 C 0 0 0 0 0 0 5.1686 3.2574 4.3452 C 0 0 0 0 0 0 3.2985 0.7855 0.9853 O 0 5 0 0 0 0 2.4158 1.8358 -1.6845 C 0 0 0 0 0 0 0.9731 0.6006 -0.3429 O 0 0 0 0 0 0 -0.3967 2.6955 0.9007 C 0 0 0 0 0 0 -0.3377 3.1519 -1.8623 H 0 0 0 0 0 0 -0.3348 4.6589 -0.9578 H 0 0 0 0 0 0 1.0852 4.1895 -1.8697 H 0 0 0 0 0 0 1.3754 4.6018 1.3578 H 0 0 0 0 0 0 5.3848 2.0065 1.1620 H 0 0 0 0 0 0 7.4599 1.0881 2.0712 H 0 0 0 0 0 0 8.1211 1.5381 4.4274 H 0 0 0 0 0 0 6.6552 2.9292 5.8806 H 0 0 0 0 0 0 4.5444 3.8587 4.9921 H 0 0 0 0 0 0 1.7118 1.7827 -2.5146 H 0 0 0 0 0 0 3.0103 2.7420 -1.7997 H 0 0 0 0 0 0 3.0987 0.9900 -1.7779 H 0 0 0 0 0 0 1.5765 0.0464 0.1611 H 0 0 0 0 0 0 -0.0959 2.1409 1.7906 H 0 0 0 0 0 0 -0.9299 3.5870 1.2323 H 0 0 0 0 0 0 -1.1170 2.0722 0.3679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M CHG 2 4 1 15 -1 M END > ZINC00195018 > 3_S_17_4_2_16 > 55.9225 > 0.000142391 > 1 > 3_S_17_4_2_16 > 3_S_17_4_2_16 > ZINC00195018-290 $$$$ ZINC00195020 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0597 0.5727 0.3209 C 0 0 0 0 0 0 -0.7799 1.4475 1.2729 C 0 0 0 0 0 0 -2.1728 0.8535 1.6651 C 0 0 1 0 0 0 -3.0349 2.0713 1.6875 N 0 3 0 0 0 0 -2.4143 3.0778 1.0915 C 0 0 0 0 0 0 -1.1699 2.6800 0.6199 N 0 0 0 0 0 0 -2.8451 4.5416 0.9491 C 0 0 0 0 0 0 -1.9188 5.3240 0.7075 O 0 0 0 0 0 0 -4.2607 5.0098 1.0784 C 0 0 0 0 0 0 -5.3844 4.1683 0.8888 C 0 0 0 0 0 0 -6.6921 4.6760 1.0175 C 0 0 0 0 0 0 -6.8976 6.0325 1.3275 C 0 0 0 0 0 0 -5.7922 6.8830 1.5077 C 0 0 0 0 0 0 -4.4847 6.3743 1.3823 C 0 0 0 0 0 0 -4.0759 1.9323 2.3816 O 0 5 0 0 0 0 -2.7709 -0.1437 0.6502 C 0 0 0 0 0 0 -2.1443 0.1339 2.8723 O 0 0 0 0 0 0 0.0800 1.7878 2.5141 C 0 0 0 0 0 0 0.2732 -0.3973 0.7724 H 0 0 0 0 0 0 1.0166 1.0415 0.0895 H 0 0 0 0 0 0 -0.4428 0.3922 -0.6295 H 0 0 0 0 0 0 -0.5083 3.4421 0.5391 H 0 0 0 0 0 0 -5.2765 3.1225 0.6448 H 0 0 0 0 0 0 -7.5387 4.0182 0.8829 H 0 0 0 0 0 0 -7.9017 6.4185 1.4286 H 0 0 0 0 0 0 -5.9462 7.9259 1.7448 H 0 0 0 0 0 0 -3.6478 7.0444 1.5242 H 0 0 0 0 0 0 -2.1820 -1.0582 0.5839 H 0 0 0 0 0 0 -3.7840 -0.4252 0.9414 H 0 0 0 0 0 0 -2.8336 0.2939 -0.3460 H 0 0 0 0 0 0 -2.9467 0.4778 3.2762 H 0 0 0 0 0 0 0.9847 2.3323 2.2418 H 0 0 0 0 0 0 -0.4626 2.3928 3.2419 H 0 0 0 0 0 0 0.3968 0.8801 3.0306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M CHG 2 4 1 15 -1 M END > ZINC00195020 > 3_R_17_4_2_16 > 55.9225 > 5.74997e-05 > 1 > 3_R_17_4_2_16 > 3_R_17_4_2_16 > ZINC00195020-291 $$$$ ZINC00195023 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6601 8.5183 1.2215 C 0 0 0 0 0 0 -3.1346 7.4099 0.2850 C 0 0 2 0 0 0 -2.9447 7.9817 -1.1532 C 0 0 0 0 0 0 -4.2137 7.9531 -2.0058 C 0 0 0 0 0 0 -4.7079 6.5117 -2.1328 C 0 0 0 0 0 0 -5.0820 5.9679 -0.7503 C 0 0 0 0 0 0 -3.9654 6.0797 0.3250 C 0 0 1 0 0 0 -2.9122 5.0269 0.1822 N 0 3 0 0 0 0 -1.7312 5.5826 0.4098 C 0 0 0 0 0 0 -1.8415 6.9337 0.7260 N 0 0 0 0 0 0 -0.3829 4.8712 0.3186 C 0 0 0 0 0 0 -0.1794 4.1523 -0.6599 O 0 0 0 0 0 0 0.6842 5.1985 1.3173 C 0 0 0 0 0 0 2.0330 4.9409 0.9767 C 0 0 0 0 0 0 3.0738 5.2443 1.8760 C 0 0 0 0 0 0 2.7783 5.8068 3.1312 C 0 0 0 0 0 0 1.4412 6.0609 3.4879 C 0 0 0 0 0 0 0.3998 5.7584 2.5888 C 0 0 0 0 0 0 -3.3514 3.8724 0.4323 O 0 5 0 0 0 0 -4.7043 5.9394 1.5181 O 0 0 0 0 0 0 -3.6890 8.1894 2.2613 H 0 0 0 0 0 0 -3.0365 9.4115 1.1862 H 0 0 0 0 0 0 -4.6746 8.8101 0.9481 H 0 0 0 0 0 0 -2.5602 9.0017 -1.1075 H 0 0 0 0 0 0 -2.1855 7.4197 -1.7004 H 0 0 0 0 0 0 -4.9864 8.5863 -1.5664 H 0 0 0 0 0 0 -4.0048 8.3617 -2.9956 H 0 0 0 0 0 0 -5.5781 6.4713 -2.7897 H 0 0 0 0 0 0 -3.9457 5.8819 -2.5946 H 0 0 0 0 0 0 -5.4045 4.9286 -0.8362 H 0 0 0 0 0 0 -5.9611 6.5226 -0.4177 H 0 0 0 0 0 0 -1.0223 7.5142 0.6274 H 0 0 0 0 0 0 2.2777 4.5043 0.0176 H 0 0 0 0 0 0 4.0995 5.0403 1.6033 H 0 0 0 0 0 0 3.5764 6.0349 3.8233 H 0 0 0 0 0 0 1.2134 6.4817 4.4570 H 0 0 0 0 0 0 -0.6166 5.9489 2.9036 H 0 0 0 0 0 0 -4.5753 4.9995 1.6692 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 10 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 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 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 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 38 1 0 0 0 M CHG 2 8 1 19 -1 M END > ZINC00195023 > 2_S_10_7_3_1 > 7_S_20_8_2_6 > 86.9555 > 0.000126847 > 1 > 2_S_10_7_3_1 > 7_S_20_8_2_6 > 2_S_10_7_3_1 > 7_S_20_8_2_6 > ZINC00195023-292 $$$$ ZINC00195024 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.0993 1.0946 1.5240 C 0 0 0 0 0 0 -0.6875 1.7597 1.3955 C 0 0 1 0 0 0 0.0543 1.1024 0.2145 C 0 0 0 0 0 0 -0.6891 1.4421 -1.1129 C 0 0 0 0 0 0 -1.1182 2.9358 -1.2733 C 0 0 0 0 0 0 -1.6248 3.6399 0.0273 C 0 0 0 0 0 0 -0.6809 3.2914 1.1944 C 0 0 1 0 0 0 -1.0106 3.7702 2.5673 N 0 3 0 0 0 0 -0.5725 2.8214 3.3948 C 0 0 0 0 0 0 -0.0872 1.6983 2.7084 N 0 0 0 0 0 0 -0.6163 2.8876 4.9195 C 0 0 0 0 0 0 -1.6647 3.2617 5.4455 O 0 0 0 0 0 0 0.5378 2.3490 5.7076 C 0 0 0 0 0 0 1.8343 2.1858 5.1563 C 0 0 0 0 0 0 2.8840 1.6624 5.9364 C 0 0 0 0 0 0 2.6549 1.2977 7.2758 C 0 0 0 0 0 0 1.3754 1.4614 7.8373 C 0 0 0 0 0 0 0.3252 1.9850 7.0582 C 0 0 0 0 0 0 -0.9650 5.0250 2.6594 O 0 5 0 0 0 0 0.5560 3.8289 0.7543 O 0 0 0 0 0 0 -2.0038 0.0345 1.7622 H 0 0 0 0 0 0 -2.7215 1.5379 2.3024 H 0 0 0 0 0 0 -2.6943 1.1463 0.6141 H 0 0 0 0 0 0 0.1179 0.0216 0.3435 H 0 0 0 0 0 0 1.0857 1.4540 0.1590 H 0 0 0 0 0 0 -0.0572 1.1613 -1.9564 H 0 0 0 0 0 0 -1.5694 0.8077 -1.2118 H 0 0 0 0 0 0 -0.2560 3.4907 -1.6475 H 0 0 0 0 0 0 -1.8697 3.0244 -2.0583 H 0 0 0 0 0 0 -1.6553 4.7215 -0.1151 H 0 0 0 0 0 0 -2.6508 3.3557 0.2542 H 0 0 0 0 0 0 -0.0461 0.8238 3.2091 H 0 0 0 0 0 0 2.0513 2.4720 4.1367 H 0 0 0 0 0 0 3.8698 1.5475 5.5082 H 0 0 0 0 0 0 3.4619 0.9004 7.8747 H 0 0 0 0 0 0 1.1990 1.1896 8.8683 H 0 0 0 0 0 0 -0.6512 2.1087 7.5073 H 0 0 0 0 0 0 0.5585 4.6500 1.2496 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 10 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 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 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 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 38 1 0 0 0 M CHG 2 8 1 19 -1 M END > ZINC00195024 > 2_R_10_7_3_1 > 7_S_20_8_2_6 > 100.884 > 6.8081e-05 > 1 > 2_R_10_7_3_1 > 7_S_20_8_2_6 > 2_R_10_7_3_1 > 7_S_20_8_2_6 > ZINC00195024-293 $$$$ ZINC00195027 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.5858 2.3162 -1.6080 C 0 0 0 0 0 0 -3.4836 2.5001 -0.0563 C 0 0 2 0 0 0 -4.8977 2.3729 0.5435 C 0 0 0 0 0 0 -5.7760 3.5580 0.0387 C 0 0 0 0 0 0 -5.0916 4.9625 0.0804 C 0 0 0 0 0 0 -3.5709 4.9903 -0.2843 C 0 0 0 0 0 0 -2.8552 3.8263 0.4287 C 0 0 2 0 0 0 -1.4073 3.5789 0.1520 N 0 3 0 0 0 0 -1.2337 2.2575 0.2104 C 0 0 0 0 0 0 -2.4540 1.5945 0.3919 N 0 0 0 0 0 0 0.0625 1.4400 0.1139 C 0 0 0 0 0 0 -0.0717 0.2342 0.3514 O 0 0 0 0 0 0 1.3903 2.0143 -0.2759 C 0 0 0 0 0 0 1.5478 3.2028 -1.0314 C 0 0 0 0 0 0 2.8311 3.6764 -1.3680 C 0 0 0 0 0 0 3.9765 2.9670 -0.9644 C 0 0 0 0 0 0 3.8371 1.7802 -0.2233 C 0 0 0 0 0 0 2.5539 1.3089 0.1158 C 0 0 0 0 0 0 -0.6680 4.5406 0.4834 O 0 5 0 0 0 0 -3.0794 4.1302 1.7968 O 0 0 0 0 0 0 -2.6367 2.4515 -2.1274 H 0 0 0 0 0 0 -3.9376 1.3127 -1.8512 H 0 0 0 0 0 0 -4.2797 3.0033 -2.0884 H 0 0 0 0 0 0 -4.8601 2.3793 1.6340 H 0 0 0 0 0 0 -5.3556 1.4218 0.2704 H 0 0 0 0 0 0 -6.6959 3.5931 0.6238 H 0 0 0 0 0 0 -6.1107 3.3568 -0.9784 H 0 0 0 0 0 0 -5.2065 5.3572 1.0915 H 0 0 0 0 0 0 -5.6371 5.6605 -0.5552 H 0 0 0 0 0 0 -3.1270 5.9400 0.0188 H 0 0 0 0 0 0 -3.4238 4.9416 -1.3618 H 0 0 0 0 0 0 -2.4725 0.6030 0.1992 H 0 0 0 0 0 0 0.7027 3.7809 -1.3698 H 0 0 0 0 0 0 2.9346 4.5918 -1.9329 H 0 0 0 0 0 0 4.9597 3.3346 -1.2206 H 0 0 0 0 0 0 4.7143 1.2320 0.0890 H 0 0 0 0 0 0 2.4684 0.3946 0.6874 H 0 0 0 0 0 0 -2.2396 4.5243 2.0297 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 10 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 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 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 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 38 1 0 0 0 M CHG 2 8 1 19 -1 M END > ZINC00195027 > 2_S_10_7_3_1 > 7_R_20_8_2_6 > 94.1918 > 0.000131427 > 1 > 2_S_10_7_3_1 > 7_R_20_8_2_6 > 2_S_10_7_3_1 > 7_R_20_8_2_6 > ZINC00195027-294 $$$$ ZINC00196921 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.3141 1.8274 -0.1363 C 0 0 0 0 0 0 -1.2607 3.2325 -0.0552 C 0 0 0 0 0 0 -0.0172 3.8896 0.0256 C 0 0 0 0 0 0 1.1773 3.1421 0.0274 C 0 0 0 0 0 0 1.1234 1.7328 -0.0478 C 0 0 0 0 0 0 -0.1233 1.0760 -0.1338 C 0 0 0 0 0 0 2.3264 0.9858 -0.0421 N 0 0 0 0 0 0 3.0766 0.7802 1.0549 C 0 0 0 0 0 0 2.7439 0.9229 2.2323 O 0 0 0 0 0 0 4.4490 0.2796 0.6297 C 0 0 1 0 0 0 5.0581 1.1805 0.5272 H 0 0 0 0 0 0 5.2523 -0.7407 1.4477 C 0 0 0 0 0 0 6.4389 -1.2067 0.5965 C 0 0 0 0 0 0 6.5310 -1.0041 -0.7410 C 0 0 0 0 0 0 5.4411 -0.3215 -1.5751 C 0 0 0 0 0 0 4.1523 -0.2890 -0.7424 C 0 0 2 0 0 0 3.7936 -1.3157 -0.6423 H 0 0 0 0 0 0 2.9304 0.5217 -1.1490 C 0 0 0 0 0 0 2.5624 0.6458 -2.3176 O 0 0 0 0 0 0 2.3841 3.7789 0.0924 O 0 0 0 0 0 0 -2.2686 1.3250 -0.2009 H 0 0 0 0 0 0 -2.1753 3.8074 -0.0575 H 0 0 0 0 0 0 0.0064 4.9675 0.0826 H 0 0 0 0 0 0 -0.1709 -0.0013 -0.1966 H 0 0 0 0 0 0 5.6179 -0.2772 2.3650 H 0 0 0 0 0 0 4.6410 -1.5967 1.7367 H 0 0 0 0 0 0 7.2367 -1.7182 1.1171 H 0 0 0 0 0 0 7.4109 -1.3374 -1.2739 H 0 0 0 0 0 0 5.2764 -0.8835 -2.4953 H 0 0 0 0 0 0 5.7619 0.6817 -1.8590 H 0 0 0 0 0 0 2.3020 4.7170 0.1640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 M END > ZINC00196921 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 28.2182 > 0.000117416 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC00196921-295 $$$$ ZINC00198826 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1968 -2.9432 -0.3754 C 0 0 0 0 0 0 1.9835 -1.7170 -0.1942 N 0 0 0 0 0 0 1.3015 -0.4758 -0.1012 C 0 0 0 0 0 0 2.0178 0.6452 0.0637 C 0 0 0 0 0 0 3.4671 0.6638 0.1519 C 0 0 0 0 0 0 4.0587 1.7347 0.3028 O 0 0 0 0 0 0 4.0493 -0.5668 0.0546 N 0 0 0 0 0 0 3.3575 -1.7515 -0.1141 C 0 0 0 0 0 0 3.9626 -2.8235 -0.1917 O 0 0 0 0 0 0 5.5204 -0.6538 0.1339 C 0 0 0 0 0 0 1.1478 1.7107 0.1242 N 0 0 0 0 0 0 1.4380 2.6729 0.2266 H 0 0 0 0 0 0 -0.1622 1.2554 -0.0024 C 0 0 0 0 0 0 -0.0730 -0.1123 -0.1487 C 0 0 0 0 0 0 -1.1160 -0.9744 -0.3036 O 0 0 0 0 0 0 -1.2801 2.1995 0.0235 C 0 0 0 0 0 0 -2.4951 1.8884 -0.6258 C 0 0 0 0 0 0 -3.5737 2.7942 -0.6156 C 0 0 0 0 0 0 -3.4502 4.0284 0.0482 C 0 0 0 0 0 0 -2.2472 4.3518 0.7022 C 0 0 0 0 0 0 -1.1705 3.4433 0.6891 C 0 0 0 0 0 0 0.6141 -2.8839 -1.2951 H 0 0 0 0 0 0 1.7980 -3.8512 -0.4453 H 0 0 0 0 0 0 0.5177 -3.0821 0.4662 H 0 0 0 0 0 0 5.8175 -1.2850 0.9730 H 0 0 0 0 0 0 5.9228 -1.1007 -0.7766 H 0 0 0 0 0 0 6.0250 0.3045 0.2651 H 0 0 0 0 0 0 -0.8249 -1.8715 -0.3543 H 0 0 0 0 0 0 -2.6046 0.9451 -1.1411 H 0 0 0 0 0 0 -4.4956 2.5386 -1.1174 H 0 0 0 0 0 0 -4.2777 4.7232 0.0583 H 0 0 0 0 0 0 -2.1513 5.2963 1.2179 H 0 0 0 0 0 0 -0.2631 3.7092 1.2096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00198826 > -1.23454 > 7.85972e-05 > 1 > ZINC00198826-296 $$$$ ZINC00202621 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9413 1.6823 -7.6627 C 0 0 0 0 0 0 -1.1164 1.2008 -6.4879 C 0 0 0 0 0 0 -0.7334 -0.0956 -6.3570 C 0 0 0 0 0 0 0.1399 -0.6276 -5.2152 C 0 0 0 0 0 0 0.8008 0.5689 -4.5218 C 0 0 1 0 0 0 1.5218 1.0042 -5.2172 H 0 0 0 0 0 0 -0.2582 1.5932 -4.1794 C 0 0 2 0 0 0 -1.1161 1.0949 -3.7223 H 0 0 0 0 0 0 -0.7430 2.2802 -5.4617 C 0 0 0 0 0 0 0.4075 2.3514 -3.0417 C 0 0 0 0 0 0 0.1182 3.5102 -2.7410 O 0 0 0 0 0 0 1.3462 1.5668 -2.4836 N 0 0 0 0 0 0 1.5438 0.4470 -3.1993 C 0 0 0 0 0 0 2.2465 -0.5210 -2.9070 O 0 0 0 0 0 0 1.9389 1.8190 -1.2225 C 0 0 0 0 0 0 3.2581 2.3151 -1.1410 C 0 0 0 0 0 0 3.8377 2.5649 0.1177 C 0 0 0 0 0 0 3.1024 2.3181 1.2934 C 0 0 0 0 0 0 1.7878 1.8182 1.2136 C 0 0 0 0 0 0 1.2038 1.5656 -0.0437 C 0 0 0 0 0 0 -0.0663 1.0685 -0.1220 O 0 0 0 0 0 0 -2.1613 0.8714 -8.3578 H 0 0 0 0 0 0 -2.8883 2.0974 -7.3166 H 0 0 0 0 0 0 -1.4053 2.4597 -8.2078 H 0 0 0 0 0 0 -1.0414 -0.8234 -7.0948 H 0 0 0 0 0 0 0.9041 -1.2934 -5.6179 H 0 0 0 0 0 0 -0.4675 -1.2105 -4.5215 H 0 0 0 0 0 0 0.0217 2.9386 -5.8760 H 0 0 0 0 0 0 -1.6141 2.8976 -5.2380 H 0 0 0 0 0 0 3.8273 2.5062 -2.0389 H 0 0 0 0 0 0 4.8469 2.9459 0.1806 H 0 0 0 0 0 0 3.5487 2.5101 2.2582 H 0 0 0 0 0 0 1.2394 1.6300 2.1245 H 0 0 0 0 0 0 -0.4722 0.9608 0.7239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC00202621 > 5_S_13_7_4_6 > 7_S_10_5_9_8 > 23.278 > 9.89376e-05 > 1 > 5_S_13_7_4_6 > 7_S_10_5_9_8 > 5_S_13_7_4_6 > 7_S_10_5_9_8 > ZINC00202621-297 $$$$ ZINC00202959 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.1123 -2.3123 2.3884 C 0 0 0 0 0 0 -3.8452 -2.0045 0.9039 C 0 0 1 0 0 0 -2.8472 -2.3804 0.6695 H 0 0 0 0 0 0 -4.7991 -2.7860 0.0177 C 0 0 0 0 0 0 -5.0378 -2.4340 -1.2533 C 0 0 0 0 0 0 -4.3569 -1.2395 -1.8834 C 0 0 0 0 0 0 -4.1829 -0.0802 -0.8738 C 0 0 1 0 0 0 -5.0845 0.5331 -0.8942 H 0 0 0 0 0 0 -3.8968 -0.4783 0.5932 C 0 0 2 0 0 0 -4.6672 -0.0225 1.2165 H 0 0 0 0 0 0 -2.5896 0.2631 0.8892 C 0 0 0 0 0 0 -2.0058 0.1746 1.9710 O 0 0 0 0 0 0 -2.1783 0.9587 -0.1771 N 0 0 0 0 0 0 -3.0063 0.8277 -1.2188 C 0 0 0 0 0 0 -2.8593 1.3142 -2.3414 O 0 0 0 0 0 0 -1.0710 1.8414 -0.1603 C 0 0 0 0 0 0 0.2153 1.3815 -0.5164 C 0 0 0 0 0 0 1.3079 2.2694 -0.4957 C 0 0 0 0 0 0 1.1166 3.6135 -0.1201 C 0 0 0 0 0 0 -0.1667 4.0730 0.2359 C 0 0 0 0 0 0 -1.2633 3.1881 0.2168 C 0 0 0 0 0 0 -2.5089 3.6299 0.5625 O 0 0 0 0 0 0 -5.1110 -1.9942 2.6896 H 0 0 0 0 0 0 -4.0294 -3.3806 2.5914 H 0 0 0 0 0 0 -3.3958 -1.8080 3.0378 H 0 0 0 0 0 0 -5.2644 -3.6705 0.4308 H 0 0 0 0 0 0 -5.6851 -3.0331 -1.8787 H 0 0 0 0 0 0 -3.3987 -1.5667 -2.2912 H 0 0 0 0 0 0 -4.9520 -0.8950 -2.7303 H 0 0 0 0 0 0 0.3671 0.3517 -0.8049 H 0 0 0 0 0 0 2.2929 1.9185 -0.7680 H 0 0 0 0 0 0 1.9561 4.2931 -0.1047 H 0 0 0 0 0 0 -0.2962 5.1060 0.5218 H 0 0 0 0 0 0 -2.5225 4.5452 0.7947 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 1 0 0 0 2 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 1 0 0 0 6 28 1 0 0 0 6 29 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 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 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 M END > ZINC00202959 > 2_S_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 24.7633 > 0.000101965 > 1 > 2_S_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 2_S_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > ZINC00202959-298 $$$$ ZINC00202989 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2394 -2.2017 -0.0345 C 0 0 0 0 0 0 1.2395 -0.6753 -0.0188 C 0 0 0 0 0 0 2.4181 0.0189 -0.0120 C 0 0 0 0 0 0 2.4395 1.5001 0.0125 C 0 0 0 0 0 0 3.4788 2.1638 0.0350 O 0 0 0 0 0 0 1.2140 2.0848 0.0114 N 0 0 0 0 0 0 0.8614 3.4580 0.0271 C 0 0 0 0 0 0 1.6635 4.6166 0.0388 C 0 0 0 0 0 0 1.0116 5.8711 0.0534 C 0 0 0 0 0 0 -0.4034 5.9534 0.0559 C 0 0 0 0 0 0 -1.1956 4.7829 0.0437 C 0 0 0 0 0 0 -0.5310 3.5464 0.0294 C 0 0 0 0 0 0 -1.0395 2.3108 0.0160 N 0 0 0 0 0 0 -2.0316 2.1056 0.0148 H 0 0 0 0 0 0 0.0006 1.3934 0.0040 C 0 0 0 0 0 0 -0.0333 0.0488 -0.0086 C 0 0 0 0 0 0 -1.2857 -0.6413 -0.0068 C 0 0 0 0 0 0 -2.3159 -1.1698 -0.0062 N 0 0 0 0 0 0 3.7801 -0.6794 0.0013 C 0 0 0 0 0 0 4.2954 -0.8797 -1.4112 C 0 0 0 0 0 0 5.3933 -0.2871 -1.9038 C 0 0 0 0 0 0 0.2584 -2.6237 -0.2510 H 0 0 0 0 0 0 1.9174 -2.5856 -0.7968 H 0 0 0 0 0 0 1.5575 -2.5894 0.9338 H 0 0 0 0 0 0 2.7424 4.5584 0.0367 H 0 0 0 0 0 0 1.6009 6.7771 0.0626 H 0 0 0 0 0 0 -0.8821 6.9219 0.0670 H 0 0 0 0 0 0 -2.2739 4.8423 0.0454 H 0 0 0 0 0 0 4.4977 -0.0977 0.5829 H 0 0 0 0 0 0 3.7292 -1.6462 0.5003 H 0 0 0 0 0 0 3.7266 -1.5451 -2.0451 H 0 0 0 0 0 0 5.9838 0.3887 -1.3011 H 0 0 0 0 0 0 5.7172 -0.4660 -2.9188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00202989 > 91.1006 > 0.000103437 > 1 > ZINC00202989-299 $$$$ ZINC00203466 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6740 -0.8900 5.9765 C 0 0 0 0 0 0 2.0731 0.1232 5.1835 O 0 0 0 0 0 0 1.2486 -0.2634 4.1502 C 0 0 0 0 0 0 0.9638 -1.6112 3.8172 C 0 0 0 0 0 0 0.1076 -1.9138 2.7403 C 0 0 0 0 0 0 -0.4744 -0.8774 1.9814 C 0 0 0 0 0 0 -0.1957 0.4647 2.3093 C 0 0 0 0 0 0 0.6605 0.7643 3.3864 C 0 0 0 0 0 0 -1.3648 -1.1761 0.8466 C 0 0 0 0 0 0 -1.3385 -2.1758 -0.0501 C 0 0 0 0 0 0 -2.4582 -2.0185 -0.8455 N 0 0 0 0 0 0 -2.6724 -2.5993 -1.6392 H 0 0 0 0 0 0 -3.1911 -0.9926 -0.4183 C 0 0 0 0 0 0 -4.2496 -0.5997 -0.8878 O 0 0 0 0 0 0 -2.5392 -0.4814 0.6239 N 0 0 0 0 0 0 -2.8505 0.2952 1.1837 H 0 0 0 0 0 0 -0.3104 -3.1939 -0.3265 C 0 0 0 0 0 0 1.0630 -2.8849 -0.2196 C 0 0 0 0 0 0 2.0319 -3.8735 -0.4800 C 0 0 0 0 0 0 1.6322 -5.1726 -0.8487 C 0 0 0 0 0 0 0.2628 -5.4837 -0.9577 C 0 0 0 0 0 0 -0.7076 -4.4962 -0.6975 C 0 0 0 0 0 0 1.9228 -1.5016 6.4781 H 0 0 0 0 0 0 3.3234 -1.5312 5.3791 H 0 0 0 0 0 0 3.2888 -0.4258 6.7476 H 0 0 0 0 0 0 1.3886 -2.4330 4.3725 H 0 0 0 0 0 0 -0.1018 -2.9471 2.5038 H 0 0 0 0 0 0 -0.6281 1.2696 1.7329 H 0 0 0 0 0 0 0.8728 1.7948 3.6313 H 0 0 0 0 0 0 1.3799 -1.8894 0.0570 H 0 0 0 0 0 0 3.0824 -3.6337 -0.3987 H 0 0 0 0 0 0 2.3762 -5.9304 -1.0491 H 0 0 0 0 0 0 -0.0434 -6.4809 -1.2397 H 0 0 0 0 0 0 -1.7562 -4.7449 -0.7754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00203466 > 13.5567 > 0.000122473 > 1 > ZINC00203466-300 $$$$ ZINC00204973 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2570 3.2789 6.8937 C 0 0 0 0 0 0 -1.2284 2.8911 5.4503 C 0 0 0 0 0 0 -0.0730 2.5933 4.6824 C 0 0 0 0 0 0 -0.5317 2.2959 3.4293 C 0 0 0 0 0 0 0.0783 1.9404 2.2911 N 0 0 0 0 0 0 -0.6591 1.7067 1.2037 C 0 0 0 0 0 0 -2.0884 1.8242 1.2273 C 0 0 0 0 0 0 -2.7007 2.1989 2.4086 C 0 0 0 0 0 0 -1.9264 2.4295 3.5024 N 0 0 0 0 0 0 -2.3445 2.7954 4.7629 N 0 0 0 0 0 0 -4.0348 2.3424 2.5317 N 0 0 0 0 0 0 -2.8817 1.5524 0.0141 C 0 0 0 0 0 0 -3.3282 2.6127 -0.8038 C 0 0 0 0 0 0 -4.0833 2.3554 -1.9642 C 0 0 0 0 0 0 -4.4006 1.0307 -2.3183 C 0 0 0 0 0 0 -3.9628 -0.0339 -1.5084 C 0 0 0 0 0 0 -3.2081 0.2276 -0.3485 C 0 0 0 0 0 0 0.0641 1.3121 -0.0700 C 0 0 0 0 0 0 -1.8252 2.5582 7.4821 H 0 0 0 0 0 0 -0.2534 3.3315 7.3150 H 0 0 0 0 0 0 -1.7233 4.2550 7.0283 H 0 0 0 0 0 0 0.9548 2.5966 5.0049 H 0 0 0 0 0 0 -4.3961 2.5180 3.4609 H 0 0 0 0 0 0 -4.6685 2.0360 1.8102 H 0 0 0 0 0 0 -3.0928 3.6335 -0.5378 H 0 0 0 0 0 0 -4.4199 3.1758 -2.5814 H 0 0 0 0 0 0 -4.9807 0.8319 -3.2080 H 0 0 0 0 0 0 -4.2069 -1.0519 -1.7753 H 0 0 0 0 0 0 -2.8799 -0.5969 0.2683 H 0 0 0 0 0 0 -0.2079 0.2983 -0.3627 H 0 0 0 0 0 0 1.1457 1.3479 0.0640 H 0 0 0 0 0 0 -0.1979 1.9893 -0.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00204973 > 3.52393 > 9.03891e-05 > 1 > ZINC00204973-301 $$$$ ZINC00205181 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9840 7.9730 0.2670 C 0 0 0 0 0 0 -3.6775 7.4576 0.0826 O 0 0 0 0 0 0 -2.6152 8.1941 0.4679 C 0 0 0 0 0 0 -2.7319 9.3048 0.9865 O 0 0 0 0 0 0 -1.3144 7.4981 0.2056 C 0 0 0 0 0 0 -1.3171 6.0841 0.1682 C 0 0 0 0 0 0 -0.1240 5.3786 -0.0418 C 0 0 0 0 0 0 1.0481 6.0124 -0.2101 N 0 0 0 0 0 0 1.0887 7.3563 -0.1928 C 0 0 0 0 0 0 -0.0670 8.1625 0.0069 C 0 0 0 0 0 0 0.0758 9.5763 -0.0169 C 0 0 0 0 0 0 1.3329 10.1759 -0.2156 C 0 0 0 0 0 0 2.4703 9.3755 -0.3994 C 0 0 0 0 0 0 2.3376 7.9770 -0.3887 C 0 0 0 0 0 0 -0.0812 3.9026 -0.0912 C 0 0 0 0 0 0 -1.1527 3.1631 -0.6430 C 0 0 0 0 0 0 -1.1189 1.7553 -0.6781 C 0 0 0 0 0 0 -0.0088 1.0645 -0.1594 C 0 0 0 0 0 0 1.0678 1.7844 0.3910 C 0 0 0 0 0 0 1.0274 3.1917 0.4239 C 0 0 0 0 0 0 2.1280 1.1307 0.8844 N 0 0 0 0 0 0 -5.1824 8.1602 1.3232 H 0 0 0 0 0 0 -5.1147 8.9063 -0.2823 H 0 0 0 0 0 0 -5.7210 7.2573 -0.0967 H 0 0 0 0 0 0 -2.2306 5.5304 0.3294 H 0 0 0 0 0 0 -0.7634 10.2406 0.1101 H 0 0 0 0 0 0 1.4225 11.2541 -0.2272 H 0 0 0 0 0 0 3.4389 9.8299 -0.5525 H 0 0 0 0 0 0 3.2047 7.3525 -0.5365 H 0 0 0 0 0 0 -2.0065 3.6803 -1.0551 H 0 0 0 0 0 0 -1.9439 1.2044 -1.1051 H 0 0 0 0 0 0 0.0066 -0.0152 -0.1893 H 0 0 0 0 0 0 1.8496 3.7488 0.8492 H 0 0 0 0 0 0 2.2474 0.1431 0.7140 H 0 0 0 0 0 0 2.9668 1.6379 1.1278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00205181 > -32.3846 > 7.70834e-05 > 1 > ZINC00205181-302 $$$$ ZINC00205289 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8064 4.7449 0.3388 C 0 0 0 0 0 0 1.3492 4.7424 0.1701 N 0 0 0 0 0 0 0.6649 3.5069 0.0828 C 0 0 0 0 0 0 1.1128 2.2173 0.1175 C 0 0 0 0 0 0 -0.0196 1.4138 -0.0141 N 0 0 0 0 0 0 -1.1484 2.2275 -0.1297 C 0 0 0 0 0 0 -0.7199 3.5226 -0.0713 C 0 0 0 0 0 0 -1.4677 4.7757 -0.1482 C 0 0 0 0 0 0 -2.6946 4.7638 -0.2730 O 0 0 0 0 0 0 -0.7075 5.9084 -0.0773 N 0 0 0 0 0 0 0.6657 5.9295 0.0661 C 0 0 0 0 0 0 1.2803 6.9998 0.0999 O 0 0 0 0 0 0 -1.3851 7.2178 -0.1640 C 0 0 0 0 0 0 -0.0247 0.0010 -0.0289 C 0 0 0 0 0 0 1.0005 -0.7064 -0.6937 C 0 0 0 0 0 0 0.9952 -2.1151 -0.7095 C 0 0 0 0 0 0 -0.0358 -2.8215 -0.0589 C 0 0 0 0 0 0 -1.0592 -2.1200 0.6052 C 0 0 0 0 0 0 -1.0555 -0.7118 0.6203 C 0 0 0 0 0 0 -0.0532 -4.1837 -0.0658 O 0 0 0 0 0 0 3.2921 4.9734 -0.6105 H 0 0 0 0 0 0 3.1192 5.4980 1.0644 H 0 0 0 0 0 0 3.1916 3.7909 0.6957 H 0 0 0 0 0 0 2.1009 1.7942 0.2269 H 0 0 0 0 0 0 -2.1428 1.8213 -0.2502 H 0 0 0 0 0 0 -1.1690 7.8162 0.7226 H 0 0 0 0 0 0 -1.0266 7.7709 -1.0335 H 0 0 0 0 0 0 -2.4713 7.1654 -0.2487 H 0 0 0 0 0 0 1.7887 -0.1720 -1.2028 H 0 0 0 0 0 0 1.7850 -2.6410 -1.2252 H 0 0 0 0 0 0 -1.8480 -2.6634 1.1051 H 0 0 0 0 0 0 -1.8419 -0.1846 1.1398 H 0 0 0 0 0 0 0.6642 -4.5778 -0.5374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00205289 > 12.7026 > 9.58746e-05 > 1 > ZINC00205289-303 $$$$ ZINC00205745 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.2116 6.2656 -1.4324 C 0 0 0 0 0 0 -0.5005 5.1439 -0.7387 C 0 0 0 0 0 0 -0.0529 3.8070 -0.5219 C 0 0 0 0 0 0 -1.1008 3.2366 0.1228 C 0 0 0 0 0 0 -2.0975 4.1623 0.2881 N 0 0 0 0 0 0 -2.9965 4.0327 0.7327 H 0 0 0 0 0 0 -1.7197 5.3490 -0.2381 N 0 0 0 0 0 0 -1.1149 1.9373 0.4952 N 0 0 0 0 0 0 -0.0332 1.1441 0.4033 C 0 0 0 0 0 0 -0.0981 -0.0505 0.6759 O 0 0 0 0 0 0 1.3145 1.7781 -0.0123 C 0 0 0 0 0 0 1.2014 3.0613 -0.8856 C 0 0 1 0 0 0 2.0639 3.6869 -0.6542 H 0 0 0 0 0 0 1.2437 2.7574 -2.3799 C 0 0 0 0 0 0 0.1610 2.1170 -3.0232 C 0 0 0 0 0 0 0.2115 1.8428 -4.4033 C 0 0 0 0 0 0 1.3464 2.2056 -5.1554 C 0 0 0 0 0 0 1.4023 1.9341 -6.5381 C 0 0 0 0 0 0 2.5401 2.2993 -7.2840 C 0 0 0 0 0 0 3.6246 2.9363 -6.6501 C 0 0 0 0 0 0 3.5736 3.2097 -5.2692 C 0 0 0 0 0 0 2.4367 2.8465 -4.5177 C 0 0 0 0 0 0 2.3806 3.1181 -3.1354 C 0 0 0 0 0 0 0.8348 5.8904 -2.2441 H 0 0 0 0 0 0 -0.4939 6.9774 -1.8617 H 0 0 0 0 0 0 0.8527 6.8079 -0.7383 H 0 0 0 0 0 0 -1.9709 1.5224 0.8258 H 0 0 0 0 0 0 1.7932 2.0488 0.9289 H 0 0 0 0 0 0 1.9668 1.0380 -0.4772 H 0 0 0 0 0 0 -0.7178 1.8353 -2.4626 H 0 0 0 0 0 0 -0.6253 1.3539 -4.8802 H 0 0 0 0 0 0 0.5749 1.4455 -7.0314 H 0 0 0 0 0 0 2.5805 2.0899 -8.3431 H 0 0 0 0 0 0 4.4968 3.2154 -7.2234 H 0 0 0 0 0 0 4.4102 3.6982 -4.7916 H 0 0 0 0 0 0 3.2156 3.6060 -2.6545 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 12 1 0 0 0 3 4 2 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 1 0 0 0 8 27 1 0 0 0 9 10 2 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 14 1 0 0 0 14 23 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 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 1 0 0 0 23 36 1 0 0 0 M END > ZINC00205745 > 12_S_3_14_11_13 > -0.142651 > 0.000101912 > 1 > 12_S_3_14_11_13 > 12_S_3_14_11_13 > ZINC00205745-304 $$$$ ZINC00205745 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1487 6.3114 -1.4540 C 0 0 0 0 0 0 -0.5024 5.1546 -0.7744 C 0 0 0 0 0 0 -0.0683 3.8784 -0.5474 C 0 0 0 0 0 0 -1.1578 3.2680 0.1188 C 0 0 0 0 0 0 -2.1944 4.0588 0.3094 N 0 0 0 0 0 0 -2.3706 6.0398 -0.2527 H 0 0 0 0 0 0 -1.7758 5.2213 -0.2388 N 0 0 0 0 0 0 -1.0971 1.9142 0.4814 N 0 0 0 0 0 0 0.0219 1.1786 0.3893 C 0 0 0 0 0 0 0.0184 -0.0248 0.6346 O 0 0 0 0 0 0 1.3418 1.8856 0.0132 C 0 0 0 0 0 0 1.1945 3.1382 -0.8935 C 0 0 1 0 0 0 2.0477 3.7837 -0.6835 H 0 0 0 0 0 0 1.2406 2.7963 -2.3799 C 0 0 0 0 0 0 0.1493 2.1632 -3.0163 C 0 0 0 0 0 0 0.2041 1.8546 -4.3889 C 0 0 0 0 0 0 1.3517 2.1753 -5.1407 C 0 0 0 0 0 0 1.4120 1.8690 -6.5159 C 0 0 0 0 0 0 2.5629 2.1914 -7.2614 C 0 0 0 0 0 0 3.6562 2.8202 -6.6346 C 0 0 0 0 0 0 3.6009 3.1282 -5.2610 C 0 0 0 0 0 0 2.4509 2.8080 -4.5100 C 0 0 0 0 0 0 2.3905 3.1139 -3.1350 C 0 0 0 0 0 0 -0.5699 6.8702 -2.0538 H 0 0 0 0 0 0 0.5889 6.9918 -0.7250 H 0 0 0 0 0 0 0.9419 5.9719 -2.1208 H 0 0 0 0 0 0 -1.9436 1.4741 0.8030 H 0 0 0 0 0 0 1.7674 2.2021 0.9655 H 0 0 0 0 0 0 2.0525 1.1752 -0.4106 H 0 0 0 0 0 0 -0.7396 1.9119 -2.4563 H 0 0 0 0 0 0 -0.6392 1.3706 -4.8595 H 0 0 0 0 0 0 0.5781 1.3855 -7.0034 H 0 0 0 0 0 0 2.6067 1.9547 -8.3146 H 0 0 0 0 0 0 4.5387 3.0656 -7.2074 H 0 0 0 0 0 0 4.4448 3.6091 -4.7886 H 0 0 0 0 0 0 3.2328 3.5940 -2.6591 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 7 1 0 0 0 3 12 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 1 0 0 0 8 27 1 0 0 0 9 10 2 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 14 1 0 0 0 14 23 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 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 1 0 0 0 23 36 1 0 0 0 M END > ZINC00205745 > 12_S_3_14_11_13 > -7.11266 > 0.000162437 > 1 > 12_S_3_14_11_13 > 12_S_3_14_11_13 > ZINC00205745-305 $$$$ ZINC00205745 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1487 6.3114 -1.4540 C 0 0 0 0 0 0 -0.5024 5.1546 -0.7744 C 0 0 0 0 0 0 -0.0683 3.8784 -0.5474 C 0 0 0 0 0 0 -1.1578 3.2680 0.1188 C 0 0 0 0 0 0 -2.1944 4.0588 0.3094 N 0 0 0 0 0 0 -2.3706 6.0398 -0.2527 H 0 0 0 0 0 0 -1.7758 5.2213 -0.2388 N 0 0 0 0 0 0 -1.0971 1.9142 0.4814 N 0 0 0 0 0 0 0.0219 1.1786 0.3893 C 0 0 0 0 0 0 0.0184 -0.0248 0.6346 O 0 0 0 0 0 0 1.3418 1.8856 0.0132 C 0 0 0 0 0 0 1.1945 3.1382 -0.8935 C 0 0 1 0 0 0 2.0477 3.7837 -0.6835 H 0 0 0 0 0 0 1.2406 2.7963 -2.3799 C 0 0 0 0 0 0 0.1493 2.1632 -3.0163 C 0 0 0 0 0 0 0.2041 1.8546 -4.3889 C 0 0 0 0 0 0 1.3517 2.1753 -5.1407 C 0 0 0 0 0 0 1.4120 1.8690 -6.5159 C 0 0 0 0 0 0 2.5629 2.1914 -7.2614 C 0 0 0 0 0 0 3.6562 2.8202 -6.6346 C 0 0 0 0 0 0 3.6009 3.1282 -5.2610 C 0 0 0 0 0 0 2.4509 2.8080 -4.5100 C 0 0 0 0 0 0 2.3905 3.1139 -3.1350 C 0 0 0 0 0 0 -0.5699 6.8702 -2.0538 H 0 0 0 0 0 0 0.5889 6.9918 -0.7250 H 0 0 0 0 0 0 0.9419 5.9719 -2.1208 H 0 0 0 0 0 0 -1.9436 1.4741 0.8030 H 0 0 0 0 0 0 1.7674 2.2021 0.9655 H 0 0 0 0 0 0 2.0525 1.1752 -0.4106 H 0 0 0 0 0 0 -0.7396 1.9119 -2.4563 H 0 0 0 0 0 0 -0.6392 1.3706 -4.8595 H 0 0 0 0 0 0 0.5781 1.3855 -7.0034 H 0 0 0 0 0 0 2.6067 1.9547 -8.3146 H 0 0 0 0 0 0 4.5387 3.0656 -7.2074 H 0 0 0 0 0 0 4.4448 3.6091 -4.7886 H 0 0 0 0 0 0 3.2328 3.5940 -2.6591 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 7 1 0 0 0 3 12 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 1 0 0 0 8 27 1 0 0 0 9 10 2 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 14 1 0 0 0 14 23 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 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 1 0 0 0 23 36 1 0 0 0 M END > ZINC00205745 > 12_S_3_14_11_13 > -7.11266 > 0.000162437 > 1 > 12_S_3_14_11_13 > 12_S_3_14_11_13 > ZINC00205745-306 $$$$ ZINC00206267 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.3578 -2.6788 -1.1956 C 0 0 0 0 0 0 6.6532 -2.3186 0.1207 C 0 0 0 0 0 0 7.4495 -2.7995 1.3428 C 0 0 0 0 0 0 6.3524 -0.8280 0.2025 C 0 0 0 0 0 0 7.4013 0.1168 0.2101 C 0 0 0 0 0 0 7.1182 1.4934 0.2841 C 0 0 0 0 0 0 5.7825 1.9330 0.3524 C 0 0 0 0 0 0 4.7256 1.0007 0.3489 C 0 0 0 0 0 0 5.0147 -0.3826 0.2713 C 0 0 0 0 0 0 3.4258 1.5616 0.4200 N 0 0 0 0 0 0 2.2195 0.9721 0.4392 C 0 0 0 0 0 0 2.0323 -0.2411 0.5064 O 0 0 0 0 0 0 1.0448 1.9052 0.4781 C 0 0 0 0 0 0 -0.1225 1.5498 1.1823 C 0 0 0 0 0 0 -1.2166 2.4350 1.1813 C 0 0 0 0 0 0 -1.1075 3.6375 0.4634 C 0 0 0 0 0 0 -0.0048 3.9817 -0.2286 N 0 0 0 0 0 0 1.0382 3.1263 -0.2274 C 0 0 0 0 0 0 5.4968 3.2694 0.4205 O 0 0 0 0 0 0 8.3303 -2.1939 -1.2808 H 0 0 0 0 0 0 7.5170 -3.7545 -1.2738 H 0 0 0 0 0 0 6.7579 -2.3729 -2.0535 H 0 0 0 0 0 0 5.7010 -2.8519 0.1299 H 0 0 0 0 0 0 6.9140 -2.5783 2.2667 H 0 0 0 0 0 0 7.6101 -3.8773 1.3072 H 0 0 0 0 0 0 8.4273 -2.3217 1.4034 H 0 0 0 0 0 0 8.4286 -0.2126 0.1577 H 0 0 0 0 0 0 7.9346 2.1999 0.2867 H 0 0 0 0 0 0 4.2249 -1.1175 0.2625 H 0 0 0 0 0 0 3.4570 2.5702 0.4544 H 0 0 0 0 0 0 -0.1794 0.6143 1.7206 H 0 0 0 0 0 0 -2.1235 2.1951 1.7162 H 0 0 0 0 0 0 -1.9280 4.3395 0.4413 H 0 0 0 0 0 0 1.8951 3.4383 -0.8070 H 0 0 0 0 0 0 6.2713 3.8114 0.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00206267 > -40.1468 > 6.26734e-05 > 1 > ZINC00206267-307 $$$$ ZINC00206387 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.8472 1.9185 -0.1084 C 0 0 0 0 0 0 3.6997 0.9565 -0.0572 C 0 0 0 0 0 0 2.3035 1.2462 0.0040 C 0 0 0 0 0 0 1.3271 2.2820 0.0448 C 0 0 0 0 0 0 0.0434 1.7770 0.0815 C 0 0 0 0 0 0 0.0238 0.0092 0.0877 S 0 0 0 0 0 0 1.7567 0.0110 0.0318 C 0 0 0 0 0 0 2.7509 -0.9526 -0.0074 N 0 0 0 0 0 0 3.9684 -0.3428 -0.0757 N 0 0 0 0 0 0 2.6465 -2.3661 -0.0067 C 0 0 0 0 0 0 1.6026 -3.0130 0.6918 C 0 0 0 0 0 0 1.5046 -4.4186 0.6844 C 0 0 0 0 0 0 2.4516 -5.1881 -0.0184 C 0 0 0 0 0 0 3.5000 -4.5514 -0.7096 C 0 0 0 0 0 0 3.5982 -3.1460 -0.7013 C 0 0 0 0 0 0 -1.2412 2.5018 0.1447 C 0 0 0 0 0 0 -1.2815 3.6881 0.4438 O 0 0 0 0 0 0 -2.3505 1.8482 -0.1810 N 0 0 0 0 0 0 5.5253 1.7618 0.7305 H 0 0 0 0 0 0 5.4190 1.7950 -1.0281 H 0 0 0 0 0 0 4.4992 2.9504 -0.0676 H 0 0 0 0 0 0 1.5753 3.3333 0.0425 H 0 0 0 0 0 0 0.8806 -2.4389 1.2514 H 0 0 0 0 0 0 0.7061 -4.9071 1.2237 H 0 0 0 0 0 0 2.3782 -6.2662 -0.0222 H 0 0 0 0 0 0 4.2321 -5.1387 -1.2447 H 0 0 0 0 0 0 4.4061 -2.6622 -1.2315 H 0 0 0 0 0 0 -2.3146 0.8805 -0.4544 H 0 0 0 0 0 0 -3.2177 2.3602 -0.1542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00206387 > -11.9371 > 0.000151221 > 1 > ZINC00206387-308 $$$$ ZINC00208633 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7477 -0.7468 0.0224 C 0 0 0 0 0 0 -2.4546 0.0429 0.0284 C 0 0 0 0 0 0 -2.4251 1.3957 0.0637 C 0 0 0 0 0 0 -1.1422 2.0878 0.0673 C 0 0 0 0 0 0 -1.0020 3.3120 0.0979 O 0 0 0 0 0 0 0.0459 1.2696 0.0321 N 0 0 0 0 0 0 -0.0327 -0.1067 -0.0033 C 0 0 0 0 0 0 -1.2891 -0.7164 -0.0049 N 0 0 0 0 0 0 -1.3614 -1.7245 -0.0307 H 0 0 0 0 0 0 1.2417 -0.5913 -0.0306 C 0 0 0 0 0 0 2.0604 0.5814 -0.0091 C 0 0 0 0 0 0 1.3305 1.6921 0.0285 N 0 0 0 0 0 0 3.5303 0.6650 -0.0237 C 0 0 0 0 0 0 4.3129 -0.5103 -0.0637 C 0 0 0 0 0 0 5.7205 -0.4424 -0.0780 C 0 0 0 0 0 0 6.3789 0.8111 -0.0525 C 0 0 0 0 0 0 5.5989 1.9823 -0.0127 C 0 0 0 0 0 0 4.1924 1.9133 0.0016 C 0 0 0 0 0 0 7.7470 0.9714 -0.0640 O 0 0 0 0 0 0 8.5580 -0.1933 -0.1039 C 0 0 0 0 0 0 -4.3299 -0.5253 0.9179 H 0 0 0 0 0 0 -4.3501 -0.4788 -0.8466 H 0 0 0 0 0 0 -3.5742 -1.8231 -0.0079 H 0 0 0 0 0 0 -3.3360 1.9745 0.0894 H 0 0 0 0 0 0 1.5483 -1.6244 -0.0614 H 0 0 0 0 0 0 3.8404 -1.4800 -0.0838 H 0 0 0 0 0 0 6.2731 -1.3685 -0.1087 H 0 0 0 0 0 0 6.0860 2.9462 0.0071 H 0 0 0 0 0 0 3.6216 2.8307 0.0323 H 0 0 0 0 0 0 8.3952 -0.8225 0.7721 H 0 0 0 0 0 0 8.3748 -0.7756 -1.0079 H 0 0 0 0 0 0 9.6078 0.0998 -0.1082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00208633 > 17.644 > 7.19937e-05 > 1 > ZINC00208633-309 $$$$ ZINC00208634 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2081 -4.7274 -1.4756 C 0 0 0 0 0 0 1.0417 -4.1663 -0.0558 C 0 0 0 0 0 0 0.6125 -2.7015 -0.0494 C 0 0 0 0 0 0 -0.6892 -2.3052 -0.0147 C 0 0 0 0 0 0 -1.0601 -0.9643 0.0046 N 0 0 0 0 0 0 -2.0433 -0.7311 0.0249 H 0 0 0 0 0 0 -0.1064 0.0513 0.0004 C 0 0 0 0 0 0 -0.1896 1.4122 0.0174 C 0 0 0 0 0 0 1.1737 1.8438 0.0014 C 0 0 0 0 0 0 2.0150 0.8144 -0.0233 N 0 0 0 0 0 0 1.2275 -0.2860 -0.0245 N 0 0 0 0 0 0 1.6535 -1.6642 -0.0481 C 0 0 0 0 0 0 2.8692 -1.8778 -0.0683 O 0 0 0 0 0 0 1.6923 3.2217 0.0095 C 0 0 0 0 0 0 0.8012 4.3192 0.0363 C 0 0 0 0 0 0 1.2878 5.6416 0.0442 C 0 0 0 0 0 0 2.6740 5.8829 0.0255 C 0 0 0 0 0 0 3.5722 4.8001 -0.0012 C 0 0 0 0 0 0 3.0836 3.4789 -0.0091 C 0 0 0 0 0 0 -1.8622 -3.2701 -0.0014 C 0 0 0 0 0 0 1.9762 -4.1828 -2.0265 H 0 0 0 0 0 0 1.5060 -5.7758 -1.4460 H 0 0 0 0 0 0 0.2791 -4.6621 -2.0424 H 0 0 0 0 0 0 1.9778 -4.2741 0.4950 H 0 0 0 0 0 0 0.3157 -4.7672 0.4908 H 0 0 0 0 0 0 -1.0841 2.0136 0.0384 H 0 0 0 0 0 0 -0.2655 4.1577 0.0510 H 0 0 0 0 0 0 0.5969 6.4720 0.0647 H 0 0 0 0 0 0 3.0487 6.8964 0.0315 H 0 0 0 0 0 0 4.6375 4.9797 -0.0157 H 0 0 0 0 0 0 3.7865 2.6577 -0.0297 H 0 0 0 0 0 0 -2.8222 -2.7553 -0.0518 H 0 0 0 0 0 0 -1.8066 -3.9497 -0.8526 H 0 0 0 0 0 0 -1.8535 -3.8672 0.9113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00208634 > 28.2852 > 7.74396e-05 > 1 > ZINC00208634-310 $$$$ ZINC00208643 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1143 -0.1114 0.0969 C 0 0 0 0 0 0 -0.0902 1.4236 0.0567 C 0 0 0 0 0 0 1.3271 1.9874 -0.0020 C 0 0 0 0 0 0 1.9716 2.2638 -1.1684 C 0 0 0 0 0 0 3.2576 2.7909 -1.2001 N 0 0 0 0 0 0 3.6868 3.0089 -2.0889 H 0 0 0 0 0 0 3.9579 3.0701 -0.0281 C 0 0 0 0 0 0 5.1968 3.5754 0.2416 C 0 0 0 0 0 0 5.2644 3.6272 1.6641 C 0 0 0 0 0 0 4.1546 3.1743 2.2319 N 0 0 0 0 0 0 3.3525 2.8303 1.1888 N 0 0 0 0 0 0 2.0193 2.2816 1.2611 C 0 0 0 0 0 0 1.5489 2.0943 2.3870 O 0 0 0 0 0 0 6.2455 3.9879 -0.7073 C 0 0 0 0 0 0 6.4605 3.2792 -1.9115 C 0 0 0 0 0 0 7.4644 3.6780 -2.8151 C 0 0 0 0 0 0 8.2704 4.7939 -2.5245 C 0 0 0 0 0 0 8.0719 5.5052 -1.3271 C 0 0 0 0 0 0 7.0679 5.1018 -0.4255 C 0 0 0 0 0 0 1.3674 2.0273 -2.5417 C 0 0 0 0 0 0 0.4006 -0.4901 0.9808 H 0 0 0 0 0 0 -1.1390 -0.4825 0.1292 H 0 0 0 0 0 0 0.3669 -0.5415 -0.7817 H 0 0 0 0 0 0 -0.6640 1.7747 -0.8002 H 0 0 0 0 0 0 -0.6058 1.8232 0.9317 H 0 0 0 0 0 0 6.0750 3.9660 2.2931 H 0 0 0 0 0 0 5.8662 2.4079 -2.1445 H 0 0 0 0 0 0 7.6205 3.1238 -3.7295 H 0 0 0 0 0 0 9.0420 5.1010 -3.2160 H 0 0 0 0 0 0 8.6900 6.3616 -1.0989 H 0 0 0 0 0 0 6.9276 5.6641 0.4865 H 0 0 0 0 0 0 0.4937 2.6636 -2.6878 H 0 0 0 0 0 0 2.0723 2.2419 -3.3457 H 0 0 0 0 0 0 1.0528 0.9884 -2.6463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00208643 > 38.9989 > 8.63785e-05 > 1 > ZINC00208643-311 $$$$ ZINC00208677 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.6451 10.2065 0.1171 C 0 0 0 0 0 0 -3.8480 8.9188 0.1000 C 0 0 0 0 0 0 -4.4926 7.6835 0.3087 C 0 0 0 0 0 0 -3.7489 6.4872 0.2948 C 0 0 0 0 0 0 -2.3525 6.5053 0.0736 C 0 0 0 0 0 0 -1.7162 7.7501 -0.1315 C 0 0 0 0 0 0 -2.4564 8.9489 -0.1189 C 0 0 0 0 0 0 -1.5697 5.2584 0.0666 C 0 0 0 0 0 0 -0.1560 5.1609 0.1641 C 0 0 0 0 0 0 0.1129 3.8223 0.1114 C 0 0 0 0 0 0 1.2519 3.1123 0.1527 N 0 0 0 0 0 0 1.1928 1.7822 0.0751 C 0 0 0 0 0 0 -0.0572 1.1130 -0.0535 C 0 0 0 0 0 0 -1.2214 1.8375 -0.0937 C 0 0 0 0 0 0 -1.1384 3.1918 -0.0115 N 0 0 0 0 0 0 -2.1741 4.0935 -0.0414 N 0 0 0 0 0 0 -2.4305 1.2626 -0.2073 N 0 0 0 0 0 0 2.4738 0.9789 0.1256 C 0 0 0 0 0 0 -4.6861 10.6095 1.1292 H 0 0 0 0 0 0 -4.1911 10.9545 -0.5334 H 0 0 0 0 0 0 -5.6656 10.0370 -0.2274 H 0 0 0 0 0 0 -5.5584 7.6451 0.4814 H 0 0 0 0 0 0 -4.2546 5.5467 0.4583 H 0 0 0 0 0 0 -0.6527 7.7923 -0.3079 H 0 0 0 0 0 0 -1.9499 9.8897 -0.2789 H 0 0 0 0 0 0 0.5609 5.9556 0.2664 H 0 0 0 0 0 0 -0.0871 0.0303 -0.1085 H 0 0 0 0 0 0 -2.5577 0.3178 -0.5296 H 0 0 0 0 0 0 -3.2044 1.9059 -0.3315 H 0 0 0 0 0 0 2.5924 0.3954 -0.7872 H 0 0 0 0 0 0 3.3413 1.6322 0.2268 H 0 0 0 0 0 0 2.4610 0.2973 0.9760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00208677 > -16.0635 > 0.000124695 > 1 > ZINC00208677-312 $$$$ ZINC00208683 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4610 0.9268 0.1002 C 0 0 0 0 0 0 1.1894 1.7453 0.0597 C 0 0 0 0 0 0 -0.0685 1.0920 -0.0732 C 0 0 0 0 0 0 -1.2244 1.8300 -0.1049 C 0 0 0 0 0 0 -1.1256 3.1826 -0.0100 N 0 0 0 0 0 0 0.1332 3.7972 0.1172 C 0 0 0 0 0 0 1.2640 3.0739 0.1500 N 0 0 0 0 0 0 -0.1198 5.1385 0.1835 C 0 0 0 0 0 0 -1.5322 5.2531 0.0895 C 0 0 0 0 0 0 -2.1505 4.0969 -0.0289 N 0 0 0 0 0 0 -2.3011 6.5087 0.1103 C 0 0 0 0 0 0 -1.6520 7.7488 -0.0754 C 0 0 0 0 0 0 -2.3779 8.9566 -0.0503 C 0 0 0 0 0 0 -3.7778 8.9475 0.1646 C 0 0 0 0 0 0 -4.4245 7.7108 0.3509 C 0 0 0 0 0 0 -3.6974 6.5049 0.3247 C 0 0 0 0 0 0 -4.5656 10.0769 0.2052 O 0 0 0 0 0 0 -3.9389 11.3373 0.0194 C 0 0 0 0 0 0 -2.4401 1.2701 -0.2228 N 0 0 0 0 0 0 2.5713 0.3507 -0.8184 H 0 0 0 0 0 0 3.3363 1.5689 0.2061 H 0 0 0 0 0 0 2.4418 0.2372 0.9441 H 0 0 0 0 0 0 -0.1108 0.0103 -0.1394 H 0 0 0 0 0 0 0.6079 5.9225 0.2925 H 0 0 0 0 0 0 -0.5876 7.7814 -0.2474 H 0 0 0 0 0 0 -1.8354 9.8770 -0.2001 H 0 0 0 0 0 0 -5.4916 7.6878 0.5162 H 0 0 0 0 0 0 -4.2173 5.5697 0.4728 H 0 0 0 0 0 0 -3.1964 11.5313 0.7946 H 0 0 0 0 0 0 -3.4658 11.4065 -0.9610 H 0 0 0 0 0 0 -4.6902 12.1246 0.0788 H 0 0 0 0 0 0 -2.5840 0.3198 -0.5210 H 0 0 0 0 0 0 -3.2128 1.9178 -0.3297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00208683 > -14.9878 > 0.000127388 > 1 > ZINC00208683-313 $$$$ ZINC00208720 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.0234 10.9621 -4.5944 C 0 0 0 0 0 0 -2.7769 10.8982 -3.2105 C 0 0 0 0 0 0 -2.4519 9.6668 -2.6084 C 0 0 0 0 0 0 -2.3689 8.4835 -3.3800 C 0 0 0 0 0 0 -2.6191 8.5624 -4.7694 C 0 0 0 0 0 0 -2.9443 9.7931 -5.3738 C 0 0 0 0 0 0 -2.0299 7.1927 -2.7583 C 0 0 0 0 0 0 -1.9046 5.9145 -3.3874 C 0 0 0 0 0 0 -1.5791 5.0724 -2.3656 C 0 0 0 0 0 0 -1.3197 3.7042 -2.3011 N 0 0 0 0 0 0 -1.3578 3.1391 -3.1381 H 0 0 0 0 0 0 -1.0052 3.0900 -1.0942 C 0 0 0 0 0 0 -0.9331 3.7756 0.0776 C 0 0 0 0 0 0 -1.1952 5.2175 0.0601 C 0 0 0 0 0 0 -1.1585 5.9568 1.0478 O 0 0 0 0 0 0 -1.5196 5.8205 -1.2105 N 0 0 0 0 0 0 -1.7961 7.1229 -1.4511 N 0 0 0 0 0 0 -0.5842 3.1051 1.4022 C 0 0 0 0 0 0 -0.6654 1.5698 1.3365 C 0 0 0 0 0 0 -0.0264 1.0390 0.0470 C 0 0 0 0 0 0 -0.7436 1.5943 -1.1941 C 0 0 0 0 0 0 -3.2726 11.9065 -5.0563 H 0 0 0 0 0 0 -2.8362 11.7927 -2.6075 H 0 0 0 0 0 0 -2.2653 9.6342 -1.5441 H 0 0 0 0 0 0 -2.5640 7.6788 -5.3864 H 0 0 0 0 0 0 -3.1333 9.8405 -6.4365 H 0 0 0 0 0 0 -2.0347 5.6625 -4.4276 H 0 0 0 0 0 0 0.4259 3.4140 1.6738 H 0 0 0 0 0 0 -1.2439 3.4757 2.1885 H 0 0 0 0 0 0 -1.7096 1.2560 1.3774 H 0 0 0 0 0 0 -0.1794 1.1339 2.2103 H 0 0 0 0 0 0 -0.0495 -0.0513 0.0337 H 0 0 0 0 0 0 1.0262 1.3251 0.0211 H 0 0 0 0 0 0 -0.1683 1.3646 -2.0921 H 0 0 0 0 0 0 -1.7074 1.0941 -1.3000 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00208720 > 26.7938 > 6.64252e-05 > 1 > ZINC00208720-314 $$$$ ZINC00208727 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.0869 -0.0325 0.0899 C 0 0 0 0 0 0 -0.0373 1.2665 -0.4480 C 0 0 0 0 0 0 1.1896 1.9547 -0.5164 C 0 0 0 0 0 0 2.3834 1.3569 -0.0514 C 0 0 0 0 0 0 2.3165 0.0548 0.4931 C 0 0 0 0 0 0 1.0921 -0.6377 0.5620 C 0 0 0 0 0 0 3.6696 2.0719 -0.1203 C 0 0 0 0 0 0 4.7240 2.0227 0.8376 C 0 0 0 0 0 0 5.7517 2.7868 0.4916 N 0 0 0 0 0 0 5.3856 3.3366 -0.6964 N 0 0 0 0 0 0 4.1230 2.9121 -1.0960 C 0 0 0 0 0 0 3.5928 3.3655 -2.3104 N 0 0 0 0 0 0 2.6952 3.0342 -2.6364 H 0 0 0 0 0 0 4.3345 4.2412 -3.0849 C 0 0 0 0 0 0 5.5445 4.6885 -2.7517 C 0 0 0 0 0 0 6.1649 4.2532 -1.5059 C 0 0 0 0 0 0 7.2773 4.5961 -1.0981 O 0 0 0 0 0 0 6.1261 5.6209 -3.7764 C 0 0 0 0 0 0 5.0198 5.6813 -4.8658 C 0 0 0 0 0 0 3.8476 4.7742 -4.4020 C 0 0 0 0 0 0 -1.0275 -0.5619 0.1444 H 0 0 0 0 0 0 -0.9425 1.7379 -0.8029 H 0 0 0 0 0 0 1.2024 2.9585 -0.9149 H 0 0 0 0 0 0 3.2119 -0.4291 0.8563 H 0 0 0 0 0 0 1.0582 -1.6345 0.9778 H 0 0 0 0 0 0 4.7712 1.4707 1.7652 H 0 0 0 0 0 0 6.3203 6.5977 -3.3318 H 0 0 0 0 0 0 7.0637 5.2202 -4.1637 H 0 0 0 0 0 0 5.4103 5.3413 -5.8260 H 0 0 0 0 0 0 4.6779 6.7075 -5.0074 H 0 0 0 0 0 0 3.6650 3.9610 -5.1059 H 0 0 0 0 0 0 2.9258 5.3430 -4.2726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00208727 > 49.8462 > 0.000118172 > 1 > ZINC00208727-315 $$$$ ZINC00209496 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.4471 6.8651 0.5518 C 0 0 0 0 0 0 -3.9723 5.4909 0.1908 C 0 0 0 0 0 0 -4.7245 4.3968 -0.3109 C 0 0 0 0 0 0 -3.8053 3.3954 -0.4664 C 0 0 0 0 0 0 -2.5704 3.8981 -0.0626 N 0 0 0 0 0 0 -2.6961 5.1918 0.3321 N 0 0 0 0 0 0 -1.2922 3.2639 -0.0219 C 0 0 0 0 0 0 -0.1324 4.0585 -0.0367 C 0 0 0 0 0 0 1.1032 3.4023 0.0202 C 0 0 0 0 0 0 1.1590 2.0581 0.0787 N 0 0 0 0 0 0 0.0126 1.4177 0.0862 C 0 0 0 0 0 0 -1.1985 1.9214 0.0470 N 0 0 0 0 0 0 0.0920 0.0656 0.1471 N 0 0 0 0 0 0 2.3967 4.1230 0.0233 C 0 0 0 0 0 0 2.4943 5.4438 0.5216 C 0 0 0 0 0 0 3.7216 6.1364 0.5164 C 0 0 0 0 0 0 4.8776 5.5159 0.0089 C 0 0 0 0 0 0 4.8022 4.2029 -0.4901 C 0 0 0 0 0 0 3.5716 3.5164 -0.4812 C 0 0 0 0 0 0 -4.0242 2.0075 -0.9781 C 0 0 0 0 0 0 -3.9483 7.6217 -0.0539 H 0 0 0 0 0 0 -5.5206 6.9666 0.3950 H 0 0 0 0 0 0 -4.2406 7.0864 1.5990 H 0 0 0 0 0 0 -5.7816 4.3541 -0.5270 H 0 0 0 0 0 0 -0.2096 5.1330 -0.0978 H 0 0 0 0 0 0 0.9803 -0.3062 0.4375 H 0 0 0 0 0 0 -0.7430 -0.4140 0.4357 H 0 0 0 0 0 0 1.6200 5.9327 0.9249 H 0 0 0 0 0 0 3.7752 7.1435 0.9045 H 0 0 0 0 0 0 5.8201 6.0445 0.0044 H 0 0 0 0 0 0 5.6865 3.7196 -0.8798 H 0 0 0 0 0 0 3.5237 2.5083 -0.8676 H 0 0 0 0 0 0 -3.8853 1.2753 -0.1824 H 0 0 0 0 0 0 -5.0344 1.8891 -1.3691 H 0 0 0 0 0 0 -3.3258 1.7721 -1.7815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00209496 > -138.031 > 0.000104936 > 1 > ZINC00209496-316 $$$$ ZINC00209519 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4641 -1.8824 -0.1138 C 0 0 0 0 0 0 1.2347 -0.4017 -0.1057 C 0 0 0 0 0 0 2.1966 0.6434 -0.2164 C 0 0 0 0 0 0 1.4726 1.8041 -0.1544 C 0 0 0 0 0 0 0.1474 1.4016 -0.0121 N 0 0 0 0 0 0 0.0017 0.0576 0.0170 N 0 0 0 0 0 0 -0.9985 2.2885 0.0969 C 0 0 0 0 0 0 -2.2350 1.6591 0.2179 N 0 0 0 0 0 0 -2.2231 0.6503 0.2244 H 0 0 0 0 0 0 -3.4135 2.2946 0.3153 C 0 0 0 0 0 0 -4.4664 1.6702 0.4120 O 0 0 0 0 0 0 -3.3197 3.7493 0.2921 C 0 0 0 0 0 0 -2.1113 4.3573 0.2025 C 0 0 0 0 0 0 -0.9457 3.5860 0.0891 N 0 0 0 0 0 0 -1.9657 5.8265 0.1204 C 0 0 0 0 0 0 -2.9786 6.6277 -0.4551 C 0 0 0 0 0 0 -2.8317 8.0278 -0.5109 C 0 0 0 0 0 0 -1.6753 8.6379 0.0112 C 0 0 0 0 0 0 -0.6641 7.8470 0.5892 C 0 0 0 0 0 0 -0.8094 6.4469 0.6447 C 0 0 0 0 0 0 1.9771 3.2132 -0.2237 C 0 0 0 0 0 0 0.9330 -2.3553 -0.9399 H 0 0 0 0 0 0 2.5227 -2.1182 -0.2201 H 0 0 0 0 0 0 1.1129 -2.3371 0.8125 H 0 0 0 0 0 0 3.2670 0.5511 -0.3266 H 0 0 0 0 0 0 -4.2316 4.3229 0.3603 H 0 0 0 0 0 0 -3.8681 6.1787 -0.8712 H 0 0 0 0 0 0 -3.6071 8.6340 -0.9566 H 0 0 0 0 0 0 -1.5639 9.7119 -0.0317 H 0 0 0 0 0 0 0.2229 8.3136 0.9924 H 0 0 0 0 0 0 -0.0307 5.8500 1.0964 H 0 0 0 0 0 0 1.7396 3.7606 0.6887 H 0 0 0 0 0 0 3.0598 3.2326 -0.3466 H 0 0 0 0 0 0 1.5408 3.7460 -1.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00209519 > -25.9235 > 8.64e-05 > 1 > ZINC00209519-317 $$$$ ZINC00210341 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.1044 -0.8925 -0.0720 C 0 0 0 0 0 0 -7.2272 0.4274 0.4021 C 0 0 0 0 0 0 -6.0978 1.2681 0.4487 C 0 0 0 0 0 0 -4.8325 0.7939 0.0330 C 0 0 0 0 0 0 -4.7227 -0.5290 -0.4585 C 0 0 0 0 0 0 -5.8522 -1.3695 -0.5040 C 0 0 0 0 0 0 -3.7131 1.6784 0.0533 N 0 0 0 0 0 0 -2.5470 1.3002 0.6728 C 0 0 0 0 0 0 -2.3812 0.2024 1.2118 O 0 0 0 0 0 0 -1.4728 2.3109 0.6319 C 0 0 0 0 0 0 -1.6187 3.5190 0.0240 C 0 0 0 0 0 0 -2.9223 3.7713 -0.5747 C 0 0 0 0 0 0 -3.8857 2.9163 -0.5503 N 0 0 0 0 0 0 -0.5981 4.4734 -0.0256 N 0 0 0 0 0 0 0.1452 4.9275 1.1513 C 0 0 0 0 0 0 1.6612 4.7507 0.9558 C 0 0 0 0 0 0 2.1338 5.4430 -0.3318 C 0 0 0 0 0 0 1.2981 4.9611 -1.5279 C 0 0 0 0 0 0 -0.2036 5.1504 -1.2604 C 0 0 0 0 0 0 -0.2839 1.9103 1.2100 N 0 0 0 0 0 0 -7.9701 -1.5382 -0.1064 H 0 0 0 0 0 0 -8.1879 0.7969 0.7297 H 0 0 0 0 0 0 -6.2019 2.2805 0.8106 H 0 0 0 0 0 0 -3.7679 -0.9053 -0.7964 H 0 0 0 0 0 0 -5.7553 -2.3808 -0.8711 H 0 0 0 0 0 0 -3.0405 4.7457 -1.0488 H 0 0 0 0 0 0 -0.0852 5.9796 1.3236 H 0 0 0 0 0 0 -0.1873 4.3977 2.0452 H 0 0 0 0 0 0 1.9066 3.6899 0.9113 H 0 0 0 0 0 0 2.1956 5.1529 1.8170 H 0 0 0 0 0 0 3.1920 5.2433 -0.5030 H 0 0 0 0 0 0 2.0316 6.5237 -0.2252 H 0 0 0 0 0 0 1.5009 3.9062 -1.7178 H 0 0 0 0 0 0 1.5878 5.4999 -2.4305 H 0 0 0 0 0 0 -0.7701 4.7639 -2.1086 H 0 0 0 0 0 0 -0.4420 6.2120 -1.1794 H 0 0 0 0 0 0 -0.2405 0.9232 1.4355 H 0 0 0 0 0 0 0.5576 2.3151 0.8329 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 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 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 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 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00210341 > 61.3993 > 9.7664e-05 > 1 > ZINC00210341-318 $$$$ ZINC00210346 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.9777 -1.1131 0.3544 C 0 0 0 0 0 0 -2.8045 -0.4036 -0.1429 N 0 0 0 0 0 0 -1.9024 -1.2369 -0.9321 C 0 0 0 0 0 0 -2.6658 0.9872 -0.0557 C 0 0 0 0 0 0 -3.8031 1.8862 -0.2184 C 0 0 0 0 0 0 -3.7037 3.1690 -0.1518 N 0 0 0 0 0 0 -2.4727 3.7694 0.0728 N 0 0 0 0 0 0 -1.3226 3.0562 0.3045 C 0 0 0 0 0 0 -0.2474 3.5733 0.6209 O 0 0 0 0 0 0 -1.4720 1.5924 0.1945 C 0 0 0 0 0 0 -0.3103 0.8828 0.4356 N 0 0 0 0 0 0 -2.4476 5.1966 0.1027 C 0 0 0 0 0 0 -3.4149 5.8932 0.8634 C 0 0 0 0 0 0 -3.4347 7.3017 0.8790 C 0 0 0 0 0 0 -2.4940 8.0283 0.1245 C 0 0 0 0 0 0 -1.5368 7.3451 -0.6493 C 0 0 0 0 0 0 -1.5172 5.9368 -0.6659 C 0 0 0 0 0 0 -4.7567 -1.1532 -0.4079 H 0 0 0 0 0 0 -3.7248 -2.1364 0.6355 H 0 0 0 0 0 0 -4.3845 -0.6223 1.2396 H 0 0 0 0 0 0 -1.3016 -0.6302 -1.6116 H 0 0 0 0 0 0 -1.2248 -1.7915 -0.2828 H 0 0 0 0 0 0 -2.4574 -1.9539 -1.5382 H 0 0 0 0 0 0 -4.7617 1.4047 -0.4100 H 0 0 0 0 0 0 -0.4259 -0.0208 0.8646 H 0 0 0 0 0 0 0.4340 1.4522 0.8227 H 0 0 0 0 0 0 -4.1429 5.3451 1.4433 H 0 0 0 0 0 0 -4.1730 7.8238 1.4698 H 0 0 0 0 0 0 -2.5080 9.1086 0.1372 H 0 0 0 0 0 0 -0.8156 7.8996 -1.2319 H 0 0 0 0 0 0 -0.7798 5.4247 -1.2673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00210346 > 61.4216 > 8.23793e-05 > 1 > ZINC00210346-319 $$$$ ZINC00210498 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9960 -2.8736 -8.1412 C 0 0 0 0 0 0 1.4352 -1.5397 -8.0423 C 0 0 0 0 0 0 1.1306 -0.7800 -6.8957 C 0 0 0 0 0 0 0.3744 -1.3422 -5.8414 C 0 0 0 0 0 0 -0.0480 -2.6896 -5.9436 C 0 0 0 0 0 0 0.2560 -3.4485 -7.0906 C 0 0 0 0 0 0 0.1113 -0.5643 -4.6734 N 0 0 0 0 0 0 -1.1666 -0.4710 -4.1823 C 0 0 0 0 0 0 -2.1522 -0.9638 -4.7389 O 0 0 0 0 0 0 -1.2951 0.3168 -2.9411 C 0 0 0 0 0 0 -0.2436 0.9543 -2.3525 C 0 0 0 0 0 0 1.0352 0.8090 -3.0427 C 0 0 0 0 0 0 1.1864 0.1095 -4.1140 N 0 0 0 0 0 0 -0.3799 1.7124 -1.1793 N 0 0 0 0 0 0 0.5546 2.7434 -0.7267 C 0 0 0 0 0 0 0.1369 3.1324 0.6902 C 0 0 0 0 0 0 -0.5092 1.8585 1.2096 C 0 0 0 0 0 0 -1.2003 1.3143 -0.0366 C 0 0 0 0 0 0 -2.5916 0.4052 -2.4693 N 0 0 0 0 0 0 1.2282 -3.4563 -9.0211 H 0 0 0 0 0 0 2.0068 -1.0980 -8.8453 H 0 0 0 0 0 0 1.4748 0.2416 -6.8283 H 0 0 0 0 0 0 -0.6132 -3.1442 -5.1426 H 0 0 0 0 0 0 -0.0798 -4.4727 -7.1621 H 0 0 0 0 0 0 1.8825 1.3279 -2.5979 H 0 0 0 0 0 0 1.5676 2.3415 -0.6970 H 0 0 0 0 0 0 0.5514 3.6046 -1.3965 H 0 0 0 0 0 0 0.9729 3.4718 1.3024 H 0 0 0 0 0 0 -0.6026 3.9335 0.6510 H 0 0 0 0 0 0 -1.1983 2.0295 2.0369 H 0 0 0 0 0 0 0.2579 1.1584 1.5432 H 0 0 0 0 0 0 -2.1921 1.7560 -0.1380 H 0 0 0 0 0 0 -1.3203 0.2308 0.0160 H 0 0 0 0 0 0 -2.8410 1.2833 -2.0444 H 0 0 0 0 0 0 -3.2716 0.0485 -3.1321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00210498 > 69.9602 > 6.26482e-05 > 1 > ZINC00210498-320 $$$$ ZINC00211042 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8696 12.0378 0.5465 C 0 0 0 0 0 0 3.0133 10.8341 0.1971 C 0 0 0 0 0 0 3.4492 9.9427 -0.8042 C 0 0 0 0 0 0 2.6769 8.8176 -1.1470 C 0 0 0 0 0 0 1.4540 8.5632 -0.4836 C 0 0 0 0 0 0 1.0156 9.4637 0.5104 C 0 0 0 0 0 0 1.7862 10.5934 0.8582 C 0 0 0 0 0 0 1.2853 11.5339 1.9400 C 0 0 0 0 0 0 0.6048 7.4631 -0.7862 N 0 0 0 0 0 0 0.8919 6.3141 -1.4227 C 0 0 0 0 0 0 2.0072 5.9966 -1.8247 O 0 0 0 0 0 0 -0.2841 5.4285 -1.5798 C 0 0 0 0 0 0 -1.5983 5.7378 -2.0070 C 0 0 0 0 0 0 -2.3952 4.6954 -2.0652 N 0 0 0 0 0 0 -1.5830 3.6509 -1.7021 N 0 0 0 0 0 0 -0.2625 4.0666 -1.3948 C 0 0 0 0 0 0 0.6620 3.1702 -1.0013 N 0 0 0 0 0 0 0.2955 1.8978 -0.9359 C 0 0 0 0 0 0 -1.0040 1.4282 -1.2360 C 0 0 0 0 0 0 -1.9541 2.3446 -1.6260 C 0 0 0 0 0 0 4.1660 12.0040 1.5950 H 0 0 0 0 0 0 4.7779 12.0684 -0.0559 H 0 0 0 0 0 0 3.3200 12.9623 0.3692 H 0 0 0 0 0 0 4.3820 10.1142 -1.3212 H 0 0 0 0 0 0 3.0417 8.1667 -1.9274 H 0 0 0 0 0 0 0.0804 9.2853 1.0203 H 0 0 0 0 0 0 1.9976 11.5802 2.7641 H 0 0 0 0 0 0 1.1515 12.5390 1.5398 H 0 0 0 0 0 0 0.3280 11.2051 2.3447 H 0 0 0 0 0 0 -0.3274 7.5261 -0.4165 H 0 0 0 0 0 0 -1.9792 6.7121 -2.2814 H 0 0 0 0 0 0 1.0642 1.1963 -0.6250 H 0 0 0 0 0 0 -1.2447 0.3721 -1.1618 H 0 0 0 0 0 0 -2.9808 2.1055 -1.8802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00211042 > -7.70901 > 0.000169865 > 1 > ZINC00211042-321 $$$$ ZINC00211046 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.9718 8.9967 -2.0302 C 0 0 0 0 0 0 2.9086 9.4359 -1.0443 C 0 0 0 0 0 0 2.8904 10.7627 -0.5711 C 0 0 0 0 0 0 1.9047 11.1708 0.3489 C 0 0 0 0 0 0 0.9363 10.2496 0.7974 C 0 0 0 0 0 0 0.9398 8.9164 0.3209 C 0 0 0 0 0 0 1.9384 8.5178 -0.5937 C 0 0 0 0 0 0 0.0116 7.9252 0.7436 N 0 0 0 0 0 0 -1.1952 8.0767 1.3168 C 0 0 0 0 0 0 -1.7357 9.1568 1.5353 O 0 0 0 0 0 0 -1.8452 6.7887 1.6491 C 0 0 0 0 0 0 -1.3073 5.6407 2.2799 C 0 0 0 0 0 0 -2.1797 4.6743 2.4538 N 0 0 0 0 0 0 -3.3453 5.2026 1.9589 N 0 0 0 0 0 0 -3.1780 6.5162 1.4517 C 0 0 0 0 0 0 -4.2187 7.1774 0.9105 N 0 0 0 0 0 0 -5.3940 6.5644 0.8926 C 0 0 0 0 0 0 -5.6178 5.2595 1.3890 C 0 0 0 0 0 0 -4.5526 4.5768 1.9310 C 0 0 0 0 0 0 1.8871 12.5954 0.8635 C 0 0 0 0 0 0 4.8382 8.6029 -1.4984 H 0 0 0 0 0 0 3.5913 8.2195 -2.6935 H 0 0 0 0 0 0 4.2991 9.8334 -2.6482 H 0 0 0 0 0 0 3.6348 11.4684 -0.9117 H 0 0 0 0 0 0 0.2007 10.5827 1.5144 H 0 0 0 0 0 0 1.9622 7.5024 -0.9612 H 0 0 0 0 0 0 0.2654 6.9780 0.5241 H 0 0 0 0 0 0 -0.2895 5.5032 2.6188 H 0 0 0 0 0 0 -6.2170 7.1252 0.4590 H 0 0 0 0 0 0 -6.6048 4.8092 1.3446 H 0 0 0 0 0 0 -4.6007 3.5742 2.3411 H 0 0 0 0 0 0 2.4540 12.6671 1.7918 H 0 0 0 0 0 0 2.3258 13.2799 0.1371 H 0 0 0 0 0 0 0.8654 12.9232 1.0586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00211046 > -5.11099 > 0.000145288 > 1 > ZINC00211046-322 $$$$ ZINC00211050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8854 11.9870 0.6951 C 0 0 0 0 0 0 3.0427 10.7647 0.3955 C 0 0 0 0 0 0 3.6114 9.6560 -0.2586 C 0 0 0 0 0 0 2.8283 8.5216 -0.5403 C 0 0 0 0 0 0 1.4593 8.4824 -0.1792 C 0 0 0 0 0 0 0.8923 9.5983 0.4870 C 0 0 0 0 0 0 1.6848 10.7318 0.7663 C 0 0 0 0 0 0 -0.5688 9.6020 0.9051 C 0 0 0 0 0 0 0.6213 7.3565 -0.4211 N 0 0 0 0 0 0 0.7919 6.3140 -1.2531 C 0 0 0 0 0 0 1.7680 6.1425 -1.9768 O 0 0 0 0 0 0 -0.3430 5.3642 -1.2294 C 0 0 0 0 0 0 -1.7351 5.6142 -1.2954 C 0 0 0 0 0 0 -2.4699 4.5257 -1.2820 N 0 0 0 0 0 0 -1.5429 3.5145 -1.2438 N 0 0 0 0 0 0 -0.2096 3.9964 -1.2123 C 0 0 0 0 0 0 0.8265 3.1385 -1.1538 N 0 0 0 0 0 0 0.5506 1.8418 -1.1498 C 0 0 0 0 0 0 -0.7579 1.3071 -1.1856 C 0 0 0 0 0 0 -1.8189 2.1828 -1.2321 C 0 0 0 0 0 0 3.8117 12.7035 -0.1231 H 0 0 0 0 0 0 3.5522 12.4746 1.6116 H 0 0 0 0 0 0 4.9341 11.7161 0.8213 H 0 0 0 0 0 0 4.6524 9.6652 -0.5473 H 0 0 0 0 0 0 3.3085 7.6879 -1.0294 H 0 0 0 0 0 0 1.2506 11.5843 1.2683 H 0 0 0 0 0 0 -0.7599 8.8115 1.6313 H 0 0 0 0 0 0 -0.8484 10.5506 1.3642 H 0 0 0 0 0 0 -1.2138 9.4500 0.0393 H 0 0 0 0 0 0 -0.2402 7.3565 0.0944 H 0 0 0 0 0 0 -2.2191 6.5791 -1.3594 H 0 0 0 0 0 0 1.4057 1.1731 -1.1121 H 0 0 0 0 0 0 -0.9205 0.2335 -1.1781 H 0 0 0 0 0 0 -2.8633 1.8927 -1.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00211050 > -9.93218 > 5.43129e-05 > 1 > ZINC00211050-323 $$$$ ZINC00211052 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0566 12.1353 1.1795 C 0 0 0 0 0 0 1.6428 10.8626 0.5920 C 0 0 0 0 0 0 3.0270 10.8243 0.3283 C 0 0 0 0 0 0 3.6186 9.6654 -0.1997 C 0 0 0 0 0 0 2.8307 8.5341 -0.4686 C 0 0 0 0 0 0 1.4368 8.5547 -0.2252 C 0 0 0 0 0 0 0.8377 9.7265 0.3112 C 0 0 0 0 0 0 -0.6647 9.7483 0.5803 C 0 0 0 0 0 0 0.6085 7.4179 -0.4493 N 0 0 0 0 0 0 0.7982 6.3645 -1.2630 C 0 0 0 0 0 0 1.7824 6.1968 -1.9768 O 0 0 0 0 0 0 -0.3244 5.4003 -1.2344 C 0 0 0 0 0 0 -1.7189 5.6305 -1.3163 C 0 0 0 0 0 0 -2.4393 4.5326 -1.2926 N 0 0 0 0 0 0 -1.4993 3.5347 -1.2303 N 0 0 0 0 0 0 -0.1729 4.0350 -1.1947 C 0 0 0 0 0 0 0.8740 3.1921 -1.1137 N 0 0 0 0 0 0 0.6154 1.8920 -1.0918 C 0 0 0 0 0 0 -0.6855 1.3392 -1.1307 C 0 0 0 0 0 0 -1.7576 2.1997 -1.2002 C 0 0 0 0 0 0 0.3789 12.6072 0.4676 H 0 0 0 0 0 0 0.5102 11.9195 2.0979 H 0 0 0 0 0 0 1.8360 12.8576 1.4236 H 0 0 0 0 0 0 3.6484 11.6839 0.5344 H 0 0 0 0 0 0 4.6808 9.6382 -0.3931 H 0 0 0 0 0 0 3.3231 7.6534 -0.8530 H 0 0 0 0 0 0 -0.8932 9.1597 1.4689 H 0 0 0 0 0 0 -1.0598 10.7505 0.7332 H 0 0 0 0 0 0 -1.2136 9.3312 -0.2641 H 0 0 0 0 0 0 -0.2614 7.4253 0.0520 H 0 0 0 0 0 0 -2.2152 6.5877 -1.3994 H 0 0 0 0 0 0 1.4790 1.2356 -1.0361 H 0 0 0 0 0 0 -0.8337 0.2638 -1.1079 H 0 0 0 0 0 0 -2.7977 1.8951 -1.2345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00211052 > -8.3161 > 0.000118964 > 1 > ZINC00211052-324 $$$$ ZINC00211493 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.1515 8.1885 0.2730 C 0 0 0 0 0 0 4.7204 8.6768 0.2489 C 0 0 0 0 0 0 4.4193 10.0476 0.3041 C 0 0 0 0 0 0 3.0689 10.4297 0.2808 C 0 0 0 0 0 0 2.0819 9.4311 0.2023 C 0 0 0 0 0 0 2.4697 8.0767 0.1400 C 0 0 0 0 0 0 3.7724 7.7250 0.1815 N 0 0 0 0 0 0 1.4082 7.1451 0.0841 N 0 0 0 0 0 0 1.4229 5.8390 -0.2530 C 0 0 0 0 0 0 2.3937 5.2679 -0.7474 O 0 0 0 0 0 0 0.0956 5.1593 -0.0665 C 0 0 0 0 0 0 -0.0190 3.6588 -0.0202 C 0 0 0 0 0 0 1.0802 2.7584 0.0084 C 0 0 0 0 0 0 0.8813 1.3652 0.0546 C 0 0 0 0 0 0 -0.4196 0.8368 0.0888 C 0 0 0 0 0 0 -1.5231 1.7069 0.0924 C 0 0 0 0 0 0 -1.3309 3.1060 0.0488 C 0 0 0 0 0 0 -2.5217 4.0226 0.1019 C 0 0 0 0 0 0 -2.2252 5.3336 0.1330 N 0 0 0 0 0 0 -0.9707 5.8987 0.0371 N 0 0 0 0 0 0 -3.6760 3.6075 0.1313 O 0 0 0 0 0 0 6.8130 8.9009 -0.2193 H 0 0 0 0 0 0 6.4842 8.0562 1.3021 H 0 0 0 0 0 0 6.2407 7.2311 -0.2420 H 0 0 0 0 0 0 5.2025 10.7891 0.3625 H 0 0 0 0 0 0 2.7932 11.4731 0.3220 H 0 0 0 0 0 0 1.0414 9.7168 0.1794 H 0 0 0 0 0 0 0.5012 7.4969 0.3427 H 0 0 0 0 0 0 2.1027 3.1012 0.0026 H 0 0 0 0 0 0 1.7342 0.7015 0.0664 H 0 0 0 0 0 0 -0.5711 -0.2329 0.1244 H 0 0 0 0 0 0 -2.5237 1.2988 0.1379 H 0 0 0 0 0 0 -2.9966 5.9824 0.1843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 2 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 2 0 0 0 19 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC00211493 > 6.73226 > 0.000217409 > 1 > ZINC00211493-325 $$$$ ZINC00211493 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.1650 8.2700 0.0725 C 0 0 0 0 0 0 4.7186 8.6929 0.2007 C 0 0 0 0 0 0 4.3736 10.0317 0.4468 C 0 0 0 0 0 0 3.0124 10.3553 0.5583 C 0 0 0 0 0 0 2.0588 9.3316 0.4185 C 0 0 0 0 0 0 2.4872 8.0119 0.1645 C 0 0 0 0 0 0 3.8021 7.7156 0.0736 N 0 0 0 0 0 0 1.4592 7.0518 0.0560 N 0 0 0 0 0 0 1.4962 5.7838 -0.3898 C 0 0 0 0 0 0 2.4846 5.2309 -0.8757 O 0 0 0 0 0 0 0.1656 5.0718 -0.2512 C 0 0 0 0 0 0 0.0299 3.6608 -0.0614 C 0 0 0 0 0 0 1.1107 2.7447 0.0572 C 0 0 0 0 0 0 0.8783 1.3696 0.2505 C 0 0 0 0 0 0 -0.4363 0.8808 0.3410 C 0 0 0 0 0 0 -1.5237 1.7678 0.2353 C 0 0 0 0 0 0 -1.2951 3.1523 0.0325 C 0 0 0 0 0 0 -2.3680 4.0696 -0.0704 C 0 0 0 0 0 0 -2.1677 5.3920 -0.2309 N 0 0 0 0 0 0 -0.9292 5.8792 -0.3210 N 0 0 0 0 0 0 -3.6580 3.6336 -0.0311 O 0 0 0 0 0 0 6.7584 9.0566 -0.3929 H 0 0 0 0 0 0 6.5805 8.0557 1.0567 H 0 0 0 0 0 0 6.2528 7.3718 -0.5400 H 0 0 0 0 0 0 5.1320 10.7942 0.5484 H 0 0 0 0 0 0 2.7031 11.3727 0.7478 H 0 0 0 0 0 0 1.0091 9.5726 0.5000 H 0 0 0 0 0 0 0.5272 7.3453 0.3078 H 0 0 0 0 0 0 2.1381 3.0735 0.0000 H 0 0 0 0 0 0 1.7138 0.6880 0.3349 H 0 0 0 0 0 0 -0.6060 -0.1754 0.5000 H 0 0 0 0 0 0 -2.5201 1.3703 0.3378 H 0 0 0 0 0 0 -3.7120 2.7284 -0.2807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 M END > ZINC00211493 > 5.52608 > 3.25111e-05 > 1 > ZINC00211493-326 $$$$ ZINC00212053 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -4.9364 -3.0147 -0.0632 C 0 0 0 0 0 0 -3.6835 -2.2443 0.0160 N 0 0 0 0 0 0 -2.4385 -2.9531 0.0011 C 0 0 0 0 0 0 -2.3851 -4.3618 -0.0870 C 0 0 0 0 0 0 -1.1672 -5.0494 -0.1012 C 0 0 0 0 0 0 0.0524 -4.3574 -0.0279 C 0 0 0 0 0 0 0.0919 -2.9290 0.0638 C 0 0 0 0 0 0 -1.1836 -2.2947 0.0733 C 0 0 0 0 0 0 -1.2555 -0.8100 0.1658 C 0 0 0 0 0 0 -2.4656 -0.1995 0.1753 C 0 0 0 0 0 0 -3.7422 -0.8910 0.1005 C 0 0 0 0 0 0 -4.8049 -0.2695 0.1141 O 0 0 0 0 0 0 -0.0011 -0.0072 0.2473 C 0 0 0 0 0 0 -0.0102 1.4126 0.3376 C 0 0 0 0 0 0 1.1821 2.1547 0.4137 C 0 0 0 0 0 0 2.4197 1.4969 0.4016 C 0 0 0 0 0 0 2.4541 0.0962 0.3132 C 0 0 0 0 0 0 1.2582 -0.6598 0.2362 C 0 0 0 0 0 0 1.3699 -2.1402 0.1446 C 0 0 0 0 0 0 2.4831 -2.6782 0.1370 O 0 0 0 0 0 0 1.1533 -5.1287 -0.0502 N 0 0 0 0 0 0 -5.8455 -2.4120 -0.0468 H 0 0 0 0 0 0 -4.9657 -3.5908 -0.9882 H 0 0 0 0 0 0 -5.0083 -3.7030 0.7791 H 0 0 0 0 0 0 -3.2835 -4.9562 -0.1465 H 0 0 0 0 0 0 -1.1830 -6.1278 -0.1701 H 0 0 0 0 0 0 -2.5621 0.8683 0.2408 H 0 0 0 0 0 0 -0.9200 1.9883 0.3523 H 0 0 0 0 0 0 1.1448 3.2326 0.4814 H 0 0 0 0 0 0 3.3391 2.0621 0.4598 H 0 0 0 0 0 0 3.4162 -0.3977 0.3050 H 0 0 0 0 0 0 1.1210 -6.1356 -0.1154 H 0 0 0 0 0 0 2.0758 -4.7041 -0.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00212053 > 57.3648 > 0.000202062 > 1 > ZINC00212053-327 $$$$ ZINC00215072 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.1403 -2.3191 1.0343 C 0 0 0 0 0 0 -3.1926 -1.2217 0.8185 C 0 0 0 0 0 0 -2.8931 -0.3619 -0.3275 N 0 0 0 0 0 0 -3.0247 -1.0062 -1.6343 C 0 0 0 0 0 0 -1.6675 -1.1124 -2.3361 C 0 0 0 0 0 0 -2.7511 1.0257 -0.1851 C 0 0 0 0 0 0 -3.5613 1.9716 -0.9442 C 0 0 0 0 0 0 -3.4441 3.2498 -0.8327 N 0 0 0 0 0 0 -2.5073 3.7988 0.0307 N 0 0 0 0 0 0 -1.6867 3.0405 0.8286 C 0 0 0 0 0 0 -0.8535 3.5169 1.6045 O 0 0 0 0 0 0 -1.8590 1.5828 0.6786 C 0 0 0 0 0 0 -1.0007 0.8222 1.4476 N 0 0 0 0 0 0 -2.4434 5.2232 0.0862 C 0 0 0 0 0 0 -3.6346 5.9640 0.2621 C 0 0 0 0 0 0 -3.6049 7.3723 0.2811 C 0 0 0 0 0 0 -2.3846 8.0539 0.1124 C 0 0 0 0 0 0 -1.1950 7.3262 -0.0804 C 0 0 0 0 0 0 -1.2244 5.9180 -0.1004 C 0 0 0 0 0 0 -2.3791 -2.9058 1.9214 H 0 0 0 0 0 0 -2.0965 -3.0069 0.1904 H 0 0 0 0 0 0 -1.1446 -1.9023 1.1760 H 0 0 0 0 0 0 -3.2735 -0.6140 1.7215 H 0 0 0 0 0 0 -4.1753 -1.6743 0.6792 H 0 0 0 0 0 0 -3.4473 -2.0056 -1.5206 H 0 0 0 0 0 0 -3.7267 -0.4664 -2.2685 H 0 0 0 0 0 0 -1.2341 -0.1261 -2.5040 H 0 0 0 0 0 0 -0.9599 -1.6893 -1.7406 H 0 0 0 0 0 0 -1.7669 -1.6025 -3.3044 H 0 0 0 0 0 0 -4.2945 1.5345 -1.6205 H 0 0 0 0 0 0 -0.7650 -0.0898 1.0911 H 0 0 0 0 0 0 -0.2468 1.3430 1.8801 H 0 0 0 0 0 0 -4.5759 5.4495 0.3888 H 0 0 0 0 0 0 -4.5196 7.9287 0.4245 H 0 0 0 0 0 0 -2.3612 9.1341 0.1285 H 0 0 0 0 0 0 -0.2576 7.8463 -0.2133 H 0 0 0 0 0 0 -0.3053 5.3708 -0.2532 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 12 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 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 31 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 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00215072 > 49.4881 > 0.000117574 > 1 > ZINC00215072-328 $$$$ ZINC00216506 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.1272 -4.8427 7.1161 C 0 0 0 0 0 0 3.5303 -4.4771 5.8842 O 0 0 0 0 0 0 4.2591 -3.8074 4.9741 C 0 0 0 0 0 0 5.4356 -3.4864 5.1477 O 0 0 0 0 0 0 3.4972 -3.4927 3.7311 C 0 0 0 0 0 0 2.1477 -3.8853 3.5597 C 0 0 0 0 0 0 1.4632 -3.5802 2.3675 C 0 0 0 0 0 0 2.1157 -2.8757 1.3400 C 0 0 0 0 0 0 3.4538 -2.4513 1.5058 C 0 0 0 0 0 0 4.1410 -2.7823 2.6921 C 0 0 0 0 0 0 4.1685 -1.7638 0.4919 N 0 0 0 0 0 0 3.8200 -0.6725 -0.2107 C 0 0 0 0 0 0 4.6570 -0.1227 -0.9228 O 0 0 0 0 0 0 2.4632 -0.0363 -0.0293 C 0 0 0 0 0 0 2.3917 1.3731 0.0618 C 0 0 0 0 0 0 1.1539 2.0298 0.2041 C 0 0 0 0 0 0 -0.0364 1.2818 0.2444 C 0 0 0 0 0 0 0.0149 -0.1198 0.1339 C 0 0 0 0 0 0 1.2529 -0.7773 -0.0117 C 0 0 0 0 0 0 1.2502 -2.5303 -0.1470 S 0 0 0 0 0 0 4.9854 -5.4961 6.9533 H 0 0 0 0 0 0 4.4609 -3.9601 7.6634 H 0 0 0 0 0 0 3.4058 -5.3754 7.7355 H 0 0 0 0 0 0 1.6252 -4.4299 4.3333 H 0 0 0 0 0 0 0.4376 -3.8937 2.2370 H 0 0 0 0 0 0 5.1716 -2.4788 2.8158 H 0 0 0 0 0 0 5.1340 -2.0210 0.3704 H 0 0 0 0 0 0 3.3007 1.9574 0.0206 H 0 0 0 0 0 0 1.1194 3.1077 0.2765 H 0 0 0 0 0 0 -0.9881 1.7818 0.3510 H 0 0 0 0 0 0 -0.8997 -0.6942 0.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC00216506 > 11.7739 > 8.08872e-05 > 1 > ZINC00216506-329 $$$$ ZINC00217234 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2526 2.2359 0.0396 C 0 0 0 0 0 0 0.0300 1.4376 -0.0169 N 0 0 0 0 0 0 -1.1991 2.2247 -0.0860 C 0 0 0 0 0 0 0.0367 0.0777 -0.0047 C 0 0 0 0 0 0 -1.1504 -0.6522 0.2424 C 0 0 0 0 0 0 -1.1439 -2.0597 0.2564 C 0 0 0 0 0 0 0.0530 -2.7662 0.0250 C 0 0 0 0 0 0 1.2472 -2.0570 -0.2267 C 0 0 0 0 0 0 1.2299 -0.6482 -0.2384 C 0 0 0 0 0 0 2.4423 -2.6991 -0.4689 O 0 0 0 0 0 0 2.4833 -4.0630 -0.6260 C 0 0 0 0 0 0 1.4050 -4.8485 -0.4034 C 0 0 0 0 0 0 0.0698 -4.2843 0.0409 C 0 0 1 0 0 0 -0.6608 -4.6092 -0.7011 H 0 0 0 0 0 0 -0.3681 -4.8472 1.3754 C 0 0 0 0 0 0 -1.2072 -5.9767 1.6054 C 0 0 0 0 0 0 -1.3179 -6.1166 2.9596 C 0 0 0 0 0 0 -0.6060 -5.1530 3.5989 O 0 0 0 0 0 0 -0.0357 -4.3945 2.6248 C 0 0 0 0 0 0 1.4501 -6.2615 -0.6007 C 0 0 0 0 0 0 1.5027 -7.4030 -0.7943 N 0 0 0 0 0 0 3.7346 -4.4968 -1.0245 N 0 0 0 0 0 0 1.7513 2.2388 -0.9304 H 0 0 0 0 0 0 1.0541 3.2713 0.3189 H 0 0 0 0 0 0 1.9441 1.8340 0.7816 H 0 0 0 0 0 0 -1.6970 2.2401 0.8843 H 0 0 0 0 0 0 -1.0092 3.2569 -0.3829 H 0 0 0 0 0 0 -1.8878 1.8047 -0.8204 H 0 0 0 0 0 0 -2.0836 -0.1467 0.4378 H 0 0 0 0 0 0 -2.0600 -2.5964 0.4559 H 0 0 0 0 0 0 2.1575 -0.1373 -0.4429 H 0 0 0 0 0 0 -1.6719 -6.6171 0.8692 H 0 0 0 0 0 0 -1.8348 -6.8133 3.6043 H 0 0 0 0 0 0 0.5716 -3.5738 2.9808 H 0 0 0 0 0 0 4.4942 -3.8411 -1.1479 H 0 0 0 0 0 0 3.9712 -5.4710 -1.1629 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 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 2 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 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00217234 > 13_S_12_7_15_14 > 38.6044 > 9.85714e-05 > 1 > 13_S_12_7_15_14 > 13_S_12_7_15_14 > ZINC00217234-330 $$$$ ZINC00217424 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.2113 1.2466 2.5428 C 0 0 0 0 0 0 2.2407 1.9813 1.2074 C 0 0 0 0 0 0 3.3327 2.7061 0.8930 C 0 0 0 0 0 0 3.4410 3.4657 -0.3679 C 0 0 0 0 0 0 4.4328 4.1344 -0.6468 O 0 0 0 0 0 0 2.3622 3.3839 -1.2060 O 0 0 0 0 0 0 1.2428 2.6366 -0.9062 C 0 0 0 0 0 0 1.1264 1.9445 0.2585 C 0 0 0 0 0 0 -0.0547 1.1278 0.5583 C 0 0 0 0 0 0 -0.0290 -0.0450 0.9252 O 0 0 0 0 0 0 -1.2079 1.7955 0.4308 N 0 0 0 0 0 0 -2.5202 1.2212 0.6747 C 0 0 0 0 0 0 -3.6151 2.1243 0.1403 C 0 0 0 0 0 0 -4.6164 2.6177 1.0030 C 0 0 0 0 0 0 -5.6252 3.4650 0.5042 C 0 0 0 0 0 0 -5.6373 3.8214 -0.8582 C 0 0 0 0 0 0 -4.6411 3.3290 -1.7231 C 0 0 0 0 0 0 -3.6322 2.4819 -1.2251 C 0 0 0 0 0 0 0.2437 2.6914 -2.0545 C 0 0 0 0 0 0 2.2528 0.1683 2.3826 H 0 0 0 0 0 0 3.0540 1.5206 3.1784 H 0 0 0 0 0 0 1.2975 1.4747 3.0926 H 0 0 0 0 0 0 4.1756 2.7610 1.5657 H 0 0 0 0 0 0 -1.1772 2.7623 0.1487 H 0 0 0 0 0 0 -2.6012 0.2471 0.1880 H 0 0 0 0 0 0 -2.6464 1.0517 1.7453 H 0 0 0 0 0 0 -4.6156 2.3515 2.0504 H 0 0 0 0 0 0 -6.3910 3.8417 1.1671 H 0 0 0 0 0 0 -6.4125 4.4701 -1.2402 H 0 0 0 0 0 0 -4.6533 3.5988 -2.7694 H 0 0 0 0 0 0 -2.8748 2.1015 -1.8956 H 0 0 0 0 0 0 -0.5710 3.3789 -1.8271 H 0 0 0 0 0 0 0.7300 3.0428 -2.9654 H 0 0 0 0 0 0 -0.1726 1.7058 -2.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00217424 > 20.8757 > 0.000123787 > 1 > ZINC00217424-331 $$$$ ZINC00218237 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.2012 1.4751 -0.2912 C 0 0 0 0 0 0 0.0582 0.8853 -0.4932 C 0 0 0 0 0 0 1.2221 1.6735 -0.4174 C 0 0 0 0 0 0 1.1481 3.0620 -0.1431 C 0 0 0 0 0 0 -0.1196 3.6396 0.0617 C 0 0 0 0 0 0 -1.2879 2.8509 -0.0150 C 0 0 0 0 0 0 -0.2583 5.1199 0.3313 C 0 0 0 0 0 0 1.0037 5.8861 0.8512 C 0 0 0 0 0 0 0.9063 7.3281 0.2465 C 0 0 0 0 0 0 -0.2983 8.1299 0.7733 C 0 0 0 0 0 0 -0.2428 8.2448 2.3023 C 0 0 0 0 0 0 -0.2070 6.8595 2.9614 C 0 0 0 0 0 0 0.9392 5.9867 2.4067 C 0 0 0 0 0 0 2.3333 5.1675 0.4601 C 0 0 0 0 0 0 2.3649 3.8904 -0.0276 C 0 0 0 0 0 0 3.5573 3.2925 -0.4612 N 0 0 0 0 0 0 4.6699 3.9398 -0.4085 C 0 0 0 0 0 0 4.7179 5.2314 0.1022 N 0 0 0 0 0 0 3.6334 5.8737 0.6057 C 0 0 0 0 0 0 3.7930 6.9624 1.1668 O 0 0 0 0 0 0 5.9658 5.8555 0.1695 N 0 0 0 0 0 0 -2.0976 0.8748 -0.3487 H 0 0 0 0 0 0 0.1346 -0.1715 -0.7035 H 0 0 0 0 0 0 2.1777 1.1934 -0.5673 H 0 0 0 0 0 0 -2.2586 3.3013 0.1345 H 0 0 0 0 0 0 -1.1234 5.2755 0.9720 H 0 0 0 0 0 0 -0.5559 5.5271 -0.6358 H 0 0 0 0 0 0 1.7756 7.9374 0.4745 H 0 0 0 0 0 0 0.8735 7.2814 -0.8428 H 0 0 0 0 0 0 -1.2380 7.6714 0.4650 H 0 0 0 0 0 0 -0.2923 9.1277 0.3330 H 0 0 0 0 0 0 -1.1008 8.8102 2.6677 H 0 0 0 0 0 0 0.6446 8.8094 2.5932 H 0 0 0 0 0 0 -1.1698 6.3661 2.8351 H 0 0 0 0 0 0 -0.0821 6.9745 4.0387 H 0 0 0 0 0 0 0.8729 4.9861 2.8366 H 0 0 0 0 0 0 1.8699 6.4053 2.7896 H 0 0 0 0 0 0 5.6243 3.5285 -0.7430 H 0 0 0 0 0 0 6.0944 6.4121 -0.6728 H 0 0 0 0 0 0 5.9250 6.5119 0.9503 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 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 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 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00218237 > 33.2174 > 0.00015257 > 1 > ZINC00218237-332 $$$$ ZINC00218605 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8504 1.1675 8.0044 C 0 0 0 0 0 0 0.2500 1.5188 8.8075 C 0 0 0 0 0 0 1.3632 2.1550 8.2296 C 0 0 0 0 0 0 1.3677 2.4441 6.8501 C 0 0 0 0 0 0 0.2624 2.1153 6.0306 C 0 0 0 0 0 0 -0.8438 1.4582 6.6261 C 0 0 0 0 0 0 0.3892 2.4702 4.5898 C 0 0 0 0 0 0 1.5182 3.0527 4.1153 C 0 0 0 0 0 0 2.6571 3.3558 4.9718 C 0 0 0 0 0 0 3.7038 3.8470 4.5648 O 0 0 0 0 0 0 2.5057 3.0564 6.2721 N 0 0 0 0 0 0 3.2854 3.2734 6.8713 H 0 0 0 0 0 0 -0.7479 2.2524 3.6950 C 0 0 0 0 0 0 -1.9295 2.4287 3.9830 O 0 0 0 0 0 0 -0.3772 1.8377 2.4737 N 0 0 0 0 0 0 -1.2831 1.5702 1.3625 C 0 0 0 0 0 0 -0.6406 0.5678 0.3926 C 0 0 0 0 0 0 -0.0041 1.4242 -0.7000 C 0 0 0 0 0 0 -0.9797 2.5869 -0.8666 C 0 0 0 0 0 0 -1.5399 2.8484 0.5369 C 0 0 0 0 0 0 -1.7049 0.6734 8.4443 H 0 0 0 0 0 0 0.2415 1.2948 9.8646 H 0 0 0 0 0 0 2.2091 2.4121 8.8504 H 0 0 0 0 0 0 -1.7062 1.1669 6.0457 H 0 0 0 0 0 0 1.5956 3.3547 3.0812 H 0 0 0 0 0 0 0.6073 1.6981 2.3134 H 0 0 0 0 0 0 -2.2211 1.1602 1.7446 H 0 0 0 0 0 0 -1.4221 -0.0514 -0.0509 H 0 0 0 0 0 0 0.0698 -0.1099 0.8684 H 0 0 0 0 0 0 0.9640 1.7980 -0.3632 H 0 0 0 0 0 0 0.1554 0.8732 -1.6277 H 0 0 0 0 0 0 -0.5083 3.4699 -1.2999 H 0 0 0 0 0 0 -1.7908 2.2887 -1.5326 H 0 0 0 0 0 0 -1.0495 3.7155 0.9824 H 0 0 0 0 0 0 -2.6046 3.0825 0.4932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00218605 > -2.09645 > 0.000108311 > 1 > ZINC00218605-333 $$$$ ZINC00218605 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8352 1.1415 7.9141 C 0 0 0 0 0 0 0.3081 1.3309 8.7069 C 0 0 0 0 0 0 1.4523 1.9211 8.1422 C 0 0 0 0 0 0 1.4801 2.3321 6.7951 C 0 0 0 0 0 0 0.3217 2.1436 5.9921 C 0 0 0 0 0 0 -0.8294 1.5430 6.5657 C 0 0 0 0 0 0 0.3852 2.5589 4.6326 C 0 0 0 0 0 0 1.5819 3.1391 4.1593 C 0 0 0 0 0 0 2.6586 3.2832 5.0397 C 0 0 0 0 0 0 3.8106 3.8524 4.5993 O 0 0 0 0 0 0 2.6114 2.8842 6.3150 N 0 0 0 0 0 0 3.7108 4.3316 3.7953 H 0 0 0 0 0 0 -0.7613 2.4211 3.6750 C 0 0 0 0 0 0 -1.9039 2.7711 3.9598 O 0 0 0 0 0 0 -0.4233 1.8855 2.4965 N 0 0 0 0 0 0 -1.3362 1.6503 1.3847 C 0 0 0 0 0 0 -0.8173 0.4958 0.5151 C 0 0 0 0 0 0 -0.0519 1.1682 -0.6225 C 0 0 0 0 0 0 -0.8583 2.4332 -0.9072 C 0 0 0 0 0 0 -1.4059 2.8794 0.4543 C 0 0 0 0 0 0 -1.7213 0.6900 8.3406 H 0 0 0 0 0 0 0.3091 1.0257 9.7436 H 0 0 0 0 0 0 2.3364 2.0698 8.7427 H 0 0 0 0 0 0 -1.7293 1.3833 5.9908 H 0 0 0 0 0 0 1.6492 3.4867 3.1389 H 0 0 0 0 0 0 0.5400 1.6111 2.3892 H 0 0 0 0 0 0 -2.3273 1.4009 1.7719 H 0 0 0 0 0 0 -1.6671 -0.0483 0.0990 H 0 0 0 0 0 0 -0.2135 -0.2297 1.0624 H 0 0 0 0 0 0 0.9520 1.4347 -0.2892 H 0 0 0 0 0 0 0.0473 0.5271 -1.4994 H 0 0 0 0 0 0 -0.2643 3.2077 -1.3939 H 0 0 0 0 0 0 -1.6892 2.1924 -1.5722 H 0 0 0 0 0 0 -0.8151 3.7097 0.8444 H 0 0 0 0 0 0 -2.4297 3.2444 0.3594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00218605 > -45.3366 > 7.55835e-05 > 1 > ZINC00218605-334 $$$$ ZINC00219571 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.2089 0.3709 1.2575 C 0 0 0 0 0 0 6.4340 -0.0431 0.0021 C 0 0 0 0 0 0 5.0092 0.4751 0.0191 C 0 0 0 0 0 0 4.7077 1.7381 -0.5270 C 0 0 0 0 0 0 3.3859 2.2218 -0.5086 C 0 0 0 0 0 0 2.3433 1.4499 0.0600 C 0 0 0 0 0 0 2.6575 0.1828 0.6094 C 0 0 0 0 0 0 3.9798 -0.2996 0.5886 C 0 0 0 0 0 0 0.9980 1.9418 0.0808 N 0 0 0 0 0 0 0.6537 3.2055 0.4457 C 0 0 0 0 0 0 1.3790 4.1314 0.8123 O 0 0 0 0 0 0 -0.8198 3.3018 0.3304 C 0 0 0 0 0 0 -1.6668 4.3915 0.5913 C 0 0 0 0 0 0 -3.0515 4.1886 0.3912 C 0 0 0 0 0 0 -3.5430 2.9341 -0.0530 C 0 0 0 0 0 0 -2.6634 1.8536 -0.3077 C 0 0 0 0 0 0 -1.2851 2.0841 -0.0995 C 0 0 0 0 0 0 -0.0924 1.2022 -0.2614 C 0 0 0 0 0 0 -0.1321 0.0289 -0.6430 O 0 0 0 0 0 0 -3.1574 0.6787 -0.7263 N 0 0 0 0 0 0 7.2586 1.4564 1.3479 H 0 0 0 0 0 0 6.7328 -0.0171 2.1584 H 0 0 0 0 0 0 8.2302 -0.0091 1.2291 H 0 0 0 0 0 0 6.4208 -1.1302 -0.0862 H 0 0 0 0 0 0 6.9417 0.3288 -0.8888 H 0 0 0 0 0 0 5.4906 2.3435 -0.9604 H 0 0 0 0 0 0 3.1863 3.1948 -0.9350 H 0 0 0 0 0 0 1.8895 -0.4350 1.0529 H 0 0 0 0 0 0 4.2004 -1.2680 1.0136 H 0 0 0 0 0 0 -1.2714 5.3395 0.9300 H 0 0 0 0 0 0 -3.7439 4.9967 0.5787 H 0 0 0 0 0 0 -4.6073 2.8129 -0.1951 H 0 0 0 0 0 0 -2.5462 -0.1037 -0.9359 H 0 0 0 0 0 0 -4.1426 0.5350 -0.8965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00219571 > 62.2812 > 0.000104684 > 1 > ZINC00219571-335 $$$$ ZINC00225086 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3326 1.1492 -0.0092 C 0 0 0 0 0 0 1.0707 1.7928 0.0020 O 0 0 0 0 0 0 -0.0482 1.0458 0.0039 C 0 0 0 0 0 0 -0.0412 -0.1864 -0.0035 O 0 0 0 0 0 0 -1.2972 1.8626 0.0161 C 0 0 0 0 0 0 -1.2672 3.2779 0.0245 C 0 0 0 0 0 0 -2.4663 4.0185 0.0359 C 0 0 0 0 0 0 -3.7164 3.3633 0.0391 C 0 0 0 0 0 0 -3.7487 1.9512 0.0307 C 0 0 0 0 0 0 -2.5505 1.2093 0.0193 C 0 0 0 0 0 0 -4.9523 4.1477 0.0510 C 0 0 0 0 0 0 -5.0512 5.4882 0.0600 N 0 0 0 0 0 0 -6.4147 5.7057 0.0691 C 0 0 0 0 0 0 -7.1943 6.8835 0.0809 C 0 0 0 0 0 0 -8.6045 6.7983 0.0884 C 0 0 0 0 0 0 -9.2497 5.5411 0.0841 C 0 0 0 0 0 0 -8.4873 4.3555 0.0723 C 0 0 0 0 0 0 -7.0884 4.4659 0.0651 C 0 0 0 0 0 0 -6.1417 3.4625 0.0534 O 0 0 0 0 0 0 -9.3411 7.9143 0.0996 N 0 0 0 0 0 0 2.4546 0.5183 0.8723 H 0 0 0 0 0 0 2.4443 0.5287 -0.8993 H 0 0 0 0 0 0 3.1294 1.8927 -0.0094 H 0 0 0 0 0 0 -0.3280 3.8122 0.0223 H 0 0 0 0 0 0 -2.4277 5.0989 0.0422 H 0 0 0 0 0 0 -4.6938 1.4277 0.0330 H 0 0 0 0 0 0 -2.5979 0.1289 0.0131 H 0 0 0 0 0 0 -6.6850 7.8332 0.0840 H 0 0 0 0 0 0 -10.3289 5.4754 0.0898 H 0 0 0 0 0 0 -8.9586 3.3854 0.0688 H 0 0 0 0 0 0 -8.9264 8.8353 0.1031 H 0 0 0 0 0 0 -10.3510 7.8863 0.1051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00225086 > 0.725171 > 0.000156014 > 1 > ZINC00225086-336 $$$$ ZINC00226308 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3207 -0.8770 -1.4868 C 0 0 0 0 0 0 3.7740 -0.6661 -0.0668 C 0 0 0 0 0 0 2.4100 0.0307 -0.0575 C 0 0 0 0 0 0 1.2329 -0.6658 -0.0337 C 0 0 0 0 0 0 -0.0410 0.0554 0.0062 C 0 0 0 0 0 0 -0.0101 1.4001 0.0168 C 0 0 0 0 0 0 -1.0515 2.3151 0.0545 N 0 0 0 0 0 0 -2.0428 2.1078 0.0791 H 0 0 0 0 0 0 -0.5456 3.5520 0.0522 C 0 0 0 0 0 0 -1.2123 4.7870 0.0818 C 0 0 0 0 0 0 -0.4225 5.9592 0.0712 C 0 0 0 0 0 0 0.9921 5.8800 0.0318 C 0 0 0 0 0 0 1.6461 4.6268 0.0023 C 0 0 0 0 0 0 0.8464 3.4666 0.0134 C 0 0 0 0 0 0 1.2014 2.0942 -0.0090 N 0 0 0 0 0 0 2.4275 1.5119 -0.0439 C 0 0 0 0 0 0 3.4660 2.1764 -0.0661 O 0 0 0 0 0 0 -1.2912 -0.6378 0.0417 C 0 0 0 0 0 0 -2.3199 -1.1685 0.0709 N 0 0 0 0 0 0 1.2346 -2.1923 -0.0425 C 0 0 0 0 0 0 3.6466 -1.4833 -2.0919 H 0 0 0 0 0 0 4.4643 0.0756 -1.9986 H 0 0 0 0 0 0 5.2864 -1.3825 -1.4590 H 0 0 0 0 0 0 4.4896 -0.0821 0.5149 H 0 0 0 0 0 0 3.7208 -1.6232 0.4505 H 0 0 0 0 0 0 -2.2904 4.8442 0.1118 H 0 0 0 0 0 0 -0.9029 6.9267 0.0932 H 0 0 0 0 0 0 1.5794 6.7872 0.0241 H 0 0 0 0 0 0 2.7248 4.5710 -0.0277 H 0 0 0 0 0 0 0.2534 -2.6155 -0.2555 H 0 0 0 0 0 0 1.9106 -2.5794 -0.8050 H 0 0 0 0 0 0 1.5554 -2.5756 0.9268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 3 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00226308 > 93.6859 > 0.000110445 > 1 > ZINC00226308-337 $$$$ ZINC00226646 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.1245 -2.7756 1.1271 C 0 0 0 0 0 0 7.6650 -3.5075 0.0550 C 0 0 0 0 0 0 6.8207 -3.9790 -0.9680 C 0 0 0 0 0 0 5.4315 -3.7219 -0.9365 C 0 0 0 0 0 0 4.8835 -2.9938 0.1547 C 0 0 0 0 0 0 5.7402 -2.5245 1.1790 C 0 0 0 0 0 0 3.4040 -2.7760 0.2760 C 0 0 0 0 0 0 2.6253 -3.7130 0.1231 O 0 0 0 0 0 0 3.0527 -1.5048 0.5338 N 0 0 0 0 0 0 1.7569 -0.9502 0.7208 C 0 0 0 0 0 0 1.6277 0.4485 0.5849 C 0 0 0 0 0 0 0.3791 1.0722 0.7677 C 0 0 0 0 0 0 -0.7553 0.3082 1.0955 C 0 0 0 0 0 0 -0.6306 -1.0941 1.2698 C 0 0 0 0 0 0 0.6178 -1.7157 1.0727 C 0 0 0 0 0 0 -1.7120 -1.8686 1.6247 O 0 0 0 0 0 0 -2.8221 -1.1366 2.1314 C 0 0 0 0 0 0 -3.0920 0.0769 1.2285 C 0 0 0 0 0 0 -1.9646 0.9455 1.2522 O 0 0 0 0 0 0 4.6016 -4.1903 -2.0608 N 0 3 0 0 0 0 4.7197 -5.3627 -2.4000 O 0 0 0 0 0 0 3.9138 -3.3613 -2.6490 O 0 5 0 0 0 0 7.7704 -2.4211 1.9184 H 0 0 0 0 0 0 8.7261 -3.7099 0.0168 H 0 0 0 0 0 0 7.2370 -4.5368 -1.7950 H 0 0 0 0 0 0 5.3347 -1.9928 2.0287 H 0 0 0 0 0 0 3.8177 -0.8504 0.5296 H 0 0 0 0 0 0 2.4809 1.0584 0.3264 H 0 0 0 0 0 0 0.2851 2.1413 0.6474 H 0 0 0 0 0 0 0.6759 -2.7845 1.2125 H 0 0 0 0 0 0 -3.6932 -1.7913 2.1594 H 0 0 0 0 0 0 -2.6212 -0.8210 3.1562 H 0 0 0 0 0 0 -3.2957 -0.2391 0.2043 H 0 0 0 0 0 0 -3.9674 0.6243 1.5783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00226646 > 16.9704 > 0.00011251 > 1 > ZINC00226646-338 $$$$ ZINC00226752 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.1612 -2.0245 -0.1962 C 0 0 0 0 0 0 -3.7535 -0.5996 0.0110 C 0 0 0 0 0 0 -4.6175 0.4027 0.0248 N 0 0 0 0 0 0 -3.8611 1.5464 0.2404 C 0 0 0 0 0 0 -2.5262 1.2158 0.3562 C 0 0 0 0 0 0 -2.4900 -0.1706 0.2042 N 0 0 0 0 0 0 -1.4406 -1.1045 0.2193 C 0 0 0 0 0 0 -0.7677 -1.4241 -0.9757 C 0 0 0 0 0 0 0.2971 -2.3477 -0.9587 C 0 0 0 0 0 0 0.6903 -2.9461 0.2561 C 0 0 0 0 0 0 0.0205 -2.6196 1.4533 C 0 0 0 0 0 0 -1.0442 -1.6957 1.4343 C 0 0 0 0 0 0 -1.3815 1.9200 0.5667 N 0 0 0 0 0 0 -1.2450 3.2472 0.7318 C 0 0 0 0 0 0 -2.1731 4.0528 0.7161 O 0 0 0 0 0 0 0.1753 3.7483 0.9511 C 0 0 0 0 0 0 -4.4215 2.7800 0.3150 O 0 0 0 0 0 0 -3.6916 -2.4325 -1.0908 H 0 0 0 0 0 0 -3.8934 -2.6307 0.6687 H 0 0 0 0 0 0 -5.2427 -2.0832 -0.3269 H 0 0 0 0 0 0 -1.0787 -0.9568 -1.8984 H 0 0 0 0 0 0 0.8100 -2.5957 -1.8771 H 0 0 0 0 0 0 1.5070 -3.6561 0.2698 H 0 0 0 0 0 0 0.3211 -3.0762 2.3856 H 0 0 0 0 0 0 -1.5652 -1.4349 2.3436 H 0 0 0 0 0 0 -0.5231 1.4024 0.6069 H 0 0 0 0 0 0 0.6041 3.3043 1.8493 H 0 0 0 0 0 0 0.8051 3.5017 0.0966 H 0 0 0 0 0 0 0.1794 4.8320 1.0736 H 0 0 0 0 0 0 -3.6890 3.3781 0.4664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00226752 > -36.9942 > 0.000120382 > 1 > ZINC00226752-339 $$$$ ZINC00227291 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0670 3.8131 2.1487 C 0 0 0 0 0 0 0.6522 4.3006 0.9342 C 0 0 0 0 0 0 0.9187 5.5825 0.6812 N 0 0 0 0 0 0 1.6198 5.5929 -0.5163 N 0 0 0 0 0 0 1.7299 4.3166 -0.9187 C 0 0 0 0 0 0 1.1321 3.4985 -0.0290 N 0 0 0 0 0 0 1.0721 2.0884 -0.0597 C 0 0 0 0 0 0 -0.1695 1.4366 -0.2191 C 0 0 0 0 0 0 -0.2263 0.0297 -0.2553 C 0 0 0 0 0 0 0.9556 -0.7270 -0.1331 C 0 0 0 0 0 0 2.1955 -0.0775 0.0254 C 0 0 0 0 0 0 2.2550 1.3291 0.0628 C 0 0 0 0 0 0 2.4387 3.9264 -2.1425 C 0 0 0 0 0 0 1.8709 2.9640 -3.0085 C 0 0 0 0 0 0 2.5501 2.5531 -4.1716 C 0 0 0 0 0 0 3.8066 3.1049 -4.4817 C 0 0 0 0 0 0 4.3774 4.0714 -3.6328 C 0 0 0 0 0 0 3.6993 4.4897 -2.4713 C 0 0 0 0 0 0 4.2893 5.4404 -1.6866 O 0 0 0 0 0 0 0.4933 3.0080 2.6239 H 0 0 0 0 0 0 -0.1818 4.6251 2.8670 H 0 0 0 0 0 0 -1.0568 3.4480 1.8770 H 0 0 0 0 0 0 -1.0785 2.0123 -0.3199 H 0 0 0 0 0 0 -1.1765 -0.4697 -0.3792 H 0 0 0 0 0 0 0.9118 -1.8067 -0.1624 H 0 0 0 0 0 0 3.1025 -0.6579 0.1168 H 0 0 0 0 0 0 3.2098 1.8223 0.1817 H 0 0 0 0 0 0 0.9059 2.5355 -2.7821 H 0 0 0 0 0 0 2.1073 1.8150 -4.8252 H 0 0 0 0 0 0 4.3321 2.7930 -5.3726 H 0 0 0 0 0 0 5.3388 4.5007 -3.8752 H 0 0 0 0 0 0 3.6697 5.8306 -1.0771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC00227291 > 31.7343 > 0.000117149 > 1 > ZINC00227291-340 $$$$ ZINC00229154 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9723 -3.4772 -0.2670 C 0 0 0 0 0 0 -0.4424 -2.1002 -0.0093 C 0 0 0 0 0 0 -1.1157 -0.8522 -0.1623 C 0 0 0 0 0 0 -0.1665 0.0565 0.2037 C 0 0 0 0 0 0 0.9711 -0.6286 0.5617 N 0 0 0 0 0 0 1.8184 -0.2320 0.9411 H 0 0 0 0 0 0 0.8067 -1.9599 0.4248 N 0 0 0 0 0 0 -0.3513 1.5253 0.2170 C 0 0 0 0 0 0 -1.4781 2.0180 0.2661 O 0 0 0 0 0 0 0.7708 2.2552 0.1089 N 0 0 0 0 0 0 0.8011 3.6103 0.1296 N 0 0 0 0 0 0 1.9393 4.1824 -0.0430 C 0 0 0 0 0 0 2.0897 5.6464 -0.0385 C 0 0 0 0 0 0 0.9826 6.5062 0.1533 C 0 0 0 0 0 0 1.1563 7.9043 0.1532 C 0 0 0 0 0 0 2.4372 8.4556 -0.0385 C 0 0 0 0 0 0 3.5445 7.6078 -0.2303 C 0 0 0 0 0 0 3.3710 6.2093 -0.2303 C 0 0 0 0 0 0 -0.9496 -4.0794 0.6411 H 0 0 0 0 0 0 -2.0028 -3.4442 -0.6198 H 0 0 0 0 0 0 -0.3766 -3.9892 -1.0225 H 0 0 0 0 0 0 -2.1254 -0.6469 -0.4876 H 0 0 0 0 0 0 1.6514 1.7914 -0.0360 H 0 0 0 0 0 0 2.8372 3.5826 -0.2007 H 0 0 0 0 0 0 -0.0082 6.0987 0.3013 H 0 0 0 0 0 0 0.3042 8.5524 0.3002 H 0 0 0 0 0 0 2.5694 9.5284 -0.0386 H 0 0 0 0 0 0 4.5278 8.0309 -0.3780 H 0 0 0 0 0 0 4.2314 5.5731 -0.3794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00229154 > 20.5654 > 6.58948e-05 > 1 > ZINC00229154-341 $$$$ ZINC00229386 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.7150 5.0894 -2.5869 C 0 0 0 0 0 0 -0.3047 5.9320 -1.3765 C 0 0 0 0 0 0 -0.2486 7.1536 -1.5253 O 0 0 0 0 0 0 -0.0174 5.3055 -0.2043 N 0 0 0 0 0 0 0.4360 5.9993 0.9611 C 0 0 0 0 0 0 -0.4154 6.9932 1.5034 C 0 0 0 0 0 0 -0.0650 7.6966 2.6685 C 0 0 0 0 0 0 1.1475 7.4116 3.3152 C 0 0 0 0 0 0 2.0048 6.4293 2.7899 C 0 0 0 0 0 0 1.6732 5.7127 1.6179 C 0 0 0 0 0 0 2.7249 4.7012 1.1471 C 0 0 0 0 0 0 2.4322 3.8457 -0.0942 C 0 0 0 0 0 0 1.0986 3.1371 -0.0025 C 0 0 0 0 0 0 -0.0883 3.8941 -0.0550 C 0 0 0 0 0 0 -1.3409 3.2503 0.0550 C 0 0 0 0 0 0 -1.4048 1.8507 0.1985 C 0 0 0 0 0 0 -0.2173 1.0942 0.2374 C 0 0 0 0 0 0 1.0325 1.7359 0.1414 C 0 0 0 0 0 0 -2.5927 1.2397 0.2965 N 0 0 0 0 0 0 0.0152 4.3033 -2.7793 H 0 0 0 0 0 0 -1.6908 4.6331 -2.4242 H 0 0 0 0 0 0 -0.7791 5.7132 -3.4783 H 0 0 0 0 0 0 -1.3540 7.2240 1.0199 H 0 0 0 0 0 0 -0.7270 8.4533 3.0637 H 0 0 0 0 0 0 1.4229 7.9494 4.2108 H 0 0 0 0 0 0 2.9379 6.2292 3.2966 H 0 0 0 0 0 0 2.9024 4.0244 1.9841 H 0 0 0 0 0 0 3.6620 5.2365 0.9906 H 0 0 0 0 0 0 3.2321 3.1180 -0.2351 H 0 0 0 0 0 0 2.4409 4.4717 -0.9874 H 0 0 0 0 0 0 -2.2472 3.8377 0.0287 H 0 0 0 0 0 0 -0.2525 0.0199 0.3451 H 0 0 0 0 0 0 1.9362 1.1458 0.1819 H 0 0 0 0 0 0 -2.6423 0.2686 0.5683 H 0 0 0 0 0 0 -3.4307 1.7786 0.4603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00229386 > 46.2469 > 0.000110847 > 1 > ZINC00229386-342 $$$$ ZINC00229769 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1884 -3.7216 0.2895 C 0 0 0 0 0 0 1.9640 -2.5023 0.1818 N 0 0 0 0 0 0 1.4486 -1.2532 -0.1449 C 0 0 0 0 0 0 2.4660 -0.3346 -0.1595 C 0 0 0 0 0 0 3.6752 -1.0285 0.1719 C 0 0 0 0 0 0 3.3343 -2.3973 0.3835 C 0 0 0 0 0 0 4.3064 -3.3551 0.7283 C 0 0 0 0 0 0 5.6508 -2.9639 0.8699 C 0 0 0 0 0 0 6.0127 -1.6187 0.6655 C 0 0 0 0 0 0 5.0347 -0.6632 0.3200 C 0 0 0 0 0 0 2.4106 1.1128 -0.4530 C 0 0 0 0 0 0 1.6248 1.8598 -1.2770 C 0 0 0 0 0 0 1.7852 3.3212 -1.2427 C 0 0 0 0 0 0 2.6012 3.9195 -0.5417 O 0 0 0 0 0 0 0.9713 4.0409 -2.0183 N 0 0 0 0 0 0 0.0274 3.5804 -2.8421 C 0 0 0 0 0 0 -0.6494 4.3869 -3.4756 O 0 0 0 0 0 0 -0.1201 2.2327 -2.9334 N 0 0 0 0 0 0 0.6378 1.3295 -2.2449 C 0 0 0 0 0 0 0.4772 0.1249 -2.4575 O 0 0 0 0 0 0 -1.1409 1.6974 -3.8595 C 0 0 0 0 0 0 1.5850 -4.4697 -0.3978 H 0 0 0 0 0 0 1.2484 -4.1056 1.3083 H 0 0 0 0 0 0 0.1435 -3.5339 0.0412 H 0 0 0 0 0 0 0.3929 -1.1295 -0.3406 H 0 0 0 0 0 0 4.0187 -4.3835 0.8816 H 0 0 0 0 0 0 6.4038 -3.6936 1.1340 H 0 0 0 0 0 0 7.0459 -1.3181 0.7734 H 0 0 0 0 0 0 5.3249 0.3646 0.1643 H 0 0 0 0 0 0 3.0978 1.6587 0.1790 H 0 0 0 0 0 0 1.0764 5.0418 -1.9761 H 0 0 0 0 0 0 -1.7889 0.9823 -3.3497 H 0 0 0 0 0 0 -1.8019 2.4473 -4.2963 H 0 0 0 0 0 0 -0.6588 1.1761 -4.6879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00229769 > -10.657 > 5.3146e-05 > 1 > ZINC00229769-343 $$$$ ZINC00231550 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.4618 -1.7110 2.2934 C 0 0 0 0 0 0 6.2504 -1.6929 1.0784 N 0 0 0 0 0 0 6.0882 -0.8083 0.0087 C 0 0 0 0 0 0 6.9061 -0.8296 -1.0685 C 0 0 0 0 0 0 7.9960 -1.7842 -1.1849 C 0 0 0 0 0 0 8.7544 -1.8161 -2.1545 O 0 0 0 0 0 0 8.1145 -2.6756 -0.0986 N 0 0 0 0 0 0 7.2701 -2.6715 1.0268 C 0 0 0 0 0 0 7.4193 -3.4930 1.9358 O 0 0 0 0 0 0 9.1588 -3.6799 -0.1180 C 0 0 0 0 0 0 4.9437 0.1943 0.0643 C 0 0 0 0 0 0 3.6423 -0.4531 -0.0039 N 0 0 0 0 0 0 2.4360 0.1415 -0.0403 C 0 0 0 0 0 0 1.2796 -0.6652 -0.0328 C 0 0 0 0 0 0 0.0004 -0.0766 -0.0677 C 0 0 0 0 0 0 -0.1309 1.3244 -0.1100 C 0 0 0 0 0 0 1.0200 2.1353 -0.1176 C 0 0 0 0 0 0 2.2995 1.5471 -0.0828 C 0 0 0 0 0 0 4.8711 -2.6285 2.2808 H 0 0 0 0 0 0 6.1488 -1.6903 3.1422 H 0 0 0 0 0 0 4.8169 -0.8387 2.3455 H 0 0 0 0 0 0 6.7510 -0.1313 -1.8774 H 0 0 0 0 0 0 8.6664 -4.6537 -0.1188 H 0 0 0 0 0 0 9.7916 -3.5788 -0.9993 H 0 0 0 0 0 0 9.7590 -3.5408 0.7830 H 0 0 0 0 0 0 5.0332 0.8871 -0.7738 H 0 0 0 0 0 0 5.0227 0.8035 0.9657 H 0 0 0 0 0 0 3.6547 -1.4573 0.1136 H 0 0 0 0 0 0 1.3605 -1.7417 -0.0016 H 0 0 0 0 0 0 -0.8805 -0.7018 -0.0623 H 0 0 0 0 0 0 -1.1123 1.7762 -0.1370 H 0 0 0 0 0 0 0.9227 3.2106 -0.1500 H 0 0 0 0 0 0 3.1662 2.1901 -0.0885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00231550 > -8.28316 > 9.91444e-05 > 1 > ZINC00231550-344 $$$$ ZINC00233442 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.1813 3.5716 -1.4644 C 0 0 0 0 0 0 3.8177 2.8848 -1.3249 C 0 0 0 0 0 0 3.7652 1.9258 -0.1227 C 0 0 0 0 0 0 2.4582 1.1570 -0.0177 C 0 0 0 0 0 0 2.4080 -0.1852 0.1541 C 0 0 0 0 0 0 1.1157 -0.8538 0.2353 C 0 0 0 0 0 0 0.9587 -2.0662 0.3928 O 0 0 0 0 0 0 -0.0611 -0.0269 0.1212 N 0 0 0 0 0 0 0.0367 1.3367 -0.0557 C 0 0 0 0 0 0 1.3013 1.9235 -0.1242 N 0 0 0 0 0 0 1.3952 2.9212 -0.2562 H 0 0 0 0 0 0 -1.2305 1.8347 -0.1284 C 0 0 0 0 0 0 -2.0659 0.6828 0.0167 C 0 0 0 0 0 0 -1.3514 -0.4290 0.1660 N 0 0 0 0 0 0 -3.5369 0.6204 0.0159 C 0 0 0 0 0 0 -4.3009 1.7997 -0.1419 C 0 0 0 0 0 0 -5.7092 1.7503 -0.1440 C 0 0 0 0 0 0 -6.3717 0.5187 0.0120 C 0 0 0 0 0 0 -5.6240 -0.6627 0.1700 C 0 0 0 0 0 0 -4.2162 -0.6111 0.1718 C 0 0 0 0 0 0 5.4200 4.1615 -0.5789 H 0 0 0 0 0 0 5.9792 2.8417 -1.6056 H 0 0 0 0 0 0 5.1931 4.2434 -2.3233 H 0 0 0 0 0 0 3.5996 2.3326 -2.2403 H 0 0 0 0 0 0 3.0480 3.6514 -1.2355 H 0 0 0 0 0 0 3.9262 2.4727 0.8077 H 0 0 0 0 0 0 4.5882 1.2130 -0.2002 H 0 0 0 0 0 0 3.3086 -0.7753 0.2311 H 0 0 0 0 0 0 -1.5227 2.8635 -0.2642 H 0 0 0 0 0 0 -3.8141 2.7549 -0.2631 H 0 0 0 0 0 0 -6.2819 2.6584 -0.2655 H 0 0 0 0 0 0 -7.4515 0.4793 0.0106 H 0 0 0 0 0 0 -6.1276 -1.6110 0.2902 H 0 0 0 0 0 0 -3.6559 -1.5275 0.2943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00233442 > 13.7259 > 0.000116115 > 1 > ZINC00233442-345 $$$$ ZINC00234114 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.5800 -0.9815 1.6133 C 0 0 0 0 0 0 -3.1874 -1.2744 2.1475 C 0 0 0 0 0 0 -2.0359 -0.9689 1.4825 C 0 0 0 0 0 0 -0.7431 -1.3106 2.0977 C 0 0 0 0 0 0 0.3661 -1.1066 1.6085 O 0 0 0 0 0 0 -0.8203 -1.9196 3.3483 N 0 0 0 0 0 0 0.0497 -2.1609 3.7955 H 0 0 0 0 0 0 -1.9913 -2.2181 4.0232 C 0 0 0 0 0 0 -1.9872 -2.7537 5.1237 O 0 0 0 0 0 0 -3.1774 -1.8810 3.3884 N 0 0 0 0 0 0 -4.0253 -2.1037 3.8892 H 0 0 0 0 0 0 -2.0297 -0.3024 0.1079 C 0 0 0 0 0 0 -2.3458 1.1962 0.0702 C 0 0 0 0 0 0 -2.3085 1.9592 1.2624 C 0 0 0 0 0 0 -2.6146 3.3311 1.2516 C 0 0 0 0 0 0 -2.9571 3.9654 0.0463 C 0 0 0 0 0 0 -2.9820 3.2309 -1.1547 C 0 0 0 0 0 0 -2.6701 1.8441 -1.1543 C 0 0 0 0 0 0 -2.6866 1.1475 -2.3879 C 0 0 0 0 0 0 -3.0179 1.8096 -3.5858 C 0 0 0 0 0 0 -3.3351 3.1792 -3.5714 C 0 0 0 0 0 0 -3.3151 3.8886 -2.3572 C 0 0 0 0 0 0 -4.7542 -1.5269 0.6854 H 0 0 0 0 0 0 -5.3617 -1.2651 2.3184 H 0 0 0 0 0 0 -4.6911 0.0836 1.4063 H 0 0 0 0 0 0 -2.7671 -0.8334 -0.4924 H 0 0 0 0 0 0 -1.0725 -0.4640 -0.3897 H 0 0 0 0 0 0 -2.0436 1.5082 2.2069 H 0 0 0 0 0 0 -2.5844 3.8986 2.1703 H 0 0 0 0 0 0 -3.1907 5.0201 0.0473 H 0 0 0 0 0 0 -2.4385 0.0997 -2.4467 H 0 0 0 0 0 0 -3.0248 1.2646 -4.5186 H 0 0 0 0 0 0 -3.5880 3.6870 -4.4908 H 0 0 0 0 0 0 -3.5530 4.9422 -2.3541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00234114 > -19.342 > 0.000126202 > 1 > ZINC00234114-346 $$$$ ZINC00235974 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.9867 -8.5930 0.0111 C 0 0 0 0 0 0 -4.5990 -7.1134 0.0145 C 0 0 0 0 0 0 -3.1819 -7.0230 0.0002 O 0 0 0 0 0 0 -2.6064 -5.7713 0.0006 C 0 0 0 0 0 0 -1.1989 -5.7179 -0.0136 C 0 0 0 0 0 0 -0.5219 -4.4825 -0.0144 C 0 0 0 0 0 0 -1.2469 -3.2708 -0.0008 C 0 0 0 0 0 0 -2.6574 -3.3200 0.0135 C 0 0 0 0 0 0 -3.3344 -4.5559 0.0142 C 0 0 0 0 0 0 -0.5602 -1.9779 -0.0014 C 0 0 0 0 0 0 -1.1370 -0.7641 0.0107 N 0 0 0 0 0 0 -0.0594 0.0993 0.0040 C 0 0 0 0 0 0 0.0360 1.5085 0.0101 C 0 0 0 0 0 0 1.3038 2.1318 0.0002 C 0 0 0 0 0 0 2.4861 1.3580 -0.0158 C 0 0 0 0 0 0 2.4097 -0.0496 -0.0222 C 0 0 0 0 0 0 1.1391 -0.6453 -0.0121 C 0 0 0 0 0 0 0.8123 -1.9857 -0.0155 O 0 0 0 0 0 0 1.3923 3.4660 0.0061 N 0 0 0 0 0 0 -4.5830 -9.1034 0.8858 H 0 0 0 0 0 0 -6.0699 -8.7135 0.0218 H 0 0 0 0 0 0 -4.6014 -9.0945 -0.8768 H 0 0 0 0 0 0 -5.0027 -6.6306 0.9059 H 0 0 0 0 0 0 -5.0212 -6.6217 -0.8634 H 0 0 0 0 0 0 -0.6335 -6.6383 -0.0241 H 0 0 0 0 0 0 0.5582 -4.4726 -0.0255 H 0 0 0 0 0 0 -3.2249 -2.4002 0.0239 H 0 0 0 0 0 0 -4.4132 -4.5419 0.0254 H 0 0 0 0 0 0 -0.8762 2.0824 0.0224 H 0 0 0 0 0 0 3.4566 1.8346 -0.0234 H 0 0 0 0 0 0 3.2989 -0.6596 -0.0344 H 0 0 0 0 0 0 0.5766 4.0616 0.0176 H 0 0 0 0 0 0 2.2840 3.9410 -0.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00235974 > -0.58393 > 0.000168661 > 1 > ZINC00235974-347 $$$$ ZINC00236881 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.9204 -2.7988 0.1113 C 0 0 0 0 0 0 -4.5567 -3.3167 0.0235 N 0 0 0 0 0 0 -4.4718 -4.7727 -0.0623 C 0 0 0 0 0 0 -3.4627 -2.5108 0.0231 C 0 0 0 0 0 0 -3.5831 -1.1191 -0.2024 C 0 0 0 0 0 0 -2.4481 -0.2848 -0.2030 C 0 0 0 0 0 0 -1.1622 -0.8185 0.0227 C 0 0 0 0 0 0 -1.0338 -2.2058 0.2493 C 0 0 0 0 0 0 -2.1697 -3.0397 0.2495 C 0 0 0 0 0 0 0.0136 0.0545 0.0087 C 0 0 0 0 0 0 1.2762 -0.4026 -0.1103 N 0 0 0 0 0 0 1.5117 -1.3733 -0.2165 H 0 0 0 0 0 0 2.1280 0.6852 -0.0887 C 0 0 0 0 0 0 3.5222 0.8407 -0.1723 C 0 0 0 0 0 0 4.0653 2.1389 -0.1152 C 0 0 0 0 0 0 3.2167 3.2574 0.0231 C 0 0 0 0 0 0 1.8186 3.0882 0.1049 C 0 0 0 0 0 0 1.2515 1.7966 0.0500 C 0 0 0 0 0 0 -0.0691 1.3842 0.1069 N 0 0 0 0 0 0 3.7478 4.4837 0.0759 N 0 0 0 0 0 0 -6.2362 -2.3911 -0.8499 H 0 0 0 0 0 0 -6.6346 -3.5708 0.4003 H 0 0 0 0 0 0 -5.9874 -2.0080 0.8597 H 0 0 0 0 0 0 -3.7356 -5.0752 -0.8082 H 0 0 0 0 0 0 -4.1818 -5.1952 0.9005 H 0 0 0 0 0 0 -5.4220 -5.2218 -0.3541 H 0 0 0 0 0 0 -4.5444 -0.6661 -0.3890 H 0 0 0 0 0 0 -2.5659 0.7745 -0.3808 H 0 0 0 0 0 0 -0.0670 -2.6441 0.4392 H 0 0 0 0 0 0 -2.0286 -4.0921 0.4407 H 0 0 0 0 0 0 4.1716 -0.0137 -0.2782 H 0 0 0 0 0 0 5.1369 2.2675 -0.1786 H 0 0 0 0 0 0 1.1538 3.9294 0.2100 H 0 0 0 0 0 0 3.1788 5.3115 0.1808 H 0 0 0 0 0 0 4.7451 4.6348 0.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00236881 > -15.3445 > 6.53415e-05 > 1 > ZINC00236881-348 $$$$ ZINC00236881 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.9403 -2.8260 -0.0382 C 0 0 0 0 0 0 -4.5715 -3.3348 0.0372 N 0 0 0 0 0 0 -4.4868 -4.7913 0.1328 C 0 0 0 0 0 0 -3.4804 -2.5292 0.0202 C 0 0 0 0 0 0 -3.5793 -1.1776 -0.3831 C 0 0 0 0 0 0 -2.4461 -0.3414 -0.3999 C 0 0 0 0 0 0 -1.1790 -0.8303 -0.0155 C 0 0 0 0 0 0 -1.0771 -2.1792 0.3868 C 0 0 0 0 0 0 -2.2099 -3.0159 0.4053 C 0 0 0 0 0 0 0.0053 0.0428 -0.0338 C 0 0 0 0 0 0 1.2717 -0.3553 -0.3249 N 0 0 0 0 0 0 1.5208 -1.3034 -0.5779 H 0 0 0 0 0 0 2.1186 0.7487 -0.2406 C 0 0 0 0 0 0 3.4888 0.8734 -0.4449 C 0 0 0 0 0 0 4.0389 2.1611 -0.2716 C 0 0 0 0 0 0 3.2379 3.2651 0.0905 C 0 0 0 0 0 0 1.8482 3.1268 0.2942 C 0 0 0 0 0 0 1.3128 1.8530 0.1202 C 0 0 0 0 0 0 3.8063 4.4648 0.2432 N 0 0 0 0 0 0 -6.1932 -2.5574 -1.0647 H 0 0 0 0 0 0 -6.6698 -3.5618 0.3036 H 0 0 0 0 0 0 -6.0651 -1.9436 0.5908 H 0 0 0 0 0 0 -3.6930 -5.1800 -0.5065 H 0 0 0 0 0 0 -4.2840 -5.0968 1.1601 H 0 0 0 0 0 0 -5.4114 -5.2767 -0.1833 H 0 0 0 0 0 0 -4.5261 -0.7657 -0.6999 H 0 0 0 0 0 0 -2.5667 0.6793 -0.7309 H 0 0 0 0 0 0 -0.1305 -2.5902 0.7049 H 0 0 0 0 0 0 -2.0886 -4.0373 0.7350 H 0 0 0 0 0 0 4.1234 0.0434 -0.7221 H 0 0 0 0 0 0 5.1027 2.2961 -0.4220 H 0 0 0 0 0 0 1.2388 3.9747 0.5709 H 0 0 0 0 0 0 3.2893 5.2944 0.5031 H 0 0 0 0 0 0 4.7989 4.6129 0.1087 H 0 0 0 0 0 0 0.0068 1.3743 0.2381 N 0 3 0 0 0 0 -0.8193 1.8979 0.5001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 35 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00236881 > 17.7232 > 9.02094e-05 > 1 > ZINC00236881-349 $$$$ ZINC00238392 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9937 8.1601 0.2730 C 0 0 0 0 0 0 3.6660 7.4272 0.2689 C 0 0 0 0 0 0 2.4257 8.1076 0.3203 C 0 0 0 0 0 0 2.3245 9.5188 0.3793 C 0 0 0 0 0 0 1.0575 10.1326 0.4350 C 0 0 0 0 0 0 -0.1105 9.3460 0.4355 C 0 0 0 0 0 0 -0.0193 7.9409 0.3750 C 0 0 0 0 0 0 1.2515 7.3132 0.3126 C 0 0 0 0 0 0 1.4176 5.9048 0.2456 C 0 0 0 0 0 0 2.6442 5.3332 0.1999 N 0 0 0 0 0 0 3.7521 6.0793 0.2148 N 0 0 0 0 0 0 0.3428 5.0889 0.2072 N 0 0 0 0 0 0 0.1465 3.7585 0.1037 C 0 0 0 0 0 0 -0.9240 3.2869 -0.6851 C 0 0 0 0 0 0 -1.1715 1.9045 -0.7957 C 0 0 0 0 0 0 -0.3528 0.9830 -0.1154 C 0 0 0 0 0 0 0.7144 1.4437 0.6770 C 0 0 0 0 0 0 0.9591 2.8276 0.7913 C 0 0 0 0 0 0 1.5047 0.5434 1.3301 O 0 0 0 0 0 0 5.0969 8.7514 1.1825 H 0 0 0 0 0 0 5.8309 7.4622 0.2288 H 0 0 0 0 0 0 5.0630 8.8225 -0.5895 H 0 0 0 0 0 0 3.2087 10.1372 0.3841 H 0 0 0 0 0 0 0.9788 11.2101 0.4820 H 0 0 0 0 0 0 -1.0787 9.8251 0.4861 H 0 0 0 0 0 0 -0.9272 7.3611 0.3929 H 0 0 0 0 0 0 -0.4873 5.6226 0.0253 H 0 0 0 0 0 0 -1.5607 3.9765 -1.2194 H 0 0 0 0 0 0 -1.9886 1.5486 -1.4052 H 0 0 0 0 0 0 -0.5406 -0.0775 -0.2025 H 0 0 0 0 0 0 1.7730 3.1798 1.4074 H 0 0 0 0 0 0 2.2447 0.9472 1.7579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00238392 > 23.029 > 0.000125707 > 1 > ZINC00238392-350 $$$$ ZINC00238870 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.4911 -2.4558 -0.6517 C 0 0 0 0 0 0 -7.4181 -1.8515 -1.3576 O 0 0 0 0 0 0 -6.4086 -1.2516 -0.6344 C 0 0 0 0 0 0 -6.4061 -1.1680 0.7925 C 0 0 0 0 0 0 -5.3381 -0.5573 1.4906 C 0 0 0 0 0 0 -4.2873 -0.0381 0.7207 C 0 0 0 0 0 0 -4.2763 -0.1054 -0.6490 C 0 0 0 0 0 0 -5.3240 -0.7034 -1.3731 C 0 0 0 0 0 0 -5.2798 -0.7833 -2.7403 O 0 0 0 0 0 0 -6.1298 0.1447 -3.3941 C 0 0 0 0 0 0 -3.0215 0.5480 -1.1098 C 0 0 0 0 0 0 -2.6669 0.6801 -2.2828 O 0 0 0 0 0 0 -2.3625 0.9311 0.0106 N 0 0 0 0 0 0 -3.0419 0.6446 1.1459 C 0 0 0 0 0 0 -2.7159 0.8443 2.3174 O 0 0 0 0 0 0 -1.1697 1.6922 -0.0103 C 0 0 0 0 0 0 0.0874 1.0545 -0.0879 C 0 0 0 0 0 0 1.2645 1.8270 -0.1070 C 0 0 0 0 0 0 1.1864 3.2324 -0.0500 C 0 0 0 0 0 0 -0.0682 3.8692 0.0243 C 0 0 0 0 0 0 -1.2485 3.1001 0.0430 C 0 0 0 0 0 0 -2.4683 3.7104 0.1079 O 0 0 0 0 0 0 -8.1389 -3.2532 0.0041 H 0 0 0 0 0 0 -9.0467 -1.7221 -0.0662 H 0 0 0 0 0 0 -9.1847 -2.8998 -1.3656 H 0 0 0 0 0 0 -7.2166 -1.5728 1.3786 H 0 0 0 0 0 0 -5.3245 -0.4920 2.5698 H 0 0 0 0 0 0 -7.1820 -0.0518 -3.1868 H 0 0 0 0 0 0 -5.8993 1.1675 -3.0926 H 0 0 0 0 0 0 -5.9835 0.0736 -4.4717 H 0 0 0 0 0 0 0.1550 -0.0229 -0.1338 H 0 0 0 0 0 0 2.2278 1.3410 -0.1665 H 0 0 0 0 0 0 2.0908 3.8231 -0.0654 H 0 0 0 0 0 0 -0.1107 4.9474 0.0644 H 0 0 0 0 0 0 -2.4094 4.6527 0.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 M END > ZINC00238870 > 36.2222 > 0.000130194 > 1 > ZINC00238870-351 $$$$ ZINC00239706 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5631 7.4845 0.6853 C 0 0 0 0 0 0 3.2764 7.1700 0.1720 O 0 0 0 0 0 0 2.8976 5.8461 0.1348 C 0 0 0 0 0 0 3.7018 4.7729 0.5815 C 0 0 0 0 0 0 3.2267 3.4508 0.5009 C 0 0 0 0 0 0 1.9527 3.1522 -0.0316 C 0 0 0 0 0 0 1.1387 4.2373 -0.4590 C 0 0 0 0 0 0 1.6187 5.5611 -0.3785 C 0 0 0 0 0 0 -0.1234 4.0392 -0.9529 O 0 0 0 0 0 0 1.5100 1.7508 -0.0931 C 0 0 0 0 0 0 2.1658 0.5503 -0.1989 C 0 0 0 0 0 0 1.1507 -0.4475 -0.1318 C 0 0 0 0 0 0 -0.0583 0.0828 -0.0222 N 0 0 0 0 0 0 -0.5618 2.1071 0.0081 H 0 0 0 0 0 0 0.1780 1.4131 -0.0042 N 0 0 0 0 0 0 3.6038 0.2866 -0.3723 C 0 0 0 0 0 0 4.3565 0.9815 -1.3448 C 0 0 0 0 0 0 5.7315 0.7261 -1.5109 C 0 0 0 0 0 0 6.3704 -0.2355 -0.7063 C 0 0 0 0 0 0 5.6299 -0.9408 0.2606 C 0 0 0 0 0 0 4.2550 -0.6814 0.4227 C 0 0 0 0 0 0 4.7133 8.5632 0.6438 H 0 0 0 0 0 0 4.6623 7.1782 1.7276 H 0 0 0 0 0 0 5.3531 7.0190 0.0944 H 0 0 0 0 0 0 4.6864 4.9335 0.9935 H 0 0 0 0 0 0 3.8572 2.6523 0.8625 H 0 0 0 0 0 0 1.0040 6.3858 -0.7072 H 0 0 0 0 0 0 -0.5112 4.8219 -1.3162 H 0 0 0 0 0 0 1.2523 -1.5220 -0.1817 H 0 0 0 0 0 0 3.8738 1.7168 -1.9726 H 0 0 0 0 0 0 6.2937 1.2657 -2.2590 H 0 0 0 0 0 0 7.4247 -0.4350 -0.8334 H 0 0 0 0 0 0 6.1152 -1.6824 0.8783 H 0 0 0 0 0 0 3.6978 -1.2275 1.1703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00239706 > 26.7772 > 5.72458e-05 > 1 > ZINC00239706-352 $$$$ ZINC00240385 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5096 5.1396 0.3699 C 0 0 0 0 0 0 -2.4521 3.7355 0.1687 O 0 0 0 0 0 0 -1.2109 3.1422 0.0644 C 0 0 0 0 0 0 0.0115 3.8594 0.0554 C 0 0 0 0 0 0 1.2386 3.1798 -0.0722 C 0 0 0 0 0 0 1.2626 1.7786 -0.1953 C 0 0 0 0 0 0 0.0573 1.0540 -0.1869 C 0 0 0 0 0 0 -1.1737 1.7334 -0.0527 C 0 0 0 0 0 0 -2.3885 1.0024 -0.0391 N 0 0 0 0 0 0 -3.1328 0.8063 1.0756 C 0 0 0 0 0 0 -2.8756 1.1094 2.2418 O 0 0 0 0 0 0 -4.3510 0.0814 0.6431 C 0 0 0 0 0 0 -5.4389 -0.3725 1.4067 C 0 0 0 0 0 0 -6.4711 -1.0457 0.7138 C 0 0 0 0 0 0 -6.3926 -1.2450 -0.6888 C 0 0 0 0 0 0 -5.2820 -0.7766 -1.4326 C 0 0 0 0 0 0 -4.2656 -0.1063 -0.7162 C 0 0 0 0 0 0 -2.9783 0.5094 -1.1544 C 0 0 0 0 0 0 -2.5518 0.5245 -2.3127 O 0 0 0 0 0 0 -5.2341 -0.9821 -2.7575 N 0 0 0 0 0 0 -2.0903 5.6810 -0.4791 H 0 0 0 0 0 0 -3.5506 5.4453 0.4733 H 0 0 0 0 0 0 -1.9878 5.4337 1.2816 H 0 0 0 0 0 0 0.0363 4.9345 0.1406 H 0 0 0 0 0 0 2.1642 3.7368 -0.0793 H 0 0 0 0 0 0 2.2049 1.2598 -0.2969 H 0 0 0 0 0 0 0.0836 -0.0219 -0.2833 H 0 0 0 0 0 0 -5.4785 -0.2106 2.4752 H 0 0 0 0 0 0 -7.3294 -1.4135 1.2574 H 0 0 0 0 0 0 -7.1986 -1.7648 -1.1864 H 0 0 0 0 0 0 -4.4620 -0.6315 -3.3149 H 0 0 0 0 0 0 -5.9859 -1.4274 -3.2638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00240385 > 52.4811 > 0.000118271 > 1 > ZINC00240385-353 $$$$ ZINC00240388 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.7273 -1.1125 0.1674 C 0 0 0 0 0 0 6.3454 0.1455 -0.3690 O 0 0 0 0 0 0 5.0289 0.5314 -0.2455 C 0 0 0 0 0 0 4.6761 1.7798 -0.7915 C 0 0 0 0 0 0 3.3542 2.2567 -0.7147 C 0 0 0 0 0 0 2.3481 1.4880 -0.0826 C 0 0 0 0 0 0 2.7023 0.2333 0.4686 C 0 0 0 0 0 0 4.0256 -0.2410 0.3882 C 0 0 0 0 0 0 1.0008 1.9692 -0.0027 N 0 0 0 0 0 0 0.6633 3.2374 0.3530 C 0 0 0 0 0 0 1.3982 4.1752 0.6657 O 0 0 0 0 0 0 -0.8149 3.3196 0.3092 C 0 0 0 0 0 0 -1.6577 4.4077 0.5894 C 0 0 0 0 0 0 -3.0487 4.1895 0.4629 C 0 0 0 0 0 0 -3.5503 2.9220 0.0699 C 0 0 0 0 0 0 -2.6748 1.8434 -0.2060 C 0 0 0 0 0 0 -1.2900 2.0894 -0.0718 C 0 0 0 0 0 0 -0.0988 1.2141 -0.2747 C 0 0 0 0 0 0 -0.1455 0.0323 -0.6283 O 0 0 0 0 0 0 -3.1783 0.6559 -0.5747 N 0 0 0 0 0 0 7.7905 -1.2720 -0.0118 H 0 0 0 0 0 0 6.5653 -1.1518 1.2454 H 0 0 0 0 0 0 6.1864 -1.9304 -0.3105 H 0 0 0 0 0 0 5.4329 2.3793 -1.2759 H 0 0 0 0 0 0 3.1280 3.2208 -1.1476 H 0 0 0 0 0 0 1.9629 -0.3839 0.9592 H 0 0 0 0 0 0 4.2444 -1.2045 0.8214 H 0 0 0 0 0 0 -1.2547 5.3659 0.8883 H 0 0 0 0 0 0 -3.7383 4.9957 0.6679 H 0 0 0 0 0 0 -4.6193 2.7893 -0.0163 H 0 0 0 0 0 0 -2.5718 -0.1246 -0.8036 H 0 0 0 0 0 0 -4.1691 0.5036 -0.6993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00240388 > 64.8352 > 0.000117899 > 1 > ZINC00240388-354 $$$$ ZINC00240392 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -6.4294 -0.0711 -0.0440 C 0 0 0 0 0 0 -5.0163 0.4722 0.0139 C 0 0 0 0 0 0 -4.4143 0.7424 1.2604 C 0 0 0 0 0 0 -3.1003 1.2446 1.3174 C 0 0 0 0 0 0 -2.3844 1.4764 0.1236 C 0 0 0 0 0 0 -2.9821 1.2051 -1.1246 C 0 0 0 0 0 0 -4.2974 0.7027 -1.1778 C 0 0 0 0 0 0 -2.2825 1.4303 -2.2755 O 0 0 0 0 0 0 -1.0631 1.9807 0.1628 N 0 0 0 0 0 0 0.0369 1.1891 0.1467 C 0 0 0 0 0 0 0.1109 -0.0379 0.2367 O 0 0 0 0 0 0 1.2024 2.1045 0.0621 C 0 0 0 0 0 0 2.5787 1.8239 0.0360 C 0 0 0 0 0 0 3.4569 2.9320 -0.0465 C 0 0 0 0 0 0 2.9518 4.2591 -0.0988 C 0 0 0 0 0 0 1.5577 4.5068 -0.0697 C 0 0 0 0 0 0 0.7148 3.3858 0.0114 C 0 0 0 0 0 0 -0.7662 3.2994 0.0635 C 0 0 0 0 0 0 -1.5279 4.2683 0.0673 O 0 0 0 0 0 0 -6.4129 -1.1611 -0.0600 H 0 0 0 0 0 0 -7.0073 0.2507 0.8229 H 0 0 0 0 0 0 -6.9453 0.2788 -0.9387 H 0 0 0 0 0 0 -4.9566 0.5655 2.1783 H 0 0 0 0 0 0 -2.6484 1.4488 2.2772 H 0 0 0 0 0 0 -4.7621 0.4907 -2.1292 H 0 0 0 0 0 0 -2.7733 1.2168 -3.0541 H 0 0 0 0 0 0 2.9429 0.8067 0.0769 H 0 0 0 0 0 0 4.5246 2.7657 -0.0703 H 0 0 0 0 0 0 3.6400 5.0902 -0.1619 H 0 0 0 0 0 0 1.1533 5.5088 -0.1084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00240392 > 32.8718 > 6.34204e-05 > 1 > ZINC00240392-355 $$$$ ZINC00240467 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.1993 1.0456 0.2001 C 0 0 0 0 0 0 -0.7130 1.7870 0.9964 O 0 0 0 0 0 0 -1.9869 1.2887 1.1587 C 0 0 0 0 0 0 -2.4505 0.0785 0.5887 C 0 0 0 0 0 0 -3.7720 -0.3551 0.8080 C 0 0 0 0 0 0 -4.6630 0.4089 1.5993 C 0 0 0 0 0 0 -4.1951 1.6178 2.1671 C 0 0 0 0 0 0 -2.8729 2.0468 1.9470 C 0 0 0 0 0 0 -6.0088 -0.0313 1.8199 N 0 0 0 0 0 0 -6.6310 -0.0107 3.0319 C 0 0 0 0 0 0 -6.1949 0.3597 4.1227 O 0 0 0 0 0 0 -7.9983 -0.5438 2.8170 C 0 0 0 0 0 0 -9.0522 -0.7398 3.7243 C 0 0 0 0 0 0 -10.2547 -1.2762 3.2033 C 0 0 0 0 0 0 -10.3727 -1.5957 1.8233 C 0 0 0 0 0 0 -9.2895 -1.3853 0.9372 C 0 0 0 0 0 0 -8.1135 -0.8527 1.4882 C 0 0 0 0 0 0 -6.8230 -0.5198 0.8424 C 0 0 0 0 0 0 -6.5879 -0.6753 -0.3568 O 0 0 0 0 0 0 -11.5193 -2.1012 1.3548 N 0 0 0 0 0 0 0.3804 0.0550 0.6193 H 0 0 0 0 0 0 1.1550 1.5686 0.1668 H 0 0 0 0 0 0 -0.1573 0.9454 -0.8259 H 0 0 0 0 0 0 -1.8113 -0.5382 -0.0239 H 0 0 0 0 0 0 -4.0904 -1.2840 0.3561 H 0 0 0 0 0 0 -4.8407 2.2320 2.7788 H 0 0 0 0 0 0 -2.5306 2.9712 2.3888 H 0 0 0 0 0 0 -8.9450 -0.4915 4.7708 H 0 0 0 0 0 0 -11.0864 -1.4405 3.8733 H 0 0 0 0 0 0 -9.3472 -1.6180 -0.1169 H 0 0 0 0 0 0 -11.6446 -2.3199 0.3766 H 0 0 0 0 0 0 -12.3208 -2.2467 1.9519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00240467 > 44.0234 > 0.000102119 > 1 > ZINC00240467-356 $$$$ ZINC00240626 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.9106 1.8881 0.1465 C 0 0 0 0 0 0 2.5010 1.3511 -0.0495 C 0 0 0 0 0 0 2.3526 0.0402 -0.5522 C 0 0 0 0 0 0 1.0751 -0.5213 -0.7308 C 0 0 0 0 0 0 -0.0791 0.2197 -0.3955 C 0 0 0 0 0 0 0.0694 1.5369 0.0876 C 0 0 0 0 0 0 1.3444 2.1207 0.2644 C 0 0 0 0 0 0 1.4204 3.5064 0.7752 N 0 3 0 0 0 0 0.6001 3.8436 1.6227 O 0 0 0 0 0 0 2.2777 4.2578 0.3220 O 0 5 0 0 0 0 -1.4550 -0.3505 -0.5900 C 0 0 0 0 0 0 -2.3819 0.3889 -0.9148 O 0 0 0 0 0 0 -1.5554 -1.6531 -0.2771 N 0 0 0 0 0 0 -2.6608 -2.5260 -0.4058 C 0 0 0 0 0 0 -2.5318 -3.7663 0.2550 C 0 0 0 0 0 0 -3.5733 -4.7078 0.1701 C 0 0 0 0 0 0 -4.7153 -4.3886 -0.5805 C 0 0 0 0 0 0 -4.7629 -3.1369 -1.2151 C 0 0 0 0 0 0 -3.7609 -2.2426 -1.1356 N 0 0 0 0 0 0 -5.9592 -2.7248 -2.0438 C 0 0 0 0 0 0 4.1461 2.6273 -0.6201 H 0 0 0 0 0 0 4.0165 2.3584 1.1247 H 0 0 0 0 0 0 4.6543 1.0933 0.0834 H 0 0 0 0 0 0 3.2248 -0.5441 -0.8100 H 0 0 0 0 0 0 0.9932 -1.5178 -1.1414 H 0 0 0 0 0 0 -0.8135 2.1169 0.3221 H 0 0 0 0 0 0 -0.7201 -2.0595 0.1023 H 0 0 0 0 0 0 -1.6531 -4.0058 0.8344 H 0 0 0 0 0 0 -3.4965 -5.6601 0.6738 H 0 0 0 0 0 0 -5.5339 -5.0885 -0.6657 H 0 0 0 0 0 0 -5.8505 -3.0892 -3.0650 H 0 0 0 0 0 0 -6.8793 -3.1310 -1.6245 H 0 0 0 0 0 0 -6.0520 -1.6385 -2.0757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00240626 > -13.2871 > 6.65998e-05 > 1 > ZINC00240626-357 $$$$ ZINC00241993 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4454 1.3836 0.0534 C 0 0 0 0 0 0 -0.1888 1.6033 1.4199 C 0 0 0 0 0 0 -0.0021 0.7773 2.3089 O 0 0 0 0 0 0 -0.9157 2.7251 1.5546 N 0 0 0 0 0 0 -1.6114 3.2122 2.6999 C 0 0 0 0 0 0 -2.1364 2.3293 3.6720 C 0 0 0 0 0 0 -2.8475 2.8233 4.7762 C 0 0 0 0 0 0 -3.0587 4.2043 4.9182 C 0 0 0 0 0 0 -2.5643 5.1152 3.9530 C 0 0 0 0 0 0 -1.8324 4.6112 2.8379 C 0 0 0 0 0 0 -1.3253 5.5233 1.8805 C 0 0 0 0 0 0 -1.5501 6.9030 2.0141 C 0 0 0 0 0 0 -2.2802 7.3952 3.1067 C 0 0 0 0 0 0 -2.7837 6.5144 4.0920 C 0 0 0 0 0 0 -3.5559 6.9939 5.1903 N 0 0 0 0 0 0 -3.5094 8.1909 5.7988 C 0 0 0 0 0 0 -2.7548 9.1077 5.4866 O 0 0 0 0 0 0 -4.4674 8.3791 6.9670 C 0 0 0 0 0 0 0.9825 0.4347 0.0338 H 0 0 0 0 0 0 1.1554 2.1792 -0.1718 H 0 0 0 0 0 0 -0.3172 1.3571 -0.7248 H 0 0 0 0 0 0 -0.9135 3.3418 0.7598 H 0 0 0 0 0 0 -2.0074 1.2603 3.5858 H 0 0 0 0 0 0 -3.2319 2.1361 5.5160 H 0 0 0 0 0 0 -3.6013 4.5393 5.7878 H 0 0 0 0 0 0 -0.7502 5.1914 1.0307 H 0 0 0 0 0 0 -1.1624 7.5905 1.2764 H 0 0 0 0 0 0 -2.4485 8.4604 3.1688 H 0 0 0 0 0 0 -4.1719 6.3178 5.6091 H 0 0 0 0 0 0 -4.2390 7.6750 7.7669 H 0 0 0 0 0 0 -4.3795 9.3890 7.3693 H 0 0 0 0 0 0 -5.4985 8.2308 6.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00241993 > -5.88769 > 0.000106508 > 1 > ZINC00241993-358 $$$$ ZINC00244509 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5182 0.1806 -0.4922 C 0 0 0 0 0 0 -0.0145 1.5561 -0.0177 C 0 0 0 0 0 0 1.5262 1.5339 -0.0163 C 0 0 0 0 0 0 -0.4823 2.6360 -1.0105 C 0 0 0 0 0 0 -0.5452 1.8543 1.3584 C 0 0 0 0 0 0 0.0851 2.0961 2.5477 C 0 0 0 0 0 0 -0.9641 2.3094 3.4854 C 0 0 0 0 0 0 -2.1651 2.2080 2.9220 N 0 0 0 0 0 0 -2.6257 1.7976 0.9455 H 0 0 0 0 0 0 -1.8939 1.9315 1.6305 N 0 0 0 0 0 0 -0.8581 2.6097 4.9151 C 0 0 0 0 0 0 -1.9476 2.7869 5.6793 N 0 0 0 0 0 0 -2.8683 2.7153 5.2762 H 0 0 0 0 0 0 -1.5241 3.0521 6.9650 C 0 0 0 0 0 0 -2.1754 3.3185 8.1820 C 0 0 0 0 0 0 -1.3960 3.5502 9.3335 C 0 0 0 0 0 0 0.0130 3.5131 9.2554 C 0 0 0 0 0 0 0.6544 3.2443 8.0263 C 0 0 0 0 0 0 -0.1037 3.0093 6.8607 C 0 0 0 0 0 0 0.3012 2.7304 5.5674 N 0 0 0 0 0 0 -0.2052 -0.6091 0.1924 H 0 0 0 0 0 0 -1.6061 0.1454 -0.5531 H 0 0 0 0 0 0 -0.1292 -0.0691 -1.4799 H 0 0 0 0 0 0 1.9263 1.3188 -1.0076 H 0 0 0 0 0 0 1.9374 2.4935 0.2999 H 0 0 0 0 0 0 1.9123 0.7727 0.6631 H 0 0 0 0 0 0 -1.5691 2.6740 -1.0868 H 0 0 0 0 0 0 -0.1433 3.6259 -0.7016 H 0 0 0 0 0 0 -0.0923 2.4543 -2.0126 H 0 0 0 0 0 0 1.1453 2.1230 2.7484 H 0 0 0 0 0 0 -3.2529 3.3456 8.2355 H 0 0 0 0 0 0 -1.8772 3.7571 10.2802 H 0 0 0 0 0 0 0.6056 3.6917 10.1422 H 0 0 0 0 0 0 1.7305 3.2148 7.9608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 M END > ZINC00244509 > -11.2247 > 0.000138165 > 1 > ZINC00244509-359 $$$$ ZINC00244509 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1609 0.1398 -0.4448 C 0 0 0 0 0 0 -0.0808 1.6062 -0.0420 C 0 0 0 0 0 0 1.2507 2.3721 -0.1693 C 0 0 0 0 0 0 -1.1074 2.2545 -0.9892 C 0 0 0 0 0 0 -0.5935 1.6665 1.3867 C 0 0 0 0 0 0 -0.0163 2.3060 2.5260 C 0 0 0 0 0 0 -0.8912 2.0419 3.5385 C 0 0 0 0 0 0 -1.9129 1.2929 3.0094 N 0 0 0 0 0 0 -2.7228 0.9336 3.5006 H 0 0 0 0 0 0 -1.7349 1.0621 1.6981 N 0 0 0 0 0 0 -0.8643 2.4183 4.9378 C 0 0 0 0 0 0 -1.3929 3.5611 5.4360 N 0 0 0 0 0 0 -1.8629 4.2615 4.8744 H 0 0 0 0 0 0 -1.1459 3.5788 6.8089 C 0 0 0 0 0 0 -1.4741 4.5112 7.7883 C 0 0 0 0 0 0 -1.0623 4.2162 9.1063 C 0 0 0 0 0 0 -0.3531 3.0350 9.4107 C 0 0 0 0 0 0 -0.0227 2.0939 8.4112 C 0 0 0 0 0 0 -0.4328 2.3909 7.1150 C 0 0 0 0 0 0 0.8809 -0.3410 0.2178 H 0 0 0 0 0 0 -0.7612 -0.4412 -0.3998 H 0 0 0 0 0 0 0.5434 0.0619 -1.4629 H 0 0 0 0 0 0 1.6306 2.3369 -1.1911 H 0 0 0 0 0 0 1.1350 3.4236 0.0956 H 0 0 0 0 0 0 2.0205 1.9471 0.4757 H 0 0 0 0 0 0 -2.0627 1.7289 -0.9584 H 0 0 0 0 0 0 -1.2985 3.2929 -0.7177 H 0 0 0 0 0 0 -0.7629 2.2400 -2.0236 H 0 0 0 0 0 0 0.9029 2.8709 2.5786 H 0 0 0 0 0 0 -2.0158 5.4236 7.5759 H 0 0 0 0 0 0 -1.2936 4.9112 9.9056 H 0 0 0 0 0 0 -0.0559 2.8500 10.4367 H 0 0 0 0 0 0 0.5232 1.1949 8.6657 H 0 0 0 0 0 0 -0.2720 1.6943 5.9169 N 0 3 0 0 0 0 0.2066 0.8147 5.7624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00244509 > 7.6193 > 0.000107851 > 1 > ZINC00244509-360 $$$$ ZINC00248544 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.2280 -0.2910 -0.9331 C 0 0 0 0 0 0 2.1901 1.1279 -0.8968 O 0 0 0 0 0 0 1.0364 1.7363 -0.4522 C 0 0 0 0 0 0 -0.1227 1.0379 -0.0309 C 0 0 0 0 0 0 -1.2597 1.7435 0.4086 C 0 0 0 0 0 0 -1.2559 3.1501 0.4338 C 0 0 0 0 0 0 -0.1081 3.8595 0.0167 C 0 0 0 0 0 0 1.0299 3.1452 -0.4233 C 0 0 0 0 0 0 -0.0980 5.2853 0.0381 N 0 0 0 0 0 0 -0.7354 5.9436 -0.9789 C 0 0 0 0 0 0 -1.3339 5.3942 -1.9077 O 0 0 0 0 0 0 -0.6664 7.4072 -0.8917 C 0 0 0 0 0 0 -0.0305 8.0601 0.1031 C 0 0 0 0 0 0 -0.0695 9.4793 0.0189 C 0 0 0 0 0 0 -0.7715 9.8767 -1.0969 C 0 0 0 0 0 0 -1.3764 8.5116 -2.0313 S 0 0 0 0 0 0 0.5851 7.2699 1.0901 N 0 0 0 0 0 0 1.0688 7.7185 1.8532 H 0 0 0 0 0 0 0.5580 5.9152 1.0749 C 0 0 0 0 0 0 1.1144 5.3093 1.9890 O 0 0 0 0 0 0 1.4694 -0.6928 -1.6061 H 0 0 0 0 0 0 3.2008 -0.6153 -1.3026 H 0 0 0 0 0 0 2.0940 -0.7189 0.0613 H 0 0 0 0 0 0 -0.1659 -0.0402 -0.0358 H 0 0 0 0 0 0 -2.1391 1.2030 0.7261 H 0 0 0 0 0 0 -2.1355 3.6801 0.7699 H 0 0 0 0 0 0 1.9138 3.6775 -0.7425 H 0 0 0 0 0 0 0.3940 10.1371 0.7406 H 0 0 0 0 0 0 -0.9741 10.8838 -1.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00248544 > 20.6319 > 0.000140329 > 1 > ZINC00248544-361 $$$$ ZINC00248764 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.8590 1.5046 2.8398 C 0 0 0 0 0 0 5.4092 2.4981 1.9313 O 0 0 0 0 0 0 5.5505 3.8248 2.2819 C 0 0 0 0 0 0 6.0807 4.2513 3.5260 C 0 0 0 0 0 0 6.1996 5.6219 3.8234 C 0 0 0 0 0 0 5.7919 6.5844 2.8837 C 0 0 0 0 0 0 5.2650 6.1738 1.6464 C 0 0 0 0 0 0 5.1384 4.8017 1.3413 C 0 0 0 0 0 0 4.5656 4.3921 -0.0177 C 0 0 0 0 0 0 3.4011 3.4735 0.0275 N 0 0 0 0 0 0 3.5178 2.2631 -0.5898 C 0 0 0 0 0 0 4.4713 1.9329 -1.3012 O 0 0 0 0 0 0 2.4003 1.2834 -0.3847 C 0 0 0 0 0 0 2.4247 -0.0080 -0.9475 C 0 0 0 0 0 0 1.3379 -0.8678 -0.7023 C 0 0 0 0 0 0 0.2791 -0.3985 0.0932 C 0 0 0 0 0 0 0.2585 0.8385 0.6313 N 0 0 0 0 0 0 1.3010 1.6625 0.3976 C 0 0 0 0 0 0 1.3205 2.9561 0.9316 N 0 0 0 0 0 0 0.5236 3.2438 1.4768 H 0 0 0 0 0 0 2.3053 3.8532 0.7548 C 0 0 0 0 0 0 2.1616 4.9809 1.2273 O 0 0 0 0 0 0 6.9264 1.6029 3.0424 H 0 0 0 0 0 0 5.3053 1.5435 3.7787 H 0 0 0 0 0 0 5.6964 0.5198 2.4021 H 0 0 0 0 0 0 6.4048 3.5457 4.2748 H 0 0 0 0 0 0 6.6033 5.9348 4.7751 H 0 0 0 0 0 0 5.8795 7.6369 3.1117 H 0 0 0 0 0 0 4.9473 6.9208 0.9338 H 0 0 0 0 0 0 5.4066 4.0017 -0.5920 H 0 0 0 0 0 0 4.2528 5.2856 -0.5595 H 0 0 0 0 0 0 3.2564 -0.3373 -1.5540 H 0 0 0 0 0 0 1.3156 -1.8661 -1.1144 H 0 0 0 0 0 0 -0.5720 -1.0295 0.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00248764 > -53.732 > 9.57312e-05 > 1 > ZINC00248764-362 $$$$ ZINC00250359 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 10.2504 4.2926 -0.0458 C 0 0 0 0 0 0 8.7371 4.3572 -0.0533 C 0 0 0 0 0 0 8.0805 5.6024 -0.0849 C 0 0 0 0 0 0 6.6728 5.6587 -0.0889 C 0 0 0 0 0 0 5.8907 4.4793 -0.0603 C 0 0 0 0 0 0 6.5689 3.2377 -0.0266 C 0 0 0 0 0 0 7.9762 3.1729 -0.0224 C 0 0 0 0 0 0 4.4100 4.5387 -0.0647 C 0 0 0 0 0 0 3.6511 3.4092 -0.0369 N 0 0 0 0 0 0 2.4205 3.9276 -0.0527 C 0 0 0 0 0 0 2.4147 5.2882 -0.0879 O 0 0 0 0 0 0 3.7561 5.6926 -0.0958 N 0 0 0 0 0 0 1.1374 3.2097 -0.0365 C 0 0 0 0 0 0 1.1795 1.7956 0.0001 C 0 0 0 0 0 0 -0.0024 1.0312 0.0176 C 0 0 0 0 0 0 -1.2511 1.6757 -0.0014 C 0 0 0 0 0 0 -1.3125 3.0802 -0.0378 C 0 0 0 0 0 0 -0.1348 3.8545 -0.0556 C 0 0 0 0 0 0 -0.2991 5.2134 -0.0910 O 0 0 0 0 0 0 10.6222 4.3050 0.9790 H 0 0 0 0 0 0 10.6041 3.3813 -0.5289 H 0 0 0 0 0 0 10.6794 5.1423 -0.5777 H 0 0 0 0 0 0 8.6510 6.5201 -0.1056 H 0 0 0 0 0 0 6.1877 6.6239 -0.1140 H 0 0 0 0 0 0 6.0009 2.3188 -0.0031 H 0 0 0 0 0 0 8.4657 2.2099 0.0053 H 0 0 0 0 0 0 2.1334 1.2874 0.0150 H 0 0 0 0 0 0 0.0501 -0.0480 0.0456 H 0 0 0 0 0 0 -2.1626 1.0957 0.0119 H 0 0 0 0 0 0 -2.2751 3.5715 -0.0523 H 0 0 0 0 0 0 0.5092 5.7122 -0.1024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00250359 > 32.8864 > 0.000132797 > 1 > ZINC00250359-363 $$$$ ZINC00251341 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.8905 1.3486 -0.0109 C 0 0 0 0 0 0 2.4039 1.1314 -0.0638 C 0 0 0 0 0 0 1.8369 -0.1206 -0.1337 C 0 0 0 0 0 0 0.0880 0.0613 -0.1951 S 0 0 0 0 0 0 0.1361 1.8097 -0.1115 C 0 0 0 0 0 0 1.4749 2.1328 -0.0520 N 0 0 0 0 0 0 1.5047 3.5159 0.0084 C 0 0 0 0 0 0 0.1945 3.9315 -0.0156 C 0 0 0 0 0 0 -0.6678 2.8338 -0.0907 N 0 0 0 0 0 0 -0.3343 5.3030 0.0271 C 0 0 0 0 0 0 0.5474 6.4045 0.1062 C 0 0 0 0 0 0 0.0500 7.7223 0.1475 C 0 0 0 0 0 0 -1.3379 7.9531 0.1100 C 0 0 0 0 0 0 -2.2263 6.8644 0.0312 C 0 0 0 0 0 0 -1.7263 5.5478 -0.0100 C 0 0 0 0 0 0 2.4037 -1.4819 -0.2015 C 0 0 0 0 0 0 3.5608 -1.6783 -0.5485 O 0 0 0 0 0 0 1.6304 -2.4878 0.1830 N 0 0 0 0 0 0 4.3616 1.0641 -0.9524 H 0 0 0 0 0 0 4.1472 2.3898 0.1820 H 0 0 0 0 0 0 4.3503 0.7511 0.7770 H 0 0 0 0 0 0 2.4361 4.0534 0.0601 H 0 0 0 0 0 0 1.6141 6.2457 0.1355 H 0 0 0 0 0 0 0.7342 8.5561 0.2078 H 0 0 0 0 0 0 -1.7208 8.9630 0.1414 H 0 0 0 0 0 0 -3.2924 7.0361 0.0019 H 0 0 0 0 0 0 -2.4195 4.7214 -0.0708 H 0 0 0 0 0 0 0.6873 -2.3128 0.4866 H 0 0 0 0 0 0 2.0206 -3.4155 0.1579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00251341 > -31.4644 > 0.000142222 > 1 > ZINC00251341-364 $$$$ ZINC00251341 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.8695 1.2141 0.4167 C 0 0 0 0 0 0 2.4117 1.1007 0.0649 C 0 0 0 0 0 0 1.8143 -0.1037 -0.2605 C 0 0 0 0 0 0 0.1165 0.1735 -0.6521 S 0 0 0 0 0 0 0.2587 1.8867 -0.3396 C 0 0 0 0 0 0 1.5431 2.1546 0.0173 N 0 0 0 0 0 0 1.5272 3.5429 0.2211 C 0 0 0 0 0 0 0.2338 3.9931 -0.0226 C 0 0 0 0 0 0 -0.3336 5.3402 0.0237 C 0 0 0 0 0 0 0.4517 6.4447 -0.3720 C 0 0 0 0 0 0 -0.0826 7.7474 -0.3380 C 0 0 0 0 0 0 -1.4052 7.9553 0.0956 C 0 0 0 0 0 0 -2.1932 6.8604 0.4968 C 0 0 0 0 0 0 -1.6605 5.5569 0.4612 C 0 0 0 0 0 0 2.3506 -1.4723 -0.4182 C 0 0 0 0 0 0 3.4612 -1.6528 -0.8953 O 0 0 0 0 0 0 1.6334 -2.4996 0.0278 N 0 0 0 0 0 0 4.5007 1.0249 -0.4532 H 0 0 0 0 0 0 4.1262 2.2030 0.7964 H 0 0 0 0 0 0 4.1533 0.4915 1.1832 H 0 0 0 0 0 0 2.4211 4.0779 0.5182 H 0 0 0 0 0 0 1.4666 6.3055 -0.7154 H 0 0 0 0 0 0 0.5205 8.5907 -0.6454 H 0 0 0 0 0 0 -1.8141 8.9563 0.1237 H 0 0 0 0 0 0 -3.2060 7.0263 0.8373 H 0 0 0 0 0 0 -2.2801 4.7371 0.7928 H 0 0 0 0 0 0 0.7522 -2.3950 0.5011 H 0 0 0 0 0 0 2.0532 -3.4139 -0.0718 H 0 0 0 0 0 0 -0.5679 2.9230 -0.3868 N 0 3 0 0 0 0 -1.5445 2.9511 -0.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00251341 > 27.3026 > 0.000123665 > 1 > ZINC00251341-365 $$$$ ZINC00251957 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.0739 10.5506 2.9812 C 0 0 0 0 0 0 2.0052 10.5980 1.4822 C 0 0 0 0 0 0 2.0341 9.5442 0.5294 C 0 0 0 0 0 0 1.9878 10.1450 -0.6974 C 0 0 0 0 0 0 1.8776 11.4871 -0.5127 O 0 0 0 0 0 0 1.8869 11.7635 0.8632 N 0 0 0 0 0 0 2.0373 9.6704 -2.1115 C 0 0 0 0 0 0 2.1817 8.0859 0.8293 C 0 0 0 0 0 0 2.8290 7.7203 1.8072 O 0 0 0 0 0 0 1.4919 7.2701 0.0137 N 0 0 0 0 0 0 1.4440 5.8492 -0.0054 C 0 0 0 0 0 0 2.4304 5.0258 0.5897 C 0 0 0 0 0 0 2.3297 3.6236 0.5113 C 0 0 0 0 0 0 1.2496 3.0263 -0.1674 C 0 0 0 0 0 0 1.1463 1.6223 -0.2473 C 0 0 0 0 0 0 0.0646 1.0318 -0.9293 C 0 0 0 0 0 0 -0.9160 1.8426 -1.5332 C 0 0 0 0 0 0 -0.8171 3.2457 -1.4562 C 0 0 0 0 0 0 0.2641 3.8423 -0.7742 C 0 0 0 0 0 0 0.3687 5.2461 -0.6934 C 0 0 0 0 0 0 3.0552 10.2106 3.3118 H 0 0 0 0 0 0 1.8943 11.5309 3.4232 H 0 0 0 0 0 0 1.3319 9.8620 3.3842 H 0 0 0 0 0 0 1.0509 9.3548 -2.4497 H 0 0 0 0 0 0 2.3789 10.4674 -2.7726 H 0 0 0 0 0 0 2.7257 8.8322 -2.2193 H 0 0 0 0 0 0 0.8910 7.7363 -0.6441 H 0 0 0 0 0 0 3.2793 5.4468 1.1079 H 0 0 0 0 0 0 3.0893 3.0111 0.9744 H 0 0 0 0 0 0 1.8941 0.9932 0.2134 H 0 0 0 0 0 0 -0.0127 -0.0443 -0.9885 H 0 0 0 0 0 0 -1.7454 1.3877 -2.0552 H 0 0 0 0 0 0 -1.5754 3.8580 -1.9219 H 0 0 0 0 0 0 -0.3895 5.8583 -1.1588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC00251957 > 1.3263 > 0.000132078 > 1 > ZINC00251957-366 $$$$ ZINC00251961 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.1876 2.6054 -3.2601 C 0 0 0 0 0 0 2.0913 2.7712 -1.7710 C 0 0 0 0 0 0 1.1157 2.2914 -0.8562 C 0 0 0 0 0 0 1.5331 2.6903 0.3827 C 0 0 0 0 0 0 2.6690 3.4222 0.2364 O 0 0 0 0 0 0 3.0122 3.4702 -1.1236 N 0 0 0 0 0 0 1.0399 2.4994 1.7784 C 0 0 0 0 0 0 -0.0708 1.4448 -1.1933 C 0 0 0 0 0 0 -0.0214 0.6567 -2.1344 O 0 0 0 0 0 0 -1.1651 1.6910 -0.4550 N 0 0 0 0 0 0 -2.4398 1.0577 -0.4969 C 0 0 0 0 0 0 -2.5918 -0.2790 -0.9400 C 0 0 0 0 0 0 -3.8541 -0.8983 -0.9334 C 0 0 0 0 0 0 -4.9811 -0.1962 -0.4738 C 0 0 0 0 0 0 -4.8489 1.1301 -0.0185 C 0 0 0 0 0 0 -3.5786 1.7672 -0.0265 C 0 0 0 0 0 0 -3.4870 3.1056 0.4320 C 0 0 0 0 0 0 -4.6297 3.7875 0.8932 C 0 0 0 0 0 0 -5.8803 3.1445 0.9014 C 0 0 0 0 0 0 -5.9894 1.8186 0.4447 C 0 0 0 0 0 0 1.2585 2.9014 -3.7463 H 0 0 0 0 0 0 2.9916 3.2095 -3.6809 H 0 0 0 0 0 0 2.3808 1.5650 -3.5207 H 0 0 0 0 0 0 0.6425 1.4942 1.9190 H 0 0 0 0 0 0 1.8497 2.6393 2.4950 H 0 0 0 0 0 0 0.2558 3.2179 2.0150 H 0 0 0 0 0 0 -1.0939 2.4723 0.1726 H 0 0 0 0 0 0 -1.7451 -0.8548 -1.2837 H 0 0 0 0 0 0 -3.9549 -1.9171 -1.2785 H 0 0 0 0 0 0 -5.9461 -0.6823 -0.4712 H 0 0 0 0 0 0 -2.5500 3.6394 0.4298 H 0 0 0 0 0 0 -4.5480 4.8086 1.2372 H 0 0 0 0 0 0 -6.7571 3.6687 1.2535 H 0 0 0 0 0 0 -6.9545 1.3329 0.4505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00251961 > 1.28026 > 8.66209e-05 > 1 > ZINC00251961-367 $$$$ ZINC00255416 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4031 2.7617 2.1859 C 0 0 0 0 0 0 -2.9149 2.4966 2.2371 C 0 0 0 0 0 0 -2.2194 2.0358 1.1075 C 0 0 0 0 0 0 -0.8389 1.8121 1.2252 C 0 0 0 0 0 0 -0.2145 2.0566 2.4616 C 0 0 0 0 0 0 -0.9876 2.5083 3.5522 C 0 0 0 0 0 0 -2.3111 2.7367 3.4153 N 0 0 0 0 0 0 -0.2712 2.7459 4.7479 N 0 0 0 0 0 0 -0.7349 2.8889 6.0006 C 0 0 0 0 0 0 -1.8958 2.7307 6.3706 O 0 0 0 0 0 0 0.3291 3.2239 7.0047 C 0 0 0 0 0 0 1.1817 4.3287 6.7686 C 0 0 0 0 0 0 2.1416 4.7107 7.7250 C 0 0 0 0 0 0 2.2520 3.9974 8.9319 C 0 0 0 0 0 0 1.4080 2.8973 9.1755 C 0 0 0 0 0 0 0.4500 2.4936 8.2184 C 0 0 0 0 0 0 -0.3670 1.2992 8.4977 N 0 3 0 0 0 0 -0.9287 1.2401 9.5861 O 0 0 0 0 0 0 -0.3566 0.3936 7.6693 O 0 5 0 0 0 0 -4.5905 3.7813 1.8504 H 0 0 0 0 0 0 -4.8514 2.6374 3.1724 H 0 0 0 0 0 0 -4.8965 2.0725 1.5009 H 0 0 0 0 0 0 -2.7304 1.8558 0.1729 H 0 0 0 0 0 0 -0.2666 1.4574 0.3806 H 0 0 0 0 0 0 0.8460 1.8805 2.5590 H 0 0 0 0 0 0 0.7271 2.7956 4.6547 H 0 0 0 0 0 0 1.0819 4.9108 5.8629 H 0 0 0 0 0 0 2.7819 5.5622 7.5410 H 0 0 0 0 0 0 2.9813 4.2941 9.6724 H 0 0 0 0 0 0 1.4969 2.3453 10.1006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00255416 > -28.8537 > 0.000110737 > 1 > ZINC00255416-368 $$$$ ZINC00257517 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 7.3486 10.6577 -0.2848 C 0 0 0 0 0 0 6.4157 9.5200 -0.0045 C 0 0 0 0 0 0 5.0105 9.4524 -0.2396 C 0 0 0 0 0 0 4.6860 8.2007 0.1946 C 0 0 0 0 0 0 5.8284 7.5982 0.6669 N 0 0 0 0 0 0 5.8900 6.6974 1.1184 H 0 0 0 0 0 0 6.9000 8.4066 0.5383 N 0 0 0 0 0 0 3.3285 7.6114 0.1651 C 0 0 0 0 0 0 2.3314 8.3309 0.1221 O 0 0 0 0 0 0 3.2803 6.2700 0.1184 N 0 0 0 0 0 0 2.1339 5.5449 0.1239 N 0 0 0 0 0 0 2.2371 4.2718 -0.0182 C 0 0 0 0 0 0 1.0826 3.3521 -0.0253 C 0 0 0 0 0 0 1.3331 1.9883 -0.3046 C 0 0 0 0 0 0 0.2824 1.0504 -0.3308 C 0 0 0 0 0 0 -1.0366 1.4666 -0.0756 C 0 0 0 0 0 0 -1.2993 2.8199 0.2063 C 0 0 0 0 0 0 -0.2523 3.7620 0.2340 C 0 0 0 0 0 0 -0.5608 5.0492 0.5196 F 0 0 0 0 0 0 7.8225 11.0076 0.6323 H 0 0 0 0 0 0 8.1369 10.3551 -0.9739 H 0 0 0 0 0 0 6.8208 11.5007 -0.7301 H 0 0 0 0 0 0 4.3429 10.1917 -0.6581 H 0 0 0 0 0 0 4.1371 5.7503 0.0367 H 0 0 0 0 0 0 3.2240 3.8251 -0.1481 H 0 0 0 0 0 0 2.3388 1.6481 -0.5055 H 0 0 0 0 0 0 0.4882 0.0115 -0.5476 H 0 0 0 0 0 0 -1.8465 0.7512 -0.0948 H 0 0 0 0 0 0 -2.3095 3.1462 0.4053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00257517 > 25.9601 > 9.64198e-05 > 1 > ZINC00257517-369 $$$$ ZINC00257517 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 7.3187 10.7611 -0.0162 C 0 0 0 0 0 0 6.3945 9.5917 -0.0104 C 0 0 0 0 0 0 5.0302 9.5239 -0.0305 C 0 0 0 0 0 0 4.7406 8.1279 -0.0109 C 0 0 0 0 0 0 5.8467 7.3851 0.0191 N 0 0 0 0 0 0 7.8187 8.0114 0.0390 H 0 0 0 0 0 0 6.8459 8.2908 0.0190 N 0 0 0 0 0 0 3.3216 7.6292 -0.0244 C 0 0 0 0 0 0 2.3576 8.3963 -0.0527 O 0 0 0 0 0 0 3.2420 6.2932 -0.0026 N 0 0 0 0 0 0 2.0936 5.5705 -0.0081 N 0 0 0 0 0 0 2.2113 4.2914 0.0158 C 0 0 0 0 0 0 1.0657 3.3609 0.0140 C 0 0 0 0 0 0 1.3486 1.9754 0.0423 C 0 0 0 0 0 0 0.3095 1.0243 0.0425 C 0 0 0 0 0 0 -1.0309 1.4493 0.0143 C 0 0 0 0 0 0 -1.3264 2.8247 -0.0140 C 0 0 0 0 0 0 -0.2911 3.7803 -0.0143 C 0 0 0 0 0 0 -0.6341 5.0900 -0.0422 F 0 0 0 0 0 0 7.9428 10.7684 0.8775 H 0 0 0 0 0 0 7.9703 10.7379 -0.8897 H 0 0 0 0 0 0 6.7596 11.6968 -0.0410 H 0 0 0 0 0 0 4.3214 10.3394 -0.0556 H 0 0 0 0 0 0 4.1227 5.7981 0.0196 H 0 0 0 0 0 0 3.2078 3.8471 0.0390 H 0 0 0 0 0 0 2.3719 1.6288 0.0642 H 0 0 0 0 0 0 0.5412 -0.0314 0.0643 H 0 0 0 0 0 0 -1.8320 0.7239 0.0144 H 0 0 0 0 0 0 -2.3533 3.1585 -0.0357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00257517 > 37.3047 > 0.000130694 > 1 > ZINC00257517-370 $$$$ ZINC00259003 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.8206 -4.3798 5.3167 C 0 0 0 0 0 0 7.4458 -3.1641 4.6263 C 0 0 0 0 0 0 6.7946 -2.5394 3.5189 C 0 0 0 0 0 0 7.3670 -1.3861 2.9340 C 0 0 0 0 0 0 8.5620 -0.8428 3.4310 C 0 0 0 0 0 0 9.2113 -1.4651 4.5085 C 0 0 0 0 0 0 8.6798 -2.6295 5.1034 C 0 0 0 0 0 0 9.4429 -3.2463 6.2072 N 0 3 0 0 0 0 9.8913 -2.4985 7.0703 O 0 0 0 0 0 0 9.6240 -4.4593 6.1891 O 0 5 0 0 0 0 5.5286 -3.0880 2.9149 C 0 0 0 0 0 0 5.4119 -4.2873 2.6742 O 0 0 0 0 0 0 4.5709 -2.1646 2.7262 N 0 0 0 0 0 0 3.2691 -2.3109 2.1728 C 0 0 0 0 0 0 2.3456 -1.2585 2.4133 C 0 0 0 0 0 0 1.0335 -1.3051 1.8906 C 0 0 0 0 0 0 0.6753 -2.4208 1.1203 C 0 0 0 0 0 0 1.5656 -3.4434 0.8720 C 0 0 0 0 0 0 2.8747 -3.4230 1.3791 C 0 0 0 0 0 0 0.9685 -4.3867 0.0999 O 0 0 0 0 0 0 -0.3392 -3.9276 -0.1265 C 0 0 0 0 0 0 -0.5089 -2.6896 0.5154 O 0 0 0 0 0 0 7.1511 -5.2985 4.8304 H 0 0 0 0 0 0 7.0860 -4.4372 6.3719 H 0 0 0 0 0 0 5.7315 -4.3569 5.2933 H 0 0 0 0 0 0 6.8989 -0.9173 2.0793 H 0 0 0 0 0 0 8.9916 0.0381 2.9750 H 0 0 0 0 0 0 10.1411 -1.0572 4.8794 H 0 0 0 0 0 0 4.8073 -1.2498 3.0737 H 0 0 0 0 0 0 2.6332 -0.4042 3.0087 H 0 0 0 0 0 0 0.3258 -0.5104 2.0743 H 0 0 0 0 0 0 3.5387 -4.2421 1.1479 H 0 0 0 0 0 0 -1.0535 -4.6485 0.2733 H 0 0 0 0 0 0 -0.5057 -3.8114 -1.1981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00259003 > 45.872 > 6.21689e-05 > 1 > ZINC00259003-371 $$$$ ZINC00259244 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.4899 0.1820 -0.1084 C 0 0 0 0 0 0 5.0612 0.6818 -0.0534 C 0 0 0 0 0 0 4.4098 1.0942 -1.2316 C 0 0 0 0 0 0 3.0815 1.5535 -1.1789 C 0 0 0 0 0 0 2.3894 1.6029 0.0523 C 0 0 0 0 0 0 3.0461 1.1938 1.2422 C 0 0 0 0 0 0 4.3774 0.7318 1.1774 C 0 0 0 0 0 0 2.3513 1.2457 2.5924 C 0 0 0 0 0 0 1.0450 2.0683 0.0680 N 0 0 0 0 0 0 -0.0342 1.2598 0.2110 C 0 0 0 0 0 0 -0.0712 0.0394 0.3726 O 0 0 0 0 0 0 -1.2282 2.1351 0.1512 C 0 0 0 0 0 0 -2.5880 1.7993 0.2546 C 0 0 0 0 0 0 -3.5184 2.8595 0.1602 C 0 0 0 0 0 0 -3.0787 4.1950 -0.0299 C 0 0 0 0 0 0 -1.6999 4.5031 -0.1305 C 0 0 0 0 0 0 -0.7920 3.4253 -0.0332 C 0 0 0 0 0 0 0.6984 3.3706 -0.0925 C 0 0 0 0 0 0 1.4400 4.3433 -0.2550 O 0 0 0 0 0 0 -1.3138 5.7753 -0.3096 N 0 0 0 0 0 0 6.5042 -0.9026 -0.2173 H 0 0 0 0 0 0 7.0251 0.6198 -0.9515 H 0 0 0 0 0 0 7.0279 0.4440 0.8030 H 0 0 0 0 0 0 4.9250 1.0598 -2.1807 H 0 0 0 0 0 0 2.5987 1.8672 -2.0933 H 0 0 0 0 0 0 4.8814 0.4137 2.0787 H 0 0 0 0 0 0 1.5984 0.4601 2.6616 H 0 0 0 0 0 0 3.0606 1.1016 3.4077 H 0 0 0 0 0 0 1.8676 2.2107 2.7442 H 0 0 0 0 0 0 -2.9021 0.7746 0.3993 H 0 0 0 0 0 0 -4.5762 2.6519 0.2336 H 0 0 0 0 0 0 -3.8169 4.9812 -0.0975 H 0 0 0 0 0 0 -0.3324 6.0209 -0.3888 H 0 0 0 0 0 0 -1.9732 6.5367 -0.3846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00259244 > 60.4692 > 7.02689e-05 > 1 > ZINC00259244-372 $$$$ ZINC00259246 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.9647 -5.9231 0.1617 C 0 0 0 0 0 0 2.5351 -4.4672 0.1533 C 0 0 0 0 0 0 1.2681 -4.1168 0.6610 C 0 0 0 0 0 0 0.8464 -2.7750 0.6657 C 0 0 0 0 0 0 1.6866 -1.7558 0.1588 C 0 0 0 0 0 0 2.9578 -2.1143 -0.3507 C 0 0 0 0 0 0 3.3857 -3.4582 -0.3551 C 0 0 0 0 0 0 4.7585 -3.7993 -0.9065 C 0 0 0 0 0 0 1.2596 -0.3884 0.1616 N 0 0 0 0 0 0 2.0357 0.6519 0.5667 C 0 0 0 0 0 0 3.1926 0.6384 0.9900 O 0 0 0 0 0 0 1.2237 1.8812 0.4138 C 0 0 0 0 0 0 1.5617 3.2155 0.6938 C 0 0 0 0 0 0 0.5704 4.1927 0.4468 C 0 0 0 0 0 0 -0.7014 3.8220 -0.0609 C 0 0 0 0 0 0 -1.0127 2.4675 -0.3335 C 0 0 0 0 0 0 -0.0037 1.5121 -0.0774 C 0 0 0 0 0 0 0.0280 0.0292 -0.2404 C 0 0 0 0 0 0 -0.9089 -0.6508 -0.6691 O 0 0 0 0 0 0 -2.2241 2.1470 -0.8125 N 0 0 0 0 0 0 3.1717 -6.2658 -0.8522 H 0 0 0 0 0 0 3.8645 -6.0518 0.7634 H 0 0 0 0 0 0 2.1888 -6.5651 0.5792 H 0 0 0 0 0 0 0.6076 -4.8774 1.0515 H 0 0 0 0 0 0 -0.1316 -2.5418 1.0624 H 0 0 0 0 0 0 3.6184 -1.3540 -0.7429 H 0 0 0 0 0 0 4.6711 -4.4784 -1.7547 H 0 0 0 0 0 0 5.2860 -2.9073 -1.2452 H 0 0 0 0 0 0 5.3695 -4.2761 -0.1400 H 0 0 0 0 0 0 2.5372 3.4764 1.0811 H 0 0 0 0 0 0 0.7823 5.2332 0.6467 H 0 0 0 0 0 0 -1.4364 4.5941 -0.2378 H 0 0 0 0 0 0 -2.4637 1.1864 -1.0350 H 0 0 0 0 0 0 -2.9279 2.8425 -1.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00259246 > 61.0122 > 0.000134007 > 1 > ZINC00259246-373 $$$$ ZINC00259248 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 9.0570 2.6957 -0.0984 C 0 0 0 0 0 0 7.5432 2.6663 -0.0624 C 0 0 0 0 0 0 6.8042 2.8042 -1.2529 C 0 0 0 0 0 0 5.3985 2.7720 -1.2179 C 0 0 0 0 0 0 4.7166 2.5987 0.0079 C 0 0 0 0 0 0 5.4594 2.4661 1.2101 C 0 0 0 0 0 0 6.8690 2.4967 1.1630 C 0 0 0 0 0 0 4.7734 2.2967 2.5553 C 0 0 0 0 0 0 3.2942 2.5658 0.0053 N 0 0 0 0 0 0 2.5185 3.6622 -0.1977 C 0 0 0 0 0 0 2.8601 4.8295 -0.3897 O 0 0 0 0 0 0 1.1122 3.1917 -0.1435 C 0 0 0 0 0 0 -0.0913 3.9023 -0.2801 C 0 0 0 0 0 0 -1.2907 3.1568 -0.1761 C 0 0 0 0 0 0 -1.2604 1.7547 0.0557 C 0 0 0 0 0 0 -0.0290 1.0700 0.1886 C 0 0 0 0 0 0 1.1397 1.8396 0.0801 C 0 0 0 0 0 0 2.5615 1.4333 0.1713 C 0 0 0 0 0 0 2.9486 0.2813 0.3706 O 0 0 0 0 0 0 -2.4074 1.0728 0.1502 N 0 0 0 0 0 0 9.4502 1.6825 -0.1840 H 0 0 0 0 0 0 9.4168 3.2775 -0.9474 H 0 0 0 0 0 0 9.4581 3.1451 0.8105 H 0 0 0 0 0 0 7.3112 2.9348 -2.1980 H 0 0 0 0 0 0 4.8488 2.8809 -2.1417 H 0 0 0 0 0 0 7.4406 2.3906 2.0738 H 0 0 0 0 0 0 4.3478 1.2965 2.6404 H 0 0 0 0 0 0 5.4769 2.4316 3.3772 H 0 0 0 0 0 0 3.9767 3.0298 2.6812 H 0 0 0 0 0 0 -0.0959 4.9688 -0.4559 H 0 0 0 0 0 0 -2.2355 3.6718 -0.2756 H 0 0 0 0 0 0 0.0281 0.0051 0.3658 H 0 0 0 0 0 0 -2.4216 0.0715 0.2831 H 0 0 0 0 0 0 -3.3046 1.5207 0.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00259248 > 39.6954 > 0.000107005 > 1 > ZINC00259248-374 $$$$ ZINC00259250 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7785 -0.7331 0.1239 C 0 0 0 0 0 0 2.4635 0.0252 0.1234 C 0 0 0 0 0 0 1.2883 -0.6278 0.5456 C 0 0 0 0 0 0 0.0572 0.0524 0.5555 C 0 0 0 0 0 0 -0.0216 1.4025 0.1398 C 0 0 0 0 0 0 1.1624 2.0524 -0.2843 C 0 0 0 0 0 0 2.3994 1.3750 -0.2936 C 0 0 0 0 0 0 3.6462 2.1104 -0.7516 C 0 0 0 0 0 0 -1.2743 2.0977 0.1479 N 0 0 0 0 0 0 -1.4434 3.3620 0.6265 C 0 0 0 0 0 0 -0.6127 4.1242 1.1231 O 0 0 0 0 0 0 -2.8775 3.6957 0.4469 C 0 0 0 0 0 0 -3.5875 4.8642 0.7678 C 0 0 0 0 0 0 -4.9713 4.8758 0.4682 C 0 0 0 0 0 0 -5.5971 3.7483 -0.1299 C 0 0 0 0 0 0 -4.8504 2.5867 -0.4396 C 0 0 0 0 0 0 -3.4818 2.6105 -0.1286 C 0 0 0 0 0 0 -2.4413 1.5746 -0.3225 C 0 0 0 0 0 0 -2.6515 0.4688 -0.8231 O 0 0 0 0 0 0 -6.9061 3.7833 -0.4038 N 0 0 0 0 0 0 4.1999 -0.7672 -0.8808 H 0 0 0 0 0 0 4.4969 -0.2502 0.7866 H 0 0 0 0 0 0 3.6464 -1.7599 0.4656 H 0 0 0 0 0 0 1.3223 -1.6591 0.8656 H 0 0 0 0 0 0 -0.8240 -0.4795 0.8855 H 0 0 0 0 0 0 1.1293 3.0836 -0.6066 H 0 0 0 0 0 0 4.0810 1.6190 -1.6220 H 0 0 0 0 0 0 3.4236 3.1418 -1.0261 H 0 0 0 0 0 0 4.3905 2.1313 0.0445 H 0 0 0 0 0 0 -3.0953 5.7123 1.2227 H 0 0 0 0 0 0 -5.5488 5.7587 0.7019 H 0 0 0 0 0 0 -5.2960 1.7131 -0.8945 H 0 0 0 0 0 0 -7.3811 3.0026 -0.8342 H 0 0 0 0 0 0 -7.4713 4.5958 -0.2028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00259250 > 40.1873 > 0.000108233 > 1 > ZINC00259250-375 $$$$ ZINC00259251 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.1788 -1.3947 -0.0653 C 0 0 0 0 0 0 6.6849 -1.1868 0.1889 C 0 0 0 0 0 0 6.3152 0.0808 -0.3335 O 0 0 0 0 0 0 5.0011 0.4782 -0.2165 C 0 0 0 0 0 0 4.6665 1.7370 -0.7497 C 0 0 0 0 0 0 3.3491 2.2270 -0.6789 C 0 0 0 0 0 0 2.3291 1.4612 -0.0659 C 0 0 0 0 0 0 2.6649 0.1959 0.4724 C 0 0 0 0 0 0 3.9838 -0.2915 0.3980 C 0 0 0 0 0 0 0.9862 1.9556 0.0078 N 0 0 0 0 0 0 0.6589 3.2228 0.3766 C 0 0 0 0 0 0 1.4007 4.1487 0.7079 O 0 0 0 0 0 0 -0.8178 3.3213 0.3204 C 0 0 0 0 0 0 -1.6517 4.4147 0.6069 C 0 0 0 0 0 0 -3.0437 4.2129 0.4649 C 0 0 0 0 0 0 -3.5550 2.9559 0.0511 C 0 0 0 0 0 0 -2.6884 1.8716 -0.2305 C 0 0 0 0 0 0 -1.3024 2.1011 -0.0806 C 0 0 0 0 0 0 -0.1187 1.2158 -0.2838 C 0 0 0 0 0 0 -0.1746 0.0392 -0.6529 O 0 0 0 0 0 0 -3.2010 0.6944 -0.6189 N 0 0 0 0 0 0 8.3999 -1.3647 -1.1324 H 0 0 0 0 0 0 8.7683 -0.6171 0.4208 H 0 0 0 0 0 0 8.5107 -2.3587 0.3199 H 0 0 0 0 0 0 6.4858 -1.2299 1.2609 H 0 0 0 0 0 0 6.1160 -1.9803 -0.2983 H 0 0 0 0 0 0 5.4342 2.3343 -1.2194 H 0 0 0 0 0 0 3.1371 3.1989 -1.1015 H 0 0 0 0 0 0 1.9146 -0.4196 0.9482 H 0 0 0 0 0 0 4.1882 -1.2627 0.8209 H 0 0 0 0 0 0 -1.2414 5.3646 0.9216 H 0 0 0 0 0 0 -3.7266 5.0238 0.6739 H 0 0 0 0 0 0 -4.6244 2.8357 -0.0464 H 0 0 0 0 0 0 -2.6006 -0.0896 -0.8521 H 0 0 0 0 0 0 -4.1922 0.5542 -0.7543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00259251 > 63.1346 > 0.000127081 > 1 > ZINC00259251-376 $$$$ ZINC00259695 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4071 2.9665 -2.0043 C 0 0 0 0 0 0 3.4981 3.2780 -0.4899 C 0 0 2 0 0 0 3.6326 2.0108 0.3895 C 0 0 0 0 0 0 2.4005 1.1161 0.3137 C 0 0 0 0 0 0 2.5106 -0.1064 0.4117 O 0 0 0 0 0 0 1.1195 1.8325 0.1509 C 0 0 0 0 0 0 -0.1031 1.1291 0.1969 C 0 0 0 0 0 0 -1.3194 1.8254 0.0645 C 0 0 0 0 0 0 -1.3159 3.2211 -0.1122 C 0 0 0 0 0 0 -0.0966 3.9228 -0.1658 C 0 0 0 0 0 0 1.1268 3.2343 -0.0493 C 0 0 0 0 0 0 2.2951 3.9629 -0.1180 O 0 0 0 0 0 0 -2.5059 1.1576 0.1107 O 0 0 0 0 0 0 4.7055 4.1907 -0.2514 C 0 0 0 0 0 0 4.5513 5.5161 0.2092 C 0 0 0 0 0 0 5.6954 6.3080 0.4099 C 0 0 0 0 0 0 6.9558 5.7504 0.1423 C 0 0 0 0 0 0 7.1203 4.4900 -0.2991 N 0 0 0 0 0 0 6.0207 3.7365 -0.4907 C 0 0 0 0 0 0 3.3264 3.8880 -2.5821 H 0 0 0 0 0 0 4.2882 2.4331 -2.3615 H 0 0 0 0 0 0 2.5408 2.3572 -2.2619 H 0 0 0 0 0 0 4.5047 1.4247 0.1015 H 0 0 0 0 0 0 3.7686 2.2951 1.4327 H 0 0 0 0 0 0 -0.0967 0.0580 0.3423 H 0 0 0 0 0 0 -2.2504 3.7545 -0.2091 H 0 0 0 0 0 0 -0.0999 4.9936 -0.3064 H 0 0 0 0 0 0 -2.4163 0.2253 0.2353 H 0 0 0 0 0 0 3.5753 5.9327 0.4099 H 0 0 0 0 0 0 5.6100 7.3253 0.7621 H 0 0 0 0 0 0 7.8549 6.3315 0.2860 H 0 0 0 0 0 0 6.2003 2.7330 -0.8474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC00259695 > 2_R_12_14_3_1 > -25.3658 > 0.000115385 > 1 > 2_R_12_14_3_1 > 2_R_12_14_3_1 > ZINC00259695-377 $$$$ ZINC00265886 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.3149 1.7721 0.1575 C 0 0 0 0 0 0 -0.8222 2.0580 -1.1310 C 0 0 0 0 0 0 0.3986 2.7446 -1.2820 C 0 0 0 0 0 0 1.1252 3.1538 -0.1449 C 0 0 0 0 0 0 0.6365 2.8552 1.1438 C 0 0 0 0 0 0 -0.5844 2.1689 1.2948 C 0 0 0 0 0 0 2.3165 3.8154 -0.2926 O 0 0 0 0 0 0 2.3407 5.1635 -0.3384 C 0 0 0 0 0 0 3.4457 5.9012 -0.4745 N 0 0 0 0 0 0 3.1541 7.2683 -0.4701 C 0 0 0 0 0 0 1.8123 7.5496 -0.4024 C 0 0 0 0 0 0 0.8488 6.1088 -0.2130 S 0 0 0 0 0 0 1.1308 8.8543 -0.4097 C 0 0 0 0 0 0 0.1079 9.0586 0.2348 O 0 0 0 0 0 0 1.6952 9.8189 -1.1489 N 0 0 0 0 0 0 2.6877 9.6003 -2.2042 C 0 0 0 0 0 0 4.1172 9.2956 -1.6957 C 0 0 0 0 0 0 4.2461 8.2949 -0.5264 C 0 0 0 0 0 0 -2.2514 1.2456 0.2736 H 0 0 0 0 0 0 -1.3795 1.7499 -2.0036 H 0 0 0 0 0 0 0.7781 2.9615 -2.2698 H 0 0 0 0 0 0 1.1977 3.1579 2.0159 H 0 0 0 0 0 0 -0.9594 1.9467 2.2833 H 0 0 0 0 0 0 1.2381 10.7170 -1.1053 H 0 0 0 0 0 0 2.3441 8.7829 -2.8421 H 0 0 0 0 0 0 2.7100 10.4807 -2.8473 H 0 0 0 0 0 0 4.6770 8.8980 -2.5434 H 0 0 0 0 0 0 4.6250 10.2215 -1.4233 H 0 0 0 0 0 0 4.2341 8.8563 0.4085 H 0 0 0 0 0 0 5.2258 7.8166 -0.5605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00265886 > 5.4313 > 0.000145156 > 1 > ZINC00265886-378 $$$$ ZINC00266148 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7220 -2.2756 0.0118 C 0 0 0 0 0 0 -3.7547 -0.7512 0.0242 C 0 0 0 0 0 0 -4.8467 -0.1848 0.0380 O 0 0 0 0 0 0 -2.4525 -0.0258 0.0190 C 0 0 0 0 0 0 -2.4515 1.3870 0.0303 C 0 0 0 0 0 0 -1.2397 2.1019 0.0258 C 0 0 0 0 0 0 -0.0165 1.4072 0.0098 C 0 0 0 0 0 0 0.0156 -0.0159 -0.0018 C 0 0 0 0 0 0 -1.2145 -0.7127 0.0030 C 0 0 0 0 0 0 1.4036 -0.3999 -0.0166 C 0 0 0 0 0 0 2.1022 -1.6284 -0.0324 C 0 0 0 0 0 0 3.5149 -1.6782 -0.0448 C 0 0 0 0 0 0 4.2440 -0.4654 -0.0412 C 0 0 0 0 0 0 3.5699 0.7701 -0.0256 C 0 0 0 0 0 0 2.1633 0.8037 -0.0135 C 0 0 0 0 0 0 1.2894 1.8858 0.0026 N 0 0 0 0 0 0 1.5568 2.8585 0.0081 H 0 0 0 0 0 0 4.1908 -3.0068 -0.0611 C 0 0 0 0 0 0 3.5850 -4.0773 -0.0645 O 0 0 0 0 0 0 5.7154 -3.0297 -0.0742 C 0 0 0 0 0 0 -3.2018 -2.6511 0.8923 H 0 0 0 0 0 0 -4.7371 -2.6719 0.0172 H 0 0 0 0 0 0 -3.2168 -2.6369 -0.8834 H 0 0 0 0 0 0 -3.3869 1.9298 0.0426 H 0 0 0 0 0 0 -1.2548 3.1818 0.0345 H 0 0 0 0 0 0 -1.1762 -1.7913 -0.0059 H 0 0 0 0 0 0 1.5323 -2.5469 -0.0349 H 0 0 0 0 0 0 5.3237 -0.4602 -0.0503 H 0 0 0 0 0 0 4.1351 1.6906 -0.0231 H 0 0 0 0 0 0 6.1098 -2.5384 0.8146 H 0 0 0 0 0 0 6.0737 -4.0589 -0.0855 H 0 0 0 0 0 0 6.0948 -2.5242 -0.9616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00266148 > 12.5294 > 6.19061e-05 > 1 > ZINC00266148-379 $$$$ ZINC00266312 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.6672 -2.4454 -0.0611 C 0 0 0 0 0 0 5.4308 -0.9327 -0.0511 C 0 0 0 0 0 0 4.0376 -0.6801 -0.0390 O 0 0 0 0 0 0 3.5975 0.5897 -0.0282 C 0 0 0 0 0 0 4.3285 1.5835 -0.0279 O 0 0 0 0 0 0 2.1376 0.6788 -0.0165 C 0 0 0 0 0 0 1.4213 1.8417 -0.0040 C 0 0 0 0 0 0 0.0701 1.3967 0.0036 C 0 0 0 0 0 0 0.0017 0.0714 -0.0039 N 0 0 0 0 0 0 1.3195 -0.4020 -0.0168 O 0 0 0 0 0 0 -1.1328 2.2368 0.0179 C 0 0 0 0 0 0 -1.2197 3.6062 0.0282 C 0 0 0 0 0 0 -2.5531 3.9783 0.0401 N 0 0 0 0 0 0 -2.8700 4.9365 0.0491 H 0 0 0 0 0 0 -3.3662 2.8647 0.0378 C 0 0 0 0 0 0 -2.4922 1.7338 0.0237 C 0 0 0 0 0 0 -3.1138 0.4584 0.0189 C 0 0 0 0 0 0 -4.5170 0.3175 0.0276 C 0 0 0 0 0 0 -5.3452 1.4545 0.0415 C 0 0 0 0 0 0 -4.7664 2.7358 0.0466 C 0 0 0 0 0 0 5.2329 -2.9158 0.8214 H 0 0 0 0 0 0 5.2192 -2.9063 -0.9418 H 0 0 0 0 0 0 6.7333 -2.6718 -0.0706 H 0 0 0 0 0 0 5.8831 -0.4752 -0.9323 H 0 0 0 0 0 0 5.8967 -0.4847 0.8279 H 0 0 0 0 0 0 1.8145 2.8454 -0.0009 H 0 0 0 0 0 0 -0.4260 4.3397 0.0279 H 0 0 0 0 0 0 -2.4990 -0.4292 0.0083 H 0 0 0 0 0 0 -4.9569 -0.6702 0.0236 H 0 0 0 0 0 0 -6.4205 1.3415 0.0481 H 0 0 0 0 0 0 -5.3969 3.6114 0.0572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00266312 > 12.8619 > 0.000175067 > 1 > ZINC00266312-380 $$$$ ZINC00266561 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1902 0.5492 0.2449 C 0 0 0 0 0 0 -0.6678 1.1378 1.3565 C 0 0 0 0 0 0 -2.0095 1.5571 1.1669 C 0 0 0 0 0 0 -2.7734 2.0802 2.1582 N 0 0 0 0 0 0 -2.2680 2.2169 3.4081 C 0 0 0 0 0 0 -0.9365 1.8458 3.6652 C 0 0 0 0 0 0 -0.1637 1.3144 2.6616 C 0 0 0 0 0 0 1.1751 1.0285 3.2450 C 0 0 0 0 0 0 2.1452 0.5438 2.6655 O 0 0 0 0 0 0 1.1077 1.4140 4.5286 N 0 0 0 0 0 0 -0.0843 1.9192 4.8853 C 0 0 0 0 0 0 -0.3857 2.3669 5.9880 O 0 0 0 0 0 0 -3.0947 2.7373 4.3391 N 0 0 0 0 0 0 -3.5086 4.1221 4.1314 C 0 0 0 0 0 0 -3.5375 2.0984 5.4470 C 0 0 0 0 0 0 -4.0241 0.7756 5.3473 C 0 0 0 0 0 0 -4.4971 0.0975 6.4877 C 0 0 0 0 0 0 -4.4883 0.7372 7.7418 C 0 0 0 0 0 0 -4.0063 2.0553 7.8523 C 0 0 0 0 0 0 -3.5360 2.7334 6.7105 C 0 0 0 0 0 0 -2.7011 1.4537 -0.1774 C 0 0 0 0 0 0 0.6135 -0.4055 0.5594 H 0 0 0 0 0 0 1.0155 1.2227 0.0118 H 0 0 0 0 0 0 -0.3650 0.3702 -0.6744 H 0 0 0 0 0 0 1.8804 1.3429 5.1635 H 0 0 0 0 0 0 -4.4936 4.3062 4.5612 H 0 0 0 0 0 0 -2.7940 4.8011 4.5965 H 0 0 0 0 0 0 -3.5649 4.3692 3.0704 H 0 0 0 0 0 0 -4.0414 0.2794 4.3873 H 0 0 0 0 0 0 -4.8674 -0.9130 6.3975 H 0 0 0 0 0 0 -4.8484 0.2171 8.6178 H 0 0 0 0 0 0 -3.9905 2.5471 8.8137 H 0 0 0 0 0 0 -3.1514 3.7369 6.8152 H 0 0 0 0 0 0 -2.7770 0.4113 -0.4851 H 0 0 0 0 0 0 -3.7102 1.8651 -0.1346 H 0 0 0 0 0 0 -2.1460 2.0072 -0.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00266561 > -26.4196 > 0.000140246 > 1 > ZINC00266561-381 $$$$ ZINC00266887 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.8839 0.6588 -0.0318 C 0 0 0 0 0 0 -3.6354 1.5254 -0.0096 C 0 0 0 0 0 0 -2.3697 0.9025 -0.0594 C 0 0 0 0 0 0 -1.1911 1.6737 -0.0537 C 0 0 0 0 0 0 -1.2711 3.0775 -0.0012 C 0 0 0 0 0 0 -2.5281 3.7076 0.0515 C 0 0 0 0 0 0 -3.7132 2.9404 0.0523 C 0 0 0 0 0 0 -5.0054 3.6510 0.1088 C 0 0 0 0 0 0 -5.3683 4.4200 -0.9369 C 0 0 0 0 0 0 -6.6031 5.1910 -0.9452 C 0 0 0 0 0 0 -6.9976 5.9778 -2.0458 C 0 0 0 0 0 0 -8.2074 6.6976 -1.9916 C 0 0 0 0 0 0 -9.0169 6.6283 -0.8403 C 0 0 0 0 0 0 -8.6171 5.8395 0.2569 C 0 0 0 0 0 0 -7.4078 5.1176 0.2076 C 0 0 0 0 0 0 -7.0308 4.3542 1.2895 O 0 0 0 0 0 0 -5.8703 3.6200 1.3316 C 0 0 0 0 0 0 -5.5754 2.9725 2.3346 O 0 0 0 0 0 0 0.0044 1.0724 -0.1002 N 0 0 0 0 0 0 -5.3174 0.5952 0.9666 H 0 0 0 0 0 0 -5.6329 1.0668 -0.7106 H 0 0 0 0 0 0 -4.6560 -0.3543 -0.3635 H 0 0 0 0 0 0 -2.3080 -0.1749 -0.1043 H 0 0 0 0 0 0 -0.3757 3.6813 0.0012 H 0 0 0 0 0 0 -2.5788 4.7854 0.0990 H 0 0 0 0 0 0 -4.7369 4.4767 -1.8114 H 0 0 0 0 0 0 -6.3789 6.0316 -2.9299 H 0 0 0 0 0 0 -8.5147 7.3026 -2.8328 H 0 0 0 0 0 0 -9.9450 7.1801 -0.7976 H 0 0 0 0 0 0 -9.2377 5.7873 1.1397 H 0 0 0 0 0 0 0.0722 0.0771 0.0542 H 0 0 0 0 0 0 0.8422 1.5995 0.0977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00266887 > 18.1413 > 7.63787e-05 > 1 > ZINC00266887-382 $$$$ ZINC00267645 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.8861 -3.7381 -2.5372 C 0 0 0 0 0 0 7.6753 -3.0169 -2.2140 N 0 0 0 0 0 0 6.8024 -2.7254 -3.2845 C 0 0 0 0 0 0 7.0596 -3.0689 -4.4404 O 0 0 0 0 0 0 5.5924 -1.9960 -2.9078 C 0 0 0 0 0 0 5.3506 -1.6388 -1.6226 C 0 0 0 0 0 0 6.2482 -1.9581 -0.6273 N 0 0 0 0 0 0 6.1046 -1.7147 0.3386 H 0 0 0 0 0 0 7.4283 -2.6493 -0.8785 C 0 0 0 0 0 0 8.1816 -2.9000 0.0590 O 0 0 0 0 0 0 4.2002 -0.9479 -1.2773 N 0 0 0 0 0 0 3.8055 -0.4569 0.0301 C 0 0 0 0 0 0 2.4275 0.1680 0.0048 C 0 0 0 0 0 0 1.3025 -0.6238 -0.3068 C 0 0 0 0 0 0 0.0181 -0.0463 -0.3394 C 0 0 0 0 0 0 -0.1444 1.3250 -0.0626 C 0 0 0 0 0 0 0.9775 2.1186 0.2460 C 0 0 0 0 0 0 2.2622 1.5415 0.2791 C 0 0 0 0 0 0 8.5845 -4.6930 -2.9707 H 0 0 0 0 0 0 9.4383 -3.1324 -3.2577 H 0 0 0 0 0 0 9.4920 -3.9048 -1.6467 H 0 0 0 0 0 0 4.8874 -1.7453 -3.6863 H 0 0 0 0 0 0 3.5491 -0.7001 -2.0122 H 0 0 0 0 0 0 4.5390 0.2710 0.3799 H 0 0 0 0 0 0 3.8026 -1.2812 0.7448 H 0 0 0 0 0 0 1.4244 -1.6765 -0.5196 H 0 0 0 0 0 0 -0.8426 -0.6551 -0.5764 H 0 0 0 0 0 0 -1.1295 1.7683 -0.0876 H 0 0 0 0 0 0 0.8523 3.1711 0.4566 H 0 0 0 0 0 0 3.1180 2.1585 0.5128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00267645 > -5.09732 > 0.000147889 > 1 > ZINC00267645-383 $$$$ ZINC00267678 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.6121 3.8913 0.0418 C 0 0 0 0 0 0 -2.1822 4.1120 0.0415 N 0 0 0 0 0 0 -1.1486 3.2128 0.0163 C 0 0 0 0 0 0 0.0124 3.8817 0.0220 C 0 0 0 0 0 0 -0.3313 5.2649 0.0579 C 0 0 0 0 0 0 -1.6720 5.3733 0.0615 N 0 0 0 0 0 0 0.4874 6.4830 0.0867 C 0 0 0 0 0 0 1.6544 6.5603 0.8778 C 0 0 0 0 0 0 2.4320 7.7351 0.8946 C 0 0 0 0 0 0 2.0452 8.8475 0.1233 C 0 0 0 0 0 0 0.8787 8.7841 -0.6621 C 0 0 0 0 0 0 0.1042 7.6073 -0.6780 C 0 0 0 0 0 0 1.3029 3.1361 -0.0391 C 0 0 0 0 0 0 2.3840 3.7252 -0.0640 O 0 0 0 0 0 0 1.1584 1.7739 -0.0661 N 0 0 0 0 0 0 -0.0547 1.1212 -0.0612 C 0 0 0 0 0 0 -0.1564 -0.1036 -0.0920 O 0 0 0 0 0 0 -1.1810 1.8674 -0.0225 N 0 0 0 0 0 0 -2.0705 1.3928 -0.0232 H 0 0 0 0 0 0 2.3649 0.9286 -0.1156 C 0 0 0 0 0 0 -3.9087 3.4128 -0.8915 H 0 0 0 0 0 0 -3.8842 3.2493 0.8794 H 0 0 0 0 0 0 -4.1418 4.8401 0.1375 H 0 0 0 0 0 0 1.9592 5.7180 1.4805 H 0 0 0 0 0 0 3.3253 7.7812 1.5003 H 0 0 0 0 0 0 2.6410 9.7486 0.1363 H 0 0 0 0 0 0 0.5762 9.6371 -1.2520 H 0 0 0 0 0 0 -0.7925 7.5640 -1.2796 H 0 0 0 0 0 0 2.3702 0.2223 0.7162 H 0 0 0 0 0 0 2.3826 0.3520 -1.0416 H 0 0 0 0 0 0 3.3048 1.4800 -0.0646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00267678 > -16.3205 > 0.000137204 > 1 > ZINC00267678-384 $$$$ ZINC00267683 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2787 -1.1821 1.5459 C 0 0 0 0 0 0 -2.3916 -0.6255 0.1201 C 0 0 1 0 0 0 -1.5690 -1.0250 -0.4753 H 0 0 0 0 0 0 -3.6894 -1.0664 -0.5330 C 0 0 0 0 0 0 -4.9279 -0.5644 -0.0752 C 0 0 0 0 0 0 -6.1291 -0.9727 -0.6869 C 0 0 0 0 0 0 -6.0985 -1.8842 -1.7597 C 0 0 0 0 0 0 -4.8666 -2.3883 -2.2193 C 0 0 0 0 0 0 -3.6650 -1.9808 -1.6072 C 0 0 0 0 0 0 -2.2765 0.8229 0.1198 N 0 0 0 0 0 0 -1.1245 1.5933 0.0579 C 0 0 0 0 0 0 -1.1837 2.9141 -0.2421 C 0 0 0 0 0 0 0.0218 3.7389 -0.3091 C 0 0 0 0 0 0 0.0105 4.9422 -0.5779 O 0 0 0 0 0 0 1.2250 3.0522 -0.0376 N 0 0 0 0 0 0 1.2913 1.6842 0.2840 C 0 0 0 0 0 0 2.3323 1.0814 0.5337 O 0 0 0 0 0 0 0.0870 0.9907 0.3185 N 0 0 0 0 0 0 0.1677 0.0198 0.5716 H 0 0 0 0 0 0 2.4447 3.8271 -0.0858 C 0 0 0 0 0 0 -2.3356 -2.2711 1.5424 H 0 0 0 0 0 0 -1.3335 -0.9038 2.0115 H 0 0 0 0 0 0 -3.0807 -0.8128 2.1854 H 0 0 0 0 0 0 -4.9594 0.1294 0.7526 H 0 0 0 0 0 0 -7.0747 -0.5886 -0.3320 H 0 0 0 0 0 0 -7.0198 -2.1978 -2.2292 H 0 0 0 0 0 0 -4.8434 -3.0879 -3.0425 H 0 0 0 0 0 0 -2.7252 -2.3721 -1.9689 H 0 0 0 0 0 0 -3.1439 1.2778 -0.1349 H 0 0 0 0 0 0 -2.1338 3.3869 -0.4415 H 0 0 0 0 0 0 2.4967 4.2886 -1.0734 H 0 0 0 0 0 0 2.3750 4.5802 0.7006 H 0 0 0 0 0 0 3.3171 3.1929 0.0716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00267683 > 2_S_10_4_1_3 > -9.65479 > 6.46911e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC00267683-385 $$$$ ZINC00267684 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2034 -0.4816 1.5875 C 0 0 0 0 0 0 0.0085 -0.0011 0.1454 C 0 0 2 0 0 0 1.0002 -0.3158 -0.1838 H 0 0 0 0 0 0 -0.0439 1.5143 0.0654 C 0 0 0 0 0 0 -1.2602 2.2006 0.2773 C 0 0 0 0 0 0 -1.3054 3.6062 0.1976 C 0 0 0 0 0 0 -0.1352 4.3326 -0.0948 C 0 0 0 0 0 0 1.0801 3.6533 -0.3060 C 0 0 0 0 0 0 1.1257 2.2476 -0.2256 C 0 0 0 0 0 0 -0.9666 -0.6019 -0.7485 N 0 0 0 0 0 0 -0.8902 -1.8184 -1.4109 C 0 0 0 0 0 0 -1.7243 -2.1059 -2.4403 C 0 0 0 0 0 0 -1.6565 -3.3845 -3.1465 C 0 0 0 0 0 0 -2.3964 -3.6844 -4.0862 O 0 0 0 0 0 0 -0.6684 -4.2728 -2.6696 N 0 0 0 0 0 0 0.1930 -3.9836 -1.5955 C 0 0 0 0 0 0 1.0472 -4.7552 -1.1660 O 0 0 0 0 0 0 0.0472 -2.7385 -0.9946 N 0 0 0 0 0 0 0.6644 -2.5718 -0.2171 H 0 0 0 0 0 0 -0.5664 -5.5536 -3.3326 C 0 0 0 0 0 0 -1.1834 -0.1916 1.9670 H 0 0 0 0 0 0 -0.1298 -1.5661 1.6638 H 0 0 0 0 0 0 0.5470 -0.0534 2.2528 H 0 0 0 0 0 0 -2.1604 1.6500 0.5097 H 0 0 0 0 0 0 -2.2371 4.1277 0.3631 H 0 0 0 0 0 0 -0.1692 5.4109 -0.1558 H 0 0 0 0 0 0 1.9779 4.2111 -0.5303 H 0 0 0 0 0 0 2.0628 1.7361 -0.3914 H 0 0 0 0 0 0 -1.6227 0.0764 -1.1141 H 0 0 0 0 0 0 -2.4619 -1.3865 -2.7630 H 0 0 0 0 0 0 -0.4063 -5.3573 -4.3941 H 0 0 0 0 0 0 0.2660 -6.1343 -2.9351 H 0 0 0 0 0 0 -1.5094 -6.0758 -3.1638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00267684 > 2_R_10_4_1_3 > -9.65479 > 7.52126e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC00267684-386 $$$$ ZINC00268023 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1293 -0.1286 2.3592 C 0 0 0 0 0 0 -2.1154 1.2730 2.1319 O 0 0 0 0 0 0 -1.1170 1.7937 1.3386 C 0 0 0 0 0 0 -0.1013 1.0205 0.7230 C 0 0 0 0 0 0 0.8851 1.6404 -0.0687 C 0 0 0 0 0 0 0.8664 3.0349 -0.2589 C 0 0 0 0 0 0 -0.1467 3.8152 0.3384 C 0 0 0 0 0 0 -1.1250 3.1886 1.1411 C 0 0 0 0 0 0 -0.1523 5.2998 0.1471 C 0 0 0 0 0 0 0.9594 5.9317 0.3987 N 0 0 0 0 0 0 1.0342 7.3237 0.2588 C 0 0 0 0 0 0 2.2429 7.9841 0.5594 C 0 0 0 0 0 0 2.3387 9.3838 0.4313 C 0 0 0 0 0 0 1.2255 10.1323 0.0017 C 0 0 0 0 0 0 0.0148 9.4792 -0.3008 C 0 0 0 0 0 0 -0.0789 8.0767 -0.1715 C 0 0 0 0 0 0 -1.3423 7.3410 -0.4906 C 0 0 0 0 0 0 -2.3460 7.9356 -0.8971 O 0 0 0 0 0 0 -1.2949 5.9995 -0.3196 N 0 0 0 0 0 0 -2.4395 5.2810 -0.6890 N 0 0 0 0 0 0 -2.9712 -0.3799 3.0042 H 0 0 0 0 0 0 -2.2516 -0.6824 1.4274 H 0 0 0 0 0 0 -1.2194 -0.4602 2.8612 H 0 0 0 0 0 0 -0.0534 -0.0506 0.8464 H 0 0 0 0 0 0 1.6603 1.0443 -0.5281 H 0 0 0 0 0 0 1.6312 3.5058 -0.8610 H 0 0 0 0 0 0 -1.8952 3.7814 1.6134 H 0 0 0 0 0 0 3.1007 7.4171 0.8917 H 0 0 0 0 0 0 3.2678 9.8831 0.6644 H 0 0 0 0 0 0 1.2996 11.2059 -0.0960 H 0 0 0 0 0 0 -0.8405 10.0516 -0.6321 H 0 0 0 0 0 0 -3.1904 5.9617 -0.8139 H 0 0 0 0 0 0 -2.2738 4.8410 -1.5914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00268023 > 25.8717 > 0.000113076 > 1 > ZINC00268023-387 $$$$ ZINC00268025 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4253 1.9725 2.2015 C 0 0 0 0 0 0 2.3441 1.3304 1.3570 C 0 0 0 0 0 0 1.3268 2.1224 0.7863 C 0 0 0 0 0 0 0.3197 1.5240 0.0049 C 0 0 0 0 0 0 0.3297 0.1326 -0.2142 C 0 0 0 0 0 0 1.3533 -0.6666 0.3416 C 0 0 0 0 0 0 2.3538 -0.0626 1.1359 C 0 0 0 0 0 0 1.3469 -2.1468 0.1124 C 0 0 0 0 0 0 0.2386 -2.7814 0.3724 N 0 0 0 0 0 0 0.1545 -4.1688 0.1968 C 0 0 0 0 0 0 -1.0498 -4.8324 0.5075 C 0 0 0 0 0 0 -1.1549 -6.2278 0.3437 C 0 0 0 0 0 0 -0.0555 -6.9685 -0.1323 C 0 0 0 0 0 0 1.1508 -6.3120 -0.4453 C 0 0 0 0 0 0 1.2537 -4.9140 -0.2800 C 0 0 0 0 0 0 2.5126 -4.1747 -0.6082 C 0 0 0 0 0 0 3.5036 -4.7614 -1.0555 O 0 0 0 0 0 0 2.4764 -2.8386 -0.3970 N 0 0 0 0 0 0 3.6168 -2.1157 -0.7708 N 0 0 0 0 0 0 4.2794 2.2406 1.5790 H 0 0 0 0 0 0 3.0567 2.8766 2.6871 H 0 0 0 0 0 0 3.7681 1.2901 2.9799 H 0 0 0 0 0 0 1.3114 3.1908 0.9489 H 0 0 0 0 0 0 -0.4633 2.1324 -0.4243 H 0 0 0 0 0 0 -0.4505 -0.3217 -0.8088 H 0 0 0 0 0 0 3.1314 -0.6726 1.5741 H 0 0 0 0 0 0 -1.8971 -4.2713 0.8750 H 0 0 0 0 0 0 -2.0806 -6.7296 0.5846 H 0 0 0 0 0 0 -0.1367 -8.0387 -0.2577 H 0 0 0 0 0 0 1.9954 -6.8784 -0.8123 H 0 0 0 0 0 0 4.3427 -2.7995 -0.9907 H 0 0 0 0 0 0 3.4128 -1.5982 -1.6230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00268025 > 27.8525 > 0.000129168 > 1 > ZINC00268025-388 $$$$ ZINC00268980 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -0.4526 1.8318 7.1286 C 0 0 0 0 0 0 0.4770 1.3492 6.1898 C 0 0 0 0 0 0 0.0578 1.0376 4.8833 C 0 0 0 0 0 0 -1.2931 1.2079 4.5117 C 0 0 0 0 0 0 -2.2442 1.6982 5.4528 C 0 0 0 0 0 0 -1.8005 2.0037 6.7601 C 0 0 0 0 0 0 -3.5064 1.7613 4.7714 C 0 0 0 0 0 0 -4.8164 2.1536 5.1315 C 0 0 0 0 0 0 -5.8704 2.1083 4.1989 C 0 0 0 0 0 0 -5.6281 1.6693 2.8847 C 0 0 0 0 0 0 -4.3335 1.2702 2.5057 C 0 0 0 0 0 0 -3.2765 1.3106 3.4394 C 0 0 0 0 0 0 -1.9298 0.9637 3.2905 N 0 0 0 0 0 0 -1.3028 0.4458 2.0874 C 0 0 0 0 0 0 -0.7739 1.5694 1.1790 C 0 0 1 0 0 0 -0.1509 2.2552 1.7545 H 0 0 0 0 0 0 0.0051 1.0530 -0.0388 C 0 0 0 0 0 0 -0.7419 1.6132 -1.1316 N 0 0 0 0 0 0 -1.8379 2.3302 -0.7376 C 0 0 0 0 0 0 -2.6601 2.8858 -1.4534 O 0 0 0 0 0 0 -1.8441 2.3048 0.5951 O 0 0 0 0 0 0 -0.1336 2.0721 8.1324 H 0 0 0 0 0 0 1.5113 1.2183 6.4728 H 0 0 0 0 0 0 0.7796 0.6682 4.1714 H 0 0 0 0 0 0 -2.5098 2.3765 7.4839 H 0 0 0 0 0 0 -5.0072 2.4978 6.1368 H 0 0 0 0 0 0 -6.8635 2.4171 4.4908 H 0 0 0 0 0 0 -6.4328 1.6435 2.1644 H 0 0 0 0 0 0 -4.1541 0.9467 1.4912 H 0 0 0 0 0 0 -2.0222 -0.1751 1.5529 H 0 0 0 0 0 0 -0.4891 -0.2157 2.3833 H 0 0 0 0 0 0 0.0145 -0.0355 -0.1057 H 0 0 0 0 0 0 1.0322 1.4190 -0.0454 H 0 0 0 0 0 0 -0.5408 1.5044 -2.1139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC00268980 > 15_R_21_14_17_16 > -0.680496 > 0.000115646 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC00268980-389 $$$$ ZINC00271849 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.7134 1.8875 -0.1180 C 0 0 0 0 0 0 -2.5074 1.1624 0.0720 O 0 0 0 0 0 0 -1.3153 1.8459 -0.0049 C 0 0 0 0 0 0 -1.2118 3.2417 -0.2407 C 0 0 0 0 0 0 0.0537 3.8559 -0.3036 C 0 0 0 0 0 0 1.1982 3.0636 -0.1296 C 0 0 0 0 0 0 1.1479 1.6683 0.1111 C 0 0 0 0 0 0 -0.1402 1.0825 0.1677 C 0 0 0 0 0 0 2.5210 1.2564 0.2439 C 0 0 0 0 0 0 3.2952 2.3800 0.0373 C 0 0 0 0 0 0 2.5103 3.4881 -0.1597 O 0 0 0 0 0 0 4.7395 2.5915 -0.0057 C 0 0 0 0 0 0 5.5847 1.6890 -0.6878 C 0 0 0 0 0 0 6.9775 1.8970 -0.7253 C 0 0 0 0 0 0 7.5387 3.0177 -0.0846 C 0 0 0 0 0 0 6.7046 3.9309 0.5875 C 0 0 0 0 0 0 5.3122 3.7187 0.6223 C 0 0 0 0 0 0 2.9074 -0.1507 0.5150 C 0 0 0 0 0 0 2.2401 -1.1117 0.1565 O 0 0 0 0 0 0 4.0014 -0.3201 1.2457 N 0 0 0 0 0 0 -4.5592 1.2048 -0.0374 H 0 0 0 0 0 0 -3.8387 2.6585 0.6433 H 0 0 0 0 0 0 -3.7520 2.3445 -1.1076 H 0 0 0 0 0 0 -2.0872 3.8588 -0.3772 H 0 0 0 0 0 0 0.1523 4.9146 -0.4847 H 0 0 0 0 0 0 -0.2214 0.0195 0.3426 H 0 0 0 0 0 0 5.1610 0.8326 -1.1932 H 0 0 0 0 0 0 7.6138 1.2000 -1.2517 H 0 0 0 0 0 0 8.6066 3.1812 -0.1158 H 0 0 0 0 0 0 7.1311 4.7969 1.0729 H 0 0 0 0 0 0 4.6766 4.4261 1.1358 H 0 0 0 0 0 0 4.5433 0.4722 1.5510 H 0 0 0 0 0 0 4.2681 -1.2636 1.4763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00271849 > -21.1179 > 6.47906e-05 > 1 > ZINC00271849-390 $$$$ ZINC00272001 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.2857 -0.7482 -0.7609 C 0 0 0 0 0 0 -5.2220 0.4142 -0.4737 C 0 0 0 0 0 0 -6.6111 0.2001 -0.5892 C 0 0 0 0 0 0 -7.5165 1.2535 -0.3720 C 0 0 0 0 0 0 -7.0387 2.5339 -0.0428 C 0 0 0 0 0 0 -5.6538 2.7657 0.0833 C 0 0 0 0 0 0 -4.7394 1.7006 -0.1113 C 0 0 0 0 0 0 -3.3536 1.9781 -0.0077 N 0 0 0 0 0 0 -2.5043 1.4789 0.9014 C 0 0 0 0 0 0 -2.7862 0.5979 1.7112 O 0 0 0 0 0 0 -1.1477 2.0569 0.8663 C 0 0 0 0 0 0 -0.0336 1.7503 1.6047 C 0 0 0 0 0 0 1.0067 2.6188 1.1654 C 0 0 0 0 0 0 0.4374 3.3893 0.1907 C 0 0 0 0 0 0 -0.8711 3.0695 -0.0117 O 0 0 0 0 0 0 1.1053 4.4200 -0.5484 N 0 3 0 0 0 0 2.2887 4.6369 -0.3069 O 0 0 0 0 0 0 0.4523 5.0332 -1.3859 O 0 5 0 0 0 0 -5.1675 4.1590 0.4455 C 0 0 0 0 0 0 -3.9653 -1.2132 0.1716 H 0 0 0 0 0 0 -4.7788 -1.5105 -1.3640 H 0 0 0 0 0 0 -3.4024 -0.4187 -1.3074 H 0 0 0 0 0 0 -6.9905 -0.7766 -0.8523 H 0 0 0 0 0 0 -8.5789 1.0799 -0.4641 H 0 0 0 0 0 0 -7.7446 3.3363 0.1153 H 0 0 0 0 0 0 -3.0031 2.7567 -0.5425 H 0 0 0 0 0 0 0.0114 0.9870 2.3692 H 0 0 0 0 0 0 2.0293 2.6785 1.5098 H 0 0 0 0 0 0 -4.5551 4.5710 -0.3566 H 0 0 0 0 0 0 -6.0013 4.8408 0.6148 H 0 0 0 0 0 0 -4.5725 4.1281 1.3588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00272001 > 16.3592 > 7.25996e-05 > 1 > ZINC00272001-391 $$$$ ZINC00273619 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9503 4.7616 0.0304 C 0 0 0 0 0 0 3.2424 3.4106 0.0047 C 0 0 0 0 0 0 4.0426 2.2602 0.0713 C 0 0 0 0 0 0 3.5626 0.9351 0.0446 C 0 0 0 0 0 0 2.1739 0.7924 -0.0717 N 0 0 0 0 0 0 1.4083 -0.3465 -0.1372 C 0 0 0 0 0 0 1.6633 -1.7361 -0.1188 C 0 0 0 0 0 0 0.5894 -2.6421 -0.2091 C 0 0 0 0 0 0 -0.7311 -2.1656 -0.3173 C 0 0 0 0 0 0 -0.9796 -0.7795 -0.3358 C 0 0 0 0 0 0 0.0849 0.1432 -0.2461 C 0 0 0 0 0 0 0.0490 1.5255 -0.2499 N 0 0 0 0 0 0 1.3212 1.9394 -0.1346 C 0 0 0 0 0 0 1.8349 3.2786 -0.0902 C 0 0 0 0 0 0 0.9066 4.4860 -0.1250 C 0 0 0 0 0 0 1.2315 5.5978 0.2841 O 0 0 0 0 0 0 -0.2862 4.3060 -0.6745 N 0 0 0 0 0 0 4.4835 -0.2623 0.1237 C 0 0 0 0 0 0 3.7316 5.2898 0.9595 H 0 0 0 0 0 0 5.0330 4.6598 -0.0434 H 0 0 0 0 0 0 3.6270 5.3851 -0.8043 H 0 0 0 0 0 0 5.1110 2.3901 0.1503 H 0 0 0 0 0 0 2.6581 -2.1387 -0.0372 H 0 0 0 0 0 0 0.7781 -3.7055 -0.1950 H 0 0 0 0 0 0 -1.5546 -2.8604 -0.3859 H 0 0 0 0 0 0 -1.9907 -0.4117 -0.4182 H 0 0 0 0 0 0 -0.5361 3.3368 -0.8650 H 0 0 0 0 0 0 -0.9470 5.0607 -0.7094 H 0 0 0 0 0 0 4.3911 -0.8658 -0.7784 H 0 0 0 0 0 0 5.5228 0.0504 0.2154 H 0 0 0 0 0 0 4.2359 -0.8675 0.9950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00273619 > 5.19105 > 0.00011304 > 1 > ZINC00273619-392 $$$$ ZINC00273619 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6608 4.7686 -0.0312 C 0 0 0 0 0 0 3.0568 3.3706 -0.1060 C 0 0 0 0 0 0 3.9482 2.2766 -0.1272 C 0 0 0 0 0 0 3.4463 0.9599 -0.1290 C 0 0 0 0 0 0 2.0646 0.6877 -0.0916 N 0 0 0 0 0 0 1.3001 -0.4708 -0.0545 C 0 0 0 0 0 0 1.6763 -1.8169 -0.0554 C 0 0 0 0 0 0 0.6398 -2.7741 -0.0015 C 0 0 0 0 0 0 -0.7163 -2.3913 0.0529 C 0 0 0 0 0 0 -1.0913 -1.0322 0.0544 C 0 0 0 0 0 0 -0.0525 -0.1076 -0.0025 C 0 0 0 0 0 0 1.2411 1.7341 -0.0788 C 0 0 0 0 0 0 1.6547 3.1070 -0.1217 C 0 0 0 0 0 0 0.6013 4.1935 -0.1349 C 0 0 0 0 0 0 -0.4935 4.0083 0.3878 O 0 0 0 0 0 0 0.8385 5.2954 -0.8375 N 0 0 0 0 0 0 4.4292 -0.1967 -0.1493 C 0 0 0 0 0 0 3.1265 5.3981 0.6819 H 0 0 0 0 0 0 4.6984 4.7301 0.3043 H 0 0 0 0 0 0 3.6546 5.2509 -1.0089 H 0 0 0 0 0 0 5.0173 2.4470 -0.1278 H 0 0 0 0 0 0 2.7011 -2.1488 -0.0934 H 0 0 0 0 0 0 0.8921 -3.8266 0.0000 H 0 0 0 0 0 0 -1.4817 -3.1553 0.0954 H 0 0 0 0 0 0 -2.1310 -0.7389 0.0978 H 0 0 0 0 0 0 1.7128 5.4255 -1.3205 H 0 0 0 0 0 0 0.1214 6.0060 -0.8697 H 0 0 0 0 0 0 4.2777 -0.8182 -1.0320 H 0 0 0 0 0 0 5.4596 0.1598 -0.1815 H 0 0 0 0 0 0 4.3286 -0.8061 0.7491 H 0 0 0 0 0 0 -0.0256 1.2923 -0.0165 N 0 3 0 0 0 0 -0.8135 1.9310 0.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00273619 > 35.8898 > 0.000152503 > 1 > ZINC00273619-393 $$$$ ZINC00273621 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0188 4.7771 0.0931 C 0 0 0 0 0 0 3.3078 3.4284 0.0454 C 0 0 0 0 0 0 4.0966 2.2669 0.0455 C 0 0 0 0 0 0 3.5882 0.9554 -0.0104 C 0 0 0 0 0 0 2.2056 0.8335 -0.0622 N 0 0 0 0 0 0 1.4375 -0.3014 -0.1154 C 0 0 0 0 0 0 1.6936 -1.6915 -0.1504 C 0 0 0 0 0 0 0.6118 -2.5914 -0.2006 C 0 0 0 0 0 0 -0.7113 -2.1090 -0.2148 C 0 0 0 0 0 0 -0.9575 -0.7224 -0.1796 C 0 0 0 0 0 0 0.1123 0.1964 -0.1302 C 0 0 0 0 0 0 0.0831 1.5792 -0.0890 N 0 0 0 0 0 0 1.3595 1.9874 -0.0608 C 0 0 0 0 0 0 1.8976 3.3126 -0.0141 C 0 0 0 0 0 0 1.0006 4.5201 -0.0045 C 0 0 0 0 0 0 1.2300 5.5403 0.6518 O 0 0 0 0 0 0 -0.0493 4.4053 -0.8345 O 0 0 0 0 0 0 -1.0007 5.4501 -0.9073 C 0 0 0 0 0 0 4.3706 -0.1461 -0.0084 O 0 0 0 0 0 0 3.8465 5.2656 1.0532 H 0 0 0 0 0 0 5.0964 4.6737 -0.0360 H 0 0 0 0 0 0 3.6590 5.4369 -0.6975 H 0 0 0 0 0 0 5.1703 2.3674 0.0893 H 0 0 0 0 0 0 2.6887 -2.1049 -0.1425 H 0 0 0 0 0 0 0.7950 -3.6558 -0.2283 H 0 0 0 0 0 0 -1.5402 -2.7999 -0.2529 H 0 0 0 0 0 0 -1.9703 -0.3497 -0.1902 H 0 0 0 0 0 0 -1.4613 5.6226 0.0663 H 0 0 0 0 0 0 -0.5354 6.3776 -1.2430 H 0 0 0 0 0 0 -1.7868 5.1860 -1.6143 H 0 0 0 0 0 0 3.7301 -0.8380 -0.0359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00273621 > 12.376 > 9.68826e-05 > 1 > ZINC00273621-394 $$$$ ZINC00273632 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.9220 6.3448 0.1742 C 0 0 0 0 0 0 5.7376 5.0704 0.0665 C 0 0 0 0 0 0 7.1134 5.1222 0.0187 C 0 0 0 0 0 0 7.8684 3.9288 -0.0799 C 0 0 0 0 0 0 7.2363 2.7068 -0.1276 C 0 0 0 0 0 0 5.8747 2.6546 -0.0781 N 0 0 0 0 0 0 5.0705 3.8146 0.0202 C 0 0 0 0 0 0 3.7848 3.4750 0.0512 N 0 0 0 0 0 0 3.7330 2.0861 -0.0283 C 0 0 0 0 0 0 5.0047 1.5805 -0.1067 C 0 0 0 0 0 0 2.4491 1.3735 -0.0197 C 0 0 0 0 0 0 2.4191 -0.0398 -0.0512 C 0 0 0 0 0 0 1.1919 -0.7330 -0.0497 C 0 0 0 0 0 0 -0.0142 -0.0121 -0.0158 C 0 0 0 0 0 0 0.0031 1.3917 0.0386 C 0 0 0 0 0 0 1.2274 2.0843 0.0247 C 0 0 0 0 0 0 -1.1818 2.0604 0.1342 O 0 0 0 0 0 0 -1.2148 -0.6532 -0.0673 O 0 0 0 0 0 0 4.5330 6.4542 1.1868 H 0 0 0 0 0 0 5.5137 7.2275 -0.0684 H 0 0 0 0 0 0 4.0728 6.3072 -0.5096 H 0 0 0 0 0 0 7.6214 6.0819 0.0571 H 0 0 0 0 0 0 8.9535 3.9763 -0.1179 H 0 0 0 0 0 0 7.7640 1.7633 -0.2028 H 0 0 0 0 0 0 5.3810 0.5748 -0.1806 H 0 0 0 0 0 0 3.3401 -0.6010 -0.0823 H 0 0 0 0 0 0 1.1762 -1.8122 -0.0883 H 0 0 0 0 0 0 1.2307 3.1640 0.0613 H 0 0 0 0 0 0 -1.7588 1.6248 0.7441 H 0 0 0 0 0 0 -1.8484 -0.1030 -0.5050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00273632 > -13.9777 > 9.70309e-05 > 1 > ZINC00273632-395 $$$$ ZINC00273632 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.8791 6.2689 0.5068 C 0 0 0 0 0 0 5.7142 5.0432 0.1789 C 0 0 0 0 0 0 7.0829 5.1252 0.0060 C 0 0 0 0 0 0 7.8334 3.9558 -0.3007 C 0 0 0 0 0 0 7.1987 2.7342 -0.4264 C 0 0 0 0 0 0 5.8333 2.6936 -0.2467 N 0 0 0 0 0 0 5.1469 3.7876 0.0369 C 0 0 0 0 0 0 3.7798 2.0544 -0.0815 C 0 0 0 0 0 0 5.0449 1.5646 -0.3331 C 0 0 0 0 0 0 2.4806 1.3829 -0.0116 C 0 0 0 0 0 0 2.4109 0.0141 0.3335 C 0 0 0 0 0 0 1.1657 -0.6429 0.4059 C 0 0 0 0 0 0 -0.0170 0.0662 0.1310 C 0 0 0 0 0 0 0.0434 1.4321 -0.1932 C 0 0 0 0 0 0 1.2844 2.0878 -0.2778 C 0 0 0 0 0 0 -1.1125 2.1208 -0.3968 O 0 0 0 0 0 0 -1.2246 -0.5632 0.1577 O 0 0 0 0 0 0 4.3696 6.1416 1.4629 H 0 0 0 0 0 0 5.4942 7.1673 0.5751 H 0 0 0 0 0 0 4.1274 6.4389 -0.2653 H 0 0 0 0 0 0 7.5884 6.0834 0.1039 H 0 0 0 0 0 0 8.9122 4.0245 -0.4365 H 0 0 0 0 0 0 7.7074 1.8010 -0.6586 H 0 0 0 0 0 0 5.3906 0.5629 -0.5564 H 0 0 0 0 0 0 3.3090 -0.5448 0.5514 H 0 0 0 0 0 0 1.1162 -1.6914 0.6641 H 0 0 0 0 0 0 1.2971 3.1317 -0.5506 H 0 0 0 0 0 0 -1.8366 1.7038 0.0509 H 0 0 0 0 0 0 -1.7671 -0.3369 -0.5843 H 0 0 0 0 0 0 3.8713 3.4296 0.1492 N 0 3 0 0 0 0 3.0991 4.0398 0.3789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 30 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00273632 > 18.5315 > 7.20453e-05 > 1 > ZINC00273632-396 $$$$ ZINC00273815 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 6.7043 -5.8592 -0.8081 C 0 0 0 0 0 0 6.3483 -4.5447 -0.1914 C 0 0 0 0 0 0 7.1705 -3.7124 0.5282 C 0 0 0 0 0 0 6.3396 -2.2755 1.0639 S 0 0 0 0 0 0 4.8783 -2.8835 0.2940 C 0 0 0 0 0 0 5.0503 -4.0503 -0.3342 N 0 0 0 0 0 0 3.6239 -2.1339 0.2775 C 0 0 0 0 0 0 3.6466 -0.8344 -0.0828 C 0 0 0 0 0 0 2.4527 -0.0016 -0.0814 C 0 0 0 0 0 0 2.4699 1.3489 -0.4825 C 0 0 0 0 0 0 1.2767 2.0969 -0.4640 C 0 0 0 0 0 0 0.0732 1.4967 -0.0469 C 0 0 0 0 0 0 0.0618 0.1447 0.3538 C 0 0 0 0 0 0 1.2538 -0.6080 0.3372 C 0 0 0 0 0 0 1.2289 -1.9244 0.7393 O 0 0 0 0 0 0 2.3423 -2.7323 0.7694 C 0 0 0 0 0 0 2.2598 -3.8801 1.2028 O 0 0 0 0 0 0 -1.0731 2.2356 -0.0352 O 0 0 0 0 0 0 6.0114 -6.6395 -0.4924 H 0 0 0 0 0 0 6.6650 -5.8044 -1.8960 H 0 0 0 0 0 0 7.7084 -6.1766 -0.5273 H 0 0 0 0 0 0 8.2111 -3.8559 0.7772 H 0 0 0 0 0 0 4.5710 -0.3766 -0.4026 H 0 0 0 0 0 0 3.3891 1.8150 -0.8058 H 0 0 0 0 0 0 1.2834 3.1331 -0.7710 H 0 0 0 0 0 0 -0.8536 -0.3279 0.6776 H 0 0 0 0 0 0 -1.8386 1.7616 0.2518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 M END > ZINC00273815 > 11.6297 > 7.37688e-05 > 1 > ZINC00273815-397 $$$$ ZINC00274079 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7971 2.9763 0.8523 C 0 0 0 0 0 0 -2.5120 3.7307 0.5709 C 0 0 0 0 0 0 -1.2739 3.0718 0.3797 C 0 0 0 0 0 0 -1.1352 1.6636 0.4355 C 0 0 0 0 0 0 0.1264 1.0711 0.2297 C 0 0 0 0 0 0 1.2513 1.8756 -0.0351 C 0 0 0 0 0 0 1.1230 3.2781 -0.0907 C 0 0 0 0 0 0 -0.1417 3.8849 0.1212 C 0 0 0 0 0 0 -0.3429 5.2899 0.0842 C 0 0 0 0 0 0 -1.5648 5.8405 0.2772 N 0 0 0 0 0 0 -2.6342 5.0757 0.5138 N 0 0 0 0 0 0 0.6961 6.1251 -0.1272 N 0 0 0 0 0 0 0.8564 7.4607 -0.1837 C 0 0 0 0 0 0 -0.0673 8.2893 -0.8576 C 0 0 0 0 0 0 0.1364 9.6809 -0.9192 C 0 0 0 0 0 0 1.2722 10.2518 -0.3134 C 0 0 0 0 0 0 2.2011 9.4305 0.3509 C 0 0 0 0 0 0 1.9954 8.0390 0.4140 C 0 0 0 0 0 0 1.4817 11.5972 -0.3661 O 0 0 0 0 0 0 -4.0255 2.2980 0.0306 H 0 0 0 0 0 0 -3.7036 2.3995 1.7720 H 0 0 0 0 0 0 -4.6395 3.6596 0.9683 H 0 0 0 0 0 0 -1.9870 1.0313 0.6330 H 0 0 0 0 0 0 0.2333 -0.0042 0.2702 H 0 0 0 0 0 0 2.2145 1.4123 -0.1997 H 0 0 0 0 0 0 1.9951 3.8709 -0.3116 H 0 0 0 0 0 0 1.5626 5.6307 -0.0197 H 0 0 0 0 0 0 -0.9408 7.8626 -1.3288 H 0 0 0 0 0 0 -0.5869 10.2947 -1.4342 H 0 0 0 0 0 0 3.0717 9.8692 0.8156 H 0 0 0 0 0 0 2.7175 7.4276 0.9337 H 0 0 0 0 0 0 0.7875 12.0693 -0.7988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00274079 > 8.98674 > 0.000101912 > 1 > ZINC00274079-398 $$$$ ZINC00275006 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.0256 10.4365 -1.4837 C 0 0 0 0 0 0 4.4258 9.1034 -1.9833 C 0 0 0 0 0 0 4.4935 8.0462 -0.8303 C 0 0 0 0 0 0 3.2422 7.2569 -0.5484 C 0 0 0 0 0 0 1.9657 7.7490 -0.4270 C 0 0 0 0 0 0 0.8301 6.5181 0.0565 S 0 0 0 0 0 0 2.1453 5.3502 -0.0035 C 0 0 0 0 0 0 3.3219 5.8757 -0.3396 N 0 0 0 0 0 0 1.9866 3.9983 0.2467 N 0 0 0 0 0 0 0.9208 3.2172 0.4896 C 0 0 0 0 0 0 0.7663 2.0148 -0.2307 C 0 0 0 0 0 0 -0.3379 1.1759 0.0172 C 0 0 0 0 0 0 -1.2901 1.5317 0.9918 C 0 0 0 0 0 0 -1.1342 2.7265 1.7205 C 0 0 0 0 0 0 -0.0303 3.5652 1.4725 C 0 0 0 0 0 0 1.4588 9.1178 -0.5932 C 0 0 0 0 0 0 0.5316 9.5572 0.0783 O 0 0 0 0 0 0 2.0590 9.8658 -1.5240 N 0 0 0 0 0 0 2.9961 9.3698 -2.5306 C 0 0 0 0 0 0 5.2904 8.6078 -3.1602 C 0 0 0 0 0 0 6.0575 10.3101 -1.1537 H 0 0 0 0 0 0 5.0259 11.1952 -2.2672 H 0 0 0 0 0 0 4.4644 10.8409 -0.6402 H 0 0 0 0 0 0 4.7627 8.5499 0.0987 H 0 0 0 0 0 0 5.3257 7.3611 -0.9988 H 0 0 0 0 0 0 2.8153 3.4931 -0.0237 H 0 0 0 0 0 0 1.4863 1.7300 -0.9838 H 0 0 0 0 0 0 -0.4539 0.2590 -0.5419 H 0 0 0 0 0 0 -2.1372 0.8883 1.1823 H 0 0 0 0 0 0 -1.8591 3.0008 2.4728 H 0 0 0 0 0 0 0.0832 4.4730 2.0470 H 0 0 0 0 0 0 1.7202 10.8111 -1.6118 H 0 0 0 0 0 0 3.0371 10.1128 -3.3282 H 0 0 0 0 0 0 2.5876 8.4710 -2.9983 H 0 0 0 0 0 0 4.9238 7.6550 -3.5454 H 0 0 0 0 0 0 5.2893 9.3175 -3.9885 H 0 0 0 0 0 0 6.3296 8.4604 -2.8630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00275006 > -17.0637 > 9.14032e-05 > 1 > ZINC00275006-399 $$$$ ZINC00275043 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 1.1218 2.2416 -0.0840 C 0 0 0 0 0 0 0.3009 1.4961 -0.9501 C 0 0 0 0 0 0 0.3498 0.0890 -0.9334 C 0 0 0 0 0 0 1.2212 -0.5904 -0.0476 C 0 0 0 0 0 0 2.0412 0.1710 0.8207 C 0 0 0 0 0 0 1.9916 1.5780 0.8010 C 0 0 0 0 0 0 1.2715 -2.0214 -0.0302 N 0 0 0 0 0 0 0.1914 -2.8214 0.0343 C 0 0 0 0 0 0 -0.9892 -2.4703 0.0543 O 0 0 0 0 0 0 0.5881 -4.2921 0.0346 C 0 0 2 0 0 0 0.1407 -4.8106 -0.8134 H 0 0 0 0 0 0 0.3429 -5.0083 1.3794 C 0 0 1 0 0 0 -0.6315 -4.8555 1.8457 H 0 0 0 0 0 0 0.7776 -6.4494 1.2458 C 0 0 0 0 0 0 2.1068 -6.4228 1.1829 C 0 0 0 0 0 0 2.5007 -4.9651 1.3050 C 0 0 1 0 0 0 2.1190 -4.2436 -0.0137 C 0 0 2 0 0 0 2.5384 -4.7265 -0.8962 H 0 0 0 0 0 0 2.4060 -2.7452 -0.0396 C 0 0 0 0 0 0 3.5582 -2.3117 -0.1032 O 0 0 0 0 0 0 1.4385 -4.4536 2.1064 O 0 0 0 0 0 0 3.9059 -4.6861 1.8877 C 0 0 0 0 0 0 4.2498 -5.6301 2.8844 O 0 0 0 0 0 0 1.0833 3.3213 -0.0972 H 0 0 0 0 0 0 -0.3701 2.0036 -1.6278 H 0 0 0 0 0 0 -0.2930 -0.4619 -1.6052 H 0 0 0 0 0 0 2.7165 -0.3162 1.5096 H 0 0 0 0 0 0 2.6225 2.1484 1.4670 H 0 0 0 0 0 0 0.1171 -7.3033 1.2042 H 0 0 0 0 0 0 2.7989 -7.2484 1.1000 H 0 0 0 0 0 0 4.6561 -4.7441 1.0977 H 0 0 0 0 0 0 3.9572 -3.6789 2.3038 H 0 0 0 0 0 0 5.0173 -5.3237 3.3429 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 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 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 21 1 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 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 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 M END > ZINC00275043 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 57.8256 > 9.09195e-05 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC00275043-400 $$$$ ZINC00276808 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.7964 5.4861 0.2410 C 0 0 0 0 0 0 4.8839 4.0905 0.0847 C 0 0 0 0 0 0 3.7127 3.3234 -0.0688 C 0 0 0 0 0 0 2.4410 3.9447 -0.0712 C 0 0 0 0 0 0 2.3640 5.3489 0.0830 C 0 0 0 0 0 0 3.5378 6.1154 0.2401 C 0 0 0 0 0 0 1.0097 6.0316 0.0538 C 0 0 0 0 0 0 -0.0183 5.2471 -0.8012 C 0 0 0 0 0 0 0.4478 5.2649 -2.2952 C 0 0 0 0 0 0 -0.6020 4.7103 -3.2689 C 0 0 0 0 0 0 -1.8705 5.5671 -3.2218 C 0 0 0 0 0 0 -2.4294 5.6198 -1.7967 C 0 0 0 0 0 0 -1.3594 6.0561 -0.7663 C 0 0 0 0 0 0 -0.0611 3.8278 -0.2920 N 0 0 0 0 0 0 1.1777 3.1381 -0.2033 C 0 0 0 0 0 0 1.2504 1.8385 -0.1924 N 0 0 0 0 0 0 0.0603 1.1192 -0.1166 C 0 0 0 0 0 0 0.0047 -0.1024 -0.2054 O 0 0 0 0 0 0 -1.0633 1.8116 0.1417 N 0 0 0 0 0 0 -1.8958 1.2831 0.3416 H 0 0 0 0 0 0 -1.1487 3.1521 0.1871 C 0 0 0 0 0 0 -2.1919 3.6661 0.5821 O 0 0 0 0 0 0 5.6954 6.0741 0.3601 H 0 0 0 0 0 0 5.8498 3.6059 0.0855 H 0 0 0 0 0 0 3.8002 2.2518 -0.1814 H 0 0 0 0 0 0 3.4786 7.1882 0.3562 H 0 0 0 0 0 0 0.6541 6.1247 1.0814 H 0 0 0 0 0 0 1.1292 7.0484 -0.3239 H 0 0 0 0 0 0 0.6759 6.2907 -2.5896 H 0 0 0 0 0 0 1.3814 4.7234 -2.4467 H 0 0 0 0 0 0 -0.8356 3.6728 -3.0269 H 0 0 0 0 0 0 -0.2003 4.7074 -4.2829 H 0 0 0 0 0 0 -2.6218 5.1666 -3.9038 H 0 0 0 0 0 0 -1.6470 6.5773 -3.5679 H 0 0 0 0 0 0 -2.8489 4.6462 -1.5541 H 0 0 0 0 0 0 -3.2708 6.3126 -1.7601 H 0 0 0 0 0 0 -1.7842 6.0769 0.2379 H 0 0 0 0 0 0 -1.1352 7.1022 -0.9806 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 4 1 0 0 0 3 25 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 14 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 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 37 1 0 0 0 13 38 1 0 0 0 14 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 2 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 > ZINC00276808 > -15.1331 > 0.000109314 > 1 > ZINC00276808-401 $$$$ ZINC00277992 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3413 3.6147 2.6952 C 0 0 0 0 0 0 -2.1231 2.7615 2.5683 C 0 0 0 0 0 0 -1.1990 2.2486 3.4387 C 0 0 0 0 0 0 -1.1876 2.3685 4.8969 C 0 0 0 0 0 0 -0.1274 2.1886 5.7046 C 0 0 0 0 0 0 1.2846 1.9648 5.3792 C 0 0 0 0 0 0 1.7439 1.3408 4.2619 C 0 0 0 0 0 0 1.0034 0.8474 3.0875 C 0 0 0 0 0 0 1.4648 -0.0667 2.4040 O 0 0 0 0 0 0 -0.2426 1.5280 2.6832 C 0 0 0 0 0 0 -0.6735 1.6153 1.3816 C 0 0 0 0 0 0 -1.8119 2.3651 1.3055 O 0 0 0 0 0 0 -0.1641 1.0997 0.0749 C 0 0 0 0 0 0 2.2744 2.4415 6.3914 C 0 0 0 0 0 0 3.5520 1.8413 6.5306 C 0 0 0 0 0 0 4.4687 2.3076 7.4932 C 0 0 0 0 0 0 4.1242 3.3823 8.3332 C 0 0 0 0 0 0 2.8614 3.9860 8.2108 C 0 0 0 0 0 0 1.9437 3.5186 7.2507 C 0 0 0 0 0 0 5.0031 3.8429 9.2673 O 0 0 0 0 0 0 -2.4027 2.4998 5.4417 O 0 0 0 0 0 0 -3.2069 4.3748 3.4651 H 0 0 0 0 0 0 -3.5532 4.1284 1.7571 H 0 0 0 0 0 0 -4.2131 3.0130 2.9511 H 0 0 0 0 0 0 -0.3588 2.2047 6.7611 H 0 0 0 0 0 0 2.8048 1.2044 4.1400 H 0 0 0 0 0 0 -0.1825 0.0098 0.0582 H 0 0 0 0 0 0 0.8636 1.4208 -0.0940 H 0 0 0 0 0 0 -0.7709 1.4598 -0.7561 H 0 0 0 0 0 0 3.8476 0.9951 5.9304 H 0 0 0 0 0 0 5.4316 1.8267 7.5810 H 0 0 0 0 0 0 2.5958 4.8130 8.8532 H 0 0 0 0 0 0 0.9905 4.0204 7.1745 H 0 0 0 0 0 0 5.8247 3.3776 9.2820 H 0 0 0 0 0 0 -3.0292 2.4174 4.7388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00277992 > 7.32706 > 0.000108575 > 1 > ZINC00277992-402 $$$$ ZINC00279698 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 10.6729 0.8312 1.3566 C 0 0 0 0 0 0 10.0977 0.8047 -0.0634 C 0 0 0 0 0 0 8.5814 0.7907 -0.0605 C 0 0 0 0 0 0 7.8615 2.0021 -0.0731 C 0 0 0 0 0 0 6.4528 1.9888 -0.0657 C 0 0 0 0 0 0 5.7431 0.7649 -0.0441 C 0 0 0 0 0 0 6.4752 -0.4459 -0.0293 C 0 0 0 0 0 0 7.8839 -0.4335 -0.0366 C 0 0 0 0 0 0 4.3190 0.7519 -0.0364 N 0 0 0 0 0 0 3.5949 -0.4212 -0.0152 N 0 0 0 0 0 0 2.3516 0.0463 -0.0156 C 0 0 0 0 0 0 1.1644 -0.7030 0.0016 C 0 0 0 0 0 0 -0.0683 -0.0064 -0.0023 C 0 0 0 0 0 0 -0.0807 1.4161 -0.0230 C 0 0 0 0 0 0 1.1335 2.1429 -0.0403 C 0 0 0 0 0 0 2.3381 1.4201 -0.0360 C 0 0 0 0 0 0 3.5735 1.9115 -0.0497 N 0 0 0 0 0 0 -1.2448 2.0829 -0.0263 N 0 0 0 0 0 0 -1.3655 -0.7961 0.0153 C 0 0 0 0 0 0 10.3413 1.7174 1.8984 H 0 0 0 0 0 0 10.3575 -0.0444 1.9247 H 0 0 0 0 0 0 11.7627 0.8409 1.3361 H 0 0 0 0 0 0 10.4653 -0.0724 -0.5978 H 0 0 0 0 0 0 10.4493 1.6720 -0.6238 H 0 0 0 0 0 0 8.3856 2.9469 -0.0863 H 0 0 0 0 0 0 5.9185 2.9276 -0.0757 H 0 0 0 0 0 0 5.9583 -1.3943 -0.0110 H 0 0 0 0 0 0 8.4254 -1.3685 -0.0217 H 0 0 0 0 0 0 1.2033 -1.7816 0.0171 H 0 0 0 0 0 0 1.1507 3.2219 -0.0568 H 0 0 0 0 0 0 -2.1294 1.5993 0.0158 H 0 0 0 0 0 0 -1.2806 3.0921 -0.0111 H 0 0 0 0 0 0 -1.9613 -0.5635 -0.8676 H 0 0 0 0 0 0 -1.1794 -1.8701 0.0229 H 0 0 0 0 0 0 -1.9468 -0.5480 0.9036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00279698 > 11.7207 > 8.25035e-05 > 1 > ZINC00279698-403 $$$$ ZINC00281636 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1698 1.3484 -1.0736 C 0 0 0 0 0 0 -0.5371 0.7826 0.2031 C 0 0 0 0 0 0 -0.5389 1.7998 1.3582 C 0 0 0 0 0 0 0.1788 1.3083 2.6051 C 0 0 0 0 0 0 1.0665 2.0679 3.2894 C 0 0 0 0 0 0 1.7310 1.5203 4.4657 C 0 0 0 0 0 0 2.5529 2.1280 5.1545 O 0 0 0 0 0 0 1.3992 0.1672 4.8439 N 0 0 0 0 0 0 0.4821 -0.5688 4.1169 C 0 0 0 0 0 0 -0.1180 0.0070 2.9959 N 0 0 0 0 0 0 -0.7549 -0.5434 2.4364 H 0 0 0 0 0 0 0.3897 -1.7880 4.7236 C 0 0 0 0 0 0 1.3019 -1.7181 5.8166 C 0 0 0 0 0 0 1.9048 -0.5386 5.8895 N 0 0 0 0 0 0 -0.4523 -2.9372 4.3481 C 0 0 0 0 0 0 -1.7527 -2.7503 3.8259 C 0 0 0 0 0 0 -2.5528 -3.8525 3.4673 C 0 0 0 0 0 0 -2.0618 -5.1609 3.6286 C 0 0 0 0 0 0 -0.7719 -5.3625 4.1528 C 0 0 0 0 0 0 0.0241 -4.2574 4.5114 C 0 0 0 0 0 0 -0.6306 2.2284 -1.4259 H 0 0 0 0 0 0 -1.1555 0.6098 -1.8757 H 0 0 0 0 0 0 -2.2082 1.6364 -0.9067 H 0 0 0 0 0 0 -1.0770 -0.1203 0.4888 H 0 0 0 0 0 0 0.4881 0.4762 -0.0108 H 0 0 0 0 0 0 -0.0608 2.7207 1.0192 H 0 0 0 0 0 0 -1.5614 2.0706 1.6258 H 0 0 0 0 0 0 1.2992 3.0751 2.9782 H 0 0 0 0 0 0 1.5358 -2.4725 6.5539 H 0 0 0 0 0 0 -2.1566 -1.7550 3.7122 H 0 0 0 0 0 0 -3.5465 -3.6943 3.0738 H 0 0 0 0 0 0 -2.6744 -6.0082 3.3552 H 0 0 0 0 0 0 -0.3915 -6.3658 4.2802 H 0 0 0 0 0 0 1.0142 -4.4329 4.9072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00281636 > 24.3018 > 5.08475e-05 > 1 > ZINC00281636-404 $$$$ ZINC00285002 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.2111 2.8423 -5.3817 C 0 0 0 0 0 0 1.8990 2.6699 -6.5981 C 0 0 0 0 0 0 2.7730 1.5790 -6.7648 C 0 0 0 0 0 0 2.9573 0.6627 -5.7144 C 0 0 0 0 0 0 2.2721 0.8347 -4.4968 C 0 0 0 0 0 0 1.3895 1.9275 -4.3152 C 0 0 0 0 0 0 0.6925 2.1076 -3.0761 N 0 0 0 0 0 0 0.0536 1.1268 -2.4096 C 0 0 0 0 0 0 -0.0478 -0.0528 -2.7478 O 0 0 0 0 0 0 -0.5858 1.6462 -1.1229 C 0 0 1 0 0 0 -1.6654 1.4974 -1.1621 H 0 0 0 0 0 0 0.0420 1.1179 0.2001 C 0 0 1 0 0 0 0.1537 0.0359 0.2879 H 0 0 0 0 0 0 1.3485 1.9265 0.2769 C 0 0 0 0 0 0 0.6176 3.2783 0.2046 C 0 0 1 0 0 0 1.2531 4.1607 0.2965 H 0 0 0 0 0 0 -0.1881 3.1377 -1.1202 C 0 0 1 0 0 0 -1.0502 3.8045 -1.1584 H 0 0 0 0 0 0 0.6277 3.2734 -2.4048 C 0 0 0 0 0 0 1.1403 4.3440 -2.7328 O 0 0 0 0 0 0 -0.3676 3.0733 1.3387 C 0 0 0 0 0 0 -0.7117 1.7816 1.3361 C 0 0 0 0 0 0 3.4447 1.4028 -7.9377 O 0 0 0 0 0 0 0.5483 3.6891 -5.2753 H 0 0 0 0 0 0 1.7482 3.3834 -7.3942 H 0 0 0 0 0 0 3.6265 -0.1756 -5.8424 H 0 0 0 0 0 0 2.4323 0.1152 -3.7067 H 0 0 0 0 0 0 1.8814 1.7826 1.2202 H 0 0 0 0 0 0 2.0559 1.7399 -0.5328 H 0 0 0 0 0 0 -0.7278 3.8545 1.9935 H 0 0 0 0 0 0 -1.4136 1.2806 1.9882 H 0 0 0 0 0 0 3.2644 2.0707 -8.5802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00285002 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 84.6268 > 9.69891e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC00285002-405 $$$$ ZINC00285007 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.3678 1.2684 -0.8381 C 0 0 0 0 0 0 0.8504 1.9734 -0.8732 C 0 0 0 0 0 0 1.0816 3.0578 0.0089 C 0 0 0 0 0 0 0.0602 3.4204 0.9225 C 0 0 0 0 0 0 -1.1606 2.7166 0.9516 C 0 0 0 0 0 0 -1.3728 1.6392 0.0738 C 0 0 0 0 0 0 -2.1436 3.0737 1.8264 O 0 0 0 0 0 0 2.3228 3.7772 -0.0242 N 0 0 0 0 0 0 2.4218 5.1207 -0.0247 C 0 0 0 0 0 0 1.4933 5.9290 0.0083 O 0 0 0 0 0 0 3.8787 5.5783 -0.0686 C 0 0 2 0 0 0 4.1085 6.1644 0.8219 H 0 0 0 0 0 0 4.3197 6.2892 -1.3816 C 0 0 2 0 0 0 3.6932 7.1153 -1.7223 H 0 0 0 0 0 0 4.4425 5.1062 -2.3576 C 0 0 0 0 0 0 5.4434 4.3580 -1.4604 C 0 0 2 0 0 0 5.8389 3.4280 -1.8722 H 0 0 0 0 0 0 4.6546 4.2454 -0.1230 C 0 0 2 0 0 0 5.3090 4.1026 0.7377 H 0 0 0 0 0 0 3.5389 3.2019 -0.1016 C 0 0 0 0 0 0 3.7858 1.9963 -0.1401 O 0 0 0 0 0 0 6.4633 5.4643 -1.2735 C 0 0 0 0 0 0 5.7915 6.6189 -1.2264 C 0 0 0 0 0 0 -0.5322 0.4407 -1.5121 H 0 0 0 0 0 0 1.6054 1.6675 -1.5840 H 0 0 0 0 0 0 0.2126 4.2453 1.6030 H 0 0 0 0 0 0 -2.3080 1.0988 0.0987 H 0 0 0 0 0 0 -1.9424 3.8535 2.3196 H 0 0 0 0 0 0 3.5115 4.5729 -2.5565 H 0 0 0 0 0 0 4.8700 5.3944 -3.3213 H 0 0 0 0 0 0 7.5288 5.3120 -1.1715 H 0 0 0 0 0 0 6.1901 7.6128 -1.0778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00285007 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 89.2876 > 8.78084e-05 > 1 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > ZINC00285007-406 $$$$ ZINC00285172 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.1022 0.0064 1.2092 C 0 0 0 0 0 0 -6.3362 0.0269 0.0136 O 0 0 0 0 0 0 -5.0428 0.4990 0.0775 C 0 0 0 0 0 0 -4.4149 0.9438 1.2653 C 0 0 0 0 0 0 -3.0898 1.4162 1.2346 C 0 0 0 0 0 0 -2.3610 1.4485 0.0235 C 0 0 0 0 0 0 -2.9824 0.9932 -1.1662 C 0 0 0 0 0 0 -4.3144 0.5330 -1.1279 C 0 0 0 0 0 0 -2.3310 0.9951 -2.3400 N 0 0 0 0 0 0 -1.0362 1.9795 0.0175 N 0 0 0 0 0 0 0.0662 1.2942 -0.3838 C 0 0 0 0 0 0 0.1475 0.1393 -0.8079 O 0 0 0 0 0 0 1.2154 2.2208 -0.2389 C 0 0 0 0 0 0 2.5808 2.0255 -0.5063 C 0 0 0 0 0 0 3.4438 3.1218 -0.2633 C 0 0 0 0 0 0 2.9346 4.3543 0.2277 C 0 0 0 0 0 0 1.5517 4.5165 0.4860 C 0 0 0 0 0 0 0.7241 3.4097 0.2335 C 0 0 0 0 0 0 -0.7420 3.2496 0.3977 C 0 0 0 0 0 0 -1.4953 4.1222 0.8322 O 0 0 0 0 0 0 -8.0979 -0.3798 0.9916 H 0 0 0 0 0 0 -6.6527 -0.6456 1.9593 H 0 0 0 0 0 0 -7.2208 1.0083 1.6239 H 0 0 0 0 0 0 -4.9307 0.9420 2.2131 H 0 0 0 0 0 0 -2.6413 1.7677 2.1525 H 0 0 0 0 0 0 -4.8004 0.1925 -2.0301 H 0 0 0 0 0 0 -1.3944 0.6103 -2.2933 H 0 0 0 0 0 0 -2.8421 0.6050 -3.1185 H 0 0 0 0 0 0 2.9491 1.0802 -0.8802 H 0 0 0 0 0 0 4.5028 3.0201 -0.4543 H 0 0 0 0 0 0 3.6109 5.1784 0.4057 H 0 0 0 0 0 0 1.1447 5.4463 0.8590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00285172 > 35.2576 > 0.000132976 > 1 > ZINC00285172-407 $$$$ ZINC00285877 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -2.4530 -0.4559 -0.3091 C 0 0 0 0 0 0 -3.6721 -1.1710 -0.3482 C 0 0 0 0 0 0 -4.8460 -0.4858 -0.0003 C 0 0 0 0 0 0 -4.8258 0.8426 0.3684 C 0 0 0 0 0 0 -3.6306 1.5769 0.4153 C 0 0 0 0 0 0 -2.4255 0.9161 0.0695 C 0 0 0 0 0 0 -1.1606 1.6765 0.1311 C 0 0 0 0 0 0 0.0475 1.0863 0.2766 C 0 0 0 0 0 0 1.2876 1.8666 0.2975 C 0 0 0 0 0 0 2.3860 1.3276 0.4342 O 0 0 0 0 0 0 1.1285 3.3256 0.1442 C 0 0 0 0 0 0 2.2468 4.1871 0.1591 C 0 0 0 0 0 0 2.0635 5.5753 0.0122 C 0 0 0 0 0 0 0.7683 6.1015 -0.1491 C 0 0 0 0 0 0 -0.3463 5.2410 -0.1640 C 0 0 0 0 0 0 -0.1720 3.8507 -0.0176 C 0 0 0 0 0 0 -1.2830 3.0392 -0.0387 O 0 0 0 0 0 0 3.1338 6.4181 0.0249 O 0 0 0 0 0 0 -6.0872 1.2547 0.6525 O 0 0 0 0 0 0 -6.9118 0.1362 0.4473 C 0 0 0 0 0 0 -6.1201 -0.9500 0.0390 O 0 0 0 0 0 0 -1.5481 -0.9737 -0.5884 H 0 0 0 0 0 0 -3.7049 -2.2107 -0.6384 H 0 0 0 0 0 0 -3.6419 2.6155 0.7115 H 0 0 0 0 0 0 0.1471 0.0197 0.3983 H 0 0 0 0 0 0 3.2374 3.7731 0.2838 H 0 0 0 0 0 0 0.6296 7.1669 -0.2619 H 0 0 0 0 0 0 -1.3386 5.6486 -0.2889 H 0 0 0 0 0 0 3.9633 5.9798 0.1372 H 0 0 0 0 0 0 -7.4264 -0.1143 1.3758 H 0 0 0 0 0 0 -7.6493 0.3620 -0.3239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00285877 > 2.73698 > 0.000136263 > 1 > ZINC00285877-408 $$$$ ZINC00286965 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7945 -0.6309 -0.0815 C 0 0 0 0 0 0 2.4650 0.0937 -0.0302 C 0 0 0 0 0 0 2.4255 1.4979 0.0374 C 0 0 0 0 0 0 1.1877 2.1630 0.0714 C 0 0 0 0 0 0 -0.0210 1.4359 0.0323 C 0 0 0 0 0 0 0.0026 0.0100 0.0025 C 0 0 0 0 0 0 1.2608 -0.6369 -0.0494 C 0 0 0 0 0 0 -1.2311 -0.8412 0.0472 C 0 0 0 0 0 0 -2.2923 -0.5538 -0.6039 N 0 0 0 0 0 0 -2.3843 0.6171 -1.4556 C 0 0 0 0 0 0 -2.3353 1.9155 -0.6365 C 0 0 0 0 0 0 -3.2831 2.6937 -0.6401 O 0 0 0 0 0 0 -1.2183 2.1958 0.0438 N 0 0 0 0 0 0 -1.2519 -2.0710 0.8875 C 0 0 0 0 0 0 -1.9426 -3.2247 0.4494 C 0 0 0 0 0 0 -1.9656 -4.3866 1.2460 C 0 0 0 0 0 0 -1.3040 -4.4022 2.4888 C 0 0 0 0 0 0 -0.6234 -3.2543 2.9379 C 0 0 0 0 0 0 -0.6000 -2.0915 2.1425 C 0 0 0 0 0 0 4.0815 -0.8180 -1.1166 H 0 0 0 0 0 0 4.5810 -0.0419 0.3913 H 0 0 0 0 0 0 3.7358 -1.5886 0.4369 H 0 0 0 0 0 0 3.3415 2.0713 0.0542 H 0 0 0 0 0 0 1.1754 3.2429 0.1073 H 0 0 0 0 0 0 1.3035 -1.7164 -0.0939 H 0 0 0 0 0 0 -1.6008 0.6260 -2.2156 H 0 0 0 0 0 0 -3.3287 0.5891 -2.0003 H 0 0 0 0 0 0 -1.2035 3.1004 0.4861 H 0 0 0 0 0 0 -2.4584 -3.2192 -0.5008 H 0 0 0 0 0 0 -2.4955 -5.2638 0.9038 H 0 0 0 0 0 0 -1.3250 -5.2928 3.1006 H 0 0 0 0 0 0 -0.1234 -3.2636 3.8957 H 0 0 0 0 0 0 -0.0826 -1.2143 2.5041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00286965 > 32.9103 > 8.10727e-05 > 1 > ZINC00286965-409 $$$$ ZINC00290019 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2630 2.9026 -0.1988 C 0 0 0 0 0 0 3.8311 1.5257 -0.3788 N 0 0 0 0 0 0 4.3690 0.5945 -1.1750 C 0 0 0 0 0 0 5.4443 0.7083 -2.0735 C 0 0 0 0 0 0 5.8124 -0.4379 -2.8145 C 0 0 0 0 0 0 5.1108 -1.6580 -2.6502 C 0 0 0 0 0 0 4.0322 -1.7505 -1.7411 C 0 0 0 0 0 0 3.6850 -0.6003 -1.0106 C 0 0 0 0 0 0 2.7136 -0.4355 -0.1043 N 0 0 0 0 0 0 2.7306 0.9423 0.3933 C 0 0 2 0 0 0 1.3942 1.6700 0.2464 C 0 0 0 0 0 0 0.9524 2.0213 -1.0488 C 0 0 0 0 0 0 -0.2691 2.6944 -1.2387 C 0 0 0 0 0 0 -1.0685 3.0211 -0.1298 C 0 0 0 0 0 0 -0.6448 2.6671 1.1666 C 0 0 0 0 0 0 0.5765 1.9895 1.3624 C 0 0 0 0 0 0 0.9209 1.6587 2.6448 O 0 0 0 0 0 0 -2.2505 3.6754 -0.3218 O 0 0 0 0 0 0 1.6969 -1.3982 0.2907 C 0 0 0 0 0 0 5.3221 2.9419 0.0574 H 0 0 0 0 0 0 4.1066 3.4702 -1.1166 H 0 0 0 0 0 0 3.7006 3.3881 0.5997 H 0 0 0 0 0 0 5.9701 1.6427 -2.1968 H 0 0 0 0 0 0 6.6339 -0.3808 -3.5137 H 0 0 0 0 0 0 5.4009 -2.5257 -3.2248 H 0 0 0 0 0 0 3.4922 -2.6761 -1.6125 H 0 0 0 0 0 0 3.0346 0.9281 1.4399 H 0 0 0 0 0 0 1.5646 1.7688 -1.9021 H 0 0 0 0 0 0 -0.5914 2.9591 -2.2353 H 0 0 0 0 0 0 -1.2537 2.9070 2.0254 H 0 0 0 0 0 0 1.6916 1.1186 2.7213 H 0 0 0 0 0 0 -2.7172 3.8532 0.4800 H 0 0 0 0 0 0 1.1427 -1.0502 1.1629 H 0 0 0 0 0 0 0.9870 -1.5497 -0.5232 H 0 0 0 0 0 0 2.1507 -2.3582 0.5378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00290019 > 27.9751 > 0.000116709 > 1 > 10_ANS_2_9_11_27 > 10_ANS_2_9_11_27 > ZINC00290019-410 $$$$ ZINC00290948 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0918 4.2281 -1.3897 C 0 0 0 0 0 0 -2.6305 3.8576 0.0239 C 0 0 0 0 0 0 -1.2951 3.1398 0.0145 C 0 0 0 0 0 0 -1.2468 1.7346 -0.0881 C 0 0 0 0 0 0 -0.0066 1.0677 -0.0990 C 0 0 0 0 0 0 1.1981 1.8011 -0.0107 C 0 0 0 0 0 0 1.1457 3.2093 0.0892 C 0 0 0 0 0 0 -0.0952 3.8748 0.1016 C 0 0 0 0 0 0 2.5066 1.1030 -0.0233 C 0 0 0 0 0 0 2.8311 0.2649 -1.0469 C 0 0 0 0 0 0 4.0926 -0.5015 -1.1189 C 0 0 0 0 0 0 4.3206 -1.2259 -2.0892 O 0 0 0 0 0 0 5.0390 -0.3512 0.0138 C 0 0 0 0 0 0 6.2655 -1.0546 0.0046 C 0 0 0 0 0 0 7.1706 -0.9217 1.0744 C 0 0 0 0 0 0 6.8555 -0.0853 2.1603 C 0 0 0 0 0 0 5.6360 0.6181 2.1761 C 0 0 0 0 0 0 4.7187 0.4929 1.1062 C 0 0 0 0 0 0 3.4315 1.2496 1.1432 C 0 0 0 0 0 0 3.1525 1.9688 2.1031 O 0 0 0 0 0 0 2.0352 0.0759 -2.1137 O 0 0 0 0 0 0 -4.0523 4.7427 -1.3646 H 0 0 0 0 0 0 -2.3724 4.8866 -1.8772 H 0 0 0 0 0 0 -3.2048 3.3393 -2.0112 H 0 0 0 0 0 0 -3.3766 3.2240 0.5053 H 0 0 0 0 0 0 -2.5522 4.7560 0.6377 H 0 0 0 0 0 0 -2.1607 1.1631 -0.1608 H 0 0 0 0 0 0 0.0159 -0.0093 -0.1795 H 0 0 0 0 0 0 2.0566 3.7859 0.1624 H 0 0 0 0 0 0 -0.1217 4.9521 0.1789 H 0 0 0 0 0 0 6.5174 -1.7010 -0.8254 H 0 0 0 0 0 0 8.1065 -1.4622 1.0616 H 0 0 0 0 0 0 7.5489 0.0177 2.9829 H 0 0 0 0 0 0 5.4071 1.2577 3.0181 H 0 0 0 0 0 0 2.5085 -0.5251 -2.6794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC00290948 > 27.953 > 8.5683e-05 > 1 > ZINC00290948-411 $$$$ ZINC00294720 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8679 3.5484 -0.0149 C 0 0 0 0 0 0 1.0634 2.0417 -0.0267 C 0 0 0 0 0 0 2.3289 1.4050 -0.0651 C 0 0 0 0 0 0 2.2882 -0.0078 -0.0669 C 0 0 0 0 0 0 1.1310 -0.6951 -0.0429 N 0 0 0 0 0 0 0.0266 0.0202 -0.0203 C 0 0 0 0 0 0 -0.0828 1.3312 -0.0013 N 0 0 0 0 0 0 -1.1329 -0.6752 0.0011 N 0 0 0 0 0 0 3.5458 -0.8579 -0.1007 C 0 0 0 0 0 0 4.7763 -0.0925 0.4105 C 0 0 2 0 0 0 4.6152 0.0892 1.4748 H 0 0 0 0 0 0 4.8983 1.2862 -0.2589 C 0 0 0 0 0 0 3.6354 2.1318 -0.0887 C 0 0 0 0 0 0 3.7566 3.3507 0.0011 O 0 0 0 0 0 0 6.0534 -0.9105 0.2734 C 0 0 0 0 0 0 6.5676 -1.2316 -1.0027 C 0 0 0 0 0 0 7.7482 -1.9900 -1.1225 C 0 0 0 0 0 0 8.4223 -2.4322 0.0316 C 0 0 0 0 0 0 7.9147 -2.1155 1.3059 C 0 0 0 0 0 0 6.7340 -1.3572 1.4268 C 0 0 0 0 0 0 1.3196 3.9852 0.8755 H 0 0 0 0 0 0 1.3229 4.0004 -0.8961 H 0 0 0 0 0 0 -0.1903 3.8116 -0.0153 H 0 0 0 0 0 0 -1.9504 -0.1598 0.2776 H 0 0 0 0 0 0 -1.0630 -1.6457 0.2525 H 0 0 0 0 0 0 3.3952 -1.7610 0.4928 H 0 0 0 0 0 0 3.6950 -1.1829 -1.1305 H 0 0 0 0 0 0 5.0967 1.1831 -1.3253 H 0 0 0 0 0 0 5.7414 1.8318 0.1664 H 0 0 0 0 0 0 6.0620 -0.9005 -1.8981 H 0 0 0 0 0 0 8.1376 -2.2331 -2.1007 H 0 0 0 0 0 0 9.3281 -3.0139 -0.0605 H 0 0 0 0 0 0 8.4318 -2.4548 2.1919 H 0 0 0 0 0 0 6.3575 -1.1230 2.4123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00294720 > 10_R_15_12_9_11 > -115.131 > 6.97213e-05 > 1 > 10_R_15_12_9_11 > 10_R_15_12_9_11 > ZINC00294720-412 $$$$ ZINC00294722 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2333 4.6897 0.0484 C 0 0 0 0 0 0 1.0803 3.7002 0.0484 C 0 0 0 0 0 0 1.2417 2.2923 0.0517 C 0 0 0 0 0 0 0.0378 1.5519 0.0481 C 0 0 0 0 0 0 -1.1715 2.1432 0.0506 N 0 0 0 0 0 0 -1.1787 3.4592 0.0594 C 0 0 0 0 0 0 -0.1423 4.2696 0.0490 N 0 0 0 0 0 0 -2.3960 4.0479 0.0645 N 0 0 0 0 0 0 0.0163 0.0336 0.0461 C 0 0 0 0 0 0 1.3255 -0.5634 -0.4930 C 0 0 1 0 0 0 1.3784 -0.3038 -1.5520 H 0 0 0 0 0 0 2.5525 0.0743 0.1793 C 0 0 0 0 0 0 2.5659 1.5977 0.0451 C 0 0 0 0 0 0 3.6508 2.1666 -0.0423 O 0 0 0 0 0 0 1.3427 -2.0828 -0.3921 C 0 0 0 0 0 0 1.3690 -2.7191 0.8690 C 0 0 0 0 0 0 1.3829 -4.1247 0.9553 C 0 0 0 0 0 0 1.3707 -4.9031 -0.2176 C 0 0 0 0 0 0 1.3443 -4.2749 -1.4771 C 0 0 0 0 0 0 1.3302 -2.8693 -1.5645 C 0 0 0 0 0 0 2.8371 4.5727 -0.8514 H 0 0 0 0 0 0 1.8735 5.7187 0.0768 H 0 0 0 0 0 0 2.8697 4.5361 0.9196 H 0 0 0 0 0 0 -2.4158 5.0205 -0.1887 H 0 0 0 0 0 0 -3.1720 3.4635 -0.1930 H 0 0 0 0 0 0 -0.1632 -0.2937 1.0703 H 0 0 0 0 0 0 -0.8277 -0.3213 -0.5474 H 0 0 0 0 0 0 2.5858 -0.1735 1.2398 H 0 0 0 0 0 0 3.4664 -0.3214 -0.2650 H 0 0 0 0 0 0 1.3780 -2.1362 1.7785 H 0 0 0 0 0 0 1.4030 -4.6068 1.9221 H 0 0 0 0 0 0 1.3815 -5.9816 -0.1512 H 0 0 0 0 0 0 1.3349 -4.8721 -2.3775 H 0 0 0 0 0 0 1.3098 -2.4027 -2.5390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00294722 > 10_S_15_12_9_11 > -115.131 > 8.04353e-05 > 1 > 10_S_15_12_9_11 > 10_S_15_12_9_11 > ZINC00294722-413 $$$$ ZINC00295808 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 7.2615 7.1787 0.2207 C 0 0 0 0 0 0 6.7209 5.7643 0.0819 C 0 0 0 0 0 0 5.4415 5.5255 0.1903 N 0 0 0 0 0 0 5.0381 4.1847 0.0525 C 0 0 0 0 0 0 3.6984 3.7118 0.1374 C 0 0 0 0 0 0 3.6227 2.3456 -0.0371 C 0 0 0 0 0 0 5.2136 1.6349 -0.3135 S 0 0 0 0 0 0 5.9508 3.2014 -0.1820 C 0 0 0 0 0 0 7.3903 3.4556 -0.3076 C 0 0 0 0 0 0 8.2133 2.5617 -0.5198 O 0 0 0 0 0 0 7.7114 4.7682 -0.1685 N 0 0 0 0 0 0 9.0627 5.1142 -0.2827 N 0 0 0 0 0 0 2.4321 1.4947 -0.0295 C 0 0 0 0 0 0 1.1643 2.0469 -0.3223 C 0 0 0 0 0 0 0.0056 1.2458 -0.3120 C 0 0 0 0 0 0 0.0990 -0.1236 -0.0034 C 0 0 0 0 0 0 1.3531 -0.6870 0.2953 C 0 0 0 0 0 0 2.5095 0.1174 0.2832 C 0 0 0 0 0 0 6.4543 7.8750 0.4488 H 0 0 0 0 0 0 7.9902 7.2346 1.0297 H 0 0 0 0 0 0 7.7335 7.5020 -0.7070 H 0 0 0 0 0 0 2.8625 4.3700 0.3232 H 0 0 0 0 0 0 9.6024 4.2732 -0.0746 H 0 0 0 0 0 0 9.2537 5.3524 -1.2534 H 0 0 0 0 0 0 1.0729 3.0943 -0.5675 H 0 0 0 0 0 0 -0.9549 1.6834 -0.5423 H 0 0 0 0 0 0 -0.7886 -0.7400 0.0054 H 0 0 0 0 0 0 1.4303 -1.7373 0.5363 H 0 0 0 0 0 0 3.4585 -0.3371 0.5252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00295808 > 17.0251 > 0.000215541 > 1 > ZINC00295808-414 $$$$ ZINC00298377 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.0444 -3.8351 2.6226 C 0 0 0 0 0 0 9.4936 -2.8446 1.6171 C 0 0 0 0 0 0 10.3661 -2.1513 0.7573 C 0 0 0 0 0 0 9.8496 -1.2347 -0.1754 C 0 0 0 0 0 0 8.4632 -1.0033 -0.2594 C 0 0 0 0 0 0 7.5684 -1.6982 0.6017 C 0 0 0 0 0 0 8.1049 -2.6166 1.5336 C 0 0 0 0 0 0 6.0937 -1.5157 0.5789 C 0 0 0 0 0 0 5.4630 -0.7112 -0.1812 N 0 0 0 0 0 0 4.0708 -0.6569 -0.1087 C 0 0 0 0 0 0 3.2608 -1.8120 -0.2454 C 0 0 0 0 0 0 1.8591 -1.7063 -0.1821 C 0 0 0 0 0 0 1.2768 -0.4413 0.0036 C 0 0 0 0 0 0 2.0564 0.7393 0.1276 C 0 0 0 0 0 0 3.4622 0.6055 0.0618 C 0 0 0 0 0 0 1.1075 1.8008 0.2939 C 0 0 0 0 0 0 -0.1269 1.3551 0.2813 N 0 0 0 0 0 0 -0.0256 0.0126 0.1058 N 0 0 0 0 0 0 -0.8572 -0.5582 0.0580 H 0 0 0 0 0 0 8.0276 -0.1010 -1.1885 O 0 0 0 0 0 0 10.0570 -4.8381 2.1952 H 0 0 0 0 0 0 11.0629 -3.5730 2.9113 H 0 0 0 0 0 0 9.4349 -3.8535 3.5265 H 0 0 0 0 0 0 11.4328 -2.3167 0.8062 H 0 0 0 0 0 0 10.5211 -0.7032 -0.8343 H 0 0 0 0 0 0 7.4442 -3.1561 2.1971 H 0 0 0 0 0 0 5.5391 -2.1351 1.2906 H 0 0 0 0 0 0 3.7090 -2.7820 -0.4090 H 0 0 0 0 0 0 1.2415 -2.5848 -0.2855 H 0 0 0 0 0 0 4.0746 1.4905 0.1472 H 0 0 0 0 0 0 1.2926 2.8577 0.4205 H 0 0 0 0 0 0 7.0784 -0.0186 -1.1646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 M END > ZINC00298377 > 16.4967 > 9.04868e-05 > 1 > ZINC00298377-415 $$$$ ZINC00298377 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.0287 -3.8748 2.5866 C 0 0 0 0 0 0 9.4834 -2.8601 1.6026 C 0 0 0 0 0 0 10.3600 -2.1506 0.7602 C 0 0 0 0 0 0 9.8485 -1.2120 -0.1533 C 0 0 0 0 0 0 8.4629 -0.9751 -0.2349 C 0 0 0 0 0 0 7.5640 -1.6857 0.6085 C 0 0 0 0 0 0 8.0954 -2.6260 1.5211 C 0 0 0 0 0 0 6.0899 -1.4968 0.5859 C 0 0 0 0 0 0 5.4638 -0.6802 -0.1653 N 0 0 0 0 0 0 4.0705 -0.6163 -0.0955 C 0 0 0 0 0 0 3.2482 -1.7756 -0.1792 C 0 0 0 0 0 0 1.8407 -1.6694 -0.1214 C 0 0 0 0 0 0 1.2763 -0.3918 0.0088 C 0 0 0 0 0 0 2.0672 0.7386 0.0741 C 0 0 0 0 0 0 3.4692 0.6588 0.0186 C 0 0 0 0 0 0 1.2123 1.8229 0.1899 C 0 0 0 0 0 0 -0.0596 1.2647 0.1891 N 0 0 0 0 0 0 -0.0372 -0.1099 0.0779 N 0 0 0 0 0 0 -0.9279 1.7787 0.2581 H 0 0 0 0 0 0 8.0294 -0.0517 -1.1437 O 0 0 0 0 0 0 10.0374 -4.8681 2.1373 H 0 0 0 0 0 0 11.0478 -3.6236 2.8823 H 0 0 0 0 0 0 9.4178 -3.9104 3.4892 H 0 0 0 0 0 0 11.4260 -2.3206 0.8077 H 0 0 0 0 0 0 10.5228 -0.6681 -0.7989 H 0 0 0 0 0 0 7.4314 -3.1783 2.1707 H 0 0 0 0 0 0 5.5329 -2.1228 1.2899 H 0 0 0 0 0 0 3.6878 -2.7545 -0.2987 H 0 0 0 0 0 0 1.2094 -2.5428 -0.1826 H 0 0 0 0 0 0 4.0727 1.5532 0.0663 H 0 0 0 0 0 0 1.3603 2.8899 0.2693 H 0 0 0 0 0 0 7.0790 0.0207 -1.1175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 32 1 0 0 0 M END > ZINC00298377 > 27.7963 > 0.000129193 > 1 > ZINC00298377-416 $$$$ ZINC00300180 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3508 4.6619 1.0786 C 0 0 0 0 0 0 -0.7372 3.6886 0.0481 C 0 0 0 0 0 0 -1.3211 2.2241 0.0619 C 0 0 1 0 0 0 -0.0610 1.4096 -0.0211 N 0 3 0 0 0 0 1.0277 2.1499 0.1310 C 0 0 0 0 0 0 0.6602 3.4632 0.3777 N 0 0 0 0 0 0 2.3953 1.6336 0.0443 C 0 0 0 0 0 0 2.7009 0.3419 0.5217 C 0 0 0 0 0 0 4.0244 -0.1216 0.4120 C 0 0 0 0 0 0 4.9848 0.7124 -0.1848 C 0 0 0 0 0 0 4.6977 1.9419 -0.6552 N 0 0 0 0 0 0 3.4278 2.3798 -0.5508 C 0 0 0 0 0 0 -0.2136 0.2232 -0.4141 O 0 5 0 0 0 0 -2.1052 1.8962 1.3579 C 0 0 0 0 0 0 -3.5082 2.0958 1.4087 C 0 0 0 0 0 0 -4.2375 1.8281 2.5830 C 0 0 0 0 0 0 -3.5757 1.3566 3.7306 C 0 0 0 0 0 0 -2.1844 1.1540 3.7010 C 0 0 0 0 0 0 -1.4549 1.4224 2.5266 C 0 0 0 0 0 0 -2.1664 1.9892 -1.0420 O 0 0 0 0 0 0 -0.8155 4.3548 -1.3475 C 0 0 0 0 0 0 -0.8908 5.6487 1.0216 H 0 0 0 0 0 0 -2.4196 4.7921 0.9032 H 0 0 0 0 0 0 -1.2265 4.3126 2.1043 H 0 0 0 0 0 0 1.3209 4.2164 0.2621 H 0 0 0 0 0 0 1.9429 -0.2899 0.9642 H 0 0 0 0 0 0 4.2948 -1.1056 0.7657 H 0 0 0 0 0 0 6.0086 0.3842 -0.2881 H 0 0 0 0 0 0 3.2383 3.3666 -0.9479 H 0 0 0 0 0 0 -4.0375 2.4595 0.5390 H 0 0 0 0 0 0 -5.3069 1.9817 2.6005 H 0 0 0 0 0 0 -4.1355 1.1464 4.6306 H 0 0 0 0 0 0 -1.6760 0.7868 4.5810 H 0 0 0 0 0 0 -0.3891 1.2522 2.5451 H 0 0 0 0 0 0 -1.8495 1.1125 -1.2779 H 0 0 0 0 0 0 -0.3771 3.7277 -2.1254 H 0 0 0 0 0 0 -1.8516 4.5431 -1.6339 H 0 0 0 0 0 0 -0.2978 5.3140 -1.3687 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 14 1 0 0 0 3 20 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 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 28 1 0 0 0 11 12 1 0 0 0 12 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 33 1 0 0 0 19 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 CHG 2 4 1 13 -1 M END > ZINC00300180 > 3_R_20_4_2_14 > 51.6266 > 0.000103596 > 1 > 3_R_20_4_2_14 > 3_R_20_4_2_14 > ZINC00300180-417 $$$$ ZINC00300500 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.1578 1.8633 0.6258 C 0 0 0 0 0 0 -5.8717 2.6361 0.3859 C 0 0 0 0 0 0 -5.9367 4.0435 0.3414 C 0 0 0 0 0 0 -4.7739 4.8032 0.1357 C 0 0 0 0 0 0 -3.5348 4.1623 -0.0276 C 0 0 0 0 0 0 -3.4479 2.7500 0.0020 C 0 0 0 0 0 0 -4.6237 1.9804 0.2117 C 0 0 0 0 0 0 -4.5273 0.4569 0.2495 C 0 0 0 0 0 0 -2.2122 2.0565 -0.1309 N 0 0 0 0 0 0 -1.0276 2.4685 -0.6102 C 0 0 0 0 0 0 -0.7804 3.5941 -1.0376 O 0 0 0 0 0 0 0.0219 1.4313 -0.6052 C 0 0 0 0 0 0 1.3345 1.4937 -0.9972 C 0 0 0 0 0 0 1.8939 0.2013 -0.7805 C 0 0 0 0 0 0 0.8698 -0.5475 -0.2723 C 0 0 0 0 0 0 -0.2792 0.1742 -0.1550 O 0 0 0 0 0 0 0.9566 -1.9284 0.1019 N 0 3 0 0 0 0 2.0331 -2.5021 -0.0316 O 0 0 0 0 0 0 -0.0573 -2.4639 0.5369 O 0 5 0 0 0 0 -7.4094 1.2601 -0.2468 H 0 0 0 0 0 0 -7.0569 1.2078 1.4912 H 0 0 0 0 0 0 -7.9962 2.5333 0.8177 H 0 0 0 0 0 0 -6.8812 4.5528 0.4697 H 0 0 0 0 0 0 -4.8292 5.8816 0.1088 H 0 0 0 0 0 0 -2.6621 4.7822 -0.1652 H 0 0 0 0 0 0 -4.0278 0.1363 1.1640 H 0 0 0 0 0 0 -5.4941 -0.0407 0.2099 H 0 0 0 0 0 0 -3.9581 0.0873 -0.6039 H 0 0 0 0 0 0 -2.2288 1.0833 0.1279 H 0 0 0 0 0 0 1.8213 2.3747 -1.3924 H 0 0 0 0 0 0 2.9018 -0.1402 -0.9683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00300500 > 16.6578 > 6.85641e-05 > 1 > ZINC00300500-418 $$$$ ZINC00301496 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3079 0.6982 -0.3902 C 0 0 0 0 0 0 -1.1213 1.5937 -0.1005 C 0 0 0 0 0 0 0.1628 1.0375 0.0658 C 0 0 0 0 0 0 1.2603 1.8710 0.3521 C 0 0 0 0 0 0 1.0797 3.2635 0.4652 C 0 0 0 0 0 0 -0.2027 3.8340 0.2837 C 0 0 0 0 0 0 -1.3007 2.9876 0.0158 C 0 0 0 0 0 0 -0.4183 5.3148 0.4119 C 0 0 0 0 0 0 -1.4735 5.7566 0.8626 O 0 0 0 0 0 0 0.5803 6.0633 -0.0861 N 0 0 0 0 0 0 0.7233 7.4769 -0.1130 C 0 0 0 0 0 0 1.6730 8.0166 -1.0053 C 0 0 0 0 0 0 1.8840 9.4078 -1.0761 C 0 0 0 0 0 0 1.1514 10.2885 -0.2458 C 0 0 0 0 0 0 0.2100 9.7445 0.6560 C 0 0 0 0 0 0 -0.0026 8.3541 0.7267 C 0 0 0 0 0 0 1.3466 11.7669 -0.2906 C 0 0 0 0 0 0 0.7440 12.5542 0.4368 O 0 0 0 0 0 0 2.3491 12.3218 -1.2965 C 0 0 0 0 0 0 -2.7832 0.3920 0.5420 H 0 0 0 0 0 0 -3.0485 1.2188 -0.9981 H 0 0 0 0 0 0 -1.9995 -0.1975 -0.9300 H 0 0 0 0 0 0 0.3089 -0.0302 -0.0143 H 0 0 0 0 0 0 2.2404 1.4388 0.4939 H 0 0 0 0 0 0 1.9305 3.8830 0.7090 H 0 0 0 0 0 0 -2.2864 3.4179 -0.1002 H 0 0 0 0 0 0 1.3046 5.5308 -0.5380 H 0 0 0 0 0 0 2.2460 7.3679 -1.6520 H 0 0 0 0 0 0 2.6160 9.7801 -1.7770 H 0 0 0 0 0 0 -0.3588 10.3964 1.3052 H 0 0 0 0 0 0 -0.7254 7.9849 1.4394 H 0 0 0 0 0 0 2.0641 12.0422 -2.3102 H 0 0 0 0 0 0 2.3764 13.4096 -1.2354 H 0 0 0 0 0 0 3.3480 11.9410 -1.0865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00301496 > 15.3498 > 0.000101573 > 1 > ZINC00301496-419 $$$$ ZINC00302806 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.7748 7.0319 1.5152 C 0 0 0 0 0 0 -4.5804 6.6195 2.1688 C 0 0 0 0 0 0 -3.7353 6.1807 1.1875 C 0 0 0 0 0 0 -4.3308 6.2948 -0.0334 O 0 0 0 0 0 0 -5.5697 6.8139 0.1826 C 0 0 0 0 0 0 -2.3482 5.6262 1.1974 C 0 0 1 0 0 0 -2.0090 5.6121 2.2348 H 0 0 0 0 0 0 -2.3020 4.1717 0.6841 C 0 0 0 0 0 0 -0.8807 3.6537 0.4918 C 0 0 0 0 0 0 0.1862 4.4806 0.4018 C 0 0 0 0 0 0 0.0368 5.9457 0.4161 C 0 0 0 0 0 0 1.0002 6.7086 0.4050 O 0 0 0 0 0 0 -1.3756 6.5254 0.4169 C 0 0 0 0 0 0 -0.8029 2.2627 0.5043 N 0 0 0 0 0 0 0.1273 1.4499 -0.0421 C 0 0 0 0 0 0 0.9366 1.8374 -1.1355 C 0 0 0 0 0 0 1.8752 0.9420 -1.6835 C 0 0 0 0 0 0 2.0042 -0.3544 -1.1498 C 0 0 0 0 0 0 1.1899 -0.7542 -0.0754 C 0 0 0 0 0 0 0.2516 0.1421 0.4709 C 0 0 0 0 0 0 2.9079 -1.2315 -1.6696 O 0 0 0 0 0 0 -6.6706 7.4377 1.9625 H 0 0 0 0 0 0 -4.3647 6.6420 3.2271 H 0 0 0 0 0 0 -6.1678 6.9644 -0.7048 H 0 0 0 0 0 0 -2.7969 4.1188 -0.2872 H 0 0 0 0 0 0 -2.8660 3.5226 1.3555 H 0 0 0 0 0 0 1.1931 4.0989 0.3280 H 0 0 0 0 0 0 -1.3516 7.5250 0.8508 H 0 0 0 0 0 0 -1.7046 6.6319 -0.6166 H 0 0 0 0 0 0 -1.6159 1.7755 0.8551 H 0 0 0 0 0 0 0.8346 2.8153 -1.5807 H 0 0 0 0 0 0 2.4833 1.2605 -2.5169 H 0 0 0 0 0 0 1.2853 -1.7505 0.3310 H 0 0 0 0 0 0 -0.3619 -0.1833 1.2978 H 0 0 0 0 0 0 3.4213 -0.8787 -2.3799 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00302806 > 6_S_3_13_8_7 > 0.415036 > 8.87014e-05 > 1 > 6_S_3_13_8_7 > 6_S_3_13_8_7 > ZINC00302806-420 $$$$ ZINC00305114 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.3288 0.7813 -3.3144 C 0 0 0 0 0 0 7.6593 -0.3014 -2.5867 N 0 0 0 0 0 0 6.5090 -0.8864 -3.2821 C 0 0 0 0 0 0 7.6014 -0.1879 -0.8665 S 0 0 0 0 0 0 8.8988 0.3006 -0.3843 O 0 0 0 0 0 0 6.9490 -1.3813 -0.3136 O 0 0 0 0 0 0 6.5248 1.1490 -0.7051 N 0 0 0 0 0 0 5.1864 1.2132 -0.5562 C 0 0 0 0 0 0 4.3277 0.1014 -0.7693 C 0 0 0 0 0 0 2.9293 0.2192 -0.6143 C 0 0 0 0 0 0 2.3981 1.4653 -0.2452 C 0 0 0 0 0 0 3.2350 2.5642 -0.0348 C 0 0 0 0 0 0 4.6285 2.4604 -0.1850 C 0 0 0 0 0 0 2.4437 3.8006 0.3565 C 0 0 0 0 0 0 1.0322 3.2404 0.3350 C 0 0 0 0 0 0 1.0227 1.8857 -0.0146 C 0 0 0 0 0 0 -0.1838 1.1680 -0.0933 C 0 0 0 0 0 0 -1.3895 1.8480 0.1891 C 0 0 0 0 0 0 -1.3776 3.2187 0.5423 C 0 0 0 0 0 0 -0.1598 3.9302 0.6187 C 0 0 0 0 0 0 9.2882 1.0109 -2.8491 H 0 0 0 0 0 0 8.5177 0.4957 -4.3492 H 0 0 0 0 0 0 7.7151 1.6823 -3.3008 H 0 0 0 0 0 0 5.6786 -0.1804 -3.3030 H 0 0 0 0 0 0 6.7704 -1.1537 -4.3058 H 0 0 0 0 0 0 6.1822 -1.7936 -2.7726 H 0 0 0 0 0 0 7.0248 1.9708 -0.4125 H 0 0 0 0 0 0 4.7208 -0.8620 -1.0512 H 0 0 0 0 0 0 2.2834 -0.6312 -0.7735 H 0 0 0 0 0 0 5.2507 3.3270 -0.0172 H 0 0 0 0 0 0 2.5655 4.6015 -0.3730 H 0 0 0 0 0 0 2.7171 4.1519 1.3517 H 0 0 0 0 0 0 -0.1878 0.1221 -0.3621 H 0 0 0 0 0 0 -2.3284 1.3164 0.1356 H 0 0 0 0 0 0 -2.3081 3.7246 0.7561 H 0 0 0 0 0 0 -0.1462 4.9760 0.8888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00305114 > -19.484 > 0.000162931 > 1 > ZINC00305114-421 $$$$ ZINC00305808 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.2695 3.1874 0.2344 C 0 0 0 0 0 0 1.2351 1.8337 0.6079 C 0 0 0 0 0 0 0.0219 1.1221 0.5536 C 0 0 0 0 0 0 -1.1779 1.7476 0.1289 C 0 0 0 0 0 0 -1.1282 3.1059 -0.2456 C 0 0 0 0 0 0 0.0884 3.8201 -0.1907 C 0 0 0 0 0 0 -2.3700 3.8440 -0.6909 C 0 0 0 0 0 0 -3.6542 3.0037 -0.9970 C 0 0 0 0 0 0 -3.9105 3.0669 -2.5236 C 0 0 0 0 0 0 -4.6463 4.3883 -2.8023 C 0 0 0 0 0 0 -5.0780 4.9485 -1.4412 C 0 0 0 0 0 0 -4.8584 3.8113 -0.4395 C 0 0 0 0 0 0 -3.5843 1.5347 -0.4857 C 0 0 0 0 0 0 -2.4482 0.9956 0.0491 C 0 0 0 0 0 0 -2.4228 -0.3105 0.5613 N 0 0 0 0 0 0 -3.4819 -1.0438 0.5403 C 0 0 0 0 0 0 -4.6680 -0.5648 -0.0028 N 0 0 0 0 0 0 -4.7869 0.6646 -0.5648 C 0 0 0 0 0 0 -5.8516 0.9715 -1.1113 O 0 0 0 0 0 0 -5.7692 -1.4241 -0.0151 N 0 0 0 0 0 0 2.1977 3.7388 0.2742 H 0 0 0 0 0 0 2.1376 1.3381 0.9344 H 0 0 0 0 0 0 0.0286 0.0812 0.8407 H 0 0 0 0 0 0 0.1185 4.8624 -0.4736 H 0 0 0 0 0 0 -2.5661 4.5460 0.1202 H 0 0 0 0 0 0 -2.1054 4.4768 -1.5393 H 0 0 0 0 0 0 -2.9898 2.9791 -3.1026 H 0 0 0 0 0 0 -4.5479 2.2500 -2.8601 H 0 0 0 0 0 0 -5.5112 4.2106 -3.4431 H 0 0 0 0 0 0 -4.0011 5.0982 -3.3214 H 0 0 0 0 0 0 -6.1120 5.2958 -1.4462 H 0 0 0 0 0 0 -4.4519 5.8022 -1.1784 H 0 0 0 0 0 0 -5.7812 3.2388 -0.4017 H 0 0 0 0 0 0 -4.7013 4.1765 0.5762 H 0 0 0 0 0 0 -3.5187 -2.0628 0.9305 H 0 0 0 0 0 0 -6.3120 -1.2654 0.8311 H 0 0 0 0 0 0 -6.3581 -1.1368 -0.7980 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 14 1 0 0 0 4 5 2 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 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 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 33 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00305808 > 42.9135 > 8.83156e-05 > 1 > ZINC00305808-422 $$$$ ZINC00308462 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4461 -2.9436 -3.7480 C 0 0 0 0 0 0 -2.4700 -1.8608 -4.1234 C 0 0 0 0 0 0 -3.5647 -1.7088 -3.0672 C 0 0 0 0 0 0 -4.6785 -2.5409 -3.3315 C 0 0 0 0 0 0 -5.7765 -2.6082 -2.4707 C 0 0 0 0 0 0 -5.7672 -1.8420 -1.3056 C 0 0 0 0 0 0 -4.6737 -1.0063 -1.0096 C 0 0 0 0 0 0 -3.5357 -0.8855 -1.8759 C 0 0 0 0 0 0 -2.4930 0.0351 -1.4660 C 0 0 0 0 0 0 -2.6174 0.7283 -0.2161 C 0 0 0 0 0 0 -3.7453 0.5519 0.5984 C 0 0 0 0 0 0 -4.7724 -0.2994 0.1984 C 0 0 0 0 0 0 -1.3786 1.8661 0.4793 S 0 0 0 0 0 0 -1.8411 2.3933 1.7702 O 0 0 0 0 0 0 -0.9034 2.7867 -0.5610 O 0 0 0 0 0 0 -0.0678 0.8450 0.8432 N 0 0 0 0 0 0 -1.2725 0.3571 -2.3314 C 0 0 0 0 0 0 -1.5715 1.4414 -3.3829 C 0 0 0 0 0 0 -1.9276 -3.9187 -3.6677 H 0 0 0 0 0 0 -0.6657 -3.0222 -4.5049 H 0 0 0 0 0 0 -0.9679 -2.7437 -2.7897 H 0 0 0 0 0 0 -2.9337 -2.1704 -5.0611 H 0 0 0 0 0 0 -2.0098 -0.9272 -4.4167 H 0 0 0 0 0 0 -4.6970 -3.1636 -4.2145 H 0 0 0 0 0 0 -6.6130 -3.2536 -2.6964 H 0 0 0 0 0 0 -6.6112 -1.9044 -0.6337 H 0 0 0 0 0 0 -3.8323 1.0771 1.5378 H 0 0 0 0 0 0 -5.6371 -0.4124 0.8365 H 0 0 0 0 0 0 0.4308 0.6256 -0.0141 H 0 0 0 0 0 0 0.5366 1.3321 1.5009 H 0 0 0 0 0 0 -0.4370 0.6984 -1.7325 H 0 0 0 0 0 0 -0.8363 -0.5346 -2.7584 H 0 0 0 0 0 0 -1.8288 2.3894 -2.9108 H 0 0 0 0 0 0 -0.7040 1.6190 -4.0184 H 0 0 0 0 0 0 -2.4121 1.1777 -4.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00308462 > 6.40939 > 9.84699e-05 > 1 > ZINC00308462-423 $$$$ ZINC00308902 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3343 1.6612 -2.0503 C 0 0 0 0 0 0 5.4337 2.3773 -2.6753 N 0 0 0 0 0 0 6.7684 2.0871 -2.4507 C 0 0 0 0 0 0 7.5270 2.9240 -3.2170 C 0 0 0 0 0 0 6.6372 3.7639 -3.9393 C 0 0 0 0 0 0 5.3602 3.4359 -3.5789 C 0 0 0 0 0 0 4.1163 3.9764 -4.0418 C 0 0 0 0 0 0 3.0752 4.5627 -3.3994 C 0 0 0 0 0 0 1.8762 4.9291 -4.1601 C 0 0 0 0 0 0 1.7611 4.8182 -5.3802 O 0 0 0 0 0 0 0.8376 5.3903 -3.4584 N 0 0 0 0 0 0 0.7669 5.5452 -2.1321 C 0 0 0 0 0 0 -0.2942 5.9232 -1.6402 O 0 0 0 0 0 0 1.8853 5.2768 -1.4075 N 0 0 0 0 0 0 3.0677 4.8697 -1.9555 C 0 0 0 0 0 0 4.0720 4.7638 -1.2449 O 0 0 0 0 0 0 1.7726 5.2648 0.0691 C 0 0 0 0 0 0 1.7953 3.8766 0.6394 C 0 0 0 0 0 0 2.2244 3.3581 1.8288 C 0 0 0 0 0 0 1.9684 1.9598 1.7745 C 0 0 0 0 0 0 1.3955 1.7276 0.5568 C 0 0 0 0 0 0 1.2846 2.8853 -0.1491 O 0 0 0 0 0 0 4.6099 0.6171 -1.9022 H 0 0 0 0 0 0 4.1107 2.1036 -1.0791 H 0 0 0 0 0 0 3.4441 1.6946 -2.6773 H 0 0 0 0 0 0 7.0600 1.3032 -1.7662 H 0 0 0 0 0 0 8.6067 2.9295 -3.2574 H 0 0 0 0 0 0 6.9070 4.5381 -4.6429 H 0 0 0 0 0 0 3.9944 3.8154 -5.1039 H 0 0 0 0 0 0 0.0052 5.6151 -3.9793 H 0 0 0 0 0 0 0.8822 5.7766 0.4366 H 0 0 0 0 0 0 2.5967 5.8402 0.4946 H 0 0 0 0 0 0 2.6714 3.9178 2.6377 H 0 0 0 0 0 0 2.1737 1.2185 2.5332 H 0 0 0 0 0 0 1.0230 0.8437 0.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC00308902 > -45.4854 > 9.71121e-05 > 1 > ZINC00308902-424 $$$$ ZINC00309649 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.8441 8.2231 -0.4051 C 0 0 0 0 0 0 5.0118 6.9794 -0.1706 C 0 0 0 0 0 0 5.6023 5.8254 0.3765 C 0 0 0 0 0 0 4.8235 4.6734 0.5916 C 0 0 0 0 0 0 3.4473 4.6532 0.2687 C 0 0 0 0 0 0 2.8557 5.8164 -0.3025 C 0 0 0 0 0 0 3.6451 6.9692 -0.5103 C 0 0 0 0 0 0 1.3972 5.8635 -0.7309 C 0 0 0 0 0 0 2.7189 3.4579 0.5280 N 0 0 0 0 0 0 1.4459 3.4582 1.0559 N 0 0 0 0 0 0 1.2098 2.1549 1.1511 C 0 0 0 0 0 0 0.0412 1.5379 1.6259 C 0 0 0 0 0 0 -0.0005 0.1254 1.6441 C 0 0 0 0 0 0 1.1094 -0.6334 1.1952 C 0 0 0 0 0 0 2.2747 0.0161 0.7226 C 0 0 0 0 0 0 2.2886 1.4217 0.7149 C 0 0 0 0 0 0 3.2774 2.2159 0.3163 N 0 0 0 0 0 0 1.0510 -1.9724 1.2203 N 0 0 0 0 0 0 6.2371 8.2263 -1.4221 H 0 0 0 0 0 0 5.2451 9.1234 -0.2648 H 0 0 0 0 0 0 6.6845 8.2682 0.2882 H 0 0 0 0 0 0 6.6513 5.8164 0.6352 H 0 0 0 0 0 0 5.2854 3.7950 1.0185 H 0 0 0 0 0 0 3.1998 7.8543 -0.9417 H 0 0 0 0 0 0 0.7490 5.9590 0.1405 H 0 0 0 0 0 0 1.2016 6.7096 -1.3897 H 0 0 0 0 0 0 1.1216 4.9573 -1.2712 H 0 0 0 0 0 0 -0.7969 2.1268 1.9662 H 0 0 0 0 0 0 -0.8911 -0.3672 2.0058 H 0 0 0 0 0 0 3.1345 -0.5365 0.3754 H 0 0 0 0 0 0 0.2372 -2.4653 1.5592 H 0 0 0 0 0 0 1.8257 -2.5441 0.9143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00309649 > 25.6361 > 6.3569e-05 > 1 > ZINC00309649-425 $$$$ ZINC00311032 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2324 1.4852 0.1279 C 0 0 0 0 0 0 -0.7085 1.2910 1.5307 C 0 0 0 0 0 0 -0.0822 1.1287 2.7417 C 0 0 0 0 0 0 -1.1252 0.9726 3.7025 C 0 0 0 0 0 0 -2.3000 1.0682 3.0133 C 0 0 0 0 0 0 -2.0624 1.2653 1.6905 O 0 0 0 0 0 0 1.3889 1.1029 2.9036 C 0 0 0 0 0 0 2.1430 0.7753 1.9896 O 0 0 0 0 0 0 1.8275 1.5201 4.0980 N 0 0 0 0 0 0 3.1321 1.5608 4.4722 N 0 0 0 0 0 0 3.4713 2.0875 5.6011 C 0 0 0 0 0 0 2.6699 2.7549 6.6401 C 0 0 0 0 0 0 1.2968 3.0686 6.7450 C 0 0 0 0 0 0 0.8492 3.7347 7.9093 C 0 0 0 0 0 0 1.7562 4.0812 8.9400 C 0 0 0 0 0 0 3.1290 3.7723 8.8235 C 0 0 0 0 0 0 3.5513 3.1103 7.6585 C 0 0 0 0 0 0 4.8482 2.7169 7.3148 N 0 0 0 0 0 0 4.8660 2.1185 6.1181 C 0 0 0 0 0 0 5.8649 1.6723 5.5596 O 0 0 0 0 0 0 0.2867 0.5948 -0.2273 H 0 0 0 0 0 0 0.4622 2.3229 0.0672 H 0 0 0 0 0 0 -1.0634 1.6847 -0.5487 H 0 0 0 0 0 0 -1.0324 0.7981 4.7638 H 0 0 0 0 0 0 -3.3438 1.0121 3.2887 H 0 0 0 0 0 0 1.1525 1.8145 4.7809 H 0 0 0 0 0 0 0.5869 2.8293 5.9703 H 0 0 0 0 0 0 -0.1968 3.9877 8.0139 H 0 0 0 0 0 0 1.3961 4.5919 9.8221 H 0 0 0 0 0 0 3.8266 4.0408 9.6041 H 0 0 0 0 0 0 5.6628 2.8702 7.8889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC00311032 > 47.4816 > 0.000104357 > 1 > ZINC00311032-426 $$$$ ZINC00311441 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.9578 -2.0591 -0.8299 C 0 0 0 0 0 0 1.1068 -0.6029 -0.4158 C 0 0 0 0 0 0 -0.0505 0.0853 0.0120 C 0 0 0 0 0 0 0.0111 1.4300 0.4330 C 0 0 0 0 0 0 1.2622 2.0841 0.4524 C 0 0 0 0 0 0 2.4202 1.4071 0.0246 C 0 0 0 0 0 0 2.3635 0.0674 -0.4244 C 0 0 0 0 0 0 3.6163 -0.5803 -0.8719 N 0 3 0 0 0 0 4.6551 -0.2578 -0.3039 O 0 0 0 0 0 0 3.5731 -1.3747 -1.8054 O 0 5 0 0 0 0 -1.2380 2.1239 0.8987 C 0 0 0 0 0 0 -2.1295 1.4888 1.4573 O 0 0 0 0 0 0 -1.3085 3.4246 0.5687 N 0 0 0 0 0 0 -2.3209 4.3776 0.8671 C 0 0 0 0 0 0 -2.3225 5.5766 0.1052 C 0 0 0 0 0 0 -3.2784 6.5903 0.3419 C 0 0 0 0 0 0 -4.2204 6.3770 1.3587 C 0 0 0 0 0 0 -4.2225 5.2220 2.1110 C 0 0 0 0 0 0 -3.2851 4.1988 1.8970 C 0 0 0 0 0 0 -5.2259 5.2773 3.0235 O 0 0 0 0 0 0 -5.8670 6.5094 2.8164 C 0 0 0 0 0 0 -5.2226 7.1927 1.7717 O 0 0 0 0 0 0 1.0457 -2.1592 -1.9122 H 0 0 0 0 0 0 1.7229 -2.6784 -0.3605 H 0 0 0 0 0 0 -0.0123 -2.4607 -0.5355 H 0 0 0 0 0 0 -1.0062 -0.4220 0.0253 H 0 0 0 0 0 0 1.3504 3.1008 0.8081 H 0 0 0 0 0 0 3.3713 1.9204 0.0414 H 0 0 0 0 0 0 -0.5479 3.7482 -0.0052 H 0 0 0 0 0 0 -1.5920 5.7291 -0.6758 H 0 0 0 0 0 0 -3.2877 7.5015 -0.2374 H 0 0 0 0 0 0 -3.3196 3.3171 2.5189 H 0 0 0 0 0 0 -5.8190 7.1048 3.7290 H 0 0 0 0 0 0 -6.9113 6.3377 2.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00311441 > 41.6118 > 0.000120809 > 1 > ZINC00311441-427 $$$$ ZINC00313508 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.0910 -0.0555 0.0898 C 0 0 0 0 0 0 -0.0402 1.2508 -0.4299 C 0 0 0 0 0 0 1.1878 1.9376 -0.4915 C 0 0 0 0 0 0 2.3815 1.3312 -0.0377 C 0 0 0 0 0 0 2.3135 0.0217 0.4888 C 0 0 0 0 0 0 1.0879 -0.6694 0.5508 C 0 0 0 0 0 0 3.6688 2.0447 -0.0999 C 0 0 0 0 0 0 4.7270 1.9806 0.8525 C 0 0 0 0 0 0 5.7522 2.7495 0.5107 N 0 0 0 0 0 0 5.3777 3.3146 -0.6682 N 0 0 0 0 0 0 4.1212 2.8985 -1.0640 C 0 0 0 0 0 0 3.5953 3.3720 -2.2653 N 0 0 0 0 0 0 2.6938 3.0372 -2.5762 H 0 0 0 0 0 0 4.3064 4.2622 -3.0600 C 0 0 0 0 0 0 5.5431 4.7139 -2.7216 C 0 0 0 0 0 0 6.1431 4.2396 -1.4708 C 0 0 0 0 0 0 7.2548 4.5713 -1.0496 O 0 0 0 0 0 0 6.3256 5.6933 -3.5903 C 0 0 0 0 0 0 5.7428 5.8355 -5.0075 C 0 0 0 0 0 0 4.2132 5.9416 -4.9666 C 0 0 0 0 0 0 3.5893 4.6879 -4.3326 C 0 0 0 0 0 0 -1.0324 -0.5839 0.1390 H 0 0 0 0 0 0 -0.9454 1.7288 -0.7760 H 0 0 0 0 0 0 1.2014 2.9470 -0.8757 H 0 0 0 0 0 0 3.2088 -0.4688 0.8431 H 0 0 0 0 0 0 1.0531 -1.6718 0.9526 H 0 0 0 0 0 0 4.7787 1.4157 1.7722 H 0 0 0 0 0 0 7.3693 5.3806 -3.6511 H 0 0 0 0 0 0 6.3205 6.6603 -3.0860 H 0 0 0 0 0 0 6.0284 4.9714 -5.6094 H 0 0 0 0 0 0 6.1725 6.7085 -5.5005 H 0 0 0 0 0 0 3.8164 6.0870 -5.9720 H 0 0 0 0 0 0 3.9274 6.8240 -4.3921 H 0 0 0 0 0 0 3.6529 3.8620 -5.0427 H 0 0 0 0 0 0 2.5291 4.8554 -4.1374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00313508 > 37.5042 > 9.73528e-05 > 1 > ZINC00313508-428 $$$$ ZINC00313619 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -2.3831 10.0001 0.0262 C 0 0 0 0 0 0 -1.0077 9.7031 0.0290 C 0 0 0 0 0 0 -0.5760 8.3622 0.0405 C 0 0 0 0 0 0 -1.5116 7.3007 0.0493 C 0 0 0 0 0 0 -2.8905 7.6137 0.0463 C 0 0 0 0 0 0 -3.3246 8.9542 0.0348 C 0 0 0 0 0 0 -1.0685 5.8966 0.0614 C 0 0 0 0 0 0 -1.8761 4.7160 0.0712 C 0 0 0 0 0 0 -0.9740 3.6936 0.0801 C 0 0 0 0 0 0 -1.1097 2.3001 0.0920 N 0 0 0 0 0 0 -2.0180 1.8565 0.0955 H 0 0 0 0 0 0 0.0307 1.5133 0.0989 C 0 0 0 0 0 0 1.2720 1.9981 0.0951 C 0 0 0 0 0 0 1.4898 3.4396 0.0829 C 0 0 0 0 0 0 2.5870 4.0032 0.0784 O 0 0 0 0 0 0 0.2929 4.2568 0.0757 N 0 0 0 0 0 0 0.2298 5.6078 0.0642 N 0 0 0 0 0 0 2.3210 0.9226 0.1045 C 0 0 0 0 0 0 1.4834 -0.3860 0.1154 C 0 0 0 0 0 0 -0.0179 0.0120 0.1117 C 0 0 0 0 0 0 -2.7144 11.0285 0.0173 H 0 0 0 0 0 0 -0.2806 10.5022 0.0224 H 0 0 0 0 0 0 0.4842 8.1506 0.0426 H 0 0 0 0 0 0 -3.6301 6.8281 0.0528 H 0 0 0 0 0 0 -4.3810 9.1806 0.0326 H 0 0 0 0 0 0 -2.9514 4.6389 0.0716 H 0 0 0 0 0 0 2.9506 1.0160 0.9903 H 0 0 0 0 0 0 2.9510 1.0010 -0.7824 H 0 0 0 0 0 0 1.7193 -0.9835 0.9971 H 0 0 0 0 0 0 1.7198 -0.9984 -0.7558 H 0 0 0 0 0 0 -0.5324 -0.3517 1.0022 H 0 0 0 0 0 0 -0.5320 -0.3668 -0.7728 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00313619 > 39.1005 > 8.36206e-05 > 1 > ZINC00313619-429 $$$$ ZINC00317308 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1071 -0.0077 4.2310 C 0 0 0 0 0 0 -1.7074 1.0069 3.2498 N 0 0 0 0 0 0 -1.9441 2.3730 3.5323 C 0 0 0 0 0 0 -2.5238 2.9902 4.6038 C 0 0 0 0 0 0 -2.4830 4.3546 4.3247 N 0 0 0 0 0 0 -1.8863 4.5561 3.0792 C 0 0 0 0 0 0 -1.5522 3.3248 2.5923 C 0 0 0 0 0 0 -0.9142 2.9403 1.3345 C 0 0 0 0 0 0 -0.5619 3.8023 0.5265 O 0 0 0 0 0 0 -0.7574 1.5959 1.1520 N 0 0 0 0 0 0 -1.1414 0.6264 2.0571 C 0 0 0 0 0 0 -0.9818 -0.5714 1.8048 O 0 0 0 0 0 0 -0.1363 1.1234 -0.1018 C 0 0 0 0 0 0 -2.9822 5.3707 5.1684 C 0 0 0 0 0 0 -4.3377 5.3387 5.5571 C 0 0 0 0 0 0 -4.8589 6.3461 6.3926 C 0 0 0 0 0 0 -4.0242 7.3873 6.8434 C 0 0 0 0 0 0 -2.6686 7.4197 6.4621 C 0 0 0 0 0 0 -2.1431 6.4139 5.6286 C 0 0 0 0 0 0 -0.8211 6.4557 5.2901 O 0 0 0 0 0 0 -1.3431 -0.7806 4.3342 H 0 0 0 0 0 0 -2.2666 0.4062 5.2255 H 0 0 0 0 0 0 -3.0310 -0.4919 3.9128 H 0 0 0 0 0 0 -2.9526 2.6123 5.5215 H 0 0 0 0 0 0 -1.7653 5.5429 2.6515 H 0 0 0 0 0 0 -0.8321 0.4871 -0.6511 H 0 0 0 0 0 0 0.7541 0.5314 0.1157 H 0 0 0 0 0 0 0.1733 1.9153 -0.7851 H 0 0 0 0 0 0 -4.9815 4.5453 5.2066 H 0 0 0 0 0 0 -5.8989 6.3219 6.6855 H 0 0 0 0 0 0 -4.4214 8.1618 7.4838 H 0 0 0 0 0 0 -2.0279 8.2158 6.8130 H 0 0 0 0 0 0 -0.5685 5.6999 4.7787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00317308 > 23.8848 > 7.73076e-05 > 1 > ZINC00317308-430 $$$$ ZINC00330551 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.5604 -3.0097 0.0247 C 0 0 0 0 0 0 1.4398 -1.8581 0.0475 N 0 3 0 0 0 0 2.7629 -1.8226 0.3200 C 0 0 0 0 0 0 3.3480 -0.6165 0.2742 N 0 0 0 0 0 0 2.2864 0.2172 -0.0727 C 0 0 0 0 0 0 2.2579 1.5684 -0.2876 N 0 0 0 0 0 0 1.0564 2.1138 -0.6198 C 0 0 0 0 0 0 -0.1152 1.4307 -0.7453 N 0 0 0 0 0 0 -0.0794 0.0996 -0.5396 C 0 0 0 0 0 0 1.1485 -0.5291 -0.1976 C 0 0 0 0 0 0 -1.2442 -0.5490 -0.6790 N 0 0 0 0 0 0 3.4653 2.3818 -0.2322 C 0 0 0 0 0 0 4.1916 2.3270 -1.5630 C 0 0 0 0 0 0 5.2727 1.4388 -1.7436 C 0 0 0 0 0 0 5.9413 1.3795 -2.9818 C 0 0 0 0 0 0 5.5304 2.2071 -4.0443 C 0 0 0 0 0 0 4.4521 3.0954 -3.8679 C 0 0 0 0 0 0 3.7838 3.1560 -2.6296 C 0 0 0 0 0 0 0.1177 -3.1103 -0.9665 H 0 0 0 0 0 0 1.1151 -3.9171 0.2634 H 0 0 0 0 0 0 -0.2371 -2.8738 0.7555 H 0 0 0 0 0 0 3.3230 -2.7138 0.5632 H 0 0 0 0 0 0 1.0167 3.1782 -0.8135 H 0 0 0 0 0 0 -1.9587 -0.1125 -0.1007 H 0 0 0 0 0 0 -1.6402 -0.3644 -1.5981 H 0 0 0 0 0 0 3.2114 3.4151 0.0121 H 0 0 0 0 0 0 4.1132 2.0256 0.5710 H 0 0 0 0 0 0 5.5967 0.8038 -0.9316 H 0 0 0 0 0 0 6.7751 0.7054 -3.1163 H 0 0 0 0 0 0 6.0474 2.1671 -4.9928 H 0 0 0 0 0 0 4.1430 3.7354 -4.6822 H 0 0 0 0 0 0 2.9622 3.8459 -2.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 2 1 M END > ZINC00330551 > 44.4714 > 8.81756e-05 > 1 > ZINC00330551-431 $$$$ ZINC00331463 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5289 -1.0357 1.0701 C 0 0 0 0 0 0 2.2992 -0.2120 0.7104 C 0 0 0 0 0 0 2.3163 1.1791 0.9395 C 0 0 0 0 0 0 1.1967 1.9684 0.5935 C 0 0 0 0 0 0 0.0943 1.3746 0.0375 N 0 3 0 0 0 0 0.0458 0.0345 -0.1673 C 0 0 0 0 0 0 1.1357 -0.7994 0.1522 C 0 0 0 0 0 0 1.0566 -2.2571 -0.1849 C 0 0 0 0 0 0 1.8958 -2.7930 -0.8900 O 0 0 0 0 0 0 0.0254 -2.9248 0.3145 N 0 0 0 0 0 0 -1.0930 2.1691 -0.3718 C 0 0 0 0 0 0 -2.0598 2.4189 0.7772 C 0 0 0 0 0 0 -2.7487 1.3441 1.3858 C 0 0 0 0 0 0 -3.6388 1.5855 2.4496 C 0 0 0 0 0 0 -3.8539 2.8990 2.9058 C 0 0 0 0 0 0 -3.1860 3.9744 2.2920 C 0 0 0 0 0 0 -2.2959 3.7373 1.2277 C 0 0 0 0 0 0 1.2456 3.4709 0.8513 C 0 0 0 0 0 0 4.0130 -1.4150 0.1686 H 0 0 0 0 0 0 4.2662 -0.4484 1.6185 H 0 0 0 0 0 0 3.2610 -1.8894 1.6943 H 0 0 0 0 0 0 3.1986 1.6370 1.3725 H 0 0 0 0 0 0 -0.8551 -0.3521 -0.6211 H 0 0 0 0 0 0 -0.6092 -2.5224 0.9816 H 0 0 0 0 0 0 -0.0154 -3.9113 0.0972 H 0 0 0 0 0 0 -0.7500 3.1003 -0.8208 H 0 0 0 0 0 0 -1.6087 1.6333 -1.1698 H 0 0 0 0 0 0 -2.6220 0.3258 1.0482 H 0 0 0 0 0 0 -4.1689 0.7659 2.9158 H 0 0 0 0 0 0 -4.5421 3.0840 3.7196 H 0 0 0 0 0 0 -3.3661 4.9839 2.6367 H 0 0 0 0 0 0 -1.8067 4.5842 0.7659 H 0 0 0 0 0 0 0.4564 3.7799 1.5367 H 0 0 0 0 0 0 2.1915 3.7570 1.3136 H 0 0 0 0 0 0 1.1611 4.0430 -0.0733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M CHG 1 5 1 M END > ZINC00331463 > 12.6322 > 4.91514e-05 > 1 > ZINC00331463-432 $$$$ ZINC00331555 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2505 4.1255 -2.4120 C 0 0 0 0 0 0 -2.9434 3.0776 -1.3994 C 0 0 0 0 0 0 -3.7071 2.3217 -0.5558 C 0 0 0 0 0 0 -2.8004 1.5060 0.1762 C 0 0 0 0 0 0 -1.5471 1.8234 -0.2676 C 0 0 0 0 0 0 -1.6273 2.7729 -1.2401 O 0 0 0 0 0 0 -0.2508 1.3394 0.0908 C 0 0 0 0 0 0 0.9629 1.9372 0.1964 C 0 0 0 0 0 0 2.1425 1.1017 0.4441 C 0 0 0 0 0 0 2.1095 -0.1128 0.6419 O 0 0 0 0 0 0 3.3291 1.7123 0.4169 N 0 0 0 0 0 0 3.5602 3.0136 0.2187 C 0 0 0 0 0 0 4.7245 3.4082 0.1940 O 0 0 0 0 0 0 2.4828 3.8277 0.0590 N 0 0 0 0 0 0 1.1874 3.3959 0.1037 C 0 0 0 0 0 0 0.2637 4.2140 0.0770 O 0 0 0 0 0 0 2.7373 5.2866 0.0429 C 0 0 0 0 0 0 2.7954 5.8974 1.4134 C 0 0 0 0 0 0 2.9800 7.1789 1.8518 C 0 0 0 0 0 0 2.9365 7.1308 3.2727 C 0 0 0 0 0 0 2.7283 5.8214 3.5995 C 0 0 0 0 0 0 2.6408 5.0559 2.4785 O 0 0 0 0 0 0 -2.6592 5.0225 -2.2263 H 0 0 0 0 0 0 -3.0210 3.7703 -3.4164 H 0 0 0 0 0 0 -4.3041 4.4026 -2.3810 H 0 0 0 0 0 0 -4.7835 2.3554 -0.4716 H 0 0 0 0 0 0 -3.0368 0.7804 0.9406 H 0 0 0 0 0 0 -0.2633 0.2645 0.2030 H 0 0 0 0 0 0 4.1401 1.1325 0.5603 H 0 0 0 0 0 0 3.6658 5.5136 -0.4839 H 0 0 0 0 0 0 1.9832 5.8096 -0.5476 H 0 0 0 0 0 0 3.1276 8.0462 1.2247 H 0 0 0 0 0 0 3.0431 7.9505 3.9683 H 0 0 0 0 0 0 2.6225 5.2882 4.5333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC00331555 > -55.9157 > 8.45099e-05 > 1 > ZINC00331555-433 $$$$ ZINC00332664 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -11.1738 -4.7545 -0.7742 C 0 0 0 0 0 0 -10.1619 -3.6289 -0.7055 C 0 0 0 0 0 0 -10.5824 -2.2907 -0.8439 C 0 0 0 0 0 0 -9.6415 -1.2446 -0.7827 C 0 0 0 0 0 0 -8.2690 -1.5031 -0.5853 C 0 0 0 0 0 0 -7.8661 -2.8621 -0.4505 C 0 0 0 0 0 0 -8.7964 -3.9159 -0.5096 C 0 0 0 0 0 0 -6.1245 -2.9360 -0.2166 S 0 0 0 0 0 0 -6.0696 -1.1632 -0.3170 C 0 0 0 0 0 0 -7.2523 -0.5587 -0.5080 N 0 0 0 0 0 0 -4.7979 -0.4405 -0.1908 C 0 0 0 0 0 0 -4.7930 0.9719 -0.1634 C 0 0 0 0 0 0 -3.5861 1.6870 -0.0425 C 0 0 0 0 0 0 -2.3551 1.0064 0.0588 C 0 0 0 0 0 0 -2.3535 -0.4083 0.0223 C 0 0 0 0 0 0 -3.5625 -1.1213 -0.0986 C 0 0 0 0 0 0 -1.1806 1.8016 0.1661 N 0 0 0 0 0 0 0.0730 1.4403 0.4874 C 0 0 0 0 0 0 0.4491 0.3059 0.7697 O 0 0 0 0 0 0 -11.2702 -5.1129 -1.7994 H 0 0 0 0 0 0 -10.8711 -5.5916 -0.1444 H 0 0 0 0 0 0 -12.1548 -4.4197 -0.4350 H 0 0 0 0 0 0 -11.6274 -2.0607 -0.9978 H 0 0 0 0 0 0 -9.9628 -0.2205 -0.8879 H 0 0 0 0 0 0 -8.4531 -4.9344 -0.4046 H 0 0 0 0 0 0 -5.7240 1.5157 -0.2351 H 0 0 0 0 0 0 -3.6219 2.7663 -0.0240 H 0 0 0 0 0 0 -1.4370 -0.9757 0.0790 H 0 0 0 0 0 0 -3.5172 -2.1993 -0.1228 H 0 0 0 0 0 0 -1.3078 2.7881 0.0095 H 0 0 0 0 0 0 0.7347 2.3201 0.4741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M END > ZINC00332664 > -1.25473 > 0.000133776 > 1 > ZINC00332664-434 $$$$ ZINC00333111 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.6282 -2.8631 -1.1178 C 0 0 0 0 0 0 1.5059 -1.8982 -0.4813 N 0 0 0 0 0 0 1.2951 -0.5274 -0.4023 C 0 0 0 0 0 0 0.2785 0.3368 -0.8326 C 0 0 0 0 0 0 0.4373 1.7041 -0.5591 C 0 0 0 0 0 0 1.5083 2.2054 0.0880 N 0 0 0 0 0 0 2.4976 1.3795 0.5075 C 0 0 0 0 0 0 2.4298 -0.0191 0.2796 C 0 0 0 0 0 0 3.3006 -1.0403 0.6084 N 0 0 0 0 0 0 2.6904 -2.1314 0.1411 C 0 0 0 0 0 0 3.2940 -3.4504 0.3004 C 0 0 0 0 0 0 4.6129 -3.6719 -0.1465 C 0 0 0 0 0 0 5.2017 -4.9426 -0.0078 C 0 0 0 0 0 0 4.4718 -5.9882 0.5849 C 0 0 0 0 0 0 3.1582 -5.7843 1.0511 C 0 0 0 0 0 0 2.5723 -4.5028 0.9053 C 0 0 0 0 0 0 2.5308 -6.8716 1.6241 O 0 0 0 0 0 0 1.2289 -6.6836 2.1593 C 0 0 0 0 0 0 5.0264 -7.2225 0.7238 O 0 0 0 0 0 0 -0.0371 -3.3005 -0.3739 H 0 0 0 0 0 0 0.0295 -2.3729 -1.8854 H 0 0 0 0 0 0 1.2143 -3.6519 -1.5902 H 0 0 0 0 0 0 -0.5946 -0.0247 -1.3540 H 0 0 0 0 0 0 -0.3145 2.4157 -0.8671 H 0 0 0 0 0 0 3.3358 1.8271 1.0207 H 0 0 0 0 0 0 5.1713 -2.8621 -0.5944 H 0 0 0 0 0 0 6.2112 -5.1149 -0.3516 H 0 0 0 0 0 0 1.5734 -4.2998 1.2570 H 0 0 0 0 0 0 0.8803 -7.6194 2.5962 H 0 0 0 0 0 0 1.2269 -5.9308 2.9490 H 0 0 0 0 0 0 0.5168 -6.3969 1.3843 H 0 0 0 0 0 0 4.4004 -7.7865 1.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00333111 > -11.176 > 4.80451e-05 > 1 > ZINC00333111-435 $$$$ ZINC00333111 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.5433 -2.7715 -1.0058 C 0 0 0 0 0 0 1.5385 -1.8615 -0.4199 N 0 0 0 0 0 0 1.3045 -0.4873 -0.3893 C 0 0 0 0 0 0 0.2473 0.3194 -0.8011 C 0 0 0 0 0 0 0.4144 1.7050 -0.5846 C 0 0 0 0 0 0 1.5125 2.2517 -0.0175 N 0 0 0 0 0 0 2.5150 1.4396 0.3683 C 0 0 0 0 0 0 2.4507 0.0630 0.2002 C 0 0 0 0 0 0 2.7315 -2.1449 0.1172 C 0 0 0 0 0 0 3.3376 -3.4759 0.2822 C 0 0 0 0 0 0 4.6627 -3.7114 -0.1461 C 0 0 0 0 0 0 5.2540 -4.9766 0.0216 C 0 0 0 0 0 0 4.5234 -6.0157 0.6209 C 0 0 0 0 0 0 3.2014 -5.8110 1.0571 C 0 0 0 0 0 0 2.6161 -4.5323 0.8849 C 0 0 0 0 0 0 2.5685 -6.8925 1.6323 O 0 0 0 0 0 0 1.2220 -6.7397 2.0577 C 0 0 0 0 0 0 5.0902 -7.2394 0.7870 O 0 0 0 0 0 0 -0.2346 -2.9798 -0.2700 H 0 0 0 0 0 0 0.0970 -2.3167 -1.8912 H 0 0 0 0 0 0 1.0197 -3.7057 -1.3063 H 0 0 0 0 0 0 -0.6519 -0.0704 -1.2582 H 0 0 0 0 0 0 -0.3625 2.3976 -0.8772 H 0 0 0 0 0 0 3.3743 1.9168 0.8171 H 0 0 0 0 0 0 5.2381 -2.9305 -0.6217 H 0 0 0 0 0 0 6.2666 -5.1585 -0.3114 H 0 0 0 0 0 0 1.6069 -4.3419 1.2159 H 0 0 0 0 0 0 0.8659 -7.6839 2.4701 H 0 0 0 0 0 0 1.1341 -5.9854 2.8407 H 0 0 0 0 0 0 0.5675 -6.4769 1.2256 H 0 0 0 0 0 0 4.4717 -7.8318 1.1950 H 0 0 0 0 0 0 3.3092 -1.0009 0.4948 N 0 3 0 0 0 0 4.2197 -0.9561 0.9363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 32 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00333111 > 1.93008 > 0.000104146 > 1 > ZINC00333111-436 $$$$ ZINC00335458 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.6432 0.1740 -1.1511 C 0 0 0 0 0 0 7.3319 0.8636 -0.8368 C 0 0 0 0 0 0 7.2497 2.2703 -0.8557 C 0 0 0 0 0 0 6.0308 2.9109 -0.5592 C 0 0 0 0 0 0 4.8785 2.1559 -0.2477 C 0 0 0 0 0 0 4.9728 0.7434 -0.2140 C 0 0 0 0 0 0 6.1915 0.1025 -0.5111 C 0 0 0 0 0 0 3.5905 2.8604 0.0773 C 0 0 0 0 0 0 3.6018 4.0019 0.5367 O 0 0 0 0 0 0 2.4836 2.1800 -0.2619 N 0 0 0 0 0 0 1.1028 2.5039 -0.1044 C 0 0 0 0 0 0 0.6711 3.5003 0.8072 C 0 0 0 0 0 0 -0.6959 3.7864 0.9701 C 0 0 0 0 0 0 -1.6562 3.0715 0.2367 C 0 0 0 0 0 0 -1.2458 2.0724 -0.6639 C 0 0 0 0 0 0 0.1267 1.7814 -0.8563 C 0 0 0 0 0 0 0.5087 0.6897 -1.8259 C 0 0 0 0 0 0 1.4790 -0.0403 -1.6449 O 0 0 0 0 0 0 -0.2198 0.6027 -2.9325 N 0 0 0 0 0 0 9.2242 0.0386 -0.2386 H 0 0 0 0 0 0 8.4710 -0.8053 -1.5983 H 0 0 0 0 0 0 9.2350 0.7639 -1.8516 H 0 0 0 0 0 0 8.1197 2.8654 -1.0933 H 0 0 0 0 0 0 5.9780 3.9909 -0.5706 H 0 0 0 0 0 0 4.1171 0.1361 0.0456 H 0 0 0 0 0 0 6.2467 -0.9764 -0.4825 H 0 0 0 0 0 0 2.6585 1.3020 -0.7364 H 0 0 0 0 0 0 1.3739 4.0571 1.4087 H 0 0 0 0 0 0 -1.0046 4.5493 1.6701 H 0 0 0 0 0 0 -2.7072 3.2826 0.3742 H 0 0 0 0 0 0 -2.0032 1.5167 -1.1968 H 0 0 0 0 0 0 -0.9651 1.2595 -3.0931 H 0 0 0 0 0 0 0.0313 -0.0963 -3.6125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00335458 > -3.23937 > 6.64682e-05 > 1 > ZINC00335458-437 $$$$ ZINC00336616 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.1138 -2.2405 3.3942 C 0 0 0 0 0 0 -0.1770 -2.0656 2.5902 C 0 0 0 0 0 0 0.0699 -1.1950 1.5007 O 0 0 0 0 0 0 -0.9356 -0.8819 0.6708 C 0 0 0 0 0 0 -2.0937 -1.2939 0.7582 O 0 0 0 0 0 0 -0.5234 0.0926 -0.4278 C 0 0 0 0 0 0 -0.4202 1.4849 -0.0307 N 0 0 0 0 0 0 -1.3677 2.3080 0.5442 C 0 0 0 0 0 0 -0.8042 3.5391 0.6943 C 0 0 0 0 0 0 0.5134 3.3956 0.1654 C 0 0 0 0 0 0 0.7229 2.1591 -0.2752 N 0 0 0 0 0 0 1.5753 4.4107 0.0657 C 0 0 0 0 0 0 1.3411 5.7323 0.5098 C 0 0 0 0 0 0 2.3504 6.7115 0.4201 C 0 0 0 0 0 0 3.6087 6.3799 -0.1156 C 0 0 0 0 0 0 3.8557 5.0682 -0.5611 C 0 0 0 0 0 0 2.8450 4.0909 -0.4705 C 0 0 0 0 0 0 -2.6352 1.8467 0.8625 N 0 0 0 0 0 0 0.9554 -2.9056 4.2430 H 0 0 0 0 0 0 1.9050 -2.6668 2.7771 H 0 0 0 0 0 0 1.4670 -1.2836 3.7795 H 0 0 0 0 0 0 -0.9622 -1.6517 3.2248 H 0 0 0 0 0 0 -0.5265 -3.0311 2.2216 H 0 0 0 0 0 0 -1.2478 0.0302 -1.2391 H 0 0 0 0 0 0 0.4358 -0.2268 -0.8349 H 0 0 0 0 0 0 -1.2639 4.4184 1.1153 H 0 0 0 0 0 0 0.3829 6.0071 0.9233 H 0 0 0 0 0 0 2.1584 7.7180 0.7627 H 0 0 0 0 0 0 4.3833 7.1299 -0.1850 H 0 0 0 0 0 0 4.8200 4.8086 -0.9732 H 0 0 0 0 0 0 3.0488 3.0875 -0.8162 H 0 0 0 0 0 0 -2.9058 0.8767 0.7456 H 0 0 0 0 0 0 -3.3459 2.4205 1.2902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00336616 > -12.6752 > 8.26832e-05 > 1 > ZINC00336616-438 $$$$ ZINC00337278 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.2823 3.1358 -0.9198 C 0 0 0 0 0 0 1.8807 2.5681 -0.9009 C 0 0 0 0 0 0 1.3998 1.7614 0.0597 C 0 0 0 0 0 0 -0.0144 1.2178 0.0598 C 0 0 2 0 0 0 0.0714 0.1316 0.0099 H 0 0 0 0 0 0 -0.7422 1.6590 -1.2084 C 0 0 0 0 0 0 -2.0870 1.1283 -1.4875 C 0 0 0 0 0 0 -2.7038 0.3166 -0.8000 O 0 0 0 0 0 0 -2.6751 1.5864 -2.6658 N 0 0 0 0 0 0 -3.6012 1.2494 -2.8757 H 0 0 0 0 0 0 -2.0893 2.4579 -3.5687 C 0 0 0 0 0 0 -2.6660 2.8223 -4.5852 O 0 0 0 0 0 0 -0.8069 2.8915 -3.2705 N 0 0 0 0 0 0 -0.3705 3.5175 -3.9307 H 0 0 0 0 0 0 -0.1601 2.4882 -2.1224 C 0 0 0 0 0 0 1.1194 2.9705 -1.9709 O 0 0 0 0 0 0 -0.7401 1.5865 1.3482 C 0 0 0 0 0 0 -0.9091 2.9424 1.7059 C 0 0 0 0 0 0 -1.5793 3.2846 2.8963 C 0 0 0 0 0 0 -2.0860 2.2735 3.7349 C 0 0 0 0 0 0 -1.9230 0.9203 3.3816 C 0 0 0 0 0 0 -1.2517 0.5773 2.1920 C 0 0 0 0 0 0 4.0167 2.3326 -0.9844 H 0 0 0 0 0 0 3.4230 3.7974 -1.7751 H 0 0 0 0 0 0 3.4732 3.7072 -0.0111 H 0 0 0 0 0 0 2.0275 1.4727 0.8907 H 0 0 0 0 0 0 -0.5256 3.7254 1.0675 H 0 0 0 0 0 0 -1.7070 4.3231 3.1650 H 0 0 0 0 0 0 -2.6034 2.5353 4.6464 H 0 0 0 0 0 0 -2.3180 0.1437 4.0203 H 0 0 0 0 0 0 -1.1434 -0.4642 1.9255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00337278 > 4_S_6_17_3_5 > -23.1672 > 0.000153935 > 1 > 4_S_6_17_3_5 > 4_S_6_17_3_5 > ZINC00337278-439 $$$$ ZINC00338037 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.1978 2.3442 4.7054 C 0 0 0 0 0 0 -2.4097 2.0504 3.5614 O 0 0 0 0 0 0 -3.0339 1.7445 2.3675 C 0 0 0 0 0 0 -4.4471 1.6714 2.2509 C 0 0 0 0 0 0 -5.0555 1.3411 1.0263 C 0 0 0 0 0 0 -4.2608 1.0887 -0.1022 C 0 0 0 0 0 0 -2.8591 1.1699 -0.0202 C 0 0 0 0 0 0 -2.2333 1.4815 1.2187 C 0 0 0 0 0 0 -0.7377 1.5120 1.2576 C 0 0 0 0 0 0 -0.0413 1.8784 2.2044 O 0 0 0 0 0 0 -0.0454 1.0233 -0.0060 C 0 0 0 0 0 0 -0.8385 1.4717 -1.2348 C 0 0 2 0 0 0 -0.9344 2.5600 -1.2383 H 0 0 0 0 0 0 -2.1478 0.9176 -1.1727 O 0 0 0 0 0 0 -0.1238 1.0734 -2.5156 C 0 0 0 0 0 0 -0.4337 -0.1419 -3.1637 C 0 0 0 0 0 0 0.2491 -0.5142 -4.3383 C 0 0 0 0 0 0 1.2494 0.3238 -4.8675 C 0 0 0 0 0 0 1.5680 1.5334 -4.2207 C 0 0 0 0 0 0 0.8849 1.9058 -3.0462 C 0 0 0 0 0 0 -6.4146 1.2648 0.9221 O 0 0 0 0 0 0 -3.8383 3.2111 4.5380 H 0 0 0 0 0 0 -3.8084 1.4897 4.9999 H 0 0 0 0 0 0 -2.5390 2.5798 5.5412 H 0 0 0 0 0 0 -5.0848 1.8602 3.0995 H 0 0 0 0 0 0 -4.7286 0.8392 -1.0437 H 0 0 0 0 0 0 0.0367 -0.0626 0.0263 H 0 0 0 0 0 0 0.9658 1.4287 -0.0346 H 0 0 0 0 0 0 -1.1986 -0.7912 -2.7621 H 0 0 0 0 0 0 0.0048 -1.4434 -4.8326 H 0 0 0 0 0 0 1.7729 0.0380 -5.7686 H 0 0 0 0 0 0 2.3373 2.1754 -4.6252 H 0 0 0 0 0 0 1.1374 2.8338 -2.5539 H 0 0 0 0 0 0 -6.8792 1.4465 1.7242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00338037 > 12_S_14_15_11_13 > 25.4285 > 0.000149432 > 1 > 12_S_14_15_11_13 > 12_S_14_15_11_13 > ZINC00338037-440 $$$$ ZINC00338038 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.4350 -1.3071 1.1086 C 0 0 0 0 0 0 -7.1185 -0.7820 1.1935 O 0 0 0 0 0 0 -6.6410 0.0209 0.1756 C 0 0 0 0 0 0 -7.4398 0.3779 -0.9428 C 0 0 0 0 0 0 -6.9331 1.2110 -1.9567 C 0 0 0 0 0 0 -5.6176 1.6915 -1.8729 C 0 0 0 0 0 0 -4.7980 1.3409 -0.7848 C 0 0 0 0 0 0 -5.3080 0.5171 0.2566 C 0 0 0 0 0 0 -4.4058 0.2116 1.4107 C 0 0 0 0 0 0 -4.6389 -0.5749 2.3288 O 0 0 0 0 0 0 -3.0895 0.9745 1.4254 C 0 0 0 0 0 0 -2.5639 1.1234 -0.0034 C 0 0 1 0 0 0 -2.4387 0.1379 -0.4579 H 0 0 0 0 0 0 -3.5157 1.8443 -0.7778 O 0 0 0 0 0 0 -1.2056 1.8050 -0.0124 C 0 0 0 0 0 0 -0.0344 1.0417 0.1813 C 0 0 0 0 0 0 1.2273 1.6683 0.1969 C 0 0 0 0 0 0 1.3236 3.0626 0.0241 C 0 0 0 0 0 0 0.1577 3.8301 -0.1620 C 0 0 0 0 0 0 -1.1038 3.2035 -0.1772 C 0 0 0 0 0 0 -7.7083 1.5572 -3.0259 O 0 0 0 0 0 0 -8.6281 -1.9281 1.9833 H 0 0 0 0 0 0 -9.1821 -0.5125 1.0991 H 0 0 0 0 0 0 -8.5587 -1.9360 0.2260 H 0 0 0 0 0 0 -8.4541 0.0246 -1.0362 H 0 0 0 0 0 0 -5.2273 2.3280 -2.6540 H 0 0 0 0 0 0 -2.3732 0.4319 2.0418 H 0 0 0 0 0 0 -3.2450 1.9504 1.8841 H 0 0 0 0 0 0 -0.1002 -0.0280 0.3180 H 0 0 0 0 0 0 2.1215 1.0795 0.3422 H 0 0 0 0 0 0 2.2912 3.5436 0.0355 H 0 0 0 0 0 0 0.2300 4.9002 -0.2930 H 0 0 0 0 0 0 -1.9944 3.7992 -0.3183 H 0 0 0 0 0 0 -8.5809 1.1958 -3.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00338038 > 12_R_14_15_11_13 > 25.4284 > 9.09094e-05 > 1 > 12_R_14_15_11_13 > 12_R_14_15_11_13 > ZINC00338038-441 $$$$ ZINC00338283 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0004 0.9221 0.0428 C 0 0 0 0 0 0 -0.5617 1.4893 1.2174 O 0 0 0 0 0 0 -0.6924 2.8601 1.2780 C 0 0 0 0 0 0 -0.3065 3.7461 0.2434 C 0 0 0 0 0 0 -0.4660 5.1386 0.3864 C 0 0 0 0 0 0 -1.0237 5.6713 1.5798 C 0 0 0 0 0 0 -1.4346 4.7836 2.6084 C 0 0 0 0 0 0 -1.2515 3.3963 2.4529 C 0 0 0 0 0 0 -1.9997 5.2268 3.7841 O 0 0 0 0 0 0 -2.6499 6.4930 3.7236 C 0 0 2 0 0 0 -3.5022 6.3991 3.0466 H 0 0 0 0 0 0 -1.6733 7.5438 3.1850 C 0 0 0 0 0 0 -1.1856 7.1350 1.8027 C 0 0 0 0 0 0 -0.9284 8.0003 0.9620 O 0 0 0 0 0 0 -3.1933 6.9058 5.0817 C 0 0 0 0 0 0 -2.5835 6.4483 6.2701 C 0 0 0 0 0 0 -3.0794 6.8517 7.5254 C 0 0 0 0 0 0 -4.1854 7.7214 7.5979 C 0 0 0 0 0 0 -4.7918 8.1866 6.4164 C 0 0 0 0 0 0 -4.2964 7.7822 5.1615 C 0 0 0 0 0 0 -4.6749 8.1203 8.8054 O 0 0 0 0 0 0 -0.0604 5.9321 -0.6528 O 0 0 0 0 0 0 0.0378 -0.1620 0.1491 H 0 0 0 0 0 0 1.0205 1.2724 -0.1205 H 0 0 0 0 0 0 -0.6044 1.1460 -0.8370 H 0 0 0 0 0 0 0.1237 3.3815 -0.6769 H 0 0 0 0 0 0 -1.5546 2.7281 3.2458 H 0 0 0 0 0 0 -2.1569 8.5181 3.1180 H 0 0 0 0 0 0 -0.8158 7.6477 3.8492 H 0 0 0 0 0 0 -1.7335 5.7829 6.2220 H 0 0 0 0 0 0 -2.6024 6.4878 8.4234 H 0 0 0 0 0 0 -5.6387 8.8551 6.4739 H 0 0 0 0 0 0 -4.7688 8.1476 4.2615 H 0 0 0 0 0 0 -4.2191 7.7479 9.5441 H 0 0 0 0 0 0 -0.2065 6.8587 -0.4851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00338283 > 10_R_9_15_12_11 > 19.3189 > 6.19049e-05 > 1 > 10_R_9_15_12_11 > 10_R_9_15_12_11 > ZINC00338283-442 $$$$ ZINC00338284 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6073 6.1942 -0.9232 C 0 0 0 0 0 0 2.3970 5.4633 -0.7879 O 0 0 0 0 0 0 2.4757 4.1432 -0.3992 C 0 0 0 0 0 0 3.6862 3.4610 -0.1277 C 0 0 0 0 0 0 3.6812 2.1105 0.2734 C 0 0 0 0 0 0 2.4503 1.4133 0.4071 C 0 0 0 0 0 0 1.2369 2.0876 0.1112 C 0 0 0 0 0 0 1.2622 3.4422 -0.2721 C 0 0 0 0 0 0 0.0084 1.4707 0.2009 O 0 0 0 0 0 0 0.0121 0.0530 0.0601 C 0 0 1 0 0 0 0.3456 -0.1814 -0.9535 H 0 0 0 0 0 0 0.9794 -0.5592 1.0787 C 0 0 0 0 0 0 2.3793 -0.0040 0.8598 C 0 0 0 0 0 0 3.3630 -0.7142 1.0825 O 0 0 0 0 0 0 -1.3832 -0.5269 0.2235 C 0 0 0 0 0 0 -2.3472 0.1306 1.0184 C 0 0 0 0 0 0 -3.6321 -0.4233 1.1826 C 0 0 0 0 0 0 -3.9570 -1.6429 0.5567 C 0 0 0 0 0 0 -2.9974 -2.3063 -0.2301 C 0 0 0 0 0 0 -1.7132 -1.7517 -0.3949 C 0 0 0 0 0 0 -5.1957 -2.1905 0.7077 O 0 0 0 0 0 0 4.8905 1.5213 0.5279 O 0 0 0 0 0 0 3.3791 7.2142 -1.2321 H 0 0 0 0 0 0 4.1476 6.2497 0.0229 H 0 0 0 0 0 0 4.2546 5.7566 -1.6845 H 0 0 0 0 0 0 4.6414 3.9558 -0.2146 H 0 0 0 0 0 0 0.3334 3.9522 -0.4829 H 0 0 0 0 0 0 0.6610 -0.3322 2.0957 H 0 0 0 0 0 0 1.0070 -1.6439 0.9774 H 0 0 0 0 0 0 -2.1042 1.0652 1.5032 H 0 0 0 0 0 0 -4.3574 0.0965 1.7909 H 0 0 0 0 0 0 -3.2478 -3.2426 -0.7077 H 0 0 0 0 0 0 -0.9843 -2.2711 -0.9994 H 0 0 0 0 0 0 -5.7806 -1.6714 1.2373 H 0 0 0 0 0 0 4.8060 0.6080 0.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00338284 > 10_S_9_15_12_11 > 19.3189 > 0.000118732 > 1 > 10_S_9_15_12_11 > 10_S_9_15_12_11 > ZINC00338284-443 $$$$ ZINC00338686 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.0187 1.5206 1.0494 C 0 0 0 0 0 0 1.2364 2.2518 0.7956 C 0 0 0 0 0 0 1.4981 3.0751 -0.2314 C 0 0 0 0 0 0 0.5740 3.5077 -1.2891 C 0 0 0 0 0 0 1.0518 3.8938 -2.3580 O 0 0 0 0 0 0 -0.8915 3.6071 -1.1034 C 0 0 0 0 0 0 -1.6761 2.9075 -0.2351 C 0 0 0 0 0 0 -1.2146 1.7999 0.6003 C 0 0 0 0 0 0 -3.1302 3.2081 -0.1267 C 0 0 0 0 0 0 -4.0822 2.1667 -0.1622 C 0 0 0 0 0 0 -5.4439 2.4814 -0.0182 C 0 0 0 0 0 0 -5.8118 3.8258 0.1703 C 0 0 0 0 0 0 -7.1763 4.1719 0.3163 C 0 0 0 0 0 0 -7.4849 5.5266 0.5026 C 0 0 0 0 0 0 -6.5033 6.4927 0.5438 C 0 0 0 0 0 0 -5.1469 6.1703 0.4016 C 0 0 0 0 0 0 -4.7851 4.8182 0.2097 C 0 0 0 0 0 0 -3.4849 4.4952 0.0754 N 0 0 0 0 0 0 -7.0713 7.7104 0.7339 O 0 0 0 0 0 0 -8.4550 7.4805 0.8095 C 0 0 0 0 0 0 -8.7003 6.1044 0.6651 O 0 0 0 0 0 0 -1.4146 4.4838 -1.9767 O 0 0 0 0 0 0 0.1163 0.6342 1.6612 H 0 0 0 0 0 0 2.0484 2.0810 1.4878 H 0 0 0 0 0 0 2.4889 3.5002 -0.2933 H 0 0 0 0 0 0 -1.9671 1.0972 0.9242 H 0 0 0 0 0 0 -3.7818 1.1433 -0.3315 H 0 0 0 0 0 0 -6.1913 1.7029 -0.0575 H 0 0 0 0 0 0 -7.9606 3.4315 0.2870 H 0 0 0 0 0 0 -4.3877 6.9342 0.4335 H 0 0 0 0 0 0 -8.8299 7.8204 1.7756 H 0 0 0 0 0 0 -8.9604 8.0281 0.0131 H 0 0 0 0 0 0 -0.6829 4.7449 -2.5252 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC00338686 > 11.8469 > 0.000147817 > 1 > ZINC00338686-444 $$$$ ZINC00338763 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.0865 -2.0684 -3.3187 C 0 0 0 0 0 0 3.7822 -2.5636 -2.7437 C 0 0 0 0 0 0 3.6740 -3.5949 -2.0163 N 0 0 0 0 0 0 2.3247 -3.8801 -1.5504 C 0 0 2 0 0 0 1.3110 -2.8789 -2.2074 C 0 0 2 0 0 0 0.6846 -3.3876 -2.9435 H 0 0 0 0 0 0 2.2989 -1.6662 -3.0876 S 0 0 0 0 0 0 0.4834 -2.1831 -1.2319 N 0 0 0 0 0 0 -0.7818 -1.7214 -1.4996 C 0 0 0 0 0 0 -1.3570 -1.7551 -2.5845 O 0 0 0 0 0 0 -1.2954 -1.2269 -0.3733 O 0 0 0 0 0 0 -2.6066 -0.6885 -0.3963 C 0 0 0 0 0 0 2.3007 -3.8425 -0.0082 C 0 0 0 0 0 0 3.0792 -2.9062 0.7159 C 0 0 0 0 0 0 3.0210 -2.8547 2.1222 C 0 0 0 0 0 0 2.1800 -3.7367 2.8252 C 0 0 0 0 0 0 1.3976 -4.6695 2.1202 C 0 0 0 0 0 0 1.4573 -4.7206 0.7140 C 0 0 0 0 0 0 2.0087 -5.1652 -2.0176 O 0 0 0 0 0 0 5.2333 -1.0175 -3.0700 H 0 0 0 0 0 0 5.9253 -2.6393 -2.9194 H 0 0 0 0 0 0 5.0811 -2.1727 -4.4036 H 0 0 0 0 0 0 0.7891 -2.1571 -0.2706 H 0 0 0 0 0 0 -2.6702 0.1473 -1.0943 H 0 0 0 0 0 0 -3.3317 -1.4465 -0.6956 H 0 0 0 0 0 0 -2.8789 -0.3276 0.5951 H 0 0 0 0 0 0 3.7297 -2.2187 0.1951 H 0 0 0 0 0 0 3.6240 -2.1387 2.6621 H 0 0 0 0 0 0 2.1357 -3.6987 3.9042 H 0 0 0 0 0 0 0.7495 -5.3471 2.6575 H 0 0 0 0 0 0 0.8413 -5.4366 0.1881 H 0 0 0 0 0 0 2.8232 -5.6436 -2.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00338763 > 4_R_19_3_5_13 > 5_S_7_8_4_6 > -40.8562 > 8.10098e-05 > 1 > 4_R_19_3_5_13 > 5_S_7_8_4_6 > 4_R_19_3_5_13 > 5_S_7_8_4_6 > ZINC00338763-445 $$$$ ZINC00339403 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.2412 -5.0035 0.0419 C 0 0 0 0 0 0 -2.0558 -4.1817 -0.0699 N 0 0 0 0 0 0 -2.0554 -2.7910 -0.0740 C 0 0 0 0 0 0 -0.9039 -2.0653 -0.1415 C 0 0 0 0 0 0 0.4045 -2.7424 -0.2392 C 0 0 0 0 0 0 1.4821 -2.1406 -0.2832 O 0 0 0 0 0 0 0.3462 -4.1512 -0.2676 N 0 0 0 0 0 0 -0.8417 -4.8964 -0.1849 C 0 0 0 0 0 0 -0.8222 -6.1306 -0.2071 O 0 0 0 0 0 0 1.5780 -4.9099 -0.3679 C 0 0 0 0 0 0 -1.0004 -0.6655 -0.1757 N 0 0 0 0 0 0 -0.4831 0.0213 0.7616 C 0 0 0 0 0 0 -0.5129 1.4977 0.8395 C 0 0 0 0 0 0 -1.1161 2.2755 -0.1758 C 0 0 0 0 0 0 -1.1374 3.6814 -0.0846 C 0 0 0 0 0 0 -0.5546 4.3239 1.0239 C 0 0 0 0 0 0 0.0500 3.5593 2.0394 C 0 0 0 0 0 0 0.0705 2.1534 1.9464 C 0 0 0 0 0 0 -3.2698 -2.1223 -0.0247 N 0 0 0 0 0 0 -3.3897 -5.4861 -0.9254 H 0 0 0 0 0 0 -3.0709 -5.7353 0.8343 H 0 0 0 0 0 0 -4.0985 -4.3901 0.3094 H 0 0 0 0 0 0 2.4296 -4.2614 -0.5714 H 0 0 0 0 0 0 1.7098 -5.4289 0.5827 H 0 0 0 0 0 0 1.4642 -5.6164 -1.1922 H 0 0 0 0 0 0 0.0268 -0.4807 1.5900 H 0 0 0 0 0 0 -1.5631 1.7936 -1.0339 H 0 0 0 0 0 0 -1.5994 4.2659 -0.8672 H 0 0 0 0 0 0 -0.5694 5.4023 1.0937 H 0 0 0 0 0 0 0.4998 4.0515 2.8897 H 0 0 0 0 0 0 0.5402 1.5801 2.7329 H 0 0 0 0 0 0 -3.1992 -1.1318 -0.2242 H 0 0 0 0 0 0 -4.0886 -2.5682 -0.4065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00339403 > 18.9535 > 9.83376e-05 > 1 > ZINC00339403-446 $$$$ ZINC00343670 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.1178 3.6488 -0.9736 C 0 0 0 0 0 0 4.1472 3.1207 0.4752 C 0 0 0 0 0 0 5.5684 3.3465 1.0736 C 0 0 0 0 0 0 6.6029 2.3120 0.6480 C 0 0 0 0 0 0 7.9717 2.6472 0.5857 C 0 0 0 0 0 0 8.9198 1.6705 0.2227 C 0 0 0 0 0 0 8.5043 0.3577 -0.0745 C 0 0 0 0 0 0 7.1381 0.0196 -0.0121 C 0 0 0 0 0 0 6.1856 0.9960 0.3492 C 0 0 0 0 0 0 4.7594 0.6974 0.3964 C 0 0 0 0 0 0 3.8381 1.6788 0.4793 N 0 0 0 0 0 0 2.6794 0.9755 0.4307 C 0 0 0 0 0 0 2.8730 -0.3458 0.3904 N 0 0 0 0 0 0 4.2344 -0.5294 0.3603 N 0 0 0 0 0 0 1.3346 1.5323 0.4203 C 0 0 0 0 0 0 0.7784 2.0274 -0.7772 C 0 0 0 0 0 0 -0.5210 2.5711 -0.7797 C 0 0 0 0 0 0 -1.2716 2.6095 0.4107 C 0 0 0 0 0 0 -0.7259 2.0992 1.6058 C 0 0 0 0 0 0 0.5750 1.5579 1.6084 C 0 0 0 0 0 0 -2.5271 3.1387 0.3942 O 0 0 0 0 0 0 3.1516 3.9306 1.3352 C 0 0 0 0 0 0 3.1323 3.5401 -1.4245 H 0 0 0 0 0 0 4.3764 4.7073 -1.0175 H 0 0 0 0 0 0 4.8275 3.1143 -1.6069 H 0 0 0 0 0 0 5.9298 4.3489 0.8391 H 0 0 0 0 0 0 5.5207 3.2929 2.1625 H 0 0 0 0 0 0 8.3011 3.6492 0.8205 H 0 0 0 0 0 0 9.9685 1.9271 0.1756 H 0 0 0 0 0 0 9.2321 -0.3913 -0.3517 H 0 0 0 0 0 0 6.8187 -0.9866 -0.2449 H 0 0 0 0 0 0 1.3469 1.9848 -1.6946 H 0 0 0 0 0 0 -0.9458 2.9527 -1.6970 H 0 0 0 0 0 0 -1.2940 2.1142 2.5241 H 0 0 0 0 0 0 0.9951 1.1591 2.5205 H 0 0 0 0 0 0 -2.9818 3.0726 1.2195 H 0 0 0 0 0 0 3.0352 3.4976 2.3296 H 0 0 0 0 0 0 3.4936 4.9579 1.4668 H 0 0 0 0 0 0 2.1639 3.9964 0.8806 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 2 22 1 0 0 0 3 4 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 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 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 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 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 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 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 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00343670 > 42.1721 > 8.34401e-05 > 1 > ZINC00343670-447 $$$$ ZINC00347359 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4151 3.4005 0.0028 C 0 0 0 0 0 0 -1.0277 2.9965 0.2729 C 0 0 0 0 0 0 -1.7382 3.7245 0.9597 O 0 0 0 0 0 0 -1.4204 1.8262 -0.2581 N 0 0 0 0 0 0 -2.6955 1.2055 -0.1795 C 0 0 0 0 0 0 -2.7447 -0.1961 -0.2791 C 0 0 0 0 0 0 -3.9802 -0.8608 -0.2278 C 0 0 0 0 0 0 -5.1844 -0.1433 -0.0901 C 0 0 0 0 0 0 -5.1639 1.2822 -0.0010 C 0 0 0 0 0 0 -3.9035 1.9302 -0.0577 C 0 0 0 0 0 0 -6.3630 2.1860 0.1317 C 0 0 0 0 0 0 -6.2863 3.4062 -0.0208 O 0 0 0 0 0 0 -7.7524 1.6268 0.4576 C 0 0 0 0 0 0 -7.7658 0.7015 1.6607 C 0 0 0 0 0 0 -8.2542 1.1347 2.9113 C 0 0 0 0 0 0 -8.2502 0.2516 4.0099 C 0 0 0 0 0 0 -7.7602 -1.0619 3.8609 C 0 0 0 0 0 0 -7.2731 -1.4955 2.6119 C 0 0 0 0 0 0 -7.2821 -0.6107 1.5179 C 0 0 0 0 0 0 -6.6612 -1.1121 -0.0456 S 0 0 0 0 0 0 0.6212 4.3790 0.4380 H 0 0 0 0 0 0 1.1039 2.6811 0.4451 H 0 0 0 0 0 0 0.6034 3.4605 -1.0690 H 0 0 0 0 0 0 -0.6990 1.2936 -0.7161 H 0 0 0 0 0 0 -1.8392 -0.7755 -0.3846 H 0 0 0 0 0 0 -4.0063 -1.9386 -0.2976 H 0 0 0 0 0 0 -3.8677 3.0097 -0.0068 H 0 0 0 0 0 0 -8.4236 2.4636 0.6496 H 0 0 0 0 0 0 -8.1499 1.1165 -0.4191 H 0 0 0 0 0 0 -8.6281 2.1413 3.0344 H 0 0 0 0 0 0 -8.6221 0.5830 4.9691 H 0 0 0 0 0 0 -7.7566 -1.7365 4.7048 H 0 0 0 0 0 0 -6.8944 -2.5002 2.4940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC00347359 > 10.7035 > 0.000105135 > 1 > ZINC00347359-448 $$$$ ZINC00347370 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.4295 -3.9099 -0.9003 C 0 0 0 0 0 0 -2.9796 -3.6695 -0.5027 C 0 0 0 0 0 0 -2.3552 -4.5666 0.0562 O 0 0 0 0 0 0 -2.4887 -2.4519 -0.7916 N 0 0 0 0 0 0 -1.1903 -1.9220 -0.5554 C 0 0 0 0 0 0 -0.0542 -2.7140 -0.2825 C 0 0 0 0 0 0 1.1946 -2.1021 -0.0853 C 0 0 0 0 0 0 1.3360 -0.7031 -0.1579 C 0 0 0 0 0 0 0.2027 0.1199 -0.4274 C 0 0 0 0 0 0 -1.0418 -0.5228 -0.6367 C 0 0 0 0 0 0 0.2018 1.6585 -0.5547 C 0 0 2 0 0 0 0.1255 1.8754 -1.6212 H 0 0 0 0 0 0 1.3779 2.4960 0.0022 C 0 0 0 0 0 0 1.8492 2.0838 1.3863 C 0 0 0 0 0 0 1.5399 2.8646 2.5202 C 0 0 0 0 0 0 1.9871 2.4621 3.7948 C 0 0 0 0 0 0 2.7431 1.2812 3.9392 C 0 0 0 0 0 0 3.0540 0.5009 2.8081 C 0 0 0 0 0 0 2.6083 0.9092 1.5374 C 0 0 0 0 0 0 2.9525 -0.0619 0.1175 S 0 0 0 0 0 0 -0.9562 2.2179 0.0387 O 0 0 0 0 0 0 -5.0908 -3.2232 -0.3722 H 0 0 0 0 0 0 -4.5610 -3.7746 -1.9738 H 0 0 0 0 0 0 -4.7272 -4.9283 -0.6483 H 0 0 0 0 0 0 -3.1507 -1.8087 -1.1942 H 0 0 0 0 0 0 -0.1096 -3.7908 -0.2291 H 0 0 0 0 0 0 2.0575 -2.7179 0.1220 H 0 0 0 0 0 0 -1.9071 0.0836 -0.8632 H 0 0 0 0 0 0 2.2247 2.4254 -0.6814 H 0 0 0 0 0 0 1.1251 3.5573 -0.0037 H 0 0 0 0 0 0 0.9628 3.7726 2.4181 H 0 0 0 0 0 0 1.7513 3.0603 4.6636 H 0 0 0 0 0 0 3.0843 0.9726 4.9167 H 0 0 0 0 0 0 3.6292 -0.4072 2.9140 H 0 0 0 0 0 0 -0.8996 2.0525 0.9694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 M END > ZINC00347370 > 11_S_21_9_13_12 > 1.44544 > 6.32354e-05 > 1 > 11_S_21_9_13_12 > 11_S_21_9_13_12 > ZINC00347370-449 $$$$ ZINC00347371 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.0707 3.4423 -6.7382 C 0 0 0 0 0 0 -6.3013 3.9595 -5.5304 C 0 0 0 0 0 0 -6.0313 5.1549 -5.4588 O 0 0 0 0 0 0 -5.9545 3.0352 -4.6182 N 0 0 0 0 0 0 -5.2470 3.1983 -3.3957 C 0 0 0 0 0 0 -5.1149 4.4329 -2.7230 C 0 0 0 0 0 0 -4.4225 4.4964 -1.5019 C 0 0 0 0 0 0 -3.8567 3.3404 -0.9311 C 0 0 0 0 0 0 -3.9736 2.0855 -1.5951 C 0 0 0 0 0 0 -4.6839 2.0430 -2.8166 C 0 0 0 0 0 0 -3.4191 0.7366 -1.1069 C 0 0 1 0 0 0 -2.9568 0.2947 -1.9914 H 0 0 0 0 0 0 -2.3247 0.6777 -0.0152 C 0 0 0 0 0 0 -1.1946 1.6766 -0.1952 C 0 0 0 0 0 0 0.0787 1.2596 -0.6382 C 0 0 0 0 0 0 1.1142 2.2030 -0.7942 C 0 0 0 0 0 0 0.8809 3.5635 -0.5090 C 0 0 0 0 0 0 -0.3893 3.9825 -0.0670 C 0 0 0 0 0 0 -1.4186 3.0360 0.0907 C 0 0 0 0 0 0 -3.0186 3.5399 0.6042 S 0 0 0 0 0 0 -4.4667 -0.1354 -0.7368 O 0 0 0 0 0 0 -7.9942 2.9551 -6.4258 H 0 0 0 0 0 0 -7.3309 4.2669 -7.4027 H 0 0 0 0 0 0 -6.4669 2.7310 -7.3015 H 0 0 0 0 0 0 -6.1944 2.0866 -4.8564 H 0 0 0 0 0 0 -5.5447 5.3424 -3.1152 H 0 0 0 0 0 0 -4.3299 5.4455 -0.9947 H 0 0 0 0 0 0 -4.7920 1.0896 -3.3137 H 0 0 0 0 0 0 -2.7639 0.8358 0.9704 H 0 0 0 0 0 0 -1.9104 -0.3303 0.0245 H 0 0 0 0 0 0 0.2680 0.2190 -0.8592 H 0 0 0 0 0 0 2.0892 1.8832 -1.1335 H 0 0 0 0 0 0 1.6745 4.2863 -0.6310 H 0 0 0 0 0 0 -0.5748 5.0249 0.1471 H 0 0 0 0 0 0 -4.9376 0.2659 -0.0207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 M END > ZINC00347371 > 11_R_21_9_13_12 > 3.45164 > 0.000106543 > 1 > 11_R_21_9_13_12 > 11_R_21_9_13_12 > ZINC00347371-450 $$$$ ZINC00348554 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2605 3.0955 0.3615 C 0 0 0 0 0 0 -0.7817 1.9834 1.0806 C 0 0 0 0 0 0 0.4280 1.3672 0.7047 C 0 0 0 0 0 0 1.1676 1.8633 -0.3887 C 0 0 0 0 0 0 0.6822 2.9748 -1.1099 C 0 0 0 0 0 0 -0.5282 3.5898 -0.7350 C 0 0 0 0 0 0 2.3211 1.2626 -0.7333 N 0 0 0 0 0 0 3.5177 1.9590 -0.4943 N 0 0 0 0 0 0 4.1389 2.7659 -1.3747 C 0 0 0 0 0 0 3.7238 3.1524 -2.4664 O 0 0 0 0 0 0 5.5282 3.0810 -0.8348 C 0 0 1 0 0 0 6.1801 2.3271 -1.2813 H 0 0 0 0 0 0 6.2017 4.4467 -1.0212 C 0 0 0 0 0 0 7.4572 4.4827 -0.1421 C 0 0 0 0 0 0 7.7022 3.6012 0.8589 C 0 0 0 0 0 0 6.7348 2.4837 1.2660 C 0 0 0 0 0 0 5.3647 2.7920 0.6485 C 0 0 2 0 0 0 4.9636 3.6759 1.1491 H 0 0 0 0 0 0 4.2204 1.7904 0.6361 C 0 0 0 0 0 0 3.9775 0.9863 1.5364 O 0 0 0 0 0 0 -2.1892 3.5676 0.6488 H 0 0 0 0 0 0 -1.3412 1.6028 1.9227 H 0 0 0 0 0 0 0.7877 0.5209 1.2725 H 0 0 0 0 0 0 1.2291 3.3557 -1.9602 H 0 0 0 0 0 0 -0.8940 4.4391 -1.2933 H 0 0 0 0 0 0 2.3793 0.3317 -0.3444 H 0 0 0 0 0 0 6.4807 4.5850 -2.0666 H 0 0 0 0 0 0 5.5334 5.2654 -0.7511 H 0 0 0 0 0 0 8.1753 5.2620 -0.3568 H 0 0 0 0 0 0 8.6231 3.6723 1.4209 H 0 0 0 0 0 0 6.6540 2.4461 2.3531 H 0 0 0 0 0 0 7.1190 1.5185 0.9337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00348554 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 38.1062 > 0.000159172 > 1 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > 11_S_9_17_13_12 > 17_S_19_11_16_18 > ZINC00348554-451 $$$$ ZINC00348699 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0348 0.9798 0.0367 C 0 0 0 0 0 0 -0.6623 1.4992 1.1594 O 0 0 0 0 0 0 -0.7515 2.8673 1.2973 C 0 0 0 0 0 0 -0.1923 3.7971 0.3869 C 0 0 0 0 0 0 -0.3301 5.1819 0.6038 C 0 0 0 0 0 0 -1.0295 5.6586 1.7364 C 0 0 0 0 0 0 -1.5960 4.7333 2.6556 C 0 0 0 0 0 0 -1.4482 3.3519 2.4224 C 0 0 0 0 0 0 -2.2887 5.1251 3.7666 O 0 0 0 0 0 0 -1.1527 7.1325 1.9332 C 0 0 0 0 0 0 -1.6862 7.6982 2.9577 N 0 0 0 0 0 0 -1.6990 9.0448 2.8002 N 0 0 2 0 0 0 -0.9596 9.4244 1.6001 C 0 0 2 0 0 0 -1.6339 10.0016 0.9655 H 0 0 0 0 0 0 -0.6306 8.1001 0.9208 C 0 0 0 0 0 0 0.2792 10.2599 1.8889 C 0 0 0 0 0 0 1.1705 9.8962 2.9231 C 0 0 0 0 0 0 2.3169 10.6734 3.1784 C 0 0 0 0 0 0 2.5798 11.8172 2.4005 C 0 0 0 0 0 0 1.6970 12.1817 1.3658 C 0 0 0 0 0 0 0.5506 11.4042 1.1097 C 0 0 0 0 0 0 0.0155 -0.1094 0.0744 H 0 0 0 0 0 0 1.0803 1.2909 0.0377 H 0 0 0 0 0 0 -0.4338 1.2852 -0.8998 H 0 0 0 0 0 0 0.3492 3.4727 -0.4884 H 0 0 0 0 0 0 0.1115 5.8551 -0.1142 H 0 0 0 0 0 0 -1.8785 2.6485 3.1201 H 0 0 0 0 0 0 -2.3105 6.0785 3.8034 H 0 0 0 0 0 0 -1.5574 9.6075 3.6348 H 0 0 0 0 0 0 0.4408 7.9749 0.7588 H 0 0 0 0 0 0 -1.1523 7.9942 -0.0305 H 0 0 0 0 0 0 0.9797 9.0147 3.5193 H 0 0 0 0 0 0 2.9956 10.3903 3.9701 H 0 0 0 0 0 0 3.4593 12.4135 2.5963 H 0 0 0 0 0 0 1.8997 13.0586 0.7678 H 0 0 0 0 0 0 -0.1200 11.6921 0.3129 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 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00348699 > 13_R_12_16_15_14 > 30.8749 > 6.02848e-05 > 1 > 12_S_11_13_29 > 13_R_12_16_15_14 > 12_S_11_13_29 > 13_R_12_16_15_14 > ZINC00348699-452 $$$$ ZINC00350058 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.8982 8.6053 -0.0495 C 0 0 0 0 0 0 -4.3138 7.2084 -0.0165 C 0 0 0 0 0 0 -2.9209 7.0243 0.0762 C 0 0 0 0 0 0 -2.3807 5.7235 0.1037 C 0 0 0 0 0 0 -3.2133 4.5815 0.0383 C 0 0 0 0 0 0 -4.6104 4.7863 -0.0565 C 0 0 0 0 0 0 -5.1585 6.0838 -0.0846 C 0 0 0 0 0 0 -2.6386 3.2165 0.0683 C 0 0 0 0 0 0 -1.2928 3.0090 0.1649 N 0 0 0 0 0 0 -1.2687 1.6853 0.1568 C 0 0 0 0 0 0 -2.5024 1.1268 0.0679 N 0 0 0 0 0 0 -3.4105 2.1352 0.0013 N 0 0 0 0 0 0 -2.7868 -0.3073 0.0174 C 0 0 0 0 0 0 -1.8568 -1.1070 -0.1299 O 0 0 0 0 0 0 -4.1789 -0.8243 0.0719 C 0 0 0 0 0 0 -4.7095 -1.9447 -0.5171 C 0 0 0 0 0 0 -6.0857 -2.1541 -0.2023 C 0 0 0 0 0 0 -6.5877 -1.2000 0.6436 C 0 0 0 0 0 0 -5.3717 -0.0283 1.0783 S 0 0 0 0 0 0 -0.0731 0.9946 0.2453 N 0 0 0 0 0 0 -4.9678 8.9593 -1.0783 H 0 0 0 0 0 0 -5.8967 8.6206 0.3881 H 0 0 0 0 0 0 -4.2748 9.3015 0.5124 H 0 0 0 0 0 0 -2.2589 7.8768 0.1262 H 0 0 0 0 0 0 -1.3097 5.6000 0.1759 H 0 0 0 0 0 0 -5.2741 3.9354 -0.1090 H 0 0 0 0 0 0 -6.2291 6.2088 -0.1593 H 0 0 0 0 0 0 -4.1528 -2.6124 -1.1590 H 0 0 0 0 0 0 -6.6470 -2.9890 -0.5980 H 0 0 0 0 0 0 -7.5879 -1.1146 1.0452 H 0 0 0 0 0 0 -0.0690 -0.0152 0.1488 H 0 0 0 0 0 0 0.8096 1.4805 0.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00350058 > 34.5643 > 5.92484e-05 > 1 > ZINC00350058-453 $$$$ ZINC00350177 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4311 -0.6318 1.0360 C 0 0 0 0 0 0 0.9603 -0.2481 0.9484 C 0 0 0 0 0 0 0.1191 -0.9927 1.4452 O 0 0 0 0 0 0 0.6984 0.9113 0.3173 N 0 0 0 0 0 0 -0.5414 1.5608 0.0591 C 0 0 0 0 0 0 -0.4797 2.8266 -0.5699 C 0 0 0 0 0 0 -1.6553 3.5470 -0.8700 C 0 0 0 0 0 0 -2.9195 3.0150 -0.5492 C 0 0 0 0 0 0 -2.9709 1.7426 0.0794 C 0 0 0 0 0 0 -1.8080 1.0148 0.3845 C 0 0 0 0 0 0 -4.3245 1.5216 0.2519 N 0 0 0 0 0 0 -4.9879 2.5815 -0.2458 C 0 0 0 0 0 0 -4.1869 3.5308 -0.7408 N 0 0 0 0 0 0 -4.7801 0.7324 0.6771 H 0 0 0 0 0 0 -6.4521 2.6549 -0.1999 C 0 0 0 0 0 0 -7.3586 1.6435 -0.0252 C 0 0 0 0 0 0 -8.6637 2.2059 -0.0367 C 0 0 0 0 0 0 -8.5253 3.5524 -0.2094 C 0 0 0 0 0 0 -7.1741 3.8456 -0.3054 N 0 0 0 0 0 0 -6.6476 5.1880 -0.4816 C 0 0 0 0 0 0 2.9923 0.1235 1.5860 H 0 0 0 0 0 0 2.5441 -1.5835 1.5563 H 0 0 0 0 0 0 2.8600 -0.7375 0.0396 H 0 0 0 0 0 0 1.5144 1.3982 -0.0161 H 0 0 0 0 0 0 0.4735 3.2645 -0.8300 H 0 0 0 0 0 0 -1.6050 4.5120 -1.3483 H 0 0 0 0 0 0 -1.9065 0.0522 0.8610 H 0 0 0 0 0 0 -7.1090 0.5996 0.0898 H 0 0 0 0 0 0 -9.6027 1.6816 0.0704 H 0 0 0 0 0 0 -9.2712 4.3325 -0.2707 H 0 0 0 0 0 0 -6.1721 5.2718 -1.4593 H 0 0 0 0 0 0 -7.4488 5.9241 -0.4177 H 0 0 0 0 0 0 -5.9137 5.4041 0.2952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00350177 > -13.7368 > 0.000135198 > 1 > ZINC00350177-454 $$$$ ZINC00350177 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3420 -0.2554 1.5231 C 0 0 0 0 0 0 0.8825 0.0580 1.2240 C 0 0 0 0 0 0 -0.0007 -0.6130 1.7504 O 0 0 0 0 0 0 0.6554 1.0748 0.3725 N 0 0 0 0 0 0 -0.5860 1.5862 -0.1048 C 0 0 0 0 0 0 -0.5448 2.3861 -1.2711 C 0 0 0 0 0 0 -1.7087 2.9508 -1.8375 C 0 0 0 0 0 0 -2.9108 2.6866 -1.1904 C 0 0 0 0 0 0 -2.9655 1.8974 -0.0161 C 0 0 0 0 0 0 -1.8228 1.3463 0.5507 C 0 0 0 0 0 0 -5.0253 2.5455 -0.5279 C 0 0 0 0 0 0 -4.2202 3.0717 -1.4808 N 0 0 0 0 0 0 -4.5572 3.6253 -2.2590 H 0 0 0 0 0 0 -6.4679 2.7015 -0.4908 C 0 0 0 0 0 0 -7.4541 1.9540 -1.0700 C 0 0 0 0 0 0 -8.7007 2.5416 -0.7217 C 0 0 0 0 0 0 -8.4398 3.6311 0.0596 C 0 0 0 0 0 0 -7.0674 3.7413 0.2096 N 0 0 0 0 0 0 -6.4002 4.7794 0.9772 C 0 0 0 0 0 0 2.8448 0.6117 1.9516 H 0 0 0 0 0 0 2.4145 -1.0742 2.2403 H 0 0 0 0 0 0 2.8663 -0.5564 0.6161 H 0 0 0 0 0 0 1.4913 1.4878 -0.0127 H 0 0 0 0 0 0 0.4025 2.5694 -1.7627 H 0 0 0 0 0 0 -1.6459 3.5500 -2.7358 H 0 0 0 0 0 0 -1.8801 0.7501 1.4511 H 0 0 0 0 0 0 -7.3032 1.0747 -1.6808 H 0 0 0 0 0 0 -9.6868 2.2032 -1.0113 H 0 0 0 0 0 0 -9.1174 4.3376 0.5225 H 0 0 0 0 0 0 -5.7331 5.3519 0.3324 H 0 0 0 0 0 0 -7.1344 5.4621 1.4079 H 0 0 0 0 0 0 -5.8258 4.3332 1.7895 H 0 0 0 0 0 0 -4.3060 1.8288 0.3664 N 0 3 0 0 0 0 -4.7093 1.3261 1.1484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00350177 > 15.0833 > 9.25312e-05 > 1 > ZINC00350177-455 $$$$ ZINC00350237 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9832 2.3663 0.0036 C 0 0 0 0 0 0 0.1549 1.4016 -0.0504 C 0 0 0 0 0 0 1.4240 1.7988 -0.1197 N 0 0 0 0 0 0 2.1096 0.5995 -0.1480 C 0 0 0 0 0 0 3.4954 0.3431 -0.2190 C 0 0 0 0 0 0 3.9929 -0.9816 -0.2345 C 0 0 0 0 0 0 3.0785 -2.0652 -0.1835 C 0 0 0 0 0 0 1.6909 -1.8305 -0.1126 C 0 0 0 0 0 0 1.2167 -0.5075 -0.0947 C 0 0 0 0 0 0 -0.0504 0.0635 -0.0316 N 0 0 0 0 0 0 -1.3243 -0.6303 0.0393 C 0 0 0 0 0 0 5.4052 -1.1428 -0.3118 N 0 0 0 0 0 0 6.1689 -2.2483 -0.2613 C 0 0 0 0 0 0 5.7561 -3.3995 -0.1276 O 0 0 0 0 0 0 7.6171 -1.9852 -0.3775 C 0 0 0 0 0 0 8.6808 -2.8457 -0.3669 C 0 0 0 0 0 0 9.8523 -2.0509 -0.5138 C 0 0 0 0 0 0 9.4201 -0.7583 -0.6038 C 0 0 0 0 0 0 8.0617 -0.6992 -0.5226 O 0 0 0 0 0 0 -1.5502 2.2283 0.9240 H 0 0 0 0 0 0 -0.6126 3.3914 -0.0231 H 0 0 0 0 0 0 -1.6448 2.2162 -0.8492 H 0 0 0 0 0 0 4.1555 1.1944 -0.2579 H 0 0 0 0 0 0 3.4165 -3.0919 -0.1993 H 0 0 0 0 0 0 1.0034 -2.6602 -0.0731 H 0 0 0 0 0 0 -1.9382 -0.3650 -0.8218 H 0 0 0 0 0 0 -1.1729 -1.7096 0.0405 H 0 0 0 0 0 0 -1.8472 -0.3505 0.9543 H 0 0 0 0 0 0 5.9546 -0.3029 -0.4101 H 0 0 0 0 0 0 8.6091 -3.9192 -0.2646 H 0 0 0 0 0 0 10.8798 -2.3834 -0.5489 H 0 0 0 0 0 0 9.9199 0.1929 -0.7221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > ZINC00350237 > 13.5128 > 0.000177014 > 1 > ZINC00350237-456 $$$$ ZINC00350237 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1307 2.4031 -0.1698 C 0 0 0 0 0 0 0.0300 1.4652 -0.1416 C 0 0 0 0 0 0 2.1395 0.6451 -0.1792 C 0 0 0 0 0 0 3.5211 0.4629 -0.2391 C 0 0 0 0 0 0 4.0068 -0.8662 -0.1507 C 0 0 0 0 0 0 3.1017 -1.9484 0.0171 C 0 0 0 0 0 0 1.7066 -1.7493 0.0803 C 0 0 0 0 0 0 1.2539 -0.4402 -0.0233 C 0 0 0 0 0 0 -0.0266 0.1112 -0.0046 N 0 0 0 0 0 0 -1.1774 -0.7889 0.1483 C 0 0 0 0 0 0 5.4172 -1.0523 -0.2065 N 0 0 0 0 0 0 6.1117 -2.1543 -0.5337 C 0 0 0 0 0 0 5.5988 -3.2272 -0.8430 O 0 0 0 0 0 0 7.5757 -1.9838 -0.5073 C 0 0 0 0 0 0 8.5823 -2.8702 -0.7753 C 0 0 0 0 0 0 9.8048 -2.1651 -0.5929 C 0 0 0 0 0 0 9.4576 -0.8960 -0.2264 C 0 0 0 0 0 0 8.1018 -0.7666 -0.1700 O 0 0 0 0 0 0 -1.6975 2.3281 0.7589 H 0 0 0 0 0 0 -0.8005 3.4350 -0.2901 H 0 0 0 0 0 0 -1.7949 2.1546 -0.9984 H 0 0 0 0 0 0 4.1942 1.2982 -0.3642 H 0 0 0 0 0 0 3.4618 -2.9669 0.1048 H 0 0 0 0 0 0 1.0289 -2.5826 0.2018 H 0 0 0 0 0 0 -1.2000 -1.4997 -0.6793 H 0 0 0 0 0 0 -1.1011 -1.3250 1.0957 H 0 0 0 0 0 0 -2.1040 -0.2135 0.1433 H 0 0 0 0 0 0 6.0203 -0.2611 -0.0304 H 0 0 0 0 0 0 8.4466 -3.9024 -1.0672 H 0 0 0 0 0 0 10.8118 -2.5401 -0.7144 H 0 0 0 0 0 0 10.0249 -0.0084 0.0184 H 0 0 0 0 0 0 1.3483 1.7979 -0.2479 N 0 3 0 0 0 0 1.6657 2.7516 -0.3616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 32 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00350237 > 31.4812 > 6.82934e-05 > 1 > ZINC00350237-457 $$$$ ZINC00351210 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.3081 4.0908 0.2456 C 0 0 0 0 0 0 0.9985 3.3232 0.1424 C 0 0 0 0 0 0 -0.1359 3.9480 0.2923 N 0 0 0 0 0 0 -1.2287 3.1147 0.1775 C 0 0 0 0 0 0 -1.2321 1.7667 -0.0660 C 0 0 0 0 0 0 -2.5320 1.1883 -0.1274 C 0 0 0 0 0 0 -3.5284 2.1136 0.0707 C 0 0 0 0 0 0 -2.8576 3.7123 0.3413 S 0 0 0 0 0 0 -4.9773 1.9064 0.0905 C 0 0 0 0 0 0 -5.5058 0.6227 0.3568 C 0 0 0 0 0 0 -6.8969 0.4008 0.3723 C 0 0 0 0 0 0 -7.7823 1.4637 0.1167 C 0 0 0 0 0 0 -7.2719 2.7463 -0.1549 C 0 0 0 0 0 0 -5.8801 2.9640 -0.1687 C 0 0 0 0 0 0 0.0832 1.0975 -0.2320 C 0 0 0 0 0 0 0.1905 -0.1115 -0.4550 O 0 0 0 0 0 0 1.1497 1.9319 -0.1214 N 0 0 0 0 0 0 2.4250 1.3704 -0.2833 N 0 0 0 0 0 0 2.8478 4.0607 -0.7007 H 0 0 0 0 0 0 2.1187 5.1362 0.4906 H 0 0 0 0 0 0 2.9391 3.6743 1.0311 H 0 0 0 0 0 0 -2.6760 0.1344 -0.3164 H 0 0 0 0 0 0 -4.8429 -0.2047 0.5610 H 0 0 0 0 0 0 -7.2832 -0.5862 0.5815 H 0 0 0 0 0 0 -8.8498 1.2956 0.1278 H 0 0 0 0 0 0 -7.9471 3.5655 -0.3551 H 0 0 0 0 0 0 -5.5136 3.9553 -0.3888 H 0 0 0 0 0 0 2.3311 0.3660 -0.1275 H 0 0 0 0 0 0 2.7139 1.4958 -1.2509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00351210 > 15.575 > 0.00011409 > 1 > ZINC00351210-458 $$$$ ZINC00351596 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.1122 3.8513 2.2647 C 0 0 0 0 0 0 0.6966 4.2908 0.9624 C 0 0 0 0 0 0 1.1935 3.4966 -0.0451 C 0 0 0 0 0 0 1.6733 4.2802 -1.1500 C 0 0 0 0 0 0 1.5417 5.6347 -0.9649 C 0 0 0 0 0 0 0.8172 5.9878 0.5755 S 0 0 0 0 0 0 1.8993 6.6522 -1.8249 N 0 0 0 0 0 0 2.4190 6.2278 -2.9417 C 0 0 0 0 0 0 2.6188 4.8709 -3.2699 N 0 0 0 0 0 0 2.2712 3.8465 -2.4507 C 0 0 0 0 0 0 2.4443 2.6679 -2.7692 O 0 0 0 0 0 0 3.1949 4.5722 -4.5069 N 0 0 0 0 0 0 1.2350 2.0339 -0.0261 C 0 0 0 0 0 0 0.0365 1.2944 -0.1011 C 0 0 0 0 0 0 0.0669 -0.1135 -0.0650 C 0 0 0 0 0 0 1.2978 -0.7883 0.0499 C 0 0 0 0 0 0 2.4971 -0.0541 0.1303 C 0 0 0 0 0 0 2.4650 1.3537 0.0953 C 0 0 0 0 0 0 0.7124 3.0586 2.7122 H 0 0 0 0 0 0 0.0656 4.6766 2.9754 H 0 0 0 0 0 0 -0.8988 3.4694 2.1239 H 0 0 0 0 0 0 2.7440 6.9203 -3.7205 H 0 0 0 0 0 0 4.2021 4.4926 -4.3832 H 0 0 0 0 0 0 2.8604 3.6463 -4.7768 H 0 0 0 0 0 0 -0.9084 1.8105 -0.1889 H 0 0 0 0 0 0 -0.8537 -0.6750 -0.1275 H 0 0 0 0 0 0 1.3225 -1.8681 0.0743 H 0 0 0 0 0 0 3.4424 -0.5697 0.2157 H 0 0 0 0 0 0 3.3864 1.9140 0.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00351596 > 22.2816 > 0.000100539 > 1 > ZINC00351596-459 $$$$ ZINC00353195 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1280 0.3941 0.2281 C 0 0 0 0 0 0 -0.7331 1.2778 1.3168 C 0 0 0 0 0 0 0.0399 1.6514 2.4527 C 0 0 0 0 0 0 -0.5192 2.5314 3.4244 C 0 0 0 0 0 0 -1.8515 2.9703 3.2812 C 0 0 0 0 0 0 -2.6257 2.5683 2.1821 C 0 0 0 0 0 0 -2.0722 1.7286 1.2010 C 0 0 0 0 0 0 -2.8450 1.3624 0.1695 N 0 0 0 0 0 0 0.2082 3.0052 4.5499 N 0 0 0 0 0 0 1.4806 3.5236 4.4448 N 0 0 0 0 0 0 1.7174 3.8647 5.7065 C 0 0 0 0 0 0 2.8863 4.4481 6.2231 C 0 0 0 0 0 0 2.9264 4.7338 7.6074 C 0 0 0 0 0 0 1.8148 4.4363 8.4350 C 0 0 0 0 0 0 0.6502 3.8500 7.8880 C 0 0 0 0 0 0 0.6378 3.5760 6.5101 C 0 0 0 0 0 0 -0.3515 3.0346 5.8081 N 0 0 0 0 0 0 1.4474 1.0860 2.6360 C 0 0 0 0 0 0 -0.2001 -0.6555 0.5125 H 0 0 0 0 0 0 0.9198 0.6395 0.0579 H 0 0 0 0 0 0 -0.6209 0.5223 -0.7347 H 0 0 0 0 0 0 -2.2807 3.6294 4.0214 H 0 0 0 0 0 0 -3.6434 2.9201 2.0990 H 0 0 0 0 0 0 -2.5531 0.6033 -0.4272 H 0 0 0 0 0 0 -3.8382 1.5403 0.1923 H 0 0 0 0 0 0 3.7245 4.6703 5.5795 H 0 0 0 0 0 0 3.8110 5.1827 8.0356 H 0 0 0 0 0 0 1.8558 4.6594 9.4914 H 0 0 0 0 0 0 -0.2049 3.6185 8.5056 H 0 0 0 0 0 0 2.1822 1.7456 2.1738 H 0 0 0 0 0 0 1.7014 0.9765 3.6902 H 0 0 0 0 0 0 1.5522 0.0912 2.2057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00353195 > 16.6871 > 9.03717e-05 > 1 > ZINC00353195-460 $$$$ ZINC00353815 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.8226 1.1705 -1.2694 C 0 0 0 0 0 0 0.0995 1.2177 -0.0465 C 0 0 0 0 0 0 -0.6313 1.6863 1.1965 C 0 0 0 0 0 0 -0.6838 3.0577 1.5134 C 0 0 0 0 0 0 -1.3663 3.4943 2.6645 C 0 0 0 0 0 0 -2.0084 2.5646 3.5186 C 0 0 0 0 0 0 -1.9511 1.1880 3.1900 C 0 0 0 0 0 0 -1.2693 0.7538 2.0377 C 0 0 0 0 0 0 -2.7031 3.0080 4.6906 N 0 0 0 0 0 0 -3.9358 2.5625 5.0623 C 0 0 0 0 0 0 -4.6667 1.7416 4.5061 O 0 0 0 0 0 0 -4.2817 3.2697 6.3195 C 0 0 0 0 0 0 -5.4294 3.1868 7.1246 C 0 0 0 0 0 0 -5.4612 4.0035 8.2810 C 0 0 0 0 0 0 -4.3732 4.8617 8.5974 C 0 0 0 0 0 0 -3.2318 4.9199 7.7628 C 0 0 0 0 0 0 -3.2349 4.0972 6.6255 C 0 0 0 0 0 0 -2.2114 3.9266 5.5687 C 0 0 0 0 0 0 -1.1360 4.5270 5.5438 O 0 0 0 0 0 0 -4.4265 5.6237 9.6957 N 0 0 0 0 0 0 -0.2821 0.8317 -2.1533 H 0 0 0 0 0 0 -1.6570 0.4879 -1.1057 H 0 0 0 0 0 0 -1.2359 2.1557 -1.4875 H 0 0 0 0 0 0 0.5257 0.2305 0.1370 H 0 0 0 0 0 0 0.9425 1.8821 -0.2408 H 0 0 0 0 0 0 -0.2010 3.7820 0.8733 H 0 0 0 0 0 0 -1.3881 4.5532 2.8805 H 0 0 0 0 0 0 -2.4306 0.4479 3.8151 H 0 0 0 0 0 0 -1.2409 -0.2999 1.8006 H 0 0 0 0 0 0 -6.2478 2.5287 6.8686 H 0 0 0 0 0 0 -6.3292 3.9653 8.9234 H 0 0 0 0 0 0 -2.3882 5.5616 7.9753 H 0 0 0 0 0 0 -3.6675 6.2376 9.9554 H 0 0 0 0 0 0 -5.2198 5.6036 10.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00353815 > 41.4603 > 0.000122948 > 1 > ZINC00353815-461 $$$$ ZINC00356543 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -6.1444 5.8203 -0.0586 C 0 0 0 0 0 0 -4.9622 5.2274 0.7214 C 0 0 0 0 0 0 -3.6979 5.9970 0.4397 C 0 0 0 0 0 0 -2.4699 5.3670 0.1805 C 0 0 0 0 0 0 -1.5462 6.3617 0.0448 C 0 0 0 0 0 0 -2.2591 7.5261 0.2567 N 0 0 0 0 0 0 -3.5728 7.3159 0.5221 N 0 0 0 0 0 0 -1.8639 8.4576 0.2410 H 0 0 0 0 0 0 -2.4046 3.9039 0.1340 C 0 0 0 0 0 0 -3.6474 3.2141 0.2040 C 0 0 0 0 0 0 -3.6687 1.8071 0.1544 C 0 0 0 0 0 0 -2.4722 1.0756 0.0561 C 0 0 0 0 0 0 -1.2430 1.7567 -0.0028 C 0 0 0 0 0 0 -1.1973 3.1679 0.0335 C 0 0 0 0 0 0 0.0142 3.8310 -0.0265 O 0 0 0 0 0 0 1.2259 3.1985 -0.1253 C 0 0 0 0 0 0 2.2793 3.8274 -0.1794 O 0 0 0 0 0 0 1.1880 1.7192 -0.1637 C 0 0 0 0 0 0 0.0266 1.0470 -0.1059 C 0 0 0 0 0 0 -4.8733 3.8625 0.2658 O 0 0 0 0 0 0 -5.2391 5.1886 2.2310 C 0 0 0 0 0 0 -7.0594 5.2560 0.1188 H 0 0 0 0 0 0 -6.3273 6.8554 0.2309 H 0 0 0 0 0 0 -5.9461 5.8077 -1.1304 H 0 0 0 0 0 0 -0.4849 6.3491 -0.1589 H 0 0 0 0 0 0 -4.6154 1.2880 0.1918 H 0 0 0 0 0 0 -2.5046 -0.0036 0.0228 H 0 0 0 0 0 0 2.1290 1.1955 -0.2401 H 0 0 0 0 0 0 0.0123 -0.0324 -0.1347 H 0 0 0 0 0 0 -4.4149 4.7171 2.7663 H 0 0 0 0 0 0 -5.3594 6.1959 2.6307 H 0 0 0 0 0 0 -6.1462 4.6271 2.4526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00356543 > 15.9132 > 0.00015051 > 1 > ZINC00356543-462 $$$$ ZINC00358609 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.1515 0.9272 1.3843 C 0 0 0 0 0 0 2.5050 0.9563 -0.0043 C 0 0 1 0 0 0 2.2770 -0.0645 -0.3158 H 0 0 0 0 0 0 1.2090 1.7526 0.0096 C 0 0 0 0 0 0 -0.0227 1.0967 0.1992 C 0 0 0 0 0 0 -1.2250 1.8296 0.2257 C 0 0 0 0 0 0 -1.2258 3.2390 0.0725 C 0 0 0 0 0 0 0.0208 3.8870 -0.1226 C 0 0 0 0 0 0 1.2215 3.1523 -0.1509 C 0 0 0 0 0 0 -2.4705 3.9576 0.0932 N 0 0 0 0 0 0 -3.7687 3.2621 -0.0786 C 0 0 0 0 0 0 -4.7816 4.3705 -0.0288 C 0 0 0 0 0 0 -6.1804 4.3230 -0.1555 C 0 0 0 0 0 0 -6.8853 5.5455 -0.0597 C 0 0 0 0 0 0 -6.1944 6.7651 0.1570 C 0 0 0 0 0 0 -4.7856 6.7822 0.2811 C 0 0 0 0 0 0 -4.1092 5.5543 0.1808 C 0 0 0 0 0 0 -2.6517 5.2964 0.2735 C 0 0 0 0 0 0 -1.8194 6.1765 0.4948 O 0 0 0 0 0 0 3.4479 1.4755 -0.9186 O 0 0 0 0 0 0 2.4700 0.4991 2.1201 H 0 0 0 0 0 0 4.0624 0.3288 1.3921 H 0 0 0 0 0 0 3.4067 1.9330 1.7205 H 0 0 0 0 0 0 -0.0500 0.0244 0.3260 H 0 0 0 0 0 0 -2.1410 1.2792 0.3745 H 0 0 0 0 0 0 0.0912 4.9543 -0.2681 H 0 0 0 0 0 0 2.1601 3.6662 -0.3030 H 0 0 0 0 0 0 -3.8124 2.7391 -1.0346 H 0 0 0 0 0 0 -3.9571 2.5603 0.7342 H 0 0 0 0 0 0 -6.7004 3.3901 -0.3194 H 0 0 0 0 0 0 -7.9619 5.5510 -0.1521 H 0 0 0 0 0 0 -6.7483 7.6902 0.2282 H 0 0 0 0 0 0 -4.2416 7.7016 0.4467 H 0 0 0 0 0 0 4.1940 0.8975 -0.9506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 M END > ZINC00358609 > 2_S_20_4_1_3 > 33.0787 > 0.000127886 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC00358609-463 $$$$ ZINC00360743 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -10.2654 1.0347 0.0623 C 0 0 0 0 0 0 -8.7645 0.8306 0.0502 C 0 0 0 0 0 0 -8.2279 -0.4726 0.0437 C 0 0 0 0 0 0 -6.8320 -0.6619 0.0354 C 0 0 0 0 0 0 -5.9580 0.4474 0.0348 C 0 0 0 0 0 0 -6.5024 1.7519 0.0436 C 0 0 0 0 0 0 -7.8983 1.9426 0.0519 C 0 0 0 0 0 0 -4.5104 0.2366 0.0262 C 0 0 0 0 0 0 -3.8409 -0.9205 0.0176 N 0 0 0 0 0 0 -2.5058 -0.5883 0.0119 N 0 0 0 0 0 0 -2.4574 0.7473 0.0174 C 0 0 0 0 0 0 -3.6901 1.3217 0.0265 O 0 0 0 0 0 0 -1.2771 1.6122 0.0149 C 0 0 0 0 0 0 0.0152 1.0422 0.0060 C 0 0 0 0 0 0 1.1597 1.8635 0.0036 C 0 0 0 0 0 0 1.0211 3.2648 0.0100 C 0 0 0 0 0 0 -0.2632 3.8425 0.0189 C 0 0 0 0 0 0 -1.4070 3.0197 0.0213 C 0 0 0 0 0 0 2.1078 4.0461 0.0076 N 0 0 0 0 0 0 -10.6319 1.0696 1.0885 H 0 0 0 0 0 0 -10.5366 1.9681 -0.4318 H 0 0 0 0 0 0 -10.7731 0.2210 -0.4565 H 0 0 0 0 0 0 -8.8822 -1.3328 0.0456 H 0 0 0 0 0 0 -6.4290 -1.6651 0.0298 H 0 0 0 0 0 0 -5.8515 2.6140 0.0444 H 0 0 0 0 0 0 -8.2997 2.9459 0.0602 H 0 0 0 0 0 0 0.1304 -0.0324 0.0011 H 0 0 0 0 0 0 2.1383 1.4059 -0.0033 H 0 0 0 0 0 0 -0.3836 4.9160 0.0239 H 0 0 0 0 0 0 -2.3852 3.4772 0.0282 H 0 0 0 0 0 0 3.0404 3.6587 0.0007 H 0 0 0 0 0 0 2.0403 5.0536 0.0114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00360743 > 11.3808 > 0.00021532 > 1 > ZINC00360743-464 $$$$ ZINC00360820 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3084 5.4662 0.4024 C 0 0 0 0 0 0 -2.4734 3.9613 0.3789 C 0 0 0 0 0 0 -3.7407 3.3769 0.5402 C 0 0 0 0 0 0 -3.8360 1.9754 0.5110 C 0 0 0 0 0 0 -2.7673 1.1753 0.3447 N 0 0 0 0 0 0 -1.5438 1.7184 0.1708 C 0 0 0 0 0 0 -1.3602 3.1182 0.1991 C 0 0 0 0 0 0 -0.3651 0.9556 0.0063 N 0 0 0 0 0 0 -0.2306 -0.3322 -0.3515 C 0 0 0 0 0 0 -1.1293 -1.0843 -0.7211 O 0 0 0 0 0 0 1.1881 -0.8214 -0.3257 C 0 0 0 0 0 0 1.9581 -0.6524 0.8498 C 0 0 0 0 0 0 3.2672 -1.1642 0.9291 C 0 0 0 0 0 0 3.8162 -1.8590 -0.1633 C 0 0 0 0 0 0 3.0576 -2.0322 -1.3365 C 0 0 0 0 0 0 1.7478 -1.5112 -1.4355 C 0 0 0 0 0 0 1.0198 -1.6686 -2.7072 N 0 3 0 0 0 0 0.9757 -2.7914 -3.1983 O 0 0 0 0 0 0 0.5891 -0.6544 -3.2481 O 0 5 0 0 0 0 -5.1681 1.2793 0.6790 C 0 0 0 0 0 0 -2.0661 5.8025 1.4106 H 0 0 0 0 0 0 -1.5081 5.7793 -0.2684 H 0 0 0 0 0 0 -3.2257 5.9632 0.0854 H 0 0 0 0 0 0 -4.6226 3.9849 0.6818 H 0 0 0 0 0 0 -0.3796 3.5513 0.0709 H 0 0 0 0 0 0 0.4956 1.4485 0.1600 H 0 0 0 0 0 0 1.5351 -0.1550 1.7117 H 0 0 0 0 0 0 3.8446 -1.0394 1.8347 H 0 0 0 0 0 0 4.8174 -2.2616 -0.1021 H 0 0 0 0 0 0 3.4817 -2.5611 -2.1784 H 0 0 0 0 0 0 -5.3871 1.1407 1.7373 H 0 0 0 0 0 0 -5.9699 1.8651 0.2302 H 0 0 0 0 0 0 -5.1555 0.2996 0.1998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00360820 > -26.9931 > 0.000105931 > 1 > ZINC00360820-465 $$$$ ZINC00361580 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.0093 -6.8009 -0.1008 C 0 0 0 0 0 0 5.1752 -5.5325 -0.0834 C 0 0 0 0 0 0 5.8216 -4.2796 -0.0713 C 0 0 0 0 0 0 5.0699 -3.0895 -0.0550 C 0 0 0 0 0 0 3.6571 -3.1313 -0.0505 C 0 0 0 0 0 0 3.0145 -4.3913 -0.0627 C 0 0 0 0 0 0 3.7617 -5.5890 -0.0790 C 0 0 0 0 0 0 3.0324 -6.9208 -0.0917 C 0 0 0 0 0 0 2.8958 -1.9275 -0.0341 N 0 0 0 0 0 0 1.5168 -1.9289 -0.0292 N 0 0 0 0 0 0 1.2597 -0.6260 -0.0134 C 0 0 0 0 0 0 -0.0027 -0.0112 -0.0019 C 0 0 0 0 0 0 -0.0508 1.4011 0.0144 C 0 0 0 0 0 0 1.1451 2.1620 0.0189 C 0 0 0 0 0 0 2.4036 1.5148 0.0070 C 0 0 0 0 0 0 2.4219 0.1092 -0.0091 C 0 0 0 0 0 0 3.4895 -0.6829 -0.0219 N 0 0 0 0 0 0 1.0791 3.5008 0.0344 N 0 0 0 0 0 0 5.7910 -7.3893 -0.9922 H 0 0 0 0 0 0 7.0763 -6.5767 -0.1020 H 0 0 0 0 0 0 5.7973 -7.4096 0.7783 H 0 0 0 0 0 0 6.9004 -4.2211 -0.0745 H 0 0 0 0 0 0 5.5871 -2.1413 -0.0460 H 0 0 0 0 0 0 1.9354 -4.4392 -0.0594 H 0 0 0 0 0 0 3.2919 -7.4900 -0.9845 H 0 0 0 0 0 0 3.2982 -7.5103 0.7860 H 0 0 0 0 0 0 1.9507 -6.7839 -0.0863 H 0 0 0 0 0 0 -0.9063 -0.6017 -0.0055 H 0 0 0 0 0 0 -1.0130 1.8918 0.0234 H 0 0 0 0 0 0 3.3299 2.0691 0.0101 H 0 0 0 0 0 0 0.1967 3.9920 0.0432 H 0 0 0 0 0 0 1.9110 4.0741 0.0381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00361580 > 16.7545 > 0.000129929 > 1 > ZINC00361580-466 $$$$ ZINC00361758 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0643 12.2037 0.7849 C 0 0 0 0 0 0 2.3233 11.4165 1.1602 C 0 0 0 0 0 0 2.1242 10.0436 0.8645 O 0 0 0 0 0 0 3.1130 9.1779 1.1204 C 0 0 0 0 0 0 4.2105 9.4611 1.5977 O 0 0 0 0 0 0 2.6480 7.9804 0.7455 N 0 0 0 0 0 0 3.2696 6.7922 0.8138 C 0 0 0 0 0 0 4.3828 6.5826 1.2941 O 0 0 0 0 0 0 2.4542 5.6409 0.3078 C 0 0 0 0 0 0 1.5315 5.6725 -0.7685 C 0 0 0 0 0 0 1.0027 4.4789 -0.9702 N 0 0 0 0 0 0 1.6106 3.6548 -0.0773 N 0 0 0 0 0 0 2.5042 4.3432 0.7383 C 0 0 0 0 0 0 3.2885 3.6970 1.8404 C 0 0 0 0 0 0 1.2714 2.2801 -0.0703 C 0 0 0 0 0 0 -0.0846 1.8903 -0.1173 C 0 0 0 0 0 0 -0.4322 0.5250 -0.1107 C 0 0 0 0 0 0 0.5755 -0.4579 -0.0643 C 0 0 0 0 0 0 1.9306 -0.0753 -0.0309 C 0 0 0 0 0 0 2.2781 1.2902 -0.0374 C 0 0 0 0 0 0 0.8424 12.1061 -0.2780 H 0 0 0 0 0 0 0.1984 11.8497 1.3447 H 0 0 0 0 0 0 1.1922 13.2640 1.0032 H 0 0 0 0 0 0 2.5413 11.5382 2.2224 H 0 0 0 0 0 0 3.1833 11.7936 0.6045 H 0 0 0 0 0 0 1.7140 7.9832 0.3787 H 0 0 0 0 0 0 1.2278 6.5011 -1.3918 H 0 0 0 0 0 0 4.2398 3.3193 1.4665 H 0 0 0 0 0 0 3.5050 4.4077 2.6379 H 0 0 0 0 0 0 2.7405 2.8681 2.2885 H 0 0 0 0 0 0 -0.8570 2.6447 -0.1596 H 0 0 0 0 0 0 -1.4720 0.2337 -0.1457 H 0 0 0 0 0 0 0.3089 -1.5052 -0.0627 H 0 0 0 0 0 0 2.7042 -0.8291 -0.0071 H 0 0 0 0 0 0 3.3194 1.5754 -0.0296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00361758 > -12.4012 > 7.55027e-05 > 1 > ZINC00361758-467 $$$$ ZINC00363094 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4104 -0.5234 -0.0079 C 0 0 0 0 0 0 -0.0303 0.1092 -0.0107 C 0 0 0 0 0 0 0.0873 1.5149 -0.0032 C 0 0 0 0 0 0 1.3453 2.1530 -0.0053 C 0 0 0 0 0 0 2.5046 1.3250 -0.0154 C 0 0 0 0 0 0 2.4049 -0.0771 -0.0230 C 0 0 0 0 0 0 1.1360 -0.6915 -0.0206 C 0 0 0 0 0 0 1.0432 -2.2072 -0.0289 C 0 0 0 0 0 0 3.9514 2.3291 -0.0164 S 0 0 0 0 0 0 2.8965 3.7548 -0.0034 C 0 0 0 0 0 0 1.5788 3.5268 0.0014 N 0 0 0 0 0 0 3.3081 5.1038 0.0024 N 0 0 0 0 0 0 4.5509 5.6038 -0.0005 C 0 0 0 0 0 0 5.5841 4.9365 -0.0090 O 0 0 0 0 0 0 4.6130 7.0784 0.0077 C 0 0 0 0 0 0 5.6895 7.9230 0.0075 C 0 0 0 0 0 0 5.1702 9.2481 0.0175 C 0 0 0 0 0 0 3.8105 9.1184 0.0231 C 0 0 0 0 0 0 3.4534 7.8040 0.0172 O 0 0 0 0 0 0 -1.5488 -1.1406 -0.8958 H 0 0 0 0 0 0 -1.5406 -1.1507 0.8742 H 0 0 0 0 0 0 -2.1972 0.2311 0.0001 H 0 0 0 0 0 0 -0.7932 2.1377 0.0045 H 0 0 0 0 0 0 3.3089 -0.6679 -0.0306 H 0 0 0 0 0 0 0.5077 -2.5529 -0.9135 H 0 0 0 0 0 0 2.0306 -2.6695 -0.0361 H 0 0 0 0 0 0 0.5158 -2.5630 0.8566 H 0 0 0 0 0 0 2.5726 5.7922 0.0098 H 0 0 0 0 0 0 6.7240 7.6101 0.0010 H 0 0 0 0 0 0 5.7219 10.1772 0.0203 H 0 0 0 0 0 0 2.9899 9.8222 0.0309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC00363094 > -11.5498 > 9.58237e-05 > 1 > ZINC00363094-468 $$$$ ZINC00364220 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.9122 3.7026 0.3178 C 0 0 0 0 0 0 1.5445 3.2009 0.1813 N 0 0 0 0 0 0 1.3215 1.8001 0.0828 C 0 0 0 0 0 0 0.0360 1.3743 -0.0431 C 0 0 0 0 0 0 -1.1089 2.2662 -0.0814 C 0 0 0 0 0 0 -2.2644 1.8647 -0.1948 O 0 0 0 0 0 0 -0.7658 3.5648 0.0199 N 0 0 0 0 0 0 -1.5169 4.2332 -0.0009 H 0 0 0 0 0 0 0.4889 4.0773 0.1478 C 0 0 0 0 0 0 0.6383 5.2949 0.2283 O 0 0 0 0 0 0 0.0994 -0.0008 -0.1177 N 0 0 0 0 0 0 1.3836 -0.3022 -0.0375 C 0 0 0 0 0 0 2.2245 0.7251 0.0890 N 0 0 0 0 0 0 1.5297 -1.6764 -0.1077 N 0 0 0 0 0 0 0.1975 -2.2923 -0.1793 C 0 0 0 0 0 0 -0.8008 -1.1092 -0.2571 C 0 0 0 0 0 0 2.6577 -2.4258 -0.0717 C 0 0 0 0 0 0 2.6719 -3.7043 0.5357 C 0 0 0 0 0 0 3.8482 -4.4795 0.5530 C 0 0 0 0 0 0 5.0263 -3.9892 -0.0397 C 0 0 0 0 0 0 5.0246 -2.7214 -0.6496 C 0 0 0 0 0 0 3.8481 -1.9476 -0.6660 C 0 0 0 0 0 0 3.1640 4.3535 -0.5203 H 0 0 0 0 0 0 3.0168 4.2790 1.2379 H 0 0 0 0 0 0 3.6490 2.8996 0.3463 H 0 0 0 0 0 0 0.1173 -2.9401 -1.0534 H 0 0 0 0 0 0 -0.0028 -2.8877 0.7116 H 0 0 0 0 0 0 -1.5278 -1.1090 0.5555 H 0 0 0 0 0 0 -1.3107 -1.0497 -1.2191 H 0 0 0 0 0 0 1.7891 -4.1062 1.0074 H 0 0 0 0 0 0 3.8459 -5.4510 1.0248 H 0 0 0 0 0 0 5.9294 -4.5826 -0.0255 H 0 0 0 0 0 0 5.9253 -2.3381 -1.1060 H 0 0 0 0 0 0 3.8691 -0.9787 -1.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00364220 > -12.6529 > 0.000172501 > 1 > ZINC00364220-469 $$$$ ZINC00367726 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.2756 7.7230 -0.0954 C 0 0 0 0 0 0 8.2739 6.3030 -0.0746 O 0 0 0 0 0 0 7.0590 5.6548 -0.0511 C 0 0 0 0 0 0 7.0885 4.2471 -0.0308 C 0 0 0 0 0 0 5.8961 3.4978 -0.0060 C 0 0 0 0 0 0 4.6421 4.1494 -0.0010 C 0 0 0 0 0 0 4.6087 5.5636 -0.0214 C 0 0 0 0 0 0 5.8035 6.3102 -0.0461 C 0 0 0 0 0 0 3.3860 3.3480 0.0252 C 0 0 0 0 0 0 2.2508 3.9429 0.0297 N 0 0 0 0 0 0 1.0691 3.2008 0.0542 C 0 0 0 0 0 0 -0.1702 3.8714 0.0588 C 0 0 0 0 0 0 -1.3721 3.1377 0.0834 C 0 0 0 0 0 0 -1.3414 1.7307 0.1037 C 0 0 0 0 0 0 -0.1072 1.0530 0.0993 C 0 0 0 0 0 0 1.0948 1.7911 0.0746 C 0 0 0 0 0 0 2.4152 1.1210 0.0691 C 0 0 0 0 0 0 2.5530 -0.1028 0.0854 O 0 0 0 0 0 0 3.4818 1.9670 0.0443 O 0 0 0 0 0 0 -2.5117 1.0335 0.1274 O 0 0 0 0 0 0 9.3048 8.0812 -0.1126 H 0 0 0 0 0 0 7.7776 8.1093 -0.9858 H 0 0 0 0 0 0 7.7982 8.1354 0.7945 H 0 0 0 0 0 0 8.0413 3.7377 -0.0344 H 0 0 0 0 0 0 5.9617 2.4195 0.0090 H 0 0 0 0 0 0 3.6644 6.0896 -0.0181 H 0 0 0 0 0 0 5.7275 7.3866 -0.0610 H 0 0 0 0 0 0 -0.2033 4.9511 0.0433 H 0 0 0 0 0 0 -2.3197 3.6563 0.0868 H 0 0 0 0 0 0 -0.0707 -0.0269 0.1147 H 0 0 0 0 0 0 -2.3982 0.0958 0.1398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 M END > ZINC00367726 > -1.69246 > 5.87818e-05 > 1 > ZINC00367726-470 $$$$ ZINC00367872 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 0.1057 -2.4798 2.2859 C 0 0 0 0 0 0 0.7080 -2.9691 1.0076 C 0 0 0 0 0 0 0.9269 -4.2620 0.5808 C 0 0 0 0 0 0 1.5216 -4.2422 -0.6283 N 0 0 0 0 0 0 2.0420 -4.9845 -1.6665 C 0 0 0 0 0 0 2.1418 -6.4180 -1.8375 C 0 0 0 0 0 0 1.7351 -7.2168 -0.9988 O 0 0 0 0 0 0 2.7224 -6.7665 -3.0010 N 0 0 0 0 0 0 2.8225 -7.7511 -3.1814 H 0 0 0 0 0 0 3.1921 -5.9299 -3.9664 C 0 0 0 0 0 0 3.7022 -6.4019 -4.9822 O 0 0 0 0 0 0 3.0732 -4.5780 -3.7575 N 0 0 0 0 0 0 2.4778 -4.0765 -2.5659 C 0 0 0 0 0 0 2.2651 -2.7551 -2.1588 N 0 0 0 0 0 0 1.6876 -2.9361 -0.9929 C 0 0 0 0 0 0 1.1954 -2.1214 -0.0222 N 0 0 0 0 0 0 1.1860 -0.7086 -0.0475 C 0 0 0 0 0 0 -0.0159 -0.0014 0.1721 C 0 0 0 0 0 0 -0.0222 1.4071 0.1519 C 0 0 0 0 0 0 1.1714 2.1141 -0.0915 C 0 0 0 0 0 0 2.3711 1.4119 -0.3183 C 0 0 0 0 0 0 2.3787 0.0035 -0.2974 C 0 0 0 0 0 0 3.5634 -3.6385 -4.7667 C 0 0 0 0 0 0 -0.9415 -2.2112 2.1465 H 0 0 0 0 0 0 0.1525 -3.2473 3.0588 H 0 0 0 0 0 0 0.6341 -1.6026 2.6612 H 0 0 0 0 0 0 0.6998 -5.1968 1.0738 H 0 0 0 0 0 0 -0.9373 -0.5363 0.3482 H 0 0 0 0 0 0 -0.9441 1.9453 0.3180 H 0 0 0 0 0 0 1.1661 3.1946 -0.1107 H 0 0 0 0 0 0 3.2861 1.9521 -0.5133 H 0 0 0 0 0 0 3.3011 -0.5290 -0.4806 H 0 0 0 0 0 0 3.0656 -3.8119 -5.7215 H 0 0 0 0 0 0 3.3904 -2.5986 -4.4897 H 0 0 0 0 0 0 4.6361 -3.7672 -4.9151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00367872 > -8.39508 > 0.000112172 > 1 > ZINC00367872-471 $$$$ ZINC00369259 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5901 3.7402 -0.0090 C 0 0 0 0 0 0 1.2168 3.1016 0.0171 C 0 0 0 0 0 0 1.0858 1.7071 0.1733 C 0 0 0 0 0 0 -0.1921 1.1145 0.1949 C 0 0 0 0 0 0 -1.3526 1.9074 0.0593 C 0 0 0 0 0 0 -1.2141 3.3059 -0.0990 C 0 0 0 0 0 0 0.0632 3.8992 -0.1207 C 0 0 0 0 0 0 -2.6736 1.2595 0.0854 C 0 0 0 0 0 0 -3.7663 1.9257 -0.0371 N 0 0 0 0 0 0 -4.9307 1.2327 -0.0008 N 0 0 0 0 0 0 -6.1464 1.8005 -0.0590 C 0 0 0 0 0 0 -6.3268 3.0178 -0.0687 O 0 0 0 0 0 0 -7.2951 0.8669 -0.0373 C 0 0 0 0 0 0 -8.5576 1.1840 0.3713 C 0 0 0 0 0 0 -9.2644 -0.0429 0.2044 C 0 0 0 0 0 0 -8.5000 -1.0195 -0.2771 N 0 0 0 0 0 0 -7.2861 -0.4515 -0.4314 N 0 0 0 0 0 0 -6.5119 -0.9507 -0.8452 H 0 0 0 0 0 0 2.9610 3.7932 -1.0328 H 0 0 0 0 0 0 2.5566 4.7517 0.3969 H 0 0 0 0 0 0 3.3004 3.1642 0.5849 H 0 0 0 0 0 0 1.9644 1.0865 0.2769 H 0 0 0 0 0 0 -0.2720 0.0440 0.3166 H 0 0 0 0 0 0 -2.0877 3.9343 -0.2049 H 0 0 0 0 0 0 0.1501 4.9693 -0.2438 H 0 0 0 0 0 0 -2.7023 0.1764 0.2148 H 0 0 0 0 0 0 -4.8523 0.2367 0.1146 H 0 0 0 0 0 0 -8.9105 2.1395 0.7315 H 0 0 0 0 0 0 -10.3046 -0.2516 0.4116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00369259 > 26.0021 > 5.41898e-05 > 1 > ZINC00369259-472 $$$$ ZINC00377463 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.7505 6.4580 0.4253 C 0 0 0 0 0 0 -1.7208 5.7847 -0.3416 C 0 0 0 0 0 0 -1.7093 4.3781 -0.4179 C 0 0 0 0 0 0 -0.7237 3.6376 0.2666 C 0 0 0 0 0 0 0.2410 4.3156 1.0422 C 0 0 0 0 0 0 0.2294 5.7219 1.1186 C 0 0 0 0 0 0 -0.7363 2.2962 0.1904 N 0 0 0 0 0 0 0.2307 1.3425 -0.0760 C 0 0 0 0 0 0 -0.0657 0.0495 -0.2040 N 0 0 0 0 0 0 1.0713 -0.7180 -0.4714 C 0 0 0 0 0 0 2.2130 0.0261 -0.6243 C 0 0 0 0 0 0 1.9362 1.7181 -0.3157 S 0 0 0 0 0 0 3.5795 -0.4151 -0.9438 C 0 0 0 0 0 0 4.5692 0.1397 -0.4790 O 0 0 0 0 0 0 3.6898 -1.4710 -1.7615 N 0 0 0 0 0 0 2.6244 -1.9803 -2.6286 C 0 0 0 0 0 0 1.5265 -2.7906 -1.8983 C 0 0 0 0 0 0 0.9983 -2.2129 -0.5667 C 0 0 0 0 0 0 -0.7591 7.5371 0.4842 H 0 0 0 0 0 0 -2.4748 6.3467 -0.8729 H 0 0 0 0 0 0 -2.4580 3.8761 -1.0131 H 0 0 0 0 0 0 0.9913 3.7630 1.5885 H 0 0 0 0 0 0 0.9723 6.2338 1.7125 H 0 0 0 0 0 0 -1.6575 1.8979 0.1020 H 0 0 0 0 0 0 4.6330 -1.7846 -1.9331 H 0 0 0 0 0 0 2.1692 -1.1372 -3.1535 H 0 0 0 0 0 0 3.0755 -2.5971 -3.4066 H 0 0 0 0 0 0 0.6848 -2.8755 -2.5869 H 0 0 0 0 0 0 1.8645 -3.8133 -1.7280 H 0 0 0 0 0 0 1.5878 -2.6350 0.2480 H 0 0 0 0 0 0 -0.0203 -2.5629 -0.3942 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00377463 > -18.4842 > 0.00010108 > 1 > ZINC00377463-473 $$$$ ZINC00381897 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.7493 0.9241 -3.9179 C 0 0 0 0 0 0 7.5258 1.6382 -2.5808 C 0 0 0 0 0 0 7.6461 0.6918 -1.4717 N 0 0 2 0 0 0 7.2174 1.2319 0.0978 S 0 0 0 0 0 0 7.7644 2.5883 0.2455 O 0 0 0 0 0 0 7.5934 0.1570 1.0248 O 0 0 0 0 0 0 5.4310 1.3331 0.0153 C 0 0 0 0 0 0 4.6988 0.2147 -0.4484 C 0 0 0 0 0 0 3.2902 0.2768 -0.5471 C 0 0 0 0 0 0 2.6472 1.4731 -0.1779 C 0 0 0 0 0 0 3.3787 2.5776 0.2765 C 0 0 0 0 0 0 4.7810 2.5324 0.3806 C 0 0 0 0 0 0 2.4720 3.7488 0.6134 C 0 0 0 0 0 0 1.1169 3.1484 0.2816 C 0 0 0 0 0 0 1.2351 1.8307 -0.1744 C 0 0 0 0 0 0 0.0981 1.0870 -0.5367 C 0 0 0 0 0 0 -1.1692 1.7020 -0.4298 C 0 0 0 0 0 0 -1.2863 3.0350 0.0316 C 0 0 0 0 0 0 -0.1378 3.7733 0.3932 C 0 0 0 0 0 0 8.7448 0.4827 -3.9741 H 0 0 0 0 0 0 7.0187 0.1283 -4.0677 H 0 0 0 0 0 0 7.6511 1.6222 -4.7499 H 0 0 0 0 0 0 6.5359 2.0966 -2.5614 H 0 0 0 0 0 0 8.2515 2.4425 -2.4469 H 0 0 0 0 0 0 8.5731 0.2732 -1.4181 H 0 0 0 0 0 0 5.2311 -0.6839 -0.7244 H 0 0 0 0 0 0 2.7213 -0.5717 -0.8973 H 0 0 0 0 0 0 5.3515 3.3818 0.7272 H 0 0 0 0 0 0 2.6882 4.6156 -0.0116 H 0 0 0 0 0 0 2.5413 4.0180 1.6677 H 0 0 0 0 0 0 0.1915 0.0700 -0.8876 H 0 0 0 0 0 0 -2.0566 1.1494 -0.7021 H 0 0 0 0 0 0 -2.2627 3.4914 0.1084 H 0 0 0 0 0 0 -0.2226 4.7906 0.7465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00381897 > 14.6207 > 0.000110081 > 1 > 3_R_4_2_25 > 3_R_4_2_25 > ZINC00381897-474 $$$$ ZINC00382825 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.6025 3.0941 0.3391 C 0 0 0 0 0 0 -6.2057 2.5175 0.2390 C 0 0 0 0 0 0 -6.0067 1.1238 0.3115 C 0 0 0 0 0 0 -4.7079 0.5877 0.2154 C 0 0 0 0 0 0 -3.5965 1.4377 0.0449 C 0 0 0 0 0 0 -3.7968 2.8323 -0.0297 C 0 0 0 0 0 0 -5.0976 3.3719 0.0662 C 0 0 0 0 0 0 -2.6077 3.7044 -0.2113 C 0 0 0 0 0 0 -2.6838 4.9318 -0.2924 O 0 0 0 0 0 0 -1.4013 3.0552 -0.2862 O 0 0 0 0 0 0 -1.3138 1.6782 -0.2064 C 0 0 0 0 0 0 -2.3204 0.8788 -0.0476 N 0 0 0 0 0 0 -0.0105 1.2180 -0.3021 N 0 0 0 0 0 0 1.1889 1.8251 -0.3878 C 0 0 0 0 0 0 1.4348 2.8342 -1.3459 C 0 0 0 0 0 0 2.7019 3.4431 -1.4268 C 0 0 0 0 0 0 3.7331 3.0439 -0.5555 C 0 0 0 0 0 0 3.4958 2.0335 0.3958 C 0 0 0 0 0 0 2.2287 1.4238 0.4776 C 0 0 0 0 0 0 -8.0519 3.1642 -0.6516 H 0 0 0 0 0 0 -8.2395 2.4663 0.9627 H 0 0 0 0 0 0 -7.5811 4.0920 0.7784 H 0 0 0 0 0 0 -6.8481 0.4586 0.4404 H 0 0 0 0 0 0 -4.5661 -0.4818 0.2724 H 0 0 0 0 0 0 -5.2405 4.4420 0.0062 H 0 0 0 0 0 0 0.0887 0.2339 -0.1074 H 0 0 0 0 0 0 0.6556 3.1478 -2.0260 H 0 0 0 0 0 0 2.8816 4.2171 -2.1589 H 0 0 0 0 0 0 4.7050 3.5126 -0.6172 H 0 0 0 0 0 0 4.2866 1.7273 1.0653 H 0 0 0 0 0 0 2.0646 0.6545 1.2185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00382825 > 9.05254 > 0.000123426 > 1 > ZINC00382825-475 $$$$ ZINC00382826 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 9.9700 1.6972 0.5257 C 0 0 0 0 0 0 8.5606 2.2074 0.3073 C 0 0 0 0 0 0 7.6928 1.5333 -0.5751 C 0 0 0 0 0 0 6.3828 2.0072 -0.7788 C 0 0 0 0 0 0 5.9270 3.1577 -0.0979 C 0 0 0 0 0 0 6.8015 3.8357 0.7769 C 0 0 0 0 0 0 8.1118 3.3615 0.9804 C 0 0 0 0 0 0 4.6831 3.6381 -0.2888 N 0 0 0 0 0 0 3.4197 3.0707 -0.2519 C 0 0 0 0 0 0 2.3406 3.7737 -0.3901 N 0 0 0 0 0 0 1.1124 3.1123 -0.3322 C 0 0 0 0 0 0 -0.0758 3.8561 -0.4804 C 0 0 0 0 0 0 -1.3288 3.2153 -0.4265 C 0 0 0 0 0 0 -1.4046 1.8222 -0.2250 C 0 0 0 0 0 0 -0.2193 1.0739 -0.0742 C 0 0 0 0 0 0 1.0354 1.7184 -0.1285 C 0 0 0 0 0 0 2.3035 0.9595 0.0253 C 0 0 0 0 0 0 2.3366 -0.2597 0.2018 O 0 0 0 0 0 0 3.4534 1.7049 -0.0433 O 0 0 0 0 0 0 -2.7519 1.1332 -0.1640 C 0 0 0 0 0 0 10.6486 2.1427 -0.2020 H 0 0 0 0 0 0 10.3252 1.9475 1.5258 H 0 0 0 0 0 0 10.0125 0.6131 0.4167 H 0 0 0 0 0 0 8.0265 0.6503 -1.1008 H 0 0 0 0 0 0 5.7334 1.4805 -1.4633 H 0 0 0 0 0 0 6.4762 4.7184 1.3084 H 0 0 0 0 0 0 8.7699 3.8872 1.6573 H 0 0 0 0 0 0 4.6770 4.6460 -0.3003 H 0 0 0 0 0 0 -0.0284 4.9242 -0.6361 H 0 0 0 0 0 0 -2.2301 3.7999 -0.5404 H 0 0 0 0 0 0 -0.2673 0.0054 0.0839 H 0 0 0 0 0 0 -3.1188 1.1155 0.8624 H 0 0 0 0 0 0 -3.4839 1.6532 -0.7826 H 0 0 0 0 0 0 -2.6801 0.1054 -0.5212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00382826 > 6.92611 > 0.000110352 > 1 > ZINC00382826-476 $$$$ ZINC00382830 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 8.1362 6.8300 -0.0437 C 0 0 0 0 0 0 6.8930 5.9649 -0.0327 C 0 0 0 0 0 0 6.6202 5.1324 1.0719 C 0 0 0 0 0 0 5.4664 4.3256 1.0827 C 0 0 0 0 0 0 4.5768 4.3457 -0.0151 C 0 0 0 0 0 0 4.8529 5.1792 -1.1223 C 0 0 0 0 0 0 6.0076 5.9847 -1.1297 C 0 0 0 0 0 0 3.4086 3.5292 -0.0062 N 0 0 0 0 0 0 3.5076 2.2712 -0.5192 C 0 0 0 0 0 0 4.5453 1.7972 -0.9900 O 0 0 0 0 0 0 2.2651 1.4315 -0.4987 C 0 0 0 0 0 0 2.2431 0.1153 -1.0007 C 0 0 0 0 0 0 1.0352 -0.6045 -0.9435 C 0 0 0 0 0 0 -0.0930 0.0228 -0.3884 C 0 0 0 0 0 0 -0.0691 1.2835 0.0917 N 0 0 0 0 0 0 1.0885 1.9743 0.0372 C 0 0 0 0 0 0 1.1595 3.2860 0.5239 N 0 0 0 0 0 0 0.3172 3.6819 0.9104 H 0 0 0 0 0 0 2.2603 4.0573 0.5162 C 0 0 0 0 0 0 2.1875 5.1969 0.9763 O 0 0 0 0 0 0 8.9693 6.2848 -0.4878 H 0 0 0 0 0 0 7.9726 7.7397 -0.6222 H 0 0 0 0 0 0 8.4166 7.1222 0.9686 H 0 0 0 0 0 0 7.2942 5.1082 1.9159 H 0 0 0 0 0 0 5.2686 3.6930 1.9356 H 0 0 0 0 0 0 4.1823 5.2045 -1.9688 H 0 0 0 0 0 0 6.2097 6.6172 -1.9819 H 0 0 0 0 0 0 3.1303 -0.3367 -1.4213 H 0 0 0 0 0 0 0.9735 -1.6163 -1.3170 H 0 0 0 0 0 0 -1.0371 -0.4982 -0.3276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00382830 > -31.519 > 0.000149733 > 1 > ZINC00382830-477 $$$$ ZINC00384970 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.0737 8.1747 -2.5028 C 0 0 0 0 0 0 -4.1469 8.2670 -1.3377 C 0 0 0 0 0 0 -3.5766 7.3604 -0.4926 C 0 0 0 0 0 0 -2.8232 8.1175 0.4400 C 0 0 0 0 0 0 -2.8842 9.4052 0.1437 N 0 0 0 0 0 0 -3.7246 9.5105 -0.9776 O 0 0 0 0 0 0 -3.7840 5.8811 -0.4966 C 0 0 0 0 0 0 -4.8319 5.4086 -0.9314 O 0 0 0 0 0 0 -2.7301 5.1571 -0.0837 N 0 0 0 0 0 0 -2.6160 3.7430 0.0420 C 0 0 0 0 0 0 -3.7425 2.9300 0.3180 C 0 0 0 0 0 0 -3.6029 1.5403 0.4802 C 0 0 0 0 0 0 -2.3348 0.9434 0.3808 C 0 0 0 0 0 0 -1.2003 1.7360 0.1183 C 0 0 0 0 0 0 -1.3316 3.1408 -0.0528 C 0 0 0 0 0 0 -0.1677 3.9036 -0.3234 C 0 0 0 0 0 0 1.0937 3.2837 -0.4132 C 0 0 0 0 0 0 1.2115 1.8936 -0.2366 C 0 0 0 0 0 0 0.0658 1.1213 0.0272 C 0 0 0 0 0 0 -6.0476 7.7999 -2.1881 H 0 0 0 0 0 0 -5.2190 9.1501 -2.9672 H 0 0 0 0 0 0 -4.6790 7.4942 -3.2568 H 0 0 0 0 0 0 -2.2441 7.7898 1.2910 H 0 0 0 0 0 0 -1.8841 5.6689 0.0953 H 0 0 0 0 0 0 -4.7296 3.3575 0.4179 H 0 0 0 0 0 0 -4.4722 0.9329 0.6861 H 0 0 0 0 0 0 -2.2382 -0.1250 0.5091 H 0 0 0 0 0 0 -0.2158 4.9698 -0.4780 H 0 0 0 0 0 0 1.9733 3.8755 -0.6225 H 0 0 0 0 0 0 2.1793 1.4183 -0.3071 H 0 0 0 0 0 0 0.1642 0.0534 0.1581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00384970 > 4.19457 > 7.84024e-05 > 1 > ZINC00384970-478 $$$$ ZINC00384971 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.6605 3.5635 2.6059 C 0 0 0 0 0 0 0.3668 2.6149 1.4929 C 0 0 0 0 0 0 1.1302 1.8753 0.6372 C 0 0 0 0 0 0 0.2188 1.2118 -0.2229 C 0 0 0 0 0 0 -1.0272 1.4858 0.1267 N 0 0 0 0 0 0 -0.9438 2.3778 1.2093 O 0 0 0 0 0 0 2.6222 1.8501 0.5646 C 0 0 0 0 0 0 3.2692 2.8300 0.9267 O 0 0 0 0 0 0 3.1539 0.6784 0.1735 N 0 0 0 0 0 0 4.5206 0.3401 -0.0285 C 0 0 0 0 0 0 5.5391 1.2990 -0.2487 C 0 0 0 0 0 0 6.8689 0.8892 -0.4639 C 0 0 0 0 0 0 7.1975 -0.4804 -0.4704 C 0 0 0 0 0 0 8.5284 -0.8935 -0.6855 C 0 0 0 0 0 0 8.8494 -2.2650 -0.6930 C 0 0 0 0 0 0 7.8414 -3.2266 -0.4861 C 0 0 0 0 0 0 6.5103 -2.8189 -0.2709 C 0 0 0 0 0 0 6.1834 -1.4466 -0.2620 C 0 0 0 0 0 0 4.8530 -1.0321 -0.0469 C 0 0 0 0 0 0 1.1621 4.4540 2.2272 H 0 0 0 0 0 0 -0.2555 3.8768 3.1068 H 0 0 0 0 0 0 1.3118 3.0999 3.3464 H 0 0 0 0 0 0 0.4089 0.5543 -1.0586 H 0 0 0 0 0 0 2.5016 -0.0779 0.0557 H 0 0 0 0 0 0 5.3243 2.3572 -0.2637 H 0 0 0 0 0 0 7.6334 1.6347 -0.6263 H 0 0 0 0 0 0 9.3075 -0.1623 -0.8450 H 0 0 0 0 0 0 9.8701 -2.5789 -0.8576 H 0 0 0 0 0 0 8.0897 -4.2781 -0.4918 H 0 0 0 0 0 0 5.7453 -3.5648 -0.1124 H 0 0 0 0 0 0 4.0884 -1.7782 0.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00384971 > 4.11522 > 0.00014475 > 1 > ZINC00384971-479 $$$$ ZINC00385201 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.7304 -9.3657 0.5008 C 0 0 0 0 0 0 -3.1301 -8.8871 0.1622 C 0 0 0 0 0 0 -4.1864 -9.8178 0.0653 C 0 0 0 0 0 0 -5.4884 -9.3854 -0.2490 C 0 0 0 0 0 0 -5.7418 -8.0193 -0.4689 C 0 0 0 0 0 0 -4.6858 -7.0950 -0.3708 C 0 0 0 0 0 0 -3.3576 -7.5053 -0.0543 C 0 0 0 0 0 0 -2.4147 -6.4873 0.0137 N 0 0 0 0 0 0 -2.9852 -5.3000 -0.2488 C 0 0 0 0 0 0 -4.7248 -5.3513 -0.5962 S 0 0 0 0 0 0 -2.2289 -4.0974 -0.2707 N 0 0 0 0 0 0 -2.5715 -2.8083 0.1407 C 0 0 0 0 0 0 -1.4804 -2.0212 -0.1109 C 0 0 0 0 0 0 -0.5082 -2.8915 -0.6689 C 0 0 0 0 0 0 -0.9623 -4.1288 -0.7632 N 0 0 0 0 0 0 -1.3041 -0.5701 0.1365 C 0 0 0 0 0 0 -2.1718 0.1565 0.6257 O 0 0 0 0 0 0 -0.0875 -0.1345 -0.2351 O 0 0 0 0 0 0 0.2401 1.2333 -0.0624 C 0 0 0 0 0 0 -3.8118 -2.5057 0.6988 N 0 0 0 0 0 0 -1.0350 -9.0784 -0.2890 H 0 0 0 0 0 0 -1.3919 -8.9064 1.4302 H 0 0 0 0 0 0 -1.6871 -10.4485 0.6174 H 0 0 0 0 0 0 -4.0008 -10.8697 0.2317 H 0 0 0 0 0 0 -6.2918 -10.1064 -0.3223 H 0 0 0 0 0 0 -6.7371 -7.6773 -0.7131 H 0 0 0 0 0 0 0.4949 -2.6697 -1.0036 H 0 0 0 0 0 0 1.2558 1.4195 -0.4109 H 0 0 0 0 0 0 -0.4384 1.8701 -0.6315 H 0 0 0 0 0 0 0.1829 1.5164 0.9895 H 0 0 0 0 0 0 -4.0238 -1.5612 0.9952 H 0 0 0 0 0 0 -4.5572 -3.1689 0.8513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00385201 > 28.3908 > 6.7426e-05 > 1 > ZINC00385201-480 $$$$ ZINC00385618 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.4956 3.9435 -0.2661 C 0 0 0 0 0 0 1.1930 3.1944 -0.0762 C 0 0 0 0 0 0 1.2178 1.8152 0.2709 C 0 0 0 0 0 0 0.0163 1.0883 0.4518 C 0 0 0 0 0 0 -1.1856 1.7919 0.2714 C 0 0 0 0 0 0 -1.2124 3.1191 -0.0638 C 0 0 0 0 0 0 -0.0408 3.8705 -0.2513 C 0 0 0 0 0 0 -2.6360 3.5207 -0.1694 C 0 0 0 0 0 0 -3.0174 4.6563 -0.4577 O 0 0 0 0 0 0 -3.3782 2.4124 0.1086 N 0 0 0 0 0 0 -2.5917 1.3342 0.3838 C 0 0 0 0 0 0 -2.9259 0.1859 0.6791 O 0 0 0 0 0 0 -4.8110 2.3840 0.1085 C 0 0 0 0 0 0 -5.5548 3.4176 0.7299 C 0 0 0 0 0 0 -6.9625 3.3914 0.7262 C 0 0 0 0 0 0 -7.6461 2.3305 0.1029 C 0 0 0 0 0 0 -6.9200 1.2976 -0.5154 C 0 0 0 0 0 0 -5.5126 1.3225 -0.5145 C 0 0 0 0 0 0 -9.0085 2.2951 0.0925 O 0 0 0 0 0 0 2.8847 3.7734 -1.2703 H 0 0 0 0 0 0 2.3559 5.0164 -0.1298 H 0 0 0 0 0 0 3.2429 3.6084 0.4537 H 0 0 0 0 0 0 2.1644 1.3091 0.3990 H 0 0 0 0 0 0 0.0173 0.0399 0.7161 H 0 0 0 0 0 0 -0.0912 4.9173 -0.5181 H 0 0 0 0 0 0 -5.0556 4.2444 1.2151 H 0 0 0 0 0 0 -7.5058 4.1927 1.2044 H 0 0 0 0 0 0 -7.4444 0.4823 -0.9924 H 0 0 0 0 0 0 -4.9834 0.5140 -0.9987 H 0 0 0 0 0 0 -9.4110 3.0313 0.5256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00385618 > 49.53 > 0.000106381 > 1 > ZINC00385618-481 $$$$ ZINC00385619 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7044 3.4662 -3.2226 C 0 0 0 0 0 0 3.1050 2.6650 -2.1214 O 0 0 0 0 0 0 4.0082 1.6466 -2.3484 C 0 0 0 0 0 0 4.6264 1.4065 -3.6014 C 0 0 0 0 0 0 5.5369 0.3441 -3.7581 C 0 0 0 0 0 0 5.8419 -0.4906 -2.6683 C 0 0 0 0 0 0 5.2357 -0.2612 -1.4200 C 0 0 0 0 0 0 4.3215 0.8009 -1.2573 C 0 0 0 0 0 0 3.6756 1.0378 0.1040 C 0 0 0 0 0 0 2.2117 0.8903 0.1750 N 0 0 0 0 0 0 1.4796 1.6269 1.0426 C 0 0 0 0 0 0 1.8788 2.4160 1.8995 O 0 0 0 0 0 0 0.0561 1.3110 0.7871 C 0 0 0 0 0 0 -1.0975 1.8089 1.4143 C 0 0 0 0 0 0 -2.3401 1.3183 0.9512 C 0 0 0 0 0 0 -2.3970 0.3670 -0.0999 C 0 0 0 0 0 0 -1.2151 -0.1163 -0.7128 C 0 0 0 0 0 0 0.0126 0.3910 -0.2309 C 0 0 0 0 0 0 1.4268 0.1171 -0.6229 C 0 0 0 0 0 0 1.7685 -0.6959 -1.4848 O 0 0 0 0 0 0 -1.2997 -1.0159 -1.7045 N 0 0 0 0 0 0 1.9626 4.1912 -2.8880 H 0 0 0 0 0 0 3.5458 4.0231 -3.6368 H 0 0 0 0 0 0 2.2455 2.8637 -4.0079 H 0 0 0 0 0 0 4.4189 2.0230 -4.4619 H 0 0 0 0 0 0 6.0001 0.1682 -4.7178 H 0 0 0 0 0 0 6.5377 -1.3081 -2.7899 H 0 0 0 0 0 0 5.4719 -0.9103 -0.5897 H 0 0 0 0 0 0 3.9668 2.0433 0.4148 H 0 0 0 0 0 0 4.1139 0.3623 0.8389 H 0 0 0 0 0 0 -1.0312 2.5344 2.2134 H 0 0 0 0 0 0 -3.2566 1.6710 1.4016 H 0 0 0 0 0 0 -3.3630 0.0129 -0.4298 H 0 0 0 0 0 0 -0.4638 -1.3790 -2.1513 H 0 0 0 0 0 0 -2.1814 -1.3802 -2.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00385619 > 31.7866 > 0.000106999 > 1 > ZINC00385619-482 $$$$ ZINC00385933 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.7517 7.2762 0.0985 C 0 0 0 0 0 0 3.7270 6.1618 0.0496 C 0 0 0 0 0 0 4.1482 4.8153 0.0451 C 0 0 0 0 0 0 3.1988 3.7756 -0.0038 C 0 0 0 0 0 0 1.8228 4.0898 -0.0489 C 0 0 0 0 0 0 1.3934 5.4357 -0.0486 C 0 0 0 0 0 0 2.3506 6.4686 0.0006 C 0 0 0 0 0 0 0.8303 2.9918 -0.1005 C 0 0 0 0 0 0 1.1307 1.7431 -0.1333 N 0 0 0 0 0 0 -0.0001 0.9990 -0.2283 N 0 0 2 0 0 0 -1.1849 1.8440 -0.0681 C 0 0 2 0 0 0 -1.8158 1.6854 -0.9436 H 0 0 0 0 0 0 -0.6368 3.2662 -0.0888 C 0 0 0 0 0 0 -1.9994 1.5537 1.1917 C 0 0 0 0 0 0 -1.3436 1.2085 2.3958 C 0 0 0 0 0 0 -2.0831 0.9470 3.5647 C 0 0 0 0 0 0 -3.4871 1.0343 3.5411 C 0 0 0 0 0 0 -4.1495 1.3898 2.3511 C 0 0 0 0 0 0 -3.4113 1.6539 1.1792 C 0 0 0 0 0 0 -4.0742 2.0102 0.0403 O 0 0 0 0 0 0 5.0457 7.5609 -0.9120 H 0 0 0 0 0 0 4.3478 8.1560 0.6002 H 0 0 0 0 0 0 5.6440 6.9612 0.6403 H 0 0 0 0 0 0 5.2003 4.5718 0.0777 H 0 0 0 0 0 0 3.5321 2.7475 -0.0077 H 0 0 0 0 0 0 0.3464 5.6953 -0.0870 H 0 0 0 0 0 0 2.0226 7.4981 -0.0009 H 0 0 0 0 0 0 0.0040 0.0929 0.2289 H 0 0 0 0 0 0 -0.9328 3.8385 0.7911 H 0 0 0 0 0 0 -0.9438 3.8033 -0.9862 H 0 0 0 0 0 0 -0.2647 1.1543 2.4290 H 0 0 0 0 0 0 -1.5714 0.6841 4.4796 H 0 0 0 0 0 0 -4.0557 0.8349 4.4377 H 0 0 0 0 0 0 -5.2270 1.4602 2.3514 H 0 0 0 0 0 0 -5.0131 2.0297 0.1406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC00385933 > 11_R_10_14_13_12 > 22.0689 > 8.06384e-05 > 1 > 10_S_9_11_28 > 11_R_10_14_13_12 > 10_S_9_11_28 > 11_R_10_14_13_12 > ZINC00385933-483 $$$$ ZINC00387350 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3627 -3.9309 -1.6269 C 0 0 0 0 0 0 2.7918 -4.8009 -0.5765 N 0 3 0 0 0 0 2.7637 -6.1401 -0.8159 C 0 0 0 0 0 0 2.2492 -7.0426 0.1379 C 0 0 0 0 0 0 1.7565 -6.5397 1.3553 C 0 0 0 0 0 0 1.7863 -5.1512 1.5859 C 0 0 0 0 0 0 2.3096 -4.2842 0.5965 C 0 0 0 0 0 0 2.3283 -2.7831 0.8484 C 0 0 0 0 0 0 1.6529 -2.0841 -0.1838 O 0 0 0 0 0 0 1.6905 -0.7070 -0.1776 C 0 0 0 0 0 0 1.1657 -0.0547 -1.3104 C 0 0 0 0 0 0 1.1833 1.3495 -1.4044 C 0 0 0 0 0 0 1.7112 2.1303 -0.3563 C 0 0 0 0 0 0 2.2377 1.4830 0.7837 C 0 0 0 0 0 0 2.2252 0.0762 0.8764 C 0 0 0 0 0 0 1.7509 3.6244 -0.4936 C 0 0 0 0 0 0 1.8985 4.1672 -1.5804 O 0 0 0 0 0 0 1.5512 4.3256 0.6145 N 0 0 0 0 0 0 4.0273 -3.1969 -1.1722 H 0 0 0 0 0 0 3.9392 -4.5253 -2.3360 H 0 0 0 0 0 0 2.5424 -3.4370 -2.1485 H 0 0 0 0 0 0 3.1514 -6.4736 -1.7679 H 0 0 0 0 0 0 2.2290 -8.1086 -0.0591 H 0 0 0 0 0 0 1.3537 -7.2126 2.1038 H 0 0 0 0 0 0 1.3968 -4.7614 2.5193 H 0 0 0 0 0 0 3.3654 -2.4531 0.9310 H 0 0 0 0 0 0 1.8437 -2.5685 1.8025 H 0 0 0 0 0 0 0.7502 -0.6301 -2.1247 H 0 0 0 0 0 0 0.7905 1.8360 -2.2874 H 0 0 0 0 0 0 2.6715 2.0624 1.5860 H 0 0 0 0 0 0 2.6373 -0.3686 1.7691 H 0 0 0 0 0 0 1.3566 3.8625 1.4848 H 0 0 0 0 0 0 1.5418 5.3302 0.5331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 1 2 1 M END > ZINC00387350 > 8.81667 > 0.000122775 > 1 > ZINC00387350-484 $$$$ ZINC00387351 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2880 2.0539 -0.2860 C 0 0 0 0 0 0 -0.0817 1.2355 -0.1183 N 0 0 0 0 0 0 -0.0351 -0.1328 -0.0186 C 0 0 0 0 0 0 1.2827 -0.4698 0.1528 C 0 0 0 0 0 0 1.9914 0.7049 0.1494 N 0 3 0 0 0 0 1.1600 1.7475 -0.0287 C 0 0 0 0 0 0 1.5526 3.1957 -0.0765 C 0 0 0 0 0 0 1.7545 3.7033 1.2309 O 0 0 0 0 0 0 2.2199 4.9922 1.3669 C 0 0 0 0 0 0 2.4043 5.8969 0.2908 C 0 0 0 0 0 0 2.8999 7.1954 0.5280 C 0 0 0 0 0 0 3.2119 7.6147 1.8408 C 0 0 0 0 0 0 3.0338 6.7112 2.9080 C 0 0 0 0 0 0 2.5354 5.4161 2.6724 C 0 0 0 0 0 0 3.7772 8.9787 2.1115 C 0 0 0 0 0 0 4.5755 9.1779 3.0173 O 0 0 0 0 0 0 3.3146 9.9704 1.3617 N 0 0 0 0 0 0 3.4417 0.8491 0.3223 C 0 0 0 0 0 0 -1.3200 2.8229 0.4880 H 0 0 0 0 0 0 -1.2786 2.5215 -1.2717 H 0 0 0 0 0 0 -2.1764 1.4272 -0.1970 H 0 0 0 0 0 0 -0.9206 -0.7559 -0.0657 H 0 0 0 0 0 0 1.7548 -1.4362 0.2809 H 0 0 0 0 0 0 2.4640 3.2625 -0.6726 H 0 0 0 0 0 0 0.7675 3.7461 -0.5956 H 0 0 0 0 0 0 2.1834 5.6262 -0.7299 H 0 0 0 0 0 0 3.0586 7.8618 -0.3075 H 0 0 0 0 0 0 3.2866 7.0161 3.9149 H 0 0 0 0 0 0 2.4062 4.7415 3.5064 H 0 0 0 0 0 0 2.6044 9.8012 0.6715 H 0 0 0 0 0 0 3.6610 10.8972 1.5537 H 0 0 0 0 0 0 3.8885 1.1960 -0.6104 H 0 0 0 0 0 0 3.6471 1.5671 1.1185 H 0 0 0 0 0 0 3.8798 -0.1126 0.5928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M CHG 1 5 1 M END > ZINC00387351 > 13.0021 > 8.64794e-05 > 1 > ZINC00387351-485 $$$$ ZINC00387427 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5448 1.6878 -2.0327 C 0 0 0 0 0 0 0.5077 0.2059 -2.3761 C 0 0 0 0 0 0 0.7455 -0.1556 -3.5241 O 0 0 0 0 0 0 0.1933 -0.6248 -1.3697 N 0 0 0 0 0 0 0.0800 -2.0425 -1.3997 C 0 0 0 0 0 0 0.6641 -2.8665 -2.3877 C 0 0 0 0 0 0 0.4889 -4.2581 -2.2985 C 0 0 0 0 0 0 -0.2597 -4.7914 -1.2293 C 0 0 0 0 0 0 -0.7955 -4.0053 -0.2747 N 0 0 0 0 0 0 -0.6315 -2.6736 -0.3638 C 0 0 0 0 0 0 -0.4400 -6.1852 -1.1195 N 0 0 0 0 0 0 -0.7229 -6.9383 -2.1999 C 0 0 0 0 0 0 -0.8782 -8.2439 -1.9865 N 0 0 0 0 0 0 -0.6943 -8.3246 -0.6142 C 0 0 0 0 0 0 -0.4250 -7.0476 -0.0327 C 0 0 0 0 0 0 -0.2129 -6.8959 1.3510 C 0 0 0 0 0 0 -0.2627 -8.0329 2.1823 C 0 0 0 0 0 0 -0.5220 -9.3038 1.6267 C 0 0 0 0 0 0 -0.7367 -9.4474 0.2386 C 0 0 0 0 0 0 -0.4380 2.0316 -1.7108 H 0 0 0 0 0 0 1.2661 1.8807 -1.2387 H 0 0 0 0 0 0 0.8385 2.2712 -2.9061 H 0 0 0 0 0 0 -0.0488 -0.1813 -0.4969 H 0 0 0 0 0 0 1.2548 -2.4695 -3.1987 H 0 0 0 0 0 0 0.9468 -4.8951 -3.0404 H 0 0 0 0 0 0 -1.0861 -2.0909 0.4242 H 0 0 0 0 0 0 -0.8242 -6.5164 -3.1902 H 0 0 0 0 0 0 -0.0241 -5.9141 1.7595 H 0 0 0 0 0 0 -0.1045 -7.9317 3.2479 H 0 0 0 0 0 0 -0.5599 -10.1734 2.2686 H 0 0 0 0 0 0 -0.9387 -10.4172 -0.1888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00387427 > -37.4502 > 9.52496e-05 > 1 > ZINC00387427-486 $$$$ ZINC00387484 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2884 -0.1325 0.4602 C 0 0 0 0 0 0 -0.1049 1.3670 0.6453 C 0 0 0 0 0 0 0.8886 1.7936 1.2250 O 0 0 0 0 0 0 -1.0836 2.1553 0.1684 N 0 0 0 0 0 0 -1.1372 3.5754 0.2155 C 0 0 0 0 0 0 0.0189 4.3936 0.1498 C 0 0 0 0 0 0 -0.1153 5.7950 0.2040 C 0 0 0 0 0 0 -1.4193 6.3465 0.3137 C 0 0 0 0 0 0 -2.5233 5.6095 0.3566 N 0 0 0 0 0 0 -2.3931 4.2155 0.3011 C 0 0 0 0 0 0 -3.6222 6.4415 0.4537 C 0 0 0 0 0 0 -4.9746 6.1123 0.5247 C 0 0 0 0 0 0 -5.8795 7.1922 0.6168 C 0 0 0 0 0 0 -5.4336 8.5318 0.6355 C 0 0 0 0 0 0 -4.0615 8.8531 0.5638 C 0 0 0 0 0 0 -3.1866 7.7741 0.4742 C 0 0 0 0 0 0 -1.7922 7.6350 0.3857 N 0 3 0 0 0 0 -0.8659 8.7751 0.3779 C 0 0 0 0 0 0 -0.5216 9.2412 -1.0445 C 0 0 0 0 0 0 0.3915 10.3051 -0.9294 O 0 0 0 0 0 0 0.5823 -0.6692 0.8396 H 0 0 0 0 0 0 -1.1640 -0.4852 1.0053 H 0 0 0 0 0 0 -0.4029 -0.3821 -0.5947 H 0 0 0 0 0 0 -1.8873 1.6670 -0.1975 H 0 0 0 0 0 0 1.0080 3.9626 0.0634 H 0 0 0 0 0 0 0.7648 6.4216 0.1641 H 0 0 0 0 0 0 -3.3062 3.6389 0.3453 H 0 0 0 0 0 0 -5.3307 5.0916 0.5124 H 0 0 0 0 0 0 -6.9415 6.9909 0.6756 H 0 0 0 0 0 0 -6.1619 9.3292 0.7084 H 0 0 0 0 0 0 -3.7251 9.8807 0.5799 H 0 0 0 0 0 0 -1.3194 9.5898 0.9447 H 0 0 0 0 0 0 0.0360 8.4957 0.9248 H 0 0 0 0 0 0 -0.0679 8.4392 -1.6294 H 0 0 0 0 0 0 -1.4121 9.5811 -1.5763 H 0 0 0 0 0 0 0.6192 10.6404 -1.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 17 1 M END > ZINC00387484 > 42.9072 > 0.000104894 > 1 > ZINC00387484-487 $$$$ ZINC00389470 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6497 3.1796 0.2085 C 0 0 0 0 0 0 -2.4312 3.8804 0.0121 O 0 0 0 0 0 0 -1.2497 3.1689 0.0451 C 0 0 0 0 0 0 -1.1816 1.7720 0.2665 C 0 0 0 0 0 0 0.0589 1.1107 0.2878 C 0 0 0 0 0 0 1.2591 1.8229 0.0924 C 0 0 0 0 0 0 1.1879 3.2143 -0.1306 C 0 0 0 0 0 0 -0.0546 3.8962 -0.1548 C 0 0 0 0 0 0 -0.1758 5.2546 -0.3659 O 0 0 0 0 0 0 1.0054 6.0231 -0.5359 C 0 0 0 0 0 0 2.5606 1.1303 0.1159 C 0 0 0 0 0 0 3.0551 0.2140 1.0937 C 0 0 0 0 0 0 4.2594 -0.2212 0.7395 N 0 0 0 0 0 0 4.5866 0.4173 -0.4640 O 0 0 0 0 0 0 3.5536 1.2183 -0.8147 C 0 0 0 0 0 0 3.6787 1.9236 -1.9962 N 0 0 0 0 0 0 2.4538 -0.2605 2.3484 C 0 0 0 0 0 0 1.6625 0.6011 3.1408 C 0 0 0 0 0 0 1.0783 0.1411 4.3374 C 0 0 0 0 0 0 1.2836 -1.1872 4.7558 C 0 0 0 0 0 0 2.0750 -2.0532 3.9777 C 0 0 0 0 0 0 2.6571 -1.5906 2.7808 C 0 0 0 0 0 0 -3.8045 2.4246 -0.5634 H 0 0 0 0 0 0 -3.6842 2.7073 1.1911 H 0 0 0 0 0 0 -4.4805 3.8827 0.1522 H 0 0 0 0 0 0 -2.0700 1.1808 0.4227 H 0 0 0 0 0 0 0.0830 0.0434 0.4565 H 0 0 0 0 0 0 2.1143 3.7481 -0.2763 H 0 0 0 0 0 0 0.7349 7.0697 -0.6754 H 0 0 0 0 0 0 1.6499 5.9640 0.3421 H 0 0 0 0 0 0 1.5633 5.7071 -1.4183 H 0 0 0 0 0 0 2.8921 2.3879 -2.4233 H 0 0 0 0 0 0 4.4647 1.7574 -2.6060 H 0 0 0 0 0 0 1.5041 1.6246 2.8331 H 0 0 0 0 0 0 0.4750 0.8094 4.9351 H 0 0 0 0 0 0 0.8378 -1.5405 5.6748 H 0 0 0 0 0 0 2.2382 -3.0721 4.2983 H 0 0 0 0 0 0 3.2651 -2.2597 2.1883 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 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 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 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00389470 > 17.0231 > 9.23927e-05 > 1 > ZINC00389470-488 $$$$ ZINC00389917 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.8254 8.3540 0.5623 C 0 0 0 0 0 0 3.5583 7.5311 0.4548 C 0 0 0 0 0 0 2.3202 8.0839 0.8349 C 0 0 0 0 0 0 1.1439 7.3153 0.7350 C 0 0 0 0 0 0 1.1761 5.9842 0.2579 C 0 0 0 0 0 0 2.4282 5.4450 -0.1186 C 0 0 0 0 0 0 3.6093 6.2072 -0.0224 C 0 0 0 0 0 0 -0.0602 5.1758 0.1682 C 0 0 0 0 0 0 -0.0635 3.7878 0.3796 C 0 0 0 0 0 0 -1.2748 3.0703 0.2931 C 0 0 0 0 0 0 -2.4648 3.7838 -0.0173 C 0 0 0 0 0 0 -3.7339 3.1609 -0.1444 C 0 0 0 0 0 0 -4.8783 3.9162 -0.4596 C 0 0 0 0 0 0 -4.7708 5.3024 -0.6552 C 0 0 0 0 0 0 -3.5151 5.9231 -0.5350 C 0 0 0 0 0 0 -2.3572 5.1862 -0.2191 C 0 0 0 0 0 0 -1.1878 5.8465 -0.1285 N 0 0 0 0 0 0 -1.2368 1.5917 0.5456 C 0 0 0 0 0 0 -2.0562 0.9998 1.2369 O 0 0 0 0 0 0 -0.2413 0.9551 -0.0563 N 0 0 0 0 0 0 5.2728 8.2285 1.5484 H 0 0 0 0 0 0 5.5545 8.0480 -0.1884 H 0 0 0 0 0 0 4.6147 9.4134 0.4127 H 0 0 0 0 0 0 2.2635 9.0977 1.2042 H 0 0 0 0 0 0 0.1994 7.7499 1.0295 H 0 0 0 0 0 0 2.4868 4.4368 -0.4987 H 0 0 0 0 0 0 4.5525 5.7715 -0.3190 H 0 0 0 0 0 0 0.8507 3.2875 0.6619 H 0 0 0 0 0 0 -3.8583 2.0984 0.0008 H 0 0 0 0 0 0 -5.8404 3.4292 -0.5481 H 0 0 0 0 0 0 -5.6465 5.8880 -0.8963 H 0 0 0 0 0 0 -3.4227 6.9872 -0.6858 H 0 0 0 0 0 0 -0.1664 -0.0406 0.0653 H 0 0 0 0 0 0 0.3802 1.4819 -0.6463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00389917 > -57.5663 > 0.000105282 > 1 > ZINC00389917-489 $$$$ ZINC00389940 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1346 1.0787 -0.0059 C 0 0 0 0 0 0 -0.6180 1.5412 1.2249 C 0 0 0 0 0 0 -0.3217 2.7930 1.8048 C 0 0 0 0 0 0 -1.0226 3.2259 2.9471 C 0 0 0 0 0 0 -2.0212 2.3993 3.5017 C 0 0 0 0 0 0 -2.3253 1.1367 2.9349 C 0 0 0 0 0 0 -1.6177 0.7201 1.7903 C 0 0 0 0 0 0 -3.2766 0.3026 3.4551 O 0 0 0 0 0 0 -2.7495 2.8937 4.6843 C 0 0 0 0 0 0 -4.1927 3.2466 4.6820 C 0 0 0 0 0 0 -4.9866 3.1475 3.5157 C 0 0 0 0 0 0 -6.3534 3.4861 3.5540 C 0 0 0 0 0 0 -6.9383 3.9310 4.7545 C 0 0 0 0 0 0 -6.1552 4.0411 5.9195 C 0 0 0 0 0 0 -4.7848 3.7027 5.8869 C 0 0 0 0 0 0 -3.9314 3.8252 7.1179 C 0 0 0 0 0 0 -4.3777 4.2075 8.1963 O 0 0 0 0 0 0 -2.6419 3.4814 6.9393 N 0 0 0 0 0 0 -2.0241 3.5502 7.7339 H 0 0 0 0 0 0 -2.0571 3.0305 5.7720 N 0 0 0 0 0 0 -0.3848 1.4016 -0.9085 H 0 0 0 0 0 0 0.2159 -0.0086 -0.0271 H 0 0 0 0 0 0 1.1443 1.4903 -0.0242 H 0 0 0 0 0 0 0.4426 3.4259 1.3766 H 0 0 0 0 0 0 -0.7953 4.1852 3.3899 H 0 0 0 0 0 0 -1.8445 -0.2398 1.3490 H 0 0 0 0 0 0 -3.6260 0.6005 4.2821 H 0 0 0 0 0 0 -4.5595 2.8101 2.5820 H 0 0 0 0 0 0 -6.9540 3.4047 2.6593 H 0 0 0 0 0 0 -7.9870 4.1914 4.7825 H 0 0 0 0 0 0 -6.6040 4.3882 6.8402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00389940 > 38.814 > 0.000127452 > 1 > ZINC00389940-490 $$$$ ZINC00389940 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1295 1.1113 -0.0186 C 0 0 0 0 0 0 -0.6325 1.5540 1.2136 C 0 0 0 0 0 0 -0.3684 2.8070 1.7988 C 0 0 0 0 0 0 -1.0829 3.2131 2.9418 C 0 0 0 0 0 0 -2.0707 2.3845 3.5185 C 0 0 0 0 0 0 -2.3161 1.1163 2.9333 C 0 0 0 0 0 0 -1.6084 0.7133 1.7840 C 0 0 0 0 0 0 -3.2348 0.2517 3.4590 O 0 0 0 0 0 0 -2.8180 2.8707 4.6944 C 0 0 0 0 0 0 -4.1902 3.2288 4.6615 C 0 0 0 0 0 0 -4.9785 3.1534 3.4878 C 0 0 0 0 0 0 -6.3386 3.5184 3.5228 C 0 0 0 0 0 0 -6.9214 3.9595 4.7264 C 0 0 0 0 0 0 -6.1465 4.0429 5.9012 C 0 0 0 0 0 0 -4.7763 3.6818 5.8696 C 0 0 0 0 0 0 -3.9437 3.7463 7.0123 C 0 0 0 0 0 0 -4.4333 4.2054 8.1975 O 0 0 0 0 0 0 -2.6444 3.3827 6.9730 N 0 0 0 0 0 0 -5.2167 4.7093 8.0693 H 0 0 0 0 0 0 -2.0908 2.9539 5.8340 N 0 0 0 0 0 0 -0.3961 1.4265 -0.9202 H 0 0 0 0 0 0 0.2333 0.0260 -0.0430 H 0 0 0 0 0 0 1.1304 1.5438 -0.0345 H 0 0 0 0 0 0 0.3813 3.4612 1.3766 H 0 0 0 0 0 0 -0.8746 4.1755 3.3868 H 0 0 0 0 0 0 -1.8131 -0.2538 1.3474 H 0 0 0 0 0 0 -3.4352 0.4205 4.3681 H 0 0 0 0 0 0 -4.5461 2.8068 2.5592 H 0 0 0 0 0 0 -6.9390 3.4537 2.6254 H 0 0 0 0 0 0 -7.9688 4.2289 4.7456 H 0 0 0 0 0 0 -6.6238 4.3645 6.8125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 M END > ZINC00389940 > 42.8848 > 0.000210372 > 1 > ZINC00389940-491 $$$$ ZINC00390125 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.3801 8.9777 0.1404 C 0 0 0 0 0 0 -3.2319 7.9914 0.0884 C 0 0 0 0 0 0 -2.2607 7.9790 1.1102 C 0 0 0 0 0 0 -1.1947 7.0596 1.0603 C 0 0 0 0 0 0 -1.0930 6.1433 -0.0065 C 0 0 0 0 0 0 -2.0596 6.1662 -1.0333 C 0 0 0 0 0 0 -3.1271 7.0836 -0.9852 C 0 0 0 0 0 0 0.0343 5.2130 -0.0587 C 0 0 0 0 0 0 1.3509 5.5918 -0.1394 C 0 0 0 0 0 0 2.4373 4.2327 -0.1910 S 0 0 0 0 0 0 1.1054 3.1178 -0.0876 C 0 0 0 0 0 0 -0.0970 3.7813 -0.0197 C 0 0 0 0 0 0 -1.3180 2.9230 0.0973 C 0 0 0 0 0 0 -2.4662 3.3654 0.1781 O 0 0 0 0 0 0 -1.0599 1.5910 0.1122 N 0 0 0 0 0 0 0.2396 1.0521 0.0175 C 0 0 0 0 0 0 1.3306 1.7574 -0.0773 N 0 0 0 0 0 0 -2.1326 0.7035 0.2266 N 0 0 0 0 0 0 -4.1141 9.8927 -0.3890 H 0 0 0 0 0 0 -5.2732 8.5583 -0.3237 H 0 0 0 0 0 0 -4.6269 9.2349 1.1708 H 0 0 0 0 0 0 -2.3287 8.6719 1.9362 H 0 0 0 0 0 0 -0.4543 7.0536 1.8468 H 0 0 0 0 0 0 -1.9866 5.4719 -1.8574 H 0 0 0 0 0 0 -3.8641 7.0837 -1.7749 H 0 0 0 0 0 0 1.7446 6.5963 -0.1833 H 0 0 0 0 0 0 0.2641 -0.0392 0.0313 H 0 0 0 0 0 0 -2.3045 0.5310 1.2150 H 0 0 0 0 0 0 -2.9578 1.1851 -0.1328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00390125 > 19.1347 > 0.000139054 > 1 > ZINC00390125-492 $$$$ ZINC00392319 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.6210 6.7789 0.7564 C 0 0 0 0 0 0 0.8062 5.5435 0.4317 C 0 0 0 0 0 0 -0.6182 5.5751 0.5632 C 0 0 0 0 0 0 -1.3738 4.4558 0.2705 C 0 0 0 0 0 0 -0.6487 3.3555 -0.1423 N 0 3 0 0 0 0 0.7303 3.3164 -0.2723 C 0 0 0 0 0 0 1.4336 4.4338 0.0242 N 0 0 0 0 0 0 1.1865 2.1269 -0.6906 N 0 0 0 0 0 0 0.0351 1.4026 -0.8236 C 0 0 0 0 0 0 -1.0982 2.1395 -0.4919 N 0 0 0 0 0 0 -2.3906 1.5854 -0.5585 C 0 0 0 0 0 0 -2.9348 0.9355 0.5682 C 0 0 0 0 0 0 -4.2324 0.3942 0.5028 C 0 0 0 0 0 0 -4.9817 0.4957 -0.6853 C 0 0 0 0 0 0 -4.4298 1.1331 -1.8133 C 0 0 0 0 0 0 -3.1327 1.6763 -1.7539 C 0 0 0 0 0 0 -0.0409 0.0807 -1.2388 N 0 0 0 0 0 0 -2.8897 4.4373 0.3939 C 0 0 0 0 0 0 1.3311 7.6124 0.1155 H 0 0 0 0 0 0 1.4743 7.0765 1.7953 H 0 0 0 0 0 0 2.6874 6.5994 0.6082 H 0 0 0 0 0 0 -1.1093 6.4887 0.8966 H 0 0 0 0 0 0 -2.3706 0.8337 1.4842 H 0 0 0 0 0 0 -4.6528 -0.1092 1.3619 H 0 0 0 0 0 0 -5.9757 0.0727 -0.7355 H 0 0 0 0 0 0 -5.0014 1.1957 -2.7285 H 0 0 0 0 0 0 -2.7218 2.1479 -2.6350 H 0 0 0 0 0 0 0.7935 -0.4408 -1.4763 H 0 0 0 0 0 0 -0.9364 -0.3855 -1.3112 H 0 0 0 0 0 0 -3.3527 4.2169 -0.5683 H 0 0 0 0 0 0 -3.2095 3.6811 1.1112 H 0 0 0 0 0 0 -3.2757 5.3984 0.7334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 5 1 M END > ZINC00392319 > 15.1405 > 0.000167153 > 1 > ZINC00392319-493 $$$$ ZINC00392658 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.6671 -3.2064 -0.0043 C 0 0 0 0 0 0 -1.5416 -2.1074 -0.3789 N 0 0 0 0 0 0 -2.5944 -2.1487 -1.2032 C 0 0 0 0 0 0 -3.0254 -3.1924 -2.0410 C 0 0 0 0 0 0 -4.1895 -2.9829 -2.8153 C 0 0 0 0 0 0 -4.8944 -1.7560 -2.7391 C 0 0 0 0 0 0 -4.4455 -0.7207 -1.8876 C 0 0 0 0 0 0 -3.2839 -0.9485 -1.1289 C 0 0 0 0 0 0 -2.6726 -0.1390 -0.2567 N 0 0 0 0 0 0 -1.5370 -0.8375 0.3560 C 0 0 2 0 0 0 -0.2205 -0.0744 0.2477 C 0 0 0 0 0 0 0.2527 0.2771 -1.0342 C 0 0 0 0 0 0 1.4614 0.9807 -1.1825 C 0 0 0 0 0 0 2.2083 1.3394 -0.0469 C 0 0 0 0 0 0 1.7464 0.9944 1.2368 C 0 0 0 0 0 0 0.5350 0.2888 1.3906 C 0 0 0 0 0 0 0.1149 -0.0308 2.6505 O 0 0 0 0 0 0 1.9148 1.3182 -2.4219 O 0 0 0 0 0 0 -3.1576 1.1282 0.2648 C 0 0 0 0 0 0 -1.2511 -4.0601 0.3403 H 0 0 0 0 0 0 -0.0640 -3.5180 -0.8573 H 0 0 0 0 0 0 0.0082 -2.9094 0.7992 H 0 0 0 0 0 0 -2.4834 -4.1242 -2.0915 H 0 0 0 0 0 0 -4.5442 -3.7665 -3.4689 H 0 0 0 0 0 0 -5.7836 -1.6095 -3.3349 H 0 0 0 0 0 0 -4.9772 0.2161 -1.8220 H 0 0 0 0 0 0 -1.7732 -1.0381 1.4023 H 0 0 0 0 0 0 -0.3355 -0.0075 -1.8940 H 0 0 0 0 0 0 3.1364 1.8798 -0.1618 H 0 0 0 0 0 0 2.3340 1.2786 2.0965 H 0 0 0 0 0 0 0.7011 0.2638 3.3302 H 0 0 0 0 0 0 1.3390 1.0303 -3.1136 H 0 0 0 0 0 0 -2.5177 1.4868 1.0722 H 0 0 0 0 0 0 -3.1671 1.8826 -0.5220 H 0 0 0 0 0 0 -4.1695 1.0192 0.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00392658 > 10.2348 > 5.3689e-05 > 1 > 10_ANS_2_9_11_27 > 10_ANS_2_9_11_27 > ZINC00392658-494 $$$$ ZINC00393815 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3261 1.6350 -0.3802 C 0 0 0 0 0 0 0.4973 0.1583 -0.0510 C 0 0 0 0 0 0 0.8557 -0.1652 1.0776 O 0 0 0 0 0 0 0.2490 -0.6967 -1.0581 N 0 0 0 0 0 0 0.3123 -2.1175 -1.0735 C 0 0 0 0 0 0 0.2867 -2.9191 0.1021 C 0 0 0 0 0 0 0.3330 -4.3282 0.0211 C 0 0 0 0 0 0 0.3979 -4.9261 -1.2478 C 0 0 0 0 0 0 0.4132 -4.1452 -2.4066 C 0 0 0 0 0 0 0.3673 -2.7419 -2.3428 C 0 0 0 0 0 0 0.4827 -5.0053 -3.6571 C 0 0 0 0 0 0 0.5038 -6.3906 -3.0359 C 0 0 0 0 0 0 0.4540 -6.3278 -1.6397 C 0 0 0 0 0 0 0.4622 -7.5001 -0.8644 C 0 0 0 0 0 0 0.5223 -8.7452 -1.5282 C 0 0 0 0 0 0 0.5737 -8.8071 -2.9417 C 0 0 0 0 0 0 0.5640 -7.6222 -3.7111 C 0 0 0 0 0 0 0.6315 -9.9965 -3.5539 N 0 0 0 0 0 0 1.0241 1.9372 -1.1607 H 0 0 0 0 0 0 -0.6910 1.8389 -0.7145 H 0 0 0 0 0 0 0.5208 2.2445 0.5029 H 0 0 0 0 0 0 0.0271 -0.2652 -1.9399 H 0 0 0 0 0 0 0.2239 -2.4742 1.0836 H 0 0 0 0 0 0 0.3160 -4.9314 0.9165 H 0 0 0 0 0 0 0.3809 -2.1621 -3.2537 H 0 0 0 0 0 0 -0.3951 -4.8653 -4.2882 H 0 0 0 0 0 0 1.3919 -4.8103 -4.2262 H 0 0 0 0 0 0 0.4230 -7.4498 0.2132 H 0 0 0 0 0 0 0.5276 -9.6512 -0.9406 H 0 0 0 0 0 0 0.6006 -7.6510 -4.7899 H 0 0 0 0 0 0 0.7627 -10.0682 -4.5521 H 0 0 0 0 0 0 0.7306 -10.8522 -3.0274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00393815 > 10.1637 > 9.4639e-05 > 1 > ZINC00393815-495 $$$$ ZINC00394190 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7374 -5.0299 -0.0310 C 0 0 0 0 0 0 0.3951 -4.3337 -0.0142 C 0 0 0 0 0 0 -0.8081 -5.0520 -0.0028 C 0 0 0 0 0 0 -1.9830 -4.2879 0.0125 C 0 0 0 0 0 0 -1.9515 -2.9453 0.0128 N 0 0 0 0 0 0 -0.7607 -2.3662 0.0012 C 0 0 0 0 0 0 0.4179 -2.9897 -0.0119 N 0 0 0 0 0 0 -0.7985 -0.9881 0.0033 N 0 0 0 0 0 0 0.2051 -0.0259 -0.0059 C 0 0 0 0 0 0 1.5018 -0.3651 -0.0198 N 0 0 0 0 0 0 1.7819 -1.3394 -0.0240 H 0 0 0 0 0 0 2.2361 0.8051 -0.0259 C 0 0 0 0 0 0 3.6095 1.1072 -0.0398 C 0 0 0 0 0 0 4.0085 2.4592 -0.0423 C 0 0 0 0 0 0 3.0390 3.4852 -0.0309 C 0 0 0 0 0 0 1.6626 3.1697 -0.0170 C 0 0 0 0 0 0 1.2374 1.8245 -0.0143 C 0 0 0 0 0 0 -0.0400 1.2829 -0.0017 N 0 0 0 0 0 0 -3.3498 -4.9349 0.0211 C 0 0 0 0 0 0 2.2851 -4.7677 -0.9361 H 0 0 0 0 0 0 2.3300 -4.7256 0.8317 H 0 0 0 0 0 0 1.6217 -6.1131 -0.0019 H 0 0 0 0 0 0 -0.8314 -6.1319 -0.0066 H 0 0 0 0 0 0 -1.7357 -0.6244 0.0133 H 0 0 0 0 0 0 4.3460 0.3184 -0.0485 H 0 0 0 0 0 0 5.0602 2.7130 -0.0529 H 0 0 0 0 0 0 3.3520 4.5204 -0.0329 H 0 0 0 0 0 0 0.9185 3.9506 -0.0083 H 0 0 0 0 0 0 -3.7102 -5.0598 -0.9997 H 0 0 0 0 0 0 -3.3140 -5.9132 0.4998 H 0 0 0 0 0 0 -4.0649 -4.3169 0.5648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00394190 > -112.389 > 0.00014742 > 1 > ZINC00394190-496 $$$$ ZINC00394190 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7236 -5.0549 -0.0454 C 0 0 0 0 0 0 0.3907 -4.3395 -0.0218 C 0 0 0 0 0 0 -0.8205 -5.0440 -0.0097 C 0 0 0 0 0 0 -1.9940 -4.2775 0.0115 C 0 0 0 0 0 0 -1.9506 -2.9319 0.0165 N 0 0 0 0 0 0 -0.7557 -2.3783 0.0033 C 0 0 0 0 0 0 0.4247 -2.9904 -0.0154 N 0 0 0 0 0 0 -0.7695 -1.0058 0.0097 N 0 0 0 0 0 0 0.2031 -0.0774 0.0003 C 0 0 0 0 0 0 1.5296 -0.3511 -0.0195 N 0 0 0 0 0 0 1.8657 -1.3126 -0.0287 H 0 0 0 0 0 0 2.2378 0.8472 -0.0240 C 0 0 0 0 0 0 3.6041 1.1119 -0.0419 C 0 0 0 0 0 0 3.9844 2.4715 -0.0410 C 0 0 0 0 0 0 3.0241 3.5052 -0.0228 C 0 0 0 0 0 0 1.6396 3.2270 -0.0047 C 0 0 0 0 0 0 1.2726 1.8835 -0.0057 C 0 0 0 0 0 0 -3.3623 -4.9229 0.0220 C 0 0 0 0 0 0 2.2475 -4.8488 -0.9787 H 0 0 0 0 0 0 2.3484 -4.7246 0.7845 H 0 0 0 0 0 0 1.5928 -6.1339 0.0392 H 0 0 0 0 0 0 -0.8535 -6.1252 -0.0172 H 0 0 0 0 0 0 -1.7272 -0.6930 0.0240 H 0 0 0 0 0 0 4.3518 0.3299 -0.0559 H 0 0 0 0 0 0 5.0369 2.7304 -0.0546 H 0 0 0 0 0 0 3.3612 4.5354 -0.0228 H 0 0 0 0 0 0 0.9203 4.0350 0.0091 H 0 0 0 0 0 0 -3.6579 -5.1933 -0.9916 H 0 0 0 0 0 0 -3.3573 -5.8259 0.6325 H 0 0 0 0 0 0 -4.1128 -4.2445 0.4287 H 0 0 0 0 0 0 0.0161 1.2706 0.0091 N 0 3 0 0 0 0 -0.8798 1.7393 0.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 31 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 31 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00394190 > -88.8387 > 0.000162695 > 1 > ZINC00394190-497 $$$$ ZINC00394513 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.2701 1.6357 -0.3360 C 0 0 0 0 0 0 0.4675 0.1583 -0.0253 C 0 0 0 0 0 0 0.8385 -0.1724 1.0972 O 0 0 0 0 0 0 0.2262 -0.6889 -1.0407 N 0 0 0 0 0 0 0.3130 -2.1082 -1.0740 C 0 0 0 0 0 0 0.3162 -2.9244 0.0918 C 0 0 0 0 0 0 0.3858 -4.3314 -0.0071 C 0 0 0 0 0 0 0.4448 -4.9128 -1.2840 C 0 0 0 0 0 0 0.4317 -4.1176 -2.4333 C 0 0 0 0 0 0 0.3625 -2.7162 -2.3514 C 0 0 0 0 0 0 0.4998 -4.9607 -3.6954 C 0 0 0 0 0 0 0.5525 -6.3527 -3.0914 C 0 0 0 0 0 0 0.5202 -6.3084 -1.6938 C 0 0 0 0 0 0 0.5602 -7.4900 -0.9330 C 0 0 0 0 0 0 0.6337 -8.7261 -1.6129 C 0 0 0 0 0 0 0.6660 -8.7677 -3.0282 C 0 0 0 0 0 0 0.6254 -7.5750 -3.7817 C 0 0 0 0 0 0 0.7368 -9.9633 -3.6787 O 0 0 0 0 0 0 0.9574 1.9581 -1.1180 H 0 0 0 0 0 0 -0.7526 1.8269 -0.6607 H 0 0 0 0 0 0 0.4614 2.2381 0.5527 H 0 0 0 0 0 0 -0.0093 -0.2507 -1.9156 H 0 0 0 0 0 0 0.2583 -2.4927 1.0795 H 0 0 0 0 0 0 0.3908 -4.9451 0.8811 H 0 0 0 0 0 0 0.3546 -2.1254 -3.2553 H 0 0 0 0 0 0 -0.3880 -4.8284 -4.3140 H 0 0 0 0 0 0 1.3982 -4.7436 -4.2736 H 0 0 0 0 0 0 0.5356 -7.4518 0.1457 H 0 0 0 0 0 0 0.6650 -9.6385 -1.0365 H 0 0 0 0 0 0 0.6502 -7.6037 -4.8612 H 0 0 0 0 0 0 0.7637 -10.7088 -3.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00394513 > 11.2073 > 9.00875e-05 > 1 > ZINC00394513-498 $$$$ ZINC00395107 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7428 0.8712 0.5515 C 0 0 0 0 0 0 2.3480 0.6246 0.6037 O 0 0 0 0 0 0 1.5047 1.6020 0.2627 C 0 0 0 0 0 0 1.8541 2.7248 -0.0966 O 0 0 0 0 0 0 0.2174 1.1126 0.3995 N 0 0 0 0 0 0 -1.0164 1.7764 0.1705 C 0 0 0 0 0 0 -1.1302 3.0102 -0.5130 C 0 0 0 0 0 0 -2.3937 3.6012 -0.7094 C 0 0 0 0 0 0 -3.5655 2.9771 -0.2224 C 0 0 0 0 0 0 -3.4498 1.7340 0.4374 C 0 0 0 0 0 0 -2.1873 1.1410 0.6333 C 0 0 0 0 0 0 -4.9194 3.5740 -0.4260 C 0 0 0 0 0 0 -5.9051 2.8563 -0.6017 O 0 0 0 0 0 0 -5.0467 5.0616 -0.4097 C 0 0 0 0 0 0 -4.2480 5.8690 0.4356 C 0 0 0 0 0 0 -4.4004 7.2696 0.4378 C 0 0 0 0 0 0 -5.3591 7.8756 -0.3959 C 0 0 0 0 0 0 -6.1702 7.0805 -1.2275 C 0 0 0 0 0 0 -6.0175 5.6799 -1.2303 C 0 0 0 0 0 0 4.0178 1.6878 1.2205 H 0 0 0 0 0 0 4.2905 -0.0199 0.8571 H 0 0 0 0 0 0 4.0529 1.1326 -0.4612 H 0 0 0 0 0 0 0.1797 0.1691 0.7485 H 0 0 0 0 0 0 -0.2649 3.5209 -0.9076 H 0 0 0 0 0 0 -2.4539 4.5376 -1.2460 H 0 0 0 0 0 0 -4.3362 1.2302 0.7976 H 0 0 0 0 0 0 -2.1290 0.1917 1.1457 H 0 0 0 0 0 0 -3.5163 5.4191 1.0923 H 0 0 0 0 0 0 -3.7842 7.8792 1.0833 H 0 0 0 0 0 0 -5.4773 8.9497 -0.3926 H 0 0 0 0 0 0 -6.9124 7.5440 -1.8615 H 0 0 0 0 0 0 -6.6494 5.0763 -1.8676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00395107 > 14.0096 > 6.37729e-05 > 1 > ZINC00395107-499 $$$$ ZINC00395991 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6808 -1.5577 8.2322 C 0 0 0 0 0 0 -1.0103 -1.7241 6.8730 C 0 0 0 0 0 0 -0.0308 -1.5211 5.8811 C 0 0 0 0 0 0 1.2801 -1.1460 6.2433 C 0 0 0 0 0 0 1.6082 -0.9878 7.6063 C 0 0 0 0 0 0 0.6287 -1.1904 8.5987 C 0 0 0 0 0 0 2.3369 -0.9500 5.1734 C 0 0 0 0 0 0 1.7911 -0.3572 4.0003 O 0 0 0 0 0 0 2.6503 -0.2771 2.9029 C 0 0 1 0 0 0 3.1070 -1.2448 2.6848 H 0 0 0 0 0 0 1.8527 0.1797 1.6895 C 0 0 0 0 0 0 1.9277 1.4651 1.2894 C 0 0 0 0 0 0 1.1559 2.0591 0.1220 C 0 0 0 0 0 0 -0.0497 1.1768 -0.2476 C 0 0 0 0 0 0 0.3243 -0.3155 -0.3329 C 0 0 0 0 0 0 1.0430 -0.8038 0.9302 C 0 0 0 0 0 0 0.9590 -1.9931 1.2337 O 0 0 0 0 0 0 2.7531 2.3572 1.9845 N 0 0 0 0 0 0 3.6105 1.9989 2.9590 C 0 0 0 0 0 0 4.3420 2.8105 3.5078 O 0 0 0 0 0 0 3.7162 0.6770 3.1876 N 0 0 0 0 0 0 -1.4321 -1.7128 8.9931 H 0 0 0 0 0 0 -2.0134 -2.0076 6.5895 H 0 0 0 0 0 0 -0.2836 -1.6506 4.8381 H 0 0 0 0 0 0 2.6108 -0.7077 7.8949 H 0 0 0 0 0 0 0.8820 -1.0641 9.6414 H 0 0 0 0 0 0 2.7614 -1.9268 4.9369 H 0 0 0 0 0 0 3.1414 -0.3299 5.5709 H 0 0 0 0 0 0 1.8323 2.1287 -0.7313 H 0 0 0 0 0 0 0.8292 3.0743 0.3533 H 0 0 0 0 0 0 -0.4798 1.5094 -1.1928 H 0 0 0 0 0 0 -0.8319 1.3036 0.5030 H 0 0 0 0 0 0 -0.5686 -0.9213 -0.4890 H 0 0 0 0 0 0 0.9806 -0.4915 -1.1852 H 0 0 0 0 0 0 2.7267 3.3345 1.7396 H 0 0 0 0 0 0 4.4532 0.3838 3.8084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00395991 > 9_S_8_21_11_10 > 8.13309 > 0.000119955 > 1 > 9_S_8_21_11_10 > 9_S_8_21_11_10 > ZINC00395991-500 $$$$ ZINC00395992 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.2576 4.7548 -4.7196 C 0 0 0 0 0 0 -5.5570 3.4637 -4.2427 C 0 0 0 0 0 0 -4.9126 2.9703 -3.0909 C 0 0 0 0 0 0 -3.9618 3.7641 -2.4153 C 0 0 0 0 0 0 -3.6703 5.0594 -2.8922 C 0 0 0 0 0 0 -4.3147 5.5532 -4.0435 C 0 0 0 0 0 0 -3.2819 3.2451 -1.1630 C 0 0 0 0 0 0 -1.9286 3.6785 -1.0837 O 0 0 0 0 0 0 -1.2634 3.3813 0.1072 C 0 0 2 0 0 0 -1.8384 3.7095 0.9757 H 0 0 0 0 0 0 0.0827 4.0923 0.1061 C 0 0 0 0 0 0 1.2016 3.3978 -0.1829 C 0 0 0 0 0 0 2.5992 3.9917 -0.2566 C 0 0 0 0 0 0 2.5403 5.5196 -0.4310 C 0 0 0 0 0 0 1.5416 6.1792 0.5395 C 0 0 0 0 0 0 0.1555 5.5273 0.4728 C 0 0 0 0 0 0 -0.8285 6.2030 0.7708 O 0 0 0 0 0 0 1.1118 2.0282 -0.4594 N 0 0 0 0 0 0 -0.0093 1.2956 -0.3194 C 0 0 0 0 0 0 -0.0265 0.0919 -0.5335 O 0 0 0 0 0 0 -1.0664 1.9397 0.2084 N 0 0 0 0 0 0 -5.7515 5.1331 -5.6030 H 0 0 0 0 0 0 -6.2813 2.8516 -4.7603 H 0 0 0 0 0 0 -5.1483 1.9798 -2.7301 H 0 0 0 0 0 0 -2.9479 5.6732 -2.3726 H 0 0 0 0 0 0 -4.0847 6.5445 -4.4062 H 0 0 0 0 0 0 -3.3310 2.1554 -1.1515 H 0 0 0 0 0 0 -3.8428 3.6082 -0.3006 H 0 0 0 0 0 0 3.1195 3.7503 0.6716 H 0 0 0 0 0 0 3.1685 3.5365 -1.0686 H 0 0 0 0 0 0 2.2457 5.7536 -1.4556 H 0 0 0 0 0 0 3.5331 5.9494 -0.2954 H 0 0 0 0 0 0 1.4442 7.2422 0.3179 H 0 0 0 0 0 0 1.9038 6.1001 1.5644 H 0 0 0 0 0 0 1.9373 1.5404 -0.7699 H 0 0 0 0 0 0 -1.8635 1.3745 0.4525 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 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 16 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 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 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00395992 > 9_R_8_21_11_10 > 8.13309 > 0.00015895 > 1 > 9_R_8_21_11_10 > 9_R_8_21_11_10 > ZINC00395992-501 $$$$ ZINC00398743 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8363 3.7243 -0.4378 C 0 0 0 0 0 0 1.2163 2.2514 -0.3729 C 0 0 0 0 0 0 2.4010 1.9348 -0.4417 O 0 0 0 0 0 0 0.1947 1.3921 -0.2417 N 0 0 0 0 0 0 0.1850 -0.0228 -0.1513 C 0 0 0 0 0 0 1.3428 -0.8423 -0.1862 C 0 0 0 0 0 0 1.1769 -2.2342 -0.0855 C 0 0 0 0 0 0 -0.0900 -2.8107 0.0461 C 0 0 0 0 0 0 -1.2461 -2.0129 0.0824 C 0 0 0 0 0 0 -1.0978 -0.6114 -0.0176 C 0 0 0 0 0 0 -2.2019 0.1974 0.0140 O 0 0 0 0 0 0 0.0724 -4.2563 0.1256 C 0 0 0 0 0 0 -0.8788 -5.2829 0.2621 C 0 0 0 0 0 0 -0.4227 -6.6191 0.3126 C 0 0 0 0 0 0 0.9594 -6.9121 0.2274 C 0 0 0 0 0 0 1.9066 -5.8734 0.0904 C 0 0 0 0 0 0 1.4382 -4.5485 0.0416 C 0 0 0 0 0 0 2.2716 -3.2866 -0.1010 C 0 0 0 0 0 0 0.3197 4.0263 0.4731 H 0 0 0 0 0 0 1.7283 4.3424 -0.5439 H 0 0 0 0 0 0 0.1872 3.9143 -1.2923 H 0 0 0 0 0 0 -0.7362 1.7821 -0.1965 H 0 0 0 0 0 0 2.3374 -0.4366 -0.2866 H 0 0 0 0 0 0 -2.2162 -2.4744 0.1845 H 0 0 0 0 0 0 -3.0086 -0.2866 0.1053 H 0 0 0 0 0 0 -1.9324 -5.0562 0.3269 H 0 0 0 0 0 0 -1.1352 -7.4243 0.4172 H 0 0 0 0 0 0 1.2931 -7.9390 0.2675 H 0 0 0 0 0 0 2.9626 -6.0917 0.0250 H 0 0 0 0 0 0 2.8229 -3.2749 -1.0415 H 0 0 0 0 0 0 2.9565 -3.1621 0.7381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00398743 > 1.36914 > 0.000113992 > 1 > ZINC00398743-502 $$$$ ZINC00398872 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.8489 -0.1709 0.6490 C 0 0 0 0 0 0 -2.2489 1.2974 0.6923 C 0 0 0 0 0 0 -3.3234 1.6116 1.1954 O 0 0 0 0 0 0 -1.3589 2.1625 0.1765 N 0 0 0 0 0 0 -1.4445 3.5772 0.0658 C 0 0 0 0 0 0 -0.2285 4.2850 -0.1196 C 0 0 0 0 0 0 -0.2123 5.6908 -0.2577 C 0 0 0 0 0 0 -1.4359 6.3799 -0.2172 C 0 0 0 0 0 0 -2.6381 5.6860 -0.0479 C 0 0 0 0 0 0 -2.6730 4.2883 0.0926 C 0 0 0 0 0 0 -3.7637 6.6439 -0.0518 C 0 0 0 0 0 0 -4.9642 6.4003 0.0625 O 0 0 0 0 0 0 -3.1249 7.9656 -0.2332 C 0 0 0 0 0 0 -1.7383 7.8031 -0.3315 C 0 0 0 0 0 0 -0.8954 8.9151 -0.5099 C 0 0 0 0 0 0 -1.4838 10.1979 -0.5872 C 0 0 0 0 0 0 -2.8874 10.3573 -0.4874 C 0 0 0 0 0 0 -3.7261 9.2345 -0.3083 C 0 0 0 0 0 0 -2.6461 -0.7922 1.0587 H 0 0 0 0 0 0 -1.6654 -0.4894 -0.3770 H 0 0 0 0 0 0 -0.9494 -0.3410 1.2404 H 0 0 0 0 0 0 -0.4920 1.7533 -0.1310 H 0 0 0 0 0 0 0.7110 3.7528 -0.1498 H 0 0 0 0 0 0 0.7177 6.2233 -0.3919 H 0 0 0 0 0 0 -3.6286 3.7975 0.2100 H 0 0 0 0 0 0 0.1751 8.7927 -0.5857 H 0 0 0 0 0 0 -0.8560 11.0666 -0.7237 H 0 0 0 0 0 0 -3.3212 11.3454 -0.5483 H 0 0 0 0 0 0 -4.7991 9.3400 -0.2303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00398872 > 26.0171 > 0.000143261 > 1 > ZINC00398872-503 $$$$ ZINC00398881 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.7457 4.3076 -0.3596 C 0 0 0 0 0 0 3.6446 3.2567 -0.3963 C 0 0 0 0 0 0 3.9357 2.0928 -0.6556 O 0 0 0 0 0 0 2.4009 3.7037 -0.1505 N 0 0 0 0 0 0 1.1765 2.9806 -0.1082 C 0 0 0 0 0 0 1.1044 1.5726 0.0919 C 0 0 0 0 0 0 -0.1419 0.9098 0.1449 C 0 0 0 0 0 0 -1.3092 1.6778 0.0025 C 0 0 0 0 0 0 -1.2534 3.0623 -0.1838 C 0 0 0 0 0 0 -0.0176 3.7317 -0.2372 C 0 0 0 0 0 0 -2.6197 3.5652 -0.2924 C 0 0 0 0 0 0 -3.1108 4.8695 -0.4845 C 0 0 0 0 0 0 -4.5101 5.0572 -0.5513 C 0 0 0 0 0 0 -5.3943 3.9581 -0.4276 C 0 0 0 0 0 0 -4.8924 2.6515 -0.2351 C 0 0 0 0 0 0 -3.4980 2.4819 -0.1711 C 0 0 0 0 0 0 -2.7215 1.2381 0.0209 C 0 0 0 0 0 0 -3.1537 0.0952 0.1662 O 0 0 0 0 0 0 4.7789 4.7959 0.6143 H 0 0 0 0 0 0 5.7166 3.8446 -0.5392 H 0 0 0 0 0 0 4.5824 5.0612 -1.1297 H 0 0 0 0 0 0 2.3221 4.6994 -0.0246 H 0 0 0 0 0 0 1.9973 0.9775 0.2151 H 0 0 0 0 0 0 -0.1999 -0.1591 0.2934 H 0 0 0 0 0 0 0.0060 4.8015 -0.3821 H 0 0 0 0 0 0 -2.4366 5.7079 -0.5795 H 0 0 0 0 0 0 -4.9100 6.0501 -0.6987 H 0 0 0 0 0 0 -6.4617 4.1192 -0.4813 H 0 0 0 0 0 0 -5.5549 1.8027 -0.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC00398881 > 32.7822 > 0.000126274 > 1 > ZINC00398881-504 $$$$ ZINC00401165 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.2232 2.7328 -0.9599 C 0 0 0 0 0 0 2.3059 1.5220 -1.1550 C 0 0 0 0 0 0 0.9962 1.8513 -0.7229 O 0 0 0 0 0 0 0.0304 0.9303 -0.8087 C 0 0 0 0 0 0 0.1932 -0.2088 -1.2427 O 0 0 0 0 0 0 -1.1363 1.5005 -0.3335 N 0 0 0 0 0 0 -2.4433 0.9392 -0.2794 C 0 0 0 0 0 0 -2.6530 -0.4610 -0.2561 C 0 0 0 0 0 0 -3.9530 -0.9916 -0.1772 C 0 0 0 0 0 0 -5.0629 -0.1324 -0.1114 C 0 0 0 0 0 0 -4.8750 1.2634 -0.1216 C 0 0 0 0 0 0 -3.5654 1.8085 -0.2040 C 0 0 0 0 0 0 -3.4161 3.2171 -0.2150 C 0 0 0 0 0 0 -4.5397 4.0607 -0.1412 C 0 0 0 0 0 0 -5.8321 3.5108 -0.0574 C 0 0 0 0 0 0 -5.9978 2.1139 -0.0487 C 0 0 0 0 0 0 -4.3642 5.4128 -0.1526 O 0 0 0 0 0 0 3.2657 3.0272 0.0889 H 0 0 0 0 0 0 4.2384 2.5057 -1.2852 H 0 0 0 0 0 0 2.8705 3.5883 -1.5364 H 0 0 0 0 0 0 2.6799 0.6700 -0.5850 H 0 0 0 0 0 0 2.2859 1.2298 -2.2061 H 0 0 0 0 0 0 -1.0404 2.4696 -0.0802 H 0 0 0 0 0 0 -1.8256 -1.1537 -0.2881 H 0 0 0 0 0 0 -4.0957 -2.0622 -0.1632 H 0 0 0 0 0 0 -6.0569 -0.5513 -0.0496 H 0 0 0 0 0 0 -2.4428 3.6764 -0.2854 H 0 0 0 0 0 0 -6.7026 4.1472 -0.0007 H 0 0 0 0 0 0 -6.9926 1.6979 0.0143 H 0 0 0 0 0 0 -5.1708 5.9024 -0.1090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00401165 > -11.5333 > 7.85272e-05 > 1 > ZINC00401165-505 $$$$ ZINC00401300 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.3130 6.8600 -1.2356 C 0 0 0 0 0 0 -1.9990 6.1049 -1.3556 C 0 0 0 0 0 0 -1.5942 5.6982 -2.4424 O 0 0 0 0 0 0 -1.3746 5.9623 -0.1600 O 0 0 0 0 0 0 -0.1622 5.3055 -0.1093 C 0 0 0 0 0 0 -0.1505 3.8852 -0.0348 C 0 0 0 0 0 0 -1.3516 3.1366 0.0314 C 0 0 0 0 0 0 -1.3226 1.7300 0.0930 C 0 0 0 0 0 0 -0.0915 1.0505 0.0907 C 0 0 0 0 0 0 1.1096 1.7801 0.0311 C 0 0 0 0 0 0 1.0822 3.1893 -0.0271 C 0 0 0 0 0 0 2.2901 3.9024 -0.0787 C 0 0 0 0 0 0 2.2972 5.3126 -0.1016 C 0 0 0 0 0 0 1.0681 6.0343 -0.0898 C 0 0 0 0 0 0 1.1294 7.4595 -0.0582 C 0 0 0 0 0 0 2.3670 8.1261 -0.0906 C 0 0 0 0 0 0 3.5672 7.4024 -0.1335 C 0 0 0 0 0 0 3.5367 5.9981 -0.1297 C 0 0 0 0 0 0 4.7206 5.3151 -0.1504 O 0 0 0 0 0 0 0.0208 8.2496 0.0381 O 0 0 0 0 0 0 -3.8589 6.5403 -0.3483 H 0 0 0 0 0 0 -3.1259 7.9313 -1.1682 H 0 0 0 0 0 0 -3.9340 6.6718 -2.1113 H 0 0 0 0 0 0 -2.3120 3.6287 0.0359 H 0 0 0 0 0 0 -2.2468 1.1723 0.1396 H 0 0 0 0 0 0 -0.0674 -0.0288 0.1352 H 0 0 0 0 0 0 2.0527 1.2527 0.0318 H 0 0 0 0 0 0 3.2242 3.3593 -0.0824 H 0 0 0 0 0 0 2.3940 9.2060 -0.0722 H 0 0 0 0 0 0 4.5042 7.9384 -0.1548 H 0 0 0 0 0 0 5.4815 5.8726 -0.1935 H 0 0 0 0 0 0 -0.7559 7.7300 0.1859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00401300 > 10.3944 > 0.000132159 > 1 > ZINC00401300-506 $$$$ ZINC00405194 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.4474 6.6373 2.9883 C 0 0 0 0 0 0 -1.1650 6.4510 3.5399 C 0 0 0 0 0 0 -0.5956 5.1633 3.5832 C 0 0 0 0 0 0 -1.3034 4.0566 3.0704 C 0 0 0 0 0 0 -2.5898 4.2465 2.5229 C 0 0 0 0 0 0 -3.1598 5.5337 2.4809 C 0 0 0 0 0 0 -0.7436 2.8339 3.1147 N 0 0 0 0 0 0 -0.2506 2.3058 1.9080 N 0 0 0 0 0 0 -0.9694 1.5986 1.0215 C 0 0 0 0 0 0 -2.1586 1.2929 1.1090 O 0 0 0 0 0 0 -0.0888 1.1905 -0.1630 C 0 0 1 0 0 0 -0.0458 0.1036 -0.2392 H 0 0 0 0 0 0 -0.4025 1.8566 -1.5369 C 0 0 2 0 0 0 -1.1605 1.3638 -2.1469 H 0 0 0 0 0 0 1.0158 1.8513 -2.1286 C 0 0 0 0 0 0 1.6011 2.7234 -1.0068 C 0 0 2 0 0 0 2.6449 3.0098 -1.1407 H 0 0 0 0 0 0 1.2957 1.7883 0.2024 C 0 0 1 0 0 0 2.0493 1.0082 0.3142 H 0 0 0 0 0 0 1.0297 2.4605 1.5501 C 0 0 0 0 0 0 1.8939 3.0383 2.2117 O 0 0 0 0 0 0 0.6070 3.8706 -1.0568 C 0 0 0 0 0 0 -0.5837 3.3554 -1.3717 C 0 0 0 0 0 0 -2.8851 7.6249 2.9563 H 0 0 0 0 0 0 -0.6157 7.2960 3.9287 H 0 0 0 0 0 0 0.3944 5.0369 3.9982 H 0 0 0 0 0 0 -3.1491 3.4050 2.1401 H 0 0 0 0 0 0 -4.1459 5.6705 2.0616 H 0 0 0 0 0 0 -0.0218 2.7963 3.8209 H 0 0 0 0 0 0 1.0703 2.3257 -3.1113 H 0 0 0 0 0 0 1.4642 0.8578 -2.1999 H 0 0 0 0 0 0 0.8431 4.9016 -0.8319 H 0 0 0 0 0 0 -1.5279 3.8752 -1.4585 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 7 1 0 0 0 5 6 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 20 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00405194 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 80.4736 > 0.000126532 > 1 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > ZINC00405194-507 $$$$ ZINC00405195 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.3318 -3.9834 -6.2039 C 0 0 0 0 0 0 3.6849 -2.6701 -6.5697 C 0 0 0 0 0 0 2.9243 -1.5792 -6.1052 C 0 0 0 0 0 0 1.8101 -1.7956 -5.2683 C 0 0 0 0 0 0 1.4563 -3.1135 -4.9081 C 0 0 0 0 0 0 2.2159 -4.2042 -5.3739 C 0 0 0 0 0 0 1.0963 -0.7416 -4.8332 N 0 0 0 0 0 0 1.1486 -0.4363 -3.4647 N 0 0 0 0 0 0 0.2780 -0.8838 -2.5203 C 0 0 0 0 0 0 -0.5811 -1.7600 -2.6024 O 0 0 0 0 0 0 0.4631 0.0665 -1.3513 C 0 0 1 0 0 0 -0.0849 0.9387 -1.7282 H 0 0 0 0 0 0 0.2808 0.0410 0.1951 C 0 0 1 0 0 0 -0.4959 -0.5993 0.6151 H 0 0 0 0 0 0 1.7188 -0.1193 0.7457 C 0 0 0 0 0 0 2.3310 0.9915 -0.1622 C 0 0 1 0 0 0 3.3884 1.1910 0.0157 H 0 0 0 0 0 0 1.9689 0.2221 -1.4574 C 0 0 2 0 0 0 2.5113 -0.7286 -1.3922 H 0 0 0 0 0 0 2.0520 0.4343 -2.9531 C 0 0 0 0 0 0 2.8431 1.1583 -3.5567 O 0 0 0 0 0 0 1.3571 2.0998 0.2159 C 0 0 0 0 0 0 0.1744 1.5298 0.5059 C 0 0 0 0 0 0 3.9144 -4.8207 -6.5612 H 0 0 0 0 0 0 4.5410 -2.4981 -7.2058 H 0 0 0 0 0 0 3.2139 -0.5769 -6.3868 H 0 0 0 0 0 0 0.5952 -3.2971 -4.2819 H 0 0 0 0 0 0 1.9376 -5.2101 -5.0954 H 0 0 0 0 0 0 1.2798 0.0842 -5.3857 H 0 0 0 0 0 0 1.7923 0.1171 1.8108 H 0 0 0 0 0 0 2.1285 -1.1248 0.6250 H 0 0 0 0 0 0 1.6138 3.1487 0.2657 H 0 0 0 0 0 0 -0.7356 2.0265 0.8123 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 7 1 0 0 0 5 6 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 20 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00405195 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 138.492 > 0.000130407 > 1 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_S_20_11_16_19 > ZINC00405195-508 $$$$ ZINC00405196 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -5.8258 7.7064 1.3490 C 0 0 0 0 0 0 -5.2601 7.9174 0.0766 C 0 0 0 0 0 0 -3.9409 7.4999 -0.1877 C 0 0 0 0 0 0 -3.1835 6.8648 0.8180 C 0 0 0 0 0 0 -3.7514 6.6593 2.0931 C 0 0 0 0 0 0 -5.0699 7.0781 2.3575 C 0 0 0 0 0 0 -1.9254 6.4718 0.5518 N 0 0 0 0 0 0 -1.6981 5.0977 0.3814 N 0 0 0 0 0 0 -1.4823 4.1961 1.3768 C 0 0 0 0 0 0 -1.3211 4.3850 2.5814 O 0 0 0 0 0 0 -1.6333 2.8461 0.7008 C 0 0 2 0 0 0 -2.7239 2.8053 0.5909 H 0 0 0 0 0 0 -1.1323 1.3866 0.9133 C 0 0 2 0 0 0 -0.9557 1.0429 1.9333 H 0 0 0 0 0 0 0.0192 1.2225 -0.1085 C 0 0 0 0 0 0 -0.7779 1.8327 -1.3024 C 0 0 2 0 0 0 -0.2476 1.8225 -2.2553 H 0 0 0 0 0 0 -0.9210 3.2012 -0.5908 C 0 0 1 0 0 0 0.1062 3.5537 -0.4382 H 0 0 0 0 0 0 -1.5805 4.5392 -0.8472 C 0 0 0 0 0 0 -1.7846 5.0590 -1.9438 O 0 0 0 0 0 0 -1.9988 0.9288 -1.1933 C 0 0 0 0 0 0 -2.1562 0.6014 0.1013 C 0 0 0 0 0 0 -6.8375 8.0277 1.5522 H 0 0 0 0 0 0 -5.8385 8.3981 -0.6989 H 0 0 0 0 0 0 -3.5236 7.6590 -1.1718 H 0 0 0 0 0 0 -3.1758 6.1876 2.8769 H 0 0 0 0 0 0 -5.4977 6.9186 3.3365 H 0 0 0 0 0 0 -1.5404 6.9859 -0.2287 H 0 0 0 0 0 0 0.2922 0.1765 -0.2731 H 0 0 0 0 0 0 0.9390 1.7389 0.1757 H 0 0 0 0 0 0 -2.5932 0.5997 -2.0341 H 0 0 0 0 0 0 -2.9243 -0.0269 0.5302 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 7 1 0 0 0 5 6 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 20 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00405196 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 138.721 > 0.000120702 > 1 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > ZINC00405196-509 $$$$ ZINC00405296 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -5.6973 5.2103 1.0321 C 0 0 0 0 0 0 -4.4036 4.7147 1.2839 C 0 0 0 0 0 0 -3.8599 3.6854 0.4781 C 0 0 0 0 0 0 -4.6399 3.1657 -0.5841 C 0 0 0 0 0 0 -5.9324 3.6638 -0.8356 C 0 0 0 0 0 0 -6.4630 4.6865 -0.0262 C 0 0 0 0 0 0 -6.6622 3.1517 -1.8673 O 0 0 0 0 0 0 -2.5422 3.1842 0.7295 N 0 0 0 0 0 0 -2.2255 1.8771 0.8027 C 0 0 0 0 0 0 -2.9966 0.9223 0.7040 O 0 0 0 0 0 0 -0.7319 1.6773 1.0632 C 0 0 1 0 0 0 -0.5843 1.1642 2.0140 H 0 0 0 0 0 0 0.1075 1.0305 -0.0801 C 0 0 2 0 0 0 0.1396 -0.0597 -0.0945 H 0 0 0 0 0 0 1.4521 1.7187 0.2020 C 0 0 0 0 0 0 0.8889 3.1331 -0.0066 C 0 0 2 0 0 0 1.6248 3.9365 0.0449 H 0 0 0 0 0 0 -0.1953 3.1225 1.1138 C 0 0 1 0 0 0 0.2291 3.3558 2.0908 H 0 0 0 0 0 0 -1.4516 3.9609 0.8739 C 0 0 0 0 0 0 -1.4099 5.1913 0.8341 O 0 0 0 0 0 0 0.2485 2.9332 -1.3692 C 0 0 0 0 0 0 -0.2163 1.6826 -1.4129 C 0 0 0 0 0 0 -6.1009 5.9976 1.6516 H 0 0 0 0 0 0 -3.8312 5.1363 2.0983 H 0 0 0 0 0 0 -4.2534 2.3790 -1.2164 H 0 0 0 0 0 0 -7.4524 5.0788 -0.2082 H 0 0 0 0 0 0 -7.5254 3.5263 -1.9428 H 0 0 0 0 0 0 1.8428 1.5384 1.2060 H 0 0 0 0 0 0 2.2273 1.4559 -0.5220 H 0 0 0 0 0 0 0.1689 3.6967 -2.1312 H 0 0 0 0 0 0 -0.7572 1.2043 -2.2182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00405296 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 91.8282 > 8.73121e-05 > 1 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_R_20_11_16_19 > ZINC00405296-510 $$$$ ZINC00405297 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.0593 2.1686 -0.4117 C 0 0 0 0 0 0 2.2719 1.4565 -0.4806 C 0 0 0 0 0 0 2.3247 0.0811 -0.1399 C 0 0 0 0 0 0 1.1261 -0.5588 0.2684 C 0 0 0 0 0 0 -0.0874 0.1551 0.3315 C 0 0 0 0 0 0 -0.1201 1.5190 -0.0058 C 0 0 0 0 0 0 -1.2368 -0.4683 0.7178 O 0 0 0 0 0 0 3.5619 -0.6460 -0.2087 N 0 0 0 0 0 0 4.7983 -0.1237 0.0373 C 0 0 0 0 0 0 5.1100 0.9415 0.5687 O 0 0 0 0 0 0 5.7768 -1.1185 -0.5456 C 0 0 1 0 0 0 5.6443 -0.8869 -1.6096 H 0 0 0 0 0 0 7.2758 -1.4797 -0.3897 C 0 0 2 0 0 0 8.0015 -0.7232 -0.6909 H 0 0 0 0 0 0 7.1519 -2.6862 -1.3693 C 0 0 0 0 0 0 6.1312 -3.4534 -0.4946 C 0 0 2 0 0 0 5.7789 -4.4192 -0.8592 H 0 0 0 0 0 0 5.0733 -2.3791 -0.1023 C 0 0 2 0 0 0 4.9315 -2.4381 0.9839 H 0 0 0 0 0 0 3.6830 -1.9649 -0.5407 C 0 0 0 0 0 0 2.8524 -2.7242 -1.0390 O 0 0 0 0 0 0 7.0032 -3.4787 0.7555 C 0 0 0 0 0 0 7.6123 -2.2847 0.8587 C 0 0 0 0 0 0 1.0334 3.2167 -0.6710 H 0 0 0 0 0 0 3.1582 1.9874 -0.7987 H 0 0 0 0 0 0 1.1307 -1.6049 0.5371 H 0 0 0 0 0 0 -1.0504 2.0660 0.0451 H 0 0 0 0 0 0 -1.1341 -1.3973 0.8541 H 0 0 0 0 0 0 8.0936 -3.2280 -1.4946 H 0 0 0 0 0 0 6.7912 -2.4600 -2.3754 H 0 0 0 0 0 0 7.0327 -4.2939 1.4652 H 0 0 0 0 0 0 8.2596 -1.9400 1.6532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00405297 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 148.208 > 0.000150891 > 1 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 11_S_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > ZINC00405297-511 $$$$ ZINC00405298 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -7.8185 0.0502 1.5072 C 0 0 0 0 0 0 -6.4444 0.3514 1.4517 C 0 0 0 0 0 0 -5.8323 0.7195 0.2268 C 0 0 0 0 0 0 -6.6377 0.7734 -0.9399 C 0 0 0 0 0 0 -8.0120 0.4664 -0.8825 C 0 0 0 0 0 0 -8.6027 0.1075 0.3412 C 0 0 0 0 0 0 -8.7783 0.5133 -2.0093 O 0 0 0 0 0 0 -4.4303 1.0282 0.1695 N 0 0 0 0 0 0 -3.7102 1.6134 1.1700 C 0 0 0 0 0 0 -4.0995 2.1916 2.1841 O 0 0 0 0 0 0 -2.2606 1.3604 0.8212 C 0 0 2 0 0 0 -2.2007 0.2996 1.0941 H 0 0 0 0 0 0 -0.8740 1.9531 1.1787 C 0 0 1 0 0 0 -0.5487 1.8616 2.2157 H 0 0 0 0 0 0 -0.1412 1.0038 0.1826 C 0 0 0 0 0 0 -0.8603 1.5580 -1.0708 C 0 0 1 0 0 0 -0.5966 1.1257 -2.0369 H 0 0 0 0 0 0 -2.3639 1.6041 -0.6655 C 0 0 1 0 0 0 -2.7419 2.6029 -0.9165 H 0 0 0 0 0 0 -3.6099 0.7718 -0.8915 C 0 0 0 0 0 0 -3.8102 0.0681 -1.8812 O 0 0 0 0 0 0 -0.4490 3.0082 -0.8432 C 0 0 0 0 0 0 -0.5377 3.2609 0.4742 C 0 0 0 0 0 0 -8.2731 -0.2260 2.4472 H 0 0 0 0 0 0 -5.8721 0.2948 2.3671 H 0 0 0 0 0 0 -6.2045 1.0523 -1.8891 H 0 0 0 0 0 0 -9.6567 -0.1254 0.3846 H 0 0 0 0 0 0 -8.2840 0.6918 -2.7940 H 0 0 0 0 0 0 -0.2850 -0.0681 0.3380 H 0 0 0 0 0 0 0.9396 1.1688 0.1581 H 0 0 0 0 0 0 -0.2222 3.7115 -1.6325 H 0 0 0 0 0 0 -0.3710 4.2026 0.9787 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00405298 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 148.208 > 0.000180795 > 1 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > ZINC00405298-512 $$$$ ZINC00406070 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5110 3.9387 1.2033 C 0 0 0 0 0 0 -1.2052 3.2193 0.9354 C 0 0 0 0 0 0 -0.0135 3.6679 1.5407 C 0 0 0 0 0 0 1.2002 2.9962 1.2958 C 0 0 0 0 0 0 1.2328 1.8749 0.4370 C 0 0 0 0 0 0 0.0344 1.4201 -0.1565 C 0 0 0 0 0 0 -1.1793 2.0917 0.0895 C 0 0 0 0 0 0 2.5142 1.1432 0.1787 C 0 0 0 0 0 0 2.5074 -0.1467 0.3654 N 0 0 0 0 0 0 3.6687 -0.9023 0.1582 C 0 0 0 0 0 0 3.6386 -2.2926 0.3896 C 0 0 0 0 0 0 4.7963 -3.0709 0.1928 C 0 0 0 0 0 0 5.9921 -2.4633 -0.2369 C 0 0 0 0 0 0 6.0295 -1.0748 -0.4707 C 0 0 0 0 0 0 4.8684 -0.2970 -0.2725 C 0 0 0 0 0 0 4.8604 1.1792 -0.5169 C 0 0 0 0 0 0 5.8685 1.7685 -0.9207 O 0 0 0 0 0 0 3.6829 1.8030 -0.2818 N 0 0 0 0 0 0 3.6303 3.1713 -0.5785 N 0 0 0 0 0 0 -3.0066 3.5067 2.0730 H 0 0 0 0 0 0 -2.3402 4.9982 1.3960 H 0 0 0 0 0 0 -3.1835 3.8574 0.3488 H 0 0 0 0 0 0 -0.0248 4.5259 2.1977 H 0 0 0 0 0 0 2.1079 3.3444 1.7681 H 0 0 0 0 0 0 0.0442 0.5520 -0.8005 H 0 0 0 0 0 0 -2.0893 1.7340 -0.3706 H 0 0 0 0 0 0 2.7254 -2.7658 0.7213 H 0 0 0 0 0 0 4.7659 -4.1356 0.3729 H 0 0 0 0 0 0 6.8797 -3.0609 -0.3876 H 0 0 0 0 0 0 6.9459 -0.6065 -0.8022 H 0 0 0 0 0 0 4.5885 3.4716 -0.7645 H 0 0 0 0 0 0 3.0957 3.3012 -1.4347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00406070 > 27.047 > 9.59508e-05 > 1 > ZINC00406070-513 $$$$ ZINC00407681 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.9082 -4.8327 -1.5275 C 0 0 0 0 0 0 7.4723 -4.5807 -1.3987 N 0 0 0 0 0 0 6.9809 -3.2537 -1.5237 C 0 0 0 0 0 0 5.6472 -3.0437 -1.4006 C 0 0 0 0 0 0 4.7006 -4.1290 -1.1436 C 0 0 0 0 0 0 3.4906 -3.9515 -1.0238 O 0 0 0 0 0 0 5.2863 -5.3371 -1.0474 N 0 0 0 0 0 0 4.6803 -6.1201 -0.8716 H 0 0 0 0 0 0 6.6111 -5.6197 -1.1606 C 0 0 0 0 0 0 6.9927 -6.7829 -1.0469 O 0 0 0 0 0 0 5.4251 -1.6792 -1.5618 N 0 0 0 0 0 0 6.6572 -1.1709 -1.7720 C 0 0 0 0 0 0 7.6544 -2.0588 -1.7625 N 0 0 0 0 0 0 4.1721 -0.9459 -1.5208 C 0 0 0 0 0 0 3.7131 -0.6820 -0.0792 C 0 0 0 0 0 0 2.3871 0.0503 -0.0369 C 0 0 0 0 0 0 1.1831 -0.6713 -0.1747 C 0 0 0 0 0 0 -0.0527 0.0034 -0.1431 C 0 0 0 0 0 0 -0.0883 1.4011 0.0260 C 0 0 0 0 0 0 1.1126 2.1242 0.1630 C 0 0 0 0 0 0 2.3493 1.4505 0.1312 C 0 0 0 0 0 0 9.2984 -5.2871 -0.6160 H 0 0 0 0 0 0 9.1019 -5.5153 -2.3559 H 0 0 0 0 0 0 9.4766 -3.9208 -1.7112 H 0 0 0 0 0 0 6.8307 -0.1167 -1.9358 H 0 0 0 0 0 0 3.4165 -1.5108 -2.0682 H 0 0 0 0 0 0 4.2983 -0.0023 -2.0536 H 0 0 0 0 0 0 4.4659 -0.1032 0.4573 H 0 0 0 0 0 0 3.6075 -1.6221 0.4639 H 0 0 0 0 0 0 1.2047 -1.7445 -0.3070 H 0 0 0 0 0 0 -0.9733 -0.5522 -0.2486 H 0 0 0 0 0 0 -1.0366 1.9182 0.0508 H 0 0 0 0 0 0 1.0847 3.1963 0.2929 H 0 0 0 0 0 0 3.2650 2.0141 0.2366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00407681 > -20.744 > 9.42946e-05 > 1 > ZINC00407681-514 $$$$ ZINC00407681 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.9272 -4.8405 -1.5349 C 0 0 0 0 0 0 7.4892 -4.5880 -1.3968 N 0 0 0 0 0 0 6.9656 -3.2743 -1.5073 C 0 0 0 0 0 0 5.6445 -3.0395 -1.3812 C 0 0 0 0 0 0 4.7088 -4.1769 -1.1182 C 0 0 0 0 0 0 3.5000 -4.0184 -0.9884 O 0 0 0 0 0 0 5.3186 -5.3732 -1.0357 N 0 0 0 0 0 0 4.7225 -6.1674 -0.8602 H 0 0 0 0 0 0 6.6423 -5.6369 -1.1598 C 0 0 0 0 0 0 7.0479 -6.7874 -1.0588 O 0 0 0 0 0 0 5.4350 -1.6928 -1.5353 N 0 0 0 0 0 0 6.6308 -1.1031 -1.7560 C 0 0 0 0 0 0 4.1686 -0.9468 -1.4915 C 0 0 0 0 0 0 3.6968 -0.6855 -0.0530 C 0 0 0 0 0 0 2.3778 0.0574 -0.0282 C 0 0 0 0 0 0 1.1700 -0.6507 -0.2033 C 0 0 0 0 0 0 -0.0598 0.0353 -0.1885 C 0 0 0 0 0 0 -0.0864 1.4302 0.0012 C 0 0 0 0 0 0 1.1173 2.1397 0.1765 C 0 0 0 0 0 0 2.3483 1.4554 0.1617 C 0 0 0 0 0 0 9.3221 -5.3080 -0.6303 H 0 0 0 0 0 0 9.1172 -5.5238 -2.3654 H 0 0 0 0 0 0 9.5069 -3.9363 -1.7154 H 0 0 0 0 0 0 6.7955 -0.0467 -1.9180 H 0 0 0 0 0 0 3.4173 -1.5175 -2.0410 H 0 0 0 0 0 0 4.2923 -0.0038 -2.0274 H 0 0 0 0 0 0 4.4428 -0.1121 0.4985 H 0 0 0 0 0 0 3.5705 -1.6250 0.4868 H 0 0 0 0 0 0 1.1792 -1.7219 -0.3493 H 0 0 0 0 0 0 -0.9846 -0.5081 -0.3209 H 0 0 0 0 0 0 -1.0308 1.9557 0.0146 H 0 0 0 0 0 0 1.0932 3.2099 0.3249 H 0 0 0 0 0 0 3.2631 2.0128 0.3000 H 0 0 0 0 0 0 7.5768 -2.0688 -1.7398 N 0 3 0 0 0 0 8.5691 -1.9146 -1.8803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 24 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00407681 > 11.3952 > 5.33793e-05 > 1 > ZINC00407681-515 $$$$ ZINC00408860 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -4.3852 9.6369 1.3094 C 0 0 0 0 0 0 -4.2070 8.1385 1.1792 C 0 0 0 0 0 0 -5.3492 7.2933 1.1720 C 0 0 0 0 0 0 -5.2236 5.8883 1.0557 C 0 0 0 0 0 0 -3.9324 5.3500 0.9368 C 0 0 0 0 0 0 -2.8126 6.1961 0.9460 C 0 0 0 0 0 0 -2.9062 7.5900 1.0756 C 0 0 0 0 0 0 -1.6462 5.2666 0.9753 C 0 0 2 0 0 0 -0.2656 5.2796 0.3124 C 0 0 0 0 0 0 0.4938 6.2448 0.2064 O 0 0 0 0 0 0 -0.0112 3.8164 0.1017 C 0 0 0 0 0 0 1.2070 3.1397 -0.0842 C 0 0 0 0 0 0 1.1727 1.7291 -0.1847 C 0 0 0 0 0 0 -0.0540 1.0212 -0.1113 C 0 0 0 0 0 0 -1.2799 1.7071 0.0485 C 0 0 0 0 0 0 -1.2300 3.1059 0.1618 C 0 0 0 0 0 0 -2.3087 4.1444 0.1419 C 0 0 1 0 0 0 -3.5630 4.0235 0.7427 O 0 0 0 0 0 0 -2.5072 4.4881 -1.2266 O 0 0 0 0 0 0 -1.4174 4.9132 2.3419 O 0 0 0 0 0 0 -4.6485 10.0693 0.3438 H 0 0 0 0 0 0 -5.1794 9.8703 2.0192 H 0 0 0 0 0 0 -3.4699 10.1144 1.6605 H 0 0 0 0 0 0 -6.3361 7.7249 1.2548 H 0 0 0 0 0 0 -6.0936 5.2487 1.0403 H 0 0 0 0 0 0 -2.0201 8.2075 1.1111 H 0 0 0 0 0 0 2.1403 3.6835 -0.1253 H 0 0 0 0 0 0 2.0959 1.1828 -0.3155 H 0 0 0 0 0 0 -0.0531 -0.0561 -0.1964 H 0 0 0 0 0 0 -2.2231 1.1802 0.0636 H 0 0 0 0 0 0 -2.8989 3.7339 -1.6371 H 0 0 0 0 0 0 -0.9794 5.6484 2.7389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00408860 > 8_R_20_9_17_6 > 17_R_18_19_8_16 > 120.947 > 0.000208259 > 1 > 8_R_20_9_17_6 > 17_R_18_19_8_16 > 8_R_20_9_17_6 > 17_R_18_19_8_16 > ZINC00408860-516 $$$$ ZINC00408861 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -5.0155 0.6237 5.2576 C 0 0 0 0 0 0 -4.2874 1.5921 4.3488 C 0 0 0 0 0 0 -3.7121 2.7706 4.8867 C 0 0 0 0 0 0 -3.0294 3.6853 4.0540 C 0 0 0 0 0 0 -2.9318 3.3961 2.6827 C 0 0 0 0 0 0 -3.4882 2.2398 2.1604 C 0 0 0 0 0 0 -4.1786 1.3156 2.9666 C 0 0 0 0 0 0 -3.2222 2.1882 0.6885 C 0 0 2 0 0 0 -2.2073 1.0986 0.3060 C 0 0 0 0 0 0 -2.4752 -0.1059 0.2917 O 0 0 0 0 0 0 -0.9486 1.7454 -0.0734 C 0 0 0 0 0 0 0.2502 1.1337 -0.4836 C 0 0 0 0 0 0 1.3456 1.9633 -0.8085 C 0 0 0 0 0 0 1.2294 3.3706 -0.7207 C 0 0 0 0 0 0 0.0167 3.9671 -0.3091 C 0 0 0 0 0 0 -1.0719 3.1326 0.0112 C 0 0 0 0 0 0 -2.4488 3.5503 0.4717 C 0 0 2 0 0 0 -2.3194 4.1639 1.7314 O 0 0 0 0 0 0 -3.0880 4.4018 -0.4528 O 0 0 0 0 0 0 -4.4109 2.0290 -0.0753 O 0 0 0 0 0 0 -4.3158 -0.1029 5.6712 H 0 0 0 0 0 0 -5.4937 1.1502 6.0841 H 0 0 0 0 0 0 -5.7897 0.0832 4.7121 H 0 0 0 0 0 0 -3.7950 2.9797 5.9436 H 0 0 0 0 0 0 -2.5948 4.5872 4.4595 H 0 0 0 0 0 0 -4.6057 0.4204 2.5381 H 0 0 0 0 0 0 0.3263 0.0569 -0.5475 H 0 0 0 0 0 0 2.2788 1.5199 -1.1258 H 0 0 0 0 0 0 2.0765 3.9938 -0.9695 H 0 0 0 0 0 0 -0.0708 5.0412 -0.2350 H 0 0 0 0 0 0 -2.5775 5.1912 -0.4980 H 0 0 0 0 0 0 -4.6507 1.1192 0.0058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00408861 > 8_R_20_9_17_6 > 17_S_18_19_8_16 > 67.8345 > 0.000148392 > 1 > 8_R_20_9_17_6 > 17_S_18_19_8_16 > 8_R_20_9_17_6 > 17_S_18_19_8_16 > ZINC00408861-517 $$$$ ZINC00408862 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.8031 1.6398 0.0340 C 0 0 0 0 0 0 -0.4261 0.1732 0.0650 C 0 0 0 0 0 0 -0.2567 -0.4876 1.3075 C 0 0 0 0 0 0 0.0947 -1.8552 1.3555 C 0 0 0 0 0 0 0.2757 -2.5415 0.1431 C 0 0 0 0 0 0 0.1173 -1.8917 -1.0702 C 0 0 0 0 0 0 -0.2385 -0.5321 -1.1459 C 0 0 0 0 0 0 0.3814 -2.8573 -2.1827 C 0 0 1 0 0 0 1.6906 -2.5579 -2.9310 C 0 0 0 0 0 0 1.8224 -1.6213 -3.7234 O 0 0 0 0 0 0 2.6749 -3.5846 -2.5790 C 0 0 0 0 0 0 4.0052 -3.6973 -3.0230 C 0 0 0 0 0 0 4.7763 -4.7822 -2.5516 C 0 0 0 0 0 0 4.2159 -5.7245 -1.6574 C 0 0 0 0 0 0 2.8773 -5.5964 -1.2244 C 0 0 0 0 0 0 2.1141 -4.5126 -1.7009 C 0 0 0 0 0 0 0.6773 -4.1819 -1.3713 C 0 0 1 0 0 0 0.6073 -3.8599 -0.0032 O 0 0 0 0 0 0 -0.2036 -5.2331 -1.6989 O 0 0 0 0 0 0 -0.6960 -2.9318 -3.1075 O 0 0 0 0 0 0 0.0937 2.2594 0.0554 H 0 0 0 0 0 0 -1.3651 1.8794 -0.8692 H 0 0 0 0 0 0 -1.4222 1.9006 0.8929 H 0 0 0 0 0 0 -0.3991 0.0533 2.2320 H 0 0 0 0 0 0 0.2188 -2.3634 2.3005 H 0 0 0 0 0 0 -0.3578 -0.0453 -2.1031 H 0 0 0 0 0 0 4.4218 -2.9710 -3.7071 H 0 0 0 0 0 0 5.8014 -4.8926 -2.8757 H 0 0 0 0 0 0 4.8181 -6.5486 -1.3020 H 0 0 0 0 0 0 2.4508 -6.3114 -0.5362 H 0 0 0 0 0 0 0.0272 -5.9650 -1.1540 H 0 0 0 0 0 0 -0.6317 -2.1565 -3.6428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00408862 > 8_S_20_9_17_6 > 17_R_18_19_8_16 > 67.8345 > 0.000130581 > 1 > 8_S_20_9_17_6 > 17_R_18_19_8_16 > 8_S_20_9_17_6 > 17_R_18_19_8_16 > ZINC00408862-518 $$$$ ZINC00408863 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.0137 1.0277 0.0141 C 0 0 0 0 0 0 -0.7017 1.5240 1.2534 C 0 0 0 0 0 0 0.0336 1.7392 2.4501 C 0 0 0 0 0 0 -0.5982 2.2056 3.6276 C 0 0 0 0 0 0 -1.9814 2.4418 3.5835 C 0 0 0 0 0 0 -2.6957 2.2258 2.3949 C 0 0 0 0 0 0 -2.0933 1.7790 1.2091 C 0 0 0 0 0 0 -4.0651 2.7402 2.6869 C 0 0 1 0 0 0 -5.4743 2.2697 2.3143 C 0 0 0 0 0 0 -5.8506 1.8649 1.2125 O 0 0 0 0 0 0 -6.2665 2.6863 3.5180 C 0 0 0 0 0 0 -7.6488 2.9090 3.6437 C 0 0 0 0 0 0 -8.1343 3.3761 4.8876 C 0 0 0 0 0 0 -7.2546 3.6016 5.9769 C 0 0 0 0 0 0 -5.8686 3.3505 5.8551 C 0 0 0 0 0 0 -5.3982 2.9015 4.6106 C 0 0 0 0 0 0 -4.0675 2.3610 4.1864 C 0 0 2 0 0 0 -2.8257 2.8306 4.6179 O 0 0 0 0 0 0 -4.1133 0.9564 4.4221 O 0 0 0 0 0 0 -4.0506 4.1499 2.4473 O 0 0 0 0 0 0 0.1584 -0.0514 0.0706 H 0 0 0 0 0 0 0.9910 1.5015 -0.0825 H 0 0 0 0 0 0 -0.5580 1.2499 -0.8875 H 0 0 0 0 0 0 1.0960 1.5433 2.4692 H 0 0 0 0 0 0 -0.0392 2.3589 4.5388 H 0 0 0 0 0 0 -2.6695 1.6545 0.3034 H 0 0 0 0 0 0 -8.3127 2.7488 2.8057 H 0 0 0 0 0 0 -9.1910 3.5674 5.0080 H 0 0 0 0 0 0 -7.6519 3.9534 6.9183 H 0 0 0 0 0 0 -5.1965 3.4793 6.6913 H 0 0 0 0 0 0 -4.1256 0.8433 5.3590 H 0 0 0 0 0 0 -4.0902 4.2630 1.5115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00408863 > 8_S_20_9_17_6 > 17_S_18_19_8_16 > 120.947 > 0.000113314 > 1 > 8_S_20_9_17_6 > 17_S_18_19_8_16 > 8_S_20_9_17_6 > 17_S_18_19_8_16 > ZINC00408863-519 $$$$ ZINC00408874 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.4445 4.2142 -0.2126 C 0 0 0 0 0 0 1.2232 3.5032 -0.0736 O 0 0 0 0 0 0 1.2733 2.1286 -0.0065 C 0 0 0 0 0 0 2.4793 1.3678 -0.0921 C 0 0 0 0 0 0 2.4686 -0.0462 -0.0260 C 0 0 0 0 0 0 1.2334 -0.6907 0.1368 C 0 0 0 0 0 0 0.0539 0.0627 0.2199 C 0 0 0 0 0 0 0.0347 1.4626 0.1409 C 0 0 0 0 0 0 -1.0379 -0.9529 0.2076 C 0 0 2 0 0 0 -2.3791 -1.0770 0.9376 C 0 0 0 0 0 0 -3.2050 -0.1813 1.1220 O 0 0 0 0 0 0 -2.5077 -2.5630 1.0958 C 0 0 0 0 0 0 -3.6582 -3.3414 1.3114 C 0 0 0 0 0 0 -3.5096 -4.7477 1.3480 C 0 0 0 0 0 0 -2.2372 -5.3522 1.1834 C 0 0 0 0 0 0 -1.0782 -4.5650 0.9939 C 0 0 0 0 0 0 -1.2424 -3.1713 0.9448 C 0 0 0 0 0 0 -0.2479 -2.0519 0.9573 C 0 0 1 0 0 0 0.9790 -2.0488 0.2912 O 0 0 0 0 0 0 -0.0049 -1.7481 2.3280 O 0 0 0 0 0 0 -1.3097 -1.2675 -1.1602 O 0 0 0 0 0 0 2.2364 5.2838 -0.2401 H 0 0 0 0 0 0 3.1114 4.0302 0.6308 H 0 0 0 0 0 0 2.9538 3.9540 -1.1414 H 0 0 0 0 0 0 3.4366 1.8508 -0.2106 H 0 0 0 0 0 0 3.3851 -0.6146 -0.0828 H 0 0 0 0 0 0 -0.8943 2.0131 0.1721 H 0 0 0 0 0 0 -4.6275 -2.8758 1.4222 H 0 0 0 0 0 0 -4.3796 -5.3706 1.4998 H 0 0 0 0 0 0 -2.1503 -6.4287 1.2210 H 0 0 0 0 0 0 -0.0992 -5.0143 0.9093 H 0 0 0 0 0 0 0.4453 -2.4939 2.6914 H 0 0 0 0 0 0 -1.8446 -0.5661 -1.4959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00408874 > 9_R_21_10_18_7 > 18_R_19_20_9_17 > 119.355 > 9.43131e-05 > 1 > 9_R_21_10_18_7 > 18_R_19_20_9_17 > 9_R_21_10_18_7 > 18_R_19_20_9_17 > ZINC00408874-520 $$$$ ZINC00408890 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -4.0656 1.5093 4.0950 C 0 0 0 0 0 0 -5.3651 1.9281 4.4304 C 0 0 0 0 0 0 -6.4559 1.5197 3.6418 C 0 0 0 0 0 0 -6.2560 0.6962 2.5165 C 0 0 0 0 0 0 -4.9462 0.2801 2.1578 C 0 0 0 0 0 0 -3.8627 0.6894 2.9686 C 0 0 0 0 0 0 -4.6931 -0.5665 0.9901 C 0 0 0 0 0 0 -3.6785 -0.6380 0.0717 C 0 0 0 0 0 0 -4.0369 -1.7128 -0.7858 C 0 0 0 0 0 0 -5.1949 -2.2429 -0.4303 N 0 0 0 0 0 0 -5.6162 -1.5252 0.6966 O 0 0 0 0 0 0 -2.4742 0.2016 -0.0555 C 0 0 0 0 0 0 -2.5442 1.6041 0.1000 C 0 0 0 0 0 0 -1.3909 2.4022 -0.0195 C 0 0 0 0 0 0 -0.1462 1.8118 -0.3009 C 0 0 0 0 0 0 -0.0655 0.4088 -0.4906 C 0 0 0 0 0 0 -1.2231 -0.3814 -0.3567 C 0 0 0 0 0 0 1.1282 -0.2048 -0.7951 O 0 0 0 0 0 0 2.1445 0.6814 -1.2515 C 0 0 0 0 0 0 2.2043 1.9114 -0.3321 C 0 0 0 0 0 0 0.9679 2.6137 -0.3961 O 0 0 0 0 0 0 -7.3576 0.3298 1.7944 O 0 0 0 0 0 0 -3.2245 1.8154 4.7008 H 0 0 0 0 0 0 -5.5283 2.5577 5.2931 H 0 0 0 0 0 0 -7.4555 1.8370 3.9026 H 0 0 0 0 0 0 -2.8593 0.3714 2.7248 H 0 0 0 0 0 0 -3.5146 -2.1049 -1.6463 H 0 0 0 0 0 0 -3.4895 2.0818 0.3155 H 0 0 0 0 0 0 -1.4584 3.4722 0.1111 H 0 0 0 0 0 0 -1.1374 -1.4499 -0.4884 H 0 0 0 0 0 0 3.0996 0.1560 -1.2464 H 0 0 0 0 0 0 1.9432 0.9770 -2.2822 H 0 0 0 0 0 0 2.4100 1.6162 0.6979 H 0 0 0 0 0 0 3.0068 2.5802 -0.6433 H 0 0 0 0 0 0 -7.1886 -0.3609 1.1660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00408890 > 31.4554 > 8.88268e-05 > 1 > ZINC00408890-521 $$$$ ZINC00408900 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1937 -4.6350 6.7769 C 0 0 0 0 0 0 -0.2858 -3.9212 5.5540 C 0 0 0 0 0 0 -1.0094 -4.4466 4.5133 C 0 0 0 0 0 0 -1.3649 -3.2490 3.2983 S 0 0 0 0 0 0 -0.4867 -2.0604 4.2577 C 0 0 0 0 0 0 -0.0006 -2.5638 5.3956 N 0 0 0 0 0 0 -0.3599 -0.6752 3.8370 C 0 0 0 0 0 0 -0.5905 0.4554 4.6697 C 0 0 0 0 0 0 -0.4666 1.5951 4.0012 N 0 0 0 0 0 0 -0.0185 1.8452 1.9801 H 0 0 0 0 0 0 -0.1295 1.1987 2.7535 N 0 0 0 0 0 0 -0.0301 -0.1676 2.6075 C 0 0 0 0 0 0 0.3906 -0.7769 1.3389 C 0 0 0 0 0 0 1.1479 -1.9687 1.3661 C 0 0 0 0 0 0 1.5765 -2.5956 0.1813 C 0 0 0 0 0 0 1.2630 -2.0302 -1.0761 C 0 0 0 0 0 0 0.5272 -0.8309 -1.1117 C 0 0 0 0 0 0 0.0980 -0.1992 0.0739 C 0 0 0 0 0 0 -0.5969 0.9757 -0.0327 O 0 0 0 0 0 0 1.6367 -2.5710 -2.2867 O 0 0 0 0 0 0 2.3791 -3.7819 -2.2792 C 0 0 0 0 0 0 -0.2668 -4.2234 7.6751 H 0 0 0 0 0 0 -0.0430 -5.6982 6.7409 H 0 0 0 0 0 0 1.2740 -4.5401 6.8875 H 0 0 0 0 0 0 -1.3629 -5.4589 4.3889 H 0 0 0 0 0 0 -0.8684 0.4791 5.7136 H 0 0 0 0 0 0 1.4121 -2.4141 2.3141 H 0 0 0 0 0 0 2.1469 -3.5078 0.2678 H 0 0 0 0 0 0 0.3013 -0.3970 -2.0743 H 0 0 0 0 0 0 -0.8420 1.1890 -0.9212 H 0 0 0 0 0 0 1.8175 -4.5913 -1.8107 H 0 0 0 0 0 0 2.5915 -4.0801 -3.3058 H 0 0 0 0 0 0 3.3347 -3.6606 -1.7672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00408900 > 16.8692 > 5.64885e-05 > 1 > ZINC00408900-522 $$$$ ZINC00409966 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.2790 1.5666 -0.6263 C 0 0 0 0 0 0 -4.3081 1.2142 0.4783 C 0 0 0 0 0 0 -4.7096 0.4212 1.5676 C 0 0 0 0 0 0 -3.7663 0.1242 2.5660 C 0 0 0 0 0 0 -2.4634 0.6360 2.4393 C 0 0 0 0 0 0 -2.1527 1.4147 1.3072 C 0 0 0 0 0 0 -3.0606 1.7086 0.3510 N 0 0 0 0 0 0 -0.7632 2.0045 1.1111 C 0 0 0 0 0 0 0.0298 1.4195 -0.0825 C 0 0 1 0 0 0 1.4909 1.8131 -0.0407 C 0 0 0 0 0 0 2.0502 3.1015 -0.1103 C 0 0 0 0 0 0 3.4579 3.2185 -0.0487 C 0 0 0 0 0 0 4.2742 2.0662 0.0739 C 0 0 0 0 0 0 3.6986 0.7765 0.1320 C 0 0 0 0 0 0 2.2978 0.6882 0.0704 C 0 0 0 0 0 0 1.4926 -0.4504 0.0903 N 0 0 0 0 0 0 0.2009 -0.1191 -0.0106 C 0 0 0 0 0 0 -0.7232 -0.9253 -0.0851 O 0 0 0 0 0 0 -0.5736 1.7951 -1.3063 O 0 0 0 0 0 0 -5.8220 2.4758 -0.3701 H 0 0 0 0 0 0 -4.7533 1.7332 -1.5670 H 0 0 0 0 0 0 -5.9988 0.7627 -0.7792 H 0 0 0 0 0 0 -5.7183 0.0421 1.6377 H 0 0 0 0 0 0 -4.0379 -0.4850 3.4155 H 0 0 0 0 0 0 -1.7202 0.4183 3.1916 H 0 0 0 0 0 0 -0.1962 1.8408 2.0280 H 0 0 0 0 0 0 -0.8519 3.0858 1.0060 H 0 0 0 0 0 0 1.4180 3.9711 -0.2181 H 0 0 0 0 0 0 3.9153 4.1962 -0.1030 H 0 0 0 0 0 0 5.3484 2.1745 0.1146 H 0 0 0 0 0 0 4.3182 -0.1046 0.2149 H 0 0 0 0 0 0 1.8427 -1.3938 0.1068 H 0 0 0 0 0 0 -1.4848 1.5279 -1.2239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 33 1 0 0 0 M END > ZINC00409966 > 9_R_19_17_10_8 > -10.1761 > 0.00011272 > 1 > 9_R_19_17_10_8 > 9_R_19_17_10_8 > ZINC00409966-523 $$$$ ZINC00409967 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3076 3.9494 -1.0439 C 0 0 0 0 0 0 1.1707 3.1736 -0.4182 C 0 0 0 0 0 0 1.3800 1.8989 0.1386 C 0 0 0 0 0 0 0.2869 1.2315 0.7172 C 0 0 0 0 0 0 -0.9673 1.8657 0.7193 C 0 0 0 0 0 0 -1.0763 3.1460 0.1432 C 0 0 0 0 0 0 -0.0311 3.7824 -0.4263 N 0 0 0 0 0 0 -2.4040 3.8857 0.1278 C 0 0 0 0 0 0 -2.7496 4.6725 1.4164 C 0 0 2 0 0 0 -3.8362 5.6935 1.1576 C 0 0 0 0 0 0 -5.1696 5.4729 0.7688 C 0 0 0 0 0 0 -5.9992 6.6012 0.5748 C 0 0 0 0 0 0 -5.4957 7.9114 0.7728 C 0 0 0 0 0 0 -4.1559 8.1175 1.1734 C 0 0 0 0 0 0 -3.3518 6.9802 1.3575 C 0 0 0 0 0 0 -2.0217 6.9086 1.7739 N 0 0 0 0 0 0 -1.6371 5.6338 1.8954 C 0 0 0 0 0 0 -0.6161 5.2573 2.4675 O 0 0 0 0 0 0 -3.0897 3.7952 2.4743 O 0 0 0 0 0 0 1.9716 4.4572 -1.9481 H 0 0 0 0 0 0 2.6738 4.6998 -0.3435 H 0 0 0 0 0 0 3.1337 3.2905 -1.3101 H 0 0 0 0 0 0 2.3579 1.4410 0.1294 H 0 0 0 0 0 0 0.4093 0.2519 1.1554 H 0 0 0 0 0 0 -1.8265 1.3813 1.1606 H 0 0 0 0 0 0 -2.3731 4.5824 -0.7116 H 0 0 0 0 0 0 -3.2036 3.1836 -0.1068 H 0 0 0 0 0 0 -5.5443 4.4691 0.6303 H 0 0 0 0 0 0 -7.0288 6.4622 0.2771 H 0 0 0 0 0 0 -6.1455 8.7616 0.6232 H 0 0 0 0 0 0 -3.7721 9.1142 1.3359 H 0 0 0 0 0 0 -1.4827 7.6993 2.0856 H 0 0 0 0 0 0 -2.2573 3.5208 2.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 33 1 0 0 0 M END > ZINC00409967 > 9_S_19_17_10_8 > -9.2191 > 0.000162356 > 1 > 9_S_19_17_10_8 > 9_S_19_17_10_8 > ZINC00409967-524 $$$$ ZINC00410055 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.8204 -1.7304 7.2020 C 0 0 0 0 0 0 4.1020 -1.2453 6.8741 C 0 0 0 0 0 0 4.6700 -1.5377 5.6185 C 0 0 0 0 0 0 3.9521 -2.3146 4.6872 C 0 0 0 0 0 0 2.6663 -2.8087 5.0142 C 0 0 0 0 0 0 2.1046 -2.5137 6.2747 C 0 0 0 0 0 0 1.9361 -3.6739 4.0243 C 0 0 0 0 0 0 0.8881 -4.2578 4.2975 O 0 0 0 0 0 0 2.5430 -3.8019 2.8369 N 0 0 0 0 0 0 3.5943 -2.9045 2.3498 C 0 0 2 0 0 0 4.1800 -3.4568 1.6137 H 0 0 0 0 0 0 4.4715 -2.5902 3.4746 N 0 0 0 0 0 0 3.0687 -1.6392 1.6656 C 0 0 0 0 0 0 3.9945 -0.6355 1.2756 C 0 0 0 0 0 0 3.5663 0.5458 0.6312 C 0 0 0 0 0 0 2.1943 0.7044 0.3799 C 0 0 0 0 0 0 1.2793 -0.2710 0.7499 C 0 0 0 0 0 0 1.6885 -1.4531 1.3903 C 0 0 0 0 0 0 -0.1255 0.1194 0.3817 C 0 0 0 0 0 0 0.0120 1.5866 -0.0917 C 0 0 0 0 0 0 1.5208 1.8734 -0.2844 C 0 0 0 0 0 0 2.3870 -1.5067 8.1664 H 0 0 0 0 0 0 4.6505 -0.6472 7.5869 H 0 0 0 0 0 0 5.6518 -1.1579 5.3776 H 0 0 0 0 0 0 1.1259 -2.8952 6.5295 H 0 0 0 0 0 0 2.1078 -4.4198 2.1725 H 0 0 0 0 0 0 5.3348 -2.1232 3.2406 H 0 0 0 0 0 0 5.0470 -0.7710 1.4736 H 0 0 0 0 0 0 4.2754 1.3074 0.3410 H 0 0 0 0 0 0 0.9478 -2.1891 1.6644 H 0 0 0 0 0 0 -0.8017 0.0212 1.2318 H 0 0 0 0 0 0 -0.4794 -0.5258 -0.4229 H 0 0 0 0 0 0 -0.5794 1.8036 -0.9815 H 0 0 0 0 0 0 -0.3584 2.2357 0.7028 H 0 0 0 0 0 0 1.7895 1.8906 -1.3411 H 0 0 0 0 0 0 1.8228 2.8180 0.1691 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 24 1 0 0 0 4 12 1 0 0 0 4 5 2 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 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 21 1 0 0 0 16 17 2 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 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 21 36 1 0 0 0 M END > ZINC00410055 > 10_S_9_12_13_11 > -9.65677 > 0.000157201 > 1 > 10_S_9_12_13_11 > 10_S_9_12_13_11 > ZINC00410055-525 $$$$ ZINC00410173 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.5605 -4.0579 4.6058 C 0 0 0 0 0 0 -2.1886 -4.1953 3.3524 C 0 0 0 0 0 0 -1.5487 -3.7312 2.1863 C 0 0 0 0 0 0 -0.2792 -3.1254 2.2746 C 0 0 0 0 0 0 0.3579 -2.9896 3.5296 C 0 0 0 0 0 0 -0.2882 -3.4587 4.6938 C 0 0 0 0 0 0 1.7289 -2.3792 3.6026 C 0 0 0 0 0 0 2.3869 -2.3571 4.6417 O 0 0 0 0 0 0 2.1942 -1.8758 2.4525 N 0 0 0 0 0 0 1.4256 -1.6954 1.2180 C 0 0 1 0 0 0 2.0981 -1.9032 0.3848 H 0 0 0 0 0 0 0.3344 -2.6640 1.1693 N 0 0 0 0 0 0 0.8902 -0.2478 1.1253 C 0 0 1 0 0 0 0.2109 -0.0836 1.9647 H 0 0 0 0 0 0 1.9894 0.8597 1.1679 C 0 0 0 0 0 0 1.6634 1.7231 -0.0726 C 0 0 2 0 0 0 2.0759 2.7327 -0.0841 H 0 0 0 0 0 0 0.1340 1.6314 -0.0710 C 0 0 0 0 0 0 0.1275 0.1016 -0.1816 C 0 0 1 0 0 0 -0.8584 -0.3499 -0.2970 H 0 0 0 0 0 0 1.0569 -0.0737 -1.3666 C 0 0 0 0 0 0 1.9739 0.8929 -1.2992 C 0 0 0 0 0 0 -2.0504 -4.4164 5.4998 H 0 0 0 0 0 0 -3.1622 -4.6579 3.2847 H 0 0 0 0 0 0 -2.0402 -3.8406 1.2310 H 0 0 0 0 0 0 0.1988 -3.3627 5.6541 H 0 0 0 0 0 0 3.1248 -1.4928 2.4850 H 0 0 0 0 0 0 -0.1712 -2.7244 0.2969 H 0 0 0 0 0 0 3.0022 0.4581 1.1156 H 0 0 0 0 0 0 1.9115 1.4413 2.0875 H 0 0 0 0 0 0 -0.3238 2.1239 -0.9317 H 0 0 0 0 0 0 -0.3318 2.0147 0.8395 H 0 0 0 0 0 0 0.9829 -0.8663 -2.0974 H 0 0 0 0 0 0 2.8101 1.0613 -1.9628 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 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 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 11 1 0 0 0 10 12 1 0 0 0 10 13 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 22 1 0 0 0 16 18 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 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00410173 > 10_R_9_12_13_11 > 13_S_10_19_15_14 > 16_S_22_15_18_17 > 19_S_13_21_18_20 > 43.6634 > 0.000104776 > 1 > 10_R_9_12_13_11 > 13_S_10_19_15_14 > 16_S_22_15_18_17 > 19_S_13_21_18_20 > 10_R_9_12_13_11 > 13_S_10_19_15_14 > 16_S_22_15_18_17 > 19_S_13_21_18_20 > ZINC00410173-526 $$$$ ZINC00410298 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.7002 3.3532 -6.5975 C 0 0 0 0 0 0 -4.7740 3.3967 -5.1801 O 0 0 0 0 0 0 -4.0333 2.4833 -4.4629 C 0 0 0 0 0 0 -3.2386 1.4664 -5.0453 C 0 0 0 0 0 0 -2.5217 0.5729 -4.2281 C 0 0 0 0 0 0 -2.5873 0.6850 -2.8269 C 0 0 0 0 0 0 -3.3660 1.7004 -2.2255 C 0 0 0 0 0 0 -4.0884 2.5840 -3.0592 C 0 0 0 0 0 0 -3.4681 1.8357 -0.7026 C 0 0 1 0 0 0 -4.4116 1.3842 -0.3928 H 0 0 0 0 0 0 -2.3910 1.1658 0.0235 N 0 0 0 0 0 0 -1.1904 1.7626 0.1631 C 0 0 0 0 0 0 -0.0264 0.9997 0.3847 C 0 0 0 0 0 0 1.2214 1.6432 0.5028 C 0 0 0 0 0 0 1.3070 3.0462 0.4038 C 0 0 0 0 0 0 0.1423 3.8108 0.1917 C 0 0 0 0 0 0 -1.1108 3.1734 0.0706 C 0 0 0 0 0 0 -2.3730 3.9725 -0.1095 C 0 0 0 0 0 0 -2.3974 5.2006 -0.0395 O 0 0 0 0 0 0 -3.4801 3.2370 -0.2765 N 0 0 0 0 0 0 -5.3185 4.1480 -7.0143 H 0 0 0 0 0 0 -3.6796 3.5112 -6.9487 H 0 0 0 0 0 0 -5.0749 2.4057 -6.9870 H 0 0 0 0 0 0 -3.1637 1.3492 -6.1153 H 0 0 0 0 0 0 -1.9177 -0.2012 -4.6785 H 0 0 0 0 0 0 -2.0265 -0.0121 -2.2227 H 0 0 0 0 0 0 -4.6998 3.3612 -2.6260 H 0 0 0 0 0 0 -2.4118 0.1565 0.0236 H 0 0 0 0 0 0 -0.0790 -0.0763 0.4600 H 0 0 0 0 0 0 2.1147 1.0595 0.6698 H 0 0 0 0 0 0 2.2646 3.5385 0.4969 H 0 0 0 0 0 0 0.2052 4.8881 0.1288 H 0 0 0 0 0 0 -4.3487 3.7421 -0.3306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00410298 > 9_S_20_11_7_10 > -20.5418 > 8.97513e-05 > 1 > 9_S_20_11_7_10 > 9_S_20_11_7_10 > ZINC00410298-527 $$$$ ZINC00410299 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7047 5.6328 -4.2723 C 0 0 0 0 0 0 3.4351 5.0650 -2.9991 O 0 0 0 0 0 0 2.5704 3.9948 -2.9352 C 0 0 0 0 0 0 1.9679 3.3868 -4.0630 C 0 0 0 0 0 0 1.1016 2.2902 -3.8979 C 0 0 0 0 0 0 0.8260 1.7917 -2.6111 C 0 0 0 0 0 0 1.4085 2.3916 -1.4710 C 0 0 0 0 0 0 2.2843 3.4858 -1.6535 C 0 0 0 0 0 0 1.1385 1.8596 -0.0595 C 0 0 2 0 0 0 1.9926 1.2469 0.2321 H 0 0 0 0 0 0 -0.0618 1.0315 0.0400 N 0 0 0 0 0 0 -1.2773 1.6048 0.1445 C 0 0 0 0 0 0 -2.4384 0.9138 -0.2563 C 0 0 0 0 0 0 -3.6958 1.5420 -0.1613 C 0 0 0 0 0 0 -3.7952 2.8564 0.3366 C 0 0 0 0 0 0 -2.6359 3.5449 0.7467 C 0 0 0 0 0 0 -1.3726 2.9230 0.6528 C 0 0 0 0 0 0 -0.1274 3.6215 1.1279 C 0 0 0 0 0 0 -0.1555 4.6978 1.7233 O 0 0 0 0 0 0 1.0079 2.9420 0.9185 N 0 0 0 0 0 0 2.7941 6.0045 -4.7442 H 0 0 0 0 0 0 4.3821 6.4783 -4.1528 H 0 0 0 0 0 0 4.1887 4.9140 -4.9347 H 0 0 0 0 0 0 2.1552 3.7408 -5.0650 H 0 0 0 0 0 0 0.6456 1.8302 -4.7624 H 0 0 0 0 0 0 0.1568 0.9504 -2.5117 H 0 0 0 0 0 0 2.7516 3.9553 -0.8010 H 0 0 0 0 0 0 -0.0129 0.1194 -0.3896 H 0 0 0 0 0 0 -2.3747 -0.0930 -0.6418 H 0 0 0 0 0 0 -4.5861 1.0146 -0.4709 H 0 0 0 0 0 0 -4.7608 3.3361 0.4110 H 0 0 0 0 0 0 -2.7126 4.5484 1.1411 H 0 0 0 0 0 0 1.8494 3.3526 1.2871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00410299 > 9_R_20_11_7_10 > -20.5418 > 0.000153091 > 1 > 9_R_20_11_7_10 > 9_R_20_11_7_10 > ZINC00410299-528 $$$$ ZINC00416691 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4501 4.0621 -0.2641 C 0 0 0 0 0 0 1.1698 3.2585 -0.1658 C 0 0 0 0 0 0 1.2229 1.8578 -0.0124 C 0 0 0 0 0 0 0.0327 1.1105 0.0781 C 0 0 0 0 0 0 -1.2176 1.7617 0.0172 C 0 0 0 0 0 0 -1.2704 3.1628 -0.1447 C 0 0 0 0 0 0 -0.0795 3.9085 -0.2340 C 0 0 0 0 0 0 -2.4075 1.0090 0.1092 N 0 0 0 0 0 0 -2.7544 -0.0036 -0.6897 C 0 0 0 0 0 0 -3.9554 -0.4980 -0.3961 N 0 0 0 0 0 0 -4.4074 0.2666 0.6755 N 0 0 0 0 0 0 -3.4444 1.1604 0.9579 C 0 0 0 0 0 0 -3.5636 2.1385 2.0405 C 0 0 0 0 0 0 -2.4751 2.4198 2.8959 C 0 0 0 0 0 0 -2.6038 3.3741 3.9238 C 0 0 0 0 0 0 -3.8252 4.0505 4.1086 C 0 0 0 0 0 0 -4.9172 3.7703 3.2645 C 0 0 0 0 0 0 -4.7859 2.8164 2.2364 C 0 0 0 0 0 0 -3.9483 4.9574 5.0854 N 0 0 0 0 0 0 2.7536 4.1608 -1.3066 H 0 0 0 0 0 0 2.3154 5.0617 0.1504 H 0 0 0 0 0 0 3.2585 3.5782 0.2848 H 0 0 0 0 0 0 2.1760 1.3509 0.0376 H 0 0 0 0 0 0 0.0857 0.0384 0.2025 H 0 0 0 0 0 0 -2.2227 3.6714 -0.1970 H 0 0 0 0 0 0 -0.1311 4.9812 -0.3548 H 0 0 0 0 0 0 -2.1394 -0.3744 -1.4970 H 0 0 0 0 0 0 -1.5357 1.9030 2.7676 H 0 0 0 0 0 0 -1.7583 3.5784 4.5642 H 0 0 0 0 0 0 -5.8609 4.2794 3.3947 H 0 0 0 0 0 0 -5.6268 2.6015 1.5925 H 0 0 0 0 0 0 -4.8561 5.3267 5.3285 H 0 0 0 0 0 0 -3.2354 5.0482 5.7944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00416691 > 21.1479 > 9.70186e-05 > 1 > ZINC00416691-529 $$$$ ZINC00418221 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.6041 0.3708 3.5950 C 0 0 0 0 0 0 0.7247 1.6121 2.7017 C 0 0 0 0 0 0 0.7889 1.2919 1.2382 C 0 0 0 0 0 0 -0.1072 1.5793 0.2244 C 0 0 0 0 0 0 0.3381 1.2096 -1.0521 N 0 0 0 0 0 0 1.5134 0.5958 -1.0067 C 0 0 0 0 0 0 2.1947 0.4674 0.6042 S 0 0 0 0 0 0 2.1610 0.1101 -2.1209 N 0 0 0 0 0 0 -1.3732 2.3127 0.4256 C 0 0 0 0 0 0 -1.6121 3.3905 -0.3486 C 0 0 0 0 0 0 -2.8539 4.1465 -0.2804 C 0 0 0 0 0 0 -3.0879 5.2926 -1.0662 C 0 0 0 0 0 0 -4.3096 5.9837 -0.9460 C 0 0 0 0 0 0 -5.2905 5.5281 -0.0427 C 0 0 0 0 0 0 -5.0502 4.3811 0.7402 C 0 0 0 0 0 0 -3.8295 3.6866 0.6232 C 0 0 0 0 0 0 -3.6122 2.5644 1.3899 O 0 0 0 0 0 0 -2.4589 1.8181 1.3338 C 0 0 0 0 0 0 -2.3503 0.7958 2.0082 O 0 0 0 0 0 0 1.4629 -0.2900 3.4770 H 0 0 0 0 0 0 0.5453 0.6528 4.6463 H 0 0 0 0 0 0 -0.2916 -0.2033 3.3567 H 0 0 0 0 0 0 1.6230 2.1629 2.9822 H 0 0 0 0 0 0 -0.1041 2.2876 2.9109 H 0 0 0 0 0 0 2.9091 -0.5542 -1.9959 H 0 0 0 0 0 0 1.6242 0.0198 -2.9696 H 0 0 0 0 0 0 -0.8634 3.7219 -1.0536 H 0 0 0 0 0 0 -2.3367 5.6435 -1.7590 H 0 0 0 0 0 0 -4.4945 6.8629 -1.5468 H 0 0 0 0 0 0 -6.2282 6.0571 0.0497 H 0 0 0 0 0 0 -5.8033 4.0308 1.4310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00418221 > 2.3367 > 9.12402e-05 > 1 > ZINC00418221-530 $$$$ ZINC00423042 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.5491 6.7486 -2.3219 C 0 0 0 0 0 0 6.2248 5.8722 -1.1299 C 0 0 0 0 0 0 7.1066 5.8151 -0.0311 C 0 0 0 0 0 0 6.8051 4.9980 1.0754 C 0 0 0 0 0 0 5.6230 4.2335 1.0885 C 0 0 0 0 0 0 4.7360 4.2838 -0.0104 C 0 0 0 0 0 0 5.0416 5.1055 -1.1192 C 0 0 0 0 0 0 3.5400 3.5094 -0.0015 N 0 0 0 0 0 0 3.5965 2.2475 -0.5173 C 0 0 0 0 0 0 4.6206 1.7410 -0.9873 O 0 0 0 0 0 0 2.3239 1.4470 -0.5004 C 0 0 0 0 0 0 2.2595 0.1303 -1.0060 C 0 0 0 0 0 0 1.0412 -0.5785 -0.9671 C 0 0 0 0 0 0 -0.1111 0.0260 -0.4243 C 0 0 0 0 0 0 -0.0501 1.3399 0.0811 C 0 0 0 0 0 0 1.1716 2.0410 0.0382 C 0 0 0 0 0 0 1.2789 3.3534 0.5309 N 0 0 0 0 0 0 0.4609 3.7959 0.9217 H 0 0 0 0 0 0 2.4115 4.0806 0.5219 C 0 0 0 0 0 0 2.3783 5.2199 0.9832 O 0 0 0 0 0 0 7.0535 6.1642 -3.0917 H 0 0 0 0 0 0 5.6399 7.1713 -2.7505 H 0 0 0 0 0 0 7.2003 7.5749 -2.0354 H 0 0 0 0 0 0 8.0174 6.3966 -0.0315 H 0 0 0 0 0 0 7.4822 4.9571 1.9160 H 0 0 0 0 0 0 5.4014 3.6103 1.9425 H 0 0 0 0 0 0 4.3675 5.1472 -1.9625 H 0 0 0 0 0 0 3.1427 -0.3344 -1.4226 H 0 0 0 0 0 0 0.9916 -1.5866 -1.3541 H 0 0 0 0 0 0 -1.0432 -0.5198 -0.3959 H 0 0 0 0 0 0 -0.9377 1.7962 0.4955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00423042 > 16.9581 > 0.000126017 > 1 > ZINC00423042-531 $$$$ ZINC00423044 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.8305 6.9730 1.3884 C 0 0 0 0 0 0 8.3382 6.6842 -0.0337 C 0 0 0 0 0 0 7.0777 5.8418 -0.0366 C 0 0 0 0 0 0 5.8117 6.4616 -0.0041 C 0 0 0 0 0 0 4.6402 5.6808 -0.0024 C 0 0 0 0 0 0 4.7268 4.2703 -0.0309 C 0 0 0 0 0 0 5.9970 3.6509 -0.0611 C 0 0 0 0 0 0 7.1664 4.4348 -0.0634 C 0 0 0 0 0 0 3.5413 3.4775 -0.0274 N 0 0 0 0 0 0 2.9090 3.2835 1.1665 C 0 0 0 0 0 0 3.3033 3.7533 2.2390 O 0 0 0 0 0 0 1.6612 2.4449 1.1493 C 0 0 0 0 0 0 0.9220 2.1763 2.3218 C 0 0 0 0 0 0 -0.2421 1.3837 2.2525 C 0 0 0 0 0 0 -0.6677 0.8599 1.0146 C 0 0 0 0 0 0 0.0679 1.1261 -0.1573 C 0 0 0 0 0 0 1.2300 1.9192 -0.0788 C 0 0 0 0 0 0 1.9947 2.2106 -1.2218 N 0 0 0 0 0 0 1.6992 1.8418 -2.1131 H 0 0 0 0 0 0 3.1123 2.9605 -1.2205 C 0 0 0 0 0 0 3.6926 3.1450 -2.2888 O 0 0 0 0 0 0 8.0768 7.5128 1.9625 H 0 0 0 0 0 0 9.0559 6.0486 1.9210 H 0 0 0 0 0 0 9.7363 7.5791 1.3727 H 0 0 0 0 0 0 9.1161 6.1707 -0.6003 H 0 0 0 0 0 0 8.1468 7.6208 -0.5591 H 0 0 0 0 0 0 5.7344 7.5388 0.0227 H 0 0 0 0 0 0 3.6770 6.1690 0.0246 H 0 0 0 0 0 0 6.0795 2.5741 -0.0845 H 0 0 0 0 0 0 8.1321 3.9513 -0.0847 H 0 0 0 0 0 0 1.2475 2.5773 3.2719 H 0 0 0 0 0 0 -0.8082 1.1778 3.1501 H 0 0 0 0 0 0 -1.5602 0.2528 0.9648 H 0 0 0 0 0 0 -0.2649 0.7210 -1.1022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC00423044 > 14.2855 > 0.000110474 > 1 > ZINC00423044-532 $$$$ ZINC00424179 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -5.1229 1.9417 5.5620 C 0 0 0 0 0 0 -4.6889 0.7234 6.1233 C 0 0 0 0 0 0 -3.9505 -0.1910 5.3461 C 0 0 0 0 0 0 -3.6518 0.1246 4.0057 C 0 0 0 0 0 0 -4.0799 1.3350 3.4384 C 0 0 0 0 0 0 -4.8194 2.2494 4.2199 C 0 0 0 0 0 0 -3.7275 1.6127 2.0037 C 0 0 0 0 0 0 -4.0978 2.6727 1.4879 O 0 0 0 0 0 0 -3.0192 0.6526 1.3405 N 0 0 0 0 0 0 -2.5939 -0.5184 1.9090 C 0 0 0 0 0 0 -1.9380 -1.3661 1.3066 O 0 0 0 0 0 0 -2.9181 -0.7568 3.1931 N 0 0 0 0 0 0 -2.5936 -1.6267 3.5881 H 0 0 0 0 0 0 -2.5797 0.9536 -0.0389 C 0 0 0 0 0 0 -1.2765 1.7389 -0.0898 C 0 0 0 0 0 0 -1.3032 3.1562 -0.1693 C 0 0 0 0 0 0 -0.1026 3.9015 -0.2023 C 0 0 0 0 0 0 1.1084 3.1939 -0.1532 C 0 0 0 0 0 0 1.1394 1.8172 -0.0746 C 0 0 0 0 0 0 -0.0381 1.0537 -0.0404 C 0 0 0 0 0 0 2.4278 1.3928 -0.0385 O 0 0 0 0 0 0 3.2158 2.5538 -0.1010 C 0 0 0 0 0 0 2.3761 3.6777 -0.1692 O 0 0 0 0 0 0 -5.6884 2.6417 6.1609 H 0 0 0 0 0 0 -4.9226 0.4908 7.1524 H 0 0 0 0 0 0 -3.6210 -1.1223 5.7842 H 0 0 0 0 0 0 -5.1520 3.1850 3.7915 H 0 0 0 0 0 0 -3.3497 1.5079 -0.5792 H 0 0 0 0 0 0 -2.4617 0.0435 -0.6301 H 0 0 0 0 0 0 -2.2494 3.6782 -0.2001 H 0 0 0 0 0 0 -0.1131 4.9795 -0.2615 H 0 0 0 0 0 0 0.0091 -0.0239 0.0232 H 0 0 0 0 0 0 3.8501 2.5171 -0.9874 H 0 0 0 0 0 0 3.8424 2.6187 0.7892 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00424179 > 2.09397 > 0.000163066 > 1 > ZINC00424179-533 $$$$ ZINC00424210 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.2691 6.6185 -2.4884 C 0 0 0 0 0 0 7.0769 5.8477 -2.4690 O 0 0 0 0 0 0 6.5554 5.4864 -1.2460 C 0 0 0 0 0 0 7.1307 5.8312 0.0007 C 0 0 0 0 0 0 6.5297 5.4190 1.2061 C 0 0 0 0 0 0 5.3394 4.6522 1.1954 C 0 0 0 0 0 0 4.7666 4.3089 -0.0504 C 0 0 0 0 0 0 5.3723 4.7244 -1.2570 C 0 0 0 0 0 0 3.5703 3.5378 -0.0808 N 0 0 0 0 0 0 3.6936 2.1810 -0.0513 C 0 0 0 0 0 0 4.7770 1.5869 -0.0877 O 0 0 0 0 0 0 2.4194 1.3845 -0.0005 C 0 0 0 0 0 0 2.4178 -0.0271 0.0245 C 0 0 0 0 0 0 1.1951 -0.7275 0.0739 C 0 0 0 0 0 0 -0.0242 -0.0200 0.0986 C 0 0 0 0 0 0 -0.0259 1.3889 0.0736 C 0 0 0 0 0 0 1.2005 2.0811 0.0240 C 0 0 0 0 0 0 1.2463 3.4864 -0.0049 N 0 0 0 0 0 0 0.3805 4.0035 0.0105 H 0 0 0 0 0 0 2.3802 4.2101 -0.0576 C 0 0 0 0 0 0 2.2921 5.4364 -0.1015 O 0 0 0 0 0 0 4.6939 4.2126 2.3334 O 0 0 0 0 0 0 5.2560 4.5410 3.5945 C 0 0 0 0 0 0 9.0972 6.0836 -2.0214 H 0 0 0 0 0 0 8.5493 6.8212 -3.5220 H 0 0 0 0 0 0 8.1309 7.5790 -1.9902 H 0 0 0 0 0 0 8.0368 6.4137 0.0613 H 0 0 0 0 0 0 7.0058 5.7068 2.1300 H 0 0 0 0 0 0 4.9281 4.4587 -2.2047 H 0 0 0 0 0 0 3.3528 -0.5702 0.0065 H 0 0 0 0 0 0 1.1937 -1.8083 0.0933 H 0 0 0 0 0 0 -0.9595 -0.5596 0.1366 H 0 0 0 0 0 0 -0.9645 1.9240 0.0924 H 0 0 0 0 0 0 6.2571 4.1223 3.7058 H 0 0 0 0 0 0 5.2949 5.6207 3.7444 H 0 0 0 0 0 0 4.6340 4.1212 4.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00424210 > 6.68042 > 0.000122352 > 1 > ZINC00424210-534 $$$$ ZINC00424211 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.8885 7.0104 -1.2173 C 0 0 0 0 0 0 8.2674 6.5728 -0.0175 O 0 0 0 0 0 0 7.1115 5.8292 -0.1166 C 0 0 0 0 0 0 6.4993 5.4703 -1.3416 C 0 0 0 0 0 0 5.3179 4.7074 -1.3464 C 0 0 0 0 0 0 4.7347 4.2946 -0.1293 C 0 0 0 0 0 0 5.3297 4.6426 1.1048 C 0 0 0 0 0 0 6.5199 5.4114 1.0925 C 0 0 0 0 0 0 4.7042 4.2049 2.2554 O 0 0 0 0 0 0 5.2899 4.5372 3.5049 C 0 0 0 0 0 0 3.5397 3.5224 -0.1366 N 0 0 0 0 0 0 3.6652 2.1661 -0.0965 C 0 0 0 0 0 0 4.7473 1.5726 -0.1667 O 0 0 0 0 0 0 2.3941 1.3692 0.0021 C 0 0 0 0 0 0 2.3952 -0.0419 0.0469 C 0 0 0 0 0 0 1.1754 -0.7427 0.1417 C 0 0 0 0 0 0 -0.0436 -0.0360 0.1918 C 0 0 0 0 0 0 -0.0481 1.3723 0.1471 C 0 0 0 0 0 0 1.1755 2.0649 0.0522 C 0 0 0 0 0 0 1.2185 3.4697 0.0016 N 0 0 0 0 0 0 0.3525 3.9859 0.0325 H 0 0 0 0 0 0 2.3494 4.1935 -0.0947 C 0 0 0 0 0 0 2.2581 5.4184 -0.1657 O 0 0 0 0 0 0 9.1958 6.1674 -1.8376 H 0 0 0 0 0 0 8.2296 7.6625 -1.7924 H 0 0 0 0 0 0 9.7836 7.5814 -0.9712 H 0 0 0 0 0 0 6.9147 5.7672 -2.2920 H 0 0 0 0 0 0 4.8598 4.4406 -2.2872 H 0 0 0 0 0 0 7.0093 5.7006 2.0089 H 0 0 0 0 0 0 5.3309 5.6174 3.6512 H 0 0 0 0 0 0 4.6837 4.1190 4.3083 H 0 0 0 0 0 0 6.2935 4.1199 3.5982 H 0 0 0 0 0 0 3.3299 -0.5844 0.0100 H 0 0 0 0 0 0 1.1760 -1.8231 0.1767 H 0 0 0 0 0 0 -0.9767 -0.5759 0.2649 H 0 0 0 0 0 0 -0.9864 1.9067 0.1859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00424211 > 6.06045 > 6.19105e-05 > 1 > ZINC00424211-535 $$$$ ZINC00426024 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.4605 -2.6683 -0.2606 C 0 0 0 0 0 0 4.2815 -1.7840 -0.6982 C 0 0 2 0 0 0 3.4175 -2.4428 -0.8088 H 0 0 0 0 0 0 4.5446 -1.1922 -2.0703 C 0 0 0 0 0 0 5.1540 -0.0086 -2.2213 C 0 0 0 0 0 0 5.6339 0.7878 -1.0260 C 0 0 0 0 0 0 4.6853 0.6660 0.1975 C 0 0 2 0 0 0 5.2413 0.8985 1.1061 H 0 0 0 0 0 0 3.9446 -0.6869 0.3566 C 0 0 1 0 0 0 4.1081 -1.0827 1.3595 H 0 0 0 0 0 0 2.4730 -0.2624 0.3051 C 0 0 0 0 0 0 1.5611 -1.0876 0.3819 O 0 0 0 0 0 0 2.3334 1.0670 0.1822 N 0 0 0 0 0 0 3.5319 1.6667 0.1127 C 0 0 0 0 0 0 3.7372 2.8770 0.0044 O 0 0 0 0 0 0 1.0743 1.7531 0.1207 C 0 0 0 0 0 0 0.0389 1.4445 1.0372 C 0 0 0 0 0 0 -1.1966 2.1169 0.9752 C 0 0 0 0 0 0 -1.4132 3.1088 0.0014 C 0 0 0 0 0 0 -0.3937 3.4295 -0.9120 C 0 0 0 0 0 0 0.8419 2.7540 -0.8559 C 0 0 0 0 0 0 -0.6103 4.3973 -1.8478 O 0 0 0 0 0 0 6.3730 -2.0849 -0.1327 H 0 0 0 0 0 0 5.2497 -3.1675 0.6858 H 0 0 0 0 0 0 5.6653 -3.4450 -0.9984 H 0 0 0 0 0 0 4.2457 -1.7720 -2.9332 H 0 0 0 0 0 0 5.3720 0.3783 -3.2074 H 0 0 0 0 0 0 5.7532 1.8315 -1.3230 H 0 0 0 0 0 0 6.6321 0.4366 -0.7633 H 0 0 0 0 0 0 0.1790 0.6856 1.7943 H 0 0 0 0 0 0 -1.9808 1.8711 1.6759 H 0 0 0 0 0 0 -2.3609 3.6255 -0.0443 H 0 0 0 0 0 0 1.6172 3.0065 -1.5644 H 0 0 0 0 0 0 0.1541 4.5951 -2.3659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00426024 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 45.4417 > 0.000101962 > 1 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > ZINC00426024-536 $$$$ ZINC00426192 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4673 3.9840 -0.0045 C 0 0 0 0 0 0 1.1744 3.1948 0.0020 C 0 0 0 0 0 0 1.2019 1.7880 -0.0509 C 0 0 0 0 0 0 -0.0026 1.0575 -0.0476 C 0 0 0 0 0 0 -1.2574 1.7102 0.0068 C 0 0 0 0 0 0 -1.2643 3.1245 0.0572 C 0 0 0 0 0 0 -0.0642 3.8624 0.0543 C 0 0 0 0 0 0 -2.5244 0.9413 0.0103 C 0 0 0 0 0 0 -3.7344 1.5630 0.0622 N 0 0 0 0 0 0 -4.5548 0.5122 0.0447 C 0 0 0 0 0 0 -3.9073 -0.6818 -0.0138 O 0 0 0 0 0 0 -2.5370 -0.3846 -0.0367 N 0 0 0 0 0 0 -6.0182 0.5176 0.0808 C 0 0 0 0 0 0 -6.7154 1.7452 0.1417 C 0 0 0 0 0 0 -8.1240 1.7689 0.1771 C 0 0 0 0 0 0 -8.8472 0.5604 0.1515 C 0 0 0 0 0 0 -8.1619 -0.6669 0.0909 C 0 0 0 0 0 0 -6.7535 -0.6896 0.0556 C 0 0 0 0 0 0 -10.2093 0.5673 0.1851 O 0 0 0 0 0 0 2.7631 4.2126 -1.0286 H 0 0 0 0 0 0 2.3537 4.9227 0.5385 H 0 0 0 0 0 0 3.2712 3.4186 0.4677 H 0 0 0 0 0 0 2.1446 1.2615 -0.0946 H 0 0 0 0 0 0 0.0391 -0.0216 -0.0880 H 0 0 0 0 0 0 -2.2058 3.6530 0.0984 H 0 0 0 0 0 0 -0.1017 4.9417 0.0919 H 0 0 0 0 0 0 -6.1633 2.6742 0.1614 H 0 0 0 0 0 0 -8.6357 2.7190 0.2236 H 0 0 0 0 0 0 -8.7179 -1.5934 0.0713 H 0 0 0 0 0 0 -6.2423 -1.6405 0.0090 H 0 0 0 0 0 0 -10.5888 1.4314 0.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00426192 > 13.9569 > 0.000155466 > 1 > ZINC00426192-537 $$$$ ZINC00429595 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -7.2954 2.2752 0.1027 C 0 0 0 0 0 0 -7.7888 3.5901 0.0221 C 0 0 0 0 0 0 -6.8925 4.6746 -0.0355 C 0 0 0 0 0 0 -5.4982 4.4680 -0.0141 C 0 0 0 0 0 0 -5.0120 3.1421 0.0663 C 0 0 0 0 0 0 -5.9064 2.0502 0.1249 C 0 0 0 0 0 0 -3.6185 2.9445 0.0862 C 0 0 0 0 0 0 -2.7267 4.0614 0.0265 C 0 0 0 0 0 0 -1.3364 3.6513 0.0572 C 0 0 0 0 0 0 -1.1978 2.2871 0.1267 C 0 0 0 0 0 0 -2.7184 1.4332 0.1830 S 0 0 0 0 0 0 0.0539 1.5019 0.1903 C 0 0 0 0 0 0 1.1170 2.0737 0.4208 O 0 0 0 0 0 0 -0.0259 0.1860 -0.0530 N 0 0 0 0 0 0 1.0758 -0.7208 -0.0589 C 0 0 0 0 0 0 1.0350 -1.8752 -1.0377 C 0 0 0 0 0 0 0.8306 -2.1325 0.4303 C 0 0 0 0 0 0 -3.3215 5.3474 -0.0489 C 0 0 0 0 0 0 -2.5370 6.4571 -0.1036 O 0 0 0 0 0 0 -4.6575 5.5185 -0.0689 N 0 0 0 0 0 0 -1.6216 6.2465 -0.0437 H 0 0 0 0 0 0 -7.9814 1.4413 0.1477 H 0 0 0 0 0 0 -8.8535 3.7707 0.0048 H 0 0 0 0 0 0 -7.2754 5.6828 -0.0967 H 0 0 0 0 0 0 -5.5400 1.0364 0.1874 H 0 0 0 0 0 0 -0.4984 4.3320 0.0278 H 0 0 0 0 0 0 -0.9384 -0.1916 -0.2512 H 0 0 0 0 0 0 2.0619 -0.3060 0.1513 H 0 0 0 0 0 0 0.1690 -1.9658 -1.6907 H 0 0 0 0 0 0 1.9798 -2.1918 -1.4760 H 0 0 0 0 0 0 1.6389 -2.6207 0.9718 H 0 0 0 0 0 0 -0.1725 -2.3953 0.7612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 M END > ZINC00429595 > -5.80078 > 9.60932e-05 > 1 > ZINC00429595-538 $$$$ ZINC00429595 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -7.2954 2.2752 0.1027 C 0 0 0 0 0 0 -7.7888 3.5901 0.0221 C 0 0 0 0 0 0 -6.8925 4.6746 -0.0355 C 0 0 0 0 0 0 -5.4982 4.4680 -0.0141 C 0 0 0 0 0 0 -5.0120 3.1421 0.0663 C 0 0 0 0 0 0 -5.9064 2.0502 0.1249 C 0 0 0 0 0 0 -3.6185 2.9445 0.0862 C 0 0 0 0 0 0 -2.7267 4.0614 0.0265 C 0 0 0 0 0 0 -1.3364 3.6513 0.0572 C 0 0 0 0 0 0 -1.1978 2.2871 0.1267 C 0 0 0 0 0 0 -2.7184 1.4332 0.1830 S 0 0 0 0 0 0 0.0539 1.5019 0.1903 C 0 0 0 0 0 0 1.1170 2.0737 0.4208 O 0 0 0 0 0 0 -0.0259 0.1860 -0.0530 N 0 0 0 0 0 0 1.0758 -0.7208 -0.0589 C 0 0 0 0 0 0 1.0350 -1.8752 -1.0377 C 0 0 0 0 0 0 0.8306 -2.1325 0.4303 C 0 0 0 0 0 0 -3.3215 5.3474 -0.0489 C 0 0 0 0 0 0 -2.5370 6.4571 -0.1036 O 0 0 0 0 0 0 -4.6575 5.5185 -0.0689 N 0 0 0 0 0 0 -1.6216 6.2465 -0.0437 H 0 0 0 0 0 0 -7.9814 1.4413 0.1477 H 0 0 0 0 0 0 -8.8535 3.7707 0.0048 H 0 0 0 0 0 0 -7.2754 5.6828 -0.0967 H 0 0 0 0 0 0 -5.5400 1.0364 0.1874 H 0 0 0 0 0 0 -0.4984 4.3320 0.0278 H 0 0 0 0 0 0 -0.9384 -0.1916 -0.2512 H 0 0 0 0 0 0 2.0619 -0.3060 0.1513 H 0 0 0 0 0 0 0.1690 -1.9658 -1.6907 H 0 0 0 0 0 0 1.9798 -2.1918 -1.4760 H 0 0 0 0 0 0 1.6389 -2.6207 0.9718 H 0 0 0 0 0 0 -0.1725 -2.3953 0.7612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 M END > ZINC00429595 > -5.80078 > 9.60932e-05 > 1 > ZINC00429595-539 $$$$ ZINC00431557 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.9485 -3.8113 -2.7494 C 0 0 0 0 0 0 -2.9167 -2.9383 -2.2332 N 0 0 0 0 0 0 -2.8776 -2.2945 -0.9898 C 0 0 0 0 0 0 -1.6540 -1.6036 -1.0650 C 0 0 0 0 0 0 -1.2397 -0.8034 0.0323 C 0 0 0 0 0 0 -2.1337 -0.7803 1.1352 C 0 0 0 0 0 0 -3.3256 -1.5253 1.0707 C 0 0 0 0 0 0 -3.7658 -2.3046 0.0434 N 0 0 0 0 0 0 -3.9017 -1.2474 2.3168 N 0 0 0 0 0 0 -3.1481 -0.4059 3.1103 N 0 0 0 0 0 0 -2.0860 -0.1371 2.3836 C 0 0 0 0 0 0 -1.1157 0.6736 2.8749 O 0 0 0 0 0 0 -5.1581 -1.7345 2.8432 C 0 0 0 0 0 0 0.0261 -0.0513 0.0268 C 0 0 0 0 0 0 0.0244 1.3590 -0.0348 C 0 0 0 0 0 0 1.2339 2.0813 -0.0392 C 0 0 0 0 0 0 2.4622 1.3961 0.0163 C 0 0 0 0 0 0 2.4770 -0.0101 0.0770 C 0 0 0 0 0 0 1.2642 -0.7269 0.0830 C 0 0 0 0 0 0 -1.0741 -1.8745 -2.3160 C 0 0 0 0 0 0 -1.8225 -2.6818 -3.0347 N 0 0 0 0 0 0 0.0987 -1.4118 -2.8166 O 0 0 0 0 0 0 -4.3753 -3.3798 -3.6547 H 0 0 0 0 0 0 -3.5224 -4.7875 -2.9800 H 0 0 0 0 0 0 -4.7387 -3.9348 -2.0082 H 0 0 0 0 0 0 -1.3362 0.9452 3.7521 H 0 0 0 0 0 0 -4.9772 -2.3118 3.7498 H 0 0 0 0 0 0 -5.8108 -0.8929 3.0744 H 0 0 0 0 0 0 -5.6489 -2.3728 2.1078 H 0 0 0 0 0 0 -0.9157 1.8893 -0.0710 H 0 0 0 0 0 0 1.2177 3.1605 -0.0832 H 0 0 0 0 0 0 3.3910 1.9479 0.0123 H 0 0 0 0 0 0 3.4173 -0.5402 0.1170 H 0 0 0 0 0 0 1.2807 -1.8061 0.1232 H 0 0 0 0 0 0 0.2263 -1.7389 -3.6933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 M END > ZINC00431557 > -28.0252 > 8.32535e-05 > 1 > ZINC00431557-540 $$$$ ZINC00431629 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 7.4195 -2.6314 -0.0647 C 0 0 0 0 0 0 6.1247 -2.0568 -0.0551 O 0 0 0 0 0 0 5.0477 -2.8633 -0.0597 C 0 0 0 0 0 0 5.1222 -4.0932 -0.0714 O 0 0 0 0 0 0 3.7575 -2.1168 -0.0489 C 0 0 0 0 0 0 3.7050 -0.7083 -0.0341 C 0 0 0 0 0 0 2.4766 -0.0168 -0.0243 C 0 0 0 0 0 0 2.4203 1.3876 -0.0107 C 0 0 0 0 0 0 1.1922 2.0607 -0.0019 C 0 0 0 0 0 0 -0.0233 1.3539 -0.0052 C 0 0 0 0 0 0 -1.2633 2.0198 0.0027 C 0 0 0 0 0 0 -2.4675 1.3053 0.0021 C 0 0 0 0 0 0 -2.4474 -0.0973 -0.0060 C 0 0 0 0 0 0 -1.2181 -0.8057 -0.0211 C 0 0 0 0 0 0 0.0044 -0.0696 -0.0182 C 0 0 0 0 0 0 1.2586 -0.7524 -0.0288 C 0 0 0 0 0 0 1.2993 -2.1734 -0.0442 C 0 0 0 0 0 0 2.5454 -2.8313 -0.0540 C 0 0 0 0 0 0 0.0879 -2.8840 -0.0512 C 0 0 0 0 0 0 -1.1429 -2.2151 -0.0405 C 0 0 0 0 0 0 -3.6241 -0.7454 0.0045 N 0 0 0 0 0 0 7.5727 -3.2585 0.8147 H 0 0 0 0 0 0 7.5672 -3.2413 -0.9569 H 0 0 0 0 0 0 8.1751 -1.8461 -0.0594 H 0 0 0 0 0 0 4.6195 -0.1331 -0.0304 H 0 0 0 0 0 0 3.3349 1.9622 -0.0076 H 0 0 0 0 0 0 1.1851 3.1408 0.0075 H 0 0 0 0 0 0 -1.2941 3.0991 0.0097 H 0 0 0 0 0 0 -3.4023 1.8460 0.0077 H 0 0 0 0 0 0 2.5679 -3.9122 -0.0662 H 0 0 0 0 0 0 0.0998 -3.9640 -0.0667 H 0 0 0 0 0 0 -2.0447 -2.8065 -0.0529 H 0 0 0 0 0 0 -3.6441 -1.7332 0.2064 H 0 0 0 0 0 0 -4.4763 -0.2434 0.2040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 18 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00431629 > 29.7397 > 0.000180946 > 1 > ZINC00431629-541 $$$$ ZINC00431968 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.7268 1.9129 0.8421 C 0 0 0 0 0 0 -5.2783 2.2518 0.4796 C 0 0 0 0 0 0 -4.5118 1.0590 0.4553 O 0 0 0 0 0 0 -3.1991 1.1213 0.1598 C 0 0 0 0 0 0 -2.6125 2.1698 -0.1040 O 0 0 0 0 0 0 -2.5650 -0.2143 0.1896 C 0 0 0 0 0 0 -3.2048 -1.3841 0.4784 C 0 0 0 0 0 0 -2.3210 -2.4095 0.4305 O 0 0 0 0 0 0 -1.0631 -1.8887 0.0998 N 0 0 0 0 0 0 -1.2024 -0.5740 -0.0393 C 0 0 0 0 0 0 -0.0323 0.2376 -0.4043 C 0 0 0 0 0 0 0.0740 1.3451 -1.2080 C 0 0 0 0 0 0 1.3937 1.7642 -1.2359 N 0 0 0 0 0 0 1.7149 2.5663 -1.7571 H 0 0 0 0 0 0 2.1776 0.9466 -0.4499 C 0 0 0 0 0 0 1.2977 -0.0375 0.0947 C 0 0 0 0 0 0 1.8802 -1.0023 0.9551 C 0 0 0 0 0 0 3.2585 -0.9897 1.2535 C 0 0 0 0 0 0 4.0965 -0.0054 0.6975 C 0 0 0 0 0 0 3.5531 0.9689 -0.1591 C 0 0 0 0 0 0 -6.7853 1.4402 1.8228 H 0 0 0 0 0 0 -7.3402 2.8136 0.8684 H 0 0 0 0 0 0 -7.1647 1.2314 0.1125 H 0 0 0 0 0 0 -4.8598 2.9460 1.2101 H 0 0 0 0 0 0 -5.2380 2.7380 -0.4963 H 0 0 0 0 0 0 -4.2245 -1.6389 0.7271 H 0 0 0 0 0 0 -0.6965 1.8666 -1.7587 H 0 0 0 0 0 0 1.2515 -1.7679 1.3856 H 0 0 0 0 0 0 3.6726 -1.7420 1.9106 H 0 0 0 0 0 0 5.1527 -0.0000 0.9282 H 0 0 0 0 0 0 4.1908 1.7265 -0.5877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00431968 > -0.187734 > 0.000132651 > 1 > ZINC00431968-542 $$$$ ZINC00433512 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -4.9660 3.6365 0.4129 C 0 0 0 0 0 0 -3.6321 3.1593 0.3985 O 0 0 0 0 0 0 -2.6411 3.9794 -0.0053 C 0 0 0 0 0 0 -2.8451 5.1357 -0.3779 O 0 0 0 0 0 0 -1.2947 3.3183 0.0421 C 0 0 0 0 0 0 -1.2539 1.9302 -0.2038 C 0 0 0 0 0 0 -0.0386 1.2412 -0.2090 C 0 0 0 0 0 0 1.1719 1.9098 0.0305 C 0 0 0 0 0 0 2.3932 1.2155 0.0179 C 0 0 0 0 0 0 3.6008 1.8768 0.2587 C 0 0 0 0 0 0 3.6269 3.2553 0.5230 C 0 0 0 0 0 0 4.8396 3.9260 0.7698 C 0 0 0 0 0 0 4.8654 5.2998 1.0330 C 0 0 0 0 0 0 3.6664 6.0253 1.0537 C 0 0 0 0 0 0 2.4243 5.3814 0.8164 C 0 0 0 0 0 0 2.4012 3.9828 0.5430 C 0 0 0 0 0 0 1.1614 3.3103 0.2919 C 0 0 0 0 0 0 -0.0791 4.0259 0.3033 C 0 0 0 0 0 0 -0.0156 5.4069 0.6001 C 0 0 0 0 0 0 1.1944 6.0634 0.8449 C 0 0 0 0 0 0 3.7319 7.3443 1.3006 N 0 0 0 0 0 0 -5.2830 3.9342 -0.5874 H 0 0 0 0 0 0 -5.6374 2.8534 0.7647 H 0 0 0 0 0 0 -5.0641 4.4948 1.0790 H 0 0 0 0 0 0 -2.1582 1.3754 -0.4094 H 0 0 0 0 0 0 -0.0368 0.1791 -0.4070 H 0 0 0 0 0 0 2.4066 0.1537 -0.1801 H 0 0 0 0 0 0 4.5223 1.3135 0.2416 H 0 0 0 0 0 0 5.7697 3.3777 0.7574 H 0 0 0 0 0 0 5.8119 5.7855 1.2191 H 0 0 0 0 0 0 -0.9046 6.0137 0.6565 H 0 0 0 0 0 0 1.1636 7.1186 1.0661 H 0 0 0 0 0 0 2.9289 7.9203 1.0990 H 0 0 0 0 0 0 4.6222 7.8174 1.2632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 18 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00433512 > 41.5108 > 7.49451e-05 > 1 > ZINC00433512-543 $$$$ ZINC00434239 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5269 3.9564 0.0117 C 0 0 0 0 0 0 1.2147 3.2001 0.0193 C 0 0 0 0 0 0 1.2085 1.7935 0.1116 C 0 0 0 0 0 0 -0.0113 1.0899 0.1136 C 0 0 0 0 0 0 -1.2370 1.7874 0.0234 C 0 0 0 0 0 0 -1.2262 3.1969 -0.0708 C 0 0 0 0 0 0 -0.0057 3.8994 -0.0742 C 0 0 0 0 0 0 -2.5241 1.0502 0.0261 C 0 0 0 0 0 0 -2.8280 0.1975 1.0439 C 0 0 0 0 0 0 -4.0662 -0.6068 1.1060 C 0 0 0 0 0 0 -4.2769 -1.3426 2.0716 O 0 0 0 0 0 0 -5.0112 -0.4794 -0.0306 C 0 0 0 0 0 0 -6.2161 -1.2194 -0.0309 C 0 0 0 0 0 0 -7.1196 -1.1086 -1.1045 C 0 0 0 0 0 0 -6.8247 -0.2576 -2.1848 C 0 0 0 0 0 0 -5.6269 0.4824 -2.1911 C 0 0 0 0 0 0 -4.7113 0.3794 -1.1174 C 0 0 0 0 0 0 -3.4474 1.1748 -1.1443 C 0 0 0 0 0 0 -3.1857 1.9068 -2.0992 O 0 0 0 0 0 0 -2.0319 0.0272 2.1137 O 0 0 0 0 0 0 2.8839 4.0785 -1.0111 H 0 0 0 0 0 0 2.4089 4.9454 0.4553 H 0 0 0 0 0 0 3.2882 3.4220 0.5806 H 0 0 0 0 0 0 2.1383 1.2476 0.1808 H 0 0 0 0 0 0 -0.0019 0.0122 0.1869 H 0 0 0 0 0 0 -2.1534 3.7462 -0.1481 H 0 0 0 0 0 0 -0.0121 4.9770 -0.1523 H 0 0 0 0 0 0 -6.4523 -1.8773 0.7947 H 0 0 0 0 0 0 -8.0388 -1.6770 -1.0990 H 0 0 0 0 0 0 -7.5169 -0.1714 -3.0103 H 0 0 0 0 0 0 -5.4133 1.1328 -3.0288 H 0 0 0 0 0 0 -2.4896 -0.5907 2.6741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC00434239 > 29.0539 > 5.53229e-05 > 1 > ZINC00434239-544 $$$$ ZINC00434888 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.1347 0.3686 2.4310 C 0 0 0 0 0 0 4.3958 0.8254 1.1847 C 0 0 0 0 0 0 5.0708 0.7770 -0.0523 C 0 0 0 0 0 0 4.4248 1.1781 -1.2333 C 0 0 0 0 0 0 3.0931 1.6215 -1.1871 C 0 0 0 0 0 0 2.3988 1.6731 0.0424 C 0 0 0 0 0 0 3.0558 1.2890 1.2447 C 0 0 0 0 0 0 2.3315 1.3671 2.5852 C 0 0 0 0 0 0 1.0433 2.1088 0.0349 N 0 0 0 0 0 0 0.6674 3.3927 -0.2016 C 0 0 0 0 0 0 1.3708 4.3790 -0.4224 O 0 0 0 0 0 0 -0.8152 3.4090 -0.1434 C 0 0 0 0 0 0 -1.7208 4.4701 -0.3051 C 0 0 0 0 0 0 -3.0977 4.1605 -0.1890 C 0 0 0 0 0 0 -3.5266 2.8320 0.0787 C 0 0 0 0 0 0 -2.5862 1.7862 0.2361 C 0 0 0 0 0 0 -1.2305 2.1285 0.1147 C 0 0 0 0 0 0 -0.0193 1.2824 0.2246 C 0 0 0 0 0 0 -0.0298 0.0731 0.4575 O 0 0 0 0 0 0 -4.8332 2.5650 0.1840 N 0 0 0 0 0 0 4.5369 -0.3499 2.9923 H 0 0 0 0 0 0 6.0784 -0.1157 2.1790 H 0 0 0 0 0 0 5.3574 1.2198 3.0747 H 0 0 0 0 0 0 6.0929 0.4305 -0.1034 H 0 0 0 0 0 0 4.9500 1.1401 -2.1765 H 0 0 0 0 0 0 2.6085 1.9197 -2.1058 H 0 0 0 0 0 0 1.8055 0.4318 2.7789 H 0 0 0 0 0 0 3.0163 1.5514 3.4116 H 0 0 0 0 0 0 1.6075 2.1805 2.6077 H 0 0 0 0 0 0 -1.3772 5.4746 -0.5081 H 0 0 0 0 0 0 -3.8226 4.9531 -0.3070 H 0 0 0 0 0 0 -2.8797 0.7661 0.4409 H 0 0 0 0 0 0 -5.5350 3.2773 0.0425 H 0 0 0 0 0 0 -5.1734 1.6263 0.3375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00434888 > 40.0831 > 0.000112083 > 1 > ZINC00434888-545 $$$$ ZINC00435143 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1629 1.3995 -0.0030 C 0 0 0 0 0 0 -0.8513 1.9138 1.4098 S 0 0 0 0 0 0 -2.4293 1.1279 1.2736 C 0 0 0 0 0 0 -2.8403 0.4996 0.0807 C 0 0 0 0 0 0 -4.1061 -0.1149 0.0082 C 0 0 0 0 0 0 -4.9762 -0.1180 1.1225 C 0 0 0 0 0 0 -4.5572 0.5272 2.3109 C 0 0 0 0 0 0 -3.2922 1.1426 2.3844 C 0 0 0 0 0 0 -6.3534 -0.7832 1.0070 C 0 0 1 0 0 0 -6.9950 -0.1192 0.4261 H 0 0 0 0 0 0 -6.2882 -2.0676 0.3141 N 0 0 0 0 0 0 -5.9241 -3.1812 0.9806 C 0 0 0 0 0 0 -5.3620 -4.2792 0.2991 C 0 0 0 0 0 0 -4.9685 -5.4244 1.0192 C 0 0 0 0 0 0 -5.1393 -5.4758 2.4169 C 0 0 0 0 0 0 -5.7097 -4.3821 3.0985 C 0 0 0 0 0 0 -6.1043 -3.2308 2.3843 C 0 0 0 0 0 0 -6.7551 -2.0693 3.0845 C 0 0 0 0 0 0 -7.0836 -2.1054 4.2693 O 0 0 0 0 0 0 -7.0040 -1.0122 2.2998 N 0 0 0 0 0 0 0.2258 0.3123 -0.0536 H 0 0 0 0 0 0 1.1726 1.7968 0.1007 H 0 0 0 0 0 0 -0.2558 1.7756 -0.9363 H 0 0 0 0 0 0 -2.2009 0.4833 -0.7874 H 0 0 0 0 0 0 -4.4059 -0.5893 -0.9139 H 0 0 0 0 0 0 -5.1924 0.5569 3.1834 H 0 0 0 0 0 0 -2.9807 1.6265 3.2988 H 0 0 0 0 0 0 -6.0773 -2.0350 -0.6721 H 0 0 0 0 0 0 -5.2236 -4.2510 -0.7715 H 0 0 0 0 0 0 -4.5347 -6.2653 0.4983 H 0 0 0 0 0 0 -4.8388 -6.3560 2.9674 H 0 0 0 0 0 0 -5.8525 -4.4258 4.1691 H 0 0 0 0 0 0 -7.5037 -0.2465 2.7206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00435143 > 9_S_20_11_6_10 > -20.1813 > 0.000126559 > 1 > 9_S_20_11_6_10 > 9_S_20_11_6_10 > ZINC00435143-546 $$$$ ZINC00439651 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.9848 3.7532 -3.5519 C 0 0 0 0 0 0 -1.0257 3.9917 -2.1175 N 0 0 0 0 0 0 -0.8463 3.0658 -1.1181 C 0 0 0 0 0 0 -0.9592 3.7401 0.0732 C 0 0 0 0 0 0 -1.1907 5.1125 -0.1761 N 0 3 0 0 0 0 -1.2410 5.2140 -1.5259 C 0 0 0 0 0 0 -1.4874 6.4901 -2.2314 C 0 0 0 0 0 0 -2.4835 6.5905 -3.2302 C 0 0 0 0 0 0 -2.7036 7.8018 -3.9147 C 0 0 0 0 0 0 -1.9296 8.9352 -3.6055 C 0 0 0 0 0 0 -0.9407 8.8541 -2.6081 C 0 0 0 0 0 0 -0.7242 7.6399 -1.9282 C 0 0 0 0 0 0 -1.3298 6.0651 0.6796 O 0 5 0 0 0 0 -0.8750 3.0858 1.3868 C 0 0 0 0 0 0 -1.1381 3.6840 2.4805 N 0 0 0 0 0 0 -1.0331 2.7986 3.5998 O 0 0 0 0 0 0 -0.4728 1.5974 1.3472 C 0 0 0 0 0 0 0.1580 1.1180 0.0196 C 0 0 0 0 0 0 -0.5884 1.5994 -1.2327 C 0 0 0 0 0 0 -1.9908 3.5524 -3.9203 H 0 0 0 0 0 0 -0.5794 4.6227 -4.0707 H 0 0 0 0 0 0 -0.3467 2.9011 -3.7819 H 0 0 0 0 0 0 -3.0950 5.7334 -3.4696 H 0 0 0 0 0 0 -3.4717 7.8637 -4.6720 H 0 0 0 0 0 0 -2.1002 9.8678 -4.1240 H 0 0 0 0 0 0 -0.3521 9.7242 -2.3556 H 0 0 0 0 0 0 0.0270 7.5929 -1.1517 H 0 0 0 0 0 0 -1.2316 3.3795 4.3218 H 0 0 0 0 0 0 -1.3662 1.0092 1.5580 H 0 0 0 0 0 0 0.2337 1.3844 2.1503 H 0 0 0 0 0 0 0.2451 0.0311 0.0146 H 0 0 0 0 0 0 1.1793 1.5002 -0.0232 H 0 0 0 0 0 0 -0.0030 1.3801 -2.1254 H 0 0 0 0 0 0 -1.5429 1.0807 -1.3315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 2 5 1 13 -1 M END > ZINC00439651 > 46.5173 > 4.55442e-05 > 1 > ZINC00439651-547 $$$$ ZINC00439838 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -0.9499 1.7274 -1.0996 C 0 0 0 0 0 0 -0.0950 1.1410 0.0252 C 0 0 0 0 0 0 -0.6619 1.5329 1.2665 O 0 0 0 0 0 0 -0.0518 1.1150 2.4294 C 0 0 0 0 0 0 1.1185 0.3099 2.4707 C 0 0 0 0 0 0 1.6890 -0.0807 3.6999 C 0 0 0 0 0 0 1.0927 0.3314 4.9036 C 0 0 0 0 0 0 -0.0873 1.1431 4.8748 C 0 0 0 0 0 0 -0.6500 1.5283 3.6386 C 0 0 0 0 0 0 -0.4907 1.4226 6.1644 C 0 0 0 0 0 0 0.4376 0.7853 6.9705 C 0 0 0 0 0 0 1.4245 0.1052 6.2652 N 0 0 0 0 0 0 2.2001 -0.4278 6.6316 H 0 0 0 0 0 0 0.2644 0.9066 8.3756 C 0 0 0 0 0 0 -0.8115 1.6476 8.9252 C 0 0 0 0 0 0 -1.7162 2.2686 8.0450 C 0 0 0 0 0 0 -1.5683 2.1648 6.6810 C 0 0 0 0 0 0 -2.5231 2.8207 6.0264 N 0 0 0 0 0 0 -3.2864 3.3474 7.0996 O 0 0 0 0 0 0 -2.7762 2.9984 8.3765 N 0 0 0 0 0 0 -1.9758 1.3637 -1.0386 H 0 0 0 0 0 0 -0.9770 2.8156 -1.0409 H 0 0 0 0 0 0 -0.5531 1.4529 -2.0768 H 0 0 0 0 0 0 -0.0753 0.0533 -0.0583 H 0 0 0 0 0 0 0.9277 1.5114 -0.0605 H 0 0 0 0 0 0 1.6015 -0.0238 1.5657 H 0 0 0 0 0 0 2.5786 -0.6927 3.7108 H 0 0 0 0 0 0 -1.5395 2.1402 3.6091 H 0 0 0 0 0 0 0.9641 0.4262 9.0440 H 0 0 0 0 0 0 -0.9393 1.7372 9.9936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00439838 > 41.3095 > 0.000175523 > 1 > ZINC00439838-548 $$$$ ZINC00445234 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.4334 0.4668 1.1857 C 0 0 0 0 0 0 3.7383 1.6642 0.5239 C 0 0 0 0 0 0 4.3900 2.0142 -0.8232 C 0 0 0 0 0 0 2.3164 1.3581 0.3403 N 0 0 0 0 0 0 1.2900 2.2477 0.3956 C 0 0 0 0 0 0 1.4470 3.8894 0.6793 S 0 0 0 0 0 0 0.1321 1.5768 0.1499 N 0 0 0 0 0 0 -1.2064 2.0566 0.1716 C 0 0 0 0 0 0 -1.7255 2.7896 1.2607 C 0 0 0 0 0 0 -3.0728 3.1961 1.2598 C 0 0 0 0 0 0 -3.9283 2.8717 0.1901 C 0 0 0 0 0 0 -3.4142 2.1074 -0.9060 C 0 0 0 0 0 0 -2.0637 1.7033 -0.8906 C 0 0 0 0 0 0 -4.2056 1.7622 -1.9517 N 0 0 0 0 0 0 -5.4912 2.1775 -1.9145 C 0 0 0 0 0 0 -5.9966 2.9318 -0.8356 C 0 0 0 0 0 0 -5.2210 3.2765 0.2158 N 0 0 0 0 0 0 4.3795 -0.4280 0.5648 H 0 0 0 0 0 0 5.4880 0.6806 1.3641 H 0 0 0 0 0 0 3.9835 0.2351 2.1520 H 0 0 0 0 0 0 3.8554 2.5134 1.1991 H 0 0 0 0 0 0 3.9170 2.8875 -1.2746 H 0 0 0 0 0 0 5.4468 2.2511 -0.6961 H 0 0 0 0 0 0 4.3166 1.1910 -1.5343 H 0 0 0 0 0 0 2.0980 0.3889 0.1791 H 0 0 0 0 0 0 0.2289 0.6302 -0.1765 H 0 0 0 0 0 0 -1.0933 3.0528 2.0984 H 0 0 0 0 0 0 -3.4615 3.7697 2.0869 H 0 0 0 0 0 0 -1.6965 1.1322 -1.7285 H 0 0 0 0 0 0 -6.1219 1.9070 -2.7491 H 0 0 0 0 0 0 -7.0265 3.2579 -0.8167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 M END > ZINC00445234 > 36.6323 > 0.000110259 > 1 > ZINC00445234-549 $$$$ ZINC00446108 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7022 3.9341 0.4480 C 0 0 0 0 0 0 5.2414 2.5932 0.3686 O 0 0 0 0 0 0 3.9117 2.3752 0.0889 C 0 0 0 0 0 0 2.9605 3.4093 -0.1137 C 0 0 0 0 0 0 1.6188 3.0896 -0.3973 C 0 0 0 0 0 0 1.2487 1.7394 -0.4727 C 0 0 0 0 0 0 2.1594 0.6715 -0.2743 C 0 0 0 0 0 0 3.5002 1.0272 0.0059 C 0 0 0 0 0 0 1.3942 -0.5373 -0.4239 C 0 0 0 0 0 0 0.1123 -0.1270 -0.7201 C 0 0 0 0 0 0 -0.0053 1.2361 -0.7420 O 0 0 0 0 0 0 1.8391 -1.9220 -0.3387 C 0 0 0 0 0 0 3.0109 -2.2472 -0.5186 O 0 0 0 0 0 0 0.8042 -2.9540 -0.0446 C 0 0 0 0 0 0 -0.1844 -2.7514 0.9471 C 0 0 0 0 0 0 -1.1461 -3.7466 1.2106 C 0 0 0 0 0 0 -1.1218 -4.9585 0.4938 C 0 0 0 0 0 0 -0.1310 -5.1753 -0.4833 C 0 0 0 0 0 0 0.8306 -4.1796 -0.7458 C 0 0 0 0 0 0 -2.0361 -5.9039 0.7434 N 0 0 0 0 0 0 6.7697 3.9345 0.6682 H 0 0 0 0 0 0 5.5606 4.4609 -0.4965 H 0 0 0 0 0 0 5.2008 4.4810 1.2475 H 0 0 0 0 0 0 3.2372 4.4515 -0.0582 H 0 0 0 0 0 0 0.8820 3.8612 -0.5575 H 0 0 0 0 0 0 4.2290 0.2443 0.1568 H 0 0 0 0 0 0 -0.7985 -0.6703 -0.9339 H 0 0 0 0 0 0 -0.2052 -1.8338 1.5174 H 0 0 0 0 0 0 -1.8958 -3.5712 1.9686 H 0 0 0 0 0 0 -0.0963 -6.1023 -1.0370 H 0 0 0 0 0 0 1.5925 -4.3574 -1.4920 H 0 0 0 0 0 0 -1.9365 -6.8292 0.3516 H 0 0 0 0 0 0 -2.6463 -5.8313 1.5445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00446108 > 4.88173 > 7.59666e-05 > 1 > ZINC00446108-550 $$$$ ZINC00449070 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9931 -0.1782 0.1221 C 0 0 0 0 0 0 4.9237 1.2144 0.3076 C 0 0 0 0 0 0 3.6772 1.8696 0.2578 C 0 0 0 0 0 0 2.4803 1.1520 0.0237 C 0 0 0 0 0 0 2.5719 -0.2477 -0.1624 C 0 0 0 0 0 0 3.8151 -0.9098 -0.1146 C 0 0 0 0 0 0 1.1714 1.8428 -0.0151 C 0 0 0 0 0 0 -0.0303 1.2118 0.3490 C 0 0 0 0 0 0 -1.1995 1.9788 0.2627 C 0 0 0 0 0 0 -1.1654 3.2569 -0.1488 N 0 0 0 0 0 0 0.0168 3.7389 -0.4678 C 0 0 0 0 0 0 1.1805 3.1278 -0.4197 N 0 0 0 0 0 0 0.0447 5.0307 -0.8834 N 0 0 0 0 0 0 -2.4069 1.4638 0.5955 N 0 0 0 0 0 0 -2.6721 0.0869 0.9943 C 0 0 0 0 0 0 -4.1928 -0.0791 0.9980 C 0 0 0 0 0 0 -4.6987 1.3306 1.2752 C 0 0 0 0 0 0 -3.6568 2.2162 0.5908 C 0 0 0 0 0 0 5.9480 -0.6829 0.1578 H 0 0 0 0 0 0 5.8250 1.7829 0.4866 H 0 0 0 0 0 0 3.6338 2.9399 0.4007 H 0 0 0 0 0 0 1.6799 -0.8234 -0.3579 H 0 0 0 0 0 0 3.8647 -1.9789 -0.2634 H 0 0 0 0 0 0 -0.0420 0.1926 0.6957 H 0 0 0 0 0 0 0.9437 5.4804 -0.8912 H 0 0 0 0 0 0 -0.7752 5.5801 -0.6918 H 0 0 0 0 0 0 -2.2002 -0.6252 0.3160 H 0 0 0 0 0 0 -2.2635 -0.0732 1.9931 H 0 0 0 0 0 0 -4.5391 -0.8113 1.7281 H 0 0 0 0 0 0 -4.5294 -0.4014 0.0116 H 0 0 0 0 0 0 -4.6923 1.5201 2.3494 H 0 0 0 0 0 0 -5.7104 1.5053 0.9079 H 0 0 0 0 0 0 -3.5474 3.1748 1.1005 H 0 0 0 0 0 0 -3.9356 2.4203 -0.4439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00449070 > -126.279 > 0.000129014 > 1 > ZINC00449070-551 $$$$ ZINC00449860 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1936 6.6135 0.1731 C 0 0 0 0 0 0 -2.4116 5.9397 -0.0417 C 0 0 0 0 0 0 -2.4332 4.5352 -0.1434 C 0 0 0 0 0 0 -1.2351 3.8004 -0.0299 C 0 0 0 0 0 0 -1.2520 2.3945 -0.1293 C 0 0 0 0 0 0 -0.0489 1.6740 -0.0062 C 0 0 0 0 0 0 1.1737 2.3403 0.2036 C 0 0 0 0 0 0 1.1938 3.7461 0.2998 C 0 0 0 0 0 0 -0.0075 4.4784 0.1866 C 0 0 0 0 0 0 0.0066 5.8848 0.2867 C 0 0 0 0 0 0 -0.0771 -0.1129 -0.0895 S 0 0 0 0 0 0 -1.3532 -0.5500 -0.6739 O 0 0 0 0 0 0 1.2083 -0.5664 -0.6376 O 0 0 0 0 0 0 -0.0844 -0.5680 1.5670 N 0 0 2 0 0 0 -1.2574 -0.3188 2.4082 C 0 0 0 0 0 0 -1.1583 1.0470 3.1195 C 0 0 0 0 0 0 -1.3090 0.7608 4.6158 C 0 0 0 0 0 0 -0.8405 -0.6820 4.7833 C 0 0 0 0 0 0 -1.3379 -1.3789 3.5180 C 0 0 0 0 0 0 -1.1794 7.6913 0.2490 H 0 0 0 0 0 0 -3.3306 6.5011 -0.1305 H 0 0 0 0 0 0 -3.3725 4.0275 -0.3107 H 0 0 0 0 0 0 -2.1759 1.8585 -0.2916 H 0 0 0 0 0 0 2.0864 1.7681 0.2865 H 0 0 0 0 0 0 2.1323 4.2573 0.4590 H 0 0 0 0 0 0 0.9355 6.4120 0.4495 H 0 0 0 0 0 0 0.8136 -0.3935 2.0117 H 0 0 0 0 0 0 -2.1567 -0.3745 1.7912 H 0 0 0 0 0 0 -0.1918 1.5201 2.9402 H 0 0 0 0 0 0 -1.9220 1.7439 2.7709 H 0 0 0 0 0 0 -2.3597 0.8382 4.8997 H 0 0 0 0 0 0 -0.7475 1.4605 5.2360 H 0 0 0 0 0 0 -1.2198 -1.1458 5.6945 H 0 0 0 0 0 0 0.2493 -0.7174 4.8197 H 0 0 0 0 0 0 -2.3797 -1.6725 3.6575 H 0 0 0 0 0 0 -0.7806 -2.2898 3.2930 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00449860 > 4.67134 > 7.5564e-05 > 1 > 14_S_11_15_27 > 14_S_11_15_27 > ZINC00449860-552 $$$$ ZINC00451430 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4376 1.5920 0.9796 C 0 0 0 0 0 0 1.0723 1.9626 0.4251 C 0 0 0 0 0 0 0.0450 0.9978 0.4301 C 0 0 0 0 0 0 -1.2291 1.3129 -0.0764 C 0 0 0 0 0 0 -1.4958 2.5965 -0.6027 C 0 0 0 0 0 0 -0.4624 3.5609 -0.6048 C 0 0 0 0 0 0 0.8193 3.2589 -0.0848 C 0 0 0 0 0 0 1.8870 4.1968 -0.0864 N 0 0 0 0 0 0 1.8204 5.5796 -0.1374 C 0 0 0 0 0 0 0.8077 6.2727 -0.2212 O 0 0 0 0 0 0 3.0830 6.0493 -0.0680 O 0 0 0 0 0 0 3.3375 7.4007 -0.0702 C 0 0 0 0 0 0 4.1562 7.9376 -1.0857 C 0 0 0 0 0 0 4.4646 9.3121 -1.1007 C 0 0 0 0 0 0 3.9630 10.1580 -0.0929 C 0 0 0 0 0 0 3.1561 9.6276 0.9320 C 0 0 0 0 0 0 2.8488 8.2530 0.9474 C 0 0 0 0 0 0 -2.8300 2.9213 -1.1465 N 0 3 0 0 0 0 -3.0048 4.0294 -1.6424 O 0 0 0 0 0 0 -3.7044 2.0624 -1.0819 O 0 5 0 0 0 0 3.1956 1.6536 0.1984 H 0 0 0 0 0 0 2.7154 2.2659 1.7907 H 0 0 0 0 0 0 2.4459 0.5756 1.3742 H 0 0 0 0 0 0 0.2264 0.0076 0.8228 H 0 0 0 0 0 0 -2.0053 0.5610 -0.0654 H 0 0 0 0 0 0 -0.6737 4.5340 -1.0224 H 0 0 0 0 0 0 2.8182 3.8395 0.0487 H 0 0 0 0 0 0 4.5462 7.2930 -1.8597 H 0 0 0 0 0 0 5.0860 9.7173 -1.8861 H 0 0 0 0 0 0 4.1972 11.2130 -0.1053 H 0 0 0 0 0 0 2.7702 10.2745 1.7065 H 0 0 0 0 0 0 2.2278 7.8548 1.7370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00451430 > 7.93646 > 8.1908e-05 > 1 > ZINC00451430-553 $$$$ ZINC00462242 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.3684 -1.0180 0.7942 C 0 0 0 0 0 0 -7.1695 -0.0885 0.7374 C 0 0 0 0 0 0 -5.9199 -0.5405 1.2091 C 0 0 0 0 0 0 -4.7941 0.3038 1.1685 C 0 0 0 0 0 0 -4.9028 1.6122 0.6441 C 0 0 0 0 0 0 -6.1589 2.0680 0.1916 C 0 0 0 0 0 0 -7.2908 1.2264 0.2289 C 0 0 0 0 0 0 -8.6235 1.7517 -0.2736 C 0 0 0 0 0 0 -3.7168 2.5319 0.5994 C 0 0 0 0 0 0 -3.8535 3.7387 0.7898 O 0 0 0 0 0 0 -2.5623 1.9230 0.2801 N 0 0 0 0 0 0 -1.2476 2.4638 0.1841 C 0 0 0 0 0 0 -1.0206 3.8263 -0.1321 C 0 0 0 0 0 0 0.2880 4.3287 -0.2464 C 0 0 0 0 0 0 1.3871 3.4751 -0.0548 C 0 0 0 0 0 0 1.1750 2.1179 0.2474 C 0 0 0 0 0 0 -0.1350 1.5973 0.3655 C 0 0 0 0 0 0 -0.3437 0.1212 0.7032 C 0 0 0 0 0 0 0.8463 -0.6379 0.8092 O 0 0 0 0 0 0 -8.7764 -1.1764 -0.2042 H 0 0 0 0 0 0 -8.0999 -1.9919 1.2039 H 0 0 0 0 0 0 -9.1494 -0.5938 1.4255 H 0 0 0 0 0 0 -5.8206 -1.5374 1.6142 H 0 0 0 0 0 0 -3.8554 -0.0589 1.5599 H 0 0 0 0 0 0 -6.2459 3.0768 -0.1885 H 0 0 0 0 0 0 -8.9850 1.1453 -1.1041 H 0 0 0 0 0 0 -9.3670 1.7303 0.5233 H 0 0 0 0 0 0 -8.5394 2.7810 -0.6231 H 0 0 0 0 0 0 -2.6508 0.9309 0.1472 H 0 0 0 0 0 0 -1.8403 4.5085 -0.3015 H 0 0 0 0 0 0 0.4459 5.3706 -0.4843 H 0 0 0 0 0 0 2.3935 3.8587 -0.1416 H 0 0 0 0 0 0 2.0338 1.4781 0.3894 H 0 0 0 0 0 0 -0.8844 0.0515 1.6482 H 0 0 0 0 0 0 -0.9690 -0.3344 -0.0655 H 0 0 0 0 0 0 0.6272 -1.5282 1.0391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00462242 > 13.2426 > 9.99394e-05 > 1 > ZINC00462242-554 $$$$ ZINC00462697 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1472 1.0729 -0.0531 C 0 0 0 0 0 0 -0.7695 1.4636 1.1620 O 0 0 0 0 0 0 -0.1665 1.1074 2.3487 C 0 0 0 0 0 0 1.0383 0.3682 2.4388 C 0 0 0 0 0 0 1.5869 0.0452 3.6951 C 0 0 0 0 0 0 0.9379 0.4564 4.8820 C 0 0 0 0 0 0 -0.2701 1.2025 4.8023 C 0 0 0 0 0 0 -0.8048 1.5152 3.5371 C 0 0 0 0 0 0 -0.9449 1.6365 5.9085 O 0 0 0 0 0 0 1.5485 0.0915 6.1936 C 0 0 0 0 0 0 1.0891 0.4371 7.3444 N 0 0 0 0 0 0 1.9038 -0.0136 8.3292 N 0 0 2 0 0 0 2.9242 -0.9067 7.7809 C 0 0 2 0 0 0 3.8980 -0.5216 8.0880 H 0 0 0 0 0 0 2.7728 -0.7629 6.2708 C 0 0 0 0 0 0 2.8024 -2.3544 8.2422 C 0 0 0 0 0 0 1.5343 -2.9589 8.4021 C 0 0 0 0 0 0 1.4329 -4.3004 8.8196 C 0 0 0 0 0 0 2.5983 -5.0481 9.0753 C 0 0 0 0 0 0 3.8642 -4.4542 8.9075 C 0 0 0 0 0 0 3.9676 -3.1138 8.4893 C 0 0 0 0 0 0 5.1923 -2.5605 8.3228 F 0 0 0 0 0 0 -0.0803 -0.0127 -0.1357 H 0 0 0 0 0 0 0.8493 1.5062 -0.1480 H 0 0 0 0 0 0 -0.7429 1.4306 -0.8929 H 0 0 0 0 0 0 1.5630 0.0362 1.5562 H 0 0 0 0 0 0 2.5070 -0.5178 3.7185 H 0 0 0 0 0 0 -1.7229 2.0809 3.4758 H 0 0 0 0 0 0 -0.4566 1.3900 6.6903 H 0 0 0 0 0 0 1.4742 -0.2591 9.2168 H 0 0 0 0 0 0 2.6261 -1.7235 5.7751 H 0 0 0 0 0 0 3.6322 -0.2587 5.8281 H 0 0 0 0 0 0 0.6340 -2.3977 8.1951 H 0 0 0 0 0 0 0.4603 -4.7565 8.9399 H 0 0 0 0 0 0 2.5224 -6.0774 9.3949 H 0 0 0 0 0 0 4.7614 -5.0248 9.0965 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 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 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 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 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC00462697 > 13_R_12_16_15_14 > 33.9912 > 6.84913e-05 > 1 > 12_S_11_13_30 > 13_R_12_16_15_14 > 12_S_11_13_30 > 13_R_12_16_15_14 > ZINC00462697-555 $$$$ ZINC00463525 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.1809 -0.4079 -2.2661 C 0 0 0 0 0 0 0.6222 -0.0966 -0.8745 C 0 0 0 0 0 0 1.7125 -0.4636 -0.1342 C 0 0 0 0 0 0 1.5425 0.1154 1.1534 C 0 0 0 0 0 0 0.4242 0.8196 1.2089 N 0 0 0 0 0 0 -0.1167 0.6972 -0.0242 N 0 0 0 0 0 0 -0.9839 1.1573 -0.2670 H 0 0 0 0 0 0 2.4254 0.0227 2.3611 C 0 0 0 0 0 0 2.7685 -1.3363 -0.5003 N 0 0 0 0 0 0 3.6535 -1.1978 -1.5254 C 0 0 0 0 0 0 3.7359 0.1431 -2.5297 S 0 0 0 0 0 0 4.4207 -2.3230 -1.5530 N 0 0 0 0 0 0 5.4797 -2.6770 -2.3121 C 0 0 0 0 0 0 6.0864 -1.9750 -3.1184 O 0 0 0 0 0 0 5.9753 -4.0650 -2.0176 C 0 0 0 0 0 0 5.0725 -5.1290 -1.7752 C 0 0 0 0 0 0 5.5558 -6.4254 -1.5081 C 0 0 0 0 0 0 6.9418 -6.6716 -1.4905 C 0 0 0 0 0 0 7.8455 -5.6240 -1.7498 C 0 0 0 0 0 0 7.3632 -4.3279 -2.0179 C 0 0 0 0 0 0 0.6667 -1.3108 -2.6354 H 0 0 0 0 0 0 -0.8965 -0.5636 -2.3135 H 0 0 0 0 0 0 0.4392 0.4084 -2.9412 H 0 0 0 0 0 0 2.2646 0.8661 3.0331 H 0 0 0 0 0 0 2.2269 -0.8910 2.9198 H 0 0 0 0 0 0 3.4773 0.0266 2.0764 H 0 0 0 0 0 0 2.9396 -2.0670 0.1698 H 0 0 0 0 0 0 4.1740 -3.0491 -0.9069 H 0 0 0 0 0 0 4.0044 -4.9690 -1.8112 H 0 0 0 0 0 0 4.8643 -7.2361 -1.3267 H 0 0 0 0 0 0 7.3126 -7.6668 -1.2903 H 0 0 0 0 0 0 8.9094 -5.8145 -1.7494 H 0 0 0 0 0 0 8.0624 -3.5288 -2.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00463525 > 2.92232 > 0.000106051 > 1 > ZINC00463525-556 $$$$ ZINC00465973 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.5618 0.0454 -2.1297 C 0 0 0 0 0 0 -5.9581 -1.0302 -1.4256 O 0 0 0 0 0 0 -4.7866 -0.7773 -0.7414 C 0 0 0 0 0 0 -4.1366 0.4811 -0.6939 C 0 0 0 0 0 0 -2.9334 0.6423 0.0251 C 0 0 0 0 0 0 -2.3885 -0.4551 0.7247 C 0 0 0 0 0 0 -3.0257 -1.7087 0.6836 C 0 0 0 0 0 0 -4.2155 -1.8624 -0.0491 C 0 0 0 0 0 0 -4.8424 -3.0684 -0.1003 O 0 0 0 0 0 0 -2.2891 1.9597 0.0685 C 0 0 0 0 0 0 -1.0014 2.2549 -0.2090 C 0 0 0 0 0 0 0.0997 1.4498 -0.7485 C 0 0 0 0 0 0 0.1792 0.1233 -1.2160 C 0 0 0 0 0 0 1.4259 -0.3455 -1.6904 C 0 0 0 0 0 0 2.5603 0.5028 -1.7064 C 0 0 0 0 0 0 2.4638 1.8388 -1.2580 C 0 0 0 0 0 0 1.2134 2.2760 -0.7903 C 0 0 0 0 0 0 0.8468 3.5431 -0.3336 N 0 0 0 0 0 0 -0.4498 3.5928 -0.0011 C 0 0 0 0 0 0 -1.0239 4.6012 0.4021 O 0 0 0 0 0 0 -6.8397 0.8571 -1.4560 H 0 0 0 0 0 0 -5.9032 0.4315 -2.9089 H 0 0 0 0 0 0 -7.4728 -0.3067 -2.6137 H 0 0 0 0 0 0 -4.5401 1.3387 -1.2095 H 0 0 0 0 0 0 -1.4779 -0.3383 1.2947 H 0 0 0 0 0 0 -2.6062 -2.5503 1.2149 H 0 0 0 0 0 0 -5.6241 -2.9736 -0.6279 H 0 0 0 0 0 0 -2.9109 2.7542 0.4594 H 0 0 0 0 0 0 -0.6829 -0.5250 -1.2320 H 0 0 0 0 0 0 1.5110 -1.3608 -2.0508 H 0 0 0 0 0 0 3.5042 0.1280 -2.0755 H 0 0 0 0 0 0 3.3204 2.4966 -1.2829 H 0 0 0 0 0 0 1.4747 4.3287 -0.2867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC00465973 > 15.8867 > 0.000106323 > 1 > ZINC00465973-557 $$$$ ZINC00469051 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.7693 0.6637 -0.5741 C 0 0 0 0 0 0 3.6649 1.7119 -0.5720 C 0 0 0 0 0 0 3.9507 2.8799 -0.8214 O 0 0 0 0 0 0 2.4288 1.2542 -0.2996 N 0 0 0 0 0 0 1.1919 1.9548 -0.2144 C 0 0 0 0 0 0 1.0963 3.3680 -0.1241 C 0 0 0 0 0 0 -0.1598 3.9989 -0.0279 C 0 0 0 0 0 0 -1.3183 3.2072 -0.0173 C 0 0 0 0 0 0 -1.2592 1.7886 -0.0975 C 0 0 0 0 0 0 0.0088 1.1779 -0.1919 C 0 0 0 0 0 0 -2.5252 1.2298 -0.0650 N 0 0 0 0 0 0 -3.3217 2.2967 0.0300 C 0 0 0 0 0 0 -2.6709 3.4726 0.0624 N 0 0 0 0 0 0 -3.1493 4.3556 0.1315 H 0 0 0 0 0 0 -4.7733 2.2021 0.0941 C 0 0 0 0 0 0 -5.6334 1.1400 0.0769 C 0 0 0 0 0 0 -6.9463 1.6817 0.1691 C 0 0 0 0 0 0 -6.7891 3.0375 0.2359 C 0 0 0 0 0 0 -5.4693 3.3728 0.1915 O 0 0 0 0 0 0 4.5828 -0.0876 -1.3413 H 0 0 0 0 0 0 5.7331 1.1294 -0.7828 H 0 0 0 0 0 0 4.8338 0.1720 0.3964 H 0 0 0 0 0 0 2.3734 0.2580 -0.1656 H 0 0 0 0 0 0 1.9793 3.9920 -0.1230 H 0 0 0 0 0 0 -0.2200 5.0743 0.0365 H 0 0 0 0 0 0 0.0373 0.1025 -0.2541 H 0 0 0 0 0 0 -5.3363 0.1037 0.0057 H 0 0 0 0 0 0 -7.8853 1.1471 0.1844 H 0 0 0 0 0 0 -7.4756 3.8687 0.3141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00469051 > -10.3632 > 8.34382e-05 > 1 > ZINC00469051-558 $$$$ ZINC00469051 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.8066 0.7568 -0.5727 C 0 0 0 0 0 0 3.6005 1.6777 -0.6940 C 0 0 0 0 0 0 3.7117 2.7512 -1.2780 O 0 0 0 0 0 0 2.4523 1.2342 -0.1512 N 0 0 0 0 0 0 1.1897 1.8906 -0.1228 C 0 0 0 0 0 0 1.0770 3.3051 -0.1057 C 0 0 0 0 0 0 -0.1731 3.9575 -0.0682 C 0 0 0 0 0 0 -1.2995 3.1459 -0.0452 C 0 0 0 0 0 0 -1.2017 1.7324 -0.0459 C 0 0 0 0 0 0 0.0293 1.0801 -0.0726 C 0 0 0 0 0 0 -3.3529 2.2976 -0.0096 C 0 0 0 0 0 0 -2.6570 3.4589 -0.0122 N 0 0 0 0 0 0 -3.0965 4.3718 0.0110 H 0 0 0 0 0 0 -4.8029 2.2178 0.0563 C 0 0 0 0 0 0 -5.7002 1.2132 -0.1830 C 0 0 0 0 0 0 -6.9879 1.7592 0.0795 C 0 0 0 0 0 0 -6.7808 3.0535 0.4645 C 0 0 0 0 0 0 -5.4507 3.3476 0.4577 O 0 0 0 0 0 0 4.6321 -0.1803 -1.1013 H 0 0 0 0 0 0 5.6883 1.2291 -1.0083 H 0 0 0 0 0 0 5.0247 0.5390 0.4729 H 0 0 0 0 0 0 2.4977 0.3014 0.2283 H 0 0 0 0 0 0 1.9671 3.9231 -0.1226 H 0 0 0 0 0 0 -0.2210 5.0380 -0.0651 H 0 0 0 0 0 0 0.1025 0.0021 -0.0798 H 0 0 0 0 0 0 -5.4731 0.2091 -0.5108 H 0 0 0 0 0 0 -7.9491 1.2690 -0.0014 H 0 0 0 0 0 0 -7.4384 3.8597 0.7632 H 0 0 0 0 0 0 -2.5081 1.2365 -0.0132 N 0 3 0 0 0 0 -2.8105 0.2710 0.0075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 29 2 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00469051 > 14.5371 > 0.00014123 > 1 > ZINC00469051-559 $$$$ ZINC00469051 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.7862 0.7185 -0.7341 C 0 0 0 0 0 0 3.6536 1.7341 -0.6697 C 0 0 0 0 0 0 3.8973 2.9157 -0.8974 O 0 0 0 0 0 0 2.4391 1.2350 -0.3743 N 0 0 0 0 0 0 1.1932 1.9066 -0.2294 C 0 0 0 0 0 0 1.0795 3.3048 -0.0171 C 0 0 0 0 0 0 -0.1848 3.9119 0.1390 C 0 0 0 0 0 0 -1.3603 3.1397 0.0918 C 0 0 0 0 0 0 -1.2325 1.7380 -0.1118 C 0 0 0 0 0 0 0.0206 1.1179 -0.2676 C 0 0 0 0 0 0 -2.5404 1.2863 -0.1056 N 0 0 0 0 0 0 -3.3397 2.3516 0.0933 C 0 0 0 0 0 0 -2.6858 3.5081 0.2158 N 0 0 0 0 0 0 -2.8869 0.3531 -0.2426 H 0 0 0 0 0 0 -4.7940 2.2458 0.1326 C 0 0 0 0 0 0 -5.6365 1.1987 0.3917 C 0 0 0 0 0 0 -6.9610 1.6983 0.2418 C 0 0 0 0 0 0 -6.8288 3.0117 -0.1100 C 0 0 0 0 0 0 -5.5151 3.3577 -0.1892 O 0 0 0 0 0 0 4.6012 -0.0123 -1.5210 H 0 0 0 0 0 0 5.7307 1.2186 -0.9512 H 0 0 0 0 0 0 4.8898 0.1979 0.2178 H 0 0 0 0 0 0 2.4111 0.2342 -0.2740 H 0 0 0 0 0 0 1.9542 3.9376 0.0350 H 0 0 0 0 0 0 -0.2642 4.9760 0.2954 H 0 0 0 0 0 0 0.0708 0.0524 -0.4234 H 0 0 0 0 0 0 -5.3352 0.1988 0.6636 H 0 0 0 0 0 0 -7.8927 1.1669 0.3729 H 0 0 0 0 0 0 -7.5265 3.8066 -0.3330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00469051 > -7.8947 > 0.000103144 > 1 > ZINC00469051-560 $$$$ ZINC00469200 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.3272 0.7201 -0.5763 C 0 0 0 0 0 0 -1.3493 -0.4410 -0.4585 C 0 0 0 0 0 0 -1.7741 -1.5900 -0.5499 O 0 0 0 0 0 0 -0.0631 -0.0995 -0.2580 N 0 0 0 0 0 0 1.0946 -0.9133 -0.1049 C 0 0 0 0 0 0 2.3239 -0.2421 0.0951 C 0 0 0 0 0 0 3.5266 -0.9617 0.2572 C 0 0 0 0 0 0 3.5261 -2.3698 0.2229 C 0 0 0 0 0 0 2.2868 -3.0345 0.0216 C 0 0 0 0 0 0 1.0816 -2.3300 -0.1413 C 0 0 0 0 0 0 2.6288 -4.3745 0.0400 N 0 0 0 0 0 0 3.9589 -4.4590 0.2367 C 0 0 0 0 0 0 4.5624 -3.2735 0.3557 N 0 0 0 0 0 0 2.0216 -5.1674 -0.0700 H 0 0 0 0 0 0 4.6668 -5.7350 0.3114 C 0 0 0 0 0 0 4.1611 -7.0069 0.2049 C 0 0 0 0 0 0 5.1583 -8.0205 0.3292 C 0 0 0 0 0 0 6.4140 -7.5091 0.5292 C 0 0 0 0 0 0 6.3965 -5.7655 0.5690 S 0 0 0 0 0 0 -2.3260 1.3165 0.3359 H 0 0 0 0 0 0 -2.0638 1.3592 -1.4189 H 0 0 0 0 0 0 -3.3397 0.3480 -0.7366 H 0 0 0 0 0 0 0.1023 0.8926 -0.2091 H 0 0 0 0 0 0 2.3617 0.8375 0.1270 H 0 0 0 0 0 0 4.4630 -0.4488 0.4096 H 0 0 0 0 0 0 0.1698 -2.8858 -0.2910 H 0 0 0 0 0 0 3.1210 -7.2454 0.0437 H 0 0 0 0 0 0 4.9222 -9.0735 0.2683 H 0 0 0 0 0 0 7.3471 -8.0395 0.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00469200 > -10.353 > 0.000110731 > 1 > ZINC00469200-561 $$$$ ZINC00469200 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.2818 0.6974 -0.8178 C 0 0 0 0 0 0 -1.2933 -0.4350 -0.5769 C 0 0 0 0 0 0 -1.6907 -1.5969 -0.5779 O 0 0 0 0 0 0 -0.0147 -0.0740 -0.3646 N 0 0 0 0 0 0 1.1143 -0.9013 -0.1005 C 0 0 0 0 0 0 2.2318 -0.2898 0.5147 C 0 0 0 0 0 0 3.4074 -1.0092 0.8222 C 0 0 0 0 0 0 3.4211 -2.3587 0.4862 C 0 0 0 0 0 0 2.3152 -2.9800 -0.1423 C 0 0 0 0 0 0 1.1588 -2.2756 -0.4546 C 0 0 0 0 0 0 3.9114 -4.4986 0.1401 C 0 0 0 0 0 0 4.3967 -3.3423 0.6541 N 0 0 0 0 0 0 5.3144 -3.2495 1.0723 H 0 0 0 0 0 0 4.6140 -5.7671 0.1566 C 0 0 0 0 0 0 4.5635 -6.7738 1.0865 C 0 0 0 0 0 0 5.4018 -7.8774 0.7475 C 0 0 0 0 0 0 6.0731 -7.6918 -0.4336 C 0 0 0 0 0 0 5.6897 -6.1543 -1.1598 S 0 0 0 0 0 0 -2.3421 1.3496 0.0535 H 0 0 0 0 0 0 -1.9884 1.2903 -1.6842 H 0 0 0 0 0 0 -3.2786 0.2966 -1.0069 H 0 0 0 0 0 0 0.1384 0.9227 -0.3356 H 0 0 0 0 0 0 2.1929 0.7607 0.7748 H 0 0 0 0 0 0 4.2424 -0.5161 1.3011 H 0 0 0 0 0 0 0.3230 -2.7607 -0.9403 H 0 0 0 0 0 0 3.9651 -6.7634 1.9869 H 0 0 0 0 0 0 5.4825 -8.7578 1.3716 H 0 0 0 0 0 0 6.7675 -8.3655 -0.9218 H 0 0 0 0 0 0 2.6562 -4.3196 -0.3358 N 0 3 0 0 0 0 2.0927 -5.0503 -0.7544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 29 2 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00469200 > 19.7454 > 0.000116867 > 1 > ZINC00469200-562 $$$$ ZINC00471430 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0049 2.9018 -1.4253 C 0 0 0 0 0 0 -0.7488 2.6464 -0.6670 C 0 0 0 0 0 0 -0.0035 1.5279 -0.4216 C 0 0 0 0 0 0 1.0979 1.9515 0.3731 C 0 0 0 0 0 0 0.9502 3.2983 0.5602 C 0 0 0 0 0 0 -0.1800 3.7311 -0.0728 O 0 0 0 0 0 0 1.7851 4.2548 1.2832 C 0 0 0 0 0 0 2.8167 3.9133 1.8614 O 0 0 0 0 0 0 1.3439 5.7212 1.3265 C 0 0 0 0 0 0 1.9818 6.6538 0.2673 C 0 0 2 0 0 0 1.1356 7.8877 0.0462 C 0 0 0 0 0 0 0.7881 8.8852 0.9742 C 0 0 0 0 0 0 -0.0292 9.9497 0.5293 C 0 0 0 0 0 0 -0.4768 10.0046 -0.8146 C 0 0 0 0 0 0 -0.1117 8.9996 -1.7390 C 0 0 0 0 0 0 0.6996 7.9521 -1.2715 C 0 0 0 0 0 0 1.2112 6.8621 -1.9765 N 0 0 0 0 0 0 1.9757 6.1072 -1.1822 C 0 0 0 0 0 0 2.6598 5.1556 -1.5503 O 0 0 0 0 0 0 3.3082 6.9878 0.6314 O 0 0 0 0 0 0 -2.7799 3.2945 -0.7672 H 0 0 0 0 0 0 -1.8342 3.6280 -2.2200 H 0 0 0 0 0 0 -2.3794 1.9847 -1.8800 H 0 0 0 0 0 0 -0.2193 0.5291 -0.7729 H 0 0 0 0 0 0 1.9096 1.3530 0.7616 H 0 0 0 0 0 0 0.2618 5.7367 1.2010 H 0 0 0 0 0 0 1.5306 6.1144 2.3249 H 0 0 0 0 0 0 1.1449 8.8379 1.9929 H 0 0 0 0 0 0 -0.3100 10.7319 1.2201 H 0 0 0 0 0 0 -1.0972 10.8281 -1.1374 H 0 0 0 0 0 0 -0.4427 9.0441 -2.7664 H 0 0 0 0 0 0 1.0982 6.7234 -2.9671 H 0 0 0 0 0 0 3.8419 6.2249 0.4473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 M END > ZINC00471430 > 10_S_20_18_11_9 > 7.91997 > 0.000136531 > 1 > 10_S_20_18_11_9 > 10_S_20_18_11_9 > ZINC00471430-563 $$$$ ZINC00473123 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.4588 -4.7230 0.0184 C 0 0 0 0 0 0 -4.5742 -3.3079 0.0283 O 0 0 0 0 0 0 -3.4178 -2.5599 0.0210 C 0 0 0 0 0 0 -3.5639 -1.1596 0.0309 C 0 0 0 0 0 0 -2.4362 -0.3160 0.0245 C 0 0 0 0 0 0 -1.1325 -0.8581 0.0078 C 0 0 0 0 0 0 -0.9826 -2.2636 -0.0022 C 0 0 0 0 0 0 -2.1116 -3.1076 0.0042 C 0 0 0 0 0 0 0.0367 0.0272 0.0013 C 0 0 0 0 0 0 1.3100 -0.4175 -0.0131 N 0 0 0 0 0 0 1.5620 -1.3900 -0.0203 H 0 0 0 0 0 0 2.1475 0.6808 -0.0154 C 0 0 0 0 0 0 3.5413 0.8532 -0.0277 C 0 0 0 0 0 0 4.0600 2.1655 -0.0258 C 0 0 0 0 0 0 3.1958 3.2906 -0.0119 C 0 0 0 0 0 0 1.7945 3.0847 0.0003 C 0 0 0 0 0 0 1.2534 1.7860 -0.0012 C 0 0 0 0 0 0 -0.0609 1.3602 0.0090 N 0 0 0 0 0 0 3.7457 4.6629 -0.0100 N 0 3 0 0 0 0 2.9551 5.6008 0.0022 O 0 0 0 0 0 0 4.9650 4.7968 -0.0208 O 0 5 0 0 0 0 -5.4552 -5.1648 0.0260 H 0 0 0 0 0 0 -3.9493 -5.0752 -0.8794 H 0 0 0 0 0 0 -3.9309 -5.0861 0.9012 H 0 0 0 0 0 0 -4.5539 -0.7275 0.0437 H 0 0 0 0 0 0 -2.5758 0.7557 0.0324 H 0 0 0 0 0 0 -0.0026 -2.7129 -0.0151 H 0 0 0 0 0 0 -1.9491 -4.1743 -0.0039 H 0 0 0 0 0 0 4.2071 0.0034 -0.0383 H 0 0 0 0 0 0 5.1314 2.3191 -0.0352 H 0 0 0 0 0 0 1.1230 3.9293 0.0110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00473123 > -1.37919 > 0.000185521 > 1 > ZINC00473123-564 $$$$ ZINC00473123 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.4404 -4.7425 0.0187 C 0 0 0 0 0 0 -4.5668 -3.3280 0.0282 O 0 0 0 0 0 0 -3.4147 -2.5735 0.0208 C 0 0 0 0 0 0 -3.5695 -1.1739 0.0307 C 0 0 0 0 0 0 -2.4481 -0.3213 0.0243 C 0 0 0 0 0 0 -1.1407 -0.8573 0.0076 C 0 0 0 0 0 0 -0.9837 -2.2609 -0.0023 C 0 0 0 0 0 0 -2.1056 -3.1133 0.0041 C 0 0 0 0 0 0 0.0350 0.0190 0.0007 C 0 0 0 0 0 0 1.2880 -0.4463 -0.0136 N 0 0 0 0 0 0 -0.9033 1.8770 0.0189 H 0 0 0 0 0 0 2.0618 0.6967 -0.0153 C 0 0 0 0 0 0 3.4612 0.8589 -0.0279 C 0 0 0 0 0 0 4.0289 2.1540 -0.0268 C 0 0 0 0 0 0 3.2115 3.3131 -0.0132 C 0 0 0 0 0 0 1.8043 3.1568 -0.0005 C 0 0 0 0 0 0 1.2517 1.8649 -0.0017 C 0 0 0 0 0 0 -0.0379 1.3658 0.0081 N 0 0 0 0 0 0 3.8145 4.6642 -0.0122 N 0 3 0 0 0 0 3.0582 5.6305 -0.0001 O 0 0 0 0 0 0 5.0376 4.7529 -0.0234 O 0 5 0 0 0 0 -5.4331 -5.1925 0.0262 H 0 0 0 0 0 0 -3.9277 -5.0909 -0.8789 H 0 0 0 0 0 0 -3.9094 -5.1013 0.9014 H 0 0 0 0 0 0 -4.5643 -0.7528 0.0435 H 0 0 0 0 0 0 -2.6098 0.7447 0.0324 H 0 0 0 0 0 0 0.0078 -2.6907 -0.0151 H 0 0 0 0 0 0 -1.9317 -4.1782 -0.0040 H 0 0 0 0 0 0 4.0882 -0.0194 -0.0383 H 0 0 0 0 0 0 5.1052 2.2623 -0.0366 H 0 0 0 0 0 0 1.1697 4.0299 0.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00473123 > 6.77949 > 0.000118168 > 1 > ZINC00473123-565 $$$$ ZINC00476766 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.5213 7.9451 4.0768 C 0 0 0 0 0 0 -0.1183 6.6407 3.7512 C 0 0 0 0 0 0 0.1051 5.7076 2.7794 C 0 0 0 0 0 0 -0.8707 4.7110 3.0596 C 0 0 0 0 0 0 -1.6178 5.0102 4.1040 N 0 0 0 0 0 0 -1.1423 6.2470 4.5548 O 0 0 0 0 0 0 -1.0850 3.5097 2.3521 N 0 0 0 0 0 0 -0.4396 3.0344 1.2762 C 0 0 0 0 0 0 0.4940 3.6080 0.7157 O 0 0 0 0 0 0 -0.9597 1.7171 0.8028 C 0 0 2 0 0 0 -1.7883 1.2841 1.3608 H 0 0 0 0 0 0 0.0492 0.7390 0.2323 C 0 0 0 0 0 0 -0.9192 1.4428 -0.6871 C 0 0 1 0 0 0 -0.5173 2.2106 -1.3473 H 0 0 0 0 0 0 -2.0406 0.7073 -1.3521 C 0 0 0 0 0 0 -1.8014 -0.5090 -2.0260 C 0 0 0 0 0 0 -2.8588 -1.1989 -2.6504 C 0 0 0 0 0 0 -4.1644 -0.6742 -2.6076 C 0 0 0 0 0 0 -4.4099 0.5417 -1.9419 C 0 0 0 0 0 0 -3.3509 1.2295 -1.3181 C 0 0 0 0 0 0 0.9390 7.9274 5.0833 H 0 0 0 0 0 0 1.3269 8.1704 3.3783 H 0 0 0 0 0 0 -0.2080 8.7534 4.0269 H 0 0 0 0 0 0 0.8464 5.7329 1.9945 H 0 0 0 0 0 0 -1.8306 2.9437 2.7208 H 0 0 0 0 0 0 -0.1123 -0.3141 0.4520 H 0 0 0 0 0 0 1.0925 1.0491 0.1967 H 0 0 0 0 0 0 -0.8016 -0.9169 -2.0666 H 0 0 0 0 0 0 -2.6671 -2.1299 -3.1640 H 0 0 0 0 0 0 -4.9757 -1.2020 -3.0878 H 0 0 0 0 0 0 -5.4104 0.9483 -1.9121 H 0 0 0 0 0 0 -3.5476 2.1647 -0.8142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00476766 > 10_R_8_13_12_11 > 13_R_15_10_12_14 > -15.6357 > 0.000147417 > 1 > 10_R_8_13_12_11 > 13_R_15_10_12_14 > 10_R_8_13_12_11 > 13_R_15_10_12_14 > ZINC00476766-566 $$$$ ZINC00476767 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.0719 12.2603 3.4502 C 0 0 0 0 0 0 1.4066 10.9285 3.4320 C 0 0 0 0 0 0 1.0338 10.0842 2.4254 C 0 0 0 0 0 0 0.4518 8.9893 3.1226 C 0 0 0 0 0 0 0.4693 9.1522 4.4308 N 0 0 0 0 0 0 1.0802 10.3941 4.6392 O 0 0 0 0 0 0 -0.1037 7.8220 2.5582 N 0 0 0 0 0 0 -0.2114 7.4747 1.2668 C 0 0 0 0 0 0 0.1777 8.1664 0.3260 O 0 0 0 0 0 0 -0.8603 6.1461 1.0588 C 0 0 1 0 0 0 -1.1731 5.6045 1.9500 H 0 0 0 0 0 0 -1.7421 5.9903 -0.1653 C 0 0 0 0 0 0 -0.3928 5.3152 -0.1192 C 0 0 2 0 0 0 0.3914 5.7159 -0.7606 H 0 0 0 0 0 0 -0.2664 3.8289 0.0055 C 0 0 0 0 0 0 0.6103 3.2685 0.9584 C 0 0 0 0 0 0 0.7332 1.8706 1.0803 C 0 0 0 0 0 0 -0.0196 1.0223 0.2463 C 0 0 0 0 0 0 -0.8925 1.5741 -0.7105 C 0 0 0 0 0 0 -1.0134 2.9722 -0.8305 C 0 0 0 0 0 0 1.4322 13.0026 3.9272 H 0 0 0 0 0 0 3.0088 12.2139 4.0050 H 0 0 0 0 0 0 2.2921 12.6008 2.4387 H 0 0 0 0 0 0 1.1571 10.2262 1.3620 H 0 0 0 0 0 0 -0.4641 7.1704 3.2349 H 0 0 0 0 0 0 -1.8521 6.8503 -0.8242 H 0 0 0 0 0 0 -2.6348 5.3793 -0.0504 H 0 0 0 0 0 0 1.1961 3.9119 1.5989 H 0 0 0 0 0 0 1.4072 1.4491 1.8119 H 0 0 0 0 0 0 0.0749 -0.0501 0.3379 H 0 0 0 0 0 0 -1.4685 0.9252 -1.3542 H 0 0 0 0 0 0 -1.6831 3.3875 -1.5699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00476767 > 10_S_8_13_12_11 > 13_S_15_10_12_14 > -15.6357 > 0.000117891 > 1 > 10_S_8_13_12_11 > 13_S_15_10_12_14 > 10_S_8_13_12_11 > 13_S_15_10_12_14 > ZINC00476767-567 $$$$ ZINC00476919 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.2967 2.8132 0.2662 C 0 0 0 0 0 0 0.2694 3.7304 -0.3019 C 0 0 0 0 0 0 0.3299 4.9455 -0.9242 C 0 0 0 0 0 0 -1.0131 5.3017 -1.2311 C 0 0 0 0 0 0 -1.8023 4.2820 -0.7762 C 0 0 0 0 0 0 -1.0238 3.3134 -0.2050 O 0 0 0 0 0 0 -3.2670 4.1072 -0.8202 C 0 0 0 0 0 0 -3.9816 4.9646 -1.3365 O 0 0 0 0 0 0 -3.6986 2.9617 -0.2687 N 0 0 0 0 0 0 -5.0154 2.4449 -0.1277 C 0 0 0 0 0 0 -5.1374 1.1079 0.3051 C 0 0 0 0 0 0 -6.4060 0.5209 0.4800 C 0 0 0 0 0 0 -7.5833 1.2644 0.2292 C 0 0 0 0 0 0 -7.4591 2.6053 -0.1971 C 0 0 0 0 0 0 -6.1912 3.1934 -0.3728 C 0 0 0 0 0 0 -8.9436 0.6758 0.4033 C 0 0 0 0 0 0 -9.9869 1.2981 0.1978 O 0 0 0 0 0 0 -8.9147 -0.6070 0.8089 O 0 0 0 0 0 0 -10.1362 -1.2947 1.0145 C 0 0 0 0 0 0 1.1207 2.6470 1.3290 H 0 0 0 0 0 0 1.2726 1.8469 -0.2375 H 0 0 0 0 0 0 2.2976 3.2293 0.1508 H 0 0 0 0 0 0 1.2272 5.5100 -1.1337 H 0 0 0 0 0 0 -1.3732 6.1930 -1.7247 H 0 0 0 0 0 0 -2.9458 2.3815 0.0677 H 0 0 0 0 0 0 -4.2568 0.5147 0.5044 H 0 0 0 0 0 0 -6.4616 -0.5067 0.8090 H 0 0 0 0 0 0 -8.3433 3.1962 -0.3923 H 0 0 0 0 0 0 -6.1530 4.2239 -0.6920 H 0 0 0 0 0 0 -10.7346 -0.8025 1.7823 H 0 0 0 0 0 0 -10.7185 -1.3360 0.0930 H 0 0 0 0 0 0 -9.9381 -2.3161 1.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00476919 > 6.05711 > 9.35352e-05 > 1 > ZINC00476919-568 $$$$ ZINC00477218 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2990 -7.4109 4.6550 C 0 0 0 0 0 0 1.9700 -7.6793 5.0327 C 0 0 0 0 0 0 0.9658 -6.7167 4.8135 C 0 0 0 0 0 0 1.2819 -5.4781 4.2129 C 0 0 0 0 0 0 2.6209 -5.2150 3.8375 C 0 0 0 0 0 0 3.6237 -6.1788 4.0573 C 0 0 0 0 0 0 0.1791 -4.4425 3.9938 C 0 0 1 0 0 0 -0.7752 -4.8406 4.3403 H 0 0 0 0 0 0 0.4564 -3.0972 4.6696 C 0 0 0 0 0 0 0.4092 -2.1182 3.5088 C 0 0 0 0 0 0 0.5885 -0.9130 3.6817 O 0 0 0 0 0 0 0.1579 -2.7344 2.3407 N 0 0 0 0 0 0 0.0097 -4.0587 2.5229 C 0 0 0 0 0 0 -0.2422 -4.8952 1.6545 O 0 0 0 0 0 0 0.0567 -2.0669 1.0739 C 0 0 0 0 0 0 -1.0007 -2.3691 0.1804 C 0 0 0 0 0 0 -1.0980 -1.7145 -1.0623 C 0 0 0 0 0 0 -0.1448 -0.7468 -1.4280 C 0 0 0 0 0 0 0.9074 -0.4322 -0.5504 C 0 0 0 0 0 0 1.0106 -1.0901 0.6918 C 0 0 0 0 0 0 1.8222 0.5124 -0.9106 O 0 0 0 0 0 0 4.0685 -8.1512 4.8210 H 0 0 0 0 0 0 1.7202 -8.6264 5.4888 H 0 0 0 0 0 0 -0.0497 -6.9415 5.1071 H 0 0 0 0 0 0 2.8929 -4.2774 3.3745 H 0 0 0 0 0 0 4.6436 -5.9745 3.7646 H 0 0 0 0 0 0 1.4314 -3.0515 5.1549 H 0 0 0 0 0 0 -0.3085 -2.8454 5.4040 H 0 0 0 0 0 0 -1.7466 -3.1091 0.4349 H 0 0 0 0 0 0 -1.9054 -1.9557 -1.7379 H 0 0 0 0 0 0 -0.2213 -0.2440 -2.3811 H 0 0 0 0 0 0 1.8253 -0.8412 1.3560 H 0 0 0 0 0 0 2.4477 0.7097 -0.2311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00477218 > 7_R_13_4_9_8 > 34.4838 > 0.000101226 > 1 > 7_R_13_4_9_8 > 7_R_13_4_9_8 > ZINC00477218-569 $$$$ ZINC00477219 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2317 -2.8493 -0.0937 C 0 0 0 0 0 0 1.3728 -2.0291 -0.0159 C 0 0 0 0 0 0 1.2324 -0.6305 0.0697 C 0 0 0 0 0 0 -0.0507 -0.0402 0.0763 C 0 0 0 0 0 0 -1.1934 -0.8719 -0.0004 C 0 0 0 0 0 0 -1.0509 -2.2701 -0.0861 C 0 0 0 0 0 0 -0.1819 1.4791 0.1805 C 0 0 2 0 0 0 0.8086 1.9333 0.2217 H 0 0 0 0 0 0 -1.0162 1.9440 1.3768 C 0 0 0 0 0 0 -2.1183 2.7619 0.7251 C 0 0 0 0 0 0 -2.9831 3.3192 1.4000 O 0 0 0 0 0 0 -2.0002 2.7884 -0.6140 N 0 0 0 0 0 0 -0.9200 2.0923 -1.0104 C 0 0 0 0 0 0 -0.5211 1.9547 -2.1681 O 0 0 0 0 0 0 -2.9059 3.4643 -1.4991 C 0 0 0 0 0 0 -4.3071 3.3445 -1.3254 C 0 0 0 0 0 0 -5.1962 4.0082 -2.1922 C 0 0 0 0 0 0 -4.6995 4.7961 -3.2463 C 0 0 0 0 0 0 -3.3121 4.9207 -3.4352 C 0 0 0 0 0 0 -2.4196 4.2623 -2.5654 C 0 0 0 0 0 0 -2.8402 5.6800 -4.4646 O 0 0 0 0 0 0 0.3404 -3.9223 -0.1619 H 0 0 0 0 0 0 2.3576 -2.4737 -0.0245 H 0 0 0 0 0 0 2.1198 -0.0165 0.1258 H 0 0 0 0 0 0 -2.1880 -0.4494 0.0012 H 0 0 0 0 0 0 -1.9267 -2.9000 -0.1487 H 0 0 0 0 0 0 -1.4508 1.1215 1.9450 H 0 0 0 0 0 0 -0.4384 2.5685 2.0580 H 0 0 0 0 0 0 -4.7164 2.7461 -0.5235 H 0 0 0 0 0 0 -6.2624 3.9134 -2.0483 H 0 0 0 0 0 0 -5.3826 5.3033 -3.9121 H 0 0 0 0 0 0 -1.3559 4.3689 -2.7200 H 0 0 0 0 0 0 -1.9022 5.6361 -4.5654 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00477219 > 7_S_13_4_9_8 > 34.453 > 7.37802e-05 > 1 > 7_S_13_4_9_8 > 7_S_13_4_9_8 > ZINC00477219-570 $$$$ ZINC00478566 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3239 7.2424 -0.2404 C 0 0 0 0 0 0 1.4292 6.0213 -0.0979 C 0 0 0 0 0 0 1.9169 4.8174 -0.2351 N 0 0 0 0 0 0 1.0100 3.7515 -0.0912 C 0 0 0 0 0 0 1.3338 2.3701 -0.2039 C 0 0 0 0 0 0 0.2295 1.5655 -0.0149 C 0 0 0 0 0 0 -1.2212 2.5156 0.3096 S 0 0 0 0 0 0 -0.3046 3.9843 0.1778 C 0 0 0 0 0 0 -0.8653 5.3309 0.3363 C 0 0 0 0 0 0 -2.0566 5.5369 0.5800 O 0 0 0 0 0 0 0.0623 6.3125 0.1892 N 0 0 0 0 0 0 -0.3738 7.6346 0.3325 N 0 0 0 0 0 0 0.1560 0.1044 -0.0421 C 0 0 0 0 0 0 1.3102 -0.6689 0.2101 C 0 0 0 0 0 0 1.2636 -2.0765 0.1810 C 0 0 0 0 0 0 0.0507 -2.7467 -0.1081 C 0 0 0 0 0 0 -1.0996 -1.9775 -0.3649 C 0 0 0 0 0 0 -1.0500 -0.5707 -0.3341 C 0 0 0 0 0 0 -0.0887 -4.1160 -0.1587 O 0 0 0 0 0 0 1.0554 -4.9159 0.1010 C 0 0 0 0 0 0 3.3403 6.9430 -0.4966 H 0 0 0 0 0 0 1.9584 7.8971 -1.0318 H 0 0 0 0 0 0 2.3626 7.8012 0.6946 H 0 0 0 0 0 0 2.3347 2.0258 -0.4187 H 0 0 0 0 0 0 -1.3773 7.6376 0.1456 H 0 0 0 0 0 0 -0.2562 7.9094 1.3052 H 0 0 0 0 0 0 2.2468 -0.1835 0.4391 H 0 0 0 0 0 0 2.1739 -2.6182 0.3852 H 0 0 0 0 0 0 -2.0317 -2.4744 -0.5902 H 0 0 0 0 0 0 -1.9524 -0.0173 -0.5459 H 0 0 0 0 0 0 0.7828 -5.9685 0.0257 H 0 0 0 0 0 0 1.8466 -4.7277 -0.6259 H 0 0 0 0 0 0 1.4402 -4.7464 1.1075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00478566 > 15.0924 > 0.000100897 > 1 > ZINC00478566-571 $$$$ ZINC00480373 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.2607 -2.7141 0.7102 C 0 0 0 0 0 0 -1.0104 -2.2017 0.4007 C 0 0 0 0 0 0 -1.1424 -0.8734 -0.0414 C 0 0 0 0 0 0 -0.0092 -0.0457 -0.1833 C 0 0 0 0 0 0 1.2885 -0.5613 0.1108 C 0 0 0 0 0 0 1.3982 -1.8976 0.5683 C 0 0 0 0 0 0 2.5463 0.2660 -0.0116 C 0 0 0 0 0 0 2.5800 1.4568 0.3008 O 0 0 0 0 0 0 3.6040 -0.3753 -0.5210 N 0 0 0 0 0 0 4.9014 0.2380 -0.7485 C 0 0 0 0 0 0 5.9732 -0.8076 -0.9940 C 0 0 0 0 0 0 6.1522 -1.8724 -0.0705 C 0 0 0 0 0 0 7.1432 -2.8575 -0.2855 C 0 0 0 0 0 0 7.9388 -2.7443 -1.4360 C 0 0 0 0 0 0 7.7708 -1.7104 -2.3335 C 0 0 0 0 0 0 6.7949 -0.7192 -2.1437 C 0 0 0 0 0 0 8.6638 -1.8384 -3.3469 O 0 0 0 0 0 0 9.4091 -2.9936 -3.0581 C 0 0 0 0 0 0 8.9428 -3.5539 -1.8572 O 0 0 0 0 0 0 -0.2140 1.2124 -0.6077 N 0 0 0 0 0 0 0.3624 -3.7315 1.0603 H 0 0 0 0 0 0 -1.8869 -2.8240 0.5064 H 0 0 0 0 0 0 -2.1280 -0.4966 -0.2733 H 0 0 0 0 0 0 2.3633 -2.3068 0.8287 H 0 0 0 0 0 0 3.4799 -1.3316 -0.8117 H 0 0 0 0 0 0 4.8287 0.9214 -1.5962 H 0 0 0 0 0 0 5.1913 0.8372 0.1171 H 0 0 0 0 0 0 5.5316 -1.9316 0.8122 H 0 0 0 0 0 0 7.2897 -3.6700 0.4106 H 0 0 0 0 0 0 6.6827 0.0801 -2.8614 H 0 0 0 0 0 0 10.4630 -2.7324 -2.9547 H 0 0 0 0 0 0 9.2943 -3.7152 -3.8677 H 0 0 0 0 0 0 0.5433 1.8664 -0.4310 H 0 0 0 0 0 0 -1.1335 1.6141 -0.5040 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00480373 > 25.636 > 0.000155446 > 1 > ZINC00480373-572 $$$$ ZINC00480532 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 6.6394 10.8550 -0.0392 C 0 0 0 0 0 0 5.4122 10.0121 -0.0226 C 0 0 0 0 0 0 5.2054 8.6620 -0.0396 C 0 0 0 0 0 0 3.7869 8.5534 -0.0063 C 0 0 0 0 0 0 3.1880 9.7272 0.0276 N 0 0 0 0 0 0 4.2227 10.6696 0.0174 O 0 0 0 0 0 0 3.0265 7.3672 -0.0069 N 0 0 0 0 0 0 3.4405 6.0913 -0.0380 C 0 0 0 0 0 0 4.6224 5.7434 -0.0728 O 0 0 0 0 0 0 2.3886 5.0435 -0.0291 C 0 0 0 0 0 0 2.5196 3.6722 -0.0547 C 0 0 0 0 0 0 1.2450 2.9889 -0.0344 C 0 0 0 0 0 0 0.9318 1.6117 -0.0492 C 0 0 0 0 0 0 -0.3978 1.1487 -0.0239 C 0 0 0 0 0 0 -1.4597 2.0701 0.0173 C 0 0 0 0 0 0 -1.1889 3.4507 0.0332 C 0 0 0 0 0 0 0.1445 3.9022 0.0077 C 0 0 0 0 0 0 0.7169 5.5649 0.0207 S 0 0 0 0 0 0 3.6903 2.9554 -0.0953 O 0 0 0 0 0 0 6.6446 11.5087 -0.9113 H 0 0 0 0 0 0 6.6881 11.4799 0.8524 H 0 0 0 0 0 0 7.5372 10.2381 -0.0714 H 0 0 0 0 0 0 5.9506 7.8810 -0.0707 H 0 0 0 0 0 0 2.0296 7.5052 0.0199 H 0 0 0 0 0 0 1.7550 0.9134 -0.0809 H 0 0 0 0 0 0 -0.6008 0.0868 -0.0362 H 0 0 0 0 0 0 -2.4815 1.7156 0.0368 H 0 0 0 0 0 0 -1.9987 4.1646 0.0648 H 0 0 0 0 0 0 4.4093 3.5787 -0.1029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 M END > ZINC00480532 > -1.45684 > 4.35434e-05 > 1 > ZINC00480532-573 $$$$ ZINC00483100 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.7310 4.6355 0.0153 C 0 0 0 0 0 0 0.3996 3.1832 0.0224 C 0 0 0 0 0 0 1.1525 2.0427 0.0282 C 0 0 0 0 0 0 0.2308 0.9587 0.0333 C 0 0 0 0 0 0 -1.0208 1.5092 0.0303 C 0 0 0 0 0 0 -0.9267 2.8730 0.0236 O 0 0 0 0 0 0 -2.3511 0.8714 0.0331 C 0 0 0 0 0 0 -2.4559 -0.3541 0.0391 O 0 0 0 0 0 0 -3.3756 1.7346 0.0286 N 0 0 0 0 0 0 -4.7601 1.4658 0.0296 C 0 0 0 0 0 0 -5.5794 2.5230 0.0241 N 0 0 0 0 0 0 -6.9020 2.0854 0.0260 C 0 0 0 0 0 0 -8.0558 2.8982 0.0217 C 0 0 0 0 0 0 -9.3479 2.3361 0.0241 C 0 0 0 0 0 0 -9.5078 0.9373 0.0310 C 0 0 0 0 0 0 -8.3762 0.0998 0.0354 C 0 0 0 0 0 0 -7.0902 0.6711 0.0329 C 0 0 0 0 0 0 -5.5245 -0.1348 0.0373 S 0 0 0 0 0 0 0.3200 5.1211 -0.8699 H 0 0 0 0 0 0 0.3196 5.1298 0.8953 H 0 0 0 0 0 0 1.8101 4.7897 0.0148 H 0 0 0 0 0 0 2.2319 1.9923 0.0287 H 0 0 0 0 0 0 0.4439 -0.1008 0.0386 H 0 0 0 0 0 0 -3.1107 2.7067 0.0238 H 0 0 0 0 0 0 -7.9323 3.9699 0.0164 H 0 0 0 0 0 0 -10.2169 2.9795 0.0207 H 0 0 0 0 0 0 -10.5009 0.5074 0.0329 H 0 0 0 0 0 0 -8.4854 -0.9750 0.0407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 M END > ZINC00483100 > -10.0875 > 0.00011766 > 1 > ZINC00483100-574 $$$$ ZINC00483597 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7388 3.4523 -0.6977 C 0 0 0 0 0 0 0.9875 2.0119 -0.2809 C 0 0 0 0 0 0 2.3146 1.5465 -0.1879 C 0 0 0 0 0 0 2.5782 0.2188 0.1943 C 0 0 0 0 0 0 1.5193 -0.6656 0.4974 C 0 0 0 0 0 0 0.1900 -0.1948 0.4020 C 0 0 0 0 0 0 -0.0885 1.1357 0.0034 C 0 0 0 0 0 0 -1.4113 1.6525 -0.0856 N 0 0 0 0 0 0 -2.5716 1.0046 -0.2831 C 0 0 0 0 0 0 -2.6990 -0.2162 -0.3331 O 0 0 0 0 0 0 -3.7732 1.8993 -0.3707 C 0 0 0 0 0 0 -3.7032 3.1584 -1.0334 C 0 0 0 0 0 0 -4.8404 3.9940 -1.1252 C 0 0 0 0 0 0 -6.0367 3.5369 -0.5521 C 0 0 0 0 0 0 -6.1161 2.3124 0.0768 C 0 0 0 0 0 0 -5.0035 1.4634 0.1809 C 0 0 0 0 0 0 -7.3795 2.1156 0.5302 O 0 0 0 0 0 0 -8.1034 3.2608 0.1598 C 0 0 0 0 0 0 -7.2474 4.1481 -0.5140 O 0 0 0 0 0 0 1.7989 -2.0552 0.9132 N 0 3 0 0 0 0 0.8543 -2.7722 1.2260 O 0 0 0 0 0 0 2.9683 -2.4275 0.9326 O 0 5 0 0 0 0 0.2407 4.0020 0.1015 H 0 0 0 0 0 0 1.6727 3.9681 -0.9235 H 0 0 0 0 0 0 0.1161 3.4900 -1.5921 H 0 0 0 0 0 0 3.1427 2.2048 -0.4093 H 0 0 0 0 0 0 3.6021 -0.1211 0.2609 H 0 0 0 0 0 0 -0.6102 -0.8761 0.6507 H 0 0 0 0 0 0 -1.4948 2.6547 -0.0700 H 0 0 0 0 0 0 -2.7826 3.4874 -1.4927 H 0 0 0 0 0 0 -4.7996 4.9497 -1.6268 H 0 0 0 0 0 0 -5.0870 0.5032 0.6702 H 0 0 0 0 0 0 -8.5051 3.7440 1.0513 H 0 0 0 0 0 0 -8.9259 2.9756 -0.4974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00483597 > 19.6544 > 6.67397e-05 > 1 > ZINC00483597-575 $$$$ ZINC00487938 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1538 -0.0066 -0.0070 C 0 0 0 0 0 0 0.0188 1.5026 -0.0102 C 0 0 0 0 0 0 1.2102 2.1533 -0.0644 C 0 0 0 0 0 0 1.2069 3.6375 -0.0487 C 0 0 0 0 0 0 2.2502 4.2946 -0.0733 O 0 0 0 0 0 0 -0.1164 4.2994 -0.0072 C 0 0 0 0 0 0 -0.2335 5.7063 -0.0028 C 0 0 0 0 0 0 -1.5041 6.3135 0.0360 C 0 0 0 0 0 0 -2.6760 5.5177 0.0710 C 0 0 0 0 0 0 -2.5441 4.1146 0.0664 C 0 0 0 0 0 0 -1.2762 3.5015 0.0278 C 0 0 0 0 0 0 -1.2041 2.1306 0.0268 O 0 0 0 0 0 0 -3.9567 6.0240 0.1100 O 0 0 0 0 0 0 -4.1199 7.4347 0.1159 C 0 0 0 0 0 0 2.4883 1.4095 -0.0514 C 0 0 0 0 0 0 2.8283 0.5934 1.0501 C 0 0 0 0 0 0 4.0451 -0.1154 1.0574 C 0 0 0 0 0 0 4.9306 -0.0081 -0.0328 C 0 0 0 0 0 0 4.5979 0.8091 -1.1307 C 0 0 0 0 0 0 3.3811 1.5177 -1.1398 C 0 0 0 0 0 0 6.0876 -0.6813 -0.0249 N 0 0 0 0 0 0 0.0272 -0.4098 0.9891 H 0 0 0 0 0 0 -1.1678 -0.2781 -0.3022 H 0 0 0 0 0 0 0.5351 -0.4820 -0.7061 H 0 0 0 0 0 0 0.6537 6.3238 -0.0292 H 0 0 0 0 0 0 -1.5511 7.3918 0.0381 H 0 0 0 0 0 0 -3.4311 3.4990 0.0933 H 0 0 0 0 0 0 -3.6541 7.8863 0.9928 H 0 0 0 0 0 0 -3.7079 7.8875 -0.7869 H 0 0 0 0 0 0 -5.1829 7.6736 0.1482 H 0 0 0 0 0 0 2.1599 0.5088 1.8942 H 0 0 0 0 0 0 4.2891 -0.7379 1.9056 H 0 0 0 0 0 0 5.2688 0.9019 -1.9721 H 0 0 0 0 0 0 3.1385 2.1463 -1.9842 H 0 0 0 0 0 0 6.7950 -0.4935 -0.7204 H 0 0 0 0 0 0 6.4090 -1.1422 0.8139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00487938 > 20.2911 > 8.25991e-05 > 1 > ZINC00487938-576 $$$$ ZINC00489295 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2009 2.1881 0.1059 C 0 0 0 0 0 0 0.0383 1.3502 0.0524 C 0 0 0 0 0 0 1.3502 1.7450 0.0664 C 0 0 0 0 0 0 2.1716 0.5738 -0.0237 C 0 0 0 0 0 0 3.5624 0.3168 -0.0913 C 0 0 0 0 0 0 4.0587 -0.9992 -0.1860 C 0 0 0 0 0 0 3.1709 -2.0906 -0.2198 C 0 0 0 0 0 0 1.7833 -1.8648 -0.1616 C 0 0 0 0 0 0 1.2913 -0.5477 -0.0659 C 0 0 0 0 0 0 -0.0060 -0.0429 -0.0070 N 0 0 0 0 0 0 -1.2200 -0.8410 -0.0208 C 0 0 0 0 0 0 1.8174 3.1382 0.1102 C 0 0 0 0 0 0 2.6683 3.6945 0.9976 C 0 0 0 0 0 0 3.2513 3.1066 2.1875 C 0 0 0 0 0 0 3.1214 1.9903 2.6803 O 0 0 0 0 0 0 3.9935 4.0912 2.6933 N 0 0 0 0 0 0 3.9373 5.2174 1.9826 C 0 0 0 0 0 0 4.5185 6.2662 2.2305 O 0 0 0 0 0 0 3.1279 4.9917 0.9523 N 0 0 0 0 0 0 -1.7124 2.0590 1.0598 H 0 0 0 0 0 0 -0.9727 3.2477 -0.0062 H 0 0 0 0 0 0 -1.8923 1.9140 -0.6910 H 0 0 0 0 0 0 4.2530 1.1444 -0.0599 H 0 0 0 0 0 0 5.1252 -1.1717 -0.2276 H 0 0 0 0 0 0 3.5550 -3.0988 -0.2901 H 0 0 0 0 0 0 1.1011 -2.6994 -0.1921 H 0 0 0 0 0 0 -1.6440 -0.8451 -1.0250 H 0 0 0 0 0 0 -1.0075 -1.8667 0.2793 H 0 0 0 0 0 0 -1.9497 -0.4299 0.6769 H 0 0 0 0 0 0 1.4781 3.7468 -0.7142 H 0 0 0 0 0 0 4.5330 3.9961 3.5360 H 0 0 0 0 0 0 2.8882 5.6570 0.2357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC00489295 > -2.20287 > 8.55556e-05 > 1 > ZINC00489295-577 $$$$ ZINC00491938 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5398 11.4223 0.4819 C 0 0 0 0 0 0 -1.5314 10.0236 0.2600 O 0 0 0 0 0 0 -2.6829 9.4054 -0.0605 C 0 0 0 0 0 0 -3.7653 9.9719 -0.1825 O 0 0 0 0 0 0 -2.4854 8.0436 -0.2398 N 0 0 0 0 0 0 -1.2888 7.4200 -0.0923 N 0 0 0 0 0 0 -1.2424 6.1581 -0.3361 C 0 0 0 0 0 0 0.0049 5.3517 -0.2250 C 0 0 0 0 0 0 -0.0551 3.9327 -0.0396 C 0 0 0 0 0 0 -1.2788 3.2220 0.1077 C 0 0 0 0 0 0 -1.2977 1.8253 0.2839 C 0 0 0 0 0 0 -0.0949 1.1017 0.3221 C 0 0 0 0 0 0 1.1278 1.7803 0.1905 C 0 0 0 0 0 0 1.1523 3.1797 0.0155 C 0 0 0 0 0 0 2.3997 3.8174 -0.0999 C 0 0 0 0 0 0 2.4639 5.2070 -0.2656 C 0 0 0 0 0 0 1.2876 5.9722 -0.3267 C 0 0 0 0 0 0 1.4499 7.3191 -0.4998 O 0 0 0 0 0 0 -0.5359 11.7657 0.7306 H 0 0 0 0 0 0 -1.8725 11.9542 -0.4103 H 0 0 0 0 0 0 -2.2041 11.6794 1.3080 H 0 0 0 0 0 0 -3.2918 7.4940 -0.4955 H 0 0 0 0 0 0 -2.1544 5.6529 -0.6520 H 0 0 0 0 0 0 -2.2367 3.7157 0.1038 H 0 0 0 0 0 0 -2.2398 1.3074 0.3941 H 0 0 0 0 0 0 -0.1089 0.0298 0.4581 H 0 0 0 0 0 0 2.0502 1.2185 0.2279 H 0 0 0 0 0 0 3.3160 3.2466 -0.0571 H 0 0 0 0 0 0 3.4250 5.6934 -0.3501 H 0 0 0 0 0 0 0.6213 7.7807 -0.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC00491938 > 13.8979 > 0.00011697 > 1 > ZINC00491938-578 $$$$ ZINC00492462 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7936 2.1884 0.1321 C 0 0 0 0 0 0 -3.3082 2.3391 0.1358 C 0 0 0 0 0 0 -2.5393 3.4631 -0.0108 C 0 0 0 0 0 0 -1.1559 3.0822 0.0911 C 0 0 0 0 0 0 0.0877 3.7579 0.0639 C 0 0 0 0 0 0 1.3033 3.0548 0.1958 C 0 0 0 0 0 0 1.3012 1.6563 0.3617 C 0 0 0 0 0 0 0.0800 0.9578 0.4012 C 0 0 0 0 0 0 -1.1269 1.6677 0.2704 C 0 0 0 0 0 0 -2.4495 1.2612 0.2890 N 0 0 0 0 0 0 -2.7637 0.3096 0.3976 H 0 0 0 0 0 0 -3.0645 4.8284 -0.1696 C 0 0 0 0 0 0 -2.8438 5.7251 -1.1653 C 0 0 0 0 0 0 -3.4089 7.0736 -1.0364 C 0 0 0 0 0 0 -4.1102 7.4502 -0.0975 O 0 0 0 0 0 0 -3.1194 7.9452 -2.0058 N 0 0 0 0 0 0 -2.3783 7.7226 -3.0948 C 0 0 0 0 0 0 -2.1959 8.6464 -3.8844 O 0 0 0 0 0 0 -1.8753 6.4715 -3.2662 N 0 0 0 0 0 0 -2.0899 5.4349 -2.4046 C 0 0 0 0 0 0 -1.6635 4.3111 -2.6854 O 0 0 0 0 0 0 -1.0716 6.1932 -4.4750 C 0 0 0 0 0 0 -5.2399 2.7479 0.9546 H 0 0 0 0 0 0 -5.2157 2.5675 -0.7989 H 0 0 0 0 0 0 -5.0922 1.1450 0.2345 H 0 0 0 0 0 0 0.1023 4.8275 -0.0681 H 0 0 0 0 0 0 2.2421 3.5902 0.1650 H 0 0 0 0 0 0 2.2358 1.1217 0.4594 H 0 0 0 0 0 0 0.0736 -0.1131 0.5326 H 0 0 0 0 0 0 -3.6432 5.1542 0.6834 H 0 0 0 0 0 0 -3.4952 8.8741 -1.9049 H 0 0 0 0 0 0 -0.8033 7.0752 -5.0582 H 0 0 0 0 0 0 -0.1305 5.7069 -4.2114 H 0 0 0 0 0 0 -1.6163 5.5216 -5.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00492462 > -16.4164 > 0.000102216 > 1 > ZINC00492462-579 $$$$ ZINC00493218 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1600 4.0985 0.1204 C 0 0 0 0 0 0 0.0766 4.7601 0.2156 C 0 0 0 0 0 0 1.2704 4.0158 0.2573 C 0 0 0 0 0 0 1.2470 2.6009 0.1818 C 0 0 0 0 0 0 -0.0106 1.9383 0.1402 C 0 0 0 0 0 0 -1.2021 2.6928 0.0954 C 0 0 0 0 0 0 -0.1242 0.4148 0.2056 C 0 0 0 0 0 0 1.2222 -0.3362 0.1507 C 0 0 0 0 0 0 2.3612 0.4324 0.8393 C 0 0 0 0 0 0 2.4856 1.7797 0.1925 C 0 0 0 0 0 0 3.6169 2.0853 -0.3511 N 0 0 0 0 0 0 3.7342 3.1853 -1.1350 N 0 0 0 0 0 0 4.8714 3.6132 -1.6996 C 0 0 0 0 0 0 5.9736 3.0980 -1.5139 O 0 0 0 0 0 0 4.7241 4.8582 -2.5266 C 0 0 0 0 0 0 3.5314 5.1453 -3.2282 C 0 0 0 0 0 0 3.4692 6.3230 -3.9910 C 0 0 0 0 0 0 4.4881 7.1961 -4.0846 N 0 0 0 0 0 0 5.6297 6.9148 -3.4286 C 0 0 0 0 0 0 5.7950 5.7652 -2.6424 C 0 0 0 0 0 0 -2.0783 4.6680 0.0933 H 0 0 0 0 0 0 0.1088 5.8391 0.2689 H 0 0 0 0 0 0 2.2030 4.5484 0.3724 H 0 0 0 0 0 0 -2.1592 2.1920 0.0596 H 0 0 0 0 0 0 -0.6219 0.1738 1.1460 H 0 0 0 0 0 0 -0.7817 0.0605 -0.5893 H 0 0 0 0 0 0 1.1146 -1.3353 0.5741 H 0 0 0 0 0 0 1.4973 -0.4845 -0.8953 H 0 0 0 0 0 0 2.1445 0.5524 1.9013 H 0 0 0 0 0 0 3.2961 -0.1264 0.7690 H 0 0 0 0 0 0 2.8837 3.6956 -1.3155 H 0 0 0 0 0 0 2.6828 4.4778 -3.2150 H 0 0 0 0 0 0 2.5744 6.5702 -4.5431 H 0 0 0 0 0 0 6.4335 7.6286 -3.5329 H 0 0 0 0 0 0 6.7318 5.5748 -2.1369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00493218 > -11.4306 > 0.00013735 > 1 > ZINC00493218-580 $$$$ ZINC00493883 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1839 2.4086 0.4991 C 0 0 0 0 0 0 -0.2113 1.3238 0.4457 N 0 0 0 0 0 0 1.1442 1.5460 -0.0313 C 0 0 2 0 0 0 1.1572 1.8829 -1.0691 H 0 0 0 0 0 0 1.7987 0.1781 0.1412 C 0 0 2 0 0 0 2.1644 -0.2111 -0.8102 H 0 0 0 0 0 0 0.7054 -0.6369 0.6678 N 0 0 0 0 0 0 -0.4374 0.0521 0.8119 C 0 0 0 0 0 0 -1.5102 -0.3991 1.2089 O 0 0 0 0 0 0 0.8685 -2.0633 0.9335 C 0 0 0 0 0 0 2.8941 0.4726 1.0733 N 0 0 0 0 0 0 2.9296 1.7624 1.4520 C 0 0 0 0 0 0 3.7212 2.2894 2.2250 O 0 0 0 0 0 0 1.9496 2.4031 0.8204 N 0 0 0 0 0 0 3.6256 -0.5166 1.6603 N 0 0 0 0 0 0 4.3039 -1.3154 0.9125 C 0 0 0 0 0 0 5.0938 -2.4269 1.4634 C 0 0 0 0 0 0 5.1684 -2.6667 2.8555 C 0 0 0 0 0 0 5.9295 -3.7421 3.3545 C 0 0 0 0 0 0 6.6223 -4.5872 2.4671 C 0 0 0 0 0 0 6.5542 -4.3554 1.0801 C 0 0 0 0 0 0 5.7931 -3.2796 0.5811 C 0 0 0 0 0 0 -2.1231 2.1039 0.0350 H 0 0 0 0 0 0 -1.3902 2.6744 1.5365 H 0 0 0 0 0 0 -0.8198 3.2962 -0.0182 H 0 0 0 0 0 0 -0.0727 -2.6026 0.8133 H 0 0 0 0 0 0 1.5971 -2.5064 0.2555 H 0 0 0 0 0 0 1.2151 -2.2128 1.9565 H 0 0 0 0 0 0 1.7881 3.3885 0.9523 H 0 0 0 0 0 0 4.3059 -1.1784 -0.1697 H 0 0 0 0 0 0 4.6442 -2.0249 3.5500 H 0 0 0 0 0 0 5.9816 -3.9160 4.4197 H 0 0 0 0 0 0 7.2067 -5.4114 2.8508 H 0 0 0 0 0 0 7.0871 -5.0028 0.3987 H 0 0 0 0 0 0 5.7514 -3.1142 -0.4858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00493883 > 3_R_2_14_5_4 > 5_R_11_7_3_6 > 65.9824 > 4.73592e-05 > 1 > 3_R_2_14_5_4 > 5_R_11_7_3_6 > 3_R_2_14_5_4 > 5_R_11_7_3_6 > ZINC00493883-581 $$$$ ZINC00494303 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2383 2.3863 -0.2042 C 0 0 0 0 0 0 0.0250 1.6582 -0.2321 N 0 0 0 0 0 0 0.0828 0.2085 -0.0610 C 0 0 2 0 0 0 -0.3466 -0.1010 0.8932 H 0 0 0 0 0 0 1.5786 -0.0764 -0.1325 C 0 0 2 0 0 0 1.9440 -0.5317 0.7893 H 0 0 0 0 0 0 2.1465 1.2442 -0.3382 N 0 0 0 0 0 0 1.2377 2.2137 -0.3800 C 0 0 0 0 0 0 1.4865 3.4042 -0.5277 O 0 0 0 0 0 0 1.6914 -0.9792 -1.2779 N 0 0 0 0 0 0 0.5014 -1.2397 -1.8524 C 0 0 0 0 0 0 0.3067 -1.9658 -2.8259 O 0 0 0 0 0 0 -0.4480 -0.5791 -1.1687 N 0 0 0 0 0 0 -1.8778 -0.6243 -1.4572 C 0 0 0 0 0 0 2.8955 -1.2316 -1.8743 N 0 0 0 0 0 0 3.8942 -1.6198 -1.1595 C 0 0 0 0 0 0 5.2193 -1.8847 -1.7404 C 0 0 0 0 0 0 5.4628 -1.7506 -3.1275 C 0 0 0 0 0 0 6.7433 -2.0083 -3.6554 C 0 0 0 0 0 0 7.7914 -2.4024 -2.8022 C 0 0 0 0 0 0 7.5578 -2.5395 -1.4208 C 0 0 0 0 0 0 6.2770 -2.2819 -0.8927 C 0 0 0 0 0 0 -1.1121 3.3725 0.2458 H 0 0 0 0 0 0 -1.6120 2.5242 -1.2190 H 0 0 0 0 0 0 -1.9901 1.8485 0.3727 H 0 0 0 0 0 0 3.1284 1.4199 -0.4767 H 0 0 0 0 0 0 -2.1239 0.0965 -2.2373 H 0 0 0 0 0 0 -2.1751 -1.6145 -1.8069 H 0 0 0 0 0 0 -2.4673 -0.3910 -0.5709 H 0 0 0 0 0 0 3.7743 -1.7690 -0.0857 H 0 0 0 0 0 0 4.6681 -1.4517 -3.7971 H 0 0 0 0 0 0 6.9191 -1.9043 -4.7165 H 0 0 0 0 0 0 8.7733 -2.6006 -3.2082 H 0 0 0 0 0 0 8.3618 -2.8434 -0.7659 H 0 0 0 0 0 0 6.1141 -2.3929 0.1696 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 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 16 30 1 0 0 0 17 22 2 0 0 0 17 18 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 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00494303 > 3_S_13_2_5_4 > 5_R_10_7_3_6 > 65.9408 > 9.01278e-05 > 1 > 3_S_13_2_5_4 > 5_R_10_7_3_6 > 3_S_13_2_5_4 > 5_R_10_7_3_6 > ZINC00494303-582 $$$$ ZINC00496768 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5219 -1.8741 0.4269 C 0 0 0 0 0 0 -1.2799 -0.4909 0.4295 C 0 0 0 0 0 0 -0.0235 0.0130 0.0394 C 0 0 0 0 0 0 1.0026 -0.8794 -0.3716 C 0 0 0 0 0 0 0.7569 -2.2790 -0.3735 C 0 0 0 0 0 0 -0.5090 -2.7646 0.0330 C 0 0 0 0 0 0 1.8197 -3.1472 -0.7484 N 0 0 0 0 0 0 1.8127 -4.4347 -1.1314 C 0 0 0 0 0 0 0.8132 -5.1488 -1.2068 O 0 0 0 0 0 0 3.1797 -4.9637 -1.4819 C 0 0 0 0 0 0 3.3513 -6.3224 -1.8511 C 0 0 0 0 0 0 4.5632 -6.8359 -2.1746 N 0 0 0 0 0 0 5.6099 -5.9815 -2.1288 C 0 0 0 0 0 0 5.4500 -4.6264 -1.7637 C 0 0 0 0 0 0 4.2417 -4.1092 -1.4395 N 0 0 0 0 0 0 2.3743 -0.3442 -0.7904 C 0 0 0 0 0 0 2.4116 1.1674 -1.0537 C 0 0 0 0 0 0 1.6568 1.9379 0.0297 C 0 0 0 0 0 0 0.1826 1.5212 0.0592 C 0 0 0 0 0 0 -2.4849 -2.2561 0.7325 H 0 0 0 0 0 0 -2.0658 0.1847 0.7356 H 0 0 0 0 0 0 -0.7281 -3.8210 0.0627 H 0 0 0 0 0 0 2.7443 -2.7449 -0.8030 H 0 0 0 0 0 0 2.5148 -7.0057 -1.8883 H 0 0 0 0 0 0 6.5811 -6.3791 -2.3846 H 0 0 0 0 0 0 6.2967 -3.9564 -1.7322 H 0 0 0 0 0 0 3.0785 -0.5875 0.0062 H 0 0 0 0 0 0 2.7198 -0.8602 -1.6870 H 0 0 0 0 0 0 3.4442 1.5106 -1.1259 H 0 0 0 0 0 0 1.9489 1.3758 -2.0196 H 0 0 0 0 0 0 1.7391 3.0132 -0.1314 H 0 0 0 0 0 0 2.1128 1.7321 0.9991 H 0 0 0 0 0 0 -0.3320 1.9363 -0.8083 H 0 0 0 0 0 0 -0.3013 1.9453 0.9400 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00496768 > 42.1481 > 0.000121804 > 1 > ZINC00496768-583 $$$$ ZINC00497517 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.6565 6.0998 0.6066 C 0 0 0 0 0 0 3.2475 6.5488 0.4263 C 0 0 0 0 0 0 2.6576 7.7735 0.2862 C 0 0 0 0 0 0 1.2625 7.5275 0.1534 C 0 0 0 0 0 0 1.0951 6.1717 0.2215 C 0 0 0 0 0 0 2.3072 5.5640 0.3871 O 0 0 0 0 0 0 -0.0873 5.3153 0.1506 C 0 0 0 0 0 0 -0.0038 3.9204 0.2661 C 0 0 0 0 0 0 -1.1815 3.1479 0.2006 C 0 0 0 0 0 0 -2.4215 3.8199 0.0132 C 0 0 0 0 0 0 -3.6653 3.1423 -0.0818 C 0 0 0 0 0 0 -4.8622 3.8562 -0.2739 C 0 0 0 0 0 0 -4.8341 5.2561 -0.3771 C 0 0 0 0 0 0 -3.6047 5.9322 -0.2896 C 0 0 0 0 0 0 -2.3948 5.2376 -0.0964 C 0 0 0 0 0 0 -1.2563 5.9529 -0.0326 N 0 0 0 0 0 0 -1.0544 1.6591 0.3409 C 0 0 0 0 0 0 -1.8100 0.9731 1.0181 O 0 0 0 0 0 0 -0.0543 1.1245 -0.3465 N 0 0 0 0 0 0 4.9695 5.4677 -0.2243 H 0 0 0 0 0 0 5.3343 6.9519 0.6575 H 0 0 0 0 0 0 4.7639 5.5272 1.5279 H 0 0 0 0 0 0 3.1638 8.7280 0.2809 H 0 0 0 0 0 0 0.4637 8.2429 0.0244 H 0 0 0 0 0 0 0.9579 3.4609 0.4432 H 0 0 0 0 0 0 -3.7299 2.0674 -0.0057 H 0 0 0 0 0 0 -5.8033 3.3264 -0.3388 H 0 0 0 0 0 0 -5.7507 5.8097 -0.5231 H 0 0 0 0 0 0 -3.5746 7.0074 -0.3700 H 0 0 0 0 0 0 0.0820 0.1291 -0.3018 H 0 0 0 0 0 0 0.5185 1.7301 -0.9105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00497517 > -62.8507 > 8.18049e-05 > 1 > ZINC00497517-584 $$$$ ZINC00499369 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6672 0.2027 0.3183 C 0 0 0 0 0 0 4.8983 -0.1323 -0.8284 O 0 0 0 0 0 0 3.6948 -0.7204 -0.5273 C 0 0 0 0 0 0 3.6674 -2.1287 -0.4901 C 0 0 0 0 0 0 2.4869 -2.8236 -0.1806 C 0 0 0 0 0 0 1.3079 -2.1059 0.0831 C 0 0 0 0 0 0 1.3160 -0.6966 0.0278 C 0 0 0 0 0 0 2.5014 0.0156 -0.2814 C 0 0 0 0 0 0 2.4352 1.5282 -0.3474 C 0 0 0 0 0 0 3.4196 2.1900 -0.6821 O 0 0 0 0 0 0 1.2250 2.0887 -0.0233 N 0 0 0 0 0 0 0.0835 1.3455 0.2581 N 0 0 0 0 0 0 0.0886 0.0560 0.2911 C 0 0 0 0 0 0 1.0777 3.5093 -0.0150 C 0 0 0 0 0 0 1.9450 4.3399 0.7353 C 0 0 0 0 0 0 1.7557 5.7356 0.7565 C 0 0 0 0 0 0 0.6908 6.3141 0.0403 C 0 0 0 0 0 0 -0.1880 5.4953 -0.6940 C 0 0 0 0 0 0 0.0013 4.0996 -0.7166 C 0 0 0 0 0 0 4.8098 -2.8124 -0.7681 O 0 0 0 0 0 0 6.5773 0.7167 0.0094 H 0 0 0 0 0 0 5.1224 0.8663 0.9910 H 0 0 0 0 0 0 5.9564 -0.6900 0.8744 H 0 0 0 0 0 0 2.4874 -3.9036 -0.1524 H 0 0 0 0 0 0 0.4006 -2.6436 0.3189 H 0 0 0 0 0 0 -0.8326 -0.4815 0.5186 H 0 0 0 0 0 0 2.7641 3.9099 1.2932 H 0 0 0 0 0 0 2.4291 6.3615 1.3237 H 0 0 0 0 0 0 0.5464 7.3849 0.0568 H 0 0 0 0 0 0 -1.0092 5.9367 -1.2397 H 0 0 0 0 0 0 -0.6814 3.4798 -1.2793 H 0 0 0 0 0 0 5.4682 -2.1972 -1.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00499369 > 45.4403 > 6.58924e-05 > 1 > ZINC00499369-585 $$$$ ZINC00500354 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 6.9079 -0.4473 8.6523 C 0 0 0 0 0 0 6.4105 0.4307 7.5227 C 0 0 0 0 0 0 6.3421 1.8289 7.6963 C 0 0 0 0 0 0 5.8774 2.6489 6.6508 C 0 0 0 0 0 0 5.4819 2.0631 5.4361 C 0 0 0 0 0 0 5.5393 0.6436 5.2327 C 0 0 0 0 0 0 6.0097 -0.1521 6.3005 C 0 0 0 0 0 0 5.0677 0.4025 3.9017 C 0 0 0 0 0 0 4.7498 1.5971 3.3500 C 0 0 0 0 0 0 4.9927 2.6084 4.2556 N 0 0 0 0 0 0 4.8178 3.5777 4.0360 H 0 0 0 0 0 0 4.2356 1.7327 1.9894 C 0 0 0 0 0 0 3.9737 2.8397 1.5149 O 0 0 0 0 0 0 4.1237 0.5405 1.3400 N 0 0 0 0 0 0 4.4482 -0.6936 1.9762 C 0 0 0 0 0 0 4.9139 -0.7997 3.1945 N 0 0 0 0 0 0 3.5515 0.4620 -0.0101 C 0 0 0 0 0 0 2.0936 0.7915 -0.0404 C 0 0 0 0 0 0 1.3834 1.9471 -0.2116 C 0 0 0 0 0 0 0.0096 1.5910 -0.1169 C 0 0 0 0 0 0 -0.0155 0.2441 0.1082 C 0 0 0 0 0 0 1.2486 -0.2577 0.1599 O 0 0 0 0 0 0 6.0775 -0.7380 9.2962 H 0 0 0 0 0 0 7.3770 -1.3528 8.2662 H 0 0 0 0 0 0 7.6454 0.0789 9.2591 H 0 0 0 0 0 0 6.6452 2.2764 8.6327 H 0 0 0 0 0 0 5.8256 3.7183 6.7845 H 0 0 0 0 0 0 6.0547 -1.2213 6.1596 H 0 0 0 0 0 0 4.2716 -1.5767 1.3603 H 0 0 0 0 0 0 3.7129 -0.5125 -0.4733 H 0 0 0 0 0 0 4.0857 1.1676 -0.6488 H 0 0 0 0 0 0 1.8058 2.9291 -0.3733 H 0 0 0 0 0 0 -0.8508 2.2394 -0.1977 H 0 0 0 0 0 0 -0.8064 -0.4784 0.2519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC00500354 > -11.0977 > 7.09802e-05 > 1 > ZINC00500354-586 $$$$ ZINC00500528 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0688 5.2431 0.6320 C 0 0 0 0 0 0 -0.0566 3.7804 0.2238 C 0 0 0 0 0 0 -1.2745 3.0705 0.1544 C 0 0 0 0 0 0 -1.2883 1.7131 -0.2193 C 0 0 0 0 0 0 -0.0836 1.0556 -0.5301 C 0 0 0 0 0 0 1.1357 1.7559 -0.4650 C 0 0 0 0 0 0 1.1585 3.1143 -0.0791 C 0 0 0 0 0 0 2.3993 3.8059 -0.0555 N 0 0 0 0 0 0 3.2254 3.6390 1.0235 C 0 0 0 0 0 0 2.9370 2.9274 1.9876 O 0 0 0 0 0 0 4.5312 4.4056 0.9737 C 0 0 0 0 0 0 4.7934 5.2124 -0.1621 C 0 0 0 0 0 0 5.9964 5.9400 -0.2737 C 0 0 0 0 0 0 6.9601 5.8603 0.7461 C 0 0 0 0 0 0 6.7132 5.0600 1.8734 C 0 0 0 0 0 0 5.5060 4.3458 2.0088 C 0 0 0 0 0 0 5.3519 3.5973 3.1494 O 0 0 0 0 0 0 4.7040 4.2973 4.2026 C 0 0 0 0 0 0 7.6486 4.9559 2.8552 O 0 0 0 0 0 0 3.7923 5.2794 -1.2296 C 0 0 0 0 0 0 2.6909 4.6131 -1.1464 N 0 0 0 0 0 0 0.2741 5.8687 -0.1922 H 0 0 0 0 0 0 -1.0696 5.5718 0.9124 H 0 0 0 0 0 0 0.5890 5.4046 1.4863 H 0 0 0 0 0 0 -2.2069 3.5635 0.3882 H 0 0 0 0 0 0 -2.2247 1.1762 -0.2685 H 0 0 0 0 0 0 -0.0934 0.0148 -0.8188 H 0 0 0 0 0 0 2.0577 1.2484 -0.7079 H 0 0 0 0 0 0 6.1918 6.5532 -1.1419 H 0 0 0 0 0 0 7.8900 6.4040 0.6630 H 0 0 0 0 0 0 5.3090 5.1355 4.5504 H 0 0 0 0 0 0 3.7298 4.6800 3.8956 H 0 0 0 0 0 0 4.5459 3.6236 5.0447 H 0 0 0 0 0 0 7.3678 4.2950 3.4744 H 0 0 0 0 0 0 3.9821 5.9003 -2.1057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M END > ZINC00500528 > 45.0719 > 0.000128982 > 1 > ZINC00500528-587 $$$$ ZINC00501554 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.2549 -2.4385 3.3969 C 0 0 0 0 0 0 0.6219 -3.3108 4.1584 N 0 0 0 0 0 0 0.9082 -3.1435 5.5023 C 0 0 0 0 0 0 1.7347 -4.1562 5.8958 C 0 0 0 0 0 0 1.9722 -4.9780 4.7611 C 0 0 0 0 0 0 1.3074 -4.4321 3.6990 C 0 0 0 0 0 0 1.2029 -4.8941 2.3476 C 0 0 0 0 0 0 1.5850 -4.3516 1.1644 C 0 0 0 0 0 0 1.2673 -5.0581 -0.0821 C 0 0 0 0 0 0 0.6840 -6.1401 -0.1429 O 0 0 0 0 0 0 1.6354 -4.4657 -1.2214 N 0 0 0 0 0 0 2.2626 -3.2926 -1.3525 C 0 0 0 0 0 0 2.5258 -2.8794 -2.4803 O 0 0 0 0 0 0 2.5911 -2.6284 -0.2156 N 0 0 0 0 0 0 2.3270 -3.0793 1.0435 C 0 0 0 0 0 0 2.7213 -2.4364 2.0217 O 0 0 0 0 0 0 3.1554 -1.3283 -0.3569 C 0 0 0 0 0 0 4.5506 -1.1533 -0.4996 C 0 0 0 0 0 0 5.0845 0.1432 -0.6367 C 0 0 0 0 0 0 4.2295 1.2634 -0.6310 C 0 0 0 0 0 0 2.8386 1.0884 -0.4877 C 0 0 0 0 0 0 2.3010 -0.2050 -0.3504 C 0 0 0 0 0 0 0.9628 -0.3725 -0.2118 F 0 0 0 0 0 0 -0.9987 -1.9914 4.0566 H 0 0 0 0 0 0 0.3282 -1.6410 2.9362 H 0 0 0 0 0 0 -0.7765 -3.0007 2.6228 H 0 0 0 0 0 0 0.4914 -2.3184 6.0623 H 0 0 0 0 0 0 2.1231 -4.2950 6.8944 H 0 0 0 0 0 0 2.5780 -5.8719 4.7252 H 0 0 0 0 0 0 0.6728 -5.8350 2.2974 H 0 0 0 0 0 0 1.4078 -4.9488 -2.0756 H 0 0 0 0 0 0 5.2115 -2.0077 -0.5032 H 0 0 0 0 0 0 6.1513 0.2781 -0.7453 H 0 0 0 0 0 0 4.6401 2.2574 -0.7356 H 0 0 0 0 0 0 2.1800 1.9440 -0.4819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 M END > ZINC00501554 > -23.6084 > 0.000128081 > 1 > ZINC00501554-588 $$$$ ZINC00502312 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.2633 1.9136 2.9189 C 0 0 0 0 0 0 -1.1741 1.5246 1.9792 C 0 0 0 0 0 0 -0.1844 0.6967 2.3035 N 0 0 0 0 0 0 -1.8057 2.6370 0.3244 H 0 0 0 0 0 0 0.5606 0.6397 1.1357 C 0 0 0 0 0 0 1.7388 -0.0702 0.8308 C 0 0 0 0 0 0 2.3240 0.0266 -0.4518 C 0 0 0 0 0 0 1.7384 0.8483 -1.4385 C 0 0 0 0 0 0 0.5593 1.5687 -1.1600 C 0 0 0 0 0 0 -0.0148 1.4567 0.1180 C 0 0 0 0 0 0 -1.1335 2.0025 0.7226 N 0 0 0 0 0 0 3.4747 -0.6550 -0.7532 O 0 0 0 0 0 0 3.4682 -2.0183 -0.6117 C 0 0 0 0 0 0 2.5185 -2.8182 -1.2886 C 0 0 0 0 0 0 2.5272 -4.2225 -1.1423 C 0 0 0 0 0 0 3.4880 -4.8459 -0.3212 C 0 0 0 0 0 0 4.4412 -4.0226 0.3475 C 0 0 0 0 0 0 4.4410 -2.6240 0.2077 C 0 0 0 0 0 0 5.2222 -4.9241 1.0523 N 0 0 0 0 0 0 6.0066 -4.7276 1.6517 H 0 0 0 0 0 0 4.7361 -6.1509 0.7925 C 0 0 0 0 0 0 3.6898 -6.1842 -0.0292 N 0 0 0 0 0 0 5.3475 -7.3679 1.3972 C 0 0 0 0 0 0 -2.2588 2.9920 3.0767 H 0 0 0 0 0 0 -3.2319 1.6138 2.5191 H 0 0 0 0 0 0 -2.1218 1.4235 3.8830 H 0 0 0 0 0 0 2.1854 -0.6943 1.5871 H 0 0 0 0 0 0 2.2041 0.9180 -2.4119 H 0 0 0 0 0 0 0.1126 2.1939 -1.9168 H 0 0 0 0 0 0 1.7782 -2.3472 -1.9195 H 0 0 0 0 0 0 1.8019 -4.8345 -1.6535 H 0 0 0 0 0 0 5.1678 -2.0108 0.7154 H 0 0 0 0 0 0 5.2931 -7.3173 2.4845 H 0 0 0 0 0 0 4.8154 -8.2607 1.0666 H 0 0 0 0 0 0 6.3907 -7.4566 1.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00502312 > -24.5263 > 6.0936e-05 > 1 > ZINC00502312-589 $$$$ ZINC00502312 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -2.6371 3.5053 1.4805 C 0 0 0 0 0 0 -1.5327 2.5320 1.2290 C 0 0 0 0 0 0 -0.8183 1.8600 2.1771 N 0 0 0 0 0 0 -0.9705 1.9645 3.1747 H 0 0 0 0 0 0 0.1341 1.0476 1.5601 C 0 0 0 0 0 0 1.0949 0.1848 2.0824 C 0 0 0 0 0 0 1.9285 -0.4873 1.1608 C 0 0 0 0 0 0 1.7800 -0.2817 -0.2315 C 0 0 0 0 0 0 0.7930 0.5850 -0.7526 C 0 0 0 0 0 0 -0.0141 1.2421 0.1718 C 0 0 0 0 0 0 2.9211 -1.2949 1.6620 O 0 0 0 0 0 0 3.1012 -2.5645 1.1678 C 0 0 0 0 0 0 2.0192 -3.4695 1.0524 C 0 0 0 0 0 0 2.2040 -4.7922 0.5905 C 0 0 0 0 0 0 3.5060 -5.1679 0.2724 C 0 0 0 0 0 0 4.5890 -4.2735 0.3923 C 0 0 0 0 0 0 4.4145 -2.9638 0.8336 C 0 0 0 0 0 0 5.7293 -4.9790 0.0056 N 0 0 0 0 0 0 6.6813 -4.6289 -0.0122 H 0 0 0 0 0 0 5.3856 -6.2524 -0.3427 C 0 0 0 0 0 0 6.3180 -7.3235 -0.8052 C 0 0 0 0 0 0 -2.2572 4.5276 1.4513 H 0 0 0 0 0 0 -3.4185 3.4063 0.7257 H 0 0 0 0 0 0 -3.0899 3.3354 2.4582 H 0 0 0 0 0 0 1.2327 0.0408 3.1452 H 0 0 0 0 0 0 2.4480 -0.7857 -0.9180 H 0 0 0 0 0 0 0.6984 0.7352 -1.8201 H 0 0 0 0 0 0 1.0258 -3.1505 1.3402 H 0 0 0 0 0 0 1.3658 -5.4726 0.5152 H 0 0 0 0 0 0 5.2384 -2.2731 0.9491 H 0 0 0 0 0 0 6.5952 -7.9721 0.0272 H 0 0 0 0 0 0 5.8504 -7.9353 -1.5780 H 0 0 0 0 0 0 7.2290 -6.8924 -1.2223 H 0 0 0 0 0 0 -1.0501 2.1605 0.0085 N 0 3 0 0 0 0 -1.4032 2.5235 -0.8705 H 0 0 0 0 0 0 4.0363 -6.3736 -0.1839 N 0 3 0 0 0 0 3.5229 -7.2292 -0.3667 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 34 2 0 0 0 3 4 1 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 25 1 0 0 0 7 8 1 0 0 0 7 11 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 34 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 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 36 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 20 1 0 0 0 20 21 1 0 0 0 20 36 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 M CHG 2 34 1 36 1 M END > ZINC00502312 > 89.3758 > 0.000274149 > 1 > ZINC00502312-590 $$$$ ZINC00502312 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -2.3915 1.9678 2.8688 C 0 0 0 0 0 0 -1.2887 1.6000 1.9319 C 0 0 0 0 0 0 -0.2882 0.7062 2.1759 N 0 0 0 0 0 0 -0.1885 0.1835 3.0386 H 0 0 0 0 0 0 0.5531 0.6300 1.0664 C 0 0 0 0 0 0 1.6958 -0.1249 0.8248 C 0 0 0 0 0 0 2.3112 0.0337 -0.4386 C 0 0 0 0 0 0 1.7911 0.9340 -1.3915 C 0 0 0 0 0 0 0.6326 1.7006 -1.1360 C 0 0 0 0 0 0 0.0332 1.5230 0.1071 C 0 0 0 0 0 0 3.4420 -0.6725 -0.7583 O 0 0 0 0 0 0 3.4343 -2.0328 -0.5810 C 0 0 0 0 0 0 2.4062 -2.8387 -1.1252 C 0 0 0 0 0 0 2.4095 -4.2356 -0.9259 C 0 0 0 0 0 0 3.4476 -4.8507 -0.1978 C 0 0 0 0 0 0 4.4849 -4.0251 0.3263 C 0 0 0 0 0 0 4.4852 -2.6304 0.1439 C 0 0 0 0 0 0 5.3316 -4.9204 0.9596 N 0 0 0 0 0 0 6.2006 -4.7342 1.4349 H 0 0 0 0 0 0 4.7990 -6.1456 0.7991 C 0 0 0 0 0 0 3.6547 -6.1793 0.1202 N 0 0 0 0 0 0 5.4656 -7.3586 1.3526 C 0 0 0 0 0 0 -2.1745 2.9195 3.3558 H 0 0 0 0 0 0 -3.3366 2.0610 2.3323 H 0 0 0 0 0 0 -2.5149 1.2072 3.6407 H 0 0 0 0 0 0 2.1120 -0.8167 1.5433 H 0 0 0 0 0 0 2.3022 1.0291 -2.3417 H 0 0 0 0 0 0 0.2523 2.3822 -1.8842 H 0 0 0 0 0 0 1.6121 -2.3904 -1.7050 H 0 0 0 0 0 0 1.6319 -4.8593 -1.3392 H 0 0 0 0 0 0 5.2852 -2.0245 0.5399 H 0 0 0 0 0 0 5.5662 -7.2760 2.4347 H 0 0 0 0 0 0 4.8761 -8.2487 1.1287 H 0 0 0 0 0 0 6.4542 -7.4819 0.9101 H 0 0 0 0 0 0 -1.0986 2.1017 0.6780 N 0 3 0 0 0 0 -1.7015 2.7912 0.2443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 35 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00502312 > 12.54 > 0.000128686 > 1 > ZINC00502312-591 $$$$ ZINC00505444 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.8747 7.2147 -0.9574 C 0 0 0 0 0 0 -3.2081 8.4038 -0.2849 C 0 0 0 0 0 0 -3.9666 9.5742 -0.0651 C 0 0 0 0 0 0 -3.3832 10.7003 0.5450 C 0 0 0 0 0 0 -2.0345 10.6648 0.9419 C 0 0 0 0 0 0 -1.2712 9.5016 0.7278 C 0 0 0 0 0 0 -1.8473 8.3645 0.1194 C 0 0 0 0 0 0 -1.0041 7.1897 -0.0898 C 0 0 0 0 0 0 0.1866 7.2270 -0.6984 N 0 0 0 0 0 0 0.6271 8.0441 -1.0955 H 0 0 0 0 0 0 0.7329 5.9910 -0.7358 N 0 0 0 0 0 0 -0.2038 5.2754 -0.1180 C 0 0 0 0 0 0 -1.3078 5.9555 0.3084 N 0 0 0 0 0 0 -0.0610 3.8174 0.0925 C 0 0 0 0 0 0 -1.0607 3.0781 0.7683 C 0 0 0 0 0 0 -0.9283 1.6900 0.9698 C 0 0 0 0 0 0 0.2123 1.0176 0.4955 C 0 0 0 0 0 0 1.2164 1.7348 -0.1780 C 0 0 0 0 0 0 1.0788 3.1224 -0.3765 C 0 0 0 0 0 0 2.3196 1.0768 -0.6350 O 0 0 0 0 0 0 -4.0299 6.4126 -0.2351 H 0 0 0 0 0 0 -4.8446 7.4829 -1.3765 H 0 0 0 0 0 0 -3.2565 6.8299 -1.7689 H 0 0 0 0 0 0 -5.0043 9.6147 -0.3640 H 0 0 0 0 0 0 -3.9729 11.5905 0.7110 H 0 0 0 0 0 0 -1.5878 11.5272 1.4155 H 0 0 0 0 0 0 -0.2398 9.4782 1.0484 H 0 0 0 0 0 0 -1.9413 3.5841 1.1380 H 0 0 0 0 0 0 -1.7013 1.1421 1.4883 H 0 0 0 0 0 0 0.3176 -0.0469 0.6482 H 0 0 0 0 0 0 1.8513 3.6713 -0.8942 H 0 0 0 0 0 0 2.9414 1.6385 -1.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00505444 > 12.8374 > 9.06208e-05 > 1 > ZINC00505444-592 $$$$ ZINC00505446 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.6616 4.1787 -1.0131 C 0 0 0 0 0 0 0.6900 4.3395 -0.3366 C 0 0 0 0 0 0 1.1887 5.6414 -0.1131 C 0 0 0 0 0 0 2.4409 5.8318 0.5005 C 0 0 0 0 0 0 3.2056 4.7200 0.8969 C 0 0 0 0 0 0 2.7155 3.4185 0.6790 C 0 0 0 0 0 0 1.4588 3.2158 0.0672 C 0 0 0 0 0 0 1.0059 1.8432 -0.1456 C 0 0 0 0 0 0 1.7355 0.9059 -0.7610 N 0 0 0 0 0 0 2.6535 1.0322 -1.1618 H 0 0 0 0 0 0 1.0589 -0.2635 -0.8002 N 0 0 0 0 0 0 -0.0684 0.0684 -0.1763 C 0 0 0 0 0 0 -0.1686 1.3597 0.2559 N 0 0 0 0 0 0 -1.1623 -0.9081 0.0364 C 0 0 0 0 0 0 -2.3420 -0.5402 0.7262 C 0 0 0 0 0 0 -3.3871 -1.4625 0.9327 C 0 0 0 0 0 0 -3.2671 -2.7782 0.4479 C 0 0 0 0 0 0 -2.1036 -3.1643 -0.2399 C 0 0 0 0 0 0 -1.0630 -2.2363 -0.4420 C 0 0 0 0 0 0 -4.2687 -3.6822 0.6393 O 0 0 0 0 0 0 -1.4029 3.8293 -0.2936 H 0 0 0 0 0 0 -1.0155 5.1213 -1.4309 H 0 0 0 0 0 0 -0.6057 3.4544 -1.8262 H 0 0 0 0 0 0 0.6111 6.5044 -0.4119 H 0 0 0 0 0 0 2.8129 6.8323 0.6691 H 0 0 0 0 0 0 4.1647 4.8658 1.3728 H 0 0 0 0 0 0 3.3032 2.5702 0.9988 H 0 0 0 0 0 0 -2.4454 0.4668 1.1037 H 0 0 0 0 0 0 -4.2725 -1.1464 1.4638 H 0 0 0 0 0 0 -2.0074 -4.1734 -0.6135 H 0 0 0 0 0 0 -0.1756 -2.5493 -0.9724 H 0 0 0 0 0 0 -5.0077 -3.3355 1.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00505446 > 16.7572 > 0.000167945 > 1 > ZINC00505446-593 $$$$ ZINC00505455 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.4144 11.8988 0.1514 C 0 0 0 0 0 0 -3.4963 10.6948 0.1076 C 0 0 0 0 0 0 -4.0366 9.3936 0.0955 C 0 0 0 0 0 0 -3.1826 8.2742 0.0579 C 0 0 0 0 0 0 -1.7795 8.4393 0.0334 C 0 0 0 0 0 0 -1.2449 9.7488 0.0480 C 0 0 0 0 0 0 -2.0983 10.8693 0.0857 C 0 0 0 0 0 0 -0.9017 7.2666 -0.0078 C 0 0 0 0 0 0 0.4353 7.3124 -0.0843 N 0 0 0 0 0 0 1.0037 8.1447 -0.1250 H 0 0 0 0 0 0 0.9515 6.0634 -0.1047 N 0 0 0 0 0 0 -0.1533 5.3262 -0.0366 C 0 0 0 0 0 0 -1.3351 6.0060 0.0252 N 0 0 0 0 0 0 -0.1061 3.8469 -0.0286 C 0 0 0 0 0 0 -1.2935 3.0807 0.0469 C 0 0 0 0 0 0 -1.2519 1.6725 0.0547 C 0 0 0 0 0 0 -0.0152 1.0064 -0.0132 C 0 0 0 0 0 0 1.1754 1.7500 -0.0887 C 0 0 0 0 0 0 1.1279 3.1577 -0.0962 C 0 0 0 0 0 0 2.3711 1.0980 -0.1543 O 0 0 0 0 0 0 -4.6327 12.1679 1.1851 H 0 0 0 0 0 0 -3.9557 12.7582 -0.3384 H 0 0 0 0 0 0 -5.3569 11.6879 -0.3549 H 0 0 0 0 0 0 -5.1069 9.2456 0.1155 H 0 0 0 0 0 0 -3.6091 7.2811 0.0482 H 0 0 0 0 0 0 -0.1787 9.9122 0.0330 H 0 0 0 0 0 0 -1.6750 11.8636 0.0988 H 0 0 0 0 0 0 -2.2499 3.5813 0.0996 H 0 0 0 0 0 0 -2.1686 1.1042 0.1128 H 0 0 0 0 0 0 0.0209 -0.0735 -0.0075 H 0 0 0 0 0 0 2.0437 3.7268 -0.1542 H 0 0 0 0 0 0 3.1156 1.6775 -0.2023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00505455 > 6.56872 > 0.000126846 > 1 > ZINC00505455-594 $$$$ ZINC00505456 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.2870 3.6563 -0.0566 C 0 0 0 0 0 0 8.7822 3.8296 -0.0537 C 0 0 0 0 0 0 7.9405 2.7014 0.0071 C 0 0 0 0 0 0 6.5414 2.8628 0.0067 C 0 0 0 0 0 0 5.9651 4.1515 -0.0558 C 0 0 0 0 0 0 6.8169 5.2790 -0.1189 C 0 0 0 0 0 0 8.2167 5.1186 -0.1186 C 0 0 0 0 0 0 4.5079 4.3063 -0.0535 C 0 0 0 0 0 0 3.8617 5.4794 -0.0597 N 0 0 0 0 0 0 4.2876 6.3944 -0.0647 H 0 0 0 0 0 0 2.5241 5.2835 -0.0550 N 0 0 0 0 0 0 2.4525 3.9524 -0.0457 C 0 0 0 0 0 0 3.6471 3.2883 -0.0437 N 0 0 0 0 0 0 1.1513 3.2258 -0.0375 C 0 0 0 0 0 0 1.1580 1.8083 -0.0305 C 0 0 0 0 0 0 -0.0344 1.0593 -0.0225 C 0 0 0 0 0 0 -1.2743 1.7187 -0.0214 C 0 0 0 0 0 0 -1.3127 3.1233 -0.0282 C 0 0 0 0 0 0 -0.1202 3.8737 -0.0362 C 0 0 0 0 0 0 -0.2454 5.2345 -0.0426 O 0 0 0 0 0 0 10.6515 3.5507 -1.0787 H 0 0 0 0 0 0 10.7803 4.5161 0.3976 H 0 0 0 0 0 0 10.5775 2.7679 0.5051 H 0 0 0 0 0 0 8.3612 1.7071 0.0538 H 0 0 0 0 0 0 5.9063 1.9894 0.0545 H 0 0 0 0 0 0 6.4122 6.2776 -0.1705 H 0 0 0 0 0 0 8.8548 5.9893 -0.1695 H 0 0 0 0 0 0 2.0992 1.2783 -0.0313 H 0 0 0 0 0 0 0.0053 -0.0206 -0.0174 H 0 0 0 0 0 0 -2.1938 1.1517 -0.0153 H 0 0 0 0 0 0 -2.2652 3.6333 -0.0274 H 0 0 0 0 0 0 0.6172 5.6427 -0.0484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC00505456 > 30.3032 > 9.49163e-05 > 1 > ZINC00505456-595 $$$$ ZINC00505457 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.4703 3.9743 0.0072 C 0 0 0 0 0 0 1.1764 3.1869 0.0154 C 0 0 0 0 0 0 1.2054 1.7783 0.0047 C 0 0 0 0 0 0 0.0019 1.0467 0.0092 C 0 0 0 0 0 0 -1.2450 1.7113 0.0230 C 0 0 0 0 0 0 -1.2656 3.1256 0.0315 C 0 0 0 0 0 0 -0.0623 3.8585 0.0269 C 0 0 0 0 0 0 -2.4903 0.9388 0.0299 C 0 0 0 0 0 0 -3.7196 1.4677 0.0968 N 0 0 0 0 0 0 -3.9472 2.4487 0.1526 H 0 0 0 0 0 0 -4.6554 0.4930 0.0841 N 0 0 0 0 0 0 -3.8949 -0.5950 0.0075 C 0 0 0 0 0 0 -2.5453 -0.3924 -0.0291 N 0 0 0 0 0 0 -4.4780 -1.9565 -0.0354 C 0 0 0 0 0 0 -3.6495 -3.1007 -0.1199 C 0 0 0 0 0 0 -4.1959 -4.3989 -0.1611 C 0 0 0 0 0 0 -5.5916 -4.5738 -0.1181 C 0 0 0 0 0 0 -6.4327 -3.4507 -0.0342 C 0 0 0 0 0 0 -5.8785 -2.1560 0.0066 C 0 0 0 0 0 0 -6.1360 -5.8226 -0.1571 O 0 0 0 0 0 0 2.7856 4.1690 -1.0181 H 0 0 0 0 0 0 2.3491 4.9302 0.5175 H 0 0 0 0 0 0 3.2645 3.4233 0.5120 H 0 0 0 0 0 0 2.1485 1.2508 -0.0077 H 0 0 0 0 0 0 0.0371 -0.0336 0.0016 H 0 0 0 0 0 0 -2.1993 3.6659 0.0391 H 0 0 0 0 0 0 -0.0942 4.9387 0.0312 H 0 0 0 0 0 0 -2.5765 -2.9792 -0.1536 H 0 0 0 0 0 0 -3.5329 -5.2487 -0.2257 H 0 0 0 0 0 0 -7.5047 -3.5805 -0.0009 H 0 0 0 0 0 0 -6.5390 -1.3037 0.0711 H 0 0 0 0 0 0 -5.4956 -6.5143 -0.2134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00505457 > 10.4907 > 0.000233439 > 1 > ZINC00505457-596 $$$$ ZINC00505705 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.6785 -2.5834 -0.6033 C 0 0 0 0 0 0 -4.3315 -3.2728 -0.5387 C 0 0 0 0 0 0 -4.2327 -4.6577 -0.7797 C 0 0 0 0 0 0 -2.9810 -5.3006 -0.7086 C 0 0 0 0 0 0 -1.8263 -4.5535 -0.3981 C 0 0 0 0 0 0 -1.9095 -3.1630 -0.1669 C 0 0 0 0 0 0 -3.1745 -2.5302 -0.2266 C 0 0 0 0 0 0 -0.6663 -2.3881 0.1719 C 0 0 0 0 0 0 0.2929 -2.9456 0.7043 O 0 0 0 0 0 0 -0.6810 -1.1095 -0.2384 N 0 0 0 0 0 0 0.2845 -0.0687 -0.0952 C 0 0 0 0 0 0 1.3334 -0.1504 0.8552 C 0 0 0 0 0 0 2.2593 0.8977 1.0007 C 0 0 0 0 0 0 2.1447 2.0521 0.2098 C 0 0 0 0 0 0 1.1040 2.1540 -0.7305 C 0 0 0 0 0 0 0.1719 1.1024 -0.9053 C 0 0 0 0 0 0 -0.9325 1.2722 -1.9199 C 0 0 0 0 0 0 -2.0567 0.8081 -1.7523 O 0 0 0 0 0 0 -0.6063 1.8926 -3.0475 N 0 0 0 0 0 0 -2.8764 -6.7913 -0.9541 C 0 0 0 0 0 0 -6.1341 -2.5560 0.3867 H 0 0 0 0 0 0 -5.5731 -1.5592 -0.9626 H 0 0 0 0 0 0 -6.3543 -3.1083 -1.2790 H 0 0 0 0 0 0 -5.1195 -5.2297 -1.0122 H 0 0 0 0 0 0 -0.8653 -5.0455 -0.3348 H 0 0 0 0 0 0 -3.2694 -1.4719 -0.0275 H 0 0 0 0 0 0 -1.5092 -0.8473 -0.7600 H 0 0 0 0 0 0 1.4448 -1.0090 1.5002 H 0 0 0 0 0 0 3.0513 0.8163 1.7310 H 0 0 0 0 0 0 2.8486 2.8628 0.3334 H 0 0 0 0 0 0 1.0190 3.0624 -1.3085 H 0 0 0 0 0 0 0.3410 2.1997 -3.1926 H 0 0 0 0 0 0 -1.3143 1.9926 -3.7565 H 0 0 0 0 0 0 -3.0087 -7.3354 -0.0187 H 0 0 0 0 0 0 -3.6391 -7.1249 -1.6582 H 0 0 0 0 0 0 -1.9010 -7.0501 -1.3672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00505705 > -5.33678 > 6.71639e-05 > 1 > ZINC00505705-597 $$$$ ZINC00513608 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.7806 0.2206 0.4711 C 0 0 0 0 0 0 -7.4493 0.9180 0.2590 C 0 0 0 0 0 0 -6.2887 0.1452 0.0491 C 0 0 0 0 0 0 -5.0425 0.7682 -0.1513 C 0 0 0 0 0 0 -4.9377 2.1787 -0.1344 C 0 0 0 0 0 0 -6.1047 2.9483 0.0616 C 0 0 0 0 0 0 -7.3571 2.3298 0.2621 C 0 0 0 0 0 0 -8.5868 3.1941 0.4740 C 0 0 0 0 0 0 -3.6191 2.8661 -0.3567 C 0 0 0 0 0 0 -3.5771 3.9981 -0.8376 O 0 0 0 0 0 0 -2.5539 2.1836 0.0937 N 0 0 0 0 0 0 -1.1615 2.4932 0.0550 C 0 0 0 0 0 0 -0.6397 3.4658 -0.8350 C 0 0 0 0 0 0 0.7390 3.7380 -0.8796 C 0 0 0 0 0 0 1.6223 3.0326 -0.0469 C 0 0 0 0 0 0 1.1228 2.0568 0.8341 C 0 0 0 0 0 0 -0.2641 1.7803 0.9074 C 0 0 0 0 0 0 -0.7424 0.7131 1.8613 C 0 0 0 0 0 0 -1.6974 -0.0154 1.6076 O 0 0 0 0 0 0 -0.1194 0.6469 3.0319 N 0 0 0 0 0 0 -9.4873 0.5034 -0.3092 H 0 0 0 0 0 0 -8.6710 -0.8638 0.4460 H 0 0 0 0 0 0 -9.2034 0.4915 1.4387 H 0 0 0 0 0 0 -6.3470 -0.9336 0.0359 H 0 0 0 0 0 0 -4.1738 0.1485 -0.3233 H 0 0 0 0 0 0 -6.0292 4.0271 0.0574 H 0 0 0 0 0 0 -9.3270 3.0010 -0.3024 H 0 0 0 0 0 0 -9.0369 2.9863 1.4448 H 0 0 0 0 0 0 -8.3378 4.2551 0.4410 H 0 0 0 0 0 0 -2.7802 1.3173 0.5681 H 0 0 0 0 0 0 -1.2801 4.0141 -1.5095 H 0 0 0 0 0 0 1.1169 4.4828 -1.5650 H 0 0 0 0 0 0 2.6834 3.2327 -0.0931 H 0 0 0 0 0 0 1.8235 1.5074 1.4452 H 0 0 0 0 0 0 0.6127 1.3031 3.2461 H 0 0 0 0 0 0 -0.4379 -0.0349 3.7011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00513608 > -6.1552 > 8.96894e-05 > 1 > ZINC00513608-598 $$$$ ZINC00514765 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.2794 5.5474 -0.7667 C 0 0 0 0 0 0 2.3101 4.0930 -0.3456 C 0 0 0 0 0 0 3.3857 3.5952 0.4119 C 0 0 0 0 0 0 3.4102 2.2418 0.7921 C 0 0 0 0 0 0 2.3625 1.3688 0.4263 C 0 0 0 0 0 0 1.2676 1.8646 -0.3383 C 0 0 0 0 0 0 1.2638 3.2283 -0.7207 C 0 0 0 0 0 0 0.1241 0.9839 -0.7754 C 0 0 0 0 0 0 0.3133 -0.1702 -1.1581 O 0 0 0 0 0 0 -1.0821 1.5601 -0.6453 N 0 0 0 0 0 0 -2.3885 1.0719 -0.9484 C 0 0 0 0 0 0 -2.5886 -0.0223 -1.8277 C 0 0 0 0 0 0 -3.8839 -0.4734 -2.1365 C 0 0 0 0 0 0 -5.0029 0.1703 -1.5846 C 0 0 0 0 0 0 -4.8230 1.2645 -0.7197 C 0 0 0 0 0 0 -3.5265 1.7231 -0.3821 C 0 0 0 0 0 0 -3.3944 2.9109 0.5393 C 0 0 0 0 0 0 -2.4981 3.7406 0.4178 O 0 0 0 0 0 0 -4.2620 2.9780 1.5420 N 0 0 0 0 0 0 2.4478 -0.0806 0.8833 C 0 0 0 0 0 0 2.6640 5.6529 -1.7813 H 0 0 0 0 0 0 1.2603 5.9346 -0.7425 H 0 0 0 0 0 0 2.8879 6.1617 -0.1025 H 0 0 0 0 0 0 4.1982 4.2457 0.7017 H 0 0 0 0 0 0 4.2455 1.8760 1.3715 H 0 0 0 0 0 0 0.4526 3.6200 -1.3186 H 0 0 0 0 0 0 -1.0606 2.4823 -0.2249 H 0 0 0 0 0 0 -1.7578 -0.5307 -2.2935 H 0 0 0 0 0 0 -4.0150 -1.3088 -2.8091 H 0 0 0 0 0 0 -5.9983 -0.1685 -1.8347 H 0 0 0 0 0 0 -5.6984 1.7620 -0.3290 H 0 0 0 0 0 0 -4.9431 2.2474 1.6634 H 0 0 0 0 0 0 -4.1783 3.7433 2.1912 H 0 0 0 0 0 0 2.6344 -0.7355 0.0315 H 0 0 0 0 0 0 3.2552 -0.2282 1.6005 H 0 0 0 0 0 0 1.5202 -0.3939 1.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00514765 > 1.86108 > 7.57054e-05 > 1 > ZINC00514765-599 $$$$ ZINC00517378 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.8681 2.3308 2.1615 C 0 0 0 0 0 0 -6.0367 1.4367 0.9700 C 0 0 0 0 0 0 -5.2371 1.3248 -0.1448 C 0 0 0 0 0 0 -5.8019 0.1125 -1.2620 S 0 0 0 0 0 0 -7.1468 -0.1983 -0.1705 C 0 0 0 0 0 0 -7.1291 0.5654 0.9263 N 0 0 0 0 0 0 -8.2035 -1.2119 -0.4376 C 0 0 0 0 0 0 -4.0571 2.1140 -0.3537 C 0 0 0 0 0 0 -4.1329 3.4630 -0.3593 C 0 0 0 0 0 0 -3.0721 4.3215 -0.5078 O 0 0 0 0 0 0 -1.8089 3.8038 -0.6648 C 0 0 0 0 0 0 -0.7281 4.6921 -0.8361 C 0 0 0 0 0 0 0.5815 4.2001 -0.9956 C 0 0 0 0 0 0 0.8171 2.8112 -0.9843 C 0 0 0 0 0 0 -0.2591 1.9184 -0.8136 C 0 0 0 0 0 0 -1.5739 2.4109 -0.6539 C 0 0 0 0 0 0 -2.7210 1.4876 -0.4749 C 0 0 0 0 0 0 -2.5639 0.2660 -0.4252 O 0 0 0 0 0 0 1.6149 5.0747 -1.1599 O 0 0 0 0 0 0 -6.2193 3.3401 1.9488 H 0 0 0 0 0 0 -6.4325 1.9614 3.0182 H 0 0 0 0 0 0 -4.8236 2.3956 2.4662 H 0 0 0 0 0 0 -8.2314 -1.9415 0.3716 H 0 0 0 0 0 0 -9.1763 -0.7256 -0.5075 H 0 0 0 0 0 0 -8.0020 -1.7329 -1.3734 H 0 0 0 0 0 0 -5.0608 4.0053 -0.2527 H 0 0 0 0 0 0 -0.9064 5.7574 -0.8443 H 0 0 0 0 0 0 1.8158 2.4178 -1.1052 H 0 0 0 0 0 0 -0.0752 0.8530 -0.8056 H 0 0 0 0 0 0 2.4568 4.6586 -1.2618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 M END > ZINC00517378 > 1.73667 > 0.000138847 > 1 > ZINC00517378-600 $$$$ ZINC00518559 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.9974 1.4314 4.0691 C 0 0 0 0 0 0 -5.2583 1.9572 4.4031 C 0 0 0 0 0 0 -6.3844 1.6202 3.6300 C 0 0 0 0 0 0 -6.2580 0.7604 2.5213 C 0 0 0 0 0 0 -4.9861 0.2346 2.1656 C 0 0 0 0 0 0 -3.8666 0.5756 2.9585 C 0 0 0 0 0 0 -4.7913 -0.6407 0.9950 C 0 0 0 0 0 0 -3.7273 -0.6973 0.0433 C 0 0 0 0 0 0 -4.0503 -1.7252 -0.7942 C 0 0 0 0 0 0 -5.2387 -2.2600 -0.4201 O 0 0 0 0 0 0 -5.7014 -1.5667 0.7061 N 0 0 0 0 0 0 -2.5344 0.1615 -0.0559 C 0 0 0 0 0 0 -2.6335 1.5633 0.0872 C 0 0 0 0 0 0 -1.4910 2.3807 -0.0046 C 0 0 0 0 0 0 -0.2287 1.8101 -0.2457 C 0 0 0 0 0 0 -0.1184 0.4075 -0.4234 C 0 0 0 0 0 0 -1.2656 -0.4018 -0.3173 C 0 0 0 0 0 0 1.0941 -0.1872 -0.6891 O 0 0 0 0 0 0 2.1079 0.7138 -1.1217 C 0 0 0 0 0 0 2.1196 1.9503 -0.2093 C 0 0 0 0 0 0 0.8738 2.6306 -0.3142 O 0 0 0 0 0 0 -7.3881 0.4582 1.8150 O 0 0 0 0 0 0 -3.1304 1.6844 4.6627 H 0 0 0 0 0 0 -5.3651 2.6151 5.2535 H 0 0 0 0 0 0 -7.3543 2.0189 3.8904 H 0 0 0 0 0 0 -2.8930 0.1780 2.7114 H 0 0 0 0 0 0 -3.5790 -2.1605 -1.6632 H 0 0 0 0 0 0 -3.5930 2.0254 0.2719 H 0 0 0 0 0 0 -1.5809 3.4500 0.1166 H 0 0 0 0 0 0 -1.1591 -1.4696 -0.4390 H 0 0 0 0 0 0 3.0713 0.2052 -1.0854 H 0 0 0 0 0 0 1.9316 0.9994 -2.1598 H 0 0 0 0 0 0 2.3001 1.6652 0.8282 H 0 0 0 0 0 0 2.9192 2.6311 -0.5014 H 0 0 0 0 0 0 -7.2487 -0.2891 1.2413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00518559 > 35.2981 > 0.000117379 > 1 > ZINC00518559-601 $$$$ ZINC00518672 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4539 5.6535 1.4939 C 0 0 0 0 0 0 1.4567 4.1218 1.4272 C 0 0 0 0 0 0 1.1906 3.5919 0.0100 C 0 0 0 0 0 0 1.2123 2.0731 -0.0496 C 0 0 0 0 0 0 -0.0054 1.3626 0.0093 C 0 0 0 0 0 0 -0.0178 -0.0488 -0.0501 C 0 0 0 0 0 0 1.1978 -0.7561 -0.1669 C 0 0 0 0 0 0 2.4140 -0.0480 -0.2221 C 0 0 0 0 0 0 2.4266 1.3584 -0.1619 C 0 0 0 0 0 0 3.6230 2.0119 -0.2061 O 0 0 0 0 0 0 1.2274 -2.1283 -0.2174 O 0 0 0 0 0 0 0.0422 -2.8211 -0.2359 C 0 0 0 0 0 0 -1.1938 -2.2768 -0.1695 C 0 0 0 0 0 0 -1.2937 -0.8064 0.0038 C 0 0 0 0 0 0 -2.3641 -0.2285 0.2017 O 0 0 0 0 0 0 -2.3763 -3.1608 -0.1576 C 0 0 0 0 0 0 -2.3702 -4.4389 0.4754 C 0 0 0 0 0 0 -3.6157 -4.9288 0.2006 C 0 0 0 0 0 0 -4.3166 -4.0498 -0.5594 O 0 0 0 0 0 0 -3.5110 -2.9307 -0.7978 N 0 0 0 0 0 0 0.4927 6.0609 1.1786 H 0 0 0 0 0 0 1.6402 5.9981 2.5116 H 0 0 0 0 0 0 2.2259 6.0810 0.8533 H 0 0 0 0 0 0 0.6995 3.7303 2.1082 H 0 0 0 0 0 0 2.4145 3.7479 1.7912 H 0 0 0 0 0 0 1.9199 3.9929 -0.6947 H 0 0 0 0 0 0 0.2198 3.9471 -0.3389 H 0 0 0 0 0 0 -0.9390 1.9011 0.0991 H 0 0 0 0 0 0 3.3451 -0.5890 -0.3069 H 0 0 0 0 0 0 3.5336 2.9458 -0.0987 H 0 0 0 0 0 0 0.2163 -3.8824 -0.3296 H 0 0 0 0 0 0 -1.5913 -4.9157 1.0493 H 0 0 0 0 0 0 -4.1286 -5.8460 0.4522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC00518672 > 11.2086 > 5.48735e-05 > 1 > ZINC00518672-602 $$$$ ZINC00518869 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -1.3595 3.4550 0.0858 C 0 0 0 0 0 0 -1.3973 2.0473 0.0995 C 0 0 0 0 0 0 -0.1985 1.3087 0.1105 C 0 0 0 0 0 0 1.0421 1.9790 0.1076 C 0 0 0 0 0 0 1.0846 3.3883 0.0938 C 0 0 0 0 0 0 -0.1171 4.1197 0.0828 C 0 0 0 0 0 0 -0.0059 5.5712 0.0722 C 0 0 0 0 0 0 1.1828 6.2104 0.0924 C 0 0 0 0 0 0 2.4432 5.3951 0.0707 C 0 0 0 0 0 0 3.5623 5.9034 0.0394 O 0 0 0 0 0 0 2.3030 4.0285 0.0872 O 0 0 0 0 0 0 1.2102 7.6892 0.0248 C 0 0 0 0 0 0 0.3719 8.3745 -0.8986 C 0 0 0 0 0 0 0.3649 9.7867 -0.9611 C 0 0 0 0 0 0 1.2048 10.4852 -0.0806 C 0 0 0 0 0 0 2.0155 9.8283 0.8211 C 0 0 0 0 0 0 2.0431 8.4273 0.9042 C 0 0 0 0 0 0 2.7151 10.7359 1.5480 O 0 0 0 0 0 0 2.3263 11.9963 1.0656 C 0 0 0 0 0 0 1.3712 11.8254 0.0496 O 0 0 0 0 0 0 -0.2533 -0.0540 0.1236 O 0 0 0 0 0 0 -2.2829 4.0154 0.0787 H 0 0 0 0 0 0 -2.3473 1.5319 0.1021 H 0 0 0 0 0 0 1.9692 1.4253 0.1151 H 0 0 0 0 0 0 -0.9274 6.1341 0.0591 H 0 0 0 0 0 0 -0.2632 7.8197 -1.5738 H 0 0 0 0 0 0 -0.2631 10.3155 -1.6625 H 0 0 0 0 0 0 2.6872 7.9376 1.6200 H 0 0 0 0 0 0 3.1966 12.5179 0.6653 H 0 0 0 0 0 0 1.8964 12.5828 1.8784 H 0 0 0 0 0 0 0.5915 -0.4776 0.1314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00518869 > 30.8435 > 0.000103479 > 1 > ZINC00518869-603 $$$$ ZINC00519211 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.8837 2.0282 1.0138 C 0 0 0 0 0 0 3.5909 2.4171 0.3213 C 0 0 0 0 0 0 2.3936 1.7436 0.6429 C 0 0 0 0 0 0 1.1810 2.0935 0.0069 C 0 0 0 0 0 0 1.1677 3.1229 -0.9580 C 0 0 0 0 0 0 2.3633 3.7953 -1.2783 C 0 0 0 0 0 0 3.5706 3.4472 -0.6438 C 0 0 0 0 0 0 4.7137 4.1141 -0.9727 O 0 0 0 0 0 0 0.0116 3.4867 -1.6019 O 0 0 0 0 0 0 -1.1625 2.8522 -1.2782 C 0 0 0 0 0 0 -1.3143 1.8769 -0.3515 C 0 0 0 0 0 0 -0.0875 1.3962 0.3385 C 0 0 0 0 0 0 -0.1002 0.4682 1.1516 O 0 0 0 0 0 0 -2.6525 1.2602 -0.1574 C 0 0 0 0 0 0 -3.1101 0.8696 1.1202 C 0 0 0 0 0 0 -4.3996 0.3287 1.2515 C 0 0 0 0 0 0 -5.2011 0.2128 0.1051 C 0 0 0 0 0 0 -4.6784 0.6458 -1.1234 C 0 0 0 0 0 0 -3.4429 1.1658 -1.2537 N 0 0 0 0 0 0 5.6187 1.6883 0.2837 H 0 0 0 0 0 0 5.2951 2.8793 1.5572 H 0 0 0 0 0 0 4.7238 1.2204 1.7286 H 0 0 0 0 0 0 2.3999 0.9534 1.3809 H 0 0 0 0 0 0 2.3528 4.5827 -2.0176 H 0 0 0 0 0 0 5.4696 3.8035 -0.5008 H 0 0 0 0 0 0 -1.9852 3.2361 -1.8637 H 0 0 0 0 0 0 -2.4810 0.9710 1.9930 H 0 0 0 0 0 0 -4.7679 0.0116 2.2162 H 0 0 0 0 0 0 -6.1985 -0.1970 0.1634 H 0 0 0 0 0 0 -5.2689 0.5779 -2.0251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00519211 > -15.9866 > 0.000105341 > 1 > ZINC00519211-604 $$$$ ZINC00519932 3D Structure written by MMmdl. 37 41 0 0 1 0 999 V2000 3.9675 1.0527 -6.1088 C 0 0 0 0 0 0 2.6314 0.7361 -5.7980 C 0 0 0 0 0 0 2.2007 0.7325 -4.4571 C 0 0 0 0 0 0 3.1022 1.0548 -3.4162 C 0 0 0 0 0 0 4.4446 1.3627 -3.7361 C 0 0 0 0 0 0 4.8737 1.3656 -5.0777 C 0 0 0 0 0 0 2.6968 1.0128 -2.0524 N 0 0 0 0 0 0 1.5939 1.6461 -1.5750 C 0 0 0 0 0 0 0.8644 2.3301 -2.2911 O 0 0 0 0 0 0 1.2270 1.5396 -0.0840 C 0 0 1 0 0 0 1.2304 2.5581 0.3059 H 0 0 0 0 0 0 -0.1756 0.8989 0.1190 C 0 0 2 0 0 0 -0.9458 1.1221 -0.6216 H 0 0 0 0 0 0 -0.5787 1.1151 1.5627 C 0 0 0 0 0 0 0.1991 0.3311 2.3121 C 0 0 0 0 0 0 1.1266 -0.4098 1.3721 C 0 0 2 0 0 0 1.5229 -1.3544 1.7491 H 0 0 0 0 0 0 2.1417 0.6225 0.8059 C 0 0 1 0 0 0 2.5782 1.2026 1.6198 H 0 0 0 0 0 0 3.3070 -0.0534 0.0779 C 0 0 0 0 0 0 4.0344 -0.8347 0.6810 O 0 0 0 0 0 0 3.5310 0.2276 -1.2098 N 0 0 0 0 0 0 0.1876 -0.5655 0.1985 C 0 0 0 0 0 0 0.3746 -1.4976 -0.9705 C 0 0 0 0 0 0 -0.7751 -1.7060 0.0074 C 0 0 0 0 0 0 4.2960 1.0576 -7.1385 H 0 0 0 0 0 0 1.9340 0.4971 -6.5879 H 0 0 0 0 0 0 1.1727 0.4864 -4.2312 H 0 0 0 0 0 0 5.1498 1.6139 -2.9568 H 0 0 0 0 0 0 5.8984 1.6115 -5.3170 H 0 0 0 0 0 0 -1.3400 1.8069 1.8934 H 0 0 0 0 0 0 0.2126 0.2428 3.3889 H 0 0 0 0 0 0 4.2668 -0.2165 -1.7358 H 0 0 0 0 0 0 0.1271 -1.1238 -1.9622 H 0 0 0 0 0 0 1.2017 -2.2036 -0.9288 H 0 0 0 0 0 0 -0.7048 -2.5458 0.6959 H 0 0 0 0 0 0 -1.7791 -1.4659 -0.3367 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 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 22 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 18 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 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 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 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 23 25 1 0 0 0 23 24 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 25 37 1 0 0 0 M END > ZINC00519932 > 10_S_8_18_12_11 > 12_S_23_10_14_13 > 16_R_23_18_15_17 > 18_R_20_10_16_19 > 77.0833 > 0.000101281 > 1 > 10_S_8_18_12_11 > 12_S_23_10_14_13 > 16_R_23_18_15_17 > 18_R_20_10_16_19 > 10_S_8_18_12_11 > 12_S_23_10_14_13 > 16_R_23_18_15_17 > 18_R_20_10_16_19 > ZINC00519932-605 $$$$ ZINC00520224 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.9553 5.3418 4.0176 C 0 0 0 0 0 0 3.7920 5.5939 2.7462 C 0 0 0 0 0 0 3.0305 6.4489 1.7082 C 0 0 0 0 0 0 2.0547 5.6528 0.8603 C 0 0 0 0 0 0 2.1030 4.2413 0.8319 C 0 0 0 0 0 0 1.1763 3.5279 0.0267 C 0 0 0 0 0 0 0.2452 4.1274 -0.7514 N 0 0 0 0 0 0 0.2446 5.4835 -0.6944 C 0 0 0 0 0 0 1.0933 6.3167 0.0704 C 0 0 0 0 0 0 0.6570 7.6420 -0.2452 C 0 0 0 0 0 0 -0.3365 7.6767 -1.0941 N 0 0 0 0 0 0 -0.5849 6.3653 -1.3657 N 0 0 0 0 0 0 -1.3161 6.0912 -2.0035 H 0 0 0 0 0 0 1.1730 8.8009 0.2481 O 0 0 0 0 0 0 1.1414 2.0553 -0.0326 C 0 0 0 0 0 0 0.8190 1.2905 1.1102 C 0 0 0 0 0 0 0.7925 -0.1172 1.0531 C 0 0 0 0 0 0 1.0848 -0.7769 -0.1556 C 0 0 0 0 0 0 1.3982 -0.0268 -1.3047 C 0 0 0 0 0 0 1.4231 1.3806 -1.2404 C 0 0 0 0 0 0 3.1412 3.5169 1.6771 C 0 0 0 0 0 0 4.1875 4.3672 2.1370 O 0 0 0 0 0 0 5.1127 6.2772 3.1338 C 0 0 0 0 0 0 3.4730 4.6698 4.7023 H 0 0 0 0 0 0 2.7627 6.2730 4.5511 H 0 0 0 0 0 0 1.9851 4.9011 3.7882 H 0 0 0 0 0 0 2.5134 7.2760 2.1963 H 0 0 0 0 0 0 3.7375 6.9016 1.0121 H 0 0 0 0 0 0 0.6824 9.4994 -0.1579 H 0 0 0 0 0 0 0.5856 1.7942 2.0368 H 0 0 0 0 0 0 0.5447 -0.6898 1.9352 H 0 0 0 0 0 0 1.0636 -1.8563 -0.2028 H 0 0 0 0 0 0 1.6172 -0.5286 -2.2362 H 0 0 0 0 0 0 1.6582 1.9580 -2.1229 H 0 0 0 0 0 0 2.6524 3.0420 2.5277 H 0 0 0 0 0 0 3.5973 2.7176 1.0922 H 0 0 0 0 0 0 5.7513 6.4261 2.2625 H 0 0 0 0 0 0 4.9386 7.2527 3.5885 H 0 0 0 0 0 0 5.6739 5.6725 3.8467 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 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 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 5 21 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 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 1 0 0 0 14 29 1 0 0 0 15 20 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 17 31 1 0 0 0 18 19 2 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 21 22 1 0 0 0 21 35 1 0 0 0 21 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 > ZINC00520224 > -17.5245 > 6.86976e-05 > 1 > ZINC00520224-606 $$$$ ZINC00522218 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.4082 2.9375 6.8690 C 0 0 0 0 0 0 -1.3522 2.6806 5.3996 C 0 0 0 0 0 0 -0.2289 2.3471 4.7582 N 0 0 0 0 0 0 -0.6322 2.1875 3.4366 C 0 0 0 0 0 0 -1.9585 2.4341 3.3365 C 0 0 0 0 0 0 -2.4411 2.7613 4.5972 N 0 0 0 0 0 0 -3.8070 3.1054 4.9658 C 0 0 0 0 0 0 -4.5089 1.9576 5.6726 C 0 0 0 0 0 0 -4.6205 0.6966 5.0471 C 0 0 0 0 0 0 -5.2693 -0.3659 5.7050 C 0 0 0 0 0 0 -5.8126 -0.1727 6.9895 C 0 0 0 0 0 0 -5.7073 1.0839 7.6158 C 0 0 0 0 0 0 -5.0580 2.1473 6.9589 C 0 0 0 0 0 0 -2.6568 2.3580 2.1895 N 0 0 0 0 0 0 -3.6477 2.5456 2.1716 H 0 0 0 0 0 0 -2.0402 2.0149 1.0343 C 0 0 0 0 0 0 -2.7108 1.9499 0.0067 O 0 0 0 0 0 0 -0.6852 1.7533 1.0646 N 0 0 0 0 0 0 0.1012 1.8103 2.1912 C 0 0 0 0 0 0 1.3125 1.5747 2.2004 O 0 0 0 0 0 0 -0.0617 1.3867 -0.2215 C 0 0 0 0 0 0 -2.0566 2.2071 7.3529 H 0 0 0 0 0 0 -0.4117 2.8530 7.3033 H 0 0 0 0 0 0 -1.7867 3.9399 7.0661 H 0 0 0 0 0 0 -3.7856 3.9946 5.5963 H 0 0 0 0 0 0 -4.3683 3.3731 4.0707 H 0 0 0 0 0 0 -4.2033 0.5360 4.0633 H 0 0 0 0 0 0 -5.3490 -1.3306 5.2247 H 0 0 0 0 0 0 -6.3100 -0.9887 7.4940 H 0 0 0 0 0 0 -6.1256 1.2314 8.6011 H 0 0 0 0 0 0 -4.9846 3.1065 7.4508 H 0 0 0 0 0 0 -0.5271 0.4859 -0.6243 H 0 0 0 0 0 0 1.0100 1.1909 -0.1667 H 0 0 0 0 0 0 -0.1993 2.1866 -0.9507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00522218 > 24.4176 > 7.53521e-05 > 1 > ZINC00522218-607 $$$$ ZINC00525835 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 8.2526 -2.2443 -0.0884 C 0 0 0 0 0 0 8.0081 -0.7328 -0.0785 C 0 0 0 0 0 0 6.6133 -0.4858 -0.0637 O 0 0 0 0 0 0 6.1740 0.7888 -0.0529 C 0 0 0 0 0 0 6.9009 1.7814 -0.0547 O 0 0 0 0 0 0 4.7138 0.8801 -0.0382 C 0 0 0 0 0 0 3.8938 1.9784 -0.0245 C 0 0 0 0 0 0 2.5395 1.4897 -0.0139 C 0 0 0 0 0 0 1.2568 2.0908 0.0017 C 0 0 0 0 0 0 1.0861 3.5401 0.0111 C 0 0 0 0 0 0 -0.1384 4.0930 0.0259 C 0 0 0 0 0 0 -1.3641 3.2614 0.0334 C 0 0 0 0 0 0 -2.4874 3.7576 0.0469 O 0 0 0 0 0 0 -1.1717 1.9018 0.0243 O 0 0 0 0 0 0 0.0765 1.3131 0.0091 C 0 0 0 0 0 0 0.1641 -0.0930 0.0007 C 0 0 0 0 0 0 1.4219 -0.7225 -0.0148 C 0 0 0 0 0 0 2.5872 0.0637 -0.0219 C 0 0 0 0 0 0 3.9277 -0.2621 -0.0367 N 0 0 0 0 0 0 4.3423 -1.1840 -0.0456 H 0 0 0 0 0 0 7.8243 -2.7169 0.7958 H 0 0 0 0 0 0 7.8071 -2.7082 -0.9687 H 0 0 0 0 0 0 9.3204 -2.4632 -0.0998 H 0 0 0 0 0 0 8.4563 -0.2729 -0.9606 H 0 0 0 0 0 0 8.4734 -0.2817 0.7992 H 0 0 0 0 0 0 4.2073 3.0121 -0.0220 H 0 0 0 0 0 0 1.9703 4.1595 0.0058 H 0 0 0 0 0 0 -0.2613 5.1656 0.0328 H 0 0 0 0 0 0 -0.7376 -0.6876 0.0063 H 0 0 0 0 0 0 1.4884 -1.8001 -0.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00525835 > 1.73291 > 0.000176959 > 1 > ZINC00525835-608 $$$$ ZINC00530132 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 5.6753 7.1472 0.2286 C 0 0 0 0 0 0 5.3914 8.4234 -0.2953 C 0 0 0 0 0 0 4.1198 8.6909 -0.8361 C 0 0 0 0 0 0 3.1462 7.6768 -0.8468 C 0 0 0 0 0 0 3.4046 6.3753 -0.3234 C 0 0 0 0 0 0 4.6916 6.1362 0.2141 C 0 0 0 0 0 0 2.2069 5.5986 -0.4901 C 0 0 0 0 0 0 1.2706 6.4003 -1.0915 C 0 0 0 0 0 0 1.8418 7.6462 -1.3015 N 0 0 0 0 0 0 1.3459 8.4192 -1.7186 H 0 0 0 0 0 0 2.0880 4.1889 -0.0644 C 0 0 0 0 0 0 1.0570 3.4544 0.4384 C 0 0 0 0 0 0 1.2875 2.0223 0.6716 C 0 0 0 0 0 0 2.3510 1.4386 0.4607 O 0 0 0 0 0 0 0.2542 1.3086 1.1191 N 0 0 0 0 0 0 -0.9593 1.7624 1.4384 C 0 0 0 0 0 0 -1.8131 0.9545 1.7973 O 0 0 0 0 0 0 -1.1818 3.1018 1.3545 N 0 0 0 0 0 0 -0.2786 3.9756 0.8125 C 0 0 0 0 0 0 -0.6034 5.1557 0.6635 O 0 0 0 0 0 0 -2.4986 3.5949 1.7155 C 0 0 0 0 0 0 -2.6634 4.7131 2.7315 C 0 0 0 0 0 0 -3.0980 3.3121 3.0837 C 0 0 0 0 0 0 6.6522 6.9424 0.6444 H 0 0 0 0 0 0 6.1488 9.1949 -0.2811 H 0 0 0 0 0 0 3.8973 9.6673 -1.2381 H 0 0 0 0 0 0 4.9201 5.1627 0.6200 H 0 0 0 0 0 0 0.2502 6.1962 -1.3868 H 0 0 0 0 0 0 3.0057 3.6530 -0.2641 H 0 0 0 0 0 0 0.4046 0.3190 1.2311 H 0 0 0 0 0 0 -3.2121 3.6088 0.8932 H 0 0 0 0 0 0 -1.7732 5.0983 3.2256 H 0 0 0 0 0 0 -3.4400 5.4508 2.5392 H 0 0 0 0 0 0 -4.1666 3.1109 3.1282 H 0 0 0 0 0 0 -2.4967 2.7757 3.8155 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00530132 > 17.3373 > 0.000119708 > 1 > ZINC00530132-609 $$$$ ZINC00531299 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -6.2045 8.3525 -0.1528 C 0 0 0 0 0 0 -4.7863 8.4579 0.1242 N 0 0 0 0 0 0 -4.1083 9.5494 0.5325 C 0 0 0 0 0 0 -2.7997 9.4163 0.7283 N 0 0 0 0 0 0 -2.6029 8.0868 0.4018 C 0 0 0 0 0 0 -3.8270 7.4585 0.0236 C 0 0 0 0 0 0 -3.8737 6.1038 -0.3475 C 0 0 0 0 0 0 -2.6795 5.3542 -0.3455 C 0 0 0 0 0 0 -1.4485 5.9442 0.0326 C 0 0 0 0 0 0 -1.4273 7.3111 0.3977 C 0 0 0 0 0 0 -0.1967 5.1598 0.0294 C 0 0 0 0 0 0 0.0180 3.9946 0.8118 C 0 0 0 0 0 0 -0.9435 3.4797 1.7163 C 0 0 0 0 0 0 -0.6686 2.3133 2.4570 C 0 0 0 0 0 0 0.5645 1.6514 2.3014 C 0 0 0 0 0 0 1.5347 2.1595 1.4141 C 0 0 0 0 0 0 1.2666 3.3385 0.6742 C 0 0 0 0 0 0 2.2071 3.9076 -0.2174 C 0 0 0 0 0 0 3.4418 3.3504 -0.3630 O 0 0 0 0 0 0 1.9408 5.0264 -0.9228 N 0 0 0 0 0 0 3.6640 2.8275 0.3860 H 0 0 0 0 0 0 0.7594 5.6412 -0.8008 N 0 0 0 0 0 0 -6.3541 8.0620 -1.1932 H 0 0 0 0 0 0 -6.6503 7.5981 0.4963 H 0 0 0 0 0 0 -6.6992 9.3085 0.0227 H 0 0 0 0 0 0 -4.6012 10.4973 0.6981 H 0 0 0 0 0 0 -4.8091 5.6531 -0.6410 H 0 0 0 0 0 0 -2.6972 4.3153 -0.6477 H 0 0 0 0 0 0 -0.4907 7.7775 0.6629 H 0 0 0 0 0 0 -1.8893 3.9839 1.8506 H 0 0 0 0 0 0 -1.4057 1.9228 3.1455 H 0 0 0 0 0 0 0.7635 0.7511 2.8668 H 0 0 0 0 0 0 2.4640 1.6252 1.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00531299 > 42.0648 > 7.65023e-05 > 1 > ZINC00531299-610 $$$$ ZINC00531299 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -6.2045 8.3525 -0.1528 C 0 0 0 0 0 0 -4.7863 8.4579 0.1242 N 0 0 0 0 0 0 -4.1083 9.5494 0.5325 C 0 0 0 0 0 0 -2.7997 9.4163 0.7283 N 0 0 0 0 0 0 -2.6029 8.0868 0.4018 C 0 0 0 0 0 0 -3.8270 7.4585 0.0236 C 0 0 0 0 0 0 -3.8737 6.1038 -0.3475 C 0 0 0 0 0 0 -2.6795 5.3542 -0.3455 C 0 0 0 0 0 0 -1.4485 5.9442 0.0326 C 0 0 0 0 0 0 -1.4273 7.3111 0.3977 C 0 0 0 0 0 0 -0.1967 5.1598 0.0294 C 0 0 0 0 0 0 0.0180 3.9946 0.8118 C 0 0 0 0 0 0 -0.9435 3.4797 1.7163 C 0 0 0 0 0 0 -0.6686 2.3133 2.4570 C 0 0 0 0 0 0 0.5645 1.6514 2.3014 C 0 0 0 0 0 0 1.5347 2.1595 1.4141 C 0 0 0 0 0 0 1.2666 3.3385 0.6742 C 0 0 0 0 0 0 2.2071 3.9076 -0.2174 C 0 0 0 0 0 0 3.4418 3.3504 -0.3630 O 0 0 0 0 0 0 1.9408 5.0264 -0.9228 N 0 0 0 0 0 0 3.6640 2.8275 0.3860 H 0 0 0 0 0 0 0.7594 5.6412 -0.8008 N 0 0 0 0 0 0 -6.3541 8.0620 -1.1932 H 0 0 0 0 0 0 -6.6503 7.5981 0.4963 H 0 0 0 0 0 0 -6.6992 9.3085 0.0227 H 0 0 0 0 0 0 -4.6012 10.4973 0.6981 H 0 0 0 0 0 0 -4.8091 5.6531 -0.6410 H 0 0 0 0 0 0 -2.6972 4.3153 -0.6477 H 0 0 0 0 0 0 -0.4907 7.7775 0.6629 H 0 0 0 0 0 0 -1.8893 3.9839 1.8506 H 0 0 0 0 0 0 -1.4057 1.9228 3.1455 H 0 0 0 0 0 0 0.7635 0.7511 2.8668 H 0 0 0 0 0 0 2.4640 1.6252 1.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00531299 > 42.0648 > 7.65023e-05 > 1 > ZINC00531299-611 $$$$ ZINC00542135 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8825 5.3272 1.9401 C 0 0 0 0 0 0 -4.6673 6.4834 1.0840 N 0 0 0 0 0 0 -3.4350 6.6551 0.4507 C 0 0 0 0 0 0 -2.9221 7.6267 -0.3791 C 0 0 0 0 0 0 -1.6205 7.2615 -0.7033 N 0 0 0 0 0 0 -1.4139 6.0997 -0.0846 C 0 0 0 0 0 0 -2.4828 5.6944 0.6535 O 0 0 0 0 0 0 -0.1902 5.3006 -0.0605 C 0 0 0 0 0 0 1.0284 5.9995 0.0823 C 0 0 0 0 0 0 2.2520 5.3105 0.1537 C 0 0 0 0 0 0 2.2681 3.9075 0.0817 C 0 0 0 0 0 0 1.0641 3.1916 -0.0734 C 0 0 0 0 0 0 -0.1787 3.8793 -0.1518 C 0 0 0 0 0 0 -1.3597 3.1168 -0.3378 C 0 0 0 0 0 0 -1.3072 1.7123 -0.4214 C 0 0 0 0 0 0 -0.0738 1.0447 -0.3268 C 0 0 0 0 0 0 1.1098 1.7843 -0.1560 C 0 0 0 0 0 0 -3.5308 8.8191 -0.8660 C 0 0 0 0 0 0 -4.0307 9.7880 -1.2585 N 0 0 0 0 0 0 -4.1667 5.3165 2.7636 H 0 0 0 0 0 0 -5.8872 5.3463 2.3638 H 0 0 0 0 0 0 -4.7692 4.4005 1.3755 H 0 0 0 0 0 0 -5.4251 7.1498 0.9985 H 0 0 0 0 0 0 1.0204 7.0788 0.1441 H 0 0 0 0 0 0 3.1767 5.8580 0.2665 H 0 0 0 0 0 0 3.2114 3.3835 0.1390 H 0 0 0 0 0 0 -2.3275 3.5846 -0.4296 H 0 0 0 0 0 0 -2.2171 1.1465 -0.5614 H 0 0 0 0 0 0 -0.0343 -0.0332 -0.3916 H 0 0 0 0 0 0 2.0548 1.2644 -0.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 M END > ZINC00542135 > 42.7467 > 5.62967e-05 > 1 > ZINC00542135-612 $$$$ ZINC00543767 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.6732 -1.0148 1.6699 C 0 0 0 0 0 0 -3.2395 -1.4489 1.4428 C 0 0 0 0 0 0 -2.8544 -2.7813 1.6820 C 0 0 0 0 0 0 -1.5161 -3.1711 1.4919 C 0 0 0 0 0 0 -0.5404 -2.2521 1.0556 C 0 0 0 0 0 0 -0.9400 -0.9165 0.7955 C 0 0 0 0 0 0 -2.2820 -0.5140 1.0025 C 0 0 0 0 0 0 0.0909 -0.0304 0.3407 C 0 0 0 0 0 0 -0.0532 1.3552 -0.0212 C 0 0 0 0 0 0 1.2996 1.6679 -0.3749 C 0 0 0 0 0 0 1.7907 2.9024 -0.8618 C 0 0 0 0 0 0 3.1575 3.0502 -1.1708 C 0 0 0 0 0 0 4.0461 1.9689 -1.0081 C 0 0 0 0 0 0 3.5745 0.7266 -0.5418 C 0 0 0 0 0 0 2.2066 0.5735 -0.2324 C 0 0 0 0 0 0 1.4251 -0.4762 0.2063 N 0 0 0 0 0 0 1.6978 -1.8115 0.5083 C 0 0 0 0 0 0 0.7324 -2.6660 0.9074 N 0 0 0 0 0 0 3.1022 -2.3627 0.3843 C 0 0 0 0 0 0 -1.2095 2.1658 -0.1312 N 0 0 0 0 0 0 -1.3688 3.3961 0.3740 C 0 0 0 0 0 0 -0.5082 4.0252 0.9830 O 0 0 0 0 0 0 -4.7419 -0.3956 2.5647 H 0 0 0 0 0 0 -5.0379 -0.4357 0.8211 H 0 0 0 0 0 0 -5.3329 -1.8735 1.7989 H 0 0 0 0 0 0 -3.5759 -3.5096 2.0231 H 0 0 0 0 0 0 -1.2276 -4.1928 1.6904 H 0 0 0 0 0 0 -2.6128 0.4969 0.8608 H 0 0 0 0 0 0 1.1260 3.7431 -0.9896 H 0 0 0 0 0 0 3.5244 4.0005 -1.5306 H 0 0 0 0 0 0 5.0926 2.0934 -1.2458 H 0 0 0 0 0 0 4.2703 -0.0894 -0.4336 H 0 0 0 0 0 0 3.4559 -2.2728 -0.6424 H 0 0 0 0 0 0 3.7797 -1.8255 1.0475 H 0 0 0 0 0 0 3.1319 -3.4177 0.6583 H 0 0 0 0 0 0 -2.0242 1.7304 -0.5312 H 0 0 0 0 0 0 -2.3869 3.7662 0.1775 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 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 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 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 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 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 M END > ZINC00543767 > 22.1924 > 0.000134311 > 1 > ZINC00543767-613 $$$$ ZINC00544279 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4941 2.8230 -4.1643 C 0 0 0 0 0 0 -1.2012 3.1589 -3.7269 C 0 0 0 0 0 0 -0.7998 2.8457 -2.4150 C 0 0 0 0 0 0 -1.6794 2.1878 -1.5240 C 0 0 0 0 0 0 -2.9901 1.8669 -1.9679 C 0 0 0 0 0 0 -3.3850 2.1810 -3.2856 C 0 0 0 0 0 0 -3.9924 1.1745 -1.0584 C 0 0 0 0 0 0 -3.6475 1.3128 0.4270 C 0 0 0 0 0 0 -2.1826 0.9513 0.6790 C 0 0 0 0 0 0 -1.2182 1.8688 -0.0960 C 0 0 1 0 0 0 -1.2026 2.8297 0.4232 H 0 0 0 0 0 0 0.1158 1.2821 -0.0550 N 0 0 0 0 0 0 1.2700 1.9144 0.1912 C 0 0 0 0 0 0 1.3442 3.1162 0.4510 O 0 0 0 0 0 0 2.5009 1.0444 0.1167 C 0 0 0 0 0 0 3.7848 1.6069 0.2866 C 0 0 0 0 0 0 4.8983 0.7483 0.2086 C 0 0 0 0 0 0 4.6525 -0.6175 -0.0335 C 0 0 0 0 0 0 5.6928 -1.4883 -0.1175 O 0 0 0 0 0 0 3.4003 -1.1020 -0.1873 N 0 0 0 0 0 0 6.5292 -1.0711 -0.0063 H 0 0 0 0 0 0 2.3409 -0.2866 -0.1138 N 0 0 0 0 0 0 -2.8042 3.0621 -5.1711 H 0 0 0 0 0 0 -0.5170 3.6605 -4.3957 H 0 0 0 0 0 0 0.1921 3.1278 -2.0957 H 0 0 0 0 0 0 -4.3783 1.9304 -3.6288 H 0 0 0 0 0 0 -4.0217 0.1197 -1.3347 H 0 0 0 0 0 0 -4.9910 1.5731 -1.2426 H 0 0 0 0 0 0 -4.3071 0.6833 1.0248 H 0 0 0 0 0 0 -3.8225 2.3409 0.7473 H 0 0 0 0 0 0 -2.0348 -0.0843 0.3686 H 0 0 0 0 0 0 -1.9576 0.9872 1.7457 H 0 0 0 0 0 0 0.2165 0.3020 -0.2823 H 0 0 0 0 0 0 3.9043 2.6646 0.4707 H 0 0 0 0 0 0 5.8982 1.1342 0.3319 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00544279 > 10_R_12_4_9_11 > 9.5525 > 0.000106589 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC00544279-614 $$$$ ZINC00544279 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4941 2.8230 -4.1643 C 0 0 0 0 0 0 -1.2012 3.1589 -3.7269 C 0 0 0 0 0 0 -0.7998 2.8457 -2.4150 C 0 0 0 0 0 0 -1.6794 2.1878 -1.5240 C 0 0 0 0 0 0 -2.9901 1.8669 -1.9679 C 0 0 0 0 0 0 -3.3850 2.1810 -3.2856 C 0 0 0 0 0 0 -3.9924 1.1745 -1.0584 C 0 0 0 0 0 0 -3.6475 1.3128 0.4270 C 0 0 0 0 0 0 -2.1826 0.9513 0.6790 C 0 0 0 0 0 0 -1.2182 1.8688 -0.0960 C 0 0 1 0 0 0 -1.2026 2.8297 0.4232 H 0 0 0 0 0 0 0.1158 1.2821 -0.0550 N 0 0 0 0 0 0 1.2700 1.9144 0.1912 C 0 0 0 0 0 0 1.3442 3.1162 0.4510 O 0 0 0 0 0 0 2.5009 1.0444 0.1167 C 0 0 0 0 0 0 3.7848 1.6069 0.2866 C 0 0 0 0 0 0 4.8983 0.7483 0.2086 C 0 0 0 0 0 0 4.6525 -0.6175 -0.0335 C 0 0 0 0 0 0 5.6928 -1.4883 -0.1175 O 0 0 0 0 0 0 3.4003 -1.1020 -0.1873 N 0 0 0 0 0 0 6.5292 -1.0711 -0.0063 H 0 0 0 0 0 0 2.3409 -0.2866 -0.1138 N 0 0 0 0 0 0 -2.8042 3.0621 -5.1711 H 0 0 0 0 0 0 -0.5170 3.6605 -4.3957 H 0 0 0 0 0 0 0.1921 3.1278 -2.0957 H 0 0 0 0 0 0 -4.3783 1.9304 -3.6288 H 0 0 0 0 0 0 -4.0217 0.1197 -1.3347 H 0 0 0 0 0 0 -4.9910 1.5731 -1.2426 H 0 0 0 0 0 0 -4.3071 0.6833 1.0248 H 0 0 0 0 0 0 -3.8225 2.3409 0.7473 H 0 0 0 0 0 0 -2.0348 -0.0843 0.3686 H 0 0 0 0 0 0 -1.9576 0.9872 1.7457 H 0 0 0 0 0 0 0.2165 0.3020 -0.2823 H 0 0 0 0 0 0 3.9043 2.6646 0.4707 H 0 0 0 0 0 0 5.8982 1.1342 0.3319 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00544279 > 10_R_12_4_9_11 > 9.5525 > 0.000106589 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC00544279-615 $$$$ ZINC00544280 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3936 2.8290 -4.2004 C 0 0 0 0 0 0 1.0955 3.1365 -3.7576 C 0 0 0 0 0 0 0.7121 2.8305 -2.4387 C 0 0 0 0 0 0 1.6152 2.2080 -1.5459 C 0 0 0 0 0 0 2.9307 1.9159 -1.9954 C 0 0 0 0 0 0 3.3075 2.2226 -3.3201 C 0 0 0 0 0 0 3.9575 1.2624 -1.0845 C 0 0 0 0 0 0 3.6199 1.4115 0.4015 C 0 0 0 0 0 0 2.1669 1.0149 0.6695 C 0 0 0 0 0 0 1.1730 1.8961 -0.1103 C 0 0 2 0 0 0 1.1358 2.8632 0.3963 H 0 0 0 0 0 0 -0.1446 1.2751 -0.0514 N 0 0 0 0 0 0 -1.3134 1.8800 0.1952 C 0 0 0 0 0 0 -1.4174 3.0828 0.4397 O 0 0 0 0 0 0 -2.5214 0.9769 0.1417 C 0 0 0 0 0 0 -3.8184 1.5076 0.3138 C 0 0 0 0 0 0 -4.9093 0.6190 0.2557 C 0 0 0 0 0 0 -4.6292 -0.7430 0.0298 C 0 0 0 0 0 0 -5.6467 -1.6419 -0.0347 O 0 0 0 0 0 0 -3.3659 -1.1963 -0.1271 N 0 0 0 0 0 0 -6.4930 -1.2455 0.0773 H 0 0 0 0 0 0 -2.3278 -0.3524 -0.0725 N 0 0 0 0 0 0 2.6899 3.0626 -5.2127 H 0 0 0 0 0 0 0.3934 3.6110 -4.4278 H 0 0 0 0 0 0 -0.2846 3.0906 -2.1157 H 0 0 0 0 0 0 4.3047 1.9937 -3.6676 H 0 0 0 0 0 0 4.0128 0.2051 -1.3470 H 0 0 0 0 0 0 4.9439 1.6847 -1.2815 H 0 0 0 0 0 0 4.3003 0.8077 1.0026 H 0 0 0 0 0 0 3.7699 2.4480 0.7068 H 0 0 0 0 0 0 1.9488 1.0592 1.7372 H 0 0 0 0 0 0 2.0443 -0.0283 0.3739 H 0 0 0 0 0 0 -0.2210 0.2897 -0.2649 H 0 0 0 0 0 0 -3.9645 2.5642 0.4848 H 0 0 0 0 0 0 -5.9182 0.9801 0.3815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00544280 > 10_S_12_4_9_11 > 9.5525 > 7.50176e-05 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC00544280-616 $$$$ ZINC00544280 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3936 2.8290 -4.2004 C 0 0 0 0 0 0 1.0955 3.1365 -3.7576 C 0 0 0 0 0 0 0.7121 2.8305 -2.4387 C 0 0 0 0 0 0 1.6152 2.2080 -1.5459 C 0 0 0 0 0 0 2.9307 1.9159 -1.9954 C 0 0 0 0 0 0 3.3075 2.2226 -3.3201 C 0 0 0 0 0 0 3.9575 1.2624 -1.0845 C 0 0 0 0 0 0 3.6199 1.4115 0.4015 C 0 0 0 0 0 0 2.1669 1.0149 0.6695 C 0 0 0 0 0 0 1.1730 1.8961 -0.1103 C 0 0 2 0 0 0 1.1358 2.8632 0.3963 H 0 0 0 0 0 0 -0.1446 1.2751 -0.0514 N 0 0 0 0 0 0 -1.3134 1.8800 0.1952 C 0 0 0 0 0 0 -1.4174 3.0828 0.4397 O 0 0 0 0 0 0 -2.5214 0.9769 0.1417 C 0 0 0 0 0 0 -3.8184 1.5076 0.3138 C 0 0 0 0 0 0 -4.9093 0.6190 0.2557 C 0 0 0 0 0 0 -4.6292 -0.7430 0.0298 C 0 0 0 0 0 0 -5.6467 -1.6419 -0.0347 O 0 0 0 0 0 0 -3.3659 -1.1963 -0.1271 N 0 0 0 0 0 0 -6.4930 -1.2455 0.0773 H 0 0 0 0 0 0 -2.3278 -0.3524 -0.0725 N 0 0 0 0 0 0 2.6899 3.0626 -5.2127 H 0 0 0 0 0 0 0.3934 3.6110 -4.4278 H 0 0 0 0 0 0 -0.2846 3.0906 -2.1157 H 0 0 0 0 0 0 4.3047 1.9937 -3.6676 H 0 0 0 0 0 0 4.0128 0.2051 -1.3470 H 0 0 0 0 0 0 4.9439 1.6847 -1.2815 H 0 0 0 0 0 0 4.3003 0.8077 1.0026 H 0 0 0 0 0 0 3.7699 2.4480 0.7068 H 0 0 0 0 0 0 1.9488 1.0592 1.7372 H 0 0 0 0 0 0 2.0443 -0.0283 0.3739 H 0 0 0 0 0 0 -0.2210 0.2897 -0.2649 H 0 0 0 0 0 0 -3.9645 2.5642 0.4848 H 0 0 0 0 0 0 -5.9182 0.9801 0.3815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 M END > ZINC00544280 > 10_S_12_4_9_11 > 9.5525 > 7.50176e-05 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC00544280-617 $$$$ ZINC00546109 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.6268 10.9707 0.0822 C 0 0 0 0 0 0 -0.8441 9.6692 0.0596 C 0 0 0 0 0 0 -1.5469 8.4402 0.0776 C 0 0 0 0 0 0 -0.8040 7.2491 0.0558 C 0 0 0 0 0 0 0.5695 7.2555 0.0180 C 0 0 0 0 0 0 1.2983 8.4563 -0.0007 C 0 0 0 0 0 0 0.5780 9.6742 0.0206 C 0 0 0 0 0 0 1.2507 10.8348 0.0036 N 0 0 0 0 0 0 1.0541 6.0175 0.0033 N 0 0 0 0 0 0 -0.1085 5.2781 0.0344 N 0 0 0 0 0 0 -1.2776 6.0081 0.0675 N 0 0 0 0 0 0 -0.1038 3.8546 0.0326 C 0 0 0 0 0 0 -1.3181 3.1309 0.0651 C 0 0 0 0 0 0 -1.3089 1.7234 0.0632 C 0 0 0 0 0 0 -0.0882 1.0236 0.0289 C 0 0 0 0 0 0 1.1393 1.7299 -0.0039 C 0 0 0 0 0 0 1.1156 3.1388 -0.0016 C 0 0 0 0 0 0 2.3783 1.1283 -0.0385 O 0 0 0 0 0 0 2.4364 -0.2905 -0.0419 C 0 0 0 0 0 0 -1.4055 11.5600 -0.8079 H 0 0 0 0 0 0 -2.7015 10.7903 0.1086 H 0 0 0 0 0 0 -1.3613 11.5559 0.9629 H 0 0 0 0 0 0 -2.6255 8.4071 0.1071 H 0 0 0 0 0 0 2.3770 8.4333 -0.0306 H 0 0 0 0 0 0 2.2601 10.8655 -0.0117 H 0 0 0 0 0 0 0.7723 11.7228 0.0306 H 0 0 0 0 0 0 -2.2640 3.6524 0.0916 H 0 0 0 0 0 0 -2.2420 1.1796 0.0881 H 0 0 0 0 0 0 -0.1209 -0.0552 0.0286 H 0 0 0 0 0 0 2.0550 3.6711 -0.0267 H 0 0 0 0 0 0 3.4789 -0.6074 -0.0708 H 0 0 0 0 0 0 1.9897 -0.7101 0.8605 H 0 0 0 0 0 0 1.9409 -0.7078 -0.9195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00546109 > 11.6496 > 6.96191e-05 > 1 > ZINC00546109-618 $$$$ ZINC00547657 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -8.5632 6.2046 0.0455 C 0 0 0 0 0 0 -7.2619 5.4285 0.0495 C 0 0 0 0 0 0 -7.0018 4.4757 -0.9570 C 0 0 0 0 0 0 -5.7888 3.7582 -0.9538 C 0 0 0 0 0 0 -4.8269 3.9834 0.0559 C 0 0 0 0 0 0 -5.0946 4.9366 1.0628 C 0 0 0 0 0 0 -6.3051 5.6578 1.0598 C 0 0 0 0 0 0 -3.5945 3.2167 0.0720 C 0 0 0 0 0 0 -3.5992 1.7130 0.2914 C 0 0 0 0 0 0 -4.6644 1.1185 0.4532 O 0 0 0 0 0 0 -2.3947 1.1192 0.2868 N 0 0 0 0 0 0 -1.1365 1.7381 0.0931 C 0 0 0 0 0 0 0.0837 1.0266 0.0963 C 0 0 0 0 0 0 1.2947 1.7216 -0.1049 C 0 0 0 0 0 0 1.2897 3.1180 -0.3082 C 0 0 0 0 0 0 0.0708 3.8279 -0.3111 C 0 0 0 0 0 0 -1.1406 3.1339 -0.1099 C 0 0 0 0 0 0 -2.4366 3.8358 -0.1046 N 0 3 0 0 0 0 -2.3832 5.0770 -0.2709 O 0 5 0 0 0 0 -2.4402 -0.2731 0.4853 O 0 0 0 0 0 0 -9.3162 5.6836 0.6375 H 0 0 0 0 0 0 -8.4242 7.2007 0.4674 H 0 0 0 0 0 0 -8.9456 6.3227 -0.9690 H 0 0 0 0 0 0 -7.7276 4.2903 -1.7355 H 0 0 0 0 0 0 -5.5980 3.0268 -1.7243 H 0 0 0 0 0 0 -4.3533 5.1305 1.8236 H 0 0 0 0 0 0 -6.4869 6.3919 1.8314 H 0 0 0 0 0 0 0.0954 -0.0428 0.2514 H 0 0 0 0 0 0 2.2309 1.1815 -0.1033 H 0 0 0 0 0 0 2.2192 3.6477 -0.4621 H 0 0 0 0 0 0 0.0467 4.8981 -0.4649 H 0 0 0 0 0 0 -3.3780 -0.4124 0.5765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC00547657 > -37.2909 > 6.50428e-05 > 1 > ZINC00547657-619 $$$$ ZINC00556361 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -8.3312 7.8644 -0.7850 C 0 0 0 0 0 0 -7.2973 8.1871 0.1322 O 0 0 0 0 0 0 -6.1311 7.4481 0.0878 C 0 0 0 0 0 0 -5.8875 6.4046 -0.8390 C 0 0 0 0 0 0 -4.6647 5.7055 -0.8247 C 0 0 0 0 0 0 -3.6603 6.0404 0.1103 C 0 0 0 0 0 0 -3.9017 7.0755 1.0395 C 0 0 0 0 0 0 -5.1259 7.7709 1.0257 C 0 0 0 0 0 0 -5.3498 8.7541 1.9073 N 0 0 0 0 0 0 -2.3860 5.2871 0.1397 C 0 0 0 0 0 0 -2.4134 3.9407 0.0482 C 0 0 0 0 0 0 -1.2036 3.1314 0.0178 C 0 0 0 0 0 0 -1.2350 1.7242 -0.0529 C 0 0 0 0 0 0 -0.0274 0.9990 -0.0756 C 0 0 0 0 0 0 1.2046 1.6813 -0.0275 C 0 0 0 0 0 0 1.2291 3.0886 0.0432 C 0 0 0 0 0 0 0.0236 3.8180 0.0662 C 0 0 0 0 0 0 0.0648 5.1918 0.1318 O 0 0 0 0 0 0 -1.0566 5.9846 0.1566 C 0 0 0 0 0 0 -0.9508 7.2095 0.1903 O 0 0 0 0 0 0 -8.6770 6.8385 -0.6513 H 0 0 0 0 0 0 -9.1822 8.5234 -0.6134 H 0 0 0 0 0 0 -8.0072 8.0068 -1.8168 H 0 0 0 0 0 0 -6.6231 6.1226 -1.5754 H 0 0 0 0 0 0 -4.5000 4.9183 -1.5460 H 0 0 0 0 0 0 -3.1453 7.3318 1.7672 H 0 0 0 0 0 0 -6.1724 9.3096 1.7130 H 0 0 0 0 0 0 -4.5593 9.2732 2.2576 H 0 0 0 0 0 0 -3.3563 3.4162 0.0068 H 0 0 0 0 0 0 -2.1782 1.1984 -0.0882 H 0 0 0 0 0 0 -0.0456 -0.0803 -0.1291 H 0 0 0 0 0 0 2.1316 1.1263 -0.0446 H 0 0 0 0 0 0 2.1738 3.6116 0.0796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00556361 > 19.001 > 0.000154862 > 1 > ZINC00556361-620 $$$$ ZINC00563150 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 3.3331 10.2009 -1.9719 C 0 0 0 0 0 0 4.4800 10.4499 -1.1948 C 0 0 0 0 0 0 5.2218 9.3753 -0.6703 C 0 0 0 0 0 0 4.8144 8.0508 -0.9245 C 0 0 0 0 0 0 3.6521 7.7789 -1.7108 C 0 0 0 0 0 0 2.9249 8.8769 -2.2262 C 0 0 0 0 0 0 3.5208 6.3450 -1.7739 C 0 0 0 0 0 0 4.6053 5.8109 -1.0266 C 0 0 0 0 0 0 5.3797 6.8435 -0.5188 N 0 0 0 0 0 0 6.2029 6.7219 0.0507 H 0 0 0 0 0 0 4.8328 4.4794 -0.8500 N 0 0 0 0 0 0 3.8741 3.7670 -1.4526 C 0 0 0 0 0 0 2.8377 4.1979 -2.1967 N 0 0 0 0 0 0 2.6431 5.5186 -2.3604 N 0 0 0 0 0 0 4.0632 2.0034 -1.3228 S 0 0 0 0 0 0 2.3213 1.4862 -1.1776 C 0 0 1 0 0 0 1.7905 1.8682 -2.0497 H 0 0 0 0 0 0 2.1982 -0.0515 -1.1737 C 0 0 0 0 0 0 0.7409 -0.5190 -1.0047 C 0 0 0 0 0 0 0.1149 0.0649 0.2745 C 0 0 0 0 0 0 0.2039 1.6025 0.3205 C 0 0 0 0 0 0 1.6311 2.0818 0.0625 C 0 0 0 0 0 0 2.1712 2.8936 0.8126 O 0 0 0 0 0 0 2.7637 11.0265 -2.3742 H 0 0 0 0 0 0 4.7904 11.4667 -1.0010 H 0 0 0 0 0 0 6.1012 9.5722 -0.0744 H 0 0 0 0 0 0 2.0434 8.6911 -2.8228 H 0 0 0 0 0 0 2.8115 -0.4654 -0.3715 H 0 0 0 0 0 0 2.6033 -0.4519 -2.1036 H 0 0 0 0 0 0 0.7019 -1.6089 -0.9739 H 0 0 0 0 0 0 0.1546 -0.2158 -1.8737 H 0 0 0 0 0 0 0.6168 -0.3515 1.1497 H 0 0 0 0 0 0 -0.9285 -0.2433 0.3489 H 0 0 0 0 0 0 -0.4437 2.0428 -0.4376 H 0 0 0 0 0 0 -0.1326 1.9773 1.2873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC00563150 > 16_S_15_22_18_17 > 7.6143 > 9.10466e-05 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC00563150-621 $$$$ ZINC00563151 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.8759 -2.2873 6.5289 C 0 0 0 0 0 0 5.9040 -1.3332 6.6475 C 0 0 0 0 0 0 6.0129 -0.2949 5.7040 C 0 0 0 0 0 0 5.0915 -0.2124 4.6415 C 0 0 0 0 0 0 4.0407 -1.1718 4.5055 C 0 0 0 0 0 0 3.9540 -2.2053 5.4669 C 0 0 0 0 0 0 3.2904 -0.8009 3.3321 C 0 0 0 0 0 0 3.9164 0.3626 2.8085 C 0 0 0 0 0 0 4.9999 0.7106 3.6015 N 0 0 0 0 0 0 5.6018 1.5036 3.4414 H 0 0 0 0 0 0 3.4992 1.0208 1.6911 N 0 0 0 0 0 0 2.4081 0.4295 1.1916 C 0 0 0 0 0 0 1.7781 -0.6835 1.6132 N 0 0 0 0 0 0 2.2180 -1.3171 2.7151 N 0 0 0 0 0 0 1.7694 1.1749 -0.2915 S 0 0 0 0 0 0 -0.0224 0.9627 -0.0320 C 0 0 2 0 0 0 -0.2105 -0.1011 0.1126 H 0 0 0 0 0 0 -0.8204 1.4300 -1.2667 C 0 0 0 0 0 0 -2.3410 1.3066 -1.0588 C 0 0 0 0 0 0 -2.7958 2.0833 0.1898 C 0 0 0 0 0 0 -2.0344 1.6509 1.4578 C 0 0 0 0 0 0 -0.5238 1.6817 1.2332 C 0 0 0 0 0 0 0.2226 2.2507 2.0285 O 0 0 0 0 0 0 4.7926 -3.0844 7.2537 H 0 0 0 0 0 0 6.6095 -1.3985 7.4634 H 0 0 0 0 0 0 6.8039 0.4348 5.8000 H 0 0 0 0 0 0 3.1663 -2.9398 5.3807 H 0 0 0 0 0 0 -0.5645 2.4656 -1.4970 H 0 0 0 0 0 0 -0.5232 0.8429 -2.1363 H 0 0 0 0 0 0 -2.8674 1.6770 -1.9396 H 0 0 0 0 0 0 -2.6139 0.2547 -0.9584 H 0 0 0 0 0 0 -2.6490 3.1527 0.0283 H 0 0 0 0 0 0 -3.8668 1.9444 0.3413 H 0 0 0 0 0 0 -2.2870 2.2997 2.2966 H 0 0 0 0 0 0 -2.3144 0.6363 1.7408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC00563151 > 16_R_15_22_18_17 > 7.6143 > 0.000106527 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC00563151-622 $$$$ ZINC00570094 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.4341 -0.2873 -0.0223 C 0 0 0 0 0 0 2.3761 1.1316 -0.0144 O 0 0 0 0 0 0 1.1367 1.7332 -0.0004 C 0 0 0 0 0 0 -0.0913 1.0270 0.0067 C 0 0 0 0 0 0 -1.3123 1.7269 0.0210 C 0 0 0 0 0 0 -1.3214 3.1344 0.0285 C 0 0 0 0 0 0 -0.1067 3.8580 0.0217 C 0 0 0 0 0 0 1.1131 3.1420 0.0072 C 0 0 0 0 0 0 -0.1112 5.2814 0.0292 N 0 0 0 0 0 0 1.0521 6.0209 0.0228 N 0 0 0 0 0 0 0.5691 7.2579 0.0336 C 0 0 0 0 0 0 1.3035 8.4548 0.0334 C 0 0 0 0 0 0 0.5852 9.6718 0.0462 C 0 0 0 0 0 0 -0.8321 9.6709 0.0587 C 0 0 0 0 0 0 -1.5459 8.4488 0.0585 C 0 0 0 0 0 0 -0.8060 7.2535 0.0457 C 0 0 0 0 0 0 -1.2806 6.0115 0.0434 N 0 0 0 0 0 0 -1.4958 10.8356 0.0707 N 0 0 0 0 0 0 3.4769 -0.6042 -0.0331 H 0 0 0 0 0 0 1.9706 -0.7103 0.8699 H 0 0 0 0 0 0 1.9551 -0.7010 -0.9107 H 0 0 0 0 0 0 -0.1241 -0.0518 0.0013 H 0 0 0 0 0 0 -2.2458 1.1831 0.0263 H 0 0 0 0 0 0 -2.2676 3.6558 0.0395 H 0 0 0 0 0 0 2.0530 3.6742 0.0018 H 0 0 0 0 0 0 2.3829 8.4422 0.0238 H 0 0 0 0 0 0 1.1331 10.6026 0.0462 H 0 0 0 0 0 0 -2.6249 8.4189 0.0679 H 0 0 0 0 0 0 -1.0152 11.7239 0.0711 H 0 0 0 0 0 0 -2.5054 10.8727 0.0798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00570094 > 16.8841 > 0.000206696 > 1 > ZINC00570094-623 $$$$ ZINC00570205 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4818 1.5613 -0.0580 C 0 0 0 0 0 0 0.0133 1.1118 -0.0362 C 0 0 0 0 0 0 -0.7309 1.5386 -1.3102 C 0 0 0 0 0 0 -0.7007 1.6008 1.2167 C 0 0 0 0 0 0 -0.8549 2.9814 1.4643 C 0 0 0 0 0 0 -1.5164 3.4277 2.6251 C 0 0 0 0 0 0 -2.0359 2.5017 3.5597 C 0 0 0 0 0 0 -1.8782 1.1192 3.3057 C 0 0 0 0 0 0 -1.2166 0.6726 2.1448 C 0 0 0 0 0 0 -2.7048 2.9526 4.7334 N 0 0 0 0 0 0 -3.2235 2.0787 5.6653 N 0 0 0 0 0 0 -3.7341 2.9248 6.5526 C 0 0 0 0 0 0 -4.4049 2.6019 7.7433 C 0 0 0 0 0 0 -4.8716 3.6650 8.5490 C 0 0 0 0 0 0 -4.6629 5.0109 8.1565 C 0 0 0 0 0 0 -3.9834 5.3063 6.9507 C 0 0 0 0 0 0 -3.5300 4.2296 6.1689 C 0 0 0 0 0 0 -2.8763 4.2918 5.0128 N 0 0 0 0 0 0 -5.1130 6.0058 8.9342 N 0 0 0 0 0 0 2.0087 1.2124 0.8308 H 0 0 0 0 0 0 2.0029 1.1597 -0.9274 H 0 0 0 0 0 0 1.5722 2.6471 -0.0916 H 0 0 0 0 0 0 0.0123 0.0209 -0.0147 H 0 0 0 0 0 0 -0.2476 1.1366 -2.2010 H 0 0 0 0 0 0 -1.7586 1.1738 -1.3011 H 0 0 0 0 0 0 -0.7655 2.6232 -1.4145 H 0 0 0 0 0 0 -0.4662 3.7066 0.7644 H 0 0 0 0 0 0 -1.6227 4.4893 2.7937 H 0 0 0 0 0 0 -2.2652 0.3903 4.0027 H 0 0 0 0 0 0 -1.1090 -0.3887 1.9738 H 0 0 0 0 0 0 -4.5576 1.5729 8.0313 H 0 0 0 0 0 0 -5.3898 3.4361 9.4686 H 0 0 0 0 0 0 -3.8107 6.3217 6.6277 H 0 0 0 0 0 0 -4.9818 6.9761 8.6854 H 0 0 0 0 0 0 -5.6013 5.8276 9.8001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00570205 > 15.2053 > 0.000199004 > 1 > ZINC00570205-624 $$$$ ZINC00570492 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.4282 5.8405 0.0404 C 0 0 0 0 0 0 -2.6092 5.0527 0.0414 O 0 0 0 0 0 0 -2.4761 3.6786 0.0336 C 0 0 0 0 0 0 -1.2319 2.9982 0.0249 C 0 0 0 0 0 0 -1.1852 1.5889 0.0173 C 0 0 0 0 0 0 -2.3796 0.8444 0.0183 C 0 0 0 0 0 0 -3.6200 1.5066 0.0269 C 0 0 0 0 0 0 -3.6661 2.9171 0.0345 C 0 0 0 0 0 0 -4.9137 3.5867 0.0431 N 0 0 0 0 0 0 -5.5472 4.0012 -1.0818 C 0 0 0 0 0 0 -5.2469 3.7975 -2.2591 O 0 0 0 0 0 0 -6.7514 4.7413 -0.6289 C 0 0 0 0 0 0 -7.7664 5.3671 -1.3716 C 0 0 0 0 0 0 -8.8000 5.9990 -0.6381 C 0 0 0 0 0 0 -8.7948 5.9901 0.7829 C 0 0 0 0 0 0 -7.7559 5.3491 1.5009 C 0 0 0 0 0 0 -6.7464 4.7327 0.7430 C 0 0 0 0 0 0 -5.5389 3.9871 1.1778 C 0 0 0 0 0 0 -5.2300 3.7687 2.3502 O 0 0 0 0 0 0 -0.0048 0.9532 0.0091 N 0 0 0 0 0 0 -0.8221 5.6511 0.9273 H 0 0 0 0 0 0 -0.8297 5.6602 -0.8536 H 0 0 0 0 0 0 -1.7002 6.8959 0.0470 H 0 0 0 0 0 0 -0.3022 3.5445 0.0239 H 0 0 0 0 0 0 -2.3567 -0.2355 0.0126 H 0 0 0 0 0 0 -4.5309 0.9263 0.0277 H 0 0 0 0 0 0 -7.7523 5.3628 -2.4528 H 0 0 0 0 0 0 -9.6027 6.4944 -1.1659 H 0 0 0 0 0 0 -9.5935 6.4789 1.3227 H 0 0 0 0 0 0 -7.7338 5.3313 2.5818 H 0 0 0 0 0 0 0.0542 -0.0549 0.0040 H 0 0 0 0 0 0 0.8718 1.4540 0.0085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00570492 > 44.9863 > 0.000129924 > 1 > ZINC00570492-625 $$$$ ZINC00571929 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9908 -8.8705 -1.4352 C 0 0 0 0 0 0 1.1903 -7.3691 -1.4160 C 0 0 0 0 0 0 1.2412 -6.6464 -2.6256 C 0 0 0 0 0 0 1.4302 -5.2509 -2.6068 C 0 0 0 0 0 0 1.5668 -4.5707 -1.3816 C 0 0 0 0 0 0 1.5235 -5.2931 -0.1705 C 0 0 0 0 0 0 1.3350 -6.6891 -0.1891 C 0 0 0 0 0 0 1.8027 -2.8195 -1.4007 S 0 0 0 0 0 0 1.2811 -2.1752 0.2133 C 0 0 0 0 0 0 1.2403 -0.6604 0.1664 C 0 0 0 0 0 0 0.0129 0.0135 0.0004 C 0 0 0 0 0 0 -0.0210 1.4213 -0.0414 C 0 0 0 0 0 0 1.1706 2.1697 0.0654 C 0 0 0 0 0 0 2.3984 1.4905 0.2424 C 0 0 0 0 0 0 2.4325 0.0827 0.2874 C 0 0 0 0 0 0 1.1140 3.6679 0.0243 C 0 0 0 0 0 0 0.1553 4.2992 0.4521 O 0 0 0 0 0 0 2.1335 4.2721 -0.5717 N 0 0 0 0 0 0 1.9547 -9.3775 -1.4850 H 0 0 0 0 0 0 0.4713 -9.2067 -0.5373 H 0 0 0 0 0 0 0.3980 -9.1738 -2.2987 H 0 0 0 0 0 0 1.1371 -7.1566 -3.5723 H 0 0 0 0 0 0 1.4686 -4.6993 -3.5348 H 0 0 0 0 0 0 1.6410 -4.7949 0.7786 H 0 0 0 0 0 0 1.3053 -7.2351 0.7428 H 0 0 0 0 0 0 1.9766 -2.5005 0.9872 H 0 0 0 0 0 0 0.2969 -2.5720 0.4650 H 0 0 0 0 0 0 -0.9072 -0.5446 -0.0962 H 0 0 0 0 0 0 -0.9658 1.9330 -0.1623 H 0 0 0 0 0 0 3.3201 2.0416 0.3557 H 0 0 0 0 0 0 3.3760 -0.4288 0.4137 H 0 0 0 0 0 0 2.8672 3.7181 -0.9791 H 0 0 0 0 0 0 2.1087 5.2751 -0.6474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00571929 > -18.9997 > 9.59318e-05 > 1 > ZINC00571929-626 $$$$ ZINC00573999 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.2501 10.1550 0.0704 C 0 0 0 0 0 0 -2.8823 8.7685 0.0698 C 0 0 0 0 0 0 -4.1062 8.6753 0.0807 O 0 0 0 0 0 0 -2.0373 7.7274 0.0571 N 0 0 0 0 0 0 -2.3538 6.3530 0.0536 C 0 0 0 0 0 0 -1.3518 5.4744 0.0400 N 0 0 0 0 0 0 -1.7889 4.1428 0.0378 C 0 0 0 0 0 0 -3.1617 4.0528 0.0504 C 0 0 0 0 0 0 -3.9471 5.6089 0.0651 S 0 0 0 0 0 0 -0.8358 3.0269 0.0235 C 0 0 0 0 0 0 -1.1212 1.6837 0.0188 C 0 0 0 0 0 0 0.0582 0.9599 0.0046 N 0 0 0 0 0 0 0.0996 -0.0483 -0.0012 H 0 0 0 0 0 0 1.1444 1.8071 -0.0004 C 0 0 0 0 0 0 0.6102 3.1320 0.0114 C 0 0 0 0 0 0 1.5539 4.1906 0.0089 C 0 0 0 0 0 0 2.9430 3.9464 -0.0045 C 0 0 0 0 0 0 3.4317 2.6272 -0.0159 C 0 0 0 0 0 0 2.5269 1.5508 -0.0138 C 0 0 0 0 0 0 -1.1611 10.1116 0.0605 H 0 0 0 0 0 0 -2.5803 10.7118 -0.8067 H 0 0 0 0 0 0 -2.5645 10.7038 0.9583 H 0 0 0 0 0 0 -1.0528 7.9317 0.0488 H 0 0 0 0 0 0 -3.7649 3.1599 0.0518 H 0 0 0 0 0 0 -2.0817 1.1889 0.0245 H 0 0 0 0 0 0 1.1994 5.2089 0.0175 H 0 0 0 0 0 0 3.6354 4.7768 -0.0061 H 0 0 0 0 0 0 4.4971 2.4436 -0.0262 H 0 0 0 0 0 0 2.8956 0.5367 -0.0225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00573999 > -15.3578 > 0.000262593 > 1 > ZINC00573999-627 $$$$ ZINC00576855 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.8898 2.7208 0.1595 C 0 0 0 0 0 0 -3.4109 2.5566 0.1029 C 0 0 0 0 0 0 -2.5886 1.4653 0.1400 C 0 0 0 0 0 0 -1.3000 2.0474 0.0390 C 0 0 0 0 0 0 -1.3199 3.3576 -0.0432 N 0 0 0 0 0 0 -2.6773 3.6975 -0.0067 O 0 0 0 0 0 0 -0.1533 1.3641 0.0424 N 0 0 0 0 0 0 -0.0033 -0.0614 -0.1597 C 0 0 0 0 0 0 1.4514 -0.4880 -0.1169 C 0 0 0 0 0 0 2.0780 -0.8615 -1.3243 C 0 0 0 0 0 0 3.4267 -1.2608 -1.3356 C 0 0 0 0 0 0 4.1537 -1.2825 -0.1341 C 0 0 0 0 0 0 3.5579 -0.9052 1.0871 C 0 0 0 0 0 0 2.1960 -0.5011 1.0926 C 0 0 0 0 0 0 1.6307 -0.1207 2.3300 C 0 0 0 0 0 0 2.4290 -0.1637 3.4864 C 0 0 0 0 0 0 3.7638 -0.5824 3.3724 C 0 0 0 0 0 0 4.3218 -0.9463 2.2043 N 0 0 0 0 0 0 5.4630 -1.6671 -0.1158 O 0 0 0 0 0 0 -5.1757 3.3300 1.0170 H 0 0 0 0 0 0 -5.2560 3.2131 -0.7414 H 0 0 0 0 0 0 -5.3885 1.7558 0.2464 H 0 0 0 0 0 0 -2.8697 0.4284 0.2259 H 0 0 0 0 0 0 0.6760 1.9272 -0.0781 H 0 0 0 0 0 0 -0.5670 -0.6074 0.5981 H 0 0 0 0 0 0 -0.4424 -0.3300 -1.1220 H 0 0 0 0 0 0 1.5270 -0.8427 -2.2547 H 0 0 0 0 0 0 3.9063 -1.5489 -2.2599 H 0 0 0 0 0 0 0.6051 0.2082 2.4061 H 0 0 0 0 0 0 2.0276 0.1241 4.4481 H 0 0 0 0 0 0 4.4020 -0.6244 4.2434 H 0 0 0 0 0 0 5.7263 -1.5919 0.7986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00576855 > -53.9914 > 0.000176185 > 1 > ZINC00576855-628 $$$$ ZINC00588444 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6680 3.4446 0.5745 C 0 0 0 0 0 0 -1.2903 2.9168 0.2323 C 0 0 0 0 0 0 -1.1507 1.7323 -0.5131 C 0 0 0 0 0 0 0.1315 1.2502 -0.8333 C 0 0 0 0 0 0 1.2963 1.9362 -0.4118 C 0 0 0 0 0 0 1.1502 3.1392 0.3368 C 0 0 0 0 0 0 -0.1418 3.6157 0.6499 C 0 0 0 0 0 0 2.3461 3.9402 0.8320 C 0 0 0 0 0 0 2.6458 1.3818 -0.7932 C 0 0 0 0 0 0 3.5623 2.1186 -1.1557 O 0 0 0 0 0 0 2.7480 0.0515 -0.6395 N 0 0 0 0 0 0 3.8386 -0.8339 -0.8905 C 0 0 0 0 0 0 4.9012 -0.4759 -1.7583 C 0 0 0 0 0 0 5.9547 -1.3702 -2.0176 C 0 0 0 0 0 0 5.9571 -2.6440 -1.4270 C 0 0 0 0 0 0 4.9048 -3.0198 -0.5731 C 0 0 0 0 0 0 3.8437 -2.1275 -0.2850 C 0 0 0 0 0 0 2.7339 -2.5901 0.6267 C 0 0 0 0 0 0 1.5670 -2.2434 0.4698 O 0 0 0 0 0 0 3.0947 -3.3419 1.6598 N 0 0 0 0 0 0 -2.9933 4.1610 -0.1801 H 0 0 0 0 0 0 -3.3973 2.6352 0.6179 H 0 0 0 0 0 0 -2.6622 3.9439 1.5437 H 0 0 0 0 0 0 -2.0239 1.1909 -0.8480 H 0 0 0 0 0 0 0.2120 0.3457 -1.4197 H 0 0 0 0 0 0 -0.2549 4.5287 1.2167 H 0 0 0 0 0 0 2.8521 4.4215 -0.0057 H 0 0 0 0 0 0 2.0451 4.7195 1.5321 H 0 0 0 0 0 0 3.0620 3.2967 1.3440 H 0 0 0 0 0 0 1.9287 -0.3876 -0.2348 H 0 0 0 0 0 0 4.9257 0.4838 -2.2524 H 0 0 0 0 0 0 6.7551 -1.0782 -2.6820 H 0 0 0 0 0 0 6.7601 -3.3356 -1.6390 H 0 0 0 0 0 0 4.9128 -4.0145 -0.1523 H 0 0 0 0 0 0 4.0671 -3.5538 1.8084 H 0 0 0 0 0 0 2.3789 -3.6396 2.3024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00588444 > 2.06943 > 8.32617e-05 > 1 > ZINC00588444-629 $$$$ ZINC00595873 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9169 7.4611 4.0011 C 0 0 0 0 0 0 1.9199 7.1216 2.5214 C 0 0 0 0 0 0 2.9319 7.6448 1.6892 C 0 0 0 0 0 0 2.9458 7.3429 0.3149 C 0 0 0 0 0 0 1.9498 6.5147 -0.2339 C 0 0 0 0 0 0 0.9371 5.9784 0.5880 C 0 0 0 0 0 0 0.9168 6.2879 1.9721 C 0 0 0 0 0 0 -0.3326 5.6553 2.9940 Cl 0 0 0 0 0 0 -0.0126 5.1965 0.0289 N 0 0 0 0 0 0 -1.1942 5.9125 -0.4748 C 0 0 0 0 0 0 -2.4026 5.2232 -0.0405 N 0 0 0 0 0 0 -2.5635 3.8952 0.0099 C 0 0 0 0 0 0 -3.6722 3.3507 0.0183 O 0 0 0 0 0 0 -1.2718 3.1314 0.0283 C 0 0 0 0 0 0 -0.0362 3.8347 0.0400 C 0 0 0 0 0 0 1.1706 3.0969 0.0656 C 0 0 0 0 0 0 1.1521 1.6892 0.0784 C 0 0 0 0 0 0 -0.0735 0.9989 0.0662 C 0 0 0 0 0 0 -1.2824 1.7192 0.0416 C 0 0 0 0 0 0 -3.5914 5.9336 -0.3106 O 0 0 0 0 0 0 1.9878 6.5516 4.5987 H 0 0 0 0 0 0 2.7540 8.1062 4.2680 H 0 0 0 0 0 0 0.9943 7.9766 4.2699 H 0 0 0 0 0 0 3.7019 8.2823 2.1002 H 0 0 0 0 0 0 3.7211 7.7471 -0.3200 H 0 0 0 0 0 0 1.9662 6.2859 -1.2895 H 0 0 0 0 0 0 -1.1633 5.9470 -1.5650 H 0 0 0 0 0 0 -1.2257 6.9441 -0.1172 H 0 0 0 0 0 0 2.1242 3.6035 0.0746 H 0 0 0 0 0 0 2.0813 1.1389 0.0990 H 0 0 0 0 0 0 -0.0881 -0.0818 0.0783 H 0 0 0 0 0 0 -2.2236 1.1872 0.0365 H 0 0 0 0 0 0 -4.2201 5.2204 -0.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00595873 > 27.567 > 0.000108487 > 1 > ZINC00595873-630 $$$$ ZINC00595907 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5621 5.8784 0.0007 C 0 0 0 0 0 0 3.0598 7.1963 -0.0031 C 0 0 0 0 0 0 4.4485 7.4217 -0.0443 C 0 0 0 0 0 0 5.3382 6.3261 -0.0663 C 0 0 0 0 0 0 4.8364 5.0097 -0.0602 C 0 0 0 0 0 0 3.4446 4.7722 -0.0299 C 0 0 0 0 0 0 2.9649 3.3793 -0.0257 C 0 0 0 0 0 0 1.6763 2.9880 0.0103 C 0 0 0 0 0 0 1.3402 1.6210 0.0100 N 0 0 0 0 0 0 -0.0052 1.2762 0.0480 C 0 0 0 0 0 0 -0.0390 -0.1009 0.0386 C 0 0 0 0 0 0 1.2611 -0.6050 -0.0044 N 0 0 0 0 0 0 2.0328 0.4740 -0.0196 C 0 0 0 0 0 0 6.8321 6.6000 -0.0607 C 0 0 0 0 0 0 7.1702 7.9327 -0.7560 C 0 0 0 0 0 0 6.2258 9.0636 -0.3328 C 0 0 0 0 0 0 6.6238 10.2227 -0.2844 O 0 0 0 0 0 0 4.9553 8.7438 -0.0514 N 0 0 0 0 0 0 1.4928 5.7374 0.0273 H 0 0 0 0 0 0 2.3685 8.0261 0.0185 H 0 0 0 0 0 0 5.5267 4.1786 -0.0726 H 0 0 0 0 0 0 3.7386 2.6264 -0.0549 H 0 0 0 0 0 0 0.8260 3.6521 0.0410 H 0 0 0 0 0 0 -0.8104 1.9956 0.0778 H 0 0 0 0 0 0 -0.8920 -0.7644 0.0593 H 0 0 0 0 0 0 3.1112 0.4201 -0.0525 H 0 0 0 0 0 0 7.3614 5.7821 -0.5499 H 0 0 0 0 0 0 7.1724 6.6252 0.9752 H 0 0 0 0 0 0 7.0702 7.8194 -1.8357 H 0 0 0 0 0 0 8.2048 8.2173 -0.5628 H 0 0 0 0 0 0 4.3290 9.5053 0.1565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 M END > ZINC00595907 > 2.40162 > 0.000145269 > 1 > ZINC00595907-631 $$$$ ZINC00595907 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5604 5.8786 0.0013 C 0 0 0 0 0 0 3.0646 7.1940 -0.0023 C 0 0 0 0 0 0 4.4537 7.4139 -0.0437 C 0 0 0 0 0 0 5.3383 6.3144 -0.0660 C 0 0 0 0 0 0 4.8310 5.0002 -0.0601 C 0 0 0 0 0 0 3.4376 4.7669 -0.0299 C 0 0 0 0 0 0 2.9559 3.3732 -0.0262 C 0 0 0 0 0 0 1.6593 2.9947 0.0119 C 0 0 0 0 0 0 1.2209 1.6567 0.0140 N 0 0 0 0 0 0 -0.0802 1.2228 0.0525 C 0 0 0 0 0 0 -0.0302 -0.1488 0.0382 C 0 0 0 0 0 0 2.0649 0.6104 -0.0233 C 0 0 0 0 0 0 6.8339 6.5838 -0.0603 C 0 0 0 0 0 0 7.1774 7.9147 -0.7564 C 0 0 0 0 0 0 6.2374 9.0490 -0.3332 C 0 0 0 0 0 0 6.6384 10.2059 -0.2845 O 0 0 0 0 0 0 4.9659 8.7336 -0.0512 N 0 0 0 0 0 0 1.4895 5.7543 0.0280 H 0 0 0 0 0 0 2.3792 8.0295 0.0195 H 0 0 0 0 0 0 5.5250 4.1724 -0.0729 H 0 0 0 0 0 0 3.7477 2.6429 -0.0582 H 0 0 0 0 0 0 0.8380 3.6958 0.0446 H 0 0 0 0 0 0 -0.9281 1.8978 0.0865 H 0 0 0 0 0 0 -0.8255 -0.8855 0.0574 H 0 0 0 0 0 0 3.1416 0.6239 -0.0586 H 0 0 0 0 0 0 7.3632 5.7651 -0.5483 H 0 0 0 0 0 0 7.1748 6.6109 0.9755 H 0 0 0 0 0 0 7.0789 7.8032 -1.8363 H 0 0 0 0 0 0 8.2128 8.1964 -0.5620 H 0 0 0 0 0 0 4.3464 9.5015 0.1564 H 0 0 0 0 0 0 1.2989 -0.4904 -0.0084 N 0 3 0 0 0 0 1.6521 -1.4427 -0.0288 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 31 1 0 0 0 12 25 1 0 0 0 12 31 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00595907 > 38.8436 > 0.000123084 > 1 > ZINC00595907-632 $$$$ ZINC00608685 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4953 1.5068 3.2287 C 0 0 0 0 0 0 0.9651 1.7236 1.8481 C 0 0 0 0 0 0 -0.2985 1.9987 1.4033 C 0 0 0 0 0 0 -0.2654 2.1047 -0.0200 C 0 0 0 0 0 0 1.0159 1.8884 -0.4491 C 0 0 0 0 0 0 1.7541 1.7017 0.7132 N 0 0 0 0 0 0 3.1109 1.3963 0.7889 N 0 0 0 0 0 0 4.0541 2.1892 0.2491 C 0 0 0 0 0 0 3.8530 3.1840 -0.4443 O 0 0 0 0 0 0 5.4595 1.7748 0.5692 C 0 0 0 0 0 0 5.8352 1.5705 1.9185 C 0 0 0 0 0 0 7.1646 1.2477 2.2506 C 0 0 0 0 0 0 8.1336 1.1362 1.2376 C 0 0 0 0 0 0 7.7691 1.3396 -0.1069 C 0 0 0 0 0 0 6.4356 1.6500 -0.4568 C 0 0 0 0 0 0 6.0962 1.8029 -1.8838 N 0 3 0 0 0 0 6.8191 2.5243 -2.5622 O 0 0 0 0 0 0 5.1677 1.1347 -2.3295 O 0 5 0 0 0 0 1.5623 1.8179 -1.8416 C 0 0 0 0 0 0 1.8767 0.4927 3.3470 H 0 0 0 0 0 0 2.2983 2.2093 3.4530 H 0 0 0 0 0 0 0.7100 1.6550 3.9703 H 0 0 0 0 0 0 -1.1694 2.1065 2.0337 H 0 0 0 0 0 0 -1.1077 2.2996 -0.6683 H 0 0 0 0 0 0 3.3253 0.7125 1.4935 H 0 0 0 0 0 0 5.1109 1.6899 2.7119 H 0 0 0 0 0 0 7.4462 1.1016 3.2842 H 0 0 0 0 0 0 9.1571 0.8974 1.4901 H 0 0 0 0 0 0 8.5136 1.2493 -0.8854 H 0 0 0 0 0 0 1.9487 2.7865 -2.1587 H 0 0 0 0 0 0 2.3643 1.0847 -1.9237 H 0 0 0 0 0 0 0.7829 1.5293 -2.5463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00608685 > 7.18172 > 7.14046e-05 > 1 > ZINC00608685-633 $$$$ ZINC00608903 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4479 0.2730 2.3654 C 0 0 0 0 0 0 1.5513 0.5323 1.1975 C 0 0 0 0 0 0 0.1880 0.5224 1.0921 C 0 0 0 0 0 0 -0.1649 0.8324 -0.2558 C 0 0 0 0 0 0 0.9808 1.0262 -0.9786 C 0 0 0 0 0 0 2.0122 0.8782 -0.0591 N 0 0 0 0 0 0 3.3783 0.9334 -0.3295 N 0 0 0 0 0 0 3.9560 2.0136 -0.8863 C 0 0 0 0 0 0 3.3650 3.0075 -1.3056 O 0 0 0 0 0 0 5.4592 1.9847 -0.8754 C 0 0 0 0 0 0 6.1716 0.7797 -1.0778 C 0 0 0 0 0 0 7.5814 0.7776 -1.0813 C 0 0 0 0 0 0 8.3075 1.9768 -0.8931 C 0 0 0 0 0 0 7.5906 3.1812 -0.7072 C 0 0 0 0 0 0 6.1813 3.1855 -0.7039 C 0 0 0 0 0 0 9.7852 1.9715 -0.8966 N 0 3 0 0 0 0 10.3694 3.0378 -0.7329 O 0 0 0 0 0 0 10.3590 0.8989 -1.0584 O 0 5 0 0 0 0 1.1555 1.3045 -2.4389 C 0 0 0 0 0 0 3.0562 -0.6165 2.2027 H 0 0 0 0 0 0 3.1110 1.1198 2.5446 H 0 0 0 0 0 0 1.8634 0.1142 3.2719 H 0 0 0 0 0 0 -0.4960 0.3066 1.9004 H 0 0 0 0 0 0 -1.1657 0.8875 -0.6598 H 0 0 0 0 0 0 3.9159 0.2964 0.2318 H 0 0 0 0 0 0 5.6472 -0.1501 -1.2476 H 0 0 0 0 0 0 8.1104 -0.1519 -1.2380 H 0 0 0 0 0 0 8.1231 4.1119 -0.5705 H 0 0 0 0 0 0 5.6492 4.1181 -0.5698 H 0 0 0 0 0 0 1.2109 2.3770 -2.6256 H 0 0 0 0 0 0 2.0584 0.8388 -2.8326 H 0 0 0 0 0 0 0.3112 0.9154 -3.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00608903 > 19.9696 > 0.000111709 > 1 > ZINC00608903-634 $$$$ ZINC00609821 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -4.7136 3.6541 -0.3207 C 0 0 0 0 0 0 -5.9291 2.9502 -0.4464 C 0 0 0 0 0 0 -5.8960 1.5467 -0.4042 C 0 0 0 0 0 0 -4.6835 0.8731 -0.2421 C 0 0 0 0 0 0 -4.7961 -0.5166 -0.2178 C 0 0 0 0 0 0 -3.6530 -1.3151 -0.0646 C 0 0 0 0 0 0 -2.3992 -0.6832 0.0653 C 0 0 0 0 0 0 -2.2865 0.7351 0.0479 C 0 0 0 0 0 0 -3.4467 1.5413 -0.1138 C 0 0 0 0 0 0 -3.4924 2.9591 -0.1566 C 0 0 0 0 0 0 -1.0383 1.4059 0.1624 N 0 0 0 0 0 0 0.1747 0.9709 0.5329 C 0 0 0 0 0 0 0.4591 -0.1863 0.8463 O 0 0 0 0 0 0 1.1977 2.0838 0.5323 C 0 0 0 0 0 0 0.8406 3.3739 0.2150 N 0 0 0 0 0 0 2.0235 3.9631 0.3493 C 0 0 0 0 0 0 2.9976 3.1269 0.7095 N 0 0 0 0 0 0 3.9719 3.3443 0.8714 H 0 0 0 0 0 0 2.4818 1.8831 0.8375 N 0 0 0 0 0 0 -6.2607 -0.8542 -0.3816 C 0 0 0 0 0 0 -6.9825 0.4996 -0.5042 C 0 0 0 0 0 0 -4.7158 4.7341 -0.3488 H 0 0 0 0 0 0 -6.8634 3.4778 -0.5713 H 0 0 0 0 0 0 -3.7284 -2.3924 -0.0487 H 0 0 0 0 0 0 -1.5316 -1.3161 0.1714 H 0 0 0 0 0 0 -2.5858 3.5370 -0.0607 H 0 0 0 0 0 0 -1.0212 2.4017 -0.0139 H 0 0 0 0 0 0 2.1815 5.0198 0.1827 H 0 0 0 0 0 0 -6.4046 -1.4660 -1.2726 H 0 0 0 0 0 0 -6.6119 -1.4173 0.4835 H 0 0 0 0 0 0 -7.5008 0.5907 -1.4591 H 0 0 0 0 0 0 -7.7088 0.6388 0.2970 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00609821 > 56.1351 > 7.79884e-05 > 1 > ZINC00609821-635 $$$$ ZINC00612983 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.2301 5.8779 2.1715 C 0 0 0 0 0 0 -1.3250 5.7040 0.6393 C 0 0 0 0 0 0 -0.8459 4.2675 0.2609 C 0 0 0 0 0 0 0.6344 4.1975 0.0574 C 0 0 0 0 0 0 1.4840 5.2496 -0.0506 C 0 0 0 0 0 0 2.7857 4.7122 -0.1875 C 0 0 0 0 0 0 2.7388 3.3844 -0.1983 N 0 0 0 0 0 0 1.4185 3.0577 -0.0556 N 0 0 0 0 0 0 1.0354 1.6928 -0.0365 C 0 0 0 0 0 0 2.0037 0.7703 -0.1146 N 0 0 0 0 0 0 2.9694 1.0526 -0.1868 H 0 0 0 0 0 0 1.3920 -0.4661 -0.0836 C 0 0 0 0 0 0 1.8519 -1.7936 -0.1294 C 0 0 0 0 0 0 0.9108 -2.8413 -0.0735 C 0 0 0 0 0 0 -0.4674 -2.5529 0.0265 C 0 0 0 0 0 0 -0.9178 -1.2154 0.0713 C 0 0 0 0 0 0 0.0034 -0.1489 0.0170 C 0 0 0 0 0 0 -0.2080 1.2204 0.0448 N 0 0 0 0 0 0 1.0377 6.6468 -0.0014 C 0 0 0 0 0 0 1.7862 7.6202 0.0417 O 0 0 0 0 0 0 -0.4887 6.8199 -0.0703 C 0 0 0 0 0 0 -2.8017 5.8687 0.2297 C 0 0 0 0 0 0 -1.5523 6.8728 2.4817 H 0 0 0 0 0 0 -1.8580 5.1566 2.6965 H 0 0 0 0 0 0 -0.2104 5.7390 2.5334 H 0 0 0 0 0 0 -1.3216 3.9475 -0.6673 H 0 0 0 0 0 0 -1.1627 3.5473 1.0165 H 0 0 0 0 0 0 3.7317 5.2252 -0.2885 H 0 0 0 0 0 0 2.9069 -2.0095 -0.2060 H 0 0 0 0 0 0 1.2441 -3.8703 -0.1072 H 0 0 0 0 0 0 -1.1835 -3.3624 0.0688 H 0 0 0 0 0 0 -1.9707 -0.9935 0.1472 H 0 0 0 0 0 0 -0.7440 7.7996 0.3340 H 0 0 0 0 0 0 -0.7475 6.8508 -1.1286 H 0 0 0 0 0 0 -2.9328 5.7668 -0.8485 H 0 0 0 0 0 0 -3.4337 5.1180 0.7064 H 0 0 0 0 0 0 -3.1881 6.8487 0.5128 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 1 0 0 0 2 22 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 19 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 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 29 1 0 0 0 14 15 1 0 0 0 14 30 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 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00612983 > 4.01171 > 0.000151369 > 1 > ZINC00612983-636 $$$$ ZINC00612983 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.2023 5.8944 2.1801 C 0 0 0 0 0 0 -1.3238 5.7439 0.6471 C 0 0 0 0 0 0 -0.8647 4.3093 0.2378 C 0 0 0 0 0 0 0.6156 4.2254 0.0331 C 0 0 0 0 0 0 1.4686 5.2749 -0.0728 C 0 0 0 0 0 0 2.7713 4.7402 -0.2114 C 0 0 0 0 0 0 2.7184 3.4109 -0.2191 N 0 0 0 0 0 0 1.4050 3.0871 -0.0778 N 0 0 0 0 0 0 1.0750 1.7152 -0.0557 C 0 0 0 0 0 0 2.0071 0.7308 -0.0785 N 0 0 0 0 0 0 2.9948 0.9598 -0.1145 H 0 0 0 0 0 0 1.3781 -0.5082 -0.0560 C 0 0 0 0 0 0 1.8862 -1.8035 -0.0635 C 0 0 0 0 0 0 0.9413 -2.8521 -0.0355 C 0 0 0 0 0 0 -0.4455 -2.5931 -0.0024 C 0 0 0 0 0 0 -0.9502 -1.2739 0.0042 C 0 0 0 0 0 0 -0.0103 -0.2471 -0.0228 C 0 0 0 0 0 0 1.0350 6.6784 -0.0167 C 0 0 0 0 0 0 1.7951 7.6400 0.0175 O 0 0 0 0 0 0 -0.4902 6.8647 -0.0587 C 0 0 0 0 0 0 -2.8056 5.9305 0.2657 C 0 0 0 0 0 0 -1.5100 6.8894 2.5064 H 0 0 0 0 0 0 -1.8310 5.1775 2.7100 H 0 0 0 0 0 0 -0.1785 5.7470 2.5270 H 0 0 0 0 0 0 -1.3472 4.0317 -0.7007 H 0 0 0 0 0 0 -1.1952 3.5851 0.9829 H 0 0 0 0 0 0 3.7179 5.2542 -0.3109 H 0 0 0 0 0 0 2.9467 -2.0186 -0.0896 H 0 0 0 0 0 0 1.2857 -3.8801 -0.0400 H 0 0 0 0 0 0 -1.1351 -3.4293 0.0179 H 0 0 0 0 0 0 -2.0177 -1.0996 0.0290 H 0 0 0 0 0 0 -0.7287 7.8396 0.3682 H 0 0 0 0 0 0 -0.7669 6.9219 -1.1116 H 0 0 0 0 0 0 -2.9600 5.8519 -0.8114 H 0 0 0 0 0 0 -3.4437 5.1865 0.7444 H 0 0 0 0 0 0 -3.1724 6.9126 0.5697 H 0 0 0 0 0 0 -0.1582 1.1403 -0.0270 N 0 3 0 0 0 0 -1.0247 1.6579 -0.0205 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 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 18 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 2 0 0 0 10 11 1 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 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00612983 > 33.2783 > 7.64128e-05 > 1 > ZINC00612983-637 $$$$ ZINC00613809 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4973 -0.2497 -0.0313 C 0 0 0 0 0 0 2.3933 1.1664 0.0001 O 0 0 0 0 0 0 1.1349 1.7266 -0.0031 C 0 0 0 0 0 0 -0.0696 0.9821 -0.0357 C 0 0 0 0 0 0 -1.3127 1.6425 -0.0364 C 0 0 0 0 0 0 -1.3680 3.0485 -0.0046 C 0 0 0 0 0 0 -0.1752 3.8081 0.0282 C 0 0 0 0 0 0 1.0673 3.1335 0.0285 C 0 0 0 0 0 0 -0.2099 5.2964 0.0621 C 0 0 0 0 0 0 -1.3370 5.9068 0.0618 N 0 0 0 0 0 0 -1.3809 7.3012 0.0934 C 0 0 0 0 0 0 -2.6290 7.9554 0.0926 C 0 0 0 0 0 0 -2.6911 9.3620 0.1243 C 0 0 0 0 0 0 -1.5066 10.1215 0.1570 C 0 0 0 0 0 0 -0.2555 9.4755 0.1581 C 0 0 0 0 0 0 -0.1970 8.0664 0.1263 C 0 0 0 0 0 0 1.0960 7.3447 0.1261 C 0 0 0 0 0 0 2.1880 7.9138 0.1533 O 0 0 0 0 0 0 0.9892 5.9877 0.0934 O 0 0 0 0 0 0 -1.5812 11.4816 0.1874 O 0 0 0 0 0 0 2.0283 -0.7034 0.8428 H 0 0 0 0 0 0 2.0511 -0.6623 -0.9371 H 0 0 0 0 0 0 3.5497 -0.5331 -0.0244 H 0 0 0 0 0 0 -0.0680 -0.0969 -0.0606 H 0 0 0 0 0 0 -2.2279 1.0688 -0.0613 H 0 0 0 0 0 0 -2.3325 3.5372 -0.0057 H 0 0 0 0 0 0 1.9945 3.6876 0.0532 H 0 0 0 0 0 0 -3.5432 7.3804 0.0676 H 0 0 0 0 0 0 -3.6502 9.8590 0.1235 H 0 0 0 0 0 0 0.6609 10.0477 0.1830 H 0 0 0 0 0 0 -0.7395 11.9102 0.2081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 M END > ZINC00613809 > -4.30101 > 8.36606e-05 > 1 > ZINC00613809-638 $$$$ ZINC00614644 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.6648 8.3029 0.4588 C 0 0 0 0 0 0 -1.3512 6.8230 0.3837 C 0 0 0 0 0 0 -2.2418 5.9404 -0.2594 C 0 0 0 0 0 0 -1.9492 4.5645 -0.3285 C 0 0 0 0 0 0 -0.7622 4.0569 0.2412 C 0 0 0 0 0 0 0.1237 4.9445 0.8921 C 0 0 0 0 0 0 -0.1683 6.3200 0.9613 C 0 0 0 0 0 0 -0.5207 2.7317 0.1755 N 0 0 0 0 0 0 0.6192 1.9647 -0.0277 C 0 0 0 0 0 0 1.7956 2.4863 -0.1468 N 0 0 0 0 0 0 2.9299 1.7067 -0.3468 C 0 0 0 0 0 0 4.0388 2.2349 -0.4174 O 0 0 0 0 0 0 2.8744 0.2001 -0.4996 C 0 0 0 0 0 0 4.0541 -0.5326 -0.7569 C 0 0 0 0 0 0 3.9862 -1.9312 -0.8920 C 0 0 0 0 0 0 2.7372 -2.5592 -0.7656 C 0 0 0 0 0 0 1.6007 -1.8836 -0.5219 N 0 0 0 0 0 0 1.6827 -0.5427 -0.3945 C 0 0 0 0 0 0 0.1445 0.2289 -0.0896 S 0 0 0 0 0 0 -2.2226 8.5235 1.3691 H 0 0 0 0 0 0 -0.7487 8.8943 0.4650 H 0 0 0 0 0 0 -2.2623 8.6192 -0.3966 H 0 0 0 0 0 0 -3.1524 6.3147 -0.7043 H 0 0 0 0 0 0 -2.6443 3.9088 -0.8321 H 0 0 0 0 0 0 1.0344 4.5769 1.3429 H 0 0 0 0 0 0 0.5225 6.9842 1.4600 H 0 0 0 0 0 0 -1.3883 2.2202 0.1399 H 0 0 0 0 0 0 5.0103 -0.0382 -0.8518 H 0 0 0 0 0 0 4.8751 -2.5126 -1.0886 H 0 0 0 0 0 0 2.6488 -3.6311 -0.8635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00614644 > -35.9364 > 0.000100419 > 1 > ZINC00614644-639 $$$$ ZINC00615847 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.4239 -0.0497 -2.1606 C 0 0 0 0 0 0 -0.7550 -0.7568 -0.9940 C 0 0 0 0 0 0 -1.0189 -2.1305 -0.8020 C 0 0 0 0 0 0 -0.4298 -2.8322 0.2652 C 0 0 0 0 0 0 0.4300 -2.1635 1.1529 C 0 0 0 0 0 0 0.6986 -0.7950 0.9696 C 0 0 0 0 0 0 0.1177 -0.0772 -0.1016 C 0 0 0 0 0 0 0.4456 1.4136 -0.2490 C 0 0 1 0 0 0 0.0054 1.7961 -1.1676 H 0 0 0 0 0 0 -0.1746 2.2219 0.9108 C 0 0 0 0 0 0 0.2555 3.6898 0.8892 C 0 0 0 0 0 0 -0.5113 4.5725 1.2599 O 0 0 0 0 0 0 1.5007 3.9662 0.4827 N 0 0 0 0 0 0 2.4073 3.0064 -0.0302 C 0 0 0 0 0 0 1.9384 1.7134 -0.4013 C 0 0 0 0 0 0 2.8379 0.7669 -0.9544 C 0 0 0 0 0 0 4.1832 1.1404 -1.0964 C 0 0 0 0 0 0 4.6328 2.3913 -0.7286 C 0 0 0 0 0 0 3.7678 3.3586 -0.1939 C 0 0 0 0 0 0 5.9634 2.4882 -0.9775 O 0 0 0 0 0 0 6.3441 1.2481 -1.5166 C 0 0 0 0 0 0 5.2170 0.4133 -1.5895 O 0 0 0 0 0 0 -0.6765 0.3217 -2.8623 H 0 0 0 0 0 0 -2.0854 -0.7216 -2.7082 H 0 0 0 0 0 0 -2.0256 0.7884 -1.8079 H 0 0 0 0 0 0 -1.6794 -2.6585 -1.4747 H 0 0 0 0 0 0 -0.6387 -3.8833 0.4026 H 0 0 0 0 0 0 0.8847 -2.6992 1.9735 H 0 0 0 0 0 0 1.3662 -0.2935 1.6555 H 0 0 0 0 0 0 -1.2624 2.1531 0.8846 H 0 0 0 0 0 0 0.1424 1.8163 1.8713 H 0 0 0 0 0 0 1.7986 4.9272 0.5497 H 0 0 0 0 0 0 2.5112 -0.2151 -1.2647 H 0 0 0 0 0 0 4.1433 4.3337 0.0785 H 0 0 0 0 0 0 7.0993 0.7875 -0.8785 H 0 0 0 0 0 0 6.7566 1.3937 -2.5158 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 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 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 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 M END > ZINC00615847 > 8_R_15_7_10_9 > 13.9687 > 0.000135105 > 1 > 8_R_15_7_10_9 > 8_R_15_7_10_9 > ZINC00615847-640 $$$$ ZINC00616117 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3624 0.9289 -0.0173 C 0 0 0 0 0 0 1.1070 1.7764 0.0023 C 0 0 0 0 0 0 -0.1619 1.1628 0.0086 C 0 0 0 0 0 0 -1.3269 1.9529 0.0240 C 0 0 0 0 0 0 -1.2272 3.3581 0.0318 C 0 0 0 0 0 0 0.0400 3.9842 0.0233 C 0 0 0 0 0 0 1.2037 3.1836 0.0079 C 0 0 0 0 0 0 0.1580 5.4424 0.0299 C 0 0 0 0 0 0 1.2698 6.1850 0.0243 N 0 0 0 0 0 0 0.8526 7.4959 0.0346 N 0 0 0 0 0 0 -0.4833 7.4585 0.0458 C 0 0 0 0 0 0 -0.9775 6.1914 0.0434 O 0 0 0 0 0 0 -1.4221 8.5809 0.0596 C 0 0 0 0 0 0 -2.8183 8.3609 0.0702 C 0 0 0 0 0 0 -3.7127 9.4495 0.0834 C 0 0 0 0 0 0 -3.2187 10.7682 0.0861 C 0 0 0 0 0 0 -1.8292 10.9965 0.0756 C 0 0 0 0 0 0 -0.9362 9.9070 0.0624 C 0 0 0 0 0 0 -4.0680 11.8025 0.0987 N 0 0 0 0 0 0 2.6657 0.7295 -1.0453 H 0 0 0 0 0 0 3.1832 1.4366 0.4904 H 0 0 0 0 0 0 2.1973 -0.0252 0.4840 H 0 0 0 0 0 0 -0.2469 0.0854 0.0011 H 0 0 0 0 0 0 -2.2985 1.4802 0.0293 H 0 0 0 0 0 0 -2.1292 3.9523 0.0435 H 0 0 0 0 0 0 2.1756 3.6575 -0.0002 H 0 0 0 0 0 0 -3.2121 7.3553 0.0682 H 0 0 0 0 0 0 -4.7762 9.2604 0.0914 H 0 0 0 0 0 0 -1.4352 12.0024 0.0776 H 0 0 0 0 0 0 0.1288 10.0910 0.0544 H 0 0 0 0 0 0 -3.7412 12.7581 0.1010 H 0 0 0 0 0 0 -5.0690 11.6705 0.1065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00616117 > 12.2088 > 9.93132e-05 > 1 > ZINC00616117-641 $$$$ ZINC00618218 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.6162 5.1420 2.0047 C 0 0 0 0 0 0 -0.3821 3.6730 1.7158 C 0 0 0 0 0 0 0.7454 2.9948 2.2317 C 0 0 0 0 0 0 0.9419 1.6194 1.9594 C 0 0 0 0 0 0 0.0216 0.8986 1.1648 C 0 0 0 0 0 0 -1.0937 1.5845 0.6420 C 0 0 0 0 0 0 -1.2792 2.9306 0.9274 C 0 0 0 0 0 0 -2.4645 3.3551 0.3264 N 0 0 0 0 0 0 -3.0701 2.3601 -0.3317 C 0 0 0 0 0 0 -4.1386 2.4719 -0.9270 O 0 0 0 0 0 0 -2.2337 1.1728 -0.1927 C 0 0 0 0 0 0 -2.5935 0.0056 -0.7694 C 0 0 0 0 0 0 -1.8181 -1.2389 -0.7107 C 0 0 0 0 0 0 -0.6265 -1.2809 -1.0153 O 0 0 0 0 0 0 -2.5263 -2.4713 -0.3563 C 0 0 0 0 0 0 -2.0728 -3.7638 -0.4340 C 0 0 0 0 0 0 -3.0355 -4.7212 0.0049 C 0 0 0 0 0 0 -4.2101 -4.1452 0.4155 C 0 0 0 0 0 0 -4.1584 -2.4080 0.2737 S 0 0 0 0 0 0 -0.6623 5.7081 1.0741 H 0 0 0 0 0 0 -1.5559 5.2773 2.5406 H 0 0 0 0 0 0 0.1855 5.5584 2.6150 H 0 0 0 0 0 0 1.4647 3.5212 2.8427 H 0 0 0 0 0 0 1.8056 1.1119 2.3645 H 0 0 0 0 0 0 0.1894 -0.1502 0.9795 H 0 0 0 0 0 0 -2.8232 4.2928 0.3954 H 0 0 0 0 0 0 -3.5271 -0.0437 -1.3113 H 0 0 0 0 0 0 -1.0910 -4.0445 -0.7889 H 0 0 0 0 0 0 -2.8328 -5.7829 0.0040 H 0 0 0 0 0 0 -5.0997 -4.6299 0.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00618218 > 6.66607 > 0.000147694 > 1 > ZINC00618218-642 $$$$ ZINC00752112 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2570 -2.1147 -0.3158 C 0 0 0 0 0 0 1.1627 -0.6084 -0.2159 C 0 0 0 0 0 0 -0.0624 0.0521 -0.1959 C 0 0 0 0 0 0 -0.0277 1.4516 -0.1025 C 0 0 0 0 0 0 1.1489 2.1076 -0.0367 N 0 0 0 0 0 0 2.2766 1.3959 -0.0627 C 0 0 0 0 0 0 2.3199 0.0633 -0.1506 N 0 0 0 0 0 0 3.5757 2.1352 0.0106 C 0 0 0 0 0 0 3.5535 3.5514 0.1143 C 0 0 0 0 0 0 4.7409 4.3047 0.1867 C 0 0 0 0 0 0 5.9858 3.6555 0.1570 C 0 0 0 0 0 0 6.0379 2.2551 0.0552 C 0 0 0 0 0 0 4.8541 1.4943 -0.0177 C 0 0 0 0 0 0 5.0018 0.1393 -0.1146 O 0 0 0 0 0 0 -1.2395 2.2009 -0.0762 N 0 0 0 0 0 0 -1.4316 3.5691 0.0085 C 0 0 0 0 0 0 -2.7598 3.8640 0.0035 C 0 0 0 0 0 0 -3.3540 2.5738 -0.0905 C 0 0 0 0 0 0 -2.4549 1.5970 -0.1371 N 0 0 0 0 0 0 -4.8106 2.2245 -0.1394 C 0 0 0 0 0 0 -0.4200 4.4758 0.0852 O 0 0 0 0 0 0 1.6717 -2.4023 -1.2820 H 0 0 0 0 0 0 1.9049 -2.5079 0.4679 H 0 0 0 0 0 0 0.2765 -2.5794 -0.2113 H 0 0 0 0 0 0 -1.0034 -0.4767 -0.2495 H 0 0 0 0 0 0 2.6165 4.0854 0.1402 H 0 0 0 0 0 0 4.6948 5.3818 0.2651 H 0 0 0 0 0 0 6.9004 4.2280 0.2122 H 0 0 0 0 0 0 6.9959 1.7557 0.0325 H 0 0 0 0 0 0 4.1285 -0.2563 -0.1534 H 0 0 0 0 0 0 -3.2249 4.8367 0.0577 H 0 0 0 0 0 0 -5.0549 1.6957 -1.0607 H 0 0 0 0 0 0 -5.0867 1.5824 0.6971 H 0 0 0 0 0 0 -5.4334 3.1177 -0.0931 H 0 0 0 0 0 0 0.3829 3.9607 0.0664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00752112 > -59.8775 > 0.000144354 > 1 > ZINC00752112-643 $$$$ ZINC00758138 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.2325 5.2649 -4.3362 C 0 0 0 0 0 0 -5.0800 4.3885 -4.1392 N 0 0 0 0 0 0 -5.2562 3.0373 -4.6667 C 0 0 0 0 0 0 -3.9391 4.7986 -3.5263 C 0 0 0 0 0 0 -3.9107 5.9913 -2.7641 C 0 0 0 0 0 0 -2.7295 6.4129 -2.1231 C 0 0 0 0 0 0 -1.5500 5.6496 -2.2259 C 0 0 0 0 0 0 -1.5625 4.4682 -2.9957 C 0 0 0 0 0 0 -2.7449 4.0459 -3.6338 C 0 0 0 0 0 0 -0.3345 6.0966 -1.5450 C 0 0 0 0 0 0 0.1181 7.3449 -1.6591 N 0 0 0 0 0 0 1.2683 7.2886 -0.9243 C 0 0 0 0 0 0 1.5434 6.1132 -0.3685 N 0 0 0 0 0 0 0.4809 5.3732 -0.7519 N 0 0 0 0 0 0 0.2852 4.0177 -0.3897 C 0 0 0 0 0 0 -0.9609 3.5589 0.0948 C 0 0 0 0 0 0 -1.1261 2.2064 0.4516 C 0 0 0 0 0 0 -0.0449 1.3112 0.3401 C 0 0 0 0 0 0 1.2046 1.7676 -0.1196 C 0 0 0 0 0 0 1.3706 3.1196 -0.4802 C 0 0 0 0 0 0 2.2458 0.8915 -0.2111 O 0 0 0 0 0 0 -5.9149 6.2545 -4.6678 H 0 0 0 0 0 0 -6.9153 4.8801 -5.0947 H 0 0 0 0 0 0 -6.7911 5.3758 -3.4060 H 0 0 0 0 0 0 -4.8702 2.2940 -3.9678 H 0 0 0 0 0 0 -6.3067 2.7979 -4.8365 H 0 0 0 0 0 0 -4.7284 2.9263 -5.6148 H 0 0 0 0 0 0 -4.7948 6.5992 -2.6498 H 0 0 0 0 0 0 -2.7257 7.3277 -1.5480 H 0 0 0 0 0 0 -0.6630 3.8796 -3.1005 H 0 0 0 0 0 0 -2.7113 3.1388 -4.2171 H 0 0 0 0 0 0 1.9234 8.1390 -0.8009 H 0 0 0 0 0 0 -1.7942 4.2397 0.1942 H 0 0 0 0 0 0 -2.0809 1.8553 0.8148 H 0 0 0 0 0 0 -0.1711 0.2739 0.6161 H 0 0 0 0 0 0 2.3256 3.4835 -0.8301 H 0 0 0 0 0 0 3.0631 1.2903 -0.4683 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 14 1 0 0 0 10 11 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 14 15 1 0 0 0 15 20 2 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 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00758138 > 21.5893 > 4.98191e-05 > 1 > ZINC00758138-644 $$$$ ZINC00759511 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.9596 -0.4711 -0.3347 C 0 0 0 0 0 0 -4.9182 0.9058 -0.6188 C 0 0 0 0 0 0 -3.7195 1.6250 -0.4449 C 0 0 0 0 0 0 -2.5421 0.9876 0.0144 C 0 0 0 0 0 0 -2.6047 -0.3983 0.2955 C 0 0 0 0 0 0 -3.8008 -1.1231 0.1241 C 0 0 0 0 0 0 -1.2810 1.7446 0.1830 C 0 0 0 0 0 0 -0.0107 1.1575 -0.0024 C 0 0 0 0 0 0 1.1271 1.9640 0.1841 C 0 0 0 0 0 0 0.9292 3.3140 0.5446 C 0 0 0 0 0 0 -0.3186 3.8187 0.7018 N 0 0 0 0 0 0 -1.4004 3.0508 0.5268 N 0 0 0 0 0 0 1.9749 4.1510 0.7481 N 0 0 0 0 0 0 3.2040 3.7276 1.4265 C 0 0 0 0 0 0 4.4610 4.3157 0.7628 C 0 0 0 0 0 0 4.3665 5.8448 0.6877 C 0 0 0 0 0 0 3.0846 6.2350 -0.0560 C 0 0 0 0 0 0 1.8450 5.6069 0.6062 C 0 0 0 0 0 0 5.4883 6.3682 0.0045 O 0 0 0 0 0 0 -5.8787 -1.0242 -0.4657 H 0 0 0 0 0 0 -5.8052 1.4136 -0.9694 H 0 0 0 0 0 0 -3.7029 2.6826 -0.6684 H 0 0 0 0 0 0 -1.7310 -0.9173 0.6603 H 0 0 0 0 0 0 -3.8300 -2.1797 0.3484 H 0 0 0 0 0 0 0.0921 0.1249 -0.2958 H 0 0 0 0 0 0 2.1132 1.5576 0.0277 H 0 0 0 0 0 0 3.1482 4.0644 2.4627 H 0 0 0 0 0 0 3.2913 2.6431 1.4745 H 0 0 0 0 0 0 4.5691 3.8994 -0.2402 H 0 0 0 0 0 0 5.3471 4.0155 1.3227 H 0 0 0 0 0 0 4.3427 6.2642 1.6949 H 0 0 0 0 0 0 3.1438 5.9057 -1.0944 H 0 0 0 0 0 0 2.9797 7.3202 -0.0834 H 0 0 0 0 0 0 0.9686 5.8615 0.0079 H 0 0 0 0 0 0 1.6816 6.0424 1.5927 H 0 0 0 0 0 0 6.2671 6.2056 0.5152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00759511 > 28.3225 > 6.56189e-05 > 1 > ZINC00759511-645 $$$$ ZINC00794100 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.6272 2.4264 -0.4037 C 0 0 0 0 0 0 -3.1409 2.5116 -0.2305 C 0 0 0 0 0 0 -2.2320 3.4385 -0.8229 C 0 0 0 0 0 0 -1.0196 3.0605 -0.3241 C 0 0 0 0 0 0 0.2773 3.5413 -0.4962 N 0 0 0 0 0 0 0.4751 4.3108 -1.1262 H 0 0 0 0 0 0 1.3629 2.9407 0.1357 C 0 0 0 0 0 0 1.2047 1.8831 0.9655 C 0 0 0 0 0 0 -0.1278 1.3373 1.1901 C 0 0 0 0 0 0 -0.3773 0.3748 1.9189 O 0 0 0 0 0 0 -1.2276 1.9767 0.5058 N 0 0 0 0 0 0 -2.5381 1.6390 0.5638 N 0 0 0 0 0 0 2.7165 3.5856 -0.1268 C 0 0 0 0 0 0 2.8153 4.3349 -1.4467 C 0 0 0 0 0 0 2.8700 3.6213 -2.6626 C 0 0 0 0 0 0 2.9450 4.3137 -3.8867 C 0 0 0 0 0 0 2.9670 5.7217 -3.8996 C 0 0 0 0 0 0 2.9142 6.4372 -2.6878 C 0 0 0 0 0 0 2.8386 5.7456 -1.4631 C 0 0 0 0 0 0 -4.9172 1.4586 -0.8133 H 0 0 0 0 0 0 -5.1387 2.5491 0.5512 H 0 0 0 0 0 0 -4.9936 3.1983 -1.0801 H 0 0 0 0 0 0 -2.4433 4.2487 -1.5039 H 0 0 0 0 0 0 2.0482 1.4341 1.4674 H 0 0 0 0 0 0 2.9591 4.2501 0.7038 H 0 0 0 0 0 0 3.4840 2.8097 -0.1271 H 0 0 0 0 0 0 2.8492 2.5407 -2.6587 H 0 0 0 0 0 0 2.9867 3.7639 -4.8159 H 0 0 0 0 0 0 3.0270 6.2525 -4.8388 H 0 0 0 0 0 0 2.9342 7.5175 -2.6977 H 0 0 0 0 0 0 2.7983 6.3033 -0.5382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00794100 > 15.4656 > 0.000118057 > 1 > ZINC00794100-646 $$$$ ZINC00794236 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.2248 3.2325 6.7881 C 0 0 0 0 0 0 -2.2196 2.8923 5.3141 C 0 0 0 0 0 0 -3.4339 2.9272 4.5744 C 0 0 0 0 0 0 -3.4312 2.6158 3.2392 C 0 0 0 0 0 0 -2.2494 2.2819 2.6568 N 0 0 0 0 0 0 -1.0629 2.2579 3.4128 C 0 0 0 0 0 0 -1.0718 2.5616 4.7252 N 0 0 0 0 0 0 -0.0834 1.8944 2.5194 C 0 0 0 0 0 0 -0.7510 1.7073 1.2737 C 0 0 0 0 0 0 -2.0426 1.9472 1.3386 N 0 0 0 0 0 0 -0.1374 1.2722 -0.0212 C 0 0 0 0 0 0 1.3448 1.7322 2.8133 C 0 0 0 0 0 0 1.7634 1.0529 3.9784 C 0 0 0 0 0 0 3.1340 0.8924 4.2589 C 0 0 0 0 0 0 4.1000 1.4127 3.3772 C 0 0 0 0 0 0 3.6917 2.0966 2.2166 C 0 0 0 0 0 0 2.3207 2.2563 1.9373 C 0 0 0 0 0 0 -4.5475 2.6257 2.4915 N 0 0 0 0 0 0 -2.8579 2.5351 7.3365 H 0 0 0 0 0 0 -1.2183 3.1783 7.2051 H 0 0 0 0 0 0 -2.6026 4.2429 6.9436 H 0 0 0 0 0 0 -4.3609 3.1927 5.0708 H 0 0 0 0 0 0 0.6805 0.5710 0.1444 H 0 0 0 0 0 0 0.2585 2.1240 -0.5731 H 0 0 0 0 0 0 -0.8664 0.7746 -0.6612 H 0 0 0 0 0 0 1.0331 0.6505 4.6657 H 0 0 0 0 0 0 3.4421 0.3710 5.1531 H 0 0 0 0 0 0 5.1515 1.2912 3.5932 H 0 0 0 0 0 0 4.4301 2.5033 1.5414 H 0 0 0 0 0 0 2.0244 2.7950 1.0497 H 0 0 0 0 0 0 -4.4168 2.4591 1.4998 H 0 0 0 0 0 0 -5.4122 3.0477 2.7862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00794236 > -0.399524 > 0.000150656 > 1 > ZINC00794236-647 $$$$ ZINC00804276 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0776 1.7647 -0.0921 C 0 0 0 0 0 0 -0.6482 1.8420 1.1650 N 0 0 0 0 0 0 -0.0817 1.9089 2.4320 C 0 0 0 0 0 0 1.2436 1.9025 2.9057 C 0 0 0 0 0 0 1.4773 1.9928 4.2918 C 0 0 0 0 0 0 0.3924 2.0891 5.1873 C 0 0 0 0 0 0 -0.9326 2.0960 4.7047 C 0 0 0 0 0 0 -1.1889 2.0052 3.3186 C 0 0 0 0 0 0 -2.3820 1.9946 2.6252 N 0 0 0 0 0 0 -1.9945 1.8794 1.3529 C 0 0 0 0 0 0 -2.9845 1.8176 0.2790 C 0 0 0 0 0 0 -4.0228 2.7700 0.2284 C 0 0 0 0 0 0 -4.9838 2.7279 -0.8014 C 0 0 0 0 0 0 -4.9209 1.7228 -1.7986 C 0 0 0 0 0 0 -3.8858 0.7688 -1.7368 C 0 0 0 0 0 0 -2.9260 0.8105 -0.7067 C 0 0 0 0 0 0 -5.8141 1.6056 -2.8405 O 0 0 0 0 0 0 -6.8831 2.5376 -2.9137 C 0 0 0 0 0 0 0.6283 2.1747 6.5008 N 0 0 0 0 0 0 0.2004 0.7215 -0.3836 H 0 0 0 0 0 0 1.0620 2.2209 0.0139 H 0 0 0 0 0 0 -0.4617 2.2986 -0.8754 H 0 0 0 0 0 0 2.0701 1.8286 2.2176 H 0 0 0 0 0 0 2.4945 1.9879 4.6586 H 0 0 0 0 0 0 -1.7749 2.1694 5.3730 H 0 0 0 0 0 0 -4.0796 3.5342 0.9903 H 0 0 0 0 0 0 -5.7601 3.4773 -0.8004 H 0 0 0 0 0 0 -3.8333 -0.0061 -2.4875 H 0 0 0 0 0 0 -2.1485 0.0624 -0.6692 H 0 0 0 0 0 0 -6.5152 3.5576 -3.0329 H 0 0 0 0 0 0 -7.5020 2.3075 -3.7808 H 0 0 0 0 0 0 -7.5206 2.4833 -2.0302 H 0 0 0 0 0 0 1.5662 2.1564 6.8753 H 0 0 0 0 0 0 -0.1180 2.2275 7.1793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00804276 > 4.958 > 8.57572e-05 > 1 > ZINC00804276-648 $$$$ ZINC00804276 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1751 1.7603 0.0178 C 0 0 0 0 0 0 -0.6884 1.8533 1.2043 N 0 0 0 0 0 0 -0.0950 1.9138 2.4663 C 0 0 0 0 0 0 1.2361 1.8857 2.8700 C 0 0 0 0 0 0 1.4831 1.9697 4.2564 C 0 0 0 0 0 0 0.4275 2.0767 5.1885 C 0 0 0 0 0 0 -0.9210 2.1037 4.7675 C 0 0 0 0 0 0 -1.1563 2.0207 3.3953 C 0 0 0 0 0 0 -2.0431 1.9098 1.3343 C 0 0 0 0 0 0 -3.0386 1.8541 0.2523 C 0 0 0 0 0 0 -4.0845 2.8000 0.1848 C 0 0 0 0 0 0 -5.0473 2.7421 -0.8429 C 0 0 0 0 0 0 -4.9830 1.7262 -1.8270 C 0 0 0 0 0 0 -3.9417 0.7818 -1.7567 C 0 0 0 0 0 0 -2.9803 0.8438 -0.7302 C 0 0 0 0 0 0 -5.8769 1.5897 -2.8644 O 0 0 0 0 0 0 -6.9228 2.5435 -2.9846 C 0 0 0 0 0 0 0.7098 2.1534 6.4950 N 0 0 0 0 0 0 0.6168 0.7641 -0.0353 H 0 0 0 0 0 0 0.9622 2.5140 0.0696 H 0 0 0 0 0 0 -0.4102 1.9418 -0.8845 H 0 0 0 0 0 0 2.0481 1.8018 2.1622 H 0 0 0 0 0 0 2.5097 1.9501 4.6008 H 0 0 0 0 0 0 -1.7274 2.1845 5.4810 H 0 0 0 0 0 0 -4.1495 3.5930 0.9153 H 0 0 0 0 0 0 -5.8257 3.4905 -0.8597 H 0 0 0 0 0 0 -3.8838 0.0021 -2.5034 H 0 0 0 0 0 0 -2.1929 0.1042 -0.6997 H 0 0 0 0 0 0 -6.5300 3.5515 -3.1246 H 0 0 0 0 0 0 -7.5297 2.3033 -3.8577 H 0 0 0 0 0 0 -7.5792 2.5280 -2.1136 H 0 0 0 0 0 0 1.6589 2.1366 6.8497 H 0 0 0 0 0 0 0.0029 2.2283 7.2158 H 0 0 0 0 0 0 -2.3439 2.0175 2.6542 N 0 3 0 0 0 0 -3.2951 2.0603 2.9938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 34 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00804276 > 32.8184 > 8.1682e-05 > 1 > ZINC00804276-649 $$$$ ZINC00804487 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.3810 0.3208 0.0787 C 0 0 0 0 0 0 1.2709 -0.5335 0.2559 C 0 0 0 0 0 0 -0.0156 0.0132 0.1256 C 0 0 0 0 0 0 -0.1975 1.3571 -0.1688 C 0 0 0 0 0 0 0.8946 2.2232 -0.3483 C 0 0 0 0 0 0 2.2076 1.6961 -0.2230 C 0 0 0 0 0 0 3.3900 2.4689 -0.3811 N 0 0 0 0 0 0 3.5628 3.7693 -0.6739 C 0 0 0 0 0 0 2.6593 4.5811 -0.8713 O 0 0 0 0 0 0 5.0104 4.1829 -0.7474 C 0 0 0 0 0 0 5.3600 5.5248 -1.0459 C 0 0 0 0 0 0 6.6491 5.9366 -1.1211 N 0 0 0 0 0 0 7.5945 4.9968 -0.8957 C 0 0 0 0 0 0 7.2576 3.6578 -0.5977 C 0 0 0 0 0 0 5.9715 3.2424 -0.5215 N 0 0 0 0 0 0 -1.6563 1.7117 -0.2571 C 0 0 0 0 0 0 -2.3739 0.3425 -0.1800 C 0 0 0 0 0 0 -1.3285 -0.7055 0.2725 C 0 0 0 0 0 0 3.3735 -0.0940 0.1774 H 0 0 0 0 0 0 1.4086 -1.5799 0.4855 H 0 0 0 0 0 0 0.7027 3.2605 -0.5751 H 0 0 0 0 0 0 4.2735 1.9929 -0.2623 H 0 0 0 0 0 0 4.6048 6.2766 -1.2262 H 0 0 0 0 0 0 8.6258 5.3127 -0.9528 H 0 0 0 0 0 0 8.0250 2.9187 -0.4200 H 0 0 0 0 0 0 -1.9231 2.3482 0.5873 H 0 0 0 0 0 0 -1.8813 2.2455 -1.1812 H 0 0 0 0 0 0 -2.7091 0.0776 -1.1835 H 0 0 0 0 0 0 -3.2592 0.3621 0.4561 H 0 0 0 0 0 0 -1.3593 -1.6093 -0.3370 H 0 0 0 0 0 0 -1.4720 -0.9828 1.3173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00804487 > 49.4628 > 0.000116507 > 1 > ZINC00804487-650 $$$$ ZINC00805073 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.0041 7.8076 0.2844 C 0 0 0 0 0 0 -6.6498 7.3828 0.2504 O 0 0 0 0 0 0 -6.3295 6.1854 0.8515 C 0 0 0 0 0 0 -7.2612 5.3522 1.5187 C 0 0 0 0 0 0 -6.8409 4.1428 2.1049 C 0 0 0 0 0 0 -5.4916 3.7511 2.0330 C 0 0 0 0 0 0 -4.5547 4.5671 1.3664 C 0 0 0 0 0 0 -4.9814 5.7808 0.7861 C 0 0 0 0 0 0 -3.0888 4.1573 1.2857 C 0 0 0 0 0 0 -2.6905 3.3707 0.0118 C 0 0 1 0 0 0 -1.2145 3.0339 -0.0017 C 0 0 0 0 0 0 -0.1190 3.9157 -0.0222 C 0 0 0 0 0 0 1.1814 3.3608 -0.0310 C 0 0 0 0 0 0 1.3676 1.9557 -0.0256 C 0 0 0 0 0 0 0.2577 1.0808 -0.0170 C 0 0 0 0 0 0 -1.0232 1.6580 -0.0065 C 0 0 0 0 0 0 -2.2654 1.0252 -0.0184 N 0 0 0 0 0 0 -3.2522 1.9269 -0.0347 C 0 0 0 0 0 0 -4.4468 1.6589 -0.1402 O 0 0 0 0 0 0 -3.0835 4.0795 -1.1447 O 0 0 0 0 0 0 -8.6584 7.0941 -0.2183 H 0 0 0 0 0 0 -8.3492 7.9568 1.3084 H 0 0 0 0 0 0 -8.0951 8.7610 -0.2359 H 0 0 0 0 0 0 -8.3044 5.6168 1.5940 H 0 0 0 0 0 0 -7.5576 3.5106 2.6083 H 0 0 0 0 0 0 -5.1850 2.8155 2.4791 H 0 0 0 0 0 0 -4.2692 6.4142 0.2762 H 0 0 0 0 0 0 -2.8425 3.5684 2.1705 H 0 0 0 0 0 0 -2.4811 5.0596 1.3584 H 0 0 0 0 0 0 -0.2732 4.9850 -0.0399 H 0 0 0 0 0 0 2.0412 4.0154 -0.0486 H 0 0 0 0 0 0 2.3687 1.5496 -0.0370 H 0 0 0 0 0 0 0.3958 0.0093 -0.0242 H 0 0 0 0 0 0 -2.3947 0.0295 -0.0887 H 0 0 0 0 0 0 -4.0315 4.0444 -1.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 20 35 1 0 0 0 M END > ZINC00805073 > 10_R_20_18_11_9 > 30.7406 > 7.54944e-05 > 1 > 10_R_20_18_11_9 > 10_R_20_18_11_9 > ZINC00805073-651 $$$$ ZINC00807065 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.6677 7.7844 -1.6395 C 0 0 0 0 0 0 -6.6219 6.9821 -0.8933 C 0 0 0 0 0 0 -6.8566 5.6262 -0.5870 C 0 0 0 0 0 0 -5.8863 4.8812 0.1111 C 0 0 0 0 0 0 -4.6677 5.4805 0.4940 C 0 0 0 0 0 0 -4.4491 6.8480 0.2124 C 0 0 0 0 0 0 -5.4185 7.5933 -0.4866 C 0 0 0 0 0 0 -3.6475 4.6809 1.2559 C 0 0 0 0 0 0 -3.9820 4.0867 2.2817 O 0 0 0 0 0 0 -2.2570 4.5770 0.8629 N 0 0 0 0 0 0 -1.1432 4.1533 1.5877 C 0 0 0 0 0 0 -0.9398 3.7086 2.9117 C 0 0 0 0 0 0 0.3592 3.3651 3.3358 C 0 0 0 0 0 0 1.4447 3.4680 2.4420 C 0 0 0 0 0 0 1.2371 3.9118 1.1191 C 0 0 0 0 0 0 -0.0562 4.2580 0.6731 C 0 0 0 0 0 0 -0.4748 4.7013 -0.5645 N 0 0 0 0 0 0 -1.7808 4.8479 -0.3912 C 0 0 0 0 0 0 -2.5397 5.2120 -1.4896 N 0 0 0 0 0 0 -8.3604 8.2458 -0.9353 H 0 0 0 0 0 0 -7.2047 8.5734 -2.2330 H 0 0 0 0 0 0 -8.2388 7.1473 -2.3156 H 0 0 0 0 0 0 -7.7838 5.1536 -0.8792 H 0 0 0 0 0 0 -6.0765 3.8446 0.3537 H 0 0 0 0 0 0 -3.5320 7.3272 0.5265 H 0 0 0 0 0 0 -5.2368 8.6367 -0.7030 H 0 0 0 0 0 0 -1.7762 3.6306 3.5922 H 0 0 0 0 0 0 0.5243 3.0215 4.3488 H 0 0 0 0 0 0 2.4404 3.2031 2.7716 H 0 0 0 0 0 0 2.0646 3.9884 0.4306 H 0 0 0 0 0 0 -2.0775 5.3987 -2.3677 H 0 0 0 0 0 0 -3.5289 5.4227 -1.4385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00807065 > 14.8077 > 8.05905e-05 > 1 > ZINC00807065-652 $$$$ ZINC00807065 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.6933 7.6925 -1.6279 C 0 0 0 0 0 0 -6.6160 6.9293 -0.8845 C 0 0 0 0 0 0 -6.8114 5.5723 -0.5568 C 0 0 0 0 0 0 -5.8165 4.8643 0.1450 C 0 0 0 0 0 0 -4.6127 5.5029 0.5095 C 0 0 0 0 0 0 -4.4323 6.8711 0.2055 C 0 0 0 0 0 0 -5.4272 7.5794 -0.4961 C 0 0 0 0 0 0 -3.5622 4.7414 1.2623 C 0 0 0 0 0 0 -3.8456 4.1519 2.3027 O 0 0 0 0 0 0 -2.1943 4.6500 0.7742 N 0 0 0 0 0 0 -1.1251 4.1842 1.5601 C 0 0 0 0 0 0 -1.0075 3.7528 2.8859 C 0 0 0 0 0 0 0.2691 3.3540 3.3342 C 0 0 0 0 0 0 1.3898 3.3919 2.4800 C 0 0 0 0 0 0 1.2770 3.8302 1.1420 C 0 0 0 0 0 0 0.0092 4.2203 0.7080 C 0 0 0 0 0 0 -1.7503 4.9377 -0.4859 C 0 0 0 0 0 0 -2.4488 5.3454 -1.5551 N 0 0 0 0 0 0 -8.4034 8.1244 -0.9220 H 0 0 0 0 0 0 -7.2647 8.5015 -2.2202 H 0 0 0 0 0 0 -8.2411 7.0356 -2.3045 H 0 0 0 0 0 0 -7.7302 5.0728 -0.8322 H 0 0 0 0 0 0 -5.9810 3.8274 0.4051 H 0 0 0 0 0 0 -3.5323 7.3846 0.5125 H 0 0 0 0 0 0 -5.2826 8.6265 -0.7240 H 0 0 0 0 0 0 -1.8554 3.7144 3.5594 H 0 0 0 0 0 0 0.3852 3.0115 4.3571 H 0 0 0 0 0 0 2.3540 3.0762 2.8639 H 0 0 0 0 0 0 2.1475 3.8517 0.5000 H 0 0 0 0 0 0 -2.0568 5.5248 -2.4696 H 0 0 0 0 0 0 -3.4451 5.5418 -1.4830 H 0 0 0 0 0 0 -0.4186 4.6886 -0.5404 N 0 3 0 0 0 0 0.1461 4.8159 -1.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 32 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00807065 > 47.2344 > 0.000113598 > 1 > ZINC00807065-653 $$$$ ZINC00807839 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.7167 -7.3410 0.6721 C 0 0 0 0 0 0 6.2656 -7.1287 0.4098 C 0 0 0 0 0 0 5.2214 -7.9712 0.1468 C 0 0 0 0 0 0 4.0743 -7.1443 -0.0110 C 0 0 0 0 0 0 4.4982 -5.8581 0.1663 C 0 0 0 0 0 0 5.8383 -5.8347 0.4247 O 0 0 0 0 0 0 3.8078 -4.5772 0.1300 C 0 0 0 0 0 0 4.4394 -3.4093 0.3397 N 0 0 0 0 0 0 5.4255 -3.3586 0.5340 H 0 0 0 0 0 0 3.5022 -2.4005 0.2358 C 0 0 0 0 0 0 3.5508 -1.0016 0.3484 C 0 0 0 0 0 0 2.3632 -0.2641 0.1761 C 0 0 0 0 0 0 1.1391 -0.9170 -0.1014 C 0 0 0 0 0 0 1.1164 -2.3314 -0.2162 C 0 0 0 0 0 0 2.2915 -3.0925 -0.0479 C 0 0 0 0 0 0 2.5017 -4.4597 -0.1132 N 0 0 0 0 0 0 -0.0048 -0.0854 -0.2692 N 0 0 0 0 0 0 -1.3066 -0.4092 -0.3754 C 0 0 0 0 0 0 -1.7603 -1.5492 -0.3328 O 0 0 0 0 0 0 -2.2640 0.7617 -0.5512 C 0 0 0 0 0 0 8.3232 -6.8281 -0.0744 H 0 0 0 0 0 0 7.9917 -6.9579 1.6548 H 0 0 0 0 0 0 7.9678 -8.4012 0.6407 H 0 0 0 0 0 0 5.2736 -9.0482 0.0764 H 0 0 0 0 0 0 3.0570 -7.4368 -0.2275 H 0 0 0 0 0 0 4.4806 -0.4983 0.5633 H 0 0 0 0 0 0 2.4037 0.8127 0.2646 H 0 0 0 0 0 0 0.2083 -2.8713 -0.4343 H 0 0 0 0 0 0 0.1820 0.9036 -0.2911 H 0 0 0 0 0 0 -2.0205 1.3246 -1.4520 H 0 0 0 0 0 0 -3.2892 0.4014 -0.6436 H 0 0 0 0 0 0 -2.2157 1.4288 0.3092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00807839 > -13.7689 > 8.45155e-05 > 1 > ZINC00807839-654 $$$$ ZINC00807839 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.7122 -7.3280 0.8129 C 0 0 0 0 0 0 6.2635 -7.1297 0.5219 C 0 0 0 0 0 0 5.2251 -7.9857 0.2830 C 0 0 0 0 0 0 4.0755 -7.1741 0.0739 C 0 0 0 0 0 0 4.4969 -5.8792 0.1965 C 0 0 0 0 0 0 5.8303 -5.8390 0.4730 O 0 0 0 0 0 0 3.8212 -4.5956 0.1090 C 0 0 0 0 0 0 4.4625 -3.4032 0.0643 N 0 0 0 0 0 0 5.4721 -3.3184 0.0742 H 0 0 0 0 0 0 3.4976 -2.3980 0.0109 C 0 0 0 0 0 0 3.6122 -1.0137 -0.0535 C 0 0 0 0 0 0 2.4077 -0.2783 -0.1021 C 0 0 0 0 0 0 1.1405 -0.9072 -0.0883 C 0 0 0 0 0 0 1.0476 -2.3214 0.0016 C 0 0 0 0 0 0 2.2364 -3.0401 0.0384 C 0 0 0 0 0 0 -0.0040 -0.0604 -0.1380 N 0 0 0 0 0 0 -1.2662 -0.3658 -0.4900 C 0 0 0 0 0 0 -1.6351 -1.4854 -0.8339 O 0 0 0 0 0 0 -2.2699 0.7783 -0.4565 C 0 0 0 0 0 0 7.9844 -6.8725 1.7653 H 0 0 0 0 0 0 7.9579 -8.3890 0.8677 H 0 0 0 0 0 0 8.3307 -6.8816 0.0339 H 0 0 0 0 0 0 5.2873 -9.0657 0.2624 H 0 0 0 0 0 0 3.0715 -7.5093 -0.1419 H 0 0 0 0 0 0 4.5667 -0.5054 -0.0731 H 0 0 0 0 0 0 2.4705 0.8011 -0.1629 H 0 0 0 0 0 0 0.0901 -2.8232 0.0310 H 0 0 0 0 0 0 0.1480 0.9166 0.0620 H 0 0 0 0 0 0 -1.9890 1.5596 -1.1628 H 0 0 0 0 0 0 -3.2631 0.4195 -0.7302 H 0 0 0 0 0 0 -2.3325 1.2100 0.5426 H 0 0 0 0 0 0 2.4780 -4.4135 0.1076 N 0 3 0 0 0 0 1.7968 -5.1614 0.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00807839 > 7.9437 > 9.01338e-05 > 1 > ZINC00807839-655 $$$$ ZINC00807839 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.7426 -7.3876 0.2087 C 0 0 0 0 0 0 6.2792 -7.1493 0.3524 C 0 0 0 0 0 0 5.2015 -7.9669 0.5474 C 0 0 0 0 0 0 4.0621 -7.1158 0.5982 C 0 0 0 0 0 0 4.5254 -5.8383 0.4421 C 0 0 0 0 0 0 5.8788 -5.8503 0.2787 O 0 0 0 0 0 0 3.8499 -4.5475 0.3756 C 0 0 0 0 0 0 4.4674 -3.3833 0.5910 N 0 0 0 0 0 0 1.9486 -5.2062 -0.1568 H 0 0 0 0 0 0 3.4644 -2.4528 0.4021 C 0 0 0 0 0 0 3.4894 -1.0475 0.4918 C 0 0 0 0 0 0 2.3209 -0.2945 0.2503 C 0 0 0 0 0 0 1.1018 -0.9289 -0.0854 C 0 0 0 0 0 0 1.0647 -2.3422 -0.1822 C 0 0 0 0 0 0 2.2353 -3.0805 0.0625 C 0 0 0 0 0 0 2.5475 -4.4275 0.0564 N 0 0 0 0 0 0 -0.0200 -0.0833 -0.3143 N 0 0 0 0 0 0 -1.3032 -0.3902 -0.5798 C 0 0 0 0 0 0 -1.7571 -1.5278 -0.6738 O 0 0 0 0 0 0 -2.2378 0.7968 -0.7689 C 0 0 0 0 0 0 8.2978 -6.8424 0.9721 H 0 0 0 0 0 0 7.9790 -8.4467 0.3090 H 0 0 0 0 0 0 8.0933 -7.0522 -0.7674 H 0 0 0 0 0 0 5.2300 -9.0430 0.6405 H 0 0 0 0 0 0 3.0307 -7.4002 0.7387 H 0 0 0 0 0 0 4.4180 -0.5624 0.7479 H 0 0 0 0 0 0 2.3768 0.7820 0.3288 H 0 0 0 0 0 0 0.1601 -2.8699 -0.4397 H 0 0 0 0 0 0 0.1705 0.9041 -0.2605 H 0 0 0 0 0 0 -1.9065 1.4170 -1.6017 H 0 0 0 0 0 0 -3.2495 0.4518 -0.9849 H 0 0 0 0 0 0 -2.2730 1.4049 0.1348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00807839 > -13.644 > 0.000123536 > 1 > ZINC00807839-656 $$$$ ZINC00818218 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.3949 -1.1654 0.5696 C 0 0 0 0 0 0 -6.1147 0.1297 1.0466 C 0 0 0 0 0 0 -4.7951 0.6219 1.0233 C 0 0 0 0 0 0 -3.7462 -0.1760 0.5228 C 0 0 0 0 0 0 -4.0309 -1.4770 0.0441 C 0 0 0 0 0 0 -5.3534 -1.9699 0.0679 C 0 0 0 0 0 0 -2.8963 -2.3049 -0.4854 C 0 0 0 0 0 0 -3.0845 -3.4472 -0.9162 O 0 0 0 0 0 0 -1.6771 -1.7164 -0.4638 N 0 0 0 0 0 0 -1.4846 -0.4050 0.0433 C 0 0 0 0 0 0 -2.4421 0.3383 0.5142 N 0 0 0 0 0 0 -0.0264 0.1062 0.0457 C 0 0 0 0 0 0 0.0757 1.6518 0.0800 C 0 0 0 0 0 0 1.5384 2.1262 0.0456 C 0 0 0 0 0 0 2.3445 1.5159 1.2021 C 0 0 0 0 0 0 2.2534 -0.0176 1.1922 C 0 0 0 0 0 0 0.7901 -0.4920 1.2163 C 0 0 0 0 0 0 -0.6094 -2.4635 -0.9853 N 0 0 0 0 0 0 -7.4076 -1.5421 0.5884 H 0 0 0 0 0 0 -6.9126 0.7475 1.4321 H 0 0 0 0 0 0 -4.5887 1.6164 1.3923 H 0 0 0 0 0 0 -5.5681 -2.9642 -0.2984 H 0 0 0 0 0 0 0.4458 -0.1962 -0.8891 H 0 0 0 0 0 0 -0.4665 2.0820 -0.7634 H 0 0 0 0 0 0 -0.4017 2.0411 0.9811 H 0 0 0 0 0 0 1.9937 1.8499 -0.9065 H 0 0 0 0 0 0 1.5772 3.2149 0.1004 H 0 0 0 0 0 0 1.9691 1.8989 2.1522 H 0 0 0 0 0 0 3.3875 1.8281 1.1355 H 0 0 0 0 0 0 2.7905 -0.4264 2.0490 H 0 0 0 0 0 0 2.7506 -0.4089 0.3034 H 0 0 0 0 0 0 0.3315 -0.2079 2.1650 H 0 0 0 0 0 0 0.7686 -1.5818 1.1858 H 0 0 0 0 0 0 -0.8912 -3.4443 -0.9550 H 0 0 0 0 0 0 -0.4936 -2.2205 -1.9666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00818218 > 28.8084 > 0.000117482 > 1 > ZINC00818218-657 $$$$ ZINC00819023 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.1529 7.2750 1.3786 C 0 0 0 0 0 0 -3.7016 7.0561 0.0634 C 0 0 0 0 0 0 -3.2899 5.7699 -0.3350 C 0 0 0 0 0 0 -3.3219 4.6934 0.5780 C 0 0 0 0 0 0 -3.7833 4.9194 1.8921 C 0 0 0 0 0 0 -4.1951 6.2052 2.2925 C 0 0 0 0 0 0 -2.8942 3.3599 0.1722 C 0 0 0 0 0 0 -3.6118 2.1913 0.0483 C 0 0 0 0 0 0 -2.7654 1.1658 -0.3662 N 0 0 0 0 0 0 -1.5844 1.7503 -0.4673 C 0 0 0 0 0 0 -1.5707 3.0567 -0.1478 N 0 0 0 0 0 0 -0.4213 3.9519 -0.1039 C 0 0 0 0 0 0 0.0157 4.4199 -1.5001 C 0 0 1 0 0 0 -0.8333 4.8366 -2.0450 H 0 0 0 0 0 0 1.1614 5.4290 -1.4859 C 0 0 0 0 0 0 1.8308 5.2357 -2.8400 C 0 0 0 0 0 0 1.2336 3.9310 -3.3735 C 0 0 0 0 0 0 0.5711 3.3550 -2.2567 O 0 0 0 0 0 0 -0.4407 1.0964 -0.8665 N 0 0 0 0 0 0 -4.4708 8.2608 1.6850 H 0 0 0 0 0 0 -3.6762 7.8745 -0.6414 H 0 0 0 0 0 0 -2.9568 5.6112 -1.3504 H 0 0 0 0 0 0 -3.8184 4.1055 2.6028 H 0 0 0 0 0 0 -4.5445 6.3703 3.3014 H 0 0 0 0 0 0 -4.6637 2.0162 0.2187 H 0 0 0 0 0 0 -0.6666 4.8115 0.5195 H 0 0 0 0 0 0 0.3967 3.4361 0.3998 H 0 0 0 0 0 0 0.8150 6.4502 -1.3233 H 0 0 0 0 0 0 1.8689 5.1847 -0.6923 H 0 0 0 0 0 0 2.9132 5.1619 -2.7284 H 0 0 0 0 0 0 1.6196 6.0625 -3.5190 H 0 0 0 0 0 0 1.9890 3.2561 -3.7773 H 0 0 0 0 0 0 0.5040 4.1341 -4.1592 H 0 0 0 0 0 0 -0.5716 0.1903 -1.2877 H 0 0 0 0 0 0 0.2576 1.6851 -1.3117 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00819023 > 13_R_18_12_15_14 > -0.377963 > 8.94314e-05 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC00819023-658 $$$$ ZINC00819023 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.2640 7.2592 1.3862 C 0 0 0 0 0 0 -3.7801 7.0657 0.0794 C 0 0 0 0 0 0 -3.3198 5.7964 -0.3204 C 0 0 0 0 0 0 -3.3350 4.7087 0.5807 C 0 0 0 0 0 0 -3.8296 4.9127 1.8875 C 0 0 0 0 0 0 -4.2898 6.1813 2.2901 C 0 0 0 0 0 0 -2.8531 3.3838 0.1680 C 0 0 0 0 0 0 -3.5949 2.2370 0.0467 C 0 0 0 0 0 0 -1.4866 1.7802 -0.4640 C 0 0 0 0 0 0 -1.5471 3.0839 -0.1373 N 0 0 0 0 0 0 -0.3751 3.9767 -0.0885 C 0 0 0 0 0 0 0.0348 4.4971 -1.4745 C 0 0 1 0 0 0 -0.7800 5.0645 -1.9273 H 0 0 0 0 0 0 1.3098 5.3381 -1.4766 C 0 0 0 0 0 0 1.8767 5.1335 -2.8752 C 0 0 0 0 0 0 1.0542 3.9806 -3.4552 C 0 0 0 0 0 0 0.3738 3.4247 -2.3363 O 0 0 0 0 0 0 -0.4017 1.0990 -0.8310 N 0 0 0 0 0 0 -4.6188 8.2334 1.6943 H 0 0 0 0 0 0 -3.7676 7.8935 -0.6163 H 0 0 0 0 0 0 -2.9644 5.6670 -1.3323 H 0 0 0 0 0 0 -3.8544 4.0996 2.5993 H 0 0 0 0 0 0 -4.6637 6.3314 3.2937 H 0 0 0 0 0 0 -4.6504 2.0577 0.2054 H 0 0 0 0 0 0 -0.6021 4.8102 0.5770 H 0 0 0 0 0 0 0.4454 3.4279 0.3758 H 0 0 0 0 0 0 1.1194 6.3876 -1.2477 H 0 0 0 0 0 0 2.0213 4.9610 -0.7405 H 0 0 0 0 0 0 2.9368 4.8801 -2.8281 H 0 0 0 0 0 0 1.7777 6.0286 -3.4909 H 0 0 0 0 0 0 1.6716 3.2349 -3.9573 H 0 0 0 0 0 0 0.3228 4.3544 -4.1738 H 0 0 0 0 0 0 -0.4090 0.1338 -1.1315 H 0 0 0 0 0 0 0.4348 1.5967 -1.1279 H 0 0 0 0 0 0 -2.7138 1.2611 -0.3458 N 0 3 0 0 0 0 -2.9575 0.2943 -0.5233 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 24 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 35 2 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 17 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 1 0 0 0 16 31 1 0 0 0 16 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 > ZINC00819023 > 12_R_17_11_14_13 > 36.5543 > 7.90252e-05 > 1 > 12_R_17_11_14_13 > 12_R_17_11_14_13 > ZINC00819023-659 $$$$ ZINC00840948 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.4350 3.2049 3.1859 C 0 0 0 0 0 0 -2.2839 2.4741 2.5804 C 0 0 0 0 0 0 -2.1279 1.8243 1.3880 C 0 0 0 0 0 0 -0.7971 1.3163 1.3732 C 0 0 0 0 0 0 -0.1624 1.6378 2.4896 N 0 0 0 0 0 0 -1.0669 2.3364 3.2111 N 0 0 0 0 0 0 -0.8363 2.7104 4.1218 H 0 0 0 0 0 0 -0.0843 0.5273 0.3157 C 0 0 0 0 0 0 -3.1016 1.6827 0.3551 N 0 0 0 0 0 0 -3.5047 2.7978 -0.3091 C 0 0 0 0 0 0 -3.0846 3.9276 -0.0411 O 0 0 0 0 0 0 -4.5169 2.6505 -1.4169 C 0 0 0 0 0 0 -4.9743 3.7754 -2.1426 C 0 0 0 0 0 0 -5.9158 3.6539 -3.1771 C 0 0 0 0 0 0 -6.4225 2.3889 -3.5080 C 0 0 0 0 0 0 -5.9975 1.2395 -2.8146 C 0 0 0 0 0 0 -5.0429 1.3856 -1.7698 C 0 0 0 0 0 0 -4.5733 0.2731 -1.0328 C 0 0 0 0 0 0 -5.0877 -1.0005 -1.3711 C 0 0 0 0 0 0 -6.0301 -1.1674 -2.3985 C 0 0 0 0 0 0 -6.4801 -0.0487 -3.1145 C 0 0 0 0 0 0 -3.5620 0.4354 0.0736 C 0 0 0 0 0 0 -3.1939 -0.5703 0.6873 O 0 0 0 0 0 0 -3.4659 4.2337 2.8262 H 0 0 0 0 0 0 -4.3780 2.7274 2.9200 H 0 0 0 0 0 0 -3.3651 3.2251 4.2732 H 0 0 0 0 0 0 -0.3393 -0.5299 0.3866 H 0 0 0 0 0 0 0.9976 0.6169 0.4145 H 0 0 0 0 0 0 -0.3560 0.8730 -0.6809 H 0 0 0 0 0 0 -4.5915 4.7574 -1.8995 H 0 0 0 0 0 0 -6.2475 4.5302 -3.7157 H 0 0 0 0 0 0 -7.1465 2.3004 -4.3051 H 0 0 0 0 0 0 -4.7502 -1.8725 -0.8273 H 0 0 0 0 0 0 -6.4063 -2.1523 -2.6360 H 0 0 0 0 0 0 -7.2053 -0.1823 -3.9042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC00840948 > 13.0018 > 0.000131237 > 1 > ZINC00840948-660 $$$$ ZINC00843007 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4020 3.6676 0.1529 C 0 0 0 0 0 0 1.3044 2.2445 0.4738 N 0 0 0 0 0 0 2.2504 1.5800 1.1854 C 0 0 0 0 0 0 3.3258 2.2586 1.8078 C 0 0 0 0 0 0 4.2731 1.5519 2.5726 C 0 0 0 0 0 0 4.1599 0.1585 2.7234 C 0 0 0 0 0 0 3.1002 -0.5275 2.1020 C 0 0 0 0 0 0 2.1448 0.1740 1.3323 C 0 0 0 0 0 0 1.0448 -0.5764 0.6331 C 0 0 0 0 0 0 1.0190 -1.8111 0.6363 O 0 0 0 0 0 0 0.1528 0.1845 -0.0365 N 0 0 0 0 0 0 -0.0048 1.6283 0.2118 C 0 0 1 0 0 0 -0.3746 2.0671 -0.7164 H 0 0 0 0 0 0 -1.0442 1.9025 1.3004 C 0 0 0 0 0 0 -2.3857 2.1414 0.9286 C 0 0 0 0 0 0 -3.3674 2.3822 1.9093 C 0 0 0 0 0 0 -3.0158 2.3824 3.2719 C 0 0 0 0 0 0 -1.6840 2.1397 3.6531 C 0 0 0 0 0 0 -0.7023 1.8987 2.6726 C 0 0 0 0 0 0 -1.3524 2.1381 4.9750 O 0 0 0 0 0 0 -0.8771 -0.4534 -0.8611 C 0 0 0 0 0 0 1.3195 4.2672 1.0604 H 0 0 0 0 0 0 2.3582 3.8898 -0.3225 H 0 0 0 0 0 0 0.6160 3.9949 -0.5285 H 0 0 0 0 0 0 3.4368 3.3285 1.7209 H 0 0 0 0 0 0 5.0874 2.0815 3.0451 H 0 0 0 0 0 0 4.8880 -0.3860 3.3080 H 0 0 0 0 0 0 3.0244 -1.6009 2.2082 H 0 0 0 0 0 0 -2.6692 2.1406 -0.1139 H 0 0 0 0 0 0 -4.3915 2.5656 1.6189 H 0 0 0 0 0 0 -3.7674 2.5663 4.0259 H 0 0 0 0 0 0 0.3163 1.7118 2.9735 H 0 0 0 0 0 0 -0.4405 1.9484 5.1321 H 0 0 0 0 0 0 -0.4329 -1.1872 -1.5354 H 0 0 0 0 0 0 -1.5956 -0.9716 -0.2245 H 0 0 0 0 0 0 -1.4255 0.2622 -1.4729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00843007 > 12_S_11_2_14_13 > 2.15021 > 0.000119298 > 1 > 12_S_11_2_14_13 > 12_S_11_2_14_13 > ZINC00843007-661 $$$$ ZINC00854532 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 5.6651 1.4735 -6.5542 C 0 0 0 0 0 0 5.5121 2.1276 -5.3034 O 0 0 0 0 0 0 4.2522 2.1843 -4.7490 C 0 0 0 0 0 0 3.0847 1.6440 -5.3619 C 0 0 0 0 0 0 1.8241 1.7408 -4.7309 C 0 0 0 0 0 0 1.7512 2.3862 -3.4856 C 0 0 0 0 0 0 2.8812 2.9130 -2.8779 C 0 0 0 0 0 0 4.1426 2.8232 -3.4925 C 0 0 0 0 0 0 2.5639 3.5318 -1.5406 C 0 0 0 0 0 0 1.0122 3.4493 -1.4138 C 0 0 1 0 0 0 0.6090 4.4480 -1.5751 H 0 0 0 0 0 0 0.5793 2.6159 -2.6400 C 0 0 0 0 0 0 -0.5735 2.2456 -2.8603 O 0 0 0 0 0 0 0.5032 2.9236 -0.0392 C 0 0 1 0 0 0 -0.9954 3.0422 0.1432 C 0 0 0 0 0 0 -1.7884 4.2031 0.1104 C 0 0 0 0 0 0 -3.1805 4.0618 0.3122 C 0 0 0 0 0 0 -3.7514 2.7856 0.5453 C 0 0 0 0 0 0 -2.9410 1.6284 0.5855 C 0 0 0 0 0 0 -1.5613 1.7959 0.3817 C 0 0 0 0 0 0 -0.5543 0.8307 0.3872 N 0 0 0 0 0 0 0.6377 1.3887 0.1552 C 0 0 0 0 0 0 1.7069 0.7865 0.1442 O 0 0 0 0 0 0 1.1819 3.6041 1.0047 O 0 0 0 0 0 0 5.0868 1.9678 -7.3359 H 0 0 0 0 0 0 6.7135 1.5053 -6.8505 H 0 0 0 0 0 0 5.3715 0.4246 -6.4941 H 0 0 0 0 0 0 3.1303 1.1479 -6.3189 H 0 0 0 0 0 0 0.9355 1.3321 -5.1903 H 0 0 0 0 0 0 5.0204 3.2306 -3.0123 H 0 0 0 0 0 0 2.9110 4.5640 -1.4974 H 0 0 0 0 0 0 3.0758 2.9705 -0.7579 H 0 0 0 0 0 0 -1.3434 5.1722 -0.0635 H 0 0 0 0 0 0 -3.8156 4.9359 0.2877 H 0 0 0 0 0 0 -4.8178 2.6967 0.6950 H 0 0 0 0 0 0 -3.3728 0.6546 0.7659 H 0 0 0 0 0 0 -0.7123 -0.1527 0.5363 H 0 0 0 0 0 0 0.9696 3.1521 1.8081 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 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 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 17 34 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 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 24 38 1 0 0 0 M END > ZINC00854532 > 10_R_12_14_9_11 > 14_R_24_22_15_10 > 37.52 > 0.000105515 > 1 > 10_R_12_14_9_11 > 14_R_24_22_15_10 > 10_R_12_14_9_11 > 14_R_24_22_15_10 > ZINC00854532-662 $$$$ ZINC00854533 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.3042 3.7955 -0.5696 C 0 0 0 0 0 0 5.6670 2.5275 -0.5248 O 0 0 0 0 0 0 4.3114 2.4891 -0.2823 C 0 0 0 0 0 0 3.5008 3.6456 -0.0925 C 0 0 0 0 0 0 2.1143 3.5265 0.1525 C 0 0 0 0 0 0 1.5553 2.2389 0.2010 C 0 0 0 0 0 0 2.3349 1.1059 0.0210 C 0 0 0 0 0 0 3.7159 1.2082 -0.2221 C 0 0 0 0 0 0 1.5245 -0.1592 0.1417 C 0 0 0 0 0 0 0.0489 0.3182 0.3009 C 0 0 2 0 0 0 -0.4651 0.1385 -0.6422 H 0 0 0 0 0 0 0.1633 1.8527 0.4339 C 0 0 0 0 0 0 -0.7820 2.6052 0.6674 O 0 0 0 0 0 0 -0.7403 -0.3911 1.4406 C 0 0 2 0 0 0 -2.2199 -0.0692 1.4508 C 0 0 0 0 0 0 -3.1675 -0.2911 0.4356 C 0 0 0 0 0 0 -4.5051 0.0956 0.6803 C 0 0 0 0 0 0 -4.8732 0.6839 1.9161 C 0 0 0 0 0 0 -3.9123 0.8920 2.9314 C 0 0 0 0 0 0 -2.5905 0.4994 2.6632 C 0 0 0 0 0 0 -1.4707 0.5799 3.4909 N 0 0 0 0 0 0 -0.3885 0.0990 2.8716 C 0 0 0 0 0 0 0.7274 0.0065 3.3738 O 0 0 0 0 0 0 -0.5419 -1.7930 1.3476 O 0 0 0 0 0 0 5.9043 4.4142 -1.3740 H 0 0 0 0 0 0 6.2053 4.3251 0.3789 H 0 0 0 0 0 0 7.3684 3.6563 -0.7594 H 0 0 0 0 0 0 3.9206 4.6388 -0.1295 H 0 0 0 0 0 0 1.4947 4.3999 0.2982 H 0 0 0 0 0 0 4.3194 0.3222 -0.3563 H 0 0 0 0 0 0 1.8744 -0.7252 1.0060 H 0 0 0 0 0 0 1.6458 -0.7847 -0.7426 H 0 0 0 0 0 0 -2.8781 -0.7443 -0.5015 H 0 0 0 0 0 0 -5.2542 -0.0583 -0.0835 H 0 0 0 0 0 0 -5.9000 0.9753 2.0842 H 0 0 0 0 0 0 -4.1904 1.3374 3.8756 H 0 0 0 0 0 0 -1.4812 0.9593 4.4238 H 0 0 0 0 0 0 -0.8966 -2.1717 2.1385 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 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 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 17 34 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 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 24 38 1 0 0 0 M END > ZINC00854533 > 10_S_12_14_9_11 > 14_S_24_22_15_10 > 37.52 > 8.42338e-05 > 1 > 10_S_12_14_9_11 > 14_S_24_22_15_10 > 10_S_12_14_9_11 > 14_S_24_22_15_10 > ZINC00854533-663 $$$$ ZINC00859967 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.3019 3.2609 0.2824 C 0 0 0 0 0 0 7.8120 2.9246 0.2016 C 0 0 0 0 0 0 7.0807 4.1416 0.2122 O 0 0 0 0 0 0 5.7003 4.0887 0.1837 C 0 0 0 0 0 0 4.9725 2.8801 0.0816 C 0 0 0 0 0 0 3.5681 2.8900 0.0534 C 0 0 0 0 0 0 2.8458 4.0985 0.1341 C 0 0 0 0 0 0 3.5620 5.3204 0.2358 C 0 0 0 0 0 0 4.9851 5.3087 0.2580 C 0 0 0 0 0 0 5.6922 6.5290 0.3586 C 0 0 0 0 0 0 5.0054 7.7535 0.4406 C 0 0 0 0 0 0 3.6007 7.7694 0.4257 C 0 0 0 0 0 0 2.8846 6.5622 0.3253 C 0 0 0 0 0 0 1.3694 4.0758 0.0805 C 0 0 0 0 0 0 0.5063 3.3098 0.7829 C 0 0 0 0 0 0 0.7785 2.3700 1.8533 C 0 0 0 0 0 0 1.8352 2.0227 2.3723 O 0 0 0 0 0 0 -0.4294 1.9240 2.1966 N 0 0 0 0 0 0 -1.4181 2.4673 1.4870 C 0 0 0 0 0 0 -2.6140 2.2329 1.6035 O 0 0 0 0 0 0 -0.8628 3.3147 0.6264 N 0 0 0 0 0 0 9.9081 2.3551 0.2773 H 0 0 0 0 0 0 9.6088 3.8761 -0.5636 H 0 0 0 0 0 0 9.5275 3.8111 1.1961 H 0 0 0 0 0 0 7.5302 2.3020 1.0523 H 0 0 0 0 0 0 7.6116 2.3675 -0.7149 H 0 0 0 0 0 0 5.4669 1.9234 0.0219 H 0 0 0 0 0 0 3.0461 1.9485 -0.0319 H 0 0 0 0 0 0 6.7724 6.5336 0.3760 H 0 0 0 0 0 0 5.5585 8.6783 0.5189 H 0 0 0 0 0 0 3.0711 8.7086 0.4942 H 0 0 0 0 0 0 1.8069 6.6137 0.3257 H 0 0 0 0 0 0 0.9491 4.7173 -0.6794 H 0 0 0 0 0 0 -0.5809 1.2487 2.9255 H 0 0 0 0 0 0 -1.3589 3.8778 -0.0451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00859967 > 0.343374 > 7.14969e-05 > 1 > ZINC00859967-664 $$$$ ZINC00895707 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.4073 3.6213 0.1002 C 0 0 0 0 0 0 7.3632 3.9318 1.0112 O 0 0 0 0 0 0 6.1734 3.2479 0.8933 C 0 0 0 0 0 0 5.1622 3.5639 1.8219 C 0 0 0 0 0 0 3.9130 2.9155 1.7784 C 0 0 0 0 0 0 3.6579 1.9319 0.8014 C 0 0 0 0 0 0 4.6619 1.6150 -0.1372 C 0 0 0 0 0 0 5.9115 2.2639 -0.0922 C 0 0 0 0 0 0 2.2997 1.2526 0.7440 C 0 0 1 0 0 0 1.9489 1.1383 1.7723 H 0 0 0 0 0 0 1.3013 2.0981 -0.0536 C 0 0 0 0 0 0 -0.0637 1.4254 -0.0506 C 0 0 0 0 0 0 -1.0874 2.1135 -0.0601 O 0 0 0 0 0 0 -0.0524 -0.0642 -0.0652 C 0 0 0 0 0 0 -1.2426 -0.8339 -0.1834 C 0 0 0 0 0 0 -1.1687 -2.2406 -0.2249 C 0 0 0 0 0 0 0.0768 -2.8930 -0.1532 C 0 0 0 0 0 0 1.2549 -2.1356 -0.0280 C 0 0 0 0 0 0 1.1997 -0.7291 0.0319 C 0 0 0 0 0 0 2.3890 -0.0468 0.1667 O 0 0 0 0 0 0 0.1524 -4.2552 -0.2008 O 0 0 0 0 0 0 -2.4836 -0.2618 -0.2675 O 0 0 0 0 0 0 9.2782 4.2356 0.3284 H 0 0 0 0 0 0 8.7104 2.5766 0.1821 H 0 0 0 0 0 0 8.1147 3.8341 -0.9289 H 0 0 0 0 0 0 5.3511 4.3142 2.5759 H 0 0 0 0 0 0 3.1530 3.1768 2.5001 H 0 0 0 0 0 0 4.4775 0.8683 -0.8963 H 0 0 0 0 0 0 6.6523 1.9878 -0.8266 H 0 0 0 0 0 0 1.6368 2.2194 -1.0831 H 0 0 0 0 0 0 1.2086 3.0932 0.3810 H 0 0 0 0 0 0 -2.0817 -2.8105 -0.3182 H 0 0 0 0 0 0 2.2100 -2.6373 0.0329 H 0 0 0 0 0 0 -0.6865 -4.6823 -0.2855 H 0 0 0 0 0 0 -2.4525 0.6898 -0.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00895707 > 9_R_20_6_11_10 > 25.3252 > 0.000118181 > 1 > 9_R_20_6_11_10 > 9_R_20_6_11_10 > ZINC00895707-665 $$$$ ZINC00899890 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.7020 1.0165 3.3380 C 0 0 0 0 0 0 1.1318 0.9083 2.0432 O 0 0 0 0 0 0 1.8233 1.4373 0.9708 C 0 0 0 0 0 0 1.2433 1.2466 -0.3046 C 0 0 0 0 0 0 1.8563 1.7391 -1.4787 C 0 0 0 0 0 0 3.0786 2.4377 -1.4019 C 0 0 0 0 0 0 3.6468 2.6246 -0.1303 C 0 0 0 0 0 0 3.0477 2.1529 1.0314 C 0 0 0 0 0 0 3.7880 2.4644 2.1427 O 0 0 0 0 0 0 4.8040 3.3995 1.7470 C 0 0 2 0 0 0 4.4211 4.3895 1.9999 H 0 0 0 0 0 0 4.9330 3.2998 0.2112 C 0 0 1 0 0 0 4.9869 4.2944 -0.2325 H 0 0 0 0 0 0 6.1622 2.4764 -0.2013 C 0 0 0 0 0 0 7.3417 3.0108 0.3871 O 0 0 0 0 0 0 7.3249 3.0591 1.7623 C 0 0 0 0 0 0 6.1168 3.2085 2.4865 C 0 0 0 0 0 0 6.1389 3.2328 3.8959 C 0 0 0 0 0 0 7.3603 3.1201 4.5879 C 0 0 0 0 0 0 8.5653 2.9925 3.8688 C 0 0 0 0 0 0 8.5451 2.9666 2.4608 C 0 0 0 0 0 0 9.7550 2.8917 4.5281 O 0 0 0 0 0 0 0.0656 0.5681 -0.3841 O 0 0 0 0 0 0 1.0543 0.5169 4.0580 H 0 0 0 0 0 0 2.6790 0.5338 3.3872 H 0 0 0 0 0 0 1.7922 2.0583 3.6481 H 0 0 0 0 0 0 1.3865 1.5739 -2.4374 H 0 0 0 0 0 0 3.5604 2.8109 -2.2939 H 0 0 0 0 0 0 6.2699 2.4662 -1.2860 H 0 0 0 0 0 0 6.0533 1.4368 0.1145 H 0 0 0 0 0 0 5.2152 3.3450 4.4446 H 0 0 0 0 0 0 7.3604 3.1409 5.6678 H 0 0 0 0 0 0 9.4694 2.8631 1.9115 H 0 0 0 0 0 0 9.6769 2.9082 5.4691 H 0 0 0 0 0 0 -0.1911 0.3150 0.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00899890 > 10_R_9_17_12_11 > 12_R_10_14_7_13 > 24.2246 > 7.74169e-05 > 1 > 10_R_9_17_12_11 > 12_R_10_14_7_13 > 10_R_9_17_12_11 > 12_R_10_14_7_13 > ZINC00899890-666 $$$$ ZINC00902004 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 2.4202 -0.0945 -0.1138 C 0 0 0 0 0 0 1.1863 -0.7801 -0.0666 C 0 0 0 0 0 0 0.0123 -0.0104 0.0063 C 0 0 0 0 0 0 0.0416 1.3747 0.0357 C 0 0 0 0 0 0 1.2622 2.0696 -0.0196 C 0 0 0 0 0 0 2.4597 1.3201 -0.0929 C 0 0 0 0 0 0 3.6669 1.9530 -0.1447 O 0 0 0 0 0 0 -1.2073 1.9272 0.1097 O 0 0 0 0 0 0 -2.1300 0.8562 0.3790 C 0 0 2 0 0 0 -2.3155 0.8806 1.4540 H 0 0 0 0 0 0 -1.4072 -0.4696 0.0369 C 0 0 1 0 0 0 -1.5662 -1.2054 0.8256 H 0 0 0 0 0 0 -1.8745 -1.0381 -1.3111 C 0 0 0 0 0 0 -3.2883 -1.1931 -1.3247 O 0 0 0 0 0 0 -3.9932 -0.0310 -1.1090 C 0 0 0 0 0 0 -3.4679 1.0224 -0.3212 C 0 0 0 0 0 0 -4.2123 2.2060 -0.1416 C 0 0 0 0 0 0 -5.4828 2.3416 -0.7340 C 0 0 0 0 0 0 -6.0160 1.2864 -1.5005 C 0 0 0 0 0 0 -5.2734 0.1036 -1.6823 C 0 0 0 0 0 0 -7.2492 1.4030 -2.0713 O 0 0 0 0 0 0 3.3430 -0.6538 -0.1711 H 0 0 0 0 0 0 1.1503 -1.8593 -0.0913 H 0 0 0 0 0 0 1.2677 3.1490 -0.0024 H 0 0 0 0 0 0 3.6031 2.8954 -0.1347 H 0 0 0 0 0 0 -1.5869 -0.3747 -2.1293 H 0 0 0 0 0 0 -1.4013 -2.0008 -1.5053 H 0 0 0 0 0 0 -3.8068 3.0080 0.4580 H 0 0 0 0 0 0 -6.0402 3.2549 -0.5866 H 0 0 0 0 0 0 -5.6815 -0.7019 -2.2750 H 0 0 0 0 0 0 -7.6713 2.2321 -1.9087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00902004 > 9_R_8_16_11_10 > 11_R_9_13_3_12 > 23.3284 > 0.000115326 > 1 > 9_R_8_16_11_10 > 11_R_9_13_3_12 > 9_R_8_16_11_10 > 11_R_9_13_3_12 > ZINC00902004-667 $$$$ ZINC00911885 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9592 -2.5243 0.5328 C 0 0 0 0 0 0 1.8369 -1.4225 0.5586 C 0 0 0 0 0 0 1.4448 -0.2260 -0.0606 C 0 0 0 0 0 0 0.1848 -0.0983 -0.7171 C 0 0 0 0 0 0 -0.6760 -1.2151 -0.7307 C 0 0 0 0 0 0 -0.3057 -2.4286 -0.1032 C 0 0 0 0 0 0 -1.2312 -3.5078 -0.1775 N 0 0 0 0 0 0 -1.2732 -4.6619 0.5141 C 0 0 0 0 0 0 -0.4743 -4.9857 1.3911 O 0 0 0 0 0 0 -2.4287 -5.6110 0.1617 C 0 0 0 0 0 0 -3.3455 -5.8399 1.3827 C 0 0 0 0 0 0 -4.4950 -6.8077 1.0518 C 0 0 0 0 0 0 -3.9580 -8.1452 0.5178 C 0 0 0 0 0 0 -3.0381 -7.9323 -0.6950 C 0 0 0 0 0 0 -1.8924 -6.9616 -0.3596 C 0 0 0 0 0 0 0.0206 1.1684 -1.2565 N 0 0 0 0 0 0 1.1609 1.7620 -0.9163 C 0 0 0 0 0 0 2.0351 1.0148 -0.2226 N 0 0 0 0 0 0 2.9350 1.3289 0.1025 H 0 0 0 0 0 0 1.2805 -3.4411 1.0076 H 0 0 0 0 0 0 2.7938 -1.5079 1.0493 H 0 0 0 0 0 0 -1.6249 -1.1018 -1.2284 H 0 0 0 0 0 0 -1.9943 -3.3840 -0.8219 H 0 0 0 0 0 0 -3.0258 -5.1561 -0.6299 H 0 0 0 0 0 0 -2.7622 -6.2415 2.2137 H 0 0 0 0 0 0 -3.7523 -4.8892 1.7300 H 0 0 0 0 0 0 -5.1558 -6.3551 0.3113 H 0 0 0 0 0 0 -5.1021 -6.9804 1.9414 H 0 0 0 0 0 0 -4.7877 -8.7993 0.2470 H 0 0 0 0 0 0 -3.4072 -8.6584 1.3076 H 0 0 0 0 0 0 -3.6183 -7.5419 -1.5321 H 0 0 0 0 0 0 -2.6296 -8.8890 -1.0232 H 0 0 0 0 0 0 -1.2728 -6.8032 -1.2434 H 0 0 0 0 0 0 -1.2411 -7.4157 0.3899 H 0 0 0 0 0 0 1.3662 2.7891 -1.1871 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC00911885 > 9.00524 > 8.81277e-05 > 1 > ZINC00911885-668 $$$$ ZINC00968611 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.8109 6.2062 0.1845 C 0 0 0 0 0 0 -6.6516 5.3236 -0.1215 C 0 0 0 0 0 0 -5.3708 5.2667 0.3493 C 0 0 0 0 0 0 -4.8078 4.1817 -0.3791 C 0 0 0 0 0 0 -5.6669 3.6293 -1.2129 N 0 0 0 0 0 0 -6.8528 4.3558 -1.0552 O 0 0 0 0 0 0 -3.4927 3.6856 -0.2788 N 0 0 0 0 0 0 -2.4875 4.1036 0.5035 C 0 0 0 0 0 0 -2.5470 5.0546 1.2824 O 0 0 0 0 0 0 -1.2227 3.3030 0.3434 C 0 0 0 0 0 0 -1.3085 1.8948 0.4573 C 0 0 0 0 0 0 -0.1659 1.0862 0.3312 C 0 0 0 0 0 0 1.0847 1.6771 0.0912 C 0 0 0 0 0 0 1.1973 3.0766 -0.0220 C 0 0 0 0 0 0 0.0485 3.9072 0.1044 C 0 0 0 0 0 0 0.2206 5.3096 -0.0316 C 0 0 0 0 0 0 1.4910 5.8654 -0.2744 C 0 0 0 0 0 0 2.6161 5.0315 -0.3904 C 0 0 0 0 0 0 2.4677 3.6392 -0.2650 C 0 0 0 0 0 0 -8.1361 6.7371 -0.7101 H 0 0 0 0 0 0 -8.6521 5.6206 0.5551 H 0 0 0 0 0 0 -7.5506 6.9448 0.9424 H 0 0 0 0 0 0 -4.9115 5.8998 1.0943 H 0 0 0 0 0 0 -3.2826 2.9133 -0.8883 H 0 0 0 0 0 0 -2.2585 1.4213 0.6626 H 0 0 0 0 0 0 -0.2465 0.0127 0.4259 H 0 0 0 0 0 0 1.9594 1.0500 -0.0027 H 0 0 0 0 0 0 -0.6118 5.9922 0.0494 H 0 0 0 0 0 0 1.6001 6.9360 -0.3698 H 0 0 0 0 0 0 3.5910 5.4586 -0.5755 H 0 0 0 0 0 0 3.3368 3.0043 -0.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00968611 > -3.26372 > 8.66311e-05 > 1 > ZINC00968611-669 $$$$ ZINC00972008 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.0837 7.8333 0.4257 C 0 0 0 0 0 0 5.5676 6.9150 -0.6766 C 0 0 0 0 0 0 5.6357 7.2969 -1.8437 O 0 0 0 0 0 0 5.0033 5.5939 -0.2750 C 0 0 0 0 0 0 4.9333 5.1873 1.0786 C 0 0 0 0 0 0 4.3944 3.9315 1.4194 C 0 0 0 0 0 0 3.9142 3.0692 0.4159 C 0 0 0 0 0 0 3.9796 3.4597 -0.9402 C 0 0 0 0 0 0 4.5265 4.7168 -1.2755 C 0 0 0 0 0 0 3.5139 2.5152 -2.0430 C 0 0 2 0 0 0 4.4033 2.2595 -2.6203 H 0 0 0 0 0 0 2.5268 3.0951 -3.0249 C 0 0 0 0 0 0 1.5635 2.2316 -3.3410 C 0 0 0 0 0 0 1.6978 0.9268 -2.6014 C 0 0 0 0 0 0 2.8321 1.1961 -1.5709 C 0 0 2 0 0 0 3.5826 0.4085 -1.6511 H 0 0 0 0 0 0 2.3940 1.2126 -0.0766 C 0 0 1 0 0 0 2.4064 0.1729 0.2525 H 0 0 0 0 0 0 3.3746 1.8880 0.7554 N 0 0 0 0 0 0 0.9733 1.7057 0.1889 C 0 0 0 0 0 0 -0.0252 0.8028 0.5995 C 0 0 0 0 0 0 -1.3182 1.2923 0.8500 C 0 0 0 0 0 0 -1.6541 2.5893 0.7218 N 0 0 0 0 0 0 -0.6959 3.4539 0.3378 C 0 0 0 0 0 0 0.6245 3.0642 0.0654 C 0 0 0 0 0 0 6.8897 7.3495 0.9764 H 0 0 0 0 0 0 6.4691 8.7565 -0.0067 H 0 0 0 0 0 0 5.2798 8.0868 1.1159 H 0 0 0 0 0 0 5.2874 5.8245 1.8747 H 0 0 0 0 0 0 4.3452 3.6402 2.4584 H 0 0 0 0 0 0 4.5893 5.0086 -2.3145 H 0 0 0 0 0 0 2.6345 4.0865 -3.4403 H 0 0 0 0 0 0 0.7660 2.4164 -4.0464 H 0 0 0 0 0 0 0.7501 0.6271 -2.1557 H 0 0 0 0 0 0 1.9875 0.1494 -3.3089 H 0 0 0 0 0 0 3.2476 1.7347 1.7442 H 0 0 0 0 0 0 0.1868 -0.2487 0.7209 H 0 0 0 0 0 0 -2.1052 0.6223 1.1631 H 0 0 0 0 0 0 -0.9911 4.4887 0.2455 H 0 0 0 0 0 0 1.3528 3.7991 -0.2406 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 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 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 1 0 0 0 14 34 1 0 0 0 14 35 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 17 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00972008 > 10_R_8_15_12_11 > 15_S_17_10_14_16 > 17_R_19_20_15_18 > -15.871 > 8.89957e-05 > 1 > 10_R_8_15_12_11 > 15_S_17_10_14_16 > 17_R_19_20_15_18 > 10_R_8_15_12_11 > 15_S_17_10_14_16 > 17_R_19_20_15_18 > ZINC00972008-670 $$$$ ZINC00973746 3D Structure written by MMmdl. 32 36 0 0 1 0 999 V2000 -9.3904 8.4877 0.1474 C 0 0 0 0 0 0 -8.0478 7.8416 0.1266 C 0 0 0 0 0 0 -7.9155 6.5029 0.1426 N 0 0 0 0 0 0 -8.6824 5.8477 0.1690 H 0 0 0 0 0 0 -6.5568 6.2306 0.1162 C 0 0 0 0 0 0 -5.7911 5.0541 0.1158 C 0 0 0 0 0 0 -4.3825 5.1249 0.0834 C 0 0 0 0 0 0 -3.7455 6.4126 0.0510 C 0 0 0 0 0 0 -4.5421 7.5792 0.0522 C 0 0 0 0 0 0 -5.9497 7.5139 0.0845 C 0 0 0 0 0 0 -6.9031 8.5201 0.0915 N 0 0 0 0 0 0 -2.3943 6.5426 0.0191 N 0 0 0 0 0 0 -1.7201 5.3597 0.0208 C 0 0 0 0 0 0 -2.3436 4.0844 0.0527 C 0 0 0 0 0 0 -3.6747 3.9664 0.0840 N 0 0 0 0 0 0 -1.2760 3.1160 0.0426 C 0 0 0 0 0 0 -1.2060 1.7042 0.0610 C 0 0 0 0 0 0 0.0355 1.0385 0.0427 C 0 0 0 0 0 0 1.2328 1.7781 0.0056 C 0 0 0 0 0 0 1.1907 3.1847 -0.0134 C 0 0 0 0 0 0 -0.0511 3.8498 0.0049 C 0 0 0 0 0 0 -0.3425 5.2116 -0.0078 N 0 0 0 0 0 0 0.3194 5.9712 -0.0333 H 0 0 0 0 0 0 -9.9298 8.2073 1.0521 H 0 0 0 0 0 0 -9.2856 9.5731 0.1297 H 0 0 0 0 0 0 -9.9693 8.1822 -0.7240 H 0 0 0 0 0 0 -6.2752 4.0896 0.1402 H 0 0 0 0 0 0 -4.0664 8.5474 0.0280 H 0 0 0 0 0 0 -2.1240 1.1355 0.0895 H 0 0 0 0 0 0 0.0674 -0.0413 0.0573 H 0 0 0 0 0 0 2.1838 1.2654 -0.0084 H 0 0 0 0 0 0 2.1120 3.7481 -0.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00973746 > 23.0777 > 9.3861e-05 > 1 > ZINC00973746-671 $$$$ ZINC00973746 3D Structure written by MMmdl. 33 37 0 0 1 0 999 V2000 -9.4407 8.4919 0.1467 C 0 0 0 0 0 0 -8.1048 7.8219 0.1264 C 0 0 0 0 0 0 -7.8833 6.5000 0.1195 N 0 0 0 0 0 0 -8.6185 5.8000 0.1261 H 0 0 0 0 0 0 -6.5139 6.2434 0.1030 C 0 0 0 0 0 0 -5.7897 5.0588 0.0898 C 0 0 0 0 0 0 -4.3798 5.1487 0.0748 C 0 0 0 0 0 0 -3.7345 6.4328 0.0738 C 0 0 0 0 0 0 -4.5044 7.6175 0.0877 C 0 0 0 0 0 0 -5.8871 7.4905 0.1020 C 0 0 0 0 0 0 -2.3861 6.5556 0.0597 N 0 0 0 0 0 0 -1.7129 5.3702 0.0469 C 0 0 0 0 0 0 -2.3438 4.0982 0.0479 C 0 0 0 0 0 0 -3.6770 3.9908 0.0619 N 0 0 0 0 0 0 -1.2834 3.1228 0.0319 C 0 0 0 0 0 0 -1.2223 1.7103 0.0247 C 0 0 0 0 0 0 0.0155 1.0379 0.0081 C 0 0 0 0 0 0 1.2173 1.7707 -0.0015 C 0 0 0 0 0 0 1.1839 3.1774 0.0053 C 0 0 0 0 0 0 -0.0539 3.8498 0.0219 C 0 0 0 0 0 0 -0.3354 5.2136 0.0312 N 0 0 0 0 0 0 0.3411 5.9619 0.0273 H 0 0 0 0 0 0 -9.7631 8.6044 1.1830 H 0 0 0 0 0 0 -9.3608 9.4719 -0.3261 H 0 0 0 0 0 0 -10.1587 7.8806 -0.4020 H 0 0 0 0 0 0 -6.2688 4.0899 0.0906 H 0 0 0 0 0 0 -4.0148 8.5808 0.0869 H 0 0 0 0 0 0 -2.1415 1.1431 0.0320 H 0 0 0 0 0 0 0.0429 -0.0425 0.0028 H 0 0 0 0 0 0 2.1655 1.2521 -0.0142 H 0 0 0 0 0 0 2.1104 3.7334 -0.0022 H 0 0 0 0 0 0 -6.9121 8.4340 0.1179 N 0 3 0 0 0 0 -6.7900 9.4414 0.1231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 32 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00973746 > 52.7694 > 0.000169809 > 1 > ZINC00973746-672 $$$$ ZINC00973746 3D Structure written by MMmdl. 32 36 0 0 1 0 999 V2000 -9.4002 8.4606 0.1339 C 0 0 0 0 0 0 -8.0812 7.7675 0.1201 C 0 0 0 0 0 0 -7.9439 6.4440 0.0852 N 0 0 0 0 0 0 -6.8588 9.4650 0.1700 H 0 0 0 0 0 0 -6.5678 6.2774 0.0857 C 0 0 0 0 0 0 -5.7814 5.1080 0.0572 C 0 0 0 0 0 0 -4.3698 5.1626 0.0638 C 0 0 0 0 0 0 -3.7160 6.4416 0.1004 C 0 0 0 0 0 0 -4.4979 7.6155 0.1290 C 0 0 0 0 0 0 -5.8990 7.5297 0.1216 C 0 0 0 0 0 0 -6.9273 8.4588 0.1428 N 0 0 0 0 0 0 -2.3650 6.5601 0.1085 N 0 0 0 0 0 0 -1.7024 5.3707 0.0790 C 0 0 0 0 0 0 -2.3386 4.1019 0.0427 C 0 0 0 0 0 0 -3.6710 3.9971 0.0351 N 0 0 0 0 0 0 -1.2808 3.1232 0.0204 C 0 0 0 0 0 0 -1.2254 1.7112 -0.0172 C 0 0 0 0 0 0 0.0095 1.0333 -0.0309 C 0 0 0 0 0 0 1.2146 1.7605 -0.0071 C 0 0 0 0 0 0 1.1870 3.1671 0.0305 C 0 0 0 0 0 0 -0.0482 3.8446 0.0441 C 0 0 0 0 0 0 -0.3259 5.2088 0.0797 N 0 0 0 0 0 0 0.3447 5.9606 0.1022 H 0 0 0 0 0 0 -9.5016 9.0603 1.0383 H 0 0 0 0 0 0 -9.4951 9.1079 -0.7378 H 0 0 0 0 0 0 -10.2092 7.7296 0.1113 H 0 0 0 0 0 0 -6.2752 4.1489 0.0297 H 0 0 0 0 0 0 -4.0122 8.5790 0.1566 H 0 0 0 0 0 0 -2.1497 1.1522 -0.0356 H 0 0 0 0 0 0 0.0299 -0.0466 -0.0598 H 0 0 0 0 0 0 2.1604 1.2382 -0.0177 H 0 0 0 0 0 0 2.1143 3.7208 0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00973746 > 23.2512 > 0.000212019 > 1 > ZINC00973746-673 $$$$ ZINC00974900 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -2.9834 3.8442 5.1154 C 0 0 0 0 0 0 -3.0888 4.6666 3.9775 C 0 0 0 0 0 0 -2.3913 4.3340 2.7993 C 0 0 0 0 0 0 -1.5765 3.1789 2.7534 C 0 0 0 0 0 0 -1.4853 2.3524 3.8973 C 0 0 0 0 0 0 -2.1838 2.6860 5.0745 C 0 0 0 0 0 0 -0.8407 2.8237 1.5079 C 0 0 0 0 0 0 -0.7554 1.5854 1.2060 N 0 0 0 0 0 0 -0.0598 1.1220 0.0202 C 0 0 0 0 0 0 -0.7833 1.5555 -1.2633 C 0 0 0 0 0 0 -1.2282 0.7206 -2.0432 O 0 0 0 0 0 0 -0.8765 2.8632 -1.5293 N 0 0 0 0 0 0 -0.3043 3.9141 -0.7669 C 0 0 0 0 0 0 -0.2463 3.9061 0.6585 C 0 0 0 0 0 0 0.3910 4.9893 1.3083 C 0 0 0 0 0 0 0.9245 6.0702 0.5851 C 0 0 0 0 0 0 0.8060 6.0969 -0.8254 C 0 0 0 0 0 0 0.2019 5.0157 -1.4895 C 0 0 0 0 0 0 1.2843 7.1536 -1.5656 O 0 0 0 0 0 0 1.5605 8.3269 -0.8078 C 0 0 0 0 0 0 2.3387 7.9473 0.4618 C 0 0 0 0 0 0 1.5381 7.0925 1.2713 O 0 0 0 0 0 0 -3.5208 4.0979 6.0180 H 0 0 0 0 0 0 -3.7090 5.5510 4.0068 H 0 0 0 0 0 0 -2.4904 4.9694 1.9308 H 0 0 0 0 0 0 -0.8782 1.4581 3.8731 H 0 0 0 0 0 0 -2.1082 2.0496 5.9445 H 0 0 0 0 0 0 -0.0125 0.0326 0.0372 H 0 0 0 0 0 0 0.9759 1.4659 -0.0008 H 0 0 0 0 0 0 -1.2743 3.0870 -2.4275 H 0 0 0 0 0 0 0.4733 5.0012 2.3858 H 0 0 0 0 0 0 0.1420 5.0380 -2.5679 H 0 0 0 0 0 0 2.1442 9.0141 -1.4205 H 0 0 0 0 0 0 0.6275 8.8324 -0.5542 H 0 0 0 0 0 0 3.2751 7.4482 0.2085 H 0 0 0 0 0 0 2.5925 8.8399 1.0338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00974900 > 37.1194 > 0.00014845 > 1 > ZINC00974900-674 $$$$ ZINC00984084 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3964 1.0675 -2.5809 C 0 0 0 0 0 0 -3.0160 0.7474 -1.2317 C 0 0 0 0 0 0 -4.2366 0.0406 -1.1845 C 0 0 0 0 0 0 -4.8375 -0.2642 0.0514 C 0 0 0 0 0 0 -4.2231 0.1375 1.2517 C 0 0 0 0 0 0 -3.0048 0.8411 1.2156 C 0 0 0 0 0 0 -2.3912 1.1447 -0.0207 C 0 0 0 0 0 0 -1.1546 1.8633 -0.0195 N 0 0 0 0 0 0 -1.1813 3.2764 0.1178 C 0 0 0 0 0 0 -0.0598 4.0119 0.1547 C 0 0 0 0 0 0 1.2223 3.3475 0.0551 C 0 0 0 0 0 0 1.2466 1.9979 -0.0730 C 0 0 0 0 0 0 0.0278 1.1765 -0.1133 C 0 0 0 0 0 0 0.0622 -0.0513 -0.2299 O 0 0 0 0 0 0 2.4727 1.2770 -0.1783 C 0 0 0 0 0 0 3.5087 0.7633 -0.2607 N 0 0 0 0 0 0 2.5008 4.1675 0.0939 C 0 0 0 0 0 0 -2.4129 3.8115 0.1923 O 0 0 0 0 0 0 -1.4865 0.4847 -2.7266 H 0 0 0 0 0 0 -3.0798 0.8331 -3.3973 H 0 0 0 0 0 0 -2.1487 2.1270 -2.6488 H 0 0 0 0 0 0 -4.7207 -0.2732 -2.0980 H 0 0 0 0 0 0 -5.7716 -0.8062 0.0781 H 0 0 0 0 0 0 -4.6855 -0.0947 2.1999 H 0 0 0 0 0 0 -2.5395 1.1485 2.1406 H 0 0 0 0 0 0 -0.1057 5.0877 0.2545 H 0 0 0 0 0 0 3.0734 4.0319 -0.8249 H 0 0 0 0 0 0 2.2896 5.2319 0.2018 H 0 0 0 0 0 0 3.1273 3.8645 0.9341 H 0 0 0 0 0 0 -2.3310 4.7489 0.2772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00984084 > 58.6416 > 7.90256e-05 > 1 > ZINC00984084-675 $$$$ ZINC00994227 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7452 -2.5573 0.0981 C 0 0 0 0 0 0 1.3338 -1.9765 0.0601 C 0 0 0 0 0 0 1.2450 -0.5355 -0.0330 C 0 0 0 0 0 0 0.0607 0.0883 -0.0548 C 0 0 0 0 0 0 -1.1399 -0.6539 0.0219 N 0 0 0 0 0 0 -1.1571 -2.0299 0.0490 C 0 0 0 0 0 0 -2.2520 -2.6144 0.0434 O 0 0 0 0 0 0 0.1784 -2.7123 0.0980 C 0 0 0 0 0 0 0.2092 -4.2050 0.1894 C 0 0 0 0 0 0 1.2125 -4.8978 0.3269 O 0 0 0 0 0 0 -0.9366 -4.8768 0.1099 N 0 0 0 0 0 0 -2.3137 0.0641 -0.0562 N 0 0 0 0 0 0 -3.0583 0.1705 0.9929 C 0 0 0 0 0 0 -4.3203 0.9251 0.9913 C 0 0 0 0 0 0 -4.7914 1.5835 -0.1687 C 0 0 0 0 0 0 -6.0035 2.3012 -0.1392 C 0 0 0 0 0 0 -6.7550 2.3670 1.0494 C 0 0 0 0 0 0 -6.2939 1.7140 2.2082 C 0 0 0 0 0 0 -5.0817 0.9963 2.1786 C 0 0 0 0 0 0 -0.0468 1.6073 -0.1582 C 0 0 0 0 0 0 3.5067 -1.7809 0.0236 H 0 0 0 0 0 0 2.9189 -3.0920 1.0327 H 0 0 0 0 0 0 2.9046 -3.2459 -0.7327 H 0 0 0 0 0 0 2.1503 0.0518 -0.0927 H 0 0 0 0 0 0 -1.7995 -4.3425 0.0187 H 0 0 0 0 0 0 -0.9235 -5.8812 0.1654 H 0 0 0 0 0 0 -2.7530 -0.3115 1.9231 H 0 0 0 0 0 0 -4.2267 1.5409 -1.0894 H 0 0 0 0 0 0 -6.3561 2.8001 -1.0304 H 0 0 0 0 0 0 -7.6852 2.9169 1.0714 H 0 0 0 0 0 0 -6.8708 1.7627 3.1205 H 0 0 0 0 0 0 -4.7413 0.4989 3.0755 H 0 0 0 0 0 0 0.9381 2.0695 -0.2283 H 0 0 0 0 0 0 -0.6093 1.8963 -1.0469 H 0 0 0 0 0 0 -0.5443 2.0214 0.7193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00994227 > 47.6732 > 0.00011785 > 1 > ZINC00994227-676 $$$$ ZINC01000060 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5497 1.1134 -0.2077 C 0 0 0 0 0 0 -1.1631 -0.3118 0.0570 C 0 0 0 0 0 0 -1.0355 -1.2906 -0.9773 C 0 0 0 0 0 0 -0.6813 -2.5297 -0.5147 C 0 0 0 0 0 0 -0.4998 -2.5342 1.2149 S 0 0 0 0 0 0 -0.8896 -0.8270 1.3060 C 0 0 0 0 0 0 -0.9164 -0.2013 2.6529 C 0 0 0 0 0 0 -1.6144 0.7919 2.8551 O 0 0 0 0 0 0 -0.1128 -0.7569 3.5769 N 0 0 0 0 0 0 0.0708 -0.4228 4.9510 C 0 0 0 0 0 0 -0.1074 0.9046 5.4139 C 0 0 0 0 0 0 0.1091 1.2338 6.7636 C 0 0 0 0 0 0 0.5241 0.2448 7.6700 C 0 0 0 0 0 0 0.7181 -1.0750 7.2237 C 0 0 0 0 0 0 0.4883 -1.4302 5.8723 C 0 0 0 0 0 0 0.7220 -2.8586 5.4470 C 0 0 0 0 0 0 1.1701 -3.1534 4.3431 O 0 0 0 0 0 0 0.3513 -3.7962 6.3109 N 0 0 0 0 0 0 -0.8260 1.8049 0.2246 H 0 0 0 0 0 0 -1.6105 1.3257 -1.2749 H 0 0 0 0 0 0 -2.5216 1.3425 0.2305 H 0 0 0 0 0 0 -1.2099 -1.0532 -2.0172 H 0 0 0 0 0 0 -0.5215 -3.4381 -1.0776 H 0 0 0 0 0 0 0.3605 -1.6034 3.2814 H 0 0 0 0 0 0 -0.4013 1.6952 4.7394 H 0 0 0 0 0 0 -0.0332 2.2515 7.0970 H 0 0 0 0 0 0 0.7041 0.5020 8.7041 H 0 0 0 0 0 0 1.0636 -1.8137 7.9318 H 0 0 0 0 0 0 -0.0816 -3.5299 7.1793 H 0 0 0 0 0 0 0.4665 -4.7600 6.0438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01000060 > 2.98695 > 0.000143696 > 1 > ZINC01000060-677 $$$$ ZINC01000393 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.6404 -2.3004 0.1641 C 0 0 0 0 0 0 -2.3820 -2.9185 0.2906 C 0 0 0 0 0 0 -1.2055 -2.1605 0.1297 C 0 0 0 0 0 0 -1.2763 -0.7775 -0.1479 C 0 0 0 0 0 0 -2.5455 -0.1673 -0.2910 C 0 0 0 0 0 0 -3.7221 -0.9262 -0.1307 C 0 0 0 0 0 0 -0.0109 0.0105 -0.3283 C 0 0 0 0 0 0 1.0110 -0.5043 -0.7811 O 0 0 0 0 0 0 -0.0489 1.2770 0.1026 N 0 0 0 0 0 0 1.0833 2.0931 0.0319 N 0 0 0 0 0 0 1.0501 3.4767 -0.1099 C 0 0 0 0 0 0 -0.1023 4.1819 -0.0351 C 0 0 0 0 0 0 -0.3518 5.5945 -0.2404 C 0 0 0 0 0 0 0.5296 6.6038 -0.2571 C 0 0 0 0 0 0 1.9611 6.5281 -0.0759 C 0 0 0 0 0 0 2.7655 5.4535 -0.1521 C 0 0 0 0 0 0 2.4064 4.0406 -0.3641 C 0 0 0 0 0 0 3.3064 3.2742 -0.7145 O 0 0 0 0 0 0 -4.5424 -2.8832 0.2839 H 0 0 0 0 0 0 -2.3170 -3.9754 0.5064 H 0 0 0 0 0 0 -0.2410 -2.6416 0.2198 H 0 0 0 0 0 0 -2.6292 0.8807 -0.5388 H 0 0 0 0 0 0 -4.6890 -0.4566 -0.2416 H 0 0 0 0 0 0 -0.8602 1.6619 0.5589 H 0 0 0 0 0 0 1.9490 1.6373 -0.2573 H 0 0 0 0 0 0 -1.0024 3.6238 0.1657 H 0 0 0 0 0 0 -1.3831 5.8681 -0.4145 H 0 0 0 0 0 0 0.1255 7.5896 -0.4423 H 0 0 0 0 0 0 2.4585 7.4693 0.1091 H 0 0 0 0 0 0 3.8240 5.6261 -0.0254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 M END > ZINC01000393 > 29.59 > 0.000138954 > 1 > ZINC01000393-678 $$$$ ZINC01009532 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2394 3.2453 -2.0425 C 0 0 0 0 0 0 0.2091 3.5612 -0.5583 C 0 0 0 0 0 0 1.2924 3.8916 0.1565 C 0 0 0 0 0 0 0.8980 4.1057 1.8758 S 0 0 0 0 0 0 1.4286 2.9497 2.6108 O 0 0 0 0 0 0 1.2136 5.4877 2.2618 O 0 0 0 0 0 0 -0.8950 3.9272 1.6459 C 0 0 0 0 0 0 -1.1136 3.4407 0.1938 C 0 0 1 0 0 0 -1.3557 2.3770 0.1945 H 0 0 0 0 0 0 -2.4673 4.3598 -0.6203 S 0 0 0 0 0 0 -3.8801 3.5264 0.0209 C 0 0 0 0 0 0 -5.1026 3.8531 -0.4233 N 0 0 0 0 0 0 -5.2743 4.5601 -1.1178 H 0 0 0 0 0 0 -6.0104 3.0560 0.2490 C 0 0 0 0 0 0 -7.4101 2.9260 0.2253 C 0 0 0 0 0 0 -8.0192 1.9798 1.0740 C 0 0 0 0 0 0 -7.2298 1.1812 1.9293 C 0 0 0 0 0 0 -5.8250 1.3210 1.9442 C 0 0 0 0 0 0 -5.1928 2.2607 1.1043 C 0 0 0 0 0 0 -3.8524 2.5709 0.9484 N 0 0 0 0 0 0 1.2556 3.2970 -2.4344 H 0 0 0 0 0 0 -0.1449 2.2412 -2.2235 H 0 0 0 0 0 0 -0.3722 3.9536 -2.6018 H 0 0 0 0 0 0 2.3145 4.0073 -0.1679 H 0 0 0 0 0 0 -1.2826 3.2326 2.3891 H 0 0 0 0 0 0 -1.3303 4.9085 1.8205 H 0 0 0 0 0 0 -8.0134 3.5374 -0.4287 H 0 0 0 0 0 0 -9.0952 1.8636 1.0720 H 0 0 0 0 0 0 -7.7045 0.4574 2.5782 H 0 0 0 0 0 0 -5.2203 0.7116 2.5979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC01009532 > 8_S_10_7_2_9 > -33.0894 > 6.76719e-05 > 1 > 8_S_10_7_2_9 > 8_S_10_7_2_9 > ZINC01009532-679 $$$$ ZINC01009532 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.3450 3.2201 -2.0343 C 0 0 0 0 0 0 0.3222 3.5917 -0.5630 C 0 0 0 0 0 0 1.4037 3.9818 0.1258 C 0 0 0 0 0 0 1.0150 4.2353 1.8418 S 0 0 0 0 0 0 1.4716 3.0608 2.5948 O 0 0 0 0 0 0 1.3569 5.6095 2.2256 O 0 0 0 0 0 0 -0.7823 4.1137 1.6001 C 0 0 0 0 0 0 -0.9792 3.4441 0.2224 C 0 0 1 0 0 0 -1.1258 2.3713 0.3503 H 0 0 0 0 0 0 -2.4280 4.1379 -0.6432 S 0 0 0 0 0 0 -3.9045 3.4026 -0.0170 C 0 0 0 0 0 0 -5.1583 3.8226 -0.3286 N 0 0 0 0 0 0 -5.3465 4.5988 -0.9513 H 0 0 0 0 0 0 -6.0920 3.0291 0.3331 C 0 0 0 0 0 0 -7.4836 3.0558 0.3449 C 0 0 0 0 0 0 -8.1271 2.0843 1.1423 C 0 0 0 0 0 0 -7.3917 1.1374 1.8863 C 0 0 0 0 0 0 -5.9797 1.1195 1.8665 C 0 0 0 0 0 0 -5.3558 2.0821 1.0776 C 0 0 0 0 0 0 1.3540 3.3016 -2.4411 H 0 0 0 0 0 0 0.0074 2.1934 -2.1768 H 0 0 0 0 0 0 -0.2990 3.8812 -2.6149 H 0 0 0 0 0 0 2.4189 4.1229 -0.2134 H 0 0 0 0 0 0 -1.1994 3.5830 2.4526 H 0 0 0 0 0 0 -1.1338 5.1453 1.6075 H 0 0 0 0 0 0 -8.0657 3.7735 -0.2187 H 0 0 0 0 0 0 -9.2102 2.0620 1.1865 H 0 0 0 0 0 0 -7.9270 0.4092 2.4852 H 0 0 0 0 0 0 -5.4365 0.3836 2.4452 H 0 0 0 0 0 0 -4.0083 2.3444 0.8339 N 0 3 0 0 0 0 -3.2242 1.8321 1.2137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC01009532 > 8_S_10_7_2_9 > 6.76194 > 8.66266e-05 > 1 > 8_S_10_7_2_9 > 8_S_10_7_2_9 > ZINC01009532-680 $$$$ ZINC01009533 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.1807 4.2516 -1.3508 C 0 0 0 0 0 0 -4.3969 5.1249 -1.1025 C 0 0 0 0 0 0 -5.5336 5.0387 -1.8056 C 0 0 0 0 0 0 -6.7711 6.1509 -1.1823 S 0 0 0 0 0 0 -7.1302 7.0983 -2.2462 O 0 0 0 0 0 0 -7.7814 5.3548 -0.4727 O 0 0 0 0 0 0 -5.6652 6.9588 0.0109 C 0 0 0 0 0 0 -4.3638 6.1234 0.0515 C 0 0 2 0 0 0 -4.3411 5.5212 0.9609 H 0 0 0 0 0 0 -2.8831 7.1938 0.0079 S 0 0 0 0 0 0 -2.7775 7.6995 1.6915 C 0 0 0 0 0 0 -1.7360 8.4399 2.0987 N 0 0 0 0 0 0 -0.9888 8.7340 1.4930 H 0 0 0 0 0 0 -1.9144 8.6939 3.4459 C 0 0 0 0 0 0 -1.1827 9.3978 4.4184 C 0 0 0 0 0 0 -1.6800 9.4517 5.7361 C 0 0 0 0 0 0 -2.8922 8.8075 6.0644 C 0 0 0 0 0 0 -3.6183 8.1037 5.0790 C 0 0 0 0 0 0 -3.1410 8.0357 3.7540 C 0 0 0 0 0 0 -3.6721 7.4146 2.6362 N 0 0 0 0 0 0 -2.9242 3.6949 -0.4492 H 0 0 0 0 0 0 -3.3682 3.5356 -2.1515 H 0 0 0 0 0 0 -2.3208 4.8574 -1.6372 H 0 0 0 0 0 0 -5.7754 4.3928 -2.6348 H 0 0 0 0 0 0 -6.1633 7.0157 0.9773 H 0 0 0 0 0 0 -5.4944 7.9680 -0.3569 H 0 0 0 0 0 0 -0.2558 9.8908 4.1666 H 0 0 0 0 0 0 -1.1328 9.9885 6.5002 H 0 0 0 0 0 0 -3.2679 8.8536 7.0778 H 0 0 0 0 0 0 -4.5453 7.6112 5.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC01009533 > 8_R_10_7_2_9 > -33.0894 > 0.000129329 > 1 > 8_R_10_7_2_9 > 8_R_10_7_2_9 > ZINC01009533-681 $$$$ ZINC01009533 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.2360 4.1820 -1.4059 C 0 0 0 0 0 0 -4.4436 5.0776 -1.1987 C 0 0 0 0 0 0 -5.5537 5.0200 -1.9473 C 0 0 0 0 0 0 -6.7913 6.1469 -1.3484 S 0 0 0 0 0 0 -7.1710 7.0748 -2.4196 O 0 0 0 0 0 0 -7.7740 5.3803 -0.5729 O 0 0 0 0 0 0 -5.6679 6.9932 -0.1973 C 0 0 0 0 0 0 -4.4534 6.0549 -0.0251 C 0 0 2 0 0 0 -4.5831 5.4421 0.8673 H 0 0 0 0 0 0 -2.9054 7.0079 0.1341 S 0 0 0 0 0 0 -2.7421 7.6071 1.7855 C 0 0 0 0 0 0 -1.7912 8.4905 2.1868 N 0 0 0 0 0 0 -1.0939 8.8789 1.5634 H 0 0 0 0 0 0 -1.9438 8.7518 3.5461 C 0 0 0 0 0 0 -1.2326 9.5759 4.4135 C 0 0 0 0 0 0 -1.6666 9.6030 5.7568 C 0 0 0 0 0 0 -2.7652 8.8317 6.1916 C 0 0 0 0 0 0 -3.4793 7.9987 5.3026 C 0 0 0 0 0 0 -3.0433 7.9802 3.9805 C 0 0 0 0 0 0 -3.0327 3.5970 -0.5088 H 0 0 0 0 0 0 -3.4036 3.4866 -2.2298 H 0 0 0 0 0 0 -2.3495 4.7697 -1.6456 H 0 0 0 0 0 0 -5.7766 4.3914 -2.7964 H 0 0 0 0 0 0 -6.2261 7.2221 0.7074 H 0 0 0 0 0 0 -5.3998 7.9208 -0.7027 H 0 0 0 0 0 0 -0.3873 10.1749 4.0997 H 0 0 0 0 0 0 -1.1467 10.2291 6.4734 H 0 0 0 0 0 0 -3.0641 8.8830 7.2326 H 0 0 0 0 0 0 -4.3189 7.4158 5.6586 H 0 0 0 0 0 0 -3.5083 7.2857 2.8645 N 0 3 0 0 0 0 -4.2828 6.6367 2.8477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC01009533 > 8_R_10_7_2_9 > 6.76194 > 0.000101394 > 1 > 8_R_10_7_2_9 > 8_R_10_7_2_9 > ZINC01009533-682 $$$$ ZINC01018313 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4697 3.5256 -0.2383 C 0 0 0 0 0 0 3.4935 2.1061 -0.2570 O 0 0 0 0 0 0 2.3008 1.4343 -0.1032 C 0 0 0 0 0 0 1.0434 2.0667 0.0636 C 0 0 0 0 0 0 -0.1272 1.2968 0.2079 C 0 0 0 0 0 0 -0.0576 -0.1083 0.1902 C 0 0 0 0 0 0 1.1876 -0.7479 0.0311 C 0 0 0 0 0 0 2.3566 0.0264 -0.1187 C 0 0 0 0 0 0 1.2709 -2.2639 -0.0123 C 0 0 0 0 0 0 1.2325 -2.7852 -1.3781 N 0 0 0 0 0 0 0.0931 -2.8970 -2.1042 C 0 0 0 0 0 0 -1.0682 -2.7168 -1.7382 O 0 0 0 0 0 0 0.5071 -3.3024 -3.4704 C 0 0 0 0 0 0 -0.2627 -3.5768 -4.6124 C 0 0 0 0 0 0 0.4424 -3.9412 -5.7854 C 0 0 0 0 0 0 1.8606 -4.0192 -5.7909 C 0 0 0 0 0 0 2.6067 -3.7351 -4.6216 C 0 0 0 0 0 0 1.8762 -3.3792 -3.4766 C 0 0 0 0 0 0 2.3437 -3.0239 -2.1164 C 0 0 0 0 0 0 3.5221 -2.9671 -1.7665 O 0 0 0 0 0 0 2.5012 -4.3719 -6.9401 O 0 0 0 0 0 0 2.8637 3.9247 -1.0527 H 0 0 0 0 0 0 3.0942 3.9054 0.7128 H 0 0 0 0 0 0 4.4838 3.9038 -0.3666 H 0 0 0 0 0 0 0.9489 3.1413 0.0813 H 0 0 0 0 0 0 -1.0826 1.7861 0.3293 H 0 0 0 0 0 0 -0.9628 -0.6915 0.2909 H 0 0 0 0 0 0 3.3132 -0.4598 -0.2502 H 0 0 0 0 0 0 2.1820 -2.5881 0.4945 H 0 0 0 0 0 0 0.4473 -2.6893 0.5641 H 0 0 0 0 0 0 -1.3414 -3.5104 -4.5926 H 0 0 0 0 0 0 -0.1057 -4.1616 -6.6904 H 0 0 0 0 0 0 3.6860 -3.7833 -4.5918 H 0 0 0 0 0 0 3.4431 -4.3876 -6.8675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 M END > ZINC01018313 > 11.5209 > 8.57747e-05 > 1 > ZINC01018313-683 $$$$ ZINC01052148 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.3350 4.0527 0.3996 C 0 0 0 0 0 0 -4.8501 5.5003 0.3113 C 0 0 0 0 0 0 -3.4912 5.7721 -0.0070 C 0 0 0 0 0 0 -3.0545 7.1126 -0.1261 C 0 0 0 0 0 0 -3.9543 8.1759 0.0473 C 0 0 0 0 0 0 -5.2948 7.9100 0.3694 C 0 0 0 0 0 0 -5.7538 6.5837 0.5216 C 0 0 0 0 0 0 -7.1647 6.3788 0.9045 N 0 3 0 0 0 0 -8.0079 7.0867 0.3642 O 0 0 0 0 0 0 -7.4219 5.5424 1.7644 O 0 5 0 0 0 0 -2.5843 4.6827 -0.1395 N 0 0 0 0 0 0 -1.4745 4.5837 -0.8891 C 0 0 0 0 0 0 -1.0241 5.5019 -1.5720 O 0 0 0 0 0 0 -0.7918 3.2727 -0.8021 C 0 0 0 0 0 0 -1.3072 1.9765 -0.5019 C 0 0 0 0 0 0 -0.2499 1.1157 -0.5730 C 0 0 0 0 0 0 0.8861 1.7822 -0.9049 O 0 0 0 0 0 0 0.5472 3.0947 -1.0510 C 0 0 0 0 0 0 1.6689 4.0051 -1.4315 C 0 0 0 0 0 0 -5.2872 3.7002 1.4304 H 0 0 0 0 0 0 -6.3645 3.9568 0.0542 H 0 0 0 0 0 0 -4.7547 3.3754 -0.2260 H 0 0 0 0 0 0 -2.0233 7.3493 -0.3460 H 0 0 0 0 0 0 -3.6111 9.1954 -0.0549 H 0 0 0 0 0 0 -5.9810 8.7321 0.5165 H 0 0 0 0 0 0 -2.8391 3.8318 0.3322 H 0 0 0 0 0 0 -2.3249 1.7009 -0.2700 H 0 0 0 0 0 0 -0.1332 0.0504 -0.4323 H 0 0 0 0 0 0 2.6235 3.4788 -1.4310 H 0 0 0 0 0 0 1.5093 4.4143 -2.4292 H 0 0 0 0 0 0 1.7430 4.8401 -0.7349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01052148 > 17.9866 > 7.16839e-05 > 1 > ZINC01052148-684 $$$$ ZINC01053176 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.0533 -3.6389 0.0337 C 0 0 0 0 0 0 -5.5424 -3.5350 0.0117 C 0 0 0 0 0 0 -4.7598 -4.3931 0.8086 C 0 0 0 0 0 0 -3.3551 -4.2919 0.7853 C 0 0 0 0 0 0 -2.7064 -3.3361 -0.0291 C 0 0 0 0 0 0 -3.5049 -2.4855 -0.8267 C 0 0 0 0 0 0 -4.9098 -2.5805 -0.8082 C 0 0 0 0 0 0 -1.2303 -3.2601 -0.0531 C 0 0 0 0 0 0 -0.4536 -4.3914 -0.1818 C 0 0 0 0 0 0 0.9626 -4.3125 -0.2011 C 0 0 0 0 0 0 1.5730 -3.1380 -0.0881 N 0 0 0 0 0 0 0.8321 -2.0259 0.0409 C 0 0 0 0 0 0 -0.5684 -2.0727 0.0599 N 0 0 0 0 0 0 -1.0693 -0.8128 0.2118 N 0 0 0 0 0 0 0.0380 -0.0990 0.2622 C 0 0 0 0 0 0 1.2159 -0.7578 0.1721 N 0 0 0 0 0 0 0.0122 1.2813 0.4049 N 0 0 0 0 0 0 1.7887 -5.5708 -0.3520 C 0 0 0 0 0 0 -7.4059 -3.9992 1.0005 H 0 0 0 0 0 0 -7.5124 -2.6669 -0.1493 H 0 0 0 0 0 0 -7.3943 -4.3307 -0.7368 H 0 0 0 0 0 0 -5.2323 -5.1297 1.4425 H 0 0 0 0 0 0 -2.7689 -4.9521 1.4075 H 0 0 0 0 0 0 -3.0340 -1.7450 -1.4576 H 0 0 0 0 0 0 -5.4964 -1.9145 -1.4247 H 0 0 0 0 0 0 -0.9430 -5.3554 -0.2847 H 0 0 0 0 0 0 0.8766 1.7540 0.6170 H 0 0 0 0 0 0 -0.8603 1.7188 0.6553 H 0 0 0 0 0 0 1.5503 -6.0721 -1.2901 H 0 0 0 0 0 0 2.8550 -5.3406 -0.3518 H 0 0 0 0 0 0 1.5898 -6.2575 0.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01053176 > -49.2729 > 0.000101474 > 1 > ZINC01053176-685 $$$$ ZINC01054583 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.7208 -2.7273 0.0230 C 0 0 0 0 0 0 4.0957 -1.4521 0.4781 C 0 0 0 0 0 0 4.6165 -0.5154 1.3341 C 0 0 0 0 0 0 3.7435 0.5919 1.5508 C 0 0 0 0 0 0 2.5610 0.4914 0.8651 C 0 0 0 0 0 0 2.5116 -0.9809 -0.0827 S 0 0 0 0 0 0 1.4134 1.4245 0.8161 C 0 0 0 0 0 0 1.5263 2.5426 1.3166 O 0 0 0 0 0 0 0.2818 0.9542 0.2633 N 0 0 0 0 0 0 -0.9830 1.5855 0.0743 C 0 0 0 0 0 0 -1.0976 2.9954 -0.0139 C 0 0 0 0 0 0 -2.3447 3.6061 -0.2346 C 0 0 0 0 0 0 -3.4961 2.8171 -0.3877 C 0 0 0 0 0 0 -3.3977 1.4158 -0.3150 C 0 0 0 0 0 0 -2.1540 0.7824 -0.0753 C 0 0 0 0 0 0 -2.1054 -0.7246 -0.0173 C 0 0 0 0 0 0 -1.1471 -1.3700 -0.4318 O 0 0 0 0 0 0 -3.1323 -1.3233 0.5743 N 0 0 0 0 0 0 4.0650 -3.5739 0.2276 H 0 0 0 0 0 0 4.9127 -2.7013 -1.0499 H 0 0 0 0 0 0 5.6689 -2.9063 0.5305 H 0 0 0 0 0 0 5.5853 -0.5812 1.8080 H 0 0 0 0 0 0 3.9997 1.4220 2.1933 H 0 0 0 0 0 0 0.3089 -0.0211 -0.0131 H 0 0 0 0 0 0 -0.2304 3.6331 0.0736 H 0 0 0 0 0 0 -2.4111 4.6826 -0.2981 H 0 0 0 0 0 0 -4.4516 3.2871 -0.5719 H 0 0 0 0 0 0 -4.2915 0.8279 -0.4626 H 0 0 0 0 0 0 -3.8712 -0.7679 0.9719 H 0 0 0 0 0 0 -3.1144 -2.3266 0.6555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01054583 > -4.04941 > 0.000186029 > 1 > ZINC01054583-686 $$$$ ZINC01060433 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4689 -0.4080 0.1117 C 0 0 0 0 0 0 -1.0873 -0.8422 0.0452 N 0 0 0 0 0 0 -0.6357 -2.1562 0.0400 C 0 0 0 0 0 0 0.7346 -2.0980 -0.0327 C 0 0 0 0 0 0 1.1343 -0.7670 -0.0728 N 0 0 0 0 0 0 0.0079 -0.0634 -0.0222 C 0 0 0 0 0 0 -0.0876 1.6976 -0.0445 S 0 0 0 0 0 0 1.6865 2.0913 0.0009 C 0 0 0 0 0 0 1.9486 3.5893 0.0029 C 0 0 0 0 0 0 2.3527 4.2215 1.1280 C 0 0 0 0 0 0 2.6055 5.6589 1.1829 C 0 0 0 0 0 0 2.9769 6.2523 2.1899 O 0 0 0 0 0 0 2.4080 6.3290 0.0349 N 0 0 0 0 0 0 2.5780 7.3210 0.0635 H 0 0 0 0 0 0 1.9879 5.7524 -1.1871 C 0 0 0 0 0 0 1.7438 4.3622 -1.2434 C 0 0 0 0 0 0 1.3288 3.7891 -2.4674 C 0 0 0 0 0 0 1.1601 4.5957 -3.6102 C 0 0 0 0 0 0 1.4056 5.9806 -3.5416 C 0 0 0 0 0 0 1.8204 6.5620 -2.3286 C 0 0 0 0 0 0 -2.7107 0.1819 -0.7730 H 0 0 0 0 0 0 -3.1360 -1.2686 0.1588 H 0 0 0 0 0 0 -2.6175 0.2066 1.0001 H 0 0 0 0 0 0 -1.3029 -3.0040 0.0872 H 0 0 0 0 0 0 1.4570 -2.9015 -0.0592 H 0 0 0 0 0 0 2.0936 1.6487 0.9111 H 0 0 0 0 0 0 2.2127 1.6192 -0.8295 H 0 0 0 0 0 0 2.4923 3.6557 2.0368 H 0 0 0 0 0 0 1.1294 2.7309 -2.5442 H 0 0 0 0 0 0 0.8399 4.1493 -4.5408 H 0 0 0 0 0 0 1.2749 6.5966 -4.4197 H 0 0 0 0 0 0 2.0071 7.6250 -2.2837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01060433 > -10.6827 > 7.24383e-05 > 1 > ZINC01060433-687 $$$$ ZINC01060433 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.4287 -0.3315 0.0265 C 0 0 0 0 0 0 -1.0819 -0.9080 0.0856 N 0 0 0 0 0 0 -0.7484 -2.2300 0.2522 C 0 0 0 0 0 0 0.6242 -2.2948 0.2460 C 0 0 0 0 0 0 0.0362 -0.1740 -0.0199 C 0 0 0 0 0 0 0.1157 1.5748 -0.2447 S 0 0 0 0 0 0 1.8622 2.0731 -0.1800 C 0 0 0 0 0 0 2.0275 3.5832 -0.1008 C 0 0 0 0 0 0 2.3863 4.1791 1.0589 C 0 0 0 0 0 0 2.5450 5.6247 1.1944 C 0 0 0 0 0 0 2.8699 6.1766 2.2384 O 0 0 0 0 0 0 2.3098 6.3421 0.0835 N 0 0 0 0 0 0 2.4165 7.3413 0.1662 H 0 0 0 0 0 0 1.9312 5.8072 -1.1705 C 0 0 0 0 0 0 1.7768 4.4087 -1.3050 C 0 0 0 0 0 0 1.4032 3.8798 -2.5623 C 0 0 0 0 0 0 1.1872 4.7372 -3.6594 C 0 0 0 0 0 0 1.3432 6.1286 -3.5120 C 0 0 0 0 0 0 1.7159 6.6666 -2.2662 C 0 0 0 0 0 0 -2.5681 0.1680 -0.9335 H 0 0 0 0 0 0 -3.1762 -1.1180 0.1351 H 0 0 0 0 0 0 -2.5488 0.3933 0.8333 H 0 0 0 0 0 0 -1.4932 -3.0105 0.3611 H 0 0 0 0 0 0 1.2924 -3.1422 0.3481 H 0 0 0 0 0 0 2.2989 1.6269 0.7141 H 0 0 0 0 0 0 2.4176 1.6780 -1.0313 H 0 0 0 0 0 0 2.5622 3.5841 1.9420 H 0 0 0 0 0 0 1.2722 2.8192 -2.7059 H 0 0 0 0 0 0 0.9003 4.3292 -4.6185 H 0 0 0 0 0 0 1.1773 6.7846 -4.3551 H 0 0 0 0 0 0 1.8343 7.7359 -2.1626 H 0 0 0 0 0 0 1.0746 -1.0095 0.0755 N 0 3 0 0 0 0 2.0464 -0.7287 0.0272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC01060433 > 22.3026 > 7.04357e-05 > 1 > ZINC01060433-688 $$$$ ZINC01075579 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2308 -2.6575 2.0257 C 0 0 0 0 0 0 0.6508 -2.9593 0.8492 C 0 0 0 0 0 0 1.2974 -2.0703 -0.0500 C 0 0 0 0 0 0 1.9862 -2.8673 -0.9212 C 0 0 0 0 0 0 1.7460 -4.1937 -0.5366 N 0 0 0 0 0 0 0.9221 -4.2166 0.5494 N 0 0 0 0 0 0 2.2543 -5.4116 -1.1630 C 0 0 0 0 0 0 2.9329 -5.3093 -2.1908 O 0 0 0 0 0 0 1.9021 -6.7427 -0.5910 C 0 0 0 0 0 0 1.6925 -7.1726 0.7536 C 0 0 0 0 0 0 1.4278 -8.5103 0.7004 C 0 0 0 0 0 0 1.4740 -8.9520 -0.5827 O 0 0 0 0 0 0 1.7710 -7.8728 -1.3618 C 0 0 0 0 0 0 1.8788 -8.1578 -2.8247 C 0 0 0 0 0 0 2.7786 -2.4900 -2.0016 N 0 0 0 0 0 0 1.2345 -0.5975 -0.0309 C 0 0 0 0 0 0 -0.0055 0.0716 0.0712 C 0 0 0 0 0 0 -0.0674 1.4786 0.0924 C 0 0 0 0 0 0 1.1154 2.2365 0.0124 C 0 0 0 0 0 0 2.3576 1.5835 -0.0896 C 0 0 0 0 0 0 2.4136 0.1764 -0.1112 C 0 0 0 0 0 0 -1.2707 -2.5563 1.7165 H 0 0 0 0 0 0 -0.1812 -3.4494 2.7734 H 0 0 0 0 0 0 0.0669 -1.7281 2.5112 H 0 0 0 0 0 0 1.7257 -6.5671 1.6477 H 0 0 0 0 0 0 1.2024 -9.2634 1.4418 H 0 0 0 0 0 0 2.9050 -8.0256 -3.1680 H 0 0 0 0 0 0 1.5775 -9.1809 -3.0505 H 0 0 0 0 0 0 1.2418 -7.4853 -3.3992 H 0 0 0 0 0 0 2.8687 -1.5358 -2.3171 H 0 0 0 0 0 0 3.1996 -3.1907 -2.6024 H 0 0 0 0 0 0 -0.9224 -0.4971 0.1243 H 0 0 0 0 0 0 -1.0236 1.9758 0.1676 H 0 0 0 0 0 0 1.0701 3.3161 0.0286 H 0 0 0 0 0 0 3.2688 2.1608 -0.1493 H 0 0 0 0 0 0 3.3739 -0.3144 -0.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01075579 > 51.7338 > 4.80717e-05 > 1 > ZINC01075579-689 $$$$ ZINC01083823 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7950 1.1514 -0.8988 C 0 0 0 0 0 0 -1.5024 1.6288 -0.2692 C 0 0 0 0 0 0 -0.8249 0.8141 0.6592 C 0 0 0 0 0 0 0.3752 1.2620 1.2415 C 0 0 0 0 0 0 0.9013 2.5235 0.9032 C 0 0 0 0 0 0 0.2247 3.3534 -0.0231 C 0 0 0 0 0 0 -0.9759 2.8929 -0.6057 C 0 0 0 0 0 0 0.6861 4.6357 -0.4242 N 0 0 0 0 0 0 1.7441 5.3809 0.0712 C 0 0 0 0 0 0 2.5201 5.0753 0.9761 O 0 0 0 0 0 0 1.7803 6.5386 -0.6216 O 0 0 0 0 0 0 2.7214 7.5021 -0.3444 C 0 0 0 0 0 0 2.7983 8.1262 0.9209 C 0 0 0 0 0 0 3.7566 9.1287 1.1591 C 0 0 0 0 0 0 4.6371 9.5235 0.1332 C 0 0 0 0 0 0 4.5630 8.9183 -1.1443 C 0 0 0 0 0 0 3.5956 7.9128 -1.3708 C 0 0 0 0 0 0 5.4693 9.3115 -2.2594 C 0 0 0 0 0 0 5.3996 8.8328 -3.3900 O 0 0 0 0 0 0 6.5362 10.3626 -1.9735 C 0 0 0 0 0 0 -3.6484 1.5083 -0.3218 H 0 0 0 0 0 0 -2.8902 1.5219 -1.9198 H 0 0 0 0 0 0 -2.8346 0.0623 -0.9325 H 0 0 0 0 0 0 -1.2194 -0.1555 0.9278 H 0 0 0 0 0 0 0.8976 0.6367 1.9505 H 0 0 0 0 0 0 1.8273 2.8246 1.3681 H 0 0 0 0 0 0 -1.5040 3.5119 -1.3162 H 0 0 0 0 0 0 0.1747 5.0997 -1.1566 H 0 0 0 0 0 0 2.1279 7.8282 1.7143 H 0 0 0 0 0 0 3.8155 9.5937 2.1326 H 0 0 0 0 0 0 5.3617 10.2954 0.3474 H 0 0 0 0 0 0 3.5236 7.4436 -2.3425 H 0 0 0 0 0 0 7.1912 10.0296 -1.1690 H 0 0 0 0 0 0 7.1431 10.5307 -2.8629 H 0 0 0 0 0 0 6.0725 11.3070 -1.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01083823 > 7.78852 > 9.48265e-05 > 1 > ZINC01083823-690 $$$$ ZINC01086455 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.9611 0.7609 -5.7465 C 0 0 0 0 0 0 2.2764 0.9095 -4.5256 C 0 0 0 0 0 0 1.4059 2.0065 -4.3150 C 0 0 0 0 0 0 1.2397 2.9511 -5.3568 C 0 0 0 0 0 0 1.9267 2.8027 -6.5765 C 0 0 0 0 0 0 2.7886 1.7078 -6.7732 C 0 0 0 0 0 0 3.4424 1.5675 -7.9334 N 0 0 0 0 0 0 0.7070 2.1601 -3.0734 N 0 0 0 0 0 0 0.6481 3.3089 -2.3727 C 0 0 0 0 0 0 1.1757 4.3820 -2.6667 O 0 0 0 0 0 0 -0.1783 3.1479 -1.0979 C 0 0 2 0 0 0 -1.0345 3.8228 -1.1259 H 0 0 0 0 0 0 0.6184 3.2485 0.2359 C 0 0 2 0 0 0 1.2605 4.1229 0.3545 H 0 0 0 0 0 0 1.3374 1.8891 0.2797 C 0 0 0 0 0 0 0.0248 1.0939 0.1730 C 0 0 2 0 0 0 0.1268 0.0092 0.2345 H 0 0 0 0 0 0 -0.5884 1.6605 -1.1410 C 0 0 2 0 0 0 -1.6690 1.5221 -1.1919 H 0 0 0 0 0 0 0.0562 1.1680 -2.4355 C 0 0 0 0 0 0 -0.0487 -0.0032 -2.8010 O 0 0 0 0 0 0 -0.7320 1.7354 1.3197 C 0 0 0 0 0 0 -0.3771 3.0236 1.3572 C 0 0 0 0 0 0 3.6158 -0.0869 -5.8836 H 0 0 0 0 0 0 2.4261 0.1674 -3.7548 H 0 0 0 0 0 0 0.5862 3.8022 -5.2307 H 0 0 0 0 0 0 1.7838 3.5377 -7.3547 H 0 0 0 0 0 0 4.1363 0.8453 -8.0585 H 0 0 0 0 0 0 3.4136 2.2876 -8.6401 H 0 0 0 0 0 0 1.8620 1.7172 1.2229 H 0 0 0 0 0 0 2.0492 1.7169 -0.5293 H 0 0 0 0 0 0 -1.4431 1.2244 1.9536 H 0 0 0 0 0 0 -0.7359 3.7914 2.0284 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 8 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 28 1 0 0 0 7 29 1 0 0 0 8 20 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 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01086455 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 83.5525 > 0.000126475 > 1 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > 11_R_9_18_13_12 > 13_R_11_23_15_14 > 16_S_18_22_15_17 > 18_S_20_11_16_19 > ZINC01086455-691 $$$$ ZINC01091558 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.5814 -1.7329 -0.6527 C 0 0 0 0 0 0 1.3526 -0.3670 0.0082 C 0 0 2 0 0 0 -0.1019 0.0417 0.0847 C 0 0 0 0 0 0 -0.1081 1.3715 0.0843 C 0 0 0 0 0 0 1.3432 1.7916 0.0009 C 0 0 2 0 0 0 1.9088 0.7115 -0.7392 O 0 0 0 0 0 0 2.0154 1.4770 1.3629 C 0 0 1 0 0 0 1.4796 1.9124 2.2063 H 0 0 0 0 0 0 2.0183 -0.0586 1.3752 C 0 0 2 0 0 0 1.4705 -0.4835 2.2163 H 0 0 0 0 0 0 3.5049 -0.3926 1.4890 C 0 0 0 0 0 0 3.9035 -1.5552 1.5806 O 0 0 0 0 0 0 4.2611 0.7191 1.5305 N 0 0 0 0 0 0 3.4983 1.8226 1.4449 C 0 0 0 0 0 0 3.8878 2.9920 1.4654 O 0 0 0 0 0 0 5.6901 0.7263 1.6206 C 0 0 0 0 0 0 6.4637 1.5177 0.7370 C 0 0 0 0 0 0 7.8688 1.5254 0.8274 C 0 0 0 0 0 0 8.5181 0.7420 1.7994 C 0 0 0 0 0 0 7.7602 -0.0498 2.6819 C 0 0 0 0 0 0 6.3549 -0.0580 2.5945 C 0 0 0 0 0 0 1.6127 3.1793 -0.6266 C 0 0 0 0 0 0 0.7017 3.4609 -1.6725 O 0 0 0 0 0 0 1.0803 -1.7842 -1.6198 H 0 0 0 0 0 0 2.6401 -1.9241 -0.8288 H 0 0 0 0 0 0 1.1950 -2.5412 -0.0317 H 0 0 0 0 0 0 -0.9447 -0.6338 0.1099 H 0 0 0 0 0 0 -0.9513 2.0467 0.0998 H 0 0 0 0 0 0 5.9871 2.1271 -0.0177 H 0 0 0 0 0 0 8.4487 2.1339 0.1489 H 0 0 0 0 0 0 9.5964 0.7474 1.8671 H 0 0 0 0 0 0 8.2569 -0.6545 3.4266 H 0 0 0 0 0 0 5.7942 -0.6768 3.2805 H 0 0 0 0 0 0 1.5059 3.9585 0.1295 H 0 0 0 0 0 0 2.6341 3.2388 -1.0054 H 0 0 0 0 0 0 1.0087 4.2173 -2.1486 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 14 1 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 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 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 M END > ZINC01091558 > 2_R_6_9_3_1 > 5_S_6_22_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > 54.0642 > 0.000129406 > 1 > 2_R_6_9_3_1 > 5_S_6_22_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > 2_R_6_9_3_1 > 5_S_6_22_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > ZINC01091558-692 $$$$ ZINC01177997 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -7.0662 4.4400 1.0176 C 0 0 0 0 0 0 -6.5341 5.3793 1.9352 C 0 0 0 0 0 0 -5.1443 5.4287 2.1881 C 0 0 0 0 0 0 -4.3189 4.5211 1.5026 C 0 0 0 0 0 0 -4.8379 3.6046 0.6074 C 0 0 0 0 0 0 -6.2159 3.5368 0.3398 C 0 0 0 0 0 0 -3.7311 2.7707 0.0299 C 0 0 0 0 0 0 -2.4986 3.2702 0.6605 N 0 0 0 0 0 0 -2.8281 4.3653 1.5876 C 0 0 0 0 0 0 -1.2513 2.7966 0.4255 C 0 0 0 0 0 0 -1.0439 1.7265 -0.4977 C 0 0 0 0 0 0 0.2488 1.2122 -0.7622 C 0 0 0 0 0 0 1.3186 1.8022 -0.0752 C 0 0 0 0 0 0 1.1332 2.8304 0.8139 C 0 0 0 0 0 0 -0.1334 3.3618 1.0975 C 0 0 0 0 0 0 2.4666 3.2002 1.3440 C 0 0 0 0 0 0 2.7058 4.0805 2.1650 O 0 0 0 0 0 0 3.3410 2.3760 0.7403 N 0 0 0 0 0 0 2.7730 1.5102 -0.1172 C 0 0 0 0 0 0 3.3264 0.6526 -0.7989 O 0 0 0 0 0 0 -8.1304 4.4138 0.8343 H 0 0 0 0 0 0 -7.1960 6.0635 2.4459 H 0 0 0 0 0 0 -4.7296 6.1413 2.8859 H 0 0 0 0 0 0 -6.6126 2.8174 -0.3614 H 0 0 0 0 0 0 -3.6950 2.8941 -1.0533 H 0 0 0 0 0 0 -3.8931 1.7181 0.2655 H 0 0 0 0 0 0 -2.5346 4.1166 2.6083 H 0 0 0 0 0 0 -2.3366 5.2924 1.2899 H 0 0 0 0 0 0 -1.8766 1.2811 -1.0200 H 0 0 0 0 0 0 0.4096 0.4027 -1.4599 H 0 0 0 0 0 0 -0.2231 4.1716 1.8062 H 0 0 0 0 0 0 4.3286 2.4047 0.9142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 M END > ZINC01177997 > 6.65036 > 0.000118294 > 1 > ZINC01177997-693 $$$$ ZINC01197777 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 8.3402 1.7338 -0.9677 C 0 0 0 0 0 0 8.2527 2.4372 0.2488 C 0 0 0 0 0 0 7.1187 3.2242 0.5291 C 0 0 0 0 0 0 6.0642 3.3121 -0.4057 C 0 0 0 0 0 0 6.1592 2.6051 -1.6254 C 0 0 0 0 0 0 7.2928 1.8177 -1.9047 C 0 0 0 0 0 0 4.8376 4.1678 -0.0998 C 0 0 1 0 0 0 4.9547 4.5619 0.9109 H 0 0 0 0 0 0 4.7584 5.3771 -1.0559 C 0 0 0 0 0 0 3.4632 6.1721 -0.8766 C 0 0 0 0 0 0 3.4475 7.3881 -1.0372 O 0 0 0 0 0 0 2.3526 5.4890 -0.5726 N 0 0 0 0 0 0 2.3174 4.0981 -0.3062 C 0 0 0 0 0 0 3.5206 3.3899 -0.0759 C 0 0 0 0 0 0 3.4659 2.0113 0.2277 C 0 0 0 0 0 0 2.2292 1.3414 0.2853 C 0 0 0 0 0 0 1.0278 2.0515 0.0256 C 0 0 0 0 0 0 1.0773 3.4308 -0.2509 C 0 0 0 0 0 0 -0.1959 1.4218 0.0516 O 0 0 0 0 0 0 -0.1272 0.0014 -0.0089 C 0 0 0 0 0 0 0.9397 -0.5028 0.9752 C 0 0 0 0 0 0 2.2146 0.0001 0.5920 O 0 0 0 0 0 0 9.2100 1.1297 -1.1819 H 0 0 0 0 0 0 9.0566 2.3730 0.9678 H 0 0 0 0 0 0 7.0649 3.7588 1.4665 H 0 0 0 0 0 0 5.3568 2.6591 -2.3472 H 0 0 0 0 0 0 7.3579 1.2769 -2.8378 H 0 0 0 0 0 0 4.7809 5.0440 -2.0933 H 0 0 0 0 0 0 5.6189 6.0322 -0.9171 H 0 0 0 0 0 0 1.4912 6.0119 -0.5355 H 0 0 0 0 0 0 4.3702 1.4563 0.4311 H 0 0 0 0 0 0 0.1554 3.9637 -0.4302 H 0 0 0 0 0 0 -1.1039 -0.4107 0.2449 H 0 0 0 0 0 0 0.1034 -0.3159 -1.0270 H 0 0 0 0 0 0 0.7079 -0.1883 1.9938 H 0 0 0 0 0 0 0.9748 -1.5922 0.9731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01197777 > 7_R_14_4_9_8 > 9.23476 > 0.000150199 > 1 > 7_R_14_4_9_8 > 7_R_14_4_9_8 > ZINC01197777-694 $$$$ ZINC01197778 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 7.9313 2.4538 2.5799 C 0 0 0 0 0 0 8.1370 2.6361 1.1990 C 0 0 0 0 0 0 7.1243 3.2072 0.4039 C 0 0 0 0 0 0 5.8987 3.5992 0.9851 C 0 0 0 0 0 0 5.6996 3.4151 2.3717 C 0 0 0 0 0 0 6.7120 2.8432 3.1661 C 0 0 0 0 0 0 4.8040 4.2199 0.1209 C 0 0 2 0 0 0 5.1542 4.2085 -0.9125 H 0 0 0 0 0 0 4.5686 5.6958 0.5074 C 0 0 0 0 0 0 3.3776 6.3053 -0.2353 C 0 0 0 0 0 0 3.3775 7.4900 -0.5530 O 0 0 0 0 0 0 2.3328 5.5086 -0.4926 N 0 0 0 0 0 0 2.2989 4.1199 -0.2151 C 0 0 0 0 0 0 3.4927 3.4321 0.1076 C 0 0 0 0 0 0 3.4468 2.0414 0.3520 C 0 0 0 0 0 0 2.2235 1.3470 0.2979 C 0 0 0 0 0 0 1.0322 2.0395 -0.0429 C 0 0 0 0 0 0 1.0755 3.4244 -0.2909 C 0 0 0 0 0 0 -0.1754 1.3851 -0.1338 O 0 0 0 0 0 0 -0.0716 -0.0319 -0.2207 C 0 0 0 0 0 0 0.9239 -0.5398 0.8338 C 0 0 0 0 0 0 2.2139 -0.0026 0.5650 O 0 0 0 0 0 0 8.7082 2.0150 3.1892 H 0 0 0 0 0 0 9.0728 2.3373 0.7491 H 0 0 0 0 0 0 7.2957 3.3413 -0.6545 H 0 0 0 0 0 0 4.7641 3.7052 2.8284 H 0 0 0 0 0 0 6.5523 2.7021 4.2253 H 0 0 0 0 0 0 5.4650 6.2881 0.3217 H 0 0 0 0 0 0 4.3509 5.7804 1.5718 H 0 0 0 0 0 0 1.5228 5.9396 -0.9108 H 0 0 0 0 0 0 4.3476 1.4939 0.5886 H 0 0 0 0 0 0 0.1618 3.9410 -0.5449 H 0 0 0 0 0 0 -1.0565 -0.4690 -0.0555 H 0 0 0 0 0 0 0.2460 -0.3195 -1.2240 H 0 0 0 0 0 0 0.6053 -0.2553 1.8377 H 0 0 0 0 0 0 0.9824 -1.6280 0.8091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01197778 > 7_S_14_4_9_8 > 9.2377 > 0.000120152 > 1 > 7_S_14_4_9_8 > 7_S_14_4_9_8 > ZINC01197778-695 $$$$ ZINC01225827 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0545 3.1386 1.1790 C 0 0 0 0 0 0 -2.4523 3.7538 -0.0889 C 0 0 0 0 0 0 -1.8390 3.0279 -1.0847 C 0 0 0 0 0 0 -1.7855 1.5459 -1.0755 C 0 0 0 0 0 0 -2.2443 0.8068 -0.2060 O 0 0 0 0 0 0 -1.1982 0.9482 -2.1153 N 0 0 0 0 0 0 -0.6479 1.5283 -3.1815 C 0 0 0 0 0 0 -0.1586 0.8174 -4.0563 O 0 0 0 0 0 0 -0.6598 2.8840 -3.2292 N 0 0 0 0 0 0 -1.1845 3.6797 -2.2533 C 0 0 0 0 0 0 -1.0894 4.9111 -2.3655 O 0 0 0 0 0 0 -0.0458 3.5541 -4.3956 C 0 0 0 0 0 0 -2.5326 5.1529 -0.0917 N 0 0 0 0 0 0 -3.5935 5.9562 0.1666 C 0 0 0 0 0 0 -4.9123 5.4446 0.2112 C 0 0 0 0 0 0 -6.0091 6.2933 0.4449 C 0 0 0 0 0 0 -5.8062 7.6720 0.6248 C 0 0 0 0 0 0 -4.5042 8.2059 0.5667 C 0 0 0 0 0 0 -3.3908 7.3535 0.3354 C 0 0 0 0 0 0 -2.0954 7.9266 0.2853 C 0 0 0 0 0 0 -1.9142 9.3126 0.4565 C 0 0 0 0 0 0 -3.0240 10.1464 0.6823 C 0 0 0 0 0 0 -4.3165 9.5935 0.7385 C 0 0 0 0 0 0 -2.3152 2.5240 1.6939 H 0 0 0 0 0 0 -3.3768 3.8868 1.9039 H 0 0 0 0 0 0 -3.9140 2.5106 0.9414 H 0 0 0 0 0 0 -1.1758 -0.0586 -2.0960 H 0 0 0 0 0 0 0.2677 2.8840 -5.1974 H 0 0 0 0 0 0 -0.7449 4.2605 -4.8466 H 0 0 0 0 0 0 0.8381 4.1135 -4.0856 H 0 0 0 0 0 0 -1.9075 5.5975 -0.7630 H 0 0 0 0 0 0 -5.1028 4.3945 0.0529 H 0 0 0 0 0 0 -7.0085 5.8851 0.4791 H 0 0 0 0 0 0 -6.6547 8.3174 0.8012 H 0 0 0 0 0 0 -1.2223 7.3126 0.1230 H 0 0 0 0 0 0 -0.9206 9.7352 0.4167 H 0 0 0 0 0 0 -2.8843 11.2096 0.8145 H 0 0 0 0 0 0 -5.1633 10.2410 0.9138 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 13 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 6 7 1 0 0 0 6 27 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 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 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 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01225827 > 30.0235 > 4.83861e-05 > 1 > ZINC01225827-696 $$$$ ZINC01237938 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.7457 3.1876 0.0610 C 0 0 0 0 0 0 -2.5160 3.8701 0.0270 C 0 0 0 0 0 0 -1.2961 3.1543 0.0402 C 0 0 0 0 0 0 -1.3216 1.7346 0.0899 C 0 0 0 0 0 0 -0.1015 1.0237 0.1080 C 0 0 0 0 0 0 1.1248 1.7107 0.0732 C 0 0 0 0 0 0 1.1561 3.1216 0.0148 C 0 0 0 0 0 0 -0.0583 3.8443 0.0056 C 0 0 0 0 0 0 -0.0588 5.2226 -0.0295 O 0 0 0 0 0 0 1.0704 5.9845 -0.0312 C 0 0 0 0 0 0 1.0009 7.2126 -0.0491 O 0 0 0 0 0 0 2.3680 5.2487 -0.0225 C 0 0 0 0 0 0 2.4105 3.8957 -0.0211 C 0 0 0 0 0 0 3.7351 3.1295 -0.0435 C 0 0 0 0 0 0 4.9527 4.0118 -0.3657 C 0 0 0 0 0 0 4.8860 5.3428 0.3851 C 0 0 0 0 0 0 3.6228 6.1203 -0.0134 C 0 0 0 0 0 0 -2.5649 1.0549 0.1237 C 0 0 0 0 0 0 -3.7683 1.7830 0.1090 C 0 0 0 0 0 0 -2.6366 -0.3080 0.1711 O 0 0 0 0 0 0 -4.6730 3.7419 0.0503 H 0 0 0 0 0 0 -2.5218 4.9503 -0.0099 H 0 0 0 0 0 0 -0.0830 -0.0540 0.1509 H 0 0 0 0 0 0 2.0360 1.1327 0.0966 H 0 0 0 0 0 0 3.8666 2.6404 0.9226 H 0 0 0 0 0 0 3.6910 2.3456 -0.8001 H 0 0 0 0 0 0 5.8735 3.4814 -0.1199 H 0 0 0 0 0 0 4.9892 4.2079 -1.4385 H 0 0 0 0 0 0 4.8815 5.1557 1.4601 H 0 0 0 0 0 0 5.7737 5.9424 0.1792 H 0 0 0 0 0 0 3.7425 6.5465 -1.0103 H 0 0 0 0 0 0 3.4914 6.9607 0.6705 H 0 0 0 0 0 0 -4.7136 1.2602 0.1350 H 0 0 0 0 0 0 -1.7921 -0.7272 0.1738 H 0 0 0 0 0 0 1 19 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 2 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01237938 > 20.5836 > 8.68744e-05 > 1 > ZINC01237938-697 $$$$ ZINC01256578 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3839 1.2515 0.5102 C 0 0 0 0 0 0 -1.1385 1.8531 0.2036 O 0 0 0 0 0 0 -0.0149 1.1178 0.2886 C 0 0 0 0 0 0 -0.0047 -0.0680 0.6238 O 0 0 0 0 0 0 1.2144 1.8850 -0.0644 C 0 0 0 0 0 0 1.1630 3.2445 -0.4523 C 0 0 0 0 0 0 2.3460 3.9333 -0.7784 C 0 0 0 0 0 0 3.5867 3.2720 -0.7191 C 0 0 0 0 0 0 3.6662 1.9157 -0.3345 C 0 0 0 0 0 0 2.4699 1.2373 -0.0109 C 0 0 0 0 0 0 4.9667 1.2224 -0.2728 C 0 0 0 0 0 0 5.1100 -0.0897 -0.7734 C 0 0 0 0 0 0 6.3501 -0.7514 -0.7122 C 0 0 0 0 0 0 7.4681 -0.1094 -0.1497 C 0 0 0 0 0 0 7.3512 1.2081 0.3524 C 0 0 0 0 0 0 6.0978 1.8551 0.2902 C 0 0 0 0 0 0 8.4234 1.9223 0.9564 N 0 0 0 0 0 0 9.7439 1.6795 0.9100 C 0 0 0 0 0 0 10.2893 0.7664 0.2959 O 0 0 0 0 0 0 -2.5837 0.4110 -0.1558 H 0 0 0 0 0 0 -2.3981 0.8908 1.5396 H 0 0 0 0 0 0 -3.1873 1.9785 0.3924 H 0 0 0 0 0 0 0.2210 3.7714 -0.5059 H 0 0 0 0 0 0 2.3014 4.9702 -1.0787 H 0 0 0 0 0 0 4.4843 3.8113 -0.9842 H 0 0 0 0 0 0 2.5179 0.2006 0.2927 H 0 0 0 0 0 0 4.2634 -0.5951 -1.2155 H 0 0 0 0 0 0 6.4458 -1.7562 -1.0972 H 0 0 0 0 0 0 8.4005 -0.6523 -0.1087 H 0 0 0 0 0 0 5.9910 2.8549 0.6841 H 0 0 0 0 0 0 8.1631 2.7507 1.4662 H 0 0 0 0 0 0 10.2881 2.4339 1.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01256578 > 6.81807 > 8.6311e-05 > 1 > ZINC01256578-698 $$$$ ZINC01256667 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.0469 -0.6815 -0.2483 C 0 0 0 0 0 0 4.7716 -0.0643 -0.2368 O 0 0 0 0 0 0 3.6881 -0.8004 0.0696 C 0 0 0 0 0 0 3.7389 -1.9989 0.3504 O 0 0 0 0 0 0 2.4194 -0.0150 0.0373 C 0 0 0 0 0 0 1.1984 -0.6605 0.3350 C 0 0 0 0 0 0 -0.0158 0.0533 0.3104 C 0 0 0 0 0 0 -0.0376 1.4269 -0.0069 C 0 0 0 0 0 0 1.1804 2.0713 -0.3100 C 0 0 0 0 0 0 2.3975 1.3622 -0.2876 C 0 0 0 0 0 0 -1.3097 2.1709 -0.0241 C 0 0 0 0 0 0 -2.2728 1.8481 -1.0040 C 0 0 0 0 0 0 -3.5009 2.5311 -1.0656 C 0 0 0 0 0 0 -3.7816 3.5465 -0.1358 C 0 0 0 0 0 0 -2.8357 3.8767 0.8517 C 0 0 0 0 0 0 -1.5926 3.1995 0.9133 C 0 0 0 0 0 0 -0.6161 3.4675 1.9151 N 0 0 0 0 0 0 -0.4733 4.5375 2.7127 C 0 0 0 0 0 0 -1.1956 5.5309 2.7235 O 0 0 0 0 0 0 6.2908 -1.0879 0.7342 H 0 0 0 0 0 0 6.0796 -1.4919 -0.9778 H 0 0 0 0 0 0 6.8111 0.0483 -0.5149 H 0 0 0 0 0 0 1.1882 -1.7131 0.5829 H 0 0 0 0 0 0 -0.9395 -0.4584 0.5415 H 0 0 0 0 0 0 1.1794 3.1214 -0.5675 H 0 0 0 0 0 0 3.3101 1.8889 -0.5276 H 0 0 0 0 0 0 -2.0626 1.0689 -1.7225 H 0 0 0 0 0 0 -4.2266 2.2749 -1.8241 H 0 0 0 0 0 0 -4.7250 4.0718 -0.1738 H 0 0 0 0 0 0 -3.0937 4.6491 1.5604 H 0 0 0 0 0 0 0.1097 2.7710 1.9907 H 0 0 0 0 0 0 0.4061 4.4105 3.3627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01256667 > 9.30419 > 5.12854e-05 > 1 > ZINC01256667-699 $$$$ ZINC01257352 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3476 8.9379 3.3164 C 0 0 0 0 0 0 -3.2979 8.2289 2.5406 O 0 0 0 0 0 0 -2.8753 7.2687 1.6944 C 0 0 0 0 0 0 -1.6844 6.9886 1.5511 O 0 0 0 0 0 0 -4.0065 6.6096 0.9597 C 0 0 0 0 0 0 -5.2305 7.3130 0.8172 C 0 0 0 0 0 0 -6.3204 6.7493 0.1295 C 0 0 0 0 0 0 -6.2049 5.4667 -0.4282 C 0 0 0 0 0 0 -5.0009 4.7545 -0.2921 C 0 0 0 0 0 0 -3.8959 5.3035 0.3950 C 0 0 0 0 0 0 -2.6945 4.4591 0.5033 C 0 0 0 0 0 0 -2.5739 3.5234 1.5504 C 0 0 0 0 0 0 -1.4303 2.7098 1.6519 C 0 0 0 0 0 0 -0.3962 2.8220 0.7039 C 0 0 0 0 0 0 -0.5051 3.7484 -0.3604 C 0 0 0 0 0 0 -1.6564 4.5604 -0.4465 C 0 0 0 0 0 0 0.5046 3.9437 -1.3422 N 0 0 0 0 0 0 1.5226 3.1382 -1.6868 C 0 0 0 0 0 0 1.7559 2.0283 -1.2150 O 0 0 0 0 0 0 -2.8530 9.6699 3.9459 H 0 0 0 0 0 0 -1.7900 8.2587 3.9627 H 0 0 0 0 0 0 -1.6410 9.4676 2.6762 H 0 0 0 0 0 0 -5.3473 8.3055 1.2283 H 0 0 0 0 0 0 -7.2434 7.3024 0.0296 H 0 0 0 0 0 0 -7.0381 5.0267 -0.9569 H 0 0 0 0 0 0 -4.9226 3.7640 -0.7178 H 0 0 0 0 0 0 -3.3634 3.4327 2.2825 H 0 0 0 0 0 0 -1.3416 2.0000 2.4611 H 0 0 0 0 0 0 0.4747 2.1942 0.8198 H 0 0 0 0 0 0 -1.7563 5.2822 -1.2435 H 0 0 0 0 0 0 0.4311 4.7935 -1.8774 H 0 0 0 0 0 0 2.1258 3.6079 -2.4791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01257352 > 14.8595 > 0.000107576 > 1 > ZINC01257352-700 $$$$ ZINC01258200 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3381 1.1970 -0.2826 C 0 0 0 0 0 0 -1.0872 1.8381 -0.1054 O 0 0 0 0 0 0 0.0417 1.1119 -0.1936 C 0 0 0 0 0 0 0.0537 -0.0978 -0.4266 O 0 0 0 0 0 0 1.2763 1.9219 0.0172 C 0 0 0 0 0 0 1.2252 3.3116 0.2800 C 0 0 0 0 0 0 2.4126 4.0410 0.4790 C 0 0 0 0 0 0 3.6583 3.3902 0.4144 C 0 0 0 0 0 0 3.7339 2.0070 0.1468 C 0 0 0 0 0 0 2.5368 1.2849 -0.0448 C 0 0 0 0 0 0 5.0377 1.3235 0.0732 C 0 0 0 0 0 0 5.3524 0.3543 1.0499 C 0 0 0 0 0 0 6.5846 -0.3236 1.0276 C 0 0 0 0 0 0 7.5180 -0.0410 0.0160 C 0 0 0 0 0 0 7.2180 0.9168 -0.9697 C 0 0 0 0 0 0 5.9826 1.6104 -0.9475 C 0 0 0 0 0 0 5.6129 2.5589 -1.9436 N 0 0 0 0 0 0 6.3795 3.2356 -2.8130 C 0 0 0 0 0 0 7.6014 3.1571 -2.9103 O 0 0 0 0 0 0 -2.4072 0.7471 -1.2740 H 0 0 0 0 0 0 -2.4835 0.4158 0.4647 H 0 0 0 0 0 0 -3.1455 1.9217 -0.1799 H 0 0 0 0 0 0 0.2789 3.8309 0.3369 H 0 0 0 0 0 0 2.3674 5.1005 0.6869 H 0 0 0 0 0 0 4.5660 3.9549 0.5765 H 0 0 0 0 0 0 2.5916 0.2233 -0.2457 H 0 0 0 0 0 0 4.6392 0.1322 1.8305 H 0 0 0 0 0 0 6.8119 -1.0607 1.7843 H 0 0 0 0 0 0 8.4642 -0.5619 -0.0106 H 0 0 0 0 0 0 7.9507 1.0937 -1.7424 H 0 0 0 0 0 0 4.6330 2.7983 -1.9521 H 0 0 0 0 0 0 5.7552 3.8971 -3.4331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC01258200 > 6.80931 > 3.27936e-05 > 1 > ZINC01258200-701 $$$$ ZINC01275127 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1491 1.1914 -2.4962 C 0 0 0 0 0 0 -0.6803 1.5981 -1.2692 C 0 0 1 0 0 0 -1.6635 1.1345 -1.3744 H 0 0 0 0 0 0 -0.0533 1.0713 0.0379 C 0 0 0 0 0 0 -0.7548 1.6294 1.2686 C 0 0 0 0 0 0 -1.5090 2.7521 1.2613 C 0 0 0 0 0 0 -2.1372 3.1413 2.5485 C 0 0 0 0 0 0 -1.9929 2.4711 3.6331 N 0 0 0 0 0 0 -1.2074 1.3061 3.6294 C 0 0 0 0 0 0 -1.0469 0.6113 4.7107 N 0 0 0 0 0 0 -0.2635 -0.5460 4.6898 C 0 0 0 0 0 0 -0.8519 -1.7968 4.4047 C 0 0 0 0 0 0 -0.0615 -2.9626 4.3846 C 0 0 0 0 0 0 1.3169 -2.8842 4.6581 C 0 0 0 0 0 0 1.9054 -1.6409 4.9559 C 0 0 0 0 0 0 1.1165 -0.4741 4.9764 C 0 0 0 0 0 0 2.0764 -4.0037 4.6333 F 0 0 0 0 0 0 -0.5941 0.8973 2.4394 N 0 0 0 0 0 0 -0.0316 0.0580 2.4355 H 0 0 0 0 0 0 -1.6919 3.5460 0.0262 C 0 0 0 0 0 0 -2.4253 4.5308 -0.0525 O 0 0 0 0 0 0 -0.8931 3.1246 -1.2117 C 0 0 0 0 0 0 0.2587 0.1080 -2.5575 H 0 0 0 0 0 0 -0.3262 1.5234 -3.4202 H 0 0 0 0 0 0 1.1495 1.6249 -2.4652 H 0 0 0 0 0 0 -0.0713 -0.0197 0.0539 H 0 0 0 0 0 0 0.9951 1.3706 0.0888 H 0 0 0 0 0 0 -2.7428 4.0512 2.5219 H 0 0 0 0 0 0 -1.9122 -1.8628 4.2058 H 0 0 0 0 0 0 -0.5105 -3.9202 4.1669 H 0 0 0 0 0 0 2.9613 -1.5871 5.1752 H 0 0 0 0 0 0 1.5699 0.4771 5.2169 H 0 0 0 0 0 0 0.0657 3.6429 -1.1908 H 0 0 0 0 0 0 -1.4204 3.4679 -2.1023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01275127 > 2_S_22_4_1_3 > 9.54914 > 0.000138082 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC01275127-702 $$$$ ZINC01275129 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.4367 3.3585 0.6181 C 0 0 0 0 0 0 7.1237 4.1363 0.7909 C 0 0 2 0 0 0 6.9577 4.2581 1.8634 H 0 0 0 0 0 0 5.9232 3.3550 0.2185 C 0 0 0 0 0 0 4.6531 4.1946 0.2078 C 0 0 0 0 0 0 4.6433 5.5461 0.2596 C 0 0 0 0 0 0 3.3125 6.2033 0.2605 C 0 0 0 0 0 0 2.2068 5.5539 0.2141 N 0 0 0 0 0 0 2.2285 4.1501 0.1608 C 0 0 0 0 0 0 1.1264 3.4712 0.1145 N 0 0 0 0 0 0 1.1653 2.0750 0.0632 C 0 0 0 0 0 0 1.1570 1.3200 1.2557 C 0 0 0 0 0 0 1.1956 -0.0871 1.2028 C 0 0 0 0 0 0 1.2333 -0.7446 -0.0410 C 0 0 0 0 0 0 1.2283 0.0038 -1.2329 C 0 0 0 0 0 0 1.1898 1.4110 -1.1819 C 0 0 0 0 0 0 1.2758 -2.0961 -0.0909 F 0 0 0 0 0 0 3.4595 3.4836 0.1582 N 0 0 0 0 0 0 3.4756 2.4740 0.1229 H 0 0 0 0 0 0 5.9023 6.3215 0.3120 C 0 0 0 0 0 0 5.9485 7.5449 0.4346 O 0 0 0 0 0 0 7.2175 5.5471 0.1748 C 0 0 0 0 0 0 9.2733 3.8933 1.0697 H 0 0 0 0 0 0 8.3811 2.3789 1.0946 H 0 0 0 0 0 0 8.6743 3.2022 -0.4348 H 0 0 0 0 0 0 6.1346 3.0593 -0.8106 H 0 0 0 0 0 0 5.7647 2.4358 0.7850 H 0 0 0 0 0 0 3.3258 7.2957 0.3030 H 0 0 0 0 0 0 1.1163 1.8210 2.2125 H 0 0 0 0 0 0 1.1891 -0.6657 2.1144 H 0 0 0 0 0 0 1.2469 -0.5053 -2.1850 H 0 0 0 0 0 0 1.1744 1.9820 -2.0994 H 0 0 0 0 0 0 7.4669 5.4850 -0.8846 H 0 0 0 0 0 0 8.0121 6.1188 0.6552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01275129 > 2_R_22_4_1_3 > 9.54914 > 0.00010993 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC01275129-703 $$$$ ZINC01278851 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.1439 6.3667 0.0460 C 0 0 0 0 0 0 0.0489 5.5969 0.0317 O 0 0 0 0 0 0 -0.0633 4.2239 0.0255 C 0 0 0 0 0 0 1.1354 3.4855 0.0112 C 0 0 0 0 0 0 1.1158 2.0772 0.0039 C 0 0 0 0 0 0 -0.1087 1.3745 0.0108 C 0 0 0 0 0 0 -1.3115 2.1131 0.0251 C 0 0 0 0 0 0 -1.2937 3.5224 0.0324 C 0 0 0 0 0 0 -0.1383 -0.0956 0.0033 C 0 0 0 0 0 0 -1.2402 -0.9362 0.0093 C 0 0 0 0 0 0 -0.7531 -2.2288 -0.0022 N 0 0 0 0 0 0 -1.3563 -3.4657 -0.0031 C 0 0 0 0 0 0 -0.5625 -4.6058 -0.0167 C 0 0 0 0 0 0 0.8425 -4.4234 -0.0291 C 0 0 0 0 0 0 1.3945 -3.1935 -0.0277 C 0 0 0 0 0 0 0.5826 -2.0398 -0.0139 C 0 0 0 0 0 0 1.0574 -0.8345 -0.0120 N 0 0 0 0 0 0 2.7829 -3.3584 -0.0418 N 0 0 0 0 0 0 3.4396 -2.5930 -0.0440 H 0 0 0 0 0 0 3.0689 -4.6675 -0.0515 C 0 0 0 0 0 0 4.1842 -5.1694 -0.0648 O 0 0 0 0 0 0 1.9016 -5.3335 -0.0440 N 0 0 0 0 0 0 1.8099 -6.3361 -0.0484 H 0 0 0 0 0 0 -1.7511 6.1773 -0.8402 H 0 0 0 0 0 0 -1.7358 6.1680 0.9404 H 0 0 0 0 0 0 -0.8879 7.4261 0.0493 H 0 0 0 0 0 0 2.0818 4.0061 0.0058 H 0 0 0 0 0 0 2.0504 1.5354 -0.0070 H 0 0 0 0 0 0 -2.2608 1.6011 0.0306 H 0 0 0 0 0 0 -2.2392 4.0418 0.0434 H 0 0 0 0 0 0 -2.3004 -0.7451 0.0203 H 0 0 0 0 0 0 -2.4402 -3.4891 0.0071 H 0 0 0 0 0 0 -1.0068 -5.5973 -0.0178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC01278851 > 7.75736 > 0.000105896 > 1 > ZINC01278851-704 $$$$ ZINC01299575 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 3.8692 -2.9824 3.0270 C 0 0 0 0 0 0 2.5452 -2.5643 2.3639 C 0 0 0 0 0 0 2.4437 -2.7742 0.8250 C 0 0 1 0 0 0 1.0609 -2.2274 0.3743 C 0 0 0 0 0 0 0.9860 -0.7175 0.2947 C 0 0 0 0 0 0 -0.2342 -0.0576 0.5514 C 0 0 0 0 0 0 -0.3077 1.3453 0.4747 C 0 0 0 0 0 0 0.8394 2.0880 0.1415 C 0 0 0 0 0 0 2.0557 1.4264 -0.1162 C 0 0 0 0 0 0 2.1408 0.0157 -0.0477 C 0 0 0 0 0 0 3.4111 -0.6980 -0.2979 C 0 0 0 0 0 0 3.5880 -2.0009 0.1032 C 0 0 0 0 0 0 4.8757 -2.6697 -0.2397 C 0 0 0 0 0 0 5.2047 -3.8117 0.0935 O 0 0 0 0 0 0 5.7220 -1.8993 -0.9586 N 0 0 0 0 0 0 6.9811 -2.2077 -1.4343 C 0 0 0 0 0 0 7.5064 -1.2042 -2.0605 N 0 0 0 0 0 0 6.6083 -0.2263 -2.0037 N 0 0 0 0 0 0 6.7600 0.6849 -2.4150 H 0 0 0 0 0 0 5.4774 -0.6061 -1.3224 C 0 0 0 0 0 0 4.3891 0.0088 -1.0241 N 0 0 0 0 0 0 2.3845 -4.2932 0.5088 C 0 0 0 0 0 0 4.7080 -2.3879 2.6663 H 0 0 0 0 0 0 3.8164 -2.8375 4.1061 H 0 0 0 0 0 0 4.1022 -4.0324 2.8536 H 0 0 0 0 0 0 2.3769 -1.5116 2.5969 H 0 0 0 0 0 0 1.7332 -3.1016 2.8559 H 0 0 0 0 0 0 0.2663 -2.6017 1.0215 H 0 0 0 0 0 0 0.8287 -2.5920 -0.6277 H 0 0 0 0 0 0 -1.1176 -0.6242 0.8080 H 0 0 0 0 0 0 -1.2420 1.8507 0.6722 H 0 0 0 0 0 0 0.7891 3.1655 0.0841 H 0 0 0 0 0 0 2.9280 2.0126 -0.3650 H 0 0 0 0 0 0 7.4025 -3.1999 -1.2593 H 0 0 0 0 0 0 3.1921 -4.8629 0.9646 H 0 0 0 0 0 0 1.4634 -4.7391 0.8856 H 0 0 0 0 0 0 2.4164 -4.4796 -0.5653 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 12 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 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 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01299575 > 3_S_12_4_2_22 > 32.2543 > 8.86586e-05 > 1 > 3_S_12_4_2_22 > 3_S_12_4_2_22 > ZINC01299575-705 $$$$ ZINC01299576 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 3.1451 0.8106 -3.2772 C 0 0 0 0 0 0 2.1615 0.0032 -2.4124 C 0 0 0 0 0 0 2.4187 0.0126 -0.8773 C 0 0 2 0 0 0 1.2770 -0.8052 -0.2125 C 0 0 0 0 0 0 -0.0415 -0.0676 -0.1178 C 0 0 0 0 0 0 -1.2558 -0.7834 -0.1769 C 0 0 0 0 0 0 -2.4827 -0.1009 -0.0855 C 0 0 0 0 0 0 -2.4948 1.2977 0.0647 C 0 0 0 0 0 0 -1.2811 2.0095 0.1253 C 0 0 0 0 0 0 -0.0409 1.3337 0.0402 C 0 0 0 0 0 0 1.2445 2.0627 0.0848 C 0 0 0 0 0 0 2.4121 1.4764 -0.3429 C 0 0 0 0 0 0 3.6760 2.2558 -0.2094 C 0 0 0 0 0 0 4.7907 1.8908 -0.5936 O 0 0 0 0 0 0 3.5176 3.4670 0.3692 N 0 0 0 0 0 0 4.4711 4.4285 0.6394 C 0 0 0 0 0 0 3.9404 5.4791 1.1777 N 0 0 0 0 0 0 2.6385 5.2274 1.2661 N 0 0 0 0 0 0 1.9754 5.8867 1.6509 H 0 0 0 0 0 0 2.3203 3.9862 0.7707 C 0 0 0 0 0 0 1.2090 3.3523 0.6496 N 0 0 0 0 0 0 3.7094 -0.7901 -0.5601 C 0 0 0 0 0 0 3.1023 1.8757 -3.0518 H 0 0 0 0 0 0 4.1749 0.4804 -3.1458 H 0 0 0 0 0 0 2.9026 0.6986 -4.3341 H 0 0 0 0 0 0 2.1581 -1.0268 -2.7717 H 0 0 0 0 0 0 1.1577 0.3815 -2.6129 H 0 0 0 0 0 0 1.5530 -1.0582 0.8124 H 0 0 0 0 0 0 1.1306 -1.7560 -0.7274 H 0 0 0 0 0 0 -1.2509 -1.8575 -0.2925 H 0 0 0 0 0 0 -3.4125 -0.6490 -0.1317 H 0 0 0 0 0 0 -3.4341 1.8269 0.1324 H 0 0 0 0 0 0 -1.3091 3.0835 0.2351 H 0 0 0 0 0 0 5.5193 4.2407 0.3972 H 0 0 0 0 0 0 3.5817 -1.8489 -0.7882 H 0 0 0 0 0 0 4.5732 -0.4691 -1.1393 H 0 0 0 0 0 0 3.9760 -0.7180 0.4949 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 12 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 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 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01299576 > 3_R_12_4_2_22 > 32.2543 > 8.82284e-05 > 1 > 3_R_12_4_2_22 > 3_R_12_4_2_22 > ZINC01299576-706 $$$$ ZINC01331318 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6956 2.0711 -0.0260 C 0 0 0 0 0 0 2.3483 1.3802 -0.0114 C 0 0 0 0 0 0 1.1560 2.1199 0.0232 C 0 0 0 0 0 0 -0.0483 1.3788 0.0325 C 0 0 0 0 0 0 -1.3276 1.7643 0.0629 N 0 0 0 0 0 0 -2.1121 0.6187 0.0573 N 0 0 0 0 0 0 -1.3160 -0.4562 0.0236 C 0 0 0 0 0 0 -0.0188 -0.0288 0.0071 N 0 0 0 0 0 0 1.2291 -0.6639 -0.0275 C 0 0 0 0 0 0 2.3810 0.0359 -0.0365 N 0 0 0 0 0 0 1.3630 -1.9943 -0.0538 N 0 0 0 0 0 0 -1.8491 -2.1417 0.0038 S 0 0 0 0 0 0 -3.6448 -1.8759 0.0419 C 0 0 0 0 0 0 -4.3510 -3.2177 0.0313 C 0 0 0 0 0 0 -4.6979 -3.8264 -1.1932 C 0 0 0 0 0 0 -5.3499 -5.0751 -1.2028 C 0 0 0 0 0 0 -5.6545 -5.7204 0.0114 C 0 0 0 0 0 0 -5.3045 -5.1181 1.2354 C 0 0 0 0 0 0 -4.6525 -3.8695 1.2456 C 0 0 0 0 0 0 4.1875 1.9163 -0.9866 H 0 0 0 0 0 0 3.5955 3.1441 0.1386 H 0 0 0 0 0 0 4.3385 1.6664 0.7564 H 0 0 0 0 0 0 1.1322 3.1994 0.0420 H 0 0 0 0 0 0 0.5665 -2.6186 -0.0501 H 0 0 0 0 0 0 2.2811 -2.4117 -0.0785 H 0 0 0 0 0 0 -3.9193 -1.3146 0.9361 H 0 0 0 0 0 0 -3.9519 -1.2836 -0.8212 H 0 0 0 0 0 0 -4.4616 -3.3388 -2.1280 H 0 0 0 0 0 0 -5.6143 -5.5387 -2.1421 H 0 0 0 0 0 0 -6.1535 -6.6786 0.0037 H 0 0 0 0 0 0 -5.5342 -5.6148 2.1669 H 0 0 0 0 0 0 -4.3813 -3.4150 2.1877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01331318 > 1.48591 > 0.000117771 > 1 > ZINC01331318-707 $$$$ ZINC01344501 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -6.4589 1.1089 1.3835 C 0 0 0 0 0 0 -5.8375 1.6048 0.2251 C 0 0 0 0 0 0 -4.4356 1.7189 0.1663 C 0 0 0 0 0 0 -3.6239 1.3402 1.2657 C 0 0 0 0 0 0 -4.2696 0.8504 2.4358 C 0 0 0 0 0 0 -5.6743 0.7342 2.4877 C 0 0 0 0 0 0 -3.5169 0.4765 3.5652 C 0 0 0 0 0 0 -2.1184 0.5894 3.5475 C 0 0 0 0 0 0 -1.4699 1.0661 2.3963 C 0 0 0 0 0 0 -2.2007 1.4355 1.2410 C 0 0 0 0 0 0 -1.4196 1.9292 0.0156 C 0 0 1 0 0 0 -1.9844 1.7798 -0.9014 H 0 0 0 0 0 0 -1.0587 3.3991 0.1142 C 0 0 0 0 0 0 0.1914 3.8151 0.1388 C 0 0 0 0 0 0 0.2950 5.3024 0.0578 C 0 0 0 0 0 0 -1.0794 5.6625 -0.0897 O 0 0 0 0 0 0 -1.9110 4.5786 -0.0655 C 0 0 0 0 0 0 -3.1300 4.6051 -0.2079 O 0 0 0 0 0 0 1.2667 2.9300 0.0725 N 0 0 0 0 0 0 1.1041 1.6003 -0.0765 C 0 0 0 0 0 0 2.0595 0.8439 -0.1490 O 0 0 0 0 0 0 -0.1688 1.1579 -0.1829 N 0 0 0 0 0 0 -7.5349 1.0237 1.4282 H 0 0 0 0 0 0 -6.4371 1.9071 -0.6212 H 0 0 0 0 0 0 -4.0209 2.1258 -0.7407 H 0 0 0 0 0 0 -6.1581 0.3605 3.3783 H 0 0 0 0 0 0 -4.0095 0.1069 4.4528 H 0 0 0 0 0 0 -1.5421 0.3081 4.4170 H 0 0 0 0 0 0 -0.3928 1.1439 2.4127 H 0 0 0 0 0 0 0.7122 5.7219 0.9737 H 0 0 0 0 0 0 0.8864 5.6195 -0.8015 H 0 0 0 0 0 0 2.2097 3.2879 0.0891 H 0 0 0 0 0 0 -0.2660 0.1624 -0.3127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 M END > ZINC01344501 > 11_S_22_13_10_12 > 15.6468 > 0.000123806 > 1 > 11_S_22_13_10_12 > 11_S_22_13_10_12 > ZINC01344501-708 $$$$ ZINC01368932 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4011 -0.9520 -4.3153 C 0 0 0 0 0 0 1.3235 0.0721 -4.0332 C 0 0 0 0 0 0 0.8875 0.2912 -2.6964 C 0 0 0 0 0 0 -0.0907 1.2202 -2.4359 C 0 0 0 0 0 0 -0.6112 1.9018 -3.4868 N 0 0 0 0 0 0 -0.1626 1.6650 -4.7894 C 0 0 0 0 0 0 0.7941 0.7586 -5.0448 N 0 0 0 0 0 0 -0.8373 2.4634 -5.6116 N 0 0 0 0 0 0 -1.6672 3.1492 -4.7723 C 0 0 0 0 0 0 -1.5811 2.8589 -3.4787 N 0 0 0 0 0 0 -0.5665 1.4945 -1.2065 N 0 0 0 0 0 0 -0.2568 0.8367 0.0535 C 0 0 0 0 0 0 -0.9270 1.4571 1.2684 C 0 0 0 0 0 0 -1.1907 2.8449 1.3240 C 0 0 0 0 0 0 -1.8040 3.4068 2.4612 C 0 0 0 0 0 0 -2.1510 2.5870 3.5522 C 0 0 0 0 0 0 -1.8786 1.2060 3.5070 C 0 0 0 0 0 0 -1.2655 0.6424 2.3717 C 0 0 0 0 0 0 -1.0008 -0.6858 2.3467 F 0 0 0 0 0 0 3.3206 -0.6907 -3.7917 H 0 0 0 0 0 0 2.0816 -1.9408 -3.9864 H 0 0 0 0 0 0 2.6213 -1.0042 -5.3825 H 0 0 0 0 0 0 1.3307 -0.2779 -1.8865 H 0 0 0 0 0 0 -2.3633 3.8941 -5.1341 H 0 0 0 0 0 0 -1.3307 2.1626 -1.2177 H 0 0 0 0 0 0 -0.5492 -0.2119 -0.0219 H 0 0 0 0 0 0 0.8216 0.8547 0.2154 H 0 0 0 0 0 0 -0.9174 3.4875 0.4995 H 0 0 0 0 0 0 -2.0052 4.4682 2.4968 H 0 0 0 0 0 0 -2.6209 3.0168 4.4249 H 0 0 0 0 0 0 -2.1369 0.5735 4.3433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC01368932 > -8.51959 > 5.08617e-05 > 1 > ZINC01368932-709 $$$$ ZINC01386109 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.3794 3.3067 -2.3783 C 0 0 0 0 0 0 -3.9076 3.5076 -2.0029 C 0 0 0 0 0 0 -3.7309 3.9242 -0.5330 C 0 0 0 0 0 0 -2.3350 4.1568 -0.1881 N 0 0 0 0 0 0 -1.3571 3.1761 -0.0513 C 0 0 0 0 0 0 -1.3535 1.7773 -0.2162 C 0 0 0 0 0 0 -0.1620 1.0596 0.0121 C 0 0 0 0 0 0 1.0090 1.7403 0.4064 C 0 0 0 0 0 0 0.9955 3.1411 0.5784 C 0 0 0 0 0 0 -0.1861 3.8784 0.3533 C 0 0 0 0 0 0 -0.4290 5.2294 0.4796 N 0 0 0 0 0 0 -1.7136 5.3279 0.1210 C 0 0 0 0 0 0 -2.3724 6.6414 0.1770 C 0 0 0 0 0 0 -2.2812 7.3583 1.3256 C 0 0 0 0 0 0 -2.8482 8.6850 1.4532 C 0 0 0 0 0 0 -3.4479 9.2189 0.3795 C 0 0 0 0 0 0 -3.5113 8.5067 -0.8211 N 0 0 0 0 0 0 -3.9406 8.9480 -1.6196 H 0 0 0 0 0 0 -3.0013 7.2690 -1.0061 C 0 0 0 0 0 0 -3.0913 6.7553 -2.1174 O 0 0 0 0 0 0 -5.9481 4.2271 -2.2422 H 0 0 0 0 0 0 -5.4757 3.0107 -3.4233 H 0 0 0 0 0 0 -5.8421 2.5304 -1.7683 H 0 0 0 0 0 0 -3.4724 4.2618 -2.6590 H 0 0 0 0 0 0 -3.3596 2.5867 -2.2020 H 0 0 0 0 0 0 -4.1141 3.1435 0.1252 H 0 0 0 0 0 0 -4.3176 4.8165 -0.3167 H 0 0 0 0 0 0 -2.2538 1.2642 -0.5161 H 0 0 0 0 0 0 -0.1438 -0.0149 -0.1150 H 0 0 0 0 0 0 1.9212 1.1860 0.5805 H 0 0 0 0 0 0 1.8864 3.6665 0.8852 H 0 0 0 0 0 0 -1.7671 6.9250 2.1717 H 0 0 0 0 0 0 -2.7887 9.2267 2.3873 H 0 0 0 0 0 0 -3.9048 10.1982 0.3539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC01386109 > 32.9738 > 0.000135129 > 1 > ZINC01386109-710 $$$$ ZINC01386109 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5449 3.0965 -1.7251 C 0 0 0 0 0 0 -4.0758 3.5085 -1.5900 C 0 0 0 0 0 0 -3.6878 3.8080 -0.1340 C 0 0 0 0 0 0 -2.2711 4.2032 -0.0155 N 0 0 0 0 0 0 -1.3092 3.1852 -0.0167 C 0 0 0 0 0 0 -1.4143 1.7957 -0.0539 C 0 0 0 0 0 0 -0.2092 1.0599 -0.0592 C 0 0 0 0 0 0 1.0450 1.7071 -0.0321 C 0 0 0 0 0 0 1.1438 3.1167 0.0008 C 0 0 0 0 0 0 -0.0544 3.8294 0.0094 C 0 0 0 0 0 0 -1.6565 5.4316 0.0245 C 0 0 0 0 0 0 -2.2670 6.7817 0.0637 C 0 0 0 0 0 0 -3.3796 7.0317 0.7984 C 0 0 0 0 0 0 -4.0202 8.3314 0.7997 C 0 0 0 0 0 0 -3.4904 9.2989 0.0370 C 0 0 0 0 0 0 -2.3419 9.0544 -0.7207 N 0 0 0 0 0 0 -1.9643 9.8155 -1.2675 H 0 0 0 0 0 0 -1.6852 7.8750 -0.7419 C 0 0 0 0 0 0 -0.6372 7.7629 -1.3751 O 0 0 0 0 0 0 -6.2120 3.8843 -1.3732 H 0 0 0 0 0 0 -5.7981 2.8932 -2.7664 H 0 0 0 0 0 0 -5.7606 2.1946 -1.1514 H 0 0 0 0 0 0 -3.8964 4.3900 -2.2076 H 0 0 0 0 0 0 -3.4474 2.7162 -1.9980 H 0 0 0 0 0 0 -3.8720 2.9484 0.5120 H 0 0 0 0 0 0 -4.3243 4.6022 0.2447 H 0 0 0 0 0 0 -2.3720 1.2943 -0.0841 H 0 0 0 0 0 0 -0.2501 -0.0235 -0.0888 H 0 0 0 0 0 0 1.9483 1.1069 -0.0410 H 0 0 0 0 0 0 2.1096 3.6035 0.0147 H 0 0 0 0 0 0 -3.8040 6.2588 1.4195 H 0 0 0 0 0 0 -4.9077 8.5154 1.3914 H 0 0 0 0 0 0 -3.8864 10.3024 -0.0445 H 0 0 0 0 0 0 -0.3128 5.1977 0.0273 N 0 3 0 0 0 0 0.3535 5.9594 -0.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 34 2 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01386109 > 49.9528 > 9.45554e-05 > 1 > ZINC01386109-711 $$$$ ZINC01386109 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5449 3.0965 -1.7251 C 0 0 0 0 0 0 -4.0758 3.5085 -1.5900 C 0 0 0 0 0 0 -3.6878 3.8080 -0.1340 C 0 0 0 0 0 0 -2.2711 4.2032 -0.0155 N 0 0 0 0 0 0 -1.3092 3.1852 -0.0167 C 0 0 0 0 0 0 -1.4143 1.7957 -0.0539 C 0 0 0 0 0 0 -0.2092 1.0599 -0.0592 C 0 0 0 0 0 0 1.0450 1.7071 -0.0321 C 0 0 0 0 0 0 1.1438 3.1167 0.0008 C 0 0 0 0 0 0 -0.0544 3.8294 0.0094 C 0 0 0 0 0 0 -1.6565 5.4316 0.0245 C 0 0 0 0 0 0 -2.2670 6.7817 0.0637 C 0 0 0 0 0 0 -3.3796 7.0317 0.7984 C 0 0 0 0 0 0 -4.0202 8.3314 0.7997 C 0 0 0 0 0 0 -3.4904 9.2989 0.0370 C 0 0 0 0 0 0 -2.3419 9.0544 -0.7207 N 0 0 0 0 0 0 -1.9643 9.8155 -1.2675 H 0 0 0 0 0 0 -1.6852 7.8750 -0.7419 C 0 0 0 0 0 0 -0.6372 7.7629 -1.3751 O 0 0 0 0 0 0 -6.2120 3.8843 -1.3732 H 0 0 0 0 0 0 -5.7981 2.8932 -2.7664 H 0 0 0 0 0 0 -5.7606 2.1946 -1.1514 H 0 0 0 0 0 0 -3.8964 4.3900 -2.2076 H 0 0 0 0 0 0 -3.4474 2.7162 -1.9980 H 0 0 0 0 0 0 -3.8720 2.9484 0.5120 H 0 0 0 0 0 0 -4.3243 4.6022 0.2447 H 0 0 0 0 0 0 -2.3720 1.2943 -0.0841 H 0 0 0 0 0 0 -0.2501 -0.0235 -0.0888 H 0 0 0 0 0 0 1.9483 1.1069 -0.0410 H 0 0 0 0 0 0 2.1096 3.6035 0.0147 H 0 0 0 0 0 0 -3.8040 6.2588 1.4195 H 0 0 0 0 0 0 -4.9077 8.5154 1.3914 H 0 0 0 0 0 0 -3.8864 10.3024 -0.0445 H 0 0 0 0 0 0 -0.3128 5.1977 0.0273 N 0 3 0 0 0 0 0.3535 5.9594 -0.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 34 2 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01386109 > 49.9528 > 9.45554e-05 > 1 > ZINC01386109-712 $$$$ ZINC01386109 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6748 3.6821 -1.7466 C 0 0 0 0 0 0 -4.1803 3.9839 -1.5946 C 0 0 0 0 0 0 -3.6782 3.7504 -0.1616 C 0 0 0 0 0 0 -2.2541 4.0297 -0.0371 N 0 0 0 0 0 0 -1.2420 3.0748 0.0177 C 0 0 0 0 0 0 -1.2270 1.6664 0.0097 C 0 0 0 0 0 0 0.0088 0.9913 0.0725 C 0 0 0 0 0 0 1.2126 1.7239 0.1386 C 0 0 0 0 0 0 1.1891 3.1349 0.1397 C 0 0 0 0 0 0 -0.0376 3.8283 0.0789 C 0 0 0 0 0 0 -0.2970 5.1836 0.0540 N 0 0 0 0 0 0 -1.6318 5.2400 0.0136 C 0 0 0 0 0 0 -2.3085 6.5390 -0.0243 C 0 0 0 0 0 0 -3.3109 6.8547 0.9156 C 0 0 0 0 0 0 -3.9672 8.0959 0.8363 C 0 0 0 0 0 0 -3.5862 8.9859 -0.1811 C 0 0 0 0 0 0 -2.6143 8.7086 -1.0694 N 0 0 0 0 0 0 -0.3896 6.6369 -1.5136 H 0 0 0 0 0 0 -1.9801 7.5224 -0.9874 C 0 0 0 0 0 0 -0.9682 7.3012 -1.8711 O 0 0 0 0 0 0 -6.2750 4.3195 -1.0965 H 0 0 0 0 0 0 -6.0026 3.8544 -2.7722 H 0 0 0 0 0 0 -5.8966 2.6438 -1.4983 H 0 0 0 0 0 0 -3.9945 5.0169 -1.8927 H 0 0 0 0 0 0 -3.6147 3.3594 -2.2879 H 0 0 0 0 0 0 -3.8597 2.7159 0.1305 H 0 0 0 0 0 0 -4.2358 4.3580 0.5480 H 0 0 0 0 0 0 -2.1493 1.1093 -0.0464 H 0 0 0 0 0 0 0.0366 -0.0906 0.0680 H 0 0 0 0 0 0 2.1586 1.2014 0.1854 H 0 0 0 0 0 0 2.1083 3.6983 0.1860 H 0 0 0 0 0 0 -3.5736 6.1553 1.6948 H 0 0 0 0 0 0 -4.7427 8.3644 1.5384 H 0 0 0 0 0 0 -4.0667 9.9483 -0.2778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 15 2 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 M END > ZINC01386109 > -3.71148 > 8.07231e-05 > 1 > ZINC01386109-713 $$$$ ZINC01388039 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.9053 7.2192 0.0558 C 0 0 0 0 0 0 -1.9069 6.2139 0.0434 O 0 0 0 0 0 0 -2.2806 4.9280 0.0415 C 0 0 0 0 0 0 -3.4466 4.5302 0.0498 O 0 0 0 0 0 0 -1.0826 3.9833 0.0275 C 0 0 0 0 0 0 -1.5649 2.2306 0.0235 S 0 0 0 0 0 0 -0.0447 1.3468 0.0067 C 0 0 0 0 0 0 -0.0103 -0.0464 -0.0003 C 0 0 0 0 0 0 1.2648 -0.6550 -0.0138 C 0 0 0 0 0 0 1.0249 -2.0769 -0.0186 C 0 0 0 0 0 0 1.8475 -3.2260 -0.0310 C 0 0 0 0 0 0 1.2890 -4.5198 -0.0326 C 0 0 0 0 0 0 -0.1092 -4.6843 -0.0218 C 0 0 0 0 0 0 -0.9505 -3.5560 -0.0094 C 0 0 0 0 0 0 -0.3906 -2.2637 -0.0078 C 0 0 0 0 0 0 -1.0061 -1.0161 0.0033 N 0 0 0 0 0 0 -2.0005 -0.8322 0.0124 H 0 0 0 0 0 0 2.3939 0.0565 -0.0197 N 0 0 0 0 0 0 2.2145 1.3774 -0.0119 C 0 0 0 0 0 0 1.0796 2.0693 0.0008 N 0 0 0 0 0 0 -3.5445 7.1429 -0.8248 H 0 0 0 0 0 0 -3.5296 7.1359 0.9465 H 0 0 0 0 0 0 -2.4410 8.2052 0.0558 H 0 0 0 0 0 0 -0.4615 4.1790 0.9013 H 0 0 0 0 0 0 -0.4757 4.1869 -0.8544 H 0 0 0 0 0 0 2.9197 -3.0959 -0.0392 H 0 0 0 0 0 0 1.9355 -5.3855 -0.0421 H 0 0 0 0 0 0 -0.5362 -5.6768 -0.0230 H 0 0 0 0 0 0 -2.0229 -3.6860 -0.0011 H 0 0 0 0 0 0 3.1175 1.9690 -0.0165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC01388039 > -97.4478 > 0.000173419 > 1 > ZINC01388039-714 $$$$ ZINC01390108 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.5105 -7.4237 0.2095 C 0 0 0 0 0 0 -0.0547 -7.0273 0.0762 C 0 0 0 0 0 0 0.9204 -7.9969 -0.2256 C 0 0 0 0 0 0 2.2708 -7.6224 -0.3522 C 0 0 0 0 0 0 2.6648 -6.2784 -0.1760 C 0 0 0 0 0 0 1.6854 -5.2985 0.1422 C 0 0 0 0 0 0 0.3322 -5.6850 0.2602 C 0 0 0 0 0 0 2.0153 -3.9340 0.3493 N 0 0 0 0 0 0 1.4412 -2.8045 -0.2048 C 0 0 0 0 0 0 2.0744 -1.7126 0.3018 C 0 0 0 0 0 0 3.0496 -2.2378 1.1904 C 0 0 0 0 0 0 3.0056 -3.5667 1.2143 N 0 0 0 0 0 0 1.7944 -0.3624 -0.0090 N 0 0 0 0 0 0 2.3673 0.7499 0.4556 C 0 0 0 0 0 0 1.8599 1.8649 -0.0498 N 0 0 0 0 0 0 0.9105 1.3391 -0.8784 C 0 0 0 0 0 0 0.8290 0.0066 -0.8917 N 0 0 0 0 0 0 0.4196 -2.8114 -1.1040 O 0 0 0 0 0 0 4.1318 -5.9228 -0.3513 C 0 0 0 0 0 0 -1.7465 -7.6432 1.2509 H 0 0 0 0 0 0 -2.1635 -6.6189 -0.1296 H 0 0 0 0 0 0 -1.7311 -8.3089 -0.3877 H 0 0 0 0 0 0 0.6380 -9.0306 -0.3649 H 0 0 0 0 0 0 3.0059 -8.3772 -0.5904 H 0 0 0 0 0 0 -0.4138 -4.9400 0.4960 H 0 0 0 0 0 0 3.7704 -1.7196 1.8056 H 0 0 0 0 0 0 3.1717 0.7505 1.1777 H 0 0 0 0 0 0 0.2623 1.9528 -1.4877 H 0 0 0 0 0 0 0.2636 -1.8931 -1.3060 H 0 0 0 0 0 0 4.5965 -5.7572 0.6209 H 0 0 0 0 0 0 4.6777 -6.7190 -0.8572 H 0 0 0 0 0 0 4.2414 -5.0155 -0.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01390108 > 24.731 > 6.42322e-05 > 1 > ZINC01390108-715 $$$$ ZINC01390273 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9952 2.9009 0.7818 C 0 0 0 0 0 0 -1.2495 2.6967 2.2387 C 0 0 0 0 0 0 -2.3812 3.0531 2.8404 N 0 0 0 0 0 0 -2.2147 2.7010 4.1579 N 0 0 0 0 0 0 -0.9917 2.1651 4.2570 C 0 0 0 0 0 0 -0.3471 2.1310 3.0656 N 0 0 0 0 0 0 0.9725 1.6093 2.7323 C 0 0 0 0 0 0 2.0517 2.6820 2.6173 C 0 0 0 0 0 0 1.9038 3.9649 3.1977 C 0 0 0 0 0 0 2.9282 4.9235 3.0741 C 0 0 0 0 0 0 4.1079 4.6095 2.3731 C 0 0 0 0 0 0 4.2622 3.3347 1.7961 C 0 0 0 0 0 0 3.2396 2.3755 1.9185 C 0 0 0 0 0 0 3.4004 1.1523 1.3607 F 0 0 0 0 0 0 -0.4661 1.6860 5.5334 C 0 0 0 0 0 0 0.8748 1.7820 5.9989 C 0 0 0 0 0 0 1.0221 1.2360 7.1969 N 0 0 0 0 0 0 -0.2119 0.7966 7.5327 N 0 0 0 0 0 0 -1.1415 1.0606 6.5435 C 0 0 0 0 0 0 -2.4686 0.6872 6.7041 N 0 0 0 0 0 0 -0.4072 0.1429 8.8108 C 0 0 0 0 0 0 -0.9119 1.9395 0.2758 H 0 0 0 0 0 0 -0.0745 3.4651 0.6338 H 0 0 0 0 0 0 -1.8168 3.4586 0.3314 H 0 0 0 0 0 0 1.2718 0.8645 3.4690 H 0 0 0 0 0 0 0.8963 1.0729 1.7858 H 0 0 0 0 0 0 1.0094 4.2327 3.7419 H 0 0 0 0 0 0 2.8085 5.9016 3.5189 H 0 0 0 0 0 0 4.8944 5.3445 2.2790 H 0 0 0 0 0 0 5.1658 3.0871 1.2588 H 0 0 0 0 0 0 1.7357 2.2201 5.5163 H 0 0 0 0 0 0 -3.1594 0.9916 6.0288 H 0 0 0 0 0 0 -2.8483 0.2896 7.5489 H 0 0 0 0 0 0 -1.1061 0.7232 9.4128 H 0 0 0 0 0 0 -0.8130 -0.8559 8.6507 H 0 0 0 0 0 0 0.5387 0.0593 9.3471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01390273 > 4.47903 > 0.00011783 > 1 > ZINC01390273-716 $$$$ ZINC01390729 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.2156 4.2946 0.4288 C 0 0 0 0 0 0 3.3879 3.4248 -0.4952 C 0 0 0 0 0 0 4.0253 2.6114 -1.4577 C 0 0 0 0 0 0 3.2611 1.8054 -2.3251 C 0 0 0 0 0 0 1.8579 1.8057 -2.2182 C 0 0 0 0 0 0 1.2220 2.5924 -1.2416 C 0 0 0 0 0 0 1.9803 3.4203 -0.3906 C 0 0 0 0 0 0 -0.1874 2.5637 -1.1690 N 0 0 0 0 0 0 -0.9509 1.4863 -0.9285 C 0 0 0 0 0 0 -2.1744 1.5521 -0.9988 O 0 0 0 0 0 0 -0.2947 0.2231 -0.4296 C 0 0 0 0 0 0 -0.6352 -0.1788 0.8810 C 0 0 0 0 0 0 -0.0753 -1.3284 1.4588 C 0 0 0 0 0 0 0.8394 -2.0938 0.7212 C 0 0 0 0 0 0 1.1881 -1.7274 -0.5948 C 0 0 0 0 0 0 0.6119 -0.5730 -1.2006 C 0 0 0 0 0 0 0.9078 -0.2874 -2.6871 C 0 0 0 0 0 0 1.0660 1.0718 -3.0571 O 0 0 0 0 0 0 2.1508 -2.5822 -1.3035 N 0 3 0 0 0 0 1.8080 -3.7319 -1.5533 O 0 0 0 0 0 0 3.2496 -2.1080 -1.5710 O 0 5 0 0 0 0 4.4883 3.7377 1.3256 H 0 0 0 0 0 0 5.1317 4.6231 -0.0630 H 0 0 0 0 0 0 3.6607 5.1832 0.7313 H 0 0 0 0 0 0 5.1027 2.6073 -1.5415 H 0 0 0 0 0 0 3.7480 1.1954 -3.0718 H 0 0 0 0 0 0 1.4884 4.0355 0.3489 H 0 0 0 0 0 0 -0.6802 3.4184 -1.3676 H 0 0 0 0 0 0 -1.3389 0.4105 1.4536 H 0 0 0 0 0 0 -0.3455 -1.6193 2.4642 H 0 0 0 0 0 0 1.2781 -2.9785 1.1602 H 0 0 0 0 0 0 1.7882 -0.8064 -3.0576 H 0 0 0 0 0 0 0.0733 -0.6851 -3.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01390729 > 25.3089 > 9.04513e-05 > 1 > ZINC01390729-717 $$$$ ZINC01393536 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.2084 1.2665 0.0495 C 0 0 0 0 0 0 -0.7581 1.6296 1.3069 O 0 0 0 0 0 0 -0.1283 1.1778 2.4484 C 0 0 0 0 0 0 1.0382 0.3735 2.4549 C 0 0 0 0 0 0 1.6098 -0.0395 3.6774 C 0 0 0 0 0 0 1.0323 0.3398 4.9080 C 0 0 0 0 0 0 -0.1306 1.1412 4.9402 C 0 0 0 0 0 0 -0.6800 1.5390 3.6932 C 0 0 0 0 0 0 -1.8024 2.3090 3.9152 O 0 0 0 0 0 0 -1.9574 2.3952 5.2748 C 0 0 0 0 0 0 -0.9752 1.7082 5.9470 C 0 0 0 0 0 0 -3.0843 3.1629 5.7900 C 0 0 0 0 0 0 -4.0143 3.7990 4.9570 C 0 0 0 0 0 0 -5.0409 4.4963 5.5998 C 0 0 0 0 0 0 -5.1258 4.5535 6.9394 N 0 0 0 0 0 0 -4.1939 3.9088 7.6091 C 0 0 0 0 0 0 -3.1773 3.2257 7.1317 N 0 0 0 0 0 0 -4.2866 3.9678 8.9592 N 0 0 0 0 0 0 -0.2055 0.1842 -0.0869 H 0 0 0 0 0 0 0.8063 1.6494 -0.0676 H 0 0 0 0 0 0 -0.8163 1.6968 -0.7463 H 0 0 0 0 0 0 1.5129 0.0603 1.5371 H 0 0 0 0 0 0 2.5002 -0.6535 3.6694 H 0 0 0 0 0 0 1.4800 0.0165 5.8363 H 0 0 0 0 0 0 -0.8882 1.6303 7.0193 H 0 0 0 0 0 0 -3.9395 3.7490 3.8805 H 0 0 0 0 0 0 -5.8010 5.0167 5.0362 H 0 0 0 0 0 0 -4.8948 4.6765 9.3323 H 0 0 0 0 0 0 -3.4629 3.7138 9.4762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01393536 > -143.826 > 0.000118729 > 1 > ZINC01393536-718 $$$$ ZINC01395035 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.4918 1.2874 -0.1801 C 0 0 0 0 0 0 -1.4233 1.6571 1.2896 C 0 0 0 0 0 0 -1.8408 0.9288 2.2646 N 0 0 0 0 0 0 -1.6281 1.7532 3.3141 N 0 0 0 0 0 0 -1.8709 1.4646 4.2495 H 0 0 0 0 0 0 -1.1043 2.9359 2.9952 C 0 0 0 0 0 0 -0.8456 3.8463 3.7769 O 0 0 0 0 0 0 -0.9413 2.9027 1.6679 N 0 0 0 0 0 0 -0.1932 3.8510 0.9044 C 0 0 0 0 0 0 0.8135 3.4318 0.0014 C 0 0 0 0 0 0 1.5370 4.3764 -0.7513 C 0 0 0 0 0 0 1.2657 5.7532 -0.6137 C 0 0 0 0 0 0 0.2791 6.1785 0.2951 C 0 0 0 0 0 0 -0.4460 5.2357 1.0485 C 0 0 0 0 0 0 1.9630 6.6879 -1.3345 O 0 0 0 0 0 0 1.9290 6.5895 -2.7016 C 0 0 0 0 0 0 3.1366 6.4456 -3.4130 C 0 0 0 0 0 0 3.1243 6.3477 -4.8183 C 0 0 0 0 0 0 1.9024 6.3986 -5.5174 C 0 0 0 0 0 0 0.6934 6.5505 -4.8105 C 0 0 0 0 0 0 0.7065 6.6485 -3.4052 C 0 0 0 0 0 0 -2.4127 0.7392 -0.3788 H 0 0 0 0 0 0 -0.6518 0.6471 -0.4476 H 0 0 0 0 0 0 -1.4901 2.1679 -0.8219 H 0 0 0 0 0 0 1.0538 2.3856 -0.1144 H 0 0 0 0 0 0 2.3049 4.0458 -1.4353 H 0 0 0 0 0 0 0.0794 7.2331 0.4152 H 0 0 0 0 0 0 -1.1975 5.5863 1.7422 H 0 0 0 0 0 0 4.0731 6.4101 -2.8760 H 0 0 0 0 0 0 4.0528 6.2361 -5.3593 H 0 0 0 0 0 0 1.8928 6.3252 -6.5955 H 0 0 0 0 0 0 -0.2442 6.5944 -5.3454 H 0 0 0 0 0 0 -0.2210 6.7684 -2.8647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01395035 > 34.8382 > 0.000199672 > 1 > ZINC01395035-719 $$$$ ZINC01395180 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.3863 2.4816 -0.1350 C 0 0 0 0 0 0 2.1930 1.5431 -0.0645 C 0 0 0 0 0 0 2.4105 0.1536 -0.1554 C 0 0 0 0 0 0 1.3146 -0.7219 -0.0908 C 0 0 0 0 0 0 -0.0160 -0.2554 0.0617 C 0 0 0 0 0 0 -0.2147 1.1402 0.1498 C 0 0 0 0 0 0 0.8757 2.0461 0.0935 C 0 0 0 0 0 0 0.7167 3.4586 0.1689 N 0 0 0 0 0 0 -0.3522 4.2115 0.4755 C 0 0 0 0 0 0 -1.4700 3.7845 0.7604 O 0 0 0 0 0 0 -0.0893 5.6641 0.4549 C 0 0 0 0 0 0 -0.9199 6.7218 0.7061 C 0 0 0 0 0 0 -0.1412 7.9018 0.5429 C 0 0 0 0 0 0 1.1128 7.4804 0.2031 C 0 0 0 0 0 0 1.1634 6.1204 0.1451 O 0 0 0 0 0 0 -0.8292 -1.4355 0.0811 C 0 0 0 0 0 0 -0.1071 -2.5244 -0.0432 N 0 0 0 0 0 0 1.1773 -2.0971 -0.1459 N 0 0 0 0 0 0 1.9279 -2.7642 -0.2513 H 0 0 0 0 0 0 3.2997 3.1450 -0.9959 H 0 0 0 0 0 0 3.4495 3.0872 0.7697 H 0 0 0 0 0 0 4.3222 1.9310 -0.2317 H 0 0 0 0 0 0 3.4066 -0.2439 -0.2734 H 0 0 0 0 0 0 -1.2305 1.4860 0.2585 H 0 0 0 0 0 0 1.5432 4.0086 -0.0049 H 0 0 0 0 0 0 -1.9637 6.6407 0.9748 H 0 0 0 0 0 0 -0.4593 8.9280 0.6595 H 0 0 0 0 0 0 2.0394 7.9900 -0.0210 H 0 0 0 0 0 0 -1.9023 -1.5136 0.1813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC01395180 > 7.75959 > 0.000122391 > 1 > ZINC01395180-720 $$$$ ZINC01395241 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6972 1.9909 0.2035 C 0 0 0 0 0 0 -2.4267 1.3687 0.4003 O 0 0 0 0 0 0 -1.2594 2.0480 0.0993 C 0 0 0 0 0 0 -0.0821 1.3784 0.0959 C 0 0 0 0 0 0 1.2907 1.9940 -0.1103 C 0 0 0 0 0 0 1.3495 2.8893 -1.3013 C 0 0 0 0 0 0 2.3506 2.9585 -2.3330 C 0 0 0 0 0 0 3.5405 2.2487 -2.6183 C 0 0 0 0 0 0 4.3329 2.5731 -3.7394 C 0 0 0 0 0 0 3.9534 3.6211 -4.6004 C 0 0 0 0 0 0 2.7772 4.3487 -4.3404 C 0 0 0 0 0 0 1.9931 4.0152 -3.2228 C 0 0 0 0 0 0 0.8227 4.5381 -2.7182 N 0 0 0 0 0 0 0.2959 5.3303 -3.0588 H 0 0 0 0 0 0 0.4211 3.8514 -1.5873 C 0 0 0 0 0 0 -0.8035 4.2902 -0.8969 C 0 0 0 0 0 0 -1.2409 5.4210 -1.0948 O 0 0 0 0 0 0 -1.4844 3.4233 -0.1309 N 0 0 0 0 0 0 -0.0773 -0.0258 0.3616 C 0 0 0 0 0 0 -0.0226 -1.1618 0.5801 N 0 0 0 0 0 0 -4.4828 1.2590 0.3914 H 0 0 0 0 0 0 -3.8546 2.8193 0.8956 H 0 0 0 0 0 0 -3.8211 2.3436 -0.8219 H 0 0 0 0 0 0 1.5571 2.5471 0.7906 H 0 0 0 0 0 0 2.0265 1.1940 -0.2034 H 0 0 0 0 0 0 3.8449 1.4447 -1.9658 H 0 0 0 0 0 0 5.2378 2.0156 -3.9389 H 0 0 0 0 0 0 4.5656 3.8664 -5.4573 H 0 0 0 0 0 0 2.4827 5.1551 -4.9946 H 0 0 0 0 0 0 -2.3360 3.8041 0.2449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 19 20 3 0 0 0 M END > ZINC01395241 > 16.3874 > 0.000153721 > 1 > ZINC01395241-721 $$$$ ZINC01396092 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2294 4.7797 0.0741 C 0 0 0 0 0 0 -0.5235 3.4624 0.0381 C 0 0 0 0 0 0 -1.1347 2.1820 0.0129 C 0 0 0 0 0 0 -0.1058 1.2827 -0.0154 C 0 0 0 0 0 0 -0.0618 -0.0562 -0.0388 N 0 0 0 0 0 0 1.1476 -0.6083 -0.0565 C 0 0 0 0 0 0 2.3836 0.0970 -0.0530 C 0 0 0 0 0 0 2.3024 1.4775 -0.0322 C 0 0 0 0 0 0 1.0691 2.0622 -0.0109 N 0 0 0 0 0 0 0.7900 3.4098 0.0307 N 0 0 0 0 0 0 3.3834 2.2815 -0.0156 N 0 0 0 0 0 0 3.6579 -0.6468 -0.0737 C 0 0 0 0 0 0 4.6119 -0.4308 -1.0917 C 0 0 0 0 0 0 5.8233 -1.1482 -1.1153 C 0 0 0 0 0 0 6.1067 -2.1074 -0.1133 C 0 0 0 0 0 0 5.1543 -2.3252 0.9000 C 0 0 0 0 0 0 3.9441 -1.6065 0.9206 C 0 0 0 0 0 0 7.2626 -2.8543 -0.0558 O 0 0 0 0 0 0 8.2383 -2.6562 -1.0683 C 0 0 0 0 0 0 -0.9425 5.4019 -0.7739 H 0 0 0 0 0 0 -2.3117 4.6560 0.0411 H 0 0 0 0 0 0 -0.9871 5.3299 0.9834 H 0 0 0 0 0 0 -2.1875 1.9525 0.0165 H 0 0 0 0 0 0 1.1629 -1.6937 -0.0793 H 0 0 0 0 0 0 4.2727 1.9170 0.2885 H 0 0 0 0 0 0 3.1862 3.2575 0.1716 H 0 0 0 0 0 0 4.4144 0.2954 -1.8677 H 0 0 0 0 0 0 6.5176 -0.9434 -1.9153 H 0 0 0 0 0 0 5.3578 -3.0534 1.6714 H 0 0 0 0 0 0 3.2375 -1.7947 1.7159 H 0 0 0 0 0 0 9.0861 -3.3162 -0.8848 H 0 0 0 0 0 0 7.8422 -2.8957 -2.0560 H 0 0 0 0 0 0 8.6122 -1.6315 -1.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01396092 > -1.27905 > 0.000177314 > 1 > ZINC01396092-722 $$$$ ZINC01404292 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.5999 -4.2312 2.4769 C 0 0 0 0 0 0 6.7197 -3.0530 1.7170 C 0 0 0 0 0 0 5.5690 -2.3253 1.3554 C 0 0 0 0 0 0 4.2834 -2.7652 1.7468 C 0 0 0 0 0 0 4.1764 -3.9524 2.5078 C 0 0 0 0 0 0 5.3262 -4.6801 2.8721 C 0 0 0 0 0 0 3.1766 -2.0673 1.3978 N 0 0 0 0 0 0 1.8896 -2.7025 1.1010 C 0 0 0 0 0 0 1.2533 -2.1398 -0.1855 C 0 0 0 0 0 0 1.1705 -0.6793 -0.1631 N 0 0 0 0 0 0 2.4772 -0.0625 0.0796 C 0 0 0 0 0 0 3.1213 -0.6022 1.3718 C 0 0 0 0 0 0 -0.0306 0.0205 -0.2297 C 0 0 0 0 0 0 -0.0614 1.2656 -0.7592 C 0 0 0 0 0 0 -1.2353 2.0737 -0.8703 C 0 0 0 0 0 0 -2.2015 2.7105 -0.9361 N 0 0 0 0 0 0 -1.1942 -0.5571 0.2426 N 0 0 0 0 0 0 7.4824 -4.7894 2.7553 H 0 0 0 0 0 0 7.6946 -2.7074 1.4062 H 0 0 0 0 0 0 5.6873 -1.4367 0.7546 H 0 0 0 0 0 0 3.2121 -4.3084 2.8370 H 0 0 0 0 0 0 5.2290 -5.5819 3.4585 H 0 0 0 0 0 0 1.2188 -2.5432 1.9460 H 0 0 0 0 0 0 2.0049 -3.7809 0.9872 H 0 0 0 0 0 0 0.2726 -2.5871 -0.3472 H 0 0 0 0 0 0 1.8584 -2.4318 -1.0447 H 0 0 0 0 0 0 3.1260 -0.2674 -0.7728 H 0 0 0 0 0 0 2.3995 1.0213 0.1581 H 0 0 0 0 0 0 2.5259 -0.2767 2.2260 H 0 0 0 0 0 0 4.1038 -0.1529 1.5122 H 0 0 0 0 0 0 0.8413 1.7173 -1.1426 H 0 0 0 0 0 0 -2.0760 -0.0595 0.2734 H 0 0 0 0 0 0 -1.1711 -1.4054 0.7892 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 3 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC01404292 > 52.1294 > 0.000144353 > 1 > ZINC01404292-723 $$$$ ZINC01414027 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5874 8.8968 0.4018 C 0 0 0 0 0 0 4.1033 8.9690 0.2113 C 0 0 0 0 0 0 3.3181 10.0623 -0.2435 C 0 0 0 0 0 0 2.0363 9.5860 -0.2363 C 0 0 0 0 0 0 2.0906 8.2752 0.2173 N 0 0 0 0 0 0 3.3671 7.9091 0.4827 N 0 0 0 0 0 0 1.0373 7.3480 0.4178 C 0 0 0 0 0 0 1.1372 6.0517 0.1053 N 0 0 0 0 0 0 -0.0069 5.2997 0.3964 C 0 0 0 0 0 0 -1.0006 6.0771 0.9439 C 0 0 0 0 0 0 -0.5281 7.7456 1.1168 S 0 0 0 0 0 0 -0.0310 3.8585 0.1061 C 0 0 0 0 0 0 -1.2434 3.1338 0.1654 C 0 0 0 0 0 0 -1.2663 1.7517 -0.1076 C 0 0 0 0 0 0 -0.0759 1.0797 -0.4413 C 0 0 0 0 0 0 1.1366 1.7895 -0.5022 C 0 0 0 0 0 0 1.1587 3.1712 -0.2295 C 0 0 0 0 0 0 2.2858 1.1312 -0.8254 O 0 0 0 0 0 0 0.7748 10.2767 -0.6408 C 0 0 0 0 0 0 6.0225 8.1176 -0.2239 H 0 0 0 0 0 0 6.0664 9.8404 0.1421 H 0 0 0 0 0 0 5.8364 8.6694 1.4383 H 0 0 0 0 0 0 3.6503 11.0460 -0.5396 H 0 0 0 0 0 0 -1.9805 5.7675 1.2699 H 0 0 0 0 0 0 -2.1678 3.6317 0.4148 H 0 0 0 0 0 0 -2.1967 1.2050 -0.0624 H 0 0 0 0 0 0 -0.0911 0.0199 -0.6510 H 0 0 0 0 0 0 2.0922 3.7132 -0.2738 H 0 0 0 0 0 0 3.0450 1.6939 -0.8419 H 0 0 0 0 0 0 0.1914 10.5641 0.2338 H 0 0 0 0 0 0 0.9938 11.1819 -1.2069 H 0 0 0 0 0 0 0.1598 9.6341 -1.2713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01414027 > 0.899184 > 8.99583e-05 > 1 > ZINC01414027-724 $$$$ ZINC01414029 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.0934 2.2723 -0.4015 C 0 0 0 0 0 0 0.0374 1.3096 -0.2053 C 0 0 0 0 0 0 -0.0072 -0.0282 0.2716 C 0 0 0 0 0 0 1.2978 -0.4363 0.2598 C 0 0 0 0 0 0 2.0531 0.6259 -0.2171 N 0 0 0 0 0 0 1.2659 1.6922 -0.4940 N 0 0 0 0 0 0 3.4517 0.7093 -0.4303 C 0 0 0 0 0 0 4.1753 1.7893 -0.1175 N 0 0 0 0 0 0 5.5372 1.6762 -0.4212 C 0 0 0 0 0 0 5.8340 0.4545 -0.9791 C 0 0 0 0 0 0 4.4311 -0.5658 -1.1453 S 0 0 0 0 0 0 6.4504 2.7930 -0.1316 C 0 0 0 0 0 0 7.8503 2.6168 -0.2175 C 0 0 0 0 0 0 8.7268 3.6857 0.0544 C 0 0 0 0 0 0 8.2141 4.9447 0.4141 C 0 0 0 0 0 0 6.8221 5.1352 0.5024 C 0 0 0 0 0 0 5.9478 4.0646 0.2305 C 0 0 0 0 0 0 9.0720 5.9711 0.6744 O 0 0 0 0 0 0 1.8776 -1.7476 0.6799 C 0 0 0 0 0 0 -0.9510 3.1679 0.2033 H 0 0 0 0 0 0 -1.1642 2.5823 -1.4440 H 0 0 0 0 0 0 -2.0467 1.8265 -0.1194 H 0 0 0 0 0 0 -0.8694 -0.5977 0.5845 H 0 0 0 0 0 0 6.7932 0.0952 -1.3155 H 0 0 0 0 0 0 8.2674 1.6593 -0.4871 H 0 0 0 0 0 0 9.7951 3.5396 -0.0123 H 0 0 0 0 0 0 6.4097 6.0948 0.7763 H 0 0 0 0 0 0 4.8813 4.2257 0.2993 H 0 0 0 0 0 0 8.6372 6.7767 0.9068 H 0 0 0 0 0 0 2.1531 -2.3465 -0.1880 H 0 0 0 0 0 0 2.7647 -1.6051 1.2976 H 0 0 0 0 0 0 1.1571 -2.3198 1.2643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01414029 > 1.65982 > 5.92814e-05 > 1 > ZINC01414029-725 $$$$ ZINC01417394 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -8.2731 -5.5803 0.0545 C 0 0 0 0 0 0 -7.3189 -4.5330 0.0506 O 0 0 0 0 0 0 -6.0160 -4.8419 0.0349 C 0 0 0 0 0 0 -5.5606 -5.9866 0.0231 O 0 0 0 0 0 0 -5.1315 -3.5967 0.0329 C 0 0 0 0 0 0 -3.3523 -3.9881 0.0119 S 0 0 0 0 0 0 -2.7307 -2.3488 0.0152 C 0 0 0 0 0 0 -1.4183 -2.1094 0.0034 N 0 0 0 0 0 0 -0.6787 -2.7883 -0.0082 H 0 0 0 0 0 0 -1.3256 -0.7701 0.0103 C 0 0 0 0 0 0 -2.5382 -0.1994 0.0260 N 0 0 0 0 0 0 -3.4570 -1.2319 0.0292 N 0 0 0 0 0 0 -0.0649 -0.0231 0.0020 C 0 0 0 0 0 0 -0.0745 1.3906 0.0091 C 0 0 0 0 0 0 1.1331 2.1160 0.0011 C 0 0 0 0 0 0 2.3641 1.4339 -0.0141 C 0 0 0 0 0 0 2.3861 0.0266 -0.0212 C 0 0 0 0 0 0 1.1781 -0.6989 -0.0133 C 0 0 0 0 0 0 -8.1714 -6.2019 -0.8361 H 0 0 0 0 0 0 -8.1524 -6.2126 0.9351 H 0 0 0 0 0 0 -9.2809 -5.1657 0.0678 H 0 0 0 0 0 0 -5.3586 -3.0014 0.9173 H 0 0 0 0 0 0 -5.3770 -2.9911 -0.8395 H 0 0 0 0 0 0 -1.0138 1.9259 0.0207 H 0 0 0 0 0 0 1.1126 3.1964 0.0066 H 0 0 0 0 0 0 3.2904 1.9907 -0.0202 H 0 0 0 0 0 0 3.3318 -0.4963 -0.0329 H 0 0 0 0 0 0 1.2212 -1.7770 -0.0190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01417394 > -21.2661 > 0.000186772 > 1 > ZINC01417394-726 $$$$ ZINC01418498 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.0154 1.9475 0.0376 C 0 0 0 0 0 0 0.6597 1.5688 0.0639 C 0 0 0 0 0 0 0.3074 0.2051 0.0463 C 0 0 0 0 0 0 1.3086 -0.7892 0.0023 C 0 0 0 0 0 0 2.6669 -0.4024 -0.0238 C 0 0 0 0 0 0 3.0189 0.9611 -0.0063 C 0 0 0 0 0 0 0.9201 -2.2619 -0.0155 C 0 0 0 0 0 0 1.4303 -3.0167 1.2246 C 0 0 0 0 0 0 1.0588 -4.5070 1.1441 C 0 0 0 0 0 0 1.6084 -5.1259 -0.0644 N 0 0 0 0 0 0 1.0295 -4.4746 -1.2422 C 0 0 0 0 0 0 1.3957 -2.9812 -1.2902 C 0 0 0 0 0 0 2.5827 -6.1302 -0.1125 C 0 0 0 0 0 0 3.0561 -6.6483 -1.2538 N 0 0 0 0 0 0 4.0205 -7.6241 -1.0359 N 0 0 0 0 0 0 4.2458 -7.8145 0.2633 C 0 0 0 0 0 0 3.2965 -6.8151 1.3490 S 0 0 0 0 0 0 5.1605 -8.7333 0.7404 N 0 0 0 0 0 0 2.2854 2.9935 0.0504 H 0 0 0 0 0 0 -0.1112 2.3250 0.0970 H 0 0 0 0 0 0 -0.7368 -0.0711 0.0663 H 0 0 0 0 0 0 3.4458 -1.1502 -0.0582 H 0 0 0 0 0 0 4.0598 1.2498 -0.0274 H 0 0 0 0 0 0 -0.1695 -2.3167 -0.0023 H 0 0 0 0 0 0 2.5132 -2.9214 1.3106 H 0 0 0 0 0 0 1.0082 -2.5751 2.1281 H 0 0 0 0 0 0 -0.0263 -4.6218 1.1427 H 0 0 0 0 0 0 1.4084 -5.0159 2.0415 H 0 0 0 0 0 0 -0.0543 -4.5974 -1.2275 H 0 0 0 0 0 0 1.3720 -4.9597 -2.1572 H 0 0 0 0 0 0 0.9493 -2.5161 -2.1698 H 0 0 0 0 0 0 2.4758 -2.8842 -1.4048 H 0 0 0 0 0 0 5.5471 -9.3969 0.0861 H 0 0 0 0 0 0 5.1409 -9.0099 1.7092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01418498 > 4.35946 > 8.16872e-05 > 1 > ZINC01418498-727 $$$$ ZINC01420826 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.6963 3.1006 -0.0007 C 0 0 0 0 0 0 -2.4685 3.8118 -0.0399 O 0 0 0 0 0 0 -1.2911 3.0904 0.0202 C 0 0 0 0 0 0 -1.2353 1.6754 0.0581 C 0 0 0 0 0 0 0.0039 1.0114 0.1115 C 0 0 0 0 0 0 1.2009 1.7495 0.1228 C 0 0 0 0 0 0 1.1700 3.1603 0.0787 C 0 0 0 0 0 0 -0.0831 3.8258 0.0372 C 0 0 0 0 0 0 -0.1676 5.1650 0.0212 N 0 0 0 0 0 0 2.4470 3.9079 0.0994 C 0 0 0 0 0 0 3.4772 3.5377 0.8920 C 0 0 0 0 0 0 4.7607 4.2434 0.8665 C 0 0 0 0 0 0 5.6964 3.9043 1.5914 O 0 0 0 0 0 0 4.8499 5.3727 -0.0829 C 0 0 0 0 0 0 6.0237 6.1510 -0.1887 C 0 0 0 0 0 0 6.0790 7.2230 -1.1008 C 0 0 0 0 0 0 4.9627 7.5175 -1.9072 C 0 0 0 0 0 0 3.7921 6.7408 -1.8019 C 0 0 0 0 0 0 3.7296 5.6672 -0.8912 C 0 0 0 0 0 0 2.5701 4.9295 -0.8191 O 0 0 0 0 0 0 -4.5233 3.8099 -0.0276 H 0 0 0 0 0 0 -3.8016 2.4396 -0.8620 H 0 0 0 0 0 0 -3.7914 2.5189 0.9172 H 0 0 0 0 0 0 -2.1311 1.0747 0.0460 H 0 0 0 0 0 0 0.0357 -0.0682 0.1392 H 0 0 0 0 0 0 2.1432 1.2224 0.1514 H 0 0 0 0 0 0 0.6197 5.6736 -0.3551 H 0 0 0 0 0 0 -1.0794 5.5309 -0.2171 H 0 0 0 0 0 0 3.3818 2.7150 1.5835 H 0 0 0 0 0 0 6.8813 5.9261 0.4305 H 0 0 0 0 0 0 6.9774 7.8184 -1.1809 H 0 0 0 0 0 0 5.0038 8.3392 -2.6075 H 0 0 0 0 0 0 2.9377 6.9674 -2.4228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC01420826 > 10.7015 > 6.29962e-05 > 1 > ZINC01420826-728 $$$$ ZINC01423392 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.9012 -3.8278 1.4447 C 0 0 0 0 0 0 -1.3213 -3.4137 0.0763 C 0 0 1 0 0 0 -0.5641 -4.1648 -0.1605 H 0 0 0 0 0 0 -2.3291 -3.5158 -1.0721 C 0 0 0 0 0 0 -3.7216 -3.3682 -0.8723 C 0 0 0 0 0 0 -4.6121 -3.4543 -1.9602 C 0 0 0 0 0 0 -4.1191 -3.6894 -3.2581 C 0 0 0 0 0 0 -2.7360 -3.8353 -3.4659 C 0 0 0 0 0 0 -1.8459 -3.7459 -2.3787 C 0 0 0 0 0 0 -4.9717 -3.7737 -4.3182 O 0 0 0 0 0 0 -0.6545 -2.1005 0.1764 N 0 0 0 0 0 0 0.6836 -1.9916 0.3866 C 0 0 0 0 0 0 1.5025 -2.8902 0.5811 O 0 0 0 0 0 0 1.0124 -0.5474 0.3318 C 0 0 0 0 0 0 2.2429 0.1124 0.4865 C 0 0 0 0 0 0 2.2303 1.5242 0.3759 C 0 0 0 0 0 0 1.0199 2.2232 0.1202 C 0 0 0 0 0 0 -0.2030 1.5249 -0.0304 C 0 0 0 0 0 0 -0.1541 0.1256 0.0841 C 0 0 0 0 0 0 -1.2369 -0.8837 -0.0162 C 0 0 0 0 0 0 -2.4227 -0.6071 -0.1941 O 0 0 0 0 0 0 -1.1187 -3.8755 2.2028 H 0 0 0 0 0 0 -2.6550 -3.1255 1.8014 H 0 0 0 0 0 0 -2.3592 -4.8163 1.3919 H 0 0 0 0 0 0 -4.1235 -3.1680 0.1088 H 0 0 0 0 0 0 -5.6704 -3.3316 -1.7852 H 0 0 0 0 0 0 -2.3576 -4.0135 -4.4619 H 0 0 0 0 0 0 -0.7860 -3.8571 -2.5557 H 0 0 0 0 0 0 -5.8760 -3.6359 -4.0845 H 0 0 0 0 0 0 3.1532 -0.4379 0.6803 H 0 0 0 0 0 0 3.1527 2.0767 0.4870 H 0 0 0 0 0 0 1.0323 3.3010 0.0393 H 0 0 0 0 0 0 -1.1347 2.0378 -0.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC01423392 > 2_S_11_4_1_3 > 23.1005 > 9.95107e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC01423392-729 $$$$ ZINC01423393 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.8721 0.4386 1.1517 C 0 0 0 0 0 0 -2.4444 0.9973 -0.2213 C 0 0 2 0 0 0 -2.2513 0.1223 -0.8464 H 0 0 0 0 0 0 -1.1075 1.7433 -0.1894 C 0 0 0 0 0 0 -0.3280 1.7867 -1.3659 C 0 0 0 0 0 0 0.9021 2.4714 -1.3848 C 0 0 0 0 0 0 1.3626 3.1252 -0.2282 C 0 0 0 0 0 0 0.5911 3.0933 0.9493 C 0 0 0 0 0 0 -0.6379 2.4055 0.9689 C 0 0 0 0 0 0 2.5530 3.7885 -0.2586 O 0 0 0 0 0 0 -3.5479 1.7660 -0.8301 N 0 0 0 0 0 0 -3.7838 3.0991 -0.6745 C 0 0 0 0 0 0 -3.2271 3.9071 0.0681 O 0 0 0 0 0 0 -4.9282 3.4334 -1.5574 C 0 0 0 0 0 0 -5.5782 4.6592 -1.7774 C 0 0 0 0 0 0 -6.6585 4.6564 -2.6932 C 0 0 0 0 0 0 -7.0532 3.4593 -3.3492 C 0 0 0 0 0 0 -6.3759 2.2402 -3.1029 C 0 0 0 0 0 0 -5.3098 2.2798 -2.1889 C 0 0 0 0 0 0 -4.4087 1.2017 -1.7172 C 0 0 0 0 0 0 -4.4613 0.0301 -2.0918 O 0 0 0 0 0 0 -3.1227 1.2305 1.8579 H 0 0 0 0 0 0 -3.7505 -0.2009 1.0574 H 0 0 0 0 0 0 -2.0786 -0.1670 1.5914 H 0 0 0 0 0 0 -0.6690 1.2922 -2.2637 H 0 0 0 0 0 0 1.4930 2.4976 -2.2888 H 0 0 0 0 0 0 0.9265 3.5974 1.8433 H 0 0 0 0 0 0 -1.2189 2.4129 1.8781 H 0 0 0 0 0 0 2.7643 4.2180 0.5552 H 0 0 0 0 0 0 -5.2620 5.5591 -1.2681 H 0 0 0 0 0 0 -7.1888 5.5763 -2.8956 H 0 0 0 0 0 0 -7.8802 3.4795 -4.0449 H 0 0 0 0 0 0 -6.6604 1.3190 -3.5922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC01423393 > 2_R_11_4_1_3 > 23.0991 > 0.00015934 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC01423393-730 $$$$ ZINC01424733 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.7371 -0.4663 0.8098 C 0 0 0 0 0 0 2.9270 -0.0767 -0.6507 C 0 0 0 0 0 0 3.6992 -0.9333 -1.4616 C 0 0 0 0 0 0 3.9253 -0.6051 -2.8070 C 0 0 0 0 0 0 3.3904 0.5942 -3.3100 C 0 0 0 0 0 0 2.6475 1.4194 -2.5250 N 0 3 0 0 0 0 2.3679 1.1095 -1.2119 C 0 0 0 0 0 0 1.4460 2.0098 -0.3626 C 0 0 0 0 0 0 0.0587 1.3796 -0.0061 C 0 0 2 0 0 0 0.1017 0.2925 -0.0623 H 0 0 0 0 0 0 -1.0880 1.8355 -0.9299 C 0 0 0 0 0 0 -2.1632 2.5049 -0.4542 C 0 0 0 0 0 0 -2.3053 2.8047 0.8971 N 0 0 0 0 0 0 -1.3824 2.3468 1.8254 C 0 0 0 0 0 0 -0.3024 1.6982 1.3784 N 0 0 0 0 0 0 0.4391 1.3321 2.4486 N 0 0 0 0 0 0 -0.2777 1.8124 3.4716 C 0 0 0 0 0 0 -1.4309 2.4702 3.1347 N 0 0 0 0 0 0 -0.9829 1.4880 -2.3289 N 0 3 0 0 0 0 -1.6356 2.1219 -3.1470 O 0 0 0 0 0 0 -0.1814 0.6197 -2.6617 O 0 5 0 0 0 0 2.2189 2.7046 -3.1213 C 0 0 0 0 0 0 1.7369 -0.8575 0.9937 H 0 0 0 0 0 0 3.4411 -1.2470 1.1021 H 0 0 0 0 0 0 2.9129 0.3745 1.4807 H 0 0 0 0 0 0 4.1212 -1.8456 -1.0561 H 0 0 0 0 0 0 4.5153 -1.2606 -3.4368 H 0 0 0 0 0 0 3.5581 0.9050 -4.3310 H 0 0 0 0 0 0 1.2934 3.0023 -0.7826 H 0 0 0 0 0 0 2.0056 2.2235 0.5483 H 0 0 0 0 0 0 -2.9887 2.8210 -1.0787 H 0 0 0 0 0 0 -3.1297 3.2705 1.2567 H 0 0 0 0 0 0 0.0443 1.6886 4.4960 H 0 0 0 0 0 0 2.7082 3.5131 -2.5777 H 0 0 0 0 0 0 2.5095 2.7571 -4.1706 H 0 0 0 0 0 0 1.1388 2.8022 -3.0606 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 28 1 0 0 0 6 7 1 0 0 0 6 22 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 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 3 6 1 19 1 21 -1 M END > ZINC01424733 > 9_R_15_11_8_10 > 47.3577 > 9.98503e-05 > 1 > 9_R_15_11_8_10 > 9_R_15_11_8_10 > ZINC01424733-731 $$$$ ZINC01428308 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.8701 3.3580 -0.0357 C 0 0 0 0 0 0 4.3956 3.0105 -0.0237 C 0 0 0 0 0 0 3.6959 2.8597 -1.2404 C 0 0 0 0 0 0 2.3225 2.5440 -1.2304 C 0 0 0 0 0 0 1.6521 2.3891 -0.0014 C 0 0 0 0 0 0 2.3450 2.5326 1.2164 C 0 0 0 0 0 0 3.7183 2.8483 1.2041 C 0 0 0 0 0 0 -0.0773 1.9289 0.0123 S 0 0 0 0 0 0 -0.6749 2.3756 -1.2554 O 0 0 0 0 0 0 -0.6514 2.3637 1.2949 O 0 0 0 0 0 0 -0.0291 0.0915 0.0033 C 0 0 0 0 0 0 -1.4288 -0.4980 0.0134 C 0 0 0 0 0 0 -2.0697 -0.7863 1.2371 C 0 0 0 0 0 0 -3.3621 -1.3448 1.2458 C 0 0 0 0 0 0 -4.0222 -1.6168 0.0319 C 0 0 0 0 0 0 -3.3863 -1.3291 -1.1913 C 0 0 0 0 0 0 -2.0939 -0.7705 -1.2009 C 0 0 0 0 0 0 -5.2532 -2.1444 0.0407 N 0 0 0 0 0 0 6.0014 4.4404 -0.0319 H 0 0 0 0 0 0 6.3755 2.9483 0.8395 H 0 0 0 0 0 0 6.3593 2.9564 -0.9237 H 0 0 0 0 0 0 4.2069 2.9893 -2.1841 H 0 0 0 0 0 0 1.7774 2.4297 -2.1568 H 0 0 0 0 0 0 1.8170 2.4097 2.1516 H 0 0 0 0 0 0 4.2467 2.9691 2.1394 H 0 0 0 0 0 0 0.5166 -0.2198 -0.8847 H 0 0 0 0 0 0 0.5329 -0.2280 0.8782 H 0 0 0 0 0 0 -1.5825 -0.5712 2.1770 H 0 0 0 0 0 0 -3.8389 -1.5569 2.1914 H 0 0 0 0 0 0 -3.8817 -1.5289 -2.1299 H 0 0 0 0 0 0 -1.6253 -0.5432 -2.1474 H 0 0 0 0 0 0 -5.8034 -2.1231 -0.8052 H 0 0 0 0 0 0 -5.7865 -2.1341 0.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC01428308 > 2.98675 > 0.000120835 > 1 > ZINC01428308-732 $$$$ ZINC01435481 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1629 2.7304 0.3711 C 0 0 0 0 0 0 0.2037 1.5503 0.4418 C 0 0 0 0 0 0 0.6302 0.4493 0.7784 O 0 0 0 0 0 0 -1.0779 1.8177 0.1378 N 0 0 0 0 0 0 -2.1946 0.9366 0.1074 C 0 0 0 0 0 0 -2.0820 -0.4650 -0.0311 C 0 0 0 0 0 0 -3.2375 -1.2671 -0.0759 C 0 0 0 0 0 0 -4.5285 -0.6998 0.0209 C 0 0 0 0 0 0 -4.6438 0.7153 0.1386 C 0 0 0 0 0 0 -3.4805 1.5109 0.1757 C 0 0 0 0 0 0 -5.8405 1.3803 0.2030 O 0 0 0 0 0 0 -5.6899 -1.6397 -0.0552 C 0 0 0 0 0 0 -5.6836 -2.6044 -0.8211 O 0 0 0 0 0 0 -6.8613 -1.3713 0.8285 C 0 0 0 0 0 0 -6.6986 -0.8465 2.1329 C 0 0 0 0 0 0 -7.8219 -0.5970 2.9453 C 0 0 0 0 0 0 -9.1149 -0.8805 2.4664 C 0 0 0 0 0 0 -9.2848 -1.4200 1.1773 C 0 0 0 0 0 0 -8.1620 -1.6687 0.3637 C 0 0 0 0 0 0 2.1783 2.4073 0.6033 H 0 0 0 0 0 0 1.1661 3.1638 -0.6289 H 0 0 0 0 0 0 0.8792 3.4987 1.0902 H 0 0 0 0 0 0 -1.2837 2.7862 -0.0470 H 0 0 0 0 0 0 -1.1192 -0.9476 -0.1175 H 0 0 0 0 0 0 -3.1250 -2.3366 -0.1894 H 0 0 0 0 0 0 -3.5902 2.5821 0.2633 H 0 0 0 0 0 0 -6.5999 0.8506 0.4092 H 0 0 0 0 0 0 -5.7114 -0.6322 2.5199 H 0 0 0 0 0 0 -7.6915 -0.1927 3.9394 H 0 0 0 0 0 0 -9.9764 -0.6926 3.0914 H 0 0 0 0 0 0 -10.2768 -1.6479 0.8135 H 0 0 0 0 0 0 -8.3012 -2.0895 -0.6233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01435481 > 35.4619 > 0.000136168 > 1 > ZINC01435481-733 $$$$ ZINC01438257 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0612 2.2000 2.5076 C 0 0 0 0 0 0 3.3716 2.1346 1.1634 C 0 0 0 0 0 0 4.0383 2.5189 -0.0129 C 0 0 0 0 0 0 3.3449 2.4452 -1.2324 C 0 0 0 0 0 0 2.0159 1.9912 -1.2280 C 0 0 0 0 0 0 1.4267 1.6361 0.0030 C 0 0 0 0 0 0 2.0988 1.6983 1.1748 N 0 0 0 0 0 0 -0.0191 1.1407 0.1030 C 0 0 1 0 0 0 0.0062 0.0534 0.1812 H 0 0 0 0 0 0 -0.6751 1.6679 1.2968 N 0 0 0 0 0 0 -1.1652 2.9233 1.2755 C 0 0 0 0 0 0 -1.3130 3.6535 2.4715 C 0 0 0 0 0 0 -1.8075 4.9721 2.4333 C 0 0 0 0 0 0 -2.1551 5.5627 1.2022 C 0 0 0 0 0 0 -2.0097 4.8339 0.0048 C 0 0 0 0 0 0 -1.5131 3.5134 0.0356 C 0 0 0 0 0 0 -1.3683 2.7109 -1.2277 C 0 0 0 0 0 0 -1.7607 3.1128 -2.3219 O 0 0 0 0 0 0 -0.8370 1.4959 -1.0573 N 0 0 0 0 0 0 3.8026 3.1298 3.0138 H 0 0 0 0 0 0 3.7522 1.3668 3.1393 H 0 0 0 0 0 0 5.1443 2.1564 2.3945 H 0 0 0 0 0 0 5.0598 2.8685 0.0147 H 0 0 0 0 0 0 3.8245 2.7346 -2.1561 H 0 0 0 0 0 0 1.4671 1.9352 -2.1557 H 0 0 0 0 0 0 -0.0869 1.4945 2.1027 H 0 0 0 0 0 0 -1.0475 3.2106 3.4202 H 0 0 0 0 0 0 -1.9202 5.5310 3.3506 H 0 0 0 0 0 0 -2.5359 6.5737 1.1750 H 0 0 0 0 0 0 -2.2817 5.2844 -0.9394 H 0 0 0 0 0 0 -0.7710 0.9103 -1.8718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC01438257 > 8_S_19_10_6_9 > -74.2237 > 0.000135536 > 1 > 8_S_19_10_6_9 > 8_S_19_10_6_9 > ZINC01438257-734 $$$$ ZINC01446043 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5734 3.1388 1.3956 C 0 0 0 0 0 0 4.2648 2.3409 1.3961 C 0 0 0 0 0 0 3.6315 2.2543 -0.0009 C 0 0 0 0 0 0 2.3341 1.4597 0.0042 C 0 0 0 0 0 0 1.1447 2.1138 -0.0189 C 0 0 0 0 0 0 -0.1478 1.4209 -0.0227 C 0 0 0 0 0 0 -1.2241 2.0181 -0.0391 O 0 0 0 0 0 0 -0.0460 0.0657 -0.0068 N 0 0 0 0 0 0 -1.0605 -0.9225 -0.0065 C 0 0 0 0 0 0 -2.4640 -0.8008 -0.0196 C 0 0 0 0 0 0 -3.2289 -1.9898 -0.0153 C 0 0 0 0 0 0 -2.5972 -3.2587 0.0015 C 0 0 0 0 0 0 -1.1877 -3.3651 0.0145 C 0 0 0 0 0 0 -0.4441 -2.1743 0.0100 C 0 0 0 0 0 0 0.8817 -2.0022 0.0198 N 0 0 0 0 0 0 1.5526 -2.7610 0.0335 H 0 0 0 0 0 0 1.1620 -0.6439 0.0105 C 0 0 0 0 0 0 2.3478 -0.0024 0.0156 C 0 0 0 0 0 0 3.5805 -0.7269 0.0319 C 0 0 0 0 0 0 4.5618 -1.3412 0.0449 N 0 0 0 0 0 0 5.9998 3.1870 2.3981 H 0 0 0 0 0 0 6.3163 2.6784 0.7431 H 0 0 0 0 0 0 5.4145 4.1621 1.0539 H 0 0 0 0 0 0 3.5618 2.8048 2.0896 H 0 0 0 0 0 0 4.4610 1.3398 1.7824 H 0 0 0 0 0 0 4.3305 1.7932 -0.7007 H 0 0 0 0 0 0 3.4469 3.2587 -0.3859 H 0 0 0 0 0 0 1.1281 3.1932 -0.0310 H 0 0 0 0 0 0 -2.9476 0.1655 -0.0324 H 0 0 0 0 0 0 -4.3080 -1.9287 -0.0250 H 0 0 0 0 0 0 -3.2000 -4.1553 0.0045 H 0 0 0 0 0 0 -0.7039 -4.3305 0.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 M END > ZINC01446043 > 84.602 > 0.000162112 > 1 > ZINC01446043-735 $$$$ ZINC01446044 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.5387 1.9411 1.2493 C 0 0 0 0 0 0 3.7037 2.1670 -0.0214 C 0 0 0 0 0 0 4.5147 1.9542 -1.3097 C 0 0 0 0 0 0 2.3974 1.3712 -0.0132 C 0 0 0 0 0 0 1.2183 2.0471 0.0013 C 0 0 0 0 0 0 -0.0897 1.3860 0.0101 C 0 0 0 0 0 0 -1.1511 2.0093 0.0233 O 0 0 0 0 0 0 -0.0207 0.0299 0.0025 N 0 0 0 0 0 0 -1.0589 -0.9334 0.0073 C 0 0 0 0 0 0 -2.4590 -0.7781 0.0212 C 0 0 0 0 0 0 -3.2521 -1.9486 0.0226 C 0 0 0 0 0 0 -2.6508 -3.2322 0.0104 C 0 0 0 0 0 0 -1.2442 -3.3722 -0.0035 C 0 0 0 0 0 0 -0.4727 -2.1993 -0.0047 C 0 0 0 0 0 0 0.8567 -2.0583 -0.0164 N 0 0 0 0 0 0 1.5099 -2.8325 -0.0265 H 0 0 0 0 0 0 1.1697 -0.7068 -0.0124 C 0 0 0 0 0 0 2.3719 -0.0958 -0.0205 C 0 0 0 0 0 0 3.5715 -0.8733 -0.0357 C 0 0 0 0 0 0 4.5138 -1.5471 -0.0480 N 0 0 0 0 0 0 5.3841 2.6291 1.2837 H 0 0 0 0 0 0 3.9443 2.1139 2.1473 H 0 0 0 0 0 0 4.9466 0.9328 1.3097 H 0 0 0 0 0 0 3.4375 3.2256 -0.0134 H 0 0 0 0 0 0 3.9036 2.1363 -2.1946 H 0 0 0 0 0 0 5.3594 2.6426 -1.3529 H 0 0 0 0 0 0 4.9214 0.9466 -1.3881 H 0 0 0 0 0 0 1.2170 3.1264 0.0069 H 0 0 0 0 0 0 -2.9193 0.1995 0.0305 H 0 0 0 0 0 0 -4.3294 -1.8617 0.0332 H 0 0 0 0 0 0 -3.2748 -4.1142 0.0117 H 0 0 0 0 0 0 -0.7834 -4.3489 -0.0128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 M END > ZINC01446044 > 80.7725 > 0.000141655 > 1 > ZINC01446044-736 $$$$ ZINC01456879 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -1.3445 2.0067 0.1457 C 0 0 0 0 0 0 -1.2021 3.3622 -0.2212 C 0 0 0 0 0 0 0.0801 3.9207 -0.4155 C 0 0 0 0 0 0 1.2365 3.1316 -0.2457 C 0 0 0 0 0 0 1.0671 1.7614 0.1263 C 0 0 0 0 0 0 -0.2050 1.1961 0.3220 C 0 0 0 0 0 0 2.3608 1.2790 0.2096 N 0 0 0 0 0 0 2.7003 0.3533 0.4408 H 0 0 0 0 0 0 3.1692 2.3069 -0.0942 C 0 0 0 0 0 0 2.5787 3.4615 -0.3809 N 0 0 0 0 0 0 4.5767 2.2083 -0.1174 N 0 0 0 0 0 0 5.3426 1.1450 0.1745 C 0 0 0 0 0 0 4.8999 0.0256 0.4417 O 0 0 0 0 0 0 6.8216 1.3798 0.0712 C 0 0 0 0 0 0 7.3941 2.6284 0.4488 C 0 0 0 0 0 0 8.7895 2.8420 0.3638 C 0 0 0 0 0 0 9.5876 1.7828 -0.0940 C 0 0 0 0 0 0 9.0423 0.5666 -0.4470 C 0 0 0 0 0 0 7.6615 0.3277 -0.3715 C 0 0 0 0 0 0 10.0289 -0.2759 -0.8439 O 0 0 0 0 0 0 11.2249 0.4514 -0.7270 C 0 0 0 0 0 0 10.9338 1.7431 -0.2577 O 0 0 0 0 0 0 -2.3324 1.5899 0.2917 H 0 0 0 0 0 0 -2.0815 3.9775 -0.3546 H 0 0 0 0 0 0 0.1913 4.9562 -0.6962 H 0 0 0 0 0 0 -0.3101 0.1590 0.6025 H 0 0 0 0 0 0 5.0610 3.0506 -0.3811 H 0 0 0 0 0 0 6.7722 3.4303 0.8203 H 0 0 0 0 0 0 9.2337 3.7848 0.6477 H 0 0 0 0 0 0 7.2549 -0.6354 -0.6459 H 0 0 0 0 0 0 11.7105 0.5162 -1.7014 H 0 0 0 0 0 0 11.8911 -0.0515 -0.0249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01456879 > 2.29104 > 0.00017761 > 1 > ZINC01456879-737 $$$$ ZINC01459062 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.7995 6.9511 0.3320 C 0 0 0 0 0 0 -1.2218 7.3821 1.1310 S 0 0 0 0 0 0 -1.5282 7.8531 2.4859 O 0 0 0 0 0 0 -0.4457 8.2038 0.1955 O 0 0 0 0 0 0 -0.4293 5.8797 1.2946 N 0 0 2 0 0 0 0.0773 5.1664 0.1289 C 0 0 2 0 0 0 -0.1508 3.6669 0.2197 C 0 0 0 0 0 0 -1.3832 3.0043 0.3658 C 0 0 0 0 0 0 -1.3802 1.5932 0.4275 C 0 0 0 0 0 0 -0.1649 0.8725 0.3445 C 0 0 0 0 0 0 1.0656 1.5512 0.1995 C 0 0 0 0 0 0 1.0516 2.9560 0.1389 C 0 0 0 0 0 0 2.1403 3.9146 0.0064 C 0 0 0 0 0 0 1.5927 5.2027 0.0100 C 0 0 0 0 0 0 2.4109 6.3425 -0.0863 C 0 0 0 0 0 0 3.8069 6.1579 -0.1944 C 0 0 0 0 0 0 4.3615 4.8558 -0.2032 C 0 0 0 0 0 0 3.5289 3.7191 -0.1009 C 0 0 0 0 0 0 -3.3481 6.2532 0.9598 H 0 0 0 0 0 0 -3.3759 7.8695 0.2295 H 0 0 0 0 0 0 -2.6150 6.5349 -0.6551 H 0 0 0 0 0 0 -0.8050 5.2969 2.0381 H 0 0 0 0 0 0 -0.3682 5.5582 -0.7862 H 0 0 0 0 0 0 -2.3078 3.5589 0.4257 H 0 0 0 0 0 0 -2.3125 1.0578 0.5384 H 0 0 0 0 0 0 -0.1769 -0.2068 0.3938 H 0 0 0 0 0 0 1.9957 1.0054 0.1393 H 0 0 0 0 0 0 1.9804 7.3337 -0.0740 H 0 0 0 0 0 0 4.4552 7.0192 -0.2682 H 0 0 0 0 0 0 5.4314 4.7304 -0.2845 H 0 0 0 0 0 0 3.9488 2.7242 -0.1009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01459062 > 6_ANS_5_7_14_23 > -34.9846 > 0.00011499 > 1 > 5_S_2_6_22 > 6_ANS_5_7_14_23 > 5_S_2_6_22 > 6_ANS_5_7_14_23 > ZINC01459062-738 $$$$ ZINC01460685 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.7611 1.3124 0.0052 C 0 0 0 0 0 0 1.3327 1.8139 0.1174 C 0 0 0 0 0 0 0.2827 0.8850 0.2649 C 0 0 0 0 0 0 -1.0510 1.3212 0.3706 C 0 0 0 0 0 0 -1.3543 2.7018 0.3269 C 0 0 0 0 0 0 -0.3005 3.6287 0.1838 C 0 0 0 0 0 0 1.0384 3.1967 0.0773 C 0 0 0 0 0 0 2.1439 4.2258 -0.0792 C 0 0 0 0 0 0 -2.6692 3.2291 0.4328 N 0 0 0 0 0 0 -3.8800 2.5615 0.4530 C 0 0 0 0 0 0 -4.0791 1.3487 0.3852 O 0 0 0 0 0 0 -4.8471 3.4926 0.5589 O 0 0 0 0 0 0 -6.1435 2.9814 0.5861 C 0 0 0 0 0 0 -7.0633 4.0903 0.7138 N 0 0 0 0 0 0 -7.1414 4.9913 1.7673 C 0 0 0 0 0 0 -8.1608 5.8651 1.4649 C 0 0 0 0 0 0 -8.7209 5.5195 0.2374 N 0 0 0 0 0 0 -8.0189 4.4616 -0.1495 C 0 0 0 0 0 0 3.2013 1.6226 -0.9425 H 0 0 0 0 0 0 3.3697 1.7082 0.8183 H 0 0 0 0 0 0 2.8060 0.2241 0.0537 H 0 0 0 0 0 0 0.4913 -0.1743 0.2995 H 0 0 0 0 0 0 -1.8189 0.5726 0.4879 H 0 0 0 0 0 0 -0.5191 4.6859 0.1523 H 0 0 0 0 0 0 2.6827 4.0674 -1.0136 H 0 0 0 0 0 0 1.7467 5.2409 -0.0909 H 0 0 0 0 0 0 2.8518 4.1537 0.7467 H 0 0 0 0 0 0 -2.7618 4.2303 0.4749 H 0 0 0 0 0 0 -6.3589 2.4393 -0.3369 H 0 0 0 0 0 0 -6.2777 2.3123 1.4381 H 0 0 0 0 0 0 -6.4795 4.9392 2.6187 H 0 0 0 0 0 0 -8.5315 6.7086 2.0302 H 0 0 0 0 0 0 -8.2059 3.9451 -1.0800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 33 1 0 0 0 M END > ZINC01460685 > -12.4876 > 0.00013076 > 1 > ZINC01460685-739 $$$$ ZINC01461179 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.0621 1.7168 -0.1820 C 0 0 0 0 0 0 0.2001 1.1047 -0.3080 C 0 0 0 0 0 0 1.3684 1.8911 -0.2823 C 0 0 0 0 0 0 1.2718 3.2865 -0.1306 C 0 0 0 0 0 0 0.0099 3.8986 -0.0038 C 0 0 0 0 0 0 -1.1658 3.1174 -0.0273 C 0 0 0 0 0 0 -2.5327 3.7840 0.1091 C 0 0 1 0 0 0 -2.3648 4.8500 0.2710 H 0 0 0 0 0 0 -3.3463 3.6420 -1.1948 C 0 0 0 0 0 0 -4.7740 4.1718 -1.0462 C 0 0 0 0 0 0 -5.3461 4.7024 -1.9925 O 0 0 0 0 0 0 -5.3793 4.0038 0.1360 N 0 0 0 0 0 0 -4.7549 3.4606 1.2854 C 0 0 0 0 0 0 -3.3381 3.3164 1.3226 C 0 0 0 0 0 0 -2.7096 2.8051 2.4865 C 0 0 0 0 0 0 -3.5247 2.4374 3.5682 C 0 0 0 0 0 0 -4.8963 2.5750 3.5246 C 0 0 0 0 0 0 -5.5507 3.0910 2.3954 C 0 0 0 0 0 0 -5.4335 2.1540 4.6976 O 0 0 0 0 0 0 -4.3492 1.7431 5.4908 C 0 0 0 0 0 0 -3.1576 1.9272 4.7704 O 0 0 0 0 0 0 2.5961 1.3114 -0.4028 O 0 0 0 0 0 0 -1.9534 1.1062 -0.1959 H 0 0 0 0 0 0 0.2582 0.0324 -0.4220 H 0 0 0 0 0 0 2.1688 3.8885 -0.1114 H 0 0 0 0 0 0 -0.0458 4.9712 0.1120 H 0 0 0 0 0 0 -2.8447 4.1536 -2.0167 H 0 0 0 0 0 0 -3.4289 2.5937 -1.4805 H 0 0 0 0 0 0 -6.3457 4.2858 0.1967 H 0 0 0 0 0 0 -1.6368 2.7001 2.5567 H 0 0 0 0 0 0 -6.6254 3.1950 2.3890 H 0 0 0 0 0 0 -4.4619 0.6893 5.7484 H 0 0 0 0 0 0 -4.3187 2.3364 6.4056 H 0 0 0 0 0 0 2.5647 0.3729 -0.5019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01461179 > 7_R_14_6_9_8 > 8.33718 > 9.14346e-05 > 1 > 7_R_14_6_9_8 > 7_R_14_6_9_8 > ZINC01461179-740 $$$$ ZINC01461180 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.0237 4.4200 0.6921 C 0 0 0 0 0 0 -4.2446 5.1094 0.8254 C 0 0 0 0 0 0 -4.9914 5.4444 -0.3209 C 0 0 0 0 0 0 -4.5158 5.0898 -1.5967 C 0 0 0 0 0 0 -3.2947 4.4012 -1.7302 C 0 0 0 0 0 0 -2.5395 4.0628 -0.5864 C 0 0 0 0 0 0 -1.2165 3.3151 -0.7341 C 0 0 2 0 0 0 -1.0219 3.1974 -1.8014 H 0 0 0 0 0 0 -1.3145 1.8989 -0.1283 C 0 0 0 0 0 0 0.0332 1.1746 -0.1297 C 0 0 0 0 0 0 0.0900 -0.0411 -0.2818 O 0 0 0 0 0 0 1.1338 1.9093 0.0736 N 0 0 0 0 0 0 1.1442 3.3209 0.1899 C 0 0 0 0 0 0 -0.0055 4.0728 -0.1871 C 0 0 0 0 0 0 0.0169 5.4885 -0.1038 C 0 0 0 0 0 0 1.1854 6.1022 0.3730 C 0 0 0 0 0 0 2.2937 5.3686 0.7409 C 0 0 0 0 0 0 2.3124 3.9677 0.6576 C 0 0 0 0 0 0 3.2775 6.2067 1.1550 O 0 0 0 0 0 0 2.7519 7.5041 1.0356 C 0 0 0 0 0 0 1.4390 7.4241 0.5430 O 0 0 0 0 0 0 -6.1743 6.1117 -0.2061 O 0 0 0 0 0 0 -2.4531 4.1724 1.5756 H 0 0 0 0 0 0 -4.5957 5.3763 1.8111 H 0 0 0 0 0 0 -5.0899 5.3472 -2.4750 H 0 0 0 0 0 0 -2.9444 4.1368 -2.7173 H 0 0 0 0 0 0 -2.0556 1.3042 -0.6631 H 0 0 0 0 0 0 -1.6420 1.9501 0.9098 H 0 0 0 0 0 0 2.0067 1.4100 0.1490 H 0 0 0 0 0 0 -0.8296 6.0911 -0.3992 H 0 0 0 0 0 0 3.1953 3.4169 0.9456 H 0 0 0 0 0 0 2.7471 7.9891 2.0126 H 0 0 0 0 0 0 3.3658 8.0863 0.3473 H 0 0 0 0 0 0 -6.4152 6.3066 0.6859 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01461180 > 7_S_14_6_9_8 > 8.33718 > 0.000116783 > 1 > 7_S_14_6_9_8 > 7_S_14_6_9_8 > ZINC01461180-741 $$$$ ZINC01461183 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.6679 3.3757 -2.7035 C 0 0 0 0 0 0 -1.0034 2.9781 -1.5273 C 0 0 0 0 0 0 -0.7927 1.6074 -1.2572 C 0 0 0 0 0 0 -1.2521 0.6420 -2.1788 C 0 0 0 0 0 0 -1.9156 1.0397 -3.3544 C 0 0 0 0 0 0 -2.1243 2.4076 -3.6184 C 0 0 0 0 0 0 -2.3523 0.0916 -4.2307 O 0 0 0 0 0 0 -0.0725 1.1683 0.0147 C 0 0 1 0 0 0 -0.0733 0.0772 0.0343 H 0 0 0 0 0 0 1.4021 1.6241 -0.0033 C 0 0 0 0 0 0 2.1155 1.3295 1.3178 C 0 0 0 0 0 0 3.3078 1.0423 1.3347 O 0 0 0 0 0 0 1.4018 1.4317 2.4459 N 0 0 0 0 0 0 0.0112 1.6968 2.4927 C 0 0 0 0 0 0 -0.7718 1.5928 1.3073 C 0 0 0 0 0 0 -2.1700 1.8240 1.3608 C 0 0 0 0 0 0 -2.7339 2.1707 2.5983 C 0 0 0 0 0 0 -1.9698 2.2746 3.7417 C 0 0 0 0 0 0 -0.5864 2.0383 3.7289 C 0 0 0 0 0 0 -2.7626 2.6138 4.7897 O 0 0 0 0 0 0 -4.0627 2.7209 4.2684 C 0 0 0 0 0 0 -4.0306 2.4399 2.8927 O 0 0 0 0 0 0 -1.8287 4.4251 -2.9032 H 0 0 0 0 0 0 -0.6622 3.7276 -0.8272 H 0 0 0 0 0 0 -1.0994 -0.4110 -1.9904 H 0 0 0 0 0 0 -2.6325 2.7264 -4.5163 H 0 0 0 0 0 0 -2.7818 0.4479 -4.9926 H 0 0 0 0 0 0 1.9382 1.1524 -0.8274 H 0 0 0 0 0 0 1.4666 2.7004 -0.1612 H 0 0 0 0 0 0 1.9021 1.3119 3.3132 H 0 0 0 0 0 0 -2.7970 1.7347 0.4857 H 0 0 0 0 0 0 -0.0117 2.1195 4.6394 H 0 0 0 0 0 0 -4.7190 2.0098 4.7716 H 0 0 0 0 0 0 -4.4388 3.7325 4.4264 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01461183 > 8_R_15_3_10_9 > 7.75372 > 0.000100924 > 1 > 8_R_15_3_10_9 > 8_R_15_3_10_9 > ZINC01461183-742 $$$$ ZINC01461184 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.6490 5.0785 -2.6130 C 0 0 0 0 0 0 0.7387 3.7833 -2.0681 C 0 0 0 0 0 0 1.1043 3.6033 -0.7151 C 0 0 0 0 0 0 1.3824 4.7335 0.0846 C 0 0 0 0 0 0 1.2929 6.0291 -0.4626 C 0 0 0 0 0 0 0.9263 6.2008 -1.8101 C 0 0 0 0 0 0 1.5589 7.1239 0.3046 O 0 0 0 0 0 0 1.2031 2.2008 -0.1208 C 0 0 2 0 0 0 1.4444 2.3066 0.9380 H 0 0 0 0 0 0 2.3537 1.4058 -0.7736 C 0 0 0 0 0 0 2.3923 -0.0482 -0.2988 C 0 0 0 0 0 0 3.4605 -0.6379 -0.1754 O 0 0 0 0 0 0 1.2231 -0.6532 -0.0553 N 0 0 0 0 0 0 -0.0376 -0.0096 -0.1079 C 0 0 0 0 0 0 -0.1074 1.4125 -0.1546 C 0 0 0 0 0 0 -1.3699 2.0584 -0.1732 C 0 0 0 0 0 0 -2.5210 1.2556 -0.1623 C 0 0 0 0 0 0 -2.4471 -0.1209 -0.1213 C 0 0 0 0 0 0 -1.2156 -0.7931 -0.0877 C 0 0 0 0 0 0 -3.6993 -0.6440 -0.1127 O 0 0 0 0 0 0 -4.5743 0.4544 -0.1520 C 0 0 0 0 0 0 -3.8219 1.6401 -0.1789 O 0 0 0 0 0 0 0.3662 5.2130 -3.6468 H 0 0 0 0 0 0 0.5175 2.9272 -2.6898 H 0 0 0 0 0 0 1.6636 4.6020 1.1190 H 0 0 0 0 0 0 0.8576 7.1949 -2.2276 H 0 0 0 0 0 0 1.8021 6.9184 1.1934 H 0 0 0 0 0 0 3.3123 1.8860 -0.5752 H 0 0 0 0 0 0 2.2332 1.3798 -1.8564 H 0 0 0 0 0 0 1.2577 -1.6336 0.1787 H 0 0 0 0 0 0 -1.4610 3.1346 -0.1915 H 0 0 0 0 0 0 -1.1850 -1.8718 -0.0496 H 0 0 0 0 0 0 -5.1961 0.3958 -1.0462 H 0 0 0 0 0 0 -5.2131 0.4464 0.7321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01461184 > 8_S_15_3_10_9 > 8.0175 > 9.76905e-05 > 1 > 8_S_15_3_10_9 > 8_S_15_3_10_9 > ZINC01461184-743 $$$$ ZINC01461505 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8389 4.1967 -5.8896 C 0 0 0 0 0 0 -3.2838 3.3520 -4.8971 O 0 0 0 0 0 0 -3.7871 3.3897 -3.6569 C 0 0 0 0 0 0 -4.7087 4.1196 -3.2863 O 0 0 0 0 0 0 -3.0725 2.4184 -2.7157 C 0 0 0 0 0 0 -3.7039 2.2862 -1.3083 C 0 0 1 0 0 0 -4.7893 2.2517 -1.4230 H 0 0 0 0 0 0 -3.3276 0.9483 -0.6930 C 0 0 0 0 0 0 -4.0425 -0.0284 -0.8916 O 0 0 0 0 0 0 -2.2214 0.8260 0.0435 N 0 0 0 0 0 0 -1.0912 1.6794 0.1701 C 0 0 0 0 0 0 0.1125 0.9885 0.4361 C 0 0 0 0 0 0 1.3307 1.6437 0.6369 C 0 0 0 0 0 0 1.3651 3.0382 0.5997 C 0 0 0 0 0 0 0.1967 3.7849 0.3602 C 0 0 0 0 0 0 -1.0494 3.1152 0.1243 C 0 0 0 0 0 0 -2.2179 3.9029 -0.1262 C 0 0 0 0 0 0 -2.1094 5.3093 -0.0841 C 0 0 0 0 0 0 -0.8950 5.9580 0.1567 C 0 0 0 0 0 0 0.2531 5.1917 0.3663 C 0 0 0 0 0 0 -3.4298 3.4214 -0.4427 N 0 0 0 0 0 0 -3.3232 4.0457 -6.8377 H 0 0 0 0 0 0 -4.8973 3.9780 -6.0379 H 0 0 0 0 0 0 -3.7368 5.2456 -5.6083 H 0 0 0 0 0 0 -2.0242 2.7054 -2.6408 H 0 0 0 0 0 0 -3.0860 1.4450 -3.2078 H 0 0 0 0 0 0 -2.1081 -0.1072 0.4008 H 0 0 0 0 0 0 0.1097 -0.0911 0.4843 H 0 0 0 0 0 0 2.2311 1.0790 0.8306 H 0 0 0 0 0 0 2.3042 3.5449 0.7707 H 0 0 0 0 0 0 -2.9809 5.9211 -0.2683 H 0 0 0 0 0 0 -0.8444 7.0370 0.1700 H 0 0 0 0 0 0 1.1928 5.6935 0.5474 H 0 0 0 0 0 0 -4.1791 4.0984 -0.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01461505 > 6_S_21_8_5_7 > 25.5646 > 5.09514e-05 > 1 > 6_S_21_8_5_7 > 6_S_21_8_5_7 > ZINC01461505-744 $$$$ ZINC01461506 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7340 1.7642 -0.2652 C 0 0 0 0 0 0 0.5256 0.3762 -0.0735 O 0 0 0 0 0 0 0.9263 -0.1883 1.0726 C 0 0 0 0 0 0 1.4662 0.4074 2.0070 O 0 0 0 0 0 0 0.6242 -1.6873 1.1127 C 0 0 0 0 0 0 1.2038 -2.4398 2.3352 C 0 0 2 0 0 0 2.2164 -2.0721 2.5137 H 0 0 0 0 0 0 1.3698 -3.9146 2.0074 C 0 0 0 0 0 0 2.4215 -4.3073 1.5133 O 0 0 0 0 0 0 0.3778 -4.7776 2.2363 N 0 0 0 0 0 0 -1.0027 -4.5577 2.4961 C 0 0 0 0 0 0 -1.8401 -5.5902 2.0168 C 0 0 0 0 0 0 -3.2250 -5.5883 2.2058 C 0 0 0 0 0 0 -3.8111 -4.5406 2.9172 C 0 0 0 0 0 0 -3.0293 -3.4930 3.4382 C 0 0 0 0 0 0 -1.6117 -3.4764 3.2208 C 0 0 0 0 0 0 -0.8458 -2.3918 3.7551 C 0 0 0 0 0 0 -1.5074 -1.4049 4.5167 C 0 0 0 0 0 0 -2.8877 -1.4307 4.7352 C 0 0 0 0 0 0 -3.6420 -2.4687 4.1850 C 0 0 0 0 0 0 0.4684 -2.1973 3.5654 N 0 0 0 0 0 0 1.7965 2.0072 -0.2199 H 0 0 0 0 0 0 0.3564 2.0658 -1.2420 H 0 0 0 0 0 0 0.2119 2.3441 0.4970 H 0 0 0 0 0 0 -0.4537 -1.8326 1.0481 H 0 0 0 0 0 0 1.0426 -2.1114 0.1989 H 0 0 0 0 0 0 0.6329 -5.7187 1.9898 H 0 0 0 0 0 0 -1.4089 -6.4201 1.4752 H 0 0 0 0 0 0 -3.8321 -6.3931 1.8173 H 0 0 0 0 0 0 -4.8798 -4.5476 3.0767 H 0 0 0 0 0 0 -0.9459 -0.5796 4.9304 H 0 0 0 0 0 0 -3.3646 -0.6524 5.3129 H 0 0 0 0 0 0 -4.7098 -2.4857 4.3498 H 0 0 0 0 0 0 0.8854 -1.4663 4.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01461506 > 6_R_21_8_5_7 > 25.5646 > 4.4047e-05 > 1 > 6_R_21_8_5_7 > 6_R_21_8_5_7 > ZINC01461506-745 $$$$ ZINC01461841 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.2186 -1.4270 -0.6634 C 0 0 0 0 0 0 -7.2905 -0.9176 0.4338 C 0 0 0 0 0 0 -7.4362 -1.3476 1.5768 O 0 0 0 0 0 0 -6.2498 0.0825 0.0570 C 0 0 0 0 0 0 -6.1056 0.5524 -1.2716 C 0 0 0 0 0 0 -5.1114 1.4972 -1.5971 C 0 0 0 0 0 0 -4.2475 1.9903 -0.6015 C 0 0 0 0 0 0 -4.3840 1.5198 0.7298 C 0 0 0 0 0 0 -5.3763 0.5730 1.0543 C 0 0 0 0 0 0 -3.3879 2.0315 1.7508 C 0 0 2 0 0 0 -2.5001 1.4068 1.6451 H 0 0 0 0 0 0 -3.6764 2.0840 3.2281 C 0 0 0 0 0 0 -3.0752 3.1482 3.7738 C 0 0 0 0 0 0 -2.3816 4.0072 2.7332 C 0 0 0 0 0 0 -3.0474 3.4885 1.4423 C 0 0 1 0 0 0 -3.9993 4.0232 1.3888 H 0 0 0 0 0 0 -2.4279 3.6043 0.0360 C 0 0 2 0 0 0 -2.4318 4.6591 -0.2417 H 0 0 0 0 0 0 -3.3116 2.9206 -0.9167 N 0 0 0 0 0 0 -0.9768 3.1465 -0.0374 C 0 0 0 0 0 0 -0.6372 1.8377 -0.4328 C 0 0 0 0 0 0 0.7185 1.4771 -0.4857 C 0 0 0 0 0 0 1.7181 2.3256 -0.1787 N 0 0 0 0 0 0 1.3924 3.5773 0.1943 C 0 0 0 0 0 0 0.0666 4.0350 0.2785 C 0 0 0 0 0 0 -7.6449 -1.9224 -1.4460 H 0 0 0 0 0 0 -8.9271 -2.1448 -0.2504 H 0 0 0 0 0 0 -8.7806 -0.6015 -1.0988 H 0 0 0 0 0 0 -6.7515 0.2010 -2.0619 H 0 0 0 0 0 0 -5.0240 1.8463 -2.6155 H 0 0 0 0 0 0 -5.4641 0.2122 2.0691 H 0 0 0 0 0 0 -4.2168 1.3140 3.7591 H 0 0 0 0 0 0 -3.0642 3.3898 4.8271 H 0 0 0 0 0 0 -2.5661 5.0701 2.8908 H 0 0 0 0 0 0 -1.3079 3.8198 2.7622 H 0 0 0 0 0 0 -3.1534 3.1303 -1.8907 H 0 0 0 0 0 0 -1.4019 1.1187 -0.6876 H 0 0 0 0 0 0 1.0086 0.4800 -0.7824 H 0 0 0 0 0 0 2.2145 4.2357 0.4333 H 0 0 0 0 0 0 -0.1394 5.0497 0.5843 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 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 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 1 0 0 0 14 34 1 0 0 0 14 35 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 17 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01461841 > 10_R_8_15_12_11 > 15_R_17_10_14_16 > 17_S_19_20_15_18 > -9.75503 > 7.73494e-05 > 1 > 10_R_8_15_12_11 > 15_R_17_10_14_16 > 17_S_19_20_15_18 > 10_R_8_15_12_11 > 15_R_17_10_14_16 > 17_S_19_20_15_18 > ZINC01461841-746 $$$$ ZINC01472334 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4248 1.8716 -5.2762 C 0 0 0 0 0 0 3.5129 3.0824 -4.5587 C 0 0 0 0 0 0 3.9881 3.0806 -3.2315 C 0 0 0 0 0 0 4.3726 1.8662 -2.6305 C 0 0 0 0 0 0 4.2886 0.6543 -3.3442 C 0 0 0 0 0 0 3.8124 0.6584 -4.6710 C 0 0 0 0 0 0 4.9583 1.8727 -0.9368 S 0 0 0 0 0 0 5.7305 3.1000 -0.6969 O 0 0 0 0 0 0 5.4881 0.5484 -0.5799 O 0 0 0 0 0 0 3.5204 2.0809 -0.0102 N 0 0 0 0 0 0 2.3429 1.4389 -0.1072 C 0 0 0 0 0 0 2.2654 0.0911 -0.5446 C 0 0 0 0 0 0 1.0202 -0.5663 -0.6471 C 0 0 0 0 0 0 -0.1392 0.1461 -0.2993 C 0 0 0 0 0 0 -0.0698 1.4609 0.1407 C 0 0 0 0 0 0 1.1613 2.1302 0.2500 C 0 0 0 0 0 0 -1.4331 2.0093 0.4621 C 0 0 0 0 0 0 -2.4001 0.9099 -0.0400 C 0 0 0 0 0 0 -1.5566 -0.3554 -0.3286 C 0 0 0 0 0 0 3.0604 1.8736 -6.2939 H 0 0 0 0 0 0 3.2171 4.0110 -5.0256 H 0 0 0 0 0 0 4.0628 3.9998 -2.6689 H 0 0 0 0 0 0 4.5894 -0.2685 -2.8696 H 0 0 0 0 0 0 3.7453 -0.2680 -5.2232 H 0 0 0 0 0 0 3.5131 2.9524 0.4918 H 0 0 0 0 0 0 3.1611 -0.4585 -0.7925 H 0 0 0 0 0 0 0.9646 -1.5928 -0.9781 H 0 0 0 0 0 0 1.1903 3.1535 0.5943 H 0 0 0 0 0 0 -1.5194 2.1500 1.5401 H 0 0 0 0 0 0 -1.6054 2.9669 -0.0305 H 0 0 0 0 0 0 -2.8401 1.2468 -0.9795 H 0 0 0 0 0 0 -3.2250 0.7228 0.6480 H 0 0 0 0 0 0 -1.8015 -0.8049 -1.2916 H 0 0 0 0 0 0 -1.6886 -1.1063 0.4513 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01472334 > 3.50462 > 0.000110113 > 1 > ZINC01472334-747 $$$$ ZINC01482571 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.3208 3.3309 -5.2469 C 0 0 0 0 0 0 -1.7503 3.7253 -6.5295 C 0 0 0 0 0 0 -3.1098 3.6081 -6.8789 C 0 0 0 0 0 0 -4.0344 3.1016 -5.9471 C 0 0 0 0 0 0 -3.5988 2.7090 -4.6664 C 0 0 0 0 0 0 -2.2390 2.8155 -4.3068 C 0 0 0 0 0 0 -1.7974 2.3920 -2.9719 C 0 0 0 0 0 0 -0.5798 1.8761 -2.5482 C 0 0 0 0 0 0 -0.7148 1.6755 -1.1848 N 0 0 0 0 0 0 -1.9321 2.0405 -0.8578 C 0 0 0 0 0 0 -2.6645 2.4856 -1.8655 N 0 0 0 0 0 0 -2.1910 1.8476 0.5835 C 0 0 0 0 0 0 -0.8638 1.2288 1.0979 C 0 0 0 0 0 0 0.0994 1.1657 -0.1172 C 0 0 0 0 0 0 0.6405 1.5342 -3.2653 C 0 0 0 0 0 0 1.8865 2.0597 -2.8822 C 0 0 0 0 0 0 3.0279 1.7070 -3.6213 C 0 0 0 0 0 0 2.9895 0.8865 -4.6883 N 0 0 0 0 0 0 1.7960 0.3805 -5.0518 C 0 0 0 0 0 0 0.5991 0.6791 -4.3798 C 0 0 0 0 0 0 -3.5420 3.9831 -8.1144 O 0 0 0 0 0 0 -0.2805 3.4311 -4.9795 H 0 0 0 0 0 0 -1.0284 4.1160 -7.2310 H 0 0 0 0 0 0 -5.0782 3.0142 -6.2111 H 0 0 0 0 0 0 -4.3060 2.3212 -3.9485 H 0 0 0 0 0 0 -2.4073 2.8095 1.0483 H 0 0 0 0 0 0 -3.0429 1.1819 0.7220 H 0 0 0 0 0 0 -1.0407 0.2278 1.4924 H 0 0 0 0 0 0 -0.4403 1.8280 1.9042 H 0 0 0 0 0 0 0.4178 0.1495 -0.3517 H 0 0 0 0 0 0 0.9731 1.8041 0.0130 H 0 0 0 0 0 0 1.9664 2.7319 -2.0414 H 0 0 0 0 0 0 3.9974 2.0993 -3.3518 H 0 0 0 0 0 0 1.7937 -0.2781 -5.9077 H 0 0 0 0 0 0 -0.3349 0.2466 -4.7063 H 0 0 0 0 0 0 -2.8670 4.3264 -8.6798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01482571 > -27.8213 > 0.000109457 > 1 > ZINC01482571-748 $$$$ ZINC01482571 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.3504 3.4750 -5.1801 C 0 0 0 0 0 0 -1.7668 3.8643 -6.4683 C 0 0 0 0 0 0 -3.0759 3.5790 -6.8981 C 0 0 0 0 0 0 -3.9617 2.9058 -6.0393 C 0 0 0 0 0 0 -3.5418 2.5173 -4.7528 C 0 0 0 0 0 0 -2.2294 2.7942 -4.3060 C 0 0 0 0 0 0 -1.8008 2.3928 -2.9542 C 0 0 0 0 0 0 -0.5961 1.8738 -2.5262 C 0 0 0 0 0 0 -0.7304 1.7002 -1.1734 N 0 0 0 0 0 0 -1.9310 2.0764 -0.7768 C 0 0 0 0 0 0 -2.1815 1.9145 0.6721 C 0 0 0 0 0 0 -0.8549 1.2746 1.1571 C 0 0 0 0 0 0 0.0854 1.1883 -0.0783 C 0 0 0 0 0 0 0.6111 1.5212 -3.2932 C 0 0 0 0 0 0 1.8879 1.9347 -2.8669 C 0 0 0 0 0 0 3.0136 1.5716 -3.6269 C 0 0 0 0 0 0 2.9286 0.8374 -4.7488 N 0 0 0 0 0 0 1.7147 0.4334 -5.1602 C 0 0 0 0 0 0 0.5329 0.7498 -4.4680 C 0 0 0 0 0 0 -3.5006 3.9462 -8.1381 O 0 0 0 0 0 0 -0.3411 3.7089 -4.8718 H 0 0 0 0 0 0 -1.0750 4.3815 -7.1183 H 0 0 0 0 0 0 -4.9653 2.6843 -6.3757 H 0 0 0 0 0 0 -4.2424 1.9882 -4.1241 H 0 0 0 0 0 0 -2.3641 2.8988 1.1066 H 0 0 0 0 0 0 -3.0480 1.2663 0.8134 H 0 0 0 0 0 0 -1.0371 0.2775 1.5622 H 0 0 0 0 0 0 -0.4015 1.8623 1.9574 H 0 0 0 0 0 0 0.3950 0.1656 -0.3054 H 0 0 0 0 0 0 0.9724 1.8146 0.0337 H 0 0 0 0 0 0 2.0211 2.5370 -1.9814 H 0 0 0 0 0 0 4.0039 1.8812 -3.3268 H 0 0 0 0 0 0 1.6825 -0.1566 -6.0644 H 0 0 0 0 0 0 -0.4127 0.3933 -4.8503 H 0 0 0 0 0 0 -2.8523 4.3767 -8.6757 H 0 0 0 0 0 0 -2.6103 2.5113 -1.8459 N 0 3 0 0 0 0 -3.5531 2.8816 -1.8500 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 20 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 36 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 2 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 29 1 0 0 0 13 30 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 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC01482571 > 21.1833 > 0.000109821 > 1 > ZINC01482571-749 $$$$ ZINC01491688 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.5877 -4.6662 3.3667 C 0 0 0 0 0 0 1.4582 -4.2722 2.0212 C 0 0 0 0 0 0 1.4693 -2.9069 1.6739 C 0 0 0 0 0 0 1.6141 -1.9328 2.6885 C 0 0 0 0 0 0 1.7447 -2.3273 4.0347 C 0 0 0 0 0 0 1.7311 -3.6944 4.3737 C 0 0 0 0 0 0 1.8565 -4.0873 5.6723 O 0 0 0 0 0 0 1.3022 -2.4808 -0.0408 S 0 0 0 0 0 0 1.2745 -0.7184 -0.0521 C 0 0 0 0 0 0 0.0448 -0.0385 0.0536 C 0 0 0 0 0 0 0.0169 1.3700 0.0570 C 0 0 0 0 0 0 1.2230 2.0898 -0.0591 C 0 0 0 0 0 0 2.4569 1.4096 -0.1774 C 0 0 0 0 0 0 2.4799 0.0023 -0.1667 C 0 0 0 0 0 0 3.6366 2.1153 -0.2517 O 0 0 0 0 0 0 3.5646 3.4538 -0.7705 C 0 0 0 0 0 0 2.3155 4.2208 -0.2953 C 0 0 0 0 0 0 2.3184 5.4445 -0.2027 O 0 0 0 0 0 0 1.2243 3.4987 -0.0235 N 0 0 0 0 0 0 1.5780 -5.7150 3.6255 H 0 0 0 0 0 0 1.3496 -5.0224 1.2519 H 0 0 0 0 0 0 1.6312 -0.8786 2.4626 H 0 0 0 0 0 0 1.8556 -1.5709 4.7972 H 0 0 0 0 0 0 1.9615 -3.3741 6.2826 H 0 0 0 0 0 0 -0.8747 -0.5994 0.1392 H 0 0 0 0 0 0 -0.9285 1.8843 0.1489 H 0 0 0 0 0 0 3.4206 -0.5226 -0.2439 H 0 0 0 0 0 0 4.4597 3.9979 -0.4684 H 0 0 0 0 0 0 3.5630 3.4174 -1.8603 H 0 0 0 0 0 0 0.3833 3.9918 0.2276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 M END > ZINC01491688 > 3.42409 > 8.51895e-05 > 1 > ZINC01491688-750 $$$$ ZINC01497587 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.6869 -0.3658 6.0464 C 0 0 0 0 0 0 1.0659 -0.0139 4.7890 N 0 0 0 0 0 0 1.9118 0.4754 3.7725 C 0 0 0 0 0 0 3.1261 0.6005 3.9468 O 0 0 0 0 0 0 1.2384 0.8085 2.5188 C 0 0 0 0 0 0 -0.1047 0.6577 2.3586 C 0 0 0 0 0 0 -0.8584 0.1602 3.4021 N 0 0 0 0 0 0 -1.8471 -0.0037 3.3158 H 0 0 0 0 0 0 -0.3193 -0.1901 4.6333 C 0 0 0 0 0 0 -1.0634 -0.6319 5.5053 O 0 0 0 0 0 0 -0.7724 0.9625 1.1650 N 0 0 0 0 0 0 -2.2333 1.1082 1.0930 C 0 0 0 0 0 0 -2.6834 2.2706 0.1980 C 0 0 0 0 0 0 -2.0932 2.1443 -1.1865 C 0 0 0 0 0 0 -2.7988 2.5974 -2.3203 C 0 0 0 0 0 0 -2.2326 2.4556 -3.6018 C 0 0 0 0 0 0 -0.9634 1.8634 -3.7492 C 0 0 0 0 0 0 -0.2588 1.4146 -2.6149 C 0 0 0 0 0 0 -0.8224 1.5521 -1.3296 C 0 0 0 0 0 0 -0.0407 1.0908 -0.1071 C 0 0 0 0 0 0 2.3508 -1.2085 5.8480 H 0 0 0 0 0 0 2.2451 0.5069 6.3897 H 0 0 0 0 0 0 0.9368 -0.6365 6.7895 H 0 0 0 0 0 0 1.8611 1.1880 1.7251 H 0 0 0 0 0 0 -2.6638 1.2660 2.0814 H 0 0 0 0 0 0 -2.6495 0.1738 0.7134 H 0 0 0 0 0 0 -2.3653 3.2215 0.6268 H 0 0 0 0 0 0 -3.7720 2.2948 0.1384 H 0 0 0 0 0 0 -3.7731 3.0521 -2.2134 H 0 0 0 0 0 0 -2.7717 2.8014 -4.4718 H 0 0 0 0 0 0 -0.5289 1.7563 -4.7326 H 0 0 0 0 0 0 0.7173 0.9673 -2.7352 H 0 0 0 0 0 0 0.4262 0.1317 -0.3360 H 0 0 0 0 0 0 0.7647 1.8146 0.0155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01497587 > 1.15704 > 9.6934e-05 > 1 > ZINC01497587-751 $$$$ ZINC01499724 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.5724 3.5545 -0.2716 C 0 0 0 0 0 0 -2.3158 4.1076 -0.5540 C 0 0 0 0 0 0 -1.1580 3.3143 -0.4409 C 0 0 0 0 0 0 -1.1958 1.9520 -0.0466 C 0 0 0 0 0 0 -2.4953 1.4123 0.2360 C 0 0 0 0 0 0 -3.6532 2.2100 0.1215 C 0 0 0 0 0 0 -2.6295 0.1152 0.6206 N 0 0 0 0 0 0 -1.5273 -0.6728 0.7397 C 0 0 0 0 0 0 -0.2153 -0.1502 0.4548 C 0 0 0 0 0 0 -0.0808 1.1245 0.0791 N 0 0 0 0 0 0 1.2213 1.5193 -0.1769 C 0 0 0 0 0 0 1.8885 0.3424 0.0781 C 0 0 0 0 0 0 1.0069 -0.6860 0.4644 N 0 0 0 0 0 0 -1.7569 -1.9499 1.1346 N 0 0 0 0 0 0 -0.7727 -2.7796 1.8326 C 0 0 0 0 0 0 -0.2966 -3.9369 0.9378 C 0 0 0 0 0 0 -1.4967 -4.7858 0.4903 C 0 0 0 0 0 0 -2.5455 -3.8907 -0.1867 C 0 0 0 0 0 0 -2.9398 -2.7136 0.7252 C 0 0 0 0 0 0 -1.0826 -5.7954 -0.4094 O 0 0 0 0 0 0 -4.4690 4.1539 -0.3552 H 0 0 0 0 0 0 -2.2344 5.1415 -0.8585 H 0 0 0 0 0 0 -0.2077 3.7693 -0.6652 H 0 0 0 0 0 0 -4.6171 1.7743 0.3414 H 0 0 0 0 0 0 1.5494 2.4994 -0.4924 H 0 0 0 0 0 0 2.9493 0.1460 0.0122 H 0 0 0 0 0 0 0.0733 -2.1945 2.1911 H 0 0 0 0 0 0 -1.2408 -3.1832 2.7310 H 0 0 0 0 0 0 0.4270 -4.5464 1.4790 H 0 0 0 0 0 0 0.2248 -3.5286 0.0699 H 0 0 0 0 0 0 -1.9435 -5.2645 1.3631 H 0 0 0 0 0 0 -3.4289 -4.4750 -0.4454 H 0 0 0 0 0 0 -2.1467 -3.5004 -1.1243 H 0 0 0 0 0 0 -3.4454 -3.0839 1.6176 H 0 0 0 0 0 0 -3.6644 -2.0891 0.2025 H 0 0 0 0 0 0 -0.3899 -6.2973 -0.0074 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01499724 > 82.2545 > 9.98436e-05 > 1 > ZINC01499724-752 $$$$ ZINC01499724 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.5631 3.6431 0.2127 C 0 0 0 0 0 0 -2.3301 4.2392 -0.0743 C 0 0 0 0 0 0 -1.1608 3.4636 -0.1850 C 0 0 0 0 0 0 -1.2304 2.0726 -0.0043 C 0 0 0 0 0 0 -2.4744 1.4425 0.2893 C 0 0 0 0 0 0 -3.6218 2.2552 0.3906 C 0 0 0 0 0 0 -2.5785 0.0995 0.4707 N 0 0 0 0 0 0 -1.4620 -0.6514 0.3766 C 0 0 0 0 0 0 -0.2185 -0.0437 0.0723 C 0 0 0 0 0 0 -0.0860 1.2503 -0.1100 N 0 0 0 0 0 0 1.2050 1.6098 -0.4024 C 0 0 0 0 0 0 1.8965 0.4071 -0.4020 C 0 0 0 0 0 0 -1.5571 -1.9821 0.5717 N 0 0 0 0 0 0 -0.9278 -2.6314 1.7235 C 0 0 0 0 0 0 -0.4219 -4.0401 1.3670 C 0 0 0 0 0 0 -1.5497 -4.8981 0.7726 C 0 0 0 0 0 0 -2.1990 -4.1633 -0.4090 C 0 0 0 0 0 0 -2.6622 -2.7546 -0.0005 C 0 0 0 0 0 0 -1.0114 -6.1191 0.3123 O 0 0 0 0 0 0 -4.4586 4.2442 0.2960 H 0 0 0 0 0 0 -2.2794 5.3109 -0.2130 H 0 0 0 0 0 0 -0.2357 3.9709 -0.4084 H 0 0 0 0 0 0 -4.5753 1.7965 0.6124 H 0 0 0 0 0 0 1.5333 2.6263 -0.5895 H 0 0 0 0 0 0 2.9430 0.1956 -0.5916 H 0 0 0 0 0 0 -0.1099 -2.0285 2.1192 H 0 0 0 0 0 0 -1.6658 -2.7012 2.5253 H 0 0 0 0 0 0 -0.0121 -4.5226 2.2555 H 0 0 0 0 0 0 0.3970 -3.9658 0.6507 H 0 0 0 0 0 0 -2.3067 -5.1031 1.5320 H 0 0 0 0 0 0 -3.0462 -4.7380 -0.7864 H 0 0 0 0 0 0 -1.4904 -4.0879 -1.2350 H 0 0 0 0 0 0 -3.4699 -2.8214 0.7307 H 0 0 0 0 0 0 -3.0752 -2.2411 -0.8707 H 0 0 0 0 0 0 -0.9171 -6.7199 1.0385 H 0 0 0 0 0 0 0.9780 -0.5850 -0.1080 N 0 3 0 0 0 0 1.1419 -1.5849 -0.0623 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 22 1 0 0 0 4 10 1 0 0 0 4 5 2 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 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 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 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC01499724 > 75.7078 > 6.51925e-05 > 1 > ZINC01499724-753 $$$$ ZINC01502502 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.7344 10.5424 0.0469 C 0 0 0 0 0 0 -1.0557 10.8342 0.0662 S 0 0 0 0 0 0 -1.4218 11.4720 -1.2041 O 0 0 0 0 0 0 -1.3963 11.4599 1.3495 O 0 0 0 0 0 0 -1.7141 9.2349 0.0652 N 0 0 0 0 0 0 -1.7416 8.4446 1.3114 C 0 0 0 0 0 0 -0.6800 7.3302 1.2977 C 0 0 0 0 0 0 -0.8034 6.4514 0.0430 C 0 0 0 0 0 0 -0.7049 7.3420 -1.2057 C 0 0 0 0 0 0 -1.7665 8.4564 -1.1876 C 0 0 0 0 0 0 0.2154 5.3464 0.0275 C 0 0 0 0 0 0 1.5809 5.4920 0.0159 C 0 0 0 0 0 0 2.1703 4.2389 0.0035 N 0 0 0 0 0 0 3.1681 4.0877 -0.0064 H 0 0 0 0 0 0 1.2112 3.2485 0.0067 C 0 0 0 0 0 0 -0.0421 3.9286 0.0219 C 0 0 0 0 0 0 -1.2090 3.1279 0.0279 C 0 0 0 0 0 0 -1.1304 1.7195 0.0193 C 0 0 0 0 0 0 0.1227 1.0773 0.0043 C 0 0 0 0 0 0 1.3014 1.8458 -0.0021 C 0 0 0 0 0 0 0.9949 9.9983 -0.8558 H 0 0 0 0 0 0 1.2266 11.5125 0.0466 H 0 0 0 0 0 0 1.0128 9.9899 0.9391 H 0 0 0 0 0 0 -2.7353 8.0092 1.4208 H 0 0 0 0 0 0 -1.5995 9.0958 2.1747 H 0 0 0 0 0 0 -0.7905 6.7148 2.1918 H 0 0 0 0 0 0 0.3157 7.7689 1.3530 H 0 0 0 0 0 0 -1.7993 6.0066 0.0508 H 0 0 0 0 0 0 0.2896 7.7813 -1.2766 H 0 0 0 0 0 0 -0.8332 6.7351 -2.1031 H 0 0 0 0 0 0 -2.7622 8.0220 -1.2814 H 0 0 0 0 0 0 -1.6415 9.1158 -2.0474 H 0 0 0 0 0 0 2.1792 6.3926 0.0155 H 0 0 0 0 0 0 -2.1763 3.6058 0.0394 H 0 0 0 0 0 0 -2.0363 1.1291 0.0242 H 0 0 0 0 0 0 0.1776 -0.0026 -0.0023 H 0 0 0 0 0 0 2.2642 1.3585 -0.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01502502 > -42.5891 > 0.000120234 > 1 > ZINC01502502-754 $$$$ ZINC01502512 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.6368 8.2322 -0.6723 C 0 0 0 0 0 0 3.2607 7.1984 0.0747 O 0 0 0 0 0 0 2.7267 5.9308 0.0005 C 0 0 0 0 0 0 3.3708 4.9222 0.7433 C 0 0 0 0 0 0 2.8920 3.5978 0.7284 C 0 0 0 0 0 0 1.7527 3.2559 -0.0303 C 0 0 0 0 0 0 1.1098 4.2621 -0.7822 C 0 0 0 0 0 0 1.5870 5.5876 -0.7679 C 0 0 0 0 0 0 1.2493 1.8759 -0.0348 C 0 0 0 0 0 0 -0.0930 1.3762 -0.0343 C 0 0 0 0 0 0 0.0188 0.0167 -0.0898 C 0 0 0 0 0 0 1.3683 -0.2490 -0.0980 N 0 0 0 0 0 0 1.7868 -1.1701 -0.1256 H 0 0 0 0 0 0 2.1213 0.8698 -0.0593 N 0 0 0 0 0 0 -1.3577 2.1324 0.0279 C 0 0 0 0 0 0 -1.5202 3.2483 0.8722 C 0 0 0 0 0 0 -2.7521 3.9237 0.8974 C 0 0 0 0 0 0 -3.8074 3.5539 0.1491 N 0 0 0 0 0 0 -3.6641 2.4836 -0.6528 C 0 0 0 0 0 0 -2.4715 1.7447 -0.7439 C 0 0 0 0 0 0 2.6579 8.0194 -1.7419 H 0 0 0 0 0 0 1.6051 8.3871 -0.3538 H 0 0 0 0 0 0 3.1747 9.1665 -0.5119 H 0 0 0 0 0 0 4.2436 5.1685 1.3299 H 0 0 0 0 0 0 3.4007 2.8366 1.3024 H 0 0 0 0 0 0 0.2427 4.0176 -1.3780 H 0 0 0 0 0 0 1.0601 6.3219 -1.3572 H 0 0 0 0 0 0 -0.7321 -0.7595 -0.1073 H 0 0 0 0 0 0 -0.7103 3.5917 1.4997 H 0 0 0 0 0 0 -2.8929 4.7829 1.5364 H 0 0 0 0 0 0 -4.5260 2.2065 -1.2417 H 0 0 0 0 0 0 -2.4186 0.8987 -1.4124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01502512 > -7.24842 > 7.56134e-05 > 1 > ZINC01502512-755 $$$$ ZINC01502512 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7249 8.2568 -0.6738 C 0 0 0 0 0 0 3.3020 7.2151 0.1001 O 0 0 0 0 0 0 2.7453 5.9584 0.0160 C 0 0 0 0 0 0 3.3313 4.9476 0.8020 C 0 0 0 0 0 0 2.8273 3.6328 0.7805 C 0 0 0 0 0 0 1.7205 3.3025 -0.0296 C 0 0 0 0 0 0 1.1345 4.3124 -0.8208 C 0 0 0 0 0 0 1.6364 5.6284 -0.8007 C 0 0 0 0 0 0 1.1999 1.9395 -0.0586 C 0 0 0 0 0 0 -0.0666 1.4184 -0.0533 C 0 0 0 0 0 0 0.1115 0.0077 -0.1449 C 0 0 0 0 0 0 1.3942 -0.3279 -0.1985 N 0 0 0 0 0 0 3.0547 0.9099 -0.1915 H 0 0 0 0 0 0 2.0458 0.8542 -0.1441 N 0 0 0 0 0 0 -1.3596 2.1227 0.0384 C 0 0 0 0 0 0 -1.5280 3.2672 0.8436 C 0 0 0 0 0 0 -2.7822 3.8988 0.8940 C 0 0 0 0 0 0 -3.8516 3.4655 0.2024 N 0 0 0 0 0 0 -3.7015 2.3694 -0.5630 C 0 0 0 0 0 0 -2.4872 1.6701 -0.6748 C 0 0 0 0 0 0 2.7847 8.0405 -1.7413 H 0 0 0 0 0 0 1.6841 8.4298 -0.3970 H 0 0 0 0 0 0 3.2712 9.1828 -0.4947 H 0 0 0 0 0 0 4.1759 5.1882 1.4313 H 0 0 0 0 0 0 3.2887 2.8802 1.4029 H 0 0 0 0 0 0 0.2885 4.0766 -1.4506 H 0 0 0 0 0 0 1.1515 6.3654 -1.4223 H 0 0 0 0 0 0 -0.6388 -0.7695 -0.1663 H 0 0 0 0 0 0 -0.7098 3.6613 1.4280 H 0 0 0 0 0 0 -2.9292 4.7764 1.5060 H 0 0 0 0 0 0 -4.5750 2.0402 -1.1063 H 0 0 0 0 0 0 -2.4302 0.8004 -1.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01502512 > -10.9595 > 9.25083e-05 > 1 > ZINC01502512-756 $$$$ ZINC01508715 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0304 5.6383 -0.2418 C 0 0 0 0 0 0 0.0234 4.1298 -0.0960 C 0 0 0 0 0 0 -1.1562 3.3702 -0.2304 C 0 0 0 0 0 0 -1.1441 1.9632 -0.1139 C 0 0 0 0 0 0 0.0919 1.3250 0.1675 C 0 0 0 0 0 0 1.2717 2.0833 0.3009 C 0 0 0 0 0 0 1.2533 3.4930 0.1697 C 0 0 0 0 0 0 2.3703 4.2938 0.2892 O 0 0 0 0 0 0 3.6206 3.6685 0.5388 C 0 0 0 0 0 0 0.1923 -0.0319 0.3157 O 0 0 0 0 0 0 -2.3954 1.2118 -0.2582 C 0 0 0 0 0 0 -3.5318 1.3765 -1.0071 C 0 0 0 0 0 0 -4.3786 0.3018 -0.6310 C 0 0 0 0 0 0 -3.8019 -0.4744 0.2719 N 0 0 0 0 0 0 -2.5463 0.0973 0.5152 O 0 0 0 0 0 0 -3.8588 2.4099 -2.0006 C 0 0 0 0 0 0 -5.1379 2.9962 -2.0766 C 0 0 0 0 0 0 -5.3853 3.9716 -3.0585 C 0 0 0 0 0 0 -4.3467 4.3238 -3.9349 C 0 0 0 0 0 0 -3.1056 3.6829 -3.7922 C 0 0 0 0 0 0 -2.8687 2.7493 -2.8502 N 0 0 0 0 0 0 0.6296 5.9603 -1.0477 H 0 0 0 0 0 0 -1.0381 5.9871 -0.4675 H 0 0 0 0 0 0 0.2995 6.1166 0.6807 H 0 0 0 0 0 0 -2.0881 3.8756 -0.4338 H 0 0 0 0 0 0 2.1867 1.5510 0.5084 H 0 0 0 0 0 0 3.6152 3.1316 1.4884 H 0 0 0 0 0 0 3.8904 2.9815 -0.2644 H 0 0 0 0 0 0 4.3984 4.4299 0.5957 H 0 0 0 0 0 0 -0.6475 -0.4723 0.3481 H 0 0 0 0 0 0 -5.3694 0.0589 -0.9859 H 0 0 0 0 0 0 -5.9217 2.7145 -1.3889 H 0 0 0 0 0 0 -6.3550 4.4412 -3.1370 H 0 0 0 0 0 0 -4.4945 5.0677 -4.7037 H 0 0 0 0 0 0 -2.2825 3.9252 -4.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC01508715 > -10.8617 > 6.43591e-05 > 1 > ZINC01508715-757 $$$$ ZINC01508734 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.8926 -5.9965 -0.0821 C 0 0 0 0 0 0 6.6568 -4.5023 -0.2003 C 0 0 0 0 0 0 5.3779 -3.9710 0.0693 C 0 0 0 0 0 0 5.1433 -2.5815 -0.0359 C 0 0 0 0 0 0 6.1919 -1.7193 -0.4117 C 0 0 0 0 0 0 7.4689 -2.2496 -0.6813 C 0 0 0 0 0 0 7.7040 -3.6336 -0.5772 C 0 0 0 0 0 0 8.9494 -4.1208 -0.8437 O 0 0 0 0 0 0 6.0010 -0.3652 -0.5234 O 0 0 0 0 0 0 4.7701 0.1857 -0.2504 C 0 0 0 0 0 0 3.6699 -0.5331 0.1018 C 0 0 0 0 0 0 3.8073 -2.0050 0.2422 C 0 0 0 0 0 0 2.8612 -2.7304 0.5615 O 0 0 0 0 0 0 2.3864 0.1307 0.4259 C 0 0 0 0 0 0 1.2210 -0.1632 -0.3135 C 0 0 0 0 0 0 0.0238 0.4935 0.0157 C 0 0 0 0 0 0 0.0348 1.4282 1.0635 C 0 0 0 0 0 0 1.2423 1.6634 1.7410 C 0 0 0 0 0 0 2.3931 1.0365 1.4312 N 0 0 0 0 0 0 4.8153 1.6944 -0.4285 C 0 0 0 0 0 0 7.2182 -6.4070 -1.0383 H 0 0 0 0 0 0 7.6567 -6.2026 0.6679 H 0 0 0 0 0 0 5.9830 -6.5196 0.2145 H 0 0 0 0 0 0 4.5695 -4.6279 0.3594 H 0 0 0 0 0 0 8.2732 -1.5886 -0.9692 H 0 0 0 0 0 0 9.0094 -5.0565 -0.7368 H 0 0 0 0 0 0 1.2411 -0.8920 -1.1109 H 0 0 0 0 0 0 -0.8866 0.2837 -0.5265 H 0 0 0 0 0 0 -0.8643 1.9545 1.3477 H 0 0 0 0 0 0 1.2865 2.3758 2.5516 H 0 0 0 0 0 0 4.8074 2.1889 0.5433 H 0 0 0 0 0 0 5.7202 1.9978 -0.9557 H 0 0 0 0 0 0 3.9569 2.0459 -1.0014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01508734 > -4.64104 > 6.64901e-05 > 1 > ZINC01508734-758 $$$$ ZINC01511594 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4810 1.3535 1.2612 C 0 0 0 0 0 0 -1.3004 2.0401 0.6058 C 0 0 0 0 0 0 -1.3970 3.3882 0.2118 C 0 0 0 0 0 0 -0.2933 4.0272 -0.3834 C 0 0 0 0 0 0 0.9172 3.3318 -0.5985 C 0 0 0 0 0 0 1.0212 1.9753 -0.1878 C 0 0 0 0 0 0 -0.0928 1.3406 0.4108 C 0 0 0 0 0 0 2.3142 1.2241 -0.3135 C 0 0 0 0 0 0 3.3592 1.7337 0.0843 O 0 0 0 0 0 0 2.1885 0.0297 -0.9155 N 0 0 0 0 0 0 3.1665 -0.9672 -1.1365 C 0 0 0 0 0 0 2.8264 -1.9489 -2.0913 C 0 0 0 0 0 0 3.7300 -2.9920 -2.3633 C 0 0 0 0 0 0 4.9470 -3.0331 -1.6656 C 0 0 0 0 0 0 5.2050 -2.0247 -0.7230 C 0 0 0 0 0 0 4.3335 -1.0338 -0.4608 N 0 0 0 0 0 0 6.4936 -2.0042 0.0686 C 0 0 0 0 0 0 2.0215 4.0301 -1.2801 N 0 3 0 0 0 0 2.3371 5.1372 -0.8575 O 0 0 0 0 0 0 2.4919 3.5094 -2.2872 O 0 5 0 0 0 0 -2.4364 1.4805 2.3432 H 0 0 0 0 0 0 -3.4231 1.7725 0.9059 H 0 0 0 0 0 0 -2.4851 0.2855 1.0410 H 0 0 0 0 0 0 -2.3139 3.9394 0.3663 H 0 0 0 0 0 0 -0.3716 5.0605 -0.6906 H 0 0 0 0 0 0 -0.0109 0.3180 0.7529 H 0 0 0 0 0 0 1.2733 -0.1695 -1.2766 H 0 0 0 0 0 0 1.8915 -1.9093 -2.6294 H 0 0 0 0 0 0 3.4924 -3.7481 -3.0971 H 0 0 0 0 0 0 5.6642 -3.8191 -1.8520 H 0 0 0 0 0 0 6.3873 -2.6032 0.9726 H 0 0 0 0 0 0 7.3176 -2.4052 -0.5210 H 0 0 0 0 0 0 6.7508 -0.9852 0.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01511594 > -31.3858 > 6.71685e-05 > 1 > ZINC01511594-759 $$$$ ZINC01511831 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.8879 2.8777 -0.7418 C 0 0 0 0 0 0 4.7781 1.9671 -0.2586 C 0 0 0 0 0 0 5.0774 0.6760 0.2188 C 0 0 0 0 0 0 4.0430 -0.1629 0.6713 C 0 0 0 0 0 0 2.7087 0.2845 0.6507 C 0 0 0 0 0 0 2.3914 1.5804 0.1749 C 0 0 0 0 0 0 3.4420 2.4152 -0.2792 C 0 0 0 0 0 0 1.0341 2.0383 0.1537 N 0 0 0 0 0 0 0.6369 3.2711 0.5766 C 0 0 0 0 0 0 1.3139 4.1906 1.0390 O 0 0 0 0 0 0 -0.8324 3.3333 0.3835 C 0 0 0 0 0 0 -1.7432 4.3678 0.6535 C 0 0 0 0 0 0 -3.1044 4.1172 0.3545 C 0 0 0 0 0 0 -3.5129 2.8708 -0.1932 C 0 0 0 0 0 0 -2.5674 1.8502 -0.4523 C 0 0 0 0 0 0 -1.2277 2.1333 -0.1435 C 0 0 0 0 0 0 -0.0165 1.2941 -0.2926 C 0 0 0 0 0 0 -0.0203 0.1480 -0.7442 O 0 0 0 0 0 0 -4.8049 2.6578 -0.4675 N 0 0 0 0 0 0 5.5688 3.4431 -1.6178 H 0 0 0 0 0 0 6.1616 3.5840 0.0423 H 0 0 0 0 0 0 6.7757 2.3069 -1.0152 H 0 0 0 0 0 0 6.0987 0.3238 0.2412 H 0 0 0 0 0 0 4.2730 -1.1535 1.0355 H 0 0 0 0 0 0 1.9347 -0.3820 1.0046 H 0 0 0 0 0 0 3.2321 3.4102 -0.6463 H 0 0 0 0 0 0 -1.4149 5.3094 1.0705 H 0 0 0 0 0 0 -3.8328 4.8911 0.5497 H 0 0 0 0 0 0 -2.8455 0.8919 -0.8682 H 0 0 0 0 0 0 -5.1289 1.7865 -0.8629 H 0 0 0 0 0 0 -5.5084 3.3632 -0.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01511831 > 43.11 > 0.000178572 > 1 > ZINC01511831-760 $$$$ ZINC01514123 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.5976 0.7777 -0.0255 C 0 0 0 0 0 0 2.1482 0.7608 -0.0114 N 0 0 0 0 0 0 1.3049 1.8759 -0.0038 C 0 0 0 0 0 0 1.6205 3.2500 -0.0070 C 0 0 0 0 0 0 0.5930 4.2108 0.0041 C 0 0 0 0 0 0 -0.7535 3.8014 0.0181 C 0 0 0 0 0 0 -1.0715 2.4295 0.0202 C 0 0 0 0 0 0 -0.0562 1.4463 0.0088 C 0 0 0 0 0 0 -0.0393 0.0101 0.0050 C 0 0 0 0 0 0 1.3300 -0.3686 -0.0098 C 0 0 0 0 0 0 1.7568 -1.6651 -0.0204 N 0 0 0 0 0 0 0.7587 -2.5823 -0.0146 C 0 0 0 0 0 0 1.0905 -3.9534 -0.0243 C 0 0 0 0 0 0 0.0945 -4.9468 -0.0187 C 0 0 0 0 0 0 -1.2600 -4.5747 -0.0031 C 0 0 0 0 0 0 -1.6088 -3.2119 0.0067 C 0 0 0 0 0 0 -0.6236 -2.2022 0.0012 C 0 0 0 0 0 0 -1.0159 -0.9031 0.0109 N 0 0 0 0 0 0 -1.7311 4.7171 0.0288 N 0 0 0 0 0 0 3.9486 1.0709 -1.0146 H 0 0 0 0 0 0 3.9660 1.4880 0.7143 H 0 0 0 0 0 0 3.9927 -0.2102 0.2127 H 0 0 0 0 0 0 2.6507 3.5723 -0.0181 H 0 0 0 0 0 0 0.8494 5.2600 0.0018 H 0 0 0 0 0 0 -2.1005 2.1018 0.0299 H 0 0 0 0 0 0 2.1305 -4.2440 -0.0363 H 0 0 0 0 0 0 0.3717 -5.9911 -0.0263 H 0 0 0 0 0 0 -2.0321 -5.3305 0.0014 H 0 0 0 0 0 0 -2.6514 -2.9302 0.0186 H 0 0 0 0 0 0 -1.5353 5.7073 0.0272 H 0 0 0 0 0 0 -2.7051 4.4501 0.0386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01514123 > 25.934 > 0.000139614 > 1 > ZINC01514123-761 $$$$ ZINC01514431 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.1395 -1.1945 1.9548 C 0 0 0 0 0 0 2.7487 -1.2594 1.3225 C 0 0 0 0 0 0 2.1142 0.0013 1.5032 O 0 0 0 0 0 0 0.7483 -0.0270 1.3911 C 0 0 0 0 0 0 -0.0533 -0.5704 2.3387 C 0 0 0 0 0 0 -1.5171 -0.6458 2.1937 C 0 0 0 0 0 0 -2.2672 -0.5732 3.1651 O 0 0 0 0 0 0 -2.0917 -0.9092 0.9998 N 0 0 0 0 0 0 -1.6625 -0.9861 -0.2720 C 0 0 0 0 0 0 -2.3668 -1.4871 -1.1387 O 0 0 0 0 0 0 -0.4340 -0.5614 -0.5781 N 0 0 0 0 0 0 0.2836 0.5276 0.0628 C 0 0 1 0 0 0 1.1654 0.7286 -0.5474 H 0 0 0 0 0 0 -0.4808 1.8566 0.1617 C 0 0 0 0 0 0 -1.3987 2.2346 -0.8467 C 0 0 0 0 0 0 -2.0918 3.4577 -0.7658 C 0 0 0 0 0 0 -1.8649 4.3259 0.3177 C 0 0 0 0 0 0 -0.9373 3.9729 1.3147 C 0 0 0 0 0 0 -0.2443 2.7496 1.2336 C 0 0 0 0 0 0 0.5036 -1.0902 3.6595 C 0 0 0 0 0 0 4.7368 -0.4022 1.5032 H 0 0 0 0 0 0 4.0731 -0.9950 3.0244 H 0 0 0 0 0 0 4.6739 -2.1352 1.8216 H 0 0 0 0 0 0 2.1844 -2.0840 1.7600 H 0 0 0 0 0 0 2.8318 -1.4653 0.2545 H 0 0 0 0 0 0 -3.0729 -1.1129 1.0900 H 0 0 0 0 0 0 -0.1525 -0.7699 -1.5237 H 0 0 0 0 0 0 -1.5821 1.5882 -1.6927 H 0 0 0 0 0 0 -2.7971 3.7305 -1.5375 H 0 0 0 0 0 0 -2.3966 5.2644 0.3805 H 0 0 0 0 0 0 -0.7544 4.6425 2.1428 H 0 0 0 0 0 0 0.4714 2.5091 2.0066 H 0 0 0 0 0 0 -0.0246 -0.6381 4.5000 H 0 0 0 0 0 0 0.3762 -2.1708 3.7228 H 0 0 0 0 0 0 1.5596 -0.8573 3.7877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01514431 > 12_S_11_4_14_13 > -12.2924 > 0.000175212 > 1 > 12_S_11_4_14_13 > 12_S_11_4_14_13 > ZINC01514431-762 $$$$ ZINC01514434 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0529 2.3055 3.3345 C 0 0 0 0 0 0 1.9388 1.0744 2.4346 C 0 0 0 0 0 0 0.6921 0.4407 2.6968 O 0 0 0 0 0 0 0.2553 -0.3919 1.6992 C 0 0 0 0 0 0 -0.2230 0.0685 0.5180 C 0 0 0 0 0 0 -0.6445 -0.8276 -0.5722 C 0 0 0 0 0 0 -1.5555 -0.5260 -1.3408 O 0 0 0 0 0 0 0.0259 -1.9690 -0.8418 N 0 0 0 0 0 0 0.9940 -2.6761 -0.2332 C 0 0 0 0 0 0 1.5913 -3.5603 -0.8327 O 0 0 0 0 0 0 1.3424 -2.3709 1.0194 N 0 0 0 0 0 0 0.4647 -1.8476 2.0525 C 0 0 2 0 0 0 1.0187 -1.8919 2.9913 H 0 0 0 0 0 0 -0.8322 -2.6384 2.2827 C 0 0 0 0 0 0 -2.0082 -1.9873 2.7244 C 0 0 0 0 0 0 -3.1921 -2.7167 2.9468 C 0 0 0 0 0 0 -3.2117 -4.1088 2.7446 C 0 0 0 0 0 0 -2.0428 -4.7718 2.3283 C 0 0 0 0 0 0 -0.8591 -4.0421 2.1061 C 0 0 0 0 0 0 -0.4175 1.5580 0.2565 C 0 0 0 0 0 0 1.2556 3.0183 3.1238 H 0 0 0 0 0 0 1.9837 2.0275 4.3864 H 0 0 0 0 0 0 3.0055 2.8134 3.1835 H 0 0 0 0 0 0 2.7461 0.3742 2.6533 H 0 0 0 0 0 0 2.0520 1.3707 1.3909 H 0 0 0 0 0 0 -0.2579 -2.3757 -1.7173 H 0 0 0 0 0 0 2.1555 -2.8671 1.3506 H 0 0 0 0 0 0 -2.0179 -0.9209 2.8991 H 0 0 0 0 0 0 -4.0861 -2.2068 3.2756 H 0 0 0 0 0 0 -4.1203 -4.6681 2.9149 H 0 0 0 0 0 0 -2.0528 -5.8422 2.1810 H 0 0 0 0 0 0 0.0289 -4.5738 1.7961 H 0 0 0 0 0 0 0.2655 1.8959 -0.5228 H 0 0 0 0 0 0 -1.4365 1.7560 -0.0786 H 0 0 0 0 0 0 -0.2544 2.1630 1.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01514434 > 12_R_11_4_14_13 > -12.2923 > 0.00013157 > 1 > 12_R_11_4_14_13 > 12_R_11_4_14_13 > ZINC01514434-763 $$$$ ZINC01516498 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.8889 -0.4831 -4.5284 C 0 0 0 0 0 0 2.3016 0.7639 -3.9491 C 0 0 0 0 0 0 2.3323 2.0257 -4.4870 C 0 0 0 0 0 0 1.5109 3.1844 -3.4784 S 0 0 0 0 0 0 1.1674 1.8930 -2.3301 C 0 0 0 0 0 0 1.6282 0.7041 -2.7272 N 0 0 0 0 0 0 0.4100 2.1143 -1.1119 C 0 0 0 0 0 0 -0.5166 1.2634 -0.5889 C 0 0 0 0 0 0 -1.0634 1.8183 0.5224 O 0 0 0 0 0 0 -0.4569 3.0633 0.7411 N 0 0 0 0 0 0 0.4432 3.2296 -0.2243 C 0 0 0 0 0 0 1.2885 4.4349 -0.2268 C 0 0 0 0 0 0 2.6666 4.3020 -0.5026 C 0 0 0 0 0 0 3.5116 5.4276 -0.5445 C 0 0 0 0 0 0 2.9893 6.7210 -0.3044 C 0 0 0 0 0 0 1.6167 6.8529 -0.0161 C 0 0 0 0 0 0 0.7683 5.7291 0.0331 C 0 0 0 0 0 0 -0.5506 5.9265 0.3367 O 0 0 0 0 0 0 3.7388 7.8769 -0.3292 O 0 0 0 0 0 0 5.1265 7.7720 -0.6109 C 0 0 0 0 0 0 2.1092 -1.2009 -4.7833 H 0 0 0 0 0 0 3.4574 -0.2761 -5.4350 H 0 0 0 0 0 0 3.5623 -0.9654 -3.8196 H 0 0 0 0 0 0 2.7794 2.3455 -5.4163 H 0 0 0 0 0 0 -0.8936 0.2963 -0.8877 H 0 0 0 0 0 0 3.0827 3.3227 -0.6903 H 0 0 0 0 0 0 4.5564 5.2710 -0.7650 H 0 0 0 0 0 0 1.2093 7.8347 0.1765 H 0 0 0 0 0 0 -0.9799 5.1162 0.5916 H 0 0 0 0 0 0 5.6405 7.1666 0.1368 H 0 0 0 0 0 0 5.3015 7.3503 -1.6016 H 0 0 0 0 0 0 5.5730 8.7662 -0.5929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01516498 > 13.5104 > 0.000104859 > 1 > ZINC01516498-764 $$$$ ZINC01537660 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5496 1.9522 -3.2759 C 0 0 0 0 0 0 3.9426 2.0919 -2.0034 O 0 0 0 0 0 0 4.4190 3.2210 -1.2904 C 0 0 0 0 0 0 3.7192 3.3216 0.0599 C 0 0 0 0 0 0 4.2180 2.9014 1.2494 C 0 0 0 0 0 0 5.5219 2.2590 1.4879 C 0 0 0 0 0 0 6.4009 2.0119 0.6679 O 0 0 0 0 0 0 5.6906 1.9438 2.7741 N 0 0 0 0 0 0 4.7017 2.2478 3.5911 C 0 0 0 0 0 0 4.7250 2.0181 4.7960 O 0 0 0 0 0 0 3.3644 3.0095 2.8030 S 0 0 0 0 0 0 2.3613 3.8932 -0.0044 C 0 0 0 0 0 0 2.2292 5.2980 0.0361 C 0 0 0 0 0 0 0.9605 5.9028 -0.0186 C 0 0 0 0 0 0 -0.1933 5.1059 -0.1207 C 0 0 0 0 0 0 -0.0804 3.7024 -0.1761 C 0 0 0 0 0 0 1.1983 3.0861 -0.1253 C 0 0 0 0 0 0 1.2791 1.6747 -0.1941 C 0 0 0 0 0 0 0.1131 0.8932 -0.3035 C 0 0 0 0 0 0 -1.1494 1.5121 -0.3463 C 0 0 0 0 0 0 -1.2454 2.9146 -0.2841 C 0 0 0 0 0 0 4.1437 1.0752 -3.7802 H 0 0 0 0 0 0 4.3543 2.8218 -3.9047 H 0 0 0 0 0 0 5.6286 1.8185 -3.1862 H 0 0 0 0 0 0 4.2241 4.1352 -1.8536 H 0 0 0 0 0 0 5.5007 3.1673 -1.1977 H 0 0 0 0 0 0 6.5276 1.4957 3.1024 H 0 0 0 0 0 0 3.1086 5.9203 0.1177 H 0 0 0 0 0 0 0.8717 6.9788 0.0191 H 0 0 0 0 0 0 -1.1646 5.5771 -0.1606 H 0 0 0 0 0 0 2.2356 1.1739 -0.1742 H 0 0 0 0 0 0 0.1901 -0.1830 -0.3585 H 0 0 0 0 0 0 -2.0436 0.9118 -0.4312 H 0 0 0 0 0 0 -2.2184 3.3823 -0.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01537660 > -9.31859 > 0.000108511 > 1 > ZINC01537660-765 $$$$ ZINC01539073 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.4045 -5.4516 -0.0812 C 0 0 0 0 0 0 4.2484 -4.4452 -0.0640 C 0 0 0 0 0 0 4.7361 -2.9917 -0.0606 C 0 0 0 0 0 0 3.6154 -2.1280 -0.0446 O 0 0 0 0 0 0 3.8029 -0.7917 -0.0391 C 0 0 0 0 0 0 4.9195 -0.2651 -0.0476 O 0 0 0 0 0 0 2.5239 -0.0151 -0.0219 C 0 0 0 0 0 0 2.5742 1.3971 -0.0149 C 0 0 0 0 0 0 1.3588 2.1109 0.0014 C 0 0 0 0 0 0 0.9290 3.4856 0.0130 C 0 0 0 0 0 0 1.5772 4.7422 0.0131 C 0 0 0 0 0 0 0.8354 5.9397 0.0270 C 0 0 0 0 0 0 -0.5716 5.9001 0.0412 C 0 0 0 0 0 0 -1.2403 4.6619 0.0414 C 0 0 0 0 0 0 -0.4988 3.4643 0.0275 C 0 0 0 0 0 0 -0.9291 2.1393 0.0249 N 0 0 0 0 0 0 -1.8805 1.8079 0.0329 H 0 0 0 0 0 0 0.1846 1.3167 0.0092 C 0 0 0 0 0 0 0.1568 -0.0486 0.0022 N 0 0 0 0 0 0 1.3373 -0.6839 -0.0133 N 0 0 0 0 0 0 6.0253 -5.3242 -0.9686 H 0 0 0 0 0 0 6.0428 -5.3342 0.7951 H 0 0 0 0 0 0 5.0286 -6.4751 -0.0832 H 0 0 0 0 0 0 3.6264 -4.6217 0.8145 H 0 0 0 0 0 0 3.6090 -4.6118 -0.9319 H 0 0 0 0 0 0 5.3422 -2.7936 -0.9461 H 0 0 0 0 0 0 5.3598 -2.8036 0.8147 H 0 0 0 0 0 0 3.5180 1.9212 -0.0218 H 0 0 0 0 0 0 2.6565 4.7824 0.0022 H 0 0 0 0 0 0 1.3483 6.8907 0.0268 H 0 0 0 0 0 0 -1.1379 6.8202 0.0518 H 0 0 0 0 0 0 -2.3202 4.6360 0.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC01539073 > 29.1182 > 0.000117689 > 1 > ZINC01539073-766 $$$$ ZINC01540231 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5210 2.2078 8.3753 C 0 0 0 0 0 0 -1.9014 2.1135 8.6117 C 0 0 0 0 0 0 -2.7627 1.7344 7.5675 C 0 0 0 0 0 0 -2.2621 1.4537 6.2771 C 0 0 0 0 0 0 -0.8594 1.5296 6.0283 C 0 0 0 0 0 0 -0.0132 1.9153 7.0964 C 0 0 0 0 0 0 -0.2420 1.2097 4.7192 C 0 0 0 0 0 0 -0.8156 1.5694 3.4894 C 0 0 0 0 0 0 -0.1285 1.1829 2.3307 C 0 0 0 0 0 0 1.0316 0.5083 2.3936 N 0 0 0 0 0 0 1.4967 0.2388 3.6027 C 0 0 0 0 0 0 0.9353 0.5541 4.7580 N 0 0 0 0 0 0 -0.6518 1.4801 1.0907 O 0 0 0 0 0 0 0.1369 1.1888 -0.0570 C 0 0 0 0 0 0 -0.6402 1.6302 -1.3013 C 0 0 0 0 0 0 -0.4997 3.0245 -1.4950 O 0 0 0 0 0 0 -2.1156 2.3481 3.4297 C 0 0 0 0 0 0 -3.2996 1.5322 3.9602 C 0 0 0 0 0 0 -3.1773 1.0971 5.3485 N 0 0 0 0 0 0 0.1500 2.4959 9.1719 H 0 0 0 0 0 0 -2.3003 2.3309 9.5918 H 0 0 0 0 0 0 -3.8219 1.6721 7.7693 H 0 0 0 0 0 0 1.0518 1.9774 6.9262 H 0 0 0 0 0 0 2.4343 -0.2945 3.6512 H 0 0 0 0 0 0 0.3056 0.1118 -0.1079 H 0 0 0 0 0 0 1.1125 1.6765 -0.0110 H 0 0 0 0 0 0 -0.2401 1.1247 -2.1811 H 0 0 0 0 0 0 -1.6928 1.3552 -1.2211 H 0 0 0 0 0 0 -1.0287 3.2884 -2.2324 H 0 0 0 0 0 0 -2.0024 3.2688 4.0038 H 0 0 0 0 0 0 -2.3252 2.6652 2.4077 H 0 0 0 0 0 0 -4.2122 2.1229 3.8671 H 0 0 0 0 0 0 -3.4425 0.6492 3.3352 H 0 0 0 0 0 0 -4.0533 0.7784 5.7367 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01540231 > -74.8251 > 9.90243e-05 > 1 > ZINC01540231-767 $$$$ ZINC01556873 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1061 4.3842 -0.4033 C 0 0 0 0 0 0 1.3115 3.6581 -0.4073 C 0 0 0 0 0 0 1.2936 2.2600 -0.2308 C 0 0 0 0 0 0 0.0719 1.5662 -0.0476 C 0 0 0 0 0 0 -1.1324 2.3129 -0.0463 C 0 0 0 0 0 0 -1.1163 3.7110 -0.2227 C 0 0 0 0 0 0 0.0536 0.0936 0.1384 C 0 0 0 0 0 0 1.2241 -0.5477 0.1233 N 0 0 0 0 0 0 1.1993 -1.8664 0.2911 C 0 0 0 0 0 0 0.0173 -2.5785 0.4763 C 0 0 0 0 0 0 -1.1610 -1.8194 0.4766 C 0 0 0 0 0 0 -1.1308 -0.4913 0.3087 N 0 0 0 0 0 0 -2.3758 -2.3932 0.6462 N 0 0 0 0 0 0 -2.6375 -3.8220 0.7674 C 0 0 0 0 0 0 -4.1541 -3.9955 0.6692 C 0 0 0 0 0 0 -4.6930 -2.6666 1.1829 C 0 0 0 0 0 0 -3.6353 -1.6611 0.7265 C 0 0 0 0 0 0 2.3845 -2.4760 0.2724 N 0 0 0 0 0 0 0.1192 5.4561 -0.5387 H 0 0 0 0 0 0 2.2519 4.1717 -0.5458 H 0 0 0 0 0 0 2.2279 1.7176 -0.2365 H 0 0 0 0 0 0 -2.0795 1.8115 0.0909 H 0 0 0 0 0 0 -2.0437 4.2653 -0.2192 H 0 0 0 0 0 0 0.0121 -3.6462 0.6146 H 0 0 0 0 0 0 -2.1246 -4.3908 -0.0094 H 0 0 0 0 0 0 -2.2713 -4.1639 1.7364 H 0 0 0 0 0 0 -4.5213 -4.8545 1.2315 H 0 0 0 0 0 0 -4.4416 -4.1282 -0.3748 H 0 0 0 0 0 0 -4.7368 -2.6832 2.2728 H 0 0 0 0 0 0 -5.6900 -2.4324 0.8088 H 0 0 0 0 0 0 -3.5623 -0.8158 1.4128 H 0 0 0 0 0 0 -3.8717 -1.2665 -0.2627 H 0 0 0 0 0 0 3.2189 -1.9256 0.1423 H 0 0 0 0 0 0 2.4893 -3.4690 0.3984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01556873 > -109.089 > 8.97509e-05 > 1 > ZINC01556873-768 $$$$ ZINC01557601 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.7191 4.8934 -1.1379 C 0 0 0 0 0 0 2.4665 3.5326 -0.8369 O 0 0 0 0 0 0 1.4584 3.2189 -0.0116 C 0 0 0 0 0 0 0.6729 4.0404 0.4640 O 0 0 0 0 0 0 1.2584 1.7789 0.1467 C 0 0 0 0 0 0 2.1457 0.6933 0.2178 C 0 0 0 0 0 0 3.5583 0.5329 0.3064 C 0 0 0 0 0 0 4.4363 1.6348 0.4794 C 0 0 0 0 0 0 5.8274 1.4538 0.5388 C 0 0 0 0 0 0 6.3667 0.1639 0.4422 C 0 0 0 0 0 0 5.5137 -0.9458 0.3162 C 0 0 0 0 0 0 4.1026 -0.7947 0.2648 C 0 0 0 0 0 0 3.2332 -1.9304 0.1936 C 0 0 0 0 0 0 3.7162 -3.2664 0.1522 C 0 0 0 0 0 0 2.8341 -4.3631 0.1068 C 0 0 0 0 0 0 1.4453 -4.1558 0.1036 C 0 0 0 0 0 0 0.9393 -2.8458 0.1414 C 0 0 0 0 0 0 1.8201 -1.7365 0.1830 C 0 0 0 0 0 0 1.3136 -0.4189 0.2027 C 0 0 0 0 0 0 -0.0055 -0.1168 0.1979 N 0 0 0 0 0 0 -0.0185 1.2555 0.1858 N 0 0 0 0 0 0 -0.8685 1.8041 0.1679 H 0 0 0 0 0 0 2.9426 5.4574 -0.2314 H 0 0 0 0 0 0 3.5747 4.9724 -1.8084 H 0 0 0 0 0 0 1.8581 5.3494 -1.6285 H 0 0 0 0 0 0 4.0732 2.6374 0.6078 H 0 0 0 0 0 0 6.4800 2.3052 0.6675 H 0 0 0 0 0 0 7.4366 0.0205 0.4868 H 0 0 0 0 0 0 5.9913 -1.9093 0.2744 H 0 0 0 0 0 0 4.7669 -3.4997 0.1562 H 0 0 0 0 0 0 3.2269 -5.3691 0.0769 H 0 0 0 0 0 0 0.7681 -4.9969 0.0702 H 0 0 0 0 0 0 -0.1297 -2.6879 0.1343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC01557601 > 47.5458 > 0.000137086 > 1 > ZINC01557601-769 $$$$ ZINC01557605 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.2165 3.6936 1.3217 C 0 0 0 0 0 0 1.4440 3.1676 0.1180 C 0 0 0 0 0 0 0.8672 3.9654 -0.6183 O 0 0 0 0 0 0 1.2407 1.7283 -0.0114 C 0 0 0 0 0 0 2.1319 0.6485 0.0348 C 0 0 0 0 0 0 3.5441 0.5022 0.1261 C 0 0 0 0 0 0 4.4216 1.6167 0.0791 C 0 0 0 0 0 0 5.8110 1.4500 0.1940 C 0 0 0 0 0 0 6.3482 0.1640 0.3449 C 0 0 0 0 0 0 5.4991 -0.9561 0.3556 C 0 0 0 0 0 0 4.0911 -0.8200 0.2319 C 0 0 0 0 0 0 3.2289 -1.9631 0.1957 C 0 0 0 0 0 0 3.7152 -3.2947 0.2940 C 0 0 0 0 0 0 2.8431 -4.3988 0.2347 C 0 0 0 0 0 0 1.4618 -4.2034 0.0738 C 0 0 0 0 0 0 0.9523 -2.8979 -0.0241 C 0 0 0 0 0 0 1.8223 -1.7814 0.0384 C 0 0 0 0 0 0 1.3110 -0.4682 -0.0445 C 0 0 0 0 0 0 -0.0006 -0.1711 -0.1975 N 0 0 0 0 0 0 -0.0211 1.2022 -0.2019 N 0 0 0 0 0 0 -0.8674 1.7456 -0.3164 H 0 0 0 0 0 0 2.6478 2.8744 1.8969 H 0 0 0 0 0 0 3.0157 4.3588 0.9969 H 0 0 0 0 0 0 1.5464 4.2541 1.9727 H 0 0 0 0 0 0 4.0624 2.6171 -0.0782 H 0 0 0 0 0 0 6.4659 2.3087 0.1572 H 0 0 0 0 0 0 7.4170 0.0319 0.4331 H 0 0 0 0 0 0 5.9780 -1.9153 0.4510 H 0 0 0 0 0 0 4.7611 -3.5186 0.4142 H 0 0 0 0 0 0 3.2381 -5.4016 0.3106 H 0 0 0 0 0 0 0.7928 -5.0505 0.0265 H 0 0 0 0 0 0 -0.1113 -2.7489 -0.1446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01557605 > 49.8184 > 6.23916e-05 > 1 > ZINC01557605-770 $$$$ ZINC01559037 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.5330 -0.7969 -0.0819 C 0 0 0 0 0 0 4.7736 -0.1331 -0.1229 C 0 0 0 0 0 0 4.8152 1.2748 -0.1044 C 0 0 0 0 0 0 6.0622 2.0437 -0.1441 C 0 0 0 0 0 0 6.0726 3.3769 -0.1253 C 0 0 0 0 0 0 4.8457 4.1721 -0.0639 C 0 0 0 0 0 0 4.8049 5.3982 -0.0447 O 0 0 0 0 0 0 3.7072 3.4509 -0.0279 N 0 0 0 0 0 0 2.8567 3.9850 0.0144 H 0 0 0 0 0 0 3.6177 2.0260 -0.0448 C 0 0 0 0 0 0 2.3682 1.3595 -0.0035 C 0 0 0 0 0 0 2.3341 -0.0559 -0.0225 C 0 0 0 0 0 0 1.0924 -0.7235 0.0185 C 0 0 0 0 0 0 -0.0842 -0.0356 0.0763 N 0 3 0 0 0 0 -0.0684 1.3282 0.0953 C 0 0 0 0 0 0 1.1407 2.0523 0.0564 C 0 0 0 0 0 0 -1.2004 -0.6668 0.1127 O 0 5 0 0 0 0 7.4641 3.9478 -0.1738 C 0 0 0 0 0 0 8.3732 2.6938 -0.2288 C 0 0 0 0 0 0 7.4463 1.4521 -0.2089 C 0 0 0 0 0 0 3.5085 -1.8774 -0.0965 H 0 0 0 0 0 0 5.6875 -0.7074 -0.1684 H 0 0 0 0 0 0 0.9673 -1.7957 0.0082 H 0 0 0 0 0 0 -1.0513 1.7743 0.1417 H 0 0 0 0 0 0 1.0970 3.1295 0.0737 H 0 0 0 0 0 0 7.5821 4.5787 -1.0557 H 0 0 0 0 0 0 7.6541 4.5532 0.7134 H 0 0 0 0 0 0 8.9855 2.7031 -1.1316 H 0 0 0 0 0 0 9.0568 2.6779 0.6211 H 0 0 0 0 0 0 7.6338 0.8231 0.6621 H 0 0 0 0 0 0 7.5616 0.8485 -1.1100 H 0 0 0 0 0 0 1 12 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 14 1 17 -1 M END > ZINC01559037 > 17.1294 > 0.000132131 > 1 > ZINC01559037-771 $$$$ ZINC01560929 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.6886 2.8459 0.9160 C 0 0 0 0 0 0 -4.4065 1.6335 0.7944 C 0 0 0 0 0 0 -3.7288 0.4161 0.5640 C 0 0 0 0 0 0 -2.3207 0.4373 0.4539 C 0 0 0 0 0 0 -1.6238 1.6350 0.5807 C 0 0 0 0 0 0 -2.2815 2.8558 0.8104 C 0 0 0 0 0 0 -0.1457 1.4219 0.4391 C 0 0 0 0 0 0 -0.0299 -0.1106 0.2790 C 0 0 0 0 0 0 -1.4099 -0.6294 0.2378 N 0 0 0 0 0 0 -1.7290 -1.9110 -0.0797 C 0 0 0 0 0 0 -2.8721 -2.3031 -0.3230 O 0 0 0 0 0 0 -0.5937 -2.9011 -0.1589 C 0 0 0 0 0 0 0.0947 -3.2291 1.0372 C 0 0 0 0 0 0 1.1539 -4.1442 0.9735 C 0 0 0 0 0 0 1.5297 -4.7322 -0.2128 C 0 0 0 0 0 0 0.8652 -4.4481 -1.4148 C 0 0 0 0 0 0 -0.2140 -3.5311 -1.3882 C 0 0 0 0 0 0 -0.8427 -3.2790 -2.5501 N 0 0 0 0 0 0 2.5757 -5.5696 0.0056 O 0 0 0 0 0 0 2.8453 -5.4957 1.3821 C 0 0 0 0 0 0 1.9495 -4.5914 1.9770 O 0 0 0 0 0 0 -4.2208 3.7695 1.0921 H 0 0 0 0 0 0 -5.4834 1.6367 0.8792 H 0 0 0 0 0 0 -4.2954 -0.4995 0.4796 H 0 0 0 0 0 0 -1.7268 3.7781 0.9041 H 0 0 0 0 0 0 0.2258 1.9496 -0.4400 H 0 0 0 0 0 0 0.3853 1.7841 1.3201 H 0 0 0 0 0 0 0.5063 -0.5317 1.1293 H 0 0 0 0 0 0 0.5156 -0.3680 -0.6306 H 0 0 0 0 0 0 -0.1853 -2.7881 1.9825 H 0 0 0 0 0 0 1.1814 -4.9290 -2.3284 H 0 0 0 0 0 0 -1.8012 -2.9523 -2.4921 H 0 0 0 0 0 0 -0.6849 -3.9098 -3.3231 H 0 0 0 0 0 0 2.7224 -6.4817 1.8320 H 0 0 0 0 0 0 3.8693 -5.1538 1.5373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01560929 > 74.2477 > 9.43934e-05 > 1 > ZINC01560929-772 $$$$ ZINC01572449 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.6559 3.6451 0.9354 C 0 0 0 0 0 0 -3.2936 2.2589 1.0676 C 0 0 0 0 0 0 -2.3242 1.2660 0.7745 O 0 0 0 0 0 0 -2.6752 -0.0233 0.8303 C 0 0 0 0 0 0 -3.7983 -0.4246 1.1269 O 0 0 0 0 0 0 -1.5594 -0.7763 0.5071 N 0 0 0 0 0 0 -1.4254 -2.1878 0.4421 C 0 0 0 0 0 0 -0.1041 -2.6997 0.3274 C 0 0 0 0 0 0 0.1436 -4.0890 0.2466 C 0 0 0 0 0 0 -0.9694 -4.9410 0.2787 C 0 0 0 0 0 0 -2.2743 -4.4566 0.3830 C 0 0 0 0 0 0 -2.5334 -3.0787 0.4648 C 0 0 0 0 0 0 -3.2077 -5.6074 0.3828 C 0 0 0 0 0 0 -4.4355 -5.6072 0.4542 O 0 0 0 0 0 0 -2.3301 -6.7696 0.2727 C 0 0 0 0 0 0 -1.0420 -6.3310 0.2154 N 0 0 0 0 0 0 -0.1694 -7.3923 0.1102 C 0 0 0 0 0 0 -0.9545 -8.5228 0.1028 C 0 0 0 0 0 0 -2.3321 -8.1327 0.2060 C 0 0 0 0 0 0 -1.8205 3.7599 1.6263 H 0 0 0 0 0 0 -2.2832 3.8103 -0.0757 H 0 0 0 0 0 0 -3.3821 4.4274 1.1560 H 0 0 0 0 0 0 -4.1374 2.1656 0.3822 H 0 0 0 0 0 0 -3.6760 2.1151 2.0794 H 0 0 0 0 0 0 -0.7372 -0.2207 0.3368 H 0 0 0 0 0 0 0.7377 -2.0231 0.3046 H 0 0 0 0 0 0 1.1468 -4.4796 0.1626 H 0 0 0 0 0 0 -3.5582 -2.7454 0.5359 H 0 0 0 0 0 0 0.9004 -7.2509 0.0519 H 0 0 0 0 0 0 -0.5780 -9.5335 0.0305 H 0 0 0 0 0 0 -3.2082 -8.7649 0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01572449 > 21.6741 > 0.000104271 > 1 > ZINC01572449-773 $$$$ ZINC01582492 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.7559 2.4665 7.3396 C 0 0 0 0 0 0 -3.7001 3.5126 7.3656 C 0 0 0 0 0 0 -4.0479 4.1802 6.1747 C 0 0 0 0 0 0 -3.4453 3.7945 4.9605 C 0 0 0 0 0 0 -2.5028 2.7516 4.9282 C 0 0 0 0 0 0 -2.1563 2.0849 6.1225 C 0 0 0 0 0 0 -1.9224 2.4191 3.6210 C 0 0 0 0 0 0 -2.2560 3.0756 2.4824 C 0 0 0 0 0 0 -1.6034 2.6681 1.2280 C 0 0 0 0 0 0 -0.7613 1.6012 1.2513 C 0 0 0 0 0 0 -0.4396 0.8911 2.5225 C 0 0 0 0 0 0 0.3274 -0.0694 2.5790 O 0 0 0 0 0 0 -1.0301 1.3744 3.6478 O 0 0 0 0 0 0 -0.0577 1.0407 0.0142 C 0 0 0 0 0 0 -0.6642 1.5382 -1.3014 C 0 0 0 0 0 0 -0.8770 3.0463 -1.2313 C 0 0 0 0 0 0 -1.8444 3.4110 -0.0954 C 0 0 0 0 0 0 -3.2774 4.1521 2.5347 C 0 0 0 0 0 0 -3.7180 4.7818 1.5780 O 0 0 0 0 0 0 -3.7770 4.4425 3.7507 N 0 0 0 0 0 0 -4.4674 5.1757 3.7769 H 0 0 0 0 0 0 -2.4902 1.9554 8.2542 H 0 0 0 0 0 0 -4.1579 3.8024 8.3006 H 0 0 0 0 0 0 -4.7731 4.9805 6.2035 H 0 0 0 0 0 0 -1.4327 1.2823 6.1122 H 0 0 0 0 0 0 -0.0890 -0.0501 0.0255 H 0 0 0 0 0 0 0.9949 1.3217 0.0704 H 0 0 0 0 0 0 -0.0120 1.2810 -2.1370 H 0 0 0 0 0 0 -1.6177 1.0406 -1.4851 H 0 0 0 0 0 0 0.0822 3.5411 -1.0706 H 0 0 0 0 0 0 -1.2606 3.4218 -2.1809 H 0 0 0 0 0 0 -1.7744 4.4873 0.0643 H 0 0 0 0 0 0 -2.8667 3.2029 -0.4147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01582492 > 26.5341 > 0.000111584 > 1 > ZINC01582492-774 $$$$ ZINC01582492 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.7217 2.4961 7.3262 C 0 0 0 0 0 0 -3.6712 3.5329 7.3441 C 0 0 0 0 0 0 -4.0244 4.1758 6.1428 C 0 0 0 0 0 0 -3.4434 3.8027 4.9150 C 0 0 0 0 0 0 -2.4852 2.7603 4.9045 C 0 0 0 0 0 0 -2.1294 2.1089 6.1094 C 0 0 0 0 0 0 -1.9019 2.3915 3.6708 C 0 0 0 0 0 0 -2.2716 3.0745 2.4874 C 0 0 0 0 0 0 -1.5985 2.6372 1.2316 C 0 0 0 0 0 0 -0.7557 1.5739 1.2583 C 0 0 0 0 0 0 -0.4317 0.8600 2.5257 C 0 0 0 0 0 0 0.3240 -0.1103 2.5730 O 0 0 0 0 0 0 -0.9965 1.3533 3.6542 O 0 0 0 0 0 0 -0.0483 1.0283 0.0178 C 0 0 0 0 0 0 -0.6412 1.5545 -1.2945 C 0 0 0 0 0 0 -0.8541 3.0628 -1.1999 C 0 0 0 0 0 0 -1.8382 3.4094 -0.0726 C 0 0 0 0 0 0 -3.2641 4.0848 2.6160 C 0 0 0 0 0 0 -3.7455 4.7592 1.5394 O 0 0 0 0 0 0 -3.8145 4.4326 3.7886 N 0 0 0 0 0 0 -3.3490 4.4513 0.7416 H 0 0 0 0 0 0 -2.4473 1.9975 8.2468 H 0 0 0 0 0 0 -4.1295 3.8342 8.2757 H 0 0 0 0 0 0 -4.7553 4.9702 6.1480 H 0 0 0 0 0 0 -1.4005 1.3110 6.1116 H 0 0 0 0 0 0 -0.0885 -0.0624 0.0119 H 0 0 0 0 0 0 1.0061 1.2993 0.0863 H 0 0 0 0 0 0 0.0201 1.3121 -2.1274 H 0 0 0 0 0 0 -1.5923 1.0602 -1.4987 H 0 0 0 0 0 0 0.1050 3.5502 -1.0158 H 0 0 0 0 0 0 -1.2193 3.4555 -2.1498 H 0 0 0 0 0 0 -1.7215 4.4786 0.1090 H 0 0 0 0 0 0 -2.8580 3.2224 -0.4126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 M END > ZINC01582492 > -8.32332 > 0.000114376 > 1 > ZINC01582492-775 $$$$ ZINC01587242 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2309 2.0251 -0.1618 C 0 0 0 0 0 0 0.2665 1.1486 0.3728 C 0 0 0 0 0 0 -1.0788 1.5571 0.5197 C 0 0 0 0 0 0 -1.4352 2.8665 0.1171 C 0 0 0 0 0 0 -0.4729 3.7448 -0.4193 C 0 0 0 0 0 0 0.8634 3.3241 -0.5591 C 0 0 0 0 0 0 -0.8434 5.0010 -0.8036 O 0 0 0 0 0 0 -1.9978 0.7049 1.0355 N 0 0 0 0 0 0 -3.1907 1.1362 1.7644 C 0 0 0 0 0 0 -4.4712 0.8515 0.9586 C 0 0 0 0 0 0 -4.5589 -0.5555 0.5550 N 0 0 0 0 0 0 -3.3482 -1.0516 -0.1081 C 0 0 0 0 0 0 -2.0602 -0.7128 0.6747 C 0 0 0 0 0 0 -5.6899 -1.2922 0.6712 C 0 0 0 0 0 0 -6.0605 -2.2048 -0.3433 C 0 0 0 0 0 0 -7.2363 -2.9713 -0.2256 C 0 0 0 0 0 0 -8.0551 -2.8376 0.9107 C 0 0 0 0 0 0 -7.6972 -1.9375 1.9301 C 0 0 0 0 0 0 -6.5211 -1.1681 1.8097 C 0 0 0 0 0 0 -8.4956 -1.8224 3.0313 O 0 0 0 0 0 0 2.2555 1.6993 -0.2620 H 0 0 0 0 0 0 0.5760 0.1636 0.6883 H 0 0 0 0 0 0 -2.4554 3.2086 0.1965 H 0 0 0 0 0 0 1.6132 3.9859 -0.9671 H 0 0 0 0 0 0 -0.1357 5.5174 -1.1564 H 0 0 0 0 0 0 -3.2303 0.5921 2.7090 H 0 0 0 0 0 0 -3.1352 2.1908 2.0352 H 0 0 0 0 0 0 -4.4703 1.4623 0.0547 H 0 0 0 0 0 0 -5.3448 1.1686 1.5271 H 0 0 0 0 0 0 -3.2967 -0.6110 -1.1047 H 0 0 0 0 0 0 -3.3966 -2.1325 -0.2448 H 0 0 0 0 0 0 -1.1990 -1.0151 0.0793 H 0 0 0 0 0 0 -2.0236 -1.3035 1.5910 H 0 0 0 0 0 0 -5.4565 -2.3132 -1.2316 H 0 0 0 0 0 0 -7.5121 -3.6602 -1.0099 H 0 0 0 0 0 0 -8.9568 -3.4261 1.0017 H 0 0 0 0 0 0 -6.2436 -0.4953 2.6057 H 0 0 0 0 0 0 -8.1743 -1.2080 3.6726 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 8 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 6 24 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 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 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 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 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01587242 > 37.6076 > 0.000129486 > 1 > ZINC01587242-776 $$$$ ZINC01587973 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.5884 0.7532 8.6621 C 0 0 0 0 0 0 -1.8395 2.1386 8.6300 C 0 0 0 0 0 0 -2.1276 2.7763 7.4070 C 0 0 0 0 0 0 -2.1615 2.0215 6.2092 C 0 0 0 0 0 0 -1.9150 0.6288 6.2446 C 0 0 0 0 0 0 -1.6284 0.0001 7.4726 C 0 0 0 0 0 0 -2.4543 2.7117 4.9208 C 0 0 0 0 0 0 -1.9315 2.2882 3.6151 C 0 0 0 0 0 0 -2.2879 2.9683 2.4865 C 0 0 0 0 0 0 -1.7303 2.5341 1.1946 C 0 0 0 0 0 0 -0.9503 1.4227 1.1626 C 0 0 0 0 0 0 -0.5960 0.6911 2.4086 C 0 0 0 0 0 0 0.1082 -0.3172 2.4212 O 0 0 0 0 0 0 -1.0814 1.2086 3.5664 O 0 0 0 0 0 0 -0.3516 0.8319 -0.1149 C 0 0 0 0 0 0 -1.0030 1.3722 -1.3914 C 0 0 0 0 0 0 -1.1249 2.8891 -1.3021 C 0 0 0 0 0 0 -2.0032 3.2990 -0.1105 C 0 0 0 0 0 0 -3.2292 4.1083 2.5827 C 0 0 0 0 0 0 -3.7058 4.7616 1.6610 O 0 0 0 0 0 0 -3.5877 4.4106 3.8447 N 0 0 0 0 0 0 -4.2224 5.1841 3.9737 H 0 0 0 0 0 0 -3.2348 3.7416 4.9880 N 0 0 0 0 0 0 -1.3676 0.2661 9.6015 H 0 0 0 0 0 0 -1.8091 2.7135 9.5445 H 0 0 0 0 0 0 -2.3098 3.8417 7.4008 H 0 0 0 0 0 0 -1.9650 0.0191 5.3555 H 0 0 0 0 0 0 -1.4426 -1.0642 7.5016 H 0 0 0 0 0 0 -0.4442 -0.2555 -0.1059 H 0 0 0 0 0 0 0.7166 1.0527 -0.1182 H 0 0 0 0 0 0 -0.4154 1.0848 -2.2643 H 0 0 0 0 0 0 -1.9925 0.9310 -1.5218 H 0 0 0 0 0 0 -0.1314 3.3273 -1.1945 H 0 0 0 0 0 0 -1.5403 3.2935 -2.2261 H 0 0 0 0 0 0 -1.8621 4.3683 0.0487 H 0 0 0 0 0 0 -3.0522 3.1515 -0.3716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 23 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC01587973 > 59.5312 > 7.00801e-05 > 1 > ZINC01587973-777 $$$$ ZINC01587973 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.5442 0.7701 8.6526 C 0 0 0 0 0 0 -1.5453 2.1720 8.5357 C 0 0 0 0 0 0 -1.8625 2.7751 7.3028 C 0 0 0 0 0 0 -2.1812 1.9938 6.1675 C 0 0 0 0 0 0 -2.1824 0.5857 6.3063 C 0 0 0 0 0 0 -1.8647 -0.0235 7.5361 C 0 0 0 0 0 0 -2.5069 2.6439 4.8787 C 0 0 0 0 0 0 -1.9560 2.2520 3.6347 C 0 0 0 0 0 0 -2.3449 2.9538 2.4693 C 0 0 0 0 0 0 -1.7299 2.5105 1.1888 C 0 0 0 0 0 0 -0.9079 1.4306 1.1815 C 0 0 0 0 0 0 -0.5523 0.7045 2.4354 C 0 0 0 0 0 0 0.1818 -0.2813 2.4513 O 0 0 0 0 0 0 -1.0677 1.2017 3.5855 O 0 0 0 0 0 0 -0.2623 0.8748 -0.0878 C 0 0 0 0 0 0 -0.9049 1.4103 -1.3731 C 0 0 0 0 0 0 -1.0890 2.9225 -1.2735 C 0 0 0 0 0 0 -2.0127 3.2898 -0.1018 C 0 0 0 0 0 0 -3.3020 3.9930 2.6506 C 0 0 0 0 0 0 -3.8108 4.7061 1.6105 O 0 0 0 0 0 0 -3.7803 4.3205 3.8684 N 0 0 0 0 0 0 -3.4797 4.4039 0.7822 H 0 0 0 0 0 0 -3.3864 3.6671 4.9623 N 0 0 0 0 0 0 -1.3019 0.3050 9.5975 H 0 0 0 0 0 0 -1.3054 2.7867 9.3913 H 0 0 0 0 0 0 -1.8648 3.8534 7.2249 H 0 0 0 0 0 0 -2.4331 -0.0396 5.4619 H 0 0 0 0 0 0 -1.8690 -1.1006 7.6226 H 0 0 0 0 0 0 -0.3182 -0.2153 -0.0921 H 0 0 0 0 0 0 0.7982 1.1302 -0.0652 H 0 0 0 0 0 0 -0.2854 1.1560 -2.2343 H 0 0 0 0 0 0 -1.8717 0.9308 -1.5346 H 0 0 0 0 0 0 -0.1141 3.3941 -1.1375 H 0 0 0 0 0 0 -1.4919 3.3185 -2.2069 H 0 0 0 0 0 0 -1.8665 4.3560 0.0759 H 0 0 0 0 0 0 -3.0516 3.1257 -0.3925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 M END > ZINC01587973 > 38.028 > 0.000106662 > 1 > ZINC01587973-778 $$$$ ZINC01603777 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.1319 -3.1817 0.1600 C 0 0 0 0 0 0 7.2575 -2.6880 -0.9698 C 0 0 0 0 0 0 7.6876 -2.9342 -2.2027 N 0 0 0 0 0 0 6.9156 -2.5048 -3.2100 C 0 0 0 0 0 0 5.7286 -1.8395 -2.9605 C 0 0 0 0 0 0 5.1365 -1.5115 -4.1689 C 0 0 0 0 0 0 6.0153 -2.0063 -5.1157 N 0 0 0 0 0 0 5.9050 -1.9476 -6.1196 H 0 0 0 0 0 0 7.1097 -2.6175 -4.5432 N 0 0 0 0 0 0 5.3550 -1.6267 -1.6304 C 0 0 0 0 0 0 6.1335 -2.0597 -0.6265 N 0 0 0 0 0 0 4.2159 -0.9887 -1.3152 N 0 0 0 0 0 0 3.7281 -0.7128 0.0212 C 0 0 0 0 0 0 2.4081 0.0255 -0.0126 C 0 0 0 0 0 0 1.1965 -0.6946 -0.0417 C 0 0 0 0 0 0 -0.0322 -0.0074 -0.0929 C 0 0 0 0 0 0 -0.0511 1.4009 -0.1204 C 0 0 0 0 0 0 1.1589 2.1219 -0.0990 C 0 0 0 0 0 0 2.3876 1.4347 -0.0478 C 0 0 0 0 0 0 7.9239 -4.2325 0.3581 H 0 0 0 0 0 0 9.1858 -3.0807 -0.0993 H 0 0 0 0 0 0 7.9490 -2.6140 1.0723 H 0 0 0 0 0 0 4.2263 -1.0028 -4.4499 H 0 0 0 0 0 0 3.6322 -0.6643 -2.0669 H 0 0 0 0 0 0 4.4693 -0.1234 0.5633 H 0 0 0 0 0 0 3.6148 -1.6511 0.5667 H 0 0 0 0 0 0 1.2089 -1.7751 -0.0246 H 0 0 0 0 0 0 -0.9601 -0.5607 -0.1109 H 0 0 0 0 0 0 -0.9935 1.9280 -0.1582 H 0 0 0 0 0 0 1.1447 3.2020 -0.1216 H 0 0 0 0 0 0 3.3149 1.9896 -0.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01603777 > -94.447 > 9.41437e-05 > 1 > ZINC01603777-779 $$$$ ZINC01603777 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.0860 -3.1539 0.1966 C 0 0 0 0 0 0 7.2600 -2.6886 -0.9817 C 0 0 0 0 0 0 7.7538 -2.9708 -2.1846 N 0 0 0 0 0 0 6.9341 -2.5162 -3.1609 C 0 0 0 0 0 0 5.7123 -1.8330 -2.9999 C 0 0 0 0 0 0 5.2446 -1.5763 -4.3318 C 0 0 0 0 0 0 6.0765 -2.0445 -5.2351 N 0 0 0 0 0 0 7.8746 -3.0487 -4.9893 H 0 0 0 0 0 0 7.0922 -2.6097 -4.5279 N 0 0 0 0 0 0 5.3285 -1.6141 -1.6667 C 0 0 0 0 0 0 6.1276 -2.0570 -0.6786 N 0 0 0 0 0 0 4.1944 -0.9800 -1.3307 N 0 0 0 0 0 0 3.7238 -0.7131 0.0142 C 0 0 0 0 0 0 2.4026 0.0238 0.0047 C 0 0 0 0 0 0 1.1915 -0.6975 -0.0162 C 0 0 0 0 0 0 -0.0386 -0.0115 -0.0441 C 0 0 0 0 0 0 -0.0596 1.3969 -0.0563 C 0 0 0 0 0 0 1.1496 2.1193 -0.0433 C 0 0 0 0 0 0 2.3798 1.4333 -0.0154 C 0 0 0 0 0 0 7.7214 -4.1187 0.5475 H 0 0 0 0 0 0 9.1359 -3.2604 -0.0769 H 0 0 0 0 0 0 8.0212 -2.4409 1.0187 H 0 0 0 0 0 0 4.3414 -1.0728 -4.6456 H 0 0 0 0 0 0 3.5977 -0.6492 -2.0711 H 0 0 0 0 0 0 4.4714 -0.1262 0.5501 H 0 0 0 0 0 0 3.6186 -1.6549 0.5551 H 0 0 0 0 0 0 1.2058 -1.7781 -0.0119 H 0 0 0 0 0 0 -0.9658 -0.5660 -0.0569 H 0 0 0 0 0 0 -1.0031 1.9230 -0.0772 H 0 0 0 0 0 0 1.1339 3.1995 -0.0555 H 0 0 0 0 0 0 3.3065 1.9891 -0.0105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01603777 > -104.167 > 0.000139339 > 1 > ZINC01603777-780 $$$$ ZINC01618091 3D Structure written by MMmdl. 38 42 0 0 1 0 999 V2000 0.8848 6.4178 1.9767 C 0 0 0 0 0 0 -0.4888 6.3971 2.2674 C 0 0 0 0 0 0 -1.3173 5.4386 1.6578 C 0 0 0 0 0 0 -0.7879 4.4876 0.7554 C 0 0 0 0 0 0 0.6013 4.5088 0.4573 C 0 0 0 0 0 0 1.4223 5.4801 1.0767 C 0 0 0 0 0 0 1.2583 3.5302 -0.5107 C 0 0 1 0 0 0 2.3184 3.7857 -0.5334 H 0 0 0 0 0 0 1.1725 2.0744 -0.0717 C 0 0 0 0 0 0 2.3797 1.3890 0.1991 C 0 0 0 0 0 0 2.3739 0.0341 0.5763 C 0 0 0 0 0 0 1.1549 -0.6551 0.6823 C 0 0 0 0 0 0 -0.0525 0.0154 0.4189 C 0 0 0 0 0 0 -0.0608 1.3798 0.0493 C 0 0 0 0 0 0 -1.4158 2.0320 -0.2077 C 0 0 1 0 0 0 -2.1534 1.4117 0.3066 H 0 0 0 0 0 0 -1.7585 3.4902 0.1346 C 0 0 2 0 0 0 -2.6272 3.4558 0.7947 H 0 0 0 0 0 0 -2.2588 3.7023 -1.3041 C 0 0 1 0 0 0 -1.6349 4.4127 -1.8464 H 0 0 0 0 0 0 -1.8954 2.2743 -1.6486 C 0 0 2 0 0 0 -1.1020 2.2147 -2.3919 H 0 0 0 0 0 0 -3.1724 1.6280 -2.0626 C 0 0 0 0 0 0 -3.3589 0.4681 -2.4180 O 0 0 0 0 0 0 -4.1520 2.5507 -1.9655 O 0 0 0 0 0 0 -3.7372 3.8628 -1.5924 C 0 0 0 0 0 0 0.8507 3.7077 -1.8468 O 0 0 0 0 0 0 1.5255 7.1534 2.4411 H 0 0 0 0 0 0 -0.9076 7.1165 2.9562 H 0 0 0 0 0 0 -2.3722 5.4413 1.8914 H 0 0 0 0 0 0 2.4802 5.5161 0.8625 H 0 0 0 0 0 0 3.3284 1.8992 0.1180 H 0 0 0 0 0 0 3.3035 -0.4775 0.7804 H 0 0 0 0 0 0 1.1438 -1.6977 0.9662 H 0 0 0 0 0 0 -0.9806 -0.5326 0.5026 H 0 0 0 0 0 0 -3.9154 4.5569 -2.4140 H 0 0 0 0 0 0 -4.2944 4.2077 -0.7212 H 0 0 0 0 0 0 1.3536 3.1035 -2.3712 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 30 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 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 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01618091 > 7_S_27_9_5_8 > 15_S_14_21_17_16 > 17_R_4_19_15_18 > 19_S_26_21_17_20 > 21_R_23_19_15_22 > 23.5704 > 0.000153212 > 1 > 7_S_27_9_5_8 > 15_S_14_21_17_16 > 17_R_4_19_15_18 > 19_S_26_21_17_20 > 21_R_23_19_15_22 > 7_S_27_9_5_8 > 15_S_14_21_17_16 > 17_R_4_19_15_18 > 19_S_26_21_17_20 > 21_R_23_19_15_22 > ZINC01618091-781 $$$$ ZINC01619651 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1696 5.4435 5.8034 C 0 0 0 0 0 0 1.1622 5.0747 4.3341 C 0 0 0 0 0 0 2.3806 4.9272 3.6370 C 0 0 0 0 0 0 2.3748 4.5896 2.2688 C 0 0 0 0 0 0 1.1481 4.4059 1.6010 C 0 0 0 0 0 0 -0.0715 4.5505 2.2910 C 0 0 0 0 0 0 -0.0633 4.8881 3.6591 C 0 0 0 0 0 0 1.1400 3.9352 -0.1265 S 0 0 0 0 0 0 2.4047 4.3866 -0.7296 O 0 0 0 0 0 0 -0.1492 4.3457 -0.7065 O 0 0 0 0 0 0 1.1693 2.1460 -0.0540 C 0 0 0 0 0 0 -0.0422 1.4295 0.0050 C 0 0 0 0 0 0 -0.0179 0.0235 0.0936 C 0 0 0 0 0 0 1.2158 -0.6589 0.1261 C 0 0 0 0 0 0 2.4262 0.0625 0.0712 C 0 0 0 0 0 0 2.4040 1.4686 -0.0175 C 0 0 0 0 0 0 1.2379 -1.9937 0.2113 N 0 0 0 0 0 0 1.1538 6.5276 5.9191 H 0 0 0 0 0 0 0.2988 5.0312 6.3141 H 0 0 0 0 0 0 2.0617 5.0584 6.2983 H 0 0 0 0 0 0 3.3226 5.0748 4.1459 H 0 0 0 0 0 0 3.3026 4.4772 1.7263 H 0 0 0 0 0 0 -1.0049 4.4084 1.7653 H 0 0 0 0 0 0 -1.0002 5.0057 4.1851 H 0 0 0 0 0 0 -0.9821 1.9615 -0.0234 H 0 0 0 0 0 0 -0.9506 -0.5200 0.1361 H 0 0 0 0 0 0 3.3764 -0.4509 0.0964 H 0 0 0 0 0 0 3.3257 2.0303 -0.0630 H 0 0 0 0 0 0 0.3904 -2.5347 0.1138 H 0 0 0 0 0 0 2.1002 -2.5074 0.0981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC01619651 > 12.9233 > 0.000182978 > 1 > ZINC01619651-782 $$$$ ZINC01620377 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.8807 3.7547 -0.0842 C 0 0 0 0 0 0 1.7344 2.2290 -0.0738 C 0 0 0 0 0 0 -0.0113 1.7314 0.0218 S 0 0 0 0 0 0 0.0853 -0.0517 0.0286 C 0 0 0 0 0 0 -1.0852 -0.6833 0.1188 N 0 0 0 0 0 0 -1.0054 -2.0260 0.1220 C 0 0 0 0 0 0 0.2400 -2.6515 0.0328 C 0 0 0 0 0 0 0.0029 -4.0190 0.0631 C 0 0 0 0 0 0 -1.3675 -4.1597 0.1673 N 0 0 0 0 0 0 -1.8751 -5.0329 0.1936 H 0 0 0 0 0 0 -2.0028 -2.9385 0.2036 N 0 0 0 0 0 0 0.9429 -5.1372 -0.0013 C 0 0 0 0 0 0 2.1539 -5.0328 -0.7226 C 0 0 0 0 0 0 3.0494 -6.1179 -0.7898 C 0 0 0 0 0 0 2.7434 -7.3253 -0.1354 C 0 0 0 0 0 0 1.5410 -7.4441 0.5856 C 0 0 0 0 0 0 0.6473 -6.3570 0.6502 C 0 0 0 0 0 0 1.3953 -1.9502 -0.0533 N 0 0 0 0 0 0 1.3072 -0.6099 -0.0579 N 0 0 0 0 0 0 2.9299 4.0451 -0.1416 H 0 0 0 0 0 0 1.3660 4.1928 -0.9399 H 0 0 0 0 0 0 1.4614 4.1956 0.8206 H 0 0 0 0 0 0 2.2718 1.8084 0.7771 H 0 0 0 0 0 0 2.1769 1.8058 -0.9764 H 0 0 0 0 0 0 2.4048 -4.1159 -1.2366 H 0 0 0 0 0 0 3.9720 -6.0219 -1.3443 H 0 0 0 0 0 0 3.4312 -8.1576 -0.1851 H 0 0 0 0 0 0 1.3064 -8.3691 1.0928 H 0 0 0 0 0 0 -0.2641 -6.4654 1.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC01620377 > 25.5556 > 0.00015096 > 1 > ZINC01620377-783 $$$$ ZINC01620377 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.9010 3.7585 -0.1363 C 0 0 0 0 0 0 1.7305 2.2354 -0.1148 C 0 0 0 0 0 0 -0.0202 1.7667 0.0332 S 0 0 0 0 0 0 0.0414 -0.0169 0.0448 C 0 0 0 0 0 0 -1.1548 -0.6035 0.1700 N 0 0 0 0 0 0 -0.9863 -1.9526 0.1648 C 0 0 0 0 0 0 0.2382 -2.6377 0.0452 C 0 0 0 0 0 0 -0.0354 -4.0342 0.0871 C 0 0 0 0 0 0 -1.3432 -4.2380 0.2315 N 0 0 0 0 0 0 -2.9037 -2.8704 0.3769 H 0 0 0 0 0 0 -1.9052 -2.9864 0.2729 N 0 0 0 0 0 0 0.9245 -5.1491 0.0010 C 0 0 0 0 0 0 2.1913 -4.9924 -0.6086 C 0 0 0 0 0 0 3.0960 -6.0705 -0.6755 C 0 0 0 0 0 0 2.7447 -7.3211 -0.1345 C 0 0 0 0 0 0 1.4864 -7.4923 0.4713 C 0 0 0 0 0 0 0.5837 -6.4129 0.5370 C 0 0 0 0 0 0 1.3725 -1.9301 -0.0695 N 0 0 0 0 0 0 1.2574 -0.5876 -0.0719 N 0 0 0 0 0 0 2.9528 4.0313 -0.2251 H 0 0 0 0 0 0 1.3694 4.2016 -0.9789 H 0 0 0 0 0 0 1.5155 4.2101 0.7782 H 0 0 0 0 0 0 2.2859 1.8101 0.7222 H 0 0 0 0 0 0 2.1405 1.8019 -1.0279 H 0 0 0 0 0 0 2.4826 -4.0468 -1.0402 H 0 0 0 0 0 0 4.0602 -5.9368 -1.1444 H 0 0 0 0 0 0 3.4383 -8.1481 -0.1862 H 0 0 0 0 0 0 1.2115 -8.4514 0.8859 H 0 0 0 0 0 0 -0.3799 -6.5570 1.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC01620377 > 31.3193 > 0.000139142 > 1 > ZINC01620377-784 $$$$ ZINC01629273 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -0.2268 1.3649 0.3823 C 0 0 0 0 0 0 0.8153 2.3029 0.3461 C 0 0 0 0 0 0 2.1878 2.0794 0.1626 C 0 0 0 0 0 0 2.8629 0.8465 -0.0322 C 0 0 0 0 0 0 4.2876 0.6998 -0.2121 C 0 0 0 0 0 0 4.4425 -0.7060 -0.3773 C 0 0 0 0 0 0 3.3106 -1.3931 -0.2918 N 0 0 0 0 0 0 2.3340 -0.4982 -0.0964 C 0 0 0 0 0 0 0.9689 -0.8448 0.0331 C 0 0 0 0 0 0 -0.1555 -0.0295 0.2429 C 0 0 0 0 0 0 5.6433 -1.2535 -0.5718 N 0 0 0 0 0 0 6.6422 -0.8672 -1.3783 C 0 0 0 0 0 0 7.2786 -1.8615 -2.1510 C 0 0 0 0 0 0 8.3363 -1.5303 -3.0171 C 0 0 0 0 0 0 8.7712 -0.1973 -3.1126 C 0 0 0 0 0 0 8.1455 0.8000 -2.3422 C 0 0 0 0 0 0 7.0741 0.4831 -1.4786 C 0 0 0 0 0 0 6.5505 1.5623 -0.7175 N 0 0 0 0 0 0 5.3661 1.7454 -0.1156 C 0 0 0 0 0 0 5.1629 2.8067 0.4710 O 0 0 0 0 0 0 -1.2164 1.7706 0.5385 H 0 0 0 0 0 0 0.5236 3.3353 0.4776 H 0 0 0 0 0 0 2.7832 2.9789 0.1707 H 0 0 0 0 0 0 0.7556 -1.9012 -0.0394 H 0 0 0 0 0 0 -1.0989 -0.5521 0.3068 H 0 0 0 0 0 0 5.5593 -2.2560 -0.5057 H 0 0 0 0 0 0 6.9590 -2.8917 -2.0905 H 0 0 0 0 0 0 8.8140 -2.3004 -3.6056 H 0 0 0 0 0 0 9.5864 0.0602 -3.7738 H 0 0 0 0 0 0 8.4980 1.8178 -2.4246 H 0 0 0 0 0 0 7.1482 2.3667 -0.6359 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC01629273 > 22.982 > 7.4967e-05 > 1 > ZINC01629273-785 $$$$ ZINC01629428 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.9908 6.8801 -0.6732 C 0 0 0 0 0 0 8.3460 5.8140 0.0081 O 0 0 0 0 0 0 6.9750 5.7184 -0.0857 C 0 0 0 0 0 0 6.3612 4.6612 0.6150 C 0 0 0 0 0 0 4.9649 4.4837 0.5766 C 0 0 0 0 0 0 4.1600 5.3685 -0.1699 C 0 0 0 0 0 0 4.7641 6.4322 -0.8722 C 0 0 0 0 0 0 6.1615 6.6067 -0.8328 C 0 0 0 0 0 0 2.6995 5.1750 -0.2050 C 0 0 0 0 0 0 1.8963 6.2428 -0.0164 C 0 0 0 0 0 0 0.4482 6.3390 -0.0995 C 0 0 0 0 0 0 -0.1229 7.4239 -0.1584 O 0 0 0 0 0 0 -0.3178 5.2410 -0.0817 N 0 0 0 0 0 0 -0.0553 3.8546 0.0188 C 0 0 0 0 0 0 -1.1767 3.0517 0.3257 C 0 0 0 0 0 0 -1.0719 1.6504 0.3812 C 0 0 0 0 0 0 0.1612 1.0339 0.1136 C 0 0 0 0 0 0 1.2820 1.8237 -0.1991 C 0 0 0 0 0 0 1.1922 3.2323 -0.2386 C 0 0 0 0 0 0 2.3222 3.8889 -0.5382 N 0 0 0 0 0 0 8.8312 6.8189 -1.7505 H 0 0 0 0 0 0 8.6481 7.8502 -0.3106 H 0 0 0 0 0 0 10.0646 6.8230 -0.4958 H 0 0 0 0 0 0 6.9716 3.9823 1.1922 H 0 0 0 0 0 0 4.5131 3.6755 1.1329 H 0 0 0 0 0 0 4.1587 7.1128 -1.4530 H 0 0 0 0 0 0 6.5840 7.4305 -1.3867 H 0 0 0 0 0 0 2.3811 7.1821 0.2066 H 0 0 0 0 0 0 -1.2929 5.4854 -0.1023 H 0 0 0 0 0 0 -2.1374 3.5071 0.5171 H 0 0 0 0 0 0 -1.9387 1.0504 0.6193 H 0 0 0 0 0 0 0.2487 -0.0425 0.1472 H 0 0 0 0 0 0 2.2220 1.3309 -0.3997 H 0 0 0 0 0 0 3.0949 3.2952 -0.8013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC01629428 > 14.7281 > 0.000124892 > 1 > ZINC01629428-786 $$$$ ZINC01630877 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 5.5056 -1.2295 2.3577 C 0 0 0 0 0 0 6.3011 -0.0838 2.1089 C 0 0 0 0 0 0 5.7240 1.1031 1.6027 C 0 0 0 0 0 0 4.3408 1.1136 1.3582 C 0 0 0 0 0 0 3.5638 -0.0196 1.6015 C 0 0 0 0 0 0 4.1155 -1.2086 2.1069 C 0 0 0 0 0 0 2.1388 0.3029 1.2874 C 0 0 2 0 0 0 1.6733 0.6020 2.2296 H 0 0 0 0 0 0 1.2481 -0.6581 0.5094 C 0 0 0 0 0 0 -0.0978 0.0494 0.1559 C 0 0 0 0 0 0 -0.0675 1.5533 0.0595 N 0 3 0 0 0 0 -1.2490 2.1815 -0.1438 C 0 0 0 0 0 0 -1.3349 3.5929 -0.1754 C 0 0 0 0 0 0 -0.1624 4.3516 0.0207 C 0 0 0 0 0 0 1.0630 3.6880 0.2277 C 0 0 0 0 0 0 1.0841 2.2763 0.2357 C 0 0 0 0 0 0 2.3669 1.4951 0.3717 C 0 0 1 0 0 0 2.6116 1.1387 -0.6326 H 0 0 0 0 0 0 3.6048 2.1133 0.8360 N 0 0 0 0 0 0 -2.6644 4.2911 -0.4063 C 0 0 0 0 0 0 -3.7006 3.3873 -0.7247 O 0 0 0 0 0 0 5.9677 -2.1254 2.7490 H 0 0 0 0 0 0 7.3626 -0.1175 2.3092 H 0 0 0 0 0 0 6.3386 1.9713 1.4127 H 0 0 0 0 0 0 3.5046 -2.0767 2.3075 H 0 0 0 0 0 0 1.0690 -1.5702 1.0802 H 0 0 0 0 0 0 1.7546 -0.9680 -0.4065 H 0 0 0 0 0 0 -0.8304 -0.1760 0.9325 H 0 0 0 0 0 0 -0.4991 -0.3280 -0.7857 H 0 0 0 0 0 0 -2.1082 1.5376 -0.2670 H 0 0 0 0 0 0 -0.1996 5.4345 0.0093 H 0 0 0 0 0 0 1.9759 4.2520 0.3780 H 0 0 0 0 0 0 4.1189 2.7327 0.2216 H 0 0 0 0 0 0 -2.9389 4.8512 0.4893 H 0 0 0 0 0 0 -2.5591 5.0127 -1.2185 H 0 0 0 0 0 0 -4.4993 3.8791 -0.8707 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 24 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 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 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 20 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 1 0 0 0 17 18 1 0 0 0 17 19 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 M CHG 1 11 1 M END > ZINC01630877 > 7_S_17_5_9_8 > 17_S_19_16_7_18 > 53.7406 > 0.000122213 > 1 > 7_S_17_5_9_8 > 17_S_19_16_7_18 > 7_S_17_5_9_8 > 17_S_19_16_7_18 > ZINC01630877-787 $$$$ ZINC01635039 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.2579 1.7138 -0.6608 C 0 0 0 0 0 0 0.0834 1.1563 -0.5786 N 0 0 0 0 0 0 1.1923 1.7758 -0.1312 C 0 0 0 0 0 0 1.1611 3.1116 0.3264 C 0 0 0 0 0 0 2.3378 3.7318 0.7886 C 0 0 0 0 0 0 3.5545 3.0238 0.7947 C 0 0 0 0 0 0 3.5969 1.6905 0.3348 C 0 0 0 0 0 0 2.4130 1.0699 -0.1214 C 0 0 0 0 0 0 4.8716 0.9523 0.3564 C 0 0 0 0 0 0 4.9348 -0.3582 0.6844 C 0 0 0 0 0 0 6.2144 -1.0920 0.6445 C 0 0 0 0 0 0 6.2880 -2.2809 0.9586 O 0 0 0 0 0 0 7.3947 -0.3003 0.1963 C 0 0 0 0 0 0 8.6734 -0.9047 0.1171 C 0 0 0 0 0 0 9.7475 -0.1135 -0.3179 C 0 0 0 0 0 0 9.5813 1.2120 -0.6620 C 0 0 0 0 0 0 8.3281 1.8415 -0.5948 C 0 0 0 0 0 0 7.2246 1.0710 -0.1580 C 0 0 0 0 0 0 6.0021 1.6345 -0.0763 N 0 0 0 0 0 0 5.8930 2.5906 -0.3874 H 0 0 0 0 0 0 10.7739 1.7354 -1.0449 O 0 0 0 0 0 0 11.7061 0.6905 -0.9312 C 0 0 0 0 0 0 11.0488 -0.4634 -0.4742 O 0 0 0 0 0 0 -1.6138 2.0130 0.3260 H 0 0 0 0 0 0 -1.2751 2.5857 -1.3162 H 0 0 0 0 0 0 -1.9527 0.9750 -1.0617 H 0 0 0 0 0 0 0.1855 0.2015 -0.8937 H 0 0 0 0 0 0 0.2394 3.6735 0.3313 H 0 0 0 0 0 0 2.3037 4.7511 1.1436 H 0 0 0 0 0 0 4.4482 3.5028 1.1675 H 0 0 0 0 0 0 2.4471 0.0514 -0.4777 H 0 0 0 0 0 0 4.0585 -0.9063 0.9960 H 0 0 0 0 0 0 8.8217 -1.9421 0.3808 H 0 0 0 0 0 0 8.2265 2.8804 -0.8696 H 0 0 0 0 0 0 12.1565 0.4932 -1.9048 H 0 0 0 0 0 0 12.4870 0.9710 -0.2232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01635039 > 13.5678 > 7.2911e-05 > 1 > ZINC01635039-788 $$$$ ZINC01636366 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.0561 0.9347 0.0838 C 0 0 0 0 0 0 -0.6985 1.5131 1.2103 O 0 0 0 0 0 0 -0.7566 2.8860 1.2889 C 0 0 0 0 0 0 -0.2173 3.7667 0.3194 C 0 0 0 0 0 0 -0.3216 5.1638 0.4795 C 0 0 0 0 0 0 -0.9635 5.7293 1.6051 C 0 0 0 0 0 0 -1.5002 4.8215 2.5703 C 0 0 0 0 0 0 -1.3993 3.4284 2.4163 C 0 0 0 0 0 0 -2.0672 5.6048 3.5596 N 0 0 0 0 0 0 -2.5330 5.2732 4.3894 H 0 0 0 0 0 0 -1.9003 6.9403 3.2410 C 0 0 0 0 0 0 -1.2343 7.0668 2.0607 C 0 0 0 0 0 0 -0.9375 8.3891 1.5123 C 0 0 0 0 0 0 -0.3402 8.5674 0.4527 O 0 0 0 0 0 0 -1.3756 9.4627 2.2685 O 0 0 0 0 0 0 -2.0547 9.3324 3.4721 C 0 0 0 0 0 0 -2.3534 8.0657 4.0227 C 0 0 0 0 0 0 -3.0438 7.9616 5.2457 C 0 0 0 0 0 0 -3.4405 9.1291 5.9270 C 0 0 0 0 0 0 -3.1490 10.4082 5.3890 C 0 0 0 0 0 0 -2.4569 10.4926 4.1633 C 0 0 0 0 0 0 -3.4993 11.5983 5.9879 O 0 0 0 0 0 0 -4.1974 11.5496 7.2237 C 0 0 0 0 0 0 -0.0925 -0.1514 0.1672 H 0 0 0 0 0 0 0.9936 1.2264 0.0309 H 0 0 0 0 0 0 -0.5563 1.2111 -0.8453 H 0 0 0 0 0 0 0.2845 3.3960 -0.5616 H 0 0 0 0 0 0 0.0951 5.8222 -0.2691 H 0 0 0 0 0 0 -1.8120 2.7628 3.1579 H 0 0 0 0 0 0 -3.2721 6.9946 5.6666 H 0 0 0 0 0 0 -3.9679 9.0168 6.8619 H 0 0 0 0 0 0 -2.2318 11.4641 3.7481 H 0 0 0 0 0 0 -4.3990 12.5657 7.5628 H 0 0 0 0 0 0 -5.1566 11.0407 7.1202 H 0 0 0 0 0 0 -3.6064 11.0560 7.9964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01636366 > 9.78492 > 0.000170433 > 1 > ZINC01636366-789 $$$$ ZINC01636371 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.1186 1.1575 -0.0781 C 0 0 0 0 0 0 -0.6970 1.5576 1.1557 O 0 0 0 0 0 0 -0.0930 1.1451 2.3231 C 0 0 0 0 0 0 1.0756 0.3423 2.3756 C 0 0 0 0 0 0 1.6303 -0.0362 3.6146 C 0 0 0 0 0 0 1.0216 0.3846 4.8117 C 0 0 0 0 0 0 -0.1475 1.1879 4.7729 C 0 0 0 0 0 0 -0.6948 1.5612 3.5290 C 0 0 0 0 0 0 -0.7707 1.6187 5.9936 N 0 0 0 0 0 0 -1.5992 2.1878 5.9338 H 0 0 0 0 0 0 -0.3391 1.3249 7.2402 C 0 0 0 0 0 0 -0.9164 1.7238 8.2477 O 0 0 0 0 0 0 0.8869 0.4825 7.2630 C 0 0 0 0 0 0 1.5066 0.0542 6.1369 C 0 0 0 0 0 0 2.6111 -0.7040 6.4819 N 0 0 0 0 0 0 3.2328 -1.1326 5.8156 H 0 0 0 0 0 0 2.7111 -0.7696 7.8666 C 0 0 0 0 0 0 1.6126 -0.0136 8.3959 C 0 0 0 0 0 0 1.4979 0.0682 9.8038 C 0 0 0 0 0 0 2.4291 -0.5698 10.6488 C 0 0 0 0 0 0 3.4986 -1.3059 10.1034 C 0 0 0 0 0 0 3.6414 -1.4070 8.7067 C 0 0 0 0 0 0 -0.1107 0.0716 -0.1814 H 0 0 0 0 0 0 0.8977 1.5392 -0.1846 H 0 0 0 0 0 0 -0.7095 1.5617 -0.9000 H 0 0 0 0 0 0 1.5670 0.0026 1.4769 H 0 0 0 0 0 0 2.5194 -0.6471 3.6395 H 0 0 0 0 0 0 -1.5843 2.1723 3.4851 H 0 0 0 0 0 0 0.6791 0.6318 10.2285 H 0 0 0 0 0 0 2.3201 -0.4926 11.7218 H 0 0 0 0 0 0 4.2082 -1.7921 10.7584 H 0 0 0 0 0 0 4.4608 -1.9710 8.2886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01636371 > 11.9776 > 0.000194506 > 1 > ZINC01636371-790 $$$$ ZINC01636371 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.0819 1.1435 -0.0668 C 0 0 0 0 0 0 -0.6733 1.5547 1.1568 O 0 0 0 0 0 0 -0.0863 1.1461 2.3355 C 0 0 0 0 0 0 1.0745 0.3386 2.4078 C 0 0 0 0 0 0 1.6039 -0.0299 3.6585 C 0 0 0 0 0 0 0.9807 0.4035 4.8472 C 0 0 0 0 0 0 -0.1803 1.2111 4.7981 C 0 0 0 0 0 0 -0.6945 1.5690 3.5348 C 0 0 0 0 0 0 -0.7885 1.6339 5.9258 N 0 0 0 0 0 0 -0.5355 1.4574 9.0187 H 0 0 0 0 0 0 -0.3105 1.3013 7.1418 C 0 0 0 0 0 0 -0.9678 1.7583 8.2393 O 0 0 0 0 0 0 0.8471 0.4960 7.2927 C 0 0 0 0 0 0 1.4944 0.0459 6.1078 C 0 0 0 0 0 0 2.6002 -0.7233 6.4597 N 0 0 0 0 0 0 3.2352 -1.1650 5.8128 H 0 0 0 0 0 0 2.6830 -0.7811 7.8454 C 0 0 0 0 0 0 1.6058 -0.0320 8.4053 C 0 0 0 0 0 0 1.5125 0.0327 9.8177 C 0 0 0 0 0 0 2.4511 -0.6203 10.6401 C 0 0 0 0 0 0 3.5054 -1.3536 10.0663 C 0 0 0 0 0 0 3.6217 -1.4342 8.6673 C 0 0 0 0 0 0 -0.0791 0.0569 -0.1628 H 0 0 0 0 0 0 0.9378 1.5188 -0.1626 H 0 0 0 0 0 0 -0.6602 1.5460 -0.8983 H 0 0 0 0 0 0 1.5767 -0.0106 1.5186 H 0 0 0 0 0 0 2.4891 -0.6457 3.6932 H 0 0 0 0 0 0 -1.5800 2.1850 3.4870 H 0 0 0 0 0 0 0.7147 0.5875 10.2864 H 0 0 0 0 0 0 2.3618 -0.5584 11.7152 H 0 0 0 0 0 0 4.2243 -1.8538 10.6992 H 0 0 0 0 0 0 4.4323 -1.9980 8.2293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 28 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01636371 > 0.56011 > 0.000187597 > 1 > ZINC01636371-791 $$$$ ZINC01638398 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.9309 -0.2214 4.8878 C 0 0 0 0 0 0 0.8576 0.5058 4.3166 O 0 0 0 0 0 0 0.7475 0.5766 2.9768 C 0 0 0 0 0 0 1.5451 0.0329 2.2108 O 0 0 0 0 0 0 -0.4354 1.3783 2.5307 C 0 0 0 0 0 0 -1.3134 1.9792 3.4730 C 0 0 0 0 0 0 -2.4324 2.7376 3.0575 C 0 0 0 0 0 0 -2.7067 2.9178 1.6870 C 0 0 0 0 0 0 -1.8433 2.3268 0.7507 C 0 0 0 0 0 0 -0.7325 1.5739 1.1580 C 0 0 0 0 0 0 0.0313 1.0492 -0.0545 C 0 0 0 0 0 0 -0.8040 1.6119 -1.1881 C 0 0 0 0 0 0 -1.8869 2.3498 -0.7052 C 0 0 0 0 0 0 -2.7933 2.9608 -1.5891 C 0 0 0 0 0 0 -2.5837 2.8118 -2.9780 C 0 0 0 0 0 0 -1.4846 2.0639 -3.4648 C 0 0 0 0 0 0 -0.5808 1.4537 -2.5668 C 0 0 0 0 0 0 -1.3003 1.9336 -4.7847 N 0 0 0 0 0 0 2.8904 0.1969 4.5808 H 0 0 0 0 0 0 1.8722 -0.1784 5.9751 H 0 0 0 0 0 0 1.8950 -1.2688 4.5851 H 0 0 0 0 0 0 -1.1418 1.8674 4.5339 H 0 0 0 0 0 0 -3.0829 3.1829 3.7961 H 0 0 0 0 0 0 -3.5597 3.4958 1.3639 H 0 0 0 0 0 0 0.0447 -0.0408 -0.0801 H 0 0 0 0 0 0 1.0497 1.4373 -0.0868 H 0 0 0 0 0 0 -3.6306 3.5303 -1.2155 H 0 0 0 0 0 0 -3.2755 3.2768 -3.6644 H 0 0 0 0 0 0 0.2624 0.8779 -2.9185 H 0 0 0 0 0 0 -0.4891 1.4639 -5.1592 H 0 0 0 0 0 0 -1.8887 2.4139 -5.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01638398 > 16.8514 > 0.000180097 > 1 > ZINC01638398-792 $$$$ ZINC01647450 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.0903 0.0238 0.0320 C 0 0 0 0 0 0 4.7360 0.9078 -1.0056 C 0 0 0 0 0 0 3.4395 1.4561 -1.0536 C 0 0 0 0 0 0 2.4878 1.1216 -0.0633 C 0 0 0 0 0 0 2.8495 0.2332 0.9751 C 0 0 0 0 0 0 4.1470 -0.3128 1.0220 C 0 0 0 0 0 0 1.1746 1.6763 -0.1106 N 0 0 0 0 0 0 0.2951 1.2889 -1.1503 C 0 0 0 0 0 0 0.6394 0.4791 -2.0143 O 0 0 0 0 0 0 -1.0315 1.9019 -1.1284 C 0 0 0 0 0 0 -1.3937 2.7851 -0.1651 C 0 0 0 0 0 0 -0.4977 3.1247 0.8197 N 0 0 0 0 0 0 -0.7243 3.7872 1.5419 H 0 0 0 0 0 0 0.7868 2.5979 0.8817 C 0 0 0 0 0 0 1.5275 2.9594 1.7935 O 0 0 0 0 0 0 -2.6516 3.3829 -0.1227 N 0 0 0 0 0 0 -3.7015 3.2060 -1.1220 C 0 0 0 0 0 0 -4.8162 4.1865 -0.7611 C 0 0 0 0 0 0 -4.6707 4.3289 0.7470 C 0 0 0 0 0 0 -3.1609 4.2260 0.9546 C 0 0 0 0 0 0 6.0851 -0.3961 0.0682 H 0 0 0 0 0 0 5.4578 1.1651 -1.7668 H 0 0 0 0 0 0 3.1737 2.1301 -1.8547 H 0 0 0 0 0 0 2.1324 -0.0269 1.7400 H 0 0 0 0 0 0 4.4178 -0.9894 1.8192 H 0 0 0 0 0 0 -1.7215 1.6230 -1.9093 H 0 0 0 0 0 0 -3.3307 3.3857 -2.1322 H 0 0 0 0 0 0 -4.0665 2.1787 -1.0740 H 0 0 0 0 0 0 -5.8034 3.8392 -1.0675 H 0 0 0 0 0 0 -4.6317 5.1481 -1.2423 H 0 0 0 0 0 0 -5.1697 3.4972 1.2465 H 0 0 0 0 0 0 -5.0910 5.2575 1.1343 H 0 0 0 0 0 0 -2.9284 3.8121 1.9369 H 0 0 0 0 0 0 -2.6961 5.2105 0.8819 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01647450 > 27.1651 > 0.000142928 > 1 > ZINC01647450-793 $$$$ ZINC01648568 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.7450 1.8388 -1.3782 C 0 0 0 0 0 0 3.7277 1.2735 -0.0894 C 0 0 0 0 0 0 2.5320 1.2500 0.6550 C 0 0 0 0 0 0 1.3446 1.7953 0.1228 C 0 0 0 0 0 0 1.3684 2.3536 -1.1770 C 0 0 0 0 0 0 2.5638 2.3780 -1.9214 C 0 0 0 0 0 0 0.2200 1.7319 0.8683 N 0 0 0 0 0 0 -1.0135 2.3381 0.6192 C 0 0 0 0 0 0 -2.1358 1.5770 0.5050 C 0 0 0 0 0 0 -3.4709 2.1561 0.2737 C 0 0 0 0 0 0 -4.5404 1.4686 0.2121 N 0 0 0 0 0 0 -5.8212 2.1931 0.1576 C 0 0 0 0 0 0 -5.7720 3.5672 -0.5868 C 0 0 0 0 0 0 -4.5581 4.3805 -0.2398 C 0 0 0 0 0 0 -3.4937 3.5980 0.1138 C 0 0 0 0 0 0 -2.4136 4.4590 0.2176 C 0 0 0 0 0 0 -2.7635 5.7405 -0.0370 N 0 0 0 0 0 0 -4.1176 5.6855 -0.3507 N 0 0 0 0 0 0 -4.6488 6.4981 -0.6380 H 0 0 0 0 0 0 -1.0761 3.8521 0.5403 C 0 0 0 0 0 0 -0.0793 4.5508 0.7287 O 0 0 0 0 0 0 4.6625 1.8604 -1.9490 H 0 0 0 0 0 0 4.6328 0.8599 0.3306 H 0 0 0 0 0 0 2.5403 0.8155 1.6436 H 0 0 0 0 0 0 0.4760 2.7692 -1.6195 H 0 0 0 0 0 0 2.5724 2.8132 -2.9099 H 0 0 0 0 0 0 0.2679 1.1168 1.6656 H 0 0 0 0 0 0 -2.1054 0.5000 0.5768 H 0 0 0 0 0 0 -6.1610 2.3615 1.1811 H 0 0 0 0 0 0 -6.5809 1.5608 -0.3032 H 0 0 0 0 0 0 -6.6768 4.1359 -0.3716 H 0 0 0 0 0 0 -5.7746 3.3877 -1.6627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 M END > ZINC01648568 > 88.9574 > 9.54238e-05 > 1 > ZINC01648568-794 $$$$ ZINC01651436 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 5.4395 0.2383 -6.0769 C 0 0 0 0 0 0 4.6858 0.2731 -4.8789 O 0 0 0 0 0 0 3.6797 -0.5996 -4.7140 C 0 0 0 0 0 0 3.3450 -1.4465 -5.5432 O 0 0 0 0 0 0 3.0015 -0.4441 -3.4306 C 0 0 0 0 0 0 1.9498 -1.1463 -2.8959 C 0 0 0 0 0 0 1.6638 -0.5812 -1.6190 C 0 0 0 0 0 0 2.6072 0.3938 -1.4784 C 0 0 0 0 0 0 3.4172 0.5224 -2.5563 O 0 0 0 0 0 0 2.7918 1.4262 -0.0781 S 0 0 0 0 0 0 1.1941 2.1592 -0.0999 C 0 0 0 0 0 0 1.0991 3.5599 -0.2125 C 0 0 0 0 0 0 -0.1603 4.1883 -0.2033 C 0 0 0 0 0 0 -1.3285 3.4144 -0.0736 C 0 0 0 0 0 0 -1.2377 2.0134 0.0373 C 0 0 0 0 0 0 0.0189 1.3709 0.0048 C 0 0 0 0 0 0 0.0295 -0.0431 0.1436 N 0 0 0 0 0 0 0.6662 -0.9668 -0.5948 C 0 0 0 0 0 0 0.3279 -2.1415 -0.4845 O 0 0 0 0 0 0 5.9237 -0.7309 -6.2033 H 0 0 0 0 0 0 4.8024 0.4247 -6.9425 H 0 0 0 0 0 0 6.2133 1.0054 -6.0513 H 0 0 0 0 0 0 1.4430 -1.9740 -3.3707 H 0 0 0 0 0 0 1.9975 4.1538 -0.2980 H 0 0 0 0 0 0 -0.2278 5.2636 -0.2876 H 0 0 0 0 0 0 -2.2960 3.8961 -0.0584 H 0 0 0 0 0 0 -2.1453 1.4351 0.1347 H 0 0 0 0 0 0 -0.6825 -0.4397 0.7346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 M END > ZINC01651436 > 5.93607 > 8.90721e-05 > 1 > ZINC01651436-795 $$$$ ZINC01655287 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.7095 -4.7063 0.0962 C 0 0 0 0 0 0 -1.9639 -3.2098 0.0518 C 0 0 0 0 0 0 -0.8690 -2.3199 0.0298 C 0 0 0 0 0 0 -1.0654 -0.9204 -0.0076 C 0 0 0 0 0 0 -2.3886 -0.4222 -0.0241 C 0 0 0 0 0 0 -3.4861 -1.3036 -0.0032 C 0 0 0 0 0 0 -3.2790 -2.6952 0.0337 C 0 0 0 0 0 0 -4.3368 -3.5172 0.0505 N 0 0 0 0 0 0 0.0956 -0.0216 -0.0289 C 0 0 0 0 0 0 1.3658 -0.4463 -0.1180 N 0 0 0 0 0 0 2.2379 0.6343 -0.1129 C 0 0 0 0 0 0 3.6454 0.5747 -0.1929 C 0 0 0 0 0 0 4.4287 1.7446 -0.1785 C 0 0 0 0 0 0 3.8068 3.0053 -0.0827 C 0 0 0 0 0 0 2.4062 3.0949 -0.0016 C 0 0 0 0 0 0 1.6334 1.9197 -0.0168 C 0 0 0 0 0 0 -0.1143 1.7399 0.0704 S 0 0 0 0 0 0 4.5482 4.1472 -0.0674 O 0 0 0 0 0 0 -2.1185 -5.1853 -0.7934 H 0 0 0 0 0 0 -0.6434 -4.9294 0.1406 H 0 0 0 0 0 0 -2.1817 -5.1431 0.9764 H 0 0 0 0 0 0 0.1368 -2.7138 0.0436 H 0 0 0 0 0 0 -2.5851 0.6381 -0.0545 H 0 0 0 0 0 0 -4.4869 -0.8978 -0.0146 H 0 0 0 0 0 0 -5.2690 -3.1658 -0.1108 H 0 0 0 0 0 0 -4.2102 -4.5112 -0.0657 H 0 0 0 0 0 0 4.1159 -0.3928 -0.2660 H 0 0 0 0 0 0 5.5041 1.6619 -0.2415 H 0 0 0 0 0 0 1.9265 4.0592 0.0722 H 0 0 0 0 0 0 5.4823 4.0127 -0.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 M END > ZINC01655287 > -21.0129 > 8.14496e-05 > 1 > ZINC01655287-796 $$$$ ZINC01655760 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.8235 4.1381 0.2316 C 0 0 0 0 0 0 3.5668 3.3077 0.1829 C 0 0 0 0 0 0 3.6213 2.0146 0.1346 N 0 0 0 0 0 0 2.3754 1.3448 0.0921 C 0 0 0 0 0 0 1.1386 2.0273 0.1011 C 0 0 0 0 0 0 -0.0413 1.4118 0.0616 N 0 0 0 0 0 0 0.0016 0.0876 0.0120 C 0 0 0 0 0 0 1.0792 -0.6841 -0.0026 N 0 0 0 0 0 0 2.2634 -0.0535 0.0376 C 0 0 0 0 0 0 3.6864 -1.1068 0.0171 S 0 0 0 0 0 0 3.0643 -2.8074 -0.0559 C 0 0 0 0 0 0 4.2286 -3.7797 -0.0769 C 0 0 0 0 0 0 4.7930 -4.1831 -1.3052 C 0 0 0 0 0 0 5.8754 -5.0845 -1.3244 C 0 0 0 0 0 0 6.3990 -5.5828 -0.1156 C 0 0 0 0 0 0 5.8421 -5.1769 1.1127 C 0 0 0 0 0 0 4.7597 -4.2756 1.1323 C 0 0 0 0 0 0 1.1323 3.3750 0.1521 N 0 0 0 0 0 0 2.3873 4.0469 0.1948 N 0 0 0 0 0 0 5.7057 3.4964 0.2193 H 0 0 0 0 0 0 4.8771 4.8019 -0.6312 H 0 0 0 0 0 0 4.8528 4.7346 1.1432 H 0 0 0 0 0 0 -0.9504 -0.4207 -0.0203 H 0 0 0 0 0 0 2.4255 -2.9984 0.8068 H 0 0 0 0 0 0 2.4495 -2.9318 -0.9478 H 0 0 0 0 0 0 4.4003 -3.7971 -2.2348 H 0 0 0 0 0 0 6.3064 -5.3900 -2.2666 H 0 0 0 0 0 0 7.2309 -6.2719 -0.1303 H 0 0 0 0 0 0 6.2475 -5.5534 2.0406 H 0 0 0 0 0 0 4.3413 -3.9607 2.0774 H 0 0 0 0 0 0 0.2605 3.8823 0.1594 H 0 0 0 0 0 0 2.3774 5.0546 0.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01655760 > -94.4164 > 6.67936e-05 > 1 > ZINC01655760-797 $$$$ ZINC01657727 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.1870 -9.0804 -0.3026 C 0 0 0 0 0 0 -0.8605 -8.1321 -1.0943 C 0 0 0 0 0 0 -0.5963 -6.7583 -0.9299 C 0 0 0 0 0 0 0.3456 -6.3116 0.0260 C 0 0 0 0 0 0 1.0178 -7.2763 0.8135 C 0 0 0 0 0 0 0.7531 -8.6503 0.6518 C 0 0 0 0 0 0 0.5942 -4.9885 0.1838 N 0 0 0 0 0 0 1.9219 -4.5055 0.5965 C 0 0 0 0 0 0 2.3166 -3.1564 -0.0391 C 0 0 0 0 0 0 1.1970 -2.1655 0.0339 C 0 0 0 0 0 0 -0.0912 -2.6010 0.1848 C 0 0 0 0 0 0 -1.2265 -1.2768 0.2458 S 0 0 0 0 0 0 0.0580 -0.1130 0.0548 C 0 0 0 0 0 0 1.2756 -0.7399 -0.0454 C 0 0 0 0 0 0 2.4656 0.1392 -0.2202 C 0 0 0 0 0 0 3.6184 -0.2738 -0.3256 O 0 0 0 0 0 0 2.1762 1.4522 -0.2544 N 0 0 0 0 0 0 2.9531 2.0795 -0.3722 H 0 0 0 0 0 0 0.8734 1.9679 -0.1376 C 0 0 0 0 0 0 -0.1996 1.2430 0.0161 N 0 0 0 0 0 0 -0.5188 -4.0293 0.2848 C 0 0 0 0 0 0 -0.3897 -10.1344 -0.4283 H 0 0 0 0 0 0 -1.5782 -8.4568 -1.8332 H 0 0 0 0 0 0 -1.1114 -6.0554 -1.5664 H 0 0 0 0 0 0 1.7323 -6.9736 1.5638 H 0 0 0 0 0 0 1.2711 -9.3737 1.2640 H 0 0 0 0 0 0 2.6939 -5.2403 0.3650 H 0 0 0 0 0 0 1.9076 -4.3960 1.6818 H 0 0 0 0 0 0 2.5870 -3.3173 -1.0829 H 0 0 0 0 0 0 3.2116 -2.7753 0.4527 H 0 0 0 0 0 0 0.8358 3.0571 -0.1878 H 0 0 0 0 0 0 -1.0237 -4.1882 1.2385 H 0 0 0 0 0 0 -1.2628 -4.2173 -0.4878 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01657727 > 0.845796 > 9.96007e-05 > 1 > ZINC01657727-798 $$$$ ZINC01657727 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.1768 -9.0725 -0.3133 C 0 0 0 0 0 0 -0.8533 -8.1227 -1.1005 C 0 0 0 0 0 0 -0.5946 -6.7488 -0.9284 C 0 0 0 0 0 0 0.3445 -6.3041 0.0310 C 0 0 0 0 0 0 1.0200 -7.2700 0.8139 C 0 0 0 0 0 0 0.7607 -8.6442 0.6444 C 0 0 0 0 0 0 0.5874 -4.9809 0.1959 N 0 0 0 0 0 0 1.9150 -4.4936 0.6010 C 0 0 0 0 0 0 2.3010 -3.1461 -0.0429 C 0 0 0 0 0 0 1.1775 -2.1576 0.0247 C 0 0 0 0 0 0 -0.1107 -2.5994 0.1944 C 0 0 0 0 0 0 -1.2622 -1.2856 0.2499 S 0 0 0 0 0 0 0.0260 -0.1415 0.0290 C 0 0 0 0 0 0 1.2517 -0.7306 -0.0792 C 0 0 0 0 0 0 2.4427 0.1746 -0.2856 C 0 0 0 0 0 0 3.5675 -0.3092 -0.4017 O 0 0 0 0 0 0 2.2158 1.5629 -0.3386 N 0 0 0 0 0 0 -1.0510 1.6162 0.0471 H 0 0 0 0 0 0 1.0015 2.0213 -0.2201 C 0 0 0 0 0 0 -0.1226 1.2286 -0.0385 N 0 0 0 0 0 0 -0.5282 -4.0292 0.3178 C 0 0 0 0 0 0 -0.3749 -10.1267 -0.4451 H 0 0 0 0 0 0 -1.5686 -8.4465 -1.8422 H 0 0 0 0 0 0 -1.1111 -6.0439 -1.5616 H 0 0 0 0 0 0 1.7330 -6.9686 1.5662 H 0 0 0 0 0 0 1.2812 -9.3690 1.2529 H 0 0 0 0 0 0 2.6884 -5.2270 0.3691 H 0 0 0 0 0 0 1.9056 -4.3799 1.6859 H 0 0 0 0 0 0 2.5721 -3.3121 -1.0859 H 0 0 0 0 0 0 3.1945 -2.7608 0.4483 H 0 0 0 0 0 0 0.7958 3.0926 -0.2585 H 0 0 0 0 0 0 -1.0055 -4.1835 1.2863 H 0 0 0 0 0 0 -1.2918 -4.2301 -0.4323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01657727 > 7.06344 > 9.42565e-05 > 1 > ZINC01657727-799 $$$$ ZINC01657727 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.2047 -9.0660 -0.3511 C 0 0 0 0 0 0 -0.8525 -8.0964 -1.1385 C 0 0 0 0 0 0 -0.5800 -6.7286 -0.9413 C 0 0 0 0 0 0 0.3443 -6.3102 0.0437 C 0 0 0 0 0 0 0.9911 -7.2954 0.8268 C 0 0 0 0 0 0 0.7179 -8.6635 0.6320 C 0 0 0 0 0 0 0.6004 -4.9930 0.2317 N 0 0 0 0 0 0 1.9240 -4.5243 0.6635 C 0 0 0 0 0 0 2.3339 -3.1836 0.0191 C 0 0 0 0 0 0 1.2177 -2.1822 0.0575 C 0 0 0 0 0 0 -0.0796 -2.6021 0.2232 C 0 0 0 0 0 0 -1.2540 -1.3197 0.2686 S 0 0 0 0 0 0 0.0060 -0.1209 0.0370 C 0 0 0 0 0 0 1.2904 -0.7355 -0.0718 C 0 0 0 0 0 0 2.3466 0.1825 -0.2788 C 0 0 0 0 0 0 3.6258 -0.2557 -0.4277 O 0 0 0 0 0 0 2.0996 1.5014 -0.3442 N 0 0 0 0 0 0 3.6403 -1.1968 -0.4712 H 0 0 0 0 0 0 0.8474 1.9308 -0.2167 C 0 0 0 0 0 0 -0.2567 1.2133 -0.0293 N 0 0 0 0 0 0 -0.5050 -4.0307 0.3605 C 0 0 0 0 0 0 -0.4139 -10.1155 -0.5019 H 0 0 0 0 0 0 -1.5566 -8.4005 -1.8991 H 0 0 0 0 0 0 -1.0748 -6.0078 -1.5742 H 0 0 0 0 0 0 1.6913 -7.0139 1.5985 H 0 0 0 0 0 0 1.2155 -9.4039 1.2410 H 0 0 0 0 0 0 2.6923 -5.2687 0.4495 H 0 0 0 0 0 0 1.8940 -4.4078 1.7480 H 0 0 0 0 0 0 2.6221 -3.3668 -1.0170 H 0 0 0 0 0 0 3.2204 -2.8076 0.5300 H 0 0 0 0 0 0 0.7089 3.0004 -0.2774 H 0 0 0 0 0 0 -0.9710 -4.1754 1.3362 H 0 0 0 0 0 0 -1.2814 -4.2319 -0.3765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01657727 > -27.1353 > 0.000149939 > 1 > ZINC01657727-800 $$$$ ZINC01663430 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.6870 2.0359 0.6875 C 0 0 0 0 0 0 -3.6794 3.4357 0.5637 C 0 0 0 0 0 0 -2.4852 4.1109 0.2467 C 0 0 0 0 0 0 -1.2735 3.4021 0.0416 C 0 0 0 0 0 0 -1.2921 1.9880 0.1906 C 0 0 0 0 0 0 -2.4940 1.3144 0.5049 C 0 0 0 0 0 0 -0.0332 1.2144 0.0430 C 0 0 0 0 0 0 0.0071 -0.0167 0.0671 O 0 0 0 0 0 0 1.1816 2.0218 -0.1036 C 0 0 0 0 0 0 1.1181 3.3656 -0.2177 C 0 0 0 0 0 0 -0.1132 4.0443 -0.2939 N 0 0 0 0 0 0 -0.1628 5.4182 -0.8121 C 0 0 0 0 0 0 -1.0260 5.7529 -2.0168 C 0 0 0 0 0 0 0.4692 5.7591 -2.1505 C 0 0 0 0 0 0 2.3857 4.1146 -0.3342 C 0 0 0 0 0 0 3.3267 3.7712 -1.3285 C 0 0 0 0 0 0 4.5377 4.4831 -1.4282 C 0 0 0 0 0 0 4.8156 5.5327 -0.5325 C 0 0 0 0 0 0 3.8826 5.8722 0.4676 C 0 0 0 0 0 0 2.6706 5.1616 0.5677 C 0 0 0 0 0 0 5.9916 6.2130 -0.6406 O 0 0 0 0 0 0 -4.6031 1.5160 0.9304 H 0 0 0 0 0 0 -4.5915 3.9953 0.7125 H 0 0 0 0 0 0 -2.5199 5.1867 0.1697 H 0 0 0 0 0 0 -2.4994 0.2385 0.6142 H 0 0 0 0 0 0 2.1285 1.5036 -0.0816 H 0 0 0 0 0 0 -0.0944 6.1544 -0.0131 H 0 0 0 0 0 0 -1.5630 4.9422 -2.5060 H 0 0 0 0 0 0 -1.5308 6.7167 -2.0236 H 0 0 0 0 0 0 0.9646 6.7239 -2.2374 H 0 0 0 0 0 0 0.9164 4.9541 -2.7304 H 0 0 0 0 0 0 3.1191 2.9712 -2.0238 H 0 0 0 0 0 0 5.2548 4.2241 -2.1936 H 0 0 0 0 0 0 4.0843 6.6727 1.1635 H 0 0 0 0 0 0 1.9569 5.4184 1.3368 H 0 0 0 0 0 0 6.0982 6.8948 0.0041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01663430 > 11.381 > 0.000100668 > 1 > ZINC01663430-801 $$$$ ZINC01663446 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -4.2291 0.8631 2.8097 C 0 0 0 0 0 0 -4.5147 1.0100 1.4391 C 0 0 0 0 0 0 -3.5059 1.4267 0.5489 C 0 0 0 0 0 0 -2.2041 1.6989 1.0233 C 0 0 0 0 0 0 -1.9250 1.5509 2.4013 C 0 0 0 0 0 0 -2.9339 1.1333 3.2904 C 0 0 0 0 0 0 -1.1205 2.1629 0.0492 C 0 0 1 0 0 0 -1.4961 2.0722 -0.9704 H 0 0 0 0 0 0 -0.7131 3.6462 0.2988 C 0 0 2 0 0 0 -0.5850 3.7788 1.3745 H 0 0 0 0 0 0 -1.8072 4.6401 -0.1446 C 0 0 0 0 0 0 -1.3405 6.0921 0.0247 C 0 0 0 0 0 0 -0.0857 6.3808 -0.8161 C 0 0 0 0 0 0 0.9260 5.2501 -0.7669 C 0 0 0 0 0 0 0.6651 4.0248 -0.2751 C 0 0 0 0 0 0 1.6229 3.0195 -0.2763 N 0 0 0 0 0 0 1.3214 1.6820 -0.0728 C 0 0 0 0 0 0 0.0581 1.3146 0.1101 N 0 0 0 0 0 0 0.0411 -0.0408 0.1777 N 0 0 0 0 0 0 1.2874 -0.4272 0.0974 N 0 0 0 0 0 0 2.1459 0.6500 -0.0779 N 0 0 0 0 0 0 -5.0025 0.5406 3.4919 H 0 0 0 0 0 0 -5.5083 0.8006 1.0699 H 0 0 0 0 0 0 -3.7391 1.5350 -0.5005 H 0 0 0 0 0 0 -0.9336 1.7504 2.7821 H 0 0 0 0 0 0 -2.7129 1.0171 4.3416 H 0 0 0 0 0 0 -2.0702 4.4649 -1.1886 H 0 0 0 0 0 0 -2.7169 4.4759 0.4348 H 0 0 0 0 0 0 -2.1390 6.7833 -0.2478 H 0 0 0 0 0 0 -1.1232 6.2769 1.0779 H 0 0 0 0 0 0 -0.3624 6.5356 -1.8596 H 0 0 0 0 0 0 0.3863 7.3028 -0.4751 H 0 0 0 0 0 0 1.8975 5.4744 -1.1847 H 0 0 0 0 0 0 2.5779 3.2157 -0.5342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC01663446 > 7_R_18_4_9_8 > 9_S_15_7_11_10 > 19.2577 > 9.0565e-05 > 1 > 7_R_18_4_9_8 > 9_S_15_7_11_10 > 7_R_18_4_9_8 > 9_S_15_7_11_10 > ZINC01663446-802 $$$$ ZINC01664448 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.7359 3.2101 0.4558 C 0 0 0 0 0 0 -2.8296 2.9430 1.4995 C 0 0 0 0 0 0 -1.6507 2.2172 1.2423 C 0 0 0 0 0 0 -1.3694 1.7519 -0.0643 C 0 0 0 0 0 0 -2.2870 2.0227 -1.1075 C 0 0 0 0 0 0 -3.4647 2.7488 -0.8464 C 0 0 0 0 0 0 -0.1615 1.0358 -0.3249 N 0 0 0 0 0 0 0.6817 1.5413 -1.2673 C 0 0 0 0 0 0 1.0299 0.9378 -2.2808 O 0 0 0 0 0 0 1.2549 2.7018 -0.8878 N 0 0 0 0 0 0 2.6007 2.7997 -0.2726 C 0 0 2 0 0 0 2.9605 3.8129 -0.4554 H 0 0 0 0 0 0 3.7047 1.7850 -0.7751 C 0 0 0 0 0 0 3.7817 0.4153 0.0203 C 0 0 0 0 0 0 2.5455 0.2226 0.9466 C 0 0 2 0 0 0 2.2534 0.3240 -0.0540 H 0 0 0 0 0 0 2.2919 1.4833 1.7686 C 0 0 0 0 0 0 2.3421 2.6491 1.2220 C 0 0 0 0 0 0 3.3675 2.4104 2.3027 C 0 0 0 0 0 0 1.3077 -0.5635 0.6983 N 0 0 0 0 0 0 0.0423 -0.1660 0.3257 C 0 0 0 0 0 0 -0.8898 -0.9242 0.5846 O 0 0 0 0 0 0 -4.6426 3.7635 0.6551 H 0 0 0 0 0 0 -3.0411 3.2914 2.5001 H 0 0 0 0 0 0 -0.9658 2.0181 2.0544 H 0 0 0 0 0 0 -2.0971 1.6673 -2.1111 H 0 0 0 0 0 0 -4.1634 2.9472 -1.6464 H 0 0 0 0 0 0 0.5978 3.2758 -0.3819 H 0 0 0 0 0 0 3.5760 1.5937 -1.8414 H 0 0 0 0 0 0 4.6800 2.2671 -0.6982 H 0 0 0 0 0 0 4.6731 0.4308 0.6482 H 0 0 0 0 0 0 3.9527 -0.4270 -0.6601 H 0 0 0 0 0 0 3.2316 2.8741 3.2772 H 0 0 0 0 0 0 4.4127 2.2696 2.0377 H 0 0 0 0 0 0 1.3195 -1.5034 1.0648 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 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 21 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 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 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 18 19 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 21 22 2 0 0 0 M END > ZINC01664448 > 11_R_10_18_13_12 > 15_R_20_17_14_16 > 159.035 > 6.93971e-05 > 1 > 11_R_10_18_13_12 > 15_R_20_17_14_16 > 11_R_10_18_13_12 > 15_R_20_17_14_16 > ZINC01664448-803 $$$$ ZINC01665208 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.0216 -2.7174 -3.2952 C 0 0 0 0 0 0 4.5582 -3.2236 -2.0655 C 0 0 0 0 0 0 3.3060 -2.8192 -1.5637 C 0 0 0 0 0 0 2.5126 -1.9064 -2.2899 C 0 0 0 0 0 0 2.9799 -1.4009 -3.5216 C 0 0 0 0 0 0 4.2323 -1.8059 -4.0228 C 0 0 0 0 0 0 1.1663 -1.4691 -1.7428 C 0 0 0 0 0 0 1.2940 -0.4022 -0.6329 C 0 0 1 0 0 0 1.9516 -0.8194 0.1338 H 0 0 0 0 0 0 1.9354 0.9144 -1.0816 C 0 0 0 0 0 0 1.6031 1.8836 0.0518 C 0 0 0 0 0 0 0.1819 1.5080 0.4869 C 0 0 0 0 0 0 -0.0206 0.0316 0.0686 C 0 0 2 0 0 0 -0.4219 -0.8849 1.2233 C 0 0 0 0 0 0 0.2546 -1.1090 2.2230 O 0 0 0 0 0 0 -1.6185 -1.3866 0.9533 N 0 0 0 0 0 0 -2.1040 -0.9532 -0.2059 C 0 0 0 0 0 0 -3.1848 -1.2591 -0.6921 O 0 0 0 0 0 0 -1.2102 -0.1273 -0.7550 N 0 0 0 0 0 0 5.9824 -3.0278 -3.6797 H 0 0 0 0 0 0 5.1637 -3.9221 -1.5062 H 0 0 0 0 0 0 2.9586 -3.2101 -0.6178 H 0 0 0 0 0 0 2.3828 -0.6989 -4.0854 H 0 0 0 0 0 0 4.5880 -1.4169 -4.9658 H 0 0 0 0 0 0 0.6534 -2.3504 -1.3554 H 0 0 0 0 0 0 0.5523 -1.0975 -2.5639 H 0 0 0 0 0 0 3.0100 0.8207 -1.2464 H 0 0 0 0 0 0 1.4842 1.2582 -2.0133 H 0 0 0 0 0 0 1.6880 2.9281 -0.2503 H 0 0 0 0 0 0 2.2943 1.7237 0.8811 H 0 0 0 0 0 0 -0.5365 2.1570 -0.0156 H 0 0 0 0 0 0 0.0511 1.6677 1.5591 H 0 0 0 0 0 0 -2.1080 -2.0214 1.5598 H 0 0 0 0 0 0 -1.3516 0.3362 -1.6380 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 M END > ZINC01665208 > 8_R_13_7_10_9 > 13_R_19_14_8_12 > 5.58919 > 0.00014537 > 1 > 8_R_13_7_10_9 > 13_R_19_14_8_12 > 8_R_13_7_10_9 > 13_R_19_14_8_12 > ZINC01665208-804 $$$$ ZINC01670955 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.6063 1.2941 0.2196 C 0 0 0 0 0 0 -1.7869 2.1329 1.3115 S 0 0 0 0 0 0 -1.5308 3.8806 1.1281 C 0 0 0 0 0 0 -1.0782 4.4071 -0.1003 C 0 0 0 0 0 0 -0.8958 5.7950 -0.2526 C 0 0 0 0 0 0 -1.1737 6.6616 0.8209 C 0 0 0 0 0 0 -1.6298 6.1405 2.0468 C 0 0 0 0 0 0 -1.8007 4.7482 2.2136 C 0 0 0 0 0 0 -2.2482 4.2219 3.3702 N 0 0 0 0 0 0 -2.0062 4.4780 4.6682 C 0 0 0 0 0 0 -2.5260 3.6328 5.6788 C 0 0 0 0 0 0 -2.1891 3.9959 7.0093 C 0 0 0 0 0 0 -2.7949 3.0475 7.8013 N 0 0 0 0 0 0 -2.7262 3.0538 8.8069 H 0 0 0 0 0 0 -3.4408 2.1895 6.9412 C 0 0 0 0 0 0 -3.3152 2.4865 5.6742 N 0 0 0 0 0 0 -1.4297 5.0530 7.4011 N 0 0 0 0 0 0 -1.0052 5.7530 6.3441 C 0 0 0 0 0 0 -1.2409 5.5312 5.0461 N 0 0 0 0 0 0 -0.6225 0.2208 0.4094 H 0 0 0 0 0 0 0.4050 1.6596 0.3991 H 0 0 0 0 0 0 -0.8609 1.4564 -0.8275 H 0 0 0 0 0 0 -0.8791 3.7568 -0.9370 H 0 0 0 0 0 0 -0.5506 6.1952 -1.1950 H 0 0 0 0 0 0 -1.0416 7.7278 0.7068 H 0 0 0 0 0 0 -1.8481 6.8169 2.8601 H 0 0 0 0 0 0 -2.6762 3.3115 3.2486 H 0 0 0 0 0 0 -4.0097 1.3334 7.2797 H 0 0 0 0 0 0 -0.3873 6.6124 6.5659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC01670955 > -10.3138 > 0.000102154 > 1 > ZINC01670955-805 $$$$ ZINC01672614 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.0757 5.5599 1.5117 C 0 0 0 0 0 0 2.1382 4.1166 1.4003 C 0 0 0 0 0 0 1.5130 3.5204 0.3680 C 0 0 0 0 0 0 0.8146 4.3016 -0.5662 N 0 0 0 0 0 0 0.3494 3.8294 -1.3250 H 0 0 0 0 0 0 0.7117 5.6465 -0.5242 C 0 0 0 0 0 0 0.0789 6.2517 -1.3825 O 0 0 0 0 0 0 1.3987 6.2883 0.5982 C 0 0 0 0 0 0 1.4853 2.0177 0.1233 C 0 0 1 0 0 0 1.9883 1.5331 0.9622 H 0 0 0 0 0 0 0.0441 1.4790 0.1007 C 0 0 0 0 0 0 0.0226 -0.0468 -0.0303 C 0 0 0 0 0 0 0.8744 -0.5439 -1.1849 C 0 0 0 0 0 0 0.6141 -1.8189 -1.7305 C 0 0 0 0 0 0 1.3930 -2.3088 -2.7969 C 0 0 0 0 0 0 2.4362 -1.5254 -3.3204 C 0 0 0 0 0 0 2.7019 -0.2540 -2.7789 C 0 0 0 0 0 0 1.9280 0.2451 -1.7103 C 0 0 0 0 0 0 2.2505 1.6296 -1.1616 C 0 0 0 0 0 0 1.1444 -3.5396 -3.3277 O 0 0 0 0 0 0 2.5742 6.0575 2.3305 H 0 0 0 0 0 0 2.6781 3.5345 2.1344 H 0 0 0 0 0 0 1.3557 7.3638 0.6864 H 0 0 0 0 0 0 -0.5024 1.9098 -0.7391 H 0 0 0 0 0 0 -0.4896 1.7778 1.0039 H 0 0 0 0 0 0 0.3966 -0.5036 0.8868 H 0 0 0 0 0 0 -1.0048 -0.3908 -0.1560 H 0 0 0 0 0 0 -0.1869 -2.4177 -1.3233 H 0 0 0 0 0 0 3.0335 -1.9006 -4.1386 H 0 0 0 0 0 0 3.5059 0.3382 -3.1908 H 0 0 0 0 0 0 3.3243 1.7067 -0.9858 H 0 0 0 0 0 0 2.0245 2.3345 -1.9623 H 0 0 0 0 0 0 0.4244 -3.9896 -2.9152 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01672614 > 9_S_3_19_11_10 > -4.8597 > 0.000137852 > 1 > 9_S_3_19_11_10 > 9_S_3_19_11_10 > ZINC01672614-806 $$$$ ZINC01672614 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2108 5.4083 1.6337 C 0 0 0 0 0 0 2.1809 4.0252 1.3885 C 0 0 0 0 0 0 1.4544 3.5565 0.2777 C 0 0 0 0 0 0 0.7882 4.3826 -0.5548 N 0 0 0 0 0 0 0.2128 7.4229 -0.9434 H 0 0 0 0 0 0 0.8180 5.7042 -0.3183 C 0 0 0 0 0 0 0.1391 6.5133 -1.1726 O 0 0 0 0 0 0 1.5158 6.2669 0.7635 C 0 0 0 0 0 0 1.3810 2.0703 -0.0412 C 0 0 1 0 0 0 1.9453 1.5493 0.7333 H 0 0 0 0 0 0 -0.0532 1.5272 0.0154 C 0 0 0 0 0 0 -0.0809 -0.0009 -0.1341 C 0 0 0 0 0 0 0.8416 -0.5322 -1.2237 C 0 0 0 0 0 0 0.6914 -1.8692 -1.6487 C 0 0 0 0 0 0 1.5378 -2.4015 -2.6409 C 0 0 0 0 0 0 2.5401 -1.5984 -3.2125 C 0 0 0 0 0 0 2.6967 -0.2639 -2.7942 C 0 0 0 0 0 0 1.8548 0.2762 -1.7996 C 0 0 0 0 0 0 2.0432 1.7293 -1.3859 C 0 0 0 0 0 0 1.3940 -3.6931 -3.0530 O 0 0 0 0 0 0 2.7582 5.8051 2.4760 H 0 0 0 0 0 0 2.7059 3.3428 2.0409 H 0 0 0 0 0 0 1.5284 7.3318 0.9375 H 0 0 0 0 0 0 -0.6315 1.9833 -0.7896 H 0 0 0 0 0 0 -0.5397 1.8188 0.9464 H 0 0 0 0 0 0 0.2243 -0.4614 0.8062 H 0 0 0 0 0 0 -1.1023 -0.3321 -0.3257 H 0 0 0 0 0 0 -0.0779 -2.4832 -1.2046 H 0 0 0 0 0 0 3.1877 -2.0055 -3.9751 H 0 0 0 0 0 0 3.4657 0.3457 -3.2456 H 0 0 0 0 0 0 3.1059 1.9699 -1.3457 H 0 0 0 0 0 0 1.6136 2.3491 -2.1743 H 0 0 0 0 0 0 0.6810 -4.1449 -2.6306 H 0 0 0 0 0 0 1 21 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 22 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01672614 > 9_S_3_19_11_10 > -50.7426 > 7.96435e-05 > 1 > 9_S_3_19_11_10 > 9_S_3_19_11_10 > ZINC01672614-807 $$$$ ZINC01674227 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.8538 4.3350 -0.6752 C 0 0 0 0 0 0 -4.4161 4.5819 -0.3339 C 0 0 0 0 0 0 -3.7344 5.8278 -0.2230 C 0 0 0 0 0 0 -2.4458 5.4923 0.0863 C 0 0 0 0 0 0 -2.4287 4.1040 0.1916 N 0 0 0 0 0 0 -3.6234 3.5484 -0.1005 N 0 0 0 0 0 0 -1.3086 3.3139 0.5619 C 0 0 0 0 0 0 -0.4299 3.7118 1.5196 C 0 0 0 0 0 0 0.7076 2.8765 1.9018 C 0 0 0 0 0 0 1.5492 3.1761 2.7402 O 0 0 0 0 0 0 0.7668 1.7029 1.2301 N 0 0 0 0 0 0 1.5279 1.0771 1.4472 H 0 0 0 0 0 0 -0.1256 1.2449 0.2768 N 0 0 0 0 0 0 -1.1254 2.0006 -0.0408 C 0 0 0 0 0 0 -1.2951 6.3775 0.2473 C 0 0 0 0 0 0 -0.1363 6.2150 -0.5436 C 0 0 0 0 0 0 0.9680 7.0743 -0.3814 C 0 0 0 0 0 0 0.9179 8.1121 0.5685 C 0 0 0 0 0 0 -0.2386 8.2912 1.3513 C 0 0 0 0 0 0 -1.3406 7.4293 1.1868 C 0 0 0 0 0 0 -6.3552 3.7871 0.1227 H 0 0 0 0 0 0 -6.3911 5.2710 -0.8254 H 0 0 0 0 0 0 -5.9425 3.7486 -1.5896 H 0 0 0 0 0 0 -4.1256 6.8222 -0.3756 H 0 0 0 0 0 0 -0.5538 4.6501 2.0360 H 0 0 0 0 0 0 -1.8739 1.6960 -0.7734 H 0 0 0 0 0 0 -0.0942 5.4215 -1.2754 H 0 0 0 0 0 0 1.8533 6.9368 -0.9854 H 0 0 0 0 0 0 1.7651 8.7710 0.6956 H 0 0 0 0 0 0 -0.2802 9.0885 2.0793 H 0 0 0 0 0 0 -2.2253 7.5686 1.7913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01674227 > 22.3213 > 0.000117402 > 1 > ZINC01674227-808 $$$$ ZINC01674227 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.8890 4.3344 -0.6041 C 0 0 0 0 0 0 -4.4473 4.6004 -0.2948 C 0 0 0 0 0 0 -3.7660 5.8465 -0.2424 C 0 0 0 0 0 0 -2.4778 5.5097 0.0636 C 0 0 0 0 0 0 -2.4341 4.1296 0.2141 N 0 0 0 0 0 0 -3.6467 3.5839 -0.0257 N 0 0 0 0 0 0 -1.3534 3.2906 0.5705 C 0 0 0 0 0 0 -0.5167 3.6001 1.6614 C 0 0 0 0 0 0 0.5475 2.7206 1.9336 C 0 0 0 0 0 0 1.3920 2.9792 2.9683 O 0 0 0 0 0 0 0.7728 1.6147 1.1901 N 0 0 0 0 0 0 1.1626 3.7528 3.4539 H 0 0 0 0 0 0 -0.0282 1.3079 0.1617 N 0 0 0 0 0 0 -1.0743 2.1096 -0.1483 C 0 0 0 0 0 0 -1.3156 6.3776 0.2319 C 0 0 0 0 0 0 -0.1061 6.1231 -0.4526 C 0 0 0 0 0 0 1.0101 6.9632 -0.2731 C 0 0 0 0 0 0 0.9235 8.0738 0.5874 C 0 0 0 0 0 0 -0.2813 8.3444 1.2635 C 0 0 0 0 0 0 -1.3950 7.5008 1.0827 C 0 0 0 0 0 0 -6.3810 3.8340 0.2300 H 0 0 0 0 0 0 -6.4286 5.2599 -0.8035 H 0 0 0 0 0 0 -5.9879 3.6949 -1.4812 H 0 0 0 0 0 0 -4.1577 6.8365 -0.4205 H 0 0 0 0 0 0 -0.6910 4.4823 2.2565 H 0 0 0 0 0 0 -1.6759 1.8109 -0.9942 H 0 0 0 0 0 0 -0.0322 5.2780 -1.1223 H 0 0 0 0 0 0 1.9311 6.7574 -0.8000 H 0 0 0 0 0 0 1.7784 8.7214 0.7228 H 0 0 0 0 0 0 -0.3524 9.2007 1.9189 H 0 0 0 0 0 0 -2.3172 7.7133 1.6044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01674227 > 5.16807 > 9.40225e-05 > 1 > ZINC01674227-809 $$$$ ZINC01675227 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.1892 2.8970 -0.3752 C 0 0 0 0 0 0 2.9315 3.9006 0.4612 S 0 0 0 0 0 0 1.3734 3.1456 0.0981 C 0 0 0 0 0 0 0.1431 3.6653 0.5566 C 0 0 0 0 0 0 -0.9951 2.9157 0.1605 C 0 0 0 0 0 0 -0.9999 1.7834 -0.5989 N 0 0 0 0 0 0 0.2341 1.4432 -0.9441 C 0 0 0 0 0 0 1.3906 2.0226 -0.6549 N 0 0 0 0 0 0 0.3265 0.3290 -1.7106 N 0 0 0 0 0 0 -2.0819 3.5833 0.7109 N 0 0 0 0 0 0 -1.5408 4.6406 1.3532 C 0 0 0 0 0 0 -0.2152 4.7670 1.3184 N 0 0 0 0 0 0 -3.4857 3.2376 0.5739 C 0 0 0 0 0 0 -4.2860 3.6174 1.8072 C 0 0 0 0 0 0 -4.1558 2.8616 2.9910 C 0 0 0 0 0 0 -4.8830 3.2204 4.1424 C 0 0 0 0 0 0 -5.7426 4.3355 4.1135 C 0 0 0 0 0 0 -5.8753 5.0917 2.9328 C 0 0 0 0 0 0 -5.1481 4.7339 1.7808 C 0 0 0 0 0 0 4.1653 1.8729 -0.0024 H 0 0 0 0 0 0 4.0048 2.8784 -1.4494 H 0 0 0 0 0 0 5.1819 3.3095 -0.1986 H 0 0 0 0 0 0 1.2381 -0.0748 -1.8537 H 0 0 0 0 0 0 -0.4910 -0.2503 -1.8119 H 0 0 0 0 0 0 -2.1539 5.3600 1.8797 H 0 0 0 0 0 0 -3.8803 3.7332 -0.3138 H 0 0 0 0 0 0 -3.5724 2.1631 0.4031 H 0 0 0 0 0 0 -3.4951 2.0066 3.0194 H 0 0 0 0 0 0 -4.7813 2.6402 5.0483 H 0 0 0 0 0 0 -6.3010 4.6101 4.9970 H 0 0 0 0 0 0 -6.5361 5.9464 2.9113 H 0 0 0 0 0 0 -5.2559 5.3208 0.8798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01675227 > -77.3388 > 9.47325e-05 > 1 > ZINC01675227-810 $$$$ ZINC01676880 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.9145 2.7747 0.3051 C 0 0 0 0 0 0 1.2609 1.7347 -0.3838 C 0 0 0 0 0 0 -0.1389 1.7613 -0.5359 C 0 0 0 0 0 0 -0.8894 2.8287 -0.0001 C 0 0 0 0 0 0 -0.2322 3.8690 0.6902 C 0 0 0 0 0 0 1.1678 3.8413 0.8423 C 0 0 0 0 0 0 -2.3971 2.8627 -0.1832 C 0 0 0 0 0 0 -2.7780 3.2003 -1.5447 N 0 0 0 0 0 0 -2.0899 3.9784 -2.4530 C 0 0 0 0 0 0 -2.6810 4.1429 -3.6062 N 0 0 0 0 0 0 -3.8722 3.4366 -3.4775 C 0 0 0 0 0 0 -3.9504 2.8456 -2.1871 C 0 0 0 0 0 0 -4.9741 2.0889 -1.6995 N 0 0 0 0 0 0 -5.9358 1.9559 -2.6050 C 0 0 0 0 0 0 -6.0046 2.4369 -3.8423 N 0 0 0 0 0 0 -4.9842 3.1936 -4.3267 C 0 0 0 0 0 0 -5.0448 3.6936 -5.5816 N 0 0 0 0 0 0 -6.2921 4.1813 -6.1554 C 0 0 0 0 0 0 -5.6340 2.9439 -6.6832 C 0 0 0 0 0 0 -7.0057 1.2171 -2.2063 N 0 0 0 0 0 0 2.9884 2.7532 0.4229 H 0 0 0 0 0 0 1.8333 0.9159 -0.7956 H 0 0 0 0 0 0 -0.6365 0.9631 -1.0687 H 0 0 0 0 0 0 -0.7971 4.6916 1.1049 H 0 0 0 0 0 0 1.6698 4.6378 1.3725 H 0 0 0 0 0 0 -2.8132 1.8856 0.0675 H 0 0 0 0 0 0 -2.8547 3.5853 0.4931 H 0 0 0 0 0 0 -1.1254 4.4195 -2.2362 H 0 0 0 0 0 0 -7.1961 4.0716 -5.5586 H 0 0 0 0 0 0 -6.2300 5.0920 -6.7471 H 0 0 0 0 0 0 -5.1179 3.0010 -7.6392 H 0 0 0 0 0 0 -6.0841 1.9801 -6.4511 H 0 0 0 0 0 0 -7.6915 0.9458 -2.8927 H 0 0 0 0 0 0 -6.9409 0.7014 -1.3429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01676880 > -25.3275 > 0.000153441 > 1 > ZINC01676880-811 $$$$ ZINC01680632 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7989 -5.1781 -2.6828 C 0 0 0 0 0 0 1.3003 -4.0053 -1.9055 C 0 0 0 0 0 0 1.3027 -2.6643 -2.2073 C 0 0 0 0 0 0 0.6934 -2.0388 -1.0791 C 0 0 0 0 0 0 0.5982 -0.6567 -1.1877 C 0 0 0 0 0 0 1.0482 0.0065 -2.2706 N 0 0 0 0 0 0 1.5966 -0.7103 -3.2508 C 0 0 0 0 0 0 1.7622 -2.0309 -3.3027 N 0 0 0 0 0 0 0.0432 0.0482 -0.1885 N 0 0 0 0 0 0 -0.1866 1.4789 -0.1429 C 0 0 0 0 0 0 -0.8070 1.9174 1.1674 C 0 0 0 0 0 0 -2.0805 2.5224 1.1846 C 0 0 0 0 0 0 -2.6562 2.9231 2.4065 C 0 0 0 0 0 0 -1.9605 2.7190 3.6142 C 0 0 0 0 0 0 -0.6889 2.1133 3.6002 C 0 0 0 0 0 0 -0.1135 1.7126 2.3785 C 0 0 0 0 0 0 0.3296 -2.9159 -0.1282 N 0 0 0 0 0 0 0.7115 -4.1005 -0.6604 N 0 0 0 0 0 0 0.5629 -4.9684 -0.1601 H 0 0 0 0 0 0 2.5776 -5.7084 -2.1346 H 0 0 0 0 0 0 0.9906 -5.8768 -2.8985 H 0 0 0 0 0 0 2.2232 -4.8566 -3.6351 H 0 0 0 0 0 0 1.9489 -0.1528 -4.1065 H 0 0 0 0 0 0 -0.3033 -0.5047 0.5835 H 0 0 0 0 0 0 0.7616 2.0010 -0.2805 H 0 0 0 0 0 0 -0.8270 1.7653 -0.9785 H 0 0 0 0 0 0 -2.6202 2.6786 0.2618 H 0 0 0 0 0 0 -3.6320 3.3865 2.4170 H 0 0 0 0 0 0 -2.4022 3.0266 4.5509 H 0 0 0 0 0 0 -0.1545 1.9563 4.5258 H 0 0 0 0 0 0 0.8624 1.2483 2.3680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC01680632 > -38.8685 > 6.99531e-05 > 1 > ZINC01680632-812 $$$$ ZINC01681105 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1201 2.8189 0.8707 C 0 0 0 0 0 0 1.1670 2.0954 -0.3356 C 0 0 0 0 0 0 -0.0195 1.5840 -0.8974 C 0 0 0 0 0 0 -1.2659 1.7960 -0.2641 C 0 0 0 0 0 0 -1.2993 2.5151 0.9558 C 0 0 0 0 0 0 -0.1127 3.0265 1.5173 C 0 0 0 0 0 0 -2.5042 1.2326 -0.8829 C 0 0 0 0 0 0 -2.4552 0.2763 -1.6576 O 0 0 0 0 0 0 -3.8061 1.8708 -0.5290 C 0 0 0 0 0 0 -3.9347 3.2714 -0.6909 C 0 0 0 0 0 0 -5.1485 3.9219 -0.4052 C 0 0 0 0 0 0 -6.2491 3.1720 0.0364 C 0 0 0 0 0 0 -6.1405 1.7789 0.2152 C 0 0 0 0 0 0 -4.9203 1.1126 -0.0684 C 0 0 0 0 0 0 -4.8334 -0.4038 0.1376 C 0 0 0 0 0 0 -5.9232 -0.9345 1.0809 C 0 0 0 0 0 0 -7.2885 -0.3457 0.7180 C 0 0 0 0 0 0 -7.2169 1.1052 0.6751 N 0 0 0 0 0 0 -7.4510 3.7718 0.2566 O 0 0 0 0 0 0 2.0303 3.2100 1.3024 H 0 0 0 0 0 0 2.1135 1.9299 -0.8301 H 0 0 0 0 0 0 0.0295 1.0262 -1.8229 H 0 0 0 0 0 0 -2.2330 2.6764 1.4763 H 0 0 0 0 0 0 -0.1479 3.5756 2.4474 H 0 0 0 0 0 0 -3.0990 3.8565 -1.0497 H 0 0 0 0 0 0 -5.2432 4.9888 -0.5451 H 0 0 0 0 0 0 -4.9322 -0.8787 -0.8393 H 0 0 0 0 0 0 -3.8596 -0.6903 0.5347 H 0 0 0 0 0 0 -5.9514 -2.0244 1.0581 H 0 0 0 0 0 0 -5.6783 -0.6523 2.1058 H 0 0 0 0 0 0 -7.6112 -0.7135 -0.2574 H 0 0 0 0 0 0 -8.0422 -0.6557 1.4430 H 0 0 0 0 0 0 -7.7889 1.5965 1.3475 H 0 0 0 0 0 0 -8.0999 3.0825 0.2567 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01681105 > 14.3933 > 0.000146471 > 1 > ZINC01681105-813 $$$$ ZINC01690480 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.8213 -0.0555 1.0052 C 0 0 0 0 0 0 -0.7025 1.4443 1.2252 C 0 0 0 0 0 0 -0.1089 1.8981 2.2030 O 0 0 0 0 0 0 -1.3100 2.1531 0.2499 O 0 0 0 0 0 0 -1.2953 3.5274 0.2654 C 0 0 0 0 0 0 -0.0783 4.2586 0.2102 C 0 0 0 0 0 0 -0.0806 5.6709 0.1969 C 0 0 0 0 0 0 -1.3172 6.3377 0.2288 C 0 0 0 0 0 0 -2.5178 5.6218 0.2706 C 0 0 0 0 0 0 -2.5300 4.2161 0.2849 C 0 0 0 0 0 0 -3.7202 6.5496 0.2951 C 0 0 0 0 0 0 -3.0248 7.8991 0.2612 C 0 0 0 0 0 0 -1.6336 7.7595 0.2232 C 0 0 0 0 0 0 -0.7965 8.8879 0.1868 C 0 0 0 0 0 0 -1.3927 10.1683 0.1898 C 0 0 0 0 0 0 -2.8009 10.3078 0.2294 C 0 0 0 0 0 0 -3.6328 9.1666 0.2648 C 0 0 0 0 0 0 -3.3486 11.5297 0.2330 N 0 0 0 0 0 0 -0.3032 -0.5954 1.7975 H 0 0 0 0 0 0 -1.8690 -0.3542 1.0076 H 0 0 0 0 0 0 -0.3793 -0.3319 0.0485 H 0 0 0 0 0 0 0.8646 3.7322 0.1854 H 0 0 0 0 0 0 0.8455 6.2249 0.1630 H 0 0 0 0 0 0 -3.4627 3.6727 0.3129 H 0 0 0 0 0 0 -4.3029 6.4243 1.2079 H 0 0 0 0 0 0 -4.3543 6.4057 -0.5800 H 0 0 0 0 0 0 0.2770 8.7789 0.1570 H 0 0 0 0 0 0 -0.7574 11.0410 0.1606 H 0 0 0 0 0 0 -4.7087 9.2544 0.2931 H 0 0 0 0 0 0 -4.3410 11.6585 0.3646 H 0 0 0 0 0 0 -2.7772 12.3583 0.3104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01690480 > 16.2503 > 0.000135858 > 1 > ZINC01690480-814 $$$$ ZINC01693100 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1276 1.4191 0.6703 C 0 0 0 0 0 0 -0.2223 -0.1962 -0.1606 S 0 0 0 0 0 0 0.3986 -1.2221 0.6858 O 0 0 0 0 0 0 -1.5719 -0.3682 -0.7099 O 0 0 0 0 0 0 0.7952 -0.0007 -1.5349 N 0 0 0 0 0 0 2.1154 0.2492 -1.6249 C 0 0 0 0 0 0 2.9730 0.2085 -0.4934 C 0 0 0 0 0 0 4.3530 0.4808 -0.6170 C 0 0 0 0 0 0 4.8635 0.7924 -1.8877 C 0 0 0 0 0 0 4.0259 0.8279 -3.0060 C 0 0 0 0 0 0 2.6509 0.5575 -2.8980 C 0 0 0 0 0 0 4.7952 1.1800 -4.2678 C 0 0 0 0 0 0 6.1944 1.3408 -3.6993 C 0 0 0 0 0 0 6.2175 1.1122 -2.3192 C 0 0 0 0 0 0 7.4163 1.2078 -1.5908 C 0 0 0 0 0 0 8.6000 1.5413 -2.2862 C 0 0 0 0 0 0 8.5743 1.7725 -3.6824 C 0 0 0 0 0 0 7.3645 1.6735 -4.4046 C 0 0 0 0 0 0 0.8964 1.6106 0.9795 H 0 0 0 0 0 0 -0.4698 2.1910 -0.0146 H 0 0 0 0 0 0 -0.7756 1.3876 1.5438 H 0 0 0 0 0 0 0.3109 -0.1631 -2.4033 H 0 0 0 0 0 0 2.5916 -0.0469 0.4835 H 0 0 0 0 0 0 5.0023 0.4437 0.2449 H 0 0 0 0 0 0 2.0252 0.5926 -3.7777 H 0 0 0 0 0 0 4.4356 2.1093 -4.7099 H 0 0 0 0 0 0 4.7535 0.3731 -4.9998 H 0 0 0 0 0 0 7.4314 1.0296 -0.5259 H 0 0 0 0 0 0 9.5328 1.6197 -1.7470 H 0 0 0 0 0 0 9.4881 2.0261 -4.2001 H 0 0 0 0 0 0 7.3405 1.8483 -5.4704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01693100 > -29.4264 > 0.000137831 > 1 > ZINC01693100-815 $$$$ ZINC01694609 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.6655 1.6055 -0.4275 C 0 0 0 0 0 0 -0.6661 0.1282 -0.0592 C 0 0 0 0 0 0 -1.1105 -0.2178 1.0314 O 0 0 0 0 0 0 -0.1796 -0.7083 -0.9924 N 0 0 0 0 0 0 -0.0439 -2.1241 -0.9476 C 0 0 0 0 0 0 -0.0225 -2.8696 0.2527 C 0 0 0 0 0 0 0.1349 -4.2655 0.2109 C 0 0 0 0 0 0 0.2801 -4.9360 -1.0186 C 0 0 0 0 0 0 0.2725 -4.2066 -2.2302 C 0 0 0 0 0 0 0.1140 -2.8006 -2.1760 C 0 0 0 0 0 0 0.4329 -4.9639 -3.4858 C 0 0 0 0 0 0 0.4393 -4.3490 -4.7628 C 0 0 0 0 0 0 0.5958 -5.1117 -5.9352 C 0 0 0 0 0 0 0.7486 -6.5053 -5.8517 C 0 0 0 0 0 0 0.7438 -7.1309 -4.5927 C 0 0 0 0 0 0 0.5869 -6.3707 -3.4105 C 0 0 0 0 0 0 0.5870 -7.0801 -2.0924 C 0 0 0 0 0 0 0.7201 -8.2996 -1.9941 O 0 0 0 0 0 0 0.4311 -6.3037 -0.9840 O 0 0 0 0 0 0 0.3455 1.9460 -0.6506 H 0 0 0 0 0 0 -1.3006 1.7850 -1.2948 H 0 0 0 0 0 0 -1.0482 2.2021 0.4015 H 0 0 0 0 0 0 0.0827 -0.2715 -1.8609 H 0 0 0 0 0 0 -0.1179 -2.3948 1.2180 H 0 0 0 0 0 0 0.1465 -4.8273 1.1336 H 0 0 0 0 0 0 0.1042 -2.2217 -3.0846 H 0 0 0 0 0 0 0.3243 -3.2831 -4.8740 H 0 0 0 0 0 0 0.5980 -4.6264 -6.9006 H 0 0 0 0 0 0 0.8688 -7.0947 -6.7497 H 0 0 0 0 0 0 0.8614 -8.2046 -4.5367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC01694609 > 11.2743 > 0.00013293 > 1 > ZINC01694609-816 $$$$ ZINC01701578 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.6329 2.4021 0.2046 C 0 0 0 0 0 0 0.0061 1.7638 -0.2815 S 0 0 0 0 0 0 0.0500 -0.0075 -0.1464 C 0 0 0 0 0 0 1.2858 -0.6959 -0.1873 C 0 0 0 0 0 0 1.2772 -2.0986 -0.0904 C 0 0 0 0 0 0 0.0738 -2.7994 0.0404 C 0 0 0 0 0 0 -1.1647 -2.1394 0.0801 C 0 0 0 0 0 0 -1.1688 -0.7309 -0.0141 C 0 0 0 0 0 0 -2.3369 -0.0755 0.0243 N 0 0 0 0 0 0 0.3517 -4.2477 0.1198 C 0 0 0 0 0 0 -0.4603 -5.1645 0.2368 O 0 0 0 0 0 0 1.8240 -4.3479 0.0237 C 0 0 0 0 0 0 2.3706 -3.0653 -0.1019 C 0 0 0 0 0 0 3.7614 -2.8847 -0.2122 C 0 0 0 0 0 0 4.5904 -4.0292 -0.1927 C 0 0 0 0 0 0 4.0328 -5.3247 -0.0653 C 0 0 0 0 0 0 2.6347 -5.4965 0.0448 C 0 0 0 0 0 0 1.9190 2.0146 1.1827 H 0 0 0 0 0 0 2.3931 2.1232 -0.5247 H 0 0 0 0 0 0 1.6024 3.4902 0.2623 H 0 0 0 0 0 0 2.2206 -0.1712 -0.2982 H 0 0 0 0 0 0 -2.0780 -2.7071 0.1859 H 0 0 0 0 0 0 -2.3022 0.9140 -0.1905 H 0 0 0 0 0 0 -3.1975 -0.5462 -0.2094 H 0 0 0 0 0 0 4.1867 -1.8966 -0.3096 H 0 0 0 0 0 0 5.6617 -3.9148 -0.2760 H 0 0 0 0 0 0 4.6814 -6.1891 -0.0522 H 0 0 0 0 0 0 2.1948 -6.4791 0.1424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01701578 > 26.1198 > 0.000128563 > 1 > ZINC01701578-817 $$$$ ZINC01701593 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0396 1.0762 -0.0038 C 0 0 0 0 0 0 -0.8423 1.7032 1.5047 S 0 0 0 0 0 0 -0.1386 1.1114 2.6509 O 0 0 0 0 0 0 -0.9454 3.1627 1.3692 O 0 0 0 0 0 0 -2.4904 1.0126 1.4372 C 0 0 0 0 0 0 -3.5182 1.7255 0.7746 C 0 0 0 0 0 0 -4.8151 1.1730 0.6738 C 0 0 0 0 0 0 -5.0414 -0.0957 1.2392 C 0 0 0 0 0 0 -4.0191 -0.8008 1.8865 C 0 0 0 0 0 0 -2.7250 -0.2629 1.9944 C 0 0 0 0 0 0 -4.5635 -2.0673 2.3553 C 0 0 0 0 0 0 -3.9581 -3.1253 3.0551 C 0 0 0 0 0 0 -4.7445 -4.2518 3.3824 C 0 0 0 0 0 0 -6.1101 -4.3098 3.0138 C 0 0 0 0 0 0 -6.7080 -3.2404 2.3105 C 0 0 0 0 0 0 -5.9128 -2.1259 1.9917 C 0 0 0 0 0 0 -6.3463 -0.8747 1.2483 C 0 0 0 0 0 0 -6.8403 -5.3854 3.3337 N 0 0 0 0 0 0 -0.0286 -0.0109 0.0284 H 0 0 0 0 0 0 0.9783 1.4593 -0.0295 H 0 0 0 0 0 0 -0.5933 1.4287 -0.8708 H 0 0 0 0 0 0 -3.3033 2.6977 0.3539 H 0 0 0 0 0 0 -5.6095 1.7113 0.1771 H 0 0 0 0 0 0 -1.9304 -0.7994 2.4921 H 0 0 0 0 0 0 -2.9170 -3.0792 3.3372 H 0 0 0 0 0 0 -4.2878 -5.0704 3.9189 H 0 0 0 0 0 0 -7.7478 -3.2690 2.0203 H 0 0 0 0 0 0 -7.1272 -0.3401 1.7898 H 0 0 0 0 0 0 -6.6811 -1.1074 0.2372 H 0 0 0 0 0 0 -7.8401 -5.3965 3.1944 H 0 0 0 0 0 0 -6.4697 -6.1030 3.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01701593 > -10.522 > 0.000158206 > 1 > ZINC01701593-818 $$$$ ZINC01704273 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2474 -1.7347 1.8866 C 0 0 0 0 0 0 -0.7063 -0.7278 1.2221 C 0 0 0 0 0 0 -0.0292 -0.0724 -0.0423 C 0 0 1 0 0 0 0.9663 -0.4887 -0.2057 H 0 0 0 0 0 0 -0.8961 -0.6069 -1.1314 C 0 0 0 0 0 0 -0.8519 -0.4799 -2.5156 C 0 0 0 0 0 0 -1.7599 -1.0977 -3.2792 N 0 0 0 0 0 0 -2.6866 -1.8322 -2.6498 C 0 0 0 0 0 0 -2.8118 -2.0185 -1.3354 N 0 0 0 0 0 0 -1.8880 -1.3885 -0.6027 C 0 0 0 0 0 0 -1.8486 -1.4804 0.7582 O 0 0 0 0 0 0 0.0712 0.2458 -3.1439 N 0 0 0 0 0 0 0.0796 1.4522 -0.0416 C 0 0 0 0 0 0 -1.0157 2.2690 -0.4061 C 0 0 0 0 0 0 -0.8876 3.6713 -0.4084 C 0 0 0 0 0 0 0.3355 4.2677 -0.0481 C 0 0 0 0 0 0 1.4303 3.4607 0.3151 C 0 0 0 0 0 0 1.3025 2.0582 0.3175 C 0 0 0 0 0 0 -1.2322 0.2711 2.2709 C 0 0 0 0 0 0 1.1384 -1.2387 2.2725 H 0 0 0 0 0 0 -0.2362 -2.2463 2.7193 H 0 0 0 0 0 0 0.5707 -2.4988 1.1789 H 0 0 0 0 0 0 -3.4148 -2.3256 -3.2761 H 0 0 0 0 0 0 0.5154 0.9848 -2.6193 H 0 0 0 0 0 0 -0.1100 0.4449 -4.1149 H 0 0 0 0 0 0 -1.9618 1.8247 -0.6810 H 0 0 0 0 0 0 -1.7294 4.2895 -0.6856 H 0 0 0 0 0 0 0.4331 5.3439 -0.0490 H 0 0 0 0 0 0 2.3690 3.9185 0.5925 H 0 0 0 0 0 0 2.1498 1.4490 0.5982 H 0 0 0 0 0 0 -1.9890 0.9319 1.8486 H 0 0 0 0 0 0 -1.6960 -0.2488 3.1094 H 0 0 0 0 0 0 -0.4300 0.8920 2.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01704273 > 3_R_2_5_13_4 > -105.737 > 0.000114027 > 1 > 3_R_2_5_13_4 > 3_R_2_5_13_4 > ZINC01704273-819 $$$$ ZINC01706809 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0025 6.5970 -2.2899 C 0 0 0 0 0 0 2.6662 5.8760 -0.9948 C 0 0 0 0 0 0 2.2846 6.4890 0.0009 O 0 0 0 0 0 0 2.8311 4.5514 -1.0890 O 0 0 0 0 0 0 2.5655 3.7194 0.0320 C 0 0 1 0 0 0 2.7701 4.2253 0.9771 H 0 0 0 0 0 0 1.1523 3.1496 0.0361 C 0 0 0 0 0 0 -0.0549 3.8701 0.0860 C 0 0 0 0 0 0 -1.2682 3.1471 0.0944 C 0 0 0 0 0 0 -1.2619 1.7323 0.0580 C 0 0 0 0 0 0 -0.0428 1.0198 0.0151 C 0 0 0 0 0 0 1.1590 1.7503 0.0069 C 0 0 0 0 0 0 2.5441 1.3026 -0.0285 C 0 0 0 0 0 0 3.3696 2.4317 -0.0213 C 0 0 0 0 0 0 4.7698 2.3138 -0.0508 C 0 0 0 0 0 0 5.3321 1.0189 -0.0908 C 0 0 0 0 0 0 4.4982 -0.1252 -0.0983 C 0 0 0 0 0 0 3.0924 0.0086 -0.0674 C 0 0 0 0 0 0 6.6628 0.8721 -0.1205 N 0 0 0 0 0 0 4.0382 6.4061 -2.5692 H 0 0 0 0 0 0 2.3532 6.2492 -3.0928 H 0 0 0 0 0 0 2.8655 7.6716 -2.1714 H 0 0 0 0 0 0 -0.0506 4.9503 0.1192 H 0 0 0 0 0 0 -2.2079 3.6793 0.1308 H 0 0 0 0 0 0 -2.1977 1.1922 0.0654 H 0 0 0 0 0 0 -0.0338 -0.0599 -0.0097 H 0 0 0 0 0 0 5.3858 3.2007 -0.0440 H 0 0 0 0 0 0 4.9290 -1.1152 -0.1273 H 0 0 0 0 0 0 2.4549 -0.8626 -0.0736 H 0 0 0 0 0 0 7.0920 -0.0365 -0.2191 H 0 0 0 0 0 0 7.2810 1.6678 -0.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01706809 > 5_S_4_14_7_6 > 13.1699 > 8.09376e-05 > 1 > 5_S_4_14_7_6 > 5_S_4_14_7_6 > ZINC01706809-820 $$$$ ZINC01706810 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.0109 9.3588 1.0103 C 0 0 0 0 0 0 1.9678 9.0292 0.0469 N 0 0 0 0 0 0 1.8552 9.9666 -1.0663 C 0 0 0 0 0 0 1.3986 7.7970 0.0073 C 0 0 0 0 0 0 2.2084 6.6476 0.1695 C 0 0 0 0 0 0 1.6066 5.3795 0.1188 C 0 0 0 0 0 0 0.2296 5.2353 -0.0708 C 0 0 0 0 0 0 -0.5992 6.3597 -0.2222 C 0 0 0 0 0 0 -0.0079 7.6419 -0.1814 C 0 0 0 0 0 0 -0.7878 8.7288 -0.2703 N 0 0 0 0 0 0 -0.0853 3.8133 -0.0536 C 0 0 0 0 0 0 -1.3134 3.1424 -0.1914 C 0 0 0 0 0 0 -1.3190 1.7314 -0.1242 C 0 0 0 0 0 0 -0.1153 1.0147 0.0775 C 0 0 0 0 0 0 1.1132 1.6985 0.2144 C 0 0 0 0 0 0 1.1049 3.1039 0.1452 C 0 0 0 0 0 0 2.2996 4.0367 0.2551 C 0 0 2 0 0 0 2.9719 3.8795 -0.5895 H 0 0 0 0 0 0 2.9972 3.9007 1.4731 O 0 0 0 0 0 0 3.9955 9.1053 0.6153 H 0 0 0 0 0 0 3.0008 10.4239 1.2450 H 0 0 0 0 0 0 2.8660 8.8125 1.9438 H 0 0 0 0 0 0 1.3187 9.5235 -1.9074 H 0 0 0 0 0 0 1.3206 10.8661 -0.7596 H 0 0 0 0 0 0 2.8415 10.2627 -1.4259 H 0 0 0 0 0 0 3.2737 6.7262 0.3216 H 0 0 0 0 0 0 -1.6628 6.2374 -0.3596 H 0 0 0 0 0 0 -0.2409 9.5405 -0.0085 H 0 0 0 0 0 0 -1.6748 8.6767 0.2035 H 0 0 0 0 0 0 -2.2299 3.6934 -0.3428 H 0 0 0 0 0 0 -2.2515 1.1954 -0.2265 H 0 0 0 0 0 0 -0.1374 -0.0646 0.1269 H 0 0 0 0 0 0 2.0335 1.1543 0.3649 H 0 0 0 0 0 0 3.2590 2.9985 1.5581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 M END > ZINC01706810 > 17_S_19_6_16_18 > 17.5071 > 7.53061e-05 > 1 > 17_S_19_6_16_18 > 17_S_19_6_16_18 > ZINC01706810-821 $$$$ ZINC01711405 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0124 0.2520 4.8407 C 0 0 0 0 0 0 4.4367 0.8219 3.6126 O 0 0 0 0 0 0 4.0708 0.2476 2.4580 C 0 0 0 0 0 0 3.3578 -0.7533 2.4284 O 0 0 0 0 0 0 4.4925 0.8367 1.2754 N 0 0 0 0 0 0 3.9665 0.4145 -0.2963 S 0 0 0 0 0 0 4.4172 -0.9570 -0.5776 O 0 0 0 0 0 0 4.3852 1.5174 -1.1747 O 0 0 0 0 0 0 2.1587 0.4119 -0.2580 C 0 0 0 0 0 0 1.3355 -0.6305 -0.4644 C 0 0 0 0 0 0 -0.0262 -0.1232 -0.2770 C 0 0 0 0 0 0 -1.3045 -0.7092 -0.3494 C 0 0 0 0 0 0 -2.4469 0.0918 -0.1036 C 0 0 0 0 0 0 -2.3212 1.4691 0.2113 C 0 0 0 0 0 0 -1.0472 2.0748 0.2871 C 0 0 0 0 0 0 0.0433 1.2337 0.0371 C 0 0 0 0 0 0 1.3823 1.6110 0.0563 C 0 0 0 0 0 0 1.6802 2.9591 0.3410 C 0 0 0 0 0 0 0.6170 3.8575 0.6037 C 0 0 0 0 0 0 -0.7324 3.4208 0.5796 C 0 0 0 0 0 0 4.3787 -0.7706 4.9411 H 0 0 0 0 0 0 4.3983 0.8362 5.6758 H 0 0 0 0 0 0 2.9237 0.2389 4.9070 H 0 0 0 0 0 0 4.9514 1.7403 1.2793 H 0 0 0 0 0 0 1.6014 -1.6514 -0.6945 H 0 0 0 0 0 0 -1.4112 -1.7572 -0.5885 H 0 0 0 0 0 0 -3.4295 -0.3539 -0.1578 H 0 0 0 0 0 0 -3.2078 2.0589 0.3925 H 0 0 0 0 0 0 2.7027 3.3067 0.3494 H 0 0 0 0 0 0 0.8361 4.8930 0.8204 H 0 0 0 0 0 0 -1.5263 4.1253 0.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01711405 > 5.27135 > 6.3699e-05 > 1 > ZINC01711405-822 $$$$ ZINC01716254 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4477 6.8646 -6.1533 C 0 0 0 0 0 0 -0.6042 6.2155 -4.8200 C 0 0 0 0 0 0 -0.8747 4.8992 -4.5497 C 0 0 0 0 0 0 -0.9581 4.6225 -3.1540 C 0 0 0 0 0 0 -0.7507 5.7281 -2.3672 C 0 0 0 0 0 0 -0.4469 7.1389 -3.3489 S 0 0 0 0 0 0 -0.7669 5.8248 -0.8717 C 0 0 2 0 0 0 -0.5320 6.8452 -0.5651 H 0 0 0 0 0 0 0.2349 4.9401 -0.2856 N 0 0 0 0 0 0 -0.0326 3.6531 0.0080 C 0 0 0 0 0 0 1.0130 2.7199 0.1569 C 0 0 0 0 0 0 0.7165 1.3728 0.4432 C 0 0 0 0 0 0 -0.6223 0.9574 0.5836 C 0 0 0 0 0 0 -1.6682 1.8909 0.4413 C 0 0 0 0 0 0 -1.3789 3.2419 0.1528 C 0 0 0 0 0 0 -2.4808 4.2571 0.0266 C 0 0 0 0 0 0 -3.6572 3.9878 0.2654 O 0 0 0 0 0 0 -2.0812 5.4863 -0.3235 N 0 0 0 0 0 0 -1.1922 7.6490 -6.2907 H 0 0 0 0 0 0 0.5400 7.3160 -6.2496 H 0 0 0 0 0 0 -0.5674 6.1423 -6.9610 H 0 0 0 0 0 0 -1.0148 4.1300 -5.2956 H 0 0 0 0 0 0 -1.1631 3.6321 -2.7744 H 0 0 0 0 0 0 1.1963 5.1732 -0.4899 H 0 0 0 0 0 0 2.0430 3.0265 0.0494 H 0 0 0 0 0 0 1.5179 0.6574 0.5559 H 0 0 0 0 0 0 -0.8484 -0.0757 0.8062 H 0 0 0 0 0 0 -2.6952 1.5744 0.5593 H 0 0 0 0 0 0 -2.8018 6.1872 -0.3777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC01716254 > 7_R_18_9_5_8 > -22.9098 > 9.14504e-05 > 1 > 7_R_18_9_5_8 > 7_R_18_9_5_8 > ZINC01716254-823 $$$$ ZINC01718156 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.0212 -2.2878 0.1771 C 0 0 0 0 0 0 -0.2467 -2.5545 0.7254 C 0 0 0 0 0 0 -1.2462 -1.5646 0.6862 C 0 0 0 0 0 0 -0.9853 -0.3112 0.0997 C 0 0 0 0 0 0 0.2894 -0.0337 -0.4627 C 0 0 0 0 0 0 1.2859 -1.0354 -0.4104 C 0 0 0 0 0 0 0.5775 1.1597 -1.0406 N 0 0 0 0 0 0 -0.3750 1.9188 -1.8473 C 0 0 0 0 0 0 -0.7278 3.2612 -1.1805 C 0 0 0 0 0 0 0.4661 4.0261 -0.7986 N 0 0 0 0 0 0 1.4759 3.2532 -0.0677 C 0 0 0 0 0 0 1.7980 1.9052 -0.7450 C 0 0 0 0 0 0 0.4298 5.3751 -0.7541 C 0 0 0 0 0 0 0.5307 6.0511 0.4803 C 0 0 0 0 0 0 0.4742 7.4598 0.5123 C 0 0 0 0 0 0 0.2415 7.5527 -1.8490 C 0 0 0 0 0 0 0.2923 6.1448 -1.9431 C 0 0 0 0 0 0 0.2326 5.5423 -3.1431 N 0 0 0 0 0 0 -1.9645 0.6275 0.1122 F 0 0 0 0 0 0 1.7907 -3.0464 0.2013 H 0 0 0 0 0 0 -0.4528 -3.5155 1.1754 H 0 0 0 0 0 0 -2.2191 -1.7611 1.1113 H 0 0 0 0 0 0 2.2598 -0.8583 -0.8416 H 0 0 0 0 0 0 0.0760 2.1012 -2.8235 H 0 0 0 0 0 0 -1.2785 1.3409 -2.0473 H 0 0 0 0 0 0 -1.3141 3.0692 -0.2805 H 0 0 0 0 0 0 -1.3747 3.8386 -1.8425 H 0 0 0 0 0 0 1.1059 3.0624 0.9411 H 0 0 0 0 0 0 2.3947 3.8322 0.0378 H 0 0 0 0 0 0 2.4659 1.3308 -0.1013 H 0 0 0 0 0 0 2.3382 2.0736 -1.6778 H 0 0 0 0 0 0 0.6278 5.4875 1.3977 H 0 0 0 0 0 0 0.5331 8.0412 1.4247 H 0 0 0 0 0 0 0.1308 8.2092 -2.7017 H 0 0 0 0 0 0 0.4341 4.5466 -3.1363 H 0 0 0 0 0 0 0.4716 6.0134 -4.0047 H 0 0 0 0 0 0 0.3310 8.1535 -0.6407 N 0 3 0 0 0 0 0.2869 9.1754 -0.6013 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 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 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 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 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 37 2 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01718156 > 70.9481 > 0.000112902 > 1 > ZINC01718156-824 $$$$ ZINC01735054 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.9404 2.0308 -0.7988 C 0 0 0 0 0 0 -2.8143 2.8928 -0.7459 O 0 0 0 0 0 0 -1.5629 2.3324 -0.5927 C 0 0 0 0 0 0 -1.3312 0.9339 -0.5537 C 0 0 0 0 0 0 -0.0273 0.4295 -0.3989 C 0 0 0 0 0 0 1.0569 1.3168 -0.2779 C 0 0 0 0 0 0 0.8393 2.7064 -0.3180 C 0 0 0 0 0 0 -0.4708 3.2246 -0.4726 C 0 0 0 0 0 0 -0.7553 4.5743 -0.5196 O 0 0 0 0 0 0 0.2991 5.4946 -0.2833 C 0 0 0 0 0 0 2.3696 0.8169 -0.1426 N 0 0 0 0 0 0 3.3144 0.8755 -1.1536 C 0 0 0 0 0 0 4.4682 0.3017 -0.7015 C 0 0 0 0 0 0 4.2370 -0.1243 0.6356 C 0 0 0 0 0 0 2.9444 0.1909 0.9648 C 0 0 0 0 0 0 2.2251 -0.0069 2.2469 C 0 0 0 0 0 0 1.2598 0.6624 2.5935 O 0 0 0 0 0 0 2.6605 -1.0074 2.9994 N 0 0 0 0 0 0 -3.8964 1.3707 -1.6659 H 0 0 0 0 0 0 -4.0286 1.4331 0.1094 H 0 0 0 0 0 0 -4.8464 2.6302 -0.8874 H 0 0 0 0 0 0 -2.1385 0.2243 -0.6400 H 0 0 0 0 0 0 0.1425 -0.6364 -0.3680 H 0 0 0 0 0 0 1.6968 3.3532 -0.2228 H 0 0 0 0 0 0 -0.1001 6.5086 -0.2982 H 0 0 0 0 0 0 0.7570 5.3351 0.6940 H 0 0 0 0 0 0 1.0644 5.4308 -1.0578 H 0 0 0 0 0 0 3.0718 1.3232 -2.1073 H 0 0 0 0 0 0 5.3830 0.2063 -1.2692 H 0 0 0 0 0 0 4.9509 -0.6001 1.2912 H 0 0 0 0 0 0 3.4311 -1.5680 2.6793 H 0 0 0 0 0 0 2.1876 -1.1836 3.8698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01735054 > -10.6344 > 3.72745e-05 > 1 > ZINC01735054-825 $$$$ ZINC01740468 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8858 7.9131 0.0172 C 0 0 0 0 0 0 1.3754 7.6640 0.0291 C 0 0 0 0 0 0 1.1342 6.2676 0.0240 O 0 0 0 0 0 0 -0.1389 5.8194 0.0328 C 0 0 0 0 0 0 -1.1268 6.5529 0.0454 O 0 0 0 0 0 0 -0.2048 4.3427 0.0257 C 0 0 0 0 0 0 -1.3987 3.7224 0.0330 C 0 0 0 0 0 0 -1.4792 2.2516 0.0261 C 0 0 0 0 0 0 -2.5911 1.7256 0.0331 O 0 0 0 0 0 0 -0.1617 1.4970 0.0105 C 0 0 0 0 0 0 -0.0352 0.0652 0.0020 C 0 0 0 0 0 0 -1.1387 -0.8333 0.0070 C 0 0 0 0 0 0 -0.9572 -2.2291 -0.0019 C 0 0 0 0 0 0 0.3351 -2.7745 -0.0161 C 0 0 0 0 0 0 1.4451 -1.9159 -0.0214 C 0 0 0 0 0 0 1.2674 -0.5164 -0.0126 C 0 0 0 0 0 0 2.4190 0.2893 -0.0185 C 0 0 0 0 0 0 2.3016 1.6836 -0.0102 C 0 0 0 0 0 0 1.0312 2.2832 0.0041 C 0 0 0 0 0 0 0.9793 3.6282 0.0116 N 0 0 0 0 0 0 1.8345 4.1707 0.0068 H 0 0 0 0 0 0 3.3472 7.4823 -0.8716 H 0 0 0 0 0 0 3.1011 8.9816 0.0209 H 0 0 0 0 0 0 3.3627 7.4731 0.8932 H 0 0 0 0 0 0 0.9104 8.1236 -0.8445 H 0 0 0 0 0 0 0.9258 8.1145 0.9155 H 0 0 0 0 0 0 -2.3266 4.2766 0.0441 H 0 0 0 0 0 0 -2.1627 -0.5042 0.0177 H 0 0 0 0 0 0 -1.8183 -2.8817 0.0023 H 0 0 0 0 0 0 0.4740 -3.8459 -0.0229 H 0 0 0 0 0 0 2.4383 -2.3410 -0.0324 H 0 0 0 0 0 0 3.4014 -0.1595 -0.0295 H 0 0 0 0 0 0 3.1975 2.2870 -0.0150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01740468 > -2.66889 > 9.03796e-05 > 1 > ZINC01740468-826 $$$$ ZINC01745396 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6328 -0.5250 3.6785 C 0 0 0 0 0 0 3.1970 0.9309 3.4959 C 0 0 0 0 0 0 2.3947 1.0308 2.3336 O 0 0 0 0 0 0 1.8594 2.2165 2.0016 C 0 0 0 0 0 0 2.0627 3.2720 2.6086 O 0 0 0 0 0 0 1.0119 2.1124 0.7160 C 0 0 1 0 0 0 1.5379 1.4657 0.0136 H 0 0 0 0 0 0 -0.3362 1.4180 1.0292 C 0 0 0 0 0 0 -0.3912 0.2464 1.3938 O 0 0 0 0 0 0 -1.4599 2.1215 0.8351 N 0 0 0 0 0 0 -1.4941 3.4571 0.3514 C 0 0 0 0 0 0 -2.7231 4.1574 0.2408 C 0 0 0 0 0 0 -3.9575 3.5600 0.5950 C 0 0 0 0 0 0 -5.1615 4.2807 0.4752 C 0 0 0 0 0 0 -5.1476 5.6052 0.0016 C 0 0 0 0 0 0 -3.9283 6.2116 -0.3524 C 0 0 0 0 0 0 -2.7188 5.4958 -0.2349 C 0 0 0 0 0 0 -1.5058 6.1192 -0.5913 C 0 0 0 0 0 0 -0.2902 5.4202 -0.4822 C 0 0 0 0 0 0 -0.2808 4.0927 -0.0176 C 0 0 0 0 0 0 0.8863 3.4275 0.0786 N 0 0 0 0 0 0 2.7677 -1.1801 3.7847 H 0 0 0 0 0 0 4.2125 -0.8706 2.8223 H 0 0 0 0 0 0 4.2501 -0.6370 4.5696 H 0 0 0 0 0 0 4.0697 1.5787 3.4009 H 0 0 0 0 0 0 2.6314 1.2659 4.3668 H 0 0 0 0 0 0 -2.3295 1.6607 1.0362 H 0 0 0 0 0 0 -4.0050 2.5468 0.9628 H 0 0 0 0 0 0 -6.0982 3.8160 0.7479 H 0 0 0 0 0 0 -6.0722 6.1571 -0.0894 H 0 0 0 0 0 0 -3.9274 7.2298 -0.7139 H 0 0 0 0 0 0 -1.5009 7.1374 -0.9519 H 0 0 0 0 0 0 0.6312 5.9089 -0.7627 H 0 0 0 0 0 0 1.7048 4.0052 0.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC01745396 > 6_R_21_4_8_7 > 19.4991 > 6.82415e-05 > 1 > 6_R_21_4_8_7 > 6_R_21_4_8_7 > ZINC01745396-827 $$$$ ZINC01753267 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2870 0.9942 0.6221 C 0 0 0 0 0 0 -0.6356 1.8506 1.4930 C 0 0 0 0 0 0 -1.8926 1.2094 1.5961 O 0 0 0 0 0 0 -2.8716 1.7837 2.3275 C 0 0 0 0 0 0 -2.7664 2.8760 2.8912 O 0 0 0 0 0 0 -4.2008 0.9832 2.3148 C 0 0 2 0 0 0 -3.9134 -0.4063 2.9575 C 0 0 0 0 0 0 -3.7795 -0.5436 4.1721 O 0 0 0 0 0 0 -3.8414 -1.4695 2.1435 N 0 0 0 0 0 0 -4.0555 -1.4134 0.7393 C 0 0 0 0 0 0 -3.8469 -2.5555 -0.0755 C 0 0 0 0 0 0 -3.4077 -3.7883 0.4656 C 0 0 0 0 0 0 -3.2083 -4.9049 -0.3691 C 0 0 0 0 0 0 -3.4443 -4.8038 -1.7522 C 0 0 0 0 0 0 -3.8798 -3.5845 -2.3032 C 0 0 0 0 0 0 -4.0814 -2.4621 -1.4734 C 0 0 0 0 0 0 -4.5177 -1.2477 -2.0414 C 0 0 0 0 0 0 -4.7242 -0.1179 -1.2295 C 0 0 0 0 0 0 -4.4940 -0.1973 0.1555 C 0 0 0 0 0 0 -4.6925 0.8839 0.9345 N 0 0 0 0 0 0 -5.2780 1.7076 3.1528 C 0 0 0 0 0 0 0.4297 0.0055 1.0587 H 0 0 0 0 0 0 1.2668 1.4604 0.5198 H 0 0 0 0 0 0 -0.1290 0.8636 -0.3772 H 0 0 0 0 0 0 -0.2037 1.9824 2.4862 H 0 0 0 0 0 0 -0.7592 2.8412 1.0529 H 0 0 0 0 0 0 -3.6420 -2.3583 2.5655 H 0 0 0 0 0 0 -3.2150 -3.8998 1.5213 H 0 0 0 0 0 0 -2.8730 -5.8414 0.0531 H 0 0 0 0 0 0 -3.2911 -5.6616 -2.3913 H 0 0 0 0 0 0 -4.0582 -3.5166 -3.3667 H 0 0 0 0 0 0 -4.6978 -1.1762 -3.1040 H 0 0 0 0 0 0 -5.0612 0.8050 -1.6777 H 0 0 0 0 0 0 -4.8507 1.7662 0.4747 H 0 0 0 0 0 0 -5.5074 2.6931 2.7470 H 0 0 0 0 0 0 -6.2061 1.1362 3.1811 H 0 0 0 0 0 0 -4.9540 1.8514 4.1852 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 20 1 0 0 0 6 7 1 0 0 0 6 21 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 19 2 0 0 0 10 11 1 0 0 0 11 16 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 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 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 > ZINC01753267 > 6_S_20_4_7_21 > 23.9119 > 8.48988e-05 > 1 > 6_S_20_4_7_21 > 6_S_20_4_7_21 > ZINC01753267-828 $$$$ ZINC01754165 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.7568 3.2432 0.2237 C 0 0 0 0 0 0 2.4298 3.9408 0.1191 C 0 0 0 0 0 0 1.1701 3.1740 -0.0510 C 0 0 0 0 0 0 1.1649 1.7608 -0.1219 C 0 0 0 0 0 0 -0.0451 1.0584 -0.2832 C 0 0 0 0 0 0 -1.2607 1.7605 -0.3750 C 0 0 0 0 0 0 -1.2675 3.1666 -0.3058 C 0 0 0 0 0 0 -0.0570 3.8805 -0.1442 C 0 0 0 0 0 0 -0.0285 5.3781 -0.0667 C 0 0 0 0 0 0 -1.1345 6.0476 -0.1524 N 0 0 0 0 0 0 -1.0620 7.4395 -0.0664 C 0 0 0 0 0 0 -0.9745 8.0782 1.1901 C 0 0 0 0 0 0 -0.8967 9.4822 1.2667 C 0 0 0 0 0 0 -0.9151 10.2547 0.0895 C 0 0 0 0 0 0 -1.0190 9.6249 -1.1647 C 0 0 0 0 0 0 -1.0960 8.2192 -1.2422 C 0 0 0 0 0 0 -1.0423 10.3837 -2.2975 O 0 0 0 0 0 0 1.2511 5.9193 0.0935 N 0 0 0 0 0 0 1.3026 6.9275 0.1497 H 0 0 0 0 0 0 2.4071 5.2337 0.1808 N 0 0 0 0 0 0 3.9593 2.6598 -0.6743 H 0 0 0 0 0 0 4.5736 3.9559 0.3448 H 0 0 0 0 0 0 3.7750 2.5727 1.0828 H 0 0 0 0 0 0 2.0845 1.1994 -0.0537 H 0 0 0 0 0 0 -0.0406 -0.0209 -0.3362 H 0 0 0 0 0 0 -2.1899 1.2225 -0.4983 H 0 0 0 0 0 0 -2.2074 3.6954 -0.3768 H 0 0 0 0 0 0 -0.9679 7.4905 2.0976 H 0 0 0 0 0 0 -0.8282 9.9681 2.2288 H 0 0 0 0 0 0 -0.8578 11.3321 0.1483 H 0 0 0 0 0 0 -1.1776 7.7265 -2.1999 H 0 0 0 0 0 0 -1.1685 9.8793 -3.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC01754165 > 21.5217 > 0.000132457 > 1 > ZINC01754165-829 $$$$ ZINC01761518 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.1575 -1.9870 -1.1563 C 0 0 0 0 0 0 -1.2999 -0.8257 -0.1594 C 0 0 0 0 0 0 -0.1985 0.1182 -0.2289 N 0 0 0 0 0 0 -0.2025 1.5013 -0.1583 C 0 0 0 0 0 0 1.0874 1.9494 -0.2202 C 0 0 0 0 0 0 1.8585 0.8022 -0.3200 C 0 0 0 0 0 0 1.1212 -0.3216 -0.3169 N 0 0 0 0 0 0 1.3662 3.3119 -0.1734 C 0 0 0 0 0 0 0.2973 4.1728 -0.0573 C 0 0 0 0 0 0 -1.0163 3.6597 -0.0013 C 0 0 0 0 0 0 -1.2944 2.3292 -0.0442 N 0 0 0 0 0 0 0.8429 5.4469 -0.0350 C 0 0 0 0 0 0 2.2166 5.2726 -0.1430 N 0 0 0 0 0 0 2.9085 6.0104 -0.1396 H 0 0 0 0 0 0 2.5613 3.9364 -0.2272 N 0 0 0 0 0 0 0.1793 6.7399 0.0799 C 0 0 0 0 0 0 -0.8942 6.9232 0.9786 C 0 0 0 0 0 0 -1.5290 8.1757 1.0924 C 0 0 0 0 0 0 -1.0933 9.2594 0.3070 C 0 0 0 0 0 0 -0.0219 9.0886 -0.5896 C 0 0 0 0 0 0 0.6114 7.8349 -0.6999 C 0 0 0 0 0 0 -1.0747 -1.6173 -2.1785 H 0 0 0 0 0 0 -0.2696 -2.5838 -0.9445 H 0 0 0 0 0 0 -2.0209 -2.6499 -1.1076 H 0 0 0 0 0 0 -1.3567 -1.2041 0.8611 H 0 0 0 0 0 0 -2.2272 -0.2838 -0.3495 H 0 0 0 0 0 0 2.9371 0.8048 -0.3845 H 0 0 0 0 0 0 -1.8656 4.3217 0.0786 H 0 0 0 0 0 0 -1.2292 6.1027 1.5963 H 0 0 0 0 0 0 -2.3487 8.3052 1.7846 H 0 0 0 0 0 0 -1.5803 10.2206 0.3927 H 0 0 0 0 0 0 0.3123 9.9188 -1.1954 H 0 0 0 0 0 0 1.4255 7.7136 -1.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01761518 > 29.1011 > 0.000121822 > 1 > ZINC01761518-830 $$$$ ZINC01761518 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.1904 -1.9766 -1.1366 C 0 0 0 0 0 0 -1.3215 -0.8022 -0.1537 C 0 0 0 0 0 0 -0.2003 0.1186 -0.2181 N 0 0 0 0 0 0 -0.1761 1.5013 -0.1503 C 0 0 0 0 0 0 1.1224 1.9229 -0.2050 C 0 0 0 0 0 0 1.8707 0.7589 -0.2985 C 0 0 0 0 0 0 1.1114 -0.3468 -0.2974 N 0 0 0 0 0 0 1.4146 3.2824 -0.1587 C 0 0 0 0 0 0 0.3576 4.1517 -0.0486 C 0 0 0 0 0 0 -0.9828 3.6920 -0.0017 C 0 0 0 0 0 0 -1.2492 2.3536 -0.0461 N 0 0 0 0 0 0 0.9256 5.4571 -0.0216 C 0 0 0 0 0 0 2.2654 5.3768 -0.1270 N 0 0 0 0 0 0 3.4491 3.6337 -0.2838 H 0 0 0 0 0 0 2.5217 4.0267 -0.1994 N 0 0 0 0 0 0 0.2187 6.7362 0.0917 C 0 0 0 0 0 0 -0.8870 6.8849 0.9581 C 0 0 0 0 0 0 -1.5620 8.1183 1.0493 C 0 0 0 0 0 0 -1.1339 9.2146 0.2765 C 0 0 0 0 0 0 -0.0273 9.0778 -0.5830 C 0 0 0 0 0 0 0.6463 7.8436 -0.6720 C 0 0 0 0 0 0 -1.0873 -1.6198 -2.1616 H 0 0 0 0 0 0 -0.3185 -2.5901 -0.9071 H 0 0 0 0 0 0 -2.0684 -2.6206 -1.0923 H 0 0 0 0 0 0 -1.3999 -1.1686 0.8698 H 0 0 0 0 0 0 -2.2349 -0.2435 -0.3617 H 0 0 0 0 0 0 2.9490 0.7297 -0.3571 H 0 0 0 0 0 0 -1.8238 4.3654 0.0666 H 0 0 0 0 0 0 -1.2131 6.0578 1.5707 H 0 0 0 0 0 0 -2.4050 8.2253 1.7167 H 0 0 0 0 0 0 -1.6497 10.1615 0.3473 H 0 0 0 0 0 0 0.3079 9.9188 -1.1726 H 0 0 0 0 0 0 1.4980 7.7410 -1.3295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01761518 > 35.5798 > 0.00010514 > 1 > ZINC01761518-831 $$$$ ZINC01765406 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.2434 3.7516 -5.3503 C 0 0 0 0 0 0 5.1565 3.9369 -4.2951 C 0 0 0 0 0 0 4.8942 3.3754 -3.0300 C 0 0 0 0 0 0 3.7149 2.6313 -2.8049 C 0 0 0 0 0 0 2.8093 2.4372 -3.8763 C 0 0 0 0 0 0 3.0718 2.9996 -5.1414 C 0 0 0 0 0 0 3.4613 2.0311 -1.4510 C 0 0 0 0 0 0 4.3896 1.7476 -0.6967 O 0 0 0 0 0 0 2.1692 1.9025 -1.1193 N 0 0 0 0 0 0 1.5970 1.4062 0.1321 C 0 0 0 0 0 0 1.8617 2.3679 1.3384 C 0 0 0 0 0 0 1.3528 1.7207 2.6757 C 0 0 0 0 0 0 0.3608 0.5611 2.3579 C 0 0 0 0 0 0 1.2491 -0.5651 1.7418 C 0 0 0 0 0 0 2.1567 0.0198 0.5995 C 0 0 0 0 0 0 -0.5853 1.2040 1.3109 C 0 0 1 0 0 0 -0.7063 2.2502 1.6084 H 0 0 0 0 0 0 0.0801 1.0978 -0.0390 C 0 0 1 0 0 0 0.0227 0.0738 -0.4217 H 0 0 0 0 0 0 -1.0071 1.7182 -0.8998 C 0 0 0 0 0 0 -0.8238 2.2996 -1.9659 O 0 0 0 0 0 0 -2.1785 1.3954 -0.3288 N 0 0 0 0 0 0 -2.0169 0.8996 0.9088 C 0 0 0 0 0 0 -2.8724 0.3918 1.6249 O 0 0 0 0 0 0 4.4450 4.1809 -6.3211 H 0 0 0 0 0 0 6.0602 4.5071 -4.4552 H 0 0 0 0 0 0 5.6022 3.5160 -2.2246 H 0 0 0 0 0 0 1.9104 1.8523 -3.7443 H 0 0 0 0 0 0 2.3752 2.8503 -5.9538 H 0 0 0 0 0 0 1.5135 2.2364 -1.8132 H 0 0 0 0 0 0 2.9241 2.5978 1.4334 H 0 0 0 0 0 0 1.3660 3.3240 1.1647 H 0 0 0 0 0 0 0.8836 2.4797 3.3035 H 0 0 0 0 0 0 2.1966 1.3407 3.2542 H 0 0 0 0 0 0 -0.1775 0.2221 3.2445 H 0 0 0 0 0 0 0.6148 -1.3647 1.3567 H 0 0 0 0 0 0 1.8736 -1.0249 2.5091 H 0 0 0 0 0 0 2.2178 -0.6878 -0.2287 H 0 0 0 0 0 0 3.1786 0.1303 0.9667 H 0 0 0 0 0 0 -3.0733 1.5052 -0.7745 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 2 26 1 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 5 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 1 0 0 0 10 18 1 0 0 0 10 11 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 16 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 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 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC01765406 > 16_S_23_18_13_17 > 18_R_20_10_16_19 > 50.23 > 0.000121333 > 1 > 16_S_23_18_13_17 > 18_R_20_10_16_19 > 16_S_23_18_13_17 > 18_R_20_10_16_19 > ZINC01765406-832 $$$$ ZINC01765409 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9138 3.1913 0.2273 C 0 0 0 0 0 0 -2.7868 3.9841 0.5154 C 0 0 0 0 0 0 -1.4921 3.4527 0.3542 C 0 0 0 0 0 0 -1.3114 2.1233 -0.0874 C 0 0 0 0 0 0 -2.4503 1.3383 -0.3898 C 0 0 0 0 0 0 -3.7452 1.8699 -0.2280 C 0 0 0 0 0 0 0.0783 1.5807 -0.2643 C 0 0 0 0 0 0 1.0209 2.3262 -0.5219 O 0 0 0 0 0 0 0.2050 0.2634 -0.0453 N 0 0 0 0 0 0 1.4168 -0.5652 -0.0432 C 0 0 0 0 0 0 2.3496 -0.1745 1.1400 C 0 0 0 0 0 0 3.6109 -1.0703 1.1671 C 0 0 0 0 0 0 3.5591 -2.1095 0.0205 C 0 0 0 0 0 0 3.5003 -1.3337 -1.3151 C 0 0 0 0 0 0 2.2442 -0.4234 -1.3554 C 0 0 0 0 0 0 2.2760 -2.9761 0.1040 C 0 0 2 0 0 0 2.2580 -3.6953 -0.7158 H 0 0 0 0 0 0 1.0190 -2.0767 0.0568 C 0 0 1 0 0 0 0.4022 -2.3547 -0.7989 H 0 0 0 0 0 0 0.2701 -2.4985 1.3252 C 0 0 0 0 0 0 -0.8171 -2.0323 1.6566 O 0 0 0 0 0 0 0.9436 -3.4276 1.9899 N 0 0 0 0 0 0 2.0921 -3.7489 1.4099 C 0 0 0 0 0 0 2.9044 -4.5563 1.8484 O 0 0 0 0 0 0 -4.9068 3.5992 0.3497 H 0 0 0 0 0 0 -2.9135 5.0011 0.8575 H 0 0 0 0 0 0 -0.6297 4.0680 0.5712 H 0 0 0 0 0 0 -2.3444 0.3273 -0.7551 H 0 0 0 0 0 0 -4.6106 1.2649 -0.4576 H 0 0 0 0 0 0 -0.6431 -0.1901 0.2675 H 0 0 0 0 0 0 2.6586 0.8682 1.0482 H 0 0 0 0 0 0 1.8234 -0.2389 2.0933 H 0 0 0 0 0 0 3.7094 -1.5594 2.1371 H 0 0 0 0 0 0 4.5027 -0.4506 1.0614 H 0 0 0 0 0 0 4.4455 -2.7460 0.0498 H 0 0 0 0 0 0 3.4877 -2.0275 -2.1568 H 0 0 0 0 0 0 4.4004 -0.7292 -1.4370 H 0 0 0 0 0 0 1.6309 -0.6713 -2.2228 H 0 0 0 0 0 0 2.5703 0.6062 -1.5054 H 0 0 0 0 0 0 0.6307 -3.8307 2.8562 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 2 26 1 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 5 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 1 0 0 0 10 18 1 0 0 0 10 11 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 16 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 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 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC01765409 > 16_R_23_18_13_17 > 18_R_20_10_16_19 > 10.7463 > 0.000160897 > 1 > 16_R_23_18_13_17 > 18_R_20_10_16_19 > 16_R_23_18_13_17 > 18_R_20_10_16_19 > ZINC01765409-833 $$$$ ZINC01765411 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.0632 10.0633 0.2504 C 0 0 0 0 0 0 -2.2909 9.4430 0.5492 C 0 0 0 0 0 0 -2.4323 8.0499 0.3942 C 0 0 0 0 0 0 -1.3472 7.2634 -0.0518 C 0 0 0 0 0 0 -0.1208 7.8978 -0.3650 C 0 0 0 0 0 0 0.0204 9.2912 -0.2094 C 0 0 0 0 0 0 -1.5234 5.7811 -0.2219 C 0 0 0 0 0 0 -2.6264 5.2991 -0.4701 O 0 0 0 0 0 0 -0.4191 5.0503 -0.0075 N 0 0 0 0 0 0 -0.2581 3.5912 -0.0009 C 0 0 0 0 0 0 -1.0336 2.9565 1.1900 C 0 0 0 0 0 0 -0.8363 1.4222 1.2216 C 0 0 0 0 0 0 0.0973 0.9746 0.0703 C 0 0 0 0 0 0 -0.5687 1.3864 -1.2624 C 0 0 0 0 0 0 -0.7813 2.9229 -1.3071 C 0 0 0 0 0 0 1.4661 1.6994 0.1418 C 0 0 1 0 0 0 2.1036 1.3738 -0.6811 H 0 0 0 0 0 0 1.2636 3.2315 0.0901 C 0 0 2 0 0 0 1.7932 3.6418 -0.7708 H 0 0 0 0 0 0 1.9966 3.6988 1.3518 C 0 0 0 0 0 0 2.0990 4.8787 1.6780 O 0 0 0 0 0 0 2.5042 2.6698 2.0171 N 0 0 0 0 0 0 2.2434 1.5031 1.4432 C 0 0 0 0 0 0 2.5767 0.4081 1.8837 O 0 0 0 0 0 0 -0.9551 11.1320 0.3679 H 0 0 0 0 0 0 -3.1265 10.0346 0.8947 H 0 0 0 0 0 0 -3.3795 7.5793 0.6195 H 0 0 0 0 0 0 0.7191 7.3273 -0.7338 H 0 0 0 0 0 0 0.9598 9.7693 -0.4472 H 0 0 0 0 0 0 0.3822 5.5866 0.2978 H 0 0 0 0 0 0 -0.7228 3.3941 2.1395 H 0 0 0 0 0 0 -2.0997 3.1740 1.1046 H 0 0 0 0 0 0 -1.8034 0.9264 1.1244 H 0 0 0 0 0 0 -0.4445 1.1089 2.1901 H 0 0 0 0 0 0 0.2421 -0.1069 0.1029 H 0 0 0 0 0 0 0.0437 1.0678 -2.1070 H 0 0 0 0 0 0 -1.5264 0.8760 -1.3758 H 0 0 0 0 0 0 -1.8443 3.1189 -1.4507 H 0 0 0 0 0 0 -0.2800 3.3441 -2.1795 H 0 0 0 0 0 0 3.0129 2.7596 2.8795 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 2 26 1 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 5 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 1 0 0 0 10 18 1 0 0 0 10 11 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 16 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 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 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC01765411 > 16_S_23_18_13_17 > 18_S_20_10_16_19 > 10.7463 > 7.82454e-05 > 1 > 16_S_23_18_13_17 > 18_S_20_10_16_19 > 16_S_23_18_13_17 > 18_S_20_10_16_19 > ZINC01765411-834 $$$$ ZINC01765413 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.8045 -6.6691 2.5249 C 0 0 0 0 0 0 1.0600 -6.6202 1.1415 C 0 0 0 0 0 0 1.0262 -5.3864 0.4623 C 0 0 0 0 0 0 0.7452 -4.1903 1.1592 C 0 0 0 0 0 0 0.4744 -4.2511 2.5479 C 0 0 0 0 0 0 0.5091 -5.4852 3.2269 C 0 0 0 0 0 0 0.7021 -2.8871 0.4124 C 0 0 0 0 0 0 0.4320 -2.8493 -0.7862 O 0 0 0 0 0 0 1.0445 -1.8089 1.1309 N 0 0 0 0 0 0 1.1501 -0.4184 0.6893 C 0 0 0 0 0 0 -0.1116 0.1231 -0.0648 C 0 0 0 0 0 0 -0.0296 1.6879 -0.1881 C 0 0 0 0 0 0 1.4318 2.1753 0.0646 C 0 0 0 0 0 0 2.3143 1.2797 -0.8565 C 0 0 0 0 0 0 2.3355 -0.1915 -0.3072 C 0 0 0 0 0 0 1.9394 1.8045 1.4823 C 0 0 2 0 0 0 3.0167 1.6369 1.3880 H 0 0 0 0 0 0 1.2302 0.5439 1.9113 C 0 0 2 0 0 0 0.1945 0.7572 2.1944 H 0 0 0 0 0 0 1.8154 0.3934 3.3051 C 0 0 0 0 0 0 1.9524 -0.6683 3.9071 O 0 0 0 0 0 0 2.0249 1.6358 3.7686 N 0 0 0 0 0 0 1.9261 2.5595 2.7989 C 0 0 0 0 0 0 1.9277 3.7784 2.9288 O 0 0 0 0 0 0 0.8290 -7.6155 3.0457 H 0 0 0 0 0 0 1.2793 -7.5285 0.5990 H 0 0 0 0 0 0 1.2173 -5.3555 -0.6017 H 0 0 0 0 0 0 0.2315 -3.3580 3.1056 H 0 0 0 0 0 0 0.3045 -5.5242 4.2873 H 0 0 0 0 0 0 1.3051 -1.9980 2.0897 H 0 0 0 0 0 0 -1.0349 -0.1642 0.4407 H 0 0 0 0 0 0 -0.1735 -0.3181 -1.0612 H 0 0 0 0 0 0 -0.3725 1.9978 -1.1762 H 0 0 0 0 0 0 -0.7048 2.1651 0.5237 H 0 0 0 0 0 0 1.5543 3.2380 -0.1506 H 0 0 0 0 0 0 3.3318 1.6676 -0.9257 H 0 0 0 0 0 0 1.9237 1.2947 -1.8755 H 0 0 0 0 0 0 3.2832 -0.3984 0.1920 H 0 0 0 0 0 0 2.2841 -0.8877 -1.1459 H 0 0 0 0 0 0 2.2268 1.8535 4.7295 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 2 26 1 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 5 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 1 0 0 0 10 18 1 0 0 0 10 11 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 16 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 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 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC01765413 > 16_R_23_18_13_17 > 18_S_20_10_16_19 > 50.23 > 9.87402e-05 > 1 > 16_R_23_18_13_17 > 18_S_20_10_16_19 > 16_R_23_18_13_17 > 18_S_20_10_16_19 > ZINC01765413-835 $$$$ ZINC01776061 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.4354 7.6121 0.4516 C 0 0 0 0 0 0 -8.4623 6.1948 0.3684 O 0 0 0 0 0 0 -7.2606 5.5221 0.3464 C 0 0 0 0 0 0 -7.3180 4.1174 0.2587 C 0 0 0 0 0 0 -6.1398 3.3465 0.2260 C 0 0 0 0 0 0 -4.8764 3.9720 0.2638 C 0 0 0 0 0 0 -4.8129 5.3796 0.3828 C 0 0 0 0 0 0 -5.9921 6.1498 0.4138 C 0 0 0 0 0 0 -3.6257 3.1273 0.2461 C 0 0 0 0 0 0 -3.5238 2.2562 1.1055 O 0 0 0 0 0 0 -2.7108 3.3389 -0.7408 N 0 0 0 0 0 0 -1.4091 2.7351 -0.8531 C 0 0 0 0 0 0 -0.9945 1.5568 -0.1815 C 0 0 0 0 0 0 0.3130 1.0598 -0.3508 C 0 0 0 0 0 0 1.2222 1.7244 -1.1946 C 0 0 0 0 0 0 0.8207 2.8837 -1.8825 C 0 0 0 0 0 0 -0.4895 3.3753 -1.7173 C 0 0 0 0 0 0 -0.9028 4.5232 -2.4293 N 0 0 0 0 0 0 -2.1650 4.9644 -2.4903 C 0 0 0 0 0 0 -2.4863 5.9103 -3.1938 O 0 0 0 0 0 0 -3.0584 4.2960 -1.7476 N 0 0 0 0 0 0 -7.9204 8.0522 -0.4035 H 0 0 0 0 0 0 -9.4571 7.9917 0.4514 H 0 0 0 0 0 0 -7.9594 7.9482 1.3737 H 0 0 0 0 0 0 -8.2800 3.6270 0.2212 H 0 0 0 0 0 0 -6.2065 2.2688 0.1711 H 0 0 0 0 0 0 -3.8548 5.8758 0.4520 H 0 0 0 0 0 0 -5.8965 7.2217 0.4959 H 0 0 0 0 0 0 -1.6555 1.0042 0.4673 H 0 0 0 0 0 0 0.6171 0.1631 0.1706 H 0 0 0 0 0 0 2.2243 1.3396 -1.3201 H 0 0 0 0 0 0 1.5192 3.3819 -2.5391 H 0 0 0 0 0 0 -0.2310 5.0107 -2.9990 H 0 0 0 0 0 0 -4.0338 4.5558 -1.6956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC01776061 > -2.40707 > 0.00012963 > 1 > ZINC01776061-836 $$$$ ZINC01849167 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.2104 5.3689 -0.0625 C 0 0 0 0 0 0 -0.1209 3.8532 -0.0036 C 0 0 0 0 0 0 -1.3097 3.0937 0.0171 C 0 0 0 0 0 0 -1.2579 1.6877 0.0595 C 0 0 0 0 0 0 -0.0152 1.0287 0.0778 C 0 0 0 0 0 0 1.1768 1.7759 0.0573 C 0 0 0 0 0 0 1.1333 3.1885 0.0196 C 0 0 0 0 0 0 2.3602 3.9206 0.0207 N 0 0 0 0 0 0 3.0305 4.2391 1.2315 C 0 0 0 0 0 0 4.1572 4.8777 1.3264 N 0 0 0 0 0 0 4.7772 5.2958 0.1440 C 0 0 0 0 0 0 5.9978 5.9960 0.2185 C 0 0 0 0 0 0 6.6410 6.4299 -0.9562 C 0 0 0 0 0 0 6.0665 6.1654 -2.2144 C 0 0 0 0 0 0 4.8475 5.4671 -2.2977 C 0 0 0 0 0 0 4.2028 5.0320 -1.1203 C 0 0 0 0 0 0 2.9016 4.2834 -1.1758 C 0 0 0 0 0 0 2.3832 4.0389 -2.2699 O 0 0 0 0 0 0 6.6783 6.5777 -3.3312 N 0 0 0 0 0 0 2.3243 3.7800 2.5015 C 0 0 0 0 0 0 0.1938 5.7336 -1.0075 H 0 0 0 0 0 0 -1.2433 5.7098 0.0112 H 0 0 0 0 0 0 0.3497 5.8249 0.7537 H 0 0 0 0 0 0 -2.2717 3.5851 -0.0056 H 0 0 0 0 0 0 -2.1735 1.1142 0.0706 H 0 0 0 0 0 0 0.0235 -0.0507 0.1026 H 0 0 0 0 0 0 2.1256 1.2585 0.0659 H 0 0 0 0 0 0 6.4458 6.2040 1.1793 H 0 0 0 0 0 0 7.5752 6.9662 -0.8788 H 0 0 0 0 0 0 4.3984 5.2604 -3.2590 H 0 0 0 0 0 0 6.3208 6.3367 -4.2445 H 0 0 0 0 0 0 7.5889 7.0124 -3.3062 H 0 0 0 0 0 0 2.3075 2.6919 2.5599 H 0 0 0 0 0 0 2.8448 4.1535 3.3837 H 0 0 0 0 0 0 1.3013 4.1542 2.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01849167 > 19.9732 > 8.8446e-05 > 1 > ZINC01849167-837 $$$$ ZINC01849424 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.2895 3.8444 2.4924 C 0 0 0 0 0 0 2.9894 4.3005 1.2169 C 0 0 0 0 0 0 4.0641 5.0235 1.3082 N 0 0 0 0 0 0 4.7199 5.3760 0.1236 C 0 0 0 0 0 0 5.8786 6.1752 0.1910 C 0 0 0 0 0 0 6.5635 6.5346 -0.9854 C 0 0 0 0 0 0 6.0932 6.0958 -2.2381 C 0 0 0 0 0 0 4.9377 5.2960 -2.3143 C 0 0 0 0 0 0 4.2507 4.9367 -1.1355 C 0 0 0 0 0 0 3.0104 4.0901 -1.1840 C 0 0 0 0 0 0 2.6118 3.6471 -2.2663 O 0 0 0 0 0 0 2.3977 3.8472 0.0087 N 0 0 0 0 0 0 1.1459 3.1573 -0.0012 C 0 0 0 0 0 0 1.1502 1.7450 -0.0790 C 0 0 0 0 0 0 -0.0594 1.0273 -0.0811 C 0 0 0 0 0 0 -1.2834 1.7155 -0.0079 C 0 0 0 0 0 0 -1.2975 3.1212 0.0636 C 0 0 0 0 0 0 -0.0918 3.8556 0.0660 C 0 0 0 0 0 0 -0.1665 5.3759 0.1441 C 0 0 0 0 0 0 0.5558 5.9629 -0.8084 F 0 0 0 0 0 0 6.7440 6.4383 -3.3565 N 0 0 0 0 0 0 2.0714 2.7767 2.4675 H 0 0 0 0 0 0 2.9280 4.0228 3.3581 H 0 0 0 0 0 0 1.3621 4.3941 2.6441 H 0 0 0 0 0 0 6.2484 6.5144 1.1476 H 0 0 0 0 0 0 7.4508 7.1460 -0.9134 H 0 0 0 0 0 0 4.5686 4.9539 -3.2710 H 0 0 0 0 0 0 2.0847 1.2061 -0.1464 H 0 0 0 0 0 0 -0.0479 -0.0513 -0.1466 H 0 0 0 0 0 0 -2.2133 1.1652 -0.0154 H 0 0 0 0 0 0 -2.2471 3.6342 0.1103 H 0 0 0 0 0 0 -1.1904 5.7286 0.0179 H 0 0 0 0 0 0 0.1943 5.7402 1.1050 H 0 0 0 0 0 0 6.3460 6.2408 -4.2635 H 0 0 0 0 0 0 7.4867 7.1214 -3.3376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01849424 > 20.1973 > 4.48264e-05 > 1 > ZINC01849424-838 $$$$ ZINC01859108 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.0685 3.1861 0.0702 C 0 0 0 0 0 0 -4.8349 3.8855 0.0086 O 0 0 0 0 0 0 -3.6637 3.1559 -0.0136 C 0 0 0 0 0 0 -3.6253 1.7395 -0.0353 C 0 0 0 0 0 0 -2.3961 1.0550 -0.0410 C 0 0 0 0 0 0 -1.1852 1.7725 -0.0205 C 0 0 0 0 0 0 0.0444 1.0813 -0.0191 C 0 0 0 0 0 0 1.2534 1.8040 0.0024 C 0 0 0 0 0 0 1.2438 3.2144 0.0228 C 0 0 0 0 0 0 0.0127 3.9034 0.0227 C 0 0 0 0 0 0 -1.2067 3.1895 -0.0003 C 0 0 0 0 0 0 -2.4441 3.8763 -0.0080 C 0 0 0 0 0 0 -2.4545 5.2491 0.0166 O 0 0 0 0 0 0 -2.7827 5.8400 -1.2310 C 0 0 0 0 0 0 2.5542 3.8849 0.0440 C 0 0 0 0 0 0 3.7041 3.1772 0.0452 C 0 0 0 0 0 0 3.7091 1.7131 0.0250 C 0 0 0 0 0 0 4.7291 1.0321 0.0249 O 0 0 0 0 0 0 2.4985 1.1240 0.0048 N 0 0 0 0 0 0 2.4947 0.1171 -0.0083 H 0 0 0 0 0 0 2.5414 5.2273 0.0603 O 0 0 0 0 0 0 -6.2195 2.5657 -0.8141 H 0 0 0 0 0 0 -6.1315 2.5655 0.9650 H 0 0 0 0 0 0 -6.8865 3.9053 0.1107 H 0 0 0 0 0 0 -4.5289 1.1505 -0.0446 H 0 0 0 0 0 0 -2.3907 -0.0251 -0.0559 H 0 0 0 0 0 0 0.0561 0.0014 -0.0338 H 0 0 0 0 0 0 0.0040 4.9833 0.0418 H 0 0 0 0 0 0 -2.1290 5.4743 -2.0243 H 0 0 0 0 0 0 -3.8169 5.6451 -1.5151 H 0 0 0 0 0 0 -2.6552 6.9203 -1.1650 H 0 0 0 0 0 0 4.6587 3.6809 0.0606 H 0 0 0 0 0 0 3.4361 5.5296 0.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 M END > ZINC01859108 > 16.5556 > 9.29671e-05 > 1 > ZINC01859108-839 $$$$ ZINC01865848 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.4763 -2.9358 1.9825 C 0 0 0 0 0 0 -0.7066 -2.1531 0.9346 C 0 0 0 0 0 0 -0.6974 -0.7439 0.9837 C 0 0 0 0 0 0 0.0060 0.0073 0.0156 C 0 0 0 0 0 0 0.7134 -0.6728 -1.0007 C 0 0 0 0 0 0 0.7114 -2.0815 -1.0566 C 0 0 0 0 0 0 -0.0000 -2.8209 -0.0888 C 0 0 0 0 0 0 -0.0025 -4.1839 -0.1456 O 0 0 0 0 0 0 1.4719 -2.7977 -2.1563 C 0 0 0 0 0 0 0.0174 1.4881 0.0886 C 0 0 0 0 0 0 1.0147 2.3197 -0.2917 C 0 0 0 0 0 0 0.6433 3.7188 -0.1510 C 0 0 0 0 0 0 1.3549 4.9068 -0.4023 C 0 0 0 0 0 0 0.6957 6.1346 -0.1618 C 0 0 0 0 0 0 -0.6383 6.1598 0.3162 C 0 0 0 0 0 0 -1.3369 4.9559 0.5625 C 0 0 0 0 0 0 -0.6641 3.7464 0.3177 C 0 0 0 0 0 0 -1.1246 2.3577 0.4786 C 0 0 0 0 0 0 -2.2384 2.0028 0.8663 O 0 0 0 0 0 0 2.2364 2.0011 -0.7446 O 0 0 0 0 0 0 -2.2471 -3.5455 1.5105 H 0 0 0 0 0 0 -0.8035 -3.5874 2.5405 H 0 0 0 0 0 0 -1.9662 -2.2708 2.6944 H 0 0 0 0 0 0 -1.2362 -0.2375 1.7715 H 0 0 0 0 0 0 1.2550 -0.1154 -1.7500 H 0 0 0 0 0 0 -0.5185 -4.5703 0.5427 H 0 0 0 0 0 0 0.7872 -3.4021 -2.7515 H 0 0 0 0 0 0 1.9778 -2.0972 -2.8203 H 0 0 0 0 0 0 2.2210 -3.4602 -1.7220 H 0 0 0 0 0 0 2.3709 4.8928 -0.7673 H 0 0 0 0 0 0 1.2138 7.0650 -0.3447 H 0 0 0 0 0 0 -1.1269 7.1073 0.4941 H 0 0 0 0 0 0 -2.3547 4.9572 0.9266 H 0 0 0 0 0 0 2.7041 2.8083 -0.8919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 M END > ZINC01865848 > 27.4003 > 5.13027e-05 > 1 > ZINC01865848-840 $$$$ ZINC01911907 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.0606 3.5231 -1.5629 C 0 0 0 0 0 0 3.5979 3.7603 -0.1211 C 0 0 0 0 0 0 2.1732 4.0327 -0.0597 N 0 0 0 0 0 0 1.1562 3.0844 0.0884 C 0 0 0 0 0 0 1.2340 1.6807 0.2063 C 0 0 0 0 0 0 0.0614 0.9171 0.3536 C 0 0 0 0 0 0 -1.1920 1.5549 0.3833 C 0 0 0 0 0 0 -1.2724 2.9555 0.2632 C 0 0 0 0 0 0 -0.1073 3.7428 0.1126 C 0 0 0 0 0 0 0.1556 5.1464 -0.0372 C 0 0 0 0 0 0 1.5674 5.2897 -0.1479 C 0 0 0 0 0 0 2.1430 6.5650 -0.3152 C 0 0 0 0 0 0 1.3267 7.7087 -0.3737 C 0 0 0 0 0 0 -0.0757 7.5895 -0.2664 C 0 0 0 0 0 0 -0.6448 6.3103 -0.0943 C 0 0 0 0 0 0 -0.8961 8.6567 -0.3193 N 0 0 0 0 0 0 -0.5862 10.2922 -0.7563 S 0 0 0 0 0 0 -1.8951 10.9533 -0.7075 O 0 0 0 0 0 0 0.5362 10.7488 0.0721 O 0 0 0 0 0 0 -0.0529 10.1719 -2.4910 C 0 0 0 0 0 0 5.1305 3.3185 -1.6010 H 0 0 0 0 0 0 3.5409 2.6731 -2.0059 H 0 0 0 0 0 0 3.8639 4.3958 -2.1862 H 0 0 0 0 0 0 4.1377 4.5978 0.3213 H 0 0 0 0 0 0 3.8191 2.8918 0.4994 H 0 0 0 0 0 0 2.1924 1.1844 0.1831 H 0 0 0 0 0 0 0.1238 -0.1576 0.4443 H 0 0 0 0 0 0 -2.0934 0.9704 0.4971 H 0 0 0 0 0 0 -2.2380 3.4381 0.2849 H 0 0 0 0 0 0 3.2139 6.6735 -0.3950 H 0 0 0 0 0 0 1.7995 8.6726 -0.4856 H 0 0 0 0 0 0 -1.7151 6.1971 -0.0098 H 0 0 0 0 0 0 -1.8451 8.5063 -0.0159 H 0 0 0 0 0 0 -0.8459 9.7105 -3.0744 H 0 0 0 0 0 0 0.1360 11.1791 -2.8567 H 0 0 0 0 0 0 0.8575 9.5816 -2.5516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01911907 > -43.9692 > 0.000111983 > 1 > ZINC01911907-841 $$$$ ZINC01921658 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0974 6.3049 -1.2096 C 0 0 0 0 0 0 -0.0141 5.6243 0.1667 C 0 0 0 0 0 0 -0.0166 4.1735 0.0844 N 0 0 0 0 0 0 1.2247 3.5140 -0.0403 C 0 0 0 0 0 0 2.2928 4.1279 -0.0772 O 0 0 0 0 0 0 1.1401 2.0620 -0.1336 C 0 0 0 0 0 0 -0.0467 1.4106 -0.1143 C 0 0 0 0 0 0 -1.2517 2.1019 -0.0041 N 0 0 0 0 0 0 -1.2610 3.5105 0.0955 C 0 0 0 0 0 0 -2.3258 4.1277 0.1796 O 0 0 0 0 0 0 -2.4840 1.3828 -0.0114 C 0 0 0 0 0 0 -3.1199 1.1269 1.2230 C 0 0 0 0 0 0 -4.3221 0.3983 1.2680 C 0 0 0 0 0 0 -4.8977 -0.0831 0.0782 C 0 0 0 0 0 0 -4.2756 0.1664 -1.1620 C 0 0 0 0 0 0 -3.0635 0.9045 -1.2176 C 0 0 0 0 0 0 -2.4668 1.1468 -2.4780 C 0 0 0 0 0 0 -3.0601 0.6588 -3.6581 C 0 0 0 0 0 0 -4.2583 -0.0756 -3.5932 C 0 0 0 0 0 0 -4.8654 -0.3202 -2.3473 C 0 0 0 0 0 0 -0.0701 0.0255 -0.2023 N 0 0 0 0 0 0 0.7500 6.0311 -1.8389 H 0 0 0 0 0 0 -1.0123 6.0267 -1.7341 H 0 0 0 0 0 0 -0.0940 7.3898 -1.1042 H 0 0 0 0 0 0 -0.8430 5.9231 0.8109 H 0 0 0 0 0 0 0.8843 5.9265 0.7076 H 0 0 0 0 0 0 2.0626 1.5081 -0.2213 H 0 0 0 0 0 0 -2.6833 1.4935 2.1407 H 0 0 0 0 0 0 -4.8038 0.2108 2.2165 H 0 0 0 0 0 0 -5.8222 -0.6405 0.1225 H 0 0 0 0 0 0 -1.5509 1.7130 -2.5543 H 0 0 0 0 0 0 -2.5963 0.8525 -4.6145 H 0 0 0 0 0 0 -4.7148 -0.4472 -4.4992 H 0 0 0 0 0 0 -5.7881 -0.8806 -2.3071 H 0 0 0 0 0 0 0.7587 -0.5290 -0.3616 H 0 0 0 0 0 0 -0.9501 -0.4695 -0.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01921658 > 41.7416 > 0.000141211 > 1 > ZINC01921658-842 $$$$ ZINC01987762 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.5915 -1.9485 -1.5402 C 0 0 0 0 0 0 8.0659 -1.8063 -0.1080 C 0 0 0 0 0 0 6.6563 -1.2490 -0.0748 C 0 0 0 0 0 0 5.5476 -2.1193 -0.0941 C 0 0 0 0 0 0 4.2396 -1.5981 -0.0681 C 0 0 0 0 0 0 4.0279 -0.2060 -0.0245 C 0 0 0 0 0 0 5.1356 0.6671 -0.0077 C 0 0 0 0 0 0 6.4478 0.1450 -0.0334 C 0 0 0 0 0 0 4.8924 2.1244 0.0355 C 0 0 0 0 0 0 5.8167 2.9407 0.0523 O 0 0 0 0 0 0 3.4732 2.5366 0.0573 C 0 0 0 0 0 0 2.4768 1.6151 0.0389 C 0 0 0 0 0 0 2.7358 0.2623 -0.0007 O 0 0 0 0 0 0 1.0790 1.9528 0.0586 C 0 0 0 0 0 0 0.0518 1.0524 0.0406 C 0 0 0 0 0 0 -1.1355 1.8378 0.0714 C 0 0 0 0 0 0 -0.7321 3.1455 0.1054 C 0 0 0 0 0 0 0.6280 3.2376 0.0981 O 0 0 0 0 0 0 3.2337 3.8588 0.0961 O 0 0 0 0 0 0 7.9629 -2.6208 -2.1248 H 0 0 0 0 0 0 8.6114 -0.9839 -2.0484 H 0 0 0 0 0 0 9.6052 -2.3492 -1.5460 H 0 0 0 0 0 0 8.7242 -1.1531 0.4666 H 0 0 0 0 0 0 8.0839 -2.7747 0.3937 H 0 0 0 0 0 0 5.6961 -3.1889 -0.1310 H 0 0 0 0 0 0 3.3933 -2.2690 -0.0829 H 0 0 0 0 0 0 7.2941 0.8184 -0.0236 H 0 0 0 0 0 0 0.1421 -0.0241 0.0096 H 0 0 0 0 0 0 -2.1586 1.4899 0.0690 H 0 0 0 0 0 0 -1.2582 4.0896 0.1359 H 0 0 0 0 0 0 2.2922 3.9658 0.1059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01987762 > 9.79018 > 0.00013291 > 1 > ZINC01987762-843 $$$$ ZINC02035708 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.8291 1.5440 2.6540 C 0 0 0 0 0 0 -2.0814 1.0728 1.4924 N 0 0 0 0 0 0 -0.8318 1.8071 1.2698 C 0 0 0 0 0 0 -0.0061 1.3349 0.0567 C 0 0 0 0 0 0 -0.7005 1.6283 -1.1797 N 0 0 0 0 0 0 -1.7626 0.9892 -1.4855 C 0 0 0 0 0 0 -2.3114 -0.1124 -0.6348 C 0 0 0 0 0 0 -2.4664 -0.0190 0.7807 C 0 0 0 0 0 0 -3.0409 -1.1068 1.4803 C 0 0 0 0 0 0 -3.4402 -2.2756 0.8108 C 0 0 0 0 0 0 -3.2677 -2.3760 -0.5782 C 0 0 0 0 0 0 -2.7060 -1.3026 -1.2900 C 0 0 0 0 0 0 -3.6409 -3.4890 -1.2221 N 0 0 0 0 0 0 -2.4616 1.3663 -2.7467 C 0 0 0 0 0 0 -3.8720 1.3028 -2.8292 C 0 0 0 0 0 0 -4.5328 1.6609 -4.0210 C 0 0 0 0 0 0 -3.7902 2.0919 -5.1371 C 0 0 0 0 0 0 -2.3864 2.1694 -5.0601 C 0 0 0 0 0 0 -1.7247 1.8110 -3.8689 C 0 0 0 0 0 0 -2.4737 1.0576 3.5631 H 0 0 0 0 0 0 -2.7210 2.6219 2.7823 H 0 0 0 0 0 0 -3.8945 1.3354 2.5452 H 0 0 0 0 0 0 -0.2187 1.7160 2.1675 H 0 0 0 0 0 0 -1.0556 2.8693 1.1577 H 0 0 0 0 0 0 0.2571 0.2777 0.1362 H 0 0 0 0 0 0 0.9448 1.8685 0.0534 H 0 0 0 0 0 0 -3.1649 -1.0654 2.5514 H 0 0 0 0 0 0 -3.8701 -3.0891 1.3762 H 0 0 0 0 0 0 -2.5794 -1.3818 -2.3601 H 0 0 0 0 0 0 -3.4544 -3.6175 -2.2067 H 0 0 0 0 0 0 -3.9705 -4.3026 -0.7226 H 0 0 0 0 0 0 -4.4547 0.9840 -1.9767 H 0 0 0 0 0 0 -5.6106 1.6091 -4.0765 H 0 0 0 0 0 0 -4.2974 2.3694 -6.0499 H 0 0 0 0 0 0 -1.8151 2.5073 -5.9124 H 0 0 0 0 0 0 -0.6471 1.8781 -3.8148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02035708 > 29.9504 > 0.000124788 > 1 > ZINC02035708-844 $$$$ ZINC02051071 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.5853 -0.6450 0.4409 C 0 0 0 0 0 0 1.5994 0.6779 0.6626 C 0 0 0 0 0 0 0.5378 1.6370 0.1690 C 0 0 0 0 0 0 -0.1144 2.2902 1.2915 N 0 0 0 0 0 0 -1.0135 3.2719 1.1655 C 0 0 0 0 0 0 -1.3671 3.7279 0.0814 O 0 0 0 0 0 0 -1.5790 3.7728 2.4603 C 0 0 0 0 0 0 -2.1742 2.8441 3.3519 C 0 0 0 0 0 0 -2.7599 3.2620 4.5680 C 0 0 0 0 0 0 -2.7665 4.6261 4.9188 C 0 0 0 0 0 0 -2.1730 5.5421 4.0338 C 0 0 0 0 0 0 -1.5775 5.1462 2.8236 C 0 0 0 0 0 0 -1.0346 6.3620 2.1878 C 0 0 0 0 0 0 -0.3056 6.5675 0.9969 C 0 0 0 0 0 0 0.0908 7.8787 0.6506 C 0 0 0 0 0 0 -0.2275 8.9751 1.4842 C 0 0 0 0 0 0 -0.9452 8.7717 2.6814 C 0 0 0 0 0 0 -1.3325 7.4598 3.0082 C 0 0 0 0 0 0 -2.0635 7.0032 4.2014 C 0 0 0 0 0 0 -2.4792 7.6860 5.1376 O 0 0 0 0 0 0 0.7873 -1.1139 -0.1169 H 0 0 0 0 0 0 2.3749 -1.2807 0.8150 H 0 0 0 0 0 0 2.4173 1.1108 1.2220 H 0 0 0 0 0 0 1.0037 2.3832 -0.4777 H 0 0 0 0 0 0 -0.2072 1.1110 -0.4311 H 0 0 0 0 0 0 0.1110 1.9828 2.2241 H 0 0 0 0 0 0 -2.2045 1.7953 3.0918 H 0 0 0 0 0 0 -3.2148 2.5355 5.2264 H 0 0 0 0 0 0 -3.2153 4.9661 5.8417 H 0 0 0 0 0 0 -0.0419 5.7521 0.3430 H 0 0 0 0 0 0 0.6434 8.0435 -0.2631 H 0 0 0 0 0 0 0.0827 9.9719 1.2050 H 0 0 0 0 0 0 -1.1917 9.5967 3.3348 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02051071 > 35.4125 > 0.000128382 > 1 > ZINC02051071-845 $$$$ ZINC02075028 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8281 0.4889 -0.7448 C 0 0 0 0 0 0 -3.8092 -0.3832 0.0121 C 0 0 0 0 0 0 -3.8275 -1.8007 -0.6117 C 0 0 0 0 0 0 -2.6384 -2.6831 -0.2202 C 0 0 0 0 0 0 -2.7940 -3.8972 -0.0869 O 0 0 0 0 0 0 -1.2525 -2.0187 -0.1154 C 0 0 1 0 0 0 -0.5915 -2.4801 -0.8447 H 0 0 0 0 0 0 -1.2879 -0.4784 -0.2515 C 0 0 0 0 0 0 -2.4257 0.2332 -0.1313 C 0 0 0 0 0 0 -0.0773 0.1791 -0.4748 N 0 0 0 0 0 0 0.9576 -0.2084 -1.2480 C 0 0 0 0 0 0 0.7794 -1.0058 -2.4018 C 0 0 0 0 0 0 1.8857 -1.3676 -3.1950 C 0 0 0 0 0 0 3.1764 -0.9254 -2.8488 C 0 0 0 0 0 0 3.3574 -0.1133 -1.7133 C 0 0 0 0 0 0 2.2505 0.2494 -0.9213 C 0 0 0 0 0 0 -0.6663 -2.3939 1.2202 N 0 3 0 0 0 0 -1.0218 -1.7763 2.2222 O 0 0 0 0 0 0 0.1743 -3.2886 1.2350 O 0 5 0 0 0 0 -4.2019 -0.4216 1.5018 C 0 0 0 0 0 0 -5.8334 0.0697 -0.6827 H 0 0 0 0 0 0 -4.8734 1.4998 -0.3370 H 0 0 0 0 0 0 -4.5755 0.5752 -1.8026 H 0 0 0 0 0 0 -3.8152 -1.7258 -1.6991 H 0 0 0 0 0 0 -4.7506 -2.3187 -0.3502 H 0 0 0 0 0 0 -2.3935 1.3115 -0.2086 H 0 0 0 0 0 0 -0.0237 1.1429 -0.1740 H 0 0 0 0 0 0 -0.2050 -1.3318 -2.7025 H 0 0 0 0 0 0 1.7429 -1.9805 -4.0732 H 0 0 0 0 0 0 4.0259 -1.2044 -3.4562 H 0 0 0 0 0 0 4.3466 0.2301 -1.4471 H 0 0 0 0 0 0 2.4077 0.8675 -0.0492 H 0 0 0 0 0 0 -3.5171 -1.0298 2.0927 H 0 0 0 0 0 0 -4.2023 0.5773 1.9403 H 0 0 0 0 0 0 -5.2007 -0.8377 1.6394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02075028 > 6_R_17_4_8_7 > 57.1653 > 5.35164e-05 > 1 > 6_R_17_4_8_7 > 6_R_17_4_8_7 > ZINC02075028-846 $$$$ ZINC02151262 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.3759 6.6199 3.5921 C 0 0 0 0 0 0 4.9649 6.5527 3.0453 C 0 0 0 0 0 0 4.5092 7.5385 2.1437 C 0 0 0 0 0 0 3.1958 7.4778 1.6363 C 0 0 0 0 0 0 2.3417 6.4308 2.0351 C 0 0 0 0 0 0 2.7886 5.4466 2.9395 C 0 0 0 0 0 0 4.1029 5.5085 3.4440 C 0 0 0 0 0 0 0.6785 6.3431 1.3668 S 0 0 0 0 0 0 0.2147 7.7086 1.0747 O 0 0 0 0 0 0 -0.1319 5.4283 2.1867 O 0 0 0 0 0 0 0.9961 5.5982 -0.1205 O 0 0 0 0 0 0 1.5638 4.3509 -0.1080 C 0 0 0 0 0 0 2.9495 4.2174 -0.3500 C 0 0 0 0 0 0 3.5595 2.9489 -0.3494 C 0 0 0 0 0 0 2.7809 1.7997 -0.1228 C 0 0 0 0 0 0 1.3989 1.9344 0.0928 C 0 0 0 0 0 0 0.7534 3.2069 0.1034 C 0 0 0 0 0 0 -0.6473 2.9848 0.3372 C 0 0 0 0 0 0 -0.8248 1.6324 0.4715 C 0 0 0 0 0 0 0.4027 1.0067 0.3235 N 0 0 0 0 0 0 0.5280 0.0067 0.3801 H 0 0 0 0 0 0 6.3934 7.1952 4.5180 H 0 0 0 0 0 0 6.7610 5.6213 3.8008 H 0 0 0 0 0 0 7.0491 7.0964 2.8788 H 0 0 0 0 0 0 5.1624 8.3441 1.8393 H 0 0 0 0 0 0 2.8350 8.2267 0.9453 H 0 0 0 0 0 0 2.1222 4.6474 3.2328 H 0 0 0 0 0 0 4.4443 4.7518 4.1361 H 0 0 0 0 0 0 3.5526 5.0967 -0.5295 H 0 0 0 0 0 0 4.6224 2.8601 -0.5262 H 0 0 0 0 0 0 3.2417 0.8234 -0.1244 H 0 0 0 0 0 0 -1.4028 3.7544 0.4052 H 0 0 0 0 0 0 -1.7302 1.0714 0.6627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC02151262 > 25.9054 > 0.000128994 > 1 > ZINC02151262-847 $$$$ ZINC02163805 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0900 -7.1191 0.1495 C 0 0 0 0 0 0 1.7248 -5.7461 0.2380 C 0 0 0 0 0 0 3.1248 -5.6204 0.3337 C 0 0 0 0 0 0 3.7127 -4.3446 0.4124 C 0 0 0 0 0 0 2.9052 -3.1914 0.3979 C 0 0 0 0 0 0 1.4982 -3.3024 0.3016 C 0 0 0 0 0 0 0.9166 -4.5906 0.2267 C 0 0 0 0 0 0 0.6595 -2.1500 0.3121 N 0 0 0 0 0 0 0.8964 -0.9112 -0.1556 C 0 0 0 0 0 0 1.9323 -0.5256 -0.6992 O 0 0 0 0 0 0 -0.3054 -0.1334 0.0933 C 0 0 0 0 0 0 -0.4388 1.1719 -0.2392 C 0 0 0 0 0 0 -1.5164 2.1157 -0.1705 C 0 0 0 0 0 0 -1.3857 3.4607 0.0635 C 0 0 0 0 0 0 -2.6331 4.1518 0.0725 C 0 0 0 0 0 0 -3.7000 3.3232 -0.1564 C 0 0 0 0 0 0 -3.1931 1.6727 -0.3876 S 0 0 0 0 0 0 -1.2354 -1.0193 0.7723 C 0 0 0 0 0 0 -2.3449 -0.7996 1.2480 O 0 0 0 0 0 0 -0.6241 -2.1946 0.8413 N 0 0 0 0 0 0 0.8184 -7.4740 1.1440 H 0 0 0 0 0 0 0.1897 -7.0936 -0.4652 H 0 0 0 0 0 0 1.7775 -7.8395 -0.2952 H 0 0 0 0 0 0 3.7541 -6.4993 0.3452 H 0 0 0 0 0 0 4.7864 -4.2481 0.4847 H 0 0 0 0 0 0 3.3811 -2.2236 0.4667 H 0 0 0 0 0 0 -0.1540 -4.7040 0.1416 H 0 0 0 0 0 0 0.4282 1.5966 -0.7262 H 0 0 0 0 0 0 -0.4468 3.9690 0.2291 H 0 0 0 0 0 0 -2.7011 5.2163 0.2456 H 0 0 0 0 0 0 -4.7502 3.5723 -0.2003 H 0 0 0 0 0 0 -0.8894 -3.0415 1.3162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC02163805 > 16.8463 > 0.00011125 > 1 > ZINC02163805-848 $$$$ ZINC02166581 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0298 5.6441 0.4374 C 0 0 0 0 0 0 -1.0917 6.4047 0.0625 C 0 0 0 0 0 0 -2.3071 5.7615 -0.2330 C 0 0 0 0 0 0 -2.4094 4.3585 -0.1633 C 0 0 0 0 0 0 -1.2742 3.5763 0.1868 C 0 0 0 0 0 0 -0.0629 4.2404 0.5031 C 0 0 0 0 0 0 -1.3472 2.0725 0.2608 C 0 0 0 0 0 0 -2.4044 1.4911 0.5207 O 0 0 0 0 0 0 -0.2262 1.4075 -0.0495 N 0 0 0 0 0 0 -0.2018 0.0176 -0.0465 N 0 0 0 0 0 0 0.9756 -0.7007 -0.1425 C 0 0 0 0 0 0 1.0856 -2.0387 -0.0569 C 0 0 0 0 0 0 2.4268 -2.7403 -0.1808 C 0 0 0 0 0 0 2.7303 -3.6028 1.0571 C 0 0 0 0 0 0 1.5222 -4.4048 1.5021 C 0 0 0 0 0 0 0.2679 -4.1244 1.1087 C 0 0 0 0 0 0 -0.1003 -2.9675 0.1922 C 0 0 0 0 0 0 -3.6248 3.7974 -0.4389 O 0 0 0 0 0 0 0.9598 6.1391 0.6790 H 0 0 0 0 0 0 -1.0261 7.4818 0.0110 H 0 0 0 0 0 0 -3.1721 6.3479 -0.5078 H 0 0 0 0 0 0 0.8088 3.6816 0.8105 H 0 0 0 0 0 0 0.6198 1.8764 -0.3345 H 0 0 0 0 0 0 -1.0823 -0.4365 0.1764 H 0 0 0 0 0 0 1.8504 -0.0894 -0.3157 H 0 0 0 0 0 0 2.3878 -3.3750 -1.0671 H 0 0 0 0 0 0 3.2304 -2.0223 -0.3481 H 0 0 0 0 0 0 3.5553 -4.2824 0.8417 H 0 0 0 0 0 0 3.0453 -2.9730 1.8899 H 0 0 0 0 0 0 1.7043 -5.2295 2.1766 H 0 0 0 0 0 0 -0.5485 -4.7427 1.4536 H 0 0 0 0 0 0 -0.9382 -2.4270 0.6316 H 0 0 0 0 0 0 -0.4391 -3.3754 -0.7606 H 0 0 0 0 0 0 -3.6500 2.8784 -0.1888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02166581 > 21.7844 > 0.000100841 > 1 > ZINC02166581-849 $$$$ ZINC02204259 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.4553 8.2036 0.0979 C 0 0 0 0 0 0 -6.1292 7.4639 0.1194 C 0 0 0 0 0 0 -5.8949 6.4310 -0.8117 C 0 0 0 0 0 0 -4.6739 5.7304 -0.8075 C 0 0 0 0 0 0 -3.6680 6.0590 0.1285 C 0 0 0 0 0 0 -3.9060 7.0902 1.0642 C 0 0 0 0 0 0 -5.1264 7.7944 1.0591 C 0 0 0 0 0 0 -5.3228 8.7752 1.9517 N 0 0 0 0 0 0 -2.3954 5.3019 0.1527 C 0 0 0 0 0 0 -2.4267 3.9569 0.0426 C 0 0 0 0 0 0 -1.2199 3.1436 0.0051 C 0 0 0 0 0 0 -1.2562 1.7376 -0.0854 C 0 0 0 0 0 0 -0.0512 1.0083 -0.1144 C 0 0 0 0 0 0 1.1831 1.6853 -0.0527 C 0 0 0 0 0 0 1.2125 3.0914 0.0377 C 0 0 0 0 0 0 0.0095 3.8249 0.0671 C 0 0 0 0 0 0 0.0554 5.1974 0.1522 O 0 0 0 0 0 0 -1.0633 5.9941 0.1848 C 0 0 0 0 0 0 -0.9514 7.2178 0.2389 O 0 0 0 0 0 0 -7.9419 8.1337 1.0711 H 0 0 0 0 0 0 -7.2963 9.2560 -0.1374 H 0 0 0 0 0 0 -8.1331 7.7884 -0.6478 H 0 0 0 0 0 0 -6.6519 6.1704 -1.5365 H 0 0 0 0 0 0 -4.5131 4.9471 -1.5340 H 0 0 0 0 0 0 -3.1439 7.3391 1.7885 H 0 0 0 0 0 0 -6.0797 9.4239 1.7995 H 0 0 0 0 0 0 -4.5235 9.1593 2.4346 H 0 0 0 0 0 0 -3.3713 3.4365 -0.0097 H 0 0 0 0 0 0 -2.2013 1.2161 -0.1314 H 0 0 0 0 0 0 -0.0733 -0.0700 -0.1833 H 0 0 0 0 0 0 2.1081 1.1272 -0.0748 H 0 0 0 0 0 0 2.1588 3.6105 0.0844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC02204259 > 13.0872 > 0.000117822 > 1 > ZINC02204259-850 $$$$ ZINC02208585 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8225 5.9078 0.3943 C 0 0 0 0 0 0 2.6260 5.1513 0.4461 O 0 0 0 0 0 0 2.5378 4.0116 -0.2638 C 0 0 0 0 0 0 3.4537 3.5767 -0.9643 O 0 0 0 0 0 0 1.2193 3.3295 -0.1137 C 0 0 0 0 0 0 0.9806 2.1250 -0.8112 C 0 0 0 0 0 0 -0.2553 1.4603 -0.6936 C 0 0 0 0 0 0 -1.2867 1.9879 0.1133 C 0 0 0 0 0 0 -1.0410 3.1839 0.8268 C 0 0 0 0 0 0 0.1943 3.8511 0.7103 C 0 0 0 0 0 0 -2.6115 1.2253 0.2410 C 0 0 1 0 0 0 -2.4934 0.3872 0.9286 H 0 0 0 0 0 0 -3.7277 2.0064 0.7384 N 0 0 0 0 0 0 -4.3294 2.9200 -0.0326 C 0 0 0 0 0 0 -5.1182 3.7507 0.4131 O 0 0 0 0 0 0 -4.0530 2.7734 -1.4998 C 0 0 0 0 0 0 -4.4941 3.7297 -2.4381 C 0 0 0 0 0 0 -4.2723 3.5159 -3.8136 C 0 0 0 0 0 0 -3.6232 2.3431 -4.2506 C 0 0 0 0 0 0 -3.1865 1.3842 -3.3147 C 0 0 0 0 0 0 -3.3898 1.6040 -1.9386 C 0 0 0 0 0 0 -2.9510 0.6819 -1.0101 O 0 0 0 0 0 0 4.6685 5.3220 0.7563 H 0 0 0 0 0 0 4.0339 6.2306 -0.6260 H 0 0 0 0 0 0 3.7290 6.7950 1.0202 H 0 0 0 0 0 0 1.7492 1.7044 -1.4451 H 0 0 0 0 0 0 -0.4144 0.5406 -1.2385 H 0 0 0 0 0 0 -1.7986 3.6087 1.4691 H 0 0 0 0 0 0 0.3425 4.7682 1.2623 H 0 0 0 0 0 0 -4.0871 1.8192 1.6591 H 0 0 0 0 0 0 -5.0105 4.6179 -2.1017 H 0 0 0 0 0 0 -4.6093 4.2476 -4.5338 H 0 0 0 0 0 0 -3.4596 2.1785 -5.3056 H 0 0 0 0 0 0 -2.6854 0.4880 -3.6494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC02208585 > 11_S_22_13_8_12 > -12.755 > 9.10192e-05 > 1 > 11_S_22_13_8_12 > 11_S_22_13_8_12 > ZINC02208585-851 $$$$ ZINC02227974 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.1577 -2.5663 2.1600 C 0 0 0 0 0 0 4.1121 -1.8238 1.2872 C 0 0 0 0 0 0 5.3746 -2.1681 1.0158 N 0 0 0 0 0 0 5.9240 -1.2128 0.1614 N 0 0 0 0 0 0 4.9787 -0.2978 -0.0736 C 0 0 0 0 0 0 3.8331 -0.6684 0.6274 N 0 0 0 0 0 0 2.6450 -0.0618 0.6918 N 0 0 0 0 0 0 2.5590 1.0772 -0.0396 C 0 0 0 0 0 0 3.6413 1.5995 -0.8053 C 0 0 0 0 0 0 4.8749 0.8985 -0.8266 C 0 0 0 0 0 0 5.9818 1.3602 -1.5647 C 0 0 0 0 0 0 5.8626 2.5553 -2.2998 C 0 0 0 0 0 0 4.6491 3.2731 -2.2876 C 0 0 0 0 0 0 3.5454 2.8019 -1.5455 C 0 0 0 0 0 0 1.2341 1.7195 0.0251 C 0 0 0 0 0 0 0.7696 2.2873 1.2317 C 0 0 0 0 0 0 -0.4962 2.9012 1.2979 C 0 0 0 0 0 0 -1.3160 2.9497 0.1562 C 0 0 0 0 0 0 -0.8687 2.3818 -1.0522 C 0 0 0 0 0 0 0.3987 1.7697 -1.1131 C 0 0 0 0 0 0 -2.5388 3.5460 0.2320 O 0 0 0 0 0 0 2.2825 -2.8659 1.5843 H 0 0 0 0 0 0 3.6353 -3.4587 2.5644 H 0 0 0 0 0 0 2.8392 -1.9324 2.9871 H 0 0 0 0 0 0 6.9094 0.8042 -1.5631 H 0 0 0 0 0 0 6.7040 2.9233 -2.8698 H 0 0 0 0 0 0 4.5654 4.1929 -2.8490 H 0 0 0 0 0 0 2.6317 3.3783 -1.5488 H 0 0 0 0 0 0 1.3908 2.2516 2.1149 H 0 0 0 0 0 0 -0.8395 3.3336 2.2267 H 0 0 0 0 0 0 -1.4876 2.4072 -1.9370 H 0 0 0 0 0 0 0.7345 1.3316 -2.0420 H 0 0 0 0 0 0 -3.0325 3.5176 -0.5727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02227974 > 23.9068 > 0.000122704 > 1 > ZINC02227974-852 $$$$ ZINC02230211 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.1197 -2.4672 -1.5680 C 0 0 0 0 0 0 -0.9715 -1.8312 -0.7920 C 0 0 0 0 0 0 -0.8673 -0.5370 -0.7734 N 0 0 0 0 0 0 0.1563 0.0307 -0.0076 C 0 0 0 0 0 0 0.2904 1.4337 0.0281 C 0 0 0 0 0 0 1.3062 2.0315 0.7991 C 0 0 0 0 0 0 2.1946 1.2292 1.5405 C 0 0 0 0 0 0 2.0671 -0.1730 1.5096 C 0 0 0 0 0 0 1.0492 -0.7738 0.7367 C 0 0 0 0 0 0 0.8918 -2.2681 0.6739 C 0 0 0 0 0 0 1.6593 -2.9894 1.3192 O 0 0 0 0 0 0 -0.1155 -2.7412 -0.1137 N 0 0 0 0 0 0 -0.2333 -4.1553 -0.2879 C 0 0 0 0 0 0 0.1331 -4.7568 -1.5141 C 0 0 0 0 0 0 -0.0008 -6.1472 -1.6892 C 0 0 0 0 0 0 -0.4973 -6.9465 -0.6414 C 0 0 0 0 0 0 -0.8599 -6.3536 0.5834 C 0 0 0 0 0 0 -0.7276 -4.9634 0.7614 C 0 0 0 0 0 0 -0.6241 -8.2685 -0.8095 N 0 0 0 0 0 0 -2.8987 -1.7292 -1.7613 H 0 0 0 0 0 0 -1.7686 -2.8417 -2.5291 H 0 0 0 0 0 0 -2.5826 -3.2833 -1.0130 H 0 0 0 0 0 0 -0.3888 2.0568 -0.5362 H 0 0 0 0 0 0 1.4026 3.1072 0.8218 H 0 0 0 0 0 0 2.9740 1.6880 2.1320 H 0 0 0 0 0 0 2.7516 -0.7879 2.0777 H 0 0 0 0 0 0 0.5217 -4.1580 -2.3250 H 0 0 0 0 0 0 0.2820 -6.5910 -2.6326 H 0 0 0 0 0 0 -1.2395 -6.9558 1.3959 H 0 0 0 0 0 0 -1.0030 -4.5226 1.7087 H 0 0 0 0 0 0 -0.7931 -8.8632 -0.0112 H 0 0 0 0 0 0 -0.1897 -8.7211 -1.6004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02230211 > 30.3393 > 7.56892e-05 > 1 > ZINC02230211-853 $$$$ ZINC02231334 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.9349 -1.9729 -3.8436 C 0 0 0 0 0 0 6.5111 -2.2903 -2.5214 N 0 0 0 0 0 0 7.7019 -2.9607 -2.4534 C 0 0 0 0 0 0 8.3261 -3.3176 -3.4546 O 0 0 0 0 0 0 8.1947 -3.2310 -1.1048 C 0 0 0 0 0 0 7.4846 -2.8253 -0.0347 C 0 0 0 0 0 0 6.2819 -2.1486 -0.1667 N 0 0 0 0 0 0 5.8089 -1.8885 -1.3479 C 0 0 0 0 0 0 4.2357 -1.0040 -1.6614 S 0 0 0 0 0 0 3.6777 -0.6806 0.0332 C 0 0 0 0 0 0 2.3567 0.0633 0.0005 C 0 0 0 0 0 0 1.1405 -0.6520 -0.0152 C 0 0 0 0 0 0 -0.0862 0.0394 -0.0506 C 0 0 0 0 0 0 -0.1014 1.4474 -0.0729 C 0 0 0 0 0 0 1.1107 2.1644 -0.0620 C 0 0 0 0 0 0 2.3379 1.4739 -0.0266 C 0 0 0 0 0 0 7.8416 -3.0193 1.2810 N 0 0 0 0 0 0 5.8281 -0.8951 -3.9717 H 0 0 0 0 0 0 6.5361 -2.3160 -4.6865 H 0 0 0 0 0 0 4.9572 -2.4411 -3.9634 H 0 0 0 0 0 0 9.1302 -3.7573 -0.9883 H 0 0 0 0 0 0 4.4292 -0.0930 0.5618 H 0 0 0 0 0 0 3.5671 -1.6235 0.5700 H 0 0 0 0 0 0 1.1443 -1.7325 -0.0036 H 0 0 0 0 0 0 -1.0161 -0.5107 -0.0630 H 0 0 0 0 0 0 -1.0425 1.9774 -0.1015 H 0 0 0 0 0 0 1.0991 3.2446 -0.0832 H 0 0 0 0 0 0 3.2640 2.0307 -0.0239 H 0 0 0 0 0 0 8.6901 -3.4958 1.5528 H 0 0 0 0 0 0 7.2598 -2.6875 2.0369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02231334 > 5.6466 > 0.000195492 > 1 > ZINC02231334-854 $$$$ ZINC02247539 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.4604 -0.0373 1.8752 C 0 0 0 0 0 0 3.0070 1.1760 1.5249 C 0 0 0 0 0 0 2.6504 1.5827 0.1104 C 0 0 0 0 0 0 1.2580 1.9751 -0.0013 N 0 0 0 0 0 0 0.1907 1.0893 0.0868 C 0 0 0 0 0 0 -0.9820 1.7798 -0.0699 C 0 0 0 0 0 0 -0.6508 3.1607 -0.2531 C 0 0 0 0 0 0 0.7725 3.2641 -0.2083 C 0 0 0 0 0 0 1.4229 4.5049 -0.3568 C 0 0 0 0 0 0 0.6632 5.6730 -0.5531 C 0 0 0 0 0 0 -0.7414 5.5950 -0.5982 C 0 0 0 0 0 0 -1.3894 4.3519 -0.4486 C 0 0 0 0 0 0 -2.3552 1.2519 -0.0144 C 0 0 0 0 0 0 -2.7602 0.0936 0.5427 C 0 0 0 0 0 0 -4.1120 -0.4109 0.5274 C 0 0 0 0 0 0 -5.1266 0.0663 0.0262 O 0 0 0 0 0 0 -4.0286 -1.5580 1.2011 N 0 0 0 0 0 0 -2.7976 -1.8225 1.6436 C 0 0 0 0 0 0 -2.4522 -2.7974 2.2990 O 0 0 0 0 0 0 -2.0135 -0.8243 1.2472 N 0 0 0 0 0 0 3.6027 -0.8195 1.1437 H 0 0 0 0 0 0 3.6973 -0.2654 2.9045 H 0 0 0 0 0 0 2.8778 1.9344 2.2847 H 0 0 0 0 0 0 2.8375 0.7620 -0.5837 H 0 0 0 0 0 0 3.2923 2.4076 -0.1984 H 0 0 0 0 0 0 0.3731 0.0361 0.2398 H 0 0 0 0 0 0 2.4992 4.5641 -0.3183 H 0 0 0 0 0 0 1.1561 6.6287 -0.6676 H 0 0 0 0 0 0 -1.3252 6.4931 -0.7477 H 0 0 0 0 0 0 -2.4672 4.3054 -0.4833 H 0 0 0 0 0 0 -3.1007 1.8487 -0.5235 H 0 0 0 0 0 0 -4.8164 -2.1592 1.3696 H 0 0 0 0 0 0 -1.0413 -0.7070 1.4761 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC02247539 > -5.52128 > 0.000126742 > 1 > ZINC02247539-855 $$$$ ZINC02249307 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.8302 9.9715 -0.7084 C 0 0 0 0 0 0 -5.6021 8.4905 -0.4897 C 0 0 0 0 0 0 -4.3269 7.9310 -0.7000 C 0 0 0 0 0 0 -4.1164 6.5536 -0.4982 C 0 0 0 0 0 0 -5.1755 5.7131 -0.0846 C 0 0 0 0 0 0 -6.4517 6.2847 0.1214 C 0 0 0 0 0 0 -6.6648 7.6621 -0.0799 C 0 0 0 0 0 0 -4.9580 4.2835 0.1225 C 0 0 0 0 0 0 -5.7800 3.2608 0.5069 C 0 0 0 0 0 0 -4.9851 2.0805 0.5057 C 0 0 0 0 0 0 -3.7297 2.4609 0.1218 C 0 0 0 0 0 0 -3.7039 3.8020 -0.1062 O 0 0 0 0 0 0 -2.5214 1.7226 -0.0683 C 0 0 0 0 0 0 -1.4533 1.9043 -0.8768 C 0 0 0 0 0 0 -1.1893 2.8550 -1.9416 C 0 0 0 0 0 0 -2.0541 3.6497 -2.5940 C 0 0 0 0 0 0 0.1280 2.7061 -2.2809 N 0 0 0 0 0 0 0.4145 2.8459 -3.2408 H 0 0 0 0 0 0 0.6439 1.6294 -1.5774 N 0 0 0 0 0 0 1.5998 1.3376 -1.7162 H 0 0 0 0 0 0 -0.2518 1.0940 -0.7381 C 0 0 0 0 0 0 -0.0469 0.1274 -0.0085 O 0 0 0 0 0 0 -6.1248 10.1569 -1.7414 H 0 0 0 0 0 0 -6.6173 10.3446 -0.0527 H 0 0 0 0 0 0 -4.9227 10.5391 -0.5012 H 0 0 0 0 0 0 -3.5035 8.5549 -1.0164 H 0 0 0 0 0 0 -3.1280 6.1481 -0.6646 H 0 0 0 0 0 0 -7.2836 5.6720 0.4365 H 0 0 0 0 0 0 -7.6482 8.0793 0.0819 H 0 0 0 0 0 0 -6.8263 3.3539 0.7525 H 0 0 0 0 0 0 -5.2937 1.0750 0.7515 H 0 0 0 0 0 0 -2.4212 0.9207 0.6508 H 0 0 0 0 0 0 -1.7258 4.2827 -3.4051 H 0 0 0 0 0 0 -3.1059 3.6801 -2.3611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02249307 > 23.8717 > 0.000120562 > 1 > ZINC02249307-856 $$$$ ZINC02287514 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.6763 -0.7009 1.3030 C 0 0 0 0 0 0 -7.3610 0.0203 1.0935 C 0 0 0 0 0 0 -6.9660 1.0430 1.9797 C 0 0 0 0 0 0 -5.7449 1.7162 1.7850 C 0 0 0 0 0 0 -4.9098 1.3714 0.6981 C 0 0 0 0 0 0 -5.3088 0.3471 -0.1902 C 0 0 0 0 0 0 -6.5302 -0.3245 0.0079 C 0 0 0 0 0 0 -3.6715 2.0538 0.4982 N 0 0 0 0 0 0 -2.5256 1.4677 0.9521 C 0 0 0 0 0 0 -2.5662 0.3735 1.5282 O 0 0 0 0 0 0 -1.2491 2.1737 0.7190 C 0 0 0 0 0 0 -0.0918 1.5744 1.1108 C 0 0 0 0 0 0 1.3210 1.9566 0.9319 C 0 0 0 0 0 0 1.9402 2.5997 -0.1766 C 0 0 0 0 0 0 3.2588 2.7200 0.1641 C 0 0 0 0 0 0 3.4948 2.1894 1.3984 O 0 0 0 0 0 0 2.2994 1.7249 1.8560 C 0 0 0 0 0 0 -1.3395 3.5095 0.1038 C 0 0 0 0 0 0 -0.4078 4.2895 -0.0731 O 0 0 0 0 0 0 -2.5534 3.9094 -0.2838 N 0 0 0 0 0 0 -3.7092 3.2571 -0.1318 C 0 0 0 0 0 0 -4.7404 3.7733 -0.5579 O 0 0 0 0 0 0 -9.4759 -0.1869 0.7692 H 0 0 0 0 0 0 -8.6213 -1.7263 0.9361 H 0 0 0 0 0 0 -8.9368 -0.7370 2.3612 H 0 0 0 0 0 0 -7.5978 1.3167 2.8123 H 0 0 0 0 0 0 -5.4554 2.4982 2.4714 H 0 0 0 0 0 0 -4.6808 0.0705 -1.0242 H 0 0 0 0 0 0 -6.8254 -1.1056 -0.6776 H 0 0 0 0 0 0 -0.1784 0.6000 1.5716 H 0 0 0 0 0 0 1.4933 2.9357 -1.1008 H 0 0 0 0 0 0 4.1246 3.1363 -0.3305 H 0 0 0 0 0 0 2.3228 1.2707 2.8363 H 0 0 0 0 0 0 -2.6077 4.8131 -0.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC02287514 > -3.76352 > 0.000102738 > 1 > ZINC02287514-857 $$$$ ZINC02299147 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.6685 2.1432 -1.4324 C 0 0 0 0 0 0 -1.2775 1.9156 0.0521 C 0 0 0 0 0 0 -1.2313 3.2682 0.8818 C 0 0 0 0 0 0 0.0826 4.0401 0.6458 N 0 3 0 0 0 0 1.1854 3.3883 0.2691 C 0 0 0 0 0 0 2.5677 3.9250 0.0268 C 0 0 0 0 0 0 2.8929 5.1561 -0.0212 N 0 0 0 0 0 0 4.2777 5.3296 -0.3056 O 0 0 0 0 0 0 3.3657 2.6852 -0.1555 C 0 0 0 0 0 0 4.7573 2.5040 -0.3378 C 0 0 0 0 0 0 5.2734 1.1973 -0.4774 C 0 0 0 0 0 0 4.4112 0.0804 -0.4313 C 0 0 0 0 0 0 3.0251 0.2618 -0.2451 C 0 0 0 0 0 0 2.5200 1.5729 -0.1143 C 0 0 0 0 0 0 1.1618 2.0018 0.0979 C 0 0 0 0 0 0 0.0939 1.2485 0.0419 N 0 3 0 0 0 0 0.1090 0.0698 -0.3550 O 0 5 0 0 0 0 0.0371 5.2041 1.1020 O 0 5 0 0 0 0 -1.3311 3.0176 2.4126 C 0 0 0 0 0 0 -2.4278 4.1887 0.5060 C 0 0 0 0 0 0 -2.3092 0.9173 0.6429 C 0 0 0 0 0 0 -1.5661 1.2166 -2.0001 H 0 0 0 0 0 0 -2.7023 2.4677 -1.5456 H 0 0 0 0 0 0 -1.0251 2.8807 -1.9115 H 0 0 0 0 0 0 4.3667 6.2735 -0.2530 H 0 0 0 0 0 0 5.4378 3.3405 -0.3676 H 0 0 0 0 0 0 6.3365 1.0516 -0.6182 H 0 0 0 0 0 0 4.8103 -0.9186 -0.5383 H 0 0 0 0 0 0 2.3666 -0.5948 -0.2094 H 0 0 0 0 0 0 -1.1909 3.9484 2.9653 H 0 0 0 0 0 0 -2.3026 2.6238 2.7091 H 0 0 0 0 0 0 -0.5625 2.3261 2.7570 H 0 0 0 0 0 0 -2.3261 4.5885 -0.5025 H 0 0 0 0 0 0 -3.3863 3.6777 0.5801 H 0 0 0 0 0 0 -2.4741 5.0558 1.1670 H 0 0 0 0 0 0 -1.9910 0.5369 1.6132 H 0 0 0 0 0 0 -3.2996 1.3562 0.7506 H 0 0 0 0 0 0 -2.4114 0.0420 -0.0004 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 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 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 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 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 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 CHG 4 4 1 16 1 17 -1 18 -1 M END > ZINC02299147 > -23.6423 > 0.000117381 > 1 > ZINC02299147-858 $$$$ ZINC02300184 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4330 -2.3287 -0.7311 C 0 0 0 0 0 0 1.3508 -0.8421 -0.4439 C 0 0 0 0 0 0 0.1001 -0.2282 -0.2401 C 0 0 0 0 0 0 0.0280 1.1555 0.0057 C 0 0 0 0 0 0 1.2002 1.9404 0.0439 C 0 0 0 0 0 0 2.4691 1.3219 -0.1225 C 0 0 0 0 0 0 2.5262 -0.0654 -0.3836 C 0 0 0 0 0 0 3.7284 2.0398 0.0036 C 0 0 0 0 0 0 3.9475 3.0657 -0.7903 N 0 3 0 0 0 0 2.8660 3.9925 -1.3067 C 0 0 0 0 0 0 1.7038 4.3090 -0.3486 C 0 0 0 0 0 0 1.3121 5.4664 -0.2048 O 0 0 0 0 0 0 1.0397 3.3267 0.2696 N 0 0 0 0 0 0 5.0380 3.1916 -1.3723 O 0 5 0 0 0 0 4.7959 1.5792 0.8714 C 0 0 0 0 0 0 5.9602 0.9819 0.3457 C 0 0 0 0 0 0 6.9611 0.4927 1.2082 C 0 0 0 0 0 0 6.7988 0.5929 2.6043 C 0 0 0 0 0 0 5.6373 1.1894 3.1343 C 0 0 0 0 0 0 4.6383 1.6806 2.2695 C 0 0 0 0 0 0 1.4084 -2.5073 -1.8067 H 0 0 0 0 0 0 2.3565 -2.7540 -0.3362 H 0 0 0 0 0 0 0.5980 -2.8638 -0.2771 H 0 0 0 0 0 0 -0.8095 -0.8126 -0.2832 H 0 0 0 0 0 0 -0.9405 1.6144 0.1428 H 0 0 0 0 0 0 3.4829 -0.5409 -0.5418 H 0 0 0 0 0 0 2.5364 3.6198 -2.2755 H 0 0 0 0 0 0 3.3748 4.9408 -1.4856 H 0 0 0 0 0 0 0.2455 3.6288 0.8072 H 0 0 0 0 0 0 6.0919 0.9340 -0.7263 H 0 0 0 0 0 0 7.8565 0.0559 0.7916 H 0 0 0 0 0 0 7.5712 0.2249 3.2658 H 0 0 0 0 0 0 5.5149 1.2786 4.2036 H 0 0 0 0 0 0 3.7557 2.1433 2.6830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 9 1 14 -1 M END > ZINC02300184 > -43.6469 > 9.09753e-05 > 1 > ZINC02300184-859 $$$$ ZINC02328444 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.9035 1.8030 1.8182 C 0 0 0 0 0 0 2.5142 1.6380 0.3380 C 0 0 1 0 0 0 3.4530 2.4041 -0.6126 C 0 0 0 0 0 0 4.5576 1.4172 -0.9634 C 0 0 0 0 0 0 3.8741 0.0880 -0.7211 C 0 0 0 0 0 0 4.3075 -0.9865 -1.1247 O 0 0 0 0 0 0 2.7585 0.2823 -0.0177 O 0 0 0 0 0 0 1.0718 2.0087 0.1127 C 0 0 0 0 0 0 0.0528 1.1717 -0.2708 C 0 0 0 0 0 0 -1.4681 2.0084 -0.4099 S 0 0 0 0 0 0 -0.6442 3.4915 0.0603 C 0 0 0 0 0 0 0.6530 3.3299 0.3062 N 0 0 0 0 0 0 -1.2765 4.7135 0.1996 N 0 0 0 0 0 0 -2.5575 5.1094 0.1127 C 0 0 0 0 0 0 -3.3508 4.7699 -1.0040 C 0 0 0 0 0 0 -4.6880 5.2051 -1.0831 C 0 0 0 0 0 0 -5.2376 5.9870 -0.0490 C 0 0 0 0 0 0 -4.4463 6.3357 1.0624 C 0 0 0 0 0 0 -3.1087 5.9008 1.1413 C 0 0 0 0 0 0 2.2766 1.1786 2.4554 H 0 0 0 0 0 0 3.9417 1.5245 1.9982 H 0 0 0 0 0 0 2.7762 2.8358 2.1439 H 0 0 0 0 0 0 2.9239 2.6646 -1.5312 H 0 0 0 0 0 0 3.8209 3.3345 -0.1799 H 0 0 0 0 0 0 5.4109 1.5080 -0.2916 H 0 0 0 0 0 0 4.8983 1.5139 -1.9941 H 0 0 0 0 0 0 0.1139 0.1135 -0.4757 H 0 0 0 0 0 0 -0.6752 5.3686 0.6729 H 0 0 0 0 0 0 -2.9379 4.1806 -1.8095 H 0 0 0 0 0 0 -5.2900 4.9404 -1.9400 H 0 0 0 0 0 0 -6.2636 6.3210 -0.1097 H 0 0 0 0 0 0 -4.8648 6.9369 1.8562 H 0 0 0 0 0 0 -2.5156 6.1735 2.0019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02328444 > 2_S_7_8_3_1 > -27.8871 > 5.28851e-05 > 1 > 2_S_7_8_3_1 > 2_S_7_8_3_1 > ZINC02328444-860 $$$$ ZINC02328446 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.2419 -0.5754 0.9584 C 0 0 0 0 0 0 0.2911 0.2465 -0.2291 C 0 0 2 0 0 0 1.8252 0.1874 -0.3521 C 0 0 0 0 0 0 2.3371 1.3573 0.4763 C 0 0 0 0 0 0 1.1406 2.2854 0.4742 C 0 0 0 0 0 0 1.1917 3.4661 0.8038 O 0 0 0 0 0 0 0.0607 1.6191 0.0657 O 0 0 0 0 0 0 -0.3856 -0.1559 -1.5131 C 0 0 0 0 0 0 -1.2194 0.6149 -2.2856 C 0 0 0 0 0 0 -1.7906 -0.2400 -3.6910 S 0 0 0 0 0 0 -0.8689 -1.6420 -3.1576 C 0 0 0 0 0 0 -0.1924 -1.4419 -2.0300 N 0 0 0 0 0 0 -0.8133 -2.8371 -3.8512 N 0 0 0 0 0 0 -1.3055 -3.2476 -5.0320 C 0 0 0 0 0 0 -2.6663 -3.0640 -5.3577 C 0 0 0 0 0 0 -3.1665 -3.5126 -6.5956 C 0 0 0 0 0 0 -2.3102 -4.1525 -7.5122 C 0 0 0 0 0 0 -0.9539 -4.3461 -7.1868 C 0 0 0 0 0 0 -0.4538 -3.8978 -5.9485 C 0 0 0 0 0 0 -1.3179 -0.4401 1.0711 H 0 0 0 0 0 0 -0.0592 -1.6402 0.8111 H 0 0 0 0 0 0 0.2295 -0.2851 1.8972 H 0 0 0 0 0 0 2.2341 -0.7755 -0.0458 H 0 0 0 0 0 0 2.1237 0.3476 -1.3898 H 0 0 0 0 0 0 2.5585 1.0621 1.5016 H 0 0 0 0 0 0 3.2161 1.8310 0.0397 H 0 0 0 0 0 0 -1.5259 1.6344 -2.1053 H 0 0 0 0 0 0 -0.0789 -3.4222 -3.4863 H 0 0 0 0 0 0 -3.3363 -2.5852 -4.6587 H 0 0 0 0 0 0 -4.2088 -3.3675 -6.8390 H 0 0 0 0 0 0 -2.6940 -4.4968 -8.4620 H 0 0 0 0 0 0 -0.2953 -4.8384 -7.8873 H 0 0 0 0 0 0 0.5898 -4.0505 -5.7150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02328446 > 2_R_7_8_3_1 > -27.8673 > 3.62385e-05 > 1 > 2_R_7_8_3_1 > 2_R_7_8_3_1 > ZINC02328446-861 $$$$ ZINC02330599 3D Structure written by MMmdl. 36 40 0 0 1 0 999 V2000 4.2040 -0.1214 0.8154 C 0 0 0 0 0 0 2.8860 0.3721 0.8553 C 0 0 0 0 0 0 2.4716 1.3934 -0.0349 C 0 0 0 0 0 0 3.4114 1.9106 -0.9615 C 0 0 0 0 0 0 4.7317 1.4187 -0.9954 C 0 0 0 0 0 0 5.1265 0.4010 -0.1094 C 0 0 0 0 0 0 5.6352 1.9243 -1.8826 O 0 0 0 0 0 0 1.1287 1.8970 0.0046 N 0 0 0 0 0 0 0.0272 1.1256 0.0864 C 0 0 0 0 0 0 -0.0121 -0.1047 0.1185 O 0 0 0 0 0 0 -1.2478 1.9651 0.1273 C 0 0 1 0 0 0 -1.8274 1.7406 -0.7688 H 0 0 0 0 0 0 -2.1354 1.7786 1.4031 C 0 0 2 0 0 0 -2.5735 0.7819 1.4742 H 0 0 0 0 0 0 -3.2073 2.8613 1.2889 C 0 0 0 0 0 0 -2.7340 4.1206 1.2360 C 0 0 0 0 0 0 -1.2118 4.2357 1.3001 C 0 0 2 0 0 0 -0.8842 5.2763 1.2861 H 0 0 0 0 0 0 -0.7012 3.4186 0.0663 C 0 0 1 0 0 0 -1.0144 3.9023 -0.8596 H 0 0 0 0 0 0 0.8094 3.2054 0.0001 C 0 0 0 0 0 0 1.5925 4.1549 -0.0498 O 0 0 0 0 0 0 -0.7319 3.5210 2.5810 C 0 0 2 0 0 0 0.3233 3.6591 2.8136 H 0 0 0 0 0 0 -1.2687 2.0927 2.6409 C 0 0 1 0 0 0 -0.5586 1.3124 2.9119 H 0 0 0 0 0 0 -1.6115 3.0837 3.7373 C 0 0 0 0 0 0 4.5087 -0.9031 1.4955 H 0 0 0 0 0 0 2.1972 -0.0467 1.5757 H 0 0 0 0 0 0 3.1187 2.6916 -1.6480 H 0 0 0 0 0 0 6.1381 0.0230 -0.1380 H 0 0 0 0 0 0 5.3033 2.6541 -2.3817 H 0 0 0 0 0 0 -4.2574 2.6065 1.2611 H 0 0 0 0 0 0 -3.3577 5.0002 1.1607 H 0 0 0 0 0 0 -1.1226 2.9406 4.6990 H 0 0 0 0 0 0 -2.6264 3.4683 3.8100 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 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 21 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 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 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 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 21 22 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC02330599 > 11_S_9_19_13_12 > 13_R_11_25_15_14 > 17_S_19_23_16_18 > 19_R_21_11_17_20 > 23_S_17_25_27_24 > 25_R_13_23_27_26 > 78.6682 > 0.000151538 > 1 > 11_S_9_19_13_12 > 13_R_11_25_15_14 > 17_S_19_23_16_18 > 19_R_21_11_17_20 > 23_S_17_25_27_24 > 25_R_13_23_27_26 > 11_S_9_19_13_12 > 13_R_11_25_15_14 > 17_S_19_23_16_18 > 19_R_21_11_17_20 > 23_S_17_25_27_24 > 25_R_13_23_27_26 > ZINC02330599-862 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.1267 1.3279 8.0539 C 0 0 0 0 0 0 -6.3955 0.1693 7.7272 C 0 0 0 0 0 0 -5.4176 0.2155 6.7143 C 0 0 0 0 0 0 -5.1664 1.4223 6.0296 C 0 0 0 0 0 0 -5.9036 2.5797 6.3539 C 0 0 0 0 0 0 -6.8813 2.5328 7.3669 C 0 0 0 0 0 0 -4.1337 1.4662 4.9253 C 0 0 0 0 0 0 -4.7245 1.1510 3.6394 N 0 0 0 0 0 0 -3.9955 1.1225 2.4652 C 0 0 0 0 0 0 -4.7492 0.7975 1.3391 N 0 0 0 0 0 0 -5.7331 0.6063 1.4088 H 0 0 0 0 0 0 -4.2368 0.7117 0.0952 C 0 0 0 0 0 0 -4.9669 0.4151 -0.8493 O 0 0 0 0 0 0 -2.7986 0.9904 -0.0098 C 0 0 0 0 0 0 -2.1038 1.3065 1.1168 C 0 0 0 0 0 0 -2.7296 1.3665 2.3674 N 0 0 0 0 0 0 -0.6100 1.5944 1.0969 C 0 0 0 0 0 0 0.0763 1.0839 -0.1796 C 0 0 0 0 0 0 -0.7239 1.4896 -1.4226 C 0 0 0 0 0 0 -2.1424 0.8946 -1.3839 C 0 0 0 0 0 0 -7.8758 1.2926 8.8320 H 0 0 0 0 0 0 -6.5846 -0.7549 8.2543 H 0 0 0 0 0 0 -4.8609 -0.6770 6.4654 H 0 0 0 0 0 0 -5.7206 3.5061 5.8278 H 0 0 0 0 0 0 -7.4429 3.4212 7.6177 H 0 0 0 0 0 0 -3.3309 0.7597 5.1433 H 0 0 0 0 0 0 -3.6777 2.4571 4.8866 H 0 0 0 0 0 0 -5.7120 0.9590 3.7065 H 0 0 0 0 0 0 -0.1391 1.1536 1.9764 H 0 0 0 0 0 0 -0.4788 2.6739 1.1795 H 0 0 0 0 0 0 0.1629 -0.0029 -0.1406 H 0 0 0 0 0 0 1.0929 1.4744 -0.2371 H 0 0 0 0 0 0 -0.7850 2.5779 -1.4722 H 0 0 0 0 0 0 -0.2099 1.1688 -2.3295 H 0 0 0 0 0 0 -2.7697 1.3898 -2.1266 H 0 0 0 0 0 0 -2.1097 -0.1602 -1.6590 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -17.6541 > 8.30101e-05 > 1 > ZINC02342321-863 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.0361 1.2998 8.0701 C 0 0 0 0 0 0 -6.5927 0.1408 7.4040 C 0 0 0 0 0 0 -5.6615 0.2458 6.3523 C 0 0 0 0 0 0 -5.1704 1.5100 5.9642 C 0 0 0 0 0 0 -5.6170 2.6688 6.6321 C 0 0 0 0 0 0 -6.5484 2.5636 7.6839 C 0 0 0 0 0 0 -4.1730 1.6186 4.8285 C 0 0 0 0 0 0 -4.7027 1.1224 3.5744 N 0 0 0 0 0 0 -4.0465 1.0513 2.3779 C 0 0 0 0 0 0 -4.7683 0.6092 1.3657 N 0 0 0 0 0 0 -4.3421 0.0122 -1.6503 H 0 0 0 0 0 0 -4.1577 0.5261 0.1768 C 0 0 0 0 0 0 -4.8776 0.0615 -0.8792 O 0 0 0 0 0 0 -2.8131 0.8947 0.0043 C 0 0 0 0 0 0 -2.1522 1.3432 1.1668 C 0 0 0 0 0 0 -2.7761 1.4232 2.3518 N 0 0 0 0 0 0 -0.6981 1.7806 1.1477 C 0 0 0 0 0 0 0.0580 1.2888 -0.0960 C 0 0 0 0 0 0 -0.7528 1.5309 -1.3756 C 0 0 0 0 0 0 -2.1016 0.7931 -1.3409 C 0 0 0 0 0 0 -7.7507 1.2196 8.8764 H 0 0 0 0 0 0 -6.9665 -0.8290 7.6990 H 0 0 0 0 0 0 -5.3219 -0.6445 5.8422 H 0 0 0 0 0 0 -5.2494 3.6414 6.3383 H 0 0 0 0 0 0 -6.8897 3.4529 8.1936 H 0 0 0 0 0 0 -3.2762 1.0527 5.0840 H 0 0 0 0 0 0 -3.8622 2.6554 4.6940 H 0 0 0 0 0 0 -5.6738 0.8609 3.5397 H 0 0 0 0 0 0 -0.2000 1.4304 2.0526 H 0 0 0 0 0 0 -0.6818 2.8701 1.1837 H 0 0 0 0 0 0 0.2481 0.2193 0.0026 H 0 0 0 0 0 0 1.0322 1.7741 -0.1568 H 0 0 0 0 0 0 -0.9297 2.6028 -1.4801 H 0 0 0 0 0 0 -0.1835 1.2302 -2.2565 H 0 0 0 0 0 0 -2.7441 1.1794 -2.1333 H 0 0 0 0 0 0 -1.9399 -0.2656 -1.5495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -128.381 > 0.000142958 > 1 > ZINC02342321-864 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.0361 1.2998 8.0701 C 0 0 0 0 0 0 -6.5927 0.1408 7.4040 C 0 0 0 0 0 0 -5.6615 0.2458 6.3523 C 0 0 0 0 0 0 -5.1704 1.5100 5.9642 C 0 0 0 0 0 0 -5.6170 2.6688 6.6321 C 0 0 0 0 0 0 -6.5484 2.5636 7.6839 C 0 0 0 0 0 0 -4.1730 1.6186 4.8285 C 0 0 0 0 0 0 -4.7027 1.1224 3.5744 N 0 0 0 0 0 0 -4.0465 1.0513 2.3779 C 0 0 0 0 0 0 -4.7683 0.6092 1.3657 N 0 0 0 0 0 0 -4.3421 0.0122 -1.6503 H 0 0 0 0 0 0 -4.1577 0.5261 0.1768 C 0 0 0 0 0 0 -4.8776 0.0615 -0.8792 O 0 0 0 0 0 0 -2.8131 0.8947 0.0043 C 0 0 0 0 0 0 -2.1522 1.3432 1.1668 C 0 0 0 0 0 0 -2.7761 1.4232 2.3518 N 0 0 0 0 0 0 -0.6981 1.7806 1.1477 C 0 0 0 0 0 0 0.0580 1.2888 -0.0960 C 0 0 0 0 0 0 -0.7528 1.5309 -1.3756 C 0 0 0 0 0 0 -2.1016 0.7931 -1.3409 C 0 0 0 0 0 0 -7.7507 1.2196 8.8764 H 0 0 0 0 0 0 -6.9665 -0.8290 7.6990 H 0 0 0 0 0 0 -5.3219 -0.6445 5.8422 H 0 0 0 0 0 0 -5.2494 3.6414 6.3383 H 0 0 0 0 0 0 -6.8897 3.4529 8.1936 H 0 0 0 0 0 0 -3.2762 1.0527 5.0840 H 0 0 0 0 0 0 -3.8622 2.6554 4.6940 H 0 0 0 0 0 0 -5.6738 0.8609 3.5397 H 0 0 0 0 0 0 -0.2000 1.4304 2.0526 H 0 0 0 0 0 0 -0.6818 2.8701 1.1837 H 0 0 0 0 0 0 0.2481 0.2193 0.0026 H 0 0 0 0 0 0 1.0322 1.7741 -0.1568 H 0 0 0 0 0 0 -0.9297 2.6028 -1.4801 H 0 0 0 0 0 0 -0.1835 1.2302 -2.2565 H 0 0 0 0 0 0 -2.7441 1.1794 -2.1333 H 0 0 0 0 0 0 -1.9399 -0.2656 -1.5495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -128.381 > 0.000142958 > 1 > ZINC02342321-865 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.6957 1.2213 8.2960 C 0 0 0 0 0 0 -5.7865 0.2799 7.7765 C 0 0 0 0 0 0 -5.1501 0.5211 6.5433 C 0 0 0 0 0 0 -5.4226 1.7045 5.8230 C 0 0 0 0 0 0 -6.3315 2.6463 6.3490 C 0 0 0 0 0 0 -6.9676 2.4044 7.5824 C 0 0 0 0 0 0 -4.7389 1.9725 4.4963 C 0 0 0 0 0 0 -4.7139 0.8125 3.6233 N 0 0 0 0 0 0 -4.1236 0.8978 2.3877 C 0 0 0 0 0 0 -4.8504 0.9029 1.3212 N 0 0 0 0 0 0 -2.1953 0.8946 3.2378 H 0 0 0 0 0 0 -4.2394 0.9879 0.0597 C 0 0 0 0 0 0 -4.9180 0.9986 -0.9645 O 0 0 0 0 0 0 -2.7665 1.0618 0.0125 C 0 0 0 0 0 0 -2.0835 1.0396 1.1805 C 0 0 0 0 0 0 -2.7422 0.9570 2.3936 N 0 0 0 0 0 0 -0.5634 1.0878 1.2619 C 0 0 0 0 0 0 0.1038 0.7751 -0.0879 C 0 0 0 0 0 0 -0.5832 1.5329 -1.2317 C 0 0 0 0 0 0 -2.0699 1.1457 -1.3412 C 0 0 0 0 0 0 -7.1847 1.0360 9.2416 H 0 0 0 0 0 0 -5.5777 -0.6277 8.3246 H 0 0 0 0 0 0 -4.4527 -0.2065 6.1533 H 0 0 0 0 0 0 -6.5488 3.5574 5.8097 H 0 0 0 0 0 0 -7.6656 3.1265 7.9813 H 0 0 0 0 0 0 -3.7217 2.3129 4.6941 H 0 0 0 0 0 0 -5.2497 2.7879 3.9800 H 0 0 0 0 0 0 -5.6505 0.4328 3.5818 H 0 0 0 0 0 0 -0.1976 0.4026 2.0278 H 0 0 0 0 0 0 -0.2790 2.0940 1.5730 H 0 0 0 0 0 0 0.0506 -0.2970 -0.2839 H 0 0 0 0 0 0 1.1639 1.0285 -0.0485 H 0 0 0 0 0 0 -0.4976 2.6066 -1.0575 H 0 0 0 0 0 0 -0.0783 1.3351 -2.1782 H 0 0 0 0 0 0 -2.5939 1.8608 -1.9772 H 0 0 0 0 0 0 -2.1716 0.1724 -1.8224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -16.6339 > 9.81932e-05 > 1 > ZINC02342321-866 $$$$ ZINC02347764 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.9079 -4.3289 -0.5653 C 0 0 0 0 0 0 -2.4231 -2.8877 -0.5251 C 0 0 0 0 0 0 -1.3220 -2.0003 -0.3785 O 0 0 0 0 0 0 -1.5412 -0.6706 -0.3198 C 0 0 0 0 0 0 -2.6683 -0.1783 -0.3790 O 0 0 0 0 0 0 -0.2822 0.1342 -0.1730 C 0 0 0 0 0 0 0.9271 -0.5393 0.0363 C 0 0 0 0 0 0 2.1110 0.0635 0.2057 N 0 0 0 0 0 0 2.1077 1.3811 0.1395 C 0 0 0 0 0 0 3.1653 2.1745 0.2720 N 0 0 0 0 0 0 4.0943 1.8194 0.4477 H 0 0 0 0 0 0 2.8064 3.4988 0.1207 C 0 0 0 0 0 0 3.5514 4.6750 0.1641 C 0 0 0 0 0 0 2.8450 5.8742 -0.0598 C 0 0 0 0 0 0 1.4595 5.8660 -0.3187 C 0 0 0 0 0 0 0.7230 4.6632 -0.3552 C 0 0 0 0 0 0 1.4281 3.4796 -0.1193 C 0 0 0 0 0 0 1.0128 2.1384 -0.0738 N 0 3 0 0 0 0 -0.2616 1.5477 -0.2231 C 0 0 0 0 0 0 -1.3272 2.3370 -0.3920 N 0 0 0 0 0 0 -1.2278 -4.4830 -1.4033 H 0 0 0 0 0 0 -1.3795 -4.5867 0.3527 H 0 0 0 0 0 0 -2.7353 -5.0303 -0.6783 H 0 0 0 0 0 0 -3.1174 -2.7600 0.3071 H 0 0 0 0 0 0 -2.9665 -2.6574 -1.4429 H 0 0 0 0 0 0 0.9753 -1.6169 0.0934 H 0 0 0 0 0 0 4.6157 4.6857 0.3524 H 0 0 0 0 0 0 3.3751 6.8175 -0.0409 H 0 0 0 0 0 0 0.9492 6.8028 -0.4982 H 0 0 0 0 0 0 -0.3323 4.6964 -0.5753 H 0 0 0 0 0 0 -1.3178 3.2783 -0.0391 H 0 0 0 0 0 0 -2.2442 1.8981 -0.4055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 19 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 18 1 M END > ZINC02347764 > -70.9601 > 7.55154e-05 > 1 > ZINC02347764-867 $$$$ ZINC02387185 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.3213 1.4932 0.2646 C 0 0 0 0 0 0 -0.0116 0.9912 -0.0325 N 0 0 0 0 0 0 -1.1588 1.6942 -0.0405 C 0 0 0 0 0 0 -1.1862 3.0743 0.2550 C 0 0 0 0 0 0 -2.4032 3.7832 0.2375 C 0 0 0 0 0 0 -3.6115 3.1187 -0.0734 C 0 0 0 0 0 0 -3.5808 1.7391 -0.3690 C 0 0 0 0 0 0 -2.3629 1.0323 -0.3519 C 0 0 0 0 0 0 -4.9048 3.8320 -0.1165 C 0 0 0 0 0 0 -5.0023 5.1687 -0.2975 C 0 0 0 0 0 0 -6.2982 5.8526 -0.2996 C 0 0 0 0 0 0 -6.3852 7.0688 -0.4694 O 0 0 0 0 0 0 -7.4769 4.9909 -0.0858 C 0 0 0 0 0 0 -8.7820 5.5290 -0.0765 C 0 0 0 0 0 0 -9.8877 4.6818 0.1286 C 0 0 0 0 0 0 -9.6908 3.3021 0.3239 C 0 0 0 0 0 0 -8.3885 2.7666 0.3146 C 0 0 0 0 0 0 -7.2765 3.6071 0.1098 C 0 0 0 0 0 0 -6.0182 3.0505 0.1084 O 0 0 0 0 0 0 -11.1524 5.1878 0.1397 O 0 0 0 0 0 0 1.6062 2.2757 -0.4401 H 0 0 0 0 0 0 1.3646 1.9020 1.2750 H 0 0 0 0 0 0 2.0549 0.6894 0.1928 H 0 0 0 0 0 0 -0.0755 0.0066 -0.2513 H 0 0 0 0 0 0 -0.2783 3.6043 0.5001 H 0 0 0 0 0 0 -2.3887 4.8343 0.4808 H 0 0 0 0 0 0 -4.4918 1.2133 -0.6147 H 0 0 0 0 0 0 -2.3659 -0.0228 -0.5818 H 0 0 0 0 0 0 -4.1324 5.7837 -0.4625 H 0 0 0 0 0 0 -8.9225 6.5900 -0.2276 H 0 0 0 0 0 0 -10.5404 2.6536 0.4815 H 0 0 0 0 0 0 -8.2416 1.7075 0.4660 H 0 0 0 0 0 0 -11.1908 6.1219 0.0026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 M END > ZINC02387185 > -10.9193 > 0.000154818 > 1 > ZINC02387185-868 $$$$ ZINC02391929 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.1017 8.4027 0.0567 C 0 0 0 0 0 0 -3.2515 7.3917 0.0594 C 0 0 0 0 0 0 -2.7172 6.0805 0.0486 O 0 0 0 0 0 0 -3.5489 5.0217 0.0491 C 0 0 0 0 0 0 -4.7766 5.1320 0.0585 O 0 0 0 0 0 0 -2.8404 3.7458 0.0372 C 0 0 0 0 0 0 -3.4313 2.5092 0.0351 C 0 0 0 0 0 0 -2.4595 1.5441 0.0230 O 0 0 0 0 0 0 -1.2858 2.2371 0.0180 C 0 0 0 0 0 0 -1.4607 3.5581 0.0262 N 0 0 0 0 0 0 -0.0303 1.4901 0.0049 C 0 0 0 0 0 0 1.2016 2.1794 -0.0007 C 0 0 0 0 0 0 2.4178 1.4683 -0.0133 C 0 0 0 0 0 0 2.4098 0.0599 -0.0203 C 0 0 0 0 0 0 1.1846 -0.6351 -0.0148 C 0 0 0 0 0 0 -0.0307 0.0778 -0.0022 C 0 0 0 0 0 0 3.5645 -0.6171 -0.0323 N 0 0 0 0 0 0 -1.4661 8.2743 0.9331 H 0 0 0 0 0 0 -1.4785 8.2837 -0.8300 H 0 0 0 0 0 0 -2.4822 9.4240 0.0648 H 0 0 0 0 0 0 -3.8859 7.5406 -0.8157 H 0 0 0 0 0 0 -3.8735 7.5312 0.9448 H 0 0 0 0 0 0 -4.4610 2.1826 0.0410 H 0 0 0 0 0 0 1.2110 3.2600 0.0047 H 0 0 0 0 0 0 3.3493 2.0151 -0.0174 H 0 0 0 0 0 0 1.1640 -1.7151 -0.0201 H 0 0 0 0 0 0 -0.9648 -0.4644 0.0020 H 0 0 0 0 0 0 3.5898 -1.6264 -0.0369 H 0 0 0 0 0 0 4.4569 -0.1448 -0.0359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC02391929 > 9.66547 > 0.000139359 > 1 > ZINC02391929-869 $$$$ ZINC02441438 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.3261 11.5776 -1.0800 C 0 0 0 0 0 0 -3.5222 10.0528 -1.0321 C 0 0 1 0 0 0 -3.5738 9.6937 -2.0617 H 0 0 0 0 0 0 -2.3279 9.3420 -0.3632 C 0 0 0 0 0 0 -2.5770 7.8573 -0.1550 C 0 0 0 0 0 0 -3.8755 7.3236 -0.1148 C 0 0 0 0 0 0 -3.9595 5.9354 0.0680 C 0 0 0 0 0 0 -2.8596 5.1719 0.2083 N 0 0 0 0 0 0 -1.6894 5.7880 0.1620 C 0 0 0 0 0 0 -1.4849 7.0827 -0.0149 N 0 0 0 0 0 0 -0.5385 5.0532 0.2897 N 0 0 0 0 0 0 -0.2450 3.7397 0.3697 C 0 0 0 0 0 0 0.9403 3.2720 -0.2380 C 0 0 0 0 0 0 1.2954 1.9110 -0.1593 C 0 0 0 0 0 0 0.4706 1.0056 0.5347 C 0 0 0 0 0 0 -0.7083 1.4650 1.1515 C 0 0 0 0 0 0 -1.0626 2.8259 1.0726 C 0 0 0 0 0 0 -5.0837 8.1649 -0.2692 C 0 0 0 0 0 0 -6.2277 7.7201 -0.3046 O 0 0 0 0 0 0 -4.8584 9.6776 -0.3571 C 0 0 0 0 0 0 -2.4058 11.8407 -1.6030 H 0 0 0 0 0 0 -4.1495 12.0643 -1.6043 H 0 0 0 0 0 0 -3.2724 12.0058 -0.0783 H 0 0 0 0 0 0 -2.1235 9.7823 0.6134 H 0 0 0 0 0 0 -1.4260 9.4769 -0.9621 H 0 0 0 0 0 0 -4.9101 5.4235 0.1079 H 0 0 0 0 0 0 0.2576 5.6447 0.1301 H 0 0 0 0 0 0 1.5854 3.9504 -0.7769 H 0 0 0 0 0 0 2.2012 1.5620 -0.6328 H 0 0 0 0 0 0 0.7414 -0.0388 0.5949 H 0 0 0 0 0 0 -1.3442 0.7758 1.6873 H 0 0 0 0 0 0 -1.9679 3.1609 1.5575 H 0 0 0 0 0 0 -4.8997 10.0830 0.6540 H 0 0 0 0 0 0 -5.6924 10.1178 -0.9049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02441438 > 2_S_20_4_1_3 > -94.3121 > 0.000101203 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC02441438-870 $$$$ ZINC02441440 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5838 2.2817 1.2732 C 0 0 0 0 0 0 -0.0439 1.7181 -0.0522 C 0 0 2 0 0 0 -0.2227 0.6411 -0.0506 H 0 0 0 0 0 0 1.4788 1.9246 -0.1850 C 0 0 0 0 0 0 2.0023 1.5283 -1.5555 C 0 0 0 0 0 0 1.1613 1.4648 -2.6787 C 0 0 0 0 0 0 1.7732 1.0711 -3.8779 C 0 0 0 0 0 0 3.0866 0.7822 -3.9411 N 0 0 0 0 0 0 3.7795 0.8820 -2.8183 C 0 0 0 0 0 0 3.3152 1.2407 -1.6328 N 0 0 0 0 0 0 5.1237 0.6104 -2.8326 N 0 0 0 0 0 0 6.0333 0.3275 -3.7867 C 0 0 0 0 0 0 5.7250 -0.4764 -4.9076 C 0 0 0 0 0 0 6.7105 -0.7670 -5.8709 C 0 0 0 0 0 0 8.0159 -0.2625 -5.7195 C 0 0 0 0 0 0 8.3336 0.5312 -4.6012 C 0 0 0 0 0 0 7.3474 0.8216 -3.6382 C 0 0 0 0 0 0 -0.2834 1.7788 -2.6062 C 0 0 0 0 0 0 -1.0567 1.6673 -3.5535 O 0 0 0 0 0 0 -0.8047 2.2989 -1.2628 C 0 0 0 0 0 0 -0.4426 3.3614 1.3361 H 0 0 0 0 0 0 -1.6504 2.0805 1.3814 H 0 0 0 0 0 0 -0.0787 1.8308 2.1284 H 0 0 0 0 0 0 1.7344 2.9726 -0.0244 H 0 0 0 0 0 0 2.0044 1.3534 0.5818 H 0 0 0 0 0 0 1.2159 0.9860 -4.7996 H 0 0 0 0 0 0 5.5207 0.8296 -1.9362 H 0 0 0 0 0 0 4.7304 -0.8775 -5.0376 H 0 0 0 0 0 0 6.4609 -1.3784 -6.7255 H 0 0 0 0 0 0 8.7714 -0.4851 -6.4594 H 0 0 0 0 0 0 9.3346 0.9190 -4.4815 H 0 0 0 0 0 0 7.6105 1.4342 -2.7884 H 0 0 0 0 0 0 -1.8659 2.0585 -1.1899 H 0 0 0 0 0 0 -0.7303 3.3864 -1.2715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02441440 > 2_R_20_4_1_3 > -94.314 > 7.46943e-05 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC02441440-871 $$$$ ZINC02453954 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.4771 3.9708 0.0623 C 0 0 0 0 0 0 1.1830 3.1849 0.0265 C 0 0 0 0 0 0 1.2119 1.7849 -0.1412 C 0 0 0 0 0 0 0.0123 1.0439 -0.1784 C 0 0 0 0 0 0 -1.2409 1.6819 -0.0511 C 0 0 0 0 0 0 -1.2469 3.1073 0.1166 C 0 0 0 0 0 0 -0.0531 3.8495 0.1542 C 0 0 0 0 0 0 -2.5806 3.4841 0.2156 N 0 0 0 0 0 0 -2.9647 4.4086 0.3421 H 0 0 0 0 0 0 -3.3812 2.3653 0.1188 C 0 0 0 0 0 0 -2.6110 1.2640 -0.0436 C 0 0 0 0 0 0 -3.1728 -0.0159 -0.1681 N 0 0 0 0 0 0 -4.4790 -0.0768 -0.1188 C 0 0 0 0 0 0 -5.3358 1.0541 0.0234 N 0 0 0 0 0 0 -4.8403 2.3147 0.1687 C 0 0 0 0 0 0 -5.5092 3.3416 0.3001 O 0 0 0 0 0 0 -6.7762 0.7879 0.1250 C 0 0 0 0 0 0 -7.3087 1.0049 1.5051 C 0 0 0 0 0 0 -7.8401 2.0804 2.1609 C 0 0 0 0 0 0 -8.1422 1.6373 3.4782 C 0 0 0 0 0 0 -7.7693 0.3242 3.5286 C 0 0 0 0 0 0 -7.2567 -0.0754 2.3328 O 0 0 0 0 0 0 2.7639 4.2689 -0.9463 H 0 0 0 0 0 0 2.3722 4.8695 0.6707 H 0 0 0 0 0 0 3.2837 3.3719 0.4860 H 0 0 0 0 0 0 2.1570 1.2697 -0.2427 H 0 0 0 0 0 0 0.0377 -0.0275 -0.3057 H 0 0 0 0 0 0 -0.0880 4.9207 0.2798 H 0 0 0 0 0 0 -5.0025 -1.0320 -0.1811 H 0 0 0 0 0 0 -7.2963 1.4570 -0.5626 H 0 0 0 0 0 0 -7.0374 -0.2167 -0.2108 H 0 0 0 0 0 0 -7.9815 3.0674 1.7429 H 0 0 0 0 0 0 -8.5725 2.2086 4.2880 H 0 0 0 0 0 0 -7.7943 -0.4343 4.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC02453954 > -11.0789 > 8.78325e-05 > 1 > ZINC02453954-872 $$$$ ZINC02465937 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8534 8.4685 2.8327 C 0 0 0 0 0 0 -2.7316 7.6668 1.5533 C 0 0 0 0 0 0 -2.6467 8.3255 0.3096 C 0 0 0 0 0 0 -2.5321 7.5792 -0.8789 C 0 0 0 0 0 0 -2.5010 6.1726 -0.8303 C 0 0 0 0 0 0 -2.5833 5.5050 0.4128 C 0 0 0 0 0 0 -2.6974 6.2582 1.6039 C 0 0 0 0 0 0 -2.5507 4.0784 0.4655 N 0 0 0 0 0 0 -1.3395 3.4532 0.3952 C 0 0 0 0 0 0 -0.2955 4.1093 0.2949 O 0 0 0 0 0 0 -1.3260 1.9789 0.4249 C 0 0 0 0 0 0 -0.1493 1.3215 0.2636 C 0 0 0 0 0 0 0.1844 -0.0618 0.1242 C 0 0 0 0 0 0 1.2551 -0.7929 0.5597 C 0 0 0 0 0 0 1.0422 -2.1282 0.1178 C 0 0 0 0 0 0 -0.1427 -2.1139 -0.5605 C 0 0 0 0 0 0 -0.6714 -0.8611 -0.5716 O 0 0 0 0 0 0 -2.6149 1.3082 0.6601 C 0 0 0 0 0 0 -2.7788 0.1063 0.8537 O 0 0 0 0 0 0 -3.6968 2.0913 0.6880 N 0 0 0 0 0 0 -3.7357 3.4236 0.5903 C 0 0 0 0 0 0 -4.8272 3.9882 0.6276 O 0 0 0 0 0 0 -1.8692 8.6199 3.2766 H 0 0 0 0 0 0 -3.2986 9.4454 2.6422 H 0 0 0 0 0 0 -3.4820 7.9492 3.5568 H 0 0 0 0 0 0 -2.6684 9.4049 0.2610 H 0 0 0 0 0 0 -2.4665 8.0870 -1.8300 H 0 0 0 0 0 0 -2.4102 5.6112 -1.7485 H 0 0 0 0 0 0 -2.7609 5.7553 2.5578 H 0 0 0 0 0 0 0.7266 1.9379 0.1202 H 0 0 0 0 0 0 2.0891 -0.4138 1.1324 H 0 0 0 0 0 0 1.6730 -2.9906 0.2776 H 0 0 0 0 0 0 -0.7282 -2.8646 -1.0715 H 0 0 0 0 0 0 -4.5814 1.6272 0.8169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC02465937 > -14.9648 > 0.000132922 > 1 > ZINC02465937-873 $$$$ ZINC02471317 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.1024 9.7159 0.0196 C 0 0 0 0 0 0 -0.2135 8.2642 0.0006 N 0 0 0 0 0 0 -1.3257 7.4976 0.0220 C 0 0 0 0 0 0 -2.5744 8.1519 0.0692 C 0 0 0 0 0 0 -3.7704 7.4234 0.0937 C 0 0 0 0 0 0 -3.7439 6.0144 0.0713 C 0 0 0 0 0 0 -2.4889 5.3662 0.0240 C 0 0 0 0 0 0 -1.2459 6.0667 -0.0023 C 0 0 0 0 0 0 0.0628 5.3067 -0.0529 C 0 0 0 0 0 0 1.1581 5.8741 -0.0768 O 0 0 0 0 0 0 -0.0032 3.8165 -0.0738 C 0 0 0 0 0 0 1.1954 3.0637 -0.1210 C 0 0 0 0 0 0 1.1580 1.6577 -0.1415 C 0 0 0 0 0 0 -0.0798 0.9936 -0.1148 C 0 0 0 0 0 0 -1.2733 1.7382 -0.0678 C 0 0 0 0 0 0 -1.2528 3.1548 -0.0467 C 0 0 0 0 0 0 -2.4913 3.9558 0.0024 C 0 0 0 0 0 0 -3.6619 3.2957 0.0272 N 0 0 0 0 0 0 -4.7849 3.9836 0.0711 C 0 0 0 0 0 0 -4.8811 5.2940 0.0941 N 0 0 0 0 0 0 -4.9780 8.0303 0.1389 N 0 0 0 0 0 0 -5.2893 9.4507 0.1700 C 0 0 0 0 0 0 0.9467 10.0130 -0.0071 H 0 0 0 0 0 0 -0.5986 10.1567 -0.8464 H 0 0 0 0 0 0 -0.5458 10.1295 0.9265 H 0 0 0 0 0 0 0.6713 7.7575 -0.0335 H 0 0 0 0 0 0 -2.6253 9.2281 0.0872 H 0 0 0 0 0 0 2.1543 3.5637 -0.1419 H 0 0 0 0 0 0 2.0775 1.0905 -0.1776 H 0 0 0 0 0 0 -0.1165 -0.0864 -0.1303 H 0 0 0 0 0 0 -2.2171 1.2118 -0.0478 H 0 0 0 0 0 0 -5.7069 3.4212 0.0900 H 0 0 0 0 0 0 -5.7406 7.3536 0.1513 H 0 0 0 0 0 0 -4.8541 9.9246 1.0509 H 0 0 0 0 0 0 -4.9072 9.9517 -0.7205 H 0 0 0 0 0 0 -6.3692 9.6004 0.2046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02471317 > -50.8642 > 8.72071e-05 > 1 > ZINC02471317-874 $$$$ ZINC02477039 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.3391 -6.0251 -0.9921 C 0 0 0 0 0 0 0.0480 -6.1541 -0.8274 C 0 0 0 0 0 0 0.8003 -5.0542 -0.3809 C 0 0 0 0 0 0 0.2006 -3.8072 -0.0994 C 0 0 0 0 0 0 -1.2185 -3.6816 -0.2653 C 0 0 0 0 0 0 -1.9617 -4.7976 -0.7088 C 0 0 0 0 0 0 -1.9482 -2.5694 -0.0331 N 0 0 0 0 0 0 -1.5286 -1.2049 0.2430 C 0 0 2 0 0 0 -2.2810 -0.5925 -0.2578 H 0 0 0 0 0 0 -0.1800 -0.8827 -0.4358 C 0 0 1 0 0 0 0.0146 0.6315 -0.6626 C 0 0 0 0 0 0 0.8354 1.4590 0.3323 C 0 0 0 0 0 0 1.5591 0.6102 1.3878 C 0 0 0 0 0 0 2.1039 -0.7005 0.8080 C 0 0 0 0 0 0 0.9953 -1.5826 0.2492 C 0 0 0 0 0 0 1.1078 -2.8427 0.3756 N 0 0 0 0 0 0 -0.5072 1.1887 -1.6271 O 0 0 0 0 0 0 -1.6208 -0.8353 1.7232 C 0 0 0 0 0 0 -1.2746 -1.7599 2.7342 C 0 0 0 0 0 0 -1.3530 -1.3935 4.0915 C 0 0 0 0 0 0 -1.7819 -0.1015 4.4501 C 0 0 0 0 0 0 -2.1362 0.8221 3.4475 C 0 0 0 0 0 0 -2.0606 0.4541 2.0917 C 0 0 0 0 0 0 -2.5496 2.0779 3.7777 O 0 0 0 0 0 0 -1.9263 -6.8654 -1.3324 H 0 0 0 0 0 0 0.5365 -7.0946 -1.0371 H 0 0 0 0 0 0 1.8660 -5.1721 -0.2480 H 0 0 0 0 0 0 -3.0308 -4.7245 -0.8425 H 0 0 0 0 0 0 -2.9492 -2.6903 -0.0588 H 0 0 0 0 0 0 1.5679 2.0212 -0.2471 H 0 0 0 0 0 0 0.1870 2.1924 0.8123 H 0 0 0 0 0 0 0.8853 0.3948 2.2182 H 0 0 0 0 0 0 2.3784 1.1891 1.8142 H 0 0 0 0 0 0 2.6383 -1.2461 1.5876 H 0 0 0 0 0 0 2.8286 -0.5005 0.0179 H 0 0 0 0 0 0 -0.2269 -1.2867 -1.4471 H 0 0 0 0 0 0 -0.9387 -2.7524 2.4673 H 0 0 0 0 0 0 -1.0817 -2.1064 4.8564 H 0 0 0 0 0 0 -1.8352 0.1670 5.4947 H 0 0 0 0 0 0 -2.3379 1.1719 1.3328 H 0 0 0 0 0 0 -2.6112 2.2242 4.7087 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 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 15 1 0 0 0 10 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02477039 > 8_R_7_18_10_9 > 10_R_11_15_8_36 > 23.361 > 0.000110643 > 1 > 8_R_7_18_10_9 > 10_R_11_15_8_36 > 8_R_7_18_10_9 > 10_R_11_15_8_36 > ZINC02477039-875 $$$$ ZINC02481049 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.8274 2.0321 -0.0083 C 0 0 0 0 0 0 2.4328 1.5066 -0.4091 C 0 0 0 0 0 0 2.4191 -0.0389 -0.3225 C 0 0 0 0 0 0 1.0406 -0.6828 -0.1736 C 0 0 0 0 0 0 -0.1155 0.0369 0.1742 C 0 0 0 0 0 0 -1.3467 -0.6544 0.2646 C 0 0 0 0 0 0 -1.2775 -2.0433 0.0279 N 0 3 0 0 0 0 -2.2574 -3.0473 0.0867 C 0 0 0 0 0 0 -3.6125 -3.0036 0.4259 C 0 0 0 0 0 0 -4.3262 -4.2194 0.3699 C 0 0 0 0 0 0 -3.7001 -5.4246 -0.0075 C 0 0 0 0 0 0 -2.3294 -5.4623 -0.3351 C 0 0 0 0 0 0 -1.6425 -4.2521 -0.2705 C 0 0 0 0 0 0 -0.3199 -3.9284 -0.4990 N 0 0 0 0 0 0 0.4179 -4.5637 -0.7665 H 0 0 0 0 0 0 -0.1119 -2.6305 -0.3044 C 0 0 0 0 0 0 1.0431 -2.0009 -0.4169 N 0 0 0 0 0 0 -2.5294 -0.1031 0.5525 N 0 0 0 0 0 0 -0.0117 1.5137 0.4005 C 0 0 0 0 0 0 -0.9762 2.2727 0.4803 O 0 0 0 0 0 0 1.3918 2.0977 0.5638 C 0 0 0 0 0 0 2.1544 1.9628 -1.8608 C 0 0 0 0 0 0 4.6094 1.6350 -0.6578 H 0 0 0 0 0 0 3.8777 3.1205 -0.0734 H 0 0 0 0 0 0 4.0877 1.7608 1.0160 H 0 0 0 0 0 0 2.9904 -0.3563 0.5513 H 0 0 0 0 0 0 2.9362 -0.4692 -1.1823 H 0 0 0 0 0 0 -4.1207 -2.1047 0.7380 H 0 0 0 0 0 0 -5.3770 -4.2264 0.6272 H 0 0 0 0 0 0 -4.2815 -6.3369 -0.0376 H 0 0 0 0 0 0 -1.8517 -6.3910 -0.6138 H 0 0 0 0 0 0 -3.3650 -0.5128 0.1722 H 0 0 0 0 0 0 -2.5537 0.9130 0.6059 H 0 0 0 0 0 0 1.3342 3.1805 0.4399 H 0 0 0 0 0 0 1.6995 1.9289 1.5966 H 0 0 0 0 0 0 1.1955 1.6041 -2.2368 H 0 0 0 0 0 0 2.1422 3.0516 -1.9386 H 0 0 0 0 0 0 2.9227 1.6048 -2.5484 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 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 17 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 16 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 30 1 0 0 0 12 13 1 0 0 0 12 31 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 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 7 1 M END > ZINC02481049 > -38.8995 > 0.000114544 > 1 > ZINC02481049-876 $$$$ ZINC02482688 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4030 3.4153 -1.2942 C 0 0 0 0 0 0 2.1491 3.7296 -1.8817 O 0 0 0 0 0 0 1.0448 3.0115 -1.4793 C 0 0 0 0 0 0 -0.1842 3.3387 -2.0836 C 0 0 0 0 0 0 -1.3649 2.6574 -1.7325 C 0 0 0 0 0 0 -1.3411 1.6359 -0.7597 C 0 0 0 0 0 0 -0.1107 1.2995 -0.1592 C 0 0 0 0 0 0 1.0722 1.9791 -0.5099 C 0 0 0 0 0 0 -2.5560 0.9198 -0.3844 C 0 0 0 0 0 0 -2.8120 -0.4177 -0.2751 C 0 0 0 0 0 0 -4.1427 -0.5870 0.0957 N 0 0 0 0 0 0 -4.7011 0.5749 0.2258 N 0 0 0 0 0 0 -3.7628 1.5189 -0.0423 N 0 0 0 0 0 0 -4.1034 2.8901 0.0588 C 0 0 0 0 0 0 -3.2448 3.7924 0.7238 C 0 0 0 0 0 0 -3.5837 5.1555 0.8219 C 0 0 0 0 0 0 -4.7875 5.6241 0.2609 C 0 0 0 0 0 0 -5.6524 4.7281 -0.3969 C 0 0 0 0 0 0 -5.3122 3.3651 -0.4963 C 0 0 0 0 0 0 -5.1096 6.9196 0.3533 N 0 0 0 0 0 0 3.3900 3.5786 -0.2157 H 0 0 0 0 0 0 3.6929 2.3843 -1.5011 H 0 0 0 0 0 0 4.1705 4.0640 -1.7161 H 0 0 0 0 0 0 -0.2195 4.1215 -2.8270 H 0 0 0 0 0 0 -2.2934 2.9255 -2.2154 H 0 0 0 0 0 0 -0.0707 0.5177 0.5854 H 0 0 0 0 0 0 1.9881 1.6891 -0.0190 H 0 0 0 0 0 0 -2.1598 -1.2620 -0.4464 H 0 0 0 0 0 0 -2.3209 3.4408 1.1587 H 0 0 0 0 0 0 -2.9114 5.8312 1.3300 H 0 0 0 0 0 0 -6.5792 5.0743 -0.8303 H 0 0 0 0 0 0 -5.9798 2.6859 -1.0060 H 0 0 0 0 0 0 -5.9734 7.2822 -0.0238 H 0 0 0 0 0 0 -4.5154 7.5827 0.8300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02482688 > 9.82842 > 0.000102053 > 1 > ZINC02482688-877 $$$$ ZINC02484782 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.7844 6.4537 1.5028 C 0 0 0 0 0 0 -6.5692 5.9955 0.7243 C 0 0 0 0 0 0 -6.4615 6.1740 -0.6178 C 0 0 0 0 0 0 -5.2781 5.6878 -1.4619 C 0 0 0 0 0 0 -4.4866 4.6698 -0.6334 C 0 0 2 0 0 0 -5.1039 3.7759 -0.5186 H 0 0 0 0 0 0 -4.1867 5.2586 0.7273 C 0 0 1 0 0 0 -3.8204 6.2809 0.6121 H 0 0 0 0 0 0 -5.4746 5.3135 1.5574 C 0 0 0 0 0 0 -2.9728 4.4454 1.1494 C 0 0 0 0 0 0 -2.6108 4.3324 2.3209 O 0 0 0 0 0 0 -2.3708 3.9579 0.0514 N 0 0 0 0 0 0 -3.1175 4.1527 -1.0498 C 0 0 0 0 0 0 -2.7854 3.9875 -2.2242 O 0 0 0 0 0 0 -1.1744 3.2007 0.0713 C 0 0 0 0 0 0 0.0779 3.8478 0.1497 C 0 0 0 0 0 0 1.2620 3.0861 0.1665 C 0 0 0 0 0 0 1.1963 1.6804 0.1072 C 0 0 0 0 0 0 -0.0528 1.0331 0.0341 C 0 0 0 0 0 0 -1.2407 1.7910 0.0181 C 0 0 0 0 0 0 -2.4530 1.1641 -0.0395 O 0 0 0 0 0 0 -7.4968 7.1824 2.2611 H 0 0 0 0 0 0 -8.5266 6.9173 0.8521 H 0 0 0 0 0 0 -8.2544 5.6063 2.0027 H 0 0 0 0 0 0 -7.2502 6.6801 -1.1569 H 0 0 0 0 0 0 -4.6591 6.5350 -1.7598 H 0 0 0 0 0 0 -5.6476 5.2177 -2.3742 H 0 0 0 0 0 0 -5.8009 4.3157 1.8540 H 0 0 0 0 0 0 -5.2961 5.8801 2.4723 H 0 0 0 0 0 0 0.1350 4.9255 0.1958 H 0 0 0 0 0 0 2.2207 3.5809 0.2252 H 0 0 0 0 0 0 2.1057 1.0975 0.1205 H 0 0 0 0 0 0 -0.0859 -0.0453 -0.0060 H 0 0 0 0 0 0 -2.3791 0.2242 -0.0950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC02484782 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > 23.2787 > 6.27233e-05 > 1 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > ZINC02484782-878 $$$$ ZINC02484784 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5748 -0.0641 -0.0096 C 0 0 0 0 0 0 -0.0906 0.2204 0.0762 C 0 0 0 0 0 0 0.7506 -0.4980 0.8355 C 0 0 0 0 0 0 2.2416 -0.2272 0.8459 C 0 0 0 0 0 0 2.5754 1.2836 0.7341 C 0 0 1 0 0 0 3.6024 1.4028 0.3878 H 0 0 0 0 0 0 1.6088 2.1191 -0.1470 C 0 0 1 0 0 0 2.1660 2.6527 -0.9172 H 0 0 0 0 0 0 0.4453 1.3330 -0.8068 C 0 0 0 0 0 0 1.0887 3.1695 0.8366 C 0 0 0 0 0 0 0.3020 4.0544 0.4939 O 0 0 0 0 0 0 1.6398 3.0245 2.0445 N 0 0 0 0 0 0 2.4766 1.9850 2.0911 C 0 0 0 0 0 0 3.1463 1.6285 3.0625 O 0 0 0 0 0 0 1.2464 3.7697 3.1831 C 0 0 0 0 0 0 1.9535 4.9338 3.5541 C 0 0 0 0 0 0 1.5522 5.6669 4.6873 C 0 0 0 0 0 0 0.4473 5.2385 5.4487 C 0 0 0 0 0 0 -0.2585 4.0764 5.0796 C 0 0 0 0 0 0 0.1394 3.3392 3.9466 C 0 0 0 0 0 0 -0.5423 2.2110 3.5878 O 0 0 0 0 0 0 -1.8518 -0.3334 -1.0290 H 0 0 0 0 0 0 -1.8627 -0.8830 0.6504 H 0 0 0 0 0 0 -2.1444 0.8196 0.2804 H 0 0 0 0 0 0 0.3913 -1.3256 1.4312 H 0 0 0 0 0 0 2.6683 -0.6480 1.7584 H 0 0 0 0 0 0 2.6933 -0.7761 0.0194 H 0 0 0 0 0 0 0.7772 0.8896 -1.7459 H 0 0 0 0 0 0 -0.3675 2.0135 -1.0683 H 0 0 0 0 0 0 2.8015 5.2667 2.9738 H 0 0 0 0 0 0 2.0927 6.5581 4.9721 H 0 0 0 0 0 0 0.1409 5.8021 6.3178 H 0 0 0 0 0 0 -1.1026 3.7611 5.6743 H 0 0 0 0 0 0 -1.2717 2.0238 4.1571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC02484784 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > 18.1383 > 9.04242e-05 > 1 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > ZINC02484784-879 $$$$ ZINC02484879 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3360 1.7892 -2.3936 C 0 0 0 0 0 0 2.2940 1.4526 -0.8941 C 0 0 2 0 0 0 3.2917 1.6509 -0.4965 H 0 0 0 0 0 0 2.0418 -0.0296 -0.6902 C 0 0 0 0 0 0 0.8020 -0.5236 -0.5717 C 0 0 0 0 0 0 -0.4152 0.3730 -0.6600 C 0 0 0 0 0 0 -0.1796 1.7669 -0.0188 C 0 0 2 0 0 0 -0.8918 2.4791 -0.4359 H 0 0 0 0 0 0 1.2654 2.3312 -0.1206 C 0 0 1 0 0 0 1.2431 3.3331 -0.5502 H 0 0 0 0 0 0 1.6511 2.5101 1.3521 C 0 0 0 0 0 0 2.7426 2.9711 1.6933 O 0 0 0 0 0 0 0.6488 2.1714 2.1665 N 0 0 0 0 0 0 -0.4164 1.7317 1.4925 C 0 0 0 0 0 0 -1.4942 1.3825 1.9782 O 0 0 0 0 0 0 0.7630 2.1222 3.5776 C 0 0 0 0 0 0 0.3884 3.2338 4.3630 C 0 0 0 0 0 0 0.5063 3.1740 5.7649 C 0 0 0 0 0 0 0.9971 2.0065 6.3814 C 0 0 0 0 0 0 1.3710 0.8966 5.5985 C 0 0 0 0 0 0 1.2548 0.9515 4.1952 C 0 0 0 0 0 0 1.6164 -0.1239 3.4345 O 0 0 0 0 0 0 1.3716 1.6110 -2.8705 H 0 0 0 0 0 0 2.5995 2.8349 -2.5560 H 0 0 0 0 0 0 3.0790 1.1825 -2.9124 H 0 0 0 0 0 0 2.9007 -0.6859 -0.6607 H 0 0 0 0 0 0 0.6394 -1.5866 -0.4607 H 0 0 0 0 0 0 -1.2585 -0.1328 -0.1858 H 0 0 0 0 0 0 -0.6828 0.4818 -1.7112 H 0 0 0 0 0 0 0.0114 4.1314 3.8954 H 0 0 0 0 0 0 0.2199 4.0243 6.3668 H 0 0 0 0 0 0 1.0869 1.9624 7.4570 H 0 0 0 0 0 0 1.7451 0.0093 6.0866 H 0 0 0 0 0 0 1.9321 -0.8494 3.9496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 M END > ZINC02484879 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 25.526 > 6.48359e-05 > 1 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > ZINC02484879-880 $$$$ ZINC02488354 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0026 -0.3674 -2.5462 C 0 0 0 0 0 0 0.0424 -0.8010 -1.1580 N 0 0 0 0 0 0 0.0907 -2.1033 -0.6674 C 0 0 0 0 0 0 0.1104 -2.0271 0.6802 C 0 0 0 0 0 0 0.0808 -0.7024 1.1062 N 0 0 0 0 0 0 0.0400 -0.0349 -0.0441 C 0 0 0 0 0 0 -0.0018 1.3129 -0.1546 O 0 0 0 0 0 0 0.1577 -3.2294 1.4225 N 0 0 0 0 0 0 0.1784 -4.4464 0.7896 C 0 0 0 0 0 0 0.2139 -5.4838 1.4586 O 0 0 0 0 0 0 0.1684 -4.4799 -0.5914 N 0 0 0 0 0 0 0.1142 -3.3726 -1.3897 C 0 0 0 0 0 0 0.0971 -3.3930 -2.6232 O 0 0 0 0 0 0 0.0785 -5.7973 -1.2575 C 0 0 0 0 0 0 -1.3579 -6.2455 -1.4873 C 0 0 0 0 0 0 -2.0483 -6.9563 -0.4830 C 0 0 0 0 0 0 -3.3828 -7.3565 -0.6883 C 0 0 0 0 0 0 -4.0334 -7.0469 -1.8982 C 0 0 0 0 0 0 -3.3482 -6.3367 -2.9028 C 0 0 0 0 0 0 -2.0136 -5.9366 -2.6978 C 0 0 0 0 0 0 0.1753 -3.1610 2.8866 C 0 0 0 0 0 0 0.8942 -0.7179 -3.0662 H 0 0 0 0 0 0 -0.8798 -0.7811 -3.0347 H 0 0 0 0 0 0 -0.0378 0.7196 -2.6170 H 0 0 0 0 0 0 -0.0048 1.6485 0.7285 H 0 0 0 0 0 0 0.6028 -5.7896 -2.2152 H 0 0 0 0 0 0 0.6014 -6.5703 -0.6912 H 0 0 0 0 0 0 -1.5571 -7.1969 0.4497 H 0 0 0 0 0 0 -3.9068 -7.9012 0.0837 H 0 0 0 0 0 0 -5.0571 -7.3543 -2.0556 H 0 0 0 0 0 0 -3.8460 -6.0980 -3.8314 H 0 0 0 0 0 0 -1.4964 -5.3887 -3.4731 H 0 0 0 0 0 0 -0.6968 -3.6685 3.3011 H 0 0 0 0 0 0 1.0684 -3.6475 3.2809 H 0 0 0 0 0 0 0.1678 -2.1372 3.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02488354 > -24.4635 > 9.12384e-05 > 1 > ZINC02488354-881 $$$$ ZINC02495061 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4824 -1.7919 -1.5114 C 0 0 0 0 0 0 1.9437 -0.3498 -1.5355 C 0 0 0 0 0 0 0.8387 -0.2247 -0.4535 C 0 0 0 0 0 0 0.4641 1.2208 -0.1250 C 0 0 0 0 0 0 -0.7100 1.5666 -0.0049 O 0 0 0 0 0 0 1.6142 2.2229 0.0727 C 0 0 1 0 0 0 1.3442 3.0747 -0.5522 H 0 0 0 0 0 0 1.7566 2.7457 1.5180 C 0 0 2 0 0 0 0.8387 3.2935 1.7379 H 0 0 0 0 0 0 2.8955 3.7878 1.6025 C 0 0 0 0 0 0 4.1392 3.4503 0.7677 C 0 0 0 0 0 0 5.1895 4.0478 0.9746 O 0 0 0 0 0 0 4.0717 2.5033 -0.1811 N 0 0 0 0 0 0 2.9488 1.7273 -0.4929 C 0 0 0 0 0 0 3.0850 0.6146 -1.2398 C 0 0 0 0 0 0 1.8441 1.6348 2.5723 C 0 0 0 0 0 0 0.6969 1.3150 3.3326 C 0 0 0 0 0 0 0.7380 0.2891 4.2959 C 0 0 0 0 0 0 1.9291 -0.4285 4.5103 C 0 0 0 0 0 0 3.0776 -0.1190 3.7586 C 0 0 0 0 0 0 3.0358 0.9063 2.7942 C 0 0 0 0 0 0 1.3823 -0.0470 -2.9385 C 0 0 0 0 0 0 1.6891 -2.5148 -1.7066 H 0 0 0 0 0 0 3.2554 -1.9467 -2.2653 H 0 0 0 0 0 0 2.9169 -2.0397 -0.5417 H 0 0 0 0 0 0 1.1772 -0.6773 0.4793 H 0 0 0 0 0 0 -0.0585 -0.7668 -0.7529 H 0 0 0 0 0 0 3.1772 3.9739 2.6395 H 0 0 0 0 0 0 2.5304 4.7388 1.2142 H 0 0 0 0 0 0 4.9385 2.2891 -0.6501 H 0 0 0 0 0 0 4.0598 0.3279 -1.6105 H 0 0 0 0 0 0 -0.2294 1.8495 3.1737 H 0 0 0 0 0 0 -0.1466 0.0522 4.8693 H 0 0 0 0 0 0 1.9615 -1.2151 5.2504 H 0 0 0 0 0 0 3.9934 -0.6683 3.9225 H 0 0 0 0 0 0 3.9313 1.1183 2.2319 H 0 0 0 0 0 0 1.0029 0.9730 -3.0128 H 0 0 0 0 0 0 2.1458 -0.1649 -3.7087 H 0 0 0 0 0 0 0.5597 -0.7179 -3.1901 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 15 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 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 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 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 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 19 34 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 22 39 1 0 0 0 M END > ZINC02495061 > 6_S_4_14_8_7 > 8_S_16_6_10_9 > 17.5505 > 0.000141012 > 1 > 6_S_4_14_8_7 > 8_S_16_6_10_9 > 6_S_4_14_8_7 > 8_S_16_6_10_9 > ZINC02495061-882 $$$$ ZINC02498174 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2785 0.4302 -0.8969 C 0 0 0 0 0 0 2.3462 0.6572 0.0404 C 0 0 0 0 0 0 1.2990 1.7464 -0.0436 C 0 0 0 0 0 0 -0.0333 1.1678 -0.0324 N 0 0 0 0 0 0 -1.1712 1.8687 0.0070 C 0 0 0 0 0 0 -1.2053 3.0989 0.0522 O 0 0 0 0 0 0 -2.4123 1.0171 -0.0120 C 0 0 0 0 0 0 -3.7290 1.5677 -0.0141 C 0 0 0 0 0 0 -4.5193 0.4678 -0.0119 C 0 0 0 0 0 0 -3.7990 -0.6805 -0.0150 O 0 0 0 0 0 0 -2.4444 -0.3159 -0.0197 N 0 0 0 0 0 0 -5.9679 0.4862 -0.0028 C 0 0 0 0 0 0 -6.7435 -0.6706 0.2135 C 0 0 0 0 0 0 -8.1490 -0.5809 0.2387 C 0 0 0 0 0 0 -8.7791 0.6642 0.0459 C 0 0 0 0 0 0 -8.0070 1.8212 -0.1780 C 0 0 0 0 0 0 -6.5989 1.7396 -0.2041 C 0 0 0 0 0 0 -5.7610 2.9931 -0.5022 C 0 0 0 0 0 0 -4.2940 2.9650 0.0158 C 0 0 0 0 0 0 3.3326 1.0294 -1.7946 H 0 0 0 0 0 0 4.0041 -0.3618 -0.7797 H 0 0 0 0 0 0 2.3270 0.0373 0.9263 H 0 0 0 0 0 0 1.4332 2.3395 -0.9502 H 0 0 0 0 0 0 1.4182 2.4226 0.8051 H 0 0 0 0 0 0 -0.1442 0.1638 -0.0799 H 0 0 0 0 0 0 -6.2585 -1.6240 0.3672 H 0 0 0 0 0 0 -8.7430 -1.4674 0.4076 H 0 0 0 0 0 0 -9.8574 0.7308 0.0641 H 0 0 0 0 0 0 -8.5005 2.7690 -0.3380 H 0 0 0 0 0 0 -5.7371 3.0801 -1.5892 H 0 0 0 0 0 0 -6.2688 3.8877 -0.1397 H 0 0 0 0 0 0 -3.6906 3.6725 -0.5535 H 0 0 0 0 0 0 -4.2850 3.3282 1.0439 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02498174 > 21.5734 > 7.72338e-05 > 1 > ZINC02498174-883 $$$$ ZINC02507057 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0341 1.6711 -0.1502 C 0 0 0 0 0 0 -0.6128 2.0439 1.1818 C 0 0 0 0 0 0 0.0088 1.9572 2.4779 C 0 0 0 0 0 0 1.2486 1.5550 3.0502 C 0 0 0 0 0 0 1.4274 1.6672 4.4647 C 0 0 0 0 0 0 0.3831 2.1736 5.2767 C 0 0 0 0 0 0 -0.9728 2.4382 3.3818 C 0 0 0 0 0 0 -2.0710 2.7502 2.5957 N 0 0 0 0 0 0 -1.8322 2.5252 1.2767 N 0 0 0 0 0 0 -3.3220 3.2664 3.0043 C 0 0 0 0 0 0 -4.0246 2.6680 4.0747 C 0 0 0 0 0 0 -5.2626 3.1968 4.4897 C 0 0 0 0 0 0 -5.8035 4.3211 3.8371 C 0 0 0 0 0 0 -5.1121 4.9128 2.7627 C 0 0 0 0 0 0 -3.8753 4.3852 2.3438 C 0 0 0 0 0 0 2.6636 1.2816 5.1356 C 0 0 0 0 0 0 3.6398 0.9778 5.6711 N 0 0 0 0 0 0 2.2272 1.0816 2.2504 N 0 0 0 0 0 0 0.2335 0.6148 -0.1847 H 0 0 0 0 0 0 0.8623 2.2516 -0.3698 H 0 0 0 0 0 0 -0.7411 1.8507 -0.9619 H 0 0 0 0 0 0 0.4700 2.2857 6.3517 H 0 0 0 0 0 0 -3.6428 1.7863 4.5678 H 0 0 0 0 0 0 -5.8100 2.7350 5.3000 H 0 0 0 0 0 0 -6.7575 4.7233 4.1511 H 0 0 0 0 0 0 -5.5358 5.7687 2.2552 H 0 0 0 0 0 0 -3.3566 4.8444 1.5137 H 0 0 0 0 0 0 2.1225 0.9912 1.2484 H 0 0 0 0 0 0 3.1285 0.7831 2.6096 H 0 0 0 0 0 0 -0.7916 2.5471 4.7217 N 0 3 0 0 0 0 -1.5479 2.9247 5.2995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 22 1 0 0 0 6 30 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 3 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC02507057 > 62.686 > 6.59185e-05 > 1 > ZINC02507057-884 $$$$ ZINC02512491 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2099 -2.9924 -0.7129 C 0 0 0 0 0 0 1.0665 -1.9414 -1.2405 N 0 0 0 0 0 0 1.0794 -0.6474 -0.8717 C 0 0 0 0 0 0 1.9786 0.2340 -1.5041 C 0 0 0 0 0 0 2.0191 1.5946 -1.1408 C 0 0 0 0 0 0 1.1658 2.0940 -0.1289 C 0 0 0 0 0 0 0.2545 1.2102 0.4904 C 0 0 0 0 0 0 0.2141 -0.1504 0.1269 C 0 0 0 0 0 0 1.1749 3.5330 0.2702 C 0 0 0 0 0 0 0.1364 4.1027 0.6075 O 0 0 0 0 0 0 2.4774 4.2630 0.2480 C 0 0 0 0 0 0 3.6953 3.6266 0.5843 C 0 0 0 0 0 0 4.9074 4.3445 0.5660 C 0 0 0 0 0 0 4.9205 5.7136 0.2221 C 0 0 0 0 0 0 3.7072 6.3550 -0.0966 C 0 0 0 0 0 0 2.4950 5.6371 -0.0789 C 0 0 0 0 0 0 6.0619 6.4258 0.1944 N 0 0 0 0 0 0 7.4011 5.9462 0.4996 C 0 0 0 0 0 0 0.3713 -3.1222 0.3582 H 0 0 0 0 0 0 -0.8416 -2.7547 -0.8798 H 0 0 0 0 0 0 0.4249 -3.9414 -1.2053 H 0 0 0 0 0 0 1.7084 -2.2179 -1.9704 H 0 0 0 0 0 0 2.6431 -0.1231 -2.2772 H 0 0 0 0 0 0 2.7079 2.2529 -1.6510 H 0 0 0 0 0 0 -0.4200 1.5759 1.2521 H 0 0 0 0 0 0 -0.4905 -0.8011 0.6226 H 0 0 0 0 0 0 3.7096 2.5832 0.8654 H 0 0 0 0 0 0 5.8214 3.8310 0.8239 H 0 0 0 0 0 0 3.6920 7.4036 -0.3549 H 0 0 0 0 0 0 1.5722 6.1467 -0.3195 H 0 0 0 0 0 0 5.9860 7.4038 -0.0490 H 0 0 0 0 0 0 7.4550 5.5748 1.5240 H 0 0 0 0 0 0 7.6877 5.1409 -0.1781 H 0 0 0 0 0 0 8.1272 6.7529 0.3933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02512491 > 25.9907 > 0.000112823 > 1 > ZINC02512491-885 $$$$ ZINC02512642 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3342 -1.7603 -3.2360 C 0 0 0 0 0 0 2.2130 -2.2632 -1.9281 C 0 0 0 0 0 0 2.3173 -1.3946 -0.8251 C 0 0 0 0 0 0 2.5494 -0.0103 -1.0141 C 0 0 0 0 0 0 2.6621 0.4827 -2.3370 C 0 0 0 0 0 0 2.5576 -0.3866 -3.4395 C 0 0 0 0 0 0 2.6236 0.9490 0.1939 C 0 0 0 0 0 0 3.2693 0.2814 1.4325 C 0 0 0 0 0 0 3.9327 1.3855 2.2678 C 0 0 0 0 0 0 4.1496 2.5664 1.3167 C 0 0 0 0 0 0 3.6070 2.1200 -0.0482 C 0 0 0 0 0 0 1.2001 1.4868 0.5371 C 0 0 0 0 0 0 1.0401 2.2720 1.4755 O 0 0 0 0 0 0 0.1748 1.0635 -0.2223 N 0 0 0 0 0 0 -1.1880 1.4053 -0.1086 C 0 0 0 0 0 0 -1.6773 2.2351 0.8100 N 0 0 0 0 0 0 -1.1472 2.7168 1.5290 H 0 0 0 0 0 0 -3.0138 2.3354 0.6299 N 0 0 0 0 0 0 -3.2197 1.5310 -0.4159 C 0 0 0 0 0 0 -2.1065 0.9154 -0.9263 N 0 0 0 0 0 0 2.2534 -2.4272 -4.0826 H 0 0 0 0 0 0 2.0370 -3.3178 -1.7706 H 0 0 0 0 0 0 2.2088 -1.8069 0.1677 H 0 0 0 0 0 0 2.8224 1.5348 -2.5237 H 0 0 0 0 0 0 2.6466 0.0017 -4.4441 H 0 0 0 0 0 0 2.5602 -0.3030 2.0209 H 0 0 0 0 0 0 4.0538 -0.4041 1.1083 H 0 0 0 0 0 0 4.8667 1.0426 2.7146 H 0 0 0 0 0 0 3.2749 1.6871 3.0846 H 0 0 0 0 0 0 5.1996 2.8550 1.2549 H 0 0 0 0 0 0 3.5959 3.4351 1.6768 H 0 0 0 0 0 0 4.4526 1.7677 -0.6409 H 0 0 0 0 0 0 3.1573 2.9484 -0.5978 H 0 0 0 0 0 0 0.4117 0.4214 -0.9655 H 0 0 0 0 0 0 -4.2080 1.3816 -0.8267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC02512642 > 18.3776 > 0.000122883 > 1 > ZINC02512642-886 $$$$ ZINC02518433 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.4507 0.0473 -2.5020 C 0 0 0 0 0 0 0.1859 -0.6828 -1.1977 C 0 0 0 0 0 0 -0.0926 -2.0640 -1.2151 C 0 0 0 0 0 0 -0.3274 -2.7527 -0.0116 C 0 0 0 0 0 0 -0.2942 -2.0584 1.2108 C 0 0 0 0 0 0 -0.0296 -0.6728 1.2467 C 0 0 0 0 0 0 0.2230 0.0172 0.0296 C 0 0 0 0 0 0 0.5254 1.3516 -0.0002 O 0 0 0 0 0 0 -0.0232 -0.0206 2.5563 C 0 0 0 0 0 0 0.5536 -0.5476 3.6462 N 0 0 0 0 0 0 0.3686 0.2913 4.7388 C 0 0 0 0 0 0 0.8404 0.0800 6.0513 C 0 0 0 0 0 0 0.5874 1.0096 7.0795 C 0 0 0 0 0 0 -0.1506 2.1774 6.8071 C 0 0 0 0 0 0 -0.6355 2.4159 5.5071 C 0 0 0 0 0 0 -0.3754 1.4809 4.4878 C 0 0 0 0 0 0 -0.8588 1.5260 2.7965 S 0 0 0 0 0 0 -0.5841 -4.0672 -0.0305 N 0 0 0 0 0 0 1.4523 0.4779 -2.4935 H 0 0 0 0 0 0 0.3718 -0.6177 -3.3618 H 0 0 0 0 0 0 -0.2670 0.8579 -2.6305 H 0 0 0 0 0 0 -0.1203 -2.5920 -2.1568 H 0 0 0 0 0 0 -0.4764 -2.5810 2.1385 H 0 0 0 0 0 0 0.5323 1.7596 0.8522 H 0 0 0 0 0 0 1.4057 -0.8157 6.2571 H 0 0 0 0 0 0 0.9598 0.8253 8.0777 H 0 0 0 0 0 0 -0.3448 2.8895 7.5985 H 0 0 0 0 0 0 -1.2048 3.3074 5.2880 H 0 0 0 0 0 0 -0.5969 -4.5998 0.8275 H 0 0 0 0 0 0 -0.4623 -4.6028 -0.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02518433 > 1.17054 > 6.66126e-05 > 1 > ZINC02518433-887 $$$$ ZINC02519695 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0261 -5.1353 -0.6001 C 0 0 0 0 0 0 1.0671 -4.1668 -0.6471 N 0 0 0 0 0 0 2.3825 -4.7577 -0.8832 C 0 0 0 0 0 0 0.8770 -2.8310 -0.4874 C 0 0 0 0 0 0 -0.4182 -2.2653 -0.5729 C 0 0 0 0 0 0 -0.6172 -0.8810 -0.4059 C 0 0 0 0 0 0 0.4779 -0.0344 -0.1465 C 0 0 0 0 0 0 1.7731 -0.5824 -0.0623 C 0 0 0 0 0 0 1.9686 -1.9667 -0.2305 C 0 0 0 0 0 0 0.2517 1.4092 0.0330 C 0 0 0 0 0 0 0.8315 2.3021 0.8486 C 0 0 0 0 0 0 0.3529 3.5529 0.5685 O 0 0 0 0 0 0 -0.5012 3.4697 -0.4763 C 0 0 0 0 0 0 -1.0946 4.4008 -1.0097 O 0 0 0 0 0 0 -0.5504 2.1364 -0.8058 N 0 0 0 0 0 0 -1.0872 1.7834 -1.5814 H 0 0 0 0 0 0 1.7531 2.1002 1.9805 C 0 0 0 0 0 0 1.6941 0.9404 2.7845 C 0 0 0 0 0 0 2.5959 0.7753 3.8538 C 0 0 0 0 0 0 3.5561 1.7688 4.1266 C 0 0 0 0 0 0 3.6128 2.9297 3.3313 C 0 0 0 0 0 0 2.7122 3.0958 2.2610 C 0 0 0 0 0 0 -0.5900 -5.1196 -1.5336 H 0 0 0 0 0 0 0.3342 -6.1526 -0.4421 H 0 0 0 0 0 0 -0.7094 -4.9098 0.2198 H 0 0 0 0 0 0 2.9529 -4.8026 0.0454 H 0 0 0 0 0 0 2.3114 -5.7699 -1.2835 H 0 0 0 0 0 0 2.9479 -4.1692 -1.6072 H 0 0 0 0 0 0 -1.2803 -2.8812 -0.7767 H 0 0 0 0 0 0 -1.6157 -0.4747 -0.4715 H 0 0 0 0 0 0 2.6243 0.0540 0.1315 H 0 0 0 0 0 0 2.9737 -2.3504 -0.1480 H 0 0 0 0 0 0 0.9563 0.1748 2.5925 H 0 0 0 0 0 0 2.5484 -0.1133 4.4668 H 0 0 0 0 0 0 4.2465 1.6422 4.9482 H 0 0 0 0 0 0 4.3468 3.6941 3.5425 H 0 0 0 0 0 0 2.7610 3.9891 1.6545 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 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 22 2 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 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02519695 > 5.60993 > 8.68902e-05 > 1 > ZINC02519695-888 $$$$ ZINC02519710 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0781 -0.0285 0.2193 C 0 0 0 0 0 0 -0.1466 1.4793 0.1118 C 0 0 0 0 0 0 -1.2403 2.1710 -0.2286 C 0 0 0 0 0 0 -1.1781 3.6096 -0.2997 C 0 0 0 0 0 0 -0.0192 4.2792 -0.0482 C 0 0 0 0 0 0 1.1845 3.4722 0.3688 C 0 0 0 0 0 0 2.2652 3.9768 0.6741 O 0 0 0 0 0 0 1.0404 2.1032 0.4054 O 0 0 0 0 0 0 0.0355 5.7713 -0.0967 C 0 0 0 0 0 0 1.2045 6.5111 -0.4391 C 0 0 0 0 0 0 0.7942 7.8133 -0.4092 C 0 0 0 0 0 0 -0.5519 7.8300 -0.0925 N 0 0 0 0 0 0 -1.0166 6.5682 0.0721 N 0 0 0 0 0 0 -1.4162 8.9497 0.0458 C 0 0 0 0 0 0 -0.8855 10.2506 0.2095 C 0 0 0 0 0 0 -1.7427 11.3610 0.3430 C 0 0 0 0 0 0 -3.1386 11.1828 0.3154 C 0 0 0 0 0 0 -3.6774 9.8924 0.1567 C 0 0 0 0 0 0 -2.8211 8.7818 0.0238 C 0 0 0 0 0 0 -2.3106 4.2537 -0.6244 O 0 0 0 0 0 0 0.9273 -0.3535 0.4892 H 0 0 0 0 0 0 -0.7694 -0.3865 0.9825 H 0 0 0 0 0 0 -0.3428 -0.4903 -0.7321 H 0 0 0 0 0 0 -2.1637 1.6556 -0.4533 H 0 0 0 0 0 0 2.1961 6.1466 -0.6648 H 0 0 0 0 0 0 1.3515 8.7178 -0.6002 H 0 0 0 0 0 0 0.1804 10.4138 0.2461 H 0 0 0 0 0 0 -1.3286 12.3508 0.4705 H 0 0 0 0 0 0 -3.7959 12.0344 0.4190 H 0 0 0 0 0 0 -4.7484 9.7516 0.1377 H 0 0 0 0 0 0 -3.2514 7.7985 -0.0977 H 0 0 0 0 0 0 -2.1413 5.1855 -0.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02519710 > 35.7388 > 0.000120276 > 1 > ZINC02519710-889 $$$$ ZINC02524542 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7020 -4.7863 3.0266 C 0 0 0 0 0 0 1.7015 -4.0486 2.3400 O 0 0 0 0 0 0 1.9622 -2.7345 2.0230 C 0 0 0 0 0 0 3.1627 -2.0571 2.3518 C 0 0 0 0 0 0 3.3478 -0.7111 1.9817 C 0 0 0 0 0 0 2.3320 -0.0244 1.2888 C 0 0 0 0 0 0 1.1268 -0.6845 0.9655 C 0 0 0 0 0 0 0.9560 -2.0382 1.3250 C 0 0 0 0 0 0 0.0705 0.0381 0.2090 C 0 0 0 0 0 0 -0.8717 -0.5441 -0.3362 O 0 0 0 0 0 0 0.1466 1.5859 0.1967 C 0 0 2 0 0 0 1.6039 2.1016 0.3497 C 0 0 0 0 0 0 1.9070 3.2397 -0.0053 O 0 0 0 0 0 0 2.5399 1.3162 0.9011 N 0 0 0 0 0 0 -0.7323 2.1858 1.3096 C 0 0 0 0 0 0 -0.4804 1.9030 2.6767 C 0 0 0 0 0 0 -1.2917 2.4524 3.6881 C 0 0 0 0 0 0 -2.3671 3.2936 3.3500 C 0 0 0 0 0 0 -2.6295 3.5848 1.9990 C 0 0 0 0 0 0 -1.8187 3.0352 0.9870 C 0 0 0 0 0 0 -0.3016 2.0116 -0.9917 F 0 0 0 0 0 0 3.6212 -4.8510 2.4428 H 0 0 0 0 0 0 2.9216 -4.3489 4.0015 H 0 0 0 0 0 0 2.3469 -5.8030 3.1947 H 0 0 0 0 0 0 3.9614 -2.5515 2.8831 H 0 0 0 0 0 0 4.2755 -0.2173 2.2335 H 0 0 0 0 0 0 0.0413 -2.5537 1.0656 H 0 0 0 0 0 0 3.4551 1.7236 1.0200 H 0 0 0 0 0 0 0.3391 1.2615 2.9658 H 0 0 0 0 0 0 -1.0891 2.2285 4.7257 H 0 0 0 0 0 0 -2.9903 3.7160 4.1253 H 0 0 0 0 0 0 -3.4544 4.2313 1.7358 H 0 0 0 0 0 0 -2.0415 3.2754 -0.0429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02524542 > 11_S_21_12_9_15 > 48.4978 > 0.000137529 > 1 > 11_S_21_12_9_15 > 11_S_21_12_9_15 > ZINC02524542-890 $$$$ ZINC02541392 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 9.9275 -6.6618 -0.1606 C 0 0 0 0 0 0 9.0787 -5.3908 -0.2214 C 0 0 0 0 0 0 7.7218 -5.7492 -0.0054 O 0 0 0 0 0 0 6.7713 -4.7521 -0.0214 C 0 0 0 0 0 0 5.4353 -5.1409 0.1901 C 0 0 0 0 0 0 4.3970 -4.1899 0.1902 C 0 0 0 0 0 0 4.6704 -2.8207 -0.0245 C 0 0 0 0 0 0 6.0118 -2.4317 -0.2315 C 0 0 0 0 0 0 7.0526 -3.3810 -0.2331 C 0 0 0 0 0 0 3.6062 -1.8166 -0.0187 C 0 0 0 0 0 0 3.7058 -0.4660 0.2454 C 0 0 0 0 0 0 2.4465 0.1893 0.1426 C 0 0 0 0 0 0 1.4234 -0.6445 -0.1926 C 0 0 0 0 0 0 1.9488 -2.2856 -0.4031 S 0 0 0 0 0 0 0.0418 -0.1808 -0.3517 C 0 0 0 0 0 0 -0.8964 -0.9139 -0.6527 O 0 0 0 0 0 0 -0.0932 1.1412 -0.1316 N 0 0 0 0 0 0 -1.0200 1.5230 -0.2250 H 0 0 0 0 0 0 0.9851 1.9836 0.2148 C 0 0 0 0 0 0 2.2145 1.5624 0.3546 N 0 0 0 0 0 0 10.9816 -6.4364 -0.3215 H 0 0 0 0 0 0 9.8319 -7.1477 0.8106 H 0 0 0 0 0 0 9.6157 -7.3750 -0.9239 H 0 0 0 0 0 0 9.1970 -4.9172 -1.1973 H 0 0 0 0 0 0 9.4139 -4.6890 0.5439 H 0 0 0 0 0 0 5.2054 -6.1830 0.3563 H 0 0 0 0 0 0 3.3868 -4.5276 0.3652 H 0 0 0 0 0 0 6.2533 -1.3935 -0.4015 H 0 0 0 0 0 0 8.0587 -3.0294 -0.4003 H 0 0 0 0 0 0 4.6121 0.0598 0.5068 H 0 0 0 0 0 0 0.6993 3.0269 0.3569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M END > ZINC02541392 > -3.76161 > 9.56872e-05 > 1 > ZINC02541392-891 $$$$ ZINC02541392 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 9.9387 -6.6811 -0.1423 C 0 0 0 0 0 0 9.0910 -5.4108 -0.2290 C 0 0 0 0 0 0 7.7378 -5.7590 0.0244 O 0 0 0 0 0 0 6.7878 -4.7621 -0.0097 C 0 0 0 0 0 0 5.4549 -5.1431 0.2335 C 0 0 0 0 0 0 4.4170 -4.1919 0.2180 C 0 0 0 0 0 0 4.6881 -2.8308 -0.0440 C 0 0 0 0 0 0 6.0262 -2.4488 -0.2825 C 0 0 0 0 0 0 7.0665 -3.3986 -0.2690 C 0 0 0 0 0 0 3.6236 -1.8278 -0.0534 C 0 0 0 0 0 0 3.7179 -0.4760 0.2038 C 0 0 0 0 0 0 2.4546 0.1702 0.0856 C 0 0 0 0 0 0 1.4404 -0.6609 -0.2531 C 0 0 0 0 0 0 1.9710 -2.3028 -0.4501 S 0 0 0 0 0 0 0.0451 -0.1900 -0.4282 C 0 0 0 0 0 0 -0.8373 -0.9891 -0.7367 O 0 0 0 0 0 0 -0.1725 1.1875 -0.2201 N 0 0 0 0 0 0 2.8988 2.1428 0.5285 H 0 0 0 0 0 0 0.8322 1.9589 0.1068 C 0 0 0 0 0 0 2.1471 1.5214 0.2726 N 0 0 0 0 0 0 10.9900 -6.4636 -0.3305 H 0 0 0 0 0 0 9.8609 -7.1347 0.8459 H 0 0 0 0 0 0 9.6115 -7.4183 -0.8757 H 0 0 0 0 0 0 9.1916 -4.9698 -1.2220 H 0 0 0 0 0 0 9.4418 -4.6850 0.5064 H 0 0 0 0 0 0 5.2274 -6.1794 0.4358 H 0 0 0 0 0 0 3.4090 -4.5231 0.4180 H 0 0 0 0 0 0 6.2664 -1.4173 -0.4901 H 0 0 0 0 0 0 8.0706 -3.0544 -0.4623 H 0 0 0 0 0 0 4.6243 0.0466 0.4698 H 0 0 0 0 0 0 0.6898 3.0281 0.2739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC02541392 > -0.193438 > 0.000136168 > 1 > ZINC02541392-892 $$$$ ZINC02541392 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 9.9262 -6.6371 -0.1691 C 0 0 0 0 0 0 9.0640 -5.3770 -0.2610 C 0 0 0 0 0 0 7.7220 -5.7311 0.0398 O 0 0 0 0 0 0 6.7635 -4.7420 0.0158 C 0 0 0 0 0 0 5.4436 -5.1258 0.3182 C 0 0 0 0 0 0 4.3980 -4.1826 0.3175 C 0 0 0 0 0 0 4.6486 -2.8269 0.0098 C 0 0 0 0 0 0 5.9740 -2.4417 -0.2873 C 0 0 0 0 0 0 7.0216 -3.3836 -0.2882 C 0 0 0 0 0 0 3.5785 -1.8298 0.0139 C 0 0 0 0 0 0 3.6943 -0.4888 0.2959 C 0 0 0 0 0 0 2.4319 0.2050 0.1931 C 0 0 0 0 0 0 1.3788 -0.6746 -0.1811 C 0 0 0 0 0 0 1.9544 -2.3198 -0.3952 S 0 0 0 0 0 0 0.1013 -0.1370 -0.3193 C 0 0 0 0 0 0 -0.9517 -0.9209 -0.6759 O 0 0 0 0 0 0 -0.0995 1.1627 -0.1011 N 0 0 0 0 0 0 -0.6799 -1.8138 -0.8082 H 0 0 0 0 0 0 0.9536 1.8917 0.2440 C 0 0 0 0 0 0 2.2172 1.5017 0.4075 N 0 0 0 0 0 0 10.9694 -6.4144 -0.3928 H 0 0 0 0 0 0 9.8813 -7.0676 0.8315 H 0 0 0 0 0 0 9.5852 -7.3946 -0.8751 H 0 0 0 0 0 0 9.1315 -4.9589 -1.2666 H 0 0 0 0 0 0 9.4288 -4.6307 0.4465 H 0 0 0 0 0 0 5.2333 -6.1582 0.5563 H 0 0 0 0 0 0 3.4010 -4.5146 0.5654 H 0 0 0 0 0 0 6.1961 -1.4131 -0.5290 H 0 0 0 0 0 0 8.0150 -3.0369 -0.5269 H 0 0 0 0 0 0 4.6046 0.0158 0.5748 H 0 0 0 0 0 0 0.7608 2.9408 0.4143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC02541392 > -106.445 > 0.000122121 > 1 > ZINC02541392-893 $$$$ ZINC02541409 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9940 -8.6401 0.6707 C 0 0 0 0 0 0 3.5765 -7.1888 0.9142 C 0 0 0 0 0 0 4.2847 -6.3615 0.0029 O 0 0 0 0 0 0 4.0588 -5.0029 0.0424 C 0 0 0 0 0 0 4.7740 -4.2114 -0.8772 C 0 0 0 0 0 0 4.6075 -2.8135 -0.9094 C 0 0 0 0 0 0 3.7140 -2.1797 -0.0217 C 0 0 0 0 0 0 3.0001 -2.9671 0.9059 C 0 0 0 0 0 0 3.1662 -4.3657 0.9393 C 0 0 0 0 0 0 3.5649 -0.7209 -0.0569 C 0 0 0 0 0 0 4.5943 0.1917 -0.1428 C 0 0 0 0 0 0 4.0422 1.8570 -0.1645 S 0 0 0 0 0 0 2.3987 1.3113 -0.0691 C 0 0 0 0 0 0 2.2983 -0.0484 -0.0197 C 0 0 0 0 0 0 1.0261 -0.6587 0.0418 N 0 0 0 0 0 0 -0.0179 0.1257 0.0515 C 0 0 0 0 0 0 0.0656 1.5324 0.0084 N 0 0 0 0 0 0 -0.7742 2.0872 0.0201 H 0 0 0 0 0 0 1.2323 2.2006 -0.0530 C 0 0 0 0 0 0 1.3051 3.4260 -0.0918 O 0 0 0 0 0 0 5.0658 -8.7678 0.8239 H 0 0 0 0 0 0 3.4744 -9.3158 1.3498 H 0 0 0 0 0 0 3.7629 -8.9456 -0.3499 H 0 0 0 0 0 0 3.8084 -6.9082 1.9428 H 0 0 0 0 0 0 2.5005 -7.0867 0.7645 H 0 0 0 0 0 0 5.4574 -4.6854 -1.5663 H 0 0 0 0 0 0 5.1632 -2.2283 -1.6271 H 0 0 0 0 0 0 2.3211 -2.4960 1.6011 H 0 0 0 0 0 0 2.5972 -4.9253 1.6650 H 0 0 0 0 0 0 5.6526 -0.0173 -0.1843 H 0 0 0 0 0 0 -1.0402 -0.2532 0.0947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02541409 > -2.65959 > 6.92569e-05 > 1 > ZINC02541409-894 $$$$ ZINC02541409 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9514 -8.6307 0.6613 C 0 0 0 0 0 0 3.5796 -7.1728 0.9371 C 0 0 0 0 0 0 4.2216 -6.3572 -0.0323 O 0 0 0 0 0 0 4.0319 -4.9943 0.0286 C 0 0 0 0 0 0 4.6995 -4.2155 -0.9369 C 0 0 0 0 0 0 4.5664 -2.8139 -0.9527 C 0 0 0 0 0 0 3.7517 -2.1674 -0.0019 C 0 0 0 0 0 0 3.0857 -2.9392 0.9732 C 0 0 0 0 0 0 3.2213 -4.3413 0.9901 C 0 0 0 0 0 0 3.6180 -0.7110 -0.0231 C 0 0 0 0 0 0 4.6400 0.2124 -0.0456 C 0 0 0 0 0 0 4.0611 1.8715 -0.0508 S 0 0 0 0 0 0 2.4216 1.2998 -0.0399 C 0 0 0 0 0 0 2.3484 -0.0532 -0.0338 C 0 0 0 0 0 0 1.0728 -0.6258 -0.0523 N 0 0 0 0 0 0 -0.0564 0.1922 -0.0659 C 0 0 0 0 0 0 -0.0247 1.4998 -0.0601 N 0 0 0 0 0 0 1.0316 -1.6331 -0.1030 H 0 0 0 0 0 0 1.2176 2.1667 -0.0484 C 0 0 0 0 0 0 1.3436 3.3900 -0.0456 O 0 0 0 0 0 0 5.0301 -8.7761 0.7236 H 0 0 0 0 0 0 3.4803 -9.2979 1.3830 H 0 0 0 0 0 0 3.6300 -8.9330 -0.3356 H 0 0 0 0 0 0 3.9022 -6.8960 1.9421 H 0 0 0 0 0 0 2.4966 -7.0535 0.8788 H 0 0 0 0 0 0 5.3219 -4.7029 -1.6733 H 0 0 0 0 0 0 5.0857 -2.2372 -1.7044 H 0 0 0 0 0 0 2.4779 -2.4555 1.7248 H 0 0 0 0 0 0 2.6977 -4.8932 1.7555 H 0 0 0 0 0 0 5.7024 0.0195 -0.0449 H 0 0 0 0 0 0 -1.0041 -0.3491 -0.0839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02541409 > 0.456034 > 0.000102601 > 1 > ZINC02541409-895 $$$$ ZINC02541409 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9997 -8.6496 0.6609 C 0 0 0 0 0 0 3.5652 -7.2014 0.8929 C 0 0 0 0 0 0 4.3165 -6.3651 0.0253 O 0 0 0 0 0 0 4.0753 -5.0089 0.0551 C 0 0 0 0 0 0 4.8172 -4.2100 -0.8357 C 0 0 0 0 0 0 4.6372 -2.8144 -0.8761 C 0 0 0 0 0 0 3.7033 -2.1868 -0.0242 C 0 0 0 0 0 0 2.9627 -2.9841 0.8754 C 0 0 0 0 0 0 3.1421 -4.3804 0.9152 C 0 0 0 0 0 0 3.5476 -0.7265 -0.0691 C 0 0 0 0 0 0 4.5698 0.1871 -0.1895 C 0 0 0 0 0 0 4.0702 1.8477 -0.2206 S 0 0 0 0 0 0 2.3909 1.3595 -0.0768 C 0 0 0 0 0 0 2.2474 -0.0584 -0.0046 C 0 0 0 0 0 0 1.0392 -0.6186 0.1042 N 0 0 0 0 0 0 0.0188 0.2329 0.1352 C 0 0 0 0 0 0 0.0438 1.5563 0.0795 N 0 0 0 0 0 0 2.2020 3.7829 -0.1705 H 0 0 0 0 0 0 1.2366 2.1379 -0.0286 C 0 0 0 0 0 0 1.3080 3.4949 -0.0915 O 0 0 0 0 0 0 5.0626 -8.7753 0.8681 H 0 0 0 0 0 0 3.4479 -9.3317 1.3075 H 0 0 0 0 0 0 3.8223 -8.9483 -0.3724 H 0 0 0 0 0 0 3.7429 -6.9276 1.9340 H 0 0 0 0 0 0 2.4980 -7.1015 0.6889 H 0 0 0 0 0 0 5.5311 -4.6776 -1.4975 H 0 0 0 0 0 0 5.2169 -2.2318 -1.5763 H 0 0 0 0 0 0 2.2463 -2.5312 1.5453 H 0 0 0 0 0 0 2.5491 -4.9455 1.6170 H 0 0 0 0 0 0 5.6251 -0.0380 -0.2537 H 0 0 0 0 0 0 -0.9611 -0.2132 0.2217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 M END > ZINC02541409 > -90.9318 > 0.00012139 > 1 > ZINC02541409-896 $$$$ ZINC02541428 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.0007 -4.9425 0.0715 C 0 0 0 0 0 0 0.1508 -4.1346 -0.1226 O 0 0 0 0 0 0 0.0002 -2.7665 -0.0719 C 0 0 0 0 0 0 1.1570 -1.9887 -0.2657 C 0 0 0 0 0 0 1.0968 -0.5824 -0.2301 C 0 0 0 0 0 0 -0.1269 0.0838 0.0035 C 0 0 0 0 0 0 -1.2872 -0.6983 0.1928 C 0 0 0 0 0 0 -1.2301 -2.1054 0.1586 C 0 0 0 0 0 0 -0.2119 1.5446 0.0352 C 0 0 0 0 0 0 -1.3094 2.3452 -0.1740 C 0 0 0 0 0 0 -1.0032 3.7298 -0.0488 C 0 0 0 0 0 0 -1.9070 4.8970 -0.2019 C 0 0 0 0 0 0 -3.1024 4.8029 -0.4696 O 0 0 0 0 0 0 -1.3000 6.0837 -0.0197 N 0 0 0 0 0 0 -1.8762 6.9025 -0.1146 H 0 0 0 0 0 0 0.0662 6.2218 0.2897 C 0 0 0 0 0 0 0.8977 5.2267 0.4349 N 0 0 0 0 0 0 0.3073 3.9915 0.2536 C 0 0 0 0 0 0 1.2106 2.5078 0.3955 S 0 0 0 0 0 0 -1.4386 -4.7820 1.0576 H 0 0 0 0 0 0 -1.7539 -4.7537 -0.6946 H 0 0 0 0 0 0 -0.7184 -5.9931 0.0038 H 0 0 0 0 0 0 2.1026 -2.4784 -0.4459 H 0 0 0 0 0 0 2.0049 -0.0220 -0.3925 H 0 0 0 0 0 0 -2.2374 -0.2200 0.3759 H 0 0 0 0 0 0 -2.1464 -2.6534 0.3132 H 0 0 0 0 0 0 -2.3061 2.0046 -0.4134 H 0 0 0 0 0 0 0.3793 7.2610 0.4010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC02541428 > -9.06246 > 0.000108225 > 1 > ZINC02541428-897 $$$$ ZINC02541428 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.0151 -4.9284 0.1096 C 0 0 0 0 0 0 0.1360 -4.1306 -0.1251 O 0 0 0 0 0 0 -0.0028 -2.7611 -0.0807 C 0 0 0 0 0 0 1.1529 -1.9940 -0.3187 C 0 0 0 0 0 0 1.1047 -0.5870 -0.2925 C 0 0 0 0 0 0 -0.1057 0.0900 -0.0239 C 0 0 0 0 0 0 -1.2653 -0.6810 0.2093 C 0 0 0 0 0 0 -1.2199 -2.0887 0.1846 C 0 0 0 0 0 0 -0.1782 1.5511 -0.0010 C 0 0 0 0 0 0 -1.2744 2.3578 -0.2156 C 0 0 0 0 0 0 -0.9663 3.7450 -0.0986 C 0 0 0 0 0 0 -1.8685 4.9377 -0.2585 C 0 0 0 0 0 0 -3.0559 4.7656 -0.5292 O 0 0 0 0 0 0 -1.3038 6.2160 -0.0877 N 0 0 0 0 0 0 1.8077 5.3715 0.5796 H 0 0 0 0 0 0 -0.0362 6.3255 0.1995 C 0 0 0 0 0 0 0.8303 5.2512 0.3558 N 0 0 0 0 0 0 0.3424 3.9694 0.2017 C 0 0 0 0 0 0 1.2570 2.5013 0.3555 S 0 0 0 0 0 0 -1.4212 -4.7584 1.1076 H 0 0 0 0 0 0 -1.7901 -4.7387 -0.6342 H 0 0 0 0 0 0 -0.7429 -5.9815 0.0400 H 0 0 0 0 0 0 2.0879 -2.4933 -0.5265 H 0 0 0 0 0 0 2.0111 -0.0356 -0.4905 H 0 0 0 0 0 0 -2.2055 -0.1940 0.4197 H 0 0 0 0 0 0 -2.1346 -2.6287 0.3736 H 0 0 0 0 0 0 -2.2708 2.0155 -0.4531 H 0 0 0 0 0 0 0.4292 7.3031 0.3378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC02541428 > -2.17565 > 0.00021092 > 1 > ZINC02541428-898 $$$$ ZINC02541928 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.4943 -6.4927 -2.4168 C 0 0 0 0 0 0 2.6749 -5.3439 -1.8666 C 0 0 0 0 0 0 2.8736 -4.0363 -2.3523 C 0 0 0 0 0 0 2.1141 -2.9676 -1.8377 C 0 0 0 0 0 0 1.1458 -3.1917 -0.8317 C 0 0 0 0 0 0 0.9560 -4.5060 -0.3462 C 0 0 0 0 0 0 1.7160 -5.5751 -0.8602 C 0 0 0 0 0 0 0.3773 -2.1137 -0.3162 N 0 0 0 0 0 0 -0.7931 -2.1593 0.4129 C 0 0 0 0 0 0 -1.1749 -0.8779 0.6976 C 0 0 0 0 0 0 -0.1621 -0.0798 0.0787 C 0 0 0 0 0 0 0.7538 -0.8307 -0.5169 N 0 0 0 0 0 0 -0.0097 1.3790 0.0313 C 0 0 0 0 0 0 1.2668 1.9762 0.0724 C 0 0 0 0 0 0 1.3716 3.3794 0.0399 C 0 0 0 0 0 0 0.1923 4.1380 -0.0363 C 0 0 0 0 0 0 -1.0345 3.5852 -0.0795 N 0 0 0 0 0 0 -1.1228 2.2390 -0.0539 C 0 0 0 0 0 0 -2.3759 -0.4376 1.4915 C 0 0 0 0 0 0 -2.9661 -1.5041 2.2078 O 0 0 0 0 0 0 4.4110 -6.6111 -1.8387 H 0 0 0 0 0 0 2.9354 -7.4278 -2.3711 H 0 0 0 0 0 0 3.7650 -6.3141 -3.4579 H 0 0 0 0 0 0 3.6085 -3.8438 -3.1205 H 0 0 0 0 0 0 2.2760 -1.9709 -2.2218 H 0 0 0 0 0 0 0.2358 -4.7092 0.4309 H 0 0 0 0 0 0 1.5607 -6.5726 -0.4750 H 0 0 0 0 0 0 -1.2717 -3.0882 0.6822 H 0 0 0 0 0 0 2.1565 1.3662 0.1339 H 0 0 0 0 0 0 2.3364 3.8630 0.0714 H 0 0 0 0 0 0 0.2349 5.2169 -0.0622 H 0 0 0 0 0 0 -2.1246 1.8415 -0.1066 H 0 0 0 0 0 0 -2.1060 0.3444 2.2025 H 0 0 0 0 0 0 -3.1388 -0.0135 0.8382 H 0 0 0 0 0 0 -3.6983 -1.1680 2.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02541928 > -15.0371 > 0.000112492 > 1 > ZINC02541928-899 $$$$ ZINC02548110 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.2233 0.1791 8.6688 C 0 0 0 0 0 0 0.6629 0.4395 7.2857 C 0 0 0 0 0 0 -0.6353 0.3307 6.9545 C 0 0 0 0 0 0 -1.0285 0.6029 5.5877 C 0 0 0 0 0 0 -0.1101 0.9510 4.6583 C 0 0 0 0 0 0 1.3078 1.1293 5.0372 C 0 0 0 0 0 0 2.1899 1.5579 4.2969 O 0 0 0 0 0 0 1.5995 0.8317 6.3205 N 0 0 0 0 0 0 2.5623 0.9323 6.5971 H 0 0 0 0 0 0 -0.5184 1.2019 3.3480 N 0 0 0 0 0 0 0.0309 0.6066 2.2286 C 0 0 0 0 0 0 0.8583 -0.3028 2.2027 O 0 0 0 0 0 0 -0.5256 1.1605 1.1523 O 0 0 0 0 0 0 -0.1198 0.7188 -0.1325 C 0 0 0 0 0 0 -0.8268 1.4771 -1.2390 C 0 0 0 0 0 0 -1.4628 0.7765 -2.2850 C 0 0 0 0 0 0 -2.1075 1.4827 -3.3199 C 0 0 0 0 0 0 -2.1143 2.8912 -3.3142 C 0 0 0 0 0 0 -1.4751 3.5940 -2.2744 C 0 0 0 0 0 0 -0.8306 2.8878 -1.2397 C 0 0 0 0 0 0 0.7558 0.8437 9.3961 H 0 0 0 0 0 0 1.0203 -0.8496 8.9689 H 0 0 0 0 0 0 2.3017 0.3363 8.7111 H 0 0 0 0 0 0 -1.3716 0.0336 7.6881 H 0 0 0 0 0 0 -2.0659 0.4930 5.3087 H 0 0 0 0 0 0 -1.2535 1.8676 3.1812 H 0 0 0 0 0 0 -0.3216 -0.3488 -0.2321 H 0 0 0 0 0 0 0.9566 0.8570 -0.2464 H 0 0 0 0 0 0 -1.4591 -0.3039 -2.2961 H 0 0 0 0 0 0 -2.5958 0.9437 -4.1190 H 0 0 0 0 0 0 -2.6083 3.4327 -4.1083 H 0 0 0 0 0 0 -1.4777 4.6744 -2.2704 H 0 0 0 0 0 0 -0.3389 3.4282 -0.4432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02548110 > -19.0605 > 0.000183963 > 1 > ZINC02548110-900 $$$$ ZINC02548110 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8092 -0.1793 8.6997 C 0 0 0 0 0 0 0.4714 0.1892 7.2721 C 0 0 0 0 0 0 -0.7976 -0.0799 6.7341 C 0 0 0 0 0 0 -1.0437 0.2854 5.4018 C 0 0 0 0 0 0 -0.0196 0.8905 4.6465 C 0 0 0 0 0 0 1.2243 1.1282 5.2887 C 0 0 0 0 0 0 2.2448 1.7511 4.6474 O 0 0 0 0 0 0 1.4527 0.7792 6.5672 N 0 0 0 0 0 0 2.1797 1.5604 3.7143 H 0 0 0 0 0 0 -0.3375 1.2720 3.3129 N 0 0 0 0 0 0 0.4833 1.2433 2.2054 C 0 0 0 0 0 0 1.6956 1.0398 2.1932 O 0 0 0 0 0 0 -0.2598 1.4973 1.1330 O 0 0 0 0 0 0 0.3623 1.5494 -0.1407 C 0 0 0 0 0 0 -0.6384 1.8292 -1.2445 C 0 0 0 0 0 0 -1.7833 1.0168 -1.3842 C 0 0 0 0 0 0 -2.7078 1.2676 -2.4173 C 0 0 0 0 0 0 -2.4881 2.3294 -3.3162 C 0 0 0 0 0 0 -1.3434 3.1392 -3.1827 C 0 0 0 0 0 0 -0.4188 2.8885 -2.1496 C 0 0 0 0 0 0 1.5130 0.5367 9.1254 H 0 0 0 0 0 0 -0.0844 -0.1876 9.3233 H 0 0 0 0 0 0 1.2656 -1.1684 8.7319 H 0 0 0 0 0 0 -1.5667 -0.5525 7.3268 H 0 0 0 0 0 0 -2.0133 0.0960 4.9652 H 0 0 0 0 0 0 -1.3088 1.4226 3.0907 H 0 0 0 0 0 0 0.8566 0.5993 -0.3494 H 0 0 0 0 0 0 1.1328 2.3219 -0.1399 H 0 0 0 0 0 0 -1.9535 0.2010 -0.6964 H 0 0 0 0 0 0 -3.5850 0.6452 -2.5206 H 0 0 0 0 0 0 -3.1969 2.5220 -4.1088 H 0 0 0 0 0 0 -1.1744 3.9528 -3.8734 H 0 0 0 0 0 0 0.4577 3.5131 -2.0540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02548110 > -73.7819 > 0.000104186 > 1 > ZINC02548110-901 $$$$ ZINC02550041 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.5925 0.8919 2.7557 C 0 0 0 0 0 0 -3.5173 0.6720 1.2822 C 0 0 0 0 0 0 -2.5624 0.8855 0.3309 C 0 0 0 0 0 0 -3.1458 0.4906 -0.9083 C 0 0 0 0 0 0 -4.3605 0.0024 -0.6911 N 0 0 0 0 0 0 -4.6077 0.1233 0.6850 O 0 0 0 0 0 0 -2.6202 0.5374 -2.2782 C 0 0 0 0 0 0 -1.9735 1.6953 -2.7638 C 0 0 0 0 0 0 -1.4457 1.7254 -4.0696 C 0 0 0 0 0 0 -1.5679 0.5978 -4.9039 C 0 0 0 0 0 0 -2.2212 -0.5571 -4.4325 C 0 0 0 0 0 0 -2.7457 -0.5853 -3.1251 C 0 0 0 0 0 0 -1.2072 1.4721 0.5711 C 0 0 0 0 0 0 -1.0220 2.2780 1.4795 O 0 0 0 0 0 0 -0.2208 1.0199 -0.2101 N 0 0 0 0 0 0 1.1569 1.4752 -0.1329 C 0 0 0 0 0 0 1.9146 1.0649 -1.3235 C 0 0 0 0 0 0 2.5149 0.7137 -2.3268 C 0 0 0 0 0 0 -3.5215 1.9545 2.9878 H 0 0 0 0 0 0 -4.5325 0.5177 3.1611 H 0 0 0 0 0 0 -2.7751 0.3810 3.2638 H 0 0 0 0 0 0 -1.8822 2.5666 -2.1309 H 0 0 0 0 0 0 -0.9515 2.6155 -4.4319 H 0 0 0 0 0 0 -1.1679 0.6212 -5.9076 H 0 0 0 0 0 0 -2.3238 -1.4209 -5.0737 H 0 0 0 0 0 0 -3.2495 -1.4717 -2.7653 H 0 0 0 0 0 0 -0.4374 0.3360 -0.9186 H 0 0 0 0 0 0 1.2005 2.5633 -0.0574 H 0 0 0 0 0 0 1.6390 1.0604 0.7533 H 0 0 0 0 0 0 3.0386 0.4100 -3.2056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 18 30 1 0 0 0 M END > ZINC02550041 > -10.4672 > 6.5483e-05 > 1 > ZINC02550041-902 $$$$ ZINC02568735 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.5308 5.3857 0.4162 C 0 0 0 0 0 0 -4.8984 4.7786 0.1484 C 0 0 0 0 0 0 -6.0288 5.6201 0.1144 C 0 0 0 0 0 0 -7.3055 5.0853 -0.1264 C 0 0 0 0 0 0 -7.4586 3.7045 -0.3491 C 0 0 0 0 0 0 -6.3383 2.8478 -0.3266 C 0 0 0 0 0 0 -5.0518 3.3843 -0.0501 C 0 0 0 0 0 0 -3.8893 2.5763 -0.0311 N 0 0 0 0 0 0 -3.5861 1.6018 0.8359 C 0 0 0 0 0 0 -4.3769 1.0966 1.6346 O 0 0 0 0 0 0 -2.1592 1.1296 0.7209 C 0 0 0 0 0 0 -1.7225 0.0063 1.4523 C 0 0 0 0 0 0 -0.3881 -0.4114 1.3341 C 0 0 0 0 0 0 0.4677 0.3100 0.4866 C 0 0 0 0 0 0 -0.0471 1.4180 -0.2046 C 0 0 0 0 0 0 -1.3263 1.8254 -0.0960 N 0 0 0 0 0 0 -6.5521 1.3718 -0.6220 C 0 0 0 0 0 0 -8.3873 5.9141 -0.1511 O 0 0 0 0 0 0 -2.8662 5.2207 -0.4321 H 0 0 0 0 0 0 -3.5978 6.4605 0.5859 H 0 0 0 0 0 0 -3.0814 4.9356 1.3020 H 0 0 0 0 0 0 -5.9247 6.6831 0.2759 H 0 0 0 0 0 0 -8.4374 3.2942 -0.5476 H 0 0 0 0 0 0 -3.0612 2.8934 -0.5194 H 0 0 0 0 0 0 -2.4110 -0.5225 2.0975 H 0 0 0 0 0 0 -0.0277 -1.2687 1.8839 H 0 0 0 0 0 0 1.5015 0.0216 0.3677 H 0 0 0 0 0 0 0.5856 1.9944 -0.8633 H 0 0 0 0 0 0 -6.6376 0.8091 0.3077 H 0 0 0 0 0 0 -7.4654 1.2138 -1.1954 H 0 0 0 0 0 0 -5.7273 0.9598 -1.2032 H 0 0 0 0 0 0 -9.2050 5.4621 -0.2881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02568735 > -31.2875 > 6.99816e-05 > 1 > ZINC02568735-903 $$$$ ZINC02569742 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.7715 -0.9943 2.9574 C 0 0 0 0 0 0 4.4105 -0.4855 1.6282 N 0 0 0 0 0 0 3.3612 -1.1413 0.9001 C 0 0 0 0 0 0 3.2596 -2.5507 0.9982 C 0 0 0 0 0 0 2.2617 -3.2572 0.3055 C 0 0 0 0 0 0 1.3450 -2.5632 -0.4998 C 0 0 0 0 0 0 1.4293 -1.1642 -0.6059 C 0 0 0 0 0 0 2.4208 -0.4331 0.0902 C 0 0 0 0 0 0 2.4255 1.0534 -0.0713 C 0 0 0 0 0 0 3.5075 1.7058 -0.2629 N 0 0 0 0 0 0 4.7946 1.0359 -0.3020 C 0 0 0 0 0 0 5.1739 0.4960 1.0868 C 0 0 0 0 0 0 6.1686 0.9570 1.6482 O 0 0 0 0 0 0 1.1500 1.8179 -0.0300 C 0 0 0 0 0 0 0.9361 2.8709 -0.9504 C 0 0 0 0 0 0 -0.2656 3.6058 -0.9281 C 0 0 0 0 0 0 -1.2605 3.2975 0.0188 C 0 0 0 0 0 0 -1.0496 2.2585 0.9457 C 0 0 0 0 0 0 0.1506 1.5212 0.9284 C 0 0 0 0 0 0 0.3270 0.5397 1.8460 F 0 0 0 0 0 0 0.3962 -3.2336 -1.1664 N 0 0 0 0 0 0 5.0370 -0.1823 3.6370 H 0 0 0 0 0 0 3.9429 -1.5282 3.4231 H 0 0 0 0 0 0 5.6259 -1.6683 2.8883 H 0 0 0 0 0 0 3.9606 -3.1136 1.5967 H 0 0 0 0 0 0 2.2145 -4.3328 0.3954 H 0 0 0 0 0 0 0.7222 -0.6387 -1.2314 H 0 0 0 0 0 0 4.8189 0.2322 -1.0405 H 0 0 0 0 0 0 5.5578 1.7489 -0.6157 H 0 0 0 0 0 0 1.6981 3.1166 -1.6769 H 0 0 0 0 0 0 -0.4206 4.4084 -1.6355 H 0 0 0 0 0 0 -2.1818 3.8618 0.0398 H 0 0 0 0 0 0 -1.8065 2.0254 1.6800 H 0 0 0 0 0 0 0.2501 -4.2207 -1.0101 H 0 0 0 0 0 0 -0.3478 -2.7499 -1.6484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02569742 > 45.3426 > 0.000111609 > 1 > ZINC02569742-904 $$$$ ZINC02571745 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2625 2.1436 0.1274 C 0 0 0 0 0 0 0.0045 1.4250 -0.0588 N 0 0 0 0 0 0 -1.1652 2.2866 -0.2116 C 0 0 0 0 0 0 -0.0749 0.0679 -0.0720 C 0 0 0 0 0 0 -1.2308 -0.5879 -0.5593 C 0 0 0 0 0 0 -1.3138 -1.9933 -0.5753 C 0 0 0 0 0 0 -0.2452 -2.7739 -0.0926 C 0 0 0 0 0 0 0.9158 -2.1339 0.3825 C 0 0 0 0 0 0 0.9975 -0.7285 0.3962 C 0 0 0 0 0 0 -0.3166 -4.1651 -0.1234 N 0 0 0 0 0 0 -0.8240 -4.8115 0.8557 C 0 0 0 0 0 0 -0.9443 -6.2700 0.9155 C 0 0 0 0 0 0 -0.5667 -7.2604 -0.0098 C 0 0 0 0 0 0 -0.8107 -8.6126 0.3244 C 0 0 0 0 0 0 -1.4190 -8.9525 1.5586 C 0 0 0 0 0 0 -1.7934 -7.9473 2.4791 C 0 0 0 0 0 0 -1.5392 -6.6121 2.1212 C 0 0 0 0 0 0 -1.8098 -5.4482 2.8446 N 0 0 0 0 0 0 -1.4262 -4.3463 2.1834 C 0 0 0 0 0 0 -1.5463 -3.1914 2.5873 O 0 0 0 0 0 0 2.0594 1.6885 -0.4625 H 0 0 0 0 0 0 1.1891 3.1854 -0.1865 H 0 0 0 0 0 0 1.5582 2.1276 1.1772 H 0 0 0 0 0 0 -2.0037 1.9077 0.3745 H 0 0 0 0 0 0 -0.9720 3.3040 0.1304 H 0 0 0 0 0 0 -1.4693 2.3345 -1.2578 H 0 0 0 0 0 0 -2.0693 -0.0266 -0.9397 H 0 0 0 0 0 0 -2.2037 -2.4691 -0.9585 H 0 0 0 0 0 0 1.7479 -2.7189 0.7441 H 0 0 0 0 0 0 1.8971 -0.2773 0.7835 H 0 0 0 0 0 0 -0.1036 -6.9871 -0.9476 H 0 0 0 0 0 0 -0.5303 -9.3932 -0.3687 H 0 0 0 0 0 0 -1.5982 -9.9911 1.7980 H 0 0 0 0 0 0 -2.2573 -8.2028 3.4210 H 0 0 0 0 0 0 -2.2415 -5.4374 3.7542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC02571745 > 37.2532 > 9.01876e-05 > 1 > ZINC02571745-905 $$$$ ZINC02575410 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0580 0.0276 0.1782 C 0 0 0 0 0 0 0.0942 1.4367 0.1539 O 0 0 0 0 0 0 1.3099 1.9703 0.3592 C 0 0 0 0 0 0 2.3199 1.2985 0.5721 O 0 0 0 0 0 0 1.3145 3.4560 0.3040 C 0 0 0 0 0 0 2.5184 4.1634 0.4981 C 0 0 0 0 0 0 2.5046 5.5689 0.4435 C 0 0 0 0 0 0 1.2844 6.2160 0.1966 C 0 0 0 0 0 0 0.1263 5.5576 0.0057 N 0 0 0 0 0 0 0.1460 4.2098 0.0603 C 0 0 0 0 0 0 1.2306 7.9828 0.1176 S 0 0 0 0 0 0 -0.4997 8.3334 -0.0344 C 0 0 0 0 0 0 -1.0661 8.4794 -1.3164 C 0 0 0 0 0 0 -2.4416 8.7492 -1.4546 C 0 0 0 0 0 0 -3.2508 8.8764 -0.3088 C 0 0 0 0 0 0 -2.6863 8.7368 0.9745 C 0 0 0 0 0 0 -1.3102 8.4684 1.1175 C 0 0 0 0 0 0 -0.7817 8.3488 2.3454 N 0 0 0 0 0 0 -1.0991 -0.2374 -0.0049 H 0 0 0 0 0 0 0.5545 -0.4426 -0.5922 H 0 0 0 0 0 0 0.2319 -0.3778 1.1485 H 0 0 0 0 0 0 3.4458 3.6415 0.6872 H 0 0 0 0 0 0 3.4096 6.1406 0.5866 H 0 0 0 0 0 0 -0.8113 3.7353 -0.0984 H 0 0 0 0 0 0 -0.4443 8.3752 -2.1925 H 0 0 0 0 0 0 -2.8740 8.8564 -2.4387 H 0 0 0 0 0 0 -4.3057 9.0843 -0.4125 H 0 0 0 0 0 0 -3.3167 8.8454 1.8445 H 0 0 0 0 0 0 0.1677 8.0053 2.3877 H 0 0 0 0 0 0 -1.3756 8.0703 3.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02575410 > -40.4409 > 4.80911e-05 > 1 > ZINC02575410-906 $$$$ ZINC02585548 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.5695 3.0705 0.0432 C 0 0 0 0 0 0 2.3465 3.7835 -0.0621 O 0 0 0 0 0 0 1.1639 3.0737 -0.0497 C 0 0 0 0 0 0 1.1137 1.6572 -0.1044 C 0 0 0 0 0 0 -0.1190 0.9792 -0.1052 C 0 0 0 0 0 0 -1.3202 1.7055 -0.0546 C 0 0 0 0 0 0 -1.2850 3.1098 -0.0006 C 0 0 0 0 0 0 -0.0515 3.8028 0.0064 C 0 0 0 0 0 0 -0.0437 5.3341 0.0683 C 0 0 1 0 0 0 0.9824 5.6989 0.0258 H 0 0 0 0 0 0 -0.7469 5.9488 -1.1522 C 0 0 0 0 0 0 -0.6284 7.3659 -1.1634 O 0 0 0 0 0 0 -0.9823 8.0146 -0.0034 C 0 0 0 0 0 0 -1.2863 9.3884 -0.0853 C 0 0 0 0 0 0 -1.6606 10.1078 1.0665 C 0 0 0 0 0 0 -1.7274 9.4536 2.3092 C 0 0 0 0 0 0 -1.4105 8.0852 2.4033 C 0 0 0 0 0 0 -1.0264 7.3587 1.2538 C 0 0 0 0 0 0 -0.6678 5.8827 1.3700 C 0 0 2 0 0 0 -1.6067 5.3656 1.5693 H 0 0 0 0 0 0 0.2091 5.6369 2.4559 O 0 0 0 0 0 0 -1.9632 11.4356 0.9898 O 0 0 0 0 0 0 4.3942 3.7808 0.1002 H 0 0 0 0 0 0 3.5992 2.4587 0.9459 H 0 0 0 0 0 0 3.7389 2.4395 -0.8300 H 0 0 0 0 0 0 2.0121 1.0621 -0.1514 H 0 0 0 0 0 0 -0.1411 -0.1000 -0.1475 H 0 0 0 0 0 0 -2.2677 1.1859 -0.0574 H 0 0 0 0 0 0 -2.2184 3.6514 0.0367 H 0 0 0 0 0 0 -0.3000 5.5665 -2.0703 H 0 0 0 0 0 0 -1.8034 5.6792 -1.1788 H 0 0 0 0 0 0 -1.2338 9.8773 -1.0465 H 0 0 0 0 0 0 -2.0162 10.0052 3.1924 H 0 0 0 0 0 0 -1.4615 7.6015 3.3665 H 0 0 0 0 0 0 -0.2070 5.9256 3.2513 H 0 0 0 0 0 0 -1.8606 11.7982 0.1235 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 28 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 9 19 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 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 22 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 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02585548 > 9_S_19_11_8_10 > 19_R_21_18_9_20 > 17.0106 > 8.96451e-05 > 1 > 9_S_19_11_8_10 > 19_R_21_18_9_20 > 9_S_19_11_8_10 > 19_R_21_18_9_20 > ZINC02585548-907 $$$$ ZINC02585792 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8741 4.0459 -0.9690 C 0 0 0 0 0 0 -0.7749 2.5250 -1.2101 C 0 0 0 0 0 0 0.0229 1.7993 -0.1101 C 0 0 0 0 0 0 -0.6521 1.9289 1.1901 N 0 0 0 0 0 0 -2.0794 1.7555 1.1662 C 0 0 0 0 0 0 -2.8404 1.4972 2.3366 C 0 0 0 0 0 0 -4.2320 1.2947 2.2635 C 0 0 0 0 0 0 -4.8825 1.3278 1.0180 C 0 0 0 0 0 0 -4.1386 1.5634 -0.1509 C 0 0 0 0 0 0 -2.7492 1.7796 -0.0866 C 0 0 0 0 0 0 -2.0877 1.9827 -1.2765 O 0 0 0 0 0 0 -4.9351 1.0624 3.3794 N 0 0 0 0 0 0 0.0324 2.3537 2.2870 C 0 0 0 0 0 0 -0.4824 3.0289 3.1806 O 0 0 0 0 0 0 1.4842 2.0556 2.3950 C 0 0 0 0 0 0 2.4690 2.7229 3.0729 C 0 0 0 0 0 0 3.6741 1.9921 2.8760 C 0 0 0 0 0 0 3.3382 0.9168 2.1047 C 0 0 0 0 0 0 2.0091 0.9349 1.8111 O 0 0 0 0 0 0 -0.1462 2.2574 -2.5851 C 0 0 0 0 0 0 0.1130 4.5077 -0.9417 H 0 0 0 0 0 0 -1.4434 4.5297 -1.7630 H 0 0 0 0 0 0 -1.3731 4.2845 -0.0295 H 0 0 0 0 0 0 0.1148 0.7371 -0.3409 H 0 0 0 0 0 0 1.0332 2.2098 -0.1124 H 0 0 0 0 0 0 -2.3619 1.4403 3.3027 H 0 0 0 0 0 0 -5.9476 1.1655 0.9447 H 0 0 0 0 0 0 -4.6364 1.5787 -1.1087 H 0 0 0 0 0 0 -4.5133 1.2387 4.2801 H 0 0 0 0 0 0 -5.9434 1.1067 3.3590 H 0 0 0 0 0 0 2.3249 3.6293 3.6438 H 0 0 0 0 0 0 4.6588 2.2188 3.2593 H 0 0 0 0 0 0 3.8908 0.0801 1.7006 H 0 0 0 0 0 0 -0.1097 1.1890 -2.8000 H 0 0 0 0 0 0 -0.7247 2.7285 -3.3804 H 0 0 0 0 0 0 0.8719 2.6435 -2.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02585792 > 26.2132 > 4.99791e-05 > 1 > ZINC02585792-908 $$$$ ZINC02585793 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.1243 2.2347 1.3416 C 0 0 0 0 0 0 5.6247 2.5641 1.3536 C 0 0 0 0 0 0 4.8859 1.7189 0.2984 C 0 0 0 0 0 0 3.4759 2.1265 0.2092 N 0 0 0 0 0 0 3.2446 3.5447 0.2064 C 0 0 0 0 0 0 2.0239 4.1199 -0.2331 C 0 0 0 0 0 0 1.8517 5.5173 -0.2561 C 0 0 0 0 0 0 2.9030 6.3614 0.1418 C 0 0 0 0 0 0 4.1235 5.8050 0.5620 C 0 0 0 0 0 0 4.3010 4.4091 0.6005 C 0 0 0 0 0 0 5.5312 3.9400 1.0039 O 0 0 0 0 0 0 0.6894 6.0428 -0.6639 N 0 0 0 0 0 0 2.4786 1.2053 0.3071 C 0 0 0 0 0 0 1.3840 1.4504 0.8158 O 0 0 0 0 0 0 2.7341 -0.1891 -0.1248 C 0 0 0 0 0 0 2.4117 -1.3780 0.4774 C 0 0 0 0 0 0 2.7837 -2.5176 -0.2968 C 0 0 0 0 0 0 3.3586 -2.1815 -1.4953 C 0 0 0 0 0 0 3.4379 -0.4521 -1.7058 S 0 0 0 0 0 0 5.0590 2.3700 2.7760 C 0 0 0 0 0 0 7.6691 2.8569 2.0523 H 0 0 0 0 0 0 7.3069 1.1924 1.6042 H 0 0 0 0 0 0 7.5582 2.4113 0.3569 H 0 0 0 0 0 0 5.0158 0.6678 0.5583 H 0 0 0 0 0 0 5.3415 1.8567 -0.6831 H 0 0 0 0 0 0 1.2110 3.4922 -0.5664 H 0 0 0 0 0 0 2.7892 7.4351 0.1213 H 0 0 0 0 0 0 4.9341 6.4534 0.8586 H 0 0 0 0 0 0 -0.1217 5.4454 -0.7393 H 0 0 0 0 0 0 0.4904 7.0164 -0.4874 H 0 0 0 0 0 0 1.9254 -1.4583 1.4392 H 0 0 0 0 0 0 2.6076 -3.5280 0.0448 H 0 0 0 0 0 0 3.7205 -2.8381 -2.2744 H 0 0 0 0 0 0 4.0090 2.6554 2.8458 H 0 0 0 0 0 0 5.1371 1.3304 3.0945 H 0 0 0 0 0 0 5.6027 2.9794 3.4982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02585793 > 24.2198 > 4.6462e-05 > 1 > ZINC02585793-909 $$$$ ZINC02593207 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2562 1.5655 0.1715 C 0 0 0 0 0 0 1.3418 2.9265 -0.1823 C 0 0 0 0 0 0 0.1673 3.6687 -0.4173 C 0 0 0 0 0 0 -1.0961 3.0554 -0.3001 C 0 0 0 0 0 0 -1.1744 1.6970 0.0534 C 0 0 0 0 0 0 -0.0042 0.9477 0.2895 C 0 0 0 0 0 0 -2.5027 1.1197 0.1501 C 0 0 0 0 0 0 -3.6141 1.8431 -0.1056 C 0 0 0 0 0 0 -3.5193 3.2964 -0.5014 C 0 0 0 0 0 0 -4.5202 4.0254 -0.8050 N 0 0 0 0 0 0 -4.3280 5.4176 -1.1642 C 0 0 0 0 0 0 -5.6460 6.1730 -0.9150 C 0 0 0 0 0 0 -5.5399 7.6479 -1.3365 C 0 0 0 0 0 0 -5.1148 7.7768 -2.8080 C 0 0 0 0 0 0 -3.8048 7.0182 -3.0745 C 0 0 0 0 0 0 -3.9162 5.5451 -2.6477 C 0 0 0 0 0 0 -2.2270 3.8062 -0.5330 O 0 0 0 0 0 0 -4.9149 1.1782 0.0217 C 0 0 0 0 0 0 -5.9028 1.6024 0.6097 O 0 0 0 0 0 0 -4.9663 -0.0314 -0.5386 N 0 0 0 0 0 0 2.1569 0.9965 0.3530 H 0 0 0 0 0 0 2.3077 3.4025 -0.2725 H 0 0 0 0 0 0 0.2329 4.7127 -0.6871 H 0 0 0 0 0 0 -0.0667 -0.0958 0.5618 H 0 0 0 0 0 0 -2.5655 0.0876 0.4624 H 0 0 0 0 0 0 -3.5608 5.8811 -0.5384 H 0 0 0 0 0 0 -6.4566 5.6940 -1.4665 H 0 0 0 0 0 0 -5.9163 6.1099 0.1399 H 0 0 0 0 0 0 -4.8170 8.1582 -0.6986 H 0 0 0 0 0 0 -6.4965 8.1472 -1.1797 H 0 0 0 0 0 0 -4.9987 8.8285 -3.0725 H 0 0 0 0 0 0 -5.9030 7.3824 -3.4512 H 0 0 0 0 0 0 -2.9883 7.4942 -2.5301 H 0 0 0 0 0 0 -3.5481 7.0796 -4.1324 H 0 0 0 0 0 0 -2.9631 5.0462 -2.8252 H 0 0 0 0 0 0 -4.6499 5.0394 -3.2774 H 0 0 0 0 0 0 -4.1859 -0.3883 -1.0627 H 0 0 0 0 0 0 -5.8424 -0.5254 -0.4804 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 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 18 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 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 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 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02593207 > 23.7827 > 4.96011e-05 > 1 > ZINC02593207-910 $$$$ ZINC02623167 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.0881 -3.1661 -0.2432 C 0 0 0 0 0 0 -0.9592 -2.2397 -0.1788 N 0 0 0 0 0 0 -1.1835 -0.9020 -0.1993 C 0 0 0 0 0 0 -2.3066 -0.4065 -0.2860 O 0 0 0 0 0 0 0.0460 -0.0406 -0.0910 C 0 0 0 0 0 0 -0.0914 1.3654 -0.0398 C 0 0 0 0 0 0 1.0391 2.1887 0.0949 C 0 0 0 0 0 0 2.3132 1.6064 0.1889 C 0 0 0 0 0 0 2.4586 0.2070 0.1365 C 0 0 0 0 0 0 1.3330 -0.6465 -0.0228 C 0 0 0 0 0 0 1.3863 -2.1469 -0.0899 C 0 0 0 0 0 0 0.2857 -2.8369 -0.1409 N 0 0 0 0 0 0 2.6927 -2.8981 -0.1218 C 0 0 0 0 0 0 3.7879 -2.3754 -0.3147 O 0 0 0 0 0 0 2.5848 -4.2252 0.0448 N 0 0 0 0 0 0 3.6975 -5.1606 0.0310 C 0 0 0 0 0 0 3.2100 -6.5658 -0.0935 C 0 0 0 0 0 0 2.2269 -7.1592 -0.8375 C 0 0 0 0 0 0 2.2433 -8.5403 -0.4967 C 0 0 0 0 0 0 3.2336 -8.6865 0.4326 C 0 0 0 0 0 0 3.8305 -7.4909 0.6904 O 0 0 0 0 0 0 -1.7711 -4.2086 -0.1923 H 0 0 0 0 0 0 -2.7771 -2.9879 0.5840 H 0 0 0 0 0 0 -2.6399 -3.0301 -1.1747 H 0 0 0 0 0 0 -1.0728 1.8165 -0.0974 H 0 0 0 0 0 0 0.9272 3.2630 0.1354 H 0 0 0 0 0 0 3.1858 2.2335 0.3044 H 0 0 0 0 0 0 3.4625 -0.1726 0.2299 H 0 0 0 0 0 0 1.6594 -4.6043 0.1833 H 0 0 0 0 0 0 4.3671 -4.9335 -0.8004 H 0 0 0 0 0 0 4.2785 -5.0389 0.9464 H 0 0 0 0 0 0 1.5807 -6.6588 -1.5440 H 0 0 0 0 0 0 1.6127 -9.3281 -0.8829 H 0 0 0 0 0 0 3.6275 -9.5274 0.9858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC02623167 > 38.0227 > 0.000111015 > 1 > ZINC02623167-911 $$$$ ZINC02631660 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.8213 3.9932 0.5187 C 0 0 0 0 0 0 -3.5540 3.3602 0.4932 O 0 0 0 0 0 0 -2.5374 3.9523 -0.1603 C 0 0 0 0 0 0 -2.6484 5.0240 -0.7578 O 0 0 0 0 0 0 -1.2657 3.1741 -0.0907 C 0 0 0 0 0 0 -1.1796 1.9379 0.5959 C 0 0 0 0 0 0 0.0389 1.2309 0.6446 C 0 0 0 0 0 0 1.1850 1.7489 0.0091 C 0 0 0 0 0 0 1.1104 2.9806 -0.6675 C 0 0 0 0 0 0 -0.1077 3.6871 -0.7200 C 0 0 0 0 0 0 2.4403 1.0150 0.0414 C 0 0 0 0 0 0 3.6280 1.5279 0.4182 N 0 0 0 0 0 0 4.5828 0.5212 0.3206 C 0 0 0 0 0 0 3.9649 -0.6087 -0.1358 C 0 0 0 0 0 0 2.6227 -0.2944 -0.3180 N 0 0 0 0 0 0 1.7624 -1.2791 -0.8161 C 0 0 0 0 0 0 2.3952 -2.5352 -1.0623 C 0 0 0 0 0 0 3.7001 -2.8587 -0.8766 N 0 0 0 0 0 0 4.5001 -1.8803 -0.4097 C 0 0 0 0 0 0 5.8998 0.6666 0.6260 O 0 0 0 0 0 0 -5.2136 4.1185 -0.4914 H 0 0 0 0 0 0 -5.5280 3.3887 1.0867 H 0 0 0 0 0 0 -4.7556 4.9747 0.9903 H 0 0 0 0 0 0 -2.0415 1.5254 1.1004 H 0 0 0 0 0 0 0.1031 0.3018 1.1910 H 0 0 0 0 0 0 1.9945 3.3797 -1.1446 H 0 0 0 0 0 0 -0.1471 4.6327 -1.2433 H 0 0 0 0 0 0 0.7189 -1.0600 -0.9845 H 0 0 0 0 0 0 1.7900 -3.3426 -1.4452 H 0 0 0 0 0 0 5.5516 -2.0827 -0.2539 H 0 0 0 0 0 0 5.9930 1.5604 0.9117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02631660 > 9.82679 > 5.40765e-05 > 1 > ZINC02631660-912 $$$$ ZINC02637515 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.2793 -2.1727 1.0210 C 0 0 0 0 0 0 -1.2452 -1.6004 0.1886 C 0 0 0 0 0 0 -0.9785 -0.5312 -0.5732 N 0 0 0 0 0 0 0.2476 -0.0284 -0.5141 C 0 0 0 0 0 0 1.2349 -0.4920 0.2412 N 0 0 0 0 0 0 0.9774 -1.5613 1.0062 C 0 0 0 0 0 0 0.5194 1.0801 -1.3066 N 0 0 0 0 0 0 -0.5240 1.8586 -1.9711 C 0 0 0 0 0 0 -0.8815 3.0995 -1.1324 C 0 0 0 0 0 0 0.2994 3.9080 -0.7952 N 0 0 0 0 0 0 1.4507 3.1373 -0.3056 C 0 0 0 0 0 0 1.7298 1.8859 -1.1605 C 0 0 0 0 0 0 0.2669 5.2609 -0.7573 C 0 0 0 0 0 0 0.9277 5.9687 0.2735 C 0 0 0 0 0 0 0.8949 7.3759 0.3170 C 0 0 0 0 0 0 0.2016 8.0934 -0.6757 C 0 0 0 0 0 0 -0.4556 7.4021 -1.7084 C 0 0 0 0 0 0 -0.4232 5.9951 -1.7487 C 0 0 0 0 0 0 0.1622 9.4552 -0.6466 O 0 0 0 0 0 0 -0.4905 -3.0339 1.6362 H 0 0 0 0 0 0 -2.2452 -2.0046 0.1338 H 0 0 0 0 0 0 1.7865 -1.9336 1.6169 H 0 0 0 0 0 0 -0.1599 2.1686 -2.9508 H 0 0 0 0 0 0 -1.4176 1.2646 -2.1636 H 0 0 0 0 0 0 -1.3461 2.7782 -0.1991 H 0 0 0 0 0 0 -1.6413 3.6808 -1.6531 H 0 0 0 0 0 0 1.2603 2.8416 0.7271 H 0 0 0 0 0 0 2.3481 3.7575 -0.2958 H 0 0 0 0 0 0 2.5541 1.3143 -0.7335 H 0 0 0 0 0 0 2.0662 2.1884 -2.1525 H 0 0 0 0 0 0 1.4530 5.4385 1.0530 H 0 0 0 0 0 0 1.4031 7.8902 1.1186 H 0 0 0 0 0 0 -0.9823 7.9509 -2.4749 H 0 0 0 0 0 0 -0.9172 5.4915 -2.5650 H 0 0 0 0 0 0 0.6301 9.8353 0.0803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02637515 > -115.598 > 0.000100623 > 1 > ZINC02637515-913 $$$$ ZINC02638005 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.8172 1.2595 1.8411 C 0 0 0 0 0 0 1.9950 1.0307 0.6078 C 0 0 0 0 0 0 1.1569 2.0286 0.0203 C 0 0 0 0 0 0 0.5156 1.6018 -1.1124 C 0 0 0 0 0 0 0.9348 -0.0413 -1.5024 S 0 0 0 0 0 0 1.9534 -0.1584 -0.0843 C 0 0 0 0 0 0 2.6747 -1.4398 0.1198 C 0 0 0 0 0 0 3.8941 -1.3935 0.2908 O 0 0 0 0 0 0 1.9654 -2.6004 0.1483 N 0 0 0 0 0 0 0.5449 -2.6016 0.5644 C 0 0 0 0 0 0 0.2215 -3.6518 1.6323 C 0 0 0 0 0 0 -0.7449 -3.5080 2.3737 O 0 0 0 0 0 0 1.0128 -4.7247 1.7151 N 0 0 0 0 0 0 2.1177 -4.9403 0.8638 C 0 0 0 0 0 0 2.6112 -3.8805 0.0646 C 0 0 0 0 0 0 3.7082 -4.1268 -0.7969 C 0 0 0 0 0 0 4.3116 -5.3986 -0.8377 C 0 0 0 0 0 0 3.8249 -6.4383 -0.0231 C 0 0 0 0 0 0 2.7281 -6.2103 0.8289 C 0 0 0 0 0 0 3.8812 1.1492 1.6282 H 0 0 0 0 0 0 2.6661 2.2592 2.2482 H 0 0 0 0 0 0 2.5634 0.5438 2.6234 H 0 0 0 0 0 0 1.0606 3.0195 0.4415 H 0 0 0 0 0 0 -0.1626 2.1534 -1.7482 H 0 0 0 0 0 0 0.2158 -1.6459 0.9740 H 0 0 0 0 0 0 -0.0758 -2.7986 -0.3095 H 0 0 0 0 0 0 0.7709 -5.4308 2.3919 H 0 0 0 0 0 0 4.1022 -3.3410 -1.4260 H 0 0 0 0 0 0 5.1537 -5.5730 -1.4920 H 0 0 0 0 0 0 4.2931 -7.4116 -0.0535 H 0 0 0 0 0 0 2.3592 -7.0167 1.4458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02638005 > 17.3588 > 0.000112789 > 1 > ZINC02638005-914 $$$$ ZINC02638426 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.6754 2.3709 0.0414 C 0 0 0 0 0 0 2.4005 1.5411 0.0991 C 0 0 0 0 0 0 1.1841 2.2201 0.3044 C 0 0 0 0 0 0 -0.0040 1.4807 0.3587 C 0 0 0 0 0 0 -0.0322 0.1453 0.2284 N 0 0 0 0 0 0 1.1195 -0.5447 0.0302 C 0 0 0 0 0 0 2.3680 0.1237 -0.0429 C 0 0 0 0 0 0 3.5944 -0.7173 -0.2760 C 0 0 0 0 0 0 4.7245 -0.2445 -0.3702 O 0 0 0 0 0 0 3.4004 -2.0334 -0.3701 N 0 0 0 0 0 0 4.2212 -2.5973 -0.5142 H 0 0 0 0 0 0 2.2380 -2.6976 -0.2954 C 0 0 0 0 0 0 2.2558 -3.9266 -0.3716 O 0 0 0 0 0 0 1.1002 -1.9719 -0.1151 N 0 0 0 0 0 0 -0.1951 -2.6801 -0.1634 C 0 0 0 0 0 0 -0.5727 -3.1352 -1.5656 C 0 0 0 0 0 0 -0.9187 -2.1757 -2.5398 C 0 0 0 0 0 0 -1.2611 -2.5822 -3.8439 C 0 0 0 0 0 0 -1.2565 -3.9501 -4.1790 C 0 0 0 0 0 0 -0.9090 -4.9107 -3.2094 C 0 0 0 0 0 0 -0.5680 -4.5045 -1.9046 C 0 0 0 0 0 0 -1.3372 2.1607 0.5780 C 0 0 0 0 0 0 4.1656 2.2576 -0.9260 H 0 0 0 0 0 0 3.4703 3.4321 0.1825 H 0 0 0 0 0 0 4.3708 2.0649 0.8235 H 0 0 0 0 0 0 1.1583 3.2946 0.4181 H 0 0 0 0 0 0 -0.1512 -3.5476 0.4974 H 0 0 0 0 0 0 -1.0184 -2.0888 0.2353 H 0 0 0 0 0 0 -0.9246 -1.1251 -2.2841 H 0 0 0 0 0 0 -1.5274 -1.8443 -4.5866 H 0 0 0 0 0 0 -1.5178 -4.2627 -5.1795 H 0 0 0 0 0 0 -0.9001 -5.9599 -3.4661 H 0 0 0 0 0 0 -0.2901 -5.2460 -1.1690 H 0 0 0 0 0 0 -1.4989 2.3324 1.6419 H 0 0 0 0 0 0 -1.3697 3.1203 0.0624 H 0 0 0 0 0 0 -2.1557 1.5463 0.2013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02638426 > -51.5816 > 9.01294e-05 > 1 > ZINC02638426-915 $$$$ ZINC02643637 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -6.9883 -4.4872 -0.2295 C 0 0 0 0 0 0 -5.6906 -5.0183 -0.3606 C 0 0 0 0 0 0 -4.5714 -4.1640 -0.3128 C 0 0 0 0 0 0 -4.7416 -2.7766 -0.1340 C 0 0 0 0 0 0 -6.0417 -2.2460 -0.0023 C 0 0 0 0 0 0 -7.1650 -3.1012 -0.0505 C 0 0 0 0 0 0 -6.1924 -0.7896 0.1832 C 0 0 0 0 0 0 -7.2939 -0.2397 0.2787 O 0 0 0 0 0 0 -4.9420 -0.0026 0.2339 C 0 0 0 0 0 0 -3.7395 -0.6130 0.0733 C 0 0 0 0 0 0 -3.6254 -1.9754 -0.0935 O 0 0 0 0 0 0 -2.4416 0.0854 0.1499 C 0 0 0 0 0 0 -2.1660 1.0263 1.1665 C 0 0 0 0 0 0 -0.9141 1.6695 1.2138 C 0 0 0 0 0 0 0.0723 1.3746 0.2537 C 0 0 0 0 0 0 -0.2062 0.4398 -0.7780 C 0 0 0 0 0 0 -1.4550 -0.2093 -0.8137 C 0 0 0 0 0 0 0.7260 0.1442 -1.7466 O 0 0 0 0 0 0 1.7953 1.0789 -1.8389 C 0 0 0 0 0 0 2.3226 1.3970 -0.4311 C 0 0 0 0 0 0 1.2909 2.0083 0.3355 O 0 0 0 0 0 0 -5.1168 1.3621 0.4022 N 0 0 0 0 0 0 -7.8478 -5.1414 -0.2659 H 0 0 0 0 0 0 -5.5526 -6.0810 -0.4976 H 0 0 0 0 0 0 -3.5763 -4.5723 -0.4130 H 0 0 0 0 0 0 -8.1616 -2.6939 0.0504 H 0 0 0 0 0 0 -2.9066 1.2455 1.9223 H 0 0 0 0 0 0 -0.7017 2.3818 1.9972 H 0 0 0 0 0 0 -1.6577 -0.9295 -1.5929 H 0 0 0 0 0 0 2.5868 0.6501 -2.4535 H 0 0 0 0 0 0 1.4526 1.9859 -2.3389 H 0 0 0 0 0 0 2.6680 0.4905 0.0680 H 0 0 0 0 0 0 3.1715 2.0785 -0.4877 H 0 0 0 0 0 0 -4.4168 1.9968 0.0490 H 0 0 0 0 0 0 -6.0759 1.6824 0.3279 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC02643637 > 24.6778 > 0.000133765 > 1 > ZINC02643637-916 $$$$ ZINC02644636 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4742 -4.9125 -1.1468 C 0 0 0 0 0 0 -1.0334 -3.6791 -0.5131 C 0 0 0 0 0 0 -2.3396 -3.4474 -0.1574 C 0 0 0 0 0 0 -2.5568 -1.8692 0.5522 S 0 0 0 0 0 0 -0.8311 -1.5843 0.3317 C 0 0 0 0 0 0 -0.1824 -2.6083 -0.2259 N 0 0 0 0 0 0 -0.0958 -0.4321 0.6704 N 0 0 0 0 0 0 -0.5346 0.7017 1.2379 C 0 0 0 0 0 0 -1.6979 0.9000 1.5794 O 0 0 0 0 0 0 0.5051 1.8021 1.4905 C 0 0 0 0 0 0 1.6914 1.7046 0.5675 C 0 0 0 0 0 0 2.9748 1.3713 0.9221 C 0 0 0 0 0 0 3.7703 1.3807 -0.2117 N 0 0 0 0 0 0 4.7581 1.1716 -0.2049 H 0 0 0 0 0 0 3.0351 1.7302 -1.3251 C 0 0 0 0 0 0 1.7072 1.9437 -0.8528 C 0 0 0 0 0 0 0.7326 2.3147 -1.8081 C 0 0 0 0 0 0 1.0666 2.4662 -3.1700 C 0 0 0 0 0 0 2.3877 2.2494 -3.6071 C 0 0 0 0 0 0 3.3792 1.8789 -2.6795 C 0 0 0 0 0 0 0.2660 -5.3837 -0.5002 H 0 0 0 0 0 0 -1.2525 -5.6480 -1.3496 H 0 0 0 0 0 0 0.0143 -4.6795 -2.0931 H 0 0 0 0 0 0 -3.1896 -4.1030 -0.2681 H 0 0 0 0 0 0 0.8803 -0.4518 0.4216 H 0 0 0 0 0 0 0.0169 2.7699 1.3703 H 0 0 0 0 0 0 0.8156 1.7441 2.5338 H 0 0 0 0 0 0 3.3858 1.1278 1.8936 H 0 0 0 0 0 0 -0.2846 2.4822 -1.4859 H 0 0 0 0 0 0 0.3041 2.7498 -3.8825 H 0 0 0 0 0 0 2.6377 2.3669 -4.6525 H 0 0 0 0 0 0 4.3927 1.7107 -3.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02644636 > -19.8302 > 0.000110811 > 1 > ZINC02644636-917 $$$$ ZINC02658403 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1955 2.1362 2.6239 C 0 0 0 0 0 0 0.8339 3.0948 2.6385 C 0 0 0 0 0 0 0.7833 4.1992 1.7659 C 0 0 0 0 0 0 -0.2981 4.3573 0.8651 C 0 0 0 0 0 0 -1.3357 3.3869 0.8620 C 0 0 0 0 0 0 -1.2791 2.2833 1.7384 C 0 0 0 0 0 0 -2.4287 3.5199 -0.0178 C 0 0 0 0 0 0 -2.4933 4.6102 -0.9034 C 0 0 0 0 0 0 -1.4662 5.5707 -0.9126 C 0 0 0 0 0 0 -0.3734 5.4632 -0.0221 C 0 0 0 0 0 0 0.6972 6.3987 -0.0885 N 0 0 0 0 0 0 0.6437 7.7506 0.0347 C 0 0 0 0 0 0 -0.7084 8.6554 0.4192 S 0 0 0 0 0 0 1.8882 8.2507 -0.1719 N 0 0 0 0 0 0 2.2115 9.6744 -0.3206 C 0 0 1 0 0 0 1.4681 10.3402 0.1178 H 0 0 0 0 0 0 3.6013 9.9523 0.2512 C 0 0 0 0 0 0 4.5589 9.7704 -0.9215 C 0 0 0 0 0 0 3.7435 10.0239 -2.0462 O 0 0 0 0 0 0 2.4289 9.9844 -1.8020 C 0 0 0 0 0 0 1.5504 10.1358 -2.6438 O 0 0 0 0 0 0 -0.1581 1.2907 3.2956 H 0 0 0 0 0 0 1.6606 2.9861 3.3256 H 0 0 0 0 0 0 1.5787 4.9263 1.8137 H 0 0 0 0 0 0 -2.0682 1.5452 1.7369 H 0 0 0 0 0 0 -3.2218 2.7862 -0.0193 H 0 0 0 0 0 0 -3.3297 4.7104 -1.5797 H 0 0 0 0 0 0 -1.5240 6.3973 -1.6069 H 0 0 0 0 0 0 1.6067 5.9744 -0.1470 H 0 0 0 0 0 0 2.6112 7.6120 -0.4558 H 0 0 0 0 0 0 3.6420 10.9900 0.5864 H 0 0 0 0 0 0 3.8583 9.3285 1.1080 H 0 0 0 0 0 0 4.9332 8.7475 -0.9720 H 0 0 0 0 0 0 5.4079 10.4530 -0.8755 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02658403 > 15_S_14_20_17_16 > 7.73101 > 0.00011227 > 1 > 15_S_14_20_17_16 > 15_S_14_20_17_16 > ZINC02658403-918 $$$$ ZINC02658404 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5403 0.2221 2.8695 C 0 0 0 0 0 0 0.1865 0.5999 2.9269 C 0 0 0 0 0 0 -0.7051 0.1896 1.9170 C 0 0 0 0 0 0 -0.2518 -0.6032 0.8345 C 0 0 0 0 0 0 1.1153 -0.9867 0.7894 C 0 0 0 0 0 0 2.0032 -0.5716 1.8037 C 0 0 0 0 0 0 1.5932 -1.7853 -0.2692 C 0 0 0 0 0 0 0.7199 -2.2010 -1.2902 C 0 0 0 0 0 0 -0.6330 -1.8179 -1.2580 C 0 0 0 0 0 0 -1.1309 -1.0316 -0.1942 C 0 0 0 0 0 0 -2.4812 -0.5850 -0.2095 N 0 0 0 0 0 0 -3.6127 -1.3357 -0.2172 C 0 0 0 0 0 0 -3.6950 -3.0047 -0.1598 S 0 0 0 0 0 0 -4.6819 -0.5019 -0.2563 N 0 0 0 0 0 0 -6.0567 -0.8847 0.0789 C 0 0 2 0 0 0 -6.2350 -1.9598 0.0892 H 0 0 0 0 0 0 -7.0588 -0.1773 -0.8305 C 0 0 0 0 0 0 -8.2623 0.0502 0.0792 C 0 0 0 0 0 0 -7.6626 0.2194 1.3476 O 0 0 0 0 0 0 -6.4325 -0.2922 1.4370 C 0 0 0 0 0 0 -5.7027 -0.2212 2.4221 O 0 0 0 0 0 0 2.2227 0.5342 3.6469 H 0 0 0 0 0 0 -0.1719 1.1987 3.7519 H 0 0 0 0 0 0 -1.7418 0.4783 2.0014 H 0 0 0 0 0 0 3.0430 -0.8630 1.7709 H 0 0 0 0 0 0 2.6311 -2.0832 -0.3030 H 0 0 0 0 0 0 1.0873 -2.8126 -2.1012 H 0 0 0 0 0 0 -1.2912 -2.1357 -2.0539 H 0 0 0 0 0 0 -2.5872 0.4027 -0.0521 H 0 0 0 0 0 0 -4.5079 0.4887 -0.2793 H 0 0 0 0 0 0 -6.6751 0.7861 -1.1703 H 0 0 0 0 0 0 -7.3125 -0.7668 -1.7119 H 0 0 0 0 0 0 -8.8492 0.9212 -0.2130 H 0 0 0 0 0 0 -8.9142 -0.8241 0.1005 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02658404 > 15_R_14_20_17_16 > 6.46071 > 7.72539e-05 > 1 > 15_R_14_20_17_16 > 15_R_14_20_17_16 > ZINC02658404-919 $$$$ ZINC02688121 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.2868 5.4574 5.4789 C 0 0 0 0 0 0 5.8601 5.1810 4.0523 C 0 0 0 0 0 0 6.3749 4.0643 3.3627 C 0 0 0 0 0 0 5.9804 3.8095 2.0353 C 0 0 0 0 0 0 5.0704 4.6701 1.3870 C 0 0 0 0 0 0 4.5572 5.7874 2.0779 C 0 0 0 0 0 0 4.9513 6.0429 3.4053 C 0 0 0 0 0 0 4.6299 4.3845 -0.0418 C 0 0 0 0 0 0 3.4179 3.5405 -0.1118 N 0 0 0 0 0 0 3.5826 2.1881 -0.0807 C 0 0 0 0 0 0 4.6814 1.6257 -0.0967 O 0 0 0 0 0 0 2.3383 1.3519 -0.0432 C 0 0 0 0 0 0 2.3827 -0.0562 -0.0217 C 0 0 0 0 0 0 1.1678 -0.7653 0.0155 C 0 0 0 0 0 0 -0.0334 -0.0364 0.0309 C 0 0 0 0 0 0 -0.0729 1.3121 0.0107 N 0 0 0 0 0 0 1.0914 1.9924 -0.0237 C 0 0 0 0 0 0 1.0984 3.3927 -0.0454 N 0 0 0 0 0 0 0.2050 3.8587 -0.0236 H 0 0 0 0 0 0 2.1996 4.1622 -0.0807 C 0 0 0 0 0 0 2.0629 5.3858 -0.0940 O 0 0 0 0 0 0 7.1708 6.0953 5.4892 H 0 0 0 0 0 0 5.4930 5.9600 6.0322 H 0 0 0 0 0 0 6.5250 4.5302 6.0007 H 0 0 0 0 0 0 7.0741 3.3982 3.8472 H 0 0 0 0 0 0 6.3781 2.9481 1.5172 H 0 0 0 0 0 0 3.8571 6.4529 1.5924 H 0 0 0 0 0 0 4.5521 6.9034 3.9225 H 0 0 0 0 0 0 5.4608 3.9263 -0.5818 H 0 0 0 0 0 0 4.4829 5.3338 -0.5606 H 0 0 0 0 0 0 3.3249 -0.5856 -0.0332 H 0 0 0 0 0 0 1.1554 -1.8454 0.0331 H 0 0 0 0 0 0 -0.9852 -0.5461 0.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02688121 > -57.9944 > 0.000126376 > 1 > ZINC02688121-920 $$$$ ZINC02700679 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0849 3.6550 0.5300 C 0 0 0 0 0 0 1.1283 2.1593 0.2946 C 0 0 0 0 0 0 1.8414 1.3237 1.1776 C 0 0 0 0 0 0 1.8827 -0.0667 0.9567 C 0 0 0 0 0 0 1.2261 -0.6339 -0.1606 C 0 0 0 0 0 0 0.4947 0.2067 -1.0276 C 0 0 0 0 0 0 0.4525 1.5971 -0.8071 C 0 0 0 0 0 0 1.2426 -2.1212 -0.4003 C 0 0 0 0 0 0 0.1786 -2.6771 -0.6774 O 0 0 0 0 0 0 2.4319 -2.7768 -0.3233 N 0 0 0 0 0 0 3.6966 -2.0739 -0.6363 C 0 0 0 0 0 0 4.5884 -2.8292 -1.6269 C 0 0 0 0 0 0 5.4255 -2.2292 -2.2923 O 0 0 0 0 0 0 4.4358 -4.1523 -1.7255 N 0 0 0 0 0 0 3.5108 -4.8862 -0.9531 C 0 0 0 0 0 0 2.4941 -4.2092 -0.2371 C 0 0 0 0 0 0 1.5896 -4.9664 0.5476 C 0 0 0 0 0 0 1.6879 -6.3705 0.5931 C 0 0 0 0 0 0 2.6905 -7.0332 -0.1395 C 0 0 0 0 0 0 3.6025 -6.2921 -0.9138 C 0 0 0 0 0 0 1.9089 4.1417 0.0079 H 0 0 0 0 0 0 0.1487 4.0793 0.1660 H 0 0 0 0 0 0 1.1666 3.8855 1.5926 H 0 0 0 0 0 0 2.3545 1.7452 2.0303 H 0 0 0 0 0 0 2.4200 -0.6959 1.6518 H 0 0 0 0 0 0 -0.0360 -0.2187 -1.8683 H 0 0 0 0 0 0 -0.1046 2.2274 -1.4855 H 0 0 0 0 0 0 3.5408 -1.0857 -1.0711 H 0 0 0 0 0 0 4.2565 -1.9267 0.2869 H 0 0 0 0 0 0 5.0535 -4.6463 -2.3501 H 0 0 0 0 0 0 0.8071 -4.4807 1.1135 H 0 0 0 0 0 0 0.9873 -6.9396 1.1876 H 0 0 0 0 0 0 2.7601 -8.1110 -0.1060 H 0 0 0 0 0 0 4.3714 -6.8106 -1.4681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02700679 > 13.5531 > 8.57977e-05 > 1 > ZINC02700679-921 $$$$ ZINC02715889 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.5584 9.5794 0.2886 C 0 0 0 0 0 0 -5.4477 8.5564 0.1718 C 0 0 0 0 0 0 -4.4422 8.4871 1.1569 C 0 0 0 0 0 0 -3.4118 7.5333 1.0501 C 0 0 0 0 0 0 -3.3695 6.6433 -0.0480 C 0 0 0 0 0 0 -4.3888 6.7093 -1.0239 C 0 0 0 0 0 0 -5.4200 7.6621 -0.9170 C 0 0 0 0 0 0 -2.4004 5.7055 -0.1410 N 0 0 0 0 0 0 -1.0530 6.1543 -0.4723 C 0 0 0 0 0 0 -0.8141 7.3404 -0.6871 O 0 0 0 0 0 0 -0.0588 5.2576 -0.5310 N 0 0 0 0 0 0 -0.0645 3.8848 -0.1959 C 0 0 0 0 0 0 1.1633 3.1872 -0.1846 C 0 0 0 0 0 0 1.1985 1.8183 0.1518 C 0 0 0 0 0 0 0.0092 1.1359 0.4775 C 0 0 0 0 0 0 -1.2193 1.8253 0.4629 C 0 0 0 0 0 0 -1.2468 3.1913 0.1245 C 0 0 0 0 0 0 -2.8056 4.0353 0.0930 S 0 0 0 0 0 0 -3.5435 3.6080 -1.1069 O 0 0 0 0 0 0 -3.4170 3.9348 1.4282 O 0 0 0 0 0 0 -6.9225 9.8734 -0.6962 H 0 0 0 0 0 0 -7.3929 9.1651 0.8546 H 0 0 0 0 0 0 -6.2085 10.4774 0.7987 H 0 0 0 0 0 0 -4.4563 9.1624 2.0000 H 0 0 0 0 0 0 -2.6502 7.4892 1.8146 H 0 0 0 0 0 0 -4.3851 6.0255 -1.8609 H 0 0 0 0 0 0 -6.1901 7.6985 -1.6737 H 0 0 0 0 0 0 0.8280 5.6666 -0.7810 H 0 0 0 0 0 0 2.0866 3.6930 -0.4292 H 0 0 0 0 0 0 2.1416 1.2898 0.1609 H 0 0 0 0 0 0 0.0381 0.0864 0.7356 H 0 0 0 0 0 0 -2.1432 1.3197 0.7055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 M END > ZINC02715889 > 14.1274 > 6.87184e-05 > 1 > ZINC02715889-922 $$$$ ZINC02717736 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5284 -1.0326 -0.8601 C 0 0 0 0 0 0 -0.1457 -0.2927 0.3015 C 0 0 0 0 0 0 -0.0787 1.2323 0.1469 C 0 0 0 0 0 0 -0.8839 2.0772 1.5369 S 0 0 0 0 0 0 -0.6457 3.8166 1.0750 C 0 0 0 0 0 0 -1.2317 4.6320 2.0631 N 0 0 0 0 0 0 -1.6821 4.2040 2.8553 H 0 0 0 0 0 0 -1.2320 5.9751 2.0154 C 0 0 0 0 0 0 -1.7408 6.6966 2.8682 O 0 0 0 0 0 0 -0.5470 6.4955 0.8086 C 0 0 0 0 0 0 -0.3335 7.8134 0.3458 C 0 0 0 0 0 0 0.3251 7.7711 -0.8126 N 0 0 0 0 0 0 0.5485 6.4497 -1.0965 N 0 0 0 0 0 0 0.0016 5.6555 -0.0988 C 0 0 0 0 0 0 -0.0363 4.2722 0.0106 N 0 0 0 0 0 0 1.2335 6.0784 -2.2841 C 0 0 0 0 0 0 2.0172 4.9029 -2.3340 C 0 0 0 0 0 0 2.6922 4.5439 -3.5176 C 0 0 0 0 0 0 2.5927 5.3590 -4.6613 C 0 0 0 0 0 0 1.8212 6.5358 -4.6190 C 0 0 0 0 0 0 1.1469 6.8945 -3.4352 C 0 0 0 0 0 0 1.5843 -0.7713 -0.9368 H 0 0 0 0 0 0 0.4642 -2.1125 -0.7227 H 0 0 0 0 0 0 0.0534 -0.7918 -1.8118 H 0 0 0 0 0 0 0.3286 -0.5861 1.2391 H 0 0 0 0 0 0 -1.1878 -0.6071 0.3724 H 0 0 0 0 0 0 0.9597 1.5614 0.0892 H 0 0 0 0 0 0 -0.5642 1.5402 -0.7804 H 0 0 0 0 0 0 -0.6242 8.7577 0.7828 H 0 0 0 0 0 0 2.1163 4.2752 -1.4620 H 0 0 0 0 0 0 3.2907 3.6451 -3.5459 H 0 0 0 0 0 0 3.1119 5.0854 -5.5686 H 0 0 0 0 0 0 1.7465 7.1669 -5.4926 H 0 0 0 0 0 0 0.5580 7.8002 -3.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02717736 > -9.23549 > 5.64996e-05 > 1 > ZINC02717736-923 $$$$ ZINC02717736 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.6949 -0.6246 -1.2615 C 0 0 0 0 0 0 -0.0292 -0.0784 -0.0248 C 0 0 0 0 0 0 -0.0544 1.4544 0.0157 C 0 0 0 0 0 0 -0.9184 2.0594 1.4961 S 0 0 0 0 0 0 -0.8302 3.8814 1.3816 C 0 0 0 0 0 0 -1.3332 4.6923 2.2802 N 0 0 0 0 0 0 0.1654 3.7065 -0.4906 H 0 0 0 0 0 0 -1.2353 6.0919 2.1264 C 0 0 0 0 0 0 -1.6843 6.9170 2.9192 O 0 0 0 0 0 0 -0.5295 6.5676 0.8956 C 0 0 0 0 0 0 -0.2618 7.8506 0.3631 C 0 0 0 0 0 0 0.3889 7.7162 -0.7988 N 0 0 0 0 0 0 0.5512 6.3726 -1.0055 N 0 0 0 0 0 0 -0.0351 5.6753 0.0326 C 0 0 0 0 0 0 -0.1688 4.3192 0.2330 N 0 0 0 0 0 0 1.2149 5.8847 -2.1557 C 0 0 0 0 0 0 2.0733 4.7657 -2.0661 C 0 0 0 0 0 0 2.7207 4.2750 -3.2172 C 0 0 0 0 0 0 2.5171 4.9023 -4.4616 C 0 0 0 0 0 0 1.6728 6.0257 -4.5540 C 0 0 0 0 0 0 1.0261 6.5180 -3.4033 C 0 0 0 0 0 0 1.7341 -0.2956 -1.2906 H 0 0 0 0 0 0 0.6943 -1.7151 -1.2600 H 0 0 0 0 0 0 0.2111 -0.2960 -2.1819 H 0 0 0 0 0 0 0.4557 -0.4591 0.8753 H 0 0 0 0 0 0 -1.0510 -0.4605 -0.0063 H 0 0 0 0 0 0 0.9665 1.8380 0.0179 H 0 0 0 0 0 0 -0.5589 1.8368 -0.8724 H 0 0 0 0 0 0 -0.5082 8.8291 0.7491 H 0 0 0 0 0 0 2.2608 4.2946 -1.1126 H 0 0 0 0 0 0 3.3836 3.4245 -3.1457 H 0 0 0 0 0 0 3.0171 4.5295 -5.3444 H 0 0 0 0 0 0 1.5232 6.5145 -5.5060 H 0 0 0 0 0 0 0.3814 7.3827 -3.4757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02717736 > -2.91089 > 5.9769e-05 > 1 > ZINC02717736-924 $$$$ ZINC02717736 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5690 -0.7812 -1.0974 C 0 0 0 0 0 0 -0.0522 -0.1300 0.1438 C 0 0 0 0 0 0 -0.0350 1.4030 0.0760 C 0 0 0 0 0 0 -0.7766 2.1409 1.5618 S 0 0 0 0 0 0 -0.6682 3.8916 1.2328 C 0 0 0 0 0 0 -1.2293 4.6586 2.1576 N 0 0 0 0 0 0 -1.7138 7.6953 2.7750 H 0 0 0 0 0 0 -1.2021 5.9887 2.0075 C 0 0 0 0 0 0 -1.7826 6.7743 2.9569 O 0 0 0 0 0 0 -0.5785 6.5384 0.8759 C 0 0 0 0 0 0 -0.3113 7.8187 0.2976 C 0 0 0 0 0 0 0.3380 7.7083 -0.8352 N 0 0 0 0 0 0 0.5332 6.3715 -1.0416 N 0 0 0 0 0 0 -0.0193 5.5979 -0.0190 C 0 0 0 0 0 0 -0.0418 4.2481 0.1193 N 0 0 0 0 0 0 1.2199 5.9410 -2.2112 C 0 0 0 0 0 0 2.0103 4.7677 -2.2032 C 0 0 0 0 0 0 2.6876 4.3520 -3.3663 C 0 0 0 0 0 0 2.5862 5.1068 -4.5500 C 0 0 0 0 0 0 1.8085 6.2797 -4.5685 C 0 0 0 0 0 0 1.1308 6.6952 -3.4055 C 0 0 0 0 0 0 1.6108 -0.4833 -1.2199 H 0 0 0 0 0 0 0.5416 -1.8685 -1.0203 H 0 0 0 0 0 0 0.0302 -0.4990 -2.0024 H 0 0 0 0 0 0 0.4852 -0.4609 1.0335 H 0 0 0 0 0 0 -1.0797 -0.4774 0.2588 H 0 0 0 0 0 0 0.9892 1.7645 -0.0223 H 0 0 0 0 0 0 -0.5856 1.7491 -0.7995 H 0 0 0 0 0 0 -0.5727 8.8008 0.6649 H 0 0 0 0 0 0 2.1099 4.1768 -1.3048 H 0 0 0 0 0 0 3.2870 3.4534 -3.3482 H 0 0 0 0 0 0 3.1066 4.7879 -5.4420 H 0 0 0 0 0 0 1.7308 6.8629 -5.4746 H 0 0 0 0 0 0 0.5370 7.5973 -3.4354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02717736 > -91.4958 > 8.68509e-05 > 1 > ZINC02717736-925 $$$$ ZINC02719631 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -1.2695 1.7676 0.2650 C 0 0 0 0 0 0 -1.3182 3.1497 0.0014 C 0 0 0 0 0 0 -0.1263 3.8669 -0.2187 C 0 0 0 0 0 0 1.1190 3.2067 -0.1748 C 0 0 0 0 0 0 1.1657 1.8173 0.0838 C 0 0 0 0 0 0 -0.0294 1.1022 0.3063 C 0 0 0 0 0 0 2.5011 1.0964 0.1326 C 0 0 0 0 0 0 3.6326 1.8823 -0.5492 C 0 0 0 0 0 0 3.6409 3.2866 -0.1435 N 0 0 0 0 0 0 2.3946 3.9997 -0.4209 C 0 0 0 0 0 0 4.7983 3.9652 0.0200 C 0 0 0 0 0 0 4.9298 5.0043 0.9463 C 0 0 0 0 0 0 6.1822 5.6674 1.0303 C 0 0 0 0 0 0 6.1443 6.6639 1.9978 N 0 0 0 0 0 0 4.9042 6.5539 2.4697 C 0 0 0 0 0 0 4.1350 5.6067 1.9080 N 0 0 0 0 0 0 3.1945 5.3578 2.1752 H 0 0 0 0 0 0 7.2309 5.3513 0.2758 N 0 0 0 0 0 0 6.9887 4.3358 -0.5576 C 0 0 0 0 0 0 5.8637 3.6350 -0.7271 N 0 0 0 0 0 0 -2.1834 1.2168 0.4337 H 0 0 0 0 0 0 -2.2705 3.6588 -0.0340 H 0 0 0 0 0 0 -0.1720 4.9263 -0.4247 H 0 0 0 0 0 0 0.0012 0.0412 0.5085 H 0 0 0 0 0 0 2.7528 0.9337 1.1811 H 0 0 0 0 0 0 2.4075 0.1109 -0.3249 H 0 0 0 0 0 0 4.5904 1.4060 -0.3342 H 0 0 0 0 0 0 3.5054 1.8476 -1.6320 H 0 0 0 0 0 0 2.3393 4.9203 0.1576 H 0 0 0 0 0 0 2.4066 4.3015 -1.4692 H 0 0 0 0 0 0 4.5479 7.1891 3.2701 H 0 0 0 0 0 0 7.8181 4.0413 -1.1839 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC02719631 > -66.7098 > 0.000145896 > 1 > ZINC02719631-926 $$$$ ZINC02730552 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1980 -2.4278 -1.2882 C 0 0 0 0 0 0 1.4802 -2.0208 0.0063 C 0 0 0 0 0 0 2.2803 -2.4400 1.2475 C 0 0 0 0 0 0 1.1366 -0.5638 0.0241 C 0 0 0 0 0 0 -0.1212 -0.0091 0.0711 C 0 0 0 0 0 0 -0.0979 1.4153 0.0725 C 0 0 0 0 0 0 1.1678 1.9253 0.0305 C 0 0 0 0 0 0 2.3764 0.6775 -0.0094 S 0 0 0 0 0 0 1.4493 3.2864 0.0294 N 0 0 0 0 0 0 0.3807 4.1297 -0.5097 C 0 0 2 0 0 0 0.5286 5.1395 -0.1239 H 0 0 0 0 0 0 -0.9092 3.6454 0.0170 N 0 0 0 0 0 0 -1.2541 2.3502 0.1332 C 0 0 0 0 0 0 -2.4154 1.9894 0.3154 O 0 0 0 0 0 0 0.4412 4.2103 -2.0386 C 0 0 0 0 0 0 1.6666 4.5400 -2.6613 C 0 0 0 0 0 0 1.7601 4.6328 -4.0636 C 0 0 0 0 0 0 0.6246 4.4012 -4.8613 C 0 0 0 0 0 0 -0.6036 4.0803 -4.2544 C 0 0 0 0 0 0 -0.6967 3.9885 -2.8518 C 0 0 0 0 0 0 3.1561 -1.9179 -1.3923 H 0 0 0 0 0 0 2.3895 -3.5008 -1.3126 H 0 0 0 0 0 0 1.5947 -2.1813 -2.1625 H 0 0 0 0 0 0 0.5443 -2.5813 0.0340 H 0 0 0 0 0 0 3.2432 -1.9307 1.2943 H 0 0 0 0 0 0 1.7350 -2.2021 2.1614 H 0 0 0 0 0 0 2.4727 -3.5131 1.2493 H 0 0 0 0 0 0 -1.0499 -0.5599 0.1060 H 0 0 0 0 0 0 2.3937 3.5543 -0.2072 H 0 0 0 0 0 0 -1.6532 4.3161 0.1170 H 0 0 0 0 0 0 2.5455 4.7249 -2.0623 H 0 0 0 0 0 0 2.7036 4.8815 -4.5278 H 0 0 0 0 0 0 0.6950 4.4701 -5.9373 H 0 0 0 0 0 0 -1.4770 3.9028 -4.8654 H 0 0 0 0 0 0 -1.6539 3.7408 -2.4179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02730552 > 10_S_9_12_15_11 > -26.8083 > 9.99881e-05 > 1 > 10_S_9_12_15_11 > 10_S_9_12_15_11 > ZINC02730552-927 $$$$ ZINC02730553 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.1555 5.8151 -0.5054 C 0 0 0 0 0 0 4.4626 4.5307 0.2773 C 0 0 0 0 0 0 4.6770 4.8204 1.7695 C 0 0 0 0 0 0 3.4262 3.4740 0.0530 C 0 0 0 0 0 0 3.6105 2.2427 -0.5316 C 0 0 0 0 0 0 2.4132 1.4727 -0.5887 C 0 0 0 0 0 0 1.3382 2.1228 -0.0543 C 0 0 0 0 0 0 1.7547 3.7033 0.5356 S 0 0 0 0 0 0 0.0598 1.5802 -0.0002 N 0 0 0 0 0 0 0.0185 0.1167 0.0134 C 0 0 1 0 0 0 -0.9728 -0.1902 -0.3237 H 0 0 0 0 0 0 0.9913 -0.3887 -0.9737 N 0 0 0 0 0 0 2.2259 0.1121 -1.1615 C 0 0 0 0 0 0 3.0953 -0.4911 -1.7877 O 0 0 0 0 0 0 0.2147 -0.4413 1.4268 C 0 0 0 0 0 0 -0.5775 0.0662 2.4819 C 0 0 0 0 0 0 -0.4331 -0.4274 3.7931 C 0 0 0 0 0 0 0.5044 -1.4409 4.0639 C 0 0 0 0 0 0 1.2937 -1.9612 3.0218 C 0 0 0 0 0 0 1.1483 -1.4676 1.7104 C 0 0 0 0 0 0 3.2216 6.2714 -0.1761 H 0 0 0 0 0 0 4.9476 6.5535 -0.3787 H 0 0 0 0 0 0 4.0654 5.6092 -1.5725 H 0 0 0 0 0 0 5.4106 4.1503 -0.1065 H 0 0 0 0 0 0 4.9545 3.9129 2.3068 H 0 0 0 0 0 0 5.4745 5.5484 1.9197 H 0 0 0 0 0 0 3.7742 5.2175 2.2343 H 0 0 0 0 0 0 4.5453 1.8650 -0.9193 H 0 0 0 0 0 0 -0.6091 2.0526 0.5907 H 0 0 0 0 0 0 0.8015 -1.2801 -1.4009 H 0 0 0 0 0 0 -1.3043 0.8408 2.2887 H 0 0 0 0 0 0 -1.0416 -0.0283 4.5917 H 0 0 0 0 0 0 0.6178 -1.8195 5.0696 H 0 0 0 0 0 0 2.0137 -2.7401 3.2278 H 0 0 0 0 0 0 1.7689 -1.8886 0.9337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02730553 > 10_R_9_12_15_11 > -26.8083 > 0.000127237 > 1 > 10_R_9_12_15_11 > 10_R_9_12_15_11 > ZINC02730553-928 $$$$ ZINC02736869 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 10.6502 -2.9278 5.0199 C 0 0 0 0 0 0 9.3406 -2.4200 4.4357 C 0 0 0 0 0 0 8.2570 -3.3192 4.3449 C 0 0 0 0 0 0 7.0304 -2.9119 3.7913 C 0 0 0 0 0 0 6.8621 -1.5939 3.3246 C 0 0 0 0 0 0 7.9503 -0.6940 3.4040 C 0 0 0 0 0 0 9.1870 -1.0854 3.9648 C 0 0 0 0 0 0 10.2761 -0.0897 4.0270 N 0 3 0 0 0 0 10.4069 0.6682 3.0714 O 0 0 0 0 0 0 10.9847 -0.0536 5.0276 O 0 5 0 0 0 0 5.6034 -1.2530 2.7594 N 0 0 0 0 0 0 5.0516 -0.0389 2.5971 C 0 0 0 0 0 0 5.5298 1.0104 3.0223 O 0 0 0 0 0 0 3.7041 -0.0506 1.9365 C 0 0 0 0 0 0 3.4183 -0.9524 0.8716 C 0 0 0 0 0 0 2.1520 -0.9535 0.2418 C 0 0 0 0 0 0 1.1950 -0.0327 0.6944 C 0 0 0 0 0 0 1.4696 0.8539 1.7142 C 0 0 0 0 0 0 2.7178 0.8769 2.3551 C 0 0 0 0 0 0 0.3818 1.6307 1.9460 O 0 0 0 0 0 0 -0.5943 1.2087 1.0286 C 0 0 0 0 0 0 -0.0735 0.1592 0.2531 O 0 0 0 0 0 0 10.8077 -2.5143 6.0167 H 0 0 0 0 0 0 10.6562 -4.0148 5.1045 H 0 0 0 0 0 0 11.4943 -2.6436 4.3906 H 0 0 0 0 0 0 8.3620 -4.3350 4.6987 H 0 0 0 0 0 0 6.2189 -3.6234 3.7365 H 0 0 0 0 0 0 7.8607 0.3182 3.0367 H 0 0 0 0 0 0 5.0097 -2.0190 2.4870 H 0 0 0 0 0 0 4.1727 -1.6395 0.5166 H 0 0 0 0 0 0 1.9253 -1.6315 -0.5678 H 0 0 0 0 0 0 2.9175 1.5850 3.1470 H 0 0 0 0 0 0 -0.8693 2.0413 0.3799 H 0 0 0 0 0 0 -1.4779 0.8639 1.5669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02736869 > 31.7394 > 9.84937e-05 > 1 > ZINC02736869-929 $$$$ ZINC02737760 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.2977 -8.0023 0.1245 C 0 0 0 0 0 0 5.8941 -6.6860 -0.0922 N 0 0 0 0 0 0 7.3370 -6.7115 -0.3218 C 0 0 0 0 0 0 5.1694 -5.5371 -0.0812 C 0 0 0 0 0 0 3.7574 -5.5668 -0.1656 C 0 0 0 0 0 0 3.0051 -4.3759 -0.1548 C 0 0 0 0 0 0 3.6444 -3.1198 -0.0581 C 0 0 0 0 0 0 5.0542 -3.0850 0.0269 C 0 0 0 0 0 0 5.8051 -4.2768 0.0149 C 0 0 0 0 0 0 2.8846 -1.9153 -0.0466 N 0 0 0 0 0 0 1.5084 -1.9144 -0.1258 N 0 0 0 0 0 0 1.2511 -0.6122 -0.0809 C 0 0 0 0 0 0 -0.0096 0.0048 -0.1251 C 0 0 0 0 0 0 -0.0581 1.4159 -0.0632 C 0 0 0 0 0 0 1.1354 2.1734 0.0402 C 0 0 0 0 0 0 2.3922 1.5240 0.0828 C 0 0 0 0 0 0 2.4110 0.1198 0.0195 C 0 0 0 0 0 0 3.4772 -0.6741 0.0444 N 0 0 0 0 0 0 1.0690 3.5110 0.0978 N 0 0 0 0 0 0 4.7784 -8.3384 -0.7738 H 0 0 0 0 0 0 6.0452 -8.7537 0.3817 H 0 0 0 0 0 0 4.5812 -7.9732 0.9466 H 0 0 0 0 0 0 7.6123 -6.0411 -1.1372 H 0 0 0 0 0 0 7.8718 -6.3999 0.5763 H 0 0 0 0 0 0 7.6910 -7.7061 -0.5957 H 0 0 0 0 0 0 3.2253 -6.5016 -0.2509 H 0 0 0 0 0 0 1.9291 -4.4356 -0.2237 H 0 0 0 0 0 0 5.5722 -2.1406 0.1042 H 0 0 0 0 0 0 6.8786 -4.2002 0.0919 H 0 0 0 0 0 0 -0.9116 -0.5828 -0.2040 H 0 0 0 0 0 0 -1.0189 1.9083 -0.0959 H 0 0 0 0 0 0 3.3166 2.0760 0.1613 H 0 0 0 0 0 0 0.1877 4.0036 0.0700 H 0 0 0 0 0 0 1.8990 4.0822 0.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02737760 > 15.857 > 0.000117492 > 1 > ZINC02737760-930 $$$$ ZINC02748322 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.0785 4.3717 -4.8408 C 0 0 0 0 0 0 -5.1385 4.3678 -6.2455 C 0 0 0 0 0 0 -4.1717 3.6640 -6.9856 C 0 0 0 0 0 0 -3.1375 2.9668 -6.3312 C 0 0 0 0 0 0 -3.0500 2.9858 -4.9115 C 0 0 0 0 0 0 -4.0442 3.6819 -4.1795 C 0 0 0 0 0 0 -1.9511 2.2564 -4.1810 C 0 0 0 0 0 0 -1.3950 1.2697 -4.6716 O 0 0 0 0 0 0 -1.5619 2.7832 -3.0127 N 0 0 0 0 0 0 -0.5473 2.1957 -2.2652 N 0 0 0 0 0 0 -0.5313 2.2474 -0.8830 C 0 0 0 0 0 0 -1.4487 2.5706 0.0358 C 0 0 0 0 0 0 -2.9596 2.5271 -0.0899 C 0 0 0 0 0 0 -3.2284 1.3154 0.7758 C 0 0 0 0 0 0 -2.1297 0.8167 1.3602 C 0 0 0 0 0 0 -0.8861 1.6294 1.0789 C 0 0 1 0 0 0 -0.4210 2.0662 1.9637 H 0 0 0 0 0 0 0.0964 1.1569 -0.0303 C 0 0 0 0 0 0 -2.2442 2.2836 -7.1078 O 0 0 0 0 0 0 -5.8290 4.9013 -4.2711 H 0 0 0 0 0 0 -5.9301 4.8952 -6.7578 H 0 0 0 0 0 0 -4.2259 3.6508 -8.0648 H 0 0 0 0 0 0 -4.0313 3.6895 -3.0998 H 0 0 0 0 0 0 -1.9661 3.6255 -2.6314 H 0 0 0 0 0 0 -0.0716 1.4335 -2.7380 H 0 0 0 0 0 0 -3.4255 3.4200 0.3271 H 0 0 0 0 0 0 -3.3058 2.3591 -1.1080 H 0 0 0 0 0 0 -4.2205 0.8988 0.8757 H 0 0 0 0 0 0 -2.1108 -0.0501 2.0051 H 0 0 0 0 0 0 -0.0691 0.1218 -0.3322 H 0 0 0 0 0 0 1.1370 1.3002 0.2627 H 0 0 0 0 0 0 -1.6953 1.7096 -6.5809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02748322 > 16_R_12_15_18_17 > 46.5506 > 0.000100603 > 1 > 16_R_12_15_18_17 > 16_R_12_15_18_17 > ZINC02748322-931 $$$$ ZINC02754944 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.5040 -0.8340 0.7002 C 0 0 0 0 0 0 2.1872 -0.1312 0.4050 C 0 0 0 0 0 0 1.0619 -0.6736 0.7784 N 0 0 0 0 0 0 -0.0398 0.0794 0.4308 C 0 0 0 0 0 0 -0.0596 1.2785 -0.2314 C 0 0 0 0 0 0 -1.3662 1.8023 -0.4445 C 0 0 0 0 0 0 -2.3474 0.9867 0.0635 C 0 0 0 0 0 0 -1.6601 -0.4369 0.8133 S 0 0 0 0 0 0 -3.8270 1.2001 0.0306 C 0 0 0 0 0 0 -4.3171 1.6608 -1.3308 C 0 0 0 0 0 0 -4.7304 2.9957 -1.5273 C 0 0 0 0 0 0 -5.1792 3.4178 -2.7940 C 0 0 0 0 0 0 -5.2158 2.5080 -3.8685 C 0 0 0 0 0 0 -4.8021 1.1756 -3.6765 C 0 0 0 0 0 0 -4.3534 0.7529 -2.4101 C 0 0 0 0 0 0 1.2462 1.8619 -0.6317 C 0 0 0 0 0 0 1.3403 2.9398 -1.2250 O 0 0 0 0 0 0 2.3219 1.1094 -0.2811 N 0 0 0 0 0 0 3.5905 1.6061 -0.6154 N 0 0 0 0 0 0 3.3234 -1.7934 1.1857 H 0 0 0 0 0 0 4.0543 -1.0260 -0.2212 H 0 0 0 0 0 0 4.1210 -0.2317 1.3667 H 0 0 0 0 0 0 -1.5341 2.7379 -0.9594 H 0 0 0 0 0 0 -4.3454 0.2763 0.2907 H 0 0 0 0 0 0 -4.1078 1.9289 0.7916 H 0 0 0 0 0 0 -4.7017 3.7014 -0.7098 H 0 0 0 0 0 0 -5.4939 4.4407 -2.9420 H 0 0 0 0 0 0 -5.5586 2.8326 -4.8402 H 0 0 0 0 0 0 -4.8261 0.4779 -4.5009 H 0 0 0 0 0 0 -4.0300 -0.2685 -2.2681 H 0 0 0 0 0 0 3.4573 2.2831 -1.3678 H 0 0 0 0 0 0 3.9586 2.1183 0.1831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02754944 > 15.0171 > 0.000119014 > 1 > ZINC02754944-932 $$$$ ZINC02771218 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.0009 6.4280 -0.0289 C 0 0 0 0 0 0 -0.2386 5.4658 -0.7430 O 0 0 0 0 0 0 -0.2752 4.1584 -0.3121 C 0 0 0 0 0 0 0.4922 3.2265 -1.0383 C 0 0 0 0 0 0 0.5163 1.8676 -0.6711 C 0 0 0 0 0 0 -0.2374 1.4205 0.4313 C 0 0 0 0 0 0 -1.0042 2.3456 1.1681 C 0 0 0 0 0 0 -1.0258 3.7048 0.8006 C 0 0 0 0 0 0 -0.2071 0.1201 0.7719 N 0 0 0 0 0 0 -1.3531 -0.6524 0.4995 N 0 0 0 0 0 0 -2.4068 -0.8055 1.3427 C 0 0 0 0 0 0 -2.5911 -0.3009 2.4506 O 0 0 0 0 0 0 -3.3338 -1.7389 0.6523 C 0 0 0 0 0 0 -4.5845 -2.2363 1.0541 C 0 0 0 0 0 0 -5.2362 -3.1264 0.1660 C 0 0 0 0 0 0 -4.6382 -3.4903 -1.0706 C 0 0 0 0 0 0 -3.3750 -2.9723 -1.4469 C 0 0 0 0 0 0 -2.7558 -2.0913 -0.5451 C 0 0 0 0 0 0 -1.4525 -1.3882 -0.6326 C 0 0 0 0 0 0 -0.6273 -1.4848 -1.5421 O 0 0 0 0 0 0 -2.0658 6.1930 -0.0560 H 0 0 0 0 0 0 -0.6735 6.5058 1.0087 H 0 0 0 0 0 0 -0.8680 7.4065 -0.4902 H 0 0 0 0 0 0 1.0675 3.5608 -1.8890 H 0 0 0 0 0 0 1.1071 1.1756 -1.2539 H 0 0 0 0 0 0 -1.5739 2.0224 2.0273 H 0 0 0 0 0 0 -1.6253 4.3782 1.3930 H 0 0 0 0 0 0 0.6148 -0.3375 0.4014 H 0 0 0 0 0 0 -5.0228 -1.9487 1.9997 H 0 0 0 0 0 0 -6.2007 -3.5345 0.4330 H 0 0 0 0 0 0 -5.1537 -4.1718 -1.7324 H 0 0 0 0 0 0 -2.9039 -3.2383 -2.3830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02771218 > 46.2631 > 8.23271e-05 > 1 > ZINC02771218-933 $$$$ ZINC02772537 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2425 1.5107 0.0615 C 0 0 0 0 0 0 1.3423 2.9034 -0.1019 C 0 0 0 0 0 0 0.1766 3.6899 -0.1532 C 0 0 0 0 0 0 -1.1027 3.0988 -0.0362 C 0 0 0 0 0 0 -1.1967 1.6895 0.1125 C 0 0 0 0 0 0 -0.0237 0.9072 0.1662 C 0 0 0 0 0 0 -2.5408 0.9884 0.2294 C 0 0 0 0 0 0 -3.7054 1.8329 -0.2961 C 0 0 0 0 0 0 -3.6530 3.2497 0.2791 C 0 0 0 0 0 0 -2.3542 3.9814 -0.1076 C 0 0 1 0 0 0 -2.4462 4.2666 -1.1580 H 0 0 0 0 0 0 -2.2308 5.1822 0.7099 N 0 0 0 0 0 0 -1.9550 6.4216 0.2860 C 0 0 0 0 0 0 -1.8059 6.7155 -0.8991 O 0 0 0 0 0 0 -1.8297 7.4450 1.3838 C 0 0 0 0 0 0 -1.5102 8.7925 1.0776 C 0 0 0 0 0 0 -1.3870 9.7420 2.0370 N 0 0 0 0 0 0 -1.5853 9.3367 3.3117 C 0 0 0 0 0 0 -1.9044 7.9972 3.6269 C 0 0 0 0 0 0 -2.0291 7.0466 2.6716 N 0 0 0 0 0 0 2.1362 0.9050 0.1006 H 0 0 0 0 0 0 2.3127 3.3696 -0.1927 H 0 0 0 0 0 0 0.2741 4.7560 -0.2953 H 0 0 0 0 0 0 -0.0909 -0.1644 0.2869 H 0 0 0 0 0 0 -2.5058 0.0378 -0.3046 H 0 0 0 0 0 0 -2.7027 0.7495 1.2813 H 0 0 0 0 0 0 -3.6526 1.8876 -1.3844 H 0 0 0 0 0 0 -4.6546 1.3541 -0.0541 H 0 0 0 0 0 0 -4.5188 3.8274 -0.0472 H 0 0 0 0 0 0 -3.7244 3.1747 1.3652 H 0 0 0 0 0 0 -2.2923 5.0899 1.7140 H 0 0 0 0 0 0 -1.3509 9.1150 0.0584 H 0 0 0 0 0 0 -1.4896 10.0838 4.0859 H 0 0 0 0 0 0 -2.0599 7.6895 4.6505 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC02772537 > 10_R_12_4_9_11 > 28.1779 > 0.000107992 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC02772537-934 $$$$ ZINC02772538 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3875 2.7055 4.2323 C 0 0 0 0 0 0 -1.0926 3.0202 3.7846 C 0 0 0 0 0 0 -0.7219 2.7422 2.4558 C 0 0 0 0 0 0 -1.6353 2.1416 1.5587 C 0 0 0 0 0 0 -2.9469 1.8410 2.0132 C 0 0 0 0 0 0 -3.3108 2.1196 3.3477 C 0 0 0 0 0 0 -3.9822 1.2082 1.0971 C 0 0 0 0 0 0 -3.6528 1.3794 -0.3888 C 0 0 0 0 0 0 -2.2008 0.9894 -0.6726 C 0 0 0 0 0 0 -1.2050 1.8618 0.1141 C 0 0 2 0 0 0 -1.1788 2.8391 -0.3731 H 0 0 0 0 0 0 0.1160 1.2495 0.0398 N 0 0 0 0 0 0 1.2687 1.8541 -0.2732 C 0 0 0 0 0 0 1.3485 3.0405 -0.5880 O 0 0 0 0 0 0 2.4815 0.9639 -0.2021 C 0 0 0 0 0 0 3.7717 1.4832 -0.4799 C 0 0 0 0 0 0 4.8871 0.7150 -0.4250 N 0 0 0 0 0 0 4.7067 -0.5822 -0.0888 C 0 0 0 0 0 0 3.4258 -1.1090 0.1893 C 0 0 0 0 0 0 2.3097 -0.3453 0.1346 N 0 0 0 0 0 0 -2.6742 2.9185 5.2519 H 0 0 0 0 0 0 -0.3836 3.4794 4.4582 H 0 0 0 0 0 0 0.2722 3.0063 2.1270 H 0 0 0 0 0 0 -4.3053 1.8854 3.6993 H 0 0 0 0 0 0 -4.9651 1.6323 1.3070 H 0 0 0 0 0 0 -4.0415 0.1470 1.3426 H 0 0 0 0 0 0 -3.8054 2.4204 -0.6772 H 0 0 0 0 0 0 -4.3366 0.7848 -0.9951 H 0 0 0 0 0 0 -1.9896 1.0518 -1.7409 H 0 0 0 0 0 0 -2.0732 -0.0578 -0.3942 H 0 0 0 0 0 0 0.2140 0.2809 0.3092 H 0 0 0 0 0 0 3.9148 2.5205 -0.7475 H 0 0 0 0 0 0 5.5878 -1.2051 -0.0409 H 0 0 0 0 0 0 3.2986 -2.1478 0.4563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC02772538 > 10_S_12_4_9_11 > 28.1779 > 0.000138562 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC02772538-935 $$$$ ZINC02780041 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1131 1.0626 -0.4357 C 0 0 0 0 0 0 0.3276 -0.2143 -0.1719 C 0 0 0 0 0 0 0.1778 -1.1352 -1.2322 C 0 0 0 0 0 0 -0.5323 -2.3349 -1.0469 C 0 0 0 0 0 0 -1.1058 -2.6239 0.2030 C 0 0 0 0 0 0 -0.9639 -1.7132 1.2664 C 0 0 0 0 0 0 -0.2437 -0.5057 1.0994 C 0 0 0 0 0 0 -0.1294 0.4401 2.2663 C 0 0 0 0 0 0 -0.3085 1.6490 2.1289 O 0 0 0 0 0 0 0.2301 -0.1606 3.4131 N 0 0 0 0 0 0 0.4212 0.3933 4.7078 C 0 0 0 0 0 0 -0.0753 1.6581 5.1035 C 0 0 0 0 0 0 0.1412 2.1331 6.4119 C 0 0 0 0 0 0 0.8515 1.3523 7.3537 C 0 0 0 0 0 0 1.3349 0.0855 6.9577 C 0 0 0 0 0 0 1.1194 -0.3901 5.6499 C 0 0 0 0 0 0 1.0996 1.8241 8.7469 C 0 0 0 0 0 0 1.6975 1.1586 9.5910 O 0 0 0 0 0 0 0.5816 3.2047 9.1343 C 0 0 0 0 0 0 1.8778 1.2159 0.3262 H 0 0 0 0 0 0 1.6140 1.0328 -1.4035 H 0 0 0 0 0 0 0.4457 1.9251 -0.4325 H 0 0 0 0 0 0 0.6078 -0.9243 -2.2010 H 0 0 0 0 0 0 -0.6424 -3.0296 -1.8671 H 0 0 0 0 0 0 -1.6619 -3.5397 0.3429 H 0 0 0 0 0 0 -1.4318 -1.9428 2.2132 H 0 0 0 0 0 0 0.4355 -1.1409 3.3113 H 0 0 0 0 0 0 -0.6330 2.2833 4.4219 H 0 0 0 0 0 0 -0.2517 3.1048 6.6716 H 0 0 0 0 0 0 1.8781 -0.5301 7.6619 H 0 0 0 0 0 0 1.5040 -1.3627 5.3793 H 0 0 0 0 0 0 -0.5030 3.2436 9.0392 H 0 0 0 0 0 0 0.8441 3.4263 10.1686 H 0 0 0 0 0 0 1.0244 3.9689 8.4964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02780041 > 21.5667 > 5.56768e-05 > 1 > ZINC02780041-936 $$$$ ZINC02784929 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3356 -3.8356 -0.6131 C 0 0 0 0 0 0 1.1255 -3.9080 0.1265 O 0 0 0 0 0 0 0.2348 -2.8634 0.0205 C 0 0 0 0 0 0 -0.9308 -2.9395 0.8091 C 0 0 0 0 0 0 -1.8972 -1.9164 0.7700 C 0 0 0 0 0 0 -1.7005 -0.7950 -0.0602 C 0 0 0 0 0 0 -0.5463 -0.7152 -0.8654 C 0 0 0 0 0 0 0.4190 -1.7400 -0.8240 C 0 0 0 0 0 0 -2.6593 0.2419 -0.0814 N 0 0 0 0 0 0 -3.9921 0.0406 -0.3982 C 0 0 0 0 0 0 -4.6287 1.2476 -0.3772 C 0 0 0 0 0 0 -3.6632 2.2316 -0.0328 C 0 0 0 0 0 0 -2.4637 1.6037 0.1622 C 0 0 0 0 0 0 -1.2085 2.1743 0.5599 C 0 0 0 0 0 0 -0.2906 1.7561 1.4541 C 0 0 0 0 0 0 0.9695 2.4022 1.7251 C 0 0 0 0 0 0 1.4658 3.4056 1.2196 O 0 0 0 0 0 0 1.5154 1.6445 2.6762 N 0 0 0 0 0 0 0.7499 0.6106 3.0327 C 0 0 0 0 0 0 1.0167 -0.2354 3.8767 O 0 0 0 0 0 0 -0.3583 0.6735 2.3016 N 0 0 0 0 0 0 2.1456 -3.8162 -1.6871 H 0 0 0 0 0 0 2.9227 -2.9600 -0.3329 H 0 0 0 0 0 0 2.9394 -4.7180 -0.4017 H 0 0 0 0 0 0 -1.0799 -3.7935 1.4538 H 0 0 0 0 0 0 -2.7820 -1.9892 1.3855 H 0 0 0 0 0 0 -0.3981 0.1379 -1.5113 H 0 0 0 0 0 0 1.2916 -1.6406 -1.4508 H 0 0 0 0 0 0 -4.3627 -0.9487 -0.6270 H 0 0 0 0 0 0 -5.6760 1.4077 -0.5909 H 0 0 0 0 0 0 -3.8346 3.2930 0.0764 H 0 0 0 0 0 0 -0.9525 3.0679 0.0062 H 0 0 0 0 0 0 2.4142 1.8304 3.0855 H 0 0 0 0 0 0 -1.1297 0.0265 2.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC02784929 > -9.50517 > 0.000145542 > 1 > ZINC02784929-937 $$$$ ZINC02787899 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.1085 1.7083 0.6679 C 0 0 0 0 0 0 -5.8635 2.5317 0.3843 C 0 0 0 0 0 0 -5.9970 3.9314 0.2830 C 0 0 0 0 0 0 -4.8749 4.7366 0.0294 C 0 0 0 0 0 0 -3.6081 4.1497 -0.1258 C 0 0 0 0 0 0 -3.4521 2.7461 -0.0345 C 0 0 0 0 0 0 -4.5865 1.9307 0.2233 C 0 0 0 0 0 0 -4.4099 0.4175 0.3238 C 0 0 0 0 0 0 -2.1897 2.1047 -0.1693 N 0 0 0 0 0 0 -0.9962 2.5628 -0.5690 C 0 0 0 0 0 0 -0.7367 3.7167 -0.9088 O 0 0 0 0 0 0 0.0345 1.4807 -0.5641 C 0 0 0 0 0 0 1.3874 1.6983 -0.9288 C 0 0 0 0 0 0 2.0114 0.4956 -0.8027 C 0 0 0 0 0 0 3.2734 0.0901 -1.0051 N 0 0 0 0 0 0 3.5360 -1.1910 -0.7771 C 0 0 0 0 0 0 2.5769 -2.1365 -0.3404 C 0 0 0 0 0 0 1.2835 -1.7079 -0.1361 C 0 0 0 0 0 0 1.0086 -0.3961 -0.3682 N 0 0 0 0 0 0 -0.2046 0.2238 -0.2261 N 0 0 0 0 0 0 -7.3164 1.0319 -0.1615 H 0 0 0 0 0 0 -6.9819 1.1227 1.5787 H 0 0 0 0 0 0 -7.9845 2.3430 0.8041 H 0 0 0 0 0 0 -6.9634 4.3998 0.4020 H 0 0 0 0 0 0 -4.9828 5.8088 -0.0435 H 0 0 0 0 0 0 -2.7703 4.8048 -0.3089 H 0 0 0 0 0 0 -3.8006 0.1702 1.1935 H 0 0 0 0 0 0 -5.3460 -0.1289 0.4148 H 0 0 0 0 0 0 -3.9093 0.0356 -0.5665 H 0 0 0 0 0 0 -2.1429 1.1153 0.0298 H 0 0 0 0 0 0 1.8130 2.6387 -1.2406 H 0 0 0 0 0 0 4.5624 -1.5040 -0.9454 H 0 0 0 0 0 0 2.8545 -3.1725 -0.1711 H 0 0 0 0 0 0 0.4656 -2.3368 0.1964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 M END > ZINC02787899 > -23.361 > 0.000101019 > 1 > ZINC02787899-938 $$$$ ZINC02788147 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5535 2.4561 0.2648 C 0 0 0 0 0 0 2.4062 1.4684 0.1514 C 0 0 0 0 0 0 2.6534 0.1763 -0.3551 C 0 0 0 0 0 0 1.6094 -0.7599 -0.4714 C 0 0 0 0 0 0 0.2951 -0.4135 -0.0798 C 0 0 0 0 0 0 0.0517 0.8807 0.4266 C 0 0 0 0 0 0 1.0950 1.8231 0.5453 C 0 0 0 0 0 0 0.7923 3.2057 1.0951 C 0 0 0 0 0 0 -0.8166 -1.2941 -0.1627 N 0 0 0 0 0 0 -0.9099 -2.5605 -0.5903 C 0 0 0 0 0 0 0.0131 -3.2501 -1.0228 O 0 0 0 0 0 0 -2.3086 -3.0761 -0.4856 C 0 0 0 0 0 0 -2.6811 -4.3886 -0.8723 C 0 0 0 0 0 0 -4.0170 -4.4886 -0.6338 C 0 0 0 0 0 0 -4.9082 -5.4767 -0.7997 N 0 0 0 0 0 0 -6.1628 -5.2181 -0.4514 C 0 0 0 0 0 0 -6.6055 -3.9809 0.0759 C 0 0 0 0 0 0 -5.6806 -2.9734 0.2418 C 0 0 0 0 0 0 -4.3934 -3.2328 -0.1136 N 0 0 0 0 0 0 -3.3312 -2.3723 -0.0277 N 0 0 0 0 0 0 3.3555 3.3423 -0.3384 H 0 0 0 0 0 0 3.6915 2.7638 1.3014 H 0 0 0 0 0 0 4.4905 2.0193 -0.0814 H 0 0 0 0 0 0 3.6494 -0.1097 -0.6602 H 0 0 0 0 0 0 1.8481 -1.7360 -0.8647 H 0 0 0 0 0 0 -0.9477 1.1574 0.7291 H 0 0 0 0 0 0 1.3740 3.3928 1.9980 H 0 0 0 0 0 0 1.0380 3.9711 0.3587 H 0 0 0 0 0 0 -0.2623 3.3133 1.3492 H 0 0 0 0 0 0 -1.7180 -0.9528 0.1425 H 0 0 0 0 0 0 -2.0192 -5.1397 -1.2729 H 0 0 0 0 0 0 -6.8725 -6.0282 -0.5917 H 0 0 0 0 0 0 -7.6474 -3.8309 0.3423 H 0 0 0 0 0 0 -5.8993 -1.9870 0.6346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 M END > ZINC02788147 > -22.3904 > 4.73921e-05 > 1 > ZINC02788147-939 $$$$ ZINC02788489 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.0483 11.1108 0.5269 C 0 0 0 0 0 0 -6.0263 9.9968 0.4245 C 0 0 0 0 0 0 -6.3834 8.6671 0.7254 C 0 0 0 0 0 0 -5.4261 7.6390 0.6271 C 0 0 0 0 0 0 -4.1024 7.9238 0.2280 C 0 0 0 0 0 0 -3.7501 9.2629 -0.0731 C 0 0 0 0 0 0 -4.7073 10.2909 0.0251 C 0 0 0 0 0 0 -4.3580 11.5668 -0.2654 F 0 0 0 0 0 0 -3.2008 6.8266 0.1553 N 0 0 0 0 0 0 -1.9056 6.7716 -0.1838 C 0 0 0 0 0 0 -1.2058 7.7260 -0.5188 O 0 0 0 0 0 0 -1.3747 5.3769 -0.1111 C 0 0 0 0 0 0 -0.0320 5.0418 -0.4197 C 0 0 0 0 0 0 0.0729 3.6969 -0.2405 C 0 0 0 0 0 0 1.0851 2.8284 -0.3781 N 0 0 0 0 0 0 0.8235 1.5545 -0.1114 C 0 0 0 0 0 0 -0.4407 1.0697 0.3026 C 0 0 0 0 0 0 -1.4729 1.9716 0.4404 C 0 0 0 0 0 0 -1.2105 3.2785 0.1685 N 0 0 0 0 0 0 -2.0926 4.3240 0.2439 N 0 0 0 0 0 0 -7.1687 11.5993 -0.4405 H 0 0 0 0 0 0 -8.0215 10.7375 0.8456 H 0 0 0 0 0 0 -6.7160 11.8595 1.2465 H 0 0 0 0 0 0 -7.3914 8.4291 1.0326 H 0 0 0 0 0 0 -5.7210 6.6263 0.8624 H 0 0 0 0 0 0 -2.7538 9.5374 -0.3828 H 0 0 0 0 0 0 -3.5457 5.9049 0.3900 H 0 0 0 0 0 0 0.7352 5.7322 -0.7321 H 0 0 0 0 0 0 1.6534 0.8635 -0.2276 H 0 0 0 0 0 0 -0.5916 0.0138 0.5059 H 0 0 0 0 0 0 -2.4810 1.7199 0.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC02788489 > -19.0039 > 8.33522e-05 > 1 > ZINC02788489-940 $$$$ ZINC02803738 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.6459 3.1295 -1.4408 C 0 0 0 0 0 0 5.9385 2.9531 -0.0886 C 0 0 1 0 0 0 5.5307 3.9205 0.2080 H 0 0 0 0 0 0 4.7994 1.9527 -0.1893 C 0 0 0 0 0 0 5.0668 0.5849 -0.4171 C 0 0 0 0 0 0 4.0087 -0.3406 -0.4995 C 0 0 0 0 0 0 2.6777 0.0958 -0.3540 C 0 0 0 0 0 0 2.4008 1.4608 -0.1292 C 0 0 0 0 0 0 3.4638 2.3856 -0.0488 C 0 0 0 0 0 0 1.0664 1.9008 0.0176 N 0 0 0 0 0 0 0.0674 1.2414 0.7153 C 0 0 0 0 0 0 -1.0773 1.9829 0.6280 C 0 0 0 0 0 0 -0.7825 3.1374 -0.1485 C 0 0 0 0 0 0 0.5334 3.0655 -0.5106 C 0 0 0 0 0 0 6.8980 2.5338 0.9293 N 0 0 1 0 0 0 7.7833 3.6495 1.8763 S 0 0 0 0 0 0 8.7078 2.8645 2.7011 O 0 0 0 0 0 0 8.2670 4.7121 0.9874 O 0 0 0 0 0 0 6.5221 4.3564 2.9790 C 0 0 0 0 0 0 5.9435 3.4570 -2.2077 H 0 0 0 0 0 0 7.4358 3.8788 -1.3822 H 0 0 0 0 0 0 7.1004 2.1998 -1.7834 H 0 0 0 0 0 0 6.0858 0.2433 -0.5348 H 0 0 0 0 0 0 4.2171 -1.3857 -0.6784 H 0 0 0 0 0 0 1.8696 -0.6173 -0.4270 H 0 0 0 0 0 0 3.2491 3.4284 0.1321 H 0 0 0 0 0 0 0.2638 0.3051 1.2178 H 0 0 0 0 0 0 -2.0265 1.7232 1.0749 H 0 0 0 0 0 0 -1.4625 3.9338 -0.4155 H 0 0 0 0 0 0 1.1376 3.7354 -1.1053 H 0 0 0 0 0 0 6.7421 1.6301 1.3714 H 0 0 0 0 0 0 6.0510 3.5593 3.5493 H 0 0 0 0 0 0 7.0243 5.0413 3.6602 H 0 0 0 0 0 0 5.7880 4.9047 2.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02803738 > 2_S_15_4_1_3 > -57.5865 > 0.000115209 > 1 > 2_S_15_4_1_3 > 15_S_16_2_31 > 2_S_15_4_1_3 > 15_S_16_2_31 > ZINC02803738-941 $$$$ ZINC02847541 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.6713 0.4793 -0.7901 C 0 0 0 0 0 0 1.4371 1.2588 -0.3706 C 0 0 0 0 0 0 0.1781 0.6222 -0.3989 C 0 0 0 0 0 0 -0.9833 1.3197 -0.0171 C 0 0 0 0 0 0 -0.8949 2.6614 0.3962 C 0 0 0 0 0 0 0.3554 3.3061 0.4284 C 0 0 0 0 0 0 1.5274 2.6128 0.0474 C 0 0 0 0 0 0 2.7836 3.2938 0.0913 N 0 0 0 0 0 0 3.1919 3.9764 -1.0177 C 0 0 0 0 0 0 2.4963 3.9852 -2.0408 O 0 0 0 0 0 0 4.4758 4.7033 -0.9477 C 0 0 0 0 0 0 4.8703 5.4346 -2.0254 C 0 0 0 0 0 0 6.0176 6.3374 -2.2323 C 0 0 0 0 0 0 6.6351 7.2257 -1.3075 C 0 0 0 0 0 0 7.6479 7.8262 -2.0023 C 0 0 0 0 0 0 7.6909 7.3765 -3.2894 O 0 0 0 0 0 0 6.6863 6.4661 -3.4161 C 0 0 0 0 0 0 5.2551 4.5433 0.2924 C 0 0 0 0 0 0 6.3851 4.9774 0.4984 O 0 0 0 0 0 0 4.6789 3.8479 1.2764 N 0 0 0 0 0 0 3.4943 3.2315 1.2478 C 0 0 0 0 0 0 3.1139 2.6345 2.2529 O 0 0 0 0 0 0 3.1571 0.9631 -1.6375 H 0 0 0 0 0 0 3.3819 0.4184 0.0344 H 0 0 0 0 0 0 2.4173 -0.5382 -1.0876 H 0 0 0 0 0 0 0.0946 -0.4075 -0.7146 H 0 0 0 0 0 0 -1.9432 0.8243 -0.0421 H 0 0 0 0 0 0 -1.7863 3.1968 0.6887 H 0 0 0 0 0 0 0.4099 4.3366 0.7473 H 0 0 0 0 0 0 4.2064 5.4435 -2.8789 H 0 0 0 0 0 0 6.3843 7.4079 -0.2728 H 0 0 0 0 0 0 8.3969 8.5621 -1.7472 H 0 0 0 0 0 0 6.5910 6.0136 -4.3928 H 0 0 0 0 0 0 5.2042 3.7618 2.1315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC02847541 > -5.47636 > 9.91559e-05 > 1 > ZINC02847541-942 $$$$ ZINC02847679 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8806 5.0525 2.1154 C 0 0 0 0 0 0 -4.3469 4.5476 0.7907 C 0 0 0 0 0 0 -5.0740 4.7686 -0.3969 C 0 0 0 0 0 0 -4.5745 4.3030 -1.6283 C 0 0 0 0 0 0 -3.3467 3.6162 -1.6790 C 0 0 0 0 0 0 -2.6115 3.3919 -0.4930 C 0 0 0 0 0 0 -3.1164 3.8611 0.7414 C 0 0 0 0 0 0 -1.3656 2.6960 -0.5407 N 0 0 0 0 0 0 -0.2133 3.4270 -0.5602 C 0 0 0 0 0 0 -0.2540 4.6634 -0.5452 O 0 0 0 0 0 0 1.0693 2.6943 -0.5846 C 0 0 0 0 0 0 2.2279 3.4070 -0.5425 C 0 0 0 0 0 0 3.6374 2.9844 -0.4482 C 0 0 0 0 0 0 4.1967 1.8884 0.2670 C 0 0 0 0 0 0 5.5409 1.9447 0.0239 C 0 0 0 0 0 0 5.8477 3.0016 -0.7821 O 0 0 0 0 0 0 4.6725 3.6296 -1.0625 C 0 0 0 0 0 0 0.9864 1.2272 -0.6919 C 0 0 0 0 0 0 1.9326 0.4568 -0.8298 O 0 0 0 0 0 0 -0.2364 0.6916 -0.6477 N 0 0 0 0 0 0 -1.4026 1.3381 -0.5678 C 0 0 0 0 0 0 -2.4415 0.6818 -0.5301 O 0 0 0 0 0 0 -4.4502 6.0271 2.3466 H 0 0 0 0 0 0 -5.9659 5.1538 2.0880 H 0 0 0 0 0 0 -4.6283 4.3642 2.9225 H 0 0 0 0 0 0 -6.0166 5.2965 -0.3696 H 0 0 0 0 0 0 -5.1346 4.4732 -2.5361 H 0 0 0 0 0 0 -2.9747 3.2630 -2.6296 H 0 0 0 0 0 0 -2.5578 3.6975 1.6514 H 0 0 0 0 0 0 2.1374 4.4831 -0.4878 H 0 0 0 0 0 0 3.6954 1.1511 0.8769 H 0 0 0 0 0 0 6.3831 1.3416 0.3316 H 0 0 0 0 0 0 4.7514 4.4979 -1.7010 H 0 0 0 0 0 0 -0.2876 -0.3131 -0.6978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC02847679 > -2.20673 > 0.000127495 > 1 > ZINC02847679-943 $$$$ ZINC02861762 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9419 5.7957 0.4641 C 0 0 0 0 0 0 0.1605 5.4673 0.3657 S 0 0 0 0 0 0 -0.0266 3.7379 0.0157 C 0 0 0 0 0 0 -1.2825 3.1262 -0.2201 C 0 0 0 0 0 0 -1.2825 1.7364 -0.4471 C 0 0 0 0 0 0 -0.0712 1.0242 -0.4055 C 0 0 0 0 0 0 1.1253 1.7224 -0.1514 C 0 0 0 0 0 0 1.1360 3.0545 0.0568 N 0 0 0 0 0 0 2.4402 1.0458 -0.0922 C 0 0 0 0 0 0 2.5530 -0.2933 0.3508 C 0 0 0 0 0 0 3.8031 -0.9420 0.3983 C 0 0 0 0 0 0 4.9663 -0.2585 0.0003 C 0 0 0 0 0 0 4.8754 1.0735 -0.4423 C 0 0 0 0 0 0 3.6225 1.7162 -0.4867 C 0 0 0 0 0 0 -2.5680 3.8959 -0.3031 C 0 0 0 0 0 0 -2.7136 4.8531 -1.0512 O 0 0 0 0 0 0 -3.5659 3.4680 0.4641 N 0 0 0 0 0 0 2.1213 6.8530 0.6555 H 0 0 0 0 0 0 2.3912 5.2140 1.2692 H 0 0 0 0 0 0 2.4274 5.5231 -0.4730 H 0 0 0 0 0 0 -2.2045 1.2163 -0.6629 H 0 0 0 0 0 0 -0.0620 -0.0390 -0.5924 H 0 0 0 0 0 0 1.6737 -0.8314 0.6711 H 0 0 0 0 0 0 3.8695 -1.9639 0.7430 H 0 0 0 0 0 0 5.9263 -0.7533 0.0364 H 0 0 0 0 0 0 5.7651 1.6047 -0.7481 H 0 0 0 0 0 0 3.5646 2.7394 -0.8300 H 0 0 0 0 0 0 -3.4381 2.7117 1.1146 H 0 0 0 0 0 0 -4.4305 3.9846 0.4191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC02861762 > -34.0863 > 0.000160911 > 1 > ZINC02861762-944 $$$$ ZINC02869434 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9714 -1.2798 -5.4929 C 0 0 0 0 0 0 2.9849 -0.9218 -4.3986 C 0 0 0 0 0 0 1.6816 -1.2988 -4.4038 C 0 0 0 0 0 0 0.7554 -0.9257 -3.3183 C 0 0 0 0 0 0 -0.4297 -1.2411 -3.2899 O 0 0 0 0 0 0 1.2935 -0.1905 -2.3204 N 0 0 0 0 0 0 0.6875 0.1199 -1.5739 H 0 0 0 0 0 0 2.5925 0.1949 -2.2909 C 0 0 0 0 0 0 3.4435 -0.1431 -3.2885 C 0 0 0 0 0 0 4.6712 0.4447 -2.8713 C 0 0 0 0 0 0 4.5480 1.0773 -1.7027 N 0 0 0 0 0 0 3.2497 0.9367 -1.3306 N 0 0 0 0 0 0 2.8092 1.4906 -0.0560 C 0 0 0 0 0 0 1.3109 1.7395 -0.0042 C 0 0 0 0 0 0 0.4704 0.8690 0.7227 C 0 0 0 0 0 0 -0.9224 1.0761 0.7307 C 0 0 0 0 0 0 -1.4787 2.1550 0.0172 C 0 0 0 0 0 0 -0.6421 3.0301 -0.7019 C 0 0 0 0 0 0 0.7507 2.8240 -0.7117 C 0 0 0 0 0 0 4.7989 -1.8608 -5.0847 H 0 0 0 0 0 0 3.4961 -1.8719 -6.2758 H 0 0 0 0 0 0 4.3765 -0.3768 -5.9508 H 0 0 0 0 0 0 1.2939 -1.8879 -5.2217 H 0 0 0 0 0 0 5.6324 0.4279 -3.3643 H 0 0 0 0 0 0 3.3347 2.4304 0.1197 H 0 0 0 0 0 0 3.1104 0.8058 0.7373 H 0 0 0 0 0 0 0.8865 0.0346 1.2700 H 0 0 0 0 0 0 -1.5662 0.4064 1.2831 H 0 0 0 0 0 0 -2.5480 2.3121 0.0223 H 0 0 0 0 0 0 -1.0701 3.8582 -1.2488 H 0 0 0 0 0 0 1.3871 3.4938 -1.2735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02869434 > 9.60933 > 0.000171531 > 1 > ZINC02869434-945 $$$$ ZINC02869434 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7086 -0.9082 -5.7898 C 0 0 0 0 0 0 3.0719 -1.0757 -4.4250 C 0 0 0 0 0 0 2.2988 -2.2148 -4.1188 C 0 0 0 0 0 0 1.7226 -2.3374 -2.8386 C 0 0 0 0 0 0 0.9812 -3.4389 -2.5569 O 0 0 0 0 0 0 1.8582 -1.4285 -1.8596 N 0 0 0 0 0 0 0.9015 -4.0246 -3.2891 H 0 0 0 0 0 0 2.6068 -0.3401 -2.1930 C 0 0 0 0 0 0 3.2446 -0.0896 -3.4326 C 0 0 0 0 0 0 3.9039 1.1719 -3.2681 C 0 0 0 0 0 0 3.7123 1.6651 -2.0673 N 0 0 0 0 0 0 2.9258 0.7622 -1.4143 N 0 0 0 0 0 0 2.5162 1.0368 -0.0506 C 0 0 0 0 0 0 1.1949 1.7847 -0.0181 C 0 0 0 0 0 0 -0.0214 1.0701 -0.0393 C 0 0 0 0 0 0 -1.2482 1.7613 -0.0124 C 0 0 0 0 0 0 -1.2632 3.1690 0.0342 C 0 0 0 0 0 0 -0.0506 3.8854 0.0502 C 0 0 0 0 0 0 1.1767 3.1946 0.0230 C 0 0 0 0 0 0 4.7949 -0.9497 -5.7066 H 0 0 0 0 0 0 3.3891 -1.6895 -6.4796 H 0 0 0 0 0 0 3.4341 0.0554 -6.2202 H 0 0 0 0 0 0 2.1556 -2.9816 -4.8656 H 0 0 0 0 0 0 4.5019 1.7216 -3.9803 H 0 0 0 0 0 0 3.2944 1.6109 0.4535 H 0 0 0 0 0 0 2.4219 0.0905 0.4838 H 0 0 0 0 0 0 -0.0144 -0.0107 -0.0844 H 0 0 0 0 0 0 -2.1770 1.2100 -0.0305 H 0 0 0 0 0 0 -2.2044 3.6988 0.0535 H 0 0 0 0 0 0 -0.0609 4.9652 0.0800 H 0 0 0 0 0 0 2.1052 3.7476 0.0254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02869434 > -31.7816 > 6.99125e-05 > 1 > ZINC02869434-946 $$$$ ZINC02869434 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7086 -0.9082 -5.7898 C 0 0 0 0 0 0 3.0719 -1.0757 -4.4250 C 0 0 0 0 0 0 2.2988 -2.2148 -4.1188 C 0 0 0 0 0 0 1.7226 -2.3374 -2.8386 C 0 0 0 0 0 0 0.9812 -3.4389 -2.5569 O 0 0 0 0 0 0 1.8582 -1.4285 -1.8596 N 0 0 0 0 0 0 0.9015 -4.0246 -3.2891 H 0 0 0 0 0 0 2.6068 -0.3401 -2.1930 C 0 0 0 0 0 0 3.2446 -0.0896 -3.4326 C 0 0 0 0 0 0 3.9039 1.1719 -3.2681 C 0 0 0 0 0 0 3.7123 1.6651 -2.0673 N 0 0 0 0 0 0 2.9258 0.7622 -1.4143 N 0 0 0 0 0 0 2.5162 1.0368 -0.0506 C 0 0 0 0 0 0 1.1949 1.7847 -0.0181 C 0 0 0 0 0 0 -0.0214 1.0701 -0.0393 C 0 0 0 0 0 0 -1.2482 1.7613 -0.0124 C 0 0 0 0 0 0 -1.2632 3.1690 0.0342 C 0 0 0 0 0 0 -0.0506 3.8854 0.0502 C 0 0 0 0 0 0 1.1767 3.1946 0.0230 C 0 0 0 0 0 0 4.7949 -0.9497 -5.7066 H 0 0 0 0 0 0 3.3891 -1.6895 -6.4796 H 0 0 0 0 0 0 3.4341 0.0554 -6.2202 H 0 0 0 0 0 0 2.1556 -2.9816 -4.8656 H 0 0 0 0 0 0 4.5019 1.7216 -3.9803 H 0 0 0 0 0 0 3.2944 1.6109 0.4535 H 0 0 0 0 0 0 2.4219 0.0905 0.4838 H 0 0 0 0 0 0 -0.0144 -0.0107 -0.0844 H 0 0 0 0 0 0 -2.1770 1.2100 -0.0305 H 0 0 0 0 0 0 -2.2044 3.6988 0.0535 H 0 0 0 0 0 0 -0.0609 4.9652 0.0800 H 0 0 0 0 0 0 2.1052 3.7476 0.0254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02869434 > -31.7816 > 6.99125e-05 > 1 > ZINC02869434-947 $$$$ ZINC02899970 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.1734 0.7044 1.2077 C 0 0 0 0 0 0 0.8918 1.3695 1.5211 N 0 0 0 0 0 0 -0.1524 1.1387 0.6754 C 0 0 0 0 0 0 -0.0097 0.3944 -0.3020 O 0 0 0 0 0 0 -1.4340 1.8078 0.9653 C 0 0 0 0 0 0 -2.4868 1.6067 0.1305 C 0 0 0 0 0 0 -3.8384 2.1983 0.1609 C 0 0 0 0 0 0 -3.9861 3.5990 0.0511 C 0 0 0 0 0 0 -5.2618 4.1907 0.0395 C 0 0 0 0 0 0 -6.4104 3.3849 0.1228 C 0 0 0 0 0 0 -6.2849 1.9847 0.2146 C 0 0 0 0 0 0 -4.9986 1.3817 0.2302 C 0 0 0 0 0 0 -4.9078 -0.0287 0.3217 C 0 0 0 0 0 0 -6.0705 -0.8198 0.3948 C 0 0 0 0 0 0 -7.3393 -0.2130 0.3790 C 0 0 0 0 0 0 -7.4458 1.1871 0.2896 C 0 0 0 0 0 0 -1.4898 2.6341 2.1831 C 0 0 0 0 0 0 -2.4797 3.2259 2.6056 O 0 0 0 0 0 0 -0.3580 2.7408 2.8853 N 0 0 0 0 0 0 0.8177 2.1640 2.6212 C 0 0 0 0 0 0 1.7635 2.3728 3.3771 O 0 0 0 0 0 0 2.5235 1.0010 0.2176 H 0 0 0 0 0 0 2.9853 0.9220 1.9032 H 0 0 0 0 0 0 2.0473 -0.3795 1.2039 H 0 0 0 0 0 0 -2.3327 0.9724 -0.7316 H 0 0 0 0 0 0 -3.1142 4.2326 -0.0166 H 0 0 0 0 0 0 -5.3587 5.2641 -0.0328 H 0 0 0 0 0 0 -7.3869 3.8468 0.1137 H 0 0 0 0 0 0 -3.9499 -0.5258 0.3400 H 0 0 0 0 0 0 -5.9878 -1.8948 0.4646 H 0 0 0 0 0 0 -8.2309 -0.8204 0.4361 H 0 0 0 0 0 0 -8.4237 1.6458 0.2784 H 0 0 0 0 0 0 -0.3976 3.3142 3.7125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 M END > ZINC02899970 > -15.2745 > 9.63211e-05 > 1 > ZINC02899970-948 $$$$ ZINC02907214 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 11.3167 3.7551 -0.9056 C 0 0 0 0 0 0 9.8166 3.6066 -0.7573 C 0 0 0 0 0 0 9.0353 4.6964 -0.3253 C 0 0 0 0 0 0 7.6414 4.5560 -0.1829 C 0 0 0 0 0 0 7.0103 3.3214 -0.4646 C 0 0 0 0 0 0 7.8025 2.2329 -0.8994 C 0 0 0 0 0 0 9.1961 2.3744 -1.0421 C 0 0 0 0 0 0 5.5952 3.2072 -0.3368 N 0 0 0 0 0 0 4.8459 2.1389 -0.0100 C 0 0 0 0 0 0 5.2641 1.0089 0.2459 O 0 0 0 0 0 0 3.4627 2.5838 -0.0053 C 0 0 0 0 0 0 2.4137 1.7760 0.2760 C 0 0 0 0 0 0 1.0016 1.9837 0.4161 C 0 0 0 0 0 0 0.0249 1.0806 0.0824 C 0 0 0 0 0 0 -1.2935 1.5619 0.3355 C 0 0 0 0 0 0 -1.3043 2.8272 0.8609 C 0 0 0 0 0 0 0.3088 3.4556 1.0553 S 0 0 0 0 0 0 3.4800 3.9848 -0.3895 C 0 0 0 0 0 0 2.5580 4.7677 -0.5959 O 0 0 0 0 0 0 4.7603 4.2993 -0.5375 N 0 0 0 0 0 0 11.8150 3.4864 0.0262 H 0 0 0 0 0 0 11.6958 3.1074 -1.6967 H 0 0 0 0 0 0 11.5853 4.7819 -1.1555 H 0 0 0 0 0 0 9.5028 5.6435 -0.0966 H 0 0 0 0 0 0 7.0701 5.4043 0.1634 H 0 0 0 0 0 0 7.3522 1.2785 -1.1318 H 0 0 0 0 0 0 9.7846 1.5298 -1.3711 H 0 0 0 0 0 0 2.6891 0.7581 0.5153 H 0 0 0 0 0 0 0.2081 0.1002 -0.3328 H 0 0 0 0 0 0 -2.1732 0.9710 0.1245 H 0 0 0 0 0 0 -2.1529 3.4333 1.1424 H 0 0 0 0 0 0 5.1893 5.1401 -0.8868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC02907214 > 15.3289 > 0.000119249 > 1 > ZINC02907214-949 $$$$ ZINC02974614 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.8427 4.9590 -0.9174 C 0 0 0 0 0 0 -3.6119 5.8193 -0.6085 C 0 0 0 0 0 0 -2.6150 5.0797 0.2405 C 0 0 0 0 0 0 -1.5476 4.2106 -0.1404 C 0 0 0 0 0 0 -1.0387 3.8135 1.0550 C 0 0 0 0 0 0 -1.6874 4.3818 2.0971 O 0 0 0 0 0 0 -2.7085 5.1770 1.5607 N 0 0 0 0 0 0 0.1059 2.8938 1.2786 C 0 0 0 0 0 0 0.4208 2.0815 -0.0078 C 0 0 1 0 0 0 -0.2055 1.1895 0.0364 H 0 0 0 0 0 0 -0.0571 2.7419 -1.3102 C 0 0 0 0 0 0 -0.9988 3.7134 -1.3734 C 0 0 0 0 0 0 -1.4418 4.3094 -2.5445 N 0 0 0 0 0 0 -0.7900 3.9599 -3.7373 O 0 0 0 0 0 0 1.8597 1.5890 -0.0418 C 0 0 0 0 0 0 2.8817 2.4082 -0.5693 C 0 0 0 0 0 0 4.2149 1.9547 -0.5905 C 0 0 0 0 0 0 4.5343 0.6814 -0.0814 C 0 0 0 0 0 0 3.5197 -0.1376 0.4503 C 0 0 0 0 0 0 2.1861 0.3152 0.4715 C 0 0 0 0 0 0 -4.5625 4.0542 -1.4578 H 0 0 0 0 0 0 -5.3443 4.6554 0.0024 H 0 0 0 0 0 0 -5.5621 5.5066 -1.5259 H 0 0 0 0 0 0 -3.9318 6.7259 -0.0931 H 0 0 0 0 0 0 -3.1504 6.1581 -1.5339 H 0 0 0 0 0 0 -0.0790 2.2324 2.1249 H 0 0 0 0 0 0 0.9701 3.5031 1.5438 H 0 0 0 0 0 0 0.3882 2.3541 -2.2154 H 0 0 0 0 0 0 -1.8133 5.2509 -2.5619 H 0 0 0 0 0 0 -1.3245 3.2924 -4.1457 H 0 0 0 0 0 0 2.6465 3.3885 -0.9596 H 0 0 0 0 0 0 4.9924 2.5851 -0.9972 H 0 0 0 0 0 0 5.5571 0.3339 -0.0976 H 0 0 0 0 0 0 3.7648 -1.1138 0.8428 H 0 0 0 0 0 0 1.4166 -0.3211 0.8843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02974614 > 9_S_15_11_8_10 > 10.1561 > 8.44948e-05 > 1 > 9_S_15_11_8_10 > 9_S_15_11_8_10 > ZINC02974614-950 $$$$ ZINC02990370 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3381 -4.2579 2.4561 C 0 0 0 0 0 0 -1.7336 -3.6369 1.1778 N 0 0 0 0 0 0 -3.0161 -3.2137 1.0197 C 0 0 0 0 0 0 -3.8894 -3.4377 1.8644 O 0 0 0 0 0 0 -3.4157 -2.3716 -0.2127 C 0 0 2 0 0 0 -4.3088 -2.8647 -0.5991 H 0 0 0 0 0 0 -2.3752 -2.6159 -1.3252 C 0 0 0 0 0 0 -2.6409 -2.3276 -2.4916 O 0 0 0 0 0 0 -1.1739 -3.1063 -1.0120 N 0 0 0 0 0 0 -0.7982 -3.5628 0.1902 C 0 0 0 0 0 0 0.3615 -3.9430 0.3416 O 0 0 0 0 0 0 -3.8459 -0.9139 0.0647 C 0 0 0 0 0 0 -5.1274 -0.5947 0.3171 C 0 0 0 0 0 0 -2.8803 0.0900 0.0045 N 0 0 0 0 0 0 -1.6496 0.0400 0.5567 C 0 0 0 0 0 0 -1.5116 -0.3372 1.9103 C 0 0 0 0 0 0 -0.2401 -0.4110 2.5064 C 0 0 0 0 0 0 0.9071 -0.0971 1.7561 C 0 0 0 0 0 0 0.7851 0.2947 0.4078 C 0 0 0 0 0 0 -0.4960 0.3699 -0.2003 C 0 0 0 0 0 0 -0.5880 0.7439 -1.5624 C 0 0 0 0 0 0 0.5715 1.0478 -2.3014 C 0 0 0 0 0 0 1.8361 0.9796 -1.6885 C 0 0 0 0 0 0 1.9427 0.6023 -0.3369 C 0 0 0 0 0 0 -0.3241 -3.9781 2.7476 H 0 0 0 0 0 0 -1.9761 -3.9690 3.2930 H 0 0 0 0 0 0 -1.3740 -5.3442 2.3695 H 0 0 0 0 0 0 -0.4863 -3.1393 -1.7466 H 0 0 0 0 0 0 -5.8958 -1.3548 0.3553 H 0 0 0 0 0 0 -5.4392 0.4245 0.4944 H 0 0 0 0 0 0 -3.2227 1.0368 -0.0963 H 0 0 0 0 0 0 -2.3852 -0.5778 2.5000 H 0 0 0 0 0 0 -0.1452 -0.7095 3.5403 H 0 0 0 0 0 0 1.8810 -0.1603 2.2203 H 0 0 0 0 0 0 -1.5469 0.7869 -2.0586 H 0 0 0 0 0 0 0.4889 1.3285 -3.3416 H 0 0 0 0 0 0 2.7255 1.2112 -2.2567 H 0 0 0 0 0 0 2.9187 0.5452 0.1232 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 10 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 7 1 0 0 0 5 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 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 20 2 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 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02990370 > 5_S_3_7_12_6 > 15.4678 > 6.01107e-05 > 1 > 5_S_3_7_12_6 > 5_S_3_7_12_6 > ZINC02990370-951 $$$$ ZINC03014886 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.0882 5.4586 0.6202 C 0 0 0 0 0 0 3.2081 4.2229 0.5152 C 0 0 0 0 0 0 3.6536 3.1141 0.7948 O 0 0 0 0 0 0 1.9529 4.4001 0.0762 N 0 0 0 0 0 0 0.9687 3.4572 0.0732 C 0 0 0 0 0 0 -0.3163 3.5043 0.5639 C 0 0 0 0 0 0 -0.9278 2.2846 0.3176 N 0 0 0 0 0 0 -1.8617 2.0240 0.6047 H 0 0 0 0 0 0 -0.0755 1.4947 -0.3236 C 0 0 0 0 0 0 1.0618 2.1825 -0.4981 N 0 3 0 0 0 0 2.1119 1.6018 -1.1920 C 0 0 0 0 0 0 1.9298 0.3186 -1.6600 C 0 0 0 0 0 0 0.6834 -0.3264 -1.4000 C 0 0 0 0 0 0 -0.3201 0.2561 -0.7441 N 0 0 0 0 0 0 2.9723 -0.2549 -2.3525 O 0 0 0 0 0 0 2.8413 -1.5993 -2.8014 C 0 0 0 0 0 0 -1.0524 4.5477 1.2754 C 0 0 0 0 0 0 -0.4122 5.3008 2.2832 C 0 0 0 0 0 0 -1.1158 6.3048 2.9764 C 0 0 0 0 0 0 -2.4641 6.5623 2.6650 C 0 0 0 0 0 0 -3.1092 5.8153 1.6614 C 0 0 0 0 0 0 -2.4067 4.8096 0.9690 C 0 0 0 0 0 0 3.6693 6.1718 1.3305 H 0 0 0 0 0 0 5.0858 5.1861 0.9675 H 0 0 0 0 0 0 4.1907 5.9465 -0.3492 H 0 0 0 0 0 0 1.6646 5.3661 -0.0241 H 0 0 0 0 0 0 3.0285 2.1621 -1.3387 H 0 0 0 0 0 0 0.4902 -1.3386 -1.7442 H 0 0 0 0 0 0 2.0271 -1.7064 -3.5195 H 0 0 0 0 0 0 3.7607 -1.9000 -3.3050 H 0 0 0 0 0 0 2.6855 -2.2883 -1.9700 H 0 0 0 0 0 0 0.6190 5.1069 2.5430 H 0 0 0 0 0 0 -0.6249 6.8771 3.7517 H 0 0 0 0 0 0 -3.0044 7.3334 3.1974 H 0 0 0 0 0 0 -4.1442 6.0194 1.4234 H 0 0 0 0 0 0 -2.9173 4.2577 0.1933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 10 1 M END > ZINC03014886 > -3.48971 > 6.45063e-05 > 1 > ZINC03014886-952 $$$$ ZINC03023742 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 4.6862 11.1323 -0.4752 C 0 0 0 0 0 0 4.9319 9.6750 -0.2301 C 0 0 0 0 0 0 6.1404 9.0304 0.1453 C 0 0 0 0 0 0 5.8052 7.7068 0.2344 C 0 0 0 0 0 0 4.4545 7.5983 -0.0832 N 0 0 0 0 0 0 3.9347 8.8234 -0.3629 N 0 0 0 0 0 0 3.6317 6.4336 -0.1419 C 0 0 0 0 0 0 2.3871 6.5367 0.3630 N 0 0 0 0 0 0 1.6924 5.3752 0.2418 C 0 0 0 0 0 0 2.2196 4.1920 -0.3315 C 0 0 0 0 0 0 1.1718 3.2046 -0.2623 C 0 0 0 0 0 0 1.0412 1.8501 -0.6474 C 0 0 0 0 0 0 -0.1604 1.1474 -0.4315 C 0 0 0 0 0 0 -1.2559 1.7901 0.1754 C 0 0 0 0 0 0 -1.1523 3.1375 0.5680 C 0 0 0 0 0 0 0.0493 3.8407 0.3527 C 0 0 0 0 0 0 0.3851 5.1597 0.6512 N 0 0 0 0 0 0 -0.2061 5.8531 1.0832 H 0 0 0 0 0 0 3.4743 4.1823 -0.7941 N 0 0 0 0 0 0 4.1749 5.3258 -0.6944 N 0 0 0 0 0 0 6.6724 6.5466 0.6080 C 0 0 0 0 0 0 3.9182 11.5162 0.1963 H 0 0 0 0 0 0 5.5911 11.7184 -0.3176 H 0 0 0 0 0 0 4.3508 11.3041 -1.4980 H 0 0 0 0 0 0 7.1081 9.4747 0.3249 H 0 0 0 0 0 0 1.8788 1.3524 -1.1145 H 0 0 0 0 0 0 -0.2407 0.1129 -0.7334 H 0 0 0 0 0 0 -2.1765 1.2486 0.3391 H 0 0 0 0 0 0 -1.9964 3.6261 1.0329 H 0 0 0 0 0 0 6.8931 5.9312 -0.2646 H 0 0 0 0 0 0 7.6202 6.8862 1.0252 H 0 0 0 0 0 0 6.1872 5.9164 1.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03023742 > 46.1711 > 5.71652e-05 > 1 > ZINC03023742-953 $$$$ ZINC03049730 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 10.4453 2.5143 -1.8789 C 0 0 0 0 0 0 10.1432 2.3162 -0.5168 C 0 0 0 0 0 0 8.9157 1.7319 -0.1473 C 0 0 0 0 0 0 7.9944 1.3533 -1.1418 C 0 0 0 0 0 0 8.2842 1.5609 -2.5005 C 0 0 0 0 0 0 9.5188 2.1345 -2.8710 C 0 0 0 0 0 0 7.3671 1.1850 -3.5057 N 0 0 0 0 0 0 6.0520 0.9294 -3.4043 C 0 0 0 0 0 0 5.4333 0.7153 -4.4442 O 0 0 0 0 0 0 5.4125 0.9604 -2.0813 C 0 0 0 0 0 0 4.0694 1.1236 -2.0184 C 0 0 0 0 0 0 3.3001 1.1555 -0.7873 C 0 0 0 0 0 0 3.7018 1.5178 0.3165 O 0 0 0 0 0 0 2.0340 0.7768 -1.0043 N 0 0 0 0 0 0 1.0070 0.7241 -0.0145 C 0 0 0 0 0 0 -0.4062 1.0590 -0.4431 C 0 0 0 0 0 0 -0.0365 -0.3664 -0.1360 C 0 0 0 0 0 0 6.4832 0.5941 -0.6937 S 0 0 0 0 0 0 11.3885 2.9593 -2.1627 H 0 0 0 0 0 0 10.8527 2.6078 0.2445 H 0 0 0 0 0 0 8.6808 1.5702 0.8948 H 0 0 0 0 0 0 9.7615 2.2947 -3.9115 H 0 0 0 0 0 0 7.7075 1.1815 -4.4527 H 0 0 0 0 0 0 3.5320 1.2824 -2.9432 H 0 0 0 0 0 0 1.7921 0.4909 -1.9391 H 0 0 0 0 0 0 1.2805 1.0128 1.0007 H 0 0 0 0 0 0 -0.5788 1.3217 -1.4851 H 0 0 0 0 0 0 -1.0354 1.5807 0.2758 H 0 0 0 0 0 0 -0.4186 -0.7966 0.7881 H 0 0 0 0 0 0 0.0390 -1.0592 -0.9720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03049730 > 9.34789 > 0.000117282 > 1 > ZINC03049730-954 $$$$ ZINC03086181 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.5574 2.9996 -1.8107 C 0 0 0 0 0 0 -2.7747 1.8712 -2.1718 O 0 0 0 0 0 0 -1.5222 1.7444 -1.6127 C 0 0 0 0 0 0 -0.9560 2.6664 -0.7010 C 0 0 0 0 0 0 0.3347 2.4549 -0.1787 C 0 0 0 0 0 0 1.0945 1.3148 -0.5403 C 0 0 0 0 0 0 0.5246 0.4082 -1.4667 C 0 0 0 0 0 0 -0.7656 0.6199 -1.9886 C 0 0 0 0 0 0 2.5187 1.0650 0.0060 C 0 0 1 0 0 0 2.6719 1.4178 1.5015 C 0 0 0 0 0 0 2.5862 2.5416 1.9967 O 0 0 0 0 0 0 2.9310 0.3080 2.1782 N 0 0 0 0 0 0 2.9947 -0.7564 1.3912 C 0 0 0 0 0 0 3.2238 -1.9044 1.7502 O 0 0 0 0 0 0 2.7739 -0.3654 0.1377 N 0 0 0 0 0 0 3.5923 1.7825 -0.8367 C 0 0 0 0 0 0 3.5548 3.1901 -0.9843 C 0 0 0 0 0 0 4.5194 3.8644 -1.7568 C 0 0 0 0 0 0 5.5387 3.1398 -2.3996 C 0 0 0 0 0 0 5.5903 1.7406 -2.2678 C 0 0 0 0 0 0 4.6252 1.0663 -1.4947 C 0 0 0 0 0 0 -3.7648 3.0148 -0.7399 H 0 0 0 0 0 0 -3.0692 3.9317 -2.0985 H 0 0 0 0 0 0 -4.5142 2.9549 -2.3307 H 0 0 0 0 0 0 -1.4903 3.5496 -0.3865 H 0 0 0 0 0 0 0.7279 3.1927 0.5047 H 0 0 0 0 0 0 1.0720 -0.4603 -1.7995 H 0 0 0 0 0 0 -1.1819 -0.0864 -2.6921 H 0 0 0 0 0 0 3.0733 0.2789 3.1724 H 0 0 0 0 0 0 2.7632 -0.9984 -0.6427 H 0 0 0 0 0 0 2.7842 3.7685 -0.4960 H 0 0 0 0 0 0 4.4763 4.9397 -1.8548 H 0 0 0 0 0 0 6.2794 3.6568 -2.9926 H 0 0 0 0 0 0 6.3727 1.1826 -2.7620 H 0 0 0 0 0 0 4.7008 -0.0079 -1.4204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03086181 > 9_S_15_10_6_16 > 2.80227 > 0.000166004 > 1 > 9_S_15_10_6_16 > 9_S_15_10_6_16 > ZINC03086181-955 $$$$ ZINC03095153 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -1.4601 1.4333 1.0632 C 0 0 0 0 0 0 -1.7262 0.0606 0.8380 O 0 0 0 0 0 0 -0.8752 -0.6574 0.1027 C 0 0 0 0 0 0 0.1765 -0.2206 -0.3692 O 0 0 0 0 0 0 -1.2334 -2.0730 -0.0004 C 0 0 0 0 0 0 -2.3886 -2.8354 0.1094 C 0 0 0 0 0 0 -1.9943 -4.1899 0.0371 C 0 0 0 0 0 0 -2.7690 -5.3466 0.1841 C 0 0 0 0 0 0 -2.1190 -6.5948 0.0469 C 0 0 0 0 0 0 -0.7389 -6.6526 -0.2291 C 0 0 0 0 0 0 -0.0071 -5.4554 -0.3554 C 0 0 0 0 0 0 -0.6407 -4.2347 -0.2137 C 0 0 0 0 0 0 -0.1946 -2.9570 -0.2574 N 0 0 0 0 0 0 0.7545 -2.6463 -0.4107 H 0 0 0 0 0 0 -4.2059 -5.1640 0.4916 C 0 0 0 0 0 0 -4.9424 -6.1287 0.7093 O 0 0 0 0 0 0 -4.7077 -3.7415 0.4986 C 0 0 0 0 0 0 -3.8429 -2.6183 0.2873 C 0 0 0 0 0 0 -4.4181 -1.3297 0.1956 C 0 0 0 0 0 0 -5.7993 -1.1352 0.3789 C 0 0 0 0 0 0 -6.6367 -2.2319 0.6389 C 0 0 0 0 0 0 -6.0933 -3.5276 0.6880 C 0 0 0 0 0 0 -2.2522 1.8699 1.6712 H 0 0 0 0 0 0 -0.5140 1.5645 1.5901 H 0 0 0 0 0 0 -1.4125 1.9801 0.1206 H 0 0 0 0 0 0 -2.6906 -7.5071 0.1570 H 0 0 0 0 0 0 -0.2456 -7.6092 -0.3350 H 0 0 0 0 0 0 1.0530 -5.4960 -0.5562 H 0 0 0 0 0 0 -3.8229 -0.4667 -0.0414 H 0 0 0 0 0 0 -6.2177 -0.1414 0.3115 H 0 0 0 0 0 0 -7.6981 -2.0840 0.7786 H 0 0 0 0 0 0 -6.7535 -4.3671 0.8584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03095153 > 12.6072 > 0.000157212 > 1 > ZINC03095153-956 $$$$ ZINC03104623 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0716 5.6374 -0.3813 C 0 0 0 0 0 0 -0.0829 4.1533 -0.0788 C 0 0 0 0 0 0 0.6359 3.2576 -0.8964 C 0 0 0 0 0 0 0.6279 1.8782 -0.6127 C 0 0 0 0 0 0 -0.1021 1.3840 0.4874 C 0 0 0 0 0 0 -0.8146 2.2820 1.3094 C 0 0 0 0 0 0 -0.8056 3.6615 1.0271 C 0 0 0 0 0 0 -0.1009 0.0634 0.7428 N 0 0 0 0 0 0 -1.2869 -0.6513 0.4855 N 0 0 0 0 0 0 -2.2912 -0.8383 1.3804 C 0 0 0 0 0 0 -2.3883 -0.4195 2.5342 O 0 0 0 0 0 0 -3.2915 -1.6855 0.6812 C 0 0 0 0 0 0 -4.5319 -2.1748 1.1232 C 0 0 0 0 0 0 -5.2682 -2.9719 0.2132 C 0 0 0 0 0 0 -4.7608 -3.2554 -1.0835 C 0 0 0 0 0 0 -3.5057 -2.7481 -1.4993 C 0 0 0 0 0 0 -2.8013 -1.9600 -0.5743 C 0 0 0 0 0 0 -1.4817 -1.2924 -0.6911 C 0 0 0 0 0 0 -0.7179 -1.3445 -1.6563 O 0 0 0 0 0 0 0.0418 5.8167 -1.4509 H 0 0 0 0 0 0 -1.0012 6.1077 -0.0591 H 0 0 0 0 0 0 0.7560 6.1209 0.1382 H 0 0 0 0 0 0 1.1953 3.6232 -1.7454 H 0 0 0 0 0 0 1.1760 1.2055 -1.2568 H 0 0 0 0 0 0 -1.3637 1.9217 2.1673 H 0 0 0 0 0 0 -1.3537 4.3375 1.6672 H 0 0 0 0 0 0 0.6844 -0.3940 0.3010 H 0 0 0 0 0 0 -4.9005 -1.9491 2.1143 H 0 0 0 0 0 0 -6.2282 -3.3701 0.5095 H 0 0 0 0 0 0 -5.3399 -3.8667 -1.7611 H 0 0 0 0 0 0 -3.1027 -2.9538 -2.4812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC03104623 > 47.0908 > 0.000150671 > 1 > ZINC03104623-957 $$$$ ZINC03134228 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.8369 8.2820 0.9580 C 0 0 0 0 0 0 -6.5370 7.9571 0.4979 O 0 0 0 0 0 0 -6.2191 6.6682 0.2819 C 0 0 0 0 0 0 -7.0041 5.7355 0.4617 O 0 0 0 0 0 0 -4.8186 6.4825 -0.1988 C 0 0 0 0 0 0 -3.9476 7.5788 -0.4105 C 0 0 0 0 0 0 -2.6311 7.3666 -0.8637 C 0 0 0 0 0 0 -2.1695 6.0588 -1.1015 C 0 0 0 0 0 0 -3.0248 4.9599 -0.9116 C 0 0 0 0 0 0 -4.3445 5.1750 -0.4571 C 0 0 0 0 0 0 -2.5291 3.5589 -1.2237 C 0 0 2 0 0 0 -3.3666 2.8890 -1.0244 H 0 0 0 0 0 0 -1.3699 3.1063 -0.3420 C 0 0 0 0 0 0 -1.4315 1.7937 0.1817 C 0 0 0 0 0 0 -0.4087 1.2889 1.0041 C 0 0 0 0 0 0 0.6984 2.0952 1.3120 C 0 0 0 0 0 0 0.7785 3.3985 0.7902 C 0 0 0 0 0 0 -0.2375 3.9204 -0.0423 C 0 0 0 0 0 0 -0.0220 5.3549 -0.5353 C 0 0 0 0 0 0 -0.8941 5.8515 -1.5388 O 0 0 0 0 0 0 -2.2421 3.3856 -2.5934 O 0 0 0 0 0 0 -8.0374 7.8101 1.9208 H 0 0 0 0 0 0 -7.9290 9.3609 1.0812 H 0 0 0 0 0 0 -8.5946 7.9539 0.2452 H 0 0 0 0 0 0 -4.2767 8.5918 -0.2294 H 0 0 0 0 0 0 -1.9706 8.2061 -1.0248 H 0 0 0 0 0 0 -5.0028 4.3306 -0.3071 H 0 0 0 0 0 0 -2.2719 1.1574 -0.0544 H 0 0 0 0 0 0 -0.4728 0.2833 1.3943 H 0 0 0 0 0 0 1.4884 1.7138 1.9426 H 0 0 0 0 0 0 1.6382 4.0071 1.0306 H 0 0 0 0 0 0 -0.0444 6.0251 0.3259 H 0 0 0 0 0 0 0.9885 5.4205 -0.9397 H 0 0 0 0 0 0 -2.8945 3.8612 -3.0823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03134228 > 11_S_21_9_13_12 > 24.9814 > 0.000139429 > 1 > 11_S_21_9_13_12 > 11_S_21_9_13_12 > ZINC03134228-958 $$$$ ZINC03135260 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.4060 3.5784 1.7654 C 0 0 0 0 0 0 2.3665 4.2716 0.9456 C 0 0 0 0 0 0 2.1356 5.6115 0.8023 C 0 0 0 0 0 0 1.0038 5.6664 -0.0571 C 0 0 0 0 0 0 0.5686 4.4767 -0.4181 N 0 0 0 0 0 0 1.4145 3.6067 0.1808 N 0 0 0 0 0 0 1.2255 2.2163 -0.0069 C 0 0 0 0 0 0 -0.0682 1.6623 0.1047 C 0 0 0 0 0 0 -0.2676 0.2796 -0.0785 C 0 0 0 0 0 0 0.8256 -0.5552 -0.3814 C 0 0 0 0 0 0 2.1166 -0.0062 -0.5069 C 0 0 0 0 0 0 2.3158 1.3766 -0.3231 C 0 0 0 0 0 0 0.3579 6.8330 -0.5114 N 0 0 0 0 0 0 0.6757 8.1485 -0.2322 C 0 0 0 0 0 0 1.5895 8.5716 0.4761 O 0 0 0 0 0 0 -0.1993 8.9273 -0.8761 O 0 0 0 0 0 0 -0.0893 10.3348 -0.7526 C 0 0 0 0 0 0 -1.1512 10.9748 -1.5434 C 0 0 0 0 0 0 -2.0387 11.4902 -2.2051 C 0 0 0 0 0 0 4.2612 3.2974 1.1516 H 0 0 0 0 0 0 3.7666 4.2297 2.5615 H 0 0 0 0 0 0 3.0053 2.6782 2.2321 H 0 0 0 0 0 0 2.6867 6.4235 1.2535 H 0 0 0 0 0 0 -0.9069 2.3047 0.3319 H 0 0 0 0 0 0 -1.2601 -0.1374 0.0100 H 0 0 0 0 0 0 0.6720 -1.6152 -0.5253 H 0 0 0 0 0 0 2.9533 -0.6445 -0.7510 H 0 0 0 0 0 0 3.3049 1.7927 -0.4401 H 0 0 0 0 0 0 -0.4337 6.7051 -1.1191 H 0 0 0 0 0 0 -0.1934 10.6400 0.2895 H 0 0 0 0 0 0 0.8789 10.6798 -1.1182 H 0 0 0 0 0 0 -2.8163 11.9337 -2.7854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 3 0 0 0 19 32 1 0 0 0 M END > ZINC03135260 > -17.8058 > 0.000229372 > 1 > ZINC03135260-959 $$$$ ZINC03166193 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.7722 -3.6134 -2.5515 C 0 0 0 0 0 0 5.1413 -3.1422 -1.2578 C 0 0 0 0 0 0 5.9389 -2.5662 -0.2476 C 0 0 0 0 0 0 5.3498 -2.1388 0.9580 C 0 0 0 0 0 0 3.9621 -2.2761 1.1533 C 0 0 0 0 0 0 3.1547 -2.8304 0.1381 C 0 0 0 0 0 0 3.7516 -3.2777 -1.0601 C 0 0 0 0 0 0 1.7835 -2.9668 0.3317 N 0 0 0 0 0 0 0.9545 -2.0647 -0.0255 C 0 0 0 0 0 0 1.2125 -0.7574 -0.6726 C 0 0 0 0 0 0 2.3768 -0.0805 -1.0966 C 0 0 0 0 0 0 2.2367 1.1936 -1.6932 C 0 0 0 0 0 0 0.9573 1.7760 -1.8603 C 0 0 0 0 0 0 -0.2016 1.0914 -1.4321 C 0 0 0 0 0 0 -0.0345 -0.1748 -0.8418 C 0 0 0 0 0 0 -1.0256 -1.1209 -0.3017 C 0 0 0 0 0 0 -0.4707 -2.1896 0.1607 N 0 0 0 0 0 0 -2.3689 -0.8180 -0.3278 N 0 0 0 0 0 0 5.7309 -2.8221 -3.3003 H 0 0 0 0 0 0 6.8157 -3.8906 -2.3998 H 0 0 0 0 0 0 5.2470 -4.4853 -2.9428 H 0 0 0 0 0 0 7.0048 -2.4583 -0.3883 H 0 0 0 0 0 0 5.9622 -1.7089 1.7368 H 0 0 0 0 0 0 3.5147 -1.9524 2.0820 H 0 0 0 0 0 0 3.1352 -3.7213 -1.8288 H 0 0 0 0 0 0 3.3588 -0.5106 -0.9755 H 0 0 0 0 0 0 3.1168 1.7264 -2.0238 H 0 0 0 0 0 0 0.8681 2.7509 -2.3181 H 0 0 0 0 0 0 -1.1808 1.5278 -1.5548 H 0 0 0 0 0 0 -2.7537 0.0345 -0.7006 H 0 0 0 0 0 0 -3.0635 -1.4519 0.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03166193 > 26.8307 > 0.000147109 > 1 > ZINC03166193-960 $$$$ ZINC03166402 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0903 2.9587 1.4045 C 0 0 0 0 0 0 -0.5587 1.6312 1.2187 O 0 0 0 0 0 0 -1.9043 1.3884 1.3861 C 0 0 0 0 0 0 -2.8627 2.3848 1.6981 C 0 0 0 0 0 0 -4.2213 2.0449 1.8464 C 0 0 0 0 0 0 -4.6451 0.7117 1.6743 C 0 0 0 0 0 0 -3.6924 -0.2860 1.3852 C 0 0 0 0 0 0 -2.3349 0.0553 1.2358 C 0 0 0 0 0 0 -5.9870 0.3787 1.8269 N 0 0 0 0 0 0 -6.8016 0.3676 0.8444 C 0 0 0 0 0 0 -6.5546 0.6820 -0.5818 C 0 0 0 0 0 0 -5.4191 1.0793 -1.3211 C 0 0 0 0 0 0 -5.5614 1.2967 -2.7108 C 0 0 0 0 0 0 -6.8147 1.1202 -3.3448 C 0 0 0 0 0 0 -7.9451 0.7232 -2.5966 C 0 0 0 0 0 0 -7.7765 0.5132 -1.2157 C 0 0 0 0 0 0 -8.7420 0.1037 -0.1817 C 0 0 0 0 0 0 -8.1951 0.0210 0.9836 N 0 0 0 0 0 0 -10.0568 -0.1421 -0.5099 N 0 0 0 0 0 0 -0.5395 3.6442 0.6847 H 0 0 0 0 0 0 0.9889 2.9836 1.2538 H 0 0 0 0 0 0 -0.2898 3.3138 2.4165 H 0 0 0 0 0 0 -2.5830 3.4178 1.8323 H 0 0 0 0 0 0 -4.9424 2.8114 2.0905 H 0 0 0 0 0 0 -4.0027 -1.3148 1.2738 H 0 0 0 0 0 0 -1.6130 -0.7147 1.0078 H 0 0 0 0 0 0 -4.4572 1.2183 -0.8533 H 0 0 0 0 0 0 -4.7031 1.6003 -3.2930 H 0 0 0 0 0 0 -6.9060 1.2904 -4.4081 H 0 0 0 0 0 0 -8.9044 0.5865 -3.0715 H 0 0 0 0 0 0 -10.7335 -0.4253 0.1828 H 0 0 0 0 0 0 -10.4360 -0.0656 -1.4396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03166402 > 25.3174 > 8.99809e-05 > 1 > ZINC03166402-961 $$$$ ZINC03186084 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9631 5.9160 -5.2346 C 0 0 0 0 0 0 4.2283 6.1709 -3.9346 C 0 0 0 0 0 0 2.8875 6.6117 -3.9554 C 0 0 0 0 0 0 2.2049 6.8527 -2.7461 C 0 0 0 0 0 0 2.8677 6.6525 -1.5197 C 0 0 0 0 0 0 4.2072 6.2196 -1.4918 C 0 0 0 0 0 0 4.8876 5.9772 -2.7016 C 0 0 0 0 0 0 1.9914 6.9457 0.0165 S 0 0 0 0 0 0 0.9786 7.9833 -0.2291 O 0 0 0 0 0 0 2.9518 7.0896 1.1205 O 0 0 0 0 0 0 1.1207 5.4944 0.2392 N 0 0 0 0 0 0 1.6830 4.2294 0.3293 C 0 0 0 0 0 0 2.8919 4.0374 0.4440 O 0 0 0 0 0 0 0.7007 3.1333 0.1177 C 0 0 0 0 0 0 -0.6559 3.1328 0.3134 C 0 0 0 0 0 0 -1.1475 1.8386 -0.0080 C 0 0 0 0 0 0 -0.0787 1.0740 -0.3774 C 0 0 0 0 0 0 1.0666 1.8506 -0.2982 N 0 0 0 0 0 0 2.4007 1.3626 -0.6133 C 0 0 0 0 0 0 5.4641 6.8252 -5.5679 H 0 0 0 0 0 0 5.7147 5.1357 -5.1114 H 0 0 0 0 0 0 4.2739 5.5971 -6.0172 H 0 0 0 0 0 0 2.3794 6.7703 -4.8961 H 0 0 0 0 0 0 1.1806 7.1959 -2.7517 H 0 0 0 0 0 0 4.6986 6.0672 -0.5410 H 0 0 0 0 0 0 5.9152 5.6433 -2.6761 H 0 0 0 0 0 0 0.1615 5.5918 -0.0734 H 0 0 0 0 0 0 -1.2396 3.9728 0.6613 H 0 0 0 0 0 0 -2.1730 1.4993 0.0369 H 0 0 0 0 0 0 -0.0316 0.0382 -0.6850 H 0 0 0 0 0 0 3.0162 1.3593 0.2871 H 0 0 0 0 0 0 2.3521 0.3462 -1.0047 H 0 0 0 0 0 0 2.8657 2.0014 -1.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03186084 > -20.4202 > 0.000122996 > 1 > ZINC03186084-962 $$$$ ZINC03193581 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.3067 -0.8840 0.1002 C 0 0 0 0 0 0 -0.0452 -0.0293 0.0677 C 0 0 0 0 0 0 1.2004 -0.6904 0.1448 C 0 0 0 0 0 0 2.4038 0.0429 0.1198 C 0 0 0 0 0 0 2.3431 1.3997 0.0199 N 0 3 0 0 0 0 1.1697 2.0888 -0.0575 C 0 0 0 0 0 0 -0.0635 1.3925 -0.0358 C 0 0 0 0 0 0 -1.3250 2.2259 -0.1258 C 0 0 0 0 0 0 -2.4468 1.7385 -0.1167 O 0 0 0 0 0 0 -1.1513 3.5545 -0.2181 N 0 0 0 0 0 0 -1.9964 4.1040 -0.2777 H 0 0 0 0 0 0 0.0137 4.2294 -0.2398 C 0 0 0 0 0 0 0.0517 5.4482 -0.3274 O 0 0 0 0 0 0 1.1434 3.5062 -0.1610 N 0 0 0 0 0 0 2.0156 4.0177 -0.1777 H 0 0 0 0 0 0 3.5680 2.1496 -0.0059 C 0 0 0 0 0 0 4.1198 2.6205 1.2042 C 0 0 0 0 0 0 5.2958 3.3944 1.1702 C 0 0 0 0 0 0 5.9089 3.6932 -0.0631 C 0 0 0 0 0 0 5.3528 3.2176 -1.2676 C 0 0 0 0 0 0 4.1770 2.4429 -1.2443 C 0 0 0 0 0 0 3.7430 -0.6810 0.2036 C 0 0 0 0 0 0 -1.8924 -0.7514 -0.8106 H 0 0 0 0 0 0 -1.0745 -1.9467 0.1828 H 0 0 0 0 0 0 -1.9337 -0.6234 0.9542 H 0 0 0 0 0 0 1.2333 -1.7697 0.2239 H 0 0 0 0 0 0 3.6603 2.3892 2.1559 H 0 0 0 0 0 0 5.7371 3.7562 2.0897 H 0 0 0 0 0 0 6.8163 4.2829 -0.0846 H 0 0 0 0 0 0 5.8376 3.4445 -2.2081 H 0 0 0 0 0 0 3.7615 2.0752 -2.1730 H 0 0 0 0 0 0 4.3483 -0.4927 -0.6841 H 0 0 0 0 0 0 4.3070 -0.3646 1.0820 H 0 0 0 0 0 0 3.6028 -1.7603 0.2787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 1 5 1 M END > ZINC03193581 > 13.5783 > 8.20366e-05 > 1 > ZINC03193581-963 $$$$ ZINC03194817 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1948 1.0876 0.0794 C 0 0 0 0 0 0 -0.4598 1.6093 1.2268 O 0 0 0 0 0 0 -0.7232 2.9606 1.2680 C 0 0 0 0 0 0 -0.3978 3.8686 0.2356 C 0 0 0 0 0 0 -0.7116 5.2324 0.3732 C 0 0 0 0 0 0 -1.3416 5.7240 1.5355 C 0 0 0 0 0 0 -1.6831 4.8197 2.5702 C 0 0 0 0 0 0 -1.3678 3.4513 2.4185 C 0 0 0 0 0 0 -2.3967 5.1468 3.7480 N 0 0 0 0 0 0 -2.6793 6.2895 4.3859 C 0 0 0 0 0 0 -3.3115 6.2079 5.4347 O 0 0 0 0 0 0 -2.2250 7.5691 3.8675 C 0 0 0 0 0 0 -1.7481 7.8836 2.6451 C 0 0 0 0 0 0 -1.5850 7.0420 1.5624 N 0 0 0 0 0 0 -1.4537 9.2948 2.3398 C 0 0 0 0 0 0 -2.3836 10.3092 2.6555 C 0 0 0 0 0 0 -2.0906 11.6545 2.3570 C 0 0 0 0 0 0 -0.8675 11.9909 1.7448 C 0 0 0 0 0 0 0.0641 10.9820 1.4314 C 0 0 0 0 0 0 -0.2280 9.6361 1.7281 C 0 0 0 0 0 0 0.3353 0.0138 0.2027 H 0 0 0 0 0 0 1.1804 1.5353 -0.0557 H 0 0 0 0 0 0 -0.3993 1.2405 -0.8226 H 0 0 0 0 0 0 0.0910 3.5464 -0.6708 H 0 0 0 0 0 0 -0.4500 5.9050 -0.4302 H 0 0 0 0 0 0 -1.6269 2.7472 3.1955 H 0 0 0 0 0 0 -2.7465 4.3559 4.2618 H 0 0 0 0 0 0 -2.3117 8.3794 4.5769 H 0 0 0 0 0 0 -1.3790 7.5278 0.7020 H 0 0 0 0 0 0 -3.3272 10.0579 3.1183 H 0 0 0 0 0 0 -2.8055 12.4277 2.5979 H 0 0 0 0 0 0 -0.6430 13.0234 1.5186 H 0 0 0 0 0 0 1.0051 11.2409 0.9683 H 0 0 0 0 0 0 0.4960 8.8676 1.4992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03194817 > 16.0456 > 7.62327e-05 > 1 > ZINC03194817-964 $$$$ ZINC03196359 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.6549 5.8246 5.6633 C 0 0 0 0 0 0 0.6982 4.5916 4.7845 C 0 0 0 0 0 0 0.0575 3.4051 5.2024 C 0 0 0 0 0 0 0.0937 2.2577 4.3852 C 0 0 0 0 0 0 0.7688 2.3034 3.1500 C 0 0 0 0 0 0 1.4096 3.4832 2.7265 C 0 0 0 0 0 0 1.3737 4.6294 3.5455 C 0 0 0 0 0 0 0.7987 0.8599 2.0873 S 0 0 0 0 0 0 0.2687 -0.3070 2.8084 O 0 0 0 0 0 0 2.0959 0.8054 1.3951 O 0 0 0 0 0 0 -0.3767 1.2295 0.8545 N 0 0 0 0 0 0 -0.0211 0.8266 -0.5005 C 0 0 0 0 0 0 -1.5440 1.8721 1.0741 C 0 0 0 0 0 0 -1.9418 2.9433 0.2419 C 0 0 0 0 0 0 -3.1559 3.6177 0.4747 C 0 0 0 0 0 0 -3.9870 3.2209 1.5398 C 0 0 0 0 0 0 -3.6047 2.1490 2.3660 C 0 0 0 0 0 0 -2.3908 1.4759 2.1323 C 0 0 0 0 0 0 -5.1637 3.8654 1.7778 O 0 0 0 0 0 0 1.5317 6.4522 5.5006 H 0 0 0 0 0 0 -0.2354 6.4137 5.4416 H 0 0 0 0 0 0 0.6309 5.5499 6.7183 H 0 0 0 0 0 0 -0.4643 3.3696 6.1482 H 0 0 0 0 0 0 -0.3949 1.3453 4.6949 H 0 0 0 0 0 0 1.9218 3.4969 1.7754 H 0 0 0 0 0 0 1.8652 5.5345 3.2183 H 0 0 0 0 0 0 0.4748 -0.1453 -0.4834 H 0 0 0 0 0 0 0.6693 1.5462 -0.9408 H 0 0 0 0 0 0 -0.8955 0.7345 -1.1456 H 0 0 0 0 0 0 -1.3100 3.2653 -0.5724 H 0 0 0 0 0 0 -3.4361 4.4381 -0.1689 H 0 0 0 0 0 0 -4.2447 1.8385 3.1788 H 0 0 0 0 0 0 -2.1211 0.6456 2.7686 H 0 0 0 0 0 0 -5.3501 4.5642 1.1704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03196359 > -6.50003 > 8.2226e-05 > 1 > ZINC03196359-965 $$$$ ZINC03198655 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.1714 7.4465 -1.9514 C 0 0 0 0 0 0 6.5767 6.4090 -2.7186 O 0 0 0 0 0 0 5.7222 5.5343 -2.0882 C 0 0 0 0 0 0 5.1142 4.5519 -2.8929 C 0 0 0 0 0 0 4.2274 3.6103 -2.3389 C 0 0 0 0 0 0 3.9453 3.6325 -0.9567 C 0 0 0 0 0 0 4.5373 4.6254 -0.1437 C 0 0 0 0 0 0 5.4229 5.5663 -0.7043 C 0 0 0 0 0 0 3.0575 2.6758 -0.4080 N 0 0 0 0 0 0 1.8665 2.4764 -0.9630 N 0 0 0 0 0 0 1.3460 1.5805 -0.1105 C 0 0 0 0 0 0 2.1192 1.2047 0.9136 N 0 0 0 0 0 0 3.1950 1.9127 0.6662 N 0 3 0 0 0 0 4.3703 1.8026 1.4989 C 0 0 0 0 0 0 5.6675 1.8016 0.9346 C 0 0 0 0 0 0 6.7997 1.6834 1.7651 C 0 0 0 0 0 0 6.6498 1.5532 3.1678 C 0 0 0 0 0 0 5.3530 1.5371 3.7177 C 0 0 0 0 0 0 4.2160 1.6546 2.8955 C 0 0 0 0 0 0 7.6960 1.4349 4.0525 O 0 0 0 0 0 0 9.0216 1.4312 3.5398 C 0 0 0 0 0 0 0.0942 1.0795 -0.2749 O 0 0 0 0 0 0 6.4174 8.1012 -1.5121 H 0 0 0 0 0 0 7.8074 7.0449 -1.1615 H 0 0 0 0 0 0 7.7995 8.0579 -2.5995 H 0 0 0 0 0 0 5.3319 4.5288 -3.9519 H 0 0 0 0 0 0 3.7746 2.8748 -2.9891 H 0 0 0 0 0 0 4.3227 4.6922 0.9132 H 0 0 0 0 0 0 5.8596 6.3103 -0.0543 H 0 0 0 0 0 0 5.8169 1.8838 -0.1329 H 0 0 0 0 0 0 7.7773 1.6909 1.3044 H 0 0 0 0 0 0 5.2375 1.4305 4.7883 H 0 0 0 0 0 0 3.2365 1.6363 3.3534 H 0 0 0 0 0 0 9.1854 0.5931 2.8611 H 0 0 0 0 0 0 9.2541 2.3647 3.0257 H 0 0 0 0 0 0 9.7259 1.3271 4.3654 H 0 0 0 0 0 0 -0.3686 1.4233 -1.0275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 13 1 M END > ZINC03198655 > 42.7426 > 4.32428e-05 > 1 > ZINC03198655-966 $$$$ ZINC03205509 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 7.9383 3.4115 -0.8881 C 0 0 0 0 0 0 7.0729 2.7102 0.0996 C 0 0 0 0 0 0 7.4230 1.7274 0.9625 N 0 0 0 0 0 0 6.2579 1.3505 1.7172 N 0 0 0 0 0 0 5.3360 2.1385 1.2416 C 0 0 0 0 0 0 5.7851 2.9409 0.2940 N 0 0 0 0 0 0 4.8256 3.6995 -0.1571 N 0 0 0 0 0 0 4.8515 4.3954 -0.8855 H 0 0 0 0 0 0 3.7581 3.2800 0.5906 C 0 0 0 0 0 0 4.0618 2.2990 1.4798 N 0 0 0 0 0 0 2.4275 3.8895 0.4211 C 0 0 0 0 0 0 2.3056 5.2796 0.6391 C 0 0 0 0 0 0 1.0708 5.9360 0.4894 C 0 0 0 0 0 0 -0.0680 5.2053 0.1116 C 0 0 0 0 0 0 0.0281 3.8187 -0.1168 C 0 0 0 0 0 0 1.2739 3.1516 0.0362 C 0 0 0 0 0 0 1.3315 1.7583 -0.2118 C 0 0 0 0 0 0 0.1789 1.0462 -0.5950 C 0 0 0 0 0 0 -1.0491 1.7160 -0.7391 C 0 0 0 0 0 0 -1.1236 3.1004 -0.5006 C 0 0 0 0 0 0 7.9586 4.4799 -0.6748 H 0 0 0 0 0 0 8.9557 3.0238 -0.8335 H 0 0 0 0 0 0 7.5572 3.2541 -1.8967 H 0 0 0 0 0 0 3.1729 5.8487 0.9408 H 0 0 0 0 0 0 0.9956 6.9988 0.6691 H 0 0 0 0 0 0 -1.0150 5.7132 -0.0007 H 0 0 0 0 0 0 2.2566 1.2113 -0.1072 H 0 0 0 0 0 0 0.2389 -0.0176 -0.7749 H 0 0 0 0 0 0 -1.9335 1.1683 -1.0309 H 0 0 0 0 0 0 -2.0708 3.6075 -0.6137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03205509 > 49.0791 > 0.000132895 > 1 > ZINC03205509-967 $$$$ ZINC03207874 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.8645 5.7825 -0.0367 C 0 0 0 0 0 0 4.8821 4.3390 0.0494 N 0 0 0 0 0 0 3.7542 3.5281 -0.0264 C 0 0 0 0 0 0 3.8592 2.1792 0.0526 C 0 0 0 0 0 0 5.1431 1.4920 0.2280 C 0 0 0 0 0 0 5.2815 0.2690 0.3357 O 0 0 0 0 0 0 6.2523 2.3611 0.2894 N 0 0 0 0 0 0 6.1663 3.7669 0.2310 C 0 0 0 0 0 0 7.1687 4.4786 0.3418 O 0 0 0 0 0 0 7.5606 1.7660 0.4809 C 0 0 0 0 0 0 2.4827 1.0581 -0.0447 S 0 0 0 0 0 0 2.6764 0.4417 -1.6835 C 0 0 0 0 0 0 3.1608 -0.8642 -1.8911 C 0 0 0 0 0 0 3.3210 -1.3538 -3.2024 C 0 0 0 0 0 0 2.9951 -0.5375 -4.3039 C 0 0 0 0 0 0 2.5107 0.7692 -4.0947 C 0 0 0 0 0 0 2.3510 1.2597 -2.7835 C 0 0 0 0 0 0 2.5060 4.1131 -0.1781 N 0 0 0 0 0 0 5.1497 6.1666 0.9442 H 0 0 0 0 0 0 5.5789 6.0796 -0.8074 H 0 0 0 0 0 0 3.8735 6.1309 -0.3162 H 0 0 0 0 0 0 7.6954 1.6403 1.5556 H 0 0 0 0 0 0 7.6011 0.8091 -0.0418 H 0 0 0 0 0 0 8.3289 2.4131 0.0557 H 0 0 0 0 0 0 3.4203 -1.4837 -1.0443 H 0 0 0 0 0 0 3.6976 -2.3539 -3.3612 H 0 0 0 0 0 0 3.1198 -0.9133 -5.3096 H 0 0 0 0 0 0 2.2636 1.3959 -4.9394 H 0 0 0 0 0 0 1.9846 2.2633 -2.6226 H 0 0 0 0 0 0 1.6836 3.5429 -0.0310 H 0 0 0 0 0 0 2.3810 5.0958 0.0120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03207874 > 14.9704 > 9.39957e-05 > 1 > ZINC03207874-968 $$$$ ZINC03212798 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.5122 -1.9270 -1.1505 C 0 0 0 0 0 0 1.3021 -0.6313 -0.3858 C 0 0 0 0 0 0 0.0046 -0.0853 -0.2864 C 0 0 0 0 0 0 -0.2296 1.1180 0.4186 C 0 0 0 0 0 0 0.8682 1.7745 1.0191 C 0 0 0 0 0 0 2.1658 1.2374 0.9258 C 0 0 0 0 0 0 2.3857 0.0359 0.2271 C 0 0 0 0 0 0 3.6268 -0.4613 0.1507 N 0 0 0 0 0 0 -1.4764 1.6456 0.4934 N 0 0 0 0 0 0 -2.5453 0.7598 0.2188 O 0 0 0 0 0 0 -3.4203 1.3763 -0.7097 C 0 0 0 0 0 0 -4.3224 2.4380 -0.0802 C 0 0 0 0 0 0 -5.7163 2.3295 -0.2863 C 0 0 0 0 0 0 -6.6021 3.2816 0.2498 C 0 0 0 0 0 0 -6.1008 4.3604 0.9973 C 0 0 0 0 0 0 -4.7152 4.4837 1.2062 C 0 0 0 0 0 0 -3.8140 3.5320 0.6776 C 0 0 0 0 0 0 -2.3207 3.7422 0.9296 C 0 0 0 0 0 0 -1.6832 2.6145 1.5038 O 0 0 0 0 0 0 2.2334 -1.7785 -1.9545 H 0 0 0 0 0 0 1.8891 -2.7021 -0.4830 H 0 0 0 0 0 0 0.5832 -2.2858 -1.5935 H 0 0 0 0 0 0 -0.8209 -0.5981 -0.7561 H 0 0 0 0 0 0 0.7231 2.6973 1.5596 H 0 0 0 0 0 0 2.9858 1.7599 1.3956 H 0 0 0 0 0 0 3.7682 -1.4033 -0.1818 H 0 0 0 0 0 0 4.3584 -0.0934 0.7410 H 0 0 0 0 0 0 -4.0389 0.5845 -1.1324 H 0 0 0 0 0 0 -2.8701 1.8070 -1.5486 H 0 0 0 0 0 0 -6.1189 1.5062 -0.8581 H 0 0 0 0 0 0 -7.6658 3.1830 0.0885 H 0 0 0 0 0 0 -6.7782 5.0928 1.4118 H 0 0 0 0 0 0 -4.3469 5.3190 1.7837 H 0 0 0 0 0 0 -2.1875 4.5684 1.6281 H 0 0 0 0 0 0 -1.8283 4.0491 0.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03212798 > 2.71652 > 8.50449e-05 > 1 > ZINC03212798-969 $$$$ ZINC03220818 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.5798 -3.3821 -0.1435 C 0 0 0 0 0 0 -3.2971 -2.5869 -0.0149 C 0 0 0 0 0 0 -2.3251 -2.9620 0.9341 C 0 0 0 0 0 0 -1.1317 -2.2236 1.0531 C 0 0 0 0 0 0 -0.9015 -1.0957 0.2357 C 0 0 0 0 0 0 -1.8742 -0.7330 -0.7260 C 0 0 0 0 0 0 -3.0678 -1.4719 -0.8459 C 0 0 0 0 0 0 0.3816 -0.3267 0.3710 C 0 0 0 0 0 0 1.4217 -0.8958 0.6958 O 0 0 0 0 0 0 0.2518 1.0002 0.2064 N 0 0 0 0 0 0 1.2499 2.0099 0.2434 C 0 0 0 0 0 0 0.8278 3.3321 0.4974 C 0 0 0 0 0 0 1.7604 4.3859 0.5304 C 0 0 0 0 0 0 3.1246 4.1284 0.2982 C 0 0 0 0 0 0 3.5589 2.8137 0.0264 C 0 0 0 0 0 0 2.6212 1.7579 -0.0031 C 0 0 0 0 0 0 4.9941 2.5529 -0.2297 C 0 0 0 0 0 0 5.4594 1.4528 -0.5222 O 0 0 0 0 0 0 -4.4139 -4.4304 0.1065 H 0 0 0 0 0 0 -5.3386 -2.9839 0.5304 H 0 0 0 0 0 0 -4.9663 -3.3379 -1.1622 H 0 0 0 0 0 0 -2.4862 -3.8194 1.5719 H 0 0 0 0 0 0 -0.3862 -2.5228 1.7772 H 0 0 0 0 0 0 -1.7088 0.1029 -1.3902 H 0 0 0 0 0 0 -3.8028 -1.1842 -1.5842 H 0 0 0 0 0 0 -0.6986 1.3105 0.0927 H 0 0 0 0 0 0 -0.2147 3.5500 0.6795 H 0 0 0 0 0 0 1.4281 5.3937 0.7343 H 0 0 0 0 0 0 3.8320 4.9455 0.3253 H 0 0 0 0 0 0 2.9715 0.7585 -0.2228 H 0 0 0 0 0 0 5.6310 3.4334 -0.1418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M END > ZINC03220818 > 13.4555 > 0.000130651 > 1 > ZINC03220818-970 $$$$ ZINC03222749 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.1724 -2.5987 -3.7502 C 0 0 0 0 0 0 -1.9325 -1.4512 -2.7911 C 0 0 0 0 0 0 -2.6783 -0.2631 -2.9067 C 0 0 0 0 0 0 -2.4546 0.8042 -2.0163 C 0 0 0 0 0 0 -1.4716 0.7122 -0.9983 C 0 0 0 0 0 0 -0.7413 -0.4969 -0.8870 C 0 0 0 0 0 0 -0.9639 -1.5654 -1.7763 C 0 0 0 0 0 0 -1.2084 1.8594 0.0033 C 0 0 0 0 0 0 -1.3040 3.2648 -0.6281 C 0 0 0 0 0 0 -2.3207 3.7944 -1.0770 O 0 0 0 0 0 0 -0.1064 3.8317 -0.5913 N 0 0 0 0 0 0 0.8009 3.0517 -0.0212 C 0 0 0 0 0 0 1.9821 3.3267 0.1483 O 0 0 0 0 0 0 0.2082 1.9177 0.3468 N 0 0 0 0 0 0 -2.1169 1.7626 1.2446 C 0 0 0 0 0 0 -3.5230 1.7246 1.0901 C 0 0 0 0 0 0 -4.3734 1.6298 2.2078 C 0 0 0 0 0 0 -3.8312 1.5672 3.5054 C 0 0 0 0 0 0 -2.4341 1.6040 3.6765 C 0 0 0 0 0 0 -1.5844 1.6990 2.5575 C 0 0 0 0 0 0 -4.7454 1.4690 4.7089 C 0 0 0 0 0 0 -1.5247 -2.5018 -4.6217 H 0 0 0 0 0 0 -1.9651 -3.5563 -3.2718 H 0 0 0 0 0 0 -3.2081 -2.6113 -4.0910 H 0 0 0 0 0 0 -3.4297 -0.1644 -3.6771 H 0 0 0 0 0 0 -3.0590 1.6915 -2.1318 H 0 0 0 0 0 0 -0.0047 -0.6251 -0.1086 H 0 0 0 0 0 0 -0.3905 -2.4754 -1.6718 H 0 0 0 0 0 0 0.0877 4.7521 -0.9442 H 0 0 0 0 0 0 0.6945 1.1603 0.7934 H 0 0 0 0 0 0 -3.9630 1.7758 0.1050 H 0 0 0 0 0 0 -5.4438 1.6071 2.0616 H 0 0 0 0 0 0 -2.0072 1.5604 4.6682 H 0 0 0 0 0 0 -0.5200 1.7252 2.7347 H 0 0 0 0 0 0 -5.0149 2.4658 5.0583 H 0 0 0 0 0 0 -5.6613 0.9329 4.4587 H 0 0 0 0 0 0 -4.2582 0.9374 5.5268 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 14 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 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 30 1 0 0 0 15 20 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 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 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 > ZINC03222749 > -1.44259 > 0.000110656 > 1 > ZINC03222749-971 $$$$ ZINC03236879 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2302 -4.5061 -0.6336 C 0 0 0 0 0 0 0.2437 -2.9824 -0.6108 C 0 0 0 0 0 0 1.2929 -2.3997 -0.8800 O 0 0 0 0 0 0 -0.9985 -2.2480 -0.2400 C 0 0 0 0 0 0 -1.1722 -0.8611 0.0658 C 0 0 0 0 0 0 -2.5011 -0.6309 0.3001 C 0 0 0 0 0 0 -3.2025 -1.8140 0.1773 N 0 0 0 0 0 0 -2.2687 -2.7800 -0.1673 C 0 0 0 0 0 0 -2.6435 -4.0713 -0.4002 O 0 0 0 0 0 0 -4.6303 -1.9983 0.3596 C 0 0 0 0 0 0 -3.0782 0.5933 0.6166 N 0 0 0 0 0 0 -0.0922 0.1172 0.1182 C 0 0 0 0 0 0 0.0220 1.1509 -0.7273 N 0 0 0 0 0 0 1.1596 1.8862 -0.4175 C 0 0 0 0 0 0 1.6277 3.0332 -1.0936 C 0 0 0 0 0 0 2.7952 3.7038 -0.6781 C 0 0 0 0 0 0 3.5185 3.2352 0.4353 C 0 0 0 0 0 0 3.0746 2.0951 1.1323 C 0 0 0 0 0 0 1.9079 1.4326 0.7077 C 0 0 0 0 0 0 1.1361 0.0058 1.3895 S 0 0 0 0 0 0 -0.3594 -4.8629 -1.4772 H 0 0 0 0 0 0 1.2445 -4.8917 -0.7305 H 0 0 0 0 0 0 -0.2027 -4.8944 0.2876 H 0 0 0 0 0 0 -3.5868 -4.1103 -0.4136 H 0 0 0 0 0 0 -5.1343 -1.9103 -0.6027 H 0 0 0 0 0 0 -4.8320 -2.9783 0.7910 H 0 0 0 0 0 0 -5.0233 -1.2415 1.0383 H 0 0 0 0 0 0 -2.5120 1.4316 0.5643 H 0 0 0 0 0 0 -4.0648 0.7719 0.7209 H 0 0 0 0 0 0 1.0715 3.3876 -1.9471 H 0 0 0 0 0 0 3.1356 4.5779 -1.2155 H 0 0 0 0 0 0 4.4158 3.7499 0.7522 H 0 0 0 0 0 0 3.6209 1.7225 1.9861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC03236879 > 12.5884 > 7.71567e-05 > 1 > ZINC03236879-972 $$$$ ZINC03268265 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4318 1.2213 -1.2438 C 0 0 0 0 0 0 -2.5684 0.8987 -0.0091 C 0 0 1 0 0 0 -3.3451 1.1045 1.2955 C 0 0 0 0 0 0 -3.8686 2.1566 1.6565 O 0 0 0 0 0 0 -3.3843 -0.0497 1.9456 N 0 0 0 0 0 0 -2.8021 -1.0314 1.2667 C 0 0 0 0 0 0 -2.6996 -2.1960 1.6303 O 0 0 0 0 0 0 -2.3711 -0.5391 0.1036 N 0 0 0 0 0 0 -1.2546 1.6990 0.0028 C 0 0 0 0 0 0 0.0088 1.0569 -0.0148 C 0 0 0 0 0 0 1.1989 1.8099 -0.0175 C 0 0 0 0 0 0 1.1480 3.2171 -0.0051 C 0 0 0 0 0 0 2.3356 3.9764 -0.0066 C 0 0 0 0 0 0 2.2939 5.3851 0.0077 C 0 0 0 0 0 0 1.0332 6.0328 0.0237 C 0 0 0 0 0 0 -0.1567 5.2788 0.0246 C 0 0 0 0 0 0 -0.1049 3.8712 0.0095 C 0 0 0 0 0 0 -1.2931 3.1136 0.0103 C 0 0 0 0 0 0 3.5042 6.0436 0.0053 O 0 0 0 0 0 0 3.4946 7.4633 0.0290 C 0 0 0 0 0 0 -2.9022 0.9838 -2.1665 H 0 0 0 0 0 0 -4.3653 0.6571 -1.2402 H 0 0 0 0 0 0 -3.6974 2.2783 -1.2805 H 0 0 0 0 0 0 -3.8215 -0.1725 2.8421 H 0 0 0 0 0 0 -1.8934 -1.0932 -0.5877 H 0 0 0 0 0 0 0.0915 -0.0194 -0.0247 H 0 0 0 0 0 0 2.1521 1.3013 -0.0285 H 0 0 0 0 0 0 3.2950 3.4808 -0.0178 H 0 0 0 0 0 0 0.9503 7.1084 0.0360 H 0 0 0 0 0 0 -1.1093 5.7877 0.0386 H 0 0 0 0 0 0 -2.2452 3.6250 0.0274 H 0 0 0 0 0 0 3.0100 7.8438 0.9292 H 0 0 0 0 0 0 4.5211 7.8298 0.0279 H 0 0 0 0 0 0 2.9975 7.8733 -0.8512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03268265 > 2_R_8_3_9_1 > -11.9292 > 0.000151688 > 1 > 2_R_8_3_9_1 > 2_R_8_3_9_1 > ZINC03268265-973 $$$$ ZINC03268267 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4550 3.4737 -1.3448 C 0 0 0 0 0 0 0.6801 3.0931 -0.0684 C 0 0 2 0 0 0 0.7584 1.5896 0.2156 C 0 0 0 0 0 0 1.7930 0.9471 0.3820 O 0 0 0 0 0 0 -0.4731 1.0995 0.2164 N 0 0 0 0 0 0 -1.3832 2.0210 -0.0769 C 0 0 0 0 0 0 -2.5923 1.8420 -0.1485 O 0 0 0 0 0 0 -0.7531 3.1740 -0.3097 N 0 0 0 0 0 0 1.1421 3.9047 1.1544 C 0 0 0 0 0 0 2.4956 3.8512 1.5637 C 0 0 0 0 0 0 2.9468 4.5926 2.6720 C 0 0 0 0 0 0 2.0497 5.4059 3.3904 C 0 0 0 0 0 0 2.4935 6.1510 4.5016 C 0 0 0 0 0 0 1.6033 6.9672 5.2278 C 0 0 0 0 0 0 0.2464 7.0293 4.8232 C 0 0 0 0 0 0 -0.2024 6.2867 3.7135 C 0 0 0 0 0 0 0.6946 5.4732 2.9931 C 0 0 0 0 0 0 0.2475 4.7289 1.8823 C 0 0 0 0 0 0 2.1258 7.6590 6.2987 O 0 0 0 0 0 0 1.2517 8.4835 7.0552 C 0 0 0 0 0 0 1.1256 2.8888 -2.2045 H 0 0 0 0 0 0 1.3197 4.5278 -1.5871 H 0 0 0 0 0 0 2.5251 3.2978 -1.2306 H 0 0 0 0 0 0 -0.6913 0.1358 0.3996 H 0 0 0 0 0 0 -1.2307 4.0253 -0.5552 H 0 0 0 0 0 0 3.2007 3.2274 1.0324 H 0 0 0 0 0 0 3.9839 4.5308 2.9682 H 0 0 0 0 0 0 3.5279 6.1014 4.8081 H 0 0 0 0 0 0 -0.4721 7.6395 5.3480 H 0 0 0 0 0 0 -1.2402 6.3457 3.4206 H 0 0 0 0 0 0 -0.7924 4.8004 1.6026 H 0 0 0 0 0 0 0.4475 7.9020 7.5081 H 0 0 0 0 0 0 1.8116 8.9553 7.8626 H 0 0 0 0 0 0 0.8239 9.2783 6.4428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03268267 > 2_S_8_3_9_1 > -11.8237 > 0.000146243 > 1 > 2_S_8_3_9_1 > 2_S_8_3_9_1 > ZINC03268267-974 $$$$ ZINC03280829 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.8547 8.0689 1.2982 C 0 0 0 0 0 0 -5.6593 7.0534 0.7172 O 0 0 0 0 0 0 -5.1307 5.7857 0.6135 C 0 0 0 0 0 0 -5.9532 4.7962 0.0407 C 0 0 0 0 0 0 -5.4943 3.4729 -0.1070 C 0 0 0 0 0 0 -4.1968 3.1145 0.3137 C 0 0 0 0 0 0 -3.3727 4.1003 0.8965 C 0 0 0 0 0 0 -3.8302 5.4245 1.0442 C 0 0 0 0 0 0 -3.7219 1.7360 0.1498 C 0 0 0 0 0 0 -2.4723 1.2151 -0.1316 C 0 0 0 0 0 0 -2.5365 -0.1559 -0.1301 O 0 0 0 0 0 0 -3.8390 -0.4023 0.1273 C 0 0 0 0 0 0 -4.5989 0.6631 0.2945 N 0 0 0 0 0 0 -4.1934 -1.7282 0.1748 N 0 0 0 0 0 0 -1.1757 1.8150 -0.4313 C 0 0 0 0 0 0 -1.0779 3.0073 -1.1791 C 0 0 0 0 0 0 0.1791 3.5716 -1.4680 C 0 0 0 0 0 0 1.3656 2.9552 -1.0268 C 0 0 0 0 0 0 1.2714 1.7503 -0.2884 C 0 0 0 0 0 0 0.0121 1.1884 -0.0001 C 0 0 0 0 0 0 2.5508 3.5766 -1.3531 O 0 0 0 0 0 0 3.7631 2.9702 -0.9304 C 0 0 0 0 0 0 -4.5927 7.8286 2.3295 H 0 0 0 0 0 0 -3.9434 8.2341 0.7219 H 0 0 0 0 0 0 -5.4112 9.0059 1.3098 H 0 0 0 0 0 0 -6.9488 5.0565 -0.2877 H 0 0 0 0 0 0 -6.1416 2.7274 -0.5462 H 0 0 0 0 0 0 -2.3810 3.8424 1.2387 H 0 0 0 0 0 0 -3.1633 6.1437 1.4939 H 0 0 0 0 0 0 -5.1670 -1.9793 0.2380 H 0 0 0 0 0 0 -3.5389 -2.4388 -0.1096 H 0 0 0 0 0 0 -1.9703 3.4973 -1.5411 H 0 0 0 0 0 0 0.2363 4.4869 -2.0388 H 0 0 0 0 0 0 2.1497 1.2352 0.0682 H 0 0 0 0 0 0 -0.0412 0.2676 0.5626 H 0 0 0 0 0 0 3.8178 2.9043 0.1570 H 0 0 0 0 0 0 3.8819 1.9747 -1.3603 H 0 0 0 0 0 0 4.6045 3.5762 -1.2662 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 13 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 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 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 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03280829 > -13.0965 > 8.24405e-05 > 1 > ZINC03280829-975 $$$$ ZINC03292392 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -5.1228 5.5187 0.3546 C 0 0 0 0 0 0 -3.7896 6.2049 0.1383 C 0 0 0 0 0 0 -3.7432 7.5833 -0.1519 C 0 0 0 0 0 0 -2.5034 8.2211 -0.3421 C 0 0 0 0 0 0 -1.3074 7.4789 -0.2515 C 0 0 0 0 0 0 -1.3398 6.0887 0.0089 C 0 0 0 0 0 0 -2.5917 5.4639 0.2187 C 0 0 0 0 0 0 -0.0453 5.3374 0.0398 C 0 0 0 0 0 0 1.0701 5.9670 0.0522 N 0 0 0 0 0 0 1.0983 7.4228 0.1137 C 0 0 2 0 0 0 1.3688 7.7819 1.1082 H 0 0 0 0 0 0 -0.1058 8.0709 -0.3747 N 0 0 0 0 0 0 0.1662 8.6953 -1.5660 N 0 0 0 0 0 0 1.3726 8.6218 -1.8511 N 0 0 0 0 0 0 2.0245 7.9431 -0.8680 N 0 0 2 0 0 0 -0.0060 3.8553 0.0300 C 0 0 0 0 0 0 0.7389 3.1638 1.0102 C 0 0 0 0 0 0 0.7842 1.7555 1.0017 C 0 0 0 0 0 0 0.0923 1.0342 0.0091 C 0 0 0 0 0 0 -0.6401 1.7203 -0.9794 C 0 0 0 0 0 0 -0.6862 3.1285 -0.9724 C 0 0 0 0 0 0 -5.5026 5.1276 -0.5895 H 0 0 0 0 0 0 -5.0257 4.6894 1.0560 H 0 0 0 0 0 0 -5.8589 6.2144 0.7588 H 0 0 0 0 0 0 -4.6542 8.1602 -0.2202 H 0 0 0 0 0 0 -2.4664 9.2816 -0.5448 H 0 0 0 0 0 0 -2.6396 4.4078 0.4402 H 0 0 0 0 0 0 2.8021 7.3605 -1.1514 H 0 0 0 0 0 0 1.2776 3.7164 1.7672 H 0 0 0 0 0 0 1.3542 1.2298 1.7542 H 0 0 0 0 0 0 0.1304 -0.0458 0.0013 H 0 0 0 0 0 0 -1.1618 1.1667 -1.7468 H 0 0 0 0 0 0 -1.2402 3.6504 -1.7399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03292392 > 10_S_12_15_9_11 > 6.91726 > 0.000104662 > 1 > 10_S_12_15_9_11 > 15_R_14_10_28 > 10_S_12_15_9_11 > 15_R_14_10_28 > ZINC03292392-976 $$$$ ZINC03292394 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.1971 1.4887 -0.1289 C 0 0 0 0 0 0 0.0912 -0.0223 -0.1069 C 0 0 0 0 0 0 -0.0095 -0.7412 -1.3149 C 0 0 0 0 0 0 -0.1184 -2.1440 -1.2921 C 0 0 0 0 0 0 -0.1174 -2.8313 -0.0604 C 0 0 0 0 0 0 0.0138 -2.1256 1.1587 C 0 0 0 0 0 0 0.1015 -0.7140 1.1227 C 0 0 0 0 0 0 0.0650 -2.9072 2.4345 C 0 0 0 0 0 0 -0.2239 -4.1550 2.4430 N 0 0 0 0 0 0 -0.6808 -4.8179 1.2281 C 0 0 1 0 0 0 -1.7564 -5.0016 1.2459 H 0 0 0 0 0 0 -0.2745 -4.1662 -0.0042 N 0 0 0 0 0 0 0.6711 -4.9357 -0.6342 N 0 0 0 0 0 0 0.8493 -6.0113 -0.0399 N 0 0 0 0 0 0 0.0301 -6.0643 1.0455 N 0 0 1 0 0 0 0.4731 -2.2803 3.7146 C 0 0 0 0 0 0 1.6951 -1.5780 3.8093 C 0 0 0 0 0 0 2.0798 -0.9892 5.0303 C 0 0 0 0 0 0 1.2498 -1.1077 6.1622 C 0 0 0 0 0 0 0.0374 -1.8198 6.0760 C 0 0 0 0 0 0 -0.3488 -2.4089 4.8556 C 0 0 0 0 0 0 1.2437 1.7924 -0.1629 H 0 0 0 0 0 0 -0.3089 1.9029 -1.0016 H 0 0 0 0 0 0 -0.2587 1.9250 0.7606 H 0 0 0 0 0 0 -0.0141 -0.2227 -2.2628 H 0 0 0 0 0 0 -0.2157 -2.6939 -2.2169 H 0 0 0 0 0 0 0.1807 -0.1527 2.0421 H 0 0 0 0 0 0 0.3858 -6.5394 1.8654 H 0 0 0 0 0 0 2.3412 -1.4939 2.9468 H 0 0 0 0 0 0 3.0147 -0.4520 5.0999 H 0 0 0 0 0 0 1.5468 -0.6592 7.0994 H 0 0 0 0 0 0 -0.5947 -1.9192 6.9466 H 0 0 0 0 0 0 -1.2750 -2.9626 4.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03292394 > 10_R_12_15_9_11 > 6.9173 > 0.000140778 > 1 > 10_R_12_15_9_11 > 15_S_14_10_28 > 10_R_12_15_9_11 > 15_S_14_10_28 > ZINC03292394-977 $$$$ ZINC03297237 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.7495 3.3140 -0.1863 C 0 0 0 0 0 0 -0.7014 4.2447 -0.0754 C 0 0 0 0 0 0 0.6275 3.7953 0.0367 C 0 0 0 0 0 0 0.9256 2.4131 0.0342 C 0 0 0 0 0 0 -0.1377 1.4778 -0.0635 C 0 0 0 0 0 0 -1.4672 1.9357 -0.1786 C 0 0 0 0 0 0 0.1182 -0.0208 -0.0599 C 0 0 0 0 0 0 1.4863 -0.3938 0.5192 C 0 0 0 0 0 0 2.5943 0.4604 -0.1009 C 0 0 0 0 0 0 2.3827 1.9644 0.1651 C 0 0 1 0 0 0 2.6571 2.1674 1.2030 H 0 0 0 0 0 0 3.2393 2.7502 -0.7149 N 0 0 0 0 0 0 4.5282 3.0324 -0.4852 C 0 0 0 0 0 0 5.1303 2.6457 0.5125 O 0 0 0 0 0 0 5.1979 3.9127 -1.4971 C 0 0 0 0 0 0 4.9234 3.8086 -2.8757 C 0 0 0 0 0 0 5.6024 4.6500 -3.7776 C 0 0 0 0 0 0 6.5447 5.5591 -3.2675 C 0 0 0 0 0 0 7.2105 6.3827 -4.1188 O 0 0 0 0 0 0 6.8262 5.6540 -1.9589 N 0 0 0 0 0 0 6.9966 6.2297 -5.0225 H 0 0 0 0 0 0 6.1791 4.8417 -1.0957 C 0 0 0 0 0 0 -2.7707 3.6565 -0.2709 H 0 0 0 0 0 0 -0.9170 5.3034 -0.0704 H 0 0 0 0 0 0 1.4206 4.5225 0.1370 H 0 0 0 0 0 0 -2.2798 1.2281 -0.2594 H 0 0 0 0 0 0 -0.6688 -0.5258 0.5021 H 0 0 0 0 0 0 0.0438 -0.3758 -1.0886 H 0 0 0 0 0 0 1.4792 -0.2366 1.5988 H 0 0 0 0 0 0 1.6846 -1.4542 0.3610 H 0 0 0 0 0 0 3.5711 0.1491 0.2725 H 0 0 0 0 0 0 2.6032 0.2748 -1.1758 H 0 0 0 0 0 0 2.7887 3.1550 -1.5188 H 0 0 0 0 0 0 4.2044 3.0931 -3.2469 H 0 0 0 0 0 0 5.3966 4.5832 -4.8353 H 0 0 0 0 0 0 6.4462 4.9531 -0.0546 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 22 36 1 0 0 0 M END > ZINC03297237 > 10_R_12_4_9_11 > -43.2368 > 0.0001075 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03297237-978 $$$$ ZINC03297237 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.7495 3.3140 -0.1863 C 0 0 0 0 0 0 -0.7014 4.2447 -0.0754 C 0 0 0 0 0 0 0.6275 3.7953 0.0367 C 0 0 0 0 0 0 0.9256 2.4131 0.0342 C 0 0 0 0 0 0 -0.1377 1.4778 -0.0635 C 0 0 0 0 0 0 -1.4672 1.9357 -0.1786 C 0 0 0 0 0 0 0.1182 -0.0208 -0.0599 C 0 0 0 0 0 0 1.4863 -0.3938 0.5192 C 0 0 0 0 0 0 2.5943 0.4604 -0.1009 C 0 0 0 0 0 0 2.3827 1.9644 0.1651 C 0 0 1 0 0 0 2.6571 2.1674 1.2030 H 0 0 0 0 0 0 3.2393 2.7502 -0.7149 N 0 0 0 0 0 0 4.5282 3.0324 -0.4852 C 0 0 0 0 0 0 5.1303 2.6457 0.5125 O 0 0 0 0 0 0 5.1979 3.9127 -1.4971 C 0 0 0 0 0 0 4.9234 3.8086 -2.8757 C 0 0 0 0 0 0 5.6024 4.6500 -3.7776 C 0 0 0 0 0 0 6.5447 5.5591 -3.2675 C 0 0 0 0 0 0 7.2105 6.3827 -4.1188 O 0 0 0 0 0 0 6.8262 5.6540 -1.9589 N 0 0 0 0 0 0 6.9966 6.2297 -5.0225 H 0 0 0 0 0 0 6.1791 4.8417 -1.0957 C 0 0 0 0 0 0 -2.7707 3.6565 -0.2709 H 0 0 0 0 0 0 -0.9170 5.3034 -0.0704 H 0 0 0 0 0 0 1.4206 4.5225 0.1370 H 0 0 0 0 0 0 -2.2798 1.2281 -0.2594 H 0 0 0 0 0 0 -0.6688 -0.5258 0.5021 H 0 0 0 0 0 0 0.0438 -0.3758 -1.0886 H 0 0 0 0 0 0 1.4792 -0.2366 1.5988 H 0 0 0 0 0 0 1.6846 -1.4542 0.3610 H 0 0 0 0 0 0 3.5711 0.1491 0.2725 H 0 0 0 0 0 0 2.6032 0.2748 -1.1758 H 0 0 0 0 0 0 2.7887 3.1550 -1.5188 H 0 0 0 0 0 0 4.2044 3.0931 -3.2469 H 0 0 0 0 0 0 5.3966 4.5832 -4.8353 H 0 0 0 0 0 0 6.4462 4.9531 -0.0546 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 22 36 1 0 0 0 M END > ZINC03297237 > 10_R_12_4_9_11 > -43.2368 > 0.0001075 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03297237-979 $$$$ ZINC03297239 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2425 1.3507 -0.2289 C 0 0 0 0 0 0 1.4209 2.7385 -0.0903 C 0 0 0 0 0 0 0.3017 3.5789 0.0568 C 0 0 0 0 0 0 -1.0075 3.0447 0.0621 C 0 0 0 0 0 0 -1.1809 1.6415 -0.0636 C 0 0 0 0 0 0 -0.0544 0.8054 -0.2138 C 0 0 0 0 0 0 -2.5623 1.0065 -0.0533 C 0 0 0 0 0 0 -3.6336 1.9123 0.5617 C 0 0 0 0 0 0 -3.5630 3.3222 -0.0289 C 0 0 0 0 0 0 -2.1981 3.9908 0.2315 C 0 0 2 0 0 0 -2.1700 4.3092 1.2763 H 0 0 0 0 0 0 -2.0460 5.1604 -0.6256 N 0 0 0 0 0 0 -2.5370 6.3783 -0.3619 C 0 0 0 0 0 0 -3.1811 6.6350 0.6514 O 0 0 0 0 0 0 -2.2033 7.4499 -1.3557 C 0 0 0 0 0 0 -2.1549 7.1948 -2.7411 C 0 0 0 0 0 0 -1.8569 8.2496 -3.6247 C 0 0 0 0 0 0 -1.6307 9.5292 -3.0898 C 0 0 0 0 0 0 -1.3393 10.5621 -3.9232 O 0 0 0 0 0 0 -1.6918 9.7865 -1.7743 N 0 0 0 0 0 0 -1.3583 10.3190 -4.8322 H 0 0 0 0 0 0 -1.9843 8.7752 -0.9284 C 0 0 0 0 0 0 2.1002 0.7033 -0.3404 H 0 0 0 0 0 0 2.4165 3.1582 -0.0910 H 0 0 0 0 0 0 0.4559 4.6417 0.1781 H 0 0 0 0 0 0 -0.1812 -0.2628 -0.3161 H 0 0 0 0 0 0 -2.8286 0.7672 -1.0836 H 0 0 0 0 0 0 -2.5267 0.0599 0.4876 H 0 0 0 0 0 0 -4.6231 1.4807 0.4088 H 0 0 0 0 0 0 -3.4838 1.9716 1.6407 H 0 0 0 0 0 0 -3.7372 3.2483 -1.1032 H 0 0 0 0 0 0 -4.3656 3.9443 0.3702 H 0 0 0 0 0 0 -1.4695 5.0347 -1.4410 H 0 0 0 0 0 0 -2.3453 6.2056 -3.1311 H 0 0 0 0 0 0 -1.8117 8.0652 -4.6874 H 0 0 0 0 0 0 -2.0276 9.0357 0.1193 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 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 11 1 0 0 0 10 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 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 22 36 1 0 0 0 M END > ZINC03297239 > 10_S_12_4_9_11 > -43.2368 > 0.000151596 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC03297239-980 $$$$ ZINC03297239 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2425 1.3507 -0.2289 C 0 0 0 0 0 0 1.4209 2.7385 -0.0903 C 0 0 0 0 0 0 0.3017 3.5789 0.0568 C 0 0 0 0 0 0 -1.0075 3.0447 0.0621 C 0 0 0 0 0 0 -1.1809 1.6415 -0.0636 C 0 0 0 0 0 0 -0.0544 0.8054 -0.2138 C 0 0 0 0 0 0 -2.5623 1.0065 -0.0533 C 0 0 0 0 0 0 -3.6336 1.9123 0.5617 C 0 0 0 0 0 0 -3.5630 3.3222 -0.0289 C 0 0 0 0 0 0 -2.1981 3.9908 0.2315 C 0 0 2 0 0 0 -2.1700 4.3092 1.2763 H 0 0 0 0 0 0 -2.0460 5.1604 -0.6256 N 0 0 0 0 0 0 -2.5370 6.3783 -0.3619 C 0 0 0 0 0 0 -3.1811 6.6350 0.6514 O 0 0 0 0 0 0 -2.2033 7.4499 -1.3557 C 0 0 0 0 0 0 -2.1549 7.1948 -2.7411 C 0 0 0 0 0 0 -1.8569 8.2496 -3.6247 C 0 0 0 0 0 0 -1.6307 9.5292 -3.0898 C 0 0 0 0 0 0 -1.3393 10.5621 -3.9232 O 0 0 0 0 0 0 -1.6918 9.7865 -1.7743 N 0 0 0 0 0 0 -1.3583 10.3190 -4.8322 H 0 0 0 0 0 0 -1.9843 8.7752 -0.9284 C 0 0 0 0 0 0 2.1002 0.7033 -0.3404 H 0 0 0 0 0 0 2.4165 3.1582 -0.0910 H 0 0 0 0 0 0 0.4559 4.6417 0.1781 H 0 0 0 0 0 0 -0.1812 -0.2628 -0.3161 H 0 0 0 0 0 0 -2.8286 0.7672 -1.0836 H 0 0 0 0 0 0 -2.5267 0.0599 0.4876 H 0 0 0 0 0 0 -4.6231 1.4807 0.4088 H 0 0 0 0 0 0 -3.4838 1.9716 1.6407 H 0 0 0 0 0 0 -3.7372 3.2483 -1.1032 H 0 0 0 0 0 0 -4.3656 3.9443 0.3702 H 0 0 0 0 0 0 -1.4695 5.0347 -1.4410 H 0 0 0 0 0 0 -2.3453 6.2056 -3.1311 H 0 0 0 0 0 0 -1.8117 8.0652 -4.6874 H 0 0 0 0 0 0 -2.0276 9.0357 0.1193 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 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 11 1 0 0 0 10 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 2 0 0 0 15 22 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 22 36 1 0 0 0 M END > ZINC03297239 > 10_S_12_4_9_11 > -43.2368 > 0.000151596 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC03297239-981 $$$$ ZINC03298698 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.2887 1.1227 -0.1435 C 0 0 0 0 0 0 -0.8455 1.5290 1.1551 N 0 0 0 0 0 0 -0.8762 2.9275 1.4533 C 0 0 0 0 0 0 -1.4086 3.3222 2.6942 C 0 0 0 0 0 0 -1.4530 4.6887 3.0249 C 0 0 0 0 0 0 -0.9636 5.6230 2.0967 C 0 0 0 0 0 0 -0.4463 5.1619 0.8708 C 0 0 0 0 0 0 -0.4075 3.8447 0.5729 N 0 0 0 0 0 0 0.0826 6.0794 -0.1634 C 0 0 0 0 0 0 -0.4256 7.3926 -0.3034 C 0 0 0 0 0 0 0.0838 8.2710 -1.2804 C 0 0 0 0 0 0 1.1158 7.8483 -2.1375 C 0 0 0 0 0 0 1.6336 6.5463 -2.0157 C 0 0 0 0 0 0 1.1195 5.6730 -1.0370 C 0 0 0 0 0 0 -1.9106 2.2723 3.6293 C 0 0 0 0 0 0 -2.3871 2.5572 4.7253 O 0 0 0 0 0 0 -1.8079 1.0111 3.1999 N 0 0 0 0 0 0 -2.1423 0.2947 3.8228 H 0 0 0 0 0 0 -1.3070 0.5870 2.0262 C 0 0 0 0 0 0 -1.2865 -0.6204 1.7912 O 0 0 0 0 0 0 -0.3045 0.0477 -0.3268 H 0 0 0 0 0 0 0.7486 1.4496 -0.2206 H 0 0 0 0 0 0 -0.8478 1.5955 -0.9516 H 0 0 0 0 0 0 -1.8523 5.0189 3.9734 H 0 0 0 0 0 0 -0.9758 6.6762 2.3338 H 0 0 0 0 0 0 -1.2259 7.7330 0.3364 H 0 0 0 0 0 0 -0.3203 9.2688 -1.3739 H 0 0 0 0 0 0 1.5074 8.5195 -2.8884 H 0 0 0 0 0 0 2.4247 6.2144 -2.6725 H 0 0 0 0 0 0 1.5260 4.6752 -0.9535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03298698 > -56.5258 > 0.000164112 > 1 > ZINC03298698-982 $$$$ ZINC03305421 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 10.5348 4.6208 -0.0766 C 0 0 0 0 0 0 9.3299 5.5659 -0.0603 C 0 0 0 0 0 0 8.1348 4.8023 -0.0527 O 0 0 0 0 0 0 6.9554 5.4353 -0.0382 C 0 0 0 0 0 0 6.8242 6.6579 -0.0307 O 0 0 0 0 0 0 5.9609 4.4782 -0.0335 N 0 0 0 0 0 0 4.5683 4.6938 -0.0191 C 0 0 0 0 0 0 3.7880 3.6089 -0.0171 N 0 0 0 0 0 0 2.4565 4.0185 -0.0023 C 0 0 0 0 0 0 1.2282 3.2041 0.0053 C 0 0 0 0 0 0 1.2917 1.7859 -0.0025 C 0 0 0 0 0 0 0.1444 0.9697 0.0043 C 0 0 0 0 0 0 -1.1304 1.5561 0.0196 C 0 0 0 0 0 0 -1.2430 2.9555 0.0278 C 0 0 0 0 0 0 -0.0843 3.7605 0.0208 C 0 0 0 0 0 0 -0.2251 5.1597 0.0293 C 0 0 0 0 0 0 0.9118 5.9849 0.0226 C 0 0 0 0 0 0 2.2036 5.4249 0.0073 C 0 0 0 0 0 0 3.7511 6.2712 -0.0032 S 0 0 0 0 0 0 10.5222 3.9847 -0.9619 H 0 0 0 0 0 0 11.4682 5.1837 -0.0827 H 0 0 0 0 0 0 10.5391 3.9757 0.8022 H 0 0 0 0 0 0 9.3484 6.2151 -0.9370 H 0 0 0 0 0 0 9.3653 6.2062 0.8225 H 0 0 0 0 0 0 6.2805 3.5244 -0.0415 H 0 0 0 0 0 0 2.2638 1.3144 -0.0142 H 0 0 0 0 0 0 0.2467 -0.1059 -0.0021 H 0 0 0 0 0 0 -2.0160 0.9371 0.0249 H 0 0 0 0 0 0 -2.2236 3.4088 0.0395 H 0 0 0 0 0 0 -1.2072 5.6100 0.0410 H 0 0 0 0 0 0 0.7960 7.0588 0.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC03305421 > -4.83017 > 9.19121e-05 > 1 > ZINC03305421-983 $$$$ ZINC03308561 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.7162 6.8490 -0.7253 C 0 0 0 0 0 0 -2.6882 7.8529 -0.2300 C 0 0 0 0 0 0 -3.0302 9.2216 -0.1965 C 0 0 0 0 0 0 -2.1022 10.1771 0.2556 C 0 0 0 0 0 0 -0.8266 9.7669 0.6813 C 0 0 0 0 0 0 -0.4773 8.4040 0.6520 C 0 0 0 0 0 0 -1.3998 7.4347 0.1884 C 0 0 0 0 0 0 -1.1096 6.0427 0.1548 N 0 0 0 0 0 0 0.0726 5.3949 0.2017 C 0 0 0 0 0 0 1.1689 5.9509 0.2875 O 0 0 0 0 0 0 -0.0445 3.9057 0.1233 C 0 0 0 0 0 0 1.1828 3.1276 0.1727 C 0 0 0 0 0 0 1.0968 1.7780 0.1016 C 0 0 0 0 0 0 -0.1889 1.0907 -0.0225 C 0 0 0 0 0 0 -0.3052 -0.1288 -0.0897 O 0 0 0 0 0 0 -1.2631 1.9334 -0.0577 N 0 0 0 0 0 0 -1.1970 3.3189 0.0131 N 0 0 0 0 0 0 -2.6119 1.3823 -0.1781 C 0 0 0 0 0 0 -3.9791 6.1487 0.0678 H 0 0 0 0 0 0 -4.6316 7.3449 -1.0491 H 0 0 0 0 0 0 -3.3244 6.2889 -1.5749 H 0 0 0 0 0 0 -4.0081 9.5493 -0.5182 H 0 0 0 0 0 0 -2.3692 11.2239 0.2786 H 0 0 0 0 0 0 -0.1124 10.4965 1.0342 H 0 0 0 0 0 0 0.5063 8.1268 0.9992 H 0 0 0 0 0 0 -1.9059 5.4361 0.0293 H 0 0 0 0 0 0 2.1375 3.6250 0.2641 H 0 0 0 0 0 0 1.9962 1.1816 0.1364 H 0 0 0 0 0 0 -2.8281 0.7173 0.6597 H 0 0 0 0 0 0 -3.3777 2.1587 -0.1932 H 0 0 0 0 0 0 -2.7063 0.8027 -1.0979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03308561 > 41.4032 > 5.58346e-05 > 1 > ZINC03308561-984 $$$$ ZINC03318986 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.9455 -1.1946 -0.3750 C 0 0 0 0 0 0 4.9132 -0.0778 -0.2117 C 0 0 0 0 0 0 3.6201 -0.6646 -0.1875 O 0 0 0 0 0 0 2.5298 0.1632 -0.0331 C 0 0 0 0 0 0 1.2642 -0.4519 0.0064 C 0 0 0 0 0 0 0.0930 0.3133 0.1618 C 0 0 0 0 0 0 0.1666 1.7156 0.2893 C 0 0 0 0 0 0 1.4347 2.3411 0.2369 C 0 0 0 0 0 0 2.6047 1.5727 0.0816 C 0 0 0 0 0 0 -1.0586 2.4243 0.4221 N 0 0 0 0 0 0 -1.2858 3.6629 0.8973 C 0 0 0 0 0 0 -0.3999 4.3849 1.3523 O 0 0 0 0 0 0 -2.7009 4.0473 0.8478 C 0 0 0 0 0 0 -3.7305 3.2633 0.1669 C 0 0 0 0 0 0 -5.0192 3.6722 0.1638 C 0 0 0 0 0 0 -5.4326 4.9067 0.8346 C 0 0 0 0 0 0 -6.5867 5.3173 0.8694 O 0 0 0 0 0 0 -4.4382 5.5943 1.4318 N 0 0 0 0 0 0 -4.6856 6.4529 1.8996 H 0 0 0 0 0 0 -3.0959 5.1890 1.4476 C 0 0 0 0 0 0 5.7809 -1.7449 -1.3016 H 0 0 0 0 0 0 6.9576 -0.7909 -0.3990 H 0 0 0 0 0 0 5.8860 -1.9037 0.4509 H 0 0 0 0 0 0 4.9976 0.6239 -1.0431 H 0 0 0 0 0 0 5.1032 0.4646 0.7159 H 0 0 0 0 0 0 1.1952 -1.5260 -0.0834 H 0 0 0 0 0 0 -0.8599 -0.1940 0.1891 H 0 0 0 0 0 0 1.5372 3.4136 0.3067 H 0 0 0 0 0 0 3.5488 2.0938 0.0511 H 0 0 0 0 0 0 -1.8877 1.9104 0.1804 H 0 0 0 0 0 0 -3.4919 2.3557 -0.3650 H 0 0 0 0 0 0 -5.7705 3.0906 -0.3496 H 0 0 0 0 0 0 -2.4328 5.8592 1.9787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03318986 > 10.7831 > 9.64361e-05 > 1 > ZINC03318986-985 $$$$ ZINC03318986 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.9766 -1.1523 -0.3783 C 0 0 0 0 0 0 4.9133 -0.0558 -0.2963 C 0 0 0 0 0 0 3.6536 -0.6710 -0.0688 O 0 0 0 0 0 0 2.5452 0.1373 0.0576 C 0 0 0 0 0 0 1.3167 -0.5021 0.3099 C 0 0 0 0 0 0 0.1307 0.2420 0.4547 C 0 0 0 0 0 0 0.1522 1.6485 0.3559 C 0 0 0 0 0 0 1.3820 2.2963 0.0902 C 0 0 0 0 0 0 2.5669 1.5488 -0.0534 C 0 0 0 0 0 0 -1.0868 2.3321 0.4929 N 0 0 0 0 0 0 -1.3147 3.6325 0.7532 C 0 0 0 0 0 0 -0.4450 4.4562 1.0235 O 0 0 0 0 0 0 -2.7603 4.0281 0.7865 C 0 0 0 0 0 0 -3.6876 3.5438 -0.1580 C 0 0 0 0 0 0 -5.0273 3.9704 -0.0870 C 0 0 0 0 0 0 -5.3891 4.8810 0.9205 C 0 0 0 0 0 0 -6.6767 5.3058 1.0098 O 0 0 0 0 0 0 -4.5096 5.3618 1.8126 N 0 0 0 0 0 0 -7.2223 4.9822 0.3146 H 0 0 0 0 0 0 -3.2231 4.9581 1.7390 C 0 0 0 0 0 0 5.7603 -1.8447 -1.1921 H 0 0 0 0 0 0 6.9646 -0.7265 -0.5529 H 0 0 0 0 0 0 6.0167 -1.7258 0.5479 H 0 0 0 0 0 0 4.8978 0.5104 -1.2289 H 0 0 0 0 0 0 5.1554 0.6297 0.5175 H 0 0 0 0 0 0 1.2883 -1.5786 0.3943 H 0 0 0 0 0 0 -0.7924 -0.2835 0.6499 H 0 0 0 0 0 0 1.4433 3.3693 -0.0140 H 0 0 0 0 0 0 3.4807 2.0871 -0.2513 H 0 0 0 0 0 0 -1.9078 1.7537 0.4377 H 0 0 0 0 0 0 -3.3836 2.8560 -0.9336 H 0 0 0 0 0 0 -5.7486 3.6030 -0.8014 H 0 0 0 0 0 0 -2.5541 5.3799 2.4753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 20 33 1 0 0 0 M END > ZINC03318986 > -35.4737 > 6.4047e-05 > 1 > ZINC03318986-986 $$$$ ZINC03321702 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1898 -0.6680 -0.0375 C 0 0 0 0 0 0 -0.0440 0.0114 -0.0094 C 0 0 0 0 0 0 -0.0842 1.4169 0.0184 C 0 0 0 0 0 0 1.1270 2.1526 -0.0074 C 0 0 0 0 0 0 2.3582 1.4715 -0.0238 C 0 0 0 0 0 0 2.4065 0.0585 -0.0399 C 0 0 0 0 0 0 3.7348 -0.6125 -0.0632 C 0 0 0 0 0 0 4.8006 0.0000 -0.0746 O 0 0 0 0 0 0 3.7530 -2.1415 -0.0721 C 0 0 0 0 0 0 5.1373 -2.6394 -0.0865 N 0 3 0 0 0 0 5.7449 -2.8776 -1.2783 C 0 0 0 0 0 0 7.0601 -3.3841 -1.3239 C 0 0 0 0 0 0 7.7313 -3.6445 -0.1140 C 0 0 0 0 0 0 7.0813 -3.3959 1.1099 C 0 0 0 0 0 0 5.7656 -2.8890 1.0921 C 0 0 0 0 0 0 8.9716 -4.1263 -0.1271 N 0 0 0 0 0 0 1.1296 3.5275 -0.0075 O 0 0 0 0 0 0 -0.1219 4.1203 -0.3416 C 0 0 0 0 0 0 -1.2478 3.4204 0.4362 C 0 0 0 0 0 0 -1.3053 2.0475 0.0609 O 0 0 0 0 0 0 1.1612 -1.7468 -0.0531 H 0 0 0 0 0 0 -0.9726 -0.5419 -0.0007 H 0 0 0 0 0 0 3.2681 2.0564 -0.0322 H 0 0 0 0 0 0 3.2623 -2.5392 0.8160 H 0 0 0 0 0 0 3.2474 -2.5290 -0.9563 H 0 0 0 0 0 0 5.1751 -2.6518 -2.1679 H 0 0 0 0 0 0 7.5405 -3.5648 -2.2778 H 0 0 0 0 0 0 7.5783 -3.5857 2.0535 H 0 0 0 0 0 0 5.2114 -2.6719 1.9936 H 0 0 0 0 0 0 9.5074 -4.2915 0.7172 H 0 0 0 0 0 0 9.4926 -4.2833 -0.9821 H 0 0 0 0 0 0 -0.0892 5.1808 -0.0908 H 0 0 0 0 0 0 -0.2911 4.0481 -1.4169 H 0 0 0 0 0 0 -1.0859 3.5041 1.5119 H 0 0 0 0 0 0 -2.2083 3.8874 0.2173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 10 1 M END > ZINC03321702 > -2.00921 > 4.95904e-05 > 1 > ZINC03321702-987 $$$$ ZINC03327377 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.2323 -3.4515 1.1543 C 0 0 0 0 0 0 6.5860 -2.1025 0.9174 C 0 0 0 0 0 0 5.2526 -2.0240 0.4678 C 0 0 0 0 0 0 4.6528 -0.7693 0.2453 C 0 0 0 0 0 0 5.3801 0.4205 0.4699 C 0 0 0 0 0 0 6.7143 0.3364 0.9171 C 0 0 0 0 0 0 7.3158 -0.9175 1.1398 C 0 0 0 0 0 0 4.8445 1.6384 0.2631 N 0 0 0 0 0 0 3.5654 1.9991 -0.3287 C 0 0 2 0 0 0 3.3575 1.3609 -1.1885 H 0 0 0 0 0 0 3.5578 3.4542 -0.8168 C 0 0 0 0 0 0 4.6258 4.0304 -1.0154 O 0 0 0 0 0 0 2.3953 4.0861 -1.0196 N 0 0 0 0 0 0 1.0919 3.6247 -0.6984 C 0 0 0 0 0 0 -0.0119 4.3275 -1.2267 C 0 0 0 0 0 0 -1.3260 3.9287 -0.9118 C 0 0 0 0 0 0 -1.5461 2.8302 -0.0585 C 0 0 0 0 0 0 -0.4503 2.1293 0.4809 C 0 0 0 0 0 0 0.8635 2.5228 0.1622 C 0 0 0 0 0 0 2.2189 1.6413 0.8553 S 0 0 0 0 0 0 7.7167 -3.8015 0.2425 H 0 0 0 0 0 0 7.9840 -3.3903 1.9418 H 0 0 0 0 0 0 6.4901 -4.1913 1.4556 H 0 0 0 0 0 0 4.6818 -2.9236 0.2913 H 0 0 0 0 0 0 3.6300 -0.7349 -0.0965 H 0 0 0 0 0 0 7.2884 1.2337 1.0946 H 0 0 0 0 0 0 8.3393 -0.9625 1.4818 H 0 0 0 0 0 0 5.4761 2.4324 0.2507 H 0 0 0 0 0 0 2.4792 5.0092 -1.4115 H 0 0 0 0 0 0 0.1392 5.1762 -1.8781 H 0 0 0 0 0 0 -2.1670 4.4693 -1.3226 H 0 0 0 0 0 0 -2.5542 2.5268 0.1857 H 0 0 0 0 0 0 -0.6159 1.2896 1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC03327377 > 9_S_20_8_11_10 > -3.71521 > 7.0723e-05 > 1 > 9_S_20_8_11_10 > 9_S_20_8_11_10 > ZINC03327377-988 $$$$ ZINC03327836 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7452 4.6253 3.3804 C 0 0 0 0 0 0 -3.5001 5.4317 3.0622 C 0 0 0 0 0 0 -2.7961 6.0813 4.0964 C 0 0 0 0 0 0 -1.6448 6.8297 3.7830 C 0 0 0 0 0 0 -1.2206 6.9043 2.4390 C 0 0 0 0 0 0 -1.9042 6.2586 1.4568 N 0 3 0 0 0 0 -3.0263 5.5433 1.7364 C 0 0 0 0 0 0 -1.4316 6.3620 0.0540 C 0 0 0 0 0 0 0.0104 5.8732 -0.0954 C 0 0 0 0 0 0 1.0107 6.7383 -0.3620 C 0 0 0 0 0 0 2.4294 6.3255 -0.4475 C 0 0 0 0 0 0 3.3200 7.1332 -0.6819 O 0 0 0 0 0 0 2.6834 5.0069 -0.2133 O 0 0 0 0 0 0 1.6960 4.0749 0.0173 C 0 0 0 0 0 0 0.3288 4.4410 0.0736 C 0 0 0 0 0 0 -0.6478 3.4327 0.2531 C 0 0 0 0 0 0 -0.2605 2.0900 0.4180 C 0 0 0 0 0 0 1.0991 1.7357 0.3893 C 0 0 0 0 0 0 2.0761 2.7273 0.1821 C 0 0 0 0 0 0 1.4464 0.4289 0.5541 O 0 0 0 0 0 0 -5.4059 5.1839 4.0455 H 0 0 0 0 0 0 -5.3102 4.3788 2.4805 H 0 0 0 0 0 0 -4.4781 3.6922 3.8789 H 0 0 0 0 0 0 -3.1369 6.0108 5.1232 H 0 0 0 0 0 0 -1.0981 7.3384 4.5690 H 0 0 0 0 0 0 -0.3491 7.4657 2.1342 H 0 0 0 0 0 0 -3.5242 5.0738 0.9007 H 0 0 0 0 0 0 -1.5170 7.4155 -0.2170 H 0 0 0 0 0 0 -2.0990 5.8061 -0.6054 H 0 0 0 0 0 0 0.8198 7.7926 -0.5050 H 0 0 0 0 0 0 -1.7039 3.6415 0.2503 H 0 0 0 0 0 0 -1.0064 1.3189 0.5568 H 0 0 0 0 0 0 3.1239 2.4648 0.1411 H 0 0 0 0 0 0 2.3708 0.2390 0.4782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 6 1 M END > ZINC03327836 > 44.0131 > 8.76027e-05 > 1 > ZINC03327836-989 $$$$ ZINC03327873 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.0458 -0.4843 0.0012 C 0 0 0 0 0 0 6.3488 -1.0182 -0.1026 C 0 0 0 0 0 0 7.4409 -0.1507 0.0600 C 0 0 0 0 0 0 7.2530 1.2006 0.3142 C 0 0 0 0 0 0 5.9644 1.7507 0.4213 C 0 0 0 0 0 0 4.8441 0.8980 0.2725 C 0 0 0 0 0 0 3.5590 1.4985 0.3657 N 0 0 0 0 0 0 2.3658 0.9201 0.5933 C 0 0 0 0 0 0 2.2009 -0.2649 0.8704 O 0 0 0 0 0 0 1.1959 1.8576 0.5803 C 0 0 0 0 0 0 1.0726 2.8816 -0.3801 C 0 0 0 0 0 0 -0.0611 3.7157 -0.3535 C 0 0 0 0 0 0 -1.0410 3.4849 0.6271 C 0 0 0 0 0 0 -2.1432 4.2783 0.6733 O 0 0 0 0 0 0 -0.9413 2.5011 1.5342 N 0 0 0 0 0 0 -2.1820 4.8984 -0.0335 H 0 0 0 0 0 0 0.1428 1.6963 1.5028 C 0 0 0 0 0 0 8.5643 1.9250 0.4499 C 0 0 0 0 0 0 9.6149 0.8666 0.0350 C 0 0 0 0 0 0 8.9006 -0.5058 -0.0076 C 0 0 0 0 0 0 4.2120 -1.1563 -0.1370 H 0 0 0 0 0 0 6.4978 -2.0690 -0.3038 H 0 0 0 0 0 0 5.8458 2.8053 0.6217 H 0 0 0 0 0 0 3.5479 2.5020 0.3036 H 0 0 0 0 0 0 1.8316 3.0306 -1.1344 H 0 0 0 0 0 0 -0.1651 4.5070 -1.0806 H 0 0 0 0 0 0 0.1718 0.9155 2.2492 H 0 0 0 0 0 0 8.5993 2.8116 -0.1841 H 0 0 0 0 0 0 8.7002 2.2313 1.4877 H 0 0 0 0 0 0 9.9570 1.1031 -0.9732 H 0 0 0 0 0 0 10.4955 0.8670 0.6778 H 0 0 0 0 0 0 9.1622 -1.1165 0.8572 H 0 0 0 0 0 0 9.1337 -1.0656 -0.9141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03327873 > -22.4815 > 0.000139171 > 1 > ZINC03327873-990 $$$$ ZINC03327873 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.0458 -0.4843 0.0012 C 0 0 0 0 0 0 6.3488 -1.0182 -0.1026 C 0 0 0 0 0 0 7.4409 -0.1507 0.0600 C 0 0 0 0 0 0 7.2530 1.2006 0.3142 C 0 0 0 0 0 0 5.9644 1.7507 0.4213 C 0 0 0 0 0 0 4.8441 0.8980 0.2725 C 0 0 0 0 0 0 3.5590 1.4985 0.3657 N 0 0 0 0 0 0 2.3658 0.9201 0.5933 C 0 0 0 0 0 0 2.2009 -0.2649 0.8704 O 0 0 0 0 0 0 1.1959 1.8576 0.5803 C 0 0 0 0 0 0 1.0726 2.8816 -0.3801 C 0 0 0 0 0 0 -0.0611 3.7157 -0.3535 C 0 0 0 0 0 0 -1.0410 3.4849 0.6271 C 0 0 0 0 0 0 -2.1432 4.2783 0.6733 O 0 0 0 0 0 0 -0.9413 2.5011 1.5342 N 0 0 0 0 0 0 -2.1820 4.8984 -0.0335 H 0 0 0 0 0 0 0.1428 1.6963 1.5028 C 0 0 0 0 0 0 8.5643 1.9250 0.4499 C 0 0 0 0 0 0 9.6149 0.8666 0.0350 C 0 0 0 0 0 0 8.9006 -0.5058 -0.0076 C 0 0 0 0 0 0 4.2120 -1.1563 -0.1370 H 0 0 0 0 0 0 6.4978 -2.0690 -0.3038 H 0 0 0 0 0 0 5.8458 2.8053 0.6217 H 0 0 0 0 0 0 3.5479 2.5020 0.3036 H 0 0 0 0 0 0 1.8316 3.0306 -1.1344 H 0 0 0 0 0 0 -0.1651 4.5070 -1.0806 H 0 0 0 0 0 0 0.1718 0.9155 2.2492 H 0 0 0 0 0 0 8.5993 2.8116 -0.1841 H 0 0 0 0 0 0 8.7002 2.2313 1.4877 H 0 0 0 0 0 0 9.9570 1.1031 -0.9732 H 0 0 0 0 0 0 10.4955 0.8670 0.6778 H 0 0 0 0 0 0 9.1622 -1.1165 0.8572 H 0 0 0 0 0 0 9.1337 -1.0656 -0.9141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03327873 > -22.4815 > 0.000139171 > 1 > ZINC03327873-991 $$$$ ZINC03328559 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6051 -4.7094 0.6508 C 0 0 0 0 0 0 2.0936 -4.8950 0.4070 C 0 0 0 0 0 0 2.6327 -6.1952 0.4949 C 0 0 0 0 0 0 4.0099 -6.4108 0.3108 C 0 0 0 0 0 0 4.8615 -5.3249 0.0418 C 0 0 0 0 0 0 4.3396 -4.0188 -0.0555 C 0 0 0 0 0 0 2.9489 -3.8012 0.1076 C 0 0 0 0 0 0 2.4630 -2.4716 0.0409 N 0 0 0 0 0 0 1.6497 -1.9712 -0.9035 C 0 0 0 0 0 0 1.0869 -2.6565 -1.7542 O 0 0 0 0 0 0 1.3798 -0.5193 -0.8499 C 0 0 0 0 0 0 0.3768 0.2082 -1.4364 C 0 0 0 0 0 0 0.4685 1.6071 -1.1707 C 0 0 0 0 0 0 1.5486 1.9402 -0.3907 C 0 0 0 0 0 0 2.4805 0.5209 0.0289 S 0 0 0 0 0 0 1.9121 3.2539 0.0452 N 0 3 0 0 0 0 1.2001 4.1903 -0.3012 O 0 0 0 0 0 0 2.9130 3.3757 0.7424 O 0 5 0 0 0 0 5.2824 -2.8654 -0.3547 C 0 0 0 0 0 0 0.0755 -4.6354 -0.2992 H 0 0 0 0 0 0 0.1883 -5.5510 1.2038 H 0 0 0 0 0 0 0.4094 -3.8064 1.2284 H 0 0 0 0 0 0 1.9900 -7.0366 0.7095 H 0 0 0 0 0 0 4.4138 -7.4104 0.3804 H 0 0 0 0 0 0 5.9183 -5.5035 -0.0930 H 0 0 0 0 0 0 2.9131 -1.8047 0.6450 H 0 0 0 0 0 0 -0.4077 -0.2235 -2.0424 H 0 0 0 0 0 0 -0.2471 2.3191 -1.5567 H 0 0 0 0 0 0 5.2975 -2.1587 0.4749 H 0 0 0 0 0 0 6.3020 -3.2158 -0.5168 H 0 0 0 0 0 0 4.9642 -2.3399 -1.2557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03328559 > 4.42374 > 0.000105784 > 1 > ZINC03328559-992 $$$$ ZINC03364026 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0469 2.1695 -0.1126 C 0 0 0 0 0 0 0.0093 1.2264 0.1569 C 0 0 0 0 0 0 -1.2348 1.6941 -0.1750 C 0 0 0 0 0 0 -1.1614 3.3071 -0.8350 S 0 0 0 0 0 0 0.5746 3.3411 -0.6480 C 0 0 0 0 0 0 -2.7751 0.8184 0.0165 S 0 0 0 0 0 0 -3.8129 1.5157 -0.7564 O 0 0 0 0 0 0 -2.4921 -0.6108 -0.1772 O 0 0 0 0 0 0 -3.2192 0.9555 1.6744 N 0 0 0 0 0 0 -3.2768 2.0463 2.4588 C 0 0 0 0 0 0 -3.5067 3.3400 1.9221 C 0 0 0 0 0 0 -3.5602 4.4735 2.7619 C 0 0 0 0 0 0 -3.3872 4.2877 4.1432 C 0 0 0 0 0 0 -3.1731 3.0242 4.6767 C 0 0 0 0 0 0 -3.1167 1.8849 3.8555 C 0 0 0 0 0 0 -3.0231 3.0737 6.1726 C 0 0 0 0 0 0 -3.3831 4.5359 6.5308 C 0 0 0 0 0 0 -3.4091 5.3455 5.2118 C 0 0 0 0 0 0 2.0868 1.9564 0.0915 H 0 0 0 0 0 0 0.1956 0.2484 0.5759 H 0 0 0 0 0 0 1.1318 4.2180 -0.9468 H 0 0 0 0 0 0 -3.2202 0.0660 2.1426 H 0 0 0 0 0 0 -3.6560 3.4789 0.8617 H 0 0 0 0 0 0 -3.7356 5.4562 2.3496 H 0 0 0 0 0 0 -2.9480 0.9126 4.2944 H 0 0 0 0 0 0 -3.6800 2.3551 6.6641 H 0 0 0 0 0 0 -1.9910 2.8434 6.4392 H 0 0 0 0 0 0 -4.3880 4.5449 6.9548 H 0 0 0 0 0 0 -2.7183 4.9661 7.2803 H 0 0 0 0 0 0 -2.5233 5.9740 5.1143 H 0 0 0 0 0 0 -4.2956 5.9757 5.1312 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03364026 > 1.70737 > 0.000137117 > 1 > ZINC03364026-993 $$$$ ZINC03372901 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.8708 -2.8229 1.6115 C 0 0 0 0 0 0 7.4326 -3.8850 0.8831 C 0 0 0 0 0 0 6.6936 -4.5004 -0.1428 C 0 0 0 0 0 0 5.3903 -4.0603 -0.4547 C 0 0 0 0 0 0 4.8175 -2.9709 0.2663 C 0 0 0 0 0 0 5.5728 -2.3734 1.3051 C 0 0 0 0 0 0 3.4281 -2.4474 -0.0089 C 0 0 0 0 0 0 2.4906 -3.2140 -0.2339 O 0 0 0 0 0 0 3.3440 -1.1056 -0.0438 N 0 0 0 0 0 0 2.2062 -0.2784 -0.2492 C 0 0 0 0 0 0 2.4393 1.0560 -0.6446 C 0 0 0 0 0 0 1.3621 1.9379 -0.8533 C 0 0 0 0 0 0 0.0390 1.5006 -0.6628 C 0 0 0 0 0 0 -0.2058 0.1716 -0.2305 C 0 0 0 0 0 0 0.8743 -0.7110 -0.0357 C 0 0 0 0 0 0 -1.4858 -0.2801 -0.0003 O 0 0 0 0 0 0 -2.4623 0.7482 0.1177 C 0 0 0 0 0 0 -2.2712 1.7692 -1.0145 C 0 0 0 0 0 0 -0.9927 2.3822 -0.8897 O 0 0 0 0 0 0 4.7446 -4.6958 -1.4464 N 0 0 0 0 0 0 7.4332 -2.3576 2.4086 H 0 0 0 0 0 0 8.4286 -4.2340 1.1133 H 0 0 0 0 0 0 7.1415 -5.3167 -0.6908 H 0 0 0 0 0 0 5.1521 -1.5692 1.8913 H 0 0 0 0 0 0 4.2320 -0.6372 0.0296 H 0 0 0 0 0 0 3.4455 1.4151 -0.8043 H 0 0 0 0 0 0 1.5477 2.9535 -1.1699 H 0 0 0 0 0 0 0.6540 -1.7152 0.2936 H 0 0 0 0 0 0 -3.4546 0.3004 0.0629 H 0 0 0 0 0 0 -2.3776 1.2296 1.0930 H 0 0 0 0 0 0 -2.3584 1.2879 -1.9898 H 0 0 0 0 0 0 -3.0395 2.5408 -0.9647 H 0 0 0 0 0 0 3.7350 -4.5801 -1.4616 H 0 0 0 0 0 0 5.0505 -5.6216 -1.7058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03372901 > 37.5858 > 0.000119967 > 1 > ZINC03372901-994 $$$$ ZINC03394993 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8938 6.3225 -1.8570 C 0 0 0 0 0 0 -4.3353 6.6141 -0.4549 C 0 0 0 0 0 0 -4.3394 8.1196 -0.1452 C 0 0 0 0 0 0 -5.0692 5.8721 0.5648 N 0 0 0 0 0 0 -4.6318 4.9181 1.4710 C 0 0 0 0 0 0 -5.6785 4.5586 2.2679 C 0 0 0 0 0 0 -6.7549 5.3300 1.7480 C 0 0 0 0 0 0 -6.3903 6.1103 0.7407 N 0 0 0 0 0 0 -3.3573 4.4304 1.6287 N 0 0 0 0 0 0 -2.8365 3.7166 0.7130 C 0 0 0 0 0 0 -1.4801 3.1841 0.8038 C 0 0 0 0 0 0 -0.4871 3.2887 1.7943 C 0 0 0 0 0 0 0.7475 2.6386 1.5618 C 0 0 0 0 0 0 0.9652 1.9087 0.3658 C 0 0 0 0 0 0 -0.0474 1.8163 -0.6178 C 0 0 0 0 0 0 -1.2655 2.4716 -0.3622 C 0 0 0 0 0 0 -2.5074 2.5806 -1.1517 C 0 0 0 0 0 0 -3.4035 3.2861 -0.5451 N 0 0 0 0 0 0 -2.6111 1.9695 -2.3811 N 0 0 0 0 0 0 -5.9262 6.6612 -1.9497 H 0 0 0 0 0 0 -4.3065 6.8208 -2.6275 H 0 0 0 0 0 0 -4.8783 5.2525 -2.0650 H 0 0 0 0 0 0 -3.2995 6.2776 -0.4302 H 0 0 0 0 0 0 -5.3510 8.5260 -0.1711 H 0 0 0 0 0 0 -3.9320 8.3122 0.8475 H 0 0 0 0 0 0 -3.7379 8.6728 -0.8660 H 0 0 0 0 0 0 -5.6795 3.8543 3.0849 H 0 0 0 0 0 0 -7.7838 5.3544 2.0762 H 0 0 0 0 0 0 -0.6701 3.8495 2.6997 H 0 0 0 0 0 0 1.5311 2.6997 2.3036 H 0 0 0 0 0 0 1.9148 1.4183 0.2051 H 0 0 0 0 0 0 0.1117 1.2625 -1.5303 H 0 0 0 0 0 0 -1.8819 1.4213 -2.8084 H 0 0 0 0 0 0 -3.4538 2.0218 -2.9341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03394993 > 20.1862 > 0.000181472 > 1 > ZINC03394993-995 $$$$ ZINC03401670 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.8834 -4.7380 -2.1447 C 0 0 0 0 0 0 1.8003 -4.3957 -0.7738 C 0 0 0 0 0 0 2.1486 -3.0989 -0.3337 C 0 0 0 0 0 0 2.5760 -2.1589 -1.2905 C 0 0 0 0 0 0 2.6595 -2.5027 -2.6350 C 0 0 0 0 0 0 2.3183 -3.7870 -3.0937 C 0 0 0 0 0 0 3.1529 -1.3430 -3.4495 C 0 0 0 0 0 0 3.3766 -0.2739 -2.3598 C 0 0 0 0 0 0 2.9503 -0.8835 -1.0969 N 0 0 0 0 0 0 3.1592 -0.2100 0.1806 C 0 0 0 0 0 0 2.8051 1.2708 0.1647 C 0 0 0 0 0 0 3.7551 2.2083 0.3375 C 0 0 0 0 0 0 3.4575 3.6563 0.3309 C 0 0 0 0 0 0 4.3362 4.5008 0.4834 O 0 0 0 0 0 0 2.1485 4.0016 0.1440 O 0 0 0 0 0 0 1.1408 3.0766 -0.0254 C 0 0 0 0 0 0 1.4035 1.6876 -0.0244 C 0 0 0 0 0 0 0.3344 0.7785 -0.1967 C 0 0 0 0 0 0 -0.9811 1.2478 -0.3735 C 0 0 0 0 0 0 -1.2381 2.6317 -0.3756 C 0 0 0 0 0 0 -0.1786 3.5413 -0.2010 C 0 0 0 0 0 0 -2.5079 3.0990 -0.5460 O 0 0 0 0 0 0 1.6153 -5.7339 -2.4672 H 0 0 0 0 0 0 1.4694 -5.1322 -0.0566 H 0 0 0 0 0 0 2.0846 -2.8461 0.7131 H 0 0 0 0 0 0 2.3891 -4.0399 -4.1413 H 0 0 0 0 0 0 4.0754 -1.5959 -3.9723 H 0 0 0 0 0 0 2.3981 -1.0351 -4.1732 H 0 0 0 0 0 0 2.7950 0.6242 -2.5721 H 0 0 0 0 0 0 4.4283 0.0093 -2.3014 H 0 0 0 0 0 0 4.2083 -0.3333 0.4529 H 0 0 0 0 0 0 2.5806 -0.6898 0.9699 H 0 0 0 0 0 0 4.7860 1.9229 0.4811 H 0 0 0 0 0 0 0.5116 -0.2865 -0.2047 H 0 0 0 0 0 0 -1.7814 0.5350 -0.5084 H 0 0 0 0 0 0 -0.3773 4.6031 -0.2019 H 0 0 0 0 0 0 -3.1561 2.4216 -0.6630 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 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 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 17 1 0 0 0 11 12 2 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03401670 > 14.4096 > 0.000118034 > 1 > ZINC03401670-996 $$$$ ZINC03422918 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4652 1.2921 -0.2186 C 0 0 0 0 0 0 1.1460 1.9208 -0.1743 N 0 0 0 0 0 0 0.0241 1.1477 -0.2695 C 0 0 0 0 0 0 0.0719 -0.0719 -0.3941 O 0 0 0 0 0 0 -1.2244 1.9089 -0.2093 C 0 0 0 0 0 0 -1.2351 3.2562 -0.0715 C 0 0 0 0 0 0 0.0365 3.9539 0.0177 C 0 0 0 0 0 0 1.1571 3.3027 -0.0333 N 0 0 0 0 0 0 0.0013 5.4419 0.1680 C 0 0 0 0 0 0 -1.0519 6.0789 0.2146 O 0 0 0 0 0 0 1.1986 6.0414 0.2498 N 0 0 0 0 0 0 1.3915 7.4739 0.4012 C 0 0 0 0 0 0 2.8502 7.8575 0.2288 C 0 0 0 0 0 0 3.5009 8.6356 1.2102 C 0 0 0 0 0 0 4.8561 8.9877 1.0507 C 0 0 0 0 0 0 5.5654 8.5667 -0.0896 C 0 0 0 0 0 0 4.9197 7.7942 -1.0730 C 0 0 0 0 0 0 3.5650 7.4403 -0.9157 C 0 0 0 0 0 0 6.8670 8.9046 -0.2408 F 0 0 0 0 0 0 2.5999 0.7541 -1.1584 H 0 0 0 0 0 0 3.2740 2.0186 -0.1317 H 0 0 0 0 0 0 2.5731 0.5743 0.5962 H 0 0 0 0 0 0 -2.1574 1.3700 -0.2775 H 0 0 0 0 0 0 -2.1618 3.8097 -0.0278 H 0 0 0 0 0 0 2.0216 5.4567 0.2171 H 0 0 0 0 0 0 0.7978 8.0107 -0.3415 H 0 0 0 0 0 0 1.0257 7.7840 1.3817 H 0 0 0 0 0 0 2.9667 8.9652 2.0898 H 0 0 0 0 0 0 5.3564 9.5821 1.8010 H 0 0 0 0 0 0 5.4679 7.4785 -1.9483 H 0 0 0 0 0 0 3.0747 6.8548 -1.6803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03422918 > 33.9079 > 0.00015014 > 1 > ZINC03422918-997 $$$$ ZINC03425385 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5476 2.2153 3.1743 C 0 0 0 0 0 0 -0.3621 1.2156 2.4548 C 0 0 0 0 0 0 -0.7189 1.6875 1.1253 N 0 0 0 0 0 0 0.1077 1.3553 -0.0212 C 0 0 0 0 0 0 -0.7157 1.9017 -1.1696 C 0 0 0 0 0 0 -0.3414 1.8576 -2.3423 O 0 0 0 0 0 0 -1.9588 2.4688 -0.6217 C 0 0 0 0 0 0 -1.8808 2.3240 0.7245 C 0 0 0 0 0 0 -2.8503 2.7620 1.6028 N 0 0 0 0 0 0 -3.0191 3.1396 -1.4011 C 0 0 0 0 0 0 -3.8815 4.0109 -0.8429 N 0 0 0 0 0 0 -4.7807 4.4638 -1.8024 C 0 0 0 0 0 0 -5.8212 5.3959 -1.6027 C 0 0 0 0 0 0 -6.6750 5.7777 -2.6566 C 0 0 0 0 0 0 -6.5000 5.2261 -3.9401 C 0 0 0 0 0 0 -5.4715 4.2926 -4.1698 C 0 0 0 0 0 0 -4.6243 3.9191 -3.1101 C 0 0 0 0 0 0 -3.2792 2.7847 -3.1197 S 0 0 0 0 0 0 0.8025 1.8607 4.1731 H 0 0 0 0 0 0 1.4781 2.3680 2.6273 H 0 0 0 0 0 0 0.0586 3.1842 3.2787 H 0 0 0 0 0 0 -1.2676 1.0437 3.0383 H 0 0 0 0 0 0 0.1362 0.2482 2.3768 H 0 0 0 0 0 0 0.2437 0.2789 -0.1237 H 0 0 0 0 0 0 1.0781 1.8488 0.0275 H 0 0 0 0 0 0 -3.5608 3.3776 1.2135 H 0 0 0 0 0 0 -2.6234 2.9423 2.5686 H 0 0 0 0 0 0 -5.9544 5.8185 -0.6193 H 0 0 0 0 0 0 -7.4647 6.4946 -2.4795 H 0 0 0 0 0 0 -7.1563 5.5202 -4.7487 H 0 0 0 0 0 0 -5.3262 3.8614 -5.1495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 M END > ZINC03425385 > 39.6715 > 0.000116127 > 1 > ZINC03425385-998 $$$$ ZINC03452585 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2021 4.3803 -0.4210 C 0 0 0 0 0 0 -0.9896 3.8518 0.1155 C 0 0 0 0 0 0 -1.0228 2.5233 0.5826 C 0 0 0 0 0 0 0.1388 1.7330 0.5143 C 0 0 0 0 0 0 1.3403 2.2568 -0.0076 C 0 0 0 0 0 0 1.3641 3.5845 -0.4849 C 0 0 0 0 0 0 2.4436 1.4755 -0.0392 N 0 0 0 0 0 0 3.1484 1.1540 1.2069 C 0 0 0 0 0 0 3.9788 -0.1390 1.0888 C 0 0 0 0 0 0 4.8656 -0.0869 -0.0734 N 0 0 0 0 0 0 4.0896 0.0798 -1.3050 C 0 0 0 0 0 0 3.2551 1.3757 -1.2563 C 0 0 0 0 0 0 6.2080 0.1042 -0.0099 C 0 0 0 0 0 0 6.8741 0.4976 1.1850 C 0 0 0 0 0 0 8.2133 0.6862 1.2456 N 0 0 0 0 0 0 8.8983 0.4775 0.0995 C 0 0 0 0 0 0 8.2512 0.0911 -1.0937 C 0 0 0 0 0 0 6.9129 -0.0928 -1.1516 N 0 0 0 0 0 0 0.1300 0.4335 0.9132 O 0 0 0 0 0 0 0.2267 5.3984 -0.7814 H 0 0 0 0 0 0 -1.8801 4.4618 0.1639 H 0 0 0 0 0 0 -1.9358 2.1071 0.9823 H 0 0 0 0 0 0 2.2742 4.0032 -0.8870 H 0 0 0 0 0 0 3.8063 1.9890 1.4529 H 0 0 0 0 0 0 2.4462 1.0678 2.0380 H 0 0 0 0 0 0 3.3053 -0.9880 0.9630 H 0 0 0 0 0 0 4.5149 -0.3402 2.0153 H 0 0 0 0 0 0 3.4275 -0.7796 -1.4182 H 0 0 0 0 0 0 4.7160 0.0870 -2.1972 H 0 0 0 0 0 0 2.6115 1.4284 -2.1361 H 0 0 0 0 0 0 3.9232 2.2368 -1.3054 H 0 0 0 0 0 0 6.3448 0.6867 2.1058 H 0 0 0 0 0 0 9.9683 0.6217 0.1318 H 0 0 0 0 0 0 8.8096 -0.0702 -2.0039 H 0 0 0 0 0 0 0.9908 0.1199 0.6590 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03452585 > 40.0992 > 0.000124976 > 1 > ZINC03452585-999 $$$$ ZINC03471263 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.5777 7.5440 -0.0183 C 0 0 0 0 0 0 6.2758 6.1597 -0.0233 O 0 0 0 0 0 0 7.2893 5.2735 -0.0377 C 0 0 0 0 0 0 8.4789 5.5743 -0.0470 O 0 0 0 0 0 0 6.7982 3.9801 -0.0403 N 0 0 0 0 0 0 5.4380 3.6682 -0.0295 N 0 0 0 0 0 0 4.9353 2.3771 -0.0318 C 0 0 0 0 0 0 5.7236 1.2863 -0.0448 C 0 0 0 0 0 0 3.4997 2.3365 -0.0189 C 0 0 0 0 0 0 2.6518 1.2545 -0.0169 C 0 0 0 0 0 0 1.3227 1.7911 -0.0019 C 0 0 0 0 0 0 0.0038 1.2810 0.0073 C 0 0 0 0 0 0 -1.1087 2.1522 0.0221 C 0 0 0 0 0 0 -0.9253 3.5517 0.0280 C 0 0 0 0 0 0 0.3777 4.0865 0.0190 C 0 0 0 0 0 0 1.4678 3.2018 0.0043 C 0 0 0 0 0 0 2.8074 3.5252 -0.0062 O 0 0 0 0 0 0 5.6569 8.1267 -0.0065 H 0 0 0 0 0 0 7.1624 7.8099 0.8633 H 0 0 0 0 0 0 7.1459 7.8198 -0.9077 H 0 0 0 0 0 0 7.4525 3.2133 -0.0507 H 0 0 0 0 0 0 4.7893 4.4487 -0.0193 H 0 0 0 0 0 0 6.8004 1.3458 -0.0543 H 0 0 0 0 0 0 5.2946 0.2955 -0.0461 H 0 0 0 0 0 0 2.9196 0.2109 -0.0250 H 0 0 0 0 0 0 -0.1518 0.2128 0.0030 H 0 0 0 0 0 0 -2.1105 1.7441 0.0291 H 0 0 0 0 0 0 -1.7828 4.2109 0.0393 H 0 0 0 0 0 0 0.5457 5.1523 0.0231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 M END > ZINC03471263 > -26.0077 > 0.000159216 > 1 > ZINC03471263-1000 $$$$ ZINC03473526 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3164 -3.3882 0.4189 C 0 0 0 0 0 0 1.3421 -1.9958 1.0671 C 0 0 0 0 0 0 2.5692 -1.8413 1.9863 C 0 0 0 0 0 0 1.2734 -0.8902 -0.0073 C 0 0 0 0 0 0 2.3736 -0.6314 -0.7540 C 0 0 0 0 0 0 2.6253 0.4812 -1.6859 C 0 0 0 0 0 0 3.2246 0.1897 -2.9308 C 0 0 0 0 0 0 3.4941 1.2163 -3.8577 C 0 0 0 0 0 0 3.1710 2.5512 -3.5486 C 0 0 0 0 0 0 2.5804 2.8584 -2.3079 C 0 0 0 0 0 0 2.3169 1.8294 -1.3801 C 0 0 0 0 0 0 1.5518 2.2472 0.1829 S 0 0 0 0 0 0 1.2492 3.6888 0.1837 O 0 0 0 0 0 0 2.3362 1.6628 1.2836 O 0 0 0 0 0 0 0.0209 1.3444 0.0159 C 0 0 0 0 0 0 0.0312 -0.0694 -0.0918 C 0 0 0 0 0 0 -1.2056 -0.7211 -0.3167 C 0 0 0 0 0 0 -2.4103 0.0032 -0.4056 C 0 0 0 0 0 0 -2.4011 1.4041 -0.2835 C 0 0 0 0 0 0 -1.1821 2.0758 -0.0791 C 0 0 0 0 0 0 0.2388 -1.9483 1.9468 O 0 0 0 0 0 0 2.1736 -3.5406 -0.2371 H 0 0 0 0 0 0 1.3380 -4.1764 1.1726 H 0 0 0 0 0 0 0.4158 -3.5335 -0.1778 H 0 0 0 0 0 0 2.6123 -0.8464 2.4323 H 0 0 0 0 0 0 2.5473 -2.5654 2.8021 H 0 0 0 0 0 0 3.5079 -2.0002 1.4568 H 0 0 0 0 0 0 3.2360 -1.2624 -0.6023 H 0 0 0 0 0 0 3.4774 -0.8303 -3.1836 H 0 0 0 0 0 0 3.9507 0.9786 -4.8083 H 0 0 0 0 0 0 3.3783 3.3390 -4.2590 H 0 0 0 0 0 0 2.3343 3.8815 -2.0613 H 0 0 0 0 0 0 -1.2346 -1.7979 -0.4034 H 0 0 0 0 0 0 -3.3426 -0.5203 -0.5640 H 0 0 0 0 0 0 -3.3241 1.9623 -0.3520 H 0 0 0 0 0 0 -1.1659 3.1534 0.0008 H 0 0 0 0 0 0 0.2588 -1.1213 2.4075 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 16 1 0 0 0 4 5 2 0 0 0 5 6 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 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 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 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 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03473526 > 30.526 > 0.000109273 > 1 > ZINC03473526-1001 $$$$ ZINC03547682 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.0295 1.3908 -0.6429 C 0 0 0 0 0 0 7.5329 -0.0152 -0.4896 C 0 0 0 0 0 0 6.2476 -0.4249 -0.2058 C 0 0 0 0 0 0 6.1460 -2.1703 -0.0875 S 0 0 0 0 0 0 7.8570 -2.2567 -0.4647 C 0 0 0 0 0 0 8.4340 -1.0749 -0.6477 N 0 0 0 0 0 0 8.5390 -3.4519 -0.5628 N 0 0 0 0 0 0 8.1300 -4.8347 -0.3983 C 0 0 0 0 0 0 5.0174 0.3536 0.0509 C 0 0 0 0 0 0 5.1028 1.5211 0.4251 O 0 0 0 0 0 0 3.8582 -0.2701 -0.2255 N 0 0 0 0 0 0 2.5207 0.1900 -0.0820 C 0 0 0 0 0 0 1.5141 -0.5347 -0.7567 C 0 0 0 0 0 0 0.1627 -0.1524 -0.6508 C 0 0 0 0 0 0 -0.1965 0.9558 0.1384 C 0 0 0 0 0 0 0.7976 1.6782 0.8242 C 0 0 0 0 0 0 2.1496 1.2975 0.7194 C 0 0 0 0 0 0 7.9648 1.9325 0.3009 H 0 0 0 0 0 0 9.0693 1.4198 -0.9694 H 0 0 0 0 0 0 7.4383 1.9393 -1.3763 H 0 0 0 0 0 0 9.5166 -3.3169 -0.7775 H 0 0 0 0 0 0 7.3591 -5.0946 -1.1247 H 0 0 0 0 0 0 8.9781 -5.5049 -0.5424 H 0 0 0 0 0 0 7.7296 -4.9980 0.6031 H 0 0 0 0 0 0 3.9660 -1.1921 -0.6142 H 0 0 0 0 0 0 1.7682 -1.3882 -1.3682 H 0 0 0 0 0 0 -0.5994 -0.7099 -1.1757 H 0 0 0 0 0 0 -1.2330 1.2504 0.2205 H 0 0 0 0 0 0 0.5253 2.5264 1.4354 H 0 0 0 0 0 0 2.8821 1.8684 1.2702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03547682 > -11.9058 > 7.32987e-05 > 1 > ZINC03547682-1002 $$$$ ZINC03565290 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 1.0368 -0.1726 0.7267 C 0 0 0 0 0 0 -0.1658 0.5274 0.4798 C 0 0 0 0 0 0 -0.1632 1.8656 0.0309 C 0 0 0 0 0 0 1.0909 2.4395 -0.1500 C 0 0 0 0 0 0 2.2956 1.7491 0.0961 C 0 0 0 0 0 0 2.3004 0.4302 0.5384 C 0 0 0 0 0 0 3.3619 2.5728 -0.1652 N 0 0 0 0 0 0 4.3267 2.3058 -0.0542 H 0 0 0 0 0 0 2.8305 3.7427 -0.5592 C 0 0 0 0 0 0 1.4969 3.6582 -0.5543 N 0 0 0 0 0 0 0.9495 4.8000 -0.9336 C 0 0 0 0 0 0 1.9680 5.6405 -1.1978 N 0 0 0 0 0 0 3.1857 4.9398 -0.9504 N 0 0 0 0 0 0 -0.7718 5.1444 -1.0714 S 0 0 0 0 0 0 -0.7670 6.6809 -0.1004 C 0 0 1 0 0 0 0.0584 7.3187 -0.4183 H 0 0 0 0 0 0 -2.0901 7.4519 -0.1882 C 0 0 0 0 0 0 -2.2346 8.1884 1.1528 C 0 0 0 0 0 0 -1.5465 7.3080 2.2052 C 0 0 0 0 0 0 -0.6192 6.4209 1.3940 C 0 0 0 0 0 0 0.1253 5.5783 1.8913 O 0 0 0 0 0 0 0.9891 -1.1958 1.0708 H 0 0 0 0 0 0 -1.1106 0.0281 0.6399 H 0 0 0 0 0 0 -1.0816 2.4025 -0.1548 H 0 0 0 0 0 0 3.2137 -0.1128 0.7323 H 0 0 0 0 0 0 -2.1051 8.1399 -1.0341 H 0 0 0 0 0 0 -2.9214 6.7570 -0.3188 H 0 0 0 0 0 0 -1.7294 9.1542 1.1017 H 0 0 0 0 0 0 -3.2796 8.3803 1.3989 H 0 0 0 0 0 0 -0.9927 7.8924 2.9400 H 0 0 0 0 0 0 -2.2653 6.6773 2.7282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC03565290 > 15_S_14_20_17_16 > 23.1127 > 9.76967e-05 > 1 > 15_S_14_20_17_16 > 15_S_14_20_17_16 > ZINC03565290-1003 $$$$ ZINC03565291 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -0.8629 2.7323 0.7625 C 0 0 0 0 0 0 -0.8227 1.3441 0.5011 C 0 0 0 0 0 0 0.3494 0.7145 0.0297 C 0 0 0 0 0 0 1.4482 1.5465 -0.1578 C 0 0 0 0 0 0 1.4174 2.9320 0.1027 C 0 0 0 0 0 0 0.2658 3.5590 0.5670 C 0 0 0 0 0 0 2.6455 3.4808 -0.1700 N 0 0 0 0 0 0 2.8711 4.4553 -0.0522 H 0 0 0 0 0 0 3.4163 2.4610 -0.5848 C 0 0 0 0 0 0 2.7077 1.3281 -0.5816 N 0 0 0 0 0 0 3.4464 0.3074 -0.9813 C 0 0 0 0 0 0 4.6664 0.8062 -1.2572 N 0 0 0 0 0 0 4.6328 2.2081 -0.9953 N 0 0 0 0 0 0 2.9286 -1.3692 -1.1289 S 0 0 0 0 0 0 4.2956 -2.1053 -0.1838 C 0 0 2 0 0 0 5.2448 -1.6794 -0.5105 H 0 0 0 0 0 0 4.3431 -3.6349 -0.2876 C 0 0 0 0 0 0 4.9405 -4.1258 1.0405 C 0 0 0 0 0 0 4.5079 -3.1124 2.1092 C 0 0 0 0 0 0 4.1576 -1.8667 1.3151 C 0 0 0 0 0 0 3.7775 -0.8161 1.8282 O 0 0 0 0 0 0 -1.7808 3.1735 1.1237 H 0 0 0 0 0 0 -1.7090 0.7488 0.6673 H 0 0 0 0 0 0 0.3822 -0.3468 -0.1671 H 0 0 0 0 0 0 0.2252 4.6187 0.7722 H 0 0 0 0 0 0 3.3347 -4.0344 -0.4084 H 0 0 0 0 0 0 4.9295 -3.9669 -1.1450 H 0 0 0 0 0 0 6.0295 -4.1402 0.9744 H 0 0 0 0 0 0 4.6156 -5.1387 1.2809 H 0 0 0 0 0 0 5.2952 -2.9106 2.8353 H 0 0 0 0 0 0 3.6184 -3.4500 2.6409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC03565291 > 15_R_14_20_17_16 > 23.1127 > 9.85004e-05 > 1 > 15_R_14_20_17_16 > 15_R_14_20_17_16 > ZINC03565291-1004 $$$$ ZINC03575109 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4144 1.7371 1.4062 C 0 0 0 0 0 0 1.4983 2.4343 0.8414 C 0 0 0 0 0 0 1.2763 3.4152 -0.1511 C 0 0 0 0 0 0 -0.0422 3.6959 -0.5605 C 0 0 0 0 0 0 -1.1407 3.0022 -0.0013 C 0 0 0 0 0 0 -0.8993 2.0183 0.9855 C 0 0 0 0 0 0 -2.5167 3.3024 -0.4426 N 0 3 0 0 0 0 -2.6742 4.1607 -1.3051 O 0 0 0 0 0 0 -3.4392 2.6784 0.0720 O 0 5 0 0 0 0 2.2936 4.1048 -0.7066 N 0 0 0 0 0 0 3.5596 3.5023 -0.8065 N 0 0 0 0 0 0 4.6259 3.9466 -0.0485 C 0 0 0 0 0 0 5.8546 3.3992 -0.0225 C 0 0 0 0 0 0 6.9617 3.9628 0.8507 C 0 0 0 0 0 0 7.5195 2.8997 1.8133 C 0 0 0 0 0 0 7.7387 1.5665 1.1238 C 0 0 0 0 0 0 7.1776 1.2478 -0.0553 C 0 0 0 0 0 0 6.2453 2.1651 -0.8323 C 0 0 0 0 0 0 0.5928 0.9895 2.1656 H 0 0 0 0 0 0 2.5006 2.2172 1.1832 H 0 0 0 0 0 0 -0.2213 4.4494 -1.3133 H 0 0 0 0 0 0 -1.7256 1.4782 1.4261 H 0 0 0 0 0 0 2.0695 4.8280 -1.3799 H 0 0 0 0 0 0 3.6634 2.6741 -1.3813 H 0 0 0 0 0 0 4.3956 4.8158 0.5528 H 0 0 0 0 0 0 7.7571 4.3139 0.1921 H 0 0 0 0 0 0 6.6131 4.8331 1.4082 H 0 0 0 0 0 0 8.4614 3.2451 2.2405 H 0 0 0 0 0 0 6.8308 2.7437 2.6443 H 0 0 0 0 0 0 8.3718 0.8524 1.6310 H 0 0 0 0 0 0 7.3839 0.2844 -0.4991 H 0 0 0 0 0 0 5.3647 1.5973 -1.1308 H 0 0 0 0 0 0 6.7530 2.4843 -1.7427 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03575109 > 14.709 > 8.81531e-05 > 1 > ZINC03575109-1005 $$$$ ZINC03590139 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.2886 -2.0901 -3.9366 C 0 0 0 0 0 0 6.4292 -0.9780 -3.5644 N 0 0 0 0 0 0 5.3453 -1.1071 -2.7185 C 0 0 0 0 0 0 4.9532 -2.1935 -2.1549 N 0 0 0 0 0 0 3.8300 -1.9417 -1.3799 C 0 0 0 0 0 0 3.2220 -2.7854 -0.7234 O 0 0 0 0 0 0 3.3527 -0.4730 -1.3801 C 0 0 2 0 0 0 2.3594 -0.4508 -1.8291 H 0 0 0 0 0 0 4.4840 0.4225 -2.4482 S 0 0 0 0 0 0 3.3057 0.1192 0.0434 C 0 0 0 0 0 0 2.6861 1.4852 0.0844 C 0 0 0 0 0 0 3.3496 2.6781 0.2228 C 0 0 0 0 0 0 2.4267 3.7110 0.2074 N 0 0 0 0 0 0 2.6761 4.6849 0.2922 H 0 0 0 0 0 0 1.1459 3.2204 0.0616 C 0 0 0 0 0 0 1.2864 1.8039 -0.0162 C 0 0 0 0 0 0 0.1030 1.0440 -0.1685 C 0 0 0 0 0 0 -1.1604 1.6669 -0.2420 C 0 0 0 0 0 0 -1.2676 3.0690 -0.1637 C 0 0 0 0 0 0 -0.1080 3.8517 -0.0105 C 0 0 0 0 0 0 7.7519 -2.5283 -3.0513 H 0 0 0 0 0 0 6.7112 -2.8682 -4.4381 H 0 0 0 0 0 0 8.0785 -1.7588 -4.6107 H 0 0 0 0 0 0 6.6640 -0.0858 -3.9743 H 0 0 0 0 0 0 4.3131 0.1467 0.4609 H 0 0 0 0 0 0 2.7384 -0.5455 0.6965 H 0 0 0 0 0 0 4.4093 2.8702 0.3259 H 0 0 0 0 0 0 0.1726 -0.0315 -0.2267 H 0 0 0 0 0 0 -2.0516 1.0655 -0.3578 H 0 0 0 0 0 0 -2.2385 3.5415 -0.2200 H 0 0 0 0 0 0 -0.1846 4.9262 0.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03590139 > 7_R_9_5_10_8 > 2.03725 > 0.000131732 > 1 > 7_R_9_5_10_8 > 7_R_9_5_10_8 > ZINC03590139-1006 $$$$ ZINC03606864 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5236 3.4453 5.0634 C 0 0 0 0 0 0 3.2870 4.2535 3.8042 C 0 0 0 0 0 0 3.3298 5.6695 3.8583 C 0 0 0 0 0 0 3.1022 6.4381 2.6957 C 0 0 0 0 0 0 2.8326 5.7540 1.5008 C 0 0 0 0 0 0 2.7932 4.3586 1.4244 C 0 0 0 0 0 0 3.0164 3.5899 2.5836 C 0 0 0 0 0 0 2.4882 3.8070 0.0372 C 0 0 2 0 0 0 3.2936 3.1250 -0.2378 H 0 0 0 0 0 0 2.5389 4.9654 -0.8742 N 0 0 2 0 0 0 2.5193 6.4796 -0.0761 S 0 0 0 0 0 0 1.1476 7.0059 -0.1235 O 0 0 0 0 0 0 3.6750 7.2603 -0.5390 O 0 0 0 0 0 0 2.1403 4.8220 -2.2749 C 0 0 0 0 0 0 1.1569 3.0617 0.0140 C 0 0 0 0 0 0 1.1343 1.6672 -0.2053 C 0 0 0 0 0 0 -0.0895 0.9702 -0.2244 C 0 0 0 0 0 0 -1.2988 1.6609 -0.0240 C 0 0 0 0 0 0 -1.2851 3.0518 0.1971 C 0 0 0 0 0 0 -0.0612 3.7481 0.2171 C 0 0 0 0 0 0 -2.4759 0.9747 -0.0458 O 0 0 0 0 0 0 2.5828 3.2878 5.5915 H 0 0 0 0 0 0 3.9523 2.4707 4.8282 H 0 0 0 0 0 0 4.2117 3.9607 5.7342 H 0 0 0 0 0 0 3.5352 6.1715 4.7932 H 0 0 0 0 0 0 3.1294 7.5177 2.7107 H 0 0 0 0 0 0 2.9735 2.5111 2.5358 H 0 0 0 0 0 0 1.0544 4.8740 -2.3618 H 0 0 0 0 0 0 2.5697 5.6323 -2.8652 H 0 0 0 0 0 0 2.4851 3.8713 -2.6811 H 0 0 0 0 0 0 2.0538 1.1223 -0.3609 H 0 0 0 0 0 0 -0.1025 -0.0969 -0.3935 H 0 0 0 0 0 0 -2.2041 3.5975 0.3526 H 0 0 0 0 0 0 -0.0622 4.8149 0.3869 H 0 0 0 0 0 0 -3.2344 1.5206 0.0914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03606864 > 8_R_10_6_15_9 > 10.7253 > 0.000127643 > 1 > 8_R_10_6_15_9 > 10_R_11_8_14 > 8_R_10_6_15_9 > 10_R_11_8_14 > ZINC03606864-1007 $$$$ ZINC03607897 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1103 1.2066 -0.8529 C 0 0 0 0 0 0 -1.4015 2.0402 -0.7123 C 0 0 1 0 0 0 -1.2060 2.9930 -1.2019 H 0 0 0 0 0 0 -2.5490 1.4048 -1.4981 C 0 0 0 0 0 0 -2.8453 0.0271 -1.3819 C 0 0 0 0 0 0 -3.9043 -0.5390 -2.1175 C 0 0 0 0 0 0 -4.6762 0.2662 -2.9759 C 0 0 0 0 0 0 -4.3903 1.6392 -3.0951 C 0 0 0 0 0 0 -3.3321 2.2059 -2.3584 C 0 0 0 0 0 0 -1.6888 2.3337 0.7098 N 0 0 0 0 0 0 -2.7131 1.9860 1.5095 C 0 0 0 0 0 0 -3.7713 1.4390 1.2191 O 0 0 0 0 0 0 -2.3529 2.3135 2.7428 N 0 0 0 0 0 0 -2.9229 2.1438 3.5518 H 0 0 0 0 0 0 -1.1611 2.8902 2.7885 C 0 0 0 0 0 0 -0.5917 3.2742 3.8066 O 0 0 0 0 0 0 -0.7134 2.9540 1.5271 N 0 0 0 0 0 0 0.1401 3.9886 1.0597 C 0 0 0 0 0 0 -0.3698 5.0465 0.2739 C 0 0 0 0 0 0 0.4916 6.0566 -0.1962 C 0 0 0 0 0 0 1.8640 6.0152 0.1173 C 0 0 0 0 0 0 2.3753 4.9642 0.9031 C 0 0 0 0 0 0 1.5156 3.9528 1.3736 C 0 0 0 0 0 0 0.7562 1.7227 -0.4418 H 0 0 0 0 0 0 -0.1876 0.2468 -0.3431 H 0 0 0 0 0 0 0.1083 1.0092 -1.9028 H 0 0 0 0 0 0 -2.2744 -0.6016 -0.7154 H 0 0 0 0 0 0 -4.1289 -1.5908 -2.0167 H 0 0 0 0 0 0 -5.4909 -0.1679 -3.5370 H 0 0 0 0 0 0 -4.9859 2.2591 -3.7493 H 0 0 0 0 0 0 -3.1277 3.2619 -2.4571 H 0 0 0 0 0 0 -1.4222 5.0904 0.0332 H 0 0 0 0 0 0 0.0991 6.8656 -0.7953 H 0 0 0 0 0 0 2.5244 6.7918 -0.2416 H 0 0 0 0 0 0 3.4272 4.9344 1.1481 H 0 0 0 0 0 0 1.9135 3.1509 1.9792 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 10 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 17 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 15 1 0 0 0 15 16 2 0 0 0 15 17 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 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03607897 > 2_S_10_4_1_3 > -10.6547 > 0.000172439 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03607897-1008 $$$$ ZINC03613819 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2645 5.9323 1.6417 C 0 0 0 0 0 0 0.0596 5.5927 0.1624 C 0 0 1 0 0 0 -1.1211 6.2806 -0.2283 O 0 0 0 0 0 0 -1.0851 6.5087 -1.6337 C 0 0 2 0 0 0 -1.1720 5.5624 -2.1705 H 0 0 0 0 0 0 0.3012 7.1073 -1.8919 C 0 0 0 0 0 0 1.4465 6.2297 -0.8154 S 0 0 0 0 0 0 -2.2288 7.4421 -2.0402 C 0 0 0 0 0 0 -3.4552 6.7308 -1.9856 O 0 0 0 0 0 0 -4.5643 7.3414 -2.3807 C 0 0 0 0 0 0 -4.6389 8.4798 -2.8259 O 0 0 0 0 0 0 -5.6152 6.4873 -2.2132 N 0 0 0 0 0 0 -0.0662 4.0764 -0.0250 C 0 0 0 0 0 0 1.0742 3.2430 0.0452 C 0 0 0 0 0 0 0.9536 1.8475 -0.1047 C 0 0 0 0 0 0 -0.3119 1.2684 -0.3150 C 0 0 0 0 0 0 -1.4565 2.0857 -0.3688 C 0 0 0 0 0 0 -1.3339 3.4811 -0.2190 C 0 0 0 0 0 0 1.1718 5.4720 2.0332 H 0 0 0 0 0 0 0.3474 7.0091 1.7889 H 0 0 0 0 0 0 -0.5739 5.5789 2.2422 H 0 0 0 0 0 0 0.3166 8.1606 -1.6101 H 0 0 0 0 0 0 0.5986 7.0321 -2.9378 H 0 0 0 0 0 0 -2.2652 8.3168 -1.3892 H 0 0 0 0 0 0 -2.0689 7.7975 -3.0594 H 0 0 0 0 0 0 -5.4265 5.5799 -1.8227 H 0 0 0 0 0 0 -6.5279 6.8268 -2.4684 H 0 0 0 0 0 0 2.0502 3.6741 0.2147 H 0 0 0 0 0 0 1.8331 1.2218 -0.0553 H 0 0 0 0 0 0 -0.4049 0.1979 -0.4287 H 0 0 0 0 0 0 -2.4299 1.6425 -0.5209 H 0 0 0 0 0 0 -2.2215 4.0964 -0.2508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03613819 > 2_R_7_3_13_1 > 4_S_3_6_8_5 > -38.1199 > 9.22795e-05 > 1 > 2_R_7_3_13_1 > 4_S_3_6_8_5 > 2_R_7_3_13_1 > 4_S_3_6_8_5 > ZINC03613819-1009 $$$$ ZINC03617680 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.8060 -0.3702 -0.4630 C 0 0 0 0 0 0 -3.1467 0.2584 -1.8036 C 0 0 0 0 0 0 -3.3397 -0.5785 -2.9234 C 0 0 0 0 0 0 -3.6561 -0.0286 -4.1795 C 0 0 0 0 0 0 -3.7834 1.3644 -4.3247 C 0 0 0 0 0 0 -3.5927 2.2061 -3.2133 C 0 0 0 0 0 0 -3.2731 1.6633 -1.9499 C 0 0 0 0 0 0 -3.0567 2.6109 -0.7758 C 0 0 0 0 0 0 -1.6477 2.7888 -0.4544 N 0 0 0 0 0 0 -0.5824 2.6960 -1.3492 C 0 0 0 0 0 0 0.5907 2.9439 -0.6880 C 0 0 0 0 0 0 0.2604 3.2215 0.6785 C 0 0 0 0 0 0 -1.1493 3.1252 0.7982 C 0 0 0 0 0 0 -1.8790 3.3204 1.9275 N 0 0 0 0 0 0 -1.1008 3.6239 2.9632 C 0 0 0 0 0 0 0.2258 3.7442 2.9964 N 0 0 0 0 0 0 0.9312 3.5503 1.8749 C 0 0 0 0 0 0 2.2549 3.6898 1.9851 N 0 0 0 0 0 0 1.9267 2.9551 -1.1612 C 0 0 0 0 0 0 3.0257 2.9732 -1.5151 N 0 0 0 0 0 0 -3.5723 -0.1371 0.2765 H 0 0 0 0 0 0 -2.7388 -1.4558 -0.5383 H 0 0 0 0 0 0 -1.8467 -0.0045 -0.0972 H 0 0 0 0 0 0 -3.2472 -1.6508 -2.8262 H 0 0 0 0 0 0 -3.8036 -0.6769 -5.0312 H 0 0 0 0 0 0 -4.0289 1.7869 -5.2885 H 0 0 0 0 0 0 -3.6923 3.2749 -3.3376 H 0 0 0 0 0 0 -3.5830 2.2375 0.1036 H 0 0 0 0 0 0 -3.4828 3.5913 -0.9909 H 0 0 0 0 0 0 -0.7431 2.4486 -2.3904 H 0 0 0 0 0 0 -1.6105 3.7936 3.9003 H 0 0 0 0 0 0 2.8833 3.5691 1.2029 H 0 0 0 0 0 0 2.6612 3.9297 2.8763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 3 0 0 0 M END > ZINC03617680 > -86.1866 > 0.000144353 > 1 > ZINC03617680-1010 $$$$ ZINC03623842 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -2.5271 0.9261 0.0246 C 0 0 0 0 0 0 -1.2451 1.7325 0.0146 C 0 0 0 0 0 0 -1.2961 3.1413 0.0241 C 0 0 0 0 0 0 -0.1040 3.8906 0.0176 C 0 0 0 0 0 0 1.1443 3.2333 0.0030 C 0 0 0 0 0 0 1.2027 1.8132 -0.0044 C 0 0 0 0 0 0 0.0022 1.0744 0.0022 C 0 0 0 0 0 0 2.4270 1.1197 -0.0179 N 0 0 0 0 0 0 3.5022 1.8405 -0.0234 C 0 0 0 0 0 0 4.8230 1.4299 -0.0364 N 0 0 0 0 0 0 5.1365 0.4735 -0.0435 H 0 0 0 0 0 0 5.6597 2.4730 -0.0385 C 0 0 0 0 0 0 7.0642 2.5054 -0.0501 C 0 0 0 0 0 0 7.6874 3.7747 -0.0494 C 0 0 0 0 0 0 6.9150 4.9640 -0.0373 C 0 0 0 0 0 0 5.5021 4.9101 -0.0258 C 0 0 0 0 0 0 4.8996 3.6375 -0.0267 C 0 0 0 0 0 0 3.5468 3.2399 -0.0172 N 0 0 0 0 0 0 2.4355 4.0084 -0.0043 C 0 0 0 0 0 0 2.4418 5.2428 0.0016 O 0 0 0 0 0 0 -2.8210 0.7014 1.0500 H 0 0 0 0 0 0 -3.3380 1.4759 -0.4539 H 0 0 0 0 0 0 -2.3978 -0.0150 -0.5106 H 0 0 0 0 0 0 -2.2474 3.6537 0.0369 H 0 0 0 0 0 0 -0.1462 4.9706 0.0243 H 0 0 0 0 0 0 0.0421 -0.0055 -0.0018 H 0 0 0 0 0 0 7.6539 1.6003 -0.0593 H 0 0 0 0 0 0 8.7661 3.8403 -0.0581 H 0 0 0 0 0 0 7.4099 5.9248 -0.0370 H 0 0 0 0 0 0 4.9130 5.8163 -0.0166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03623842 > 24.5494 > 8.61174e-05 > 1 > ZINC03623842-1011 $$$$ ZINC03623848 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.7694 -0.6707 -0.0432 C 0 0 0 0 0 0 2.4270 0.0390 -0.0280 C 0 0 0 0 0 0 2.3999 1.4551 -0.0114 C 0 0 0 0 0 0 1.1475 2.0885 0.0024 C 0 0 0 0 0 0 -0.0375 1.3651 0.0000 C 0 0 0 0 0 0 -0.0385 -0.0414 -0.0163 C 0 0 0 0 0 0 1.2118 -0.7066 -0.0305 C 0 0 0 0 0 0 1.2326 -2.2249 -0.0483 C 0 0 0 0 0 0 -1.0888 2.3047 0.0164 N 0 0 0 0 0 0 -2.4225 2.0883 0.0207 C 0 0 0 0 0 0 -2.9490 0.9718 0.0104 O 0 0 0 0 0 0 -3.2554 3.3433 0.0396 C 0 0 0 0 0 0 -4.6656 3.2860 0.0461 C 0 0 0 0 0 0 -5.4194 4.4754 0.0639 C 0 0 0 0 0 0 -4.7650 5.7222 0.0750 C 0 0 0 0 0 0 -3.3579 5.7837 0.0686 C 0 0 0 0 0 0 -2.5918 4.6007 0.0508 C 0 0 0 0 0 0 -1.1885 4.7004 0.0448 N 0 0 0 0 0 0 -0.5274 3.5874 0.0285 C 0 0 0 0 0 0 0.8415 3.3902 0.0192 N 0 0 0 0 0 0 1.5373 4.1171 0.0241 H 0 0 0 0 0 0 3.8648 -1.2890 -0.9360 H 0 0 0 0 0 0 4.5974 0.0386 -0.0391 H 0 0 0 0 0 0 3.8738 -1.3096 0.8340 H 0 0 0 0 0 0 3.3145 2.0299 -0.0094 H 0 0 0 0 0 0 -0.9660 -0.5961 -0.0181 H 0 0 0 0 0 0 1.7406 -2.5906 -0.9408 H 0 0 0 0 0 0 1.7496 -2.6113 0.8301 H 0 0 0 0 0 0 0.2229 -2.6369 -0.0479 H 0 0 0 0 0 0 -5.1678 2.3288 0.0375 H 0 0 0 0 0 0 -6.4989 4.4305 0.0689 H 0 0 0 0 0 0 -5.3424 6.6349 0.0886 H 0 0 0 0 0 0 -2.8648 6.7451 0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03623848 > 22.8053 > 0.000103711 > 1 > ZINC03623848-1012 $$$$ ZINC03633153 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5677 7.3583 1.1512 C 0 0 0 0 0 0 3.5671 6.3158 0.0203 C 0 0 2 0 0 0 4.3488 5.5970 0.2712 H 0 0 0 0 0 0 3.9471 6.9527 -1.3107 C 0 0 0 0 0 0 3.0178 7.7466 -2.0186 C 0 0 0 0 0 0 3.3757 8.3382 -3.2456 C 0 0 0 0 0 0 4.6668 8.1424 -3.7719 C 0 0 0 0 0 0 5.5993 7.3548 -3.0701 C 0 0 0 0 0 0 5.2410 6.7625 -1.8432 C 0 0 0 0 0 0 2.2784 5.5004 -0.0827 C 0 0 0 0 0 0 2.3358 4.1987 -0.6256 C 0 0 0 0 0 0 1.1679 3.4213 -0.7415 C 0 0 0 0 0 0 -0.0710 3.9441 -0.3165 C 0 0 0 0 0 0 -0.1446 5.2453 0.2231 C 0 0 0 0 0 0 1.0298 6.0166 0.3365 C 0 0 0 0 0 0 -1.3585 5.7916 0.6473 N 0 0 0 0 0 0 -2.4239 5.0670 0.5315 C 0 0 0 0 0 0 -2.4662 3.7862 0.0206 O 0 0 0 0 0 0 -1.3256 3.1550 -0.4249 C 0 0 0 0 0 0 -1.3605 2.0101 -0.8800 O 0 0 0 0 0 0 -3.6731 5.4985 0.9141 N 0 0 0 0 0 0 2.8561 8.1625 0.9657 H 0 0 0 0 0 0 3.3221 6.8995 2.1091 H 0 0 0 0 0 0 4.5513 7.8181 1.2480 H 0 0 0 0 0 0 2.0239 7.8993 -1.6231 H 0 0 0 0 0 0 2.6579 8.9406 -3.7830 H 0 0 0 0 0 0 4.9411 8.5956 -4.7134 H 0 0 0 0 0 0 6.5903 7.2045 -3.4732 H 0 0 0 0 0 0 5.9658 6.1616 -1.3135 H 0 0 0 0 0 0 3.2795 3.7946 -0.9633 H 0 0 0 0 0 0 1.2227 2.4262 -1.1603 H 0 0 0 0 0 0 0.9550 7.0131 0.7440 H 0 0 0 0 0 0 -3.8262 6.4139 1.3082 H 0 0 0 0 0 0 -4.5107 4.9445 0.8274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03633153 > 2_R_10_4_1_3 > 6.48636 > 0.00015116 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03633153-1013 $$$$ ZINC03634605 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.1535 -7.1741 -0.1081 C 0 0 0 0 0 0 -4.3526 -6.3018 -1.1939 C 0 0 0 0 0 0 -3.9102 -4.9666 -1.1179 C 0 0 0 0 0 0 -3.2641 -4.4847 0.0441 C 0 0 0 0 0 0 -3.0719 -5.3712 1.1293 C 0 0 0 0 0 0 -3.5121 -6.7071 1.0538 C 0 0 0 0 0 0 -2.8405 -3.1995 0.1182 N 0 0 0 0 0 0 -2.8551 -2.4270 1.3602 C 0 0 0 0 0 0 -3.4788 -1.0301 1.1615 C 0 0 0 0 0 0 -2.9021 -0.3143 0.0199 N 0 0 0 0 0 0 -2.8727 -1.1020 -1.2183 C 0 0 0 0 0 0 -2.2390 -2.4904 -1.0113 C 0 0 0 0 0 0 -2.7347 1.0283 0.0137 C 0 0 0 0 0 0 -3.7923 1.8795 0.4084 C 0 0 0 0 0 0 -2.4751 3.8161 0.0119 C 0 0 0 0 0 0 -1.3763 3.0230 -0.3807 C 0 0 0 0 0 0 -1.5028 1.6193 -0.3787 C 0 0 0 0 0 0 -0.4656 0.8449 -0.7218 N 0 0 0 0 0 0 -4.4910 -8.1995 -0.1666 H 0 0 0 0 0 0 -4.8481 -6.6566 -2.0859 H 0 0 0 0 0 0 -4.0930 -4.3156 -1.9588 H 0 0 0 0 0 0 -2.5668 -5.0450 2.0256 H 0 0 0 0 0 0 -3.3528 -7.3757 1.8873 H 0 0 0 0 0 0 -1.8302 -2.3326 1.7216 H 0 0 0 0 0 0 -3.4129 -2.9499 2.1384 H 0 0 0 0 0 0 -3.3602 -0.4526 2.0796 H 0 0 0 0 0 0 -4.5518 -1.1440 0.9972 H 0 0 0 0 0 0 -3.8982 -1.2318 -1.5684 H 0 0 0 0 0 0 -2.3473 -0.5740 -2.0156 H 0 0 0 0 0 0 -1.1735 -2.3795 -0.8066 H 0 0 0 0 0 0 -2.2977 -3.0687 -1.9335 H 0 0 0 0 0 0 -4.7627 1.5147 0.7165 H 0 0 0 0 0 0 -2.4556 4.8993 0.0314 H 0 0 0 0 0 0 -0.4503 3.4916 -0.6859 H 0 0 0 0 0 0 -0.6159 -0.1349 -0.5043 H 0 0 0 0 0 0 0.4820 1.1583 -0.5719 H 0 0 0 0 0 0 -3.6311 3.2232 0.3915 N 0 3 0 0 0 0 -4.4204 3.8117 0.6723 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 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 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 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 37 2 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03634605 > 62.9136 > 0.000118576 > 1 > ZINC03634605-1014 $$$$ ZINC03634621 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.8839 -1.6643 -0.4363 C 0 0 0 0 0 0 -3.3183 -1.7493 0.8499 C 0 0 0 0 0 0 -2.0431 -1.2051 1.0974 C 0 0 0 0 0 0 -1.3244 -0.5717 0.0602 C 0 0 0 0 0 0 -1.8980 -0.4902 -1.2286 C 0 0 0 0 0 0 -3.1733 -1.0345 -1.4754 C 0 0 0 0 0 0 0.0538 0.0127 0.3380 C 0 0 0 0 0 0 0.1041 1.5314 0.0941 C 0 0 0 0 0 0 1.5063 2.0951 0.3782 C 0 0 0 0 0 0 2.5309 1.3882 -0.3938 N 0 0 0 0 0 0 2.5332 -0.0640 -0.1878 C 0 0 0 0 0 0 1.1550 -0.6782 -0.4848 C 0 0 0 0 0 0 3.5607 2.0313 -0.9944 C 0 0 0 0 0 0 4.2877 3.0161 -0.2917 C 0 0 0 0 0 0 5.3642 3.6750 -0.9209 C 0 0 0 0 0 0 5.0172 2.4377 -2.9169 C 0 0 0 0 0 0 3.9293 1.7466 -2.3400 C 0 0 0 0 0 0 3.2386 0.8513 -3.0660 N 0 0 0 0 0 0 -4.8625 -2.0822 -0.6251 H 0 0 0 0 0 0 -3.8641 -2.2331 1.6473 H 0 0 0 0 0 0 -1.6242 -1.2799 2.0906 H 0 0 0 0 0 0 -1.3663 -0.0106 -2.0365 H 0 0 0 0 0 0 -3.6087 -0.9700 -2.4622 H 0 0 0 0 0 0 0.2767 -0.1572 1.3926 H 0 0 0 0 0 0 -0.1740 1.7582 -0.9356 H 0 0 0 0 0 0 -0.6314 2.0316 0.7260 H 0 0 0 0 0 0 1.5164 3.1610 0.1445 H 0 0 0 0 0 0 1.7317 2.0036 1.4422 H 0 0 0 0 0 0 2.8057 -0.2688 0.8490 H 0 0 0 0 0 0 3.2957 -0.5501 -0.7987 H 0 0 0 0 0 0 1.1700 -1.7455 -0.2584 H 0 0 0 0 0 0 0.9386 -0.5963 -1.5500 H 0 0 0 0 0 0 4.0304 3.2495 0.7319 H 0 0 0 0 0 0 5.9692 4.4322 -0.4366 H 0 0 0 0 0 0 5.3645 2.2761 -3.9287 H 0 0 0 0 0 0 2.3806 0.5150 -2.6390 H 0 0 0 0 0 0 3.2329 0.8522 -4.0768 H 0 0 0 0 0 0 5.6893 3.3640 -2.1968 N 0 3 0 0 0 0 6.4751 3.8481 -2.6397 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 12 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 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 38 2 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03634621 > 48.557 > 7.27355e-05 > 1 > ZINC03634621-1015 $$$$ ZINC03643020 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.4698 -0.3399 -2.4856 C 0 0 0 0 0 0 4.2334 0.3420 -1.9333 C 0 0 0 0 0 0 2.9879 0.1629 -2.5662 C 0 0 0 0 0 0 1.8389 0.7874 -2.0470 C 0 0 0 0 0 0 1.9295 1.6005 -0.8965 C 0 0 0 0 0 0 3.1844 1.7881 -0.2597 C 0 0 0 0 0 0 4.3275 1.1476 -0.7804 C 0 0 0 0 0 0 3.3153 2.5365 0.8508 N 0 0 0 0 0 0 0.7480 2.1725 -0.3724 N 0 3 0 0 0 0 -0.2730 1.5509 0.3331 C 0 0 0 0 0 0 -1.1883 2.5294 0.6072 C 0 0 0 0 0 0 -0.7177 3.6984 0.0823 O 0 0 0 0 0 0 0.5182 3.4635 -0.5436 N 0 0 0 0 0 0 -0.2577 0.1216 0.6462 C 0 0 0 0 0 0 0.8269 -0.4551 1.3451 C 0 0 0 0 0 0 0.8291 -1.8315 1.6406 C 0 0 0 0 0 0 -0.2537 -2.6390 1.2459 C 0 0 0 0 0 0 -1.3411 -2.0692 0.5578 C 0 0 0 0 0 0 -1.3454 -0.6926 0.2609 C 0 0 0 0 0 0 5.6166 -1.3069 -2.0033 H 0 0 0 0 0 0 5.3814 -0.5054 -3.5601 H 0 0 0 0 0 0 6.3609 0.2655 -2.3152 H 0 0 0 0 0 0 2.9104 -0.4616 -3.4465 H 0 0 0 0 0 0 0.8878 0.6273 -2.5340 H 0 0 0 0 0 0 5.2910 1.2682 -0.3039 H 0 0 0 0 0 0 3.2580 3.5368 0.7001 H 0 0 0 0 0 0 4.1768 2.3576 1.3563 H 0 0 0 0 0 0 -2.1373 2.5597 1.1251 H 0 0 0 0 0 0 1.6667 0.1458 1.6677 H 0 0 0 0 0 0 1.6607 -2.2714 2.1740 H 0 0 0 0 0 0 -0.2514 -3.6963 1.4742 H 0 0 0 0 0 0 -2.1719 -2.6937 0.2586 H 0 0 0 0 0 0 -2.1905 -0.2808 -0.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 9 1 M END > ZINC03643020 > 50.0373 > 7.28905e-05 > 1 > ZINC03643020-1016 $$$$ ZINC03644245 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.9872 -0.7421 -0.2615 C 0 0 0 0 0 0 -5.7962 -1.2424 0.5693 C 0 0 1 0 0 0 -6.1255 -1.3205 1.6068 H 0 0 0 0 0 0 -5.1388 -2.6024 0.1242 C 0 0 0 0 0 0 -3.7124 -2.1407 0.0183 C 0 0 0 0 0 0 -2.5185 -2.9340 -0.3016 C 0 0 0 0 0 0 -2.5471 -4.1438 -0.5251 O 0 0 0 0 0 0 -1.2628 -2.1660 -0.3346 C 0 0 0 0 0 0 -1.2533 -0.8292 -0.0922 C 0 0 0 0 0 0 -2.4161 -0.1461 0.2216 O 0 0 0 0 0 0 -3.5947 -0.8458 0.2531 C 0 0 0 0 0 0 -4.7703 -0.2337 0.5507 O 0 0 0 0 0 0 -0.0169 -0.0195 -0.0800 C 0 0 0 0 0 0 -0.1118 1.3760 -0.2744 C 0 0 0 0 0 0 1.0480 2.1747 -0.2834 C 0 0 0 0 0 0 2.3118 1.5856 -0.0991 C 0 0 0 0 0 0 2.4167 0.1946 0.0952 C 0 0 0 0 0 0 1.2573 -0.6061 0.1034 C 0 0 0 0 0 0 3.4265 2.3696 -0.1096 O 0 0 0 0 0 0 -5.3145 -3.6784 1.2149 C 0 0 0 0 0 0 -5.6436 -3.1385 -1.2348 C 0 0 0 0 0 0 -6.7033 -0.5423 -1.2945 H 0 0 0 0 0 0 -7.8038 -1.4640 -0.2609 H 0 0 0 0 0 0 -7.3742 0.1891 0.1521 H 0 0 0 0 0 0 -0.3642 -2.7122 -0.5726 H 0 0 0 0 0 0 -1.0744 1.8445 -0.4209 H 0 0 0 0 0 0 0.9670 3.2417 -0.4325 H 0 0 0 0 0 0 3.3805 -0.2702 0.2411 H 0 0 0 0 0 0 1.3656 -1.6673 0.2664 H 0 0 0 0 0 0 4.2309 1.8942 0.0273 H 0 0 0 0 0 0 -6.3682 -3.9139 1.3673 H 0 0 0 0 0 0 -4.8082 -4.6069 0.9479 H 0 0 0 0 0 0 -4.9085 -3.3489 2.1722 H 0 0 0 0 0 0 -5.4927 -2.4154 -2.0369 H 0 0 0 0 0 0 -5.1143 -4.0482 -1.5214 H 0 0 0 0 0 0 -6.7044 -3.3866 -1.2001 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 11 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 25 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 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 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 M END > ZINC03644245 > 2_S_12_4_1_3 > 10.8178 > 6.58826e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC03644245-1017 $$$$ ZINC03647584 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.8168 -2.9015 -2.6736 C 0 0 0 0 0 0 4.8580 -1.8668 -2.2858 N 0 0 0 0 0 0 3.9689 -1.9894 -1.2963 C 0 0 0 0 0 0 3.8134 -2.9561 -0.5518 O 0 0 0 0 0 0 3.1365 -0.7216 -1.2212 C 0 0 2 0 0 0 2.1051 -0.9354 -1.5039 H 0 0 0 0 0 0 3.7968 0.0279 -2.2747 N 0 0 0 0 0 0 4.7525 -0.6730 -2.8861 C 0 0 0 0 0 0 5.4217 -0.2667 -3.8309 O 0 0 0 0 0 0 3.2114 0.0071 0.1337 C 0 0 0 0 0 0 2.6463 1.3950 0.1448 C 0 0 0 0 0 0 3.3632 2.5342 0.2753 C 0 0 0 0 0 0 2.5145 3.6215 0.2220 N 0 0 0 0 0 0 2.8393 4.5749 0.3057 H 0 0 0 0 0 0 1.2004 3.2380 0.0569 C 0 0 0 0 0 0 1.2532 1.8116 0.0059 C 0 0 0 0 0 0 0.0240 1.1302 -0.1593 C 0 0 0 0 0 0 -1.1937 1.8330 -0.2701 C 0 0 0 0 0 0 -1.2103 3.2407 -0.2171 C 0 0 0 0 0 0 -0.0067 3.9503 -0.0520 C 0 0 0 0 0 0 6.7583 -2.4611 -3.0054 H 0 0 0 0 0 0 6.0416 -3.5739 -1.8442 H 0 0 0 0 0 0 5.4131 -3.4961 -3.4933 H 0 0 0 0 0 0 3.5373 0.9645 -2.5426 H 0 0 0 0 0 0 4.2484 0.0564 0.4701 H 0 0 0 0 0 0 2.6831 -0.5764 0.8889 H 0 0 0 0 0 0 4.4373 2.5682 0.3957 H 0 0 0 0 0 0 0.0197 0.0512 -0.1979 H 0 0 0 0 0 0 -2.1189 1.2887 -0.3943 H 0 0 0 0 0 0 -2.1455 3.7748 -0.3014 H 0 0 0 0 0 0 -0.0140 5.0292 -0.0093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03647584 > 5_R_7_3_10_6 > -0.687537 > 0.000120492 > 1 > 5_R_7_3_10_6 > 5_R_7_3_10_6 > ZINC03647584-1018 $$$$ ZINC03652769 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.4011 3.7202 2.3710 C 0 0 0 0 0 0 2.3104 4.1625 0.8863 C 0 0 1 0 0 0 3.5826 3.7773 0.1159 C 0 0 0 0 0 0 3.7295 2.2368 -0.0121 C 0 0 0 0 0 0 2.4271 1.4082 0.0019 C 0 0 0 0 0 0 2.4753 -0.0117 -0.0516 C 0 0 0 0 0 0 3.7022 -0.7110 -0.1533 C 0 0 0 0 0 0 3.7293 -2.1176 -0.2034 C 0 0 0 0 0 0 2.5298 -2.8497 -0.1525 C 0 0 0 0 0 0 1.3015 -2.1704 -0.0502 C 0 0 0 0 0 0 1.2695 -0.7608 0.0006 C 0 0 0 0 0 0 0.0287 -0.1031 0.1046 C 0 0 0 0 0 0 -0.0255 1.2993 0.1549 C 0 0 0 0 0 0 1.1642 2.0524 0.1082 C 0 0 0 0 0 0 1.1311 3.5677 0.1141 C 0 0 1 0 0 0 1.2341 3.8319 -0.9422 H 0 0 0 0 0 0 -0.1106 4.3203 0.6152 C 0 0 0 0 0 0 0.3895 5.7715 0.7785 C 0 0 0 0 0 0 1.9077 5.6322 0.8488 C 0 0 0 0 0 0 2.6936 6.5758 0.8778 O 0 0 0 0 0 0 2.5587 -4.1886 -0.2009 N 0 0 0 0 0 0 2.4628 2.6380 2.4806 H 0 0 0 0 0 0 3.2875 4.1427 2.8455 H 0 0 0 0 0 0 1.5400 4.0472 2.9548 H 0 0 0 0 0 0 3.5322 4.2097 -0.8848 H 0 0 0 0 0 0 4.4722 4.2103 0.5751 H 0 0 0 0 0 0 4.3312 1.8907 0.8293 H 0 0 0 0 0 0 4.2973 2.0042 -0.9137 H 0 0 0 0 0 0 4.6443 -0.1883 -0.1958 H 0 0 0 0 0 0 4.6799 -2.6242 -0.2810 H 0 0 0 0 0 0 0.3772 -2.7270 -0.0093 H 0 0 0 0 0 0 -0.8888 -0.6719 0.1416 H 0 0 0 0 0 0 -0.9867 1.7865 0.2222 H 0 0 0 0 0 0 -0.9455 4.2461 -0.0820 H 0 0 0 0 0 0 -0.4405 3.9270 1.5776 H 0 0 0 0 0 0 -0.0047 6.2481 1.6756 H 0 0 0 0 0 0 0.1317 6.3819 -0.0868 H 0 0 0 0 0 0 1.7116 -4.7378 -0.2008 H 0 0 0 0 0 0 3.4244 -4.6968 -0.3086 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 15 1 0 0 0 2 19 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 14 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 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 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 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 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03652769 > 2_R_19_15_3_1 > 15_R_2_14_17_16 > 24.8671 > 8.284e-05 > 1 > 2_R_19_15_3_1 > 15_R_2_14_17_16 > 2_R_19_15_3_1 > 15_R_2_14_17_16 > ZINC03652769-1019 $$$$ ZINC03704657 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.3634 7.3392 0.0559 C 0 0 0 0 0 0 -1.3213 5.9198 0.0538 O 0 0 0 0 0 0 -0.0905 5.2930 0.0352 C 0 0 0 0 0 0 1.1352 5.9978 -0.0248 C 0 0 0 0 0 0 2.3573 5.3042 -0.0421 C 0 0 0 0 0 0 2.3942 3.8971 0.0069 C 0 0 0 0 0 0 1.1739 3.1708 0.0570 C 0 0 0 0 0 0 -0.0626 3.8767 0.0721 C 0 0 0 0 0 0 -1.2778 3.1550 0.1209 C 0 0 0 0 0 0 -1.2789 1.7489 0.1492 C 0 0 0 0 0 0 -0.0614 1.0484 0.1271 C 0 0 0 0 0 0 1.1549 1.7539 0.0796 C 0 0 0 0 0 0 3.7162 3.2625 -0.0178 C 0 0 0 0 0 0 4.7264 3.3858 -1.0127 C 0 0 0 0 0 0 5.7461 2.6246 -0.5300 C 0 0 0 0 0 0 5.4166 2.0829 0.6653 O 0 0 0 0 0 0 4.1233 2.5043 0.9901 N 0 0 0 0 0 0 6.9980 2.3290 -1.0260 N 0 0 0 0 0 0 -0.8572 7.7525 0.9294 H 0 0 0 0 0 0 -0.9203 7.7527 -0.8509 H 0 0 0 0 0 0 -2.4022 7.6670 0.0928 H 0 0 0 0 0 0 1.1685 7.0755 -0.0574 H 0 0 0 0 0 0 3.2833 5.8591 -0.0826 H 0 0 0 0 0 0 -2.2232 3.6773 0.1360 H 0 0 0 0 0 0 -2.2144 1.2097 0.1873 H 0 0 0 0 0 0 -0.0577 -0.0318 0.1489 H 0 0 0 0 0 0 2.0714 1.1828 0.0648 H 0 0 0 0 0 0 4.6913 3.9436 -1.9341 H 0 0 0 0 0 0 7.3590 2.6603 -1.9064 H 0 0 0 0 0 0 7.6216 1.7288 -0.5069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03704657 > -0.33343 > 8.60683e-05 > 1 > ZINC03704657-1020 $$$$ ZINC03704658 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.7825 7.8266 0.0748 C 0 0 0 0 0 0 -1.3192 7.3838 0.0287 C 0 0 0 0 0 0 -1.2845 5.9644 0.0328 O 0 0 0 0 0 0 -0.0592 5.3265 0.0193 C 0 0 0 0 0 0 1.1737 6.0185 -0.0401 C 0 0 0 0 0 0 2.3887 5.3124 -0.0521 C 0 0 0 0 0 0 2.4112 3.9052 0.0018 C 0 0 0 0 0 0 1.1834 3.1916 0.0514 C 0 0 0 0 0 0 -0.0458 3.9101 0.0611 C 0 0 0 0 0 0 -1.2685 3.2013 0.1096 C 0 0 0 0 0 0 -1.2843 1.7954 0.1427 C 0 0 0 0 0 0 -0.0739 1.0823 0.1258 C 0 0 0 0 0 0 1.1497 1.7750 0.0788 C 0 0 0 0 0 0 3.7267 3.2571 -0.0177 C 0 0 0 0 0 0 4.7407 3.3675 -1.0102 C 0 0 0 0 0 0 5.7513 2.5973 -0.5229 C 0 0 0 0 0 0 5.4133 2.0621 0.6729 O 0 0 0 0 0 0 4.1235 2.4975 0.9933 N 0 0 0 0 0 0 7.0015 2.2877 -1.0149 N 0 0 0 0 0 0 -3.3316 7.4477 -0.7874 H 0 0 0 0 0 0 -3.2736 7.4546 0.9743 H 0 0 0 0 0 0 -2.8627 8.9136 0.0733 H 0 0 0 0 0 0 -0.7887 7.7815 0.8953 H 0 0 0 0 0 0 -0.8469 7.7743 -0.8741 H 0 0 0 0 0 0 1.2182 7.0957 -0.0762 H 0 0 0 0 0 0 3.3204 5.8577 -0.0923 H 0 0 0 0 0 0 -2.2084 3.7336 0.1206 H 0 0 0 0 0 0 -2.2253 1.2661 0.1804 H 0 0 0 0 0 0 -0.0815 0.0022 0.1513 H 0 0 0 0 0 0 2.0603 1.1944 0.0681 H 0 0 0 0 0 0 4.7136 3.9232 -1.9332 H 0 0 0 0 0 0 7.3682 2.6132 -1.8950 H 0 0 0 0 0 0 7.6177 1.6827 -0.4925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03704658 > -2.28129 > 4.50422e-05 > 1 > ZINC03704658-1021 $$$$ ZINC03704659 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1726 0.7353 -0.1204 C 0 0 0 0 0 0 -0.7495 1.2693 1.0623 O 0 0 0 0 0 0 -0.1530 0.9931 2.2776 C 0 0 0 0 0 0 1.0720 0.2903 2.3881 C 0 0 0 0 0 0 1.6414 0.0378 3.6467 C 0 0 0 0 0 0 1.0033 0.4868 4.8162 C 0 0 0 0 0 0 1.5992 0.2309 6.0689 C 0 0 0 0 0 0 0.9830 0.6783 7.2513 C 0 0 0 0 0 0 -0.2306 1.3846 7.1824 C 0 0 0 0 0 0 -0.8287 1.6411 5.9339 C 0 0 0 0 0 0 -0.2251 1.1931 4.7317 C 0 0 0 0 0 0 -0.8074 1.4400 3.4555 C 0 0 0 0 0 0 -2.0777 2.1672 3.3178 C 0 0 0 0 0 0 -2.3107 3.4340 2.7100 C 0 0 0 0 0 0 -3.6506 3.6191 2.8543 C 0 0 0 0 0 0 -4.2140 2.5712 3.4987 O 0 0 0 0 0 0 -3.2050 1.6468 3.7874 N 0 0 0 0 0 0 -4.4914 4.6450 2.4768 N 0 0 0 0 0 0 -0.1174 -0.3535 -0.0822 H 0 0 0 0 0 0 0.8227 1.1442 -0.2984 H 0 0 0 0 0 0 -0.7948 1.0027 -0.9744 H 0 0 0 0 0 0 1.6011 -0.0681 1.5191 H 0 0 0 0 0 0 2.5762 -0.5003 3.7082 H 0 0 0 0 0 0 2.5328 -0.3093 6.1298 H 0 0 0 0 0 0 1.4408 0.4803 8.2098 H 0 0 0 0 0 0 -0.7079 1.7295 8.0883 H 0 0 0 0 0 0 -1.7619 2.1849 5.9218 H 0 0 0 0 0 0 -1.5934 4.0847 2.2378 H 0 0 0 0 0 0 -5.4819 4.5843 2.6592 H 0 0 0 0 0 0 -4.1982 5.4625 1.9665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03704659 > 7.99652 > 0.000112105 > 1 > ZINC03704659-1022 $$$$ ZINC03704660 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.1815 9.5517 -0.3055 C 0 0 0 0 0 0 2.4740 8.0559 -0.1779 C 0 0 0 0 0 0 1.2335 7.3689 -0.1076 O 0 0 0 0 0 0 1.2329 5.9885 -0.0494 C 0 0 0 0 0 0 2.4208 5.2231 0.0483 C 0 0 0 0 0 0 2.3659 3.8213 0.1094 C 0 0 0 0 0 0 1.1262 3.1587 0.0808 C 0 0 0 0 0 0 1.0948 1.7504 0.1544 C 0 0 0 0 0 0 -0.1342 1.0670 0.1367 C 0 0 0 0 0 0 -1.3353 1.7921 0.0468 C 0 0 0 0 0 0 -1.3079 3.1978 -0.0277 C 0 0 0 0 0 0 -0.0782 3.9037 -0.0170 C 0 0 0 0 0 0 -0.0214 5.3249 -0.0897 C 0 0 0 0 0 0 -1.2404 6.1407 -0.1923 C 0 0 0 0 0 0 -1.7570 7.0810 0.7445 C 0 0 0 0 0 0 -2.8859 7.5463 0.1451 C 0 0 0 0 0 0 -3.0722 6.9523 -1.0562 O 0 0 0 0 0 0 -2.0160 6.0601 -1.2668 N 0 0 0 0 0 0 -3.8291 8.4734 0.5360 N 0 0 0 0 0 0 1.5984 9.7584 -1.2032 H 0 0 0 0 0 0 1.6136 9.9126 0.5521 H 0 0 0 0 0 0 3.1049 10.1277 -0.3645 H 0 0 0 0 0 0 3.0631 7.8732 0.7221 H 0 0 0 0 0 0 3.0496 7.7198 -1.0418 H 0 0 0 0 0 0 3.3940 5.6873 0.0797 H 0 0 0 0 0 0 3.2839 3.2567 0.1833 H 0 0 0 0 0 0 2.0135 1.1864 0.2260 H 0 0 0 0 0 0 -0.1556 -0.0118 0.1922 H 0 0 0 0 0 0 -2.2819 1.2712 0.0322 H 0 0 0 0 0 0 -2.2511 3.7195 -0.0976 H 0 0 0 0 0 0 -1.3411 7.3638 1.6973 H 0 0 0 0 0 0 -4.6015 8.7009 -0.0720 H 0 0 0 0 0 0 -3.7876 9.0010 1.3931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03704660 > 5.87748 > 7.02205e-05 > 1 > ZINC03704660-1023 $$$$ ZINC03704662 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0621 0.8757 0.1426 C 0 0 0 0 0 0 -0.6969 1.4740 1.2631 O 0 0 0 0 0 0 -0.7574 2.8527 1.3409 C 0 0 0 0 0 0 -0.1670 3.7106 0.3832 C 0 0 0 0 0 0 -0.2534 5.1189 0.5034 C 0 0 0 0 0 0 -0.9465 5.6822 1.6028 C 0 0 0 0 0 0 -1.5371 4.8344 2.5797 C 0 0 0 0 0 0 -1.4390 3.4232 2.4408 C 0 0 0 0 0 0 -2.0256 2.5802 3.4132 C 0 0 0 0 0 0 -2.7026 3.1215 4.5204 C 0 0 0 0 0 0 -2.7982 4.5150 4.6663 C 0 0 0 0 0 0 -2.2193 5.3635 3.7051 C 0 0 0 0 0 0 -1.0228 7.1468 1.7059 C 0 0 0 0 0 0 0.0331 8.0741 1.9371 C 0 0 0 0 0 0 -0.5925 9.2821 1.9302 C 0 0 0 0 0 0 -1.9211 9.1343 1.7204 O 0 0 0 0 0 0 -2.1876 7.7691 1.5744 N 0 0 0 0 0 0 -0.1262 10.5692 2.0961 N 0 0 0 0 0 0 0.3157 5.9871 -0.4096 O 0 0 0 0 0 0 0.8910 5.4602 -1.5963 C 0 0 0 0 0 0 -0.1319 -0.2086 0.2282 H 0 0 0 0 0 0 0.9967 1.1339 0.0991 H 0 0 0 0 0 0 -0.5462 1.1631 -0.7918 H 0 0 0 0 0 0 0.3620 3.2836 -0.4509 H 0 0 0 0 0 0 -1.9604 1.5061 3.3179 H 0 0 0 0 0 0 -3.1474 2.4668 5.2558 H 0 0 0 0 0 0 -3.3182 4.9364 5.5146 H 0 0 0 0 0 0 -2.3163 6.4294 3.8510 H 0 0 0 0 0 0 1.0812 7.8656 2.0744 H 0 0 0 0 0 0 -0.7605 11.3517 2.0382 H 0 0 0 0 0 0 0.8418 10.8111 2.2348 H 0 0 0 0 0 0 1.2219 6.2835 -2.2293 H 0 0 0 0 0 0 1.7638 4.8441 -1.3767 H 0 0 0 0 0 0 0.1674 4.8771 -2.1677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03704662 > 13.4859 > 8.38767e-05 > 1 > ZINC03704662-1024 $$$$ ZINC03706065 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.1281 5.9437 0.6773 C 0 0 0 0 0 0 -2.3524 5.2545 0.7481 C 0 0 0 0 0 0 -2.3963 3.8665 0.5159 C 0 0 0 0 0 0 -1.2145 3.1505 0.2064 C 0 0 0 0 0 0 0.0180 3.8538 0.1420 C 0 0 0 0 0 0 0.0550 5.2441 0.3758 C 0 0 0 0 0 0 1.2127 3.1666 -0.1556 C 0 0 0 0 0 0 1.1925 1.7801 -0.3925 C 0 0 0 0 0 0 -0.0235 1.0754 -0.3328 C 0 0 0 0 0 0 -1.2246 1.7510 -0.0312 C 0 0 0 0 0 0 -2.4689 0.9678 -0.0050 C 0 0 0 0 0 0 -2.6864 0.0305 0.9472 C 0 0 0 0 0 0 -3.8964 -0.7239 0.9031 C 0 0 0 0 0 0 -4.8036 -0.5509 -0.0313 N 0 0 0 0 0 0 -4.6113 0.3721 -1.0242 C 0 0 0 0 0 0 -5.4211 0.5680 -1.9205 O 0 0 0 0 0 0 -3.4284 1.1148 -0.9916 N 0 0 0 0 0 0 -3.3154 1.7796 -1.7420 H 0 0 0 0 0 0 -3.9749 -1.5953 1.9116 N 0 0 0 0 0 0 -2.8269 -1.4621 2.8028 C 0 0 0 0 0 0 -1.8927 -0.4169 2.1475 C 0 0 0 0 0 0 -1.0960 7.0090 0.8554 H 0 0 0 0 0 0 -3.2611 5.7908 0.9815 H 0 0 0 0 0 0 -3.3516 3.3665 0.5822 H 0 0 0 0 0 0 0.9910 5.7814 0.3254 H 0 0 0 0 0 0 2.1506 3.7010 -0.2057 H 0 0 0 0 0 0 2.1098 1.2586 -0.6252 H 0 0 0 0 0 0 -0.0349 0.0123 -0.5271 H 0 0 0 0 0 0 -4.8002 -2.1122 2.1795 H 0 0 0 0 0 0 -3.1602 -1.1286 3.7866 H 0 0 0 0 0 0 -2.3256 -2.4236 2.9229 H 0 0 0 0 0 0 -1.6857 0.4242 2.8098 H 0 0 0 0 0 0 -0.9489 -0.8608 1.8305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03706065 > -3.05582 > 0.000130663 > 1 > ZINC03706065-1025 $$$$ ZINC03706077 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.5250 -2.3748 5.0490 C 0 0 0 0 0 0 -1.7796 -0.8089 4.1700 S 0 0 0 0 0 0 -0.1979 -0.0182 4.0548 C 0 0 0 0 0 0 0.9543 -0.7980 3.8203 C 0 0 0 0 0 0 2.2236 -0.1912 3.7539 C 0 0 0 0 0 0 2.3501 1.2001 3.9261 C 0 0 0 0 0 0 1.2046 1.9861 4.1543 C 0 0 0 0 0 0 -0.0709 1.3861 4.2032 C 0 0 0 0 0 0 -1.2264 2.2579 4.4597 C 0 0 0 0 0 0 -2.1257 2.5442 3.4884 C 0 0 0 0 0 0 -3.2328 3.3863 3.8062 C 0 0 0 0 0 0 -3.4173 3.8897 5.0059 N 0 0 0 0 0 0 -2.5326 3.6207 6.0154 C 0 0 0 0 0 0 -2.6580 4.0627 7.1500 O 0 0 0 0 0 0 -1.4411 2.8024 5.7147 N 0 0 0 0 0 0 -0.8246 2.6123 6.4888 H 0 0 0 0 0 0 -4.0283 3.5846 2.7519 N 0 0 0 0 0 0 -3.5682 2.8043 1.6075 C 0 0 0 0 0 0 -2.2339 2.1506 2.0376 C 0 0 0 0 0 0 -0.9998 -2.2027 5.9888 H 0 0 0 0 0 0 -0.9468 -3.0732 4.4448 H 0 0 0 0 0 0 -2.4870 -2.8360 5.2729 H 0 0 0 0 0 0 0.8738 -1.8658 3.6868 H 0 0 0 0 0 0 3.1016 -0.7953 3.5746 H 0 0 0 0 0 0 3.3251 1.6649 3.8816 H 0 0 0 0 0 0 1.3028 3.0546 4.2855 H 0 0 0 0 0 0 -4.9752 3.9309 2.8036 H 0 0 0 0 0 0 -4.3117 2.0458 1.3580 H 0 0 0 0 0 0 -3.4342 3.4471 0.7364 H 0 0 0 0 0 0 -2.2549 1.0672 1.9211 H 0 0 0 0 0 0 -1.3869 2.5513 1.4803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03706077 > -4.53432 > 7.55624e-05 > 1 > ZINC03706077-1026 $$$$ ZINC03706223 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -6.2277 -1.8183 0.0287 C 0 0 0 0 0 0 -6.8308 -0.5446 -0.0498 C 0 0 0 0 0 0 -6.0250 0.6103 -0.0768 C 0 0 0 0 0 0 -4.6306 0.4578 -0.0246 C 0 0 0 0 0 0 -3.9898 -0.8032 0.0543 C 0 0 0 0 0 0 -4.8214 -1.9464 0.0804 C 0 0 0 0 0 0 -2.5834 -0.5306 0.0877 C 0 0 0 0 0 0 -2.4534 0.8398 0.0282 C 0 0 0 0 0 0 -3.6790 1.4533 -0.0386 O 0 0 0 0 0 0 -1.2684 1.6471 0.0293 C 0 0 0 0 0 0 -1.2711 3.0056 0.0642 C 0 0 0 0 0 0 -0.0173 3.6896 0.0569 C 0 0 0 0 0 0 1.1350 3.0608 0.0172 N 0 0 0 0 0 0 1.1782 1.6951 -0.0248 C 0 0 0 0 0 0 2.2221 1.0578 -0.0659 O 0 0 0 0 0 0 -0.0389 1.0152 -0.0193 N 0 0 0 0 0 0 0.0300 0.0122 -0.0585 H 0 0 0 0 0 0 -0.1669 5.0154 0.0992 N 0 0 0 0 0 0 -1.5751 5.3788 0.1944 C 0 0 0 0 0 0 -2.3616 4.0498 0.1254 C 0 0 0 0 0 0 -6.8490 -2.7037 0.0494 H 0 0 0 0 0 0 -7.9083 -0.4566 -0.0890 H 0 0 0 0 0 0 -6.4612 1.5955 -0.1366 H 0 0 0 0 0 0 -4.3755 -2.9280 0.1403 H 0 0 0 0 0 0 -1.8009 -1.2689 0.1509 H 0 0 0 0 0 0 0.5711 5.6928 0.2264 H 0 0 0 0 0 0 -1.7618 5.8988 1.1350 H 0 0 0 0 0 0 -1.8504 6.0462 -0.6235 H 0 0 0 0 0 0 -2.9893 3.9024 1.0047 H 0 0 0 0 0 0 -2.9838 3.9966 -0.7685 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03706223 > -30.4156 > 9.51852e-05 > 1 > ZINC03706223-1027 $$$$ ZINC03711120 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.9935 5.2980 0.0542 C 0 0 0 0 0 0 4.6390 4.3953 1.0761 C 0 0 0 0 0 0 3.3818 3.7602 1.0506 C 0 0 0 0 0 0 2.4747 4.0355 0.0065 C 0 0 0 0 0 0 2.8354 4.9301 -1.0237 C 0 0 0 0 0 0 4.0933 5.5638 -0.9963 C 0 0 0 0 0 0 1.1738 3.3493 -0.0191 C 0 0 0 0 0 0 -0.0144 4.0231 -0.0039 C 0 0 0 0 0 0 -1.2270 3.2025 -0.1006 C 0 0 0 0 0 0 -1.1520 1.8922 -0.1913 N 0 0 0 0 0 0 0.0286 1.2172 -0.2169 C 0 0 0 0 0 0 0.1061 -0.0006 -0.3091 O 0 0 0 0 0 0 1.1818 1.9769 -0.1372 N 0 0 0 0 0 0 2.0442 1.4564 -0.1780 H 0 0 0 0 0 0 -2.4861 3.6792 -0.1219 N 0 0 0 0 0 0 -2.8791 4.9888 -0.6087 C 0 0 0 0 0 0 -2.6281 6.0926 0.4246 C 0 0 0 0 0 0 -1.2486 6.0107 1.0943 C 0 0 0 0 0 0 -0.1257 5.5470 0.1503 C 0 0 0 0 0 0 5.9589 5.7836 0.0740 H 0 0 0 0 0 0 5.3323 4.1890 1.8791 H 0 0 0 0 0 0 3.1114 3.0678 1.8354 H 0 0 0 0 0 0 2.1509 5.1279 -1.8361 H 0 0 0 0 0 0 4.3697 6.2508 -1.7834 H 0 0 0 0 0 0 -3.2352 3.0030 -0.0933 H 0 0 0 0 0 0 -2.3333 5.1983 -1.5300 H 0 0 0 0 0 0 -3.9350 4.9675 -0.8812 H 0 0 0 0 0 0 -2.7389 7.0591 -0.0693 H 0 0 0 0 0 0 -3.3986 6.0625 1.1964 H 0 0 0 0 0 0 -1.0041 6.9938 1.4989 H 0 0 0 0 0 0 -1.2929 5.3437 1.9570 H 0 0 0 0 0 0 0.8046 5.9270 0.5702 H 0 0 0 0 0 0 -0.2192 6.0089 -0.8325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03711120 > -11.651 > 7.82476e-05 > 1 > ZINC03711120-1028 $$$$ ZINC03711147 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.9451 4.8876 -5.0328 C 0 0 0 0 0 0 -2.5761 5.0730 -4.7617 C 0 0 0 0 0 0 -1.7624 3.9664 -4.4504 C 0 0 0 0 0 0 -2.3138 2.6679 -4.4066 C 0 0 0 0 0 0 -3.6872 2.4870 -4.6833 C 0 0 0 0 0 0 -4.4999 3.5942 -4.9938 C 0 0 0 0 0 0 -1.4266 1.4814 -4.0663 C 0 0 0 0 0 0 -2.0106 0.5557 -3.0058 C 0 0 0 0 0 0 -2.0176 0.7887 -1.6648 C 0 0 0 0 0 0 -2.6550 -0.2457 -0.8443 C 0 0 0 0 0 0 -3.1726 -1.3228 -1.3982 N 0 0 0 0 0 0 -3.1742 -1.5459 -2.7423 C 0 0 0 0 0 0 -3.6639 -2.5408 -3.2592 O 0 0 0 0 0 0 -2.5863 -0.5780 -3.5381 N 0 0 0 0 0 0 -2.6092 -0.7660 -4.5282 H 0 0 0 0 0 0 -2.7826 -0.2000 0.4953 N 0 0 0 0 0 0 -2.8402 1.0099 1.2952 C 0 0 0 0 0 0 -1.4547 1.6248 1.5303 C 0 0 0 0 0 0 -0.5938 1.7318 0.2621 C 0 0 0 0 0 0 -1.4012 2.0308 -1.0126 C 0 0 0 0 0 0 -4.5694 5.7365 -5.2718 H 0 0 0 0 0 0 -2.1498 6.0653 -4.7935 H 0 0 0 0 0 0 -0.7132 4.1234 -4.2454 H 0 0 0 0 0 0 -4.1295 1.5013 -4.6564 H 0 0 0 0 0 0 -5.5503 3.4506 -5.2025 H 0 0 0 0 0 0 -0.4331 1.8113 -3.7634 H 0 0 0 0 0 0 -1.2647 0.9270 -4.9918 H 0 0 0 0 0 0 -3.1625 -1.0173 0.9501 H 0 0 0 0 0 0 -3.4973 1.7267 0.8003 H 0 0 0 0 0 0 -3.3109 0.7817 2.2523 H 0 0 0 0 0 0 -0.9123 1.0460 2.2794 H 0 0 0 0 0 0 -1.5899 2.6173 1.9628 H 0 0 0 0 0 0 -0.0253 0.8110 0.1212 H 0 0 0 0 0 0 0.1508 2.5138 0.4166 H 0 0 0 0 0 0 -2.1855 2.7633 -0.8213 H 0 0 0 0 0 0 -0.7273 2.5131 -1.7166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03711147 > -10.0497 > 0.000118783 > 1 > ZINC03711147-1029 $$$$ ZINC03711270 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5569 1.6621 1.1720 C 0 0 0 0 0 0 -1.1906 1.5047 -0.0765 C 0 0 0 0 0 0 -0.6802 2.1613 -1.2141 C 0 0 0 0 0 0 0.4606 2.9797 -1.1062 C 0 0 0 0 0 0 1.0868 3.1511 0.1492 C 0 0 0 0 0 0 0.5847 2.4803 1.2839 C 0 0 0 0 0 0 2.3002 3.9726 0.2867 C 0 0 0 0 0 0 2.2920 5.3316 0.1412 C 0 0 0 0 0 0 3.5897 6.0060 0.2652 C 0 0 0 0 0 0 4.6887 5.3212 0.4975 N 0 0 0 0 0 0 4.7039 3.9695 0.6430 C 0 0 0 0 0 0 5.7218 3.3263 0.8617 O 0 0 0 0 0 0 3.4888 3.3180 0.5356 N 0 0 0 0 0 0 3.5364 2.3151 0.6256 H 0 0 0 0 0 0 3.7907 7.3343 0.1674 N 0 0 0 0 0 0 2.8095 8.3747 0.4155 C 0 0 0 0 0 0 1.8190 8.5370 -0.7449 C 0 0 0 0 0 0 1.2186 7.2141 -1.2457 C 0 0 0 0 0 0 1.0315 6.1613 -0.1404 C 0 0 0 0 0 0 0.9463 3.5991 -2.2083 F 0 0 0 0 0 0 -0.9449 1.1529 2.0432 H 0 0 0 0 0 0 -2.0654 0.8760 -0.1639 H 0 0 0 0 0 0 -1.1587 2.0370 -2.1743 H 0 0 0 0 0 0 1.0735 2.5971 2.2409 H 0 0 0 0 0 0 4.7475 7.6561 0.1672 H 0 0 0 0 0 0 3.3302 9.3172 0.5892 H 0 0 0 0 0 0 2.2828 8.1482 1.3435 H 0 0 0 0 0 0 2.3023 9.0460 -1.5801 H 0 0 0 0 0 0 1.0159 9.1993 -0.4185 H 0 0 0 0 0 0 1.8440 6.7965 -2.0368 H 0 0 0 0 0 0 0.2583 7.4269 -1.7171 H 0 0 0 0 0 0 0.2142 5.5147 -0.4484 H 0 0 0 0 0 0 0.6875 6.6198 0.7865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03711270 > -5.82093 > 0.000184053 > 1 > ZINC03711270-1030 $$$$ ZINC03711288 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.6327 4.1062 3.3724 C 0 0 0 0 0 0 3.3578 3.5130 3.3273 C 0 0 0 0 0 0 2.6672 3.4150 2.1042 C 0 0 0 0 0 0 3.2451 3.9117 0.9112 C 0 0 0 0 0 0 4.5347 4.5037 0.9640 C 0 0 0 0 0 0 5.2204 4.5998 2.1926 C 0 0 0 0 0 0 5.1378 4.9951 -0.2122 C 0 0 0 0 0 0 4.4694 4.8959 -1.4466 C 0 0 0 0 0 0 3.1906 4.3123 -1.5082 C 0 0 0 0 0 0 2.5708 3.8359 -0.3351 C 0 0 0 0 0 0 1.2417 3.2196 -0.4654 C 0 0 0 0 0 0 0.0957 3.9077 -0.1896 C 0 0 0 0 0 0 -1.1595 3.1644 -0.3422 C 0 0 0 0 0 0 -1.1560 1.9028 -0.7157 N 0 0 0 0 0 0 -0.0162 1.2124 -0.9906 C 0 0 0 0 0 0 -0.0073 0.0392 -1.3383 O 0 0 0 0 0 0 1.1761 1.9019 -0.8603 N 0 0 0 0 0 0 2.0083 1.3679 -1.0585 H 0 0 0 0 0 0 -2.3907 3.6686 -0.1335 N 0 0 0 0 0 0 -2.7652 5.0672 -0.2357 C 0 0 0 0 0 0 -2.3479 5.8774 0.9980 C 0 0 0 0 0 0 -0.8984 5.6327 1.4447 C 0 0 0 0 0 0 0.0725 5.3683 0.2816 C 0 0 0 0 0 0 5.1620 4.1799 4.3115 H 0 0 0 0 0 0 2.9081 3.1302 4.2323 H 0 0 0 0 0 0 1.6914 2.9517 2.0997 H 0 0 0 0 0 0 6.2015 5.0500 2.2363 H 0 0 0 0 0 0 6.1197 5.4445 -0.1740 H 0 0 0 0 0 0 4.9391 5.2663 -2.3465 H 0 0 0 0 0 0 2.6807 4.2341 -2.4579 H 0 0 0 0 0 0 -3.1669 3.0250 -0.1846 H 0 0 0 0 0 0 -3.8447 5.1366 -0.3755 H 0 0 0 0 0 0 -2.3177 5.4857 -1.1384 H 0 0 0 0 0 0 -3.0176 5.6600 1.8314 H 0 0 0 0 0 0 -2.4856 6.9364 0.7748 H 0 0 0 0 0 0 -0.8603 4.7948 2.1429 H 0 0 0 0 0 0 -0.5614 6.5005 2.0132 H 0 0 0 0 0 0 1.0640 5.6584 0.6248 H 0 0 0 0 0 0 -0.1382 6.0200 -0.5661 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 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 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 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 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03711288 > -4.48528 > 0.000143635 > 1 > ZINC03711288-1031 $$$$ ZINC03711333 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.2306 0.2164 -5.1639 C 0 0 0 0 0 0 1.8797 -0.6470 -6.2200 C 0 0 0 0 0 0 0.5246 -0.8295 -6.5581 C 0 0 0 0 0 0 -0.4785 -0.1494 -5.8427 C 0 0 0 0 0 0 -0.1312 0.7174 -4.7840 C 0 0 0 0 0 0 1.2274 0.8975 -4.4466 C 0 0 0 0 0 0 -1.2123 1.4500 -4.0081 C 0 0 0 0 0 0 -1.8629 0.6027 -2.9204 C 0 0 0 0 0 0 -1.7461 0.7810 -1.5750 C 0 0 0 0 0 0 -2.5043 -0.1614 -0.7447 C 0 0 0 0 0 0 -3.2241 -1.1187 -1.2915 N 0 0 0 0 0 0 -3.3246 -1.3033 -2.6377 C 0 0 0 0 0 0 -3.9878 -2.1984 -3.1440 O 0 0 0 0 0 0 -2.6309 -0.4152 -3.4414 N 0 0 0 0 0 0 -2.6955 -0.5780 -4.4395 H 0 0 0 0 0 0 -2.5548 -0.1375 0.6002 N 0 0 0 0 0 0 -2.4125 1.0550 1.4152 C 0 0 0 0 0 0 -0.9453 1.4490 1.6158 C 0 0 0 0 0 0 -0.1090 1.3933 0.3292 C 0 0 0 0 0 0 -0.8652 1.8574 -0.9281 C 0 0 0 0 0 0 -1.7809 -0.3365 -6.1661 F 0 0 0 0 0 0 3.2704 0.3547 -4.9030 H 0 0 0 0 0 0 2.6481 -1.1715 -6.7694 H 0 0 0 0 0 0 0.2494 -1.4936 -7.3642 H 0 0 0 0 0 0 1.5066 1.5555 -3.6365 H 0 0 0 0 0 0 -1.9898 1.7505 -4.7123 H 0 0 0 0 0 0 -0.8268 2.3915 -3.6221 H 0 0 0 0 0 0 -3.0331 -0.9008 1.0564 H 0 0 0 0 0 0 -2.9628 1.8698 0.9420 H 0 0 0 0 0 0 -2.8896 0.8885 2.3818 H 0 0 0 0 0 0 -0.4858 0.8011 2.3638 H 0 0 0 0 0 0 -0.9115 2.4564 2.0332 H 0 0 0 0 0 0 0.2636 0.3795 0.1722 H 0 0 0 0 0 0 0.7791 2.0105 0.4713 H 0 0 0 0 0 0 -1.4618 2.7471 -0.7258 H 0 0 0 0 0 0 -0.1002 2.1598 -1.6393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03711333 > -16.6086 > 9.38097e-05 > 1 > ZINC03711333-1032 $$$$ ZINC03711446 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -8.2093 -3.5811 1.0694 C 0 0 0 0 0 0 -7.1666 -3.9178 1.9590 C 0 0 0 0 0 0 -5.8663 -3.4272 1.7305 C 0 0 0 0 0 0 -5.6440 -2.6083 0.6125 C 0 0 0 0 0 0 -6.6657 -2.2494 -0.3026 C 0 0 0 0 0 0 -7.9615 -2.7557 -0.0504 C 0 0 0 0 0 0 -6.0398 -1.4193 -1.2891 C 0 0 0 0 0 0 -4.7198 -1.3127 -0.9171 C 0 0 0 0 0 0 -4.4549 -2.0346 0.2189 O 0 0 0 0 0 0 -3.6421 -0.6314 -1.5648 C 0 0 0 0 0 0 -2.6760 0.0746 -0.9038 C 0 0 0 0 0 0 -1.6033 0.6303 -1.7362 C 0 0 0 0 0 0 -1.5976 0.4573 -3.0404 N 0 0 0 0 0 0 -2.5549 -0.2487 -3.6990 C 0 0 0 0 0 0 -2.5534 -0.4204 -4.9105 O 0 0 0 0 0 0 -3.5652 -0.7910 -2.9293 N 0 0 0 0 0 0 -4.2503 -1.3368 -3.4270 H 0 0 0 0 0 0 -0.5483 1.3292 -1.2770 N 0 0 0 0 0 0 0.0447 1.1703 0.0380 C 0 0 0 0 0 0 -0.7295 1.9336 1.1172 C 0 0 0 0 0 0 -2.2515 1.7603 1.0188 C 0 0 0 0 0 0 -2.6916 0.3437 0.6095 C 0 0 0 0 0 0 -9.2070 -3.9602 1.2472 H 0 0 0 0 0 0 -7.3658 -4.5515 2.8129 H 0 0 0 0 0 0 -5.0511 -3.6710 2.3944 H 0 0 0 0 0 0 -8.7698 -2.5082 -0.7221 H 0 0 0 0 0 0 -6.5185 -0.9630 -2.1414 H 0 0 0 0 0 0 0.0682 1.7372 -1.9645 H 0 0 0 0 0 0 0.0818 0.1066 0.2788 H 0 0 0 0 0 0 1.0804 1.5111 0.0097 H 0 0 0 0 0 0 -0.3832 1.5970 2.0955 H 0 0 0 0 0 0 -0.4904 2.9968 1.0652 H 0 0 0 0 0 0 -2.6643 2.4846 0.3144 H 0 0 0 0 0 0 -2.6884 2.0133 1.9858 H 0 0 0 0 0 0 -3.7126 0.2337 0.9716 H 0 0 0 0 0 0 -2.1065 -0.4192 1.1234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03711446 > -29.8189 > 7.71811e-05 > 1 > ZINC03711446-1033 $$$$ ZINC03716254 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -7.1701 2.1865 0.7949 C 0 0 0 0 0 0 -5.8541 2.5941 0.4500 O 0 0 0 0 0 0 -5.6073 3.9356 0.2365 C 0 0 0 0 0 0 -6.6048 4.9354 0.3756 C 0 0 0 0 0 0 -6.3124 6.2901 0.1201 C 0 0 0 0 0 0 -7.3129 7.2748 0.2608 C 0 0 0 0 0 0 -7.0155 8.6267 -0.0006 C 0 0 0 0 0 0 -5.7184 8.9985 -0.4039 C 0 0 0 0 0 0 -4.7163 8.0190 -0.5459 C 0 0 0 0 0 0 -5.0102 6.6650 -0.2839 C 0 0 0 0 0 0 -4.0146 5.6805 -0.4213 C 0 0 0 0 0 0 -4.2998 4.3238 -0.1555 C 0 0 0 0 0 0 -3.2167 3.3535 -0.3065 C 0 0 0 0 0 0 -2.3561 3.3370 -1.3358 N 0 0 0 0 0 0 -1.4044 2.3338 -1.2138 N 0 0 0 0 0 0 -1.5614 1.6388 -0.0881 C 0 0 0 0 0 0 -2.8849 2.1497 0.9414 S 0 0 0 0 0 0 -0.7365 0.5916 0.2676 N 0 0 0 0 0 0 -7.1913 1.1026 0.9076 H 0 0 0 0 0 0 -7.4870 2.6216 1.7436 H 0 0 0 0 0 0 -7.8871 2.4498 0.0161 H 0 0 0 0 0 0 -7.6103 4.6841 0.6740 H 0 0 0 0 0 0 -8.3116 7.0002 0.5677 H 0 0 0 0 0 0 -7.7836 9.3789 0.1071 H 0 0 0 0 0 0 -5.4914 10.0354 -0.6056 H 0 0 0 0 0 0 -3.7239 8.3120 -0.8568 H 0 0 0 0 0 0 -3.0179 5.9613 -0.7308 H 0 0 0 0 0 0 0.1126 0.4610 -0.2606 H 0 0 0 0 0 0 -0.7423 0.2470 1.2144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03716254 > 7.81651 > 9.99705e-05 > 1 > ZINC03716254-1034 $$$$ ZINC03716269 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.1072 5.6254 -1.2852 C 0 0 0 0 0 0 -4.6139 5.3819 0.0178 O 0 0 0 0 0 0 -5.4954 4.3310 0.0815 C 0 0 0 0 0 0 -6.8872 4.5938 0.0592 C 0 0 0 0 0 0 -7.3700 5.9198 -0.0129 C 0 0 0 0 0 0 -8.7548 6.1751 -0.0415 C 0 0 0 0 0 0 -9.6694 5.1062 0.0024 C 0 0 0 0 0 0 -9.1997 3.7811 0.0774 C 0 0 0 0 0 0 -7.8136 3.5214 0.1071 C 0 0 0 0 0 0 -7.3486 2.1951 0.1866 C 0 0 0 0 0 0 -5.9668 1.9348 0.2252 C 0 0 0 0 0 0 -5.0324 2.9926 0.1785 C 0 0 0 0 0 0 -3.6064 2.6766 0.2324 C 0 0 0 0 0 0 -2.6985 3.2899 1.0053 N 0 0 0 0 0 0 -1.4205 2.7764 0.8303 N 0 0 0 0 0 0 -1.4043 1.7864 -0.0600 C 0 0 0 0 0 0 -2.9539 1.3843 -0.7750 S 0 0 0 0 0 0 -0.2540 1.1097 -0.4089 N 0 0 0 0 0 0 -3.4603 6.5022 -1.2652 H 0 0 0 0 0 0 -3.5172 4.7849 -1.6519 H 0 0 0 0 0 0 -4.9145 5.8194 -1.9929 H 0 0 0 0 0 0 -6.6791 6.7499 -0.0416 H 0 0 0 0 0 0 -9.1139 7.1927 -0.0946 H 0 0 0 0 0 0 -10.7316 5.3028 -0.0181 H 0 0 0 0 0 0 -9.9090 2.9671 0.1143 H 0 0 0 0 0 0 -8.0487 1.3732 0.2278 H 0 0 0 0 0 0 -5.6259 0.9129 0.3036 H 0 0 0 0 0 0 -0.3203 0.2211 -0.8793 H 0 0 0 0 0 0 0.5613 1.2554 0.1672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03716269 > 15.6926 > 6.43475e-05 > 1 > ZINC03716269-1035 $$$$ ZINC03716771 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.8581 -0.8846 0.2793 C 0 0 0 0 0 0 -2.4162 -0.3907 0.1526 C 0 0 0 0 0 0 -2.4371 1.0287 0.1382 O 0 0 0 0 0 0 -1.2410 1.7150 0.0611 C 0 0 0 0 0 0 0.0143 1.0707 -0.0617 C 0 0 0 0 0 0 1.1995 1.8218 -0.1347 C 0 0 0 0 0 0 1.1540 3.2269 -0.0882 C 0 0 0 0 0 0 2.3555 3.9614 -0.1676 C 0 0 0 0 0 0 2.3304 5.3672 -0.1272 C 0 0 0 0 0 0 1.1024 6.0416 -0.0077 C 0 0 0 0 0 0 -0.0994 5.3123 0.0720 C 0 0 0 0 0 0 -0.0917 3.8953 0.0355 C 0 0 0 0 0 0 -1.2891 3.1312 0.1103 C 0 0 0 0 0 0 -2.5921 3.7794 0.2357 C 0 0 0 0 0 0 -3.0160 4.4661 1.3073 N 0 0 0 0 0 0 -4.2935 4.9789 1.1294 N 0 0 0 0 0 0 -4.7932 4.6557 -0.0630 C 0 0 0 0 0 0 -3.7433 3.7041 -1.0958 S 0 0 0 0 0 0 -6.0509 5.0421 -0.4778 N 0 0 0 0 0 0 -4.4640 -0.5381 -0.5580 H 0 0 0 0 0 0 -3.8987 -1.9737 0.2961 H 0 0 0 0 0 0 -4.3157 -0.5171 1.1982 H 0 0 0 0 0 0 -1.9765 -0.7757 -0.7687 H 0 0 0 0 0 0 -1.8274 -0.7561 0.9955 H 0 0 0 0 0 0 0.0991 -0.0040 -0.1020 H 0 0 0 0 0 0 2.1467 1.3106 -0.2277 H 0 0 0 0 0 0 3.3030 3.4507 -0.2599 H 0 0 0 0 0 0 3.2522 5.9276 -0.1868 H 0 0 0 0 0 0 1.0795 7.1213 0.0259 H 0 0 0 0 0 0 -1.0224 5.8656 0.1668 H 0 0 0 0 0 0 -6.4826 4.5508 -1.2442 H 0 0 0 0 0 0 -6.6735 5.3986 0.2310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03716771 > 11.3785 > 0.000126745 > 1 > ZINC03716771-1036 $$$$ ZINC03776169 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0092 0.8304 0.0545 C 0 0 0 0 0 0 -0.6162 1.6036 1.2037 C 0 0 0 0 0 0 -0.5906 2.8317 1.2481 O 0 0 0 0 0 0 -1.1702 0.8027 2.1317 O 0 0 0 0 0 0 -1.8169 1.3710 3.2606 C 0 0 2 0 0 0 -2.2546 2.3360 2.9965 H 0 0 0 0 0 0 -0.8175 1.5869 4.4055 C 0 0 0 0 0 0 -1.5010 2.2490 5.6070 C 0 0 0 0 0 0 -2.8285 1.5958 5.9659 C 0 0 0 0 0 0 -3.5331 0.7483 5.0731 C 0 0 0 0 0 0 -4.7618 0.1791 5.4920 C 0 0 0 0 0 0 -5.2615 0.4906 6.7867 C 0 0 0 0 0 0 -6.4865 -0.0322 7.2680 C 0 0 0 0 0 0 -6.9495 0.3002 8.5580 C 0 0 0 0 0 0 -6.1973 1.1573 9.3836 C 0 0 0 0 0 0 -4.9757 1.6866 8.9196 C 0 0 0 0 0 0 -4.5107 1.3555 7.6287 C 0 0 0 0 0 0 -5.4318 -0.6477 4.6639 N 0 0 0 0 0 0 -2.9614 0.4391 3.6878 C 0 0 0 0 0 0 0.7837 0.1599 0.4256 H 0 0 0 0 0 0 0.4602 1.5174 -0.6616 H 0 0 0 0 0 0 -0.7476 0.2404 -0.4617 H 0 0 0 0 0 0 -0.3993 0.6237 4.7016 H 0 0 0 0 0 0 0.0224 2.2004 4.0758 H 0 0 0 0 0 0 -0.8257 2.2332 6.4637 H 0 0 0 0 0 0 -1.6914 3.2983 5.3750 H 0 0 0 0 0 0 -7.0863 -0.6885 6.6561 H 0 0 0 0 0 0 -7.8889 -0.1031 8.9184 H 0 0 0 0 0 0 -6.5621 1.4068 10.3728 H 0 0 0 0 0 0 -4.4215 2.3422 9.5769 H 0 0 0 0 0 0 -6.2827 -1.1197 4.9328 H 0 0 0 0 0 0 -5.0644 -0.9135 3.7602 H 0 0 0 0 0 0 -3.7495 0.4889 2.9353 H 0 0 0 0 0 0 -2.6061 -0.5925 3.7036 H 0 0 0 0 0 0 -3.3419 1.8615 7.1857 N 0 3 0 0 0 0 -2.8186 2.4800 7.8050 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 19 1 0 0 0 5 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 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 17 1 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 35 2 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 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03776169 > 5_R_4_19_7_6 > 28.7434 > 7.40307e-05 > 1 > 5_R_4_19_7_6 > 5_R_4_19_7_6 > ZINC03776169-1037 $$$$ ZINC03778003 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 1.5304 5.8068 1.4122 C 0 0 0 0 0 0 2.9168 5.7556 1.6410 C 0 0 0 0 0 0 3.6162 4.5528 1.4385 C 0 0 0 0 0 0 2.9246 3.4016 1.0082 C 0 0 0 0 0 0 1.5156 3.4310 0.7741 C 0 0 0 0 0 0 0.8392 4.6578 0.9833 C 0 0 0 0 0 0 1.1332 2.0994 0.3531 C 0 0 0 0 0 0 -0.0648 1.4364 -0.0281 C 0 0 0 0 0 0 -0.0332 0.0528 -0.4032 C 0 0 0 0 0 0 1.2186 -0.6310 -0.3789 C 0 0 0 0 0 0 2.3242 1.3297 0.3430 C 0 0 0 0 0 0 3.3997 2.1221 0.7413 N 0 0 0 0 0 0 4.3635 1.8353 0.8256 H 0 0 0 0 0 0 1.3778 -2.0972 -0.7574 C 0 0 0 0 0 0 0.0628 -2.8720 -0.6439 C 0 0 0 0 0 0 -1.0842 -2.1315 -1.3404 C 0 0 0 0 0 0 -1.2725 -0.7129 -0.7986 C 0 0 0 0 0 0 -2.4184 -0.2717 -0.7222 O 0 0 0 0 0 0 -1.1993 2.1605 -0.0286 N 0 0 0 0 0 0 0.9942 6.7337 1.5653 H 0 0 0 0 0 0 3.4410 6.6430 1.9702 H 0 0 0 0 0 0 4.6826 4.5284 1.6157 H 0 0 0 0 0 0 -0.2250 4.7294 0.8111 H 0 0 0 0 0 0 2.1344 -2.5727 -0.1310 H 0 0 0 0 0 0 1.7440 -2.1488 -1.7844 H 0 0 0 0 0 0 -0.1905 -3.0101 0.4088 H 0 0 0 0 0 0 0.1774 -3.8723 -1.0633 H 0 0 0 0 0 0 -2.0169 -2.6824 -1.2123 H 0 0 0 0 0 0 -0.9026 -2.0695 -2.4136 H 0 0 0 0 0 0 -1.2613 3.0601 0.4239 H 0 0 0 0 0 0 -2.0872 1.6904 -0.1964 H 0 0 0 0 0 0 2.3475 0.0170 -0.0129 N 0 3 0 0 0 0 3.2262 -0.5081 -0.0106 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 32 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03778003 > 79.1323 > 0.000113189 > 1 > ZINC03778003-1038 $$$$ ZINC03779779 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4348 -3.2059 0.1033 C 0 0 0 0 0 0 1.2411 -2.2577 0.0679 C 0 0 0 0 0 0 1.3393 -0.8325 -0.0173 C 0 0 0 0 0 0 0.1245 -0.0668 -0.0604 C 0 0 0 0 0 0 -1.1363 -0.7218 -0.0157 C 0 0 0 0 0 0 -2.5316 -0.3325 -0.0238 C 0 0 0 0 0 0 -3.2392 0.8936 -0.0801 C 0 0 0 0 0 0 -4.6468 0.9235 -0.0727 C 0 0 0 0 0 0 -5.3809 -0.2739 -0.0073 C 0 0 0 0 0 0 -4.7067 -1.5062 0.0536 C 0 0 0 0 0 0 -3.2969 -1.5370 0.0468 C 0 0 0 0 0 0 -2.4276 -2.6211 0.1041 N 0 0 0 0 0 0 -2.7111 -3.5877 0.1649 H 0 0 0 0 0 0 -1.1219 -2.1364 0.0677 C 0 0 0 0 0 0 0.1061 1.2802 -0.1180 N 0 0 0 0 0 0 2.7059 -0.1943 -0.0326 C 0 0 0 0 0 0 3.6649 -0.6175 0.6133 O 0 0 0 0 0 0 2.7908 0.8702 -0.8552 O 0 0 0 0 0 0 4.0302 1.5509 -0.9863 C 0 0 0 0 0 0 2.9594 -3.1270 1.0569 H 0 0 0 0 0 0 2.1358 -4.2471 -0.0215 H 0 0 0 0 0 0 3.1426 -2.9770 -0.6948 H 0 0 0 0 0 0 -2.7047 1.8311 -0.1255 H 0 0 0 0 0 0 -5.1672 1.8709 -0.1156 H 0 0 0 0 0 0 -6.4623 -0.2428 -0.0013 H 0 0 0 0 0 0 -5.2834 -2.4192 0.1068 H 0 0 0 0 0 0 0.9480 1.7748 -0.3901 H 0 0 0 0 0 0 -0.7533 1.7644 -0.3321 H 0 0 0 0 0 0 4.3584 1.9514 -0.0260 H 0 0 0 0 0 0 4.8040 0.8819 -1.3654 H 0 0 0 0 0 0 3.9282 2.3819 -1.6842 H 0 0 0 0 0 0 0.0286 -2.8573 0.1042 N 0 3 0 0 0 0 0.0023 -3.8785 0.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 32 2 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03779779 > 80.4787 > 0.00016571 > 1 > ZINC03779779-1039 $$$$ ZINC03783015 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.0772 -4.6489 1.1225 C 0 0 0 0 0 0 0.4528 -3.7796 2.0947 C 0 0 0 0 0 0 0.1055 -2.4152 2.0857 C 0 0 0 0 0 0 -0.7723 -1.9150 1.0991 C 0 0 0 0 0 0 -1.3078 -2.7911 0.1304 C 0 0 0 0 0 0 -0.9591 -4.1551 0.1426 C 0 0 0 0 0 0 -1.1250 -0.4376 1.0639 C 0 0 0 0 0 0 -0.3177 0.3592 0.0121 C 0 0 1 0 0 0 -0.8592 0.3289 -0.9351 H 0 0 0 0 0 0 -0.0034 1.8282 0.3958 C 0 0 0 0 0 0 1.4577 1.9265 0.2593 N 0 0 0 0 0 0 2.2075 3.1025 0.5017 C 0 0 0 0 0 0 3.5180 3.0193 0.3651 N 0 0 0 0 0 0 4.0283 1.7849 -0.0033 C 0 0 0 0 0 0 3.3506 0.6417 -0.2454 C 0 0 0 0 0 0 4.1075 -0.4553 -0.5951 N 0 0 0 0 0 0 5.3285 0.0987 -0.5550 C 0 0 0 0 0 0 5.3441 1.4092 -0.2141 N 0 0 0 0 0 0 6.1686 1.9907 -0.1323 H 0 0 0 0 0 0 1.9350 0.7274 -0.0979 C 0 0 0 0 0 0 0.1851 -5.6979 1.1345 H 0 0 0 0 0 0 1.1215 -4.1656 2.8518 H 0 0 0 0 0 0 0.5182 -1.7655 2.8445 H 0 0 0 0 0 0 -1.9928 -2.4319 -0.6250 H 0 0 0 0 0 0 -1.3729 -4.8288 -0.5952 H 0 0 0 0 0 0 -0.9836 -0.0226 2.0630 H 0 0 0 0 0 0 -2.1926 -0.3442 0.8567 H 0 0 0 0 0 0 -0.5003 2.5291 -0.2763 H 0 0 0 0 0 0 -0.3020 2.0624 1.4184 H 0 0 0 0 0 0 1.6646 4.0060 0.7859 H 0 0 0 0 0 0 6.2289 -0.4581 -0.7769 H 0 0 0 0 0 0 1.0065 -0.2139 -0.2529 N 0 3 0 0 0 0 1.1956 -1.1898 -0.4618 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 2 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03783015 > 8_S_32_10_7_9 > 53.1737 > 8.28794e-05 > 1 > 8_S_32_10_7_9 > 8_S_32_10_7_9 > ZINC03783015-1040 $$$$ ZINC03783112 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.6566 -2.6253 -1.5470 C 0 0 0 0 0 0 2.4300 -2.4324 -0.6682 C 0 0 0 0 0 0 2.2258 -1.4124 0.1941 C 0 0 0 0 0 0 3.1699 -0.3996 0.4607 N 0 0 0 0 0 0 4.5064 -0.5121 0.6200 C 0 0 0 0 0 0 5.1798 0.5823 0.9583 N 0 0 0 0 0 0 4.1632 1.5118 1.0257 C 0 0 0 0 0 0 2.8861 0.9541 0.7036 C 0 0 0 0 0 0 1.7394 1.7913 0.6923 C 0 0 0 0 0 0 0.4556 1.3322 0.3135 C 0 0 0 0 0 0 -0.6483 2.2068 0.3305 C 0 0 0 0 0 0 -0.4842 3.5495 0.7168 C 0 0 0 0 0 0 0.7892 4.0274 1.0749 C 0 0 0 0 0 0 1.8964 3.1563 1.0553 C 0 0 0 0 0 0 4.2456 2.8810 1.3665 C 0 0 0 0 0 0 5.4230 3.4360 1.6817 N 0 0 0 0 0 0 1.3870 -3.5201 -0.8315 C 0 0 0 0 0 0 4.3164 -3.3820 -1.1210 H 0 0 0 0 0 0 3.3539 -2.9710 -2.5365 H 0 0 0 0 0 0 4.2230 -1.7090 -1.7044 H 0 0 0 0 0 0 1.3161 -1.3047 0.7652 H 0 0 0 0 0 0 5.0135 -1.4628 0.5254 H 0 0 0 0 0 0 0.2784 0.3234 -0.0188 H 0 0 0 0 0 0 -1.6270 1.8482 0.0394 H 0 0 0 0 0 0 -1.3361 4.2156 0.7268 H 0 0 0 0 0 0 0.8979 5.0653 1.3553 H 0 0 0 0 0 0 5.5666 4.4044 1.9197 H 0 0 0 0 0 0 6.2454 2.8427 1.6572 H 0 0 0 0 0 0 0.5312 -3.3670 -0.1727 H 0 0 0 0 0 0 1.0190 -3.5464 -1.8580 H 0 0 0 0 0 0 1.8166 -4.4958 -0.6006 H 0 0 0 0 0 0 3.1221 3.6320 1.3762 N 0 3 0 0 0 0 3.1732 4.6195 1.6245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03783112 > 29.7989 > 9.65927e-05 > 1 > ZINC03783112-1041 $$$$ ZINC03783449 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.4823 -2.9045 -1.5413 C 0 0 0 0 0 0 2.9396 -2.6691 -0.1442 C 0 0 0 0 0 0 3.1562 -3.5369 0.8577 C 0 0 0 0 0 0 2.1237 -1.3995 0.0482 C 0 0 0 0 0 0 2.9111 -0.1752 0.1530 N 0 0 0 0 0 0 4.2537 -0.0813 0.2867 C 0 0 0 0 0 0 4.7827 1.1364 0.3575 N 0 0 0 0 0 0 3.6537 1.9238 0.2795 C 0 0 0 0 0 0 2.4567 1.1513 0.1682 C 0 0 0 0 0 0 1.2016 1.8070 0.1026 C 0 0 0 0 0 0 -0.0226 1.1041 0.0204 C 0 0 0 0 0 0 -1.2420 1.8060 -0.0466 C 0 0 0 0 0 0 -1.2527 3.2130 -0.0298 C 0 0 0 0 0 0 -0.0429 3.9256 0.0590 C 0 0 0 0 0 0 1.1787 3.2270 0.1278 C 0 0 0 0 0 0 3.5564 3.3339 0.3016 C 0 0 0 0 0 0 4.6559 4.0920 0.4018 N 0 0 0 0 0 0 4.1251 -2.0835 -1.8585 H 0 0 0 0 0 0 4.0659 -3.8249 -1.5923 H 0 0 0 0 0 0 2.6636 -2.9918 -2.2567 H 0 0 0 0 0 0 2.7623 -3.3686 1.8501 H 0 0 0 0 0 0 3.7324 -4.4392 0.7051 H 0 0 0 0 0 0 1.5150 -1.4879 0.9494 H 0 0 0 0 0 0 1.4433 -1.3109 -0.7991 H 0 0 0 0 0 0 4.8905 -0.9545 0.3279 H 0 0 0 0 0 0 -0.0662 0.0279 0.0147 H 0 0 0 0 0 0 -2.1758 1.2628 -0.1096 H 0 0 0 0 0 0 -2.1927 3.7452 -0.0816 H 0 0 0 0 0 0 -0.0722 5.0057 0.0752 H 0 0 0 0 0 0 4.6697 5.0990 0.4303 H 0 0 0 0 0 0 5.5510 3.6189 0.4632 H 0 0 0 0 0 0 2.3394 3.9174 0.2220 N 0 3 0 0 0 0 2.2611 4.9338 0.2365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 32 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03783449 > 22.101 > 0.000145472 > 1 > ZINC03783449-1042 $$$$ ZINC03783537 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9328 1.3806 -0.0372 C 0 0 0 0 0 0 3.5981 1.9610 -0.0133 N 0 0 0 0 0 0 2.4211 1.3035 -0.0348 C 0 0 0 0 0 0 1.1764 1.9879 -0.0020 C 0 0 0 0 0 0 -0.0089 1.2176 -0.0259 C 0 0 0 0 0 0 0.0297 -0.1891 -0.0817 C 0 0 0 0 0 0 1.2921 -0.8155 -0.1117 C 0 0 0 0 0 0 -0.9770 2.2057 0.0206 N 0 0 0 0 0 0 -0.4219 3.4520 0.0653 N 0 0 0 0 0 0 0.8728 3.3369 0.0500 N 0 0 0 0 0 0 -2.4235 2.0781 0.0407 C 0 0 0 0 0 0 -2.9458 2.0400 1.4656 C 0 0 0 0 0 0 -3.3817 3.2259 2.0954 C 0 0 0 0 0 0 -3.8665 3.1864 3.4175 C 0 0 0 0 0 0 -3.9178 1.9632 4.1139 C 0 0 0 0 0 0 -3.4826 0.7787 3.4885 C 0 0 0 0 0 0 -2.9976 0.8174 2.1680 C 0 0 0 0 0 0 -2.5684 -0.3207 1.5731 F 0 0 0 0 0 0 5.0895 0.7306 0.8249 H 0 0 0 0 0 0 5.0873 0.7984 -0.9468 H 0 0 0 0 0 0 5.6888 2.1665 -0.0080 H 0 0 0 0 0 0 3.5473 2.9743 0.0318 H 0 0 0 0 0 0 -0.8839 -0.7729 -0.0875 H 0 0 0 0 0 0 1.4287 -1.8937 -0.1483 H 0 0 0 0 0 0 -2.8690 2.9127 -0.5033 H 0 0 0 0 0 0 -2.7111 1.1695 -0.4899 H 0 0 0 0 0 0 -3.3502 4.1709 1.5713 H 0 0 0 0 0 0 -4.2041 4.0945 3.8985 H 0 0 0 0 0 0 -4.2938 1.9331 5.1271 H 0 0 0 0 0 0 -3.5227 -0.1606 4.0210 H 0 0 0 0 0 0 2.4176 -0.0567 -0.0889 N 0 3 0 0 0 0 3.3162 -0.5469 -0.1100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 31 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03783537 > 53.585 > 9.58865e-05 > 1 > ZINC03783537-1043 $$$$ ZINC03786467 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.4452 -5.4721 -0.2293 C 0 0 0 0 0 0 1.1877 -4.2444 -0.0423 N 0 0 0 0 0 0 2.5233 -4.0787 0.2636 C 0 0 0 0 0 0 2.7448 -2.7318 0.3316 C 0 0 0 0 0 0 1.4820 -2.1499 0.0653 C 0 0 0 0 0 0 0.5490 -3.0608 -0.1712 N 0 0 0 0 0 0 1.2675 -0.6944 0.0293 C 0 0 0 0 0 0 2.4469 0.0975 0.0042 C 0 0 0 0 0 0 1.1797 2.1103 -0.0145 C 0 0 0 0 0 0 1.1717 3.5217 -0.0390 C 0 0 0 0 0 0 -0.0542 4.2182 -0.0147 C 0 0 0 0 0 0 -1.2663 3.5044 0.0382 C 0 0 0 0 0 0 -1.2600 2.0945 0.0595 C 0 0 0 0 0 0 -0.0384 1.3786 0.0244 C 0 0 0 0 0 0 0.0003 -0.0434 0.0426 C 0 0 0 0 0 0 -1.1454 -0.7526 0.0861 N 0 0 0 0 0 0 3.8532 -0.5197 -0.0388 C 0 0 0 0 0 0 3.9704 -1.9172 0.6181 C 0 0 0 0 0 0 0.0204 -5.4976 -1.2333 H 0 0 0 0 0 0 1.1007 -6.3337 -0.1004 H 0 0 0 0 0 0 -0.3624 -5.5296 0.5012 H 0 0 0 0 0 0 3.1879 -4.9202 0.4017 H 0 0 0 0 0 0 2.0848 4.0996 -0.0716 H 0 0 0 0 0 0 -0.0698 5.3013 -0.0295 H 0 0 0 0 0 0 -2.2067 4.0424 0.0681 H 0 0 0 0 0 0 -2.2022 1.5685 0.1196 H 0 0 0 0 0 0 -1.9340 -0.4422 -0.4608 H 0 0 0 0 0 0 -0.9940 -1.7608 0.0090 H 0 0 0 0 0 0 4.5923 0.1541 0.3968 H 0 0 0 0 0 0 4.1134 -0.6173 -1.0943 H 0 0 0 0 0 0 4.0732 -1.7902 1.6966 H 0 0 0 0 0 0 4.8825 -2.4154 0.2867 H 0 0 0 0 0 0 2.3534 1.4466 -0.0236 N 0 3 0 0 0 0 3.2147 1.9913 -0.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 33 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03786467 > 62.1964 > 0.000138 > 1 > ZINC03786467-1044 $$$$ ZINC03816332 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 11.2692 -0.5882 -0.1532 C 0 0 0 0 0 0 10.0870 -1.4359 -0.1325 N 0 0 0 0 0 0 8.8030 -1.0345 -0.1022 C 0 0 0 0 0 0 7.7836 -2.0058 -0.0858 C 0 0 0 0 0 0 6.4303 -1.6171 -0.0540 C 0 0 0 0 0 0 6.0692 -0.2507 -0.0380 C 0 0 0 0 0 0 7.0978 0.7200 -0.0546 C 0 0 0 0 0 0 8.4518 0.3321 -0.0864 C 0 0 0 0 0 0 4.6509 0.1285 -0.0049 C 0 0 0 0 0 0 3.6436 -0.7581 0.0118 N 0 0 0 0 0 0 2.4212 -0.0999 0.0423 C 0 0 0 0 0 0 1.1457 -0.7029 0.0665 C 0 0 0 0 0 0 -0.0291 0.0725 0.0967 C 0 0 0 0 0 0 0.0573 1.4789 0.1032 C 0 0 0 0 0 0 1.3148 2.1070 0.0795 C 0 0 0 0 0 0 2.4820 1.3225 0.0495 C 0 0 0 0 0 0 4.1639 1.8370 0.0159 S 0 0 0 0 0 0 -1.0680 2.2448 0.1322 O 0 0 0 0 0 0 11.2698 0.0533 -1.0356 H 0 0 0 0 0 0 11.3084 0.0428 0.7358 H 0 0 0 0 0 0 12.1734 -1.1973 -0.1765 H 0 0 0 0 0 0 10.2550 -2.4324 -0.1421 H 0 0 0 0 0 0 8.0262 -3.0580 -0.0973 H 0 0 0 0 0 0 5.6647 -2.3792 -0.0418 H 0 0 0 0 0 0 6.8698 1.7744 -0.0434 H 0 0 0 0 0 0 9.2123 1.0979 -0.0984 H 0 0 0 0 0 0 1.0854 -1.7795 0.0615 H 0 0 0 0 0 0 -0.9893 -0.4225 0.1147 H 0 0 0 0 0 0 1.3845 3.1842 0.0844 H 0 0 0 0 0 0 -1.8779 1.7571 0.1470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 M END > ZINC03816332 > -10.972 > 9.23602e-05 > 1 > ZINC03816332-1045 $$$$ ZINC03817339 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.1496 3.5826 -3.1043 C 0 0 0 0 0 0 2.7362 3.4776 -1.7651 C 0 0 0 0 0 0 2.0083 2.3465 -1.3432 C 0 0 0 0 0 0 1.7057 1.3188 -2.2672 C 0 0 0 0 0 0 2.1054 1.4486 -3.5928 C 0 0 0 0 0 0 2.8187 2.5594 -4.0119 C 0 0 0 0 0 0 1.6645 0.3432 -4.2700 N 0 0 0 0 0 0 1.8037 0.1689 -5.2544 H 0 0 0 0 0 0 1.0013 -0.5433 -3.4907 N 0 0 0 0 0 0 1.0614 0.0562 -2.3244 C 0 0 0 0 0 0 0.4935 -0.6554 -1.1544 C 0 0 0 0 0 0 0.4743 -2.0708 -1.1778 C 0 0 0 0 0 0 -0.0250 -2.8122 -0.0976 C 0 0 0 0 0 0 -0.5080 -2.1469 1.0371 C 0 0 0 0 0 0 -0.4993 -0.7361 1.1052 C 0 0 0 0 0 0 -0.0026 0.0184 -0.0006 C 0 0 0 0 0 0 0.0058 1.5461 0.0452 C 0 0 0 0 0 0 1.4270 2.1306 0.0421 C 0 0 0 0 0 0 -1.0238 -0.0523 2.3691 C 0 0 0 0 0 0 -1.3907 -0.9308 3.4163 O 0 0 0 0 0 0 3.7065 4.4483 -3.4346 H 0 0 0 0 0 0 2.9679 4.2698 -1.0670 H 0 0 0 0 0 0 3.1268 2.6444 -5.0428 H 0 0 0 0 0 0 0.8533 -2.6063 -2.0361 H 0 0 0 0 0 0 -0.0321 -3.8915 -0.1376 H 0 0 0 0 0 0 -0.8836 -2.7377 1.8597 H 0 0 0 0 0 0 -0.5761 1.9404 -0.7894 H 0 0 0 0 0 0 -0.5071 1.9237 0.9249 H 0 0 0 0 0 0 1.3952 3.1094 0.5216 H 0 0 0 0 0 0 2.1025 1.5209 0.6441 H 0 0 0 0 0 0 -0.2565 0.6195 2.7560 H 0 0 0 0 0 0 -1.8966 0.5489 2.1109 H 0 0 0 0 0 0 -1.7048 -0.4196 4.1461 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03817339 > 43.4931 > 9.98004e-05 > 1 > ZINC03817339-1046 $$$$ ZINC03817340 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.3946 2.5355 -0.0100 C 0 0 0 0 0 0 2.9707 3.8791 0.0035 C 0 0 0 0 0 0 1.5988 4.2288 0.0154 C 0 0 0 0 0 0 0.6789 3.1642 0.0130 C 0 0 0 0 0 0 1.0740 1.8316 -0.0001 C 0 0 0 0 0 0 2.4411 1.5029 -0.0118 C 0 0 0 0 0 0 -0.0191 1.0705 0.0011 N 0 0 0 0 0 0 0.0118 0.0606 -0.0071 H 0 0 0 0 0 0 -1.1728 1.7963 0.0145 N 0 0 0 0 0 0 -0.7263 3.0674 0.0216 C 0 0 0 0 0 0 -1.6827 4.1814 0.0367 C 0 0 0 0 0 0 -3.0561 3.7966 0.0428 C 0 0 0 0 0 0 -4.0997 4.7253 0.0570 C 0 0 0 0 0 0 -3.8023 6.0869 0.0659 C 0 0 0 0 0 0 -2.4644 6.5343 0.0605 C 0 0 0 0 0 0 -1.3786 5.5895 0.0458 C 0 0 0 0 0 0 -0.0717 6.1463 0.0416 C 0 0 0 0 0 0 1.2065 5.5705 0.0286 C 0 0 0 0 0 0 -2.2323 8.0535 0.0710 C 0 0 0 0 0 0 -3.4028 8.8515 0.0851 O 0 0 0 0 0 0 4.4489 2.3003 -0.0188 H 0 0 0 0 0 0 3.7206 4.6573 0.0047 H 0 0 0 0 0 0 2.7582 0.4706 -0.0221 H 0 0 0 0 0 0 -3.3495 2.7576 0.0365 H 0 0 0 0 0 0 -5.1270 4.3913 0.0612 H 0 0 0 0 0 0 -4.6261 6.7851 0.0768 H 0 0 0 0 0 0 0.0281 7.2169 0.0494 H 0 0 0 0 0 0 2.0161 6.2864 0.0289 H 0 0 0 0 0 0 -1.6476 8.3199 0.9526 H 0 0 0 0 0 0 -1.6593 8.3339 -0.8140 H 0 0 0 0 0 0 -3.1504 9.7621 0.0906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03817340 > 70.1851 > 0.000139314 > 1 > ZINC03817340-1047 $$$$ ZINC03817346 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 7.6751 -0.8310 0.2580 C 0 0 0 0 0 0 6.9464 0.4957 0.1287 C 0 0 0 0 0 0 7.6905 1.6911 0.1832 C 0 0 0 0 0 0 7.0386 2.9248 0.0233 C 0 0 0 0 0 0 5.6697 2.9638 -0.1553 C 0 0 0 0 0 0 4.9321 1.7889 -0.1748 C 0 0 0 0 0 0 5.5418 0.5287 -0.0676 C 0 0 0 0 0 0 4.8264 -0.6692 -0.2558 N 0 0 0 0 0 0 3.5674 -0.8820 -0.6620 C 0 0 0 0 0 0 3.3516 -1.9254 -1.2757 O 0 0 0 0 0 0 2.3963 0.0249 -0.3252 C 0 0 0 0 0 0 1.1537 -0.6435 -0.1671 C 0 0 0 0 0 0 -0.0415 0.0419 0.0995 C 0 0 0 0 0 0 -0.0220 1.4358 0.2106 C 0 0 0 0 0 0 1.1911 2.1247 0.0554 C 0 0 0 0 0 0 2.4175 1.4562 -0.2171 C 0 0 0 0 0 0 3.6327 2.2975 -0.3136 C 0 0 0 0 0 0 3.5035 3.5993 -0.4400 N 0 0 0 0 0 0 4.7933 4.0001 -0.3338 N 0 0 0 0 0 0 5.0419 4.9779 -0.3784 H 0 0 0 0 0 0 7.6255 -1.3860 -0.6793 H 0 0 0 0 0 0 8.7270 -0.6866 0.5062 H 0 0 0 0 0 0 7.2294 -1.4375 1.0472 H 0 0 0 0 0 0 8.7619 1.6660 0.3264 H 0 0 0 0 0 0 7.6104 3.8405 0.0464 H 0 0 0 0 0 0 5.4007 -1.4850 -0.3873 H 0 0 0 0 0 0 1.1069 -1.7202 -0.2575 H 0 0 0 0 0 0 -0.9682 -0.5022 0.2129 H 0 0 0 0 0 0 -0.9329 1.9792 0.4158 H 0 0 0 0 0 0 1.1603 3.1993 0.1605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03817346 > 41.9383 > 6.38816e-05 > 1 > ZINC03817346-1048 $$$$ ZINC03817809 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1941 0.0821 0.3695 C 0 0 0 0 0 0 -0.1941 1.5756 0.1311 C 0 0 0 0 0 0 -1.3849 2.2601 -0.1628 C 0 0 0 0 0 0 -1.3198 3.6463 -0.3791 C 0 0 0 0 0 0 -0.0728 4.2846 -0.2918 C 0 0 0 0 0 0 1.0773 3.5209 0.0073 C 0 0 0 0 0 0 0.9995 2.1876 0.2152 N 0 0 0 0 0 0 2.4142 4.1585 0.1067 C 0 0 0 0 0 0 3.6814 3.6397 0.5430 C 0 0 0 0 0 0 4.5815 4.6541 0.3918 C 0 0 0 0 0 0 3.8640 5.7243 -0.0823 N 0 0 0 0 0 0 4.2427 6.6395 -0.2893 H 0 0 0 0 0 0 2.5559 5.4402 -0.2494 N 0 0 0 0 0 0 4.0099 2.3015 1.0620 C 0 0 0 0 0 0 3.3477 1.7760 2.1930 C 0 0 0 0 0 0 3.6780 0.5040 2.6987 C 0 0 0 0 0 0 4.6873 -0.2565 2.0786 C 0 0 0 0 0 0 5.3610 0.2584 0.9568 C 0 0 0 0 0 0 5.0249 1.5305 0.4549 C 0 0 0 0 0 0 5.0189 -1.4889 2.5574 O 0 0 0 0 0 0 -0.9842 -0.1921 1.0680 H 0 0 0 0 0 0 -0.3592 -0.4464 -0.5690 H 0 0 0 0 0 0 0.7584 -0.2494 0.7852 H 0 0 0 0 0 0 -2.3278 1.7372 -0.2248 H 0 0 0 0 0 0 -2.2113 4.2110 -0.6090 H 0 0 0 0 0 0 0.0095 5.3490 -0.4546 H 0 0 0 0 0 0 5.6418 4.7017 0.5933 H 0 0 0 0 0 0 2.5669 2.3509 2.6690 H 0 0 0 0 0 0 3.1476 0.1260 3.5595 H 0 0 0 0 0 0 6.1348 -0.3238 0.4786 H 0 0 0 0 0 0 5.5459 1.9113 -0.4109 H 0 0 0 0 0 0 4.5077 -1.7508 3.3067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03817809 > -6.90576 > 8.62094e-05 > 1 > ZINC03817809-1049 $$$$ ZINC03819787 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.8843 7.7732 2.2801 C 0 0 0 0 0 0 1.7249 8.1245 1.3998 C 0 0 0 0 0 0 0.8151 7.2796 0.7231 C 0 0 0 0 0 0 -0.0969 8.0915 0.0216 C 0 0 0 0 0 0 -1.1213 7.5140 -0.7408 C 0 0 0 0 0 0 -2.0539 8.3030 -1.4453 C 0 0 0 0 0 0 -3.0743 7.6790 -2.1883 C 0 0 0 0 0 0 -3.1624 6.2738 -2.2214 C 0 0 0 0 0 0 -2.2285 5.4873 -1.5173 C 0 0 0 0 0 0 -1.1916 6.1014 -0.7752 C 0 0 0 0 0 0 -0.2152 5.3646 -0.0441 C 0 0 0 0 0 0 0.7622 5.9434 0.7007 N 0 0 0 0 0 0 -0.1631 3.8907 -0.0194 C 0 0 0 0 0 0 -0.2786 3.1892 1.2012 C 0 0 0 0 0 0 -0.2271 1.7817 1.2325 C 0 0 0 0 0 0 -0.0546 1.0574 0.0381 C 0 0 0 0 0 0 0.0720 1.7457 -1.1839 C 0 0 0 0 0 0 0.0228 3.1514 -1.2083 C 0 0 0 0 0 0 0.2413 1.0602 -2.3498 O 0 0 0 0 0 0 0.3454 9.3712 0.3390 N 0 0 0 0 0 0 -0.0650 10.2361 0.0161 H 0 0 0 0 0 0 1.4372 9.3964 1.1657 N 0 0 0 0 0 0 3.8130 8.1805 1.8822 H 0 0 0 0 0 0 2.7436 8.1679 3.2856 H 0 0 0 0 0 0 2.9994 6.6921 2.3577 H 0 0 0 0 0 0 -1.9934 9.3805 -1.4174 H 0 0 0 0 0 0 -3.7927 8.2777 -2.7297 H 0 0 0 0 0 0 -3.9498 5.7960 -2.7875 H 0 0 0 0 0 0 -2.3238 4.4119 -1.5515 H 0 0 0 0 0 0 -0.4008 3.7463 2.1195 H 0 0 0 0 0 0 -0.3161 1.2600 2.1742 H 0 0 0 0 0 0 -0.0167 -0.0214 0.0734 H 0 0 0 0 0 0 0.1300 3.6730 -2.1485 H 0 0 0 0 0 0 0.3121 0.1254 -2.2348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03819787 > 10.7016 > 0.000104396 > 1 > ZINC03819787-1050 $$$$ ZINC03819959 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5448 8.5904 1.1843 C 0 0 0 0 0 0 3.7496 7.8345 -0.0004 O 0 0 0 0 0 0 3.7061 6.4611 0.0885 C 0 0 0 0 0 0 3.8819 5.7405 -1.1102 C 0 0 0 0 0 0 3.8511 4.3330 -1.1186 C 0 0 0 0 0 0 3.6492 3.6323 0.0855 C 0 0 0 0 0 0 3.4649 4.3369 1.2908 C 0 0 0 0 0 0 3.4952 5.7451 1.2940 C 0 0 0 0 0 0 3.5751 2.1670 0.0765 C 0 0 0 0 0 0 4.7353 1.4842 0.1467 C 0 0 0 0 0 0 4.8027 0.0907 0.1506 N 0 0 0 0 0 0 5.7064 -0.3516 0.2103 H 0 0 0 0 0 0 3.7295 -0.7082 0.0875 C 0 0 0 0 0 0 3.8390 -1.9315 0.1032 O 0 0 0 0 0 0 2.3874 -0.0279 -0.0068 C 0 0 0 0 0 0 2.3020 1.3939 -0.0173 C 0 0 0 0 0 0 1.0145 1.9930 -0.1219 C 0 0 0 0 0 0 -0.1415 1.1943 -0.2019 C 0 0 0 0 0 0 -0.0453 -0.2063 -0.1841 C 0 0 0 0 0 0 1.2172 -0.8148 -0.0883 C 0 0 0 0 0 0 0.8308 3.3445 -0.1537 O 0 0 0 0 0 0 3.5970 9.6528 0.9464 H 0 0 0 0 0 0 2.5615 8.3975 1.6155 H 0 0 0 0 0 0 4.3143 8.3814 1.9286 H 0 0 0 0 0 0 4.0381 6.2782 -2.0343 H 0 0 0 0 0 0 3.9778 3.7968 -2.0486 H 0 0 0 0 0 0 3.2945 3.8000 2.2135 H 0 0 0 0 0 0 3.3511 6.2532 2.2353 H 0 0 0 0 0 0 5.7013 1.9649 0.2123 H 0 0 0 0 0 0 -1.1117 1.6632 -0.2799 H 0 0 0 0 0 0 -0.9377 -0.8118 -0.2469 H 0 0 0 0 0 0 1.2883 -1.8939 -0.0788 H 0 0 0 0 0 0 1.6481 3.8238 -0.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03819959 > 7.90613 > 6.55256e-05 > 1 > ZINC03819959-1051 $$$$ ZINC03824150 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1318 1.1866 -0.0451 C 0 0 0 0 0 0 -0.6960 1.6065 1.1779 C 0 0 2 0 0 0 -1.7015 1.2042 1.0388 H 0 0 0 0 0 0 -0.8320 3.1348 1.2781 C 0 0 0 0 0 0 -1.7193 3.5252 2.4676 C 0 0 0 0 0 0 -1.3333 2.8144 3.7276 C 0 0 0 0 0 0 -1.6811 3.2525 4.9354 N 0 0 0 0 0 0 -1.1189 2.3002 5.7586 C 0 0 0 0 0 0 -0.4274 1.2910 5.0259 C 0 0 0 0 0 0 -0.6177 1.6627 3.6889 N 0 0 0 0 0 0 -0.1301 1.0019 2.4820 C 0 0 0 0 0 0 0.2321 0.2452 5.7181 C 0 0 0 0 0 0 0.9580 -0.7695 5.0530 C 0 0 0 0 0 0 1.5919 -1.7886 5.7903 C 0 0 0 0 0 0 1.5100 -1.8038 7.1952 C 0 0 0 0 0 0 0.7968 -0.7962 7.8705 C 0 0 0 0 0 0 0.1627 0.2257 7.1365 C 0 0 0 0 0 0 -1.1458 2.2209 7.1696 C 0 0 0 0 0 0 -1.7872 3.1484 7.8917 N 0 0 0 0 0 0 0.1865 0.1008 -0.1324 H 0 0 0 0 0 0 1.1526 1.5670 0.0099 H 0 0 0 0 0 0 -0.3099 1.5638 -0.9685 H 0 0 0 0 0 0 0.1572 3.5783 1.4031 H 0 0 0 0 0 0 -1.2429 3.5513 0.3572 H 0 0 0 0 0 0 -2.7604 3.2850 2.2481 H 0 0 0 0 0 0 -1.6745 4.6027 2.6316 H 0 0 0 0 0 0 -0.3919 -0.0556 2.5256 H 0 0 0 0 0 0 0.9585 1.0748 2.4866 H 0 0 0 0 0 0 1.0559 -0.7928 3.9805 H 0 0 0 0 0 0 2.1462 -2.5630 5.2765 H 0 0 0 0 0 0 1.9992 -2.5893 7.7547 H 0 0 0 0 0 0 0.7493 -0.8228 8.9497 H 0 0 0 0 0 0 -2.2426 3.9027 7.3893 H 0 0 0 0 0 0 -1.8430 3.1698 8.8972 H 0 0 0 0 0 0 -0.5153 1.1982 7.7905 N 0 3 0 0 0 0 -0.5310 1.1337 8.8077 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 11 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 1 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 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 35 2 0 0 0 18 19 1 0 0 0 18 35 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 > ZINC03824150 > 2_R_11_4_1_3 > 27.6713 > 0.000136925 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03824150-1052 $$$$ ZINC03824151 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.3411 -0.4597 6.6607 C 0 0 0 0 0 0 3.0215 0.3786 7.5622 C 0 0 0 0 0 0 3.4812 1.6385 7.1392 C 0 0 0 0 0 0 3.2651 2.0545 5.8105 C 0 0 0 0 0 0 2.5964 1.2095 4.8834 C 0 0 0 0 0 0 2.1262 -0.0481 5.3309 C 0 0 0 0 0 0 2.4172 1.6741 3.5525 C 0 0 0 0 0 0 2.8660 2.9800 3.2017 C 0 0 0 0 0 0 3.5176 3.7698 4.1754 C 0 0 0 0 0 0 3.9556 4.9988 3.8744 N 0 0 0 0 0 0 2.5724 3.2996 1.8982 N 0 0 0 0 0 0 1.9712 2.1955 1.4596 C 0 0 0 0 0 0 1.8735 1.1706 2.3566 N 0 0 0 0 0 0 1.2960 -0.1648 2.1743 C 0 0 0 0 0 0 1.0970 -0.6434 0.7264 C 0 0 0 0 0 0 -0.0418 0.0497 -0.0401 C 0 0 0 0 0 0 0.0003 1.5837 -0.0053 C 0 0 0 0 0 0 1.4249 2.1463 0.0625 C 0 0 0 0 0 0 1.9781 -1.4232 6.9937 H 0 0 0 0 0 0 3.1828 0.0563 8.5817 H 0 0 0 0 0 0 3.9929 2.2731 7.8485 H 0 0 0 0 0 0 1.5804 -0.7215 4.6933 H 0 0 0 0 0 0 4.4079 5.6309 4.5152 H 0 0 0 0 0 0 3.7929 5.3369 2.9321 H 0 0 0 0 0 0 0.3542 -0.2161 2.7224 H 0 0 0 0 0 0 1.9819 -0.8772 2.6314 H 0 0 0 0 0 0 0.8802 -1.7128 0.7435 H 0 0 0 0 0 0 2.0361 -0.5614 0.1776 H 0 0 0 0 0 0 -1.0078 -0.2893 0.3377 H 0 0 0 0 0 0 -0.0018 -0.2843 -1.0784 H 0 0 0 0 0 0 -0.4912 1.9533 -0.9066 H 0 0 0 0 0 0 -0.5894 1.9689 0.8282 H 0 0 0 0 0 0 2.1096 1.6032 -0.5894 H 0 0 0 0 0 0 1.4053 3.1667 -0.3239 H 0 0 0 0 0 0 3.6949 3.2765 5.4205 N 0 3 0 0 0 0 4.1659 3.8388 6.1283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03824151 > 36.4689 > 0.000135934 > 1 > ZINC03824151-1053 $$$$ ZINC03833221 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6538 0.5255 -1.4542 C 0 0 0 0 0 0 -0.2006 -0.3939 -0.2972 C 0 0 0 0 0 0 0.5374 0.4296 0.7824 C 0 0 0 0 0 0 -0.4163 1.2435 1.6459 C 0 0 0 0 0 0 0.2365 2.2666 2.2172 O 0 0 0 0 0 0 -1.7337 1.0025 1.8419 C 0 0 0 0 0 0 -2.3340 -0.1565 1.1306 C 0 0 0 0 0 0 -3.5379 -0.4080 1.1522 O 0 0 0 0 0 0 -1.4105 -1.1045 0.3545 C 0 0 0 0 0 0 -2.5629 1.9357 2.6313 C 0 0 0 0 0 0 -2.6132 3.2954 2.4615 C 0 0 0 0 0 0 -3.4854 3.8020 3.4131 N 0 0 0 0 0 0 -3.7181 4.7810 3.4940 H 0 0 0 0 0 0 -4.0125 2.7890 4.1967 C 0 0 0 0 0 0 -3.4400 1.5747 3.7111 C 0 0 0 0 0 0 -3.8235 0.3750 4.3559 C 0 0 0 0 0 0 -4.7328 0.3840 5.4341 C 0 0 0 0 0 0 -5.2800 1.5976 5.8929 C 0 0 0 0 0 0 -4.9190 2.8074 5.2712 C 0 0 0 0 0 0 0.7560 -1.4551 -0.8722 C 0 0 0 0 0 0 0.1996 0.9967 -1.9434 H 0 0 0 0 0 0 -1.1961 -0.0352 -2.2167 H 0 0 0 0 0 0 -1.3096 1.3282 -1.1158 H 0 0 0 0 0 0 1.0857 -0.2350 1.4521 H 0 0 0 0 0 0 1.2825 1.0817 0.3225 H 0 0 0 0 0 0 -0.3806 2.6961 2.7938 H 0 0 0 0 0 0 -1.9988 -1.6239 -0.4022 H 0 0 0 0 0 0 -1.0649 -1.8642 1.0555 H 0 0 0 0 0 0 -2.1157 3.9329 1.7416 H 0 0 0 0 0 0 -3.4220 -0.5626 4.0028 H 0 0 0 0 0 0 -5.0162 -0.5468 5.9057 H 0 0 0 0 0 0 -5.9791 1.5975 6.7178 H 0 0 0 0 0 0 -5.3391 3.7387 5.6185 H 0 0 0 0 0 0 1.1070 -2.1402 -0.0993 H 0 0 0 0 0 0 0.2688 -2.0554 -1.6417 H 0 0 0 0 0 0 1.6362 -0.9955 -1.3237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03833221 > 23.8108 > 0.000135171 > 1 > ZINC03833221-1054 $$$$ ZINC03833221 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0858 0.4348 -1.3455 C 0 0 0 0 0 0 -0.3562 -0.4567 -0.1096 C 0 0 0 0 0 0 0.2014 0.1829 1.1821 C 0 0 0 0 0 0 -0.5800 1.4001 1.6915 C 0 0 0 0 0 0 -0.0559 2.1372 2.5266 O 0 0 0 0 0 0 -1.9708 1.7129 1.0956 C 0 0 0 0 0 0 -2.6936 0.4600 0.5526 C 0 0 0 0 0 0 -3.9190 0.4192 0.4431 O 0 0 0 0 0 0 -1.8659 -0.7361 0.0669 C 0 0 0 0 0 0 -2.8306 2.3327 2.1793 C 0 0 0 0 0 0 -3.3703 3.5951 2.1386 C 0 0 0 0 0 0 -4.0941 3.8183 3.2973 N 0 0 0 0 0 0 -4.5830 4.6781 3.4946 H 0 0 0 0 0 0 -4.0483 2.7155 4.1226 C 0 0 0 0 0 0 -3.2501 1.7534 3.4358 C 0 0 0 0 0 0 -3.0463 0.5103 4.0839 C 0 0 0 0 0 0 -3.6085 0.2413 5.3491 C 0 0 0 0 0 0 -4.3918 1.2131 6.0001 C 0 0 0 0 0 0 -4.6135 2.4581 5.3838 C 0 0 0 0 0 0 0.3636 -1.8002 -0.3366 C 0 0 0 0 0 0 0.9833 0.6041 -1.4824 H 0 0 0 0 0 0 -0.4547 -0.0354 -2.2583 H 0 0 0 0 0 0 -0.5555 1.4153 -1.2831 H 0 0 0 0 0 0 0.2010 -0.5501 1.9893 H 0 0 0 0 0 0 1.2415 0.4777 1.0397 H 0 0 0 0 0 0 -1.8402 2.4148 0.2739 H 0 0 0 0 0 0 -2.2962 -1.0941 -0.8689 H 0 0 0 0 0 0 -2.0129 -1.5349 0.7942 H 0 0 0 0 0 0 -3.2954 4.3548 1.3725 H 0 0 0 0 0 0 -2.4497 -0.2471 3.6023 H 0 0 0 0 0 0 -3.4380 -0.7155 5.8227 H 0 0 0 0 0 0 -4.8208 1.0026 6.9699 H 0 0 0 0 0 0 -5.2129 3.2071 5.8775 H 0 0 0 0 0 0 0.2155 -2.4834 0.5010 H 0 0 0 0 0 0 -0.0017 -2.3035 -1.2331 H 0 0 0 0 0 0 1.4394 -1.6629 -0.4557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03833221 > 28.5071 > 0.000110119 > 1 > ZINC03833221-1055 $$$$ ZINC03835065 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.3423 -0.0608 0.5390 C 0 0 0 0 0 0 -0.9637 1.0119 1.4281 C 0 0 0 0 0 0 -1.9575 1.8590 1.0643 C 0 0 0 0 0 0 -2.6632 1.8264 -0.1567 N 0 0 0 0 0 0 -3.1021 0.6249 -0.7061 C 0 0 0 0 0 0 -3.8074 0.9654 -1.8389 C 0 0 0 0 0 0 -3.8522 2.3538 -1.9657 N 0 0 0 0 0 0 -3.1721 2.8011 -0.9183 C 0 0 0 0 0 0 -0.3561 1.1420 2.7689 C 0 0 0 0 0 0 -0.0707 2.4161 3.3144 C 0 0 0 0 0 0 0.4988 2.5429 4.5965 C 0 0 0 0 0 0 0.7930 1.3903 5.3487 C 0 0 0 0 0 0 0.5024 0.1134 4.8217 C 0 0 0 0 0 0 -0.0682 -0.0080 3.5392 C 0 0 0 0 0 0 0.7831 -1.1094 5.6775 C 0 0 0 0 0 0 1.9715 -0.8780 6.6304 C 0 0 0 0 0 0 1.9027 0.4884 7.3219 C 0 0 0 0 0 0 2.3506 0.6373 8.4538 O 0 0 0 0 0 0 1.3682 1.5088 6.6371 N 0 0 0 0 0 0 -0.6081 -1.0602 0.8820 H 0 0 0 0 0 0 0.7441 0.0298 0.5668 H 0 0 0 0 0 0 -0.6240 0.0299 -0.5081 H 0 0 0 0 0 0 -2.3036 2.6626 1.6985 H 0 0 0 0 0 0 -2.9020 -0.3430 -0.2711 H 0 0 0 0 0 0 -4.3066 0.3252 -2.5524 H 0 0 0 0 0 0 -3.0399 3.8526 -0.7070 H 0 0 0 0 0 0 -0.2735 3.3111 2.7449 H 0 0 0 0 0 0 0.7147 3.5261 4.9886 H 0 0 0 0 0 0 -0.2974 -0.9904 3.1543 H 0 0 0 0 0 0 -0.1146 -1.3391 6.2527 H 0 0 0 0 0 0 0.9819 -1.9710 5.0397 H 0 0 0 0 0 0 2.0291 -1.6718 7.3754 H 0 0 0 0 0 0 2.9045 -0.9051 6.0672 H 0 0 0 0 0 0 1.3944 2.4154 7.0762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 M END > ZINC03835065 > 11.344 > 0.000101385 > 1 > ZINC03835065-1056 $$$$ ZINC03835065 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.3387 -0.1533 0.5582 C 0 0 0 0 0 0 -0.9927 0.9131 1.4300 C 0 0 0 0 0 0 -2.0246 1.7130 1.0692 C 0 0 0 0 0 0 -2.7453 1.6153 -0.1334 N 0 0 0 0 0 0 -3.0433 0.5351 -0.9291 C 0 0 0 0 0 0 -3.8066 1.0205 -1.9618 C 0 0 0 0 0 0 -3.3231 2.7266 -0.6117 C 0 0 0 0 0 0 -0.3803 1.0854 2.7629 C 0 0 0 0 0 0 -0.1021 2.3759 3.2730 C 0 0 0 0 0 0 0.4725 2.5394 4.5488 C 0 0 0 0 0 0 0.7793 1.4090 5.3291 C 0 0 0 0 0 0 0.4972 0.1167 4.8362 C 0 0 0 0 0 0 -0.0782 -0.0425 3.5601 C 0 0 0 0 0 0 0.7948 -1.0817 5.7219 C 0 0 0 0 0 0 1.9850 -0.8150 6.6632 C 0 0 0 0 0 0 1.9057 0.5677 7.3197 C 0 0 0 0 0 0 2.3532 0.7507 8.4457 O 0 0 0 0 0 0 1.3598 1.5652 6.6108 N 0 0 0 0 0 0 -0.5966 -1.1561 0.8998 H 0 0 0 0 0 0 0.7460 -0.0518 0.6235 H 0 0 0 0 0 0 -0.5739 -0.0678 -0.4993 H 0 0 0 0 0 0 -2.3854 2.5031 1.7149 H 0 0 0 0 0 0 -2.7209 -0.4758 -0.7090 H 0 0 0 0 0 0 -4.2517 0.5130 -2.8103 H 0 0 0 0 0 0 -3.2757 3.7182 -0.1886 H 0 0 0 0 0 0 -0.3084 3.2575 2.6852 H 0 0 0 0 0 0 0.6863 3.5327 4.9172 H 0 0 0 0 0 0 -0.2958 -1.0387 3.2042 H 0 0 0 0 0 0 -0.0966 -1.3064 6.3089 H 0 0 0 0 0 0 1.0002 -1.9582 5.1070 H 0 0 0 0 0 0 2.0530 -1.5885 7.4289 H 0 0 0 0 0 0 2.9170 -0.8485 6.0985 H 0 0 0 0 0 0 1.3843 2.4814 7.0307 H 0 0 0 0 0 0 -3.9571 2.3674 -1.7376 N 0 3 0 0 0 0 -4.4814 2.9996 -2.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 6 34 1 0 0 0 7 25 1 0 0 0 7 34 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03835065 > 43.7056 > 0.000135535 > 1 > ZINC03835065-1057 $$$$ ZINC03838331 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.3223 -6.8887 -0.8466 C 0 0 0 0 0 0 -2.9881 -6.2729 -0.4748 C 0 0 0 0 0 0 -2.1507 -5.7417 -1.4763 C 0 0 0 0 0 0 -0.9105 -5.1701 -1.1318 C 0 0 0 0 0 0 -0.5005 -5.1334 0.2198 C 0 0 0 0 0 0 -1.3430 -5.6596 1.2210 C 0 0 0 0 0 0 -2.5825 -6.2302 0.8742 C 0 0 0 0 0 0 1.0519 -4.4155 0.6798 S 0 3 1 0 0 0 2.2713 -4.9535 -0.5555 C 0 0 0 0 0 0 0.7423 -2.6806 0.4034 C 0 0 0 0 0 0 -0.1066 -2.1287 1.4788 C 0 0 0 0 0 0 -0.5196 -2.7680 2.4416 O 0 0 0 0 0 0 -0.4122 -0.8186 1.3518 N 0 0 0 0 0 0 -0.9904 -0.3896 2.0602 H 0 0 0 0 0 0 0.0316 -0.0518 0.3278 C 0 0 0 0 0 0 -0.1799 1.2665 0.0598 C 0 0 0 0 0 0 0.5612 1.4486 -1.1580 C 0 0 0 0 0 0 1.1697 0.3369 -1.5929 N 0 0 0 0 0 0 0.8244 -0.5572 -0.6587 N 0 0 0 0 0 0 1.1889 -1.9071 -0.6173 C 0 0 0 0 0 0 1.9547 -2.2483 -1.6597 O 0 0 0 0 0 0 -4.2084 -7.9575 -1.0307 H 0 0 0 0 0 0 -5.0514 -6.7566 -0.0462 H 0 0 0 0 0 0 -4.7308 -6.4289 -1.7473 H 0 0 0 0 0 0 -2.4626 -5.7688 -2.5120 H 0 0 0 0 0 0 -0.2985 -4.7542 -1.9182 H 0 0 0 0 0 0 -1.0504 -5.6214 2.2615 H 0 0 0 0 0 0 -3.2239 -6.6319 1.6475 H 0 0 0 0 0 0 3.2107 -4.4183 -0.4171 H 0 0 0 0 0 0 2.4676 -6.0187 -0.4351 H 0 0 0 0 0 0 1.9260 -4.7936 -1.5752 H 0 0 0 0 0 0 -0.7556 1.9925 0.6162 H 0 0 0 0 0 0 0.6739 2.3545 -1.7377 H 0 0 0 0 0 0 2.0522 -1.4389 -2.1609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M CHG 1 8 1 M END > ZINC03838331 > 8_R_10_5_9 > -6.18559 > 0.000151608 > 1 > 8_R_10_5_9 > 8_R_10_5_9 > ZINC03838331-1058 $$$$ ZINC03845261 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.9827 2.8671 -0.4991 C 0 0 0 0 0 0 2.7761 3.9489 0.3159 S 0 0 0 0 0 0 1.2059 3.1130 0.2902 C 0 0 0 0 0 0 1.1682 1.7120 0.3552 C 0 0 0 0 0 0 -0.0638 1.0444 0.3378 C 0 0 0 0 0 0 -1.2800 1.7626 0.2672 C 0 0 0 0 0 0 -1.2686 3.1902 0.2205 C 0 0 0 0 0 0 0.0008 3.8560 0.2205 C 0 0 0 0 0 0 0.1300 5.1933 0.1448 N 0 0 0 0 0 0 -2.5791 3.9437 0.1812 C 0 0 0 0 0 0 -2.6512 5.1716 0.2778 O 0 0 0 0 0 0 -3.8257 3.1363 0.0248 C 0 0 0 0 0 0 -5.0609 3.8075 -0.1502 C 0 0 0 0 0 0 -6.2607 3.0859 -0.2922 C 0 0 0 0 0 0 -6.2412 1.6814 -0.2584 C 0 0 0 0 0 0 -5.0215 1.0023 -0.0831 C 0 0 0 0 0 0 -3.8086 1.7187 0.0583 C 0 0 0 0 0 0 -2.5416 0.9638 0.2436 C 0 0 0 0 0 0 -2.5344 -0.2629 0.3544 O 0 0 0 0 0 0 4.1881 1.9851 0.1071 H 0 0 0 0 0 0 3.6122 2.5488 -1.4737 H 0 0 0 0 0 0 4.9210 3.4020 -0.6462 H 0 0 0 0 0 0 2.0786 1.1379 0.4239 H 0 0 0 0 0 0 -0.0651 -0.0366 0.3824 H 0 0 0 0 0 0 1.0480 5.5955 0.2950 H 0 0 0 0 0 0 -0.6697 5.8025 0.2815 H 0 0 0 0 0 0 -5.0964 4.8884 -0.1763 H 0 0 0 0 0 0 -7.1958 3.6115 -0.4254 H 0 0 0 0 0 0 -7.1611 1.1241 -0.3658 H 0 0 0 0 0 0 -5.0228 -0.0793 -0.0579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC03845261 > 44.4123 > 0.00011802 > 1 > ZINC03845261-1059 $$$$ ZINC03847547 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -0.3297 5.9597 0.1646 C 0 0 0 0 0 0 -1.6634 5.5084 0.0018 C 0 0 0 0 0 0 -1.9441 4.1337 -0.1689 C 0 0 0 0 0 0 -0.8561 3.2453 -0.1698 C 0 0 0 0 0 0 0.4531 3.6798 -0.0100 C 0 0 0 0 0 0 0.7479 5.0445 0.1600 C 0 0 0 0 0 0 1.4109 2.5092 -0.0510 C 0 0 2 0 0 0 2.0398 2.5797 -0.9389 H 0 0 0 0 0 0 0.3855 1.3757 -0.2616 C 0 0 0 0 0 0 0.6871 0.1898 -0.3654 O 0 0 0 0 0 0 -0.8601 1.8589 -0.3161 N 0 0 0 0 0 0 2.2786 2.3938 1.1888 C 0 0 0 0 0 0 3.3742 1.6170 1.2731 C 0 0 0 0 0 0 4.2547 1.4618 2.4443 C 0 0 0 0 0 0 4.0359 2.1671 3.6615 C 0 0 0 0 0 0 4.8984 1.9971 4.7689 C 0 0 0 0 0 0 5.9763 1.1109 4.6303 C 0 0 0 0 0 0 6.1969 0.4224 3.4572 C 0 0 0 0 0 0 5.3549 0.5742 2.3444 C 0 0 0 0 0 0 7.2970 -0.3613 3.5900 O 0 0 0 0 0 0 7.7657 -0.1461 4.8965 C 0 0 0 0 0 0 6.9297 0.7827 5.5382 O 0 0 0 0 0 0 -0.1338 7.0148 0.2931 H 0 0 0 0 0 0 -2.4740 6.2226 0.0078 H 0 0 0 0 0 0 -2.9589 3.7850 -0.2933 H 0 0 0 0 0 0 1.7667 5.3830 0.2829 H 0 0 0 0 0 0 -1.6895 1.3023 -0.4454 H 0 0 0 0 0 0 1.9511 2.9794 2.0328 H 0 0 0 0 0 0 3.6461 1.0401 0.3997 H 0 0 0 0 0 0 3.2060 2.8480 3.7669 H 0 0 0 0 0 0 4.7358 2.5298 5.6939 H 0 0 0 0 0 0 5.5508 0.0198 1.4387 H 0 0 0 0 0 0 8.7844 0.2418 4.8606 H 0 0 0 0 0 0 7.7572 -1.0874 5.4474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03847547 > 7_R_9_5_12_8 > 31.0044 > 0.000118284 > 1 > 7_R_9_5_12_8 > 7_R_9_5_12_8 > ZINC03847547-1060 $$$$ ZINC03848348 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.9443 -0.3391 3.1862 C 0 0 0 0 0 0 -2.8404 -0.9491 2.3485 C 0 0 0 0 0 0 -2.6662 -2.3984 2.2935 C 0 0 0 0 0 0 -1.7114 -2.9874 1.5447 C 0 0 0 0 0 0 -0.7836 -2.1694 0.7442 C 0 0 0 0 0 0 -0.9372 -0.6930 0.8003 C 0 0 0 0 0 0 -2.0128 -0.1568 1.6318 C 0 0 0 0 0 0 -0.0803 0.0396 0.0539 C 0 0 0 0 0 0 0.8964 -0.6348 -0.6823 N 0 0 0 0 0 0 1.0205 -1.9801 -0.7189 C 0 0 0 0 0 0 0.1204 -2.7401 0.0382 N 0 0 0 0 0 0 1.9072 -2.4814 -1.4031 O 0 0 0 0 0 0 -0.0293 1.5099 0.0269 C 0 0 0 0 0 0 -0.1362 2.1835 -1.2075 C 0 0 0 0 0 0 -0.0761 3.5904 -1.2500 C 0 0 0 0 0 0 0.0984 4.3247 -0.0604 C 0 0 0 0 0 0 0.2163 3.6528 1.1723 C 0 0 0 0 0 0 0.1559 2.2461 1.2166 C 0 0 0 0 0 0 -4.6937 0.1258 2.5447 H 0 0 0 0 0 0 -4.4410 -1.0931 3.7975 H 0 0 0 0 0 0 -3.5416 0.4237 3.8534 H 0 0 0 0 0 0 -3.3276 -3.0294 2.8692 H 0 0 0 0 0 0 -1.5823 -4.0587 1.5003 H 0 0 0 0 0 0 -2.1662 0.9114 1.6675 H 0 0 0 0 0 0 1.5523 -0.0759 -1.2082 H 0 0 0 0 0 0 -0.2716 1.6218 -2.1208 H 0 0 0 0 0 0 -0.1630 4.1060 -2.1955 H 0 0 0 0 0 0 0.1460 5.4038 -0.0941 H 0 0 0 0 0 0 0.3575 4.2163 2.0833 H 0 0 0 0 0 0 0.2581 1.7329 2.1621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03848348 > -3.84457 > 0.000122595 > 1 > ZINC03848348-1061 $$$$ ZINC03848348 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.9453 -0.3572 3.1883 C 0 0 0 0 0 0 -2.8478 -0.9812 2.3518 C 0 0 0 0 0 0 -2.7068 -2.3810 2.2997 C 0 0 0 0 0 0 -1.6933 -2.9531 1.5093 C 0 0 0 0 0 0 -0.8079 -2.1497 0.7665 C 0 0 0 0 0 0 -0.9474 -0.7454 0.8336 C 0 0 0 0 0 0 -1.9706 -0.1620 1.6149 C 0 0 0 0 0 0 -0.0281 0.0104 0.0714 C 0 0 0 0 0 0 0.9018 -0.5952 -0.6873 N 0 0 0 0 0 0 0.9293 -1.9128 -0.6684 C 0 0 0 0 0 0 0.1431 -2.7244 0.0098 N 0 0 0 0 0 0 1.8643 -2.5139 -1.4247 O 0 0 0 0 0 0 0.0128 1.4856 0.0357 C 0 0 0 0 0 0 -0.1225 2.1768 -1.1884 C 0 0 0 0 0 0 -0.0870 3.5847 -1.2324 C 0 0 0 0 0 0 0.0909 4.3203 -0.0457 C 0 0 0 0 0 0 0.2388 3.6455 1.1807 C 0 0 0 0 0 0 0.2030 2.2373 1.2171 C 0 0 0 0 0 0 -4.8394 -0.2054 2.5830 H 0 0 0 0 0 0 -4.2063 -0.9964 4.0322 H 0 0 0 0 0 0 -3.6311 0.6088 3.5849 H 0 0 0 0 0 0 -3.3764 -3.0196 2.8577 H 0 0 0 0 0 0 -1.5848 -4.0250 1.4596 H 0 0 0 0 0 0 -2.0955 0.9105 1.6465 H 0 0 0 0 0 0 1.7503 -3.4399 -1.2971 H 0 0 0 0 0 0 -0.2478 1.6109 -2.1006 H 0 0 0 0 0 0 -0.1904 4.0977 -2.1778 H 0 0 0 0 0 0 0.1223 5.4001 -0.0777 H 0 0 0 0 0 0 0.3855 4.2068 2.0922 H 0 0 0 0 0 0 0.3258 1.7216 2.1585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03848348 > -110.312 > 0.000187212 > 1 > ZINC03848348-1062 $$$$ ZINC03848532 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.1262 -3.0661 2.8443 C 0 0 0 0 0 0 -3.4210 -1.9557 2.1284 C 0 0 0 0 0 0 -3.3559 -0.5777 2.4683 C 0 0 0 0 0 0 -2.5988 -0.0314 1.4701 C 0 0 0 0 0 0 -2.2213 -0.9991 0.5935 O 0 0 0 0 0 0 -2.7517 -2.2197 1.0208 N 0 0 0 0 0 0 -2.1497 1.3683 1.1646 C 0 0 2 0 0 0 -2.4242 1.9822 2.0239 H 0 0 0 0 0 0 -2.8498 1.9978 -0.0735 C 0 0 1 0 0 0 -2.6607 3.0717 -0.0221 H 0 0 0 0 0 0 -2.2098 1.5325 -1.4029 C 0 0 0 0 0 0 -0.6952 1.7452 -1.4131 C 0 0 0 0 0 0 -0.1301 2.0041 -2.4721 O 0 0 0 0 0 0 0.0351 1.6286 -0.1408 C 0 0 0 0 0 0 -0.6309 1.4474 1.0163 C 0 0 0 0 0 0 -0.0205 1.3965 2.2116 O 0 0 0 0 0 0 -4.3691 1.8275 -0.0710 C 0 0 0 0 0 0 -4.9805 0.6440 -0.5460 C 0 0 0 0 0 0 -6.3819 0.5093 -0.5289 C 0 0 0 0 0 0 -7.1854 1.5563 -0.0401 C 0 0 0 0 0 0 -6.5852 2.7374 0.4350 C 0 0 0 0 0 0 -5.1833 2.8716 0.4204 C 0 0 0 0 0 0 -3.4246 -3.8456 3.1409 H 0 0 0 0 0 0 -4.6235 -2.7034 3.7432 H 0 0 0 0 0 0 -4.8818 -3.5223 2.2049 H 0 0 0 0 0 0 -3.8059 -0.0637 3.3028 H 0 0 0 0 0 0 -2.6482 2.0733 -2.2418 H 0 0 0 0 0 0 -2.3939 0.4730 -1.5759 H 0 0 0 0 0 0 0.9139 1.4269 2.0706 H 0 0 0 0 0 0 1.1111 1.7087 -0.1766 H 0 0 0 0 0 0 -4.3828 -0.1790 -0.9114 H 0 0 0 0 0 0 -6.8387 -0.4010 -0.8894 H 0 0 0 0 0 0 -8.2607 1.4523 -0.0283 H 0 0 0 0 0 0 -7.2011 3.5414 0.8111 H 0 0 0 0 0 0 -4.7386 3.7842 0.7900 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 6 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 22 2 0 0 0 17 18 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 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03848532 > 7_R_4_15_9_8 > 9_R_17_7_11_10 > 8.13522 > 0.000127691 > 1 > 7_R_4_15_9_8 > 9_R_17_7_11_10 > 7_R_4_15_9_8 > 9_R_17_7_11_10 > ZINC03848532-1063 $$$$ ZINC03848532 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.0615 -3.1747 2.8212 C 0 0 0 0 0 0 -3.3993 -2.0294 2.1190 C 0 0 0 0 0 0 -3.3551 -0.6592 2.4936 C 0 0 0 0 0 0 -2.6308 -0.0693 1.4948 C 0 0 0 0 0 0 -2.2589 -1.0048 0.5821 O 0 0 0 0 0 0 -2.7515 -2.2467 0.9886 N 0 0 0 0 0 0 -2.2180 1.3465 1.2214 C 0 0 2 0 0 0 -2.5425 1.9403 2.0760 H 0 0 0 0 0 0 -2.8641 1.9822 -0.0415 C 0 0 1 0 0 0 -2.6499 3.0517 0.0122 H 0 0 0 0 0 0 -2.2220 1.5019 -1.3650 C 0 0 0 0 0 0 -0.7009 1.6384 -1.3186 C 0 0 0 0 0 0 -0.0839 2.1857 -2.2287 O 0 0 0 0 0 0 0.0210 1.0372 -0.1147 C 0 0 0 0 0 0 -0.6896 1.4797 1.1655 C 0 0 0 0 0 0 -0.0557 1.9239 2.1222 O 0 0 0 0 0 0 -4.3864 1.8563 -0.0602 C 0 0 0 0 0 0 -5.0223 0.6748 -0.5072 C 0 0 0 0 0 0 -6.4269 0.5788 -0.5092 C 0 0 0 0 0 0 -7.2088 1.6622 -0.0671 C 0 0 0 0 0 0 -6.5840 2.8415 0.3797 C 0 0 0 0 0 0 -5.1790 2.9377 0.3840 C 0 0 0 0 0 0 -3.3348 -3.9435 3.0837 H 0 0 0 0 0 0 -4.5483 -2.8474 3.7394 H 0 0 0 0 0 0 -4.8193 -3.6344 2.1869 H 0 0 0 0 0 0 -3.7964 -0.1808 3.3545 H 0 0 0 0 0 0 -2.6076 2.0802 -2.2052 H 0 0 0 0 0 0 -2.4575 0.4570 -1.5638 H 0 0 0 0 0 0 0.0234 -0.0499 -0.1860 H 0 0 0 0 0 0 1.0565 1.3765 -0.0984 H 0 0 0 0 0 0 -4.4436 -0.1754 -0.8396 H 0 0 0 0 0 0 -6.9040 -0.3292 -0.8490 H 0 0 0 0 0 0 -8.2868 1.5881 -0.0702 H 0 0 0 0 0 0 -7.1837 3.6738 0.7192 H 0 0 0 0 0 0 -4.7172 3.8510 0.7312 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 6 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 29 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 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 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03848532 > 7_S_15_4_9_8 > 9_R_17_7_11_10 > -7.12235 > 0.000110872 > 1 > 7_S_15_4_9_8 > 9_R_17_7_11_10 > 7_S_15_4_9_8 > 9_R_17_7_11_10 > ZINC03848532-1064 $$$$ ZINC03848643 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0951 10.7297 1.1009 C 0 0 0 0 0 0 0.4751 9.5359 0.3678 C 0 0 0 0 0 0 0.6884 9.5516 -1.0171 C 0 0 0 0 0 0 1.2295 8.3908 -1.5742 C 0 0 0 0 0 0 1.5241 7.3159 -0.8382 N 0 0 0 0 0 0 1.2632 7.4114 0.4635 C 0 0 0 0 0 0 0.7752 8.4613 1.1095 N 0 0 0 0 0 0 1.7017 6.0089 1.4506 S 0 0 0 0 0 0 0.1794 5.1185 1.4085 C 0 0 0 0 0 0 -0.1970 4.2995 0.3155 C 0 0 0 0 0 0 0.6036 4.1149 -0.8376 C 0 0 0 0 0 0 0.1574 3.2839 -1.8839 C 0 0 0 0 0 0 -1.0867 2.6314 -1.7861 C 0 0 0 0 0 0 -1.8894 2.8049 -0.6407 C 0 0 0 0 0 0 -1.4464 3.6376 0.4153 C 0 0 0 0 0 0 -2.1997 3.8492 1.5967 C 0 0 0 0 0 0 -1.7651 4.6409 2.6044 N 0 0 0 0 0 0 -0.5862 5.2653 2.5155 N 0 0 0 0 0 0 -3.5510 3.1991 1.8229 C 0 0 0 0 0 0 1.4714 8.3314 -2.9062 O 0 0 0 0 0 0 -0.7023 11.3429 0.4354 H 0 0 0 0 0 0 -0.7229 10.4057 1.9317 H 0 0 0 0 0 0 0.7117 11.3438 1.5003 H 0 0 0 0 0 0 0.4565 10.4116 -1.6281 H 0 0 0 0 0 0 1.5593 4.6119 -0.9234 H 0 0 0 0 0 0 0.7703 3.1452 -2.7639 H 0 0 0 0 0 0 -1.4230 1.9945 -2.5927 H 0 0 0 0 0 0 -2.8380 2.2939 -0.5821 H 0 0 0 0 0 0 -3.4560 2.1137 1.8080 H 0 0 0 0 0 0 -3.9717 3.4864 2.7875 H 0 0 0 0 0 0 -4.2525 3.5035 1.0466 H 0 0 0 0 0 0 1.8550 7.4933 -3.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848643 > -89.2298 > 0.000142571 > 1 > ZINC03848643-1065 $$$$ ZINC03850531 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.9048 9.7949 1.3369 C 0 0 0 0 0 0 6.9783 8.6912 0.4465 O 0 0 0 0 0 0 5.8656 7.8916 0.3079 C 0 0 0 0 0 0 5.9766 6.7907 -0.5633 C 0 0 0 0 0 0 4.8910 5.9185 -0.7672 C 0 0 0 0 0 0 3.6703 6.1344 -0.0930 C 0 0 0 0 0 0 3.5483 7.2387 0.7745 C 0 0 0 0 0 0 4.6363 8.1099 0.9775 C 0 0 0 0 0 0 2.6119 5.3233 -0.2827 N 0 0 0 0 0 0 2.4357 3.9501 -0.2290 C 0 0 0 0 0 0 1.2742 3.3951 -0.3712 N 0 0 0 0 0 0 1.1958 2.0032 -0.2953 C 0 0 0 0 0 0 -0.0580 1.3766 -0.4490 C 0 0 0 0 0 0 -0.1663 -0.0260 -0.3772 C 0 0 0 0 0 0 0.9799 -0.8122 -0.1510 C 0 0 0 0 0 0 2.2357 -0.1934 0.0034 C 0 0 0 0 0 0 2.3426 1.2125 -0.0688 C 0 0 0 0 0 0 3.6505 1.9000 0.0890 C 0 0 0 0 0 0 4.7051 1.2937 0.2857 O 0 0 0 0 0 0 3.6161 3.2689 0.0007 O 0 0 0 0 0 0 7.8620 10.3162 1.3429 H 0 0 0 0 0 0 6.1426 10.5096 1.0237 H 0 0 0 0 0 0 6.7000 9.4706 2.3581 H 0 0 0 0 0 0 6.9079 6.6147 -1.0814 H 0 0 0 0 0 0 5.0059 5.0858 -1.4462 H 0 0 0 0 0 0 2.6242 7.4252 1.3023 H 0 0 0 0 0 0 4.5024 8.9393 1.6544 H 0 0 0 0 0 0 1.7485 5.8430 -0.3132 H 0 0 0 0 0 0 -0.9422 1.9727 -0.6233 H 0 0 0 0 0 0 -1.1305 -0.4983 -0.4962 H 0 0 0 0 0 0 0.8967 -1.8882 -0.0961 H 0 0 0 0 0 0 3.1160 -0.7967 0.1769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC03850531 > 9.4135 > 6.70741e-05 > 1 > ZINC03850531-1066 $$$$ ZINC03850626 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -1.4224 7.9778 -7.4784 C 0 0 0 0 0 0 -1.1345 6.7409 -6.8369 C 0 0 0 0 0 0 -1.2811 6.9522 -5.4927 C 0 0 0 0 0 0 -1.6467 8.2428 -5.2672 O 0 0 0 0 0 0 -1.7228 8.8561 -6.4773 C 0 0 0 0 0 0 -1.1091 6.0846 -4.3685 C 0 0 0 0 0 0 -0.7963 6.2986 -3.0696 C 0 0 0 0 0 0 -0.4079 7.5603 -2.4286 C 0 0 0 0 0 0 -0.2439 8.6529 -2.9606 O 0 0 0 0 0 0 -0.1944 7.3190 -1.0727 N 0 0 0 0 0 0 -0.3986 6.0644 -0.9288 C 0 0 0 0 0 0 -0.3130 5.3138 0.2324 N 0 0 0 0 0 0 -0.0612 5.7555 1.1023 H 0 0 0 0 0 0 -0.5743 3.9424 0.1787 C 0 0 0 0 0 0 -0.5213 3.1543 1.2732 C 0 0 0 0 0 0 -0.7833 1.6566 1.2844 C 0 0 0 0 0 0 -0.5757 1.0332 -0.1070 C 0 0 0 0 0 0 -1.2539 1.8416 -1.2276 C 0 0 0 0 0 0 -0.9459 3.3107 -1.1002 C 0 0 0 0 0 0 -1.0194 4.0463 -2.1691 N 0 0 0 0 0 0 -0.7469 5.3715 -2.0668 N 0 0 0 0 0 0 -1.4047 8.2006 -8.5351 H 0 0 0 0 0 0 -0.8468 5.8101 -7.3030 H 0 0 0 0 0 0 -1.9946 9.9014 -6.4429 H 0 0 0 0 0 0 -1.3464 5.0618 -4.6139 H 0 0 0 0 0 0 -0.2889 3.5873 2.2362 H 0 0 0 0 0 0 -1.8011 1.4852 1.6379 H 0 0 0 0 0 0 -0.1148 1.1814 2.0037 H 0 0 0 0 0 0 -0.9306 0.0020 -0.1162 H 0 0 0 0 0 0 0.4955 0.9849 -0.3108 H 0 0 0 0 0 0 -0.9369 1.4663 -2.2015 H 0 0 0 0 0 0 -2.3341 1.7034 -1.1763 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03850626 > 26.1417 > 8.46172e-05 > 1 > ZINC03850626-1067 $$$$ ZINC03850885 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0062 1.0944 0.0087 C 0 0 0 0 0 0 -0.7390 1.5790 1.2152 C 0 0 0 0 0 0 -0.0682 1.8429 2.4605 C 0 0 0 0 0 0 -0.6964 2.2831 3.5834 C 0 0 0 0 0 0 -2.1732 2.5136 3.5440 C 0 0 0 0 0 0 -2.8462 2.9086 4.4919 O 0 0 0 0 0 0 -2.7029 2.2342 2.3240 N 0 0 0 0 0 0 -3.6958 2.3635 2.2120 H 0 0 0 0 0 0 -2.0219 1.7800 1.1836 N 0 0 0 0 0 0 0.2436 2.4357 4.6055 N 0 0 0 0 0 0 1.4168 2.0804 4.0634 C 0 0 0 0 0 0 1.2708 1.7170 2.7732 N 0 0 0 0 0 0 2.0073 1.4114 2.1586 H 0 0 0 0 0 0 2.6884 2.0899 4.7902 C 0 0 0 0 0 0 3.8931 1.7067 4.1585 C 0 0 0 0 0 0 5.1111 1.7196 4.8678 C 0 0 0 0 0 0 5.1468 2.1174 6.2269 C 0 0 0 0 0 0 3.9441 2.4984 6.8523 C 0 0 0 0 0 0 2.7269 2.4858 6.1444 C 0 0 0 0 0 0 6.2897 2.1597 6.9945 O 0 0 0 0 0 0 7.5181 1.7814 6.3913 C 0 0 0 0 0 0 0.4936 0.1414 0.2132 H 0 0 0 0 0 0 0.7682 1.8144 -0.2891 H 0 0 0 0 0 0 -0.6653 0.9502 -0.8386 H 0 0 0 0 0 0 3.9000 1.3988 3.1250 H 0 0 0 0 0 0 6.0066 1.4193 4.3461 H 0 0 0 0 0 0 3.9555 2.8042 7.8883 H 0 0 0 0 0 0 1.8166 2.7827 6.6463 H 0 0 0 0 0 0 7.7668 2.4318 5.5517 H 0 0 0 0 0 0 8.3201 1.8690 7.1242 H 0 0 0 0 0 0 7.4932 0.7449 6.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03850885 > 32.3211 > 0.000112588 > 1 > ZINC03850885-1068 $$$$ ZINC03850885 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1816 0.7247 0.0896 C 0 0 0 0 0 0 -0.8060 1.4662 1.2336 C 0 0 0 0 0 0 -0.0385 1.8000 2.4416 C 0 0 0 0 0 0 -0.6204 2.4679 3.4668 C 0 0 0 0 0 0 -2.0462 2.8931 3.4148 C 0 0 0 0 0 0 -2.5693 3.4972 4.3417 O 0 0 0 0 0 0 -2.6455 2.5319 2.2561 N 0 0 0 0 0 0 -3.6192 2.7750 2.1221 H 0 0 0 0 0 0 -2.0510 1.8386 1.1923 N 0 0 0 0 0 0 1.4473 2.0814 4.0255 C 0 0 0 0 0 0 1.2620 1.5576 2.7955 N 0 0 0 0 0 0 1.9568 1.0596 2.2506 H 0 0 0 0 0 0 2.7074 2.0402 4.7855 C 0 0 0 0 0 0 3.9568 2.0787 4.1258 C 0 0 0 0 0 0 5.1626 2.0404 4.8539 C 0 0 0 0 0 0 5.1435 1.9599 6.2666 C 0 0 0 0 0 0 3.9002 1.9205 6.9236 C 0 0 0 0 0 0 2.6962 1.9613 6.1957 C 0 0 0 0 0 0 6.2668 1.9167 7.0599 O 0 0 0 0 0 0 7.5407 1.9658 6.4325 C 0 0 0 0 0 0 0.1746 -0.2559 0.4057 H 0 0 0 0 0 0 0.6586 1.2809 -0.3264 H 0 0 0 0 0 0 -0.9002 0.5668 -0.7168 H 0 0 0 0 0 0 4.0144 2.1546 3.0500 H 0 0 0 0 0 0 6.0943 2.0775 4.3085 H 0 0 0 0 0 0 3.8777 1.8560 8.0030 H 0 0 0 0 0 0 1.7666 1.9175 6.7444 H 0 0 0 0 0 0 7.6751 2.8928 5.8734 H 0 0 0 0 0 0 8.3186 1.9266 7.1952 H 0 0 0 0 0 0 7.6907 1.1155 5.7661 H 0 0 0 0 0 0 0.3016 2.6438 4.4541 N 0 3 0 0 0 0 0.1362 3.1265 5.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 31 2 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03850885 > 29.3134 > 0.00015249 > 1 > ZINC03850885-1069 $$$$ ZINC03851024 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7214 0.8380 -2.3574 C 0 0 0 0 0 0 0.2639 1.6411 -1.1576 C 0 0 0 0 0 0 -0.1586 0.9859 0.0165 C 0 0 0 0 0 0 -0.5812 1.7377 1.1288 C 0 0 0 0 0 0 -0.5824 3.1445 1.0722 C 0 0 0 0 0 0 -0.1614 3.8159 -0.1001 C 0 0 0 0 0 0 0.2576 3.0500 -1.2148 C 0 0 0 0 0 0 -0.1672 5.2495 -0.1593 N 0 0 0 0 0 0 -1.3858 5.9596 0.0026 C 0 0 0 0 0 0 -2.5295 5.3648 0.0952 N 0 0 0 0 0 0 -1.3307 7.4553 0.0520 C 0 0 0 0 0 0 -2.4685 8.2716 0.2550 C 0 0 0 0 0 0 -2.3337 9.6746 0.2841 C 0 0 0 0 0 0 -1.0677 10.2680 0.1111 C 0 0 0 0 0 0 0.0683 9.4608 -0.0903 C 0 0 0 0 0 0 -0.0706 8.0584 -0.1176 C 0 0 0 0 0 0 1.0521 7.2333 -0.3152 N 0 0 0 0 0 0 1.9565 7.6591 -0.4399 H 0 0 0 0 0 0 1.0369 5.8891 -0.3270 C 0 0 0 0 0 0 2.1106 5.3114 -0.4839 O 0 0 0 0 0 0 -0.0977 0.7233 -3.0674 H 0 0 0 0 0 0 1.5482 1.3386 -2.8624 H 0 0 0 0 0 0 1.0613 -0.1542 -2.0597 H 0 0 0 0 0 0 -0.1613 -0.0932 0.0694 H 0 0 0 0 0 0 -0.9078 1.2356 2.0273 H 0 0 0 0 0 0 -0.9154 3.7094 1.9301 H 0 0 0 0 0 0 0.5837 3.5487 -2.1159 H 0 0 0 0 0 0 -3.2723 6.0378 0.1902 H 0 0 0 0 0 0 -3.4491 7.8423 0.3918 H 0 0 0 0 0 0 -3.2033 10.2979 0.4396 H 0 0 0 0 0 0 -0.9677 11.3439 0.1337 H 0 0 0 0 0 0 1.0362 9.9235 -0.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03851024 > 38.0227 > 8.0968e-05 > 1 > ZINC03851024-1070 $$$$ ZINC03851050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4653 8.0413 -2.1193 C 0 0 0 0 0 0 1.4251 7.3843 -1.1490 C 0 0 0 0 0 0 2.3290 8.1696 -0.4047 C 0 0 0 0 0 0 3.2192 7.5573 0.4982 C 0 0 0 0 0 0 3.2115 6.1589 0.6600 C 0 0 0 0 0 0 2.3118 5.3635 -0.0861 C 0 0 0 0 0 0 1.4190 5.9834 -0.9906 C 0 0 0 0 0 0 2.3016 3.9430 0.0717 N 0 0 0 0 0 0 1.3000 3.3780 0.8102 C 0 0 0 0 0 0 0.5033 4.0961 1.4214 O 0 0 0 0 0 0 1.2533 1.9015 0.8706 C 0 0 0 0 0 0 0.2414 1.1896 1.4280 C 0 0 0 0 0 0 -1.0434 1.5578 1.9351 C 0 0 0 0 0 0 -1.7794 1.0951 2.9909 C 0 0 0 0 0 0 -2.9874 1.8465 3.0036 C 0 0 0 0 0 0 -2.9027 2.7104 1.9496 C 0 0 0 0 0 0 -1.7292 2.5387 1.2843 O 0 0 0 0 0 0 2.3975 1.1801 0.3042 C 0 0 0 0 0 0 2.5542 -0.0394 0.3650 O 0 0 0 0 0 0 3.3081 1.9099 -0.3440 N 0 0 0 0 0 0 3.3039 3.2356 -0.5158 C 0 0 0 0 0 0 4.2031 3.7460 -1.1812 O 0 0 0 0 0 0 0.8839 8.0336 -3.1258 H 0 0 0 0 0 0 -0.4880 7.5122 -2.1382 H 0 0 0 0 0 0 0.2687 9.0758 -1.8364 H 0 0 0 0 0 0 2.3435 9.2438 -0.5215 H 0 0 0 0 0 0 3.9097 8.1616 1.0679 H 0 0 0 0 0 0 3.9001 5.7013 1.3550 H 0 0 0 0 0 0 0.7245 5.3836 -1.5608 H 0 0 0 0 0 0 0.3544 0.1147 1.4190 H 0 0 0 0 0 0 -1.4819 0.3150 3.6763 H 0 0 0 0 0 0 -3.8120 1.7688 3.6972 H 0 0 0 0 0 0 -3.5505 3.4768 1.5488 H 0 0 0 0 0 0 4.0752 1.4092 -0.7630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03851050 > -14.6247 > 5.42291e-05 > 1 > ZINC03851050-1071 $$$$ ZINC03851187 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5746 -2.9391 -2.6519 C 0 0 0 0 0 0 3.0193 -1.5423 -2.2018 C 0 0 0 0 0 0 1.8671 -0.7148 -1.6199 C 0 0 0 0 0 0 2.4421 0.9307 -1.1007 S 0 0 0 0 0 0 0.9797 1.7873 -0.4345 C 0 0 0 0 0 0 -0.1817 1.0988 -0.4562 N 0 0 0 0 0 0 -0.1676 0.1568 -0.8130 H 0 0 0 0 0 0 -1.3896 1.6943 0.0091 C 0 0 0 0 0 0 -2.4181 1.0340 -0.0266 O 0 0 0 0 0 0 -1.2520 3.0632 0.4846 C 0 0 0 0 0 0 -0.0622 3.6973 0.4829 C 0 0 0 0 0 0 1.0988 3.0629 0.0275 N 0 3 0 0 0 0 2.3889 3.7300 0.0067 C 0 0 0 0 0 0 2.6311 4.7566 -0.9315 C 0 0 0 0 0 0 3.8859 5.3964 -0.9542 C 0 0 0 0 0 0 4.8905 5.0123 -0.0438 C 0 0 0 0 0 0 4.6445 3.9896 0.8937 C 0 0 0 0 0 0 3.3920 3.3454 0.9228 C 0 0 0 0 0 0 0.1308 4.9528 0.9229 O 0 0 0 0 0 0 2.1698 -3.5179 -1.8209 H 0 0 0 0 0 0 1.8114 -2.8855 -3.4292 H 0 0 0 0 0 0 3.4167 -3.4999 -3.0601 H 0 0 0 0 0 0 3.4594 -1.0167 -3.0510 H 0 0 0 0 0 0 3.8139 -1.6421 -1.4605 H 0 0 0 0 0 0 1.4413 -1.2373 -0.7621 H 0 0 0 0 0 0 1.0833 -0.6046 -2.3706 H 0 0 0 0 0 0 -2.1400 3.5624 0.8472 H 0 0 0 0 0 0 1.8653 5.0608 -1.6304 H 0 0 0 0 0 0 4.0813 6.1850 -1.6679 H 0 0 0 0 0 0 5.8529 5.5065 -0.0628 H 0 0 0 0 0 0 5.4200 3.7031 1.5910 H 0 0 0 0 0 0 3.2129 2.5642 1.6472 H 0 0 0 0 0 0 -0.6921 5.3114 1.2281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 12 1 M END > ZINC03851187 > 46.0304 > 0.000139276 > 1 > ZINC03851187-1072 $$$$ ZINC03851336 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.6094 -2.0310 0.3863 C 0 0 0 0 0 0 -4.6795 -0.8345 0.3417 C 0 0 0 0 0 0 -5.1101 0.4383 0.3687 C 0 0 0 0 0 0 -4.1316 1.5249 0.3212 C 0 0 0 0 0 0 -4.4865 2.7014 0.3440 O 0 0 0 0 0 0 -2.7772 1.1682 0.2489 N 0 0 0 0 0 0 -2.3983 -0.0843 0.2247 C 0 0 0 0 0 0 -3.3275 -1.1085 0.2698 N 0 0 0 0 0 0 -3.0015 -2.0618 0.2494 H 0 0 0 0 0 0 -1.0848 -0.5616 0.1541 N 0 0 0 0 0 0 -0.0335 0.1978 0.1016 C 0 0 0 0 0 0 0.0416 1.5884 0.1026 N 0 0 0 0 0 0 -0.7975 2.1518 0.1486 H 0 0 0 0 0 0 1.2377 2.1966 0.0420 C 0 0 0 0 0 0 1.4911 3.5802 0.0335 C 0 0 0 0 0 0 2.8351 4.0140 -0.0354 C 0 0 0 0 0 0 3.8963 3.0771 -0.0943 C 0 0 0 0 0 0 3.6291 1.6897 -0.0852 C 0 0 0 0 0 0 2.2870 1.2828 -0.0162 C 0 0 0 0 0 0 1.6981 -0.3551 0.0089 S 0 0 0 0 0 0 -6.2021 -2.0138 1.3017 H 0 0 0 0 0 0 -6.2946 -2.0076 -0.4620 H 0 0 0 0 0 0 -5.0649 -2.9754 0.3544 H 0 0 0 0 0 0 -6.1646 0.6675 0.4248 H 0 0 0 0 0 0 0.6848 4.2977 0.0783 H 0 0 0 0 0 0 3.0548 5.0721 -0.0432 H 0 0 0 0 0 0 4.9180 3.4250 -0.1467 H 0 0 0 0 0 0 4.4262 0.9625 -0.1295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC03851336 > -0.201356 > 0.000180546 > 1 > ZINC03851336-1073 $$$$ ZINC03851773 3D Structure written by MMmdl. 36 40 0 0 1 0 999 V2000 0.5447 1.9515 -0.3305 C 0 0 0 0 0 0 0.0517 1.6127 0.9482 C 0 0 0 0 0 0 0.5112 0.4513 1.6069 C 0 0 0 0 0 0 1.4662 -0.3855 0.9951 C 0 0 0 0 0 0 1.9464 -0.0255 -0.2973 C 0 0 0 0 0 0 1.5003 1.1298 -0.9618 C 0 0 0 0 0 0 2.8478 -1.0273 -0.6062 N 0 0 0 0 0 0 3.4527 -1.0830 -1.4120 H 0 0 0 0 0 0 2.8720 -1.8824 0.4370 C 0 0 0 0 0 0 2.0625 -1.5523 1.4442 N 0 0 0 0 0 0 3.7644 -3.0928 0.4730 C 0 0 2 0 0 0 4.9032 -3.0952 1.4711 C 0 0 0 0 0 0 5.2098 -3.0668 -0.0058 C 0 0 2 0 0 0 5.6045 -3.9850 -0.4375 H 0 0 0 0 0 0 5.8080 -1.8771 -0.7032 C 0 0 0 0 0 0 6.5067 -0.8651 0.0102 C 0 0 0 0 0 0 7.0420 0.2602 -0.6575 C 0 0 0 0 0 0 6.8661 0.3428 -2.0465 C 0 0 0 0 0 0 6.1998 -0.6385 -2.7479 C 0 0 0 0 0 0 5.6623 -1.7659 -2.1084 C 0 0 0 0 0 0 6.1687 -0.3161 -4.0650 O 0 0 0 0 0 0 6.8539 0.9058 -4.1767 C 0 0 0 0 0 0 7.2781 1.3126 -2.9009 O 0 0 0 0 0 0 3.0091 -4.3031 0.2706 C 0 0 0 0 0 0 2.4159 -5.2846 0.1017 N 0 0 0 0 0 0 0.1867 2.8446 -0.8254 H 0 0 0 0 0 0 -0.6817 2.2468 1.4273 H 0 0 0 0 0 0 0.1396 0.1884 2.5847 H 0 0 0 0 0 0 1.8802 1.3859 -1.9389 H 0 0 0 0 0 0 5.0171 -2.1896 2.0629 H 0 0 0 0 0 0 5.0671 -4.0247 2.0121 H 0 0 0 0 0 0 6.6378 -0.9385 1.0798 H 0 0 0 0 0 0 7.5689 1.0343 -0.1194 H 0 0 0 0 0 0 5.1516 -2.5235 -2.6854 H 0 0 0 0 0 0 6.1917 1.6617 -4.6008 H 0 0 0 0 0 0 7.7208 0.7813 -4.8270 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 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 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 13 1 0 0 0 11 12 1 0 0 0 11 24 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 15 20 2 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 17 33 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 24 25 3 0 0 0 M END > ZINC03851773 > 11_R_9_24_13_12 > 13_R_11_15_12_14 > 32.328 > 0.000163763 > 1 > 11_R_9_24_13_12 > 13_R_11_15_12_14 > 11_R_9_24_13_12 > 13_R_11_15_12_14 > ZINC03851773-1074 $$$$ ZINC03851773 3D Structure written by MMmdl. 37 41 0 0 1 0 999 V2000 -0.3916 1.2195 -0.1304 C 0 0 0 0 0 0 0.7428 2.0557 -0.2053 C 0 0 0 0 0 0 2.0504 1.5228 -0.2175 C 0 0 0 0 0 0 2.1572 0.1375 -0.1522 C 0 0 0 0 0 0 1.0257 -0.6982 -0.0785 C 0 0 0 0 0 0 -0.2680 -0.1859 -0.0649 C 0 0 0 0 0 0 1.5013 -2.0077 -0.0303 N 0 0 0 0 0 0 0.9210 -2.8395 0.0210 H 0 0 0 0 0 0 2.8706 -2.0101 -0.0813 C 0 0 0 0 0 0 3.7782 -3.2204 -0.0299 C 0 0 2 0 0 0 4.7161 -3.3755 1.1472 C 0 0 0 0 0 0 5.2864 -3.1330 -0.2311 C 0 0 2 0 0 0 5.7784 -3.9750 -0.7172 H 0 0 0 0 0 0 5.9756 -1.8499 -0.5935 C 0 0 0 0 0 0 6.7078 -1.1117 0.3755 C 0 0 0 0 0 0 7.3185 0.1191 0.0433 C 0 0 0 0 0 0 7.1856 0.5818 -1.2741 C 0 0 0 0 0 0 6.4919 -0.1359 -2.2237 C 0 0 0 0 0 0 5.8782 -1.3605 -1.9197 C 0 0 0 0 0 0 6.5127 0.5311 -3.4035 O 0 0 0 0 0 0 7.2974 1.6772 -3.1837 C 0 0 0 0 0 0 7.6667 1.7216 -1.8283 O 0 0 0 0 0 0 3.0967 -4.3862 -0.5235 C 0 0 0 0 0 0 2.5330 -5.3134 -0.9158 N 0 0 0 0 0 0 -1.3777 1.6696 -0.1243 H 0 0 0 0 0 0 0.6035 3.1295 -0.2551 H 0 0 0 0 0 0 2.9108 2.1763 -0.2769 H 0 0 0 0 0 0 -1.1494 -0.8109 -0.0099 H 0 0 0 0 0 0 4.7399 -2.5663 1.8743 H 0 0 0 0 0 0 4.8179 -4.3754 1.5661 H 0 0 0 0 0 0 6.8190 -1.4865 1.3839 H 0 0 0 0 0 0 7.8820 0.6849 0.7722 H 0 0 0 0 0 0 5.3490 -1.9026 -2.6911 H 0 0 0 0 0 0 6.7323 2.5730 -3.4446 H 0 0 0 0 0 0 8.1948 1.6296 -3.8033 H 0 0 0 0 0 0 3.2658 -0.7021 -0.1433 N 0 3 0 0 0 0 4.2403 -0.4150 -0.2034 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 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 23 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 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 24 3 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03851773 > 10_R_9_23_12_11 > 12_R_10_14_11_13 > 59.2769 > 0.000180451 > 1 > 10_R_9_23_12_11 > 12_R_10_14_11_13 > 10_R_9_23_12_11 > 12_R_10_14_11_13 > ZINC03851773-1075 $$$$ ZINC03851866 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0907 0.8543 0.0951 C 0 0 0 0 0 0 -0.7193 1.4491 1.2212 O 0 0 0 0 0 0 -0.7693 2.8242 1.2874 C 0 0 0 0 0 0 -0.2200 3.6913 0.3106 C 0 0 0 0 0 0 -0.3177 5.0892 0.4579 C 0 0 0 0 0 0 -0.9713 5.6488 1.5774 C 0 0 0 0 0 0 -1.1122 7.1066 1.7954 C 0 0 0 0 0 0 -1.6853 7.5455 2.9421 C 0 0 0 0 0 0 -2.2351 6.6513 3.9606 C 0 0 0 0 0 0 -2.7643 7.0359 4.9978 O 0 0 0 0 0 0 -2.1253 5.3382 3.7001 N 0 0 0 0 0 0 -2.5026 4.7118 4.3928 H 0 0 0 0 0 0 -1.5025 4.7833 2.5572 C 0 0 0 0 0 0 -1.4072 3.3851 2.4111 C 0 0 0 0 0 0 -0.5635 8.0931 0.8452 C 0 0 0 0 0 0 0.4240 9.0124 1.2485 C 0 0 0 0 0 0 0.9124 9.9339 0.3062 C 0 0 0 0 0 0 0.3926 9.9007 -0.9993 C 0 0 0 0 0 0 -0.5545 9.0278 -1.3930 N 0 0 0 0 0 0 -1.0256 8.1501 -0.4855 C 0 0 0 0 0 0 -0.1403 -0.2306 0.1869 H 0 0 0 0 0 0 0.9625 1.1317 0.0337 H 0 0 0 0 0 0 -0.5926 1.1295 -0.8335 H 0 0 0 0 0 0 0.2859 3.3095 -0.5629 H 0 0 0 0 0 0 0.1226 5.7208 -0.2984 H 0 0 0 0 0 0 -1.7680 8.6066 3.1255 H 0 0 0 0 0 0 -1.8187 2.7267 3.1619 H 0 0 0 0 0 0 0.8044 9.0091 2.2597 H 0 0 0 0 0 0 1.6712 10.6533 0.5758 H 0 0 0 0 0 0 0.7475 10.5937 -1.7478 H 0 0 0 0 0 0 -1.7885 7.4690 -0.8337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 M END > ZINC03851866 > -11.4531 > 7.12653e-05 > 1 > ZINC03851866-1076 $$$$ ZINC03852272 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.5600 4.0980 0.5695 C 0 0 0 0 0 0 -1.4658 3.2171 0.1136 C 0 0 0 0 0 0 -1.2749 1.7791 0.0618 C 0 0 0 0 0 0 -0.1139 1.1274 -0.1593 C 0 0 0 0 0 0 1.1633 1.7801 -0.3729 C 0 0 0 0 0 0 1.9092 1.3962 -1.3548 N 0 0 0 0 0 0 3.1559 2.0288 -1.4054 N 0 0 1 0 0 0 4.5403 1.1894 -0.8359 S 0 0 0 0 0 0 5.6912 2.0695 -1.0811 O 0 0 0 0 0 0 4.2306 0.7061 0.5178 O 0 0 0 0 0 0 4.6425 -0.2137 -1.9471 C 0 0 0 0 0 0 3.8773 -1.3664 -1.6819 C 0 0 0 0 0 0 3.9515 -2.4699 -2.5558 C 0 0 0 0 0 0 4.7919 -2.4163 -3.6868 C 0 0 0 0 0 0 5.5602 -1.2627 -3.9458 C 0 0 0 0 0 0 5.4870 -0.1573 -3.0739 C 0 0 0 0 0 0 1.5332 2.7297 0.6728 C 0 0 0 0 0 0 0.7519 3.7504 1.0832 C 0 0 0 0 0 0 -0.8220 5.1464 0.5417 H 0 0 0 0 0 0 -2.4036 3.6091 -0.2544 H 0 0 0 0 0 0 -2.1541 1.1692 0.2109 H 0 0 0 0 0 0 -0.1216 0.0488 -0.1993 H 0 0 0 0 0 0 3.3327 2.4594 -2.3103 H 0 0 0 0 0 0 3.2389 -1.3926 -0.8103 H 0 0 0 0 0 0 3.3661 -3.3564 -2.3573 H 0 0 0 0 0 0 4.8500 -3.2640 -4.3552 H 0 0 0 0 0 0 6.2076 -1.2271 -4.8106 H 0 0 0 0 0 0 6.0770 0.7287 -3.2600 H 0 0 0 0 0 0 2.5004 2.6008 1.1359 H 0 0 0 0 0 0 1.1447 4.3734 1.8737 H 0 0 0 0 0 0 1 18 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03852272 > 18.421 > 9.4358e-05 > 1 > 7_S_8_6_23 > 7_S_8_6_23 > ZINC03852272-1077 $$$$ ZINC03852418 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3161 2.0081 -0.3489 C 0 0 0 0 0 0 -0.0117 1.3132 -0.0153 C 0 0 0 0 0 0 0.1398 -0.0071 -0.2283 C 0 0 0 0 0 0 1.4214 -0.7954 -0.0552 C 0 0 0 0 0 0 1.9406 -0.7325 1.3757 C 0 0 0 0 0 0 2.1323 -1.7691 2.0139 O 0 0 0 0 0 0 2.3073 0.5993 1.8882 C 0 0 0 0 0 0 1.8759 1.8806 1.4453 C 0 0 0 0 0 0 2.4334 2.8661 2.1284 N 0 0 0 0 0 0 3.2086 2.2677 3.0768 N 0 0 0 0 0 0 3.1240 0.8883 2.9397 C 0 0 0 0 0 0 3.7875 -0.0073 3.7281 O 0 0 0 0 0 0 3.9464 3.0603 3.9979 C 0 0 0 0 0 0 4.2346 2.5900 5.2996 C 0 0 0 0 0 0 4.9624 3.3885 6.2040 C 0 0 0 0 0 0 5.4061 4.6673 5.8177 C 0 0 0 0 0 0 5.1186 5.1485 4.5265 C 0 0 0 0 0 0 4.3908 4.3498 3.6225 C 0 0 0 0 0 0 0.9632 2.1590 0.4975 N 0 0 0 0 0 0 -2.1361 1.5624 0.2155 H 0 0 0 0 0 0 -1.2911 3.0734 -0.1157 H 0 0 0 0 0 0 -1.5399 1.9023 -1.4112 H 0 0 0 0 0 0 -0.6903 -0.5678 -0.6346 H 0 0 0 0 0 0 1.2424 -1.8364 -0.3239 H 0 0 0 0 0 0 2.1802 -0.4086 -0.7351 H 0 0 0 0 0 0 3.4949 -0.8750 3.4750 H 0 0 0 0 0 0 3.8946 1.6166 5.6191 H 0 0 0 0 0 0 5.1779 3.0182 7.1957 H 0 0 0 0 0 0 5.9638 5.2795 6.5119 H 0 0 0 0 0 0 5.4547 6.1306 4.2276 H 0 0 0 0 0 0 4.1758 4.7295 2.6342 H 0 0 0 0 0 0 0.7672 3.1492 0.4577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03852418 > 15.254 > 6.05755e-05 > 1 > ZINC03852418-1078 $$$$ ZINC03852752 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.8628 2.1912 -0.4080 C 0 0 0 0 0 0 -4.9291 3.0988 0.4049 C 0 0 0 0 0 0 -5.2595 3.0463 1.9031 C 0 0 0 0 0 0 -3.4858 2.8049 0.1371 C 0 0 0 0 0 0 -2.5564 3.6518 -0.4199 C 0 0 0 0 0 0 -1.2660 3.0590 -0.5336 C 0 0 0 0 0 0 -1.2282 1.7743 -0.0706 C 0 0 0 0 0 0 -2.7737 1.2489 0.5251 S 0 0 0 0 0 0 -0.0860 0.9806 -0.0724 N 0 0 0 0 0 0 1.1634 1.7422 -0.0649 C 0 0 1 0 0 0 1.9620 1.0866 -0.4140 H 0 0 0 0 0 0 1.0470 2.8651 -1.0102 N 0 0 0 0 0 0 -0.0258 3.6683 -1.0852 C 0 0 0 0 0 0 0.0151 4.7756 -1.6173 O 0 0 0 0 0 0 1.5110 2.1855 1.3585 C 0 0 0 0 0 0 2.1890 3.3928 1.6194 C 0 0 0 0 0 0 2.4585 3.7384 2.9538 C 0 0 0 0 0 0 2.0473 2.8638 3.9726 C 0 0 0 0 0 0 1.3819 1.6798 3.6154 C 0 0 0 0 0 0 1.1210 1.3402 2.3392 N 0 0 0 0 0 0 -6.9084 2.4548 -0.2472 H 0 0 0 0 0 0 -5.6613 2.2809 -1.4759 H 0 0 0 0 0 0 -5.7398 1.1427 -0.1349 H 0 0 0 0 0 0 -5.1244 4.1212 0.0774 H 0 0 0 0 0 0 -4.6328 3.7393 2.4653 H 0 0 0 0 0 0 -6.2989 3.3186 2.0878 H 0 0 0 0 0 0 -5.1007 2.0486 2.3133 H 0 0 0 0 0 0 -2.7458 4.6635 -0.7479 H 0 0 0 0 0 0 -0.0819 0.4031 0.7650 H 0 0 0 0 0 0 1.8944 3.2067 -1.4298 H 0 0 0 0 0 0 2.4906 4.0542 0.8210 H 0 0 0 0 0 0 2.9704 4.6594 3.1919 H 0 0 0 0 0 0 2.2345 3.0946 5.0107 H 0 0 0 0 0 0 1.0525 0.9856 4.3744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC03852752 > 10_R_9_12_15_11 > -82.3746 > 0.000117817 > 1 > 10_R_9_12_15_11 > 10_R_9_12_15_11 > ZINC03852752-1079 $$$$ ZINC03853060 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.6873 2.2574 -2.5955 C 0 0 0 0 0 0 -1.8887 2.3096 -1.1148 C 0 0 0 0 0 0 -1.1389 1.8469 -0.0726 C 0 0 0 0 0 0 -1.8239 2.1987 1.1185 C 0 0 0 0 0 0 -2.9708 2.8130 0.8253 N 0 0 0 0 0 0 -3.0000 2.8890 -0.5274 N 0 0 0 0 0 0 -4.1307 3.5289 -1.1698 C 0 0 0 0 0 0 -1.4593 1.9953 2.5215 C 0 0 0 0 0 0 -2.2976 2.3302 3.5179 N 0 0 0 0 0 0 -3.2019 2.7304 3.3225 H 0 0 0 0 0 0 -1.6781 2.0306 4.7142 C 0 0 0 0 0 0 -2.0399 2.1467 6.0675 C 0 0 0 0 0 0 -1.1242 1.7272 7.0538 C 0 0 0 0 0 0 0.1313 1.2018 6.6785 C 0 0 0 0 0 0 0.4818 1.0920 5.3150 C 0 0 0 0 0 0 -0.4176 1.5047 4.3111 C 0 0 0 0 0 0 -0.2938 1.4958 2.9334 N 0 0 0 0 0 0 0.1302 1.1269 -0.1663 N 0 3 0 0 0 0 0.1820 -0.0048 0.3001 O 0 0 0 0 0 0 1.0345 1.6670 -0.7946 O 0 5 0 0 0 0 -2.5631 1.8418 -3.0939 H 0 0 0 0 0 0 -1.5090 3.2555 -2.9958 H 0 0 0 0 0 0 -0.8306 1.6357 -2.8566 H 0 0 0 0 0 0 -3.7778 4.2963 -1.8589 H 0 0 0 0 0 0 -4.7060 2.7867 -1.7235 H 0 0 0 0 0 0 -4.7798 3.9966 -0.4282 H 0 0 0 0 0 0 -3.0008 2.5487 6.3499 H 0 0 0 0 0 0 -1.3822 1.8068 8.1016 H 0 0 0 0 0 0 0.8296 0.8810 7.4394 H 0 0 0 0 0 0 1.4395 0.6908 5.0218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03853060 > -17.7766 > 6.82892e-05 > 1 > ZINC03853060-1080 $$$$ ZINC03853060 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.7601 2.2854 -2.6605 C 0 0 0 0 0 0 -1.8933 2.3288 -1.1671 C 0 0 0 0 0 0 -1.0918 1.8535 -0.1616 C 0 0 0 0 0 0 -1.7391 2.1936 1.0656 C 0 0 0 0 0 0 -2.8722 2.8403 0.8212 N 0 0 0 0 0 0 -2.9677 2.9233 -0.5263 N 0 0 0 0 0 0 -4.1208 3.5885 -1.1041 C 0 0 0 0 0 0 -1.4097 1.9768 2.4800 C 0 0 0 0 0 0 -2.1995 2.4020 3.5026 N 0 0 0 0 0 0 -3.0659 2.8964 3.3183 H 0 0 0 0 0 0 -1.6295 2.0531 4.7225 C 0 0 0 0 0 0 -2.0469 2.2613 6.0334 C 0 0 0 0 0 0 -1.2039 1.7623 7.0506 C 0 0 0 0 0 0 -0.0018 1.0883 6.7464 C 0 0 0 0 0 0 0.4108 0.8833 5.4114 C 0 0 0 0 0 0 -0.4280 1.3795 4.4183 C 0 0 0 0 0 0 0.1827 1.1356 -0.3314 N 0 3 0 0 0 0 0.7824 0.7746 0.6758 O 0 0 0 0 0 0 0.5860 0.9317 -1.4672 O 0 5 0 0 0 0 -1.7142 1.2551 -3.0146 H 0 0 0 0 0 0 -2.5946 2.7687 -3.1677 H 0 0 0 0 0 0 -0.8469 2.7873 -2.9818 H 0 0 0 0 0 0 -3.7950 4.4379 -1.7053 H 0 0 0 0 0 0 -4.6701 2.8920 -1.7385 H 0 0 0 0 0 0 -4.7912 3.9513 -0.3236 H 0 0 0 0 0 0 -2.9653 2.7759 6.2832 H 0 0 0 0 0 0 -1.4830 1.8980 8.0892 H 0 0 0 0 0 0 0.6160 0.7211 7.5578 H 0 0 0 0 0 0 1.3354 0.3645 5.1949 H 0 0 0 0 0 0 -0.3320 1.3549 3.0298 N 0 3 0 0 0 0 0.4083 0.9481 2.4585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 30 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 30 31 1 0 0 0 M CHG 3 17 1 19 -1 30 1 M END > ZINC03853060 > -6.08516 > 8.57743e-05 > 1 > ZINC03853060-1081 $$$$ ZINC03853185 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6455 6.0501 0.4170 C 0 0 0 0 0 0 4.6061 4.6052 0.0560 C 0 0 0 0 0 0 5.5610 3.6884 -0.2813 C 0 0 0 0 0 0 4.8737 2.4651 -0.5147 C 0 0 0 0 0 0 3.5469 2.7179 -0.3042 C 0 0 0 0 0 0 3.3749 4.0256 0.0454 O 0 0 0 0 0 0 2.3839 1.8909 -0.3848 C 0 0 0 0 0 0 1.0919 2.2025 -0.1646 C 0 0 0 0 0 0 -0.0180 1.2918 -0.2722 C 0 0 0 0 0 0 0.0084 0.0988 -0.5795 O 0 0 0 0 0 0 -1.0989 2.0399 0.0346 N 0 0 0 0 0 0 -0.7511 3.3161 0.3183 C 0 0 0 0 0 0 -1.4905 4.2435 0.6376 O 0 0 0 0 0 0 0.5685 3.4161 0.1975 N 0 0 0 0 0 0 -2.4415 1.5464 0.0558 C 0 0 0 0 0 0 -2.7520 0.3264 0.7047 C 0 0 0 0 0 0 -4.0738 -0.1592 0.7242 C 0 0 0 0 0 0 -5.1024 0.5681 0.0972 C 0 0 0 0 0 0 -4.8072 1.7820 -0.5505 C 0 0 0 0 0 0 -3.4858 2.2681 -0.5724 C 0 0 0 0 0 0 4.0561 6.6397 -0.2852 H 0 0 0 0 0 0 4.2408 6.2095 1.4166 H 0 0 0 0 0 0 5.6674 6.4290 0.4019 H 0 0 0 0 0 0 6.6231 3.8739 -0.3518 H 0 0 0 0 0 0 5.2998 1.5148 -0.8021 H 0 0 0 0 0 0 2.5916 0.8670 -0.6654 H 0 0 0 0 0 0 1.1279 4.2415 0.3468 H 0 0 0 0 0 0 -1.9780 -0.2496 1.1915 H 0 0 0 0 0 0 -4.2969 -1.0922 1.2208 H 0 0 0 0 0 0 -6.1166 0.1954 0.1131 H 0 0 0 0 0 0 -5.5950 2.3435 -1.0313 H 0 0 0 0 0 0 -3.2828 3.2033 -1.0746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03853185 > 16.793 > 0.000120193 > 1 > ZINC03853185-1082 $$$$ ZINC03853480 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5567 3.4073 4.2148 C 0 0 0 0 0 0 -2.6264 3.7371 3.1883 C 0 0 0 0 0 0 -3.8593 4.2668 3.6244 C 0 0 0 0 0 0 -4.8680 4.5854 2.6959 C 0 0 0 0 0 0 -4.6511 4.3768 1.3216 C 0 0 0 0 0 0 -3.4254 3.8491 0.8756 C 0 0 0 0 0 0 -2.4069 3.5252 1.8015 C 0 0 0 0 0 0 -1.1729 2.9891 1.3168 N 0 0 0 0 0 0 -0.1679 3.8570 0.9942 C 0 0 0 0 0 0 -0.3027 5.0614 1.2252 O 0 0 0 0 0 0 1.0635 3.2857 0.4042 C 0 0 0 0 0 0 2.1159 4.0032 -0.0746 C 0 0 0 0 0 0 2.3044 5.4495 -0.2921 C 0 0 0 0 0 0 1.3514 6.4242 -0.7014 C 0 0 0 0 0 0 2.0384 7.6052 -0.7506 C 0 0 0 0 0 0 3.3467 7.4237 -0.4098 O 0 0 0 0 0 0 3.4950 6.0990 -0.1317 C 0 0 0 0 0 0 1.1550 1.8197 0.3707 C 0 0 0 0 0 0 2.1416 1.1892 -0.0095 O 0 0 0 0 0 0 0.0772 1.1358 0.7601 N 0 0 0 0 0 0 -1.0789 1.6379 1.2020 C 0 0 0 0 0 0 -1.9870 0.8613 1.4916 O 0 0 0 0 0 0 -0.6553 3.9901 4.0246 H 0 0 0 0 0 0 -1.8928 3.6338 5.2268 H 0 0 0 0 0 0 -1.3046 2.3475 4.1759 H 0 0 0 0 0 0 -4.0394 4.4338 4.6764 H 0 0 0 0 0 0 -5.8089 4.9909 3.0390 H 0 0 0 0 0 0 -5.4252 4.6217 0.6092 H 0 0 0 0 0 0 -3.2716 3.6935 -0.1820 H 0 0 0 0 0 0 2.9560 3.4371 -0.4533 H 0 0 0 0 0 0 0.3029 6.2933 -0.9263 H 0 0 0 0 0 0 1.7637 8.6209 -0.9966 H 0 0 0 0 0 0 4.4901 5.7953 0.1602 H 0 0 0 0 0 0 0.1351 0.1315 0.7069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03853480 > -5.20319 > 5.46299e-05 > 1 > ZINC03853480-1083 $$$$ ZINC03853492 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.5792 2.7453 -2.1064 C 0 0 0 0 0 0 -4.9499 3.7620 -1.1766 C 0 0 0 0 0 0 -5.7620 4.5655 -0.3502 C 0 0 0 0 0 0 -5.1752 5.5097 0.5140 C 0 0 0 0 0 0 -3.7757 5.6563 0.5555 C 0 0 0 0 0 0 -2.9553 4.8571 -0.2725 C 0 0 0 0 0 0 -3.5483 3.9101 -1.1386 C 0 0 0 0 0 0 -1.5354 5.0066 -0.2342 N 0 0 0 0 0 0 -0.8100 4.1443 0.5389 C 0 0 0 0 0 0 -1.3784 3.2122 1.1134 O 0 0 0 0 0 0 0.6509 4.3681 0.6231 C 0 0 0 0 0 0 1.5094 3.6840 1.4272 C 0 0 0 0 0 0 1.2804 2.6942 2.4962 C 0 0 0 0 0 0 0.2180 2.6279 3.4410 C 0 0 0 0 0 0 0.4797 1.5244 4.2044 C 0 0 0 0 0 0 1.6313 0.9139 3.8020 O 0 0 0 0 0 0 2.1106 1.6413 2.7553 C 0 0 0 0 0 0 1.2088 5.3958 -0.2664 C 0 0 0 0 0 0 2.4087 5.6471 -0.3786 O 0 0 0 0 0 0 0.3408 6.1171 -0.9788 N 0 0 0 0 0 0 -0.9893 5.9949 -0.9909 C 0 0 0 0 0 0 -1.6469 6.7692 -1.6833 O 0 0 0 0 0 0 -5.6989 3.1706 -3.1031 H 0 0 0 0 0 0 -4.9554 1.8543 -2.1844 H 0 0 0 0 0 0 -6.5603 2.4367 -1.7442 H 0 0 0 0 0 0 -6.8374 4.4616 -0.3749 H 0 0 0 0 0 0 -5.8004 6.1234 1.1458 H 0 0 0 0 0 0 -3.3377 6.3854 1.2212 H 0 0 0 0 0 0 -2.9270 3.2934 -1.7716 H 0 0 0 0 0 0 2.5554 3.9492 1.3559 H 0 0 0 0 0 0 -0.6302 3.2873 3.5533 H 0 0 0 0 0 0 -0.0249 1.0526 5.0354 H 0 0 0 0 0 0 3.0301 1.2769 2.3201 H 0 0 0 0 0 0 0.7268 6.8393 -1.5655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03853492 > -1.91755 > 0.000153969 > 1 > ZINC03853492-1084 $$$$ ZINC03853648 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.0605 -0.5930 -2.4046 C 0 0 0 0 0 0 -5.8966 -1.1888 -1.7151 N 0 0 0 0 0 0 -4.9455 -0.3321 -1.2409 C 0 0 0 0 0 0 -5.0735 0.8813 -1.4264 O 0 0 0 0 0 0 -3.7948 -0.9215 -0.5218 C 0 0 0 0 0 0 -2.7859 -0.2073 0.0419 C 0 0 0 0 0 0 -2.6223 1.2531 0.1775 C 0 0 0 0 0 0 -3.5845 1.9956 0.8976 C 0 0 0 0 0 0 -3.4382 3.3827 1.0774 C 0 0 0 0 0 0 -2.3158 4.0445 0.5504 C 0 0 0 0 0 0 -1.3357 3.3191 -0.1553 C 0 0 0 0 0 0 -1.4802 1.9182 -0.3431 C 0 0 0 0 0 0 -0.4761 1.2188 -1.0561 C 0 0 0 0 0 0 0.6459 1.8981 -1.5687 C 0 0 0 0 0 0 0.7794 3.2851 -1.3773 C 0 0 0 0 0 0 -0.2103 3.9941 -0.6722 C 0 0 0 0 0 0 -3.7390 -2.3863 -0.4522 C 0 0 0 0 0 0 -2.8285 -3.0251 0.0747 O 0 0 0 0 0 0 -4.7581 -3.0572 -0.9944 N 0 0 0 0 0 0 -5.8271 -2.5421 -1.6078 C 0 0 0 0 0 0 -6.6834 -3.3075 -2.0446 O 0 0 0 0 0 0 -7.8319 -1.3045 -2.7024 H 0 0 0 0 0 0 -7.5515 0.1413 -1.7636 H 0 0 0 0 0 0 -6.7378 -0.0783 -3.3109 H 0 0 0 0 0 0 -1.9956 -0.7583 0.5330 H 0 0 0 0 0 0 -4.4519 1.5025 1.3109 H 0 0 0 0 0 0 -4.1887 3.9392 1.6195 H 0 0 0 0 0 0 -2.2107 5.1102 0.6922 H 0 0 0 0 0 0 -0.5500 0.1552 -1.2242 H 0 0 0 0 0 0 1.4048 1.3531 -2.1113 H 0 0 0 0 0 0 1.6399 3.8060 -1.7718 H 0 0 0 0 0 0 -0.1012 5.0594 -0.5299 H 0 0 0 0 0 0 -4.7205 -4.0620 -0.9344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 M END > ZINC03853648 > -15.004 > 0.000153314 > 1 > ZINC03853648-1085 $$$$ ZINC03853720 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.7581 7.5261 1.4555 C 0 0 0 0 0 0 -3.6715 6.5127 1.1609 C 0 0 0 0 0 0 -3.8635 5.1539 1.4795 C 0 0 0 0 0 0 -2.8505 4.2134 1.2102 C 0 0 0 0 0 0 -1.6288 4.6205 0.6241 C 0 0 0 0 0 0 -1.4454 5.9865 0.3059 C 0 0 0 0 0 0 -2.4589 6.9262 0.5750 C 0 0 0 0 0 0 -0.6252 3.6501 0.3353 N 0 0 0 0 0 0 0.7155 3.7788 0.3360 C 0 0 0 0 0 0 1.3276 4.8034 0.6330 O 0 0 0 0 0 0 1.2520 2.4735 -0.0313 C 0 0 0 0 0 0 2.5369 2.0737 -0.1749 C 0 0 0 0 0 0 3.7994 2.7521 -0.1443 C 0 0 0 0 0 0 4.9695 2.2445 0.3596 C 0 0 0 0 0 0 6.0667 3.1484 0.2451 C 0 0 0 0 0 0 5.7181 4.3332 -0.3485 C 0 0 0 0 0 0 4.0307 4.3636 -0.7800 S 0 0 0 0 0 0 0.1149 1.5938 -0.1977 C 0 0 0 0 0 0 0.0948 0.4025 -0.4979 O 0 0 0 0 0 0 -0.9588 2.3369 0.0282 N 0 0 0 0 0 0 -4.6189 7.9476 2.4513 H 0 0 0 0 0 0 -4.7367 8.3414 0.7317 H 0 0 0 0 0 0 -5.7452 7.0650 1.4121 H 0 0 0 0 0 0 -4.7869 4.8282 1.9367 H 0 0 0 0 0 0 -3.0203 3.1815 1.4784 H 0 0 0 0 0 0 -0.5273 6.3292 -0.1498 H 0 0 0 0 0 0 -2.2975 7.9661 0.3293 H 0 0 0 0 0 0 2.6523 1.0313 -0.4385 H 0 0 0 0 0 0 5.0755 1.2660 0.8049 H 0 0 0 0 0 0 7.0571 2.9002 0.5986 H 0 0 0 0 0 0 6.3400 5.1915 -0.5567 H 0 0 0 0 0 0 -1.9394 2.1199 -0.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03853720 > 15.499 > 9.43845e-05 > 1 > ZINC03853720-1086 $$$$ ZINC03853946 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.4544 3.7151 2.2742 C 0 0 0 0 0 0 -1.1390 3.0690 1.8908 C 0 0 0 0 0 0 -0.9615 1.6730 2.0664 C 0 0 0 0 0 0 0.2632 1.0545 1.7314 C 0 0 0 0 0 0 1.2790 1.8704 1.2076 C 0 0 0 0 0 0 1.1135 3.2321 1.0053 C 0 0 0 0 0 0 -0.0942 3.8634 1.3608 C 0 0 0 0 0 0 2.3772 3.7330 0.4546 C 0 0 0 0 0 0 2.7657 4.9613 0.0513 C 0 0 0 0 0 0 1.9344 6.1633 -0.0765 C 0 0 0 0 0 0 0.7332 6.1395 -0.8345 C 0 0 0 0 0 0 -0.0631 7.2992 -0.9715 C 0 0 0 0 0 0 0.3799 8.4731 -0.3433 C 0 0 0 0 0 0 1.5526 8.5069 0.3818 C 0 0 0 0 0 0 2.3599 7.3681 0.5320 C 0 0 0 0 0 0 1.7464 9.7567 0.8742 O 0 0 0 0 0 0 0.6520 10.5177 0.4314 C 0 0 0 0 0 0 -0.2002 9.6995 -0.3288 O 0 0 0 0 0 0 3.2751 2.5800 0.4106 C 0 0 0 0 0 0 4.4492 2.5390 0.0516 O 0 0 0 0 0 0 2.5786 1.5189 0.8386 N 0 0 0 0 0 0 -3.1604 3.6515 1.4459 H 0 0 0 0 0 0 -2.8936 3.2185 3.1400 H 0 0 0 0 0 0 -2.3153 4.7670 2.5261 H 0 0 0 0 0 0 -1.7637 1.0730 2.4717 H 0 0 0 0 0 0 0.4094 -0.0051 1.8811 H 0 0 0 0 0 0 -0.2218 4.9288 1.2497 H 0 0 0 0 0 0 3.7784 5.0715 -0.3134 H 0 0 0 0 0 0 0.4196 5.2229 -1.3137 H 0 0 0 0 0 0 -0.9793 7.2873 -1.5427 H 0 0 0 0 0 0 3.2752 7.4161 1.1031 H 0 0 0 0 0 0 0.1095 10.9130 1.2910 H 0 0 0 0 0 0 1.0075 11.3459 -0.1828 H 0 0 0 0 0 0 2.9526 0.5872 0.9119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03853946 > 32.8877 > 0.00011053 > 1 > ZINC03853946-1087 $$$$ ZINC03854317 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.6963 -3.3162 -3.7170 C 0 0 0 0 0 0 3.6359 -3.2325 -2.6465 C 0 0 0 0 0 0 3.1521 -2.1986 -2.1042 N 0 0 0 0 0 0 2.2213 -2.6779 -1.1970 C 0 0 0 0 0 0 1.4046 -1.9708 -0.3882 C 0 0 0 0 0 0 1.3080 -0.5012 -0.1906 C 0 0 0 0 0 0 0.0275 0.1075 -0.0374 C 0 0 0 0 0 0 -1.1737 -0.6431 -0.1218 C 0 0 0 0 0 0 -2.4281 -0.0235 0.0369 C 0 0 0 0 0 0 -2.5074 1.3584 0.2803 C 0 0 0 0 0 0 -1.3293 2.1216 0.3599 C 0 0 0 0 0 0 -0.0703 1.5061 0.1998 C 0 0 0 0 0 0 1.0906 2.2965 0.2774 C 0 0 0 0 0 0 2.3518 1.7058 0.1088 C 0 0 0 0 0 0 2.4623 0.3260 -0.1325 C 0 0 0 0 0 0 3.7145 -0.1847 -0.2919 O 0 0 0 0 0 0 2.2361 -4.1446 -1.2833 C 0 0 0 0 0 0 1.5563 -4.9489 -0.6478 O 0 0 0 0 0 0 3.1430 -4.4216 -2.2073 O 0 0 0 0 0 0 5.5645 -3.8607 -3.3459 H 0 0 0 0 0 0 4.3068 -3.8332 -4.5939 H 0 0 0 0 0 0 5.0147 -2.3173 -4.0163 H 0 0 0 0 0 0 0.7644 -2.5500 0.2626 H 0 0 0 0 0 0 -1.1641 -1.7039 -0.3177 H 0 0 0 0 0 0 -3.3320 -0.6117 -0.0304 H 0 0 0 0 0 0 -3.4700 1.8336 0.4023 H 0 0 0 0 0 0 -1.3974 3.1842 0.5428 H 0 0 0 0 0 0 1.0217 3.3587 0.4598 H 0 0 0 0 0 0 3.2425 2.3146 0.1620 H 0 0 0 0 0 0 3.6672 -0.9482 -0.8630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC03854317 > 17.1244 > 0.000149764 > 1 > ZINC03854317-1088 $$$$ ZINC03854317 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.3844 -3.3824 -3.6068 C 0 0 0 0 0 0 3.3967 -3.2600 -2.7085 C 0 0 0 0 0 0 3.4575 -2.5084 -1.5381 N 0 0 0 0 0 0 2.3348 -2.6483 -0.9856 C 0 0 0 0 0 0 1.9147 -2.0087 0.3214 C 0 0 0 0 0 0 1.5905 -0.5203 0.1819 C 0 0 0 0 0 0 0.2513 -0.0362 0.1205 C 0 0 0 0 0 0 -0.8725 -0.9014 0.1008 C 0 0 0 0 0 0 -2.1815 -0.3862 0.0448 C 0 0 0 0 0 0 -2.3943 1.0023 0.0063 C 0 0 0 0 0 0 -1.2937 1.8766 0.0159 C 0 0 0 0 0 0 0.0200 1.3663 0.0674 C 0 0 0 0 0 0 1.1012 2.2678 0.0630 C 0 0 0 0 0 0 2.4192 1.7863 0.0890 C 0 0 0 0 0 0 2.6645 0.4042 0.1331 C 0 0 0 0 0 0 3.9626 -0.0188 0.1092 O 0 0 0 0 0 0 1.4416 -3.5276 -1.7630 C 0 0 0 0 0 0 0.2935 -3.8749 -1.4853 O 0 0 0 0 0 0 2.1674 -3.8674 -2.8185 O 0 0 0 0 0 0 2.7344 -2.1167 1.0322 H 0 0 0 0 0 0 4.2591 -3.9858 -4.4940 H 0 0 0 0 0 0 5.3312 -2.8804 -3.4693 H 0 0 0 0 0 0 1.1042 -2.5741 0.7755 H 0 0 0 0 0 0 -0.7739 -1.9745 0.1119 H 0 0 0 0 0 0 -3.0249 -1.0615 0.0278 H 0 0 0 0 0 0 -3.3994 1.3963 -0.0364 H 0 0 0 0 0 0 -1.4637 2.9429 -0.0204 H 0 0 0 0 0 0 0.9272 3.3330 0.0247 H 0 0 0 0 0 0 3.2470 2.4800 0.0644 H 0 0 0 0 0 0 4.0786 -0.8356 -0.3637 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 2 2 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 20 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC03854317 > 15.8227 > 0.000155662 > 1 > ZINC03854317-1089 $$$$ ZINC03854337 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.0412 0.8795 1.0799 C 0 0 0 0 0 0 4.0743 -0.1773 0.6378 C 0 0 0 0 0 0 4.3662 -1.5754 0.6668 C 0 0 0 0 0 0 3.3329 -2.3535 0.2176 C 0 0 0 0 0 0 1.9652 -1.3903 -0.2565 S 0 0 0 0 0 0 2.8098 0.0810 0.1629 C 0 0 0 0 0 0 2.2130 1.3753 -0.0021 C 0 0 0 0 0 0 0.9614 1.8562 0.1778 C 0 0 0 0 0 0 -0.2094 1.2022 0.7354 C 0 0 0 0 0 0 -0.3446 0.0802 1.2137 O 0 0 0 0 0 0 -1.1821 2.1027 0.6792 N 0 0 0 0 0 0 -0.7400 3.3217 0.1796 N 0 0 0 0 0 0 0.5629 3.2166 -0.1390 C 0 0 0 0 0 0 1.2683 4.1063 -0.6167 O 0 0 0 0 0 0 -1.6211 4.4347 0.0495 C 0 0 0 0 0 0 -1.1543 5.7646 0.1767 C 0 0 0 0 0 0 -2.0463 6.8491 0.0680 C 0 0 0 0 0 0 -3.4146 6.6173 -0.1650 C 0 0 0 0 0 0 -3.8906 5.2988 -0.2894 C 0 0 0 0 0 0 -3.0000 4.2130 -0.1803 C 0 0 0 0 0 0 4.5886 1.5440 1.8162 H 0 0 0 0 0 0 5.9309 0.4449 1.5356 H 0 0 0 0 0 0 5.3677 1.4899 0.2378 H 0 0 0 0 0 0 5.3146 -1.9591 1.0144 H 0 0 0 0 0 0 3.2843 -3.4294 0.1384 H 0 0 0 0 0 0 2.9085 2.0859 -0.4261 H 0 0 0 0 0 0 -2.1177 2.0756 1.0491 H 0 0 0 0 0 0 -0.1095 5.9693 0.3624 H 0 0 0 0 0 0 -1.6777 7.8603 0.1638 H 0 0 0 0 0 0 -4.0975 7.4507 -0.2503 H 0 0 0 0 0 0 -4.9405 5.1208 -0.4731 H 0 0 0 0 0 0 -3.3892 3.2122 -0.2944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03854337 > 14.4323 > 9.1797e-05 > 1 > ZINC03854337-1090 $$$$ ZINC03855142 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.4720 2.7682 2.6847 C 0 0 0 0 0 0 4.3220 2.0291 2.3136 O 0 0 0 0 0 0 3.5777 2.4496 1.2743 C 0 0 0 0 0 0 3.8438 3.4546 0.6127 O 0 0 0 0 0 0 2.4003 1.5733 1.0056 C 0 0 0 0 0 0 2.1257 0.4256 1.7876 C 0 0 0 0 0 0 1.0049 -0.3798 1.5056 C 0 0 0 0 0 0 0.1456 -0.0607 0.4338 C 0 0 0 0 0 0 0.4061 1.0888 -0.3371 C 0 0 0 0 0 0 1.5264 1.8959 -0.0574 C 0 0 0 0 0 0 -1.0344 -0.8806 0.1385 C 0 0 0 0 0 0 -1.0790 -2.2156 -0.0565 C 0 0 0 0 0 0 -0.0248 -3.2283 -0.1762 C 0 0 0 0 0 0 1.3816 -3.1513 -0.1915 C 0 0 0 0 0 0 2.1159 -4.3506 -0.3382 C 0 0 0 0 0 0 1.4516 -5.5939 -0.4791 C 0 0 0 0 0 0 0.0404 -5.6569 -0.4870 C 0 0 0 0 0 0 -0.6623 -4.4497 -0.3375 C 0 0 0 0 0 0 -2.0415 -4.2350 -0.3502 N 0 0 0 0 0 0 -2.3413 -2.9367 -0.2119 C 0 0 0 0 0 0 -3.4841 -2.4859 -0.2156 O 0 0 0 0 0 0 6.1893 2.8089 1.8639 H 0 0 0 0 0 0 5.2047 3.7882 2.9641 H 0 0 0 0 0 0 5.9575 2.2968 3.5390 H 0 0 0 0 0 0 2.7667 0.1515 2.6130 H 0 0 0 0 0 0 0.8045 -1.2485 2.1167 H 0 0 0 0 0 0 -0.2514 1.3531 -1.1531 H 0 0 0 0 0 0 1.7122 2.7706 -0.6654 H 0 0 0 0 0 0 -1.9753 -0.3483 0.1793 H 0 0 0 0 0 0 1.8972 -2.2070 -0.1112 H 0 0 0 0 0 0 3.1959 -4.3158 -0.3505 H 0 0 0 0 0 0 2.0291 -6.4999 -0.5939 H 0 0 0 0 0 0 -0.4733 -6.5989 -0.6117 H 0 0 0 0 0 0 -2.7244 -4.9639 -0.4755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855142 > 22.8138 > 9.60513e-05 > 1 > ZINC03855142-1091 $$$$ ZINC03855143 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.9827 9.9862 0.6937 C 0 0 0 0 0 0 0.7959 8.5899 0.5481 O 0 0 0 0 0 0 -0.4541 8.0917 0.5314 C 0 0 0 0 0 0 -1.4635 8.7901 0.6439 O 0 0 0 0 0 0 -0.4915 6.6096 0.3661 C 0 0 0 0 0 0 -1.7393 5.9485 0.3254 C 0 0 0 0 0 0 -1.8063 4.5505 0.1651 C 0 0 0 0 0 0 -0.6303 3.7832 0.0395 C 0 0 0 0 0 0 0.6177 4.4403 0.0878 C 0 0 0 0 0 0 0.6888 5.8383 0.2464 C 0 0 0 0 0 0 -0.7549 2.3236 -0.1203 C 0 0 0 0 0 0 -0.0810 1.4727 -0.9275 C 0 0 0 0 0 0 -0.2206 0.0195 -0.9645 C 0 0 0 0 0 0 -1.0210 -0.8636 -0.2164 C 0 0 0 0 0 0 -0.9236 -2.2463 -0.4977 C 0 0 0 0 0 0 -0.0451 -2.7205 -1.5042 C 0 0 0 0 0 0 0.7513 -1.8202 -2.2478 C 0 0 0 0 0 0 0.6335 -0.4534 -1.9457 C 0 0 0 0 0 0 1.2870 0.6365 -2.5203 N 0 0 0 0 0 0 0.8965 1.7980 -1.9755 C 0 0 0 0 0 0 1.3061 2.8894 -2.3590 O 0 0 0 0 0 0 0.5615 10.3382 1.6363 H 0 0 0 0 0 0 2.0467 10.2217 0.6862 H 0 0 0 0 0 0 0.5071 10.5289 -0.1243 H 0 0 0 0 0 0 -2.6556 6.5154 0.4138 H 0 0 0 0 0 0 -2.7725 4.0683 0.1316 H 0 0 0 0 0 0 1.5344 3.8754 0.0050 H 0 0 0 0 0 0 1.6621 6.3062 0.2715 H 0 0 0 0 0 0 -1.4502 1.8756 0.5727 H 0 0 0 0 0 0 -1.6896 -0.5008 0.5502 H 0 0 0 0 0 0 -1.5259 -2.9485 0.0610 H 0 0 0 0 0 0 0.0156 -3.7804 -1.7056 H 0 0 0 0 0 0 1.4215 -2.1743 -3.0175 H 0 0 0 0 0 0 1.9471 0.5631 -3.2768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855143 > 25.4394 > 9.2423e-05 > 1 > ZINC03855143-1092 $$$$ ZINC03855426 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1947 0.1928 7.4866 C 0 0 0 0 0 0 -4.8497 0.6409 6.0835 C 0 0 0 0 0 0 -5.3268 1.8601 5.5747 C 0 0 0 0 0 0 -4.9752 2.2204 4.2632 C 0 0 0 0 0 0 -4.1593 1.3516 3.5061 C 0 0 0 0 0 0 -3.7168 1.6104 2.1222 C 0 0 0 0 0 0 -2.9373 0.7311 1.4451 C 0 0 0 0 0 0 -2.5219 -0.5325 2.0785 C 0 0 0 0 0 0 -2.9335 -0.7252 3.3436 N 0 0 0 0 0 0 -3.7352 0.1450 4.1070 C 0 0 0 0 0 0 -4.0766 -0.1967 5.3667 N 0 0 0 0 0 0 -1.8438 -1.3999 1.5288 O 0 0 0 0 0 0 -2.4619 0.9955 0.0191 C 0 0 0 0 0 0 -1.1631 1.7807 -0.0456 C 0 0 0 0 0 0 0.0733 1.1060 0.0287 C 0 0 0 0 0 0 1.2796 1.8308 -0.0267 C 0 0 0 0 0 0 1.2540 3.2330 -0.1565 C 0 0 0 0 0 0 0.0211 3.9100 -0.2296 C 0 0 0 0 0 0 -1.1854 3.1852 -0.1740 C 0 0 0 0 0 0 -4.1106 2.7726 1.5714 O 0 0 0 0 0 0 -6.1020 -0.4109 7.4742 H 0 0 0 0 0 0 -4.3890 -0.4076 7.9105 H 0 0 0 0 0 0 -5.3572 1.0495 8.1405 H 0 0 0 0 0 0 -5.9503 2.5076 6.1744 H 0 0 0 0 0 0 -5.3338 3.1532 3.8555 H 0 0 0 0 0 0 -2.6493 -1.5809 3.7885 H 0 0 0 0 0 0 -3.2338 1.5392 -0.5259 H 0 0 0 0 0 0 -2.3439 0.0559 -0.5228 H 0 0 0 0 0 0 0.0976 0.0298 0.1320 H 0 0 0 0 0 0 2.2238 1.3093 0.0312 H 0 0 0 0 0 0 2.1795 3.7884 -0.1991 H 0 0 0 0 0 0 0.0000 4.9854 -0.3277 H 0 0 0 0 0 0 -2.1290 3.7089 -0.2258 H 0 0 0 0 0 0 -4.5412 3.2886 2.2324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03855426 > -15.2231 > 0.000176669 > 1 > ZINC03855426-1093 $$$$ ZINC03855426 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1734 0.3164 7.5485 C 0 0 0 0 0 0 -4.9324 0.7052 6.1060 C 0 0 0 0 0 0 -5.7980 1.5821 5.4393 C 0 0 0 0 0 0 -5.5187 1.8967 4.1016 C 0 0 0 0 0 0 -4.3881 1.3243 3.4785 C 0 0 0 0 0 0 -4.0598 1.6030 2.1330 C 0 0 0 0 0 0 -2.9140 1.0051 1.5707 C 0 0 0 0 0 0 -2.1527 0.1495 2.3917 C 0 0 0 0 0 0 -2.4726 -0.1173 3.6632 N 0 0 0 0 0 0 -3.5591 0.4407 4.2288 C 0 0 0 0 0 0 -3.8583 0.1589 5.5173 N 0 0 0 0 0 0 -1.0263 -0.4409 1.9035 O 0 0 0 0 0 0 -2.5299 1.2411 0.1083 C 0 0 0 0 0 0 -1.1131 1.7625 -0.0669 C 0 0 0 0 0 0 -0.1928 1.0643 -0.8772 C 0 0 0 0 0 0 1.1265 1.5374 -1.0158 C 0 0 0 0 0 0 1.5291 2.7098 -0.3476 C 0 0 0 0 0 0 0.6113 3.4114 0.4577 C 0 0 0 0 0 0 -0.7080 2.9392 0.5968 C 0 0 0 0 0 0 -4.8327 2.4377 1.3666 O 0 0 0 0 0 0 -5.8452 -0.5403 7.5981 H 0 0 0 0 0 0 -4.2382 0.0458 8.0404 H 0 0 0 0 0 0 -5.6199 1.1409 8.1040 H 0 0 0 0 0 0 -6.6578 2.0033 5.9435 H 0 0 0 0 0 0 -6.1750 2.5714 3.5756 H 0 0 0 0 0 0 -0.6396 0.0951 1.2250 H 0 0 0 0 0 0 -3.2028 1.9449 -0.3806 H 0 0 0 0 0 0 -2.6501 0.2975 -0.4253 H 0 0 0 0 0 0 -0.4908 0.1639 -1.3963 H 0 0 0 0 0 0 1.8309 1.0014 -1.6359 H 0 0 0 0 0 0 2.5416 3.0722 -0.4539 H 0 0 0 0 0 0 0.9194 4.3114 0.9701 H 0 0 0 0 0 0 -1.4092 3.4782 1.2187 H 0 0 0 0 0 0 -5.6026 2.7757 1.7924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03855426 > -65.4928 > 0.000127934 > 1 > ZINC03855426-1094 $$$$ ZINC03855426 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1734 0.3164 7.5485 C 0 0 0 0 0 0 -4.9324 0.7052 6.1060 C 0 0 0 0 0 0 -5.7980 1.5821 5.4393 C 0 0 0 0 0 0 -5.5187 1.8967 4.1016 C 0 0 0 0 0 0 -4.3881 1.3243 3.4785 C 0 0 0 0 0 0 -4.0598 1.6030 2.1330 C 0 0 0 0 0 0 -2.9140 1.0051 1.5707 C 0 0 0 0 0 0 -2.1527 0.1495 2.3917 C 0 0 0 0 0 0 -2.4726 -0.1173 3.6632 N 0 0 0 0 0 0 -3.5591 0.4407 4.2288 C 0 0 0 0 0 0 -3.8583 0.1589 5.5173 N 0 0 0 0 0 0 -1.0263 -0.4409 1.9035 O 0 0 0 0 0 0 -2.5299 1.2411 0.1083 C 0 0 0 0 0 0 -1.1131 1.7625 -0.0669 C 0 0 0 0 0 0 -0.1928 1.0643 -0.8772 C 0 0 0 0 0 0 1.1265 1.5374 -1.0158 C 0 0 0 0 0 0 1.5291 2.7098 -0.3476 C 0 0 0 0 0 0 0.6113 3.4114 0.4577 C 0 0 0 0 0 0 -0.7080 2.9392 0.5968 C 0 0 0 0 0 0 -4.8327 2.4377 1.3666 O 0 0 0 0 0 0 -5.8452 -0.5403 7.5981 H 0 0 0 0 0 0 -4.2382 0.0458 8.0404 H 0 0 0 0 0 0 -5.6199 1.1409 8.1040 H 0 0 0 0 0 0 -6.6578 2.0033 5.9435 H 0 0 0 0 0 0 -6.1750 2.5714 3.5756 H 0 0 0 0 0 0 -0.6396 0.0951 1.2250 H 0 0 0 0 0 0 -3.2028 1.9449 -0.3806 H 0 0 0 0 0 0 -2.6501 0.2975 -0.4253 H 0 0 0 0 0 0 -0.4908 0.1639 -1.3963 H 0 0 0 0 0 0 1.8309 1.0014 -1.6359 H 0 0 0 0 0 0 2.5416 3.0722 -0.4539 H 0 0 0 0 0 0 0.9194 4.3114 0.9701 H 0 0 0 0 0 0 -1.4092 3.4782 1.2187 H 0 0 0 0 0 0 -5.6026 2.7757 1.7924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03855426 > -65.4928 > 0.000127934 > 1 > ZINC03855426-1095 $$$$ ZINC03855542 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5617 1.0301 -0.1337 C 0 0 0 0 0 0 1.2064 1.6981 -0.0340 C 0 0 0 0 0 0 1.1123 3.0654 0.2906 C 0 0 0 0 0 0 -0.1489 3.6834 0.3793 C 0 0 0 0 0 0 -1.3315 2.9427 0.1553 C 0 0 0 0 0 0 -1.2340 1.5724 -0.1876 C 0 0 0 0 0 0 0.0326 0.9568 -0.2759 C 0 0 0 0 0 0 -2.4833 0.7541 -0.4586 C 0 0 0 0 0 0 -2.5833 3.5657 0.2159 N 0 0 0 0 0 0 -3.0606 3.9672 1.3271 C 0 0 0 0 0 0 -4.3831 4.6271 1.3071 C 0 0 0 0 0 0 -5.3595 4.9810 0.3343 C 0 0 0 0 0 0 -6.4142 5.5853 0.8923 N 0 0 0 0 0 0 -6.1332 5.6289 2.2175 N 0 0 0 0 0 0 -6.7719 6.0409 2.8836 H 0 0 0 0 0 0 -4.9113 5.0534 2.4741 C 0 0 0 0 0 0 -4.2708 4.9013 3.6911 N 0 0 0 0 0 0 -4.6973 5.2319 4.5426 H 0 0 0 0 0 0 -3.0232 4.2767 3.6973 C 0 0 0 0 0 0 -2.4206 3.8272 2.6304 N 0 0 0 0 0 0 2.9245 1.0692 -1.1609 H 0 0 0 0 0 0 3.2897 1.5268 0.5082 H 0 0 0 0 0 0 2.5022 -0.0149 0.1716 H 0 0 0 0 0 0 2.0034 3.6481 0.4709 H 0 0 0 0 0 0 -0.2102 4.7329 0.6257 H 0 0 0 0 0 0 0.1047 -0.0896 -0.5332 H 0 0 0 0 0 0 -3.1178 0.7361 0.4276 H 0 0 0 0 0 0 -3.0505 1.1961 -1.2781 H 0 0 0 0 0 0 -2.2417 -0.2740 -0.7269 H 0 0 0 0 0 0 -5.3355 4.8209 -0.7340 H 0 0 0 0 0 0 -2.5676 4.1845 4.6847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M END > ZINC03855542 > 5.37496 > 0.000119359 > 1 > ZINC03855542-1096 $$$$ ZINC03856080 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -8.3450 6.9018 0.0445 C 0 0 0 0 0 0 -7.0745 6.0774 0.0434 C 0 0 0 0 0 0 -7.0192 4.8627 -0.6683 C 0 0 0 0 0 0 -5.8380 4.0954 -0.6669 C 0 0 0 0 0 0 -4.6942 4.5344 0.0415 C 0 0 0 0 0 0 -4.7639 5.7487 0.7650 C 0 0 0 0 0 0 -5.9450 6.5163 0.7626 C 0 0 0 0 0 0 -3.4582 3.6964 0.0413 C 0 0 0 0 0 0 -2.0601 4.3065 0.0066 C 0 0 0 0 0 0 -1.0612 3.4118 0.0003 N 0 0 0 0 0 0 -1.2218 2.0288 0.0136 C 0 0 0 0 0 0 -2.4188 1.5095 0.0326 N 0 0 0 0 0 0 -3.5868 2.4152 0.0412 N 0 0 0 0 0 0 -0.0369 1.1689 0.0048 C 0 0 0 0 0 0 0.1111 -0.1913 0.0142 C 0 0 0 0 0 0 1.5115 -0.4454 -0.0025 C 0 0 0 0 0 0 2.1164 0.7797 -0.0209 C 0 0 0 0 0 0 1.1868 1.7758 -0.0166 O 0 0 0 0 0 0 -1.8415 5.5175 -0.0209 O 0 0 0 0 0 0 -8.9855 6.6041 0.8750 H 0 0 0 0 0 0 -8.1202 7.9639 0.1468 H 0 0 0 0 0 0 -8.8996 6.7643 -0.8841 H 0 0 0 0 0 0 -7.8816 4.5111 -1.2162 H 0 0 0 0 0 0 -5.8134 3.1634 -1.2144 H 0 0 0 0 0 0 -3.9145 6.1038 1.3305 H 0 0 0 0 0 0 -5.9784 7.4425 1.3181 H 0 0 0 0 0 0 -0.6983 -0.9075 0.0310 H 0 0 0 0 0 0 2.0124 -1.4031 -0.0013 H 0 0 0 0 0 0 3.1467 1.1071 -0.0375 H 0 0 0 0 0 0 -0.1240 3.7751 -0.0229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 19 2 0 0 0 10 30 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 M END > ZINC03856080 > 50.5248 > 9.13957e-05 > 1 > ZINC03856080-1097 $$$$ ZINC03856405 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9822 -2.1687 0.0694 C 0 0 0 0 0 0 1.1568 -0.6709 -0.0458 C 0 0 0 0 0 0 2.2951 -0.0707 0.0879 N 0 0 0 0 0 0 2.3544 1.3280 -0.0416 C 0 0 0 0 0 0 1.2171 2.0366 -0.2783 C 0 0 0 0 0 0 -0.0699 1.3572 -0.4376 C 0 0 0 0 0 0 -0.0229 0.0180 -0.3104 N 0 0 0 0 0 0 -1.1325 1.9270 -0.6676 O 0 0 0 0 0 0 3.6725 1.9736 0.1717 C 0 0 0 0 0 0 4.8669 1.2787 -0.1142 C 0 0 0 0 0 0 6.1168 1.9065 0.0745 C 0 0 0 0 0 0 6.0960 3.2347 0.5491 C 0 0 0 0 0 0 4.9701 3.9218 0.8221 N 0 0 0 0 0 0 3.7902 3.3009 0.6360 C 0 0 0 0 0 0 7.3829 1.2047 -0.2121 C 0 0 0 0 0 0 7.5469 -0.1590 0.1245 C 0 0 0 0 0 0 8.7535 -0.8324 -0.1474 C 0 0 0 0 0 0 9.8179 -0.1496 -0.7635 C 0 0 0 0 0 0 9.6707 1.2068 -1.1054 C 0 0 0 0 0 0 8.4626 1.8765 -0.8308 C 0 0 0 0 0 0 1.5942 -2.6727 -0.6790 H 0 0 0 0 0 0 1.3045 -2.5055 1.0549 H 0 0 0 0 0 0 -0.0550 -2.4721 -0.0746 H 0 0 0 0 0 0 1.2307 3.1124 -0.3669 H 0 0 0 0 0 0 -0.8911 -0.4803 -0.4116 H 0 0 0 0 0 0 4.8280 0.2669 -0.4897 H 0 0 0 0 0 0 7.0184 3.7698 0.7211 H 0 0 0 0 0 0 2.9180 3.8893 0.8785 H 0 0 0 0 0 0 6.7461 -0.7006 0.6068 H 0 0 0 0 0 0 8.8622 -1.8735 0.1196 H 0 0 0 0 0 0 10.7444 -0.6647 -0.9730 H 0 0 0 0 0 0 10.4843 1.7352 -1.5808 H 0 0 0 0 0 0 8.3699 2.9159 -1.1109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03856405 > -21.2481 > 5.36043e-05 > 1 > ZINC03856405-1098 $$$$ ZINC03856407 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.0894 1.8243 0.4819 C 0 0 0 0 0 0 4.7655 1.1632 0.1699 C 0 0 0 0 0 0 3.6242 1.7638 0.2712 N 0 0 0 0 0 0 2.4474 1.0634 -0.0464 C 0 0 0 0 0 0 2.5164 -0.2405 -0.4296 C 0 0 0 0 0 0 3.8082 -0.9184 -0.5526 C 0 0 0 0 0 0 4.8768 -0.1619 -0.2403 N 0 0 0 0 0 0 3.9496 -2.0851 -0.9071 O 0 0 0 0 0 0 1.1612 1.7791 0.1365 C 0 0 0 0 0 0 1.0939 3.1819 -0.0026 C 0 0 0 0 0 0 -0.1408 3.8500 0.1555 C 0 0 0 0 0 0 -1.2662 3.0510 0.4436 C 0 0 0 0 0 0 -1.2276 1.7116 0.5752 N 0 0 0 0 0 0 -0.0396 1.0968 0.4250 C 0 0 0 0 0 0 -0.2647 5.3018 0.0161 C 0 0 0 0 0 0 -1.3882 6.0506 -0.2374 C 0 0 0 0 0 0 -1.1275 7.4510 -0.2957 C 0 0 0 0 0 0 0.1909 7.7553 -0.0830 C 0 0 0 0 0 0 1.1434 6.3252 0.1946 S 0 0 0 0 0 0 6.2315 2.6930 -0.1613 H 0 0 0 0 0 0 6.0998 2.1635 1.5180 H 0 0 0 0 0 0 6.9304 1.1464 0.3342 H 0 0 0 0 0 0 1.6280 -0.8071 -0.6643 H 0 0 0 0 0 0 5.7808 -0.5979 -0.3113 H 0 0 0 0 0 0 1.9882 3.7369 -0.2421 H 0 0 0 0 0 0 -2.2400 3.4984 0.5774 H 0 0 0 0 0 0 -0.0584 0.0244 0.5494 H 0 0 0 0 0 0 -2.3818 5.6536 -0.3872 H 0 0 0 0 0 0 -1.9070 8.1742 -0.4889 H 0 0 0 0 0 0 0.6630 8.7271 -0.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC03856407 > -29.2717 > 0.000121581 > 1 > ZINC03856407-1099 $$$$ ZINC03856529 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.3809 5.3054 0.3176 C 0 0 0 0 0 0 -0.4071 4.1654 0.1054 C 0 0 0 0 0 0 -0.8917 2.8366 -0.2074 C 0 0 0 0 0 0 -0.0196 1.8312 -0.3655 C 0 0 0 0 0 0 1.3687 2.0669 -0.2242 C 0 0 0 0 0 0 1.8339 3.3335 0.0159 N 0 0 0 0 0 0 0.9204 4.3742 0.1995 C 0 0 0 0 0 0 3.2785 3.6704 0.0250 C 0 0 0 0 0 0 3.8313 3.5129 1.3733 N 0 0 0 0 0 0 3.8528 4.4962 2.3038 C 0 0 0 0 0 0 3.3724 5.6213 2.1993 O 0 0 0 0 0 0 4.5338 3.9297 3.4935 C 0 0 0 0 0 0 4.8248 4.5104 4.7386 C 0 0 0 0 0 0 5.4918 3.6934 5.6836 C 0 0 0 0 0 0 5.8413 2.3520 5.3711 C 0 0 0 0 0 0 5.5322 1.7954 4.1062 C 0 0 0 0 0 0 4.8723 2.6326 3.1917 C 0 0 0 0 0 0 4.4052 2.3717 1.8106 C 0 0 0 0 0 0 4.4685 1.3080 1.1894 O 0 0 0 0 0 0 -1.4968 5.8842 -0.5997 H 0 0 0 0 0 0 -2.3644 4.9337 0.6085 H 0 0 0 0 0 0 -1.0356 5.9785 1.1040 H 0 0 0 0 0 0 -1.9533 2.6552 -0.3152 H 0 0 0 0 0 0 -0.3674 0.8335 -0.5967 H 0 0 0 0 0 0 1.8130 0.0984 -0.5926 H 0 0 0 0 0 0 1.3468 5.3412 0.4325 H 0 0 0 0 0 0 3.8156 3.0550 -0.6983 H 0 0 0 0 0 0 3.4280 4.6970 -0.3174 H 0 0 0 0 0 0 4.5534 5.5331 4.9634 H 0 0 0 0 0 0 5.7400 4.0955 6.6565 H 0 0 0 0 0 0 6.3516 1.7499 6.1107 H 0 0 0 0 0 0 5.7942 0.7761 3.8573 H 0 0 0 0 0 0 2.1895 1.0037 -0.3431 N 0 3 0 0 0 0 3.1609 1.0205 -0.0185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 33 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 25 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03856529 > 43.1073 > 6.07656e-05 > 1 > ZINC03856529-1100 $$$$ ZINC03857135 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.6112 -6.2157 1.0612 C 0 0 0 0 0 0 -1.3609 -4.8175 0.5704 C 0 0 0 0 0 0 0.0115 -4.3383 0.2664 C 0 0 0 0 0 0 1.1059 -5.2348 0.2415 C 0 0 0 0 0 0 2.3795 -4.7961 -0.1636 C 0 0 0 0 0 0 2.5619 -3.4648 -0.5738 C 0 0 0 0 0 0 1.4804 -2.5648 -0.5456 C 0 0 0 0 0 0 0.2057 -2.9715 -0.0773 C 0 0 0 0 0 0 -1.0040 -2.0573 0.0062 C 0 0 0 0 0 0 -1.0161 -0.7612 0.0775 N 0 0 0 0 0 0 0.1279 0.0033 0.3098 C 0 0 0 0 0 0 0.5090 0.9744 -0.6521 C 0 0 0 0 0 0 1.6486 1.7864 -0.4524 C 0 0 0 0 0 0 2.3778 1.6101 0.7335 C 0 0 0 0 0 0 2.0015 0.6845 1.6840 C 0 0 0 0 0 0 0.8734 -0.1328 1.5101 C 0 0 0 0 0 0 2.8685 0.7260 2.7275 O 0 0 0 0 0 0 3.8090 1.7180 2.4052 C 0 0 0 0 0 0 3.4932 2.2615 1.1490 O 0 0 0 0 0 0 -2.2081 -2.7553 0.0039 N 0 0 0 0 0 0 -3.0399 -2.1881 -0.0720 H 0 0 0 0 0 0 -2.3756 -4.0326 0.3980 N 0 0 0 0 0 0 -1.0710 -6.4016 1.9895 H 0 0 0 0 0 0 -2.6709 -6.3858 1.2560 H 0 0 0 0 0 0 -1.2920 -6.9503 0.3222 H 0 0 0 0 0 0 0.9791 -6.2730 0.5088 H 0 0 0 0 0 0 3.2095 -5.4877 -0.1866 H 0 0 0 0 0 0 3.5312 -3.1303 -0.9149 H 0 0 0 0 0 0 1.6541 -1.5588 -0.8911 H 0 0 0 0 0 0 -0.0751 1.0931 -1.5532 H 0 0 0 0 0 0 1.9479 2.5219 -1.1837 H 0 0 0 0 0 0 0.5924 -0.8463 2.2704 H 0 0 0 0 0 0 4.8071 1.2797 2.3743 H 0 0 0 0 0 0 3.7831 2.5044 3.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03857135 > 41.2061 > 0.000118208 > 1 > ZINC03857135-1101 $$$$ ZINC03857153 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7456 3.6317 0.4496 C 0 0 0 0 0 0 1.3819 3.0345 0.2434 C 0 0 0 0 0 0 0.2495 3.8490 -0.2662 C 0 0 0 0 0 0 0.4590 5.1606 -0.7538 C 0 0 0 0 0 0 -0.5960 5.8809 -1.3426 C 0 0 0 0 0 0 -1.8612 5.2841 -1.4738 C 0 0 0 0 0 0 -2.0800 3.9825 -0.9858 C 0 0 0 0 0 0 -1.0472 3.2667 -0.3297 C 0 0 0 0 0 0 -1.2089 1.8708 0.2464 C 0 0 0 0 0 0 -2.3085 1.2834 0.6086 N 0 0 0 0 0 0 -3.5325 1.9459 0.7155 C 0 0 0 0 0 0 -4.6215 1.5040 -0.0641 C 0 0 0 0 0 0 -5.8731 2.1420 0.0364 C 0 0 0 0 0 0 -6.0474 3.2169 0.9289 C 0 0 0 0 0 0 -4.9736 3.6479 1.7294 C 0 0 0 0 0 0 -3.7211 3.0084 1.6307 C 0 0 0 0 0 0 -5.1556 4.6842 2.5971 O 0 0 0 0 0 0 0.0025 1.1988 0.3796 N 0 0 0 0 0 0 -0.0651 0.2234 0.6319 H 0 0 0 0 0 0 1.2123 1.7781 0.5039 N 0 0 0 0 0 0 3.1567 3.9965 -0.4915 H 0 0 0 0 0 0 2.7009 4.4631 1.1530 H 0 0 0 0 0 0 3.4456 2.8974 0.8502 H 0 0 0 0 0 0 1.4339 5.6218 -0.7055 H 0 0 0 0 0 0 -0.4275 6.8795 -1.7196 H 0 0 0 0 0 0 -2.6673 5.8213 -1.9532 H 0 0 0 0 0 0 -3.0572 3.5504 -1.1285 H 0 0 0 0 0 0 -4.4954 0.6761 -0.7471 H 0 0 0 0 0 0 -6.7012 1.8044 -0.5688 H 0 0 0 0 0 0 -7.0077 3.7059 1.0063 H 0 0 0 0 0 0 -2.8951 3.3304 2.2472 H 0 0 0 0 0 0 -4.3866 4.8832 3.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC03857153 > 28.8774 > 8.28218e-05 > 1 > ZINC03857153-1102 $$$$ ZINC03857214 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0989 0.0878 7.4445 C 0 0 0 0 0 0 -0.6999 -0.7711 6.6677 C 0 0 0 0 0 0 -1.1385 -0.3655 5.3923 C 0 0 0 0 0 0 -0.7775 0.8999 4.8722 C 0 0 0 0 0 0 0.0155 1.7615 5.6708 C 0 0 0 0 0 0 0.4534 1.3550 6.9464 C 0 0 0 0 0 0 -1.2539 1.2814 3.5786 N 0 0 0 0 0 0 -0.6212 2.1080 2.7315 C 0 0 0 0 0 0 0.4984 2.6224 2.8228 O 0 0 0 0 0 0 -1.4203 2.2366 1.4524 C 0 0 2 0 0 0 -1.7805 3.2622 1.3617 H 0 0 0 0 0 0 -2.5618 1.3414 1.9009 C 0 0 0 0 0 0 -2.4189 0.8014 3.0593 N 0 0 0 0 0 0 -3.6599 1.2073 1.0749 N 0 0 0 0 0 0 -0.6692 1.8210 0.1715 C 0 0 0 0 0 0 -1.0201 0.9267 -0.7748 C 0 0 0 0 0 0 -0.1927 0.5768 -1.9984 C 0 0 0 0 0 0 0.1593 1.7988 -2.8685 C 0 0 0 0 0 0 1.2685 2.6984 -2.2934 C 0 0 0 0 0 0 0.8946 3.4224 -0.9883 C 0 0 0 0 0 0 0.4325 -0.2222 8.4251 H 0 0 0 0 0 0 -0.9806 -1.7412 7.0525 H 0 0 0 0 0 0 -1.7552 -1.0387 4.8146 H 0 0 0 0 0 0 0.2910 2.7470 5.3265 H 0 0 0 0 0 0 1.0576 2.0192 7.5479 H 0 0 0 0 0 0 -3.8460 1.7212 0.2263 H 0 0 0 0 0 0 -4.4611 0.6584 1.3658 H 0 0 0 0 0 0 -1.9603 0.3968 -0.7034 H 0 0 0 0 0 0 -0.7848 -0.1172 -2.5985 H 0 0 0 0 0 0 0.7009 0.0225 -1.7066 H 0 0 0 0 0 0 -0.7376 2.3851 -3.0776 H 0 0 0 0 0 0 0.4961 1.4339 -3.8411 H 0 0 0 0 0 0 1.5168 3.4520 -3.0435 H 0 0 0 0 0 0 2.1819 2.1164 -2.1577 H 0 0 0 0 0 0 0.0173 4.0576 -1.1229 H 0 0 0 0 0 0 1.7154 4.0828 -0.7039 H 0 0 0 0 0 0 0.6752 2.4660 0.1136 N 0 3 0 0 0 0 1.3826 1.7480 0.0490 H 0 0 0 0 0 0 0.8396 2.9303 1.0063 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 13 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 12 1 0 0 0 10 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 37 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 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 20 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03857214 > 10_S_8_12_15_11 > 37.6255 > 0.000139659 > 1 > 10_S_8_12_15_11 > 10_S_8_12_15_11 > ZINC03857214-1103 $$$$ ZINC03857642 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.6484 -4.5518 0.3476 C 0 0 0 0 0 0 2.5691 -3.0405 0.2871 C 0 0 0 0 0 0 2.5749 -2.3802 -0.9585 C 0 0 0 0 0 0 2.5076 -0.9747 -1.0141 C 0 0 0 0 0 0 2.4255 -0.2194 0.1745 C 0 0 0 0 0 0 2.4380 -0.8811 1.4204 C 0 0 0 0 0 0 2.5053 -2.2865 1.4767 C 0 0 0 0 0 0 2.3546 1.1714 0.1189 N 0 0 0 0 0 0 1.2225 1.7654 0.0647 C 0 0 0 0 0 0 -0.1140 1.0911 0.0537 C 0 0 0 0 0 0 -1.2634 1.8061 -0.0055 C 0 0 0 0 0 0 -1.2508 3.1984 -0.0588 N 0 0 0 0 0 0 -2.1033 3.7378 -0.1031 H 0 0 0 0 0 0 -0.0505 3.9007 -0.0526 C 0 0 0 0 0 0 1.0840 3.2037 0.0055 N 0 0 0 0 0 0 2.1168 4.0839 0.0002 N 0 0 0 0 0 0 1.4859 5.2583 -0.0625 C 0 0 0 0 0 0 0.1163 5.2111 -0.0985 N 0 0 0 0 0 0 -2.6335 1.1594 -0.0185 C 0 0 0 0 0 0 3.6899 -4.8714 0.3910 H 0 0 0 0 0 0 2.1343 -4.9342 1.2298 H 0 0 0 0 0 0 2.1870 -5.0020 -0.5318 H 0 0 0 0 0 0 2.6373 -2.9464 -1.8764 H 0 0 0 0 0 0 2.5207 -0.4764 -1.9727 H 0 0 0 0 0 0 2.3975 -0.3106 2.3370 H 0 0 0 0 0 0 2.5139 -2.7804 2.4374 H 0 0 0 0 0 0 -0.1270 0.0117 0.0949 H 0 0 0 0 0 0 2.0345 6.1890 -0.0832 H 0 0 0 0 0 0 -2.7792 0.5645 0.8841 H 0 0 0 0 0 0 -3.4356 1.8967 -0.0690 H 0 0 0 0 0 0 -2.7305 0.4967 -0.8795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03857642 > 17.8306 > 0.000153352 > 1 > ZINC03857642-1104 $$$$ ZINC03857742 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1735 -2.8805 -2.6061 C 0 0 0 0 0 0 -0.1076 -2.1519 -1.2800 C 0 0 0 0 0 0 -0.0713 -2.8788 -0.0739 C 0 0 0 0 0 0 -0.0197 -2.1990 1.1571 C 0 0 0 0 0 0 0.0081 -0.7888 1.1961 C 0 0 0 0 0 0 -0.0547 -0.0564 -0.0152 C 0 0 0 0 0 0 -0.1049 -0.7428 -1.2466 C 0 0 0 0 0 0 -0.0686 1.4620 -0.0036 C 0 0 0 0 0 0 0.0710 -0.1413 2.4307 N 0 0 0 0 0 0 1.1779 0.1539 2.9977 C 0 0 0 0 0 0 2.5341 -0.1304 2.4309 C 0 0 0 0 0 0 3.0516 -0.7036 1.3008 C 0 0 0 0 0 0 4.4294 -0.6331 1.4235 N 0 0 0 0 0 0 5.0877 -0.9801 0.7376 H 0 0 0 0 0 0 4.8418 -0.0440 2.5711 N 0 0 0 0 0 0 3.6920 0.2446 3.1494 C 0 0 0 0 0 0 3.5390 0.8495 4.3280 N 0 0 0 0 0 0 4.4041 1.0878 4.7861 H 0 0 0 0 0 0 2.2854 1.1230 4.8678 C 0 0 0 0 0 0 1.1591 0.8203 4.2876 N 0 0 0 0 0 0 -1.2127 -3.0222 -2.9039 H 0 0 0 0 0 0 0.3336 -2.3138 -3.3874 H 0 0 0 0 0 0 0.3009 -3.8599 -2.5383 H 0 0 0 0 0 0 -0.0917 -3.9588 -0.0843 H 0 0 0 0 0 0 0.0013 -2.7619 2.0791 H 0 0 0 0 0 0 -0.1518 -0.1854 -2.1709 H 0 0 0 0 0 0 0.8894 1.8461 0.3462 H 0 0 0 0 0 0 -0.2612 1.8704 -0.9954 H 0 0 0 0 0 0 -0.8478 1.8258 0.6672 H 0 0 0 0 0 0 2.5687 -1.1441 0.4406 H 0 0 0 0 0 0 2.3087 1.6227 5.8376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M END > ZINC03857742 > -16.8563 > 9.18474e-05 > 1 > ZINC03857742-1105 $$$$ ZINC03857828 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.9057 1.3014 0.0683 C 0 0 0 0 0 0 1.5487 1.8077 0.5358 C 0 0 0 0 0 0 0.9204 1.1931 1.6258 C 0 0 0 0 0 0 -0.2725 1.5897 2.0813 N 0 0 0 0 0 0 -0.8624 2.5923 1.4524 C 0 0 0 0 0 0 -0.3506 3.2615 0.4305 N 0 0 0 0 0 0 0.8488 2.8875 -0.0585 C 0 0 0 0 0 0 1.3621 3.6712 -1.2314 C 0 0 0 0 0 0 2.4353 3.4760 -1.8049 O 0 0 0 0 0 0 0.4687 4.7979 -1.7453 C 0 0 0 0 0 0 -2.0839 3.0301 1.9609 N 0 0 0 0 0 0 -3.1526 2.5946 1.3817 C 0 0 0 0 0 0 -4.4362 2.9475 1.7851 N 0 0 0 0 0 0 -4.5942 3.5637 2.5664 H 0 0 0 0 0 0 -5.4975 2.4473 1.1286 C 0 0 0 0 0 0 -6.8562 2.6938 1.3985 C 0 0 0 0 0 0 -7.8263 2.0653 0.5844 C 0 0 0 0 0 0 -7.4379 1.2094 -0.4754 C 0 0 0 0 0 0 -6.0708 0.9685 -0.7378 C 0 0 0 0 0 0 -5.1250 1.6032 0.0832 C 0 0 0 0 0 0 -3.3942 1.4670 -0.0367 S 0 0 0 0 0 0 2.8552 0.9627 -0.9673 H 0 0 0 0 0 0 3.6568 2.0890 0.1396 H 0 0 0 0 0 0 3.2478 0.4619 0.6746 H 0 0 0 0 0 0 1.3815 0.3663 2.1457 H 0 0 0 0 0 0 0.3022 5.5280 -0.9540 H 0 0 0 0 0 0 0.9307 5.2967 -2.5959 H 0 0 0 0 0 0 -0.4958 4.3946 -2.0519 H 0 0 0 0 0 0 -7.1599 3.3449 2.2051 H 0 0 0 0 0 0 -8.8761 2.2394 0.7729 H 0 0 0 0 0 0 -8.1920 0.7363 -1.0882 H 0 0 0 0 0 0 -5.7589 0.3181 -1.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC03857828 > -63.1657 > 0.000169155 > 1 > ZINC03857828-1106 $$$$ ZINC03858006 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.9538 0.7831 0.5139 C 0 0 0 0 0 0 -3.6859 1.6468 0.5865 C 0 0 1 0 0 0 -3.5275 1.9026 1.6364 H 0 0 0 0 0 0 -2.4436 0.8711 0.1025 C 0 0 0 0 0 0 -1.2213 1.7719 -0.0130 C 0 0 0 0 0 0 -1.2872 3.1191 -0.1197 C 0 0 0 0 0 0 0.0049 3.8453 -0.2023 C 0 0 0 0 0 0 1.1443 3.2564 -0.1782 N 0 0 0 0 0 0 1.1942 1.8529 -0.0657 C 0 0 0 0 0 0 2.2625 1.1269 -0.0212 N 0 0 0 0 0 0 3.5134 1.7439 -0.1097 C 0 0 0 0 0 0 3.9709 2.3084 -1.3227 C 0 0 0 0 0 0 5.2469 2.9007 -1.3939 C 0 0 0 0 0 0 6.0773 2.9222 -0.2583 C 0 0 0 0 0 0 5.6343 2.3483 0.9477 C 0 0 0 0 0 0 4.3582 1.7562 1.0201 C 0 0 0 0 0 0 7.3039 3.4905 -0.3271 F 0 0 0 0 0 0 0.0106 1.1259 0.0149 N 0 0 0 0 0 0 0.0499 0.1209 0.0995 H 0 0 0 0 0 0 -2.5874 3.8246 -0.1522 C 0 0 0 0 0 0 -2.7014 5.0494 -0.1751 O 0 0 0 0 0 0 -3.8575 2.9682 -0.1901 C 0 0 0 0 0 0 -4.8444 -0.1292 1.1017 H 0 0 0 0 0 0 -5.8189 1.3204 0.9046 H 0 0 0 0 0 0 -5.1818 0.4915 -0.5121 H 0 0 0 0 0 0 -2.6376 0.4463 -0.8839 H 0 0 0 0 0 0 -2.2356 0.0344 0.7715 H 0 0 0 0 0 0 -0.0689 4.9327 -0.2876 H 0 0 0 0 0 0 3.3390 2.2938 -2.1983 H 0 0 0 0 0 0 5.5916 3.3385 -2.3182 H 0 0 0 0 0 0 6.2764 2.3627 1.8151 H 0 0 0 0 0 0 4.0252 1.3144 1.9475 H 0 0 0 0 0 0 -4.1024 2.7686 -1.2333 H 0 0 0 0 0 0 -4.6828 3.5476 0.2248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03858006 > 2_S_22_4_1_3 > 8.64574 > 7.43473e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03858006-1107 $$$$ ZINC03858007 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6014 11.8650 -0.0585 C 0 0 0 0 0 0 -3.7034 10.3422 0.1131 C 0 0 2 0 0 0 -3.8986 10.1474 1.1699 H 0 0 0 0 0 0 -2.3795 9.6409 -0.2540 C 0 0 0 0 0 0 -2.5264 8.1253 -0.2740 C 0 0 0 0 0 0 -3.7123 7.4863 -0.4007 C 0 0 0 0 0 0 -3.6755 6.0025 -0.3801 C 0 0 0 0 0 0 -2.5915 5.3286 -0.2519 N 0 0 0 0 0 0 -1.3657 6.0105 -0.1201 C 0 0 0 0 0 0 -0.2011 5.4689 0.0238 N 0 0 0 0 0 0 -0.0911 4.0757 0.0363 C 0 0 0 0 0 0 -0.2792 3.3125 -1.1391 C 0 0 0 0 0 0 -0.1361 1.9116 -1.1070 C 0 0 0 0 0 0 0.2070 1.2665 0.0954 C 0 0 0 0 0 0 0.4109 2.0215 1.2651 C 0 0 0 0 0 0 0.2675 3.4225 1.2342 C 0 0 0 0 0 0 0.3455 -0.0797 0.1258 F 0 0 0 0 0 0 -1.3466 7.4016 -0.1335 N 0 0 0 0 0 0 -0.4672 7.8872 -0.0347 H 0 0 0 0 0 0 -4.9778 8.2379 -0.5524 C 0 0 0 0 0 0 -6.0873 7.7083 -0.5984 O 0 0 0 0 0 0 -4.8851 9.7612 -0.6897 C 0 0 0 0 0 0 -4.5237 12.3586 0.2506 H 0 0 0 0 0 0 -2.7929 12.2774 0.5464 H 0 0 0 0 0 0 -3.4119 12.1394 -1.0970 H 0 0 0 0 0 0 -1.5902 9.9357 0.4396 H 0 0 0 0 0 0 -2.0603 9.9569 -1.2487 H 0 0 0 0 0 0 -4.6432 5.5043 -0.4833 H 0 0 0 0 0 0 -0.5412 3.8017 -2.0655 H 0 0 0 0 0 0 -0.2881 1.3295 -2.0031 H 0 0 0 0 0 0 0.6787 1.5230 2.1842 H 0 0 0 0 0 0 0.4287 3.9968 2.1344 H 0 0 0 0 0 0 -4.7824 10.0020 -1.7479 H 0 0 0 0 0 0 -5.8247 10.2008 -0.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03858007 > 2_R_22_4_1_3 > 8.64574 > 0.000165793 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03858007-1108 $$$$ ZINC03858064 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.7228 7.0467 -2.7235 C 0 0 0 0 0 0 -3.0654 6.7467 -1.3923 C 0 0 0 0 0 0 -3.6544 7.1988 -0.1937 C 0 0 0 0 0 0 -3.0328 6.9327 1.0414 C 0 0 0 0 0 0 -1.8254 6.2095 1.0830 C 0 0 0 0 0 0 -1.2376 5.7417 -0.1107 C 0 0 0 0 0 0 -1.8548 6.0249 -1.3482 C 0 0 0 0 0 0 -0.0442 5.0231 -0.0668 N 0 0 0 0 0 0 -0.0534 3.7440 -0.0328 C 0 0 0 0 0 0 -1.2779 2.8828 -0.0274 C 0 0 0 0 0 0 -1.1884 1.5313 0.0092 C 0 0 0 0 0 0 0.0458 0.8856 0.0439 N 0 0 0 0 0 0 0.1201 -0.1210 0.0721 H 0 0 0 0 0 0 1.2307 1.6135 0.0434 C 0 0 0 0 0 0 1.1502 2.9434 0.0073 N 0 0 0 0 0 0 2.4133 3.4395 0.0138 N 0 0 0 0 0 0 3.1522 2.3290 0.0545 C 0 0 0 0 0 0 2.4654 1.1426 0.0749 N 0 0 0 0 0 0 -2.4044 0.6274 0.0161 C 0 0 0 0 0 0 -3.3446 7.9872 -3.1249 H 0 0 0 0 0 0 -3.5165 6.2570 -3.4465 H 0 0 0 0 0 0 -4.8047 7.1293 -2.6153 H 0 0 0 0 0 0 -4.5783 7.7590 -0.2166 H 0 0 0 0 0 0 -3.4790 7.2884 1.9585 H 0 0 0 0 0 0 -1.3496 6.0155 2.0334 H 0 0 0 0 0 0 -1.3942 5.6872 -2.2656 H 0 0 0 0 0 0 -2.2363 3.3805 -0.0533 H 0 0 0 0 0 0 4.2317 2.3740 0.0702 H 0 0 0 0 0 0 -3.0287 0.8403 0.8849 H 0 0 0 0 0 0 -3.0040 0.7936 -0.8799 H 0 0 0 0 0 0 -2.1318 -0.4281 0.0478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03858064 > 19.3724 > 0.000184929 > 1 > ZINC03858064-1109 $$$$ ZINC03858132 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 9.7682 -2.7952 -0.1046 C 0 0 0 0 0 0 8.4081 -2.1291 -0.0899 C 0 0 0 0 0 0 8.3061 -0.7238 -0.0538 C 0 0 0 0 0 0 7.0396 -0.1082 -0.0431 C 0 0 0 0 0 0 5.8674 -0.8893 -0.0696 C 0 0 0 0 0 0 5.9671 -2.2941 -0.1078 C 0 0 0 0 0 0 7.2366 -2.9133 -0.1187 C 0 0 0 0 0 0 4.7247 -3.0920 -0.1364 C 0 0 0 0 0 0 4.7461 -4.3247 -0.1703 O 0 0 0 0 0 0 3.4639 -2.3241 -0.1218 C 0 0 0 0 0 0 3.4694 -0.9621 -0.0840 C 0 0 0 0 0 0 4.6515 -0.2512 -0.0580 O 0 0 0 0 0 0 2.2548 -0.0999 -0.0665 C 0 0 0 0 0 0 2.3939 1.3036 -0.0267 C 0 0 0 0 0 0 1.2416 2.1061 -0.0105 C 0 0 0 0 0 0 -0.0145 1.4806 -0.0347 C 0 0 0 0 0 0 -0.0639 0.0789 -0.0740 C 0 0 0 0 0 0 1.0388 -0.6963 -0.0897 N 0 0 0 0 0 0 2.3342 -3.0531 -0.1480 O 0 0 0 0 0 0 10.1028 -2.9446 -1.1314 H 0 0 0 0 0 0 10.5083 -2.1845 0.4135 H 0 0 0 0 0 0 9.7305 -3.7670 0.3888 H 0 0 0 0 0 0 9.1969 -0.1125 -0.0348 H 0 0 0 0 0 0 6.9662 0.9691 -0.0149 H 0 0 0 0 0 0 7.3068 -3.9923 -0.1497 H 0 0 0 0 0 0 3.3685 1.7693 -0.0084 H 0 0 0 0 0 0 1.3206 3.1831 0.0199 H 0 0 0 0 0 0 -0.9248 2.0619 -0.0234 H 0 0 0 0 0 0 -1.0133 -0.4356 -0.0935 H 0 0 0 0 0 0 1.6162 -2.4234 -0.1344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03858132 > -24.7935 > 0.000108336 > 1 > ZINC03858132-1110 $$$$ ZINC03858850 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.7032 5.2632 1.3409 C 0 0 0 0 0 0 8.8330 4.1990 0.7038 C 0 0 0 0 0 0 9.4124 3.0080 0.2233 C 0 0 0 0 0 0 8.6018 2.0165 -0.3594 C 0 0 0 0 0 0 7.2113 2.2108 -0.4636 C 0 0 0 0 0 0 6.6152 3.3992 0.0196 C 0 0 0 0 0 0 7.4398 4.3921 0.6005 C 0 0 0 0 0 0 5.2130 3.6264 -0.0994 N 0 0 0 0 0 0 4.1959 2.7447 -0.0549 C 0 0 0 0 0 0 4.3159 1.5358 0.1370 O 0 0 0 0 0 0 2.9738 3.5208 -0.2296 C 0 0 0 0 0 0 1.6844 3.1113 -0.2636 C 0 0 0 0 0 0 1.0479 1.8267 -0.2623 C 0 0 0 0 0 0 -0.1385 1.5211 0.3537 C 0 0 0 0 0 0 -0.5275 0.1608 0.1752 C 0 0 0 0 0 0 0.3674 -0.5523 -0.5784 C 0 0 0 0 0 0 1.7103 0.4346 -1.0857 S 0 0 0 0 0 0 3.3783 4.9065 -0.3342 C 0 0 0 0 0 0 2.6814 5.9077 -0.4816 O 0 0 0 0 0 0 4.7009 4.9087 -0.2529 N 0 0 0 0 0 0 9.7460 5.1171 2.4205 H 0 0 0 0 0 0 10.7202 5.2225 0.9494 H 0 0 0 0 0 0 9.3084 6.2603 1.1440 H 0 0 0 0 0 0 10.4784 2.8470 0.3019 H 0 0 0 0 0 0 9.0457 1.1029 -0.7275 H 0 0 0 0 0 0 6.6105 1.4371 -0.9202 H 0 0 0 0 0 0 7.0095 5.3025 0.9902 H 0 0 0 0 0 0 0.9664 3.9103 -0.3877 H 0 0 0 0 0 0 -0.7347 2.2190 0.9235 H 0 0 0 0 0 0 -1.4363 -0.2394 0.6014 H 0 0 0 0 0 0 0.3289 -1.5930 -0.8654 H 0 0 0 0 0 0 5.3679 5.6580 -0.3350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03858850 > 17.0233 > 7.27243e-05 > 1 > ZINC03858850-1111 $$$$ ZINC03859164 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.9154 9.3711 -6.3905 C 0 0 0 0 0 0 -1.5605 8.9259 -7.5594 C 0 0 0 0 0 0 -2.0063 7.5936 -7.6461 C 0 0 0 0 0 0 -1.8118 6.7112 -6.5664 C 0 0 0 0 0 0 -1.1721 7.1491 -5.3855 C 0 0 0 0 0 0 -0.7196 8.4864 -5.3121 C 0 0 0 0 0 0 -0.9915 6.1809 -4.2869 C 0 0 0 0 0 0 -1.1164 6.3269 -2.9459 C 0 0 0 0 0 0 -1.5894 7.4954 -2.1948 C 0 0 0 0 0 0 -1.9753 8.5669 -2.6507 O 0 0 0 0 0 0 -1.5562 7.1944 -0.8357 N 0 0 0 0 0 0 -1.1427 5.9847 -0.7815 C 0 0 0 0 0 0 -0.9407 5.2010 0.3429 N 0 0 0 0 0 0 -1.1285 5.5729 1.2602 H 0 0 0 0 0 0 -0.4812 3.8907 0.1871 C 0 0 0 0 0 0 -0.2796 3.0669 1.2371 C 0 0 0 0 0 0 0.2275 1.6368 1.1402 C 0 0 0 0 0 0 0.9984 1.3948 -0.1693 C 0 0 0 0 0 0 0.2630 1.9484 -1.4030 C 0 0 0 0 0 0 -0.2210 3.3543 -1.1611 C 0 0 0 0 0 0 -0.4195 4.1191 -2.1928 N 0 0 0 0 0 0 -0.8630 5.3848 -1.9893 N 0 0 0 0 0 0 -2.2418 5.4301 -6.6700 F 0 0 0 0 0 0 -0.5734 10.3935 -6.3148 H 0 0 0 0 0 0 -1.7144 9.6044 -8.3858 H 0 0 0 0 0 0 -2.5011 7.2430 -8.5393 H 0 0 0 0 0 0 -0.2188 8.8486 -4.4262 H 0 0 0 0 0 0 -0.6483 5.2164 -4.6290 H 0 0 0 0 0 0 -0.4949 3.4111 2.2391 H 0 0 0 0 0 0 -0.6250 0.9605 1.2185 H 0 0 0 0 0 0 0.8757 1.4279 1.9925 H 0 0 0 0 0 0 1.2032 0.3312 -0.2967 H 0 0 0 0 0 0 1.9722 1.8822 -0.0957 H 0 0 0 0 0 0 0.9182 1.9129 -2.2743 H 0 0 0 0 0 0 -0.5951 1.3162 -1.6321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03859164 > 36.4858 > 0.000144525 > 1 > ZINC03859164-1112 $$$$ ZINC03859165 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -6.1838 0.0364 2.4861 C 0 0 0 0 0 0 -7.0985 0.5212 3.4402 C 0 0 0 0 0 0 -7.9688 1.5756 3.1029 C 0 0 0 0 0 0 -7.9230 2.1476 1.8172 C 0 0 0 0 0 0 -7.0020 1.6745 0.8576 C 0 0 0 0 0 0 -6.1392 0.6091 1.1999 C 0 0 0 0 0 0 -6.9793 2.2858 -0.4805 C 0 0 0 0 0 0 -5.9118 2.6935 -1.2036 C 0 0 0 0 0 0 -6.0348 3.1936 -2.5697 C 0 0 0 0 0 0 -7.0753 3.2740 -3.2170 O 0 0 0 0 0 0 -4.7732 3.5565 -3.0299 N 0 0 0 0 0 0 -3.9909 3.3146 -2.0453 C 0 0 0 0 0 0 -2.6242 3.5316 -1.9759 N 0 0 0 0 0 0 -2.1321 3.9140 -2.7675 H 0 0 0 0 0 0 -1.9544 3.2845 -0.7752 C 0 0 0 0 0 0 -0.6267 3.4818 -0.6342 C 0 0 0 0 0 0 0.1593 3.2464 0.6460 C 0 0 0 0 0 0 -0.7485 3.2988 1.8875 C 0 0 0 0 0 0 -2.0403 2.4799 1.7148 C 0 0 0 0 0 0 -2.6951 2.7718 0.3902 C 0 0 0 0 0 0 -3.9704 2.5540 0.2785 N 0 0 0 0 0 0 -4.5762 2.7891 -0.9113 N 0 0 0 0 0 0 -8.7667 3.1611 1.5090 F 0 0 0 0 0 0 -5.5200 -0.7784 2.7381 H 0 0 0 0 0 0 -7.1379 0.0827 4.4270 H 0 0 0 0 0 0 -8.6768 1.9502 3.8271 H 0 0 0 0 0 0 -5.4419 0.2231 0.4708 H 0 0 0 0 0 0 -7.9477 2.3422 -0.9600 H 0 0 0 0 0 0 -0.0416 3.8231 -1.4768 H 0 0 0 0 0 0 0.6607 2.2802 0.5728 H 0 0 0 0 0 0 0.9412 4.0025 0.7303 H 0 0 0 0 0 0 -0.2027 2.9633 2.7701 H 0 0 0 0 0 0 -1.0183 4.3391 2.0779 H 0 0 0 0 0 0 -2.7275 2.6894 2.5357 H 0 0 0 0 0 0 -1.8093 1.4157 1.7654 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03859165 > 34.417 > 9.2777e-05 > 1 > ZINC03859165-1113 $$$$ ZINC03859345 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.2867 -4.4783 0.3282 C 0 0 0 0 0 0 -0.8065 -5.0849 -0.3180 C 0 0 0 0 0 0 -1.8460 -4.2855 -0.8295 C 0 0 0 0 0 0 -1.7903 -2.8846 -0.6994 C 0 0 0 0 0 0 -0.6943 -2.2646 -0.0592 C 0 0 0 0 0 0 0.3398 -3.0769 0.4596 C 0 0 0 0 0 0 -0.6897 -0.7934 0.0528 C 0 0 0 0 0 0 0.3149 0.1042 -0.0900 C 0 0 0 0 0 0 1.6980 -0.1351 -0.5192 C 0 0 0 0 0 0 2.2010 -1.2060 -0.8434 O 0 0 0 0 0 0 2.3813 1.0784 -0.5269 N 0 0 0 0 0 0 1.5093 1.9461 -0.1749 C 0 0 0 0 0 0 1.6785 3.3200 -0.0341 N 0 0 0 0 0 0 2.5662 3.7600 -0.2184 H 0 0 0 0 0 0 0.5687 4.0645 0.3595 C 0 0 0 0 0 0 0.4249 5.3767 0.5708 C 0 0 0 0 0 0 -0.9794 5.7678 0.9960 C 0 0 0 0 0 0 -1.7567 4.4296 1.0263 C 0 0 0 0 0 0 -0.7089 3.4482 0.6180 C 0 0 0 0 0 0 -0.8570 2.1661 0.4885 N 0 0 0 0 0 0 0.2416 1.4555 0.0993 N 0 0 0 0 0 0 -2.8033 -2.1312 -1.1922 F 0 0 0 0 0 0 1.0906 -5.0849 0.7204 H 0 0 0 0 0 0 -0.8467 -6.1594 -0.4225 H 0 0 0 0 0 0 -2.6891 -4.7422 -1.3257 H 0 0 0 0 0 0 1.1866 -2.6330 0.9622 H 0 0 0 0 0 0 -1.6451 -0.3920 0.3546 H 0 0 0 0 0 0 1.2060 6.1161 0.4604 H 0 0 0 0 0 0 -1.4094 6.4683 0.2790 H 0 0 0 0 0 0 -0.9579 6.2448 1.9767 H 0 0 0 0 0 0 -2.5893 4.4264 0.3225 H 0 0 0 0 0 0 -2.1371 4.2021 2.0224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859345 > 43.5534 > 0.000124705 > 1 > ZINC03859345-1114 $$$$ ZINC03859346 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -4.3025 1.1042 1.2029 C 0 0 0 0 0 0 -5.2868 0.3025 0.5943 C 0 0 0 0 0 0 -4.9028 -0.7926 -0.2033 C 0 0 0 0 0 0 -3.5389 -1.0843 -0.3961 C 0 0 0 0 0 0 -2.5452 -0.2796 0.2021 C 0 0 0 0 0 0 -2.9382 0.8114 1.0095 C 0 0 0 0 0 0 -1.1275 -0.6114 -0.0088 C 0 0 0 0 0 0 -0.1066 0.2135 -0.3347 C 0 0 0 0 0 0 1.2774 -0.2465 -0.4101 C 0 0 0 0 0 0 1.6723 -1.3840 -0.1683 O 0 0 0 0 0 0 2.0873 0.8187 -0.7903 N 0 0 0 0 0 0 1.2794 1.8006 -0.9408 C 0 0 0 0 0 0 1.5849 3.0956 -1.3483 N 0 0 0 0 0 0 2.5321 3.3673 -1.5592 H 0 0 0 0 0 0 0.5230 3.9795 -1.5227 C 0 0 0 0 0 0 0.5011 5.2553 -1.9215 C 0 0 0 0 0 0 -0.8974 5.8445 -1.9778 C 0 0 0 0 0 0 -1.8195 4.6839 -1.5320 C 0 0 0 0 0 0 -0.8409 3.5872 -1.2746 C 0 0 0 0 0 0 -1.1135 2.3857 -0.8714 N 0 0 0 0 0 0 -0.0607 1.5384 -0.6831 N 0 0 0 0 0 0 -3.1865 -2.1413 -1.1659 F 0 0 0 0 0 0 -4.5929 1.9406 1.8225 H 0 0 0 0 0 0 -6.3343 0.5223 0.7423 H 0 0 0 0 0 0 -5.6513 -1.4156 -0.6699 H 0 0 0 0 0 0 -2.1901 1.4252 1.4896 H 0 0 0 0 0 0 -0.8774 -1.6434 0.1995 H 0 0 0 0 0 0 1.3700 5.8413 -2.1873 H 0 0 0 0 0 0 -0.9733 6.7014 -1.3073 H 0 0 0 0 0 0 -1.1268 6.1757 -2.9914 H 0 0 0 0 0 0 -2.3766 4.9297 -0.6277 H 0 0 0 0 0 0 -2.5249 4.4005 -2.3137 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859346 > 41.6044 > 0.000110982 > 1 > ZINC03859346-1115 $$$$ ZINC03859527 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.9196 4.8583 -0.3982 C 0 0 0 0 0 0 -5.4028 3.5110 -0.0301 C 0 0 0 0 0 0 -5.9667 2.3997 0.5294 C 0 0 0 0 0 0 -4.9252 1.4365 0.6332 C 0 0 0 0 0 0 -3.7980 2.0269 0.1337 C 0 0 0 0 0 0 -4.0850 3.2902 -0.2847 O 0 0 0 0 0 0 -2.4572 1.5555 -0.0199 C 0 0 0 0 0 0 -1.2461 2.1605 0.0777 C 0 0 0 0 0 0 -1.0510 3.5390 0.5587 C 0 0 0 0 0 0 -1.9179 4.2689 1.0328 O 0 0 0 0 0 0 0.1921 4.0248 0.4851 N 0 0 0 0 0 0 1.2917 3.3770 0.0885 C 0 0 0 0 0 0 2.3632 3.9799 0.0560 O 0 0 0 0 0 0 1.1544 2.0755 -0.2699 N 0 0 0 0 0 0 -0.0321 1.4067 -0.2861 C 0 0 0 0 0 0 -0.0779 0.2193 -0.6314 O 0 0 0 0 0 0 2.3447 1.3422 -0.5408 C 0 0 0 0 0 0 2.8273 1.2070 -1.8624 C 0 0 0 0 0 0 4.0079 0.4782 -2.1073 C 0 0 0 0 0 0 4.7065 -0.1150 -1.0369 C 0 0 0 0 0 0 4.2246 0.0194 0.2805 C 0 0 0 0 0 0 3.0455 0.7463 0.5295 C 0 0 0 0 0 0 2.5822 0.8730 1.7967 F 0 0 0 0 0 0 -5.9385 4.9815 -1.4809 H 0 0 0 0 0 0 -6.9312 5.0059 -0.0207 H 0 0 0 0 0 0 -5.2848 5.6397 0.0205 H 0 0 0 0 0 0 -6.9985 2.2944 0.8313 H 0 0 0 0 0 0 -4.9917 0.4347 1.0317 H 0 0 0 0 0 0 -2.4533 0.5318 -0.3659 H 0 0 0 0 0 0 0.3173 4.9784 0.7842 H 0 0 0 0 0 0 2.2963 1.6585 -2.6876 H 0 0 0 0 0 0 4.3776 0.3742 -3.1175 H 0 0 0 0 0 0 5.6120 -0.6738 -1.2253 H 0 0 0 0 0 0 4.7559 -0.4339 1.1039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 M END > ZINC03859527 > -34.8495 > 8.05254e-05 > 1 > ZINC03859527-1116 $$$$ ZINC03859528 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8578 8.5891 0.5876 C 0 0 0 0 0 0 1.8004 7.5131 0.1735 C 0 0 0 0 0 0 3.0474 7.5068 -0.3843 C 0 0 0 0 0 0 3.4018 6.1389 -0.5474 C 0 0 0 0 0 0 2.3461 5.4057 -0.0819 C 0 0 0 0 0 0 1.3696 6.2385 0.3718 O 0 0 0 0 0 0 2.1221 3.9969 0.0109 C 0 0 0 0 0 0 1.0136 3.2260 -0.1241 C 0 0 0 0 0 0 1.1032 1.7962 0.1940 C 0 0 0 0 0 0 2.1410 1.2147 0.5106 O 0 0 0 0 0 0 -0.0336 1.0960 0.1510 N 0 0 0 0 0 0 -1.2482 1.5537 -0.1684 C 0 0 0 0 0 0 -2.2034 0.7795 -0.1417 O 0 0 0 0 0 0 -1.3481 2.8558 -0.5378 N 0 0 0 0 0 0 -0.2974 3.7230 -0.5944 C 0 0 0 0 0 0 -0.4594 4.8479 -1.0772 O 0 0 0 0 0 0 -2.6529 3.3616 -0.8029 C 0 0 0 0 0 0 -3.1737 3.3738 -2.1169 C 0 0 0 0 0 0 -4.4675 3.8781 -2.3546 C 0 0 0 0 0 0 -5.2415 4.3695 -1.2844 C 0 0 0 0 0 0 -4.7217 4.3578 0.0254 C 0 0 0 0 0 0 -3.4295 3.8552 0.2671 C 0 0 0 0 0 0 -2.9314 3.8447 1.5274 F 0 0 0 0 0 0 0.7594 8.6188 1.6725 H 0 0 0 0 0 0 1.2051 9.5652 0.2497 H 0 0 0 0 0 0 -0.1314 8.4160 0.1629 H 0 0 0 0 0 0 3.6300 8.3778 -0.6468 H 0 0 0 0 0 0 4.3162 5.7402 -0.9615 H 0 0 0 0 0 0 3.0156 3.4903 0.3471 H 0 0 0 0 0 0 0.0256 0.1214 0.3983 H 0 0 0 0 0 0 -2.5840 3.0017 -2.9418 H 0 0 0 0 0 0 -4.8656 3.8891 -3.3592 H 0 0 0 0 0 0 -6.2336 4.7565 -1.4673 H 0 0 0 0 0 0 -5.3104 4.7337 0.8486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 M END > ZINC03859528 > -34.5707 > 6.36822e-05 > 1 > ZINC03859528-1117 $$$$ ZINC03859540 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.7351 9.3256 -3.1701 C 0 0 0 0 0 0 2.6423 7.8971 -2.6756 C 0 0 0 0 0 0 3.0896 7.5662 -1.3802 C 0 0 0 0 0 0 3.0061 6.2382 -0.9199 C 0 0 0 0 0 0 2.4755 5.2296 -1.7556 C 0 0 0 0 0 0 2.0294 5.5632 -3.0545 C 0 0 0 0 0 0 2.1136 6.8923 -3.5113 C 0 0 0 0 0 0 2.3919 3.8822 -1.2896 N 0 0 0 0 0 0 1.2107 3.4496 -0.7558 C 0 0 0 0 0 0 0.2263 4.1931 -0.7671 O 0 0 0 0 0 0 1.1732 2.0753 -0.2071 C 0 0 0 0 0 0 0.1251 1.5197 0.4595 C 0 0 0 0 0 0 -1.1428 2.0899 0.9517 C 0 0 0 0 0 0 -1.3954 3.3888 1.4761 C 0 0 0 0 0 0 -2.7273 3.4029 1.7844 C 0 0 0 0 0 0 -3.3083 2.2030 1.4954 O 0 0 0 0 0 0 -2.3261 1.4090 0.9863 C 0 0 0 0 0 0 2.3625 1.2444 -0.4390 C 0 0 0 0 0 0 2.4602 0.0590 -0.1213 O 0 0 0 0 0 0 3.4126 1.8354 -1.0128 N 0 0 0 0 0 0 3.4980 3.1037 -1.4233 C 0 0 0 0 0 0 4.5587 3.4988 -1.9032 O 0 0 0 0 0 0 3.6913 9.4898 -3.6672 H 0 0 0 0 0 0 1.9364 9.5448 -3.8794 H 0 0 0 0 0 0 2.6517 10.0309 -2.3428 H 0 0 0 0 0 0 3.4997 8.3288 -0.7341 H 0 0 0 0 0 0 3.3534 5.9989 0.0743 H 0 0 0 0 0 0 1.6181 4.8040 -3.7033 H 0 0 0 0 0 0 1.7694 7.1358 -4.5059 H 0 0 0 0 0 0 0.2428 0.4929 0.7778 H 0 0 0 0 0 0 -0.7072 4.2108 1.6092 H 0 0 0 0 0 0 -3.3918 4.1483 2.1971 H 0 0 0 0 0 0 -2.6353 0.4129 0.7036 H 0 0 0 0 0 0 4.2350 1.2687 -1.1436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03859540 > -3.46824 > 8.01065e-05 > 1 > ZINC03859540-1118 $$$$ ZINC03859915 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -7.2721 -3.4391 -0.3193 C 0 0 0 0 0 0 -5.9033 -3.0932 -0.5212 C 0 0 0 0 0 0 -5.4637 -2.1198 0.3390 C 0 0 0 0 0 0 -6.7316 -1.6168 1.4312 S 0 0 0 0 0 0 -7.8542 -2.7289 0.6978 C 0 0 0 0 0 0 -4.1396 -1.5758 0.3944 C 0 0 0 0 0 0 -3.6455 -0.3266 0.5639 C 0 0 0 0 0 0 -4.3861 0.9395 0.6156 C 0 0 0 0 0 0 -5.5938 1.1017 0.4756 O 0 0 0 0 0 0 -3.4799 1.9795 0.8135 N 0 0 0 0 0 0 -2.3339 1.4119 0.8443 C 0 0 0 0 0 0 -1.0891 2.0097 1.0151 N 0 0 0 0 0 0 -1.0001 3.0064 1.1343 H 0 0 0 0 0 0 0.0271 1.1763 1.0138 C 0 0 0 0 0 0 1.3273 1.4541 1.1528 C 0 0 0 0 0 0 2.2160 0.2246 1.0886 C 0 0 0 0 0 0 1.2299 -0.9494 0.8754 C 0 0 0 0 0 0 -0.0887 -0.2508 0.8442 C 0 0 0 0 0 0 -1.2528 -0.8008 0.6863 N 0 0 0 0 0 0 -2.3333 0.0338 0.6885 N 0 0 0 0 0 0 -7.7740 -4.1833 -0.9208 H 0 0 0 0 0 0 -5.2997 -3.5615 -1.2848 H 0 0 0 0 0 0 -8.8708 -2.7776 1.0600 H 0 0 0 0 0 0 -3.3915 -2.3526 0.3689 H 0 0 0 0 0 0 1.7424 2.4419 1.2981 H 0 0 0 0 0 0 2.7781 0.1164 2.0171 H 0 0 0 0 0 0 2.9235 0.3130 0.2631 H 0 0 0 0 0 0 1.2707 -1.6688 1.6936 H 0 0 0 0 0 0 1.4165 -1.4723 -0.0628 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03859915 > 42.6382 > 8.60991e-05 > 1 > ZINC03859915-1119 $$$$ ZINC03859916 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -0.3199 -0.0189 -0.1715 C 0 0 0 0 0 0 0.0127 1.2687 0.3436 C 0 0 0 0 0 0 1.0785 1.8427 -0.2997 C 0 0 0 0 0 0 1.6848 0.8129 -1.5740 S 0 0 0 0 0 0 0.4926 -0.4032 -1.2064 C 0 0 0 0 0 0 1.6383 3.1317 -0.0278 C 0 0 0 0 0 0 2.9124 3.5771 0.0591 C 0 0 0 0 0 0 3.2408 4.9880 0.2492 C 0 0 0 0 0 0 2.4336 5.9100 0.3388 O 0 0 0 0 0 0 4.6235 5.1263 0.3140 N 0 0 0 0 0 0 5.0716 3.9323 0.1958 C 0 0 0 0 0 0 6.4000 3.5184 0.2247 N 0 0 0 0 0 0 7.1517 4.1804 0.3333 H 0 0 0 0 0 0 6.6455 2.1491 0.1597 C 0 0 0 0 0 0 7.7917 1.4616 0.1857 C 0 0 0 0 0 0 7.5943 -0.0415 0.0946 C 0 0 0 0 0 0 6.0593 -0.2208 0.0047 C 0 0 0 0 0 0 5.5758 1.1899 0.0505 C 0 0 0 0 0 0 4.3431 1.5871 0.0039 N 0 0 0 0 0 0 4.1206 2.9318 0.0384 N 0 0 0 0 0 0 -1.1345 -0.6058 0.2284 H 0 0 0 0 0 0 -0.5335 1.7223 1.1583 H 0 0 0 0 0 0 0.4621 -1.3184 -1.7799 H 0 0 0 0 0 0 0.8814 3.9016 0.0415 H 0 0 0 0 0 0 8.7786 1.8961 0.2644 H 0 0 0 0 0 0 8.0068 -0.5308 0.9778 H 0 0 0 0 0 0 8.0993 -0.4355 -0.7882 H 0 0 0 0 0 0 5.6656 -0.7945 0.8440 H 0 0 0 0 0 0 5.7585 -0.7054 -0.9245 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03859916 > 38.3112 > 0.000103318 > 1 > ZINC03859916-1120 $$$$ ZINC03859971 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -10.7815 2.5732 -0.9430 C 0 0 0 0 0 0 -9.4884 2.0820 -0.5955 C 0 0 0 0 0 0 -8.4782 2.9461 -0.9323 C 0 0 0 0 0 0 -9.1049 4.3976 -1.6764 S 0 0 0 0 0 0 -10.7384 3.8091 -1.5333 C 0 0 0 0 0 0 -7.0794 2.7436 -0.6981 C 0 0 0 0 0 0 -5.9625 2.9837 -1.4249 C 0 0 0 0 0 0 -5.8687 3.4372 -2.8172 C 0 0 0 0 0 0 -6.7922 3.6480 -3.5963 O 0 0 0 0 0 0 -4.5223 3.5594 -3.1544 N 0 0 0 0 0 0 -3.8907 3.1936 -2.1037 C 0 0 0 0 0 0 -2.5201 3.1264 -1.9129 N 0 0 0 0 0 0 -1.8929 3.3851 -2.6576 H 0 0 0 0 0 0 -2.0235 2.7019 -0.6779 C 0 0 0 0 0 0 -0.7010 2.6000 -0.4283 C 0 0 0 0 0 0 -0.0934 2.1564 0.8930 C 0 0 0 0 0 0 -1.0703 2.3603 2.0642 C 0 0 0 0 0 0 -2.4874 1.8467 1.7525 C 0 0 0 0 0 0 -2.9533 2.3239 0.4017 C 0 0 0 0 0 0 -4.2327 2.3977 0.1868 N 0 0 0 0 0 0 -4.6653 2.8196 -1.0280 N 0 0 0 0 0 0 -11.6833 2.0092 -0.7530 H 0 0 0 0 0 0 -9.3477 1.1215 -0.1220 H 0 0 0 0 0 0 -11.5565 4.4101 -1.9027 H 0 0 0 0 0 0 -6.8929 2.3944 0.3054 H 0 0 0 0 0 0 0.0120 2.8325 -1.2070 H 0 0 0 0 0 0 0.1955 1.1079 0.8073 H 0 0 0 0 0 0 0.8215 2.7223 1.0744 H 0 0 0 0 0 0 -0.6846 1.8833 2.9660 H 0 0 0 0 0 0 -1.1273 3.4269 2.2886 H 0 0 0 0 0 0 -3.1795 2.1676 2.5321 H 0 0 0 0 0 0 -2.4917 0.7565 1.7606 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859971 > 35.5832 > 0.000109128 > 1 > ZINC03859971-1121 $$$$ ZINC03859972 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.3416 -5.3109 0.0656 C 0 0 0 0 0 0 -1.1917 -4.2233 0.4237 C 0 0 0 0 0 0 -0.8531 -3.0515 -0.2020 C 0 0 0 0 0 0 0.5150 -3.2692 -1.2666 S 0 0 0 0 0 0 0.6278 -4.9534 -0.8350 C 0 0 0 0 0 0 -1.5217 -1.7934 -0.0633 C 0 0 0 0 0 0 -1.0699 -0.5246 0.0610 C 0 0 0 0 0 0 -1.9635 0.6305 0.0871 C 0 0 0 0 0 0 -3.1878 0.5980 -0.0102 O 0 0 0 0 0 0 -1.2023 1.7846 0.2417 N 0 0 0 0 0 0 0.0048 1.3629 0.3179 C 0 0 0 0 0 0 1.1542 2.1142 0.5044 N 0 0 0 0 0 0 1.0965 3.1171 0.5789 H 0 0 0 0 0 0 2.3799 1.4602 0.6503 C 0 0 0 0 0 0 3.5380 2.1275 0.8382 C 0 0 0 0 0 0 4.9006 1.4770 1.0174 C 0 0 0 0 0 0 4.7762 0.0253 1.5129 C 0 0 0 0 0 0 3.7275 -0.7833 0.7283 C 0 0 0 0 0 0 2.4436 -0.0099 0.5821 C 0 0 0 0 0 0 1.3482 -0.6777 0.3830 N 0 0 0 0 0 0 0.1859 -0.0014 0.2198 N 0 0 0 0 0 0 -0.4736 -6.3029 0.4736 H 0 0 0 0 0 0 -2.0104 -4.3367 1.1199 H 0 0 0 0 0 0 1.3948 -5.5727 -1.2773 H 0 0 0 0 0 0 -2.5956 -1.8866 -0.1554 H 0 0 0 0 0 0 3.5381 3.2085 0.8577 H 0 0 0 0 0 0 5.4850 2.0602 1.7306 H 0 0 0 0 0 0 5.4321 1.5173 0.0655 H 0 0 0 0 0 0 4.4883 0.0402 2.5656 H 0 0 0 0 0 0 5.7455 -0.4728 1.4730 H 0 0 0 0 0 0 3.5445 -1.7380 1.2233 H 0 0 0 0 0 0 4.1114 -1.0162 -0.2651 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859972 > 31.0988 > 8.76256e-05 > 1 > ZINC03859972-1122 $$$$ ZINC03859976 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.2867 1.1779 1.2565 C 0 0 0 0 0 0 0.9751 1.6402 1.4812 C 0 0 0 0 0 0 -0.1032 1.0675 0.7836 C 0 0 0 0 0 0 0.1314 0.0317 -0.1384 C 0 0 0 0 0 0 1.4439 -0.4285 -0.3637 C 0 0 0 0 0 0 2.5349 0.1425 0.3268 C 0 0 0 0 0 0 3.8864 -0.3821 0.0589 C 0 0 0 0 0 0 5.0692 0.2618 -0.0908 C 0 0 0 0 0 0 5.3188 1.7072 -0.1469 C 0 0 0 0 0 0 4.4887 2.6079 -0.0832 O 0 0 0 0 0 0 6.6853 1.9193 -0.3117 N 0 0 0 0 0 0 7.1928 0.7467 -0.3756 C 0 0 0 0 0 0 8.5300 0.4016 -0.5440 N 0 0 0 0 0 0 9.2450 1.1060 -0.6366 H 0 0 0 0 0 0 8.8407 -0.9557 -0.5849 C 0 0 0 0 0 0 10.0125 -1.5815 -0.7344 C 0 0 0 0 0 0 9.8930 -3.0952 -0.7207 C 0 0 0 0 0 0 8.3797 -3.3577 -0.5287 C 0 0 0 0 0 0 7.8270 -1.9731 -0.4573 C 0 0 0 0 0 0 6.5824 -1.6431 -0.2987 N 0 0 0 0 0 0 6.2993 -0.3080 -0.2627 N 0 0 0 0 0 0 -1.3645 1.5075 1.0015 F 0 0 0 0 0 0 3.0993 1.6316 1.8050 H 0 0 0 0 0 0 0.7955 2.4378 2.1864 H 0 0 0 0 0 0 -0.6988 -0.4052 -0.6726 H 0 0 0 0 0 0 1.6089 -1.2214 -1.0784 H 0 0 0 0 0 0 3.9313 -1.4604 0.0533 H 0 0 0 0 0 0 10.9698 -1.0936 -0.8554 H 0 0 0 0 0 0 10.4824 -3.5129 0.0965 H 0 0 0 0 0 0 10.2592 -3.5111 -1.6602 H 0 0 0 0 0 0 8.1755 -3.9072 0.3905 H 0 0 0 0 0 0 7.9520 -3.9056 -1.3687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859976 > 41.6238 > 0.000117215 > 1 > ZINC03859976-1123 $$$$ ZINC03859977 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.2200 -0.3909 -0.4194 C 0 0 0 0 0 0 -0.0812 0.0676 -0.1332 C 0 0 0 0 0 0 -0.2919 0.9776 0.9190 C 0 0 0 0 0 0 0.7978 1.4248 1.6879 C 0 0 0 0 0 0 2.0984 0.9661 1.4009 C 0 0 0 0 0 0 2.3205 0.0620 0.3385 C 0 0 0 0 0 0 3.6652 -0.4368 0.0151 C 0 0 0 0 0 0 4.8168 0.2610 -0.1150 C 0 0 0 0 0 0 6.1025 -0.3918 -0.3446 C 0 0 0 0 0 0 6.2891 -1.6031 -0.4249 O 0 0 0 0 0 0 7.0899 0.5814 -0.4566 N 0 0 0 0 0 0 6.4650 1.6916 -0.3266 C 0 0 0 0 0 0 6.9953 2.9765 -0.3906 N 0 0 0 0 0 0 7.9796 3.1295 -0.5437 H 0 0 0 0 0 0 6.1038 4.0427 -0.3011 C 0 0 0 0 0 0 6.3083 5.3629 -0.3517 C 0 0 0 0 0 0 5.0324 6.1753 -0.2167 C 0 0 0 0 0 0 3.9166 5.1131 -0.0667 C 0 0 0 0 0 0 4.6881 3.8373 -0.1299 C 0 0 0 0 0 0 4.2062 2.6366 -0.0480 N 0 0 0 0 0 0 5.0946 1.6033 -0.1136 N 0 0 0 0 0 0 -1.5409 1.4207 1.1926 F 0 0 0 0 0 0 1.3707 -1.0894 -1.2302 H 0 0 0 0 0 0 -0.9206 -0.2770 -0.7185 H 0 0 0 0 0 0 0.6312 2.1171 2.4995 H 0 0 0 0 0 0 2.9263 1.3086 2.0044 H 0 0 0 0 0 0 3.7397 -1.5146 -0.0457 H 0 0 0 0 0 0 7.2698 5.8414 -0.4767 H 0 0 0 0 0 0 4.8837 6.7947 -1.1022 H 0 0 0 0 0 0 5.0902 6.8266 0.6563 H 0 0 0 0 0 0 3.1892 5.1688 -0.8771 H 0 0 0 0 0 0 3.3912 5.2047 0.8842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859977 > 38.4998 > 9.33741e-05 > 1 > ZINC03859977-1124 $$$$ ZINC03862031 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.6690 2.0219 0.5624 C 0 0 0 0 0 0 6.6542 1.2444 1.3694 C 0 0 0 0 0 0 6.8226 1.0197 2.7418 C 0 0 0 0 0 0 5.8169 0.2735 3.3697 C 0 0 0 0 0 0 4.7566 -0.1914 2.6921 N 0 0 0 0 0 0 4.6835 0.0890 1.3947 C 0 0 0 0 0 0 5.5890 0.7740 0.7033 N 0 0 0 0 0 0 3.6064 -0.4386 0.6878 N 0 0 0 0 0 0 2.5447 0.2918 0.5980 C 0 0 0 0 0 0 1.4948 -0.2767 -0.1174 N 0 0 0 0 0 0 1.6687 -1.1954 -0.4906 H 0 0 0 0 0 0 0.2694 0.1803 -0.4085 C 0 0 0 0 0 0 -0.4836 -0.5323 -1.0696 O 0 0 0 0 0 0 -0.2024 1.5351 0.0516 C 0 0 0 0 0 0 -1.5098 1.9595 -0.2896 C 0 0 0 0 0 0 -1.9955 3.2171 0.1176 C 0 0 0 0 0 0 -1.1763 4.0719 0.8754 C 0 0 0 0 0 0 0.1244 3.6635 1.2215 C 0 0 0 0 0 0 0.6093 2.4037 0.8130 C 0 0 0 0 0 0 2.2389 1.9621 1.2807 S 0 0 0 0 0 0 5.8770 -0.0565 4.8438 C 0 0 0 0 0 0 8.4005 1.3407 0.1286 H 0 0 0 0 0 0 7.1813 2.5643 -0.2480 H 0 0 0 0 0 0 8.1928 2.7438 1.1882 H 0 0 0 0 0 0 7.6810 1.3909 3.2813 H 0 0 0 0 0 0 -2.1534 1.3143 -0.8721 H 0 0 0 0 0 0 -2.9963 3.5233 -0.1527 H 0 0 0 0 0 0 -1.5439 5.0380 1.1904 H 0 0 0 0 0 0 0.7542 4.3204 1.8040 H 0 0 0 0 0 0 6.3658 -1.0192 4.9902 H 0 0 0 0 0 0 6.4341 0.7041 5.3902 H 0 0 0 0 0 0 4.8734 -0.1126 5.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03862031 > -95.7092 > 9.02635e-05 > 1 > ZINC03862031-1125 $$$$ ZINC03862230 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.5683 -4.2583 1.0718 C 0 0 0 0 0 0 -4.4513 -3.1078 0.9098 N 0 0 0 0 0 0 -5.8663 -3.3304 1.1906 C 0 0 0 0 0 0 -6.7283 -2.3846 0.3421 C 0 0 0 0 0 0 -6.3404 -1.0338 0.5695 O 0 0 0 0 0 0 -4.9827 -0.8008 0.5017 C 0 0 0 0 0 0 -4.0262 -1.8432 0.6580 C 0 0 0 0 0 0 -2.6511 -1.5294 0.5630 C 0 0 0 0 0 0 -2.2326 -0.2059 0.3275 C 0 0 0 0 0 0 -3.1785 0.8261 0.1777 C 0 0 0 0 0 0 -4.5509 0.5213 0.2838 C 0 0 0 0 0 0 -2.7198 2.2012 -0.0493 C 0 0 0 0 0 0 -3.1314 3.0611 -1.0054 C 0 0 0 0 0 0 -4.0149 2.8983 -2.1656 C 0 0 0 0 0 0 -4.6832 1.7868 -2.7158 C 0 0 0 0 0 0 -5.4659 1.9831 -3.8767 C 0 0 0 0 0 0 -5.5624 3.2623 -4.4775 C 0 0 0 0 0 0 -4.8682 4.3650 -3.9326 C 0 0 0 0 0 0 -4.1008 4.1405 -2.7775 C 0 0 0 0 0 0 -3.2996 5.0413 -2.0741 N 0 0 0 0 0 0 -2.6879 4.4540 -1.0373 C 0 0 0 0 0 0 -1.9081 5.0254 -0.2794 O 0 0 0 0 0 0 -2.8943 -4.1062 1.9159 H 0 0 0 0 0 0 -4.1234 -5.1789 1.2546 H 0 0 0 0 0 0 -2.9673 -4.4078 0.1739 H 0 0 0 0 0 0 -6.1477 -4.3635 0.9834 H 0 0 0 0 0 0 -6.0505 -3.1523 2.2510 H 0 0 0 0 0 0 -6.6252 -2.6173 -0.7190 H 0 0 0 0 0 0 -7.7823 -2.5011 0.5945 H 0 0 0 0 0 0 -1.8982 -2.2933 0.6770 H 0 0 0 0 0 0 -1.1771 0.0144 0.2609 H 0 0 0 0 0 0 -5.2874 1.3052 0.1863 H 0 0 0 0 0 0 -2.0436 2.5804 0.7054 H 0 0 0 0 0 0 -4.5986 0.8024 -2.2830 H 0 0 0 0 0 0 -5.9906 1.1450 -4.3128 H 0 0 0 0 0 0 -6.1629 3.3927 -5.3663 H 0 0 0 0 0 0 -4.9232 5.3399 -4.3947 H 0 0 0 0 0 0 -3.1766 6.0066 -2.3320 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 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 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 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 21 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 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 M END > ZINC03862230 > 39.6643 > 8.3867e-05 > 1 > ZINC03862230-1126 $$$$ ZINC03862492 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.8510 -0.1085 0.6783 C 0 0 0 0 0 0 -5.8130 0.7196 1.1890 C 0 0 0 0 0 0 -4.9014 0.8599 0.1778 C 0 0 0 0 0 0 -5.3119 0.1762 -0.9271 O 0 0 0 0 0 0 -6.4980 -0.4104 -0.6062 C 0 0 0 0 0 0 -3.6315 1.5807 0.0688 C 0 0 0 0 0 0 -3.6014 3.0064 0.1084 C 0 0 0 0 0 0 -2.3362 3.6576 0.0483 C 0 0 0 0 0 0 -1.1924 1.5710 -0.1443 C 0 0 0 0 0 0 -2.4142 0.8580 -0.0638 C 0 0 0 0 0 0 -2.4120 -0.6034 -0.0999 C 0 0 0 0 0 0 -2.3930 -1.7576 -0.1284 N 0 0 0 0 0 0 0.0163 0.9875 -0.2752 N 0 0 0 0 0 0 -2.1033 5.1649 0.1337 C 0 0 0 0 0 0 -3.0076 5.8769 1.1454 C 0 0 0 0 0 0 -4.3684 6.2622 0.5541 C 0 0 0 0 0 0 -4.9652 5.1901 -0.3675 C 0 0 0 0 0 0 -4.9306 3.7753 0.2278 C 0 0 0 0 0 0 -7.7456 -0.4446 1.1852 H 0 0 0 0 0 0 -5.7459 1.1548 2.1762 H 0 0 0 0 0 0 -6.9545 -1.0004 -1.3902 H 0 0 0 0 0 0 0.1170 -0.0193 -0.3417 H 0 0 0 0 0 0 0.8805 1.5051 -0.3447 H 0 0 0 0 0 0 -2.1961 5.6141 -0.8565 H 0 0 0 0 0 0 -1.0706 5.3428 0.4378 H 0 0 0 0 0 0 -2.5216 6.7948 1.4800 H 0 0 0 0 0 0 -3.1260 5.2651 2.0411 H 0 0 0 0 0 0 -4.2732 7.1911 -0.0110 H 0 0 0 0 0 0 -5.0605 6.4825 1.3687 H 0 0 0 0 0 0 -4.4955 5.2003 -1.3521 H 0 0 0 0 0 0 -6.0057 5.4667 -0.5482 H 0 0 0 0 0 0 -5.7073 3.2217 -0.3009 H 0 0 0 0 0 0 -5.2404 3.7991 1.2737 H 0 0 0 0 0 0 -1.2129 2.9176 -0.0767 N 0 3 0 0 0 0 -0.3361 3.4414 -0.1201 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862492 > 43.162 > 9.28347e-05 > 1 > ZINC03862492-1127 $$$$ ZINC03862917 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.1520 -0.7749 -0.6299 C 0 0 0 0 0 0 0.0828 0.0270 -0.2776 C 0 0 0 0 0 0 1.3488 -0.5863 -0.2591 C 0 0 0 0 0 0 2.5077 0.1507 0.0652 C 0 0 0 0 0 0 2.4008 1.5322 0.3940 C 0 0 0 0 0 0 1.1230 2.1564 0.3611 C 0 0 0 0 0 0 -0.0191 1.3966 0.0291 C 0 0 0 0 0 0 0.9239 3.5827 0.6755 N 0 3 0 0 0 0 0.3271 3.8531 1.7180 O 0 0 0 0 0 0 1.2001 4.4157 -0.1863 O 0 5 0 0 0 0 3.7389 -0.5548 0.0551 N 0 0 0 0 0 0 4.7052 -0.3410 -0.9076 N 0 0 0 0 0 0 5.5999 -1.2590 -0.5691 C 0 0 0 0 0 0 6.8452 -1.4921 -1.1760 C 0 0 0 0 0 0 7.6458 -2.5402 -0.6657 C 0 0 0 0 0 0 7.1907 -3.3260 0.4228 C 0 0 0 0 0 0 5.9306 -3.0713 1.0123 C 0 0 0 0 0 0 5.1582 -2.0209 0.4881 C 0 0 0 0 0 0 3.9543 -1.6346 0.8916 N 0 0 0 0 0 0 -1.3210 -0.7473 -1.7064 H 0 0 0 0 0 0 -1.0375 -1.8150 -0.3238 H 0 0 0 0 0 0 -2.0325 -0.3705 -0.1301 H 0 0 0 0 0 0 1.4527 -1.6343 -0.4954 H 0 0 0 0 0 0 -0.9789 1.8899 0.0183 H 0 0 0 0 0 0 7.1722 -0.8787 -2.0020 H 0 0 0 0 0 0 8.6105 -2.7378 -1.1084 H 0 0 0 0 0 0 7.8094 -4.1225 0.8081 H 0 0 0 0 0 0 5.5668 -3.6564 1.8430 H 0 0 0 0 0 0 3.5044 2.2515 0.7776 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 M CHG 3 8 1 10 -1 29 -1 M END > ZINC03862917 > 93.0959 > 0.000105349 > 1 > ZINC03862917-1128 $$$$ ZINC03863223 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4511 -2.0912 0.1031 C 0 0 0 0 0 0 1.4016 -0.5850 0.3977 C 0 0 1 0 0 0 1.6284 -0.4497 1.4571 H 0 0 0 0 0 0 2.4688 0.1773 -0.4003 C 0 0 0 0 0 0 2.4990 1.6610 -0.0206 C 0 0 0 0 0 0 1.1138 2.2871 0.0051 C 0 0 0 0 0 0 -0.0717 1.5213 0.0878 C 0 0 0 0 0 0 -1.3260 2.1884 0.1099 C 0 0 0 0 0 0 -1.3489 3.6094 0.0595 C 0 0 0 0 0 0 -0.1219 4.3213 -0.0187 C 0 0 0 0 0 0 -0.0321 5.6655 -0.0765 N 0 0 0 0 0 0 -2.6183 4.3314 0.0738 C 0 0 0 0 0 0 -3.6141 4.9154 0.0862 N 0 0 0 0 0 0 -2.5637 1.4104 0.1766 C 0 0 0 0 0 0 -3.5344 1.2715 1.1318 C 0 0 0 0 0 0 -4.4944 0.3677 0.5975 C 0 0 0 0 0 0 -4.0400 0.0215 -0.6431 C 0 0 0 0 0 0 -2.8627 0.6497 -0.9137 O 0 0 0 0 0 0 -0.0034 -0.0077 0.1361 C 0 0 0 0 0 0 1.2511 -2.3033 -0.9481 H 0 0 0 0 0 0 2.4300 -2.5090 0.3423 H 0 0 0 0 0 0 0.7142 -2.6347 0.6960 H 0 0 0 0 0 0 3.4556 -0.2611 -0.2433 H 0 0 0 0 0 0 2.2571 0.0798 -1.4665 H 0 0 0 0 0 0 2.9410 1.7705 0.9711 H 0 0 0 0 0 0 3.1457 2.2003 -0.7143 H 0 0 0 0 0 0 0.8446 6.1616 -0.1481 H 0 0 0 0 0 0 -0.8563 6.2560 -0.0792 H 0 0 0 0 0 0 -3.5590 1.7566 2.0975 H 0 0 0 0 0 0 -5.4061 0.0142 1.0602 H 0 0 0 0 0 0 -4.4146 -0.6263 -1.4248 H 0 0 0 0 0 0 -0.6896 -0.3898 0.8939 H 0 0 0 0 0 0 -0.3694 -0.3767 -0.8236 H 0 0 0 0 0 0 1.0409 3.6339 -0.0400 N 0 3 0 0 0 0 1.9320 4.1322 -0.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 2 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 3 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863223 > 2_S_19_4_1_3 > 33.8674 > 4.91187e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC03863223-1129 $$$$ ZINC03863224 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.5039 3.3693 0.2105 C 0 0 0 0 0 0 -6.1750 2.7155 -0.1948 C 0 0 2 0 0 0 -6.2052 2.5514 -1.2739 H 0 0 0 0 0 0 -5.9988 1.3441 0.4720 C 0 0 0 0 0 0 -4.7322 0.6395 -0.0236 C 0 0 0 0 0 0 -3.5134 1.5484 -0.0119 C 0 0 0 0 0 0 -3.6084 2.9581 0.0468 C 0 0 0 0 0 0 -2.4160 3.7314 0.0459 C 0 0 0 0 0 0 -1.1628 3.0618 -0.0233 C 0 0 0 0 0 0 -1.1364 1.6433 -0.0917 C 0 0 0 0 0 0 -0.0052 0.9130 -0.1646 N 0 0 0 0 0 0 0.0869 3.8190 -0.0094 C 0 0 0 0 0 0 1.0832 4.4025 0.0022 N 0 0 0 0 0 0 -2.4860 5.1914 0.1157 C 0 0 0 0 0 0 -2.9376 6.0630 1.0695 C 0 0 0 0 0 0 -2.7405 7.3697 0.5425 C 0 0 0 0 0 0 -2.1859 7.2000 -0.6941 C 0 0 0 0 0 0 -2.0276 5.8761 -0.9698 O 0 0 0 0 0 0 -4.9788 3.6382 0.1106 C 0 0 0 0 0 0 -7.6419 4.3284 -0.2905 H 0 0 0 0 0 0 -8.3527 2.7393 -0.0593 H 0 0 0 0 0 0 -7.5553 3.5471 1.2855 H 0 0 0 0 0 0 -5.9418 1.4753 1.5538 H 0 0 0 0 0 0 -6.8669 0.7095 0.2864 H 0 0 0 0 0 0 -4.8892 0.2935 -1.0466 H 0 0 0 0 0 0 -4.5487 -0.2481 0.5836 H 0 0 0 0 0 0 0.0041 -0.0951 -0.2224 H 0 0 0 0 0 0 0.9100 1.3490 -0.1861 H 0 0 0 0 0 0 -3.3562 5.7996 2.0307 H 0 0 0 0 0 0 -2.9730 8.3180 1.0080 H 0 0 0 0 0 0 -1.8589 7.8809 -1.4690 H 0 0 0 0 0 0 -5.0909 4.0467 1.1161 H 0 0 0 0 0 0 -5.0056 4.4880 -0.5740 H 0 0 0 0 0 0 -2.3014 0.9593 -0.0807 N 0 3 0 0 0 0 -2.2978 -0.0620 -0.1291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 2 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 3 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863224 > 2_R_19_4_1_3 > 33.5584 > 5.66928e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC03863224-1130 $$$$ ZINC03863225 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0930 0.8547 -0.0542 C 0 0 0 0 0 0 -0.6906 1.4923 1.2128 C 0 0 1 0 0 0 -0.5675 2.5750 1.1466 H 0 0 0 0 0 0 -2.2024 1.2049 1.2713 C 0 0 0 0 0 0 -2.7959 1.4758 2.6544 C 0 0 0 0 0 0 -2.1357 0.5840 3.7123 C 0 0 0 0 0 0 -0.6081 0.6179 3.6568 C 0 0 0 0 0 0 0.0473 1.0483 2.4782 C 0 0 0 0 0 0 2.1827 0.7963 3.5060 C 0 0 0 0 0 0 1.5847 0.3208 4.7032 C 0 0 0 0 0 0 0.1677 0.2296 4.7829 C 0 0 0 0 0 0 -0.4965 -0.2583 5.9931 C 0 0 0 0 0 0 -0.5644 0.2042 7.2801 C 0 0 0 0 0 0 -1.3698 -0.7237 7.9971 C 0 0 0 0 0 0 -1.7353 -1.6834 7.0968 C 0 0 0 0 0 0 -1.2108 -1.4125 5.8700 O 0 0 0 0 0 0 2.4201 -0.0762 5.8334 C 0 0 0 0 0 0 3.0928 -0.3844 6.7195 N 0 0 0 0 0 0 3.5127 0.9274 3.3266 N 0 0 0 0 0 0 -0.1350 -0.2343 -0.0084 H 0 0 0 0 0 0 0.9461 1.1428 -0.2096 H 0 0 0 0 0 0 -0.6434 1.1664 -0.9431 H 0 0 0 0 0 0 -2.7251 1.7869 0.5106 H 0 0 0 0 0 0 -2.3865 0.1572 1.0269 H 0 0 0 0 0 0 -3.8740 1.3066 2.6453 H 0 0 0 0 0 0 -2.6533 2.5268 2.9111 H 0 0 0 0 0 0 -2.4585 -0.4493 3.5740 H 0 0 0 0 0 0 -2.4928 0.8918 4.6962 H 0 0 0 0 0 0 -0.0949 1.0978 7.6669 H 0 0 0 0 0 0 -1.6477 -0.6960 9.0422 H 0 0 0 0 0 0 -2.3344 -2.5823 7.1611 H 0 0 0 0 0 0 3.9277 1.2526 2.4654 H 0 0 0 0 0 0 4.1765 0.6778 4.0511 H 0 0 0 0 0 0 1.3941 1.1407 2.4660 N 0 3 0 0 0 0 1.8061 1.4800 1.5944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 34 2 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863225 > 2_S_8_4_1_3 > 28.8379 > 7.79599e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03863225-1131 $$$$ ZINC03863226 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1851 8.8670 1.6777 C 0 0 0 0 0 0 -2.3390 7.4303 2.2077 C 0 0 2 0 0 0 -3.3105 7.3443 2.6981 H 0 0 0 0 0 0 -1.2613 7.1547 3.2728 C 0 0 0 0 0 0 -1.1081 5.6640 3.5775 C 0 0 0 0 0 0 -0.6927 4.8929 2.3193 C 0 0 0 0 0 0 -1.5681 5.2083 1.1061 C 0 0 0 0 0 0 -2.3318 6.4000 1.0758 C 0 0 0 0 0 0 -3.2661 5.8143 -1.0370 C 0 0 0 0 0 0 -2.4960 4.6219 -1.0818 C 0 0 0 0 0 0 -1.6332 4.3113 0.0053 C 0 0 0 0 0 0 -0.8157 3.0966 0.0048 C 0 0 0 0 0 0 -1.1163 1.7607 0.0057 C 0 0 0 0 0 0 0.1276 1.0704 0.0015 C 0 0 0 0 0 0 1.0958 2.0336 -0.0007 C 0 0 0 0 0 0 0.5356 3.2745 0.0022 O 0 0 0 0 0 0 -2.5867 3.7326 -2.2367 C 0 0 0 0 0 0 -2.6701 3.0380 -3.1550 N 0 0 0 0 0 0 -4.1174 6.2004 -2.0088 N 0 0 0 0 0 0 -1.2539 8.9880 1.1227 H 0 0 0 0 0 0 -3.0053 9.1539 1.0206 H 0 0 0 0 0 0 -2.1723 9.5851 2.4989 H 0 0 0 0 0 0 -1.4841 7.7103 4.1851 H 0 0 0 0 0 0 -0.2964 7.5262 2.9230 H 0 0 0 0 0 0 -2.0524 5.2727 3.9598 H 0 0 0 0 0 0 -0.3712 5.5113 4.3679 H 0 0 0 0 0 0 -0.7156 3.8255 2.5443 H 0 0 0 0 0 0 0.3408 5.1347 2.0655 H 0 0 0 0 0 0 -2.1056 1.3251 0.0079 H 0 0 0 0 0 0 0.2962 0.0019 -0.0011 H 0 0 0 0 0 0 2.1776 2.0091 -0.0053 H 0 0 0 0 0 0 -4.6490 7.0582 -1.9732 H 0 0 0 0 0 0 -4.2507 5.6519 -2.8511 H 0 0 0 0 0 0 -3.1542 6.6325 0.0307 N 0 3 0 0 0 0 -3.6962 7.4977 0.0787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 34 2 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863226 > 2_R_8_4_1_3 > 28.8379 > 7.58332e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03863226-1132 $$$$ ZINC03863504 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.0178 4.9698 -0.9808 C 0 0 0 0 0 0 -2.7048 3.5518 -0.6498 C 0 0 0 0 0 0 -3.4598 2.4692 -0.2994 C 0 0 0 0 0 0 -2.5456 1.3970 -0.1040 C 0 0 0 0 0 0 -1.2966 1.8962 -0.3529 C 0 0 0 0 0 0 -1.3896 3.2102 -0.6882 O 0 0 0 0 0 0 -0.0000 1.2907 -0.2976 C 0 0 0 0 0 0 1.2549 1.7885 -0.2337 C 0 0 0 0 0 0 1.6988 3.1651 -0.1167 C 0 0 0 0 0 0 1.0383 4.1967 0.0006 O 0 0 0 0 0 0 3.0469 3.0835 -0.1106 N 0 0 0 0 0 0 3.4679 1.8038 -0.1916 C 0 0 0 0 0 0 4.6240 1.3897 -0.2114 O 0 0 0 0 0 0 2.3951 1.0235 -0.2508 N 0 0 0 0 0 0 3.9224 4.2124 -0.0290 C 0 0 0 0 0 0 3.7198 5.3434 -0.8573 C 0 0 0 0 0 0 4.5818 6.4540 -0.7776 C 0 0 0 0 0 0 5.6581 6.4487 0.1289 C 0 0 0 0 0 0 5.8706 5.3311 0.9572 C 0 0 0 0 0 0 5.0084 4.2203 0.8801 C 0 0 0 0 0 0 -2.2757 5.6395 -0.5448 H 0 0 0 0 0 0 -3.0170 5.1226 -2.0598 H 0 0 0 0 0 0 -3.9970 5.2543 -0.5962 H 0 0 0 0 0 0 -4.5345 2.4526 -0.1912 H 0 0 0 0 0 0 -2.7760 0.3832 0.1884 H 0 0 0 0 0 0 -0.0605 0.2157 -0.3702 H 0 0 0 0 0 0 2.4089 0.0200 -0.3246 H 0 0 0 0 0 0 2.8975 5.3697 -1.5581 H 0 0 0 0 0 0 4.4143 7.3115 -1.4128 H 0 0 0 0 0 0 6.3194 7.3012 0.1894 H 0 0 0 0 0 0 6.6966 5.3237 1.6534 H 0 0 0 0 0 0 5.1912 3.3727 1.5250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03863504 > 22.6302 > 8.45045e-05 > 1 > ZINC03863504-1133 $$$$ ZINC03863718 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.6177 -4.6511 -0.9639 C 0 0 0 0 0 0 -5.9405 -3.2987 -1.0393 C 0 0 0 0 0 0 -4.5416 -3.1982 -0.9104 C 0 0 0 0 0 0 -3.9136 -1.9399 -0.9782 C 0 0 0 0 0 0 -4.6721 -0.7635 -1.1748 C 0 0 0 0 0 0 -6.0750 -0.8752 -1.3025 C 0 0 0 0 0 0 -6.7056 -2.1324 -1.2342 C 0 0 0 0 0 0 -4.0246 0.5429 -1.2389 C 0 0 0 0 0 0 -4.4409 1.7675 -1.6796 C 0 0 0 0 0 0 -3.3562 2.6626 -1.4642 C 0 0 0 0 0 0 -2.3514 1.9256 -0.9027 C 0 0 0 0 0 0 -2.7508 0.6333 -0.7615 O 0 0 0 0 0 0 -1.0442 2.2875 -0.4518 C 0 0 0 0 0 0 -0.2059 1.7728 0.4743 C 0 0 0 0 0 0 -0.3724 0.7035 1.4427 C 0 0 0 0 0 0 0.6939 0.5418 2.1393 N 0 0 0 0 0 0 1.5843 1.4490 1.7112 N 0 0 0 0 0 0 1.1379 2.2299 0.7357 C 0 0 0 0 0 0 1.7639 3.1374 0.1963 O 0 0 0 0 0 0 -1.5639 -0.1635 1.7242 C 0 0 0 0 0 0 -6.8844 -4.8800 0.0679 H 0 0 0 0 0 0 -7.5264 -4.6651 -1.5663 H 0 0 0 0 0 0 -5.9582 -5.4372 -1.3322 H 0 0 0 0 0 0 -3.9436 -4.0856 -0.7612 H 0 0 0 0 0 0 -2.8383 -1.8888 -0.8872 H 0 0 0 0 0 0 -6.6840 0.0050 -1.4489 H 0 0 0 0 0 0 -7.7799 -2.1967 -1.3312 H 0 0 0 0 0 0 -5.4080 1.9864 -2.1050 H 0 0 0 0 0 0 -3.3167 3.7189 -1.6870 H 0 0 0 0 0 0 -0.6280 3.1063 -1.0237 H 0 0 0 0 0 0 2.4999 1.5036 2.1313 H 0 0 0 0 0 0 -1.6700 -0.9328 0.9610 H 0 0 0 0 0 0 -1.4684 -0.6675 2.6864 H 0 0 0 0 0 0 -2.4783 0.4277 1.7581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03863718 > -0.46998 > 0.000101261 > 1 > ZINC03863718-1134 $$$$ ZINC03863719 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0457 1.0800 0.0052 C 0 0 0 0 0 0 -0.7254 1.5659 1.2143 C 0 0 0 0 0 0 -2.1201 1.7478 1.1412 C 0 0 0 0 0 0 -2.8355 2.1970 2.2680 C 0 0 0 0 0 0 -2.1702 2.4702 3.4851 C 0 0 0 0 0 0 -0.7706 2.2821 3.5476 C 0 0 0 0 0 0 -0.0531 1.8331 2.4227 C 0 0 0 0 0 0 -2.9127 2.9365 4.6542 C 0 0 0 0 0 0 -4.2382 3.1963 4.8649 C 0 0 0 0 0 0 -4.3569 3.6260 6.2157 C 0 0 0 0 0 0 -3.0961 3.6012 6.7438 C 0 0 0 0 0 0 -2.2128 3.1823 5.7980 O 0 0 0 0 0 0 -2.6137 3.9293 8.0524 C 0 0 0 0 0 0 -1.3834 3.9168 8.6135 C 0 0 0 0 0 0 -1.0719 4.2869 9.9743 C 0 0 0 0 0 0 0.1801 4.1764 10.2260 N 0 0 0 0 0 0 0.7571 3.7437 9.0951 N 0 0 0 0 0 0 -0.0824 3.5590 8.0817 C 0 0 0 0 0 0 0.2470 3.1683 6.9684 O 0 0 0 0 0 0 -2.0284 4.7540 11.0318 C 0 0 0 0 0 0 0.1008 -0.0087 0.0089 H 0 0 0 0 0 0 1.0612 1.4767 0.0081 H 0 0 0 0 0 0 -0.4377 1.3985 -0.9186 H 0 0 0 0 0 0 -2.6475 1.5430 0.2209 H 0 0 0 0 0 0 -3.9041 2.3287 2.1850 H 0 0 0 0 0 0 -0.2322 2.4813 4.4646 H 0 0 0 0 0 0 1.0159 1.6955 2.4961 H 0 0 0 0 0 0 -5.0226 3.0885 4.1325 H 0 0 0 0 0 0 -5.2566 3.9176 6.7365 H 0 0 0 0 0 0 -3.4145 4.2484 8.7026 H 0 0 0 0 0 0 1.7525 3.5831 9.0581 H 0 0 0 0 0 0 -2.7844 3.9942 11.2281 H 0 0 0 0 0 0 -1.5131 4.9641 11.9698 H 0 0 0 0 0 0 -2.5340 5.6662 10.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03863719 > 1.73395 > 0.000171538 > 1 > ZINC03863719-1135 $$$$ ZINC03866906 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 7.6105 -4.1798 -7.3660 C 0 0 0 0 0 0 7.2210 -2.9497 -6.5733 C 0 0 0 0 0 0 7.9638 -1.7411 -6.6632 C 0 0 0 0 0 0 7.6228 -0.6143 -5.9511 C 0 0 0 0 0 0 6.5391 -0.6484 -5.1319 N 0 0 0 0 0 0 5.9763 0.3140 -4.3152 C 0 0 0 0 0 0 4.8886 -0.2568 -3.7077 C 0 0 0 0 0 0 4.7545 -1.5765 -4.1325 N 0 0 0 0 0 0 5.7478 -1.8054 -4.9864 C 0 0 0 0 0 0 6.1245 -2.9502 -5.7332 C 0 0 0 0 0 0 3.9441 0.3296 -2.7482 C 0 0 0 0 0 0 4.0888 1.6736 -2.3353 C 0 0 0 0 0 0 3.1895 2.2440 -1.4118 C 0 0 0 0 0 0 2.1263 1.4789 -0.9001 C 0 0 0 0 0 0 1.9808 0.1331 -1.3022 C 0 0 0 0 0 0 2.8833 -0.4396 -2.2189 C 0 0 0 0 0 0 0.9396 -0.6359 -0.7434 N 0 0 0 0 0 0 -0.0323 -0.0936 -0.0041 C 0 0 0 0 0 0 -0.9022 -0.7793 0.5252 O 0 0 0 0 0 0 -0.0428 1.4423 0.1233 C 0 0 0 0 0 0 1.2658 2.0286 0.0228 O 0 0 0 0 0 0 7.0456 -4.2230 -8.2976 H 0 0 0 0 0 0 8.6733 -4.1677 -7.6097 H 0 0 0 0 0 0 7.4072 -5.0882 -6.7981 H 0 0 0 0 0 0 8.8323 -1.6986 -7.3155 H 0 0 0 0 0 0 8.1745 0.3167 -6.0039 H 0 0 0 0 0 0 6.4084 1.2980 -4.2536 H 0 0 0 0 0 0 5.5118 -3.8363 -5.6186 H 0 0 0 0 0 0 4.8965 2.2750 -2.7230 H 0 0 0 0 0 0 3.3132 3.2691 -1.0955 H 0 0 0 0 0 0 2.7701 -1.4708 -2.5206 H 0 0 0 0 0 0 0.9287 -1.6319 -0.8896 H 0 0 0 0 0 0 -0.6823 1.8559 -0.6568 H 0 0 0 0 0 0 -0.4818 1.7223 1.0811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03866906 > 0.254635 > 0.000137402 > 1 > ZINC03866906-1136 $$$$ ZINC03866906 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 7.4363 -4.0586 -7.5696 C 0 0 0 0 0 0 7.1459 -2.9162 -6.6165 C 0 0 0 0 0 0 8.1180 -1.9055 -6.3487 C 0 0 0 0 0 0 7.8695 -0.8570 -5.4860 C 0 0 0 0 0 0 6.6400 -0.8061 -4.8779 N 0 0 0 0 0 0 6.2190 0.1656 -3.9959 C 0 0 0 0 0 0 4.9402 -0.2421 -3.6831 C 0 0 0 0 0 0 5.7302 -1.7313 -5.1137 C 0 0 0 0 0 0 5.9260 -2.8008 -5.9693 C 0 0 0 0 0 0 3.9282 0.3516 -2.8098 C 0 0 0 0 0 0 3.8189 1.7568 -2.7226 C 0 0 0 0 0 0 2.8522 2.3484 -1.8856 C 0 0 0 0 0 0 1.9809 1.5403 -1.1340 C 0 0 0 0 0 0 2.0952 0.1346 -1.2076 C 0 0 0 0 0 0 3.0634 -0.4610 -2.0416 C 0 0 0 0 0 0 1.2495 -0.6568 -0.4033 N 0 0 0 0 0 0 0.2147 -0.1450 0.2703 C 0 0 0 0 0 0 -0.4798 -0.8441 0.9995 O 0 0 0 0 0 0 -0.0975 1.3487 0.0572 C 0 0 0 0 0 0 1.0615 2.1242 -0.2942 O 0 0 0 0 0 0 7.0994 -3.8091 -8.5765 H 0 0 0 0 0 0 8.5056 -4.2700 -7.6127 H 0 0 0 0 0 0 6.9305 -4.9723 -7.2554 H 0 0 0 0 0 0 9.0887 -1.9578 -6.8395 H 0 0 0 0 0 0 8.5844 -0.0694 -5.2583 H 0 0 0 0 0 0 6.8006 1.0161 -3.6613 H 0 0 0 0 0 0 5.1317 -3.5248 -6.1200 H 0 0 0 0 0 0 4.4722 2.3949 -3.3001 H 0 0 0 0 0 0 2.7740 3.4244 -1.8168 H 0 0 0 0 0 0 3.1531 -1.5365 -2.0708 H 0 0 0 0 0 0 1.4255 -1.6418 -0.2936 H 0 0 0 0 0 0 -0.8467 1.4445 -0.7292 H 0 0 0 0 0 0 -0.5340 1.7597 0.9679 H 0 0 0 0 0 0 4.6568 -1.4145 -4.3902 N 0 3 0 0 0 0 3.7719 -1.9025 -4.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 10 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 34 2 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03866906 > 40.2015 > 9.88638e-05 > 1 > ZINC03866906-1137 $$$$ ZINC03866925 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.6292 2.1201 -0.6666 C 0 0 0 0 0 0 2.3629 1.4372 -0.1831 C 0 0 0 0 0 0 1.2232 2.1476 0.1212 C 0 0 0 0 0 0 0.0624 1.4716 0.5676 C 0 0 0 0 0 0 0.0620 0.1015 0.7011 C 0 0 0 0 0 0 1.2282 -0.6429 0.3904 C 0 0 0 0 0 0 2.3681 0.0764 -0.0520 N 0 0 0 0 0 0 3.3528 -0.8696 -0.2804 C 0 0 0 0 0 0 2.8040 -2.0899 0.0060 C 0 0 0 0 0 0 1.4904 -1.9482 0.4321 N 0 0 0 0 0 0 3.4310 -3.4500 -0.0721 C 0 0 0 0 0 0 4.5687 -3.5390 -1.4872 S 0 0 0 0 0 0 5.3019 -5.2085 -1.3897 C 0 0 0 0 0 0 6.3184 -5.5842 -2.1092 N 0 0 0 0 0 0 3.8398 -5.7838 0.0409 H 0 0 0 0 0 0 6.8414 -6.8819 -1.9902 C 0 0 0 0 0 0 7.8038 -7.2556 -2.6567 O 0 0 0 0 0 0 6.1920 -7.7827 -1.0339 C 0 0 0 0 0 0 5.1420 -7.3319 -0.3267 C 0 0 0 0 0 0 4.6642 -6.0439 -0.4768 N 0 0 0 0 0 0 3.9050 1.7510 -1.6551 H 0 0 0 0 0 0 3.4993 3.2004 -0.7336 H 0 0 0 0 0 0 4.4535 1.9202 0.0188 H 0 0 0 0 0 0 1.2115 3.2294 0.0185 H 0 0 0 0 0 0 -0.8363 2.0337 0.8067 H 0 0 0 0 0 0 -0.8157 -0.4356 1.0401 H 0 0 0 0 0 0 4.3294 -0.5800 -0.6338 H 0 0 0 0 0 0 3.9802 -3.6623 0.8454 H 0 0 0 0 0 0 2.6595 -4.2120 -0.1842 H 0 0 0 0 0 0 6.5566 -8.7920 -0.9098 H 0 0 0 0 0 0 4.6096 -7.9388 0.3914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC03866925 > 2.81149 > 6.50081e-05 > 1 > ZINC03866925-1138 $$$$ ZINC03866925 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5085 2.0143 1.0366 C 0 0 0 0 0 0 2.0086 0.8855 0.1499 C 0 0 0 0 0 0 0.7395 0.8902 -0.3956 C 0 0 0 0 0 0 0.3122 -0.1883 -1.2187 C 0 0 0 0 0 0 1.1644 -1.2440 -1.4756 C 0 0 0 0 0 0 2.4186 -1.1780 -0.8973 C 0 0 0 0 0 0 2.8338 -0.1857 -0.1294 N 0 0 0 0 0 0 4.1246 -0.3636 0.3286 C 0 0 0 0 0 0 4.4995 -1.5709 -0.2269 C 0 0 0 0 0 0 5.8306 -2.2488 -0.0502 C 0 0 0 0 0 0 5.6690 -3.7062 1.0279 S 0 0 0 0 0 0 4.8909 -4.9348 -0.0643 C 0 0 0 0 0 0 4.3979 -4.7118 -1.2500 N 0 0 0 0 0 0 5.2803 -6.3439 1.4651 H 0 0 0 0 0 0 3.8136 -5.7602 -1.9818 C 0 0 0 0 0 0 3.3003 -5.5544 -3.0782 O 0 0 0 0 0 0 3.8212 -7.0943 -1.3758 C 0 0 0 0 0 0 4.3455 -7.2450 -0.1466 C 0 0 0 0 0 0 4.8761 -6.1761 0.5517 N 0 0 0 0 0 0 3.3893 2.4864 0.5999 H 0 0 0 0 0 0 1.7486 2.7863 1.1633 H 0 0 0 0 0 0 2.7674 1.6400 2.0278 H 0 0 0 0 0 0 0.0644 1.7202 -0.1954 H 0 0 0 0 0 0 -0.6882 -0.1812 -1.6468 H 0 0 0 0 0 0 0.8885 -2.0910 -2.0972 H 0 0 0 0 0 0 4.6510 0.3281 0.9741 H 0 0 0 0 0 0 6.2514 -2.5532 -1.0095 H 0 0 0 0 0 0 6.5533 -1.5696 0.4027 H 0 0 0 0 0 0 3.4130 -7.9388 -1.9134 H 0 0 0 0 0 0 4.3913 -8.1967 0.3648 H 0 0 0 0 0 0 3.4215 -2.0452 -0.9767 N 0 3 0 0 0 0 3.4401 -2.9524 -1.4447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 18 2 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03866925 > 12.7083 > 0.000129258 > 1 > ZINC03866925-1139 $$$$ ZINC03866995 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 10.3472 5.8153 -1.4362 C 0 0 0 0 0 0 9.1477 5.2480 -0.7053 C 0 0 0 0 0 0 9.0897 5.2248 0.7151 C 0 0 0 0 0 0 8.0109 4.7129 1.3979 C 0 0 0 0 0 0 6.9125 4.1861 0.6825 C 0 0 0 0 0 0 5.7633 3.6394 1.0703 N 0 0 0 0 0 0 5.0640 3.3002 -0.0917 C 0 0 0 0 0 0 5.8139 3.6531 -1.1860 C 0 0 0 0 0 0 6.9890 4.2163 -0.7236 N 0 0 0 0 0 0 8.0647 4.7267 -1.3870 C 0 0 0 0 0 0 3.7282 2.6628 -0.0428 C 0 0 0 0 0 0 3.0835 2.3494 -1.2619 C 0 0 0 0 0 0 1.8127 1.7427 -1.2808 C 0 0 0 0 0 0 1.1609 1.4372 -0.0744 C 0 0 0 0 0 0 1.7842 1.7405 1.1509 C 0 0 0 0 0 0 3.0561 2.3477 1.1721 C 0 0 0 0 0 0 3.6155 2.6205 2.3866 O 0 0 0 0 0 0 -0.0698 0.8497 -0.1046 O 0 0 0 0 0 0 11.0864 5.0334 -1.6134 H 0 0 0 0 0 0 10.0565 6.2382 -2.3984 H 0 0 0 0 0 0 10.8195 6.6061 -0.8522 H 0 0 0 0 0 0 9.9225 5.6227 1.2889 H 0 0 0 0 0 0 7.9788 4.7014 2.4808 H 0 0 0 0 0 0 5.6377 3.5640 -2.2446 H 0 0 0 0 0 0 8.0149 4.6966 -2.4689 H 0 0 0 0 0 0 3.5620 2.5733 -2.2018 H 0 0 0 0 0 0 1.3370 1.5112 -2.2229 H 0 0 0 0 0 0 1.2980 1.5129 2.0877 H 0 0 0 0 0 0 4.4704 3.0277 2.2246 H 0 0 0 0 0 0 -0.4276 0.6829 0.7540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03866995 > 12.8593 > 0.000166204 > 1 > ZINC03866995-1140 $$$$ ZINC03866995 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 10.3889 5.7579 -1.4964 C 0 0 0 0 0 0 9.1783 5.2255 -0.7553 C 0 0 0 0 0 0 9.0983 5.2688 0.6705 C 0 0 0 0 0 0 8.0036 4.7866 1.3577 C 0 0 0 0 0 0 6.9874 4.2574 0.5915 C 0 0 0 0 0 0 5.1231 3.3236 -0.1598 C 0 0 0 0 0 0 5.8881 3.6235 -1.2718 C 0 0 0 0 0 0 7.0198 4.1959 -0.7246 N 0 0 0 0 0 0 8.1019 4.6710 -1.4308 C 0 0 0 0 0 0 3.7929 2.6974 -0.0091 C 0 0 0 0 0 0 3.1072 2.3018 -1.1814 C 0 0 0 0 0 0 1.8364 1.6991 -1.1170 C 0 0 0 0 0 0 1.2287 1.4818 0.1315 C 0 0 0 0 0 0 1.8931 1.8676 1.3089 C 0 0 0 0 0 0 3.1667 2.4723 1.2541 C 0 0 0 0 0 0 3.7571 2.8235 2.4436 O 0 0 0 0 0 0 -0.0006 0.9002 0.2181 O 0 0 0 0 0 0 11.0990 4.9536 -1.6933 H 0 0 0 0 0 0 10.1016 6.2016 -2.4506 H 0 0 0 0 0 0 10.8997 6.5263 -0.9144 H 0 0 0 0 0 0 9.9244 5.6940 1.2359 H 0 0 0 0 0 0 7.9275 4.8126 2.4403 H 0 0 0 0 0 0 5.7081 3.4757 -2.3284 H 0 0 0 0 0 0 8.0593 4.5858 -2.5134 H 0 0 0 0 0 0 3.5494 2.4562 -2.1533 H 0 0 0 0 0 0 1.3370 1.4074 -2.0302 H 0 0 0 0 0 0 1.4045 1.6897 2.2564 H 0 0 0 0 0 0 3.2044 2.6029 3.1854 H 0 0 0 0 0 0 -0.3960 0.6633 -0.6081 H 0 0 0 0 0 0 5.8307 3.7274 0.9695 N 0 3 0 0 0 0 5.4376 3.5942 1.9010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 5 30 2 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03866995 > 41.4884 > 0.000177443 > 1 > ZINC03866995-1141 $$$$ ZINC03867146 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 4.4638 5.8961 0.2506 C 0 0 0 0 0 0 3.2161 5.5482 -0.3172 C 0 0 0 0 0 0 2.8198 4.1958 -0.4094 C 0 0 0 0 0 0 3.6941 3.2013 0.0816 C 0 0 0 0 0 0 4.9220 3.5539 0.6328 C 0 0 0 0 0 0 5.3332 4.8943 0.7324 C 0 0 0 0 0 0 5.6848 2.3417 1.0781 C 0 0 0 0 0 0 4.7792 1.1760 0.6210 C 0 0 0 0 0 0 3.5447 1.7902 0.0970 N 0 0 0 0 0 0 2.4057 1.1020 -0.1774 C 0 0 0 0 0 0 1.3021 1.6236 -0.3338 O 0 0 0 0 0 0 2.4877 -0.4011 -0.2294 C 0 0 0 0 0 0 3.3736 -1.0595 -1.1191 C 0 0 0 0 0 0 3.4175 -2.4679 -1.1766 C 0 0 0 0 0 0 2.5529 -3.2068 -0.3513 C 0 0 0 0 0 0 1.6319 -2.5713 0.5363 C 0 0 0 0 0 0 1.6103 -1.1648 0.5752 C 0 0 0 0 0 0 0.8850 -3.5019 1.2399 N 0 0 0 0 0 0 1.3584 -4.6507 0.7676 C 0 0 0 0 0 0 2.3288 -4.5584 -0.1565 N 0 0 0 0 0 0 2.7746 -5.3420 -0.6045 H 0 0 0 0 0 0 4.7530 6.9351 0.3148 H 0 0 0 0 0 0 2.5586 6.3226 -0.6848 H 0 0 0 0 0 0 1.8653 3.9485 -0.8509 H 0 0 0 0 0 0 6.2881 5.1531 1.1661 H 0 0 0 0 0 0 6.6697 2.3060 0.6113 H 0 0 0 0 0 0 5.8068 2.3570 2.1618 H 0 0 0 0 0 0 4.5674 0.4943 1.4464 H 0 0 0 0 0 0 5.2809 0.6136 -0.1654 H 0 0 0 0 0 0 4.0107 -0.4794 -1.7737 H 0 0 0 0 0 0 4.0930 -2.9667 -1.8547 H 0 0 0 0 0 0 0.9036 -0.6697 1.2244 H 0 0 0 0 0 0 0.9777 -5.6025 1.1132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC03867146 > 40.6337 > 0.000147245 > 1 > ZINC03867146-1142 $$$$ ZINC03867146 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 4.4620 5.8987 0.2063 C 0 0 0 0 0 0 3.2320 5.5362 -0.3897 C 0 0 0 0 0 0 2.8424 4.1811 -0.4683 C 0 0 0 0 0 0 3.7058 3.1990 0.0660 C 0 0 0 0 0 0 4.9167 3.5660 0.6442 C 0 0 0 0 0 0 5.3206 4.9093 0.7305 C 0 0 0 0 0 0 5.6722 2.3666 1.1320 C 0 0 0 0 0 0 4.7872 1.1887 0.6637 C 0 0 0 0 0 0 3.5612 1.7887 0.1021 N 0 0 0 0 0 0 2.4233 1.1009 -0.1764 C 0 0 0 0 0 0 1.3170 1.6172 -0.3227 O 0 0 0 0 0 0 2.4847 -0.4050 -0.2288 C 0 0 0 0 0 0 3.4115 -1.0718 -1.0678 C 0 0 0 0 0 0 3.4461 -2.4814 -1.1704 C 0 0 0 0 0 0 2.5009 -3.1830 -0.4293 C 0 0 0 0 0 0 1.5563 -2.5259 0.3854 C 0 0 0 0 0 0 1.5223 -1.1422 0.5016 C 0 0 0 0 0 0 1.1900 -4.7423 0.5311 C 0 0 0 0 0 0 2.2460 -4.5483 -0.3112 N 0 0 0 0 0 0 2.7485 -5.2958 -0.7775 H 0 0 0 0 0 0 4.7464 6.9401 0.2592 H 0 0 0 0 0 0 2.5846 6.3035 -0.7898 H 0 0 0 0 0 0 1.9011 3.9269 -0.9333 H 0 0 0 0 0 0 6.2624 5.1820 1.1850 H 0 0 0 0 0 0 6.6724 2.3328 0.6982 H 0 0 0 0 0 0 5.7604 2.4025 2.2186 H 0 0 0 0 0 0 4.5651 0.5148 1.4925 H 0 0 0 0 0 0 5.3200 0.6281 -0.1031 H 0 0 0 0 0 0 4.0989 -0.4868 -1.6674 H 0 0 0 0 0 0 4.1632 -2.9685 -1.8177 H 0 0 0 0 0 0 0.7874 -0.6153 1.0977 H 0 0 0 0 0 0 0.7616 -5.7000 0.8090 H 0 0 0 0 0 0 0.7639 -3.5188 0.9581 N 0 3 0 0 0 0 -0.0167 -3.3721 1.5893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 2 0 0 0 19 20 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03867146 > 78.3288 > 0.000137316 > 1 > ZINC03867146-1143 $$$$ ZINC03867197 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.3795 1.9692 0.0196 C 0 0 0 0 0 0 0.0593 1.1849 -0.0105 C 0 0 0 0 0 0 -0.7160 1.4022 -1.3185 C 0 0 0 0 0 0 -0.7949 1.5036 1.1919 C 0 0 0 0 0 0 -1.2438 0.6678 2.2428 C 0 0 0 0 0 0 -1.0820 -0.7596 2.5727 C 0 0 0 0 0 0 -1.7852 -1.1717 3.8231 C 0 0 0 0 0 0 -2.4835 -0.2835 4.5892 C 0 0 0 0 0 0 -2.6081 1.0531 4.2067 N 0 0 0 0 0 0 -1.9740 1.4579 3.0500 C 0 0 0 0 0 0 -2.0161 2.7256 2.5804 O 0 0 0 0 0 0 -1.2564 2.7421 1.3917 N 0 0 0 0 0 0 -3.2238 -0.7057 5.7914 C 0 0 0 0 0 0 -3.8908 -1.9501 5.8270 C 0 0 0 0 0 0 -4.5867 -2.3471 6.9858 C 0 0 0 0 0 0 -4.6143 -1.5065 8.1152 C 0 0 0 0 0 0 -3.9443 -0.2682 8.0868 C 0 0 0 0 0 0 -3.2492 0.1314 6.9285 C 0 0 0 0 0 0 -0.4333 -1.5436 1.8817 O 0 0 0 0 0 0 1.9380 1.7554 0.9313 H 0 0 0 0 0 0 2.0140 1.7077 -0.8271 H 0 0 0 0 0 0 1.2015 3.0447 -0.0153 H 0 0 0 0 0 0 0.3236 0.1279 0.0236 H 0 0 0 0 0 0 -0.1126 1.1323 -2.1851 H 0 0 0 0 0 0 -1.6198 0.7926 -1.3407 H 0 0 0 0 0 0 -1.0167 2.4445 -1.4316 H 0 0 0 0 0 0 -1.7096 -2.2116 4.1051 H 0 0 0 0 0 0 -3.8860 -2.6015 4.9654 H 0 0 0 0 0 0 -5.1006 -3.2973 7.0076 H 0 0 0 0 0 0 -5.1471 -1.8127 9.0041 H 0 0 0 0 0 0 -3.9594 0.3735 8.9559 H 0 0 0 0 0 0 -2.7251 1.0758 6.9247 H 0 0 0 0 0 0 -3.1888 1.6880 4.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03867197 > -19.4304 > 8.36546e-05 > 1 > ZINC03867197-1144 $$$$ ZINC03867352 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 4.3328 -0.4863 0.0331 C 0 0 0 0 0 0 3.4764 0.7655 0.0162 C 0 0 0 0 0 0 4.0610 2.0129 0.0103 C 0 0 0 0 0 0 3.2559 3.1772 -0.0074 C 0 0 0 0 0 0 1.8832 3.0746 -0.0201 C 0 0 0 0 0 0 1.3038 1.8405 -0.0163 N 0 0 0 0 0 0 2.0590 0.6439 0.0015 C 0 0 0 0 0 0 1.2444 -0.4083 0.0003 N 0 0 0 0 0 0 -0.0555 0.0902 -0.0173 C 0 0 0 0 0 0 -0.0254 1.4603 -0.0276 C 0 0 0 0 0 0 -1.2121 -0.8147 -0.0230 C 0 0 0 0 0 0 -2.5257 -0.2938 -0.0500 C 0 0 0 0 0 0 -3.6419 -1.1546 -0.0518 C 0 0 0 0 0 0 -3.4559 -2.5485 -0.0395 C 0 0 0 0 0 0 -2.1464 -3.0755 -0.0044 C 0 0 0 0 0 0 -1.0309 -2.2161 0.0051 C 0 0 0 0 0 0 -1.9763 -4.4737 0.0574 N 0 0 0 0 0 0 -2.9908 -5.3257 -0.1163 C 0 0 0 0 0 0 -2.8434 -6.5393 -0.0041 O 0 0 0 0 0 0 -4.3539 -4.7228 -0.5083 C 0 0 0 0 0 0 -4.5468 -3.3872 -0.0128 O 0 0 0 0 0 0 4.3157 -0.9631 -0.9472 H 0 0 0 0 0 0 5.3680 -0.2669 0.2946 H 0 0 0 0 0 0 3.9429 -1.1993 0.7608 H 0 0 0 0 0 0 5.1437 2.1046 0.0188 H 0 0 0 0 0 0 3.7233 4.1584 -0.0114 H 0 0 0 0 0 0 1.2200 3.9316 -0.0339 H 0 0 0 0 0 0 -0.8053 2.2022 -0.0415 H 0 0 0 0 0 0 -2.6847 0.7734 -0.0649 H 0 0 0 0 0 0 -4.6420 -0.7473 -0.0636 H 0 0 0 0 0 0 -0.0311 -2.6241 0.0360 H 0 0 0 0 0 0 -1.0640 -4.8516 0.2534 H 0 0 0 0 0 0 -4.4373 -4.7179 -1.5954 H 0 0 0 0 0 0 -5.1531 -5.3589 -0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03867352 > 6.48026 > 0.000143738 > 1 > ZINC03867352-1145 $$$$ ZINC03867352 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.2401 -0.4785 -0.5684 C 0 0 0 0 0 0 3.4377 0.7528 -0.1844 C 0 0 0 0 0 0 4.0487 1.9708 0.0465 C 0 0 0 0 0 0 3.2658 3.1040 0.4040 C 0 0 0 0 0 0 1.8930 2.9929 0.5212 C 0 0 0 0 0 0 1.3214 1.7621 0.2831 N 0 0 0 0 0 0 2.0598 0.7159 -0.0470 C 0 0 0 0 0 0 -0.0699 0.1338 0.0377 C 0 0 0 0 0 0 -0.0265 1.4763 0.3509 C 0 0 0 0 0 0 -1.1978 -0.7899 -0.0822 C 0 0 0 0 0 0 -2.4339 -0.3224 -0.5800 C 0 0 0 0 0 0 -3.5329 -1.1957 -0.7008 C 0 0 0 0 0 0 -3.4038 -2.5465 -0.3325 C 0 0 0 0 0 0 -2.1736 -3.0159 0.1780 C 0 0 0 0 0 0 -1.0727 -2.1443 0.3036 C 0 0 0 0 0 0 -2.0815 -4.3602 0.5937 N 0 0 0 0 0 0 -3.0402 -5.2567 0.3412 C 0 0 0 0 0 0 -2.9603 -6.4088 0.7526 O 0 0 0 0 0 0 -4.2273 -4.7957 -0.5262 C 0 0 0 0 0 0 -4.4898 -3.3857 -0.4221 O 0 0 0 0 0 0 3.9251 -0.8534 -1.5432 H 0 0 0 0 0 0 5.3074 -0.2599 -0.6260 H 0 0 0 0 0 0 4.1030 -1.2714 0.1681 H 0 0 0 0 0 0 5.1285 2.0656 -0.0448 H 0 0 0 0 0 0 3.7512 4.0625 0.5852 H 0 0 0 0 0 0 1.2331 3.8154 0.7894 H 0 0 0 0 0 0 -0.8149 2.1755 0.6023 H 0 0 0 0 0 0 -2.5503 0.7094 -0.8787 H 0 0 0 0 0 0 -4.4794 -0.8338 -1.0774 H 0 0 0 0 0 0 -0.1452 -2.5130 0.7151 H 0 0 0 0 0 0 -1.2869 -4.6762 1.1249 H 0 0 0 0 0 0 -4.0233 -5.0481 -1.5671 H 0 0 0 0 0 0 -5.1230 -5.3438 -0.2327 H 0 0 0 0 0 0 1.2310 -0.3119 -0.2093 N 0 3 0 0 0 0 1.4915 -1.2462 -0.4920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 34 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03867352 > 43.5184 > 8.74036e-05 > 1 > ZINC03867352-1146 $$$$ ZINC03867579 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.7934 1.3076 -2.1676 C 0 0 0 0 0 0 4.0198 0.4501 -1.4846 C 0 0 0 0 0 0 3.6745 0.5845 -0.0170 C 0 0 0 0 0 0 2.2375 0.5753 0.2055 N 0 0 0 0 0 0 1.4960 1.8241 0.2088 C 0 0 0 0 0 0 0.0633 1.3350 0.1564 C 0 0 0 0 0 0 -0.9167 2.0860 0.1496 O 0 0 0 0 0 0 0.0708 -0.1346 0.1117 C 0 0 0 0 0 0 1.3752 -0.5077 0.1363 C 0 0 0 0 0 0 1.8020 -1.8195 0.0906 N 0 0 0 0 0 0 -1.1369 -0.9889 0.0591 C 0 0 0 0 0 0 -2.3828 -0.4799 -0.0079 N 0 0 0 0 0 0 -2.5674 0.5147 -0.0201 H 0 0 0 0 0 0 -3.2665 -1.5413 -0.0422 C 0 0 0 0 0 0 -4.6662 -1.6512 -0.1112 C 0 0 0 0 0 0 -5.2482 -2.9349 -0.1279 C 0 0 0 0 0 0 -4.4311 -4.0848 -0.0758 C 0 0 0 0 0 0 -3.0262 -3.9612 -0.0062 C 0 0 0 0 0 0 -2.4210 -2.6877 0.0118 C 0 0 0 0 0 0 -1.0848 -2.3290 0.0769 N 0 0 0 0 0 0 5.2287 2.1749 -1.6932 H 0 0 0 0 0 0 5.0011 1.1515 -3.2162 H 0 0 0 0 0 0 3.6002 -0.4091 -1.9898 H 0 0 0 0 0 0 4.1090 1.4978 0.3922 H 0 0 0 0 0 0 4.1270 -0.2451 0.5273 H 0 0 0 0 0 0 1.7296 2.4321 -0.6652 H 0 0 0 0 0 0 1.6780 2.3961 1.1184 H 0 0 0 0 0 0 1.0841 -2.5423 0.1311 H 0 0 0 0 0 0 2.7217 -2.1020 0.3920 H 0 0 0 0 0 0 -5.2867 -0.7689 -0.1509 H 0 0 0 0 0 0 -6.3237 -3.0408 -0.1810 H 0 0 0 0 0 0 -4.8839 -5.0668 -0.0891 H 0 0 0 0 0 0 -2.3987 -4.8373 0.0339 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC03867579 > 50.4362 > 8.46753e-05 > 1 > ZINC03867579-1147 $$$$ ZINC03867579 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9039 1.3593 -2.0396 C 0 0 0 0 0 0 4.0948 0.4633 -1.4544 C 0 0 0 0 0 0 3.6619 0.5208 -0.0048 C 0 0 0 0 0 0 2.2119 0.5293 0.1315 N 0 0 0 0 0 0 1.5002 1.8005 0.0958 C 0 0 0 0 0 0 0.0585 1.3361 0.0704 C 0 0 0 0 0 0 -0.9266 2.0758 0.0450 O 0 0 0 0 0 0 0.0466 -0.1265 0.0853 C 0 0 0 0 0 0 1.3339 -0.5407 0.1190 C 0 0 0 0 0 0 1.7349 -1.8656 0.1410 N 0 0 0 0 0 0 -1.1755 -0.9498 0.0447 C 0 0 0 0 0 0 -2.4613 -0.4961 0.0426 N 0 0 0 0 0 0 -2.6896 0.4943 0.0659 H 0 0 0 0 0 0 -3.3371 -1.5783 -0.0035 C 0 0 0 0 0 0 -4.7271 -1.6400 -0.0235 C 0 0 0 0 0 0 -5.3015 -2.9291 -0.0734 C 0 0 0 0 0 0 -4.5016 -4.0915 -0.1018 C 0 0 0 0 0 0 -3.0915 -4.0167 -0.0814 C 0 0 0 0 0 0 -2.5367 -2.7414 -0.0318 C 0 0 0 0 0 0 5.3048 2.2015 -1.4937 H 0 0 0 0 0 0 5.1805 1.2640 -3.0801 H 0 0 0 0 0 0 3.7198 -0.3644 -2.0385 H 0 0 0 0 0 0 4.0835 1.4055 0.4766 H 0 0 0 0 0 0 4.0775 -0.3394 0.5214 H 0 0 0 0 0 0 1.7420 2.3737 -0.7999 H 0 0 0 0 0 0 1.7020 2.4014 0.9830 H 0 0 0 0 0 0 2.1469 -2.1270 1.0321 H 0 0 0 0 0 0 2.4746 -2.0545 -0.5283 H 0 0 0 0 0 0 -5.3536 -0.7582 -0.0028 H 0 0 0 0 0 0 -6.3804 -3.0314 -0.0908 H 0 0 0 0 0 0 -4.9840 -5.0613 -0.1403 H 0 0 0 0 0 0 -2.4923 -4.9169 -0.1041 H 0 0 0 0 0 0 -1.2138 -2.3085 -0.0014 N 0 3 0 0 0 0 -0.3574 -2.8539 -0.0142 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03867579 > 63.9321 > 6.55987e-05 > 1 > ZINC03867579-1148 $$$$ ZINC03867854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.9750 -6.6922 0.0323 C 0 0 0 0 0 0 -3.5640 -6.6502 0.0303 C 0 0 0 0 0 0 -2.8853 -5.4122 0.0370 C 0 0 0 0 0 0 -3.6081 -4.2018 0.0458 C 0 0 0 0 0 0 -5.0321 -4.2689 0.0476 C 0 0 0 0 0 0 -5.7198 -5.4954 0.0410 C 0 0 0 0 0 0 -5.4225 -2.9430 0.0566 N 0 0 0 0 0 0 -6.3496 -2.5540 0.0603 H 0 0 0 0 0 0 -4.3063 -2.1991 0.0593 C 0 0 0 0 0 0 -3.1679 -2.8907 0.0534 N 0 0 0 0 0 0 -4.4261 -0.4481 0.0707 S 0 0 0 0 0 0 -2.6524 -0.0314 0.0476 C 0 0 0 0 0 0 -2.3565 1.4757 0.0458 C 0 0 0 0 0 0 -3.3107 2.2575 0.0351 O 0 0 0 0 0 0 -1.0850 1.9519 0.0564 N 0 0 0 0 0 0 -0.8180 3.3919 0.0647 C 0 0 0 0 0 0 0.6845 3.5506 0.3181 C 0 0 0 0 0 0 1.2766 2.1692 0.0527 C 0 0 0 0 0 0 0.0662 1.2509 0.0394 C 0 0 0 0 0 0 0.2108 0.0305 0.0126 O 0 0 0 0 0 0 -5.4840 -7.6471 0.0271 H 0 0 0 0 0 0 -2.9985 -7.5722 0.0235 H 0 0 0 0 0 0 -1.8067 -5.3750 0.0355 H 0 0 0 0 0 0 -6.7988 -5.5266 0.0425 H 0 0 0 0 0 0 -2.2082 -0.4826 -0.8400 H 0 0 0 0 0 0 -2.1856 -0.4860 0.9217 H 0 0 0 0 0 0 -1.4030 3.9081 0.8289 H 0 0 0 0 0 0 -1.0956 3.8120 -0.9040 H 0 0 0 0 0 0 0.8630 3.8386 1.3554 H 0 0 0 0 0 0 1.1258 4.3187 -0.3182 H 0 0 0 0 0 0 1.9907 1.8682 0.8195 H 0 0 0 0 0 0 1.7673 2.1228 -0.9197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 M END > ZINC03867854 > -20.6409 > 0.000103466 > 1 > ZINC03867854-1149 $$$$ ZINC03867854 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.0281 -6.7204 0.0298 C 0 0 0 0 0 0 -3.6171 -6.7164 0.0214 C 0 0 0 0 0 0 -2.8831 -5.5100 0.0252 C 0 0 0 0 0 0 -3.6231 -4.3312 0.0376 C 0 0 0 0 0 0 -5.0355 -4.3350 0.0459 C 0 0 0 0 0 0 -5.7689 -5.5182 0.0423 C 0 0 0 0 0 0 -5.4353 -3.0006 0.0573 N 0 0 0 0 0 0 -6.3819 -2.6414 0.0652 H 0 0 0 0 0 0 -4.3362 -2.2032 0.0561 C 0 0 0 0 0 0 -4.3573 -0.4499 0.0680 S 0 0 0 0 0 0 -2.6034 0.0221 0.0558 C 0 0 0 0 0 0 -2.3335 1.5360 0.0533 C 0 0 0 0 0 0 -3.3041 2.2922 0.0437 O 0 0 0 0 0 0 -1.0656 2.0188 0.0608 N 0 0 0 0 0 0 -0.8005 3.4585 0.0606 C 0 0 0 0 0 0 0.7046 3.6176 0.3048 C 0 0 0 0 0 0 1.2982 2.2322 0.0585 C 0 0 0 0 0 0 0.0860 1.3174 0.0504 C 0 0 0 0 0 0 0.2143 0.0906 0.0349 O 0 0 0 0 0 0 -5.5514 -7.6699 0.0265 H 0 0 0 0 0 0 -3.0883 -7.6628 0.0119 H 0 0 0 0 0 0 -1.8008 -5.5281 0.0187 H 0 0 0 0 0 0 -6.8509 -5.5426 0.0485 H 0 0 0 0 0 0 -2.1454 -0.4126 -0.8329 H 0 0 0 0 0 0 -2.1332 -0.4135 0.9376 H 0 0 0 0 0 0 -1.3810 3.9787 0.8256 H 0 0 0 0 0 0 -1.0825 3.8767 -0.9078 H 0 0 0 0 0 0 0.8891 3.9246 1.3357 H 0 0 0 0 0 0 1.1436 4.3758 -0.3454 H 0 0 0 0 0 0 2.0090 1.9422 0.8328 H 0 0 0 0 0 0 1.7957 2.1767 -0.9102 H 0 0 0 0 0 0 -3.2299 -2.9948 0.0442 N 0 3 0 0 0 0 -2.2821 -2.6379 0.0410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03867854 > 8.04843 > 8.39032e-05 > 1 > ZINC03867854-1150 $$$$ ZINC03867961 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.3442 -1.3452 -0.8250 C 0 0 0 0 0 0 1.5237 -0.2058 -0.2928 C 0 0 0 0 0 0 0.1464 -0.1492 0.0540 C 0 0 0 0 0 0 -0.0890 1.1393 0.4470 C 0 0 0 0 0 0 1.0836 1.8242 0.3925 O 0 0 0 0 0 0 2.0941 0.9690 -0.0730 N 0 0 0 0 0 0 -1.2880 1.9101 0.8907 C 0 0 0 0 0 0 -0.8459 -1.2637 -0.0757 C 0 0 0 0 0 0 -0.7036 -2.1269 -0.9436 O 0 0 0 0 0 0 -1.8249 -1.2789 0.8448 N 0 0 0 0 0 0 -2.9097 -2.1770 0.9561 C 0 0 0 0 0 0 -3.0969 -3.2181 0.1298 N 0 0 0 0 0 0 -2.4709 -3.4415 -0.6342 H 0 0 0 0 0 0 -4.2518 -3.8503 0.5537 C 0 0 0 0 0 0 -4.9692 -4.9779 0.1178 C 0 0 0 0 0 0 -6.1418 -5.3469 0.8074 C 0 0 0 0 0 0 -6.5815 -4.5917 1.9159 C 0 0 0 0 0 0 -5.8539 -3.4606 2.3459 C 0 0 0 0 0 0 -4.6775 -3.0699 1.6737 C 0 0 0 0 0 0 -3.8136 -2.0094 1.9147 N 0 0 0 0 0 0 2.0264 -1.6128 -1.8325 H 0 0 0 0 0 0 3.4039 -1.0919 -0.8665 H 0 0 0 0 0 0 2.2381 -2.2293 -0.1971 H 0 0 0 0 0 0 -1.5099 1.7140 1.9394 H 0 0 0 0 0 0 -1.1194 2.9817 0.7802 H 0 0 0 0 0 0 -2.1639 1.6494 0.2967 H 0 0 0 0 0 0 -1.8022 -0.5609 1.5492 H 0 0 0 0 0 0 -4.6303 -5.5534 -0.7303 H 0 0 0 0 0 0 -6.7079 -6.2119 0.4873 H 0 0 0 0 0 0 -7.4822 -4.8818 2.4397 H 0 0 0 0 0 0 -6.1883 -2.8826 3.1930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC03867961 > -14.4111 > 5.13945e-05 > 1 > ZINC03867961-1151 $$$$ ZINC03867961 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2921 -1.4357 -0.8208 C 0 0 0 0 0 0 1.5256 -0.2551 -0.2968 C 0 0 0 0 0 0 0.1538 -0.1287 0.0609 C 0 0 0 0 0 0 -0.0184 1.1800 0.4227 C 0 0 0 0 0 0 1.1852 1.8031 0.3603 O 0 0 0 0 0 0 2.1507 0.8913 -0.0894 N 0 0 0 0 0 0 -1.1746 2.0269 0.8395 C 0 0 0 0 0 0 -0.8853 -1.1983 -0.0418 C 0 0 0 0 0 0 -0.8423 -2.0436 -0.9350 O 0 0 0 0 0 0 -1.8114 -1.2202 0.9321 N 0 0 0 0 0 0 -2.8789 -2.1536 1.0332 C 0 0 0 0 0 0 -3.1473 -3.1571 0.1532 N 0 0 0 0 0 0 -2.5752 -3.3263 -0.6728 H 0 0 0 0 0 0 -4.2684 -3.8581 0.5879 C 0 0 0 0 0 0 -4.9361 -4.9536 0.0493 C 0 0 0 0 0 0 -6.0602 -5.4219 0.7635 C 0 0 0 0 0 0 -6.4801 -4.8064 1.9617 C 0 0 0 0 0 0 -5.7951 -3.6949 2.5002 C 0 0 0 0 0 0 -4.6879 -3.2399 1.7890 C 0 0 0 0 0 0 1.9273 -1.7301 -1.8048 H 0 0 0 0 0 0 3.3551 -1.2115 -0.9182 H 0 0 0 0 0 0 2.1955 -2.2939 -0.1568 H 0 0 0 0 0 0 -1.3587 1.9370 1.9095 H 0 0 0 0 0 0 -0.9718 3.0778 0.6276 H 0 0 0 0 0 0 -2.0806 1.7535 0.2996 H 0 0 0 0 0 0 -1.7077 -0.5210 1.6510 H 0 0 0 0 0 0 -4.6265 -5.4371 -0.8682 H 0 0 0 0 0 0 -6.6150 -6.2732 0.3856 H 0 0 0 0 0 0 -7.3488 -5.1998 2.4773 H 0 0 0 0 0 0 -6.1352 -3.2399 3.4209 H 0 0 0 0 0 0 -3.8029 -2.1865 2.0354 N 0 3 0 0 0 0 -3.8391 -1.5590 2.8285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03867961 > 21.6818 > 6.50644e-05 > 1 > ZINC03867961-1152 $$$$ ZINC03868182 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9942 8.8823 4.4609 C 0 0 0 0 0 0 2.9701 8.1524 5.1919 C 0 0 0 0 0 0 3.1756 6.7720 4.9514 C 0 0 0 0 0 0 2.3756 6.1722 3.9650 C 0 0 0 0 0 0 1.4318 6.8793 3.2574 C 0 0 0 0 0 0 1.2021 8.2481 3.4730 C 0 0 0 0 0 0 0.7817 5.9339 2.3166 C 0 0 0 0 0 0 -0.1458 6.1915 1.5485 O 0 0 0 0 0 0 1.3954 4.7438 2.5074 N 0 0 0 0 0 0 2.3403 4.7675 3.4827 C 0 0 0 0 0 0 3.0397 3.8476 3.9070 O 0 0 0 0 0 0 0.9791 3.5981 1.8116 N 0 0 0 0 0 0 1.8532 2.8272 1.0605 C 0 0 0 0 0 0 1.4970 1.9104 0.1432 C 0 0 0 0 0 0 2.5304 1.0899 -0.6082 C 0 0 0 0 0 0 2.2962 -0.4196 -0.4237 C 0 0 0 0 0 0 0.8313 -0.7887 -0.5584 C 0 0 0 0 0 0 -0.1642 0.1106 -0.4734 C 0 0 0 0 0 0 0.0464 1.5947 -0.2141 C 0 0 0 0 0 0 1.8542 9.9350 4.6620 H 0 0 0 0 0 0 3.5629 8.6569 5.9417 H 0 0 0 0 0 0 3.9122 6.1997 5.4984 H 0 0 0 0 0 0 0.4541 8.7867 2.9080 H 0 0 0 0 0 0 0.0127 3.6233 1.5143 H 0 0 0 0 0 0 2.8972 2.9888 1.2952 H 0 0 0 0 0 0 3.5416 1.3560 -0.2977 H 0 0 0 0 0 0 2.4526 1.3454 -1.6658 H 0 0 0 0 0 0 2.6377 -0.7376 0.5621 H 0 0 0 0 0 0 2.8786 -0.9773 -1.1577 H 0 0 0 0 0 0 0.6033 -1.8330 -0.7184 H 0 0 0 0 0 0 -1.1874 -0.2170 -0.5892 H 0 0 0 0 0 0 -0.2260 2.1446 -1.1154 H 0 0 0 0 0 0 -0.6320 1.9086 0.5785 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03868182 > 50.2279 > 8.45077e-05 > 1 > ZINC03868182-1153 $$$$ ZINC03868741 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.0383 0.5980 0.4195 C 0 0 0 0 0 0 5.4362 1.9877 0.4471 C 0 0 0 0 0 0 6.2099 3.0833 0.9039 C 0 0 0 0 0 0 5.6660 4.3853 0.9303 C 0 0 0 0 0 0 4.3385 4.5470 0.4992 C 0 0 0 0 0 0 3.5565 3.4843 0.0615 C 0 0 0 0 0 0 4.1016 2.1833 0.0194 C 0 0 0 0 0 0 2.2289 4.0314 -0.3089 C 0 0 0 0 0 0 1.1670 3.4670 -0.7420 N 0 0 0 0 0 0 1.0710 2.0810 -0.8577 C 0 0 0 0 0 0 1.0972 1.5067 -2.1449 C 0 0 0 0 0 0 0.9858 0.1141 -2.3068 C 0 0 0 0 0 0 0.8350 -0.7110 -1.1783 C 0 0 0 0 0 0 0.7902 -0.1443 0.1099 C 0 0 0 0 0 0 0.9020 1.2583 0.2864 C 0 0 0 0 0 0 0.8749 1.8765 1.5206 O 0 0 0 0 0 0 0.6518 1.0785 2.6722 C 0 0 0 0 0 0 2.3707 5.5214 -0.0602 C 0 0 0 0 0 0 1.5192 6.3864 -0.2613 O 0 0 0 0 0 0 3.6045 5.7307 0.4158 N 0 0 0 0 0 0 5.8931 0.1061 1.3816 H 0 0 0 0 0 0 5.5716 -0.0149 -0.3525 H 0 0 0 0 0 0 7.1081 0.6406 0.2125 H 0 0 0 0 0 0 7.2282 2.9277 1.2310 H 0 0 0 0 0 0 6.2565 5.2244 1.2683 H 0 0 0 0 0 0 3.5206 1.3463 -0.3349 H 0 0 0 0 0 0 1.2022 2.1402 -3.0137 H 0 0 0 0 0 0 1.0090 -0.3174 -3.2969 H 0 0 0 0 0 0 0.7449 -1.7806 -1.3006 H 0 0 0 0 0 0 0.6671 -0.8102 0.9493 H 0 0 0 0 0 0 -0.3042 0.5561 2.6168 H 0 0 0 0 0 0 1.4547 0.3543 2.8160 H 0 0 0 0 0 0 0.6257 1.7201 3.5529 H 0 0 0 0 0 0 3.9645 6.6364 0.6672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC03868741 > 41.8259 > 6.24382e-05 > 1 > ZINC03868741-1154 $$$$ ZINC03868779 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8964 -3.9501 1.9647 C 0 0 0 0 0 0 0.6003 -2.5198 1.5624 C 0 0 0 0 0 0 -0.7054 -1.9959 1.7296 C 0 0 0 0 0 0 -0.9980 -0.6650 1.3623 C 0 0 0 0 0 0 0.0463 0.1100 0.8306 C 0 0 0 0 0 0 1.3348 -0.3833 0.6588 C 0 0 0 0 0 0 1.6319 -1.7132 1.0265 C 0 0 0 0 0 0 2.1557 0.7079 0.0808 C 0 0 0 0 0 0 3.3877 0.7548 -0.2582 N 0 0 0 0 0 0 4.2172 -0.3515 -0.1158 C 0 0 0 0 0 0 4.9738 -0.5230 1.0608 C 0 0 0 0 0 0 5.8125 -1.6444 1.2104 C 0 0 0 0 0 0 5.9141 -2.6069 0.1751 C 0 0 0 0 0 0 5.1694 -2.4157 -1.0055 C 0 0 0 0 0 0 4.3322 -1.2942 -1.1573 C 0 0 0 0 0 0 6.7027 -3.7344 0.2385 O 0 0 0 0 0 0 7.5056 -3.9256 1.3940 C 0 0 0 0 0 0 1.1814 1.8642 -0.0471 C 0 0 0 0 0 0 1.4273 2.9881 -0.4816 O 0 0 0 0 0 0 -0.0051 1.4375 0.4032 N 0 0 0 0 0 0 1.1408 -4.0001 3.0260 H 0 0 0 0 0 0 0.0351 -4.5925 1.7791 H 0 0 0 0 0 0 1.7398 -4.3495 1.4001 H 0 0 0 0 0 0 -1.4883 -2.6163 2.1423 H 0 0 0 0 0 0 -1.9928 -0.2628 1.4887 H 0 0 0 0 0 0 2.6244 -2.1192 0.9061 H 0 0 0 0 0 0 4.9094 0.2065 1.8550 H 0 0 0 0 0 0 6.3691 -1.7402 2.1294 H 0 0 0 0 0 0 5.2465 -3.1367 -1.8058 H 0 0 0 0 0 0 3.7752 -1.1621 -2.0733 H 0 0 0 0 0 0 8.0827 -4.8435 1.2830 H 0 0 0 0 0 0 8.2129 -3.1059 1.5281 H 0 0 0 0 0 0 6.8943 -4.0272 2.2916 H 0 0 0 0 0 0 -0.8349 2.0068 0.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC03868779 > 38.1366 > 8.91047e-05 > 1 > ZINC03868779-1155 $$$$ ZINC03873620 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.5286 2.5215 2.4143 C 0 0 0 0 0 0 -2.5012 1.8225 1.1936 C 0 0 0 0 0 0 -2.3309 0.4256 1.2177 C 0 0 0 0 0 0 -2.1517 -0.1997 2.4659 C 0 0 0 0 0 0 -2.1859 0.4608 3.6438 N 0 0 0 0 0 0 -2.3637 1.7951 3.6038 C 0 0 0 0 0 0 -2.2901 -0.3411 -0.1053 C 0 0 2 0 0 0 -2.7592 0.3085 -0.8469 H 0 0 0 0 0 0 -3.1408 -1.6320 -0.0441 C 0 0 0 0 0 0 -3.1664 -2.3532 -1.3960 C 0 0 0 0 0 0 -1.7282 -2.6287 -1.8450 C 0 0 0 0 0 0 -0.9247 -1.3206 -1.8900 C 0 0 0 0 0 0 -0.9379 -0.6148 -0.6092 N 0 0 0 0 0 0 -0.0013 0.3533 -0.4929 C 0 0 0 0 0 0 1.0848 0.1276 0.3721 C 0 0 0 0 0 0 2.0889 1.1047 0.5456 C 0 0 0 0 0 0 1.9957 2.3204 -0.1687 C 0 0 0 0 0 0 0.9162 2.5530 -1.0395 C 0 0 0 0 0 0 -0.0827 1.5801 -1.2071 C 0 0 0 0 0 0 3.2187 0.8573 1.4596 N 0 3 0 0 0 0 3.2903 -0.2299 2.0271 O 0 0 0 0 0 0 4.0518 1.7476 1.6135 O 0 5 0 0 0 0 -2.6511 3.5930 2.4251 H 0 0 0 0 0 0 -2.5979 2.3468 0.2526 H 0 0 0 0 0 0 -1.9819 -1.2633 2.5347 H 0 0 0 0 0 0 -2.3740 2.3029 4.5567 H 0 0 0 0 0 0 -4.1589 -1.3866 0.2586 H 0 0 0 0 0 0 -2.7431 -2.3133 0.7070 H 0 0 0 0 0 0 -3.6670 -1.7260 -2.1349 H 0 0 0 0 0 0 -3.7313 -3.2819 -1.3245 H 0 0 0 0 0 0 -1.7235 -3.0976 -2.8289 H 0 0 0 0 0 0 -1.2481 -3.3276 -1.1595 H 0 0 0 0 0 0 -1.3324 -0.6586 -2.6564 H 0 0 0 0 0 0 0.1061 -1.5245 -2.1817 H 0 0 0 0 0 0 1.1351 -0.8041 0.9130 H 0 0 0 0 0 0 2.7507 3.0821 -0.0523 H 0 0 0 0 0 0 0.8425 3.4821 -1.5840 H 0 0 0 0 0 0 -1.1147 1.8732 -2.0576 O 0 5 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 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 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 27 1 0 0 0 9 28 1 0 0 0 10 11 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 38 -1 M END > ZINC03873620 > 7_S_13_3_9_8 > -43.3279 > 0.000104248 > 1 > 7_S_13_3_9_8 > 7_S_13_3_9_8 > ZINC03873620-1156 $$$$ ZINC03873671 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.3894 -1.1136 0.4098 C 0 0 0 0 0 0 -0.0400 0.3404 0.5069 C 0 0 0 0 0 0 -1.4049 0.6434 0.7010 C 0 0 0 0 0 0 -1.8293 1.9811 0.8170 C 0 0 0 0 0 0 -0.8900 3.0267 0.7458 C 0 0 0 0 0 0 0.4726 2.7329 0.5515 C 0 0 0 0 0 0 0.9013 1.3967 0.4167 C 0 0 0 0 0 0 2.2761 1.1426 0.2072 N 0 0 0 0 0 0 3.2416 1.2484 1.1921 C 0 0 0 0 0 0 4.4452 0.8928 0.6531 C 0 0 0 0 0 0 4.2209 0.5597 -0.7111 C 0 0 0 0 0 0 2.8931 0.7483 -0.9776 C 0 0 0 0 0 0 2.1493 0.5346 -2.1813 C 0 0 0 0 0 0 1.5054 1.4141 -2.9744 C 0 0 0 0 0 0 1.4725 2.8571 -2.8612 C 0 0 0 0 0 0 2.0206 3.6146 -2.0649 O 0 0 0 0 0 0 0.6985 3.2331 -3.8790 N 0 0 0 0 0 0 0.2586 2.2132 -4.6167 C 0 0 0 0 0 0 -0.4625 2.2853 -5.6038 O 0 0 0 0 0 0 0.7533 1.0997 -4.0844 N 0 0 0 0 0 0 1.3174 -1.2838 0.9568 H 0 0 0 0 0 0 -0.3669 -1.7768 0.8298 H 0 0 0 0 0 0 0.5466 -1.3938 -0.6311 H 0 0 0 0 0 0 -2.1349 -0.1505 0.7669 H 0 0 0 0 0 0 -2.8759 2.2051 0.9663 H 0 0 0 0 0 0 -1.2117 4.0539 0.8376 H 0 0 0 0 0 0 1.1941 3.5354 0.4868 H 0 0 0 0 0 0 2.9743 1.5586 2.1922 H 0 0 0 0 0 0 5.3859 0.8693 1.1842 H 0 0 0 0 0 0 4.9601 0.2308 -1.4271 H 0 0 0 0 0 0 2.0597 -0.5082 -2.4431 H 0 0 0 0 0 0 0.4768 4.1930 -4.0768 H 0 0 0 0 0 0 0.5936 0.1643 -4.4203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03873671 > -3.18681 > 0.000118007 > 1 > ZINC03873671-1157 $$$$ ZINC03880449 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.0727 6.5245 -3.6161 C 0 0 0 0 0 0 -3.0225 5.5106 -4.0553 C 0 0 0 0 0 0 -2.9924 5.1533 -5.2298 O 0 0 0 0 0 0 -2.0702 4.9931 -3.0262 C 0 0 0 0 0 0 -1.0359 4.1173 -3.4322 C 0 0 0 0 0 0 -0.1187 3.6026 -2.4959 C 0 0 0 0 0 0 -0.2396 3.9539 -1.1365 C 0 0 0 0 0 0 -1.2578 4.8350 -0.7160 C 0 0 0 0 0 0 -2.1718 5.3485 -1.6588 C 0 0 0 0 0 0 0.7072 3.4275 -0.1796 N 0 0 0 0 0 0 1.4718 4.4254 0.5970 C 0 0 0 0 0 0 2.7520 3.8890 1.2049 C 0 0 0 0 0 0 3.7793 4.7822 1.5748 C 0 0 0 0 0 0 4.9647 4.2937 2.1568 C 0 0 0 0 0 0 5.1256 2.9127 2.3763 C 0 0 0 0 0 0 4.1011 2.0179 2.0136 C 0 0 0 0 0 0 2.9148 2.5065 1.4266 C 0 0 0 0 0 0 1.8045 1.5597 1.0347 C 0 0 0 0 0 0 0.8190 2.0835 0.0229 C 0 0 0 0 0 0 0.1259 0.1861 -0.4255 H 0 0 0 0 0 0 -3.5984 7.4012 -3.1761 H 0 0 0 0 0 0 -4.6582 6.8503 -4.4762 H 0 0 0 0 0 0 -4.7527 6.0813 -2.8895 H 0 0 0 0 0 0 -0.9386 3.8465 -4.4764 H 0 0 0 0 0 0 0.6777 2.9531 -2.8329 H 0 0 0 0 0 0 -1.3564 5.1172 0.3230 H 0 0 0 0 0 0 -2.9493 6.0167 -1.3153 H 0 0 0 0 0 0 1.7122 5.2748 -0.0448 H 0 0 0 0 0 0 0.8448 4.8040 1.4049 H 0 0 0 0 0 0 3.6697 5.8468 1.4190 H 0 0 0 0 0 0 5.7524 4.9789 2.4393 H 0 0 0 0 0 0 6.0366 2.5419 2.8261 H 0 0 0 0 0 0 4.2376 0.9602 2.1922 H 0 0 0 0 0 0 1.2649 1.2822 1.9416 H 0 0 0 0 0 0 2.2608 0.6466 0.6485 H 0 0 0 0 0 0 0.0286 1.1794 -0.6058 N 0 3 0 0 0 0 -0.6808 1.4632 -1.2724 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 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 19 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 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 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 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 2 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03880449 > 73.9687 > 0.00011484 > 1 > ZINC03880449-1158 $$$$ ZINC03884059 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3634 1.1887 -0.1681 C 0 0 0 0 0 0 1.0894 1.8080 -0.1530 O 0 0 0 0 0 0 -0.0009 1.0617 0.1027 C 0 0 0 0 0 0 0.0446 -0.1484 0.3307 O 0 0 0 0 0 0 -1.2671 1.8508 0.0826 C 0 0 0 0 0 0 -1.2820 3.2408 -0.1784 C 0 0 0 0 0 0 -2.4978 3.9538 -0.1898 C 0 0 0 0 0 0 -3.7301 3.3062 0.0563 C 0 0 0 0 0 0 -3.7056 1.9164 0.3142 C 0 0 0 0 0 0 -2.4942 1.1971 0.3282 C 0 0 0 0 0 0 -5.0036 4.0607 0.0551 C 0 0 0 0 0 0 -5.0752 5.4105 0.4551 C 0 0 0 0 0 0 -6.3139 6.0694 0.4251 C 0 0 0 0 0 0 -7.4501 5.3608 -0.0061 C 0 0 0 0 0 0 -7.2810 4.0129 -0.3850 C 0 0 0 0 0 0 -6.0953 3.3799 -0.3539 N 0 0 0 0 0 0 -8.6559 5.9530 -0.0517 N 0 0 0 0 0 0 2.4076 0.4101 -0.9309 H 0 0 0 0 0 0 3.1335 1.9273 -0.3894 H 0 0 0 0 0 0 2.5886 0.7401 0.8004 H 0 0 0 0 0 0 -0.3641 3.7756 -0.3757 H 0 0 0 0 0 0 -2.4796 5.0119 -0.4038 H 0 0 0 0 0 0 -4.6327 1.3945 0.5046 H 0 0 0 0 0 0 -2.5130 0.1346 0.5283 H 0 0 0 0 0 0 -4.1964 5.9354 0.7949 H 0 0 0 0 0 0 -6.3857 7.1026 0.7314 H 0 0 0 0 0 0 -8.1223 3.4248 -0.7219 H 0 0 0 0 0 0 -9.4792 5.4492 -0.3537 H 0 0 0 0 0 0 -8.7950 6.9146 0.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03884059 > -12.0462 > 5.84022e-05 > 1 > ZINC03884059-1159 $$$$ ZINC03884059 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.3501 1.1505 -0.2666 C 0 0 0 0 0 0 1.0775 1.7751 -0.2362 O 0 0 0 0 0 0 0.0074 1.0647 0.1588 C 0 0 0 0 0 0 0.0595 -0.1169 0.5003 O 0 0 0 0 0 0 -1.2601 1.8555 0.1405 C 0 0 0 0 0 0 -1.2962 3.2089 -0.2685 C 0 0 0 0 0 0 -2.5108 3.9230 -0.2716 C 0 0 0 0 0 0 -3.7166 3.3053 0.1267 C 0 0 0 0 0 0 -3.6763 1.9551 0.5414 C 0 0 0 0 0 0 -2.4637 1.2389 0.5468 C 0 0 0 0 0 0 -4.9812 4.0583 0.1186 C 0 0 0 0 0 0 -5.1194 5.3664 0.6307 C 0 0 0 0 0 0 -6.3716 6.0119 0.5752 C 0 0 0 0 0 0 -7.4710 5.3357 -0.0012 C 0 0 0 0 0 0 -7.2796 4.0303 -0.5048 C 0 0 0 0 0 0 -8.6757 5.9222 -0.0712 N 0 0 0 0 0 0 2.3497 0.2994 -0.9489 H 0 0 0 0 0 0 3.1051 1.8592 -0.6068 H 0 0 0 0 0 0 2.6350 0.7995 0.7262 H 0 0 0 0 0 0 -0.3921 3.7117 -0.5846 H 0 0 0 0 0 0 -2.5044 4.9540 -0.5964 H 0 0 0 0 0 0 -4.5707 1.4516 0.8797 H 0 0 0 0 0 0 -2.4552 0.2066 0.8727 H 0 0 0 0 0 0 -4.2709 5.8699 1.0747 H 0 0 0 0 0 0 -6.4792 7.0125 0.9723 H 0 0 0 0 0 0 -8.0571 3.4361 -0.9671 H 0 0 0 0 0 0 -9.4904 5.4736 -0.4741 H 0 0 0 0 0 0 -8.8521 6.8563 0.2818 H 0 0 0 0 0 0 -6.0605 3.4525 -0.4257 N 0 3 0 0 0 0 -5.9342 2.5121 -0.8049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 26 1 0 0 0 15 29 2 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03884059 > 35.3202 > 7.5725e-05 > 1 > ZINC03884059-1160 $$$$ ZINC03885565 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.7578 0.1209 0.1299 C 0 0 0 0 0 0 -3.6352 -0.9186 0.0694 C 0 0 0 0 0 0 -2.3837 -0.2528 0.0528 O 0 0 0 0 0 0 -1.2507 -0.9765 0.0025 C 0 0 0 0 0 0 -1.2272 -2.2065 -0.0348 O 0 0 0 0 0 0 -0.0209 -0.1307 -0.0055 C 0 0 0 0 0 0 -0.0852 1.2860 0.0124 C 0 0 0 0 0 0 1.0966 2.0553 0.0025 C 0 0 0 0 0 0 2.3497 1.4193 -0.0153 C 0 0 0 0 0 0 2.4273 0.0032 -0.0389 C 0 0 0 0 0 0 1.2449 -0.7625 -0.0346 C 0 0 0 0 0 0 3.6294 -0.5993 -0.0845 N 0 0 0 0 0 0 3.5325 2.1889 -0.0572 N 0 0 0 0 0 0 4.0889 3.0072 -1.0328 C 0 0 0 0 0 0 5.2457 3.5021 -0.4720 C 0 0 0 0 0 0 5.3866 3.0056 0.8256 N 0 0 0 0 0 0 4.3254 2.2375 1.0189 C 0 0 0 0 0 0 -4.7268 0.7834 -0.7354 H 0 0 0 0 0 0 -5.7339 -0.3642 0.1440 H 0 0 0 0 0 0 -4.6770 0.7343 1.0275 H 0 0 0 0 0 0 -3.7399 -1.5342 -0.8254 H 0 0 0 0 0 0 -3.6905 -1.5829 0.9332 H 0 0 0 0 0 0 -1.0365 1.7987 0.0309 H 0 0 0 0 0 0 1.0552 3.1338 0.0093 H 0 0 0 0 0 0 1.3068 -1.8420 -0.0478 H 0 0 0 0 0 0 3.7351 -1.3802 -0.7118 H 0 0 0 0 0 0 4.3524 0.1120 -0.2111 H 0 0 0 0 0 0 3.6508 3.1706 -2.0083 H 0 0 0 0 0 0 5.9796 4.1741 -0.8941 H 0 0 0 0 0 0 4.1403 1.7064 1.9435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 30 1 0 0 0 M END > ZINC03885565 > 17.7969 > 5.4582e-05 > 1 > ZINC03885565-1161 $$$$ ZINC03885565 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.7259 0.1685 0.0121 C 0 0 0 0 0 0 -3.6105 -0.8794 0.0571 C 0 0 0 0 0 0 -2.3526 -0.2248 0.0270 O 0 0 0 0 0 0 -1.2254 -0.9585 0.0587 C 0 0 0 0 0 0 -1.2103 -2.1880 0.1123 O 0 0 0 0 0 0 0.0131 -0.1269 0.0213 C 0 0 0 0 0 0 -0.0328 1.2852 -0.0429 C 0 0 0 0 0 0 1.1579 2.0360 -0.0683 C 0 0 0 0 0 0 2.4131 1.3910 -0.0365 C 0 0 0 0 0 0 2.4664 -0.0285 0.0092 C 0 0 0 0 0 0 1.2698 -0.7704 0.0500 C 0 0 0 0 0 0 3.6316 -0.7007 0.0096 N 0 0 0 0 0 0 3.5870 2.1864 -0.0095 N 0 0 0 0 0 0 3.8450 3.2692 -0.8192 C 0 0 0 0 0 0 5.0744 3.7614 -0.4587 C 0 0 0 0 0 0 4.6200 2.0127 0.8303 C 0 0 0 0 0 0 -4.6677 0.7666 -0.8975 H 0 0 0 0 0 0 -5.7057 -0.3090 0.0342 H 0 0 0 0 0 0 -4.6658 0.8442 0.8655 H 0 0 0 0 0 0 -3.6967 -1.5571 -0.7937 H 0 0 0 0 0 0 -3.6950 -1.4797 0.9644 H 0 0 0 0 0 0 -0.9812 1.8053 -0.0623 H 0 0 0 0 0 0 1.0919 3.1140 -0.0908 H 0 0 0 0 0 0 1.3020 -1.8513 0.0932 H 0 0 0 0 0 0 3.5227 -1.7017 0.1341 H 0 0 0 0 0 0 4.2156 -0.5355 -0.8002 H 0 0 0 0 0 0 3.1496 3.6001 -1.5820 H 0 0 0 0 0 0 5.6443 4.5985 -0.8455 H 0 0 0 0 0 0 4.6939 1.2326 1.5734 H 0 0 0 0 0 0 5.5239 2.9632 0.5599 N 0 3 0 0 0 0 6.4119 3.0704 1.0408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 30 1 0 0 0 16 29 1 0 0 0 16 30 2 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03885565 > 37.6636 > 6.62604e-05 > 1 > ZINC03885565-1162 $$$$ ZINC03888995 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1592 0.9317 0.7797 C 0 0 0 0 0 0 -0.5860 1.6645 1.9027 C 0 0 0 0 0 0 -0.4533 3.0667 1.9173 C 0 0 0 0 0 0 0.0999 3.7598 0.8239 C 0 0 0 0 0 0 0.5261 3.0079 -0.3025 C 0 0 0 0 0 0 0.3982 1.6030 -0.3252 C 0 0 0 0 0 0 1.0839 3.6901 -1.4000 C 0 0 0 0 0 0 1.1912 5.0903 -1.3407 C 0 0 0 0 0 0 0.7307 5.7595 -0.1883 C 0 0 0 0 0 0 0.2154 5.1027 0.8714 N 0 0 0 0 0 0 0.8347 7.2729 -0.0548 C 0 0 0 0 0 0 0.1822 8.0426 -1.1939 C 0 0 0 0 0 0 0.9144 8.6273 -2.0744 N 0 0 0 0 0 0 0.2678 9.4250 -3.1116 C 0 0 0 0 0 0 -1.1048 8.8474 -3.5304 C 0 0 0 0 0 0 -1.8851 8.4888 -2.3480 N 0 0 0 0 0 0 -1.3443 8.0376 -1.2043 C 0 0 0 0 0 0 -2.0297 7.6806 -0.2518 O 0 0 0 0 0 0 -0.2601 -0.1454 0.7668 H 0 0 0 0 0 0 -1.0155 1.1539 2.7528 H 0 0 0 0 0 0 -0.7800 3.6363 2.7730 H 0 0 0 0 0 0 0.7252 1.0381 -1.1854 H 0 0 0 0 0 0 1.4254 3.1522 -2.2716 H 0 0 0 0 0 0 1.6212 5.6451 -2.1644 H 0 0 0 0 0 0 0.3903 7.5945 0.8884 H 0 0 0 0 0 0 1.8899 7.5384 0.0042 H 0 0 0 0 0 0 0.9176 9.4845 -3.9860 H 0 0 0 0 0 0 0.1482 10.4506 -2.7569 H 0 0 0 0 0 0 -0.9664 7.9537 -4.1413 H 0 0 0 0 0 0 -1.6559 9.5672 -4.1368 H 0 0 0 0 0 0 -2.8908 8.5172 -2.3953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 M END > ZINC03888995 > 14.0201 > 0.000111743 > 1 > ZINC03888995-1163 $$$$ ZINC03889092 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5475 -4.9773 1.3910 C 0 0 0 0 0 0 -0.7024 -4.1430 0.1151 C 0 0 0 0 0 0 0.3484 -3.0543 0.0194 C 0 0 0 0 0 0 1.5840 -3.3151 -0.6081 C 0 0 0 0 0 0 2.5629 -2.3062 -0.6902 C 0 0 0 0 0 0 2.3094 -1.0257 -0.1555 C 0 0 0 0 0 0 1.0820 -0.7728 0.4922 C 0 0 0 0 0 0 0.1029 -1.7815 0.5745 C 0 0 0 0 0 0 3.2751 -0.0288 -0.2387 N 0 0 0 0 0 0 3.3135 0.7744 -1.2323 C 0 0 0 0 0 0 2.4625 0.8853 -2.4419 C 0 0 0 0 0 0 1.3432 0.1547 -2.8963 C 0 0 0 0 0 0 0.7453 0.5232 -4.1230 C 0 0 0 0 0 0 1.2580 1.6029 -4.8810 C 0 0 0 0 0 0 2.3773 2.3310 -4.4233 C 0 0 0 0 0 0 2.9521 1.9432 -3.2007 C 0 0 0 0 0 0 4.0527 2.5088 -2.5556 N 0 0 0 0 0 0 4.3305 1.8878 -1.4024 C 0 0 0 0 0 0 5.2437 2.1742 -0.6301 O 0 0 0 0 0 0 -1.3096 -5.7548 1.4447 H 0 0 0 0 0 0 0.4282 -5.4627 1.4266 H 0 0 0 0 0 0 -0.6420 -4.3546 2.2811 H 0 0 0 0 0 0 -1.6943 -3.6902 0.0846 H 0 0 0 0 0 0 -0.6341 -4.7880 -0.7619 H 0 0 0 0 0 0 1.7897 -4.2916 -1.0216 H 0 0 0 0 0 0 3.5100 -2.5162 -1.1657 H 0 0 0 0 0 0 0.8894 0.1974 0.9268 H 0 0 0 0 0 0 -0.8332 -1.5757 1.0726 H 0 0 0 0 0 0 0.9387 -0.6714 -2.3315 H 0 0 0 0 0 0 -0.1124 -0.0266 -4.4842 H 0 0 0 0 0 0 0.7888 1.8714 -5.8168 H 0 0 0 0 0 0 2.7731 3.1561 -4.9977 H 0 0 0 0 0 0 4.5761 3.2906 -2.9141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC03889092 > 38.5745 > 0.000110746 > 1 > ZINC03889092-1164 $$$$ ZINC03889574 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2675 9.6401 -0.2605 C 0 0 0 0 0 0 1.9874 8.3087 -0.2057 C 0 0 0 0 0 0 2.0784 7.5054 -1.3606 C 0 0 0 0 0 0 2.7444 6.2660 -1.3104 C 0 0 0 0 0 0 3.3246 5.8191 -0.1013 C 0 0 0 0 0 0 3.2278 6.6250 1.0562 C 0 0 0 0 0 0 2.5620 7.8643 1.0024 C 0 0 0 0 0 0 4.0009 4.5609 -0.0512 N 0 0 0 0 0 0 3.2496 3.4203 -0.0025 C 0 0 0 0 0 0 2.0231 3.4939 0.1165 O 0 0 0 0 0 0 3.9715 2.1311 -0.0538 C 0 0 0 0 0 0 3.3696 0.9205 -0.1697 C 0 0 0 0 0 0 2.0186 0.5252 -0.4191 C 0 0 0 0 0 0 1.2682 -0.5195 0.0454 C 0 0 0 0 0 0 -0.0144 -0.3978 -0.5580 C 0 0 0 0 0 0 0.0488 0.7110 -1.3524 C 0 0 0 0 0 0 1.2835 1.2769 -1.2855 O 0 0 0 0 0 0 5.4331 2.1871 0.0518 C 0 0 0 0 0 0 6.1666 1.2012 0.1242 O 0 0 0 0 0 0 5.9915 3.3996 0.0377 N 0 0 0 0 0 0 5.3610 4.5757 -0.0395 C 0 0 0 0 0 0 6.0346 5.6032 -0.0857 O 0 0 0 0 0 0 0.2123 9.5066 -0.0215 H 0 0 0 0 0 0 1.6958 10.3442 0.4534 H 0 0 0 0 0 0 1.3420 10.0828 -1.2542 H 0 0 0 0 0 0 1.6358 7.8342 -2.2896 H 0 0 0 0 0 0 2.8026 5.6592 -2.2019 H 0 0 0 0 0 0 3.6644 6.2981 1.9884 H 0 0 0 0 0 0 2.4944 8.4710 1.8937 H 0 0 0 0 0 0 4.0252 0.0612 -0.1720 H 0 0 0 0 0 0 1.5994 -1.2765 0.7413 H 0 0 0 0 0 0 -0.8754 -1.0366 -0.4254 H 0 0 0 0 0 0 -0.6539 1.2161 -1.9994 H 0 0 0 0 0 0 6.9975 3.4353 0.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03889574 > -16.1735 > 8.05417e-05 > 1 > ZINC03889574-1165 $$$$ ZINC03889836 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.8464 10.1472 0.6780 C 0 0 0 0 0 0 3.9726 8.9177 0.5404 C 0 0 0 0 0 0 4.2521 7.9561 -0.4512 C 0 0 0 0 0 0 3.4356 6.8156 -0.5790 C 0 0 0 0 0 0 2.3290 6.6238 0.2759 C 0 0 0 0 0 0 2.0570 7.5904 1.2674 C 0 0 0 0 0 0 2.8711 8.7319 1.3995 C 0 0 0 0 0 0 1.4915 5.4370 0.1421 C 0 0 0 0 0 0 0.1281 5.2721 0.1023 C 0 0 0 0 0 0 -0.1399 3.8631 -0.0479 C 0 0 0 0 0 0 -1.2929 3.0515 -0.1867 C 0 0 0 0 0 0 -1.1955 1.6511 -0.3224 C 0 0 0 0 0 0 0.0649 1.0243 -0.3272 C 0 0 0 0 0 0 1.2312 1.8010 -0.2017 C 0 0 0 0 0 0 1.1230 3.1972 -0.0698 C 0 0 0 0 0 0 2.0795 4.1867 0.0484 N 0 0 0 0 0 0 3.0772 4.0509 0.0915 H 0 0 0 0 0 0 -0.8651 6.3737 0.1331 C 0 0 0 0 0 0 -1.9604 6.4483 0.7775 N 0 0 0 0 0 0 -2.1066 5.3217 1.6440 O 0 0 0 0 0 0 4.4553 10.9571 0.0618 H 0 0 0 0 0 0 4.8788 10.4878 1.7134 H 0 0 0 0 0 0 5.8685 9.9371 0.3619 H 0 0 0 0 0 0 5.0906 8.0901 -1.1194 H 0 0 0 0 0 0 3.6545 6.0899 -1.3487 H 0 0 0 0 0 0 1.2208 7.4539 1.9385 H 0 0 0 0 0 0 2.6454 9.4614 2.1640 H 0 0 0 0 0 0 -2.2637 3.5243 -0.1779 H 0 0 0 0 0 0 -2.0934 1.0567 -0.4198 H 0 0 0 0 0 0 0.1346 -0.0498 -0.4296 H 0 0 0 0 0 0 2.1996 1.3249 -0.2111 H 0 0 0 0 0 0 -0.5847 7.2333 -0.4814 H 0 0 0 0 0 0 -2.9055 5.5267 2.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03889836 > 17.8416 > 0.000126326 > 1 > ZINC03889836-1166 $$$$ ZINC03889881 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.7609 -5.1992 0.6466 C 0 0 0 0 0 0 0.5203 -4.4014 0.3024 C 0 0 0 0 0 0 -0.6530 -5.0594 -0.1155 C 0 0 0 0 0 0 -1.8093 -4.3156 -0.4174 C 0 0 0 0 0 0 -1.8017 -2.9090 -0.3122 C 0 0 0 0 0 0 -0.6176 -2.2424 0.0877 C 0 0 0 0 0 0 0.5312 -2.9965 0.4106 C 0 0 0 0 0 0 -0.5743 -0.8543 0.1954 N 0 0 0 0 0 0 -0.1841 -0.1273 -0.7808 C 0 0 0 0 0 0 0.2639 -0.4772 -2.1504 C 0 0 0 0 0 0 0.4027 -1.7081 -2.8277 C 0 0 0 0 0 0 0.8643 -1.6987 -4.1636 C 0 0 0 0 0 0 1.1796 -0.4799 -4.8103 C 0 0 0 0 0 0 1.0369 0.7490 -4.1305 C 0 0 0 0 0 0 0.5763 0.7104 -2.8032 C 0 0 0 0 0 0 0.3547 1.7866 -1.9430 N 0 0 0 0 0 0 -0.0923 1.3867 -0.7459 C 0 0 0 0 0 0 -0.3760 2.1193 0.2003 O 0 0 0 0 0 0 -3.0652 -2.1291 -0.6300 C 0 0 0 0 0 0 1.7789 -5.4216 1.7138 H 0 0 0 0 0 0 1.7856 -6.1412 0.0982 H 0 0 0 0 0 0 2.6633 -4.6404 0.3968 H 0 0 0 0 0 0 -0.6761 -6.1367 -0.1953 H 0 0 0 0 0 0 -2.7060 -4.8334 -0.7247 H 0 0 0 0 0 0 1.4264 -2.4891 0.7403 H 0 0 0 0 0 0 0.1645 -2.6466 -2.3505 H 0 0 0 0 0 0 0.9762 -2.6332 -4.6951 H 0 0 0 0 0 0 1.5311 -0.4906 -5.8323 H 0 0 0 0 0 0 1.2744 1.6827 -4.6198 H 0 0 0 0 0 0 0.5084 2.7496 -2.1934 H 0 0 0 0 0 0 -2.9293 -1.5454 -1.5403 H 0 0 0 0 0 0 -3.9197 -2.7906 -0.7715 H 0 0 0 0 0 0 -3.3018 -1.4448 0.1855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03889881 > 36.2994 > 7.49651e-05 > 1 > ZINC03889881-1167 $$$$ ZINC03890448 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.6115 -3.7409 1.3492 C 0 0 0 0 0 0 4.3202 -2.6274 0.6065 C 0 0 0 0 0 0 5.5759 -2.8616 0.0099 C 0 0 0 0 0 0 6.2438 -1.8210 -0.6675 C 0 0 0 0 0 0 5.6504 -0.5449 -0.7506 C 0 0 0 0 0 0 4.3854 -0.3095 -0.1725 C 0 0 0 0 0 0 3.7311 -1.3495 0.5205 C 0 0 0 0 0 0 3.7987 0.9481 -0.2624 N 0 0 0 0 0 0 3.0277 1.2482 -1.2366 C 0 0 0 0 0 0 2.5771 0.4650 -2.4128 C 0 0 0 0 0 0 2.8425 -0.8523 -2.8458 C 0 0 0 0 0 0 2.2414 -1.3073 -4.0415 C 0 0 0 0 0 0 1.3903 -0.4598 -4.7901 C 0 0 0 0 0 0 1.1273 0.8567 -4.3539 C 0 0 0 0 0 0 1.7380 1.2831 -3.1620 C 0 0 0 0 0 0 1.6266 2.5283 -2.5420 N 0 0 0 0 0 0 2.3463 2.5924 -1.4147 C 0 0 0 0 0 0 2.4327 3.5658 -0.6681 O 0 0 0 0 0 0 7.6009 -2.0686 -1.2928 C 0 0 0 0 0 0 3.8949 -3.7284 2.4019 H 0 0 0 0 0 0 2.5292 -3.6253 1.2833 H 0 0 0 0 0 0 3.8718 -4.7149 0.9341 H 0 0 0 0 0 0 6.0331 -3.8382 0.0820 H 0 0 0 0 0 0 6.1629 0.2582 -1.2603 H 0 0 0 0 0 0 2.7733 -1.1626 0.9845 H 0 0 0 0 0 0 3.4888 -1.5126 -2.2878 H 0 0 0 0 0 0 2.4351 -2.3134 -4.3857 H 0 0 0 0 0 0 0.9388 -0.8236 -5.7022 H 0 0 0 0 0 0 0.4784 1.5083 -4.9214 H 0 0 0 0 0 0 1.0715 3.2884 -2.8991 H 0 0 0 0 0 0 8.3904 -1.8439 -0.5754 H 0 0 0 0 0 0 7.7039 -3.1086 -1.6037 H 0 0 0 0 0 0 7.7453 -1.4389 -2.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03890448 > 40.7193 > 7.62786e-05 > 1 > ZINC03890448-1168 $$$$ ZINC03890450 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3200 -2.9555 -2.5696 C 0 0 0 0 0 0 -0.2875 -2.2774 -1.2158 C 0 0 0 0 0 0 -0.6917 -2.9786 -0.0629 C 0 0 0 0 0 0 -0.6656 -2.3443 1.1929 C 0 0 0 0 0 0 -0.2257 -1.0089 1.3113 C 0 0 0 0 0 0 0.1567 -0.2942 0.1494 C 0 0 0 0 0 0 0.1300 -0.9358 -1.1067 C 0 0 0 0 0 0 0.5970 1.1563 0.2373 C 0 0 0 0 0 0 -0.2031 -0.4082 2.5678 N 0 0 0 0 0 0 0.8275 -0.4864 3.3199 C 0 0 0 0 0 0 2.1460 -1.1341 3.1177 C 0 0 0 0 0 0 2.6994 -1.8656 2.0446 C 0 0 0 0 0 0 4.0183 -2.3585 2.1687 C 0 0 0 0 0 0 4.7698 -2.1229 3.3447 C 0 0 0 0 0 0 4.2137 -1.3891 4.4146 C 0 0 0 0 0 0 2.9006 -0.9108 4.2645 C 0 0 0 0 0 0 2.1521 -0.1654 5.1764 N 0 0 0 0 0 0 0.9339 0.1266 4.7036 C 0 0 0 0 0 0 0.0688 0.7754 5.2894 O 0 0 0 0 0 0 -1.2780 -2.7734 -3.0570 H 0 0 0 0 0 0 0.4722 -2.5741 -3.2145 H 0 0 0 0 0 0 -0.1837 -4.0327 -2.4707 H 0 0 0 0 0 0 -1.0289 -4.0023 -0.1350 H 0 0 0 0 0 0 -0.9830 -2.8877 2.0709 H 0 0 0 0 0 0 0.4248 -0.3939 -1.9936 H 0 0 0 0 0 0 1.5563 1.2291 0.7492 H 0 0 0 0 0 0 0.7011 1.6042 -0.7508 H 0 0 0 0 0 0 -0.1359 1.7407 0.7947 H 0 0 0 0 0 0 2.1412 -2.0528 1.1398 H 0 0 0 0 0 0 4.4555 -2.9208 1.3557 H 0 0 0 0 0 0 5.7770 -2.5069 3.4231 H 0 0 0 0 0 0 4.7833 -1.2047 5.3141 H 0 0 0 0 0 0 2.4887 0.1220 6.0806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC03890450 > 34.7837 > 0.000116722 > 1 > ZINC03890450-1169 $$$$ ZINC03890451 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7757 2.2299 0.2989 C 0 0 0 0 0 0 2.4360 1.5163 0.2831 C 0 0 0 0 0 0 1.3464 2.0748 0.9839 C 0 0 0 0 0 0 0.0949 1.4314 0.9858 C 0 0 0 0 0 0 -0.0827 0.2274 0.2759 C 0 0 0 0 0 0 1.0106 -0.3447 -0.4068 C 0 0 0 0 0 0 2.2678 0.2957 -0.4137 C 0 0 0 0 0 0 3.4225 -0.3414 -1.1656 C 0 0 0 0 0 0 -1.3211 -0.4052 0.2713 N 0 0 0 0 0 0 -2.1814 -0.1661 -0.6432 C 0 0 0 0 0 0 -2.1426 0.7365 -1.8195 C 0 0 0 0 0 0 -1.1613 1.6218 -2.3163 C 0 0 0 0 0 0 -1.4426 2.3563 -3.4908 C 0 0 0 0 0 0 -2.6832 2.2080 -4.1558 C 0 0 0 0 0 0 -3.6620 1.3224 -3.6556 C 0 0 0 0 0 0 -3.3560 0.6048 -2.4865 C 0 0 0 0 0 0 -4.1593 -0.3170 -1.8140 N 0 0 0 0 0 0 -3.5513 -0.8132 -0.7292 C 0 0 0 0 0 0 -4.0241 -1.6409 0.0479 O 0 0 0 0 0 0 4.0870 2.4815 -0.7150 H 0 0 0 0 0 0 3.7276 3.1553 0.8733 H 0 0 0 0 0 0 4.5392 1.5961 0.7503 H 0 0 0 0 0 0 1.4633 2.9992 1.5302 H 0 0 0 0 0 0 -0.7305 1.8654 1.5310 H 0 0 0 0 0 0 0.8763 -1.2801 -0.9305 H 0 0 0 0 0 0 3.7866 0.3274 -1.9455 H 0 0 0 0 0 0 4.2445 -0.5629 -0.4847 H 0 0 0 0 0 0 3.1217 -1.2759 -1.6398 H 0 0 0 0 0 0 -0.2100 1.7482 -1.8220 H 0 0 0 0 0 0 -0.7012 3.0379 -3.8832 H 0 0 0 0 0 0 -2.8821 2.7773 -5.0526 H 0 0 0 0 0 0 -4.6111 1.2055 -4.1587 H 0 0 0 0 0 0 -5.0860 -0.5778 -2.1084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC03890451 > 38.1635 > 7.07458e-05 > 1 > ZINC03890451-1170 $$$$ ZINC03890482 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5105 7.1706 -0.6647 C 0 0 0 0 0 0 0.0438 7.0976 -0.2945 C 0 0 0 0 0 0 -0.6370 8.2517 0.1404 C 0 0 0 0 0 0 -2.0042 8.1825 0.4681 C 0 0 0 0 0 0 -2.7009 6.9598 0.3716 C 0 0 0 0 0 0 -2.0151 5.7927 -0.0460 C 0 0 0 0 0 0 -0.6496 5.8749 -0.3943 C 0 0 0 0 0 0 -2.6733 4.5683 -0.1516 N 0 0 0 0 0 0 -2.7024 3.7287 0.8092 C 0 0 0 0 0 0 -2.1151 3.8356 2.1647 C 0 0 0 0 0 0 -1.3702 4.8266 2.8402 C 0 0 0 0 0 0 -0.9677 4.5769 4.1722 C 0 0 0 0 0 0 -1.3060 3.3607 4.8129 C 0 0 0 0 0 0 -2.0535 2.3761 4.1293 C 0 0 0 0 0 0 -2.4411 2.6495 2.8047 C 0 0 0 0 0 0 -3.2151 1.8443 1.8447 C 0 0 0 0 0 0 -3.3663 2.4512 0.7167 N 0 0 0 0 0 0 -3.6849 0.5979 2.1956 N 0 0 0 0 0 0 -4.1779 6.9105 0.7198 C 0 0 0 0 0 0 1.6181 7.3558 -1.7337 H 0 0 0 0 0 0 2.0116 7.9736 -0.1237 H 0 0 0 0 0 0 2.0175 6.2355 -0.4251 H 0 0 0 0 0 0 -0.1180 9.1964 0.2146 H 0 0 0 0 0 0 -2.5174 9.0768 0.7895 H 0 0 0 0 0 0 -0.1345 4.9886 -0.7358 H 0 0 0 0 0 0 -1.1067 5.7592 2.3659 H 0 0 0 0 0 0 -0.3966 5.3241 4.7045 H 0 0 0 0 0 0 -0.9906 3.1860 5.8316 H 0 0 0 0 0 0 -2.3172 1.4469 4.6102 H 0 0 0 0 0 0 -3.5371 0.1650 3.0925 H 0 0 0 0 0 0 -4.2150 0.0297 1.5521 H 0 0 0 0 0 0 -4.3321 6.3195 1.6225 H 0 0 0 0 0 0 -4.5847 7.9072 0.8885 H 0 0 0 0 0 0 -4.7412 6.4491 -0.0920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03890482 > 21.9823 > 0.000115645 > 1 > ZINC03890482-1171 $$$$ ZINC03891102 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.9456 0.9167 -2.5262 C 0 0 0 0 0 0 -3.1876 0.2163 -1.2001 C 0 0 0 0 0 0 -3.7252 -1.0872 -1.1999 C 0 0 0 0 0 0 -3.9738 -1.7527 0.0135 C 0 0 0 0 0 0 -3.6954 -1.1138 1.2347 C 0 0 0 0 0 0 -3.1576 0.1895 1.2502 C 0 0 0 0 0 0 -2.8809 0.8550 0.0286 C 0 0 0 0 0 0 -2.3385 2.1410 0.0360 N 0 0 0 0 0 0 -1.0739 2.3276 0.0226 C 0 0 0 0 0 0 0.0601 1.3732 -0.0018 C 0 0 0 0 0 0 0.1247 -0.0367 -0.0180 C 0 0 0 0 0 0 1.3945 -0.6571 -0.0403 C 0 0 0 0 0 0 2.5777 0.1195 -0.0463 C 0 0 0 0 0 0 2.5088 1.5294 -0.0301 C 0 0 0 0 0 0 1.2335 2.1197 -0.0080 C 0 0 0 0 0 0 0.9200 3.4794 0.0107 N 0 0 0 0 0 0 -0.4025 3.6877 0.0292 C 0 0 0 0 0 0 -0.9606 4.7835 0.0480 O 0 0 0 0 0 0 -2.8829 0.8608 2.5849 C 0 0 0 0 0 0 -1.8763 1.0166 -2.7111 H 0 0 0 0 0 0 -3.3861 0.3656 -3.3568 H 0 0 0 0 0 0 -3.3881 1.9134 -2.5144 H 0 0 0 0 0 0 -3.9564 -1.5815 -2.1321 H 0 0 0 0 0 0 -4.3902 -2.7495 0.0077 H 0 0 0 0 0 0 -3.9038 -1.6284 2.1613 H 0 0 0 0 0 0 -0.7681 -0.6435 -0.0137 H 0 0 0 0 0 0 1.4601 -1.7359 -0.0529 H 0 0 0 0 0 0 3.5406 -0.3709 -0.0635 H 0 0 0 0 0 0 3.4088 2.1273 -0.0345 H 0 0 0 0 0 0 1.6060 4.2163 0.0104 H 0 0 0 0 0 0 -3.3253 1.8574 2.6058 H 0 0 0 0 0 0 -3.3031 0.2915 3.4139 H 0 0 0 0 0 0 -1.8094 0.9570 2.7458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03891102 > 32.0497 > 8.41111e-05 > 1 > ZINC03891102-1172 $$$$ ZINC03891430 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0956 1.1062 -0.0806 C 0 0 0 0 0 0 -0.6919 1.6168 1.1982 C 0 0 0 0 0 0 -0.0600 1.8738 2.4482 C 0 0 0 0 0 0 -1.0795 2.3115 3.2282 C 0 0 0 0 0 0 -2.2558 2.3193 2.5582 O 0 0 0 0 0 0 -1.9922 1.8815 1.2531 N 0 0 0 0 0 0 -1.0187 2.7265 4.6480 C 0 0 0 0 0 0 0.4411 3.0906 5.0061 C 0 0 2 0 0 0 0.6224 4.0506 4.5192 H 0 0 0 0 0 0 1.5269 2.1374 4.4137 C 0 0 0 0 0 0 1.3188 1.7218 2.9396 C 0 0 0 0 0 0 2.2376 1.2615 2.1888 N 0 0 0 0 0 0 3.4681 1.1611 2.9082 O 0 0 0 0 0 0 0.6164 3.3118 6.5028 C 0 0 0 0 0 0 0.4824 2.2347 7.4068 C 0 0 0 0 0 0 0.6426 2.4439 8.7902 C 0 0 0 0 0 0 0.9375 3.7307 9.2790 C 0 0 0 0 0 0 1.0728 4.8082 8.3831 C 0 0 0 0 0 0 0.9129 4.5999 6.9994 C 0 0 0 0 0 0 0.3210 0.1090 0.0584 H 0 0 0 0 0 0 0.7091 1.7580 -0.4197 H 0 0 0 0 0 0 -0.8378 1.0502 -0.8772 H 0 0 0 0 0 0 -1.3717 1.9010 5.2658 H 0 0 0 0 0 0 -1.6857 3.5690 4.8331 H 0 0 0 0 0 0 1.5739 1.2187 4.9980 H 0 0 0 0 0 0 2.4973 2.6210 4.5307 H 0 0 0 0 0 0 4.0556 0.8082 2.2546 H 0 0 0 0 0 0 0.2574 1.2416 7.0457 H 0 0 0 0 0 0 0.5400 1.6163 9.4772 H 0 0 0 0 0 0 1.0611 3.8910 10.3404 H 0 0 0 0 0 0 1.3003 5.7958 8.7578 H 0 0 0 0 0 0 1.0208 5.4371 6.3248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03891430 > 8_S_14_7_10_9 > 0.726432 > 5.94403e-05 > 1 > 8_S_14_7_10_9 > 8_S_14_7_10_9 > ZINC03891430-1173 $$$$ ZINC03891432 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.9965 0.3799 -4.4766 C 0 0 0 0 0 0 1.6951 0.7164 -3.8096 C 0 0 0 0 0 0 1.4245 0.9622 -2.4332 C 0 0 0 0 0 0 0.0923 1.2160 -2.4184 C 0 0 0 0 0 0 -0.4427 1.1596 -3.6607 O 0 0 0 0 0 0 0.5940 0.8277 -4.5436 N 0 0 0 0 0 0 -0.7528 1.5467 -1.2488 C 0 0 0 0 0 0 -0.0412 1.0715 0.0395 C 0 0 1 0 0 0 -0.1400 -0.0156 0.0345 H 0 0 0 0 0 0 1.4989 1.3267 0.0792 C 0 0 0 0 0 0 2.2635 1.0047 -1.2249 C 0 0 0 0 0 0 3.5192 0.8079 -1.2889 N 0 0 0 0 0 0 4.1147 0.9534 0.0019 O 0 0 0 0 0 0 -0.7461 1.5755 1.2920 C 0 0 0 0 0 0 -0.7580 2.9535 1.6020 C 0 0 0 0 0 0 -1.4132 3.4159 2.7596 C 0 0 0 0 0 0 -2.0607 2.5042 3.6148 C 0 0 0 0 0 0 -2.0520 1.1295 3.3115 C 0 0 0 0 0 0 -1.3969 0.6661 2.1540 C 0 0 0 0 0 0 3.4294 -0.5231 -4.0471 H 0 0 0 0 0 0 2.8696 0.2129 -5.5465 H 0 0 0 0 0 0 3.7169 1.1873 -4.3478 H 0 0 0 0 0 0 -1.7371 1.0868 -1.3410 H 0 0 0 0 0 0 -0.9077 2.6253 -1.2269 H 0 0 0 0 0 0 1.6965 2.3727 0.3120 H 0 0 0 0 0 0 1.9131 0.7486 0.9060 H 0 0 0 0 0 0 5.0302 0.7919 -0.1791 H 0 0 0 0 0 0 -0.2641 3.6645 0.9555 H 0 0 0 0 0 0 -1.4183 4.4710 2.9926 H 0 0 0 0 0 0 -2.5628 2.8590 4.5033 H 0 0 0 0 0 0 -2.5479 0.4292 3.9682 H 0 0 0 0 0 0 -1.3985 -0.3922 1.9359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03891432 > 8_R_14_7_10_9 > 0.726432 > 0.000105105 > 1 > 8_R_14_7_10_9 > 8_R_14_7_10_9 > ZINC03891432-1174 $$$$ ZINC03891456 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.6789 4.9413 -2.0074 C 0 0 0 0 0 0 6.6824 5.1547 -0.8871 C 0 0 0 0 0 0 7.1138 5.6440 0.3637 C 0 0 0 0 0 0 6.1843 5.8412 1.4028 C 0 0 0 0 0 0 4.8268 5.5402 1.1931 C 0 0 0 0 0 0 4.3864 5.0253 -0.0433 C 0 0 0 0 0 0 5.3194 4.8526 -1.0902 C 0 0 0 0 0 0 3.0263 4.7447 -0.2169 N 0 0 0 0 0 0 2.6068 3.5391 -0.3053 C 0 0 0 0 0 0 1.2046 3.1653 -0.5057 C 0 0 0 0 0 0 0.0549 3.9628 -0.6543 C 0 0 0 0 0 0 -1.1881 3.3132 -0.8353 C 0 0 0 0 0 0 -1.2655 1.8984 -0.8652 C 0 0 0 0 0 0 -0.1026 1.1092 -0.7153 C 0 0 0 0 0 0 1.1191 1.7809 -0.5372 C 0 0 0 0 0 0 2.3954 1.2397 -0.3686 N 0 0 0 0 0 0 3.3291 2.1914 -0.2257 C 0 0 0 0 0 0 4.5312 1.9947 -0.0636 O 0 0 0 0 0 0 3.9092 5.7505 2.1758 O 0 0 0 0 0 0 7.9772 3.8934 -2.0475 H 0 0 0 0 0 0 7.2423 5.2122 -2.9691 H 0 0 0 0 0 0 8.5728 5.5479 -1.8604 H 0 0 0 0 0 0 8.1556 5.8740 0.5324 H 0 0 0 0 0 0 6.5094 6.2265 2.3576 H 0 0 0 0 0 0 4.9910 4.4747 -2.0468 H 0 0 0 0 0 0 0.1262 5.0411 -0.6312 H 0 0 0 0 0 0 -2.0870 3.9021 -0.9520 H 0 0 0 0 0 0 -2.2238 1.4183 -1.0042 H 0 0 0 0 0 0 -0.1579 0.0303 -0.7378 H 0 0 0 0 0 0 2.5910 0.2519 -0.3525 H 0 0 0 0 0 0 3.0601 5.5868 1.7900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 M END > ZINC03891456 > 27.8908 > 0.000114675 > 1 > ZINC03891456-1175 $$$$ ZINC03891742 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6440 10.9949 -0.7713 C 0 0 0 0 0 0 -1.1881 10.6519 -0.4338 C 0 0 0 0 0 0 -1.0856 9.3866 0.3727 C 0 0 0 0 0 0 -0.8838 8.0434 -0.0591 C 0 0 0 0 0 0 -0.8990 7.3398 1.1008 C 0 0 0 0 0 0 -1.1157 8.1390 2.1712 O 0 0 0 0 0 0 -1.2299 9.4504 1.6918 N 0 0 0 0 0 0 -0.7386 5.8787 1.2765 C 0 0 0 0 0 0 -0.0381 5.2940 0.0285 C 0 0 2 0 0 0 1.0022 5.6147 0.1092 H 0 0 0 0 0 0 -0.5255 5.8749 -1.3359 C 0 0 0 0 0 0 -0.7272 7.4069 -1.3782 C 0 0 0 0 0 0 -0.7822 8.0885 -2.4514 N 0 0 0 0 0 0 -0.6577 7.2377 -3.5928 O 0 0 0 0 0 0 -0.0361 3.7710 0.0443 C 0 0 0 0 0 0 1.1781 3.0650 0.1892 C 0 0 0 0 0 0 1.1830 1.6567 0.2069 C 0 0 0 0 0 0 -0.0252 0.9453 0.0797 C 0 0 0 0 0 0 -1.2390 1.6433 -0.0657 C 0 0 0 0 0 0 -1.2449 3.0515 -0.0834 C 0 0 0 0 0 0 -2.7047 11.9159 -1.3505 H 0 0 0 0 0 0 -3.1050 10.1987 -1.3568 H 0 0 0 0 0 0 -3.2339 11.1284 0.1362 H 0 0 0 0 0 0 -0.7418 11.4788 0.1195 H 0 0 0 0 0 0 -0.6080 10.5633 -1.3519 H 0 0 0 0 0 0 -1.7254 5.4347 1.4071 H 0 0 0 0 0 0 -0.1695 5.6586 2.1801 H 0 0 0 0 0 0 0.1886 5.5726 -2.1028 H 0 0 0 0 0 0 -1.4775 5.4228 -1.6133 H 0 0 0 0 0 0 -0.7238 7.8523 -4.3103 H 0 0 0 0 0 0 2.1140 3.5962 0.2870 H 0 0 0 0 0 0 2.1150 1.1213 0.3174 H 0 0 0 0 0 0 -0.0206 -0.1351 0.0926 H 0 0 0 0 0 0 -2.1664 1.0979 -0.1647 H 0 0 0 0 0 0 -2.1838 3.5739 -0.1970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03891742 > 9_S_15_8_11_10 > -0.299265 > 6.82998e-05 > 1 > 9_S_15_8_11_10 > 9_S_15_8_11_10 > ZINC03891742-1176 $$$$ ZINC03891744 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.4279 1.0553 2.0463 C 0 0 0 0 0 0 -3.2550 0.8655 0.5346 C 0 0 0 0 0 0 -2.5641 -0.4306 0.2105 C 0 0 0 0 0 0 -1.1803 -0.6988 -0.0002 C 0 0 0 0 0 0 -1.1560 -2.0350 -0.2335 C 0 0 0 0 0 0 -2.3914 -2.5819 -0.1551 O 0 0 0 0 0 0 -3.2869 -1.5420 0.1265 N 0 0 0 0 0 0 0.0230 -2.8841 -0.5173 C 0 0 0 0 0 0 1.1777 -1.9908 -1.0261 C 0 0 1 0 0 0 0.8931 -1.7081 -2.0413 H 0 0 0 0 0 0 1.3462 -0.6349 -0.2713 C 0 0 0 0 0 0 0.0376 0.1290 0.0344 C 0 0 0 0 0 0 -0.0134 1.3680 0.3201 N 0 0 0 0 0 0 1.2992 1.9323 0.3412 O 0 0 0 0 0 0 2.4855 -2.7644 -1.1304 C 0 0 0 0 0 0 3.1329 -3.2376 0.0325 C 0 0 0 0 0 0 4.3407 -3.9547 -0.0684 C 0 0 0 0 0 0 4.9091 -4.2037 -1.3320 C 0 0 0 0 0 0 4.2690 -3.7343 -2.4947 C 0 0 0 0 0 0 3.0611 -3.0169 -2.3947 C 0 0 0 0 0 0 -4.0182 0.2454 2.4763 H 0 0 0 0 0 0 -2.4604 1.0688 2.5493 H 0 0 0 0 0 0 -3.9344 1.9946 2.2671 H 0 0 0 0 0 0 -2.6986 1.7050 0.1189 H 0 0 0 0 0 0 -4.2333 0.8919 0.0536 H 0 0 0 0 0 0 -0.2231 -3.6546 -1.2484 H 0 0 0 0 0 0 0.3095 -3.3975 0.4004 H 0 0 0 0 0 0 2.0156 -0.0056 -0.8589 H 0 0 0 0 0 0 1.8460 -0.8006 0.6828 H 0 0 0 0 0 0 1.1269 2.8347 0.5715 H 0 0 0 0 0 0 2.7088 -3.0528 1.0089 H 0 0 0 0 0 0 4.8322 -4.3135 0.8244 H 0 0 0 0 0 0 5.8361 -4.7533 -1.4093 H 0 0 0 0 0 0 4.7055 -3.9242 -3.4647 H 0 0 0 0 0 0 2.5828 -2.6626 -3.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03891744 > 9_R_15_8_11_10 > -0.299265 > 9.23808e-05 > 1 > 9_R_15_8_11_10 > 9_R_15_8_11_10 > ZINC03891744-1177 $$$$ ZINC03891982 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.1331 0.3755 -0.9246 C 0 0 0 0 0 0 -3.6071 1.6927 -0.7626 C 0 0 0 0 0 0 -2.6953 2.7509 -0.5787 C 0 0 0 0 0 0 -1.3130 2.4858 -0.5540 C 0 0 0 0 0 0 -0.8348 1.1703 -0.7043 C 0 0 0 0 0 0 -1.7484 0.1136 -0.8996 C 0 0 0 0 0 0 0.5524 0.8968 -0.6990 N 0 0 0 0 0 0 1.5604 1.6773 -0.2755 C 0 0 0 0 0 0 2.7107 1.3096 -0.4951 O 0 0 0 0 0 0 1.2108 2.9447 0.3902 C 0 0 0 0 0 0 1.9257 3.5149 1.3877 C 0 0 0 0 0 0 3.0087 2.8589 2.1002 C 0 0 0 0 0 0 2.9554 1.7322 2.5890 O 0 0 0 0 0 0 4.0682 3.6666 2.2258 N 0 0 0 0 0 0 5.2810 3.3332 2.8996 C 0 0 0 0 0 0 6.0028 4.4355 3.6459 C 0 0 0 0 0 0 6.5718 3.9090 2.3566 C 0 0 0 0 0 0 -0.1668 3.7972 -0.3423 S 0 0 0 0 0 0 -3.8327 -0.4358 -1.0683 H 0 0 0 0 0 0 -4.6691 1.8922 -0.7820 H 0 0 0 0 0 0 -3.0542 3.7628 -0.4597 H 0 0 0 0 0 0 -1.3974 -0.9006 -1.0243 H 0 0 0 0 0 0 0.8499 0.0081 -1.0661 H 0 0 0 0 0 0 1.6052 4.4802 1.7480 H 0 0 0 0 0 0 4.0182 4.5643 1.7729 H 0 0 0 0 0 0 5.3492 2.3350 3.3326 H 0 0 0 0 0 0 5.5688 5.4334 3.6349 H 0 0 0 0 0 0 6.5127 4.1627 4.5682 H 0 0 0 0 0 0 7.4606 3.2835 2.4171 H 0 0 0 0 0 0 6.5182 4.5524 1.4804 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03891982 > 10.3172 > 0.000108004 > 1 > ZINC03891982-1178 $$$$ ZINC03892035 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.8595 3.6803 1.6897 C 0 0 0 0 0 0 0.5871 2.6313 0.6687 C 0 0 0 0 0 0 -0.3866 1.6841 0.5221 C 0 0 0 0 0 0 -0.0766 0.9795 -0.6745 C 0 0 0 0 0 0 1.0667 1.5396 -1.1755 C 0 0 0 0 0 0 1.4734 2.5598 -0.3619 O 0 0 0 0 0 0 1.8331 1.2170 -2.3817 C 0 0 0 0 0 0 1.3810 0.4467 -3.2290 O 0 0 0 0 0 0 3.1370 1.8910 -2.5776 C 0 0 0 0 0 0 4.2439 1.8171 -1.7929 C 0 0 0 0 0 0 4.3383 0.9172 -0.6150 C 0 0 0 0 0 0 3.5327 0.0520 -0.2912 O 0 0 0 0 0 0 5.4568 1.0542 0.1186 N 0 0 0 0 0 0 6.5415 1.9049 -0.1987 C 0 0 0 0 0 0 7.6817 1.9641 0.6271 C 0 0 0 0 0 0 8.7508 2.8129 0.2762 C 0 0 0 0 0 0 8.6789 3.5956 -0.8947 C 0 0 0 0 0 0 7.5375 3.5345 -1.7197 C 0 0 0 0 0 0 6.4683 2.6879 -1.3681 C 0 0 0 0 0 0 5.3577 2.6012 -2.1214 N 0 0 0 0 0 0 1.8576 3.5569 2.1102 H 0 0 0 0 0 0 0.7984 4.6741 1.2467 H 0 0 0 0 0 0 0.1391 3.6271 2.5058 H 0 0 0 0 0 0 -1.2165 1.5146 1.1925 H 0 0 0 0 0 0 -0.6124 0.1550 -1.1222 H 0 0 0 0 0 0 3.1654 2.5257 -3.4479 H 0 0 0 0 0 0 5.5330 0.4554 0.9224 H 0 0 0 0 0 0 7.7448 1.3650 1.5237 H 0 0 0 0 0 0 9.6283 2.8624 0.9052 H 0 0 0 0 0 0 9.5013 4.2441 -1.1608 H 0 0 0 0 0 0 7.4919 4.1382 -2.6139 H 0 0 0 0 0 0 5.3185 3.1782 -2.9462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03892035 > 16.9413 > 0.000105255 > 1 > ZINC03892035-1179 $$$$ ZINC03892036 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7785 5.1673 0.4833 C 0 0 0 0 0 0 2.6777 3.6888 0.3336 C 0 0 0 0 0 0 3.5854 2.6690 0.3802 C 0 0 0 0 0 0 2.8479 1.4726 0.1584 C 0 0 0 0 0 0 1.5399 1.8396 -0.0089 C 0 0 0 0 0 0 1.4304 3.1974 0.0976 O 0 0 0 0 0 0 0.3554 1.0173 -0.2653 C 0 0 0 0 0 0 0.4669 -0.2094 -0.3596 O 0 0 0 0 0 0 -0.9402 1.7212 -0.4001 C 0 0 0 0 0 0 -2.1353 1.1246 -0.6376 C 0 0 0 0 0 0 -3.3160 2.0029 -0.7390 C 0 0 0 0 0 0 -3.3002 3.2255 -0.6256 O 0 0 0 0 0 0 -4.4819 1.3741 -0.9750 N 0 0 0 0 0 0 -4.6342 -0.0264 -1.1255 C 0 0 0 0 0 0 -5.8992 -0.5966 -1.3714 C 0 0 0 0 0 0 -6.0157 -1.9940 -1.5162 C 0 0 0 0 0 0 -4.8733 -2.8151 -1.4155 C 0 0 0 0 0 0 -3.6085 -2.2433 -1.1695 C 0 0 0 0 0 0 -3.4924 -0.8479 -1.0250 C 0 0 0 0 0 0 -2.3091 -0.2563 -0.7897 N 0 0 0 0 0 0 2.1673 5.5128 1.3171 H 0 0 0 0 0 0 3.8083 5.4722 0.6690 H 0 0 0 0 0 0 2.4339 5.6705 -0.4201 H 0 0 0 0 0 0 4.6474 2.7695 0.5523 H 0 0 0 0 0 0 3.2196 0.4585 0.1234 H 0 0 0 0 0 0 -0.9035 2.7967 -0.2968 H 0 0 0 0 0 0 -5.2972 1.9574 -1.0471 H 0 0 0 0 0 0 -6.7787 0.0253 -1.4498 H 0 0 0 0 0 0 -6.9831 -2.4374 -1.7048 H 0 0 0 0 0 0 -4.9666 -3.8858 -1.5270 H 0 0 0 0 0 0 -2.7374 -2.8776 -1.0935 H 0 0 0 0 0 0 -1.4808 -0.8374 -0.7154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03892036 > 12.1986 > 6.49794e-05 > 1 > ZINC03892036-1180 $$$$ ZINC03892060 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3206 9.6913 2.0900 C 0 0 0 0 0 0 5.0266 8.2197 1.8851 C 0 0 0 0 0 0 3.8123 7.6700 2.3419 C 0 0 0 0 0 0 3.5388 6.3021 2.1502 C 0 0 0 0 0 0 4.4708 5.4693 1.4922 C 0 0 0 0 0 0 5.6899 6.0236 1.0495 C 0 0 0 0 0 0 5.9669 7.3911 1.2410 C 0 0 0 0 0 0 4.2315 4.0282 1.2994 C 0 0 0 0 0 0 3.1552 3.3717 0.7992 C 0 0 0 0 0 0 1.9767 4.0495 0.1687 C 0 0 0 0 0 0 1.9460 5.2487 -0.0998 O 0 0 0 0 0 0 0.8219 3.1640 -0.1565 C 0 0 0 0 0 0 -0.3837 3.7251 -0.6388 C 0 0 0 0 0 0 -1.4841 2.9010 -0.9418 C 0 0 0 0 0 0 -1.3885 1.5087 -0.7663 C 0 0 0 0 0 0 -0.1918 0.9408 -0.2895 C 0 0 0 0 0 0 0.9190 1.7591 0.0184 C 0 0 0 0 0 0 2.1959 1.1347 0.5124 C 0 0 0 0 0 0 2.3257 -0.0813 0.6112 O 0 0 0 0 0 0 3.1869 1.9694 0.8549 N 0 0 0 0 0 0 5.8076 9.8473 3.0527 H 0 0 0 0 0 0 5.9768 10.0708 1.3063 H 0 0 0 0 0 0 4.4012 10.2772 2.0701 H 0 0 0 0 0 0 3.0836 8.2936 2.8393 H 0 0 0 0 0 0 2.6034 5.8976 2.5078 H 0 0 0 0 0 0 6.4199 5.4015 0.5527 H 0 0 0 0 0 0 6.9032 7.8001 0.8896 H 0 0 0 0 0 0 5.0270 3.4248 1.7115 H 0 0 0 0 0 0 -0.4687 4.7945 -0.7775 H 0 0 0 0 0 0 -2.4013 3.3383 -1.3096 H 0 0 0 0 0 0 -2.2319 0.8747 -0.9997 H 0 0 0 0 0 0 -0.1261 -0.1313 -0.1622 H 0 0 0 0 0 0 4.0249 1.5341 1.2016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03892060 > 22.6816 > 0.000128911 > 1 > ZINC03892060-1181 $$$$ ZINC03892112 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5370 9.9045 -0.0197 C 0 0 0 0 0 0 -3.5225 8.8098 0.2379 C 0 0 0 0 0 0 -2.2151 9.1380 0.6463 C 0 0 0 0 0 0 -1.2716 8.1196 0.8830 C 0 0 0 0 0 0 -1.6182 6.7588 0.7150 C 0 0 0 0 0 0 -2.9352 6.4393 0.3004 C 0 0 0 0 0 0 -3.8787 7.4581 0.0634 C 0 0 0 0 0 0 -0.5903 5.7073 0.9799 C 0 0 0 0 0 0 0.5750 5.9966 1.2525 O 0 0 0 0 0 0 -1.0357 4.3095 0.9604 C 0 0 0 0 0 0 -0.4603 3.3250 0.2365 C 0 0 0 0 0 0 0.6656 3.2886 -0.7098 C 0 0 0 0 0 0 1.5352 4.2746 -1.2193 C 0 0 0 0 0 0 2.5287 3.8804 -2.1446 C 0 0 0 0 0 0 2.6432 2.5297 -2.5544 C 0 0 0 0 0 0 1.7616 1.5503 -2.0474 C 0 0 0 0 0 0 0.7856 1.9705 -1.1287 C 0 0 0 0 0 0 -0.2035 1.2101 -0.5043 N 0 0 0 0 0 0 -0.9703 1.9595 0.2968 C 0 0 0 0 0 0 -1.9267 1.5345 0.9395 O 0 0 0 0 0 0 -4.4900 10.2231 -1.0612 H 0 0 0 0 0 0 -5.5488 9.5552 0.1881 H 0 0 0 0 0 0 -4.3444 10.7707 0.6140 H 0 0 0 0 0 0 -1.9282 10.1712 0.7804 H 0 0 0 0 0 0 -0.2731 8.3905 1.1977 H 0 0 0 0 0 0 -3.2437 5.4152 0.1496 H 0 0 0 0 0 0 -4.8777 7.1961 -0.2550 H 0 0 0 0 0 0 -1.8979 4.0787 1.5694 H 0 0 0 0 0 0 1.4633 5.3102 -0.9268 H 0 0 0 0 0 0 3.2079 4.6206 -2.5432 H 0 0 0 0 0 0 3.4089 2.2478 -3.2628 H 0 0 0 0 0 0 1.8382 0.5191 -2.3601 H 0 0 0 0 0 0 -0.3316 0.2224 -0.6526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03892112 > 12.5087 > 0.000107034 > 1 > ZINC03892112-1182 $$$$ ZINC03892113 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9572 -1.2863 -1.0802 C 0 0 0 0 0 0 1.0965 -0.0158 -0.2679 C 0 0 0 0 0 0 0.0925 0.3508 0.6496 C 0 0 0 0 0 0 0.2190 1.5355 1.4005 C 0 0 0 0 0 0 1.3474 2.3728 1.2451 C 0 0 0 0 0 0 2.3516 1.9955 0.3197 C 0 0 0 0 0 0 2.2256 0.8106 -0.4316 C 0 0 0 0 0 0 1.4456 3.6228 2.0612 C 0 0 0 0 0 0 0.6997 3.8342 3.0168 O 0 0 0 0 0 0 2.4950 4.6034 1.7262 C 0 0 0 0 0 0 2.5317 5.3574 0.6040 C 0 0 0 0 0 0 3.5589 6.3228 0.2294 C 0 0 0 0 0 0 4.7425 6.7275 0.8732 C 0 0 0 0 0 0 5.5423 7.7033 0.2340 C 0 0 0 0 0 0 5.1565 8.2513 -1.0153 C 0 0 0 0 0 0 3.9634 7.8342 -1.6481 C 0 0 0 0 0 0 3.1895 6.8640 -0.9904 C 0 0 0 0 0 0 1.9815 6.2842 -1.3807 N 0 0 0 0 0 0 1.5372 5.4006 -0.4759 C 0 0 0 0 0 0 0.4769 4.7940 -0.5821 O 0 0 0 0 0 0 0.4242 -1.0809 -2.0088 H 0 0 0 0 0 0 1.9348 -1.7005 -1.3282 H 0 0 0 0 0 0 0.4023 -2.0434 -0.5254 H 0 0 0 0 0 0 -0.7816 -0.2707 0.7805 H 0 0 0 0 0 0 -0.5625 1.8058 2.0972 H 0 0 0 0 0 0 3.2309 2.6044 0.1733 H 0 0 0 0 0 0 2.9993 0.5404 -1.1357 H 0 0 0 0 0 0 3.2754 4.7155 2.4607 H 0 0 0 0 0 0 5.0348 6.3102 1.8255 H 0 0 0 0 0 0 6.4572 8.0354 0.7038 H 0 0 0 0 0 0 5.7801 8.9967 -1.4880 H 0 0 0 0 0 0 3.6628 8.2494 -2.5992 H 0 0 0 0 0 0 1.4885 6.5223 -2.2261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03892113 > 12.799 > 9.61606e-05 > 1 > ZINC03892113-1183 $$$$ ZINC03892539 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5244 1.1479 2.6712 C 0 0 0 0 0 0 0.8238 1.9104 1.5128 O 0 0 0 0 0 0 0.8944 1.2597 0.2971 C 0 0 0 0 0 0 0.7809 -0.1464 0.1534 C 0 0 0 0 0 0 0.8716 -0.7474 -1.1167 C 0 0 0 0 0 0 1.0709 0.0467 -2.2599 C 0 0 0 0 0 0 1.1848 1.4424 -2.1305 C 0 0 0 0 0 0 1.1125 2.0508 -0.8608 C 0 0 0 0 0 0 1.2102 3.4390 -0.7783 N 0 0 0 0 0 0 2.2564 4.0117 -0.3192 C 0 0 0 0 0 0 3.5664 3.4707 0.1174 C 0 0 0 0 0 0 4.1078 2.1671 0.1328 C 0 0 0 0 0 0 5.4226 1.9838 0.6183 C 0 0 0 0 0 0 6.1848 3.0863 1.0727 C 0 0 0 0 0 0 5.6452 4.3903 1.0427 C 0 0 0 0 0 0 4.3354 4.5432 0.5564 C 0 0 0 0 0 0 3.6094 5.7261 0.4125 N 0 0 0 0 0 0 2.3941 5.5075 -0.1052 C 0 0 0 0 0 0 1.5545 6.3691 -0.3623 O 0 0 0 0 0 0 1.3065 0.4167 2.8792 H 0 0 0 0 0 0 0.4596 1.8140 3.5315 H 0 0 0 0 0 0 -0.4351 0.6377 2.5766 H 0 0 0 0 0 0 0.6220 -0.7893 1.0047 H 0 0 0 0 0 0 0.7799 -1.8194 -1.2142 H 0 0 0 0 0 0 1.1294 -0.4112 -3.2367 H 0 0 0 0 0 0 1.3264 2.0521 -3.0111 H 0 0 0 0 0 0 3.5440 1.3176 -0.2198 H 0 0 0 0 0 0 5.8497 0.9912 0.6394 H 0 0 0 0 0 0 7.1892 2.9293 1.4394 H 0 0 0 0 0 0 6.2255 5.2373 1.3794 H 0 0 0 0 0 0 3.9625 6.6375 0.6532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 M END > ZINC03892539 > 43.4004 > 9.02991e-05 > 1 > ZINC03892539-1184 $$$$ ZINC03895857 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.8106 12.6940 -0.7075 C 0 0 0 0 0 0 -3.6017 11.7172 0.1870 C 0 0 0 0 0 0 -3.9682 10.2692 -0.0377 C 0 0 0 0 0 0 -2.7929 9.4173 -0.0139 N 0 0 0 0 0 0 -2.7616 8.0729 0.0246 C 0 0 0 0 0 0 -3.9382 7.3017 0.1155 C 0 0 0 0 0 0 -3.8631 5.8972 0.1520 C 0 0 0 0 0 0 -2.6136 5.2366 0.0982 C 0 0 0 0 0 0 -1.4258 6.0107 0.0057 C 0 0 0 0 0 0 -1.5151 7.4222 -0.0303 C 0 0 0 0 0 0 -0.0783 5.3772 -0.0548 C 0 0 0 0 0 0 0.9512 6.0480 -0.1378 O 0 0 0 0 0 0 -0.0426 3.8854 -0.0102 C 0 0 0 0 0 0 1.2108 3.2293 -0.0620 C 0 0 0 0 0 0 1.2903 1.8249 -0.0229 C 0 0 0 0 0 0 0.1156 1.0587 0.0687 C 0 0 0 0 0 0 -1.1368 1.6981 0.1210 C 0 0 0 0 0 0 -1.2310 3.1100 0.0825 C 0 0 0 0 0 0 -2.5804 3.7449 0.1404 C 0 0 0 0 0 0 -3.6109 3.0751 0.2188 O 0 0 0 0 0 0 -3.5311 13.7149 -0.4923 H 0 0 0 0 0 0 -4.2624 12.4880 -1.6670 H 0 0 0 0 0 0 -3.1485 11.9561 1.1392 H 0 0 0 0 0 0 -4.4825 10.1543 -0.9934 H 0 0 0 0 0 0 -4.6641 9.9688 0.7470 H 0 0 0 0 0 0 -1.9199 9.8861 -0.2119 H 0 0 0 0 0 0 -4.9092 7.7719 0.1565 H 0 0 0 0 0 0 -4.7792 5.3267 0.2220 H 0 0 0 0 0 0 -0.6109 8.0113 -0.0988 H 0 0 0 0 0 0 2.1245 3.8043 -0.1326 H 0 0 0 0 0 0 2.2534 1.3361 -0.0631 H 0 0 0 0 0 0 0.1741 -0.0201 0.0990 H 0 0 0 0 0 0 -2.0316 1.0940 0.1914 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03895857 > 20.9095 > 0.000111219 > 1 > ZINC03895857-1185 $$$$ ZINC03901227 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.3343 1.0130 -0.1626 C 0 0 0 0 0 0 -0.7704 1.6195 1.0869 N 0 0 0 0 0 0 -0.8960 2.9305 1.3951 C 0 0 0 0 0 0 -0.5840 3.8666 0.3907 C 0 0 0 0 0 0 -0.6823 5.2374 0.6334 C 0 0 0 0 0 0 -1.0993 5.7100 1.8853 C 0 0 0 0 0 0 -1.4311 4.7954 2.9343 C 0 0 0 0 0 0 -1.3210 3.3846 2.6872 C 0 0 0 0 0 0 -1.6468 2.4011 3.7890 C 0 0 0 0 0 0 -1.8185 1.1951 3.5893 O 0 0 0 0 0 0 -1.7242 2.9393 5.1732 C 0 0 0 0 0 0 -1.7006 2.0450 6.2706 C 0 0 0 0 0 0 -1.7870 2.5260 7.5905 C 0 0 0 0 0 0 -1.9042 3.9068 7.8261 C 0 0 0 0 0 0 -1.9346 4.8027 6.7412 C 0 0 0 0 0 0 -1.8418 4.3280 5.4107 C 0 0 0 0 0 0 -1.8929 5.2956 4.2839 C 0 0 0 0 0 0 -2.2829 6.4501 4.4796 O 0 0 0 0 0 0 -1.1432 7.0472 2.0104 N 0 0 0 0 0 0 -0.3364 -0.0741 -0.0745 H 0 0 0 0 0 0 0.6787 1.3287 -0.4157 H 0 0 0 0 0 0 -1.0016 1.2861 -0.9812 H 0 0 0 0 0 0 -1.0810 0.9673 1.8065 H 0 0 0 0 0 0 -0.2582 3.5511 -0.5884 H 0 0 0 0 0 0 -0.4257 5.9234 -0.1607 H 0 0 0 0 0 0 -1.6162 0.9794 6.1045 H 0 0 0 0 0 0 -1.7668 1.8347 8.4211 H 0 0 0 0 0 0 -1.9744 4.2795 8.8383 H 0 0 0 0 0 0 -2.0306 5.8624 6.9365 H 0 0 0 0 0 0 -1.1015 7.6474 1.1993 H 0 0 0 0 0 0 -1.6006 7.4484 2.8251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03901227 > 52.7862 > 0.000143599 > 1 > ZINC03901227-1186 $$$$ ZINC03901227 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1723 0.8525 0.2391 C 0 0 0 0 0 0 -0.5207 3.0117 1.4170 C 0 0 0 0 0 0 -0.4273 3.9422 0.3628 C 0 0 0 0 0 0 -0.7318 5.2969 0.5783 C 0 0 0 0 0 0 -1.1368 5.7381 1.8530 C 0 0 0 0 0 0 -1.2400 4.8164 2.9449 C 0 0 0 0 0 0 -0.9184 3.4329 2.7253 C 0 0 0 0 0 0 -0.9853 2.4406 3.8513 C 0 0 0 0 0 0 -0.6266 1.2773 3.6899 O 0 0 0 0 0 0 -1.4992 2.9210 5.1586 C 0 0 0 0 0 0 -1.6555 1.9936 6.2167 C 0 0 0 0 0 0 -2.1354 2.4113 7.4712 C 0 0 0 0 0 0 -2.4624 3.7610 7.6828 C 0 0 0 0 0 0 -2.3093 4.6921 6.6397 C 0 0 0 0 0 0 -1.8288 4.2828 5.3726 C 0 0 0 0 0 0 -1.6785 5.2955 4.2993 C 0 0 0 0 0 0 -1.9124 6.4865 4.4917 O 0 0 0 0 0 0 -0.8531 -0.1808 0.0877 H 0 0 0 0 0 0 -1.2992 1.3058 -0.7456 H 0 0 0 0 0 0 -2.1447 0.8254 0.7346 H 0 0 0 0 0 0 -0.1213 3.6242 -0.6256 H 0 0 0 0 0 0 -0.6508 5.9880 -0.2516 H 0 0 0 0 0 0 -1.4088 0.9477 6.0838 H 0 0 0 0 0 0 -2.2518 1.6966 8.2756 H 0 0 0 0 0 0 -2.8297 4.0807 8.6494 H 0 0 0 0 0 0 -2.5668 5.7259 6.8325 H 0 0 0 0 0 0 -0.6408 7.7970 1.7387 H 0 0 0 0 0 0 -1.7104 7.4553 2.9201 H 0 0 0 0 0 0 -0.1730 1.5811 1.0550 N 0 3 0 0 0 0 0.7187 1.5238 0.5784 H 0 0 0 0 0 0 -0.0721 1.0344 1.9106 H 0 0 0 0 0 0 -1.4413 7.2200 1.9641 N 0 3 0 0 0 0 -2.2085 7.5036 1.3679 H 0 0 0 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 27 32 1 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 29 1 32 1 M END > ZINC03901227 > 81.0238 > 0.00010827 > 1 > ZINC03901227-1187 $$$$ ZINC03901227 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4069 1.0099 -0.2140 C 0 0 0 0 0 0 -0.7013 1.6159 1.0787 N 0 0 0 0 0 0 -0.8982 2.9120 1.3894 C 0 0 0 0 0 0 -0.8137 3.8425 0.3330 C 0 0 0 0 0 0 -1.0031 5.2066 0.5591 C 0 0 0 0 0 0 -1.2812 5.6571 1.8557 C 0 0 0 0 0 0 -1.3773 4.7569 2.9598 C 0 0 0 0 0 0 -1.1825 3.3552 2.7261 C 0 0 0 0 0 0 -1.2781 2.3719 3.8782 C 0 0 0 0 0 0 -1.1194 1.1603 3.7316 O 0 0 0 0 0 0 -1.5768 2.9221 5.2295 C 0 0 0 0 0 0 -1.6728 2.0313 6.3268 C 0 0 0 0 0 0 -1.9532 2.5078 7.6203 C 0 0 0 0 0 0 -2.1416 3.8833 7.8338 C 0 0 0 0 0 0 -2.0489 4.7784 6.7527 C 0 0 0 0 0 0 -1.7670 4.3078 5.4470 C 0 0 0 0 0 0 -1.6772 5.2815 4.3336 C 0 0 0 0 0 0 -1.8433 6.4880 4.5261 O 0 0 0 0 0 0 -0.3073 -0.0714 -0.1068 H 0 0 0 0 0 0 0.5298 1.3906 -0.6236 H 0 0 0 0 0 0 -1.2076 1.2003 -0.9301 H 0 0 0 0 0 0 -0.7642 0.9475 1.8503 H 0 0 0 0 0 0 -0.6003 3.5209 -0.6768 H 0 0 0 0 0 0 -0.9300 5.8873 -0.2776 H 0 0 0 0 0 0 -1.5316 0.9671 6.1872 H 0 0 0 0 0 0 -2.0237 1.8166 8.4492 H 0 0 0 0 0 0 -2.3572 4.2499 8.8283 H 0 0 0 0 0 0 -2.1980 5.8331 6.9428 H 0 0 0 0 0 0 -0.6318 7.6491 1.6943 H 0 0 0 0 0 0 -1.6633 7.3957 2.9418 H 0 0 0 0 0 0 -1.4656 7.1519 1.9728 N 0 3 0 0 0 0 -2.2407 7.4728 1.4104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03901227 > 30.5791 > 0.000128656 > 1 > ZINC03901227-1188 $$$$ ZINC03901227 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2382 0.9008 0.3288 C 0 0 0 0 0 0 -0.4554 3.0449 1.4234 C 0 0 0 0 0 0 -0.3674 3.9462 0.3520 C 0 0 0 0 0 0 -0.6378 5.2994 0.5661 C 0 0 0 0 0 0 -0.9928 5.7608 1.8450 C 0 0 0 0 0 0 -1.0785 4.8628 2.9590 C 0 0 0 0 0 0 -0.8007 3.4746 2.7384 C 0 0 0 0 0 0 -0.8623 2.4875 3.8642 C 0 0 0 0 0 0 -0.4544 1.3332 3.7285 O 0 0 0 0 0 0 -1.4596 2.9448 5.1420 C 0 0 0 0 0 0 -1.7384 1.9954 6.1547 C 0 0 0 0 0 0 -2.2989 2.3992 7.3803 C 0 0 0 0 0 0 -2.5821 3.7567 7.6071 C 0 0 0 0 0 0 -2.3034 4.7078 6.6085 C 0 0 0 0 0 0 -1.7430 4.3131 5.3697 C 0 0 0 0 0 0 -1.4499 5.3511 4.3440 C 0 0 0 0 0 0 -1.5237 6.5451 4.6312 O 0 0 0 0 0 0 -1.2449 7.0725 1.9234 N 0 0 0 0 0 0 -0.9634 -0.1420 0.1609 H 0 0 0 0 0 0 -1.4231 1.3584 -0.6448 H 0 0 0 0 0 0 -2.1715 0.9110 0.8950 H 0 0 0 0 0 0 -0.1021 3.6152 -0.6418 H 0 0 0 0 0 0 -0.5752 5.9850 -0.2689 H 0 0 0 0 0 0 -1.5238 0.9455 6.0046 H 0 0 0 0 0 0 -2.5092 1.6690 8.1500 H 0 0 0 0 0 0 -3.0097 4.0701 8.5499 H 0 0 0 0 0 0 -2.5238 5.7492 6.8059 H 0 0 0 0 0 0 -1.1204 7.7165 1.1516 H 0 0 0 0 0 0 -1.4323 7.5159 2.8228 H 0 0 0 0 0 0 -0.1627 1.6031 1.0635 N 0 3 0 0 0 0 0.6913 1.5372 0.5270 H 0 0 0 0 0 0 -0.0121 1.0794 1.9240 H 0 0 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M CHG 1 30 1 M END > ZINC03901227 > 35.9791 > 8.42458e-05 > 1 > ZINC03901227-1189 $$$$ ZINC03902236 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.3701 -4.8403 -2.3961 C 0 0 0 0 0 0 -0.7757 -4.1861 -1.6396 C 0 0 0 0 0 0 -1.7658 -4.8464 -1.3382 O 0 0 0 0 0 0 -0.6318 -2.8832 -1.3519 N 0 0 0 0 0 0 -1.4546 -2.1085 -0.5886 C 0 0 0 0 0 0 -1.1466 -1.2411 0.4321 C 0 0 0 0 0 0 -2.2925 -0.6021 0.8877 N 0 0 0 0 0 0 -3.3062 -1.0711 0.1681 C 0 0 0 0 0 0 -2.8347 -2.0060 -0.7885 N 0 0 0 0 0 0 -3.7175 -2.5707 -1.6671 C 0 0 0 0 0 0 -5.0475 -2.2236 -1.5846 C 0 0 0 0 0 0 -5.4379 -1.2980 -0.5942 C 0 0 0 0 0 0 -4.6011 -0.7256 0.2561 N 0 0 0 0 0 0 0.1528 -0.9369 1.0438 C 0 0 0 0 0 0 0.4335 0.3677 1.5058 C 0 0 0 0 0 0 1.6838 0.6708 2.0802 C 0 0 0 0 0 0 2.6646 -0.3321 2.2006 C 0 0 0 0 0 0 2.3918 -1.6380 1.7505 C 0 0 0 0 0 0 1.1408 -1.9379 1.1755 C 0 0 0 0 0 0 1.2885 -4.7966 -1.8109 H 0 0 0 0 0 0 0.1438 -5.8884 -2.5948 H 0 0 0 0 0 0 0.5348 -4.3408 -3.3507 H 0 0 0 0 0 0 0.2747 -2.4882 -1.5598 H 0 0 0 0 0 0 -3.3255 -3.2742 -2.3913 H 0 0 0 0 0 0 -5.7794 -2.6610 -2.2578 H 0 0 0 0 0 0 -6.4816 -1.0116 -0.5038 H 0 0 0 0 0 0 -0.3195 1.1384 1.4194 H 0 0 0 0 0 0 1.8862 1.6721 2.4319 H 0 0 0 0 0 0 3.6219 -0.1012 2.6456 H 0 0 0 0 0 0 3.1389 -2.4115 1.8541 H 0 0 0 0 0 0 0.9331 -2.9471 0.8525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03902236 > -10.0273 > 8.31163e-05 > 1 > ZINC03902236-1190 $$$$ ZINC03902236 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3364 -4.8511 -2.4444 C 0 0 0 0 0 0 -0.7931 -4.1529 -1.7033 C 0 0 0 0 0 0 -1.8071 -4.7696 -1.3901 O 0 0 0 0 0 0 -0.6414 -2.8439 -1.4512 N 0 0 0 0 0 0 -1.4407 -2.0840 -0.6496 C 0 0 0 0 0 0 -1.1219 -1.2460 0.4079 C 0 0 0 0 0 0 -3.2897 -1.1412 0.1867 C 0 0 0 0 0 0 -2.8282 -1.9544 -0.7528 N 0 0 0 0 0 0 -3.6840 -2.5214 -1.6772 C 0 0 0 0 0 0 -5.0267 -2.2287 -1.5647 C 0 0 0 0 0 0 -5.4303 -1.3703 -0.5195 C 0 0 0 0 0 0 -4.5761 -0.8231 0.3398 N 0 0 0 0 0 0 0.1583 -0.9260 1.0369 C 0 0 0 0 0 0 0.4603 0.4002 1.4193 C 0 0 0 0 0 0 1.6955 0.6997 2.0267 C 0 0 0 0 0 0 2.6338 -0.3237 2.2581 C 0 0 0 0 0 0 2.3379 -1.6473 1.8816 C 0 0 0 0 0 0 1.1040 -1.9472 1.2724 C 0 0 0 0 0 0 1.2616 -4.8048 -1.8695 H 0 0 0 0 0 0 0.0934 -5.9025 -2.6044 H 0 0 0 0 0 0 0.5046 -4.3918 -3.4187 H 0 0 0 0 0 0 0.2745 -2.4697 -1.6690 H 0 0 0 0 0 0 -3.2535 -3.1686 -2.4344 H 0 0 0 0 0 0 -5.7561 -2.6566 -2.2512 H 0 0 0 0 0 0 -6.4807 -1.1186 -0.3898 H 0 0 0 0 0 0 -0.2401 1.2027 1.2391 H 0 0 0 0 0 0 1.9286 1.7157 2.3149 H 0 0 0 0 0 0 3.5814 -0.0935 2.7262 H 0 0 0 0 0 0 3.0587 -2.4321 2.0661 H 0 0 0 0 0 0 0.8864 -2.9706 1.0009 H 0 0 0 0 0 0 -2.2910 -0.6811 0.9202 N 0 3 0 0 0 0 -2.3701 -0.0629 1.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 13 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 31 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03902236 > -0.593411 > 9.554e-05 > 1 > ZINC03902236-1191 $$$$ ZINC03905011 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.1471 5.0968 -3.2270 C 0 0 0 0 0 0 5.3260 4.9971 -1.7012 C 0 0 2 0 0 0 6.1016 5.7232 -1.4527 H 0 0 0 0 0 0 5.8982 3.6557 -1.2857 C 0 0 0 0 0 0 5.9916 3.3310 0.0105 C 0 0 0 0 0 0 5.5249 4.2933 1.0849 C 0 0 0 0 0 0 4.2331 5.0587 0.6779 C 0 0 1 0 0 0 4.1516 5.9717 1.2683 H 0 0 0 0 0 0 4.0809 5.3810 -0.8382 C 0 0 2 0 0 0 3.8815 6.4456 -0.9643 H 0 0 0 0 0 0 2.7744 4.6526 -1.1924 C 0 0 0 0 0 0 2.2924 4.6606 -2.3270 O 0 0 0 0 0 0 2.2482 4.0438 -0.1268 N 0 0 0 0 0 0 2.9847 4.2249 0.9709 C 0 0 0 0 0 0 2.7494 3.7689 2.0919 O 0 0 0 0 0 0 0.9844 3.4041 -0.1293 C 0 0 0 0 0 0 0.8812 2.0288 -0.4301 C 0 0 0 0 0 0 -0.3803 1.4035 -0.4294 C 0 0 0 0 0 0 -1.5365 2.1501 -0.1292 C 0 0 0 0 0 0 -1.4344 3.5230 0.1702 C 0 0 0 0 0 0 -0.1741 4.1533 0.1705 C 0 0 0 0 0 0 -0.0720 5.4849 0.4583 O 0 0 0 0 0 0 4.7114 6.0553 -3.5114 H 0 0 0 0 0 0 6.1054 5.0090 -3.7400 H 0 0 0 0 0 0 4.5007 4.3098 -3.6171 H 0 0 0 0 0 0 6.2591 2.9858 -2.0542 H 0 0 0 0 0 0 6.4392 2.3969 0.3212 H 0 0 0 0 0 0 5.3733 3.7399 2.0136 H 0 0 0 0 0 0 6.3321 4.9984 1.2851 H 0 0 0 0 0 0 1.7652 1.4526 -0.6612 H 0 0 0 0 0 0 -0.4604 0.3508 -0.6594 H 0 0 0 0 0 0 -2.5035 1.6688 -0.1292 H 0 0 0 0 0 0 -2.3303 4.0811 0.3972 H 0 0 0 0 0 0 -0.9065 5.8847 0.6466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 M END > ZINC03905011 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 26.715 > 6.02123e-05 > 1 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > ZINC03905011-1192 $$$$ ZINC03906856 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.4970 5.9879 -0.1008 C 0 0 0 0 0 0 8.2102 6.5862 -0.0888 O 0 0 0 0 0 0 7.1015 5.7651 -0.0761 C 0 0 0 0 0 0 7.1756 4.3500 -0.0653 C 0 0 0 0 0 0 6.0054 3.5708 -0.0520 C 0 0 0 0 0 0 4.7400 4.1937 -0.0522 C 0 0 0 0 0 0 4.6605 5.6041 -0.0633 C 0 0 0 0 0 0 5.8359 6.3964 -0.0728 C 0 0 0 0 0 0 5.8255 7.7766 -0.0813 O 0 0 0 0 0 0 4.5753 8.4456 -0.0219 C 0 0 0 0 0 0 3.5503 3.4037 -0.0410 N 0 0 0 0 0 0 2.8622 3.3041 1.1339 C 0 0 0 0 0 0 3.2090 3.8598 2.1811 O 0 0 0 0 0 0 1.6138 2.4666 1.1260 C 0 0 0 0 0 0 0.8214 2.2909 2.2813 C 0 0 0 0 0 0 -0.3411 1.4953 2.2215 C 0 0 0 0 0 0 -0.7121 0.8760 1.0104 C 0 0 0 0 0 0 0.0767 1.0494 -0.1442 C 0 0 0 0 0 0 1.2369 1.8462 -0.0754 C 0 0 0 0 0 0 2.0537 2.0472 -1.2018 N 0 0 0 0 0 0 1.7967 1.6097 -2.0740 H 0 0 0 0 0 0 3.1729 2.7945 -1.2082 C 0 0 0 0 0 0 3.8027 2.8959 -2.2591 O 0 0 0 0 0 0 10.2557 6.7702 -0.1142 H 0 0 0 0 0 0 9.6638 5.3829 0.7914 H 0 0 0 0 0 0 9.6426 5.3729 -0.9898 H 0 0 0 0 0 0 8.1228 3.8345 -0.0679 H 0 0 0 0 0 0 6.0852 2.4934 -0.0474 H 0 0 0 0 0 0 3.6834 6.0605 -0.0617 H 0 0 0 0 0 0 4.7452 9.5220 -0.0087 H 0 0 0 0 0 0 3.9610 8.2201 -0.8945 H 0 0 0 0 0 0 4.0273 8.1876 0.8854 H 0 0 0 0 0 0 1.1048 2.7651 3.2110 H 0 0 0 0 0 0 -0.9480 1.3603 3.1058 H 0 0 0 0 0 0 -1.6035 0.2668 0.9679 H 0 0 0 0 0 0 -0.2146 0.5713 -1.0685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03906856 > 23.5909 > 0.000100272 > 1 > ZINC03906856-1193 $$$$ ZINC03911010 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -8.4117 1.6537 -0.4622 C 0 0 0 0 0 0 -6.9466 1.4970 -0.2391 C 0 0 0 0 0 0 -6.4427 0.3913 0.3376 N 0 0 0 0 0 0 -6.9879 -0.3930 0.6553 H 0 0 0 0 0 0 -5.0705 0.5576 0.3995 C 0 0 0 0 0 0 -4.0103 -0.2269 0.8799 C 0 0 0 0 0 0 -2.6953 0.2673 0.7784 C 0 0 0 0 0 0 -2.4360 1.5385 0.2014 C 0 0 0 0 0 0 -3.5284 2.3119 -0.2754 C 0 0 0 0 0 0 -4.8530 1.8376 -0.1855 C 0 0 0 0 0 0 -6.0476 2.4148 -0.5848 N 0 0 0 0 0 0 -1.0912 2.0260 0.1035 N 0 0 0 0 0 0 -0.0393 1.2790 -0.3326 C 0 0 0 0 0 0 -0.0241 0.1063 -0.7078 O 0 0 0 0 0 0 1.1585 2.1485 -0.2783 C 0 0 0 0 0 0 2.4932 1.8710 -0.6197 C 0 0 0 0 0 0 3.4283 2.9214 -0.4576 C 0 0 0 0 0 0 3.0146 4.1899 0.0297 C 0 0 0 0 0 0 1.6609 4.4325 0.3635 C 0 0 0 0 0 0 0.7560 3.3713 0.1920 C 0 0 0 0 0 0 -0.7056 3.2894 0.4419 C 0 0 0 0 0 0 -1.4019 4.2071 0.8761 O 0 0 0 0 0 0 1.2719 5.6426 0.8273 F 0 0 0 0 0 0 -8.7819 0.8607 -1.1118 H 0 0 0 0 0 0 -8.9445 1.6169 0.4878 H 0 0 0 0 0 0 -8.6198 2.6134 -0.9369 H 0 0 0 0 0 0 -4.1938 -1.1959 1.3175 H 0 0 0 0 0 0 -1.8834 -0.3465 1.1465 H 0 0 0 0 0 0 -3.3815 3.2884 -0.7107 H 0 0 0 0 0 0 2.7849 0.8973 -0.9895 H 0 0 0 0 0 0 4.4671 2.7576 -0.7069 H 0 0 0 0 0 0 3.7379 4.9835 0.1489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03911010 > 42.395 > 9.24928e-05 > 1 > ZINC03911010-1194 $$$$ ZINC03912173 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 8.2985 2.7860 0.7291 C 0 0 0 0 0 0 7.5202 3.7912 -0.0679 C 0 0 0 0 0 0 8.0873 5.0090 -0.5570 C 0 0 0 0 0 0 7.2001 5.7773 -1.2622 C 0 0 0 0 0 0 5.6347 5.0242 -1.3506 S 0 0 0 0 0 0 6.1900 3.6619 -0.4020 C 0 0 0 0 0 0 5.2958 2.5374 -0.1150 C 0 0 0 0 0 0 4.1072 2.5311 0.3498 N 0 0 0 0 0 0 3.5900 3.7970 0.7669 N 0 0 0 0 0 0 2.3293 3.9852 0.6579 C 0 0 0 0 0 0 1.2351 3.1095 0.1707 C 0 0 0 0 0 0 1.2136 1.7875 -0.3240 C 0 0 0 0 0 0 -0.0244 1.2281 -0.7150 C 0 0 0 0 0 0 -1.2201 1.9782 -0.6122 C 0 0 0 0 0 0 -1.1954 3.2994 -0.1157 C 0 0 0 0 0 0 0.0491 3.8302 0.2656 C 0 0 0 0 0 0 0.3142 5.0999 0.7800 N 0 0 0 0 0 0 1.6170 5.2738 1.0359 C 0 0 0 0 0 0 2.1312 6.2960 1.4890 O 0 0 0 0 0 0 8.3989 1.8447 0.1886 H 0 0 0 0 0 0 9.3036 3.1433 0.9540 H 0 0 0 0 0 0 7.8095 2.5741 1.6806 H 0 0 0 0 0 0 9.1181 5.2784 -0.3755 H 0 0 0 0 0 0 7.3625 6.7369 -1.7311 H 0 0 0 0 0 0 5.7420 1.5658 -0.3416 H 0 0 0 0 0 0 2.1177 1.2041 -0.4053 H 0 0 0 0 0 0 -0.0561 0.2169 -1.0952 H 0 0 0 0 0 0 -2.1584 1.5357 -0.9149 H 0 0 0 0 0 0 -2.1050 3.8766 -0.0338 H 0 0 0 0 0 0 -0.3893 5.8019 0.9390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 M END > ZINC03912173 > 66.4549 > 0.000131806 > 1 > ZINC03912173-1195 $$$$ ZINC03912203 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5378 1.4484 0.4254 C 0 0 0 0 0 0 0.4547 2.4564 0.0822 C 0 0 0 0 0 0 -0.8865 2.0257 0.0010 C 0 0 0 0 0 0 -1.9115 2.9380 -0.3125 C 0 0 0 0 0 0 -1.6029 4.2904 -0.5466 C 0 0 0 0 0 0 -0.2689 4.7309 -0.4679 C 0 0 0 0 0 0 0.7673 3.8209 -0.1548 C 0 0 0 0 0 0 2.1143 4.2949 -0.0826 N 0 0 0 0 0 0 2.5991 4.6949 1.1305 C 0 0 0 0 0 0 1.8496 4.7425 2.1103 O 0 0 0 0 0 0 4.0220 5.0903 1.1925 C 0 0 0 0 0 0 4.6954 5.3472 2.3420 C 0 0 0 0 0 0 4.3598 5.1832 3.7218 C 0 0 0 0 0 0 4.6494 5.9285 4.8313 C 0 0 0 0 0 0 4.0443 5.2650 5.9348 C 0 0 0 0 0 0 3.4335 4.1585 5.4181 C 0 0 0 0 0 0 3.6263 4.0903 4.0737 O 0 0 0 0 0 0 4.7265 5.2260 -0.0865 C 0 0 0 0 0 0 5.8777 5.6446 -0.2088 O 0 0 0 0 0 0 4.0691 4.8338 -1.1803 N 0 0 0 0 0 0 2.8244 4.3498 -1.2411 C 0 0 0 0 0 0 2.3851 3.9880 -2.3310 O 0 0 0 0 0 0 2.2978 1.4230 -0.3556 H 0 0 0 0 0 0 2.0140 1.7113 1.3704 H 0 0 0 0 0 0 1.1287 0.4430 0.5255 H 0 0 0 0 0 0 -1.1386 0.9906 0.1802 H 0 0 0 0 0 0 -2.9359 2.5996 -0.3719 H 0 0 0 0 0 0 -2.3895 4.9910 -0.7857 H 0 0 0 0 0 0 -0.0447 5.7720 -0.6478 H 0 0 0 0 0 0 5.7280 5.6471 2.2324 H 0 0 0 0 0 0 5.2213 6.8448 4.8467 H 0 0 0 0 0 0 4.0505 5.5609 6.9738 H 0 0 0 0 0 0 2.8477 3.3545 5.8400 H 0 0 0 0 0 0 4.5666 4.8938 -2.0540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC03912203 > -17.9689 > 0.000116006 > 1 > ZINC03912203-1196 $$$$ ZINC03912302 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.2705 -4.4716 0.4575 C 0 0 0 0 0 0 0.5696 -3.2275 0.2567 C 0 0 0 0 0 0 0.4903 -2.5070 -0.9526 C 0 0 0 0 0 0 1.2761 -1.3538 -1.1415 C 0 0 0 0 0 0 2.1382 -0.9064 -0.1185 C 0 0 0 0 0 0 2.2331 -1.6411 1.0819 C 0 0 0 0 0 0 1.4475 -2.7944 1.2714 C 0 0 0 0 0 0 2.9124 0.2334 -0.3045 N 0 0 0 0 0 0 2.4808 1.3891 0.0306 C 0 0 0 0 0 0 1.1998 1.8238 0.6382 C 0 0 0 0 0 0 0.0456 1.1199 1.0440 C 0 0 0 0 0 0 -1.0308 1.8465 1.6012 C 0 0 0 0 0 0 -0.9551 3.2517 1.7501 C 0 0 0 0 0 0 0.2015 3.9539 1.3431 C 0 0 0 0 0 0 1.2577 3.2052 0.7917 C 0 0 0 0 0 0 2.4865 3.6728 0.3232 N 0 0 0 0 0 0 3.2583 2.6810 -0.1371 C 0 0 0 0 0 0 4.3881 2.8043 -0.6074 O 0 0 0 0 0 0 0.2990 5.4587 1.4955 C 0 0 0 0 0 0 0.2726 -5.3508 0.1101 H 0 0 0 0 0 0 -0.5138 -4.6118 1.5111 H 0 0 0 0 0 0 -1.2064 -4.4038 -0.0977 H 0 0 0 0 0 0 -0.1674 -2.8374 -1.7434 H 0 0 0 0 0 0 1.2153 -0.8109 -2.0735 H 0 0 0 0 0 0 2.9088 -1.3193 1.8611 H 0 0 0 0 0 0 1.5283 -3.3464 2.1964 H 0 0 0 0 0 0 -0.0309 0.0485 0.9385 H 0 0 0 0 0 0 -1.9213 1.3214 1.9166 H 0 0 0 0 0 0 -1.7922 3.7839 2.1792 H 0 0 0 0 0 0 2.7584 4.6415 0.3314 H 0 0 0 0 0 0 0.4448 5.9298 0.5231 H 0 0 0 0 0 0 -0.6073 5.8719 1.9390 H 0 0 0 0 0 0 1.1399 5.7212 2.1380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03912302 > 35.8088 > 8.52726e-05 > 1 > ZINC03912302-1197 $$$$ ZINC03912304 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0836 -0.6648 2.0044 C 0 0 0 0 0 0 0.7472 0.0087 0.9318 C 0 0 0 0 0 0 1.5463 -0.7638 0.0642 C 0 0 0 0 0 0 2.3304 -0.1332 -0.9210 C 0 0 0 0 0 0 2.3124 1.2691 -1.0469 C 0 0 0 0 0 0 1.5015 2.0467 -0.1941 C 0 0 0 0 0 0 0.7334 1.4132 0.8060 C 0 0 0 0 0 0 1.4834 3.4314 -0.3193 N 0 0 0 0 0 0 0.6234 4.0179 -1.0613 C 0 0 0 0 0 0 -0.4702 3.4865 -1.9104 C 0 0 0 0 0 0 -0.9203 2.1765 -2.1823 C 0 0 0 0 0 0 -2.0155 2.0041 -3.0585 C 0 0 0 0 0 0 -2.6493 3.1209 -3.6530 C 0 0 0 0 0 0 -2.1962 4.4312 -3.3798 C 0 0 0 0 0 0 -1.1042 4.5732 -2.5038 C 0 0 0 0 0 0 -0.4860 5.7539 -2.0890 N 0 0 0 0 0 0 0.5294 5.5204 -1.2489 C 0 0 0 0 0 0 1.2475 6.3734 -0.7298 O 0 0 0 0 0 0 -2.8631 5.6382 -4.0087 C 0 0 0 0 0 0 0.4814 -0.7220 2.9351 H 0 0 0 0 0 0 -1.0008 -0.1062 2.1931 H 0 0 0 0 0 0 -0.3608 -1.6766 1.7074 H 0 0 0 0 0 0 1.5702 -1.8402 0.1571 H 0 0 0 0 0 0 2.9515 -0.7243 -1.5777 H 0 0 0 0 0 0 2.9213 1.7481 -1.7999 H 0 0 0 0 0 0 0.1310 2.0103 1.4755 H 0 0 0 0 0 0 -0.4494 1.3124 -1.7392 H 0 0 0 0 0 0 -2.3715 1.0072 -3.2763 H 0 0 0 0 0 0 -3.4849 2.9620 -4.3198 H 0 0 0 0 0 0 -0.7708 6.6714 -2.3880 H 0 0 0 0 0 0 -2.1458 6.1976 -4.6098 H 0 0 0 0 0 0 -3.6890 5.3424 -4.6561 H 0 0 0 0 0 0 -3.2585 6.2985 -3.2364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03912304 > 37.3419 > 0.000100833 > 1 > ZINC03912304-1198 $$$$ ZINC03912660 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.0413 2.3348 1.3183 C 0 0 0 0 0 0 -4.3051 2.5353 2.4989 C 0 0 0 0 0 0 -2.9243 2.2651 2.5229 C 0 0 0 0 0 0 -2.2543 1.7987 1.3659 C 0 0 0 0 0 0 -3.0112 1.5840 0.1809 C 0 0 0 0 0 0 -4.3949 1.8560 0.1648 C 0 0 0 0 0 0 -2.3634 1.0405 -1.0842 C 0 0 0 0 0 0 -0.8341 1.0272 -1.0050 C 0 0 0 0 0 0 -0.3777 0.6320 0.4022 C 0 0 0 0 0 0 -0.9143 1.5609 1.3988 N 0 0 0 0 0 0 -0.0011 2.1530 2.2102 C 0 0 0 0 0 0 0.1884 3.5536 2.2905 C 0 0 0 0 0 0 1.1558 3.9745 3.2255 C 0 0 0 0 0 0 1.8626 3.1142 3.9676 N 0 0 0 0 0 0 1.6199 1.8223 3.7829 C 0 0 0 0 0 0 0.7337 1.2989 2.9497 N 0 0 0 0 0 0 1.4769 5.2544 3.4594 N 0 0 0 0 0 0 -0.5572 4.5044 1.4486 N 0 3 0 0 0 0 -1.1556 5.4158 2.0138 O 0 0 0 0 0 0 -0.5060 4.3687 0.2305 O 0 5 0 0 0 0 -6.1017 2.5424 1.2986 H 0 0 0 0 0 0 -4.7994 2.8964 3.3889 H 0 0 0 0 0 0 -2.3889 2.4211 3.4475 H 0 0 0 0 0 0 -4.9671 1.6944 -0.7371 H 0 0 0 0 0 0 -2.6901 1.6195 -1.9484 H 0 0 0 0 0 0 -2.7276 0.0227 -1.2259 H 0 0 0 0 0 0 -0.4529 2.0247 -1.2290 H 0 0 0 0 0 0 -0.4168 0.3599 -1.7595 H 0 0 0 0 0 0 -0.7137 -0.3771 0.6449 H 0 0 0 0 0 0 0.7133 0.6094 0.4330 H 0 0 0 0 0 0 2.1976 1.1296 4.3762 H 0 0 0 0 0 0 2.0655 5.4531 4.2536 H 0 0 0 0 0 0 0.8491 5.9910 3.1660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03912660 > -53.8665 > 0.000151491 > 1 > ZINC03912660-1199 $$$$ ZINC03913223 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4913 -1.3424 0.6100 C 0 0 0 0 0 0 -1.0352 -1.3918 0.1962 C 0 0 0 0 0 0 -0.0343 -1.3933 1.1067 C 0 0 0 0 0 0 1.3575 -1.4417 0.6688 C 0 0 0 0 0 0 2.3225 -1.4464 1.4280 O 0 0 0 0 0 0 1.5207 -1.4823 -0.6670 N 0 0 0 0 0 0 0.4700 -1.4798 -1.5911 C 0 0 0 0 0 0 -0.7570 -1.4363 -1.1756 N 0 0 0 0 0 0 2.4674 -1.5167 -1.0229 H 0 0 0 0 0 0 0.6652 -1.5222 -2.9663 N 0 0 0 0 0 0 1.8342 -1.5710 -3.6327 C 0 0 0 0 0 0 2.9377 -1.5851 -3.0854 O 0 0 0 0 0 0 1.7723 -1.6110 -5.1677 C 0 0 0 0 0 0 0.3494 -1.5886 -5.7150 C 0 0 0 0 0 0 -0.3471 -2.7975 -5.9316 C 0 0 0 0 0 0 -1.6690 -2.7748 -6.4161 C 0 0 0 0 0 0 -2.2987 -1.5456 -6.6897 C 0 0 0 0 0 0 -1.6051 -0.3380 -6.4822 C 0 0 0 0 0 0 -0.2831 -0.3584 -5.9979 C 0 0 0 0 0 0 -2.6933 -0.4364 1.1821 H 0 0 0 0 0 0 -3.1503 -1.3487 -0.2590 H 0 0 0 0 0 0 -2.7397 -2.2041 1.2302 H 0 0 0 0 0 0 -0.2514 -1.3589 2.1642 H 0 0 0 0 0 0 -0.1627 -1.5163 -3.5459 H 0 0 0 0 0 0 2.3317 -0.7624 -5.5631 H 0 0 0 0 0 0 2.2859 -2.5080 -5.5157 H 0 0 0 0 0 0 0.1262 -3.7475 -5.7251 H 0 0 0 0 0 0 -2.2008 -3.7013 -6.5799 H 0 0 0 0 0 0 -3.3129 -1.5291 -7.0628 H 0 0 0 0 0 0 -2.0879 0.6048 -6.6968 H 0 0 0 0 0 0 0.2396 0.5753 -5.8425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03913223 > -28.342 > 0.000115225 > 1 > ZINC03913223-1200 $$$$ ZINC03916847 3D Structure written by MMmdl. 32 36 0 0 1 0 999 V2000 -0.0405 -0.0525 0.0131 C 0 0 0 0 0 0 -0.0849 1.3518 0.0342 C 0 0 0 0 0 0 1.1115 2.0921 0.0084 C 0 0 0 0 0 0 2.3666 1.4384 -0.0374 C 0 0 0 0 0 0 2.4108 0.0184 -0.0586 C 0 0 0 0 0 0 1.2001 -0.7145 -0.0336 C 0 0 0 0 0 0 3.7009 -0.7253 -0.1099 C 0 0 0 0 0 0 3.7422 -1.9529 -0.1787 O 0 0 0 0 0 0 4.9504 0.0976 -0.0725 C 0 0 0 0 0 0 6.1958 -0.5862 -0.0596 C 0 0 0 0 0 0 7.4172 0.1114 -0.0129 C 0 0 0 0 0 0 7.3788 1.5116 0.0242 C 0 0 0 0 0 0 6.1626 2.2104 0.0034 C 0 0 0 0 0 0 4.9163 1.5244 -0.0457 C 0 0 0 0 0 0 3.6077 2.2632 -0.0682 C 0 0 0 0 0 0 3.5632 3.4922 -0.1200 O 0 0 0 0 0 0 6.4018 3.7209 0.0464 C 0 0 0 0 0 0 7.9209 3.8343 0.0715 C 0 0 1 0 0 0 8.4332 4.7375 0.3984 H 0 0 0 0 0 0 8.5144 2.4598 0.0734 C 0 0 2 0 0 0 9.4607 2.2009 0.5459 H 0 0 0 0 0 0 -0.9587 -0.6232 0.0328 H 0 0 0 0 0 0 -1.0379 1.8612 0.0701 H 0 0 0 0 0 0 1.0552 3.1724 0.0249 H 0 0 0 0 0 0 1.2145 -1.7966 -0.0493 H 0 0 0 0 0 0 6.2179 -1.6689 -0.0773 H 0 0 0 0 0 0 8.3520 -0.4329 0.0072 H 0 0 0 0 0 0 5.9822 4.2351 -0.8202 H 0 0 0 0 0 0 5.9778 4.1510 0.9560 H 0 0 0 0 0 0 8.5805 3.2881 -1.1093 N 0 3 0 0 0 0 9.5098 3.6223 -1.3188 H 0 0 0 0 0 0 7.9872 2.9431 -1.8510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 30 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M CHG 1 30 1 M END > ZINC03916847 > 18_S_30_20_17_19 > 20_R_30_18_12_21 > 74.0847 > 9.26182e-05 > 1 > 18_S_30_20_17_19 > 20_R_30_18_12_21 > 18_S_30_20_17_19 > 20_R_30_18_12_21 > ZINC03916847-1201 $$$$ ZINC03933297 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.4762 7.4872 0.1371 C 0 0 0 0 0 0 -3.4957 6.0678 0.1450 O 0 0 0 0 0 0 -2.2995 5.3772 0.0975 C 0 0 0 0 0 0 -1.0492 6.0190 0.0847 C 0 0 0 0 0 0 0.1476 5.2857 0.0405 C 0 0 0 0 0 0 0.1194 3.8627 -0.0008 C 0 0 0 0 0 0 -1.1629 3.2176 0.0104 C 0 0 0 0 0 0 -2.3759 3.9673 0.0628 C 0 0 0 0 0 0 -3.5680 3.3368 0.0755 N 0 0 0 0 0 0 -3.6711 2.0033 0.0388 C 0 0 0 0 0 0 -4.9514 1.4144 0.0555 C 0 0 0 0 0 0 -5.1112 0.0183 0.0176 C 0 0 0 0 0 0 -3.9772 -0.8078 -0.0381 C 0 0 0 0 0 0 -2.6929 -0.2328 -0.0554 C 0 0 0 0 0 0 -2.5256 1.1763 -0.0170 C 0 0 0 0 0 0 -1.2443 1.7900 -0.0327 C 0 0 0 0 0 0 -0.0297 1.0692 -0.0894 C 0 0 0 0 0 0 1.1821 1.7598 -0.1016 C 0 0 0 0 0 0 1.2361 3.0959 -0.0622 N 0 0 0 0 0 0 1.4146 6.0522 0.0262 N 0 3 0 0 0 0 1.4137 7.1395 -0.5450 O 0 0 0 0 0 0 2.3969 5.5996 0.6061 O 0 5 0 0 0 0 -2.9679 7.8846 1.0165 H 0 0 0 0 0 0 -3.0020 7.8761 -0.7650 H 0 0 0 0 0 0 -4.5008 7.8584 0.1551 H 0 0 0 0 0 0 -0.9782 7.0945 0.1146 H 0 0 0 0 0 0 -5.8229 2.0512 0.0981 H 0 0 0 0 0 0 -6.1014 -0.4127 0.0313 H 0 0 0 0 0 0 -4.0925 -1.8822 -0.0675 H 0 0 0 0 0 0 -1.8542 -0.9076 -0.0983 H 0 0 0 0 0 0 0.0017 -0.0071 -0.1230 H 0 0 0 0 0 0 2.1234 1.2290 -0.1403 H 0 0 0 0 0 0 2.1425 3.5500 -0.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03933297 > 42.6249 > 0.0001029 > 1 > ZINC03933297-1202 $$$$ ZINC03938273 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.0957 -1.6391 5.2415 C 0 0 0 0 0 0 -5.1638 -0.6547 4.5698 C 0 0 0 0 0 0 -4.3309 -1.0366 3.4969 C 0 0 0 0 0 0 -3.4968 -0.1586 2.8990 N 0 0 0 0 0 0 -3.4853 1.1204 3.3704 C 0 0 0 0 0 0 -4.3393 1.4918 4.4599 C 0 0 0 0 0 0 -5.1693 0.6063 5.0534 N 0 0 0 0 0 0 -4.4118 2.7162 4.9904 N 0 0 0 0 0 0 -2.5277 2.0789 2.6877 C 0 0 0 0 0 0 -2.2409 3.1863 3.1494 O 0 0 0 0 0 0 -2.0166 1.6250 1.5361 N 0 0 0 0 0 0 -1.0442 2.2788 0.7235 C 0 0 2 0 0 0 -0.6094 3.1989 1.1134 H 0 0 0 0 0 0 -1.2178 2.2228 -0.7793 C 0 0 0 0 0 0 -0.1330 1.4086 -0.1231 C 0 0 2 0 0 0 0.8959 1.7378 -0.2586 H 0 0 0 0 0 0 -0.2101 -0.0895 -0.0767 C 0 0 0 0 0 0 -0.5839 -0.8274 -1.2203 C 0 0 0 0 0 0 -0.6627 -2.2328 -1.1697 C 0 0 0 0 0 0 -0.3645 -2.9126 0.0263 C 0 0 0 0 0 0 0.0165 -2.1850 1.1695 C 0 0 0 0 0 0 0.0967 -0.7802 1.1154 C 0 0 0 0 0 0 -5.7222 -1.8911 6.2340 H 0 0 0 0 0 0 -7.0913 -1.2074 5.3475 H 0 0 0 0 0 0 -6.1825 -2.5581 4.6617 H 0 0 0 0 0 0 -4.3305 -2.0478 3.1164 H 0 0 0 0 0 0 -3.7259 3.4135 4.7208 H 0 0 0 0 0 0 -4.9180 2.8629 5.8491 H 0 0 0 0 0 0 -2.2897 0.6795 1.2976 H 0 0 0 0 0 0 -0.9195 3.1073 -1.3386 H 0 0 0 0 0 0 -2.0919 1.7019 -1.1659 H 0 0 0 0 0 0 -0.8132 -0.3159 -2.1441 H 0 0 0 0 0 0 -0.9514 -2.7894 -2.0496 H 0 0 0 0 0 0 -0.4248 -3.9906 0.0660 H 0 0 0 0 0 0 0.2482 -2.7038 2.0884 H 0 0 0 0 0 0 0.3889 -0.2295 1.9983 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 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 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 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 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 36 1 0 0 0 M END > ZINC03938273 > 12_R_11_15_14_13 > 15_R_12_17_14_16 > 44.897 > 0.000101096 > 1 > 12_R_11_15_14_13 > 15_R_12_17_14_16 > 12_R_11_15_14_13 > 15_R_12_17_14_16 > ZINC03938273-1203 $$$$ ZINC03944832 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.1088 4.1650 0.3340 C 0 0 0 0 0 0 3.3730 3.7061 -0.0844 C 0 0 0 0 0 0 3.5704 2.3397 -0.3604 C 0 0 0 0 0 0 2.4974 1.4372 -0.2181 C 0 0 0 0 0 0 1.2269 1.8871 0.1950 C 0 0 0 0 0 0 1.0371 3.2606 0.4752 C 0 0 0 0 0 0 0.1697 0.8654 0.3108 C 0 0 0 0 0 0 0.3966 -0.4467 0.0393 C 0 0 0 0 0 0 1.7460 -0.8951 -0.3745 C 0 0 0 0 0 0 2.0595 -2.0598 -0.6171 O 0 0 0 0 0 0 2.6839 0.0618 -0.4831 N 0 0 0 0 0 0 3.5964 -0.2532 -0.7660 H 0 0 0 0 0 0 -0.5944 -1.4284 0.1475 N 0 0 0 0 0 0 -1.4121 -1.6119 1.3467 C 0 0 0 0 0 0 -2.9107 -1.4614 1.0324 C 0 0 0 0 0 0 -3.3323 -2.4081 -0.1009 C 0 0 0 0 0 0 -2.4320 -2.1891 -1.3257 C 0 0 0 0 0 0 -0.9464 -2.3282 -0.9531 C 0 0 0 0 0 0 -1.0431 1.3265 0.6584 O 0 0 0 0 0 0 1.9614 5.2140 0.5484 H 0 0 0 0 0 0 4.1926 4.4022 -0.1911 H 0 0 0 0 0 0 4.5437 1.9942 -0.6773 H 0 0 0 0 0 0 0.0821 3.6419 0.8019 H 0 0 0 0 0 0 -1.2143 -2.6055 1.7514 H 0 0 0 0 0 0 -1.1193 -0.9078 2.1266 H 0 0 0 0 0 0 -3.1196 -0.4308 0.7439 H 0 0 0 0 0 0 -3.5014 -1.6576 1.9274 H 0 0 0 0 0 0 -4.3772 -2.2423 -0.3640 H 0 0 0 0 0 0 -3.2511 -3.4426 0.2345 H 0 0 0 0 0 0 -2.6073 -1.1933 -1.7353 H 0 0 0 0 0 0 -2.6873 -2.8986 -2.1132 H 0 0 0 0 0 0 -0.3399 -2.1212 -1.8359 H 0 0 0 0 0 0 -0.7192 -3.3540 -0.6590 H 0 0 0 0 0 0 -0.9837 2.2658 0.6957 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03944832 > 20.715 > 0.000135853 > 1 > ZINC03944832-1204 $$$$ ZINC03944832 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.9321 4.1157 -0.0314 C 0 0 0 0 0 0 3.2630 3.6637 -0.0214 C 0 0 0 0 0 0 3.5314 2.2826 -0.0023 C 0 0 0 0 0 0 2.4926 1.3311 0.0073 C 0 0 0 0 0 0 1.1454 1.7971 -0.0029 C 0 0 0 0 0 0 0.8741 3.1873 -0.0222 C 0 0 0 0 0 0 0.1027 0.8404 0.0068 C 0 0 0 0 0 0 0.4440 -0.5324 0.0259 C 0 0 0 0 0 0 1.8094 -0.8714 0.0344 C 0 0 0 0 0 0 2.0985 -2.1950 0.0525 O 0 0 0 0 0 0 2.8088 0.0220 0.0256 N 0 0 0 0 0 0 1.2218 -2.5646 0.0539 H 0 0 0 0 0 0 -0.4760 -1.5270 0.0366 N 0 0 0 0 0 0 -1.1096 -1.9645 1.2803 C 0 0 0 0 0 0 -2.6112 -1.6363 1.2974 C 0 0 0 0 0 0 -3.3132 -2.1882 0.0484 C 0 0 0 0 0 0 -2.6161 -1.6620 -1.2145 C 0 0 0 0 0 0 -1.1140 -1.9881 -1.1963 C 0 0 0 0 0 0 -1.2136 1.2272 -0.0015 O 0 0 0 0 0 0 1.7250 5.1780 -0.0462 H 0 0 0 0 0 0 4.0785 4.3733 -0.0284 H 0 0 0 0 0 0 4.5518 1.9300 0.0055 H 0 0 0 0 0 0 -0.1355 3.5648 -0.0304 H 0 0 0 0 0 0 -0.9671 -3.0406 1.3896 H 0 0 0 0 0 0 -0.6213 -1.4983 2.1380 H 0 0 0 0 0 0 -2.7470 -0.5553 1.3452 H 0 0 0 0 0 0 -3.0709 -2.0434 2.1983 H 0 0 0 0 0 0 -4.3645 -1.8998 0.0474 H 0 0 0 0 0 0 -3.2838 -3.2782 0.0595 H 0 0 0 0 0 0 -2.7536 -0.5826 -1.2846 H 0 0 0 0 0 0 -3.0786 -2.0883 -2.1050 H 0 0 0 0 0 0 -0.6292 -1.5377 -2.0644 H 0 0 0 0 0 0 -0.9706 -3.0659 -1.2859 H 0 0 0 0 0 0 -1.3234 2.1611 -0.0117 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03944832 > -11.1812 > 0.00013505 > 1 > ZINC03944832-1205 $$$$ ZINC03944908 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.8091 2.0522 0.1739 C 0 0 0 0 0 0 2.4343 1.4167 0.1295 C 0 0 0 0 0 0 1.2806 2.0804 0.2986 C 0 0 0 0 0 0 0.0124 1.3566 0.2321 C 0 0 0 0 0 0 0.0184 0.0151 -0.0266 C 0 0 0 0 0 0 1.2992 -0.7032 -0.2003 C 0 0 0 0 0 0 1.3997 -1.9076 -0.4211 O 0 0 0 0 0 0 2.4160 0.0433 -0.1102 N 0 0 0 0 0 0 3.2951 -0.4344 -0.2289 H 0 0 0 0 0 0 -1.2451 -0.7545 -0.0659 C 0 0 0 0 0 0 -1.9953 -0.9460 1.1157 C 0 0 0 0 0 0 -3.2055 -1.6650 1.0736 C 0 0 0 0 0 0 -3.6657 -2.1992 -0.1458 C 0 0 0 0 0 0 -2.9135 -2.0191 -1.3231 C 0 0 0 0 0 0 -1.7032 -1.2997 -1.2842 C 0 0 0 0 0 0 -1.2377 1.9905 0.3874 N 0 0 0 0 0 0 -1.5365 3.2503 0.7507 C 0 0 0 0 0 0 -0.7223 4.1181 1.0516 O 0 0 0 0 0 0 -3.0215 3.5834 0.7930 C 0 0 0 0 0 0 4.6054 1.3254 0.0097 H 0 0 0 0 0 0 3.8911 2.8237 -0.5927 H 0 0 0 0 0 0 3.9740 2.5217 1.1445 H 0 0 0 0 0 0 1.3290 3.1446 0.4729 H 0 0 0 0 0 0 -1.6409 -0.5463 2.0556 H 0 0 0 0 0 0 -3.7770 -1.8146 1.9784 H 0 0 0 0 0 0 -4.5910 -2.7568 -0.1767 H 0 0 0 0 0 0 -3.2608 -2.4391 -2.2561 H 0 0 0 0 0 0 -1.1257 -1.1716 -2.1889 H 0 0 0 0 0 0 -2.0278 1.3885 0.2049 H 0 0 0 0 0 0 -3.4706 3.4566 -0.1919 H 0 0 0 0 0 0 -3.5390 2.9388 1.5033 H 0 0 0 0 0 0 -3.1700 4.6184 1.1030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03944908 > 16.7407 > 5.16714e-05 > 1 > ZINC03944908-1206 $$$$ ZINC03944908 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7949 2.0244 0.1512 C 0 0 0 0 0 0 2.4436 1.3455 0.1106 C 0 0 0 0 0 0 1.2601 2.0860 0.2591 C 0 0 0 0 0 0 0.0212 1.4101 0.2149 C 0 0 0 0 0 0 0.0254 0.0075 0.0068 C 0 0 0 0 0 0 1.2786 -0.6335 -0.1326 C 0 0 0 0 0 0 1.3190 -1.9800 -0.3248 O 0 0 0 0 0 0 2.4535 0.0153 -0.0833 N 0 0 0 0 0 0 0.4453 -2.3364 -0.3038 H 0 0 0 0 0 0 -1.2288 -0.7640 -0.0624 C 0 0 0 0 0 0 -1.9307 -1.0990 1.1157 C 0 0 0 0 0 0 -3.1314 -1.8315 1.0507 C 0 0 0 0 0 0 -3.6419 -2.2368 -0.1966 C 0 0 0 0 0 0 -2.9492 -1.9084 -1.3769 C 0 0 0 0 0 0 -1.7488 -1.1757 -1.3084 C 0 0 0 0 0 0 -1.2439 2.0568 0.3350 N 0 0 0 0 0 0 -1.5537 3.3111 0.7033 C 0 0 0 0 0 0 -0.7455 4.1771 1.0261 O 0 0 0 0 0 0 -3.0400 3.6433 0.7197 C 0 0 0 0 0 0 4.5723 1.3260 0.4631 H 0 0 0 0 0 0 4.0519 2.4051 -0.8370 H 0 0 0 0 0 0 3.7870 2.8581 0.8532 H 0 0 0 0 0 0 1.3217 3.1549 0.4006 H 0 0 0 0 0 0 -1.5453 -0.7959 2.0798 H 0 0 0 0 0 0 -3.6594 -2.0853 1.9590 H 0 0 0 0 0 0 -4.5627 -2.8009 -0.2479 H 0 0 0 0 0 0 -3.3385 -2.2193 -2.3361 H 0 0 0 0 0 0 -1.2262 -0.9272 -2.2224 H 0 0 0 0 0 0 -2.0301 1.4552 0.1446 H 0 0 0 0 0 0 -3.4713 3.5223 -0.2739 H 0 0 0 0 0 0 -3.5708 2.9955 1.4173 H 0 0 0 0 0 0 -3.1944 4.6767 1.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03944908 > -30.9334 > 8.38544e-05 > 1 > ZINC03944908-1207 $$$$ ZINC03944939 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0360 0.9908 -0.5115 C 0 0 0 0 0 0 1.2361 1.6776 -0.2435 C 0 0 0 0 0 0 1.2118 3.0542 0.0495 C 0 0 0 0 0 0 -0.0188 3.7402 0.0735 C 0 0 0 0 0 0 -1.2270 3.0587 -0.1936 C 0 0 0 0 0 0 -1.1949 1.6762 -0.4876 C 0 0 0 0 0 0 -2.4593 3.8630 -0.1433 C 0 0 0 0 0 0 -2.4266 5.1836 0.1424 C 0 0 0 0 0 0 -1.1631 5.8903 0.4138 C 0 0 0 0 0 0 -1.0616 7.0858 0.6640 O 0 0 0 0 0 0 -0.0552 5.1273 0.3659 N 0 0 0 0 0 0 0.8248 5.5879 0.5489 H 0 0 0 0 0 0 -3.9070 6.1938 0.2181 S 0 3 0 0 0 0 -3.6621 7.5762 -0.9325 C 0 0 0 0 0 0 -4.1443 8.8293 -0.1966 C 0 0 0 0 0 0 -3.6529 8.7144 1.2532 C 0 0 0 0 0 0 -3.8057 7.2488 1.7017 C 0 0 0 0 0 0 -3.6105 3.2192 -0.3911 O 0 0 0 0 0 0 0.0627 -0.0668 -0.7361 H 0 0 0 0 0 0 2.1774 1.1457 -0.2634 H 0 0 0 0 0 0 2.1408 3.5682 0.2528 H 0 0 0 0 0 0 -2.0943 1.1176 -0.6980 H 0 0 0 0 0 0 -2.6133 7.6873 -1.2029 H 0 0 0 0 0 0 -4.2111 7.4046 -1.8588 H 0 0 0 0 0 0 -5.2349 8.8672 -0.2124 H 0 0 0 0 0 0 -3.7858 9.7424 -0.6745 H 0 0 0 0 0 0 -4.1892 9.3950 1.9162 H 0 0 0 0 0 0 -2.6032 9.0074 1.3016 H 0 0 0 0 0 0 -4.7465 7.1322 2.2405 H 0 0 0 0 0 0 -3.0169 6.9366 2.3865 H 0 0 0 0 0 0 -3.4039 2.3091 -0.5563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 13 1 M END > ZINC03944939 > 25.8772 > 0.000136263 > 1 > ZINC03944939-1208 $$$$ ZINC03944939 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0099 1.0382 -0.4936 C 0 0 0 0 0 0 1.2085 1.7099 -0.1965 C 0 0 0 0 0 0 1.1828 3.0834 0.1087 C 0 0 0 0 0 0 -0.0248 3.8041 0.1235 C 0 0 0 0 0 0 -1.2363 3.1190 -0.1776 C 0 0 0 0 0 0 -1.2116 1.7373 -0.4854 C 0 0 0 0 0 0 -2.4462 3.8513 -0.1602 C 0 0 0 0 0 0 -2.4115 5.2269 0.1540 C 0 0 0 0 0 0 -1.1558 5.8099 0.4355 C 0 0 0 0 0 0 -1.0406 7.1279 0.7371 O 0 0 0 0 0 0 -0.0080 5.1224 0.4199 N 0 0 0 0 0 0 -0.1243 7.3248 0.8930 H 0 0 0 0 0 0 -3.9328 6.1540 0.1802 S 0 3 0 0 0 0 -3.7393 7.5338 -0.9789 C 0 0 0 0 0 0 -4.2754 8.7770 -0.2659 C 0 0 0 0 0 0 -3.8024 8.6875 1.1902 C 0 0 0 0 0 0 -3.9644 7.2283 1.6482 C 0 0 0 0 0 0 -3.6462 3.2508 -0.4431 O 0 0 0 0 0 0 0.0332 -0.0193 -0.7283 H 0 0 0 0 0 0 2.1473 1.1718 -0.2029 H 0 0 0 0 0 0 2.1074 3.5940 0.3358 H 0 0 0 0 0 0 -2.1088 1.1858 -0.7189 H 0 0 0 0 0 0 -2.6857 7.6736 -1.2191 H 0 0 0 0 0 0 -4.2612 7.3320 -1.9150 H 0 0 0 0 0 0 -5.3663 8.7778 -0.2992 H 0 0 0 0 0 0 -3.9394 9.6969 -0.7470 H 0 0 0 0 0 0 -4.3528 9.3733 1.8361 H 0 0 0 0 0 0 -2.7549 8.9838 1.2501 H 0 0 0 0 0 0 -4.9389 7.1021 2.1215 H 0 0 0 0 0 0 -3.2138 6.9367 2.3834 H 0 0 0 0 0 0 -3.5773 2.3246 -0.6300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 13 1 M END > ZINC03944939 > 11.2949 > 8.11301e-05 > 1 > ZINC03944939-1209 $$$$ ZINC03944970 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 9.5924 4.1274 -0.0666 C 0 0 0 0 0 0 8.4396 3.1221 -0.0617 C 0 0 0 0 0 0 7.2174 3.8450 -0.0459 O 0 0 0 0 0 0 6.0363 3.1365 -0.0390 C 0 0 0 0 0 0 5.9536 1.7217 -0.0466 C 0 0 0 0 0 0 4.7006 1.0793 -0.0386 C 0 0 0 0 0 0 3.5182 1.8424 -0.0230 C 0 0 0 0 0 0 3.5848 3.2563 -0.0153 C 0 0 0 0 0 0 4.8460 3.8899 -0.0234 C 0 0 0 0 0 0 2.3285 4.0637 0.0012 C 0 0 0 0 0 0 1.0627 3.2669 0.0084 C 0 0 0 0 0 0 -0.1943 3.9114 0.0240 C 0 0 0 0 0 0 -1.3835 3.1556 0.0307 C 0 0 0 0 0 0 -1.3273 1.7479 0.0219 C 0 0 0 0 0 0 -0.0763 1.0957 0.0063 C 0 0 0 0 0 0 1.1163 1.8506 -0.0005 C 0 0 0 0 0 0 2.3166 1.2403 -0.0153 N 0 0 0 0 0 0 -2.4637 1.0351 0.0283 N 0 0 0 0 0 0 2.3325 5.2986 0.0084 O 0 0 0 0 0 0 9.5589 4.7626 0.8188 H 0 0 0 0 0 0 10.5559 3.6180 -0.0786 H 0 0 0 0 0 0 9.5424 4.7730 -0.9436 H 0 0 0 0 0 0 8.5151 2.4818 0.8186 H 0 0 0 0 0 0 8.4985 2.4923 -0.9508 H 0 0 0 0 0 0 6.8378 1.1039 -0.0585 H 0 0 0 0 0 0 4.6573 0.0002 -0.0446 H 0 0 0 0 0 0 4.9057 4.9691 -0.0176 H 0 0 0 0 0 0 -0.2481 4.9908 0.0308 H 0 0 0 0 0 0 -2.3343 3.6689 0.0426 H 0 0 0 0 0 0 -0.0291 0.0170 -0.0005 H 0 0 0 0 0 0 -2.4612 0.0253 0.0224 H 0 0 0 0 0 0 -3.3700 1.4808 0.0394 H 0 0 0 0 0 0 2.3127 0.2300 -0.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03944970 > 9.3961 > 0.000121104 > 1 > ZINC03944970-1210 $$$$ ZINC03944970 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 9.5463 4.1693 -0.0632 C 0 0 0 0 0 0 8.4067 3.1489 -0.0591 C 0 0 0 0 0 0 7.1750 3.8554 -0.0432 O 0 0 0 0 0 0 6.0044 3.1295 -0.0370 C 0 0 0 0 0 0 5.9406 1.7161 -0.0453 C 0 0 0 0 0 0 4.6940 1.0626 -0.0379 C 0 0 0 0 0 0 3.4875 1.7888 -0.0222 C 0 0 0 0 0 0 3.5503 3.2041 -0.0138 C 0 0 0 0 0 0 4.8018 3.8600 -0.0213 C 0 0 0 0 0 0 2.3414 3.9325 0.0019 C 0 0 0 0 0 0 1.1123 3.2330 0.0089 C 0 0 0 0 0 0 -0.1308 3.9106 0.0246 C 0 0 0 0 0 0 -1.3375 3.1867 0.0312 C 0 0 0 0 0 0 -1.3133 1.7809 0.0221 C 0 0 0 0 0 0 -0.0757 1.1062 0.0064 C 0 0 0 0 0 0 1.1470 1.8127 -0.0004 C 0 0 0 0 0 0 2.3116 1.1304 -0.0155 N 0 0 0 0 0 0 -2.4658 1.0930 0.0284 N 0 0 0 0 0 0 2.3621 5.3032 0.0104 O 0 0 0 0 0 0 9.5042 4.8034 0.8226 H 0 0 0 0 0 0 10.5162 3.6724 -0.0753 H 0 0 0 0 0 0 9.4879 4.8145 -0.9399 H 0 0 0 0 0 0 8.4905 2.5092 0.8209 H 0 0 0 0 0 0 8.4741 2.5204 -0.9485 H 0 0 0 0 0 0 6.8307 1.1071 -0.0574 H 0 0 0 0 0 0 4.6580 -0.0166 -0.0444 H 0 0 0 0 0 0 4.8490 4.9391 -0.0149 H 0 0 0 0 0 0 -0.1863 4.9872 0.0319 H 0 0 0 0 0 0 -2.2776 3.7197 0.0432 H 0 0 0 0 0 0 -0.0457 0.0269 -0.0006 H 0 0 0 0 0 0 -2.4783 0.0826 0.0222 H 0 0 0 0 0 0 -3.3653 1.5518 0.0396 H 0 0 0 0 0 0 1.4939 5.6677 0.0207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 27 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03944970 > 0.188188 > 0.000159659 > 1 > ZINC03944970-1211 $$$$ ZINC03950321 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.1495 5.2897 3.2093 C 0 0 0 0 0 0 5.4983 5.0330 1.8426 C 0 0 0 0 0 0 5.8305 3.6369 1.2671 C 0 0 1 0 0 0 5.5810 2.8715 2.0018 H 0 0 0 0 0 0 5.0370 3.3515 -0.0276 C 0 0 0 0 0 0 5.5466 3.7045 -1.1465 N 0 0 0 0 0 0 6.8470 4.2293 -1.1995 C 0 0 0 0 0 0 7.3251 4.8190 -2.3929 C 0 0 0 0 0 0 8.6507 5.2992 -2.4554 C 0 0 0 0 0 0 9.5051 5.1848 -1.3430 C 0 0 0 0 0 0 9.0355 4.5950 -0.1537 C 0 0 0 0 0 0 7.7097 4.1306 -0.0794 C 0 0 0 0 0 0 7.2488 3.5595 1.0822 O 0 0 0 0 0 0 10.7853 5.6482 -1.4290 O 0 0 0 0 0 0 6.4272 4.9344 -3.6120 C 0 0 0 0 0 0 3.7139 2.6598 0.0021 C 0 0 0 0 0 0 3.1839 2.0838 -1.1782 C 0 0 0 0 0 0 1.9338 1.4344 -1.1631 C 0 0 0 0 0 0 1.1968 1.3569 0.0337 C 0 0 0 0 0 0 1.7100 1.9296 1.2111 C 0 0 0 0 0 0 2.9600 2.5789 1.1974 C 0 0 0 0 0 0 -0.0137 0.7323 0.0636 O 0 0 0 0 0 0 5.8815 6.2757 3.5895 H 0 0 0 0 0 0 5.8317 4.5504 3.9448 H 0 0 0 0 0 0 7.2371 5.2467 3.1407 H 0 0 0 0 0 0 5.8086 5.8096 1.1420 H 0 0 0 0 0 0 4.4183 5.1422 1.9461 H 0 0 0 0 0 0 9.0235 5.7513 -3.3629 H 0 0 0 0 0 0 9.6751 4.4988 0.7101 H 0 0 0 0 0 0 11.2907 5.5150 -0.6423 H 0 0 0 0 0 0 6.1221 3.9433 -3.9484 H 0 0 0 0 0 0 5.5304 5.5037 -3.3665 H 0 0 0 0 0 0 6.9322 5.4345 -4.4383 H 0 0 0 0 0 0 3.7366 2.1340 -2.1059 H 0 0 0 0 0 0 1.5533 1.0015 -2.0765 H 0 0 0 0 0 0 1.1407 1.8719 2.1278 H 0 0 0 0 0 0 3.3184 3.0139 2.1177 H 0 0 0 0 0 0 -0.2820 0.3779 -0.7700 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 13 1 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 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03950321 > 3_S_13_5_2_4 > 22.4277 > 0.000123165 > 1 > 3_S_13_5_2_4 > 3_S_13_5_2_4 > ZINC03950321-1212 $$$$ ZINC03955269 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.6958 -0.2238 -0.4928 C 0 0 0 0 0 0 -2.4835 1.2370 -0.2015 C 0 0 0 0 0 0 -3.5088 2.2129 -0.0058 C 0 0 0 0 0 0 -2.9240 3.4236 0.2353 C 0 0 0 0 0 0 -1.5670 3.2021 0.1899 N 0 0 0 0 0 0 -0.8398 3.9054 0.3297 H 0 0 0 0 0 0 -1.2802 1.8824 -0.0737 C 0 0 0 0 0 0 0.0680 1.3965 -0.1719 C 0 0 0 0 0 0 1.2941 1.9610 -0.0603 C 0 0 0 0 0 0 2.5810 1.2855 -0.1962 C 0 0 0 0 0 0 2.9111 -0.0524 -0.4635 C 0 0 0 0 0 0 4.2841 -0.3653 -0.5272 C 0 0 0 0 0 0 5.2331 0.6612 -0.3231 C 0 0 0 0 0 0 4.8994 1.9468 -0.0663 N 0 0 0 0 0 0 3.5850 2.2226 -0.0101 C 0 0 0 0 0 0 2.9662 3.4452 0.2345 N 0 0 0 0 0 0 1.6297 3.3619 0.2190 C 0 0 0 0 0 0 0.8873 4.3238 0.4117 O 0 0 0 0 0 0 -3.4892 4.7764 0.5058 C 0 0 0 0 0 0 -2.2431 -0.8346 0.2881 H 0 0 0 0 0 0 -3.7598 -0.4563 -0.5383 H 0 0 0 0 0 0 -2.2446 -0.4879 -1.4492 H 0 0 0 0 0 0 -4.5751 2.0406 -0.0393 H 0 0 0 0 0 0 0.0840 0.3388 -0.3830 H 0 0 0 0 0 0 2.1536 -0.8073 -0.6135 H 0 0 0 0 0 0 4.6097 -1.3752 -0.7290 H 0 0 0 0 0 0 6.2898 0.4427 -0.3677 H 0 0 0 0 0 0 3.4859 4.2893 0.4025 H 0 0 0 0 0 0 -3.1657 5.1450 1.4796 H 0 0 0 0 0 0 -3.1672 5.4907 -0.2524 H 0 0 0 0 0 0 -4.5790 4.7509 0.5017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03955269 > -32.6119 > 7.56293e-05 > 1 > ZINC03955269-1213 $$$$ ZINC03958228 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1441 4.1451 -0.1095 C 0 0 0 0 0 0 1.1703 3.4756 -0.0870 N 0 0 0 0 0 0 1.1910 2.0369 -0.0652 C 0 0 0 0 0 0 -0.0055 1.2727 -0.0645 C 0 0 0 0 0 0 0.0405 -0.1341 -0.0352 C 0 0 0 0 0 0 1.2783 -0.7950 -0.0048 C 0 0 0 0 0 0 2.4711 -0.0514 -0.0052 C 0 0 0 0 0 0 2.4324 1.3634 -0.0378 C 0 0 0 0 0 0 3.6439 2.1923 -0.0425 C 0 0 0 0 0 0 3.6032 3.5465 -0.0834 C 0 0 0 0 0 0 2.3027 4.2456 -0.0789 C 0 0 0 0 0 0 2.2313 5.4774 -0.0718 O 0 0 0 0 0 0 4.8581 4.3371 -0.0421 C 0 0 0 0 0 0 5.7622 4.1878 1.0338 C 0 0 0 0 0 0 6.9524 4.9403 1.0709 C 0 0 0 0 0 0 7.2454 5.8477 0.0346 C 0 0 0 0 0 0 6.3475 6.0026 -1.0392 C 0 0 0 0 0 0 5.1577 5.2497 -1.0784 C 0 0 0 0 0 0 4.8036 1.5137 -0.0386 O 0 0 0 0 0 0 -1.1083 -0.8677 -0.0343 O 0 0 0 0 0 0 -0.1120 5.2350 -0.1357 H 0 0 0 0 0 0 -0.7064 3.8395 -0.9919 H 0 0 0 0 0 0 -0.7157 3.8794 0.7800 H 0 0 0 0 0 0 -0.9728 1.7492 -0.0843 H 0 0 0 0 0 0 1.3118 -1.8749 0.0196 H 0 0 0 0 0 0 3.4021 -0.5956 0.0214 H 0 0 0 0 0 0 5.5443 3.4924 1.8312 H 0 0 0 0 0 0 7.6399 4.8207 1.8953 H 0 0 0 0 0 0 8.1574 6.4261 0.0642 H 0 0 0 0 0 0 6.5688 6.7013 -1.8326 H 0 0 0 0 0 0 4.4715 5.3797 -1.9027 H 0 0 0 0 0 0 4.5968 0.5946 -0.0811 H 0 0 0 0 0 0 -1.8997 -0.3524 -0.0541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03958228 > 41.6201 > 0.000129169 > 1 > ZINC03958228-1214 $$$$ ZINC03961408 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.8371 -0.7155 -0.4385 C 0 0 0 0 0 0 2.4830 -0.0519 -0.2891 C 0 0 0 0 0 0 2.3799 1.3368 0.1049 C 0 0 0 0 0 0 1.1727 1.9165 0.2322 C 0 0 0 0 0 0 -0.0116 1.1675 0.0021 N 0 0 0 0 0 0 0.0195 -0.1439 -0.4006 C 0 0 0 0 0 0 -1.0068 -0.7965 -0.5954 O 0 0 0 0 0 0 1.3489 -0.7409 -0.5324 C 0 0 0 0 0 0 -1.2091 1.8346 0.0498 N 0 0 0 0 0 0 -2.0210 1.7121 1.0506 C 0 0 0 0 0 0 -1.8991 0.9913 2.3268 C 0 0 0 0 0 0 -0.8614 0.2320 2.9076 C 0 0 0 0 0 0 -1.0762 -0.3302 4.1869 C 0 0 0 0 0 0 -2.3000 -0.1274 4.8702 C 0 0 0 0 0 0 -3.3283 0.6465 4.2888 C 0 0 0 0 0 0 -3.0920 1.1934 3.0161 C 0 0 0 0 0 0 -3.9393 2.0072 2.2572 N 0 0 0 0 0 0 -3.3577 2.3574 1.1039 C 0 0 0 0 0 0 -3.8459 3.0983 0.2532 O 0 0 0 0 0 0 1.0138 3.3785 0.6353 C 0 0 0 0 0 0 3.8449 -1.6912 0.0488 H 0 0 0 0 0 0 4.0743 -0.8571 -1.4935 H 0 0 0 0 0 0 4.6259 -0.1100 0.0090 H 0 0 0 0 0 0 3.2772 1.9127 0.2829 H 0 0 0 0 0 0 1.4064 -1.7752 -0.8364 H 0 0 0 0 0 0 0.0800 0.0770 2.4052 H 0 0 0 0 0 0 -0.2974 -0.9203 4.6490 H 0 0 0 0 0 0 -2.4468 -0.5648 5.8476 H 0 0 0 0 0 0 -4.2605 0.8120 4.8095 H 0 0 0 0 0 0 -4.8568 2.3045 2.5496 H 0 0 0 0 0 0 0.4828 3.4641 1.5836 H 0 0 0 0 0 0 1.9837 3.8621 0.7532 H 0 0 0 0 0 0 0.4617 3.9332 -0.1249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03961408 > 57.4042 > 7.30492e-05 > 1 > ZINC03961408-1215 $$$$ ZINC03961422 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4840 4.1046 -0.1229 C 0 0 0 0 0 0 1.2121 3.2805 -0.1137 C 0 0 0 0 0 0 -0.0502 3.8717 0.2766 C 0 0 0 0 0 0 -1.1684 3.1239 0.3052 C 0 0 0 0 0 0 -1.1183 1.7470 -0.0399 N 0 0 0 0 0 0 0.0355 1.1405 -0.4654 C 0 0 0 0 0 0 0.0616 -0.0390 -0.8264 O 0 0 0 0 0 0 1.2350 1.9785 -0.4671 C 0 0 0 0 0 0 -2.2856 1.0222 -0.0071 N 0 0 0 0 0 0 -2.5825 0.2777 1.0105 C 0 0 0 0 0 0 -3.7507 -0.5833 1.1086 C 0 0 0 0 0 0 -4.7932 -0.8337 0.1981 C 0 0 0 0 0 0 -5.8056 -1.7416 0.5870 C 0 0 0 0 0 0 -5.7617 -2.3739 1.8555 C 0 0 0 0 0 0 -4.7058 -2.1117 2.7587 C 0 0 0 0 0 0 -3.7119 -1.2064 2.3497 C 0 0 0 0 0 0 -2.5757 -0.7776 3.0459 N 0 0 0 0 0 0 -1.8748 0.1038 2.3194 C 0 0 0 0 0 0 -0.8551 0.6810 2.6933 O 0 0 0 0 0 0 -2.5215 3.7048 0.7014 C 0 0 0 0 0 0 3.1611 3.7623 0.6604 H 0 0 0 0 0 0 2.9936 4.0126 -1.0826 H 0 0 0 0 0 0 2.2734 5.1607 0.0478 H 0 0 0 0 0 0 -0.0937 4.9177 0.5440 H 0 0 0 0 0 0 2.1674 1.5195 -0.7582 H 0 0 0 0 0 0 -4.8129 -0.3482 -0.7672 H 0 0 0 0 0 0 -6.6196 -1.9569 -0.0909 H 0 0 0 0 0 0 -6.5437 -3.0659 2.1347 H 0 0 0 0 0 0 -4.6686 -2.5928 3.7255 H 0 0 0 0 0 0 -2.3283 -1.0818 3.9744 H 0 0 0 0 0 0 -2.4741 4.7918 0.7683 H 0 0 0 0 0 0 -3.2914 3.4580 -0.0304 H 0 0 0 0 0 0 -2.8257 3.3238 1.6766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03961422 > 55.9985 > 0.000144777 > 1 > ZINC03961422-1216 $$$$ ZINC03961476 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.7646 -1.8493 0.2213 C 0 0 0 0 0 0 1.3426 -0.4621 0.0744 N 0 0 0 0 0 0 2.1167 0.6736 0.0012 C 0 0 0 0 0 0 1.3048 1.7576 -0.0849 C 0 0 0 0 0 0 -0.0274 1.3269 -0.0874 N 0 3 0 0 0 0 0.0332 -0.0297 -0.0078 C 0 0 0 0 0 0 -1.1724 -0.8847 -0.0083 C 0 0 0 0 0 0 -1.2904 -1.9754 -0.9005 C 0 0 0 0 0 0 -2.4337 -2.7982 -0.8910 C 0 0 0 0 0 0 -3.4808 -2.5368 0.0117 C 0 0 0 0 0 0 -3.3824 -1.4495 0.8992 C 0 0 0 0 0 0 -2.2362 -0.6312 0.8862 C 0 0 0 0 0 0 -1.0611 2.0884 -0.1554 O 0 5 0 0 0 0 1.6872 3.1888 -0.1575 C 0 0 0 0 0 0 3.1081 3.3468 0.4172 C 0 0 0 0 0 0 4.1196 2.2524 -0.0349 C 0 0 0 0 0 0 3.5967 0.7955 -0.0170 C 0 0 0 0 0 0 4.3619 -0.2232 -0.0466 N 0 0 0 0 0 0 5.7348 0.1742 -0.1178 O 0 0 0 0 0 0 2.1166 -2.2307 -0.7373 H 0 0 0 0 0 0 2.5705 -1.9194 0.9517 H 0 0 0 0 0 0 0.9472 -2.4737 0.5805 H 0 0 0 0 0 0 -0.4989 -2.1816 -1.6060 H 0 0 0 0 0 0 -2.5101 -3.6263 -1.5807 H 0 0 0 0 0 0 -4.3617 -3.1627 0.0177 H 0 0 0 0 0 0 -4.1885 -1.2356 1.5860 H 0 0 0 0 0 0 -2.1775 0.2112 1.5614 H 0 0 0 0 0 0 0.9745 3.8079 0.3899 H 0 0 0 0 0 0 1.6568 3.5167 -1.1970 H 0 0 0 0 0 0 3.0330 3.2915 1.5044 H 0 0 0 0 0 0 3.4967 4.3418 0.1982 H 0 0 0 0 0 0 5.0047 2.3352 0.5965 H 0 0 0 0 0 0 4.4483 2.4680 -1.0516 H 0 0 0 0 0 0 6.1869 -0.6580 -0.1399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 M CHG 2 5 1 13 -1 M END > ZINC03961476 > 29.0437 > 9.02467e-05 > 1 > ZINC03961476-1217 $$$$ ZINC03966884 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.4374 4.6493 0.1125 C 0 0 0 0 0 0 -1.9551 3.4304 -0.3989 C 0 0 0 0 0 0 -1.1181 2.3023 -0.5658 C 0 0 0 0 0 0 0.2324 2.4420 -0.2065 C 0 0 0 0 0 0 0.7475 3.6388 0.2972 C 0 0 0 0 0 0 -0.0718 4.7706 0.4693 C 0 0 0 0 0 0 2.1696 3.4352 0.5626 C 0 0 0 0 0 0 2.4714 2.1740 0.2274 N 0 0 0 0 0 0 1.3611 1.5013 -0.2449 C 0 0 0 0 0 0 1.4342 0.2670 -0.6294 N 0 0 0 0 0 0 2.6546 -0.4111 -0.5464 C 0 0 0 0 0 0 3.4399 -0.5841 -1.7050 C 0 0 0 0 0 0 4.6780 -1.2502 -1.6287 C 0 0 0 0 0 0 5.1400 -1.7543 -0.3986 C 0 0 0 0 0 0 4.3366 -1.6170 0.7624 C 0 0 0 0 0 0 3.1029 -0.9436 0.6831 C 0 0 0 0 0 0 4.7428 -2.1198 1.9761 O 0 0 0 0 0 0 5.7711 -3.1013 1.8850 C 0 0 0 0 0 0 6.8828 -2.5891 0.9553 C 0 0 0 0 0 0 6.3617 -2.3846 -0.3545 O 0 0 0 0 0 0 -2.1007 5.4966 0.2298 H 0 0 0 0 0 0 -3.0018 3.3627 -0.6641 H 0 0 0 0 0 0 -1.4991 1.3668 -0.9542 H 0 0 0 0 0 0 0.3143 5.7023 0.8579 H 0 0 0 0 0 0 4.0006 4.1315 1.2153 H 0 0 0 0 0 0 3.3620 1.7028 0.2824 H 0 0 0 0 0 0 3.0971 -0.2124 -2.6606 H 0 0 0 0 0 0 5.2792 -1.3797 -2.5173 H 0 0 0 0 0 0 2.4969 -0.8570 1.5737 H 0 0 0 0 0 0 5.3573 -4.0406 1.5148 H 0 0 0 0 0 0 6.1673 -3.2941 2.8821 H 0 0 0 0 0 0 7.6960 -3.3132 0.9018 H 0 0 0 0 0 0 7.3052 -1.6575 1.3340 H 0 0 0 0 0 0 3.0256 4.3408 1.0532 N 0 3 0 0 0 0 2.6937 5.2695 1.2749 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 25 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03966884 > 51.0805 > 0.000119719 > 1 > ZINC03966884-1218 $$$$ ZINC03966885 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -6.3614 2.9200 4.6365 C 0 0 0 0 0 0 -5.0277 3.3057 4.3456 C 0 0 0 0 0 0 -4.2404 2.5604 3.4379 C 0 0 0 0 0 0 -4.8277 1.4308 2.8373 C 0 0 0 0 0 0 -6.1420 1.0492 3.1256 C 0 0 0 0 0 0 -6.9387 1.7799 4.0274 C 0 0 0 0 0 0 -6.4421 -0.1533 2.3527 C 0 0 0 0 0 0 -7.7432 -1.6563 1.7907 H 0 0 0 0 0 0 -5.3527 -0.4681 1.6405 N 0 0 0 0 0 0 -4.3362 0.4263 1.8642 C 0 0 0 0 0 0 -3.2387 0.2173 1.2189 N 0 0 0 0 0 0 -2.1988 1.1224 1.4153 C 0 0 0 0 0 0 -1.2032 0.8579 2.3798 C 0 0 0 0 0 0 -0.1520 1.7724 2.5809 C 0 0 0 0 0 0 -0.0777 2.9499 1.8138 C 0 0 0 0 0 0 -1.0774 3.2231 0.8449 C 0 0 0 0 0 0 -2.1192 2.2991 0.6379 C 0 0 0 0 0 0 -1.0512 4.3743 0.0917 O 0 0 0 0 0 0 -0.1666 5.3814 0.5747 C 0 0 0 0 0 0 1.1775 4.7493 0.9699 C 0 0 0 0 0 0 0.9675 3.8176 2.0255 O 0 0 0 0 0 0 -6.9413 3.5087 5.3357 H 0 0 0 0 0 0 -4.6064 4.1800 4.8237 H 0 0 0 0 0 0 -3.2233 2.8563 3.2197 H 0 0 0 0 0 0 -7.9550 1.4916 4.2554 H 0 0 0 0 0 0 -5.2205 -1.2355 1.0009 H 0 0 0 0 0 0 -1.2333 -0.0493 2.9664 H 0 0 0 0 0 0 0.6135 1.5655 3.3148 H 0 0 0 0 0 0 -2.8605 2.5090 -0.1191 H 0 0 0 0 0 0 -0.0196 6.1266 -0.2073 H 0 0 0 0 0 0 -0.6181 5.8922 1.4263 H 0 0 0 0 0 0 1.6371 4.2477 0.1169 H 0 0 0 0 0 0 1.8746 5.5163 1.3077 H 0 0 0 0 0 0 -7.5992 -0.8281 2.3509 N 0 3 0 0 0 0 -8.3639 -0.5037 2.9271 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 9 1 0 0 0 7 34 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03966885 > 49.0257 > 7.49205e-05 > 1 > ZINC03966885-1219 $$$$ ZINC03971236 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.0696 -0.7859 -3.2701 C 0 0 0 0 0 0 7.1342 -1.6354 -2.6509 C 0 0 0 0 0 0 5.9107 -1.1175 -2.1825 C 0 0 0 0 0 0 5.6061 0.2561 -2.3249 C 0 0 0 0 0 0 6.5556 1.0996 -2.9464 C 0 0 0 0 0 0 7.7786 0.5829 -3.4173 C 0 0 0 0 0 0 4.4319 0.7575 -1.8737 N 0 0 0 0 0 0 4.3080 2.0893 -1.2735 C 0 0 0 0 0 0 3.5871 2.0533 0.0914 C 0 0 0 0 0 0 2.3269 1.3072 0.0328 N 0 0 0 0 0 0 2.4893 -0.0292 -0.5370 C 0 0 0 0 0 0 3.1640 0.0253 -1.9190 C 0 0 0 0 0 0 1.0814 1.8582 0.3042 C 0 0 0 0 0 0 0.8413 2.6021 1.4071 C 0 0 0 0 0 0 1.7946 2.8987 2.4324 C 0 0 0 0 0 0 2.5585 3.1767 3.2593 N 0 0 0 0 0 0 0.0308 1.6495 -0.5655 N 0 0 0 0 0 0 9.0082 -1.1827 -3.6296 H 0 0 0 0 0 0 7.3556 -2.6856 -2.5296 H 0 0 0 0 0 0 5.2205 -1.7867 -1.6924 H 0 0 0 0 0 0 6.3483 2.1498 -3.0851 H 0 0 0 0 0 0 8.4918 1.2389 -3.8944 H 0 0 0 0 0 0 3.7539 2.7278 -1.9627 H 0 0 0 0 0 0 5.2856 2.5521 -1.1357 H 0 0 0 0 0 0 3.4194 3.0778 0.4232 H 0 0 0 0 0 0 4.2321 1.5862 0.8371 H 0 0 0 0 0 0 3.0969 -0.6249 0.1452 H 0 0 0 0 0 0 1.5260 -0.5355 -0.6076 H 0 0 0 0 0 0 2.5045 0.5383 -2.6199 H 0 0 0 0 0 0 3.2886 -0.9817 -2.3160 H 0 0 0 0 0 0 -0.1470 3.0121 1.5603 H 0 0 0 0 0 0 -0.8529 2.1242 -0.4389 H 0 0 0 0 0 0 0.1914 1.2872 -1.4939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 3 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03971236 > 50.5714 > 7.83729e-05 > 1 > ZINC03971236-1220 $$$$ ZINC03973667 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1467 0.4655 0.1325 C 0 0 0 0 0 0 -0.6320 0.9528 1.3369 C 0 0 0 0 0 0 -0.1448 2.0260 2.1089 C 0 0 0 0 0 0 -0.8705 2.4790 3.2273 C 0 0 0 0 0 0 -2.0913 1.8709 3.5863 C 0 0 0 0 0 0 -2.5729 0.7921 2.8092 C 0 0 0 0 0 0 -1.8484 0.3365 1.6911 C 0 0 0 0 0 0 -2.8293 2.3974 4.7482 C 0 0 0 0 0 0 -4.1660 2.5749 4.8608 C 0 0 0 0 0 0 -4.7333 3.0556 6.1520 C 0 0 0 0 0 0 -4.0271 3.3090 7.1287 O 0 0 0 0 0 0 -6.2152 3.2065 6.1907 C 0 0 0 0 0 0 -6.8507 3.6271 7.3820 C 0 0 0 0 0 0 -8.2504 3.7684 7.4321 C 0 0 0 0 0 0 -9.0260 3.4905 6.2920 C 0 0 0 0 0 0 -8.4019 3.0718 5.1014 C 0 0 0 0 0 0 -6.9972 2.9262 5.0388 C 0 0 0 0 0 0 -6.3460 2.4834 3.7542 C 0 0 0 0 0 0 -7.0021 2.2532 2.7432 O 0 0 0 0 0 0 -5.0126 2.3515 3.7651 N 0 0 0 0 0 0 -0.1695 1.0020 -0.7624 H 0 0 0 0 0 0 -0.0143 -0.6005 -0.0309 H 0 0 0 0 0 0 1.2166 0.6256 0.2691 H 0 0 0 0 0 0 0.7864 2.5076 1.8469 H 0 0 0 0 0 0 -0.4860 3.3064 3.8067 H 0 0 0 0 0 0 -3.4885 0.2846 3.0756 H 0 0 0 0 0 0 -2.2278 -0.4923 1.1105 H 0 0 0 0 0 0 -2.2076 2.5981 5.6116 H 0 0 0 0 0 0 -6.2640 3.8426 8.2649 H 0 0 0 0 0 0 -8.7286 4.0902 8.3463 H 0 0 0 0 0 0 -10.1005 3.5990 6.3290 H 0 0 0 0 0 0 -9.0069 2.8624 4.2296 H 0 0 0 0 0 0 -4.5753 2.0802 2.8990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03973667 > 14.7791 > 0.000118228 > 1 > ZINC03973667-1221 $$$$ ZINC03974654 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -4.0082 -2.8553 -0.5640 C 0 0 0 0 0 0 -4.7767 -1.5542 -0.4296 C 0 0 0 0 0 0 -6.1943 -1.5279 -0.4431 C 0 0 0 0 0 0 -6.8957 -0.3042 -0.3168 C 0 0 0 0 0 0 -6.1987 0.9164 -0.1747 C 0 0 0 0 0 0 -4.7951 0.8659 -0.1639 C 0 0 0 0 0 0 -4.0940 -0.3303 -0.2872 C 0 0 0 0 0 0 -2.7381 -0.1357 -0.2502 O 0 0 0 0 0 0 -2.5259 1.2127 -0.0967 C 0 0 0 0 0 0 -1.3227 1.8178 -0.0274 C 0 0 0 0 0 0 0.0176 1.1996 -0.0614 C 0 0 0 0 0 0 1.1398 2.0565 -0.2253 C 0 0 0 0 0 0 2.4556 1.5437 -0.2860 C 0 0 0 0 0 0 2.6205 0.1554 -0.1824 C 0 0 0 0 0 0 1.5421 -0.6881 -0.0270 C 0 0 0 0 0 0 0.2267 -0.2020 0.0356 C 0 0 0 0 0 0 1.9767 -1.9718 0.0475 O 0 0 0 0 0 0 3.3755 -1.9107 -0.0670 C 0 0 0 0 0 0 3.7669 -0.5695 -0.2116 O 0 0 0 0 0 0 -3.8087 1.9286 -0.0354 C 0 0 0 0 0 0 -4.0032 3.1375 0.0932 O 0 0 0 0 0 0 -6.9059 -2.6832 -0.5782 O 0 0 0 0 0 0 -4.2617 -3.5319 0.2523 H 0 0 0 0 0 0 -4.2456 -3.3403 -1.5110 H 0 0 0 0 0 0 -2.9316 -2.6848 -0.5358 H 0 0 0 0 0 0 -7.9763 -0.3046 -0.3293 H 0 0 0 0 0 0 -6.7217 1.8569 -0.0774 H 0 0 0 0 0 0 -1.3281 2.8931 0.0907 H 0 0 0 0 0 0 0.9964 3.1242 -0.3085 H 0 0 0 0 0 0 3.3079 2.1952 -0.4095 H 0 0 0 0 0 0 -0.5805 -0.9037 0.1665 H 0 0 0 0 0 0 3.6968 -2.4814 -0.9392 H 0 0 0 0 0 0 3.8348 -2.3312 0.8284 H 0 0 0 0 0 0 -6.3600 -3.4492 -0.6569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 M END > ZINC03974654 > 35.7794 > 9.43854e-05 > 1 > ZINC03974654-1222 $$$$ ZINC03977598 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0905 9.5805 0.0720 C 0 0 0 0 0 0 -0.6601 8.2671 0.0004 C 0 0 0 0 0 0 -0.0150 7.1073 -0.4721 C 0 0 0 0 0 0 -0.7152 5.8883 -0.5364 C 0 0 0 0 0 0 -2.0602 5.8119 -0.1169 C 0 0 0 0 0 0 -2.7163 6.9820 0.3389 C 0 0 0 0 0 0 -2.0093 8.2012 0.4025 C 0 0 0 0 0 0 -4.1730 6.9396 0.7651 C 0 0 0 0 0 0 -2.7285 4.5906 -0.1900 N 0 0 0 0 0 0 -2.7246 3.7558 0.7753 C 0 0 0 0 0 0 -2.0822 3.8647 2.1053 C 0 0 0 0 0 0 -1.3026 4.8529 2.7448 C 0 0 0 0 0 0 -0.8487 4.6067 4.0609 C 0 0 0 0 0 0 -1.1705 3.3965 4.7212 C 0 0 0 0 0 0 -1.9525 2.4145 4.0736 C 0 0 0 0 0 0 -2.3912 2.6844 2.7642 C 0 0 0 0 0 0 -3.2090 1.8803 1.8404 C 0 0 0 0 0 0 -3.4010 2.4828 0.7161 N 0 0 0 0 0 0 -3.6734 0.6392 2.2162 N 0 0 0 0 0 0 0.5268 9.7108 1.0625 H 0 0 0 0 0 0 0.8934 9.6125 -0.6650 H 0 0 0 0 0 0 -0.5776 10.4197 -0.1235 H 0 0 0 0 0 0 1.0162 7.1453 -0.7910 H 0 0 0 0 0 0 -0.2162 5.0042 -0.9056 H 0 0 0 0 0 0 -2.5060 9.0924 0.7571 H 0 0 0 0 0 0 -4.2810 6.3550 1.6786 H 0 0 0 0 0 0 -4.5673 7.9388 0.9484 H 0 0 0 0 0 0 -4.7801 6.4753 -0.0127 H 0 0 0 0 0 0 -1.0508 5.7808 2.2552 H 0 0 0 0 0 0 -0.2505 5.3518 4.5657 H 0 0 0 0 0 0 -0.8155 3.2244 5.7272 H 0 0 0 0 0 0 -2.2038 1.4898 4.5696 H 0 0 0 0 0 0 -3.4919 0.2092 3.1083 H 0 0 0 0 0 0 -4.2324 0.0715 1.5972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03977598 > 20.4686 > 9.62857e-05 > 1 > ZINC03977598-1223 $$$$ ZINC03977634 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1764 1.7965 0.4380 C 0 0 0 0 0 0 -0.0863 1.2305 -0.2659 C 0 0 0 0 0 0 0.9945 2.0362 -0.6891 C 0 0 0 0 0 0 0.9603 3.4109 -0.3944 C 0 0 0 0 0 0 -0.1167 3.9676 0.3004 C 0 0 0 0 0 0 -1.2004 3.1788 0.7286 C 0 0 0 0 0 0 0.1198 5.3969 0.4587 C 0 0 0 0 0 0 -0.6416 6.2488 1.0386 N 0 0 0 0 0 0 -0.2059 7.6070 1.0835 N 0 0 0 0 0 0 -1.0594 8.4674 0.6246 C 0 0 0 0 0 0 -2.4610 8.1465 0.0677 C 0 0 0 0 0 0 -2.6031 8.4388 -1.4386 C 0 0 0 0 0 0 -2.9242 9.9065 -1.7632 C 0 0 0 0 0 0 -1.8123 10.8921 -1.3771 C 0 0 0 0 0 0 -1.5337 10.9276 0.1331 C 0 0 0 0 0 0 -0.7188 9.8058 0.5772 N 0 0 0 0 0 0 1.4533 5.4349 -0.2572 C 0 0 0 0 0 0 1.9247 4.3558 -0.7279 N 0 0 0 0 0 0 2.0979 6.6415 -0.3706 O 0 0 0 0 0 0 -1.9958 1.1678 0.7559 H 0 0 0 0 0 0 -0.0794 0.1719 -0.4819 H 0 0 0 0 0 0 1.8280 1.6075 -1.2264 H 0 0 0 0 0 0 -2.0247 3.6259 1.2656 H 0 0 0 0 0 0 -2.7386 7.1079 0.2371 H 0 0 0 0 0 0 -3.2046 8.7073 0.6337 H 0 0 0 0 0 0 -1.7087 8.1133 -1.9724 H 0 0 0 0 0 0 -3.4169 7.8262 -1.8277 H 0 0 0 0 0 0 -3.1124 9.9946 -2.8339 H 0 0 0 0 0 0 -3.8553 10.1940 -1.2731 H 0 0 0 0 0 0 -0.8973 10.6726 -1.9294 H 0 0 0 0 0 0 -2.1214 11.8888 -1.6947 H 0 0 0 0 0 0 -0.9890 11.8411 0.3739 H 0 0 0 0 0 0 -2.4638 10.9687 0.7019 H 0 0 0 0 0 0 0.1960 10.0544 0.9211 H 0 0 0 0 0 0 2.8923 6.4217 -0.8259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC03977634 > 38.8633 > 6.79713e-05 > 1 > ZINC03977634-1224 $$$$ ZINC03977635 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.2455 4.6526 -0.4050 C 0 0 0 0 0 0 -1.7395 5.9219 -0.7696 C 0 0 0 0 0 0 -0.3618 6.2058 -0.6505 C 0 0 0 0 0 0 0.4918 5.2003 -0.1624 C 0 0 0 0 0 0 -0.0050 3.9415 0.2005 C 0 0 0 0 0 0 -1.3799 3.6496 0.0843 C 0 0 0 0 0 0 1.1344 3.1333 0.6629 C 0 0 0 0 0 0 1.2784 1.9403 1.0997 N 0 0 0 0 0 0 0.0937 1.1498 1.1903 N 0 0 0 0 0 0 0.1838 -0.0235 0.6464 C 0 0 0 0 0 0 1.4202 -0.5957 -0.0768 C 0 0 0 0 0 0 1.1993 -0.8164 -1.5859 C 0 0 0 0 0 0 0.5126 -2.1479 -1.9295 C 0 0 0 0 0 0 -0.9235 -2.2677 -1.4004 C 0 0 0 0 0 0 -1.0076 -2.2221 0.1327 C 0 0 0 0 0 0 -0.9112 -0.8674 0.6577 N 0 0 0 0 0 0 2.1907 4.1716 0.4642 C 0 0 0 0 0 0 1.8676 5.3104 0.0152 N 0 0 0 0 0 0 3.4742 3.8091 0.7891 O 0 0 0 0 0 0 -3.3022 4.4480 -0.5007 H 0 0 0 0 0 0 -2.4114 6.6814 -1.1424 H 0 0 0 0 0 0 0.0294 7.1739 -0.9281 H 0 0 0 0 0 0 -1.7691 2.6823 0.3619 H 0 0 0 0 0 0 2.2953 0.0400 0.0447 H 0 0 0 0 0 0 1.7127 -1.5291 0.4037 H 0 0 0 0 0 0 0.6485 0.0228 -2.0138 H 0 0 0 0 0 0 2.1735 -0.8086 -2.0756 H 0 0 0 0 0 0 0.4962 -2.2632 -3.0139 H 0 0 0 0 0 0 1.1129 -2.9766 -1.5516 H 0 0 0 0 0 0 -1.5597 -1.4991 -1.8417 H 0 0 0 0 0 0 -1.3280 -3.2220 -1.7402 H 0 0 0 0 0 0 -1.9698 -2.6264 0.4488 H 0 0 0 0 0 0 -0.2465 -2.8592 0.5856 H 0 0 0 0 0 0 -1.7382 -0.5420 1.1335 H 0 0 0 0 0 0 3.9742 4.5873 0.6103 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC03977635 > 35.0378 > 0.00015704 > 1 > ZINC03977635-1225 $$$$ ZINC03977708 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.8534 -2.0427 0.3819 C 0 0 0 0 0 0 -0.3389 -2.0015 0.3890 C 0 0 0 0 0 0 0.4003 -3.1394 0.7972 C 0 0 0 0 0 0 1.8114 -3.1152 0.8016 C 0 0 0 0 0 0 2.4451 -1.9269 0.4014 C 0 0 0 0 0 0 1.7388 -0.7933 0.0147 C 0 0 0 0 0 0 0.3285 -0.8201 -0.0104 C 0 0 0 0 0 0 2.7296 0.2510 -0.3330 C 0 0 0 0 0 0 2.5847 1.4617 -0.7163 N 0 0 0 0 0 0 1.3427 2.0778 -0.7815 N 0 0 0 0 0 0 0.7543 2.4339 -1.9427 C 0 0 0 0 0 0 -0.4441 3.0089 -1.8740 N 0 0 0 0 0 0 -0.6389 3.0784 -0.5076 C 0 0 0 0 0 0 0.4625 2.5147 0.2045 C 0 0 0 0 0 0 0.4902 2.4737 1.6099 C 0 0 0 0 0 0 -0.6016 2.9950 2.3334 C 0 0 0 0 0 0 -1.7038 3.5497 1.6481 C 0 0 0 0 0 0 -1.7222 3.5909 0.2368 C 0 0 0 0 0 0 4.0674 -0.4388 -0.1339 C 0 0 0 0 0 0 5.1796 0.0467 -0.3321 O 0 0 0 0 0 0 3.8150 -1.6791 0.3026 N 0 0 0 0 0 0 -2.2459 -1.5986 1.2971 H 0 0 0 0 0 0 -2.2516 -1.4849 -0.4665 H 0 0 0 0 0 0 -2.2208 -3.0669 0.3119 H 0 0 0 0 0 0 -0.1149 -4.0391 1.1026 H 0 0 0 0 0 0 2.3777 -3.9855 1.1006 H 0 0 0 0 0 0 -0.2449 0.0345 -0.3319 H 0 0 0 0 0 0 1.2267 2.2422 -2.8962 H 0 0 0 0 0 0 1.3430 2.0497 2.1168 H 0 0 0 0 0 0 -0.5942 2.9736 3.4153 H 0 0 0 0 0 0 -2.5380 3.9507 2.2077 H 0 0 0 0 0 0 -2.5604 4.0186 -0.2911 H 0 0 0 0 0 0 4.5271 -2.3582 0.5168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC03977708 > 58.0981 > 0.000162425 > 1 > ZINC03977708-1226 $$$$ ZINC03983509 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0712 0.8939 0.6897 C 0 0 0 0 0 0 -0.3330 -0.5836 0.4542 C 0 0 0 0 0 0 -0.7316 -1.3828 1.5458 C 0 0 0 0 0 0 -0.9853 -2.7538 1.3691 C 0 0 0 0 0 0 -0.8262 -3.3375 0.1009 C 0 0 0 0 0 0 -0.4086 -2.5579 -0.9976 C 0 0 0 0 0 0 -0.1865 -1.1646 -0.8321 C 0 0 0 0 0 0 0.2204 -0.3058 -2.0247 C 0 0 0 0 0 0 -0.2436 -3.1826 -2.2321 N 0 0 0 0 0 0 0.8850 -3.6726 -2.5792 C 0 0 0 0 0 0 2.1930 -3.7210 -1.8823 C 0 0 0 0 0 0 2.6258 -3.2509 -0.6235 C 0 0 0 0 0 0 3.9723 -3.4598 -0.2479 C 0 0 0 0 0 0 4.8693 -4.1268 -1.1161 C 0 0 0 0 0 0 4.4328 -4.5948 -2.3744 C 0 0 0 0 0 0 3.0891 -4.3734 -2.7223 C 0 0 0 0 0 0 2.4392 -4.7404 -3.9014 N 0 0 0 0 0 0 1.1532 -4.3681 -3.9006 C 0 0 0 0 0 0 0.3467 -4.5561 -4.8099 O 0 0 0 0 0 0 0.8943 1.1860 0.2761 H 0 0 0 0 0 0 -0.8497 1.4960 0.2206 H 0 0 0 0 0 0 -0.0599 1.1317 1.7536 H 0 0 0 0 0 0 -0.8545 -0.9461 2.5265 H 0 0 0 0 0 0 -1.3018 -3.3589 2.2057 H 0 0 0 0 0 0 -1.0214 -4.3922 -0.0286 H 0 0 0 0 0 0 1.3066 -0.2600 -2.0986 H 0 0 0 0 0 0 -0.1688 -0.7073 -2.9604 H 0 0 0 0 0 0 -0.1656 0.7092 -1.9455 H 0 0 0 0 0 0 1.9555 -2.7397 0.0507 H 0 0 0 0 0 0 4.3184 -3.1059 0.7130 H 0 0 0 0 0 0 5.8955 -4.2785 -0.8132 H 0 0 0 0 0 0 5.1132 -5.1042 -3.0415 H 0 0 0 0 0 0 2.8844 -5.2252 -4.6632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC03983509 > 36.047 > 7.88267e-05 > 1 > ZINC03983509-1227 $$$$ ZINC03983544 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -6.6978 1.5773 5.1441 C 0 0 0 0 0 0 -6.7502 1.9139 6.5190 C 0 0 0 0 0 0 -5.5708 2.2457 7.2218 C 0 0 0 0 0 0 -4.3609 2.2113 6.5088 C 0 0 0 0 0 0 -4.2913 1.8587 5.1688 C 0 0 0 0 0 0 -5.4652 1.5544 4.4519 C 0 0 0 0 0 0 -2.8778 1.9441 4.7843 C 0 0 0 0 0 0 -2.2337 1.6909 3.6250 C 0 0 0 0 0 0 -2.7788 1.0924 2.3985 C 0 0 0 0 0 0 -3.5134 -0.1129 2.4457 C 0 0 0 0 0 0 -4.0190 -0.6907 1.2660 C 0 0 0 0 0 0 -3.7897 -0.0720 0.0244 C 0 0 0 0 0 0 -3.0502 1.1248 -0.0296 C 0 0 0 0 0 0 -2.5299 1.7026 1.1487 C 0 0 0 0 0 0 -1.8043 2.8714 1.0932 O 0 0 0 0 0 0 -1.3674 3.2641 -0.1736 C 0 0 0 0 0 0 -2.3689 3.1650 -1.1369 O 0 0 0 0 0 0 -2.7753 1.8206 -1.3435 C 0 0 0 0 0 0 -4.7273 -1.8420 1.3260 F 0 0 0 0 0 0 -2.1714 2.4177 5.9739 C 0 0 0 0 0 0 -0.9749 2.6631 6.1060 O 0 0 0 0 0 0 -3.0779 2.5345 6.9529 N 0 0 0 0 0 0 -7.6107 1.3436 4.6149 H 0 0 0 0 0 0 -7.7018 1.9305 7.0307 H 0 0 0 0 0 0 -5.6051 2.5231 8.2652 H 0 0 0 0 0 0 -5.4435 1.3261 3.3982 H 0 0 0 0 0 0 -1.1654 1.8594 3.6003 H 0 0 0 0 0 0 -3.6922 -0.6025 3.3917 H 0 0 0 0 0 0 -4.1819 -0.5167 -0.8779 H 0 0 0 0 0 0 -0.4947 2.6745 -0.4622 H 0 0 0 0 0 0 -1.0596 4.3083 -0.1104 H 0 0 0 0 0 0 -3.6698 1.8110 -1.9670 H 0 0 0 0 0 0 -1.9972 1.2765 -1.8807 H 0 0 0 0 0 0 -2.8660 2.8438 7.8872 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 M END > ZINC03983544 > 17.7042 > 9.58787e-05 > 1 > ZINC03983544-1228 $$$$ ZINC03983545 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.5374 3.6219 -2.0405 C 0 0 0 0 0 0 0.8398 3.8764 -2.2537 C 0 0 0 0 0 0 1.8126 2.9247 -1.8753 C 0 0 0 0 0 0 1.3588 1.7388 -1.2742 C 0 0 0 0 0 0 0.0152 1.4867 -1.0385 C 0 0 0 0 0 0 -0.9647 2.4177 -1.4353 C 0 0 0 0 0 0 -0.0608 0.1634 -0.4103 C 0 0 0 0 0 0 -1.1026 -0.5622 0.0483 C 0 0 0 0 0 0 -2.5006 -0.1356 0.1699 C 0 0 0 0 0 0 -3.5263 -0.9444 -0.3800 C 0 0 0 0 0 0 -4.8842 -0.5691 -0.2687 C 0 0 0 0 0 0 -5.1953 0.6219 0.4072 C 0 0 0 0 0 0 -4.1948 1.4017 0.9588 C 0 0 0 0 0 0 -2.8378 1.0506 0.8644 C 0 0 0 0 0 0 -4.8024 2.5810 1.6346 C 0 0 0 0 0 0 -6.2932 2.4149 1.2556 C 0 0 0 0 0 0 -6.4432 1.1386 0.6100 O 0 0 0 0 0 0 1.3143 -0.3300 -0.3563 C 0 0 0 0 0 0 1.7229 -1.4112 0.0596 O 0 0 0 0 0 0 2.1010 0.6349 -0.8511 N 0 0 0 0 0 0 -1.2715 4.3515 -2.3513 H 0 0 0 0 0 0 1.1477 4.8004 -2.7217 H 0 0 0 0 0 0 2.8633 3.1034 -2.0515 H 0 0 0 0 0 0 -2.0174 2.2220 -1.3025 H 0 0 0 0 0 0 -0.8896 -1.5368 0.4668 H 0 0 0 0 0 0 -3.2711 -1.8577 -0.8975 H 0 0 0 0 0 0 -5.6670 -1.1807 -0.6920 H 0 0 0 0 0 0 -2.0730 1.6697 1.3107 H 0 0 0 0 0 0 -4.3811 3.5165 1.2661 H 0 0 0 0 0 0 -4.6485 2.5128 2.7118 H 0 0 0 0 0 0 -6.5988 3.1933 0.5556 H 0 0 0 0 0 0 -6.9403 2.4824 2.1305 H 0 0 0 0 0 0 3.1016 0.5628 -0.9342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03983545 > 31.3067 > 0.000115196 > 1 > ZINC03983545-1229 $$$$ ZINC03983546 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.2143 5.7323 -0.1185 C 0 0 0 0 0 0 0.8602 6.9837 -0.2723 C 0 0 0 0 0 0 2.2674 7.0577 -0.3706 C 0 0 0 0 0 0 2.9859 5.8529 -0.2957 C 0 0 0 0 0 0 2.3679 4.6230 -0.1223 C 0 0 0 0 0 0 0.9639 4.5355 -0.0489 C 0 0 0 0 0 0 3.4342 3.6160 -0.0977 C 0 0 0 0 0 0 3.4115 2.2762 0.0663 C 0 0 0 0 0 0 2.2596 1.4385 0.4187 C 0 0 0 0 0 0 1.4688 1.7278 1.5511 C 0 0 0 0 0 0 0.3722 0.9089 1.8820 C 0 0 0 0 0 0 0.0602 -0.2117 1.0900 C 0 0 0 0 0 0 0.8748 -0.5303 -0.0279 C 0 0 0 0 0 0 1.9624 0.3006 -0.3587 C 0 0 0 0 0 0 0.6195 -1.6361 -0.8068 O 0 0 0 0 0 0 -0.2496 -2.5894 -0.2059 C 0 0 0 0 0 0 -1.4631 -1.8666 0.3993 C 0 0 0 0 0 0 -1.0274 -0.9843 1.4276 O 0 0 0 0 0 0 4.6789 4.3505 -0.3184 C 0 0 0 0 0 0 5.8215 3.9087 -0.4083 O 0 0 0 0 0 0 4.3625 5.6493 -0.4048 N 0 0 0 0 0 0 -0.8641 5.6895 -0.0615 H 0 0 0 0 0 0 0.2708 7.8876 -0.3276 H 0 0 0 0 0 0 2.7660 8.0063 -0.5062 H 0 0 0 0 0 0 0.4597 3.5861 0.0414 H 0 0 0 0 0 0 4.3571 1.7516 0.0311 H 0 0 0 0 0 0 1.7001 2.5844 2.1681 H 0 0 0 0 0 0 -0.2361 1.1421 2.7431 H 0 0 0 0 0 0 2.5720 0.0570 -1.2164 H 0 0 0 0 0 0 0.2884 -3.1517 0.5587 H 0 0 0 0 0 0 -0.5711 -3.3021 -0.9655 H 0 0 0 0 0 0 -2.1615 -2.5872 0.8250 H 0 0 0 0 0 0 -2.0023 -1.3064 -0.3660 H 0 0 0 0 0 0 5.0311 6.3863 -0.5572 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03983546 > 29.373 > 7.46803e-05 > 1 > ZINC03983546-1230 $$$$ ZINC03985052 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.8512 1.2651 -0.7349 C 0 0 0 0 0 0 3.5963 1.8786 -0.3622 N 0 0 0 0 0 0 2.4263 1.1205 -0.5887 C 0 0 0 0 0 0 2.4598 -0.0119 -1.0810 O 0 0 0 0 0 0 1.1883 1.7847 -0.1940 C 0 0 0 0 0 0 1.1968 3.0245 0.3409 C 0 0 0 0 0 0 2.3662 3.7142 0.5390 N 0 0 0 0 0 0 2.3662 4.6377 0.9390 H 0 0 0 0 0 0 3.5998 3.1731 0.1989 C 0 0 0 0 0 0 4.6149 3.8340 0.3991 O 0 0 0 0 0 0 -0.0401 3.5951 0.6894 N 0 0 0 0 0 0 -1.2444 2.9265 0.4978 N 0 0 0 0 0 0 -1.2001 1.7232 -0.0131 C 0 0 0 0 0 0 -0.0017 1.1188 -0.3809 N 0 0 0 0 0 0 -2.4723 0.9809 -0.2486 C 0 0 0 0 0 0 -2.5247 -0.4180 -0.0544 C 0 0 0 0 0 0 -3.7239 -1.1205 -0.2870 C 0 0 0 0 0 0 -4.8748 -0.4297 -0.7135 C 0 0 0 0 0 0 -4.8288 0.9648 -0.9044 C 0 0 0 0 0 0 -3.6310 1.6691 -0.6717 C 0 0 0 0 0 0 -0.2009 4.9273 1.2761 C 0 0 0 0 0 0 4.7963 1.0411 -1.8015 H 0 0 0 0 0 0 5.6881 1.9350 -0.5372 H 0 0 0 0 0 0 4.9512 0.3539 -0.1429 H 0 0 0 0 0 0 0.0713 0.2140 -0.8207 H 0 0 0 0 0 0 -1.6542 -0.9586 0.2871 H 0 0 0 0 0 0 -3.7630 -2.1893 -0.1336 H 0 0 0 0 0 0 -5.7948 -0.9686 -0.8900 H 0 0 0 0 0 0 -5.7122 1.4964 -1.2277 H 0 0 0 0 0 0 -3.6016 2.7397 -0.8192 H 0 0 0 0 0 0 0.1904 5.6830 0.5946 H 0 0 0 0 0 0 -1.2530 5.1463 1.4657 H 0 0 0 0 0 0 0.3376 4.9838 2.2223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03985052 > -29.0353 > 0.000116769 > 1 > ZINC03985052-1231 $$$$ ZINC03987491 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.9101 1.8783 -1.1307 C 0 0 0 0 0 0 0.0031 1.4492 0.0479 C 0 0 0 0 0 0 1.4472 2.1111 -0.0321 C 0 0 0 0 0 0 2.3612 1.3514 -1.0089 N 0 3 0 0 0 0 2.1587 0.0665 -1.2659 C 0 0 0 0 0 0 3.0054 -0.8641 -2.0880 C 0 0 0 0 0 0 4.0129 -0.6922 -2.8507 N 0 0 0 0 0 0 4.3991 0.6971 -3.0097 O 0 0 0 0 0 0 2.3669 -2.1603 -1.8292 C 0 0 0 0 0 0 2.7529 -3.4318 -2.2989 C 0 0 0 0 0 0 1.9847 -4.5558 -1.9221 C 0 0 0 0 0 0 0.8511 -4.4005 -1.0900 C 0 0 0 0 0 0 0.4724 -3.1208 -0.6262 C 0 0 0 0 0 0 1.2459 -2.0072 -1.0126 C 0 0 0 0 0 0 1.0904 -0.6141 -0.6807 C 0 0 0 0 0 0 0.1024 -0.0746 -0.0156 N 0 3 0 0 0 0 -0.9312 -0.6933 0.2902 O 0 5 0 0 0 0 3.4319 1.9456 -1.2783 O 0 5 0 0 0 0 1.3608 3.5950 -0.4857 C 0 0 0 0 0 0 2.1700 2.1097 1.3433 C 0 0 0 0 0 0 -0.7327 1.8433 1.3560 C 0 0 0 0 0 0 -1.8446 1.3145 -1.1136 H 0 0 0 0 0 0 -1.1800 2.9329 -1.0863 H 0 0 0 0 0 0 -0.4428 1.6856 -2.0960 H 0 0 0 0 0 0 4.0536 1.2165 -2.2314 H 0 0 0 0 0 0 3.6214 -3.5379 -2.9349 H 0 0 0 0 0 0 2.2647 -5.5406 -2.2730 H 0 0 0 0 0 0 0.2662 -5.2645 -0.8067 H 0 0 0 0 0 0 -0.3962 -3.0007 0.0067 H 0 0 0 0 0 0 0.6736 4.1764 0.1273 H 0 0 0 0 0 0 2.3372 4.0784 -0.4226 H 0 0 0 0 0 0 1.0516 3.6819 -1.5270 H 0 0 0 0 0 0 2.2237 1.1074 1.7680 H 0 0 0 0 0 0 3.1964 2.4667 1.2406 H 0 0 0 0 0 0 1.6854 2.7614 2.0696 H 0 0 0 0 0 0 -0.2654 1.3946 2.2321 H 0 0 0 0 0 0 -0.7757 2.9218 1.5000 H 0 0 0 0 0 0 -1.7603 1.4763 1.3464 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 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 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 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 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 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 CHG 4 4 1 16 1 17 -1 18 -1 M END > ZINC03987491 > -37.6401 > 0.00016351 > 1 > ZINC03987491-1232 $$$$ ZINC03988919 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.5440 -0.9362 -1.5528 C 0 0 0 0 0 0 -1.2163 -1.1378 -1.0085 N 0 0 0 0 0 0 -0.6084 -2.3737 -0.8176 C 0 0 0 0 0 0 0.6346 -2.1785 -0.2795 C 0 0 0 0 0 0 0.8414 -0.7698 -0.1445 C 0 0 0 0 0 0 -0.3467 -0.1289 -0.6063 C 0 0 0 0 0 0 -0.4770 1.2726 -0.6009 C 0 0 0 0 0 0 0.5846 2.0692 -0.1322 C 0 0 0 0 0 0 1.7675 1.4590 0.3278 C 0 0 0 0 0 0 1.8925 0.0543 0.3213 C 0 0 0 0 0 0 1.6096 -3.2173 0.0704 C 0 0 0 0 0 0 1.3847 -4.3547 0.7611 C 0 0 0 0 0 0 0.2156 -4.8478 1.4935 C 0 0 0 0 0 0 -1.0322 -4.2786 1.7991 C 0 0 0 0 0 0 -1.9229 -5.0634 2.5591 C 0 0 0 0 0 0 -1.5172 -6.3474 2.9827 C 0 0 0 0 0 0 -0.3021 -6.8732 2.7094 N 0 0 0 0 0 0 0.5307 -6.1092 1.9812 C 0 0 0 0 0 0 1.8446 -6.3862 1.6101 N 0 0 0 0 0 0 2.4051 -5.3869 0.9192 C 0 0 0 0 0 0 3.5632 -5.3865 0.5091 O 0 0 0 0 0 0 -2.4775 -0.3561 -2.4739 H 0 0 0 0 0 0 -3.0185 -1.8933 -1.7707 H 0 0 0 0 0 0 -3.1567 -0.3923 -0.8332 H 0 0 0 0 0 0 -1.1051 -3.2963 -1.0828 H 0 0 0 0 0 0 -1.3861 1.7315 -0.9570 H 0 0 0 0 0 0 0.4937 3.1466 -0.1258 H 0 0 0 0 0 0 2.5834 2.0706 0.6879 H 0 0 0 0 0 0 2.8012 -0.4071 0.6778 H 0 0 0 0 0 0 2.5878 -3.0825 -0.3734 H 0 0 0 0 0 0 -1.3052 -3.2823 1.4904 H 0 0 0 0 0 0 -2.8989 -4.6851 2.8249 H 0 0 0 0 0 0 -2.1830 -6.9636 3.5688 H 0 0 0 0 0 0 2.3140 -7.2363 1.8702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC03988919 > -11.4178 > 6.94303e-05 > 1 > ZINC03988919-1233 $$$$ ZINC04001086 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.4883 4.5813 0.0850 C 0 0 0 0 0 0 -3.4010 3.5124 0.0591 C 0 0 0 0 0 0 -3.6769 2.1139 0.0293 C 0 0 0 0 0 0 -2.5955 1.1754 0.0062 C 0 0 0 0 0 0 -1.2531 1.6437 0.0132 C 0 0 0 0 0 0 0.0156 0.9544 -0.0049 C 0 0 0 0 0 0 1.0785 1.8275 0.0116 C 0 0 0 0 0 0 0.6099 3.5075 0.0494 S 0 0 0 0 0 0 -1.0881 3.0573 0.0436 C 0 0 0 0 0 0 2.4784 1.4607 0.0003 C 0 0 0 0 0 0 3.6487 2.1700 0.0129 C 0 0 0 0 0 0 4.7006 1.2123 -0.0105 C 0 0 0 0 0 0 4.0966 -0.0122 -0.0357 C 0 0 0 0 0 0 2.7419 0.1227 -0.0295 O 0 0 0 0 0 0 -2.7966 -0.1618 -0.0225 N 0 0 0 0 0 0 -5.0672 1.6637 0.0228 C 0 0 0 0 0 0 -6.1673 1.3115 0.0178 N 0 0 0 0 0 0 -5.1257 4.5050 -0.7980 H 0 0 0 0 0 0 -5.1215 4.4666 0.9668 H 0 0 0 0 0 0 -4.0760 5.5911 0.1060 H 0 0 0 0 0 0 0.1253 -0.1198 -0.0286 H 0 0 0 0 0 0 3.7452 3.2457 0.0361 H 0 0 0 0 0 0 5.7667 1.3936 -0.0091 H 0 0 0 0 0 0 4.4642 -1.0293 -0.0587 H 0 0 0 0 0 0 -3.7204 -0.5818 -0.0294 H 0 0 0 0 0 0 -2.0303 -0.8227 -0.0387 H 0 0 0 0 0 0 -2.1183 3.9399 0.0653 N 0 3 0 0 0 0 -1.9149 4.9429 0.0867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 2 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 3 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC04001086 > 55.3958 > 0.000190669 > 1 > ZINC04001086-1234 $$$$ ZINC04002597 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.5857 8.2737 -0.0298 C 0 0 0 0 0 0 5.8493 6.9460 -0.0256 C 0 0 0 0 0 0 4.4381 6.9394 -0.0085 C 0 0 0 0 0 0 3.7584 5.7098 -0.0046 C 0 0 0 0 0 0 4.4520 4.4665 -0.0175 C 0 0 0 0 0 0 5.8604 4.4929 -0.0345 C 0 0 0 0 0 0 6.5621 5.7200 -0.0387 C 0 0 0 0 0 0 8.0803 5.7036 -0.0572 C 0 0 0 0 0 0 3.5711 3.3986 -0.0106 N 0 0 0 0 0 0 2.3818 4.0005 0.0060 C 0 0 0 0 0 0 2.4237 5.3460 0.0103 N 0 0 0 0 0 0 1.6188 5.9456 0.0223 H 0 0 0 0 0 0 1.1296 3.2303 0.0184 C 0 0 0 0 0 0 1.1354 1.7736 0.0131 C 0 0 0 0 0 0 -0.0113 1.0584 0.0245 C 0 0 0 0 0 0 -1.3153 1.7197 0.0427 C 0 0 0 0 0 0 -2.3907 1.1320 0.0537 O 0 0 0 0 0 0 -1.2707 3.0670 0.0470 N 0 0 0 0 0 0 -2.1544 3.5521 0.0595 H 0 0 0 0 0 0 -0.0861 3.8183 0.0353 C 0 0 0 0 0 0 7.2059 8.3632 -0.9220 H 0 0 0 0 0 0 5.8946 9.1165 -0.0183 H 0 0 0 0 0 0 7.2274 8.3568 0.8477 H 0 0 0 0 0 0 3.8854 7.8656 0.0016 H 0 0 0 0 0 0 6.3859 3.5514 -0.0443 H 0 0 0 0 0 0 8.4571 6.2116 -0.9451 H 0 0 0 0 0 0 8.4786 6.2053 0.8250 H 0 0 0 0 0 0 8.4697 4.6853 -0.0656 H 0 0 0 0 0 0 2.0812 1.2511 -0.0002 H 0 0 0 0 0 0 0.0255 -0.0206 0.0202 H 0 0 0 0 0 0 -0.2486 4.8848 0.0411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 M END > ZINC04002597 > -11.2916 > 0.000110294 > 1 > ZINC04002597-1235 $$$$ ZINC04002597 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.5779 8.2822 -0.0283 C 0 0 0 0 0 0 5.8509 6.9494 -0.0248 C 0 0 0 0 0 0 4.4397 6.9326 -0.0085 C 0 0 0 0 0 0 3.7691 5.6979 -0.0053 C 0 0 0 0 0 0 4.4692 4.4630 -0.0182 C 0 0 0 0 0 0 5.8777 4.4967 -0.0344 C 0 0 0 0 0 0 6.5720 5.7281 -0.0378 C 0 0 0 0 0 0 8.0902 5.7218 -0.0555 C 0 0 0 0 0 0 3.5902 3.3939 -0.0120 N 0 0 0 0 0 0 2.3847 3.9712 0.0043 C 0 0 0 0 0 0 2.4378 5.3212 0.0088 N 0 0 0 0 0 0 1.6404 5.9340 0.0203 H 0 0 0 0 0 0 1.1458 3.1858 0.0157 C 0 0 0 0 0 0 1.1798 1.7749 0.0077 C 0 0 0 0 0 0 -0.0295 1.0512 0.0190 C 0 0 0 0 0 0 -1.2385 1.7648 0.0380 C 0 0 0 0 0 0 -2.4164 1.0885 0.0492 O 0 0 0 0 0 0 -1.2893 3.1063 0.0459 N 0 0 0 0 0 0 -2.3018 0.1539 0.0430 H 0 0 0 0 0 0 -0.1278 3.7922 0.0350 C 0 0 0 0 0 0 7.1981 8.3762 -0.9199 H 0 0 0 0 0 0 5.8805 9.1199 -0.0174 H 0 0 0 0 0 0 7.2181 8.3699 0.8498 H 0 0 0 0 0 0 3.8795 7.8544 0.0016 H 0 0 0 0 0 0 6.4086 3.5584 -0.0442 H 0 0 0 0 0 0 8.4639 6.2323 -0.9433 H 0 0 0 0 0 0 8.4845 6.2263 0.8267 H 0 0 0 0 0 0 8.4863 4.7061 -0.0636 H 0 0 0 0 0 0 2.1214 1.2453 -0.0071 H 0 0 0 0 0 0 -0.0055 -0.0279 0.0129 H 0 0 0 0 0 0 -0.2269 4.8676 0.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 20 31 1 0 0 0 M END > ZINC04002597 > -38.2269 > 0.000217051 > 1 > ZINC04002597-1236 $$$$ ZINC04002865 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.1552 1.0678 8.5669 C 0 0 0 0 0 0 -6.4514 2.3365 8.0339 C 0 0 0 0 0 0 -6.1698 2.6161 6.6823 C 0 0 0 0 0 0 -5.5805 1.6347 5.8550 C 0 0 0 0 0 0 -5.3021 0.3554 6.3942 C 0 0 0 0 0 0 -5.5846 0.0766 7.7462 C 0 0 0 0 0 0 -5.2986 1.9489 4.4137 C 0 0 0 0 0 0 -6.0217 2.7264 3.7877 O 0 0 0 0 0 0 -4.1899 1.3727 3.9204 N 0 0 0 0 0 0 -3.6771 1.4907 2.6342 C 0 0 0 0 0 0 -4.2690 2.2682 1.6351 N 0 0 0 0 0 0 -5.1150 2.7765 1.8579 H 0 0 0 0 0 0 -3.7900 2.3923 0.3839 C 0 0 0 0 0 0 -4.3745 3.0949 -0.4382 O 0 0 0 0 0 0 -2.5601 1.6375 0.1142 C 0 0 0 0 0 0 -2.0095 0.8935 1.1111 C 0 0 0 0 0 0 -2.5930 0.8302 2.3816 N 0 0 0 0 0 0 -0.7451 0.0713 0.9090 C 0 0 0 0 0 0 -0.4262 -0.1721 -0.5741 C 0 0 0 0 0 0 -0.5383 1.1320 -1.3717 C 0 0 0 0 0 0 -1.9620 1.7096 -1.2875 C 0 0 0 0 0 0 -6.3746 0.8527 9.6029 H 0 0 0 0 0 0 -6.8991 3.0952 8.6600 H 0 0 0 0 0 0 -6.4073 3.5906 6.2776 H 0 0 0 0 0 0 -4.8845 -0.4281 5.7785 H 0 0 0 0 0 0 -5.3708 -0.9013 8.1539 H 0 0 0 0 0 0 -3.6702 0.8016 4.5658 H 0 0 0 0 0 0 -0.8363 -0.8817 1.4317 H 0 0 0 0 0 0 0.0801 0.6081 1.3786 H 0 0 0 0 0 0 -1.1177 -0.9101 -0.9834 H 0 0 0 0 0 0 0.5739 -0.5949 -0.6756 H 0 0 0 0 0 0 0.1751 1.8579 -0.9784 H 0 0 0 0 0 0 -0.2647 0.9668 -2.4146 H 0 0 0 0 0 0 -1.9604 2.7440 -1.6346 H 0 0 0 0 0 0 -2.6252 1.1599 -1.9565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04002865 > -19.8278 > 0.000159851 > 1 > ZINC04002865-1237 $$$$ ZINC04002865 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.7625 1.3708 8.2270 C 0 0 0 0 0 0 -5.6447 2.2210 8.3242 C 0 0 0 0 0 0 -4.6944 2.2566 7.2850 C 0 0 0 0 0 0 -4.8573 1.4520 6.1355 C 0 0 0 0 0 0 -5.9752 0.5865 6.0541 C 0 0 0 0 0 0 -6.9253 0.5511 7.0941 C 0 0 0 0 0 0 -3.8258 1.4971 5.0422 C 0 0 0 0 0 0 -2.6472 1.7176 5.3228 O 0 0 0 0 0 0 -4.3392 1.3642 3.8078 N 0 0 0 0 0 0 -3.7772 1.3082 2.5655 C 0 0 0 0 0 0 -4.6715 1.1997 1.5915 N 0 0 0 0 0 0 -4.6996 0.9499 -1.5006 H 0 0 0 0 0 0 -4.2156 1.1314 0.3345 C 0 0 0 0 0 0 -5.1280 1.0117 -0.6654 O 0 0 0 0 0 0 -2.8452 1.1708 0.0384 C 0 0 0 0 0 0 -1.9860 1.2721 1.1503 C 0 0 0 0 0 0 -2.4599 1.3392 2.4006 N 0 0 0 0 0 0 -0.4759 1.3275 1.0030 C 0 0 0 0 0 0 0.0078 0.8423 -0.3721 C 0 0 0 0 0 0 -0.8237 1.4556 -1.5064 C 0 0 0 0 0 0 -2.3107 1.0814 -1.3874 C 0 0 0 0 0 0 -7.4896 1.3413 9.0257 H 0 0 0 0 0 0 -5.5122 2.8434 9.1975 H 0 0 0 0 0 0 -3.8333 2.9059 7.3683 H 0 0 0 0 0 0 -6.1097 -0.0676 5.2044 H 0 0 0 0 0 0 -7.7767 -0.1111 7.0270 H 0 0 0 0 0 0 -5.3392 1.2855 3.7820 H 0 0 0 0 0 0 -0.0105 0.7395 1.7952 H 0 0 0 0 0 0 -0.1677 2.3613 1.1610 H 0 0 0 0 0 0 -0.0818 -0.2437 -0.4179 H 0 0 0 0 0 0 1.0657 1.0731 -0.4980 H 0 0 0 0 0 0 -0.7197 2.5414 -1.4680 H 0 0 0 0 0 0 -0.4361 1.1481 -2.4789 H 0 0 0 0 0 0 -2.8971 1.7222 -2.0474 H 0 0 0 0 0 0 -2.4534 0.0553 -1.7300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04002865 > -97.6509 > 0.000151711 > 1 > ZINC04002865-1238 $$$$ ZINC04002865 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.6393 1.4777 8.3538 C 0 0 0 0 0 0 -5.2525 1.2888 8.5030 C 0 0 0 0 0 0 -4.4113 1.3235 7.3735 C 0 0 0 0 0 0 -4.9495 1.5369 6.0850 C 0 0 0 0 0 0 -6.3434 1.7431 5.9460 C 0 0 0 0 0 0 -7.1838 1.7084 7.0764 C 0 0 0 0 0 0 -4.0348 1.5827 4.8948 C 0 0 0 0 0 0 -2.8757 1.9944 5.0092 O 0 0 0 0 0 0 -4.5628 1.0920 3.7585 N 0 0 0 0 0 0 -3.9866 0.9872 2.4965 C 0 0 0 0 0 0 -4.7166 0.4993 1.5467 N 0 0 0 0 0 0 -2.1574 1.7861 3.1419 H 0 0 0 0 0 0 -4.1718 0.3769 0.2595 C 0 0 0 0 0 0 -4.8450 -0.0884 -0.6559 O 0 0 0 0 0 0 -2.7786 0.8202 0.0475 C 0 0 0 0 0 0 -2.0908 1.3172 1.1023 C 0 0 0 0 0 0 -2.6751 1.4130 2.3496 N 0 0 0 0 0 0 -0.6476 1.7946 1.0135 C 0 0 0 0 0 0 0.0521 1.2996 -0.2631 C 0 0 0 0 0 0 -0.8481 1.4823 -1.4924 C 0 0 0 0 0 0 -2.1634 0.6952 -1.3419 C 0 0 0 0 0 0 -7.2844 1.4532 9.2206 H 0 0 0 0 0 0 -4.8326 1.1206 9.4844 H 0 0 0 0 0 0 -3.3462 1.1841 7.4981 H 0 0 0 0 0 0 -6.7837 1.9414 4.9791 H 0 0 0 0 0 0 -8.2475 1.8649 6.9653 H 0 0 0 0 0 0 -5.5062 0.7475 3.8325 H 0 0 0 0 0 0 -0.0852 1.4836 1.8951 H 0 0 0 0 0 0 -0.6572 2.8857 1.0129 H 0 0 0 0 0 0 0.3064 0.2438 -0.1567 H 0 0 0 0 0 0 0.9949 1.8303 -0.4016 H 0 0 0 0 0 0 -1.0699 2.5426 -1.6237 H 0 0 0 0 0 0 -0.3276 1.1647 -2.3970 H 0 0 0 0 0 0 -2.8827 1.0291 -2.0915 H 0 0 0 0 0 0 -1.9915 -0.3651 -1.5305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04002865 > -17.6839 > 8.47195e-05 > 1 > ZINC04002865-1239 $$$$ ZINC04003550 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4290 1.9164 0.8039 C 0 0 0 0 0 0 -0.0624 1.2678 0.7219 C 0 0 0 0 0 0 0.7510 1.1843 1.8702 C 0 0 0 0 0 0 2.0219 0.5827 1.7938 C 0 0 0 0 0 0 2.4946 0.0655 0.5703 C 0 0 0 0 0 0 1.6662 0.1309 -0.5768 C 0 0 0 0 0 0 0.3961 0.7353 -0.5006 C 0 0 0 0 0 0 2.0916 -0.3965 -1.7334 N 0 0 0 0 0 0 3.7652 -0.5189 0.5118 N 0 0 0 0 0 0 4.7585 0.1770 0.1176 C 0 0 0 0 0 0 6.1272 -0.4804 0.0147 C 0 0 0 0 0 0 6.9913 0.1611 -1.0843 C 0 0 1 0 0 0 6.4233 0.1200 -2.0160 H 0 0 0 0 0 0 7.2655 1.6415 -0.7755 C 0 0 0 0 0 0 6.0105 2.3911 -0.3274 C 0 0 0 0 0 0 4.6667 1.6534 -0.3044 C 0 0 0 0 0 0 6.0786 3.5775 -0.0144 O 0 0 0 0 0 0 8.2560 -0.5968 -1.3179 C 0 0 0 0 0 0 8.7707 -1.2642 -2.3946 C 0 0 0 0 0 0 10.0290 -1.7826 -1.9803 C 0 0 0 0 0 0 10.1885 -1.3926 -0.6811 C 0 0 0 0 0 0 9.1152 -0.6685 -0.2627 O 0 0 0 0 0 0 -2.1876 1.1678 1.0332 H 0 0 0 0 0 0 -1.4528 2.6797 1.5823 H 0 0 0 0 0 0 -1.6906 2.3934 -0.1412 H 0 0 0 0 0 0 0.4059 1.5800 2.8145 H 0 0 0 0 0 0 2.6387 0.5224 2.6782 H 0 0 0 0 0 0 -0.2315 0.7925 -1.3777 H 0 0 0 0 0 0 1.3762 -0.7233 -2.3640 H 0 0 0 0 0 0 2.8330 -1.0680 -1.5847 H 0 0 0 0 0 0 6.6267 -0.4263 0.9830 H 0 0 0 0 0 0 5.9906 -1.5409 -0.2038 H 0 0 0 0 0 0 7.6968 2.1412 -1.6428 H 0 0 0 0 0 0 7.9960 1.7219 0.0299 H 0 0 0 0 0 0 4.0065 2.1869 0.3791 H 0 0 0 0 0 0 4.2138 1.7123 -1.2939 H 0 0 0 0 0 0 8.3004 -1.3677 -3.3618 H 0 0 0 0 0 0 10.7298 -2.3671 -2.5588 H 0 0 0 0 0 0 10.9648 -1.5360 0.0570 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 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 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 14 1 0 0 0 12 18 1 0 0 0 14 34 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 M END > ZINC04003550 > 12_S_18_14_11_13 > -15.6631 > 9.56339e-05 > 1 > 12_S_18_14_11_13 > 12_S_18_14_11_13 > ZINC04003550-1240 $$$$ ZINC04003727 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.6278 10.9080 -0.1852 C 0 0 0 0 0 0 -2.5982 9.7891 -0.2629 C 0 0 0 0 0 0 -1.4311 10.0671 -0.5223 O 0 0 0 0 0 0 -3.0682 8.5476 -0.0515 N 0 0 0 0 0 0 -2.3707 7.3081 -0.0465 C 0 0 0 0 0 0 -0.9694 7.1935 0.1134 C 0 0 0 0 0 0 -0.3568 5.9251 0.1300 C 0 0 0 0 0 0 -1.1248 4.7483 -0.0062 C 0 0 0 0 0 0 -2.5229 4.8662 -0.1568 C 0 0 0 0 0 0 -3.1403 6.1325 -0.1719 C 0 0 0 0 0 0 -0.4879 3.4238 0.0071 C 0 0 0 0 0 0 -1.0491 2.1900 -0.2030 C 0 0 0 0 0 0 -0.0319 1.2613 -0.0841 N 0 0 0 0 0 0 -0.0060 -0.0962 -0.1932 C 0 0 0 0 0 0 1.1983 -0.7360 -0.0134 C 0 0 0 0 0 0 2.3389 0.0485 0.2736 C 0 0 0 0 0 0 2.3271 1.3680 0.3823 N 0 0 0 0 0 0 1.1489 1.9849 0.2051 C 0 0 0 0 0 0 0.8747 3.2842 0.2605 N 0 0 0 0 0 0 -4.1074 10.9216 0.7934 H 0 0 0 0 0 0 -3.1478 11.8749 -0.3403 H 0 0 0 0 0 0 -4.3904 10.7814 -0.9533 H 0 0 0 0 0 0 -4.0635 8.4843 0.0832 H 0 0 0 0 0 0 -0.3401 8.0626 0.2333 H 0 0 0 0 0 0 0.7151 5.8578 0.2503 H 0 0 0 0 0 0 -3.1314 3.9814 -0.2586 H 0 0 0 0 0 0 -4.2125 6.1888 -0.2874 H 0 0 0 0 0 0 -2.0560 1.8810 -0.4264 H 0 0 0 0 0 0 -0.9388 -0.6013 -0.4168 H 0 0 0 0 0 0 1.2754 -1.8169 -0.0896 H 0 0 0 0 0 0 3.3014 -0.4327 0.4197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC04003727 > -29.5099 > 0.000105908 > 1 > ZINC04003727-1241 $$$$ ZINC04003727 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.5321 10.9217 -0.2343 C 0 0 0 0 0 0 -2.5458 9.7630 -0.1888 C 0 0 0 0 0 0 -1.3410 9.9925 -0.2487 O 0 0 0 0 0 0 -3.0820 8.5331 -0.1017 N 0 0 0 0 0 0 -2.4118 7.2808 -0.0433 C 0 0 0 0 0 0 -1.0951 7.1300 0.4522 C 0 0 0 0 0 0 -0.4857 5.8619 0.4864 C 0 0 0 0 0 0 -1.1829 4.7200 0.0363 C 0 0 0 0 0 0 -2.5061 4.8654 -0.4311 C 0 0 0 0 0 0 -3.1166 6.1348 -0.4671 C 0 0 0 0 0 0 -0.5505 3.4004 0.0489 C 0 0 0 0 0 0 -1.0920 2.1318 0.1854 C 0 0 0 0 0 0 0.0127 1.3093 0.1014 N 0 0 0 0 0 0 0.0199 -0.0641 0.1838 C 0 0 0 0 0 0 1.2441 -0.6852 0.0694 C 0 0 0 0 0 0 2.3864 0.1280 -0.1223 C 0 0 0 0 0 0 2.3316 1.4552 -0.1960 N 0 0 0 0 0 0 1.1236 2.0052 -0.0777 C 0 0 0 0 0 0 -4.1676 10.9227 0.6512 H 0 0 0 0 0 0 -2.9981 11.8722 -0.2673 H 0 0 0 0 0 0 -4.1609 10.8571 -1.1222 H 0 0 0 0 0 0 -4.0881 8.4991 -0.1466 H 0 0 0 0 0 0 -0.5357 7.9800 0.8168 H 0 0 0 0 0 0 0.5178 5.7868 0.8773 H 0 0 0 0 0 0 -3.0611 4.0076 -0.7809 H 0 0 0 0 0 0 -4.1275 6.2231 -0.8396 H 0 0 0 0 0 0 -2.1112 1.7988 0.3324 H 0 0 0 0 0 0 -0.9311 -0.5684 0.3323 H 0 0 0 0 0 0 1.3367 -1.7693 0.1238 H 0 0 0 0 0 0 3.3717 -0.3234 -0.2178 H 0 0 0 0 0 0 0.8352 3.2940 -0.1203 N 0 3 0 0 0 0 1.4924 4.0482 -0.2703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04003727 > -3.07395 > 9.88694e-05 > 1 > ZINC04003727-1242 $$$$ ZINC04006125 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.6889 6.2561 0.0092 C 0 0 0 0 0 0 4.4832 5.9903 -0.0087 S 0 0 0 0 0 0 4.7498 4.2357 -0.0200 C 0 0 0 0 0 0 6.0148 3.6185 -0.0346 C 0 0 0 0 0 0 7.3502 4.3060 -0.0434 C 0 0 0 0 0 0 8.5250 3.4074 -0.0586 C 0 0 0 0 0 0 8.3497 2.0721 -0.0637 C 0 0 0 0 0 0 7.0955 1.4851 -0.0552 N 0 0 0 0 0 0 5.9673 2.2139 -0.0413 C 0 0 0 0 0 0 4.8293 1.5161 -0.0345 N 0 0 0 0 0 0 3.6893 2.2030 -0.0207 C 0 0 0 0 0 0 3.6073 3.5288 -0.0132 N 0 0 0 0 0 0 2.4196 1.4354 -0.0130 C 0 0 0 0 0 0 1.1691 2.1018 0.0015 C 0 0 0 0 0 0 -0.0376 1.3740 0.0087 C 0 0 0 0 0 0 -0.0118 -0.0328 0.0015 C 0 0 0 0 0 0 1.2211 -0.7106 -0.0129 C 0 0 0 0 0 0 2.4272 0.0185 -0.0201 C 0 0 0 0 0 0 7.5059 5.5245 -0.0387 O 0 0 0 0 0 0 2.2321 5.8094 -0.8739 H 0 0 0 0 0 0 2.2484 5.8004 0.8960 H 0 0 0 0 0 0 2.4652 7.3222 0.0167 H 0 0 0 0 0 0 9.5106 3.8515 -0.0653 H 0 0 0 0 0 0 9.1744 1.3743 -0.0747 H 0 0 0 0 0 0 1.1293 3.1814 0.0072 H 0 0 0 0 0 0 -0.9831 1.8971 0.0198 H 0 0 0 0 0 0 -0.9369 -0.5913 0.0071 H 0 0 0 0 0 0 1.2435 -1.7909 -0.0185 H 0 0 0 0 0 0 3.3639 -0.5194 -0.0312 H 0 0 0 0 0 0 6.9822 0.4811 -0.0592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04006125 > -104.196 > 0.00014456 > 1 > ZINC04006125-1243 $$$$ ZINC04006125 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.7191 6.2656 0.0010 C 0 0 0 0 0 0 4.5091 5.9633 -0.0189 S 0 0 0 0 0 0 4.7395 4.2005 -0.0244 C 0 0 0 0 0 0 6.0027 3.5769 -0.0391 C 0 0 0 0 0 0 7.2614 4.2339 -0.0516 C 0 0 0 0 0 0 8.4191 3.4515 -0.0654 C 0 0 0 0 0 0 8.2813 2.0610 -0.0662 C 0 0 0 0 0 0 7.0904 1.4445 -0.0544 N 0 0 0 0 0 0 5.9680 2.1835 -0.0410 C 0 0 0 0 0 0 4.8118 1.5117 -0.0297 N 0 0 0 0 0 0 3.6778 2.1973 -0.0163 C 0 0 0 0 0 0 3.5940 3.5188 -0.0132 N 0 0 0 0 0 0 2.4077 1.4275 -0.0039 C 0 0 0 0 0 0 1.1545 2.0898 0.0107 C 0 0 0 0 0 0 -0.0503 1.3587 0.0224 C 0 0 0 0 0 0 -0.0209 -0.0480 0.0197 C 0 0 0 0 0 0 1.2140 -0.7221 0.0054 C 0 0 0 0 0 0 2.4178 0.0104 -0.0064 C 0 0 0 0 0 0 7.4483 5.5888 -0.0513 O 0 0 0 0 0 0 2.2507 5.8247 -0.8793 H 0 0 0 0 0 0 2.2699 5.8217 0.8898 H 0 0 0 0 0 0 2.5143 7.3356 0.0051 H 0 0 0 0 0 0 9.3992 3.9095 -0.0752 H 0 0 0 0 0 0 9.1519 1.4219 -0.0767 H 0 0 0 0 0 0 1.1100 3.1688 0.0129 H 0 0 0 0 0 0 -0.9972 1.8789 0.0334 H 0 0 0 0 0 0 -0.9441 -0.6097 0.0287 H 0 0 0 0 0 0 1.2413 -1.8022 0.0033 H 0 0 0 0 0 0 3.3564 -0.5254 -0.0173 H 0 0 0 0 0 0 6.6508 6.1048 -0.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04006125 > -135.625 > 0.000169085 > 1 > ZINC04006125-1244 $$$$ ZINC04008308 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3915 -2.5802 3.3571 C 0 0 0 0 0 0 -0.5601 -1.3694 2.5693 N 0 0 0 0 0 0 -1.2746 -1.5060 1.3079 C 0 0 0 0 0 0 -0.0786 -0.1471 3.0287 C 0 0 0 0 0 0 0.7756 0.6391 2.4516 N 0 0 0 0 0 0 1.3519 0.2609 1.2327 C 0 0 0 0 0 0 2.4027 -0.6999 1.1243 C 0 0 0 0 0 0 2.9103 -0.9922 -0.1716 C 0 0 0 0 0 0 3.8716 -1.8455 -0.6155 N 0 0 0 0 0 0 3.8925 -1.6581 -1.9705 C 0 0 0 0 0 0 4.7239 -2.3111 -2.8983 C 0 0 0 0 0 0 4.6063 -1.9885 -4.2704 C 0 0 0 0 0 0 3.6668 -1.0230 -4.7074 C 0 0 0 0 0 0 2.8323 -0.3679 -3.7754 C 0 0 0 0 0 0 2.9794 -0.7162 -2.4216 C 0 0 0 0 0 0 2.3355 -0.2758 -1.2770 C 0 0 0 0 0 0 1.3099 0.6820 -1.0936 C 0 0 0 0 0 0 0.8537 0.9178 0.1566 N 0 0 0 0 0 0 0.1343 1.6129 0.3015 H 0 0 0 0 0 0 2.9672 -1.3826 2.2864 C 0 0 0 0 0 0 3.4084 -1.9257 3.2115 N 0 0 0 0 0 0 0.4703 -2.5036 4.0229 H 0 0 0 0 0 0 -0.2336 -3.4444 2.7108 H 0 0 0 0 0 0 -1.2769 -2.7641 3.9662 H 0 0 0 0 0 0 -2.1485 -2.1475 1.4242 H 0 0 0 0 0 0 -1.6148 -0.5368 0.9393 H 0 0 0 0 0 0 -0.6239 -1.9434 0.5501 H 0 0 0 0 0 0 -0.5112 0.1435 3.9876 H 0 0 0 0 0 0 5.4402 -3.0463 -2.5621 H 0 0 0 0 0 0 5.2411 -2.4842 -4.9906 H 0 0 0 0 0 0 3.5890 -0.7863 -5.7591 H 0 0 0 0 0 0 2.1117 0.3712 -4.0926 H 0 0 0 0 0 0 0.8801 1.2327 -1.9179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 3 0 0 0 M END > ZINC04008308 > 55.263 > 5.86227e-05 > 1 > ZINC04008308-1245 $$$$ ZINC04016080 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.0906 8.0506 0.4344 C 0 0 0 0 0 0 -3.7299 7.3890 0.5799 C 0 0 0 0 0 0 -3.6747 5.9897 0.6741 C 0 0 0 0 0 0 -2.4465 5.3061 0.8071 C 0 0 0 0 0 0 -1.2215 6.0355 0.8384 C 0 0 0 0 0 0 -1.2863 7.4649 0.7517 C 0 0 0 0 0 0 -2.5312 8.1363 0.6263 C 0 0 0 0 0 0 -2.5621 9.6627 0.5435 C 0 0 0 0 0 0 -0.1844 8.2370 0.7897 N 0 0 0 0 0 0 0.0877 5.2827 0.9529 C 0 0 0 0 0 0 1.1897 5.8324 0.8637 O 0 0 0 0 0 0 0.0123 3.8086 1.1797 C 0 0 0 0 0 0 1.2088 3.0871 1.4138 C 0 0 0 0 0 0 1.1835 1.6959 1.6242 C 0 0 0 0 0 0 -0.0406 1.0066 1.6008 C 0 0 0 0 0 0 -1.2359 1.7109 1.3674 C 0 0 0 0 0 0 -1.2216 3.1110 1.1567 C 0 0 0 0 0 0 -2.5061 3.8179 0.9113 C 0 0 0 0 0 0 -3.5677 3.1997 0.8141 O 0 0 0 0 0 0 -5.2992 8.6890 1.2933 H 0 0 0 0 0 0 -5.1285 8.6550 -0.4722 H 0 0 0 0 0 0 -5.8910 7.3130 0.3700 H 0 0 0 0 0 0 -4.5996 5.4289 0.6457 H 0 0 0 0 0 0 -2.0347 10.0947 1.3945 H 0 0 0 0 0 0 -2.0702 9.9949 -0.3708 H 0 0 0 0 0 0 -3.5631 10.0875 0.5484 H 0 0 0 0 0 0 0.7317 7.7985 0.7494 H 0 0 0 0 0 0 -0.2231 9.2093 0.5251 H 0 0 0 0 0 0 2.1610 3.6001 1.4335 H 0 0 0 0 0 0 2.1043 1.1586 1.8022 H 0 0 0 0 0 0 -0.0639 -0.0621 1.7609 H 0 0 0 0 0 0 -2.1706 1.1664 1.3512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC04016080 > 41.3174 > 8.66287e-05 > 1 > ZINC04016080-1246 $$$$ ZINC04020150 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0603 2.2861 6.1322 C 0 0 0 0 0 0 -1.5887 3.2950 5.3060 C 0 0 0 0 0 0 -2.2100 2.9549 4.0889 C 0 0 0 0 0 0 -2.3108 1.6048 3.6854 C 0 0 0 0 0 0 -1.7743 0.6004 4.5218 C 0 0 0 0 0 0 -1.1527 0.9381 5.7395 C 0 0 0 0 0 0 -2.9626 1.2510 2.4082 C 0 0 0 0 0 0 -2.2157 1.2750 1.2000 C 0 0 0 0 0 0 -2.8590 0.9542 -0.0188 C 0 0 0 0 0 0 -4.9246 0.5690 1.0986 C 0 0 0 0 0 0 -4.3373 0.8897 2.3522 C 0 0 0 0 0 0 -5.1413 0.8530 3.5714 C 0 0 0 0 0 0 -5.7902 0.8189 4.5257 N 0 0 0 0 0 0 -6.2159 0.2145 0.9395 N 0 0 0 0 0 0 -2.1386 0.9530 -1.3600 C 0 0 0 0 0 0 -0.8111 1.7191 -1.3247 C 0 0 0 0 0 0 0.0114 1.3392 -0.0901 C 0 0 0 0 0 0 -0.7364 1.6702 1.2106 C 0 0 0 0 0 0 -0.5842 2.5462 7.0679 H 0 0 0 0 0 0 -1.5164 4.3304 5.6099 H 0 0 0 0 0 0 -2.6092 3.7427 3.4656 H 0 0 0 0 0 0 -1.8342 -0.4400 4.2350 H 0 0 0 0 0 0 -0.7456 0.1644 6.3761 H 0 0 0 0 0 0 -6.8536 0.1566 1.7256 H 0 0 0 0 0 0 -6.6252 -0.0099 0.0441 H 0 0 0 0 0 0 -2.7809 1.3736 -2.1353 H 0 0 0 0 0 0 -1.9469 -0.0841 -1.6402 H 0 0 0 0 0 0 -1.0083 2.7921 -1.3034 H 0 0 0 0 0 0 -0.2444 1.5299 -2.2376 H 0 0 0 0 0 0 0.2273 0.2699 -0.1246 H 0 0 0 0 0 0 0.9795 1.8430 -0.1026 H 0 0 0 0 0 0 -0.2198 1.1902 2.0433 H 0 0 0 0 0 0 -0.6801 2.7447 1.3919 H 0 0 0 0 0 0 -4.1655 0.6161 -0.0178 N 0 3 0 0 0 0 -4.5735 0.3883 -0.9272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC04020150 > 46.0873 > 5.99929e-05 > 1 > ZINC04020150-1247 $$$$ ZINC04021968 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6723 3.1544 1.3915 C 0 0 0 0 0 0 -1.3957 2.0657 0.5227 O 0 0 0 0 0 0 -0.1425 1.4966 0.5714 C 0 0 0 0 0 0 0.8962 1.9229 1.4347 C 0 0 0 0 0 0 2.1497 1.2809 1.4139 C 0 0 0 0 0 0 2.3925 0.2022 0.5338 C 0 0 0 0 0 0 1.3553 -0.2242 -0.3194 C 0 0 0 0 0 0 0.1029 0.4184 -0.3001 C 0 0 0 0 0 0 3.6958 -0.4821 0.4617 C 0 0 0 0 0 0 4.9254 0.0795 0.5257 C 0 0 0 0 0 0 6.1306 -0.7966 0.5083 C 0 0 0 0 0 0 6.0526 -2.0229 0.4267 O 0 0 0 0 0 0 7.4416 -0.0947 0.6026 C 0 0 0 0 0 0 8.6420 -0.8421 0.6264 C 0 0 0 0 0 0 9.8862 -0.1904 0.7205 C 0 0 0 0 0 0 9.9405 1.2135 0.7918 C 0 0 0 0 0 0 8.7507 1.9658 0.7682 C 0 0 0 0 0 0 7.4954 1.3227 0.6740 C 0 0 0 0 0 0 6.2328 2.1442 0.6431 C 0 0 0 0 0 0 6.2576 3.3701 0.6863 O 0 0 0 0 0 0 5.0752 1.4735 0.5665 N 0 0 0 0 0 0 -1.5821 2.8617 2.4384 H 0 0 0 0 0 0 -1.0127 4.0003 1.1934 H 0 0 0 0 0 0 -2.6965 3.4911 1.2311 H 0 0 0 0 0 0 0.7542 2.7376 2.1281 H 0 0 0 0 0 0 2.9121 1.6120 2.1038 H 0 0 0 0 0 0 1.5162 -1.0459 -1.0026 H 0 0 0 0 0 0 -0.6817 0.0823 -0.9623 H 0 0 0 0 0 0 3.6246 -1.5615 0.4131 H 0 0 0 0 0 0 8.6118 -1.9221 0.5729 H 0 0 0 0 0 0 10.7990 -0.7685 0.7381 H 0 0 0 0 0 0 10.8951 1.7150 0.8637 H 0 0 0 0 0 0 8.8032 3.0448 0.8215 H 0 0 0 0 0 0 4.2341 2.0253 0.5173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC04021968 > 16.2157 > 8.08041e-05 > 1 > ZINC04021968-1248 $$$$ ZINC04024781 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.4803 13.4438 0.0959 C 0 0 0 0 0 0 -0.8680 12.1662 0.0779 O 0 0 0 0 0 0 -1.6416 11.0687 0.0881 C 0 0 0 0 0 0 -2.8728 11.0985 0.1124 O 0 0 0 0 0 0 -0.8575 9.8006 0.0669 C 0 0 0 0 0 0 0.5661 9.7907 0.0384 C 0 0 0 0 0 0 1.2617 8.6014 0.0194 C 0 0 0 0 0 0 0.5596 7.3708 0.0282 C 0 0 0 0 0 0 0.9680 6.1071 0.0146 N 0 0 0 0 0 0 -0.1780 5.3144 0.0347 C 0 0 0 0 0 0 -1.2899 6.1161 0.0597 C 0 0 0 0 0 0 -0.8522 7.4267 0.0566 N 0 0 0 0 0 0 -1.5400 8.6014 0.0754 C 0 0 0 0 0 0 -0.0908 3.8486 0.0268 C 0 0 0 0 0 0 -1.2664 3.0658 0.0043 C 0 0 0 0 0 0 -1.1894 1.6592 -0.0021 C 0 0 0 0 0 0 0.0651 1.0216 0.0134 C 0 0 0 0 0 0 1.2436 1.7917 0.0353 C 0 0 0 0 0 0 1.1637 3.1982 0.0431 C 0 0 0 0 0 0 2.4388 1.1862 0.0491 N 0 0 0 0 0 0 -2.1203 13.5803 -0.7768 H 0 0 0 0 0 0 -2.0853 13.5720 0.9945 H 0 0 0 0 0 0 -0.7176 14.2222 0.0845 H 0 0 0 0 0 0 1.1251 10.7226 0.0313 H 0 0 0 0 0 0 2.3446 8.5750 -0.0022 H 0 0 0 0 0 0 -2.3427 5.8923 0.0807 H 0 0 0 0 0 0 -2.6226 8.5401 0.0969 H 0 0 0 0 0 0 -2.2345 3.5421 -0.0084 H 0 0 0 0 0 0 -2.0930 1.0682 -0.0186 H 0 0 0 0 0 0 0.1119 -0.0575 0.0099 H 0 0 0 0 0 0 2.0658 3.7921 0.0625 H 0 0 0 0 0 0 2.5245 0.1883 -0.0740 H 0 0 0 0 0 0 3.2895 1.7234 -0.0384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04024781 > -17.2242 > 0.000130156 > 1 > ZINC04024781-1249 $$$$ ZINC04024781 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.4596 13.4294 0.0946 C 0 0 0 0 0 0 -0.8479 12.1482 0.0814 O 0 0 0 0 0 0 -1.6230 11.0531 0.0811 C 0 0 0 0 0 0 -2.8529 11.0749 0.0916 O 0 0 0 0 0 0 -0.8418 9.7835 0.0666 C 0 0 0 0 0 0 0.5863 9.7675 0.0545 C 0 0 0 0 0 0 1.2754 8.5683 0.0412 C 0 0 0 0 0 0 0.5097 7.4160 0.0406 C 0 0 0 0 0 0 -0.2349 5.3291 0.0340 C 0 0 0 0 0 0 -1.3503 6.1419 0.0484 C 0 0 0 0 0 0 -0.8112 7.4102 0.0517 N 0 0 0 0 0 0 -1.5311 8.5840 0.0650 C 0 0 0 0 0 0 -0.1081 3.8657 0.0239 C 0 0 0 0 0 0 -1.2719 3.0641 0.0290 C 0 0 0 0 0 0 -1.1744 1.6594 0.0195 C 0 0 0 0 0 0 0.0880 1.0400 0.0049 C 0 0 0 0 0 0 1.2548 1.8262 -0.0003 C 0 0 0 0 0 0 1.1576 3.2315 0.0092 C 0 0 0 0 0 0 2.4560 1.2346 -0.0142 N 0 0 0 0 0 0 -2.0899 13.5698 -0.7847 H 0 0 0 0 0 0 -2.0750 13.5587 0.9862 H 0 0 0 0 0 0 -0.6965 14.2078 0.0930 H 0 0 0 0 0 0 1.1441 10.7015 0.0555 H 0 0 0 0 0 0 2.3603 8.5192 0.0317 H 0 0 0 0 0 0 -2.4076 5.9076 0.0559 H 0 0 0 0 0 0 -2.6179 8.5227 0.0739 H 0 0 0 0 0 0 -2.2538 3.5126 0.0401 H 0 0 0 0 0 0 -2.0683 1.0517 0.0234 H 0 0 0 0 0 0 0.1483 -0.0395 -0.0023 H 0 0 0 0 0 0 2.0677 3.8085 0.0049 H 0 0 0 0 0 0 2.5416 0.2262 -0.0212 H 0 0 0 0 0 0 3.3273 1.7441 -0.0186 H 0 0 0 0 0 0 0.9030 6.1445 0.0294 N 0 3 0 0 0 0 1.8530 5.8015 0.0193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 33 2 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC04024781 > 19.4847 > 0.000182357 > 1 > ZINC04024781-1250 $$$$ ZINC04028719 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1741 -10.5547 2.9129 C 0 0 0 0 0 0 0.1772 -9.1577 2.3276 C 0 0 0 0 0 0 0.6588 -8.9380 1.0215 C 0 0 0 0 0 0 0.6641 -7.6382 0.4793 C 0 0 0 0 0 0 0.1917 -6.5450 1.2335 C 0 0 0 0 0 0 -0.2902 -6.7696 2.5471 C 0 0 0 0 0 0 -0.2955 -8.0699 3.0889 C 0 0 0 0 0 0 0.2258 -5.2680 0.6234 N 0 0 0 0 0 0 -0.1567 -4.2907 1.2981 N 0 0 0 0 0 0 -0.1357 -3.0228 0.7011 C 0 0 0 0 0 0 0.2885 -2.0364 1.5085 C 0 0 0 0 0 0 0.4409 -0.6277 1.2103 C 0 0 0 0 0 0 0.3720 0.0209 0.0330 C 0 0 0 0 0 0 0.0516 -0.5332 -1.3007 C 0 0 0 0 0 0 0.2137 0.2022 -2.2761 O 0 0 0 0 0 0 -0.4952 -1.8793 -1.5319 C 0 0 0 0 0 0 -0.5913 -2.9134 -0.6772 C 0 0 0 0 0 0 0.6194 1.3363 0.0030 O 0 0 0 0 0 0 1.1137 -10.7470 3.4313 H 0 0 0 0 0 0 -0.6429 -10.6771 3.6246 H 0 0 0 0 0 0 0.0529 -11.3048 2.1308 H 0 0 0 0 0 0 1.0269 -9.7636 0.4297 H 0 0 0 0 0 0 1.0354 -7.4805 -0.5229 H 0 0 0 0 0 0 -0.6596 -5.9545 3.1518 H 0 0 0 0 0 0 -0.6642 -8.2263 4.0923 H 0 0 0 0 0 0 0.5797 -2.3217 2.5106 H 0 0 0 0 0 0 0.6860 -0.0110 2.0634 H 0 0 0 0 0 0 -0.8871 -2.0335 -2.5262 H 0 0 0 0 0 0 -1.0682 -3.7909 -1.0900 H 0 0 0 0 0 0 0.5680 1.5691 -0.9188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC04028719 > 13.4097 > 0.000127798 > 1 > ZINC04028719-1251 $$$$ ZINC04032144 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.8505 1.5127 4.0500 C 0 0 0 0 0 0 -5.1020 2.0429 4.4122 C 0 0 0 0 0 0 -6.2477 1.7019 3.6702 C 0 0 0 0 0 0 -6.1467 0.8353 2.5647 C 0 0 0 0 0 0 -4.8866 0.3071 2.1781 C 0 0 0 0 0 0 -3.7477 0.6498 2.9417 C 0 0 0 0 0 0 -4.7288 -0.5732 1.0047 C 0 0 0 0 0 0 -3.6840 -0.6374 0.0265 C 0 0 0 0 0 0 -4.0164 -1.6630 -0.8109 C 0 0 0 0 0 0 -5.2171 -2.1474 -0.3493 N 0 0 0 0 0 0 -5.7360 -2.9126 -0.7619 H 0 0 0 0 0 0 -5.6626 -1.4896 0.7415 N 0 0 0 0 0 0 -2.4913 0.2191 -0.0974 C 0 0 0 0 0 0 -2.5825 1.6205 0.0533 C 0 0 0 0 0 0 -1.4408 2.4354 -0.0652 C 0 0 0 0 0 0 -0.1869 1.8622 -0.3419 C 0 0 0 0 0 0 -0.0853 0.4597 -0.5278 C 0 0 0 0 0 0 -1.2317 -0.3466 -0.3944 C 0 0 0 0 0 0 1.1181 -0.1373 -0.8281 O 0 0 0 0 0 0 2.1237 0.7628 -1.2808 C 0 0 0 0 0 0 2.1616 1.9951 -0.3635 C 0 0 0 0 0 0 0.9160 2.6797 -0.4361 O 0 0 0 0 0 0 -7.2850 0.5144 1.8848 O 0 0 0 0 0 0 -2.9688 1.7675 4.6203 H 0 0 0 0 0 0 -5.1867 2.7056 5.2610 H 0 0 0 0 0 0 -7.2114 2.1006 3.9519 H 0 0 0 0 0 0 -2.7812 0.2488 2.6738 H 0 0 0 0 0 0 -3.5194 -2.0638 -1.6826 H 0 0 0 0 0 0 -3.5368 2.0810 0.2675 H 0 0 0 0 0 0 -1.5249 3.5042 0.0640 H 0 0 0 0 0 0 -1.1344 -1.4143 -0.5220 H 0 0 0 0 0 0 3.0861 0.2511 -1.2702 H 0 0 0 0 0 0 1.9231 1.0538 -2.3130 H 0 0 0 0 0 0 2.3655 1.7049 0.6682 H 0 0 0 0 0 0 2.9563 2.6745 -0.6716 H 0 0 0 0 0 0 -7.1018 -0.2323 1.3195 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04032144 > 33.3821 > 6.60582e-05 > 1 > ZINC04032144-1252 $$$$ ZINC04032144 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.9073 1.6082 4.0058 C 0 0 0 0 0 0 -5.1968 1.9240 4.4654 C 0 0 0 0 0 0 -6.3215 1.4284 3.7824 C 0 0 0 0 0 0 -6.1645 0.6232 2.6348 C 0 0 0 0 0 0 -4.8641 0.3134 2.1447 C 0 0 0 0 0 0 -3.7486 0.8065 2.8602 C 0 0 0 0 0 0 -4.6409 -0.5185 0.9527 C 0 0 0 0 0 0 -3.6384 -0.5930 0.0189 C 0 0 0 0 0 0 -3.9976 -1.6702 -0.8424 C 0 0 0 0 0 0 -5.1556 -2.2140 -0.4987 N 0 0 0 0 0 0 -6.4212 -1.6362 1.0555 H 0 0 0 0 0 0 -5.5316 -1.5028 0.5869 N 0 0 0 0 0 0 -2.4380 0.2472 -0.1284 C 0 0 0 0 0 0 -2.5262 1.6550 -0.0612 C 0 0 0 0 0 0 -1.3775 2.4571 -0.1993 C 0 0 0 0 0 0 -0.1205 1.8631 -0.4116 C 0 0 0 0 0 0 -0.0222 0.4516 -0.5135 C 0 0 0 0 0 0 -1.1760 -0.3410 -0.3616 C 0 0 0 0 0 0 1.1851 -0.1661 -0.7493 O 0 0 0 0 0 0 2.2025 0.7014 -1.2368 C 0 0 0 0 0 0 2.2292 1.9849 -0.3923 C 0 0 0 0 0 0 0.9886 2.6696 -0.5267 O 0 0 0 0 0 0 -7.2946 0.1541 2.0219 O 0 0 0 0 0 0 -3.0376 1.9762 4.5316 H 0 0 0 0 0 0 -5.3229 2.5381 5.3456 H 0 0 0 0 0 0 -7.3059 1.6694 4.1557 H 0 0 0 0 0 0 -2.7491 0.5630 2.5315 H 0 0 0 0 0 0 -3.4727 -2.0512 -1.7066 H 0 0 0 0 0 0 -3.4848 2.1267 0.1005 H 0 0 0 0 0 0 -1.4584 3.5320 -0.1368 H 0 0 0 0 0 0 -1.0853 -1.4153 -0.4269 H 0 0 0 0 0 0 3.1621 0.1877 -1.1789 H 0 0 0 0 0 0 2.0213 0.9318 -2.2877 H 0 0 0 0 0 0 2.4132 1.7542 0.6581 H 0 0 0 0 0 0 3.0328 2.6421 -0.7246 H 0 0 0 0 0 0 -8.0915 0.5348 2.3599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04032144 > 29.635 > 8.81061e-05 > 1 > ZINC04032144-1253 $$$$ ZINC04043674 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.4174 7.0192 1.9352 C 0 0 0 0 0 0 -1.0364 5.7218 1.2798 C 0 0 0 0 0 0 -0.0279 5.4425 0.3080 C 0 0 0 0 0 0 -0.1088 4.1003 0.0525 C 0 0 0 0 0 0 -1.1180 3.6422 0.8713 N 0 0 0 0 0 0 -1.4141 2.6776 0.9336 H 0 0 0 0 0 0 -1.6917 4.6151 1.6147 N 0 0 0 0 0 0 0.5917 3.2320 -0.7853 N 0 0 0 0 0 0 0.8311 1.9289 -0.5452 C 0 0 0 0 0 0 -0.2047 0.9960 -0.7616 C 0 0 0 0 0 0 0.0094 -0.3744 -0.5278 C 0 0 0 0 0 0 1.2647 -0.8242 -0.0798 C 0 0 0 0 0 0 2.3116 0.0956 0.1328 C 0 0 0 0 0 0 2.1029 1.4814 -0.1000 C 0 0 0 0 0 0 3.1719 2.3826 0.1272 C 0 0 0 0 0 0 4.4228 1.9128 0.5720 C 0 0 0 0 0 0 4.6209 0.5382 0.7967 C 0 0 0 0 0 0 3.5671 -0.3685 0.5782 C 0 0 0 0 0 0 0.9148 6.4056 -0.2864 N 0 3 0 0 0 0 0.7811 7.5946 -0.0172 O 0 0 0 0 0 0 1.7984 5.9659 -1.0174 O 0 5 0 0 0 0 -0.5679 7.4556 2.4605 H 0 0 0 0 0 0 -1.7599 7.7435 1.1963 H 0 0 0 0 0 0 -2.2198 6.8831 2.6610 H 0 0 0 0 0 0 1.3661 3.7133 -1.2285 H 0 0 0 0 0 0 -1.1674 1.3265 -1.1245 H 0 0 0 0 0 0 -0.7879 -1.0826 -0.6998 H 0 0 0 0 0 0 1.4215 -1.8790 0.0948 H 0 0 0 0 0 0 3.0474 3.4433 -0.0313 H 0 0 0 0 0 0 5.2310 2.6097 0.7417 H 0 0 0 0 0 0 5.5811 0.1789 1.1379 H 0 0 0 0 0 0 3.7283 -1.4221 0.7547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04043674 > 29.5231 > 7.61469e-05 > 1 > ZINC04043674-1254 $$$$ ZINC04043674 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.7190 7.2942 1.4964 C 0 0 0 0 0 0 -1.2398 5.9365 1.0933 C 0 0 0 0 0 0 -0.1142 5.4991 0.4449 C 0 0 0 0 0 0 -0.2487 4.0793 0.3628 C 0 0 0 0 0 0 -1.3695 3.6587 0.9291 N 0 0 0 0 0 0 -2.8538 4.7604 1.8442 H 0 0 0 0 0 0 -1.9637 4.7910 1.3641 N 0 0 0 0 0 0 0.6420 3.2423 -0.1973 N 0 0 0 0 0 0 0.8665 1.9132 -0.1363 C 0 0 0 0 0 0 -0.2109 1.0086 -0.2579 C 0 0 0 0 0 0 0.0086 -0.3801 -0.2232 C 0 0 0 0 0 0 1.3129 -0.8826 -0.0730 C 0 0 0 0 0 0 2.4019 0.0042 0.0437 C 0 0 0 0 0 0 2.1873 1.4089 0.0131 C 0 0 0 0 0 0 3.3056 2.2710 0.1385 C 0 0 0 0 0 0 4.6046 1.7469 0.2849 C 0 0 0 0 0 0 4.8053 0.3550 0.3101 C 0 0 0 0 0 0 3.7055 -0.5144 0.1908 C 0 0 0 0 0 0 0.9966 6.3353 -0.0491 N 0 3 0 0 0 0 0.8944 7.5536 0.0574 O 0 0 0 0 0 0 1.9749 5.7759 -0.5367 O 0 5 0 0 0 0 -0.9963 7.7790 2.1534 H 0 0 0 0 0 0 -1.8533 7.9311 0.6214 H 0 0 0 0 0 0 -2.6714 7.2447 2.0245 H 0 0 0 0 0 0 1.4566 3.7437 -0.5258 H 0 0 0 0 0 0 -1.2184 1.3779 -0.3824 H 0 0 0 0 0 0 -0.8268 -1.0580 -0.3149 H 0 0 0 0 0 0 1.4724 -1.9508 -0.0489 H 0 0 0 0 0 0 3.1865 3.3435 0.1316 H 0 0 0 0 0 0 5.4476 2.4159 0.3798 H 0 0 0 0 0 0 5.8020 -0.0462 0.4229 H 0 0 0 0 0 0 3.8679 -1.5822 0.2132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04043674 > 20.7468 > 9.13379e-05 > 1 > ZINC04043674-1255 $$$$ ZINC04049842 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -7.0742 4.4698 1.0222 C 0 0 0 0 0 0 -6.5334 5.4047 1.9392 C 0 0 0 0 0 0 -5.1423 5.4463 2.1865 C 0 0 0 0 0 0 -4.3246 4.5354 1.4960 C 0 0 0 0 0 0 -4.8522 3.6234 0.6014 C 0 0 0 0 0 0 -6.2316 3.5633 0.3394 C 0 0 0 0 0 0 -3.7524 2.7845 0.0179 C 0 0 0 0 0 0 -2.5138 3.2764 0.6438 N 0 0 0 0 0 0 -2.8345 4.3712 1.5745 C 0 0 0 0 0 0 -1.2704 2.7948 0.3985 C 0 0 0 0 0 0 -1.0737 1.7350 -0.5199 C 0 0 0 0 0 0 0.2157 1.2295 -0.7771 C 0 0 0 0 0 0 1.3331 1.7836 -0.1303 C 0 0 0 0 0 0 1.1505 2.8344 0.7935 C 0 0 0 0 0 0 -0.1398 3.3362 1.0582 C 0 0 0 0 0 0 2.2779 3.3468 1.4708 N 0 0 0 0 0 0 3.5278 3.0194 1.1298 C 0 0 0 0 0 0 4.4971 3.4291 1.7613 O 0 0 0 0 0 0 3.7061 2.1372 -0.1209 C 0 0 0 0 0 0 2.5874 1.2679 -0.3638 O 0 0 0 0 0 0 -8.1394 4.4496 0.8433 H 0 0 0 0 0 0 -7.1897 6.0914 2.4537 H 0 0 0 0 0 0 -4.7216 6.1556 2.8839 H 0 0 0 0 0 0 -6.6352 2.8473 -0.3614 H 0 0 0 0 0 0 -3.7210 2.9092 -1.0653 H 0 0 0 0 0 0 -3.9194 1.7324 0.2525 H 0 0 0 0 0 0 -2.5396 4.1186 2.5937 H 0 0 0 0 0 0 -2.3401 5.2967 1.2768 H 0 0 0 0 0 0 -1.9060 1.2869 -1.0405 H 0 0 0 0 0 0 0.3484 0.4152 -1.4736 H 0 0 0 0 0 0 -0.2510 4.1375 1.7718 H 0 0 0 0 0 0 2.1500 3.9693 2.2514 H 0 0 0 0 0 0 3.8560 2.7808 -0.9880 H 0 0 0 0 0 0 4.6058 1.5315 -0.0105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04049842 > 24.8476 > 6.81597e-05 > 1 > ZINC04049842-1256 $$$$ ZINC04050319 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.6233 6.6329 -0.3838 C 0 0 0 0 0 0 0.9176 5.4171 -0.2200 O 0 0 0 0 0 0 1.6014 4.2890 0.0223 C 0 0 0 0 0 0 2.8282 4.2196 0.1148 O 0 0 0 0 0 0 0.7361 3.1218 0.1689 C 0 0 0 0 0 0 1.0526 1.8106 0.4174 C 0 0 0 0 0 0 -0.1729 1.0869 0.4639 C 0 0 0 0 0 0 -1.1409 2.0227 0.2406 C 0 0 0 0 0 0 -0.6184 3.2630 0.0559 O 0 0 0 0 0 0 -2.4628 1.7388 0.2001 N 0 0 0 0 0 0 -3.4776 2.5985 0.0224 C 0 0 0 0 0 0 -3.3653 3.8221 -0.0306 O 0 0 0 0 0 0 -4.8354 1.9562 -0.0087 C 0 0 0 0 0 0 -5.0387 0.7028 -0.6348 C 0 0 0 0 0 0 -6.3220 0.1214 -0.6637 C 0 0 0 0 0 0 -7.4129 0.7904 -0.0768 C 0 0 0 0 0 0 -7.2228 2.0455 0.5316 C 0 0 0 0 0 0 -5.9402 2.6275 0.5600 C 0 0 0 0 0 0 2.1939 6.8748 0.5138 H 0 0 0 0 0 0 2.3109 6.5723 -1.2283 H 0 0 0 0 0 0 0.9223 7.4459 -0.5720 H 0 0 0 0 0 0 2.0551 1.4295 0.5489 H 0 0 0 0 0 0 -0.3128 0.0301 0.6390 H 0 0 0 0 0 0 -2.7270 0.7754 0.3132 H 0 0 0 0 0 0 -4.2198 0.1844 -1.1121 H 0 0 0 0 0 0 -6.4729 -0.8348 -1.1439 H 0 0 0 0 0 0 -8.3977 0.3464 -0.1020 H 0 0 0 0 0 0 -8.0608 2.5660 0.9728 H 0 0 0 0 0 0 -5.8005 3.5959 1.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04050319 > 0.986081 > 0.000108466 > 1 > ZINC04050319-1257 $$$$ ZINC04054641 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.0948 7.3090 1.8661 C 0 0 0 0 0 0 -3.7273 6.7019 1.5451 C 0 0 0 0 0 0 -2.8306 6.8301 2.3787 O 0 0 0 0 0 0 -3.5538 6.0502 0.3695 N 0 0 0 0 0 0 -2.3271 5.3010 0.0784 C 0 0 0 0 0 0 -2.4448 3.7746 0.0570 C 0 0 0 0 0 0 -1.2408 3.0451 -0.0550 C 0 0 0 0 0 0 -1.2466 1.6386 -0.1003 C 0 0 0 0 0 0 -2.4656 0.9420 -0.0373 C 0 0 0 0 0 0 -3.6718 1.6560 0.0725 C 0 0 0 0 0 0 -3.6783 3.0644 0.1145 C 0 0 0 0 0 0 -4.9040 3.6682 0.2441 O 0 0 0 0 0 0 -5.2420 4.6532 -0.6435 C 0 0 0 0 0 0 -4.5985 5.9016 -0.5707 C 0 0 0 0 0 0 -4.9621 6.9462 -1.4477 C 0 0 0 0 0 0 -5.9860 6.7359 -2.3924 C 0 0 0 0 0 0 -6.6379 5.4878 -2.4613 C 0 0 0 0 0 0 -6.2679 4.4473 -1.5855 C 0 0 0 0 0 0 -0.0940 0.9655 -0.2037 N 0 0 0 0 0 0 -5.8764 6.5514 1.8079 H 0 0 0 0 0 0 -5.0996 7.7184 2.8763 H 0 0 0 0 0 0 -5.3312 8.1162 1.1738 H 0 0 0 0 0 0 -1.5196 5.5695 0.7615 H 0 0 0 0 0 0 -1.9808 5.6151 -0.9067 H 0 0 0 0 0 0 -0.3033 3.5792 -0.1078 H 0 0 0 0 0 0 -2.4894 -0.1371 -0.0713 H 0 0 0 0 0 0 -4.6064 1.1182 0.1258 H 0 0 0 0 0 0 -4.4571 7.9005 -1.4037 H 0 0 0 0 0 0 -6.2699 7.5307 -3.0675 H 0 0 0 0 0 0 -7.4237 5.3277 -3.1854 H 0 0 0 0 0 0 -6.7710 3.4926 -1.6315 H 0 0 0 0 0 0 -0.0725 -0.0368 -0.0838 H 0 0 0 0 0 0 0.7899 1.4395 -0.0882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC04054641 > 15.6403 > 0.000116048 > 1 > ZINC04054641-1258 $$$$ ZINC04058060 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.7675 -4.3833 -1.2196 C 0 0 0 0 0 0 -3.6446 -3.9195 -0.5124 C 0 0 0 0 0 0 -2.4880 -3.5736 -1.2371 C 0 0 0 0 0 0 -1.3411 -3.1047 -0.5642 C 0 0 0 0 0 0 -0.1836 -2.7505 -1.2878 C 0 0 0 0 0 0 -0.1932 -2.8719 -2.6953 C 0 0 0 0 0 0 -1.3414 -3.3444 -3.3601 C 0 0 0 0 0 0 -2.5022 -3.7023 -2.6503 C 0 0 0 0 0 0 -3.5854 -4.1479 -3.3183 N 0 0 0 0 0 0 -4.6869 -4.4799 -2.6191 C 0 0 0 0 0 0 1.0460 -2.2295 -0.5417 C 0 0 2 0 0 0 1.0106 -2.5918 0.4870 H 0 0 0 0 0 0 1.0947 -0.7043 -0.4928 C 0 0 0 0 0 0 2.0615 -0.0356 -1.1558 C 0 0 0 0 0 0 2.2232 1.4779 -1.1768 C 0 0 0 0 0 0 1.4763 2.1444 -0.0079 C 0 0 0 0 0 0 0.0661 1.5592 0.1876 C 0 0 0 0 0 0 0.1140 0.0367 0.3397 C 0 0 0 0 0 0 -0.6410 -0.5010 1.1489 O 0 0 0 0 0 0 3.0374 -0.7409 -1.8683 N 0 0 0 0 0 0 3.1766 -2.0777 -1.8657 C 0 0 0 0 0 0 4.0818 -2.6339 -2.4684 O 0 0 0 0 0 0 2.2877 -2.7590 -1.1252 N 0 0 0 0 0 0 -5.6757 -4.6603 -0.7036 H 0 0 0 0 0 0 -3.6719 -3.8306 0.5637 H 0 0 0 0 0 0 -1.3538 -3.0026 0.5118 H 0 0 0 0 0 0 0.6766 -2.6029 -3.2771 H 0 0 0 0 0 0 -1.3456 -3.4390 -4.4347 H 0 0 0 0 0 0 -5.5310 -4.8323 -3.1943 H 0 0 0 0 0 0 3.2787 1.7547 -1.1615 H 0 0 0 0 0 0 1.8143 1.8435 -2.1202 H 0 0 0 0 0 0 1.4164 3.2212 -0.1687 H 0 0 0 0 0 0 2.0483 2.0065 0.9114 H 0 0 0 0 0 0 -0.5675 1.7986 -0.6664 H 0 0 0 0 0 0 -0.4074 1.9926 1.0690 H 0 0 0 0 0 0 3.7265 -0.2193 -2.3878 H 0 0 0 0 0 0 2.4198 -3.7584 -1.0995 H 0 0 0 0 0 0 1 10 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 8 1 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 11 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 9 10 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 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 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M END > ZINC04058060 > 11_R_23_13_5_12 > -15.6668 > 8.42213e-05 > 1 > 11_R_23_13_5_12 > 11_R_23_13_5_12 > ZINC04058060-1259 $$$$ ZINC04059601 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1125 -3.3416 1.2659 C 0 0 0 0 0 0 -0.7711 -2.4548 0.0567 C 0 0 2 0 0 0 -1.2827 -2.8528 -0.8215 H 0 0 0 0 0 0 0.7500 -2.4284 -0.2226 C 0 0 0 0 0 0 1.0633 -0.9833 -0.0053 C 0 0 0 0 0 0 2.3232 -0.3622 -0.0548 C 0 0 0 0 0 0 2.3888 1.0264 0.1913 C 0 0 0 0 0 0 1.2128 1.7580 0.4816 C 0 0 0 0 0 0 -0.0425 1.1118 0.5263 C 0 0 0 0 0 0 -0.0972 -0.2729 0.2735 C 0 0 0 0 0 0 -1.1920 -1.0566 0.2556 N 0 0 0 0 0 0 -2.4756 -0.6974 0.0263 C 0 0 0 0 0 0 -2.9284 -0.1640 -1.2032 C 0 0 0 0 0 0 -4.2944 0.1836 -1.2352 C 0 0 0 0 0 0 -5.1083 0.0016 -0.1888 N 0 0 0 0 0 0 -4.5727 -0.5309 0.9034 C 0 0 0 0 0 0 -3.3079 -0.8870 1.0660 N 0 0 0 0 0 0 -4.9175 0.7093 -2.2988 N 0 0 0 0 0 0 -2.0396 0.0131 -2.3644 N 0 3 0 0 0 0 -1.4118 -0.9591 -2.7726 O 0 0 0 0 0 0 -2.0066 1.1213 -2.8922 O 0 5 0 0 0 0 -2.1880 -3.3845 1.4383 H 0 0 0 0 0 0 -0.7666 -4.3641 1.1132 H 0 0 0 0 0 0 -0.6473 -2.9630 2.1768 H 0 0 0 0 0 0 1.3256 -3.0602 0.4547 H 0 0 0 0 0 0 0.9751 -2.7080 -1.2524 H 0 0 0 0 0 0 3.2151 -0.9302 -0.2748 H 0 0 0 0 0 0 3.3429 1.5328 0.1595 H 0 0 0 0 0 0 1.2748 2.8196 0.6709 H 0 0 0 0 0 0 -0.9362 1.6745 0.7520 H 0 0 0 0 0 0 -5.2325 -0.6823 1.7444 H 0 0 0 0 0 0 -4.3727 1.1386 -3.0348 H 0 0 0 0 0 0 -5.8502 1.0673 -2.1628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04059601 > 2_R_11_4_1_3 > -41.9799 > 0.000106845 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC04059601-1260 $$$$ ZINC04069898 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2814 0.9089 1.1039 C 0 0 0 0 0 0 -2.4264 0.8208 -0.0264 O 0 0 0 0 0 0 -1.2571 1.5487 -0.0150 C 0 0 0 0 0 0 -0.4253 1.4354 -1.1463 C 0 0 0 0 0 0 0.7887 2.1437 -1.2239 C 0 0 0 0 0 0 1.1831 2.9891 -0.1668 C 0 0 0 0 0 0 0.3659 3.0965 0.9758 C 0 0 0 0 0 0 -0.8481 2.3867 1.0521 C 0 0 0 0 0 0 2.3858 3.6943 -0.2323 N 0 0 0 0 0 0 2.5192 4.8127 -0.8541 C 0 0 0 0 0 0 1.3614 5.5354 -1.5386 C 0 0 0 0 0 0 1.2411 6.5977 -2.2402 N 0 0 0 0 0 0 2.2547 7.3204 -2.8448 C 0 0 0 0 0 0 2.0428 8.3993 -3.3885 O 0 0 0 0 0 0 3.4868 6.8079 -2.9314 N 0 0 0 0 0 0 4.0161 7.2846 -3.6466 H 0 0 0 0 0 0 4.2821 6.4153 -1.8412 C 0 0 0 0 0 0 3.8634 5.4682 -0.8720 C 0 0 0 0 0 0 4.7943 5.1184 0.1432 C 0 0 0 0 0 0 6.0836 5.6795 0.1955 C 0 0 0 0 0 0 6.4800 6.6066 -0.7800 C 0 0 0 0 0 0 5.5818 6.9655 -1.7981 C 0 0 0 0 0 0 -2.7841 0.5558 2.0083 H 0 0 0 0 0 0 -3.6335 1.9296 1.2589 H 0 0 0 0 0 0 -4.1566 0.2797 0.9425 H 0 0 0 0 0 0 -0.7226 0.7931 -1.9621 H 0 0 0 0 0 0 1.4146 2.0339 -2.0976 H 0 0 0 0 0 0 0.6679 3.7263 1.8000 H 0 0 0 0 0 0 -1.4458 2.5007 1.9428 H 0 0 0 0 0 0 0.4100 5.0560 -1.3011 H 0 0 0 0 0 0 4.5244 4.4037 0.9080 H 0 0 0 0 0 0 6.7674 5.3926 0.9818 H 0 0 0 0 0 0 7.4705 7.0374 -0.7510 H 0 0 0 0 0 0 5.9019 7.6749 -2.5477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC04069898 > 29.4296 > 6.97849e-05 > 1 > ZINC04069898-1261 $$$$ ZINC04072264 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.4332 1.3014 0.0515 C 0 0 0 0 0 0 2.3609 -0.1041 0.0511 C 0 0 0 0 0 0 1.1073 -0.7459 0.0319 C 0 0 0 0 0 0 -0.0867 0.0104 0.0132 C 0 0 0 0 0 0 -0.0063 1.4274 0.0138 C 0 0 0 0 0 0 1.2514 2.0660 0.0328 C 0 0 0 0 0 0 -1.1837 2.1996 -0.0041 C 0 0 0 0 0 0 -2.4384 1.5658 -0.0225 C 0 0 0 0 0 0 -2.5222 0.1608 -0.0233 C 0 0 0 0 0 0 -1.3482 -0.6350 -0.0056 C 0 0 0 0 0 0 -1.3661 -2.0157 -0.0060 O 0 0 0 0 0 0 -2.6198 -2.6834 -0.0282 C 0 0 0 0 0 0 -2.3500 -4.1947 -0.0146 C 0 0 2 0 0 0 -1.7012 -4.4665 -0.8491 H 0 0 0 0 0 0 -3.6180 -5.0602 -0.0256 C 0 0 0 0 0 0 -3.4535 -5.8692 1.1674 N 0 0 0 0 0 0 -2.3712 -5.5596 1.8710 C 0 0 0 0 0 0 -2.0381 -6.0667 2.9302 O 0 0 0 0 0 0 -1.7168 -4.6057 1.2233 N 0 0 0 0 0 0 3.3950 1.7932 0.0668 H 0 0 0 0 0 0 3.2670 -0.6923 0.0663 H 0 0 0 0 0 0 1.0693 -1.8253 0.0325 H 0 0 0 0 0 0 1.3158 3.1443 0.0339 H 0 0 0 0 0 0 -1.1296 3.2787 -0.0030 H 0 0 0 0 0 0 -3.3405 2.1599 -0.0350 H 0 0 0 0 0 0 -3.5060 -0.2810 -0.0365 H 0 0 0 0 0 0 -3.2221 -2.4006 0.8373 H 0 0 0 0 0 0 -3.1703 -2.4167 -0.9318 H 0 0 0 0 0 0 -4.5311 -4.4672 0.0447 H 0 0 0 0 0 0 -3.6745 -5.6878 -0.9159 H 0 0 0 0 0 0 -4.1062 -6.5744 1.4713 H 0 0 0 0 0 0 -0.8739 -4.1811 1.5780 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04072264 > 13_S_19_12_15_14 > 6.71017 > 0.000101248 > 1 > 13_S_19_12_15_14 > 13_S_19_12_15_14 > ZINC04072264-1262 $$$$ ZINC04086044 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.6874 10.6396 0.6530 C 0 0 0 0 0 0 -3.8866 9.4694 0.1693 C 0 0 0 0 0 0 -2.6820 8.9346 0.7165 C 0 0 0 0 0 0 -2.4057 7.8907 -0.1143 C 0 0 0 0 0 0 -3.3853 7.8308 -1.0746 N 0 0 0 0 0 0 -3.4433 7.1558 -1.8252 H 0 0 0 0 0 0 -4.3016 8.8047 -0.9037 N 0 0 0 0 0 0 -1.3072 7.0585 0.0195 N 0 0 0 0 0 0 -1.0827 6.1295 -0.7779 N 0 0 0 0 0 0 0.0780 5.3723 -0.4992 C 0 0 0 0 0 0 -0.0382 4.0083 -0.1194 C 0 0 0 0 0 0 -1.2996 3.3772 0.0133 C 0 0 0 0 0 0 -1.3885 2.0246 0.3946 C 0 0 0 0 0 0 -0.2195 1.2848 0.6489 C 0 0 0 0 0 0 1.0404 1.8983 0.5223 C 0 0 0 0 0 0 1.1359 3.2527 0.1406 C 0 0 0 0 0 0 2.4054 3.8511 0.0185 C 0 0 0 0 0 0 2.5171 5.1984 -0.3662 C 0 0 0 0 0 0 1.3637 5.9585 -0.6281 C 0 0 0 0 0 0 1.5191 7.2590 -1.0166 O 0 0 0 0 0 0 -4.7570 11.4087 -0.1161 H 0 0 0 0 0 0 -5.7014 10.3365 0.9137 H 0 0 0 0 0 0 -4.2361 11.0904 1.5364 H 0 0 0 0 0 0 -2.1187 9.2646 1.5766 H 0 0 0 0 0 0 -2.2151 3.9192 -0.1714 H 0 0 0 0 0 0 -2.3564 1.5544 0.4934 H 0 0 0 0 0 0 -0.2885 0.2471 0.9419 H 0 0 0 0 0 0 1.9333 1.3229 0.7201 H 0 0 0 0 0 0 3.3010 3.2801 0.2150 H 0 0 0 0 0 0 3.4930 5.6511 -0.4652 H 0 0 0 0 0 0 0.6930 7.7009 -1.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 M END > ZINC04086044 > 9.72329 > 0.00012927 > 1 > ZINC04086044-1263 $$$$ ZINC04086044 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.9187 10.2994 0.8203 C 0 0 0 0 0 0 -3.9214 9.3382 0.2687 C 0 0 0 0 0 0 -2.9967 8.5452 0.8895 C 0 0 0 0 0 0 -2.3576 7.8636 -0.1829 C 0 0 0 0 0 0 -2.8319 8.2035 -1.3754 N 0 0 0 0 0 0 -4.3391 9.5448 -1.8114 H 0 0 0 0 0 0 -3.7908 9.1040 -1.0839 N 0 0 0 0 0 0 -1.3156 6.9421 0.0543 N 0 0 0 0 0 0 -0.8961 6.3137 -0.9368 N 0 0 0 0 0 0 0.1875 5.4556 -0.6572 C 0 0 0 0 0 0 -0.0151 4.1508 -0.1324 C 0 0 0 0 0 0 -1.3114 3.6430 0.1269 C 0 0 0 0 0 0 -1.4823 2.3470 0.6503 C 0 0 0 0 0 0 -0.3608 1.5415 0.9198 C 0 0 0 0 0 0 0.9332 2.0312 0.6630 C 0 0 0 0 0 0 1.1108 3.3280 0.1376 C 0 0 0 0 0 0 2.4131 3.8015 -0.1203 C 0 0 0 0 0 0 2.6055 5.0892 -0.6521 C 0 0 0 0 0 0 1.4993 5.9133 -0.9235 C 0 0 0 0 0 0 1.7130 7.1576 -1.4441 O 0 0 0 0 0 0 -4.7402 11.3058 0.4409 H 0 0 0 0 0 0 -5.9330 10.0064 0.5488 H 0 0 0 0 0 0 -4.8615 10.3374 1.9083 H 0 0 0 0 0 0 -2.8009 8.4590 1.9478 H 0 0 0 0 0 0 -2.1894 4.2393 -0.0743 H 0 0 0 0 0 0 -2.4766 1.9711 0.8438 H 0 0 0 0 0 0 -0.4927 0.5470 1.3210 H 0 0 0 0 0 0 1.7888 1.4047 0.8696 H 0 0 0 0 0 0 3.2718 3.1788 0.0829 H 0 0 0 0 0 0 3.6046 5.4467 -0.8542 H 0 0 0 0 0 0 0.8982 7.6062 -1.6229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 M END > ZINC04086044 > 15.3125 > 6.93514e-05 > 1 > ZINC04086044-1264 $$$$ ZINC04108904 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.4622 11.5115 1.5672 C 0 0 0 0 0 0 -1.7603 11.4369 0.9953 C 0 0 0 0 0 0 -2.1780 10.1907 0.8600 N 0 0 0 0 0 0 -1.1758 9.4172 1.3422 N 0 0 0 0 0 0 -0.1217 10.2043 1.7716 C 0 0 0 0 0 0 -1.2875 7.9998 1.3508 C 0 0 0 0 0 0 -2.2874 7.3531 0.5879 C 0 0 0 0 0 0 -2.3964 5.9492 0.5907 C 0 0 0 0 0 0 -1.5065 5.1709 1.3576 C 0 0 0 0 0 0 -0.5108 5.8078 2.1260 C 0 0 0 0 0 0 -0.4020 7.2123 2.1223 C 0 0 0 0 0 0 -1.6236 3.6571 1.3516 C 0 0 0 0 0 0 -1.0532 3.0217 0.0690 C 0 0 2 0 0 0 -1.5360 3.4436 -0.8126 H 0 0 0 0 0 0 -1.2584 1.4981 0.0395 C 0 0 0 0 0 0 -2.3648 0.9827 0.1637 O 0 0 0 0 0 0 -0.1349 0.7951 -0.1276 N 0 0 0 0 0 0 0.9814 1.5063 -0.2112 C 0 0 0 0 0 0 2.0907 1.0037 -0.3551 O 0 0 0 0 0 0 0.7351 3.2267 -0.0877 S 0 0 0 0 0 0 0.1257 12.3893 1.7884 H 0 0 0 0 0 0 -2.4057 12.2422 0.6745 H 0 0 0 0 0 0 0.7827 9.7807 2.1803 H 0 0 0 0 0 0 -2.9771 7.9347 -0.0068 H 0 0 0 0 0 0 -3.1679 5.4757 0.0005 H 0 0 0 0 0 0 0.1753 5.2235 2.7220 H 0 0 0 0 0 0 0.3636 7.6721 2.7272 H 0 0 0 0 0 0 -2.6790 3.3984 1.4555 H 0 0 0 0 0 0 -1.1281 3.2453 2.2322 H 0 0 0 0 0 0 -0.1322 -0.2090 -0.1734 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC04108904 > 13_R_20_15_12_14 > -21.2002 > 9.38148e-05 > 1 > 13_R_20_15_12_14 > 13_R_20_15_12_14 > ZINC04108904-1265 $$$$ ZINC04110368 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4414 1.2275 0.4886 C 0 0 0 0 0 0 1.1720 1.9819 0.1487 C 0 0 0 0 0 0 1.1453 3.3922 0.1915 C 0 0 0 0 0 0 -0.0366 4.1057 -0.1264 C 0 0 0 0 0 0 -1.1960 3.3713 -0.4767 C 0 0 0 0 0 0 -1.1709 1.9639 -0.5205 C 0 0 0 0 0 0 0.0110 1.2691 -0.2103 C 0 0 0 0 0 0 0.0281 -0.0841 -0.2538 F 0 0 0 0 0 0 -0.0744 5.6428 -0.0754 C 0 0 2 0 0 0 -1.2538 6.1694 0.7146 C 0 0 0 0 0 0 -1.5212 6.0171 2.0864 C 0 0 0 0 0 0 -2.7031 6.5979 2.6010 C 0 0 0 0 0 0 -3.5849 7.3138 1.7529 C 0 0 0 0 0 0 -3.3005 7.4645 0.3765 C 0 0 0 0 0 0 -2.1208 6.8766 -0.1102 C 0 0 0 0 0 0 -1.6096 6.8890 -1.4090 N 0 0 0 0 0 0 -0.4386 6.2441 -1.4560 C 0 0 0 0 0 0 0.3087 6.1968 -2.4319 O 0 0 0 0 0 0 1.1462 6.2203 0.3357 O 0 0 0 0 0 0 2.7792 0.6542 -0.3751 H 0 0 0 0 0 0 3.2438 1.9020 0.7876 H 0 0 0 0 0 0 2.2569 0.5320 1.3079 H 0 0 0 0 0 0 2.0411 3.9231 0.4782 H 0 0 0 0 0 0 -2.1164 3.8857 -0.7124 H 0 0 0 0 0 0 -2.0584 1.4113 -0.7903 H 0 0 0 0 0 0 -0.8371 5.4716 2.7205 H 0 0 0 0 0 0 -2.9338 6.4965 3.6520 H 0 0 0 0 0 0 -4.4821 7.7530 2.1648 H 0 0 0 0 0 0 -3.9680 8.0152 -0.2705 H 0 0 0 0 0 0 -2.0203 7.3950 -2.1761 H 0 0 0 0 0 0 1.7079 6.1585 -0.4248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 M END > ZINC04110368 > 9_S_19_17_10_4 > 32.2586 > 0.000109944 > 1 > 9_S_19_17_10_4 > 9_S_19_17_10_4 > ZINC04110368-1266 $$$$ ZINC04111219 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.9158 2.5851 1.9834 C 0 0 0 0 0 0 -1.0500 3.8457 1.2763 N 0 0 0 0 0 0 -0.1228 4.3387 0.5366 C 0 0 0 0 0 0 1.1329 3.6545 0.0654 C 0 0 0 0 0 0 1.2076 2.3098 -0.4143 C 0 0 0 0 0 0 0.0355 1.5961 -0.7771 C 0 0 0 0 0 0 0.0929 0.2610 -1.2134 C 0 0 0 0 0 0 1.3317 -0.3905 -1.3077 C 0 0 0 0 0 0 2.5098 0.3049 -0.9859 C 0 0 0 0 0 0 2.4603 1.6547 -0.5580 C 0 0 0 0 0 0 3.6510 2.3572 -0.2781 C 0 0 0 0 0 0 3.6138 3.7345 0.0192 C 0 0 0 0 0 0 2.3513 4.3809 0.1108 C 0 0 0 0 0 0 2.2510 5.7953 0.2312 C 0 0 0 0 0 0 3.4531 6.5210 0.4210 C 0 0 0 0 0 0 4.7026 5.8861 0.4350 C 0 0 0 0 0 0 4.7787 4.5059 0.2114 C 0 0 0 0 0 0 0.9845 6.4569 0.0692 N 0 0 0 0 0 0 -0.2074 5.7999 0.1282 C 0 0 0 0 0 0 -1.3003 6.3398 -0.0722 O 0 0 0 0 0 0 0.9784 7.9083 -0.1775 C 0 0 0 0 0 0 4.8647 1.7274 -0.3526 O 0 0 0 0 0 0 -1.2949 2.6965 2.9997 H 0 0 0 0 0 0 -1.5128 1.8036 1.5131 H 0 0 0 0 0 0 0.1133 2.2353 2.0781 H 0 0 0 0 0 0 -0.9363 2.0668 -0.7360 H 0 0 0 0 0 0 -0.8161 -0.2604 -1.4779 H 0 0 0 0 0 0 1.3794 -1.4169 -1.6429 H 0 0 0 0 0 0 3.4466 -0.2177 -1.0964 H 0 0 0 0 0 0 3.4392 7.5933 0.5474 H 0 0 0 0 0 0 5.6056 6.4622 0.5774 H 0 0 0 0 0 0 5.7490 4.0315 0.1726 H 0 0 0 0 0 0 1.7346 8.1783 -0.9150 H 0 0 0 0 0 0 0.0333 8.2901 -0.5671 H 0 0 0 0 0 0 1.1869 8.4458 0.7476 H 0 0 0 0 0 0 4.7903 0.8030 -0.5224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04111219 > 88.7127 > 7.6993e-05 > 1 > ZINC04111219-1267 $$$$ ZINC04112102 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.6262 -1.8726 -1.2482 C 0 0 0 0 0 0 5.6375 -1.7102 -0.1096 C 0 0 0 0 0 0 5.8008 -2.4371 1.0864 C 0 0 0 0 0 0 4.8751 -2.2600 2.1306 C 0 0 0 0 0 0 3.6375 -0.6708 0.8489 C 0 0 0 0 0 0 4.5465 -0.8215 -0.2277 C 0 0 0 0 0 0 2.5744 0.1621 0.8271 N 0 0 0 0 0 0 2.2398 1.0298 -0.2888 C 0 0 1 0 0 0 2.1873 0.4282 -1.1980 H 0 0 0 0 0 0 0.9441 1.7322 -0.0341 C 0 0 0 0 0 0 -0.3359 1.2074 0.2294 C 0 0 0 0 0 0 -1.3953 2.1191 0.4405 C 0 0 0 0 0 0 -1.1671 3.5159 0.3861 C 0 0 0 0 0 0 0.1246 4.0211 0.1172 C 0 0 0 0 0 0 1.1595 3.0932 -0.0894 C 0 0 0 0 0 0 2.5720 3.3126 -0.3780 C 0 0 0 0 0 0 3.1465 4.3890 -0.4942 O 0 0 0 0 0 0 3.1639 2.0814 -0.4710 O 0 0 0 0 0 0 7.4027 -1.1090 -1.1885 H 0 0 0 0 0 0 7.1091 -2.8502 -1.2141 H 0 0 0 0 0 0 6.1309 -1.7819 -2.2156 H 0 0 0 0 0 0 6.6302 -3.1241 1.2082 H 0 0 0 0 0 0 4.9361 -2.7841 3.0784 H 0 0 0 0 0 0 4.4412 -0.2563 -1.1435 H 0 0 0 0 0 0 2.1156 0.3987 1.6948 H 0 0 0 0 0 0 -0.5202 0.1426 0.2605 H 0 0 0 0 0 0 -2.3929 1.7516 0.6392 H 0 0 0 0 0 0 -1.9881 4.2017 0.5460 H 0 0 0 0 0 0 0.3131 5.0853 0.0688 H 0 0 0 0 0 0 3.8443 -1.3958 1.9748 N 0 3 0 0 0 0 3.2020 -1.3135 2.7670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC04112102 > 8_R_18_7_10_9 > 43.6749 > 9.20965e-05 > 1 > 8_R_18_7_10_9 > 8_R_18_7_10_9 > ZINC04112102-1268 $$$$ ZINC04117066 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.0652 8.7004 -1.3109 C 0 0 0 0 0 0 -2.2363 7.7119 -0.3060 O 0 0 0 0 0 0 -1.2812 6.7260 -0.1939 C 0 0 0 0 0 0 -1.4901 5.7468 0.7970 C 0 0 0 0 0 0 -0.5674 4.7004 0.9838 C 0 0 0 0 0 0 0.5821 4.6180 0.1718 C 0 0 0 0 0 0 0.8049 5.5969 -0.8166 C 0 0 0 0 0 0 -0.1203 6.6426 -1.0023 C 0 0 0 0 0 0 1.4799 3.6318 0.3485 N 0 0 0 0 0 0 1.4560 2.2612 0.1425 C 0 0 0 0 0 0 2.5215 1.5786 0.3698 N 0 0 0 0 0 0 2.5506 0.1911 0.1708 C 0 0 0 0 0 0 3.7890 -0.4190 0.4678 C 0 0 0 0 0 0 3.9795 -1.8036 0.3196 C 0 0 0 0 0 0 2.9221 -2.6074 -0.1329 C 0 0 0 0 0 0 1.6809 -2.0198 -0.4340 C 0 0 0 0 0 0 1.4718 -0.6260 -0.2902 C 0 0 0 0 0 0 0.1129 -0.1135 -0.6394 C 0 0 0 0 0 0 -0.8128 -0.8241 -1.0369 O 0 0 0 0 0 0 -0.1410 1.6551 -0.4528 S 0 0 0 0 0 0 -1.1527 9.2766 -1.1520 H 0 0 0 0 0 0 -2.0449 8.2569 -2.3074 H 0 0 0 0 0 0 -2.9036 9.3960 -1.2774 H 0 0 0 0 0 0 -2.3704 5.8010 1.4204 H 0 0 0 0 0 0 -0.7494 3.9626 1.7521 H 0 0 0 0 0 0 1.6805 5.5493 -1.4481 H 0 0 0 0 0 0 0.0836 7.3685 -1.7739 H 0 0 0 0 0 0 2.3981 4.0004 0.5451 H 0 0 0 0 0 0 4.6132 0.1862 0.8178 H 0 0 0 0 0 0 4.9366 -2.2462 0.5538 H 0 0 0 0 0 0 3.0608 -3.6727 -0.2492 H 0 0 0 0 0 0 0.8795 -2.6577 -0.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC04117066 > 10.2002 > 9.05831e-05 > 1 > ZINC04117066-1269 $$$$ ZINC04123181 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.1783 4.9131 -2.3388 C 0 0 0 0 0 0 -3.4428 4.9885 -0.9923 C 0 0 0 0 0 0 -4.3398 5.5523 0.1204 C 0 0 0 0 0 0 -2.9081 3.6860 -0.6182 N 0 0 0 0 0 0 -3.6867 2.5626 -0.3575 C 0 0 0 0 0 0 -2.8751 1.5076 -0.0354 C 0 0 0 0 0 0 -1.5235 1.9786 -0.0856 C 0 0 0 0 0 0 -1.5633 3.3561 -0.4595 C 0 0 0 0 0 0 -0.3808 4.1105 -0.6001 C 0 0 0 0 0 0 0.8681 3.5057 -0.3669 C 0 0 0 0 0 0 0.9302 2.1505 0.0068 C 0 0 0 0 0 0 -0.2534 1.3978 0.1461 C 0 0 0 0 0 0 -3.2493 0.1303 0.3380 C 0 0 0 0 0 0 -4.3909 -0.3708 0.8618 C 0 0 0 0 0 0 -5.5955 0.3046 1.3109 C 0 0 0 0 0 0 -5.9007 1.4932 1.3355 O 0 0 0 0 0 0 -6.3724 -0.6873 1.7448 N 0 0 0 0 0 0 -5.8098 -1.8896 1.6370 C 0 0 0 0 0 0 -6.3062 -2.9598 1.9643 O 0 0 0 0 0 0 -4.6045 -1.7100 1.1077 N 0 0 0 0 0 0 -3.5251 4.5216 -3.1195 H 0 0 0 0 0 0 -5.0557 4.2683 -2.2852 H 0 0 0 0 0 0 -4.5141 5.9004 -2.6569 H 0 0 0 0 0 0 -2.6050 5.6747 -1.1148 H 0 0 0 0 0 0 -3.7991 5.6109 1.0657 H 0 0 0 0 0 0 -4.6831 6.5578 -0.1239 H 0 0 0 0 0 0 -5.2225 4.9330 0.2834 H 0 0 0 0 0 0 -4.7617 2.6258 -0.4374 H 0 0 0 0 0 0 -0.4271 5.1500 -0.8836 H 0 0 0 0 0 0 1.7777 4.0808 -0.4723 H 0 0 0 0 0 0 1.8901 1.6870 0.1886 H 0 0 0 0 0 0 -0.1918 0.3605 0.4360 H 0 0 0 0 0 0 -2.4836 -0.5917 0.0969 H 0 0 0 0 0 0 -7.2904 -0.5420 2.1273 H 0 0 0 0 0 0 -3.9394 -2.4385 0.9061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC04123181 > 1.738 > 7.00767e-05 > 1 > ZINC04123181-1270 $$$$ ZINC04123309 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.4612 1.4379 0.0866 C 0 0 0 0 0 0 -2.4618 0.0333 0.1095 C 0 0 0 0 0 0 -1.2453 -0.6689 0.0270 C 0 0 0 0 0 0 -0.0128 0.0222 -0.0770 C 0 0 0 0 0 0 -0.0140 1.4370 -0.0995 C 0 0 0 0 0 0 -1.2438 2.1350 -0.0184 C 0 0 0 0 0 0 1.2496 2.2091 -0.2129 C 0 0 0 0 0 0 1.2239 3.4377 -0.3287 O 0 0 0 0 0 0 2.5419 1.4407 -0.1611 C 0 0 0 0 0 0 3.7795 2.1499 -0.1325 C 0 0 0 0 0 0 4.9984 1.4609 -0.0805 C 0 0 0 0 0 0 5.0287 0.0630 -0.0577 C 0 0 0 0 0 0 3.8147 -0.6761 -0.0781 C 0 0 0 0 0 0 2.5543 0.0066 -0.1367 C 0 0 0 0 0 0 1.2516 -0.7607 -0.1695 C 0 0 0 0 0 0 1.1962 -1.9903 -0.2597 O 0 0 0 0 0 0 3.9144 -2.0285 -0.0328 N 0 0 0 0 0 0 5.1417 -2.7577 0.2651 C 0 0 0 0 0 0 6.3846 -1.9909 -0.2212 C 0 0 0 0 0 0 6.2297 -0.5560 -0.0253 N 0 0 0 0 0 0 3.8707 3.5165 -0.1534 O 0 0 0 0 0 0 -3.3937 1.9811 0.1484 H 0 0 0 0 0 0 -3.3948 -0.5069 0.1887 H 0 0 0 0 0 0 -1.2671 -1.7504 0.0440 H 0 0 0 0 0 0 -1.2622 3.2166 -0.0360 H 0 0 0 0 0 0 5.9211 2.0220 -0.0628 H 0 0 0 0 0 0 3.0526 -2.5633 -0.0890 H 0 0 0 0 0 0 5.1970 -2.8902 1.3466 H 0 0 0 0 0 0 5.1082 -3.7553 -0.1749 H 0 0 0 0 0 0 7.2819 -2.3500 0.2844 H 0 0 0 0 0 0 6.5280 -2.1689 -1.2879 H 0 0 0 0 0 0 7.0637 0.0098 -0.0478 H 0 0 0 0 0 0 3.0241 3.9491 -0.2283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC04123309 > 64.8145 > 0.000114588 > 1 > ZINC04123309-1271 $$$$ ZINC04126484 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 2.3983 -4.2011 -0.0583 C 0 0 0 0 0 0 2.4466 -2.6885 -0.0610 C 0 0 0 0 0 0 3.6666 -2.0065 -0.0524 C 0 0 0 0 0 0 3.7099 -0.5940 -0.0503 C 0 0 0 0 0 0 2.4447 0.0560 -0.0579 C 0 0 0 0 0 0 2.4177 1.4796 -0.0476 C 0 0 0 0 0 0 1.1529 2.1140 -0.0510 C 0 0 0 0 0 0 -0.0433 1.3872 -0.0671 C 0 0 0 0 0 0 0.0056 -0.0116 -0.0812 C 0 0 0 0 0 0 1.2404 -0.7066 -0.0738 C 0 0 0 0 0 0 1.2706 -2.0586 -0.0649 N 0 0 0 0 0 0 -1.1400 -0.7178 -0.0991 N 0 0 0 0 0 0 3.6493 2.3152 -0.0318 C 0 0 0 0 0 0 3.5905 3.5463 -0.0193 O 0 0 0 0 0 0 4.9480 1.5908 -0.0301 C 0 0 0 0 0 0 4.9808 0.1729 -0.0393 C 0 0 0 0 0 0 6.2487 -0.4627 -0.0381 C 0 0 0 0 0 0 7.4429 0.2823 -0.0274 C 0 0 0 0 0 0 7.3958 1.6853 -0.0178 C 0 0 0 0 0 0 6.1504 2.3364 -0.0193 C 0 0 0 0 0 0 2.5845 -4.5805 0.9463 H 0 0 0 0 0 0 1.4236 -4.5650 -0.3858 H 0 0 0 0 0 0 3.1528 -4.6108 -0.7297 H 0 0 0 0 0 0 4.5682 -2.5967 -0.0458 H 0 0 0 0 0 0 1.0986 3.1953 -0.0457 H 0 0 0 0 0 0 -0.9901 1.9078 -0.0801 H 0 0 0 0 0 0 -1.8925 -0.4091 0.4958 H 0 0 0 0 0 0 -0.9365 -1.7108 -0.0149 H 0 0 0 0 0 0 6.3377 -1.5363 -0.0460 H 0 0 0 0 0 0 8.3969 -0.2252 -0.0270 H 0 0 0 0 0 0 8.3104 2.2613 -0.0098 H 0 0 0 0 0 0 6.1209 3.4176 -0.0123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04126484 > 1.3675 > 0.000108803 > 1 > ZINC04126484-1272 $$$$ ZINC04132256 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.0101 6.4489 3.2302 C 0 0 0 0 0 0 1.9903 6.7829 1.8676 C 0 0 0 0 0 0 1.6926 5.7840 0.9082 C 0 0 0 0 0 0 1.6485 6.0786 -0.4818 C 0 0 0 0 0 0 1.2898 5.0687 -1.3938 C 0 0 0 0 0 0 1.0085 3.7713 -0.9471 C 0 0 0 0 0 0 1.0782 3.4503 0.4227 C 0 0 0 0 0 0 1.4123 4.4657 1.3750 C 0 0 0 0 0 0 1.4342 4.1768 2.7004 N 0 0 0 0 0 0 1.7270 5.1283 3.5975 C 0 0 0 0 0 0 0.8115 2.1631 0.7720 N 0 0 0 0 0 0 -0.3931 1.4569 0.3359 C 0 0 0 0 0 0 -0.0382 0.1382 -0.3698 C 0 0 0 0 0 0 0.8384 -0.7439 0.5315 C 0 0 0 0 0 0 2.0803 0.0409 0.9813 C 0 0 1 0 0 0 2.7108 0.2549 0.1166 H 0 0 0 0 0 0 1.6810 1.3714 1.6477 C 0 0 0 0 0 0 2.8206 -0.7419 1.8909 O 0 0 0 0 0 0 1.9591 7.4124 -1.0203 N 0 3 0 0 0 0 1.1704 7.8896 -1.8279 O 0 0 0 0 0 0 3.0026 7.9529 -0.6716 O 0 5 0 0 0 0 2.2361 7.1895 3.9849 H 0 0 0 0 0 0 2.1965 7.8061 1.5926 H 0 0 0 0 0 0 1.2440 5.2968 -2.4501 H 0 0 0 0 0 0 0.7571 3.0086 -1.6694 H 0 0 0 0 0 0 1.7300 4.8288 4.6357 H 0 0 0 0 0 0 -1.0017 2.0833 -0.3178 H 0 0 0 0 0 0 -1.0087 1.2521 1.2136 H 0 0 0 0 0 0 -0.9497 -0.3948 -0.6416 H 0 0 0 0 0 0 0.4877 0.3514 -1.3010 H 0 0 0 0 0 0 0.2616 -1.0526 1.4047 H 0 0 0 0 0 0 1.1250 -1.6528 0.0024 H 0 0 0 0 0 0 1.1581 1.1841 2.5870 H 0 0 0 0 0 0 2.5838 1.9282 1.9020 H 0 0 0 0 0 0 3.1417 -1.5071 1.4399 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04132256 > 15_S_18_17_14_16 > 6.12697 > 9.65739e-05 > 1 > 15_S_18_17_14_16 > 15_S_18_17_14_16 > ZINC04132256-1273 $$$$ ZINC04184975 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.5337 7.8386 -2.2719 C 0 0 0 0 0 0 -0.8559 7.4609 -0.9520 C 0 0 0 0 0 0 -0.6590 6.0583 -0.9143 O 0 0 0 0 0 0 -0.0707 5.5016 0.1619 C 0 0 0 0 0 0 0.2960 6.1436 1.1458 O 0 0 0 0 0 0 0.0385 4.0244 0.0351 C 0 0 0 0 0 0 -1.0861 3.3218 -0.4644 C 0 0 0 0 0 0 -1.0928 1.9155 -0.5461 C 0 0 0 0 0 0 0.0262 1.1772 -0.1211 C 0 0 0 0 0 0 1.1603 1.8620 0.3650 C 0 0 0 0 0 0 1.1848 3.2734 0.4217 C 0 0 0 0 0 0 2.5261 3.6744 0.8968 C 0 0 0 0 0 0 3.1400 4.9366 1.0586 C 0 0 0 0 0 0 4.4683 5.0066 1.5322 C 0 0 0 0 0 0 5.1892 3.8295 1.8292 C 0 0 0 0 0 0 4.5891 2.5679 1.6419 C 0 0 0 0 0 0 3.2635 2.5137 1.1696 C 0 0 0 0 0 0 2.4576 1.3258 0.8647 C 0 0 0 0 0 0 2.8893 0.1348 1.0323 N 0 0 0 0 0 0 1.9128 -0.8406 0.6746 O 0 0 0 0 0 0 -1.6977 8.9146 -2.3294 H 0 0 0 0 0 0 -0.9199 7.5476 -3.1247 H 0 0 0 0 0 0 -2.5016 7.3467 -2.3703 H 0 0 0 0 0 0 -1.4747 7.7710 -0.1085 H 0 0 0 0 0 0 0.1036 7.9722 -0.8613 H 0 0 0 0 0 0 -1.9705 3.8628 -0.7711 H 0 0 0 0 0 0 -1.9647 1.4001 -0.9225 H 0 0 0 0 0 0 -0.0033 0.1012 -0.1821 H 0 0 0 0 0 0 2.6325 5.8557 0.8212 H 0 0 0 0 0 0 4.9382 5.9706 1.6640 H 0 0 0 0 0 0 6.2058 3.8946 2.1895 H 0 0 0 0 0 0 5.1335 1.6574 1.8476 H 0 0 0 0 0 0 2.3634 -1.6515 0.8648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC04184975 > 58.2749 > 9.0651e-05 > 1 > ZINC04184975-1274 $$$$ ZINC04187478 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.3803 2.7228 3.4288 C 0 0 0 0 0 0 0.4665 2.3484 2.0237 N 0 0 0 0 0 0 1.5644 2.3864 1.2575 C 0 0 0 0 0 0 2.8008 2.9899 1.5448 C 0 0 0 0 0 0 3.8319 2.8999 0.5825 C 0 0 0 0 0 0 3.6345 2.2143 -0.6474 C 0 0 0 0 0 0 2.3779 1.6111 -0.9078 C 0 0 0 0 0 0 1.3623 1.7152 0.0604 C 0 0 0 0 0 0 -0.0320 1.1502 -0.0022 C 0 0 1 0 0 0 0.0696 0.0647 0.0291 H 0 0 0 0 0 0 -0.6352 1.6368 1.3578 C 0 0 2 0 0 0 -0.8776 0.7506 1.9465 H 0 0 0 0 0 0 -1.9065 2.5138 1.2509 C 0 0 0 0 0 0 -2.5888 2.5633 2.4916 O 0 0 0 0 0 0 -0.7981 1.5315 -1.2688 C 0 0 0 0 0 0 -0.7105 2.8356 -1.8078 C 0 0 0 0 0 0 -1.4267 3.1740 -2.9719 C 0 0 0 0 0 0 -2.2357 2.2119 -3.6055 C 0 0 0 0 0 0 -2.3280 0.9114 -3.0742 C 0 0 0 0 0 0 -1.6116 0.5722 -1.9100 C 0 0 0 0 0 0 4.7239 2.1304 -1.6422 N 0 3 0 0 0 0 4.5130 1.5142 -2.6820 O 0 0 0 0 0 0 5.7894 2.6803 -1.3817 O 0 5 0 0 0 0 0.1491 3.7839 3.5240 H 0 0 0 0 0 0 -0.4040 2.1596 3.9361 H 0 0 0 0 0 0 1.3181 2.5244 3.9483 H 0 0 0 0 0 0 2.9612 3.5142 2.4750 H 0 0 0 0 0 0 4.7853 3.3626 0.7920 H 0 0 0 0 0 0 2.1943 1.0846 -1.8333 H 0 0 0 0 0 0 -1.6603 3.5201 0.9094 H 0 0 0 0 0 0 -2.6089 2.0910 0.5319 H 0 0 0 0 0 0 -3.3011 3.1797 2.4173 H 0 0 0 0 0 0 -0.0938 3.5823 -1.3271 H 0 0 0 0 0 0 -1.3540 4.1720 -3.3797 H 0 0 0 0 0 0 -2.7840 2.4709 -4.4999 H 0 0 0 0 0 0 -2.9483 0.1727 -3.5614 H 0 0 0 0 0 0 -1.6917 -0.4292 -1.5118 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 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 21 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 9 11 1 0 0 0 9 15 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 20 2 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 17 34 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 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04187478 > 9_S_11_8_15_10 > 11_R_2_13_9_12 > 40.866 > 9.75459e-05 > 1 > 9_S_11_8_15_10 > 11_R_2_13_9_12 > 9_S_11_8_15_10 > 11_R_2_13_9_12 > ZINC04187478-1275 $$$$ ZINC04196590 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -5.0701 3.1056 0.1939 C 0 0 0 0 0 0 -4.0080 3.7703 -0.6667 C 0 0 0 0 0 0 -2.9300 3.1111 -1.1483 C 0 0 0 0 0 0 -2.5136 1.6495 -1.0206 C 0 0 1 0 0 0 -3.2011 0.9890 -0.4950 H 0 0 0 0 0 0 -2.3618 1.4384 -2.5209 C 0 0 0 0 0 0 -2.0077 2.6080 -3.0852 C 0 0 0 0 0 0 -1.7673 3.6270 -1.9789 C 0 0 2 0 0 0 -1.7533 4.6756 -2.2764 H 0 0 0 0 0 0 -0.5284 3.0182 -1.2591 C 0 0 2 0 0 0 0.0741 2.4960 -2.0112 H 0 0 0 0 0 0 -1.2168 2.0666 -0.2879 C 0 0 2 0 0 0 -1.5763 2.5713 0.6214 H 0 0 0 0 0 0 0.0103 1.4034 0.2934 C 0 0 0 0 0 0 0.1040 0.2470 0.6911 O 0 0 0 0 0 0 0.9070 2.4015 0.4091 N 0 0 0 0 0 0 0.5420 3.4935 -0.2932 C 0 0 0 0 0 0 1.0395 4.6139 -0.2550 O 0 0 0 0 0 0 -4.1571 5.2269 -0.8295 C 0 0 0 0 0 0 -3.1443 6.1095 -0.3916 C 0 0 0 0 0 0 -3.2926 7.5016 -0.5449 C 0 0 0 0 0 0 -4.4593 8.0247 -1.1336 C 0 0 0 0 0 0 -5.4765 7.1536 -1.5676 C 0 0 0 0 0 0 -5.3256 5.7613 -1.4143 C 0 0 0 0 0 0 -5.0644 3.5438 1.1922 H 0 0 0 0 0 0 -6.0605 3.2564 -0.2349 H 0 0 0 0 0 0 -4.9237 2.0333 0.3010 H 0 0 0 0 0 0 -2.5512 0.5002 -3.0227 H 0 0 0 0 0 0 -1.8261 2.7980 -4.1335 H 0 0 0 0 0 0 1.7403 2.3447 0.9682 H 0 0 0 0 0 0 -2.2457 5.7197 0.0652 H 0 0 0 0 0 0 -2.5101 8.1670 -0.2094 H 0 0 0 0 0 0 -4.5739 9.0927 -1.2514 H 0 0 0 0 0 0 -6.3730 7.5526 -2.0196 H 0 0 0 0 0 0 -6.1098 5.1016 -1.7557 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 19 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 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 1 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 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 17 18 2 0 0 0 19 24 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 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC04196590 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_17_12_8_11 > 12_R_14_10_4_13 > 102.05 > 6.59741e-05 > 1 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_17_12_8_11 > 12_R_14_10_4_13 > 4_S_3_12_6_5 > 8_R_3_10_7_9 > 10_R_17_12_8_11 > 12_R_14_10_4_13 > ZINC04196590-1276 $$$$ ZINC04234587 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4814 -6.9122 1.5004 C 0 0 0 0 0 0 1.3024 -6.4100 0.0638 C 0 0 0 0 0 0 1.2243 -4.8971 -0.0026 C 0 0 0 0 0 0 2.3987 -4.1328 -0.1551 C 0 0 0 0 0 0 2.3264 -2.7278 -0.2157 C 0 0 0 0 0 0 1.0768 -2.0719 -0.1307 C 0 0 0 0 0 0 -0.0969 -2.8431 0.0327 C 0 0 0 0 0 0 -0.0230 -4.2478 0.0931 C 0 0 0 0 0 0 1.0267 -0.6497 -0.1499 N 0 0 0 0 0 0 0.1946 0.0661 -0.9577 C 0 0 0 0 0 0 -0.5965 -0.4546 -1.7439 O 0 0 0 0 0 0 0.2768 1.5687 -0.8633 C 0 0 0 0 0 0 -0.5582 2.3812 -1.6653 C 0 0 0 0 0 0 -0.4827 3.7849 -1.5820 C 0 0 0 0 0 0 0.4285 4.3890 -0.6963 C 0 0 0 0 0 0 1.2641 3.5887 0.1059 C 0 0 0 0 0 0 1.1929 2.1796 0.0267 C 0 0 0 0 0 0 2.0807 1.3257 0.8827 C 0 0 0 0 0 0 2.8852 1.8101 1.6724 O 0 0 0 0 0 0 1.9442 -0.0003 0.7383 N 0 0 0 0 0 0 2.4669 -0.6652 1.2844 H 0 0 0 0 0 0 0.6479 -6.6026 2.1315 H 0 0 0 0 0 0 1.5347 -8.0006 1.5290 H 0 0 0 0 0 0 2.3983 -6.5215 1.9425 H 0 0 0 0 0 0 0.3970 -6.8370 -0.3697 H 0 0 0 0 0 0 2.1294 -6.7562 -0.5577 H 0 0 0 0 0 0 3.3590 -4.6229 -0.2281 H 0 0 0 0 0 0 3.2373 -2.1612 -0.3441 H 0 0 0 0 0 0 -1.0618 -2.3619 0.1096 H 0 0 0 0 0 0 -0.9291 -4.8241 0.2139 H 0 0 0 0 0 0 -1.2613 1.9267 -2.3500 H 0 0 0 0 0 0 -1.1246 4.3975 -2.1989 H 0 0 0 0 0 0 0.4874 5.4661 -0.6315 H 0 0 0 0 0 0 1.9623 4.0585 0.7853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04234587 > 24.4767 > 6.46814e-05 > 1 > ZINC04234587-1277 $$$$ ZINC04234589 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.9070 4.7064 1.0652 C 0 0 0 0 0 0 -2.5364 3.9228 -0.2030 C 0 0 0 0 0 0 -2.4987 4.8340 -1.4404 C 0 0 0 0 0 0 -1.2211 3.1595 -0.0198 C 0 0 0 0 0 0 -0.0179 3.8924 0.0998 C 0 0 0 0 0 0 1.2180 3.2355 0.2467 C 0 0 0 0 0 0 1.2681 1.8310 0.2794 C 0 0 0 0 0 0 0.0800 1.0861 0.1718 C 0 0 0 0 0 0 -1.1632 1.7386 0.0192 C 0 0 0 0 0 0 -2.3374 0.9469 -0.0148 N 0 0 0 0 0 0 -2.7060 0.2149 -1.0996 C 0 0 0 0 0 0 -2.0417 0.1660 -2.1342 O 0 0 0 0 0 0 -3.9985 -0.5528 -0.9903 C 0 0 0 0 0 0 -4.4597 -1.3325 -2.0760 C 0 0 0 0 0 0 -5.6687 -2.0480 -1.9783 C 0 0 0 0 0 0 -6.4269 -1.9898 -0.7943 C 0 0 0 0 0 0 -5.9757 -1.2160 0.2921 C 0 0 0 0 0 0 -4.7633 -0.4960 0.2006 C 0 0 0 0 0 0 -4.2801 0.3275 1.3591 C 0 0 0 0 0 0 -4.9126 0.4109 2.4072 O 0 0 0 0 0 0 -3.1146 0.9665 1.1844 N 0 0 0 0 0 0 -2.6891 1.5420 1.8927 H 0 0 0 0 0 0 -2.1599 5.4638 1.3038 H 0 0 0 0 0 0 -3.8646 5.2143 0.9467 H 0 0 0 0 0 0 -2.9935 4.0434 1.9262 H 0 0 0 0 0 0 -3.3467 3.2191 -0.3868 H 0 0 0 0 0 0 -3.4632 5.3166 -1.6009 H 0 0 0 0 0 0 -1.7510 5.6217 -1.3502 H 0 0 0 0 0 0 -2.2682 4.2590 -2.3383 H 0 0 0 0 0 0 -0.0351 4.9720 0.0750 H 0 0 0 0 0 0 2.1290 3.8108 0.3307 H 0 0 0 0 0 0 2.2163 1.3247 0.3891 H 0 0 0 0 0 0 0.1259 0.0069 0.2050 H 0 0 0 0 0 0 -3.8841 -1.3827 -2.9904 H 0 0 0 0 0 0 -6.0136 -2.6414 -2.8129 H 0 0 0 0 0 0 -7.3547 -2.5385 -0.7183 H 0 0 0 0 0 0 -6.5624 -1.1757 1.1998 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 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 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 21 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 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 > ZINC04234589 > 27.1518 > 6.22995e-05 > 1 > ZINC04234589-1278 $$$$ ZINC04251135 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.5764 2.0725 -1.8496 C 0 0 0 0 0 0 -0.3992 2.2911 -0.4274 N 0 0 0 0 0 0 -1.1732 1.7497 0.5917 C 0 0 0 0 0 0 -0.6519 2.2211 1.7717 C 0 0 0 0 0 0 0.4328 3.0458 1.4944 N 0 0 0 0 0 0 0.5368 3.0507 0.1704 C 0 0 0 0 0 0 1.7543 3.9420 -0.7402 S 0 0 0 0 0 0 2.6466 4.7134 0.6566 C 0 0 0 0 0 0 3.8257 5.6073 0.3122 C 0 0 0 0 0 0 4.0554 5.7068 -1.0611 N 0 0 0 0 0 0 3.4515 5.2027 -1.6910 H 0 0 0 0 0 0 5.0436 6.4425 -1.5855 C 0 0 0 0 0 0 5.2350 6.5215 -2.7976 O 0 0 0 0 0 0 5.9019 7.1648 -0.5859 C 0 0 0 0 0 0 6.9809 7.9777 -0.9922 C 0 0 0 0 0 0 7.7638 8.6396 -0.0264 C 0 0 0 0 0 0 7.4680 8.4887 1.3425 C 0 0 0 0 0 0 6.3907 7.6772 1.7496 C 0 0 0 0 0 0 5.6001 7.0098 0.7919 C 0 0 0 0 0 0 4.5304 6.2056 1.2241 N 0 0 0 0 0 0 0.3247 1.6221 -2.2669 H 0 0 0 0 0 0 -1.4212 1.4076 -2.0292 H 0 0 0 0 0 0 -0.7623 3.0248 -2.3472 H 0 0 0 0 0 0 -2.0089 1.0914 0.4050 H 0 0 0 0 0 0 -0.9691 2.0334 2.7878 H 0 0 0 0 0 0 1.9344 5.3011 1.2371 H 0 0 0 0 0 0 3.0036 3.9213 1.3161 H 0 0 0 0 0 0 7.2058 8.0918 -2.0434 H 0 0 0 0 0 0 8.5906 9.2625 -0.3363 H 0 0 0 0 0 0 8.0684 8.9963 2.0832 H 0 0 0 0 0 0 6.1716 7.5676 2.8021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC04251135 > -31.8143 > 0.000118193 > 1 > ZINC04251135-1279 $$$$ ZINC04251135 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.6600 4.2895 -2.1256 C 0 0 0 0 0 0 1.1152 3.9505 -0.8074 N 0 0 0 0 0 0 0.1479 4.6317 -0.1100 C 0 0 0 0 0 0 -0.0352 3.9580 1.0737 C 0 0 0 0 0 0 1.5275 2.8976 -0.0837 C 0 0 0 0 0 0 2.7843 1.7322 -0.5173 S 0 0 0 0 0 0 4.2847 2.2508 0.3768 C 0 0 0 0 0 0 4.5383 3.7429 0.3129 C 0 0 0 0 0 0 5.4707 4.0987 -0.6608 N 0 0 0 0 0 0 5.9588 3.3962 -1.1935 H 0 0 0 0 0 0 5.7471 5.3749 -0.9630 C 0 0 0 0 0 0 6.5366 5.6781 -1.8510 O 0 0 0 0 0 0 4.9978 6.4014 -0.1604 C 0 0 0 0 0 0 5.1910 7.7825 -0.3700 C 0 0 0 0 0 0 4.4766 8.7165 0.4047 C 0 0 0 0 0 0 3.5725 8.2708 1.3882 C 0 0 0 0 0 0 3.3760 6.8917 1.5979 C 0 0 0 0 0 0 4.0836 5.9478 0.8254 C 0 0 0 0 0 0 3.8579 4.5777 1.0393 N 0 0 0 0 0 0 1.6528 3.4054 -2.7649 H 0 0 0 0 0 0 1.0526 5.0685 -2.5877 H 0 0 0 0 0 0 2.6821 4.6526 -2.0128 H 0 0 0 0 0 0 -0.3257 5.5281 -0.4942 H 0 0 0 0 0 0 -0.6995 4.1586 1.9062 H 0 0 0 0 0 0 4.1947 1.9554 1.4229 H 0 0 0 0 0 0 5.1368 1.6978 -0.0218 H 0 0 0 0 0 0 5.8920 8.1257 -1.1193 H 0 0 0 0 0 0 4.6306 9.7756 0.2498 H 0 0 0 0 0 0 3.0361 8.9921 1.9884 H 0 0 0 0 0 0 2.6872 6.5668 2.3639 H 0 0 0 0 0 0 0.8291 2.8925 1.0539 N 0 3 0 0 0 0 0.9347 2.2013 1.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 31 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04251135 > -0.636249 > 0.000145087 > 1 > ZINC04251135-1280 $$$$ ZINC04251135 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.6200 3.2838 0.5275 C 0 0 0 0 0 0 -0.2252 2.8411 0.6122 N 0 0 0 0 0 0 0.2580 1.7307 1.2625 C 0 0 0 0 0 0 1.6193 1.7250 1.0760 C 0 0 0 0 0 0 0.7908 3.5018 0.0361 C 0 0 0 0 0 0 0.6692 4.9967 -0.9054 S 0 0 0 0 0 0 2.1525 5.1301 -1.9493 C 0 0 0 0 0 0 3.4332 5.4043 -1.1855 C 0 0 0 0 0 0 4.0541 4.4222 -0.6003 N 0 0 0 0 0 0 3.2916 7.4648 -1.6112 H 0 0 0 0 0 0 5.2280 4.7241 0.1076 C 0 0 0 0 0 0 5.8675 3.8618 0.7063 O 0 0 0 0 0 0 5.6967 6.1656 0.1523 C 0 0 0 0 0 0 6.8708 6.5475 0.8370 C 0 0 0 0 0 0 7.2659 7.9002 0.8549 C 0 0 0 0 0 0 6.4924 8.8738 0.1916 C 0 0 0 0 0 0 5.3195 8.5020 -0.4944 C 0 0 0 0 0 0 4.9259 7.1487 -0.5117 C 0 0 0 0 0 0 3.8192 6.7352 -1.1505 N 0 0 0 0 0 0 -1.9266 3.3188 -0.5191 H 0 0 0 0 0 0 -2.2644 2.5902 1.0686 H 0 0 0 0 0 0 -1.7120 4.2783 0.9669 H 0 0 0 0 0 0 -0.3835 1.0433 1.8016 H 0 0 0 0 0 0 2.3836 1.0386 1.4215 H 0 0 0 0 0 0 2.2641 4.2097 -2.5247 H 0 0 0 0 0 0 1.9834 5.9190 -2.6837 H 0 0 0 0 0 0 7.4742 5.8104 1.3481 H 0 0 0 0 0 0 8.1662 8.1921 1.3777 H 0 0 0 0 0 0 6.8031 9.9089 0.2087 H 0 0 0 0 0 0 4.7413 9.2629 -0.9987 H 0 0 0 0 0 0 1.9081 2.8295 0.3183 N 0 3 0 0 0 0 2.8393 3.1416 0.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 31 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04251135 > 0.353645 > 0.000144023 > 1 > ZINC04251135-1281 $$$$ ZINC04258379 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0502 9.0616 2.4117 C 0 0 0 0 0 0 0.5502 8.7410 1.0355 C 0 0 0 0 0 0 -0.0689 7.9948 -0.0007 C 0 0 0 0 0 0 0.8144 8.0109 -1.0413 C 0 0 0 0 0 0 1.9168 8.7082 -0.6677 O 0 0 0 0 0 0 1.7387 9.1653 0.6466 N 0 0 0 0 0 0 0.8033 7.4435 -2.4186 C 0 0 0 0 0 0 -1.3919 7.3531 0.0464 C 0 0 0 0 0 0 -2.5649 8.1016 0.2381 C 0 0 0 0 0 0 -3.7791 7.5390 0.2836 N 0 0 0 0 0 0 -3.8261 6.2236 0.1301 C 0 0 0 0 0 0 -2.7944 5.4125 -0.0546 N 0 0 0 0 0 0 -1.5801 5.9700 -0.0908 C 0 0 0 0 0 0 -0.5029 5.1790 -0.2400 N 0 0 0 0 0 0 -0.2550 3.8558 -0.2901 C 0 0 0 0 0 0 -1.1321 2.9528 -0.9311 C 0 0 0 0 0 0 -0.8270 1.5789 -0.9837 C 0 0 0 0 0 0 0.3609 1.0970 -0.4020 C 0 0 0 0 0 0 1.2437 1.9927 0.2307 C 0 0 0 0 0 0 0.9381 3.3667 0.2835 C 0 0 0 0 0 0 0.8758 9.2162 3.1068 H 0 0 0 0 0 0 -0.5530 9.9689 2.4035 H 0 0 0 0 0 0 -0.5645 8.2518 2.8040 H 0 0 0 0 0 0 1.2737 8.1292 -3.1230 H 0 0 0 0 0 0 1.3453 6.4987 -2.4493 H 0 0 0 0 0 0 -0.2169 7.2592 -2.7546 H 0 0 0 0 0 0 -2.5255 9.1745 0.3576 H 0 0 0 0 0 0 -4.8036 5.7662 0.1616 H 0 0 0 0 0 0 0.3222 5.7323 -0.0723 H 0 0 0 0 0 0 -2.0456 3.3060 -1.3868 H 0 0 0 0 0 0 -1.5072 0.8966 -1.4718 H 0 0 0 0 0 0 0.5943 0.0425 -0.4419 H 0 0 0 0 0 0 2.1565 1.6262 0.6770 H 0 0 0 0 0 0 1.6284 4.0370 0.7745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04258379 > -128.251 > 7.16485e-05 > 1 > ZINC04258379-1282 $$$$ ZINC04258460 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.0620 3.3813 -1.3751 C 0 0 0 0 0 0 -5.5864 4.1643 -0.2062 C 0 0 0 0 0 0 -4.9805 5.2213 0.5342 C 0 0 0 0 0 0 -5.9073 5.5567 1.4831 C 0 0 0 0 0 0 -6.9985 4.7583 1.3469 O 0 0 0 0 0 0 -6.7872 3.8796 0.2769 N 0 0 0 0 0 0 -5.9693 6.5735 2.5725 C 0 0 0 0 0 0 -3.6445 5.8141 0.3227 C 0 0 0 0 0 0 -2.8500 6.3068 1.3732 C 0 0 0 0 0 0 -1.6070 6.8479 1.0298 C 0 0 0 0 0 0 -1.1968 6.9025 -0.2407 N 0 0 0 0 0 0 -2.0169 6.4158 -1.1600 C 0 0 0 0 0 0 -3.2092 5.8725 -0.9462 N 0 0 0 0 0 0 -0.8063 7.3332 1.9961 N 0 0 0 0 0 0 0.3739 7.9846 2.0335 C 0 0 0 0 0 0 0.5586 9.0061 2.9900 C 0 0 0 0 0 0 1.7863 9.6919 3.0738 C 0 0 0 0 0 0 2.8427 9.3571 2.2056 C 0 0 0 0 0 0 2.6690 8.3337 1.2548 C 0 0 0 0 0 0 1.4415 7.6483 1.1714 C 0 0 0 0 0 0 -4.0448 3.0381 -1.1893 H 0 0 0 0 0 0 -5.6770 2.5051 -1.5815 H 0 0 0 0 0 0 -5.0449 3.9968 -2.2742 H 0 0 0 0 0 0 -5.4738 7.4968 2.2727 H 0 0 0 0 0 0 -7.0040 6.8141 2.8175 H 0 0 0 0 0 0 -5.4878 6.2004 3.4759 H 0 0 0 0 0 0 -3.1802 6.2461 2.3971 H 0 0 0 0 0 0 -1.6797 6.4587 -2.1848 H 0 0 0 0 0 0 -1.2752 7.3551 2.8839 H 0 0 0 0 0 0 -0.2395 9.2810 3.6636 H 0 0 0 0 0 0 1.9169 10.4765 3.8045 H 0 0 0 0 0 0 3.7844 9.8834 2.2683 H 0 0 0 0 0 0 3.4761 8.0712 0.5867 H 0 0 0 0 0 0 1.3262 6.8626 0.4390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04258460 > -101.776 > 0.000111235 > 1 > ZINC04258460-1283 $$$$ ZINC04268602 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -9.8195 2.3450 0.1109 C 0 0 0 0 0 0 -8.6207 3.1001 0.1028 O 0 0 0 0 0 0 -7.4474 2.4552 0.0874 C 0 0 0 0 0 0 -7.3135 1.2305 0.0793 O 0 0 0 0 0 0 -6.2631 3.4197 0.0806 C 0 0 0 0 0 0 -4.6535 2.5690 0.0600 S 0 0 0 0 0 0 -3.6244 3.9950 0.0573 C 0 0 0 0 0 0 -4.0056 5.2872 0.0677 N 0 0 0 0 0 0 -2.8280 6.0916 0.0603 N 0 0 0 0 0 0 -1.8265 5.2503 0.0461 C 0 0 0 0 0 0 -2.3017 4.0009 0.0442 N 0 0 0 0 0 0 -1.2973 3.1028 0.0297 C 0 0 0 0 0 0 -1.2635 1.7120 0.0221 C 0 0 0 0 0 0 0.0224 1.1300 0.0064 C 0 0 0 0 0 0 1.1929 1.9216 -0.0010 C 0 0 0 0 0 0 1.1363 3.3330 0.0069 C 0 0 0 0 0 0 -0.1339 3.8999 0.0224 C 0 0 0 0 0 0 -0.4831 5.2270 0.0327 N 0 0 0 0 0 0 0.1772 5.9880 0.0301 H 0 0 0 0 0 0 -9.8884 1.7159 -0.7776 H 0 0 0 0 0 0 -9.8703 1.7062 0.9937 H 0 0 0 0 0 0 -10.6804 3.0132 0.1234 H 0 0 0 0 0 0 -6.3217 4.0569 0.9630 H 0 0 0 0 0 0 -6.3393 4.0661 -0.7938 H 0 0 0 0 0 0 -2.1578 1.1059 0.0278 H 0 0 0 0 0 0 0.1120 0.0530 -0.0001 H 0 0 0 0 0 0 2.1575 1.4344 -0.0130 H 0 0 0 0 0 0 2.0375 3.9287 0.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04268602 > 9.01923 > 9.58046e-05 > 1 > ZINC04268602-1284 $$$$ ZINC04268642 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 6.8154 3.2368 1.7864 C 0 0 0 0 0 0 5.9493 3.4538 0.6910 C 0 0 0 0 0 0 4.8298 2.6262 0.4587 C 0 0 0 0 0 0 4.6418 1.5942 1.3721 C 0 0 0 0 0 0 5.4992 1.3724 2.4695 C 0 0 0 0 0 0 6.6045 2.1838 2.7041 C 0 0 0 0 0 0 5.0561 0.2923 3.1911 N 0 0 0 0 0 0 5.5015 -0.0546 4.0252 H 0 0 0 0 0 0 3.9526 -0.1407 2.5580 C 0 0 0 0 0 0 3.7162 0.6227 1.4871 N 0 0 0 0 0 0 2.6318 0.2194 0.8479 C 0 0 0 0 0 0 2.1624 -0.8428 1.5310 N 0 0 0 0 0 0 3.0302 -1.0654 2.6407 N 0 0 0 0 0 0 1.9484 0.9321 -0.6115 S 0 0 0 0 0 0 0.2002 0.8874 -0.1003 C 0 0 2 0 0 0 -0.0188 -0.1243 0.2417 H 0 0 0 0 0 0 -0.7320 1.2106 -1.2853 C 0 0 0 0 0 0 -2.2149 1.2302 -0.8706 C 0 0 0 0 0 0 -2.4582 2.2247 0.2791 C 0 0 0 0 0 0 -1.5538 1.9468 1.4954 C 0 0 0 0 0 0 -0.0887 1.8342 1.0788 C 0 0 0 0 0 0 0.7885 2.4729 1.6600 O 0 0 0 0 0 0 7.6603 3.8955 1.9277 H 0 0 0 0 0 0 6.1459 4.2740 0.0154 H 0 0 0 0 0 0 4.1644 2.7940 -0.3754 H 0 0 0 0 0 0 7.2710 2.0283 3.5397 H 0 0 0 0 0 0 -0.4582 2.1761 -1.7139 H 0 0 0 0 0 0 -0.5849 0.4739 -2.0757 H 0 0 0 0 0 0 -2.5236 0.2295 -0.5636 H 0 0 0 0 0 0 -2.8367 1.4930 -1.7277 H 0 0 0 0 0 0 -3.5042 2.1864 0.5852 H 0 0 0 0 0 0 -2.2834 3.2422 -0.0750 H 0 0 0 0 0 0 -1.8421 1.0126 1.9770 H 0 0 0 0 0 0 -1.6572 2.7370 2.2393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC04268642 > 15_R_14_21_17_16 > 19.3976 > 0.000112995 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC04268642-1285 $$$$ ZINC04271816 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.9077 4.3062 -0.2788 C 0 0 0 0 0 0 1.1542 3.8542 -0.1815 S 0 0 0 0 0 0 1.2554 2.0291 -0.0566 C 0 0 0 0 0 0 2.3914 1.3964 -0.0543 N 0 0 0 0 0 0 2.4206 0.0064 0.0426 C 0 0 0 0 0 0 3.4788 -0.6186 0.0472 O 0 0 0 0 0 0 1.1360 -0.6832 0.1391 C 0 0 0 0 0 0 -0.0227 0.0074 0.1336 C 0 0 0 0 0 0 -0.0108 1.4087 0.0344 N 0 0 0 0 0 0 -1.2023 2.0535 0.0334 C 0 0 0 0 0 0 -1.8756 2.3031 -1.1829 C 0 0 0 0 0 0 -3.1182 2.9664 -1.1830 C 0 0 0 0 0 0 -3.6945 3.3835 0.0326 C 0 0 0 0 0 0 -3.0275 3.1378 1.2485 C 0 0 0 0 0 0 -1.7849 2.4745 1.2492 C 0 0 0 0 0 0 -1.1966 -0.7263 0.2292 N 0 0 0 0 0 0 3.3713 3.8456 -1.1514 H 0 0 0 0 0 0 3.0146 5.3874 -0.3590 H 0 0 0 0 0 0 3.4371 3.9700 0.6130 H 0 0 0 0 0 0 1.1415 -1.7605 0.2149 H 0 0 0 0 0 0 -1.4342 1.9859 -2.1168 H 0 0 0 0 0 0 -3.6266 3.1579 -2.1168 H 0 0 0 0 0 0 -4.6461 3.8958 0.0319 H 0 0 0 0 0 0 -3.4663 3.4610 2.1813 H 0 0 0 0 0 0 -1.2738 2.2890 2.1830 H 0 0 0 0 0 0 -2.0982 -0.2678 0.2305 H 0 0 0 0 0 0 -1.2103 -1.7331 0.3007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC04271816 > 31.7836 > 6.32389e-05 > 1 > ZINC04271816-1286 $$$$ ZINC04271824 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3196 9.6316 0.0703 C 0 0 0 0 0 0 -0.2622 8.1182 0.0490 C 0 0 0 0 0 0 -0.3604 7.4234 -1.1739 C 0 0 0 0 0 0 -0.3147 6.0160 -1.1928 C 0 0 0 0 0 0 -0.1717 5.2921 0.0109 C 0 0 0 0 0 0 -0.0762 5.9909 1.2339 C 0 0 0 0 0 0 -0.1219 7.3983 1.2531 C 0 0 0 0 0 0 -0.1181 3.9385 -0.0084 N 0 0 0 0 0 0 1.1432 3.3337 -0.1386 C 0 0 0 0 0 0 1.2529 1.9895 -0.1633 C 0 0 0 0 0 0 0.0700 1.1385 -0.0558 C 0 0 0 0 0 0 0.1650 -0.0866 -0.0779 O 0 0 0 0 0 0 -1.1632 1.7753 0.0719 N 0 0 0 0 0 0 -1.2309 3.0736 0.0920 C 0 0 0 0 0 0 -2.8223 3.9663 0.2576 S 0 0 0 0 0 0 -3.9983 2.5897 0.3590 C 0 0 0 0 0 0 2.3166 4.0665 -0.2463 N 0 0 0 0 0 0 -1.3518 9.9665 0.1752 H 0 0 0 0 0 0 0.2580 10.0323 0.9038 H 0 0 0 0 0 0 0.0856 10.0505 -0.8513 H 0 0 0 0 0 0 -0.4755 7.9644 -2.1020 H 0 0 0 0 0 0 -0.3917 5.4876 -2.1321 H 0 0 0 0 0 0 0.0300 5.4432 2.1592 H 0 0 0 0 0 0 -0.0530 7.9199 2.1968 H 0 0 0 0 0 0 2.2162 1.5116 -0.2629 H 0 0 0 0 0 0 -5.0144 2.9687 0.4627 H 0 0 0 0 0 0 -3.9460 1.9779 -0.5418 H 0 0 0 0 0 0 -3.7729 1.9597 1.2196 H 0 0 0 0 0 0 3.2256 3.6380 -0.3401 H 0 0 0 0 0 0 2.3000 5.0780 -0.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC04271824 > 29.629 > 0.000113793 > 1 > ZINC04271824-1287 $$$$ ZINC04271843 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0600 10.2142 1.2207 C 0 0 0 0 0 0 -0.1204 9.4854 0.0034 O 0 0 0 0 0 0 -0.1067 8.1097 0.0683 C 0 0 0 0 0 0 -0.2161 7.4138 -1.1519 C 0 0 0 0 0 0 -0.2107 6.0064 -1.1832 C 0 0 0 0 0 0 -0.0929 5.2711 0.0148 C 0 0 0 0 0 0 0.0182 5.9602 1.2408 C 0 0 0 0 0 0 0.0111 7.3683 1.2703 C 0 0 0 0 0 0 -0.0799 3.9168 -0.0121 N 0 0 0 0 0 0 1.1598 3.2745 -0.1675 C 0 0 0 0 0 0 1.2279 1.9275 -0.1980 C 0 0 0 0 0 0 0.0217 1.1124 -0.0720 C 0 0 0 0 0 0 0.0792 -0.1149 -0.0966 O 0 0 0 0 0 0 -1.1894 1.7862 0.0755 N 0 0 0 0 0 0 -1.2172 3.0858 0.1004 C 0 0 0 0 0 0 -2.7783 4.0262 0.2893 S 0 0 0 0 0 0 -3.9952 2.6860 0.3967 C 0 0 0 0 0 0 2.3537 3.9704 -0.2944 N 0 0 0 0 0 0 -0.9036 9.9766 1.8702 H 0 0 0 0 0 0 0.8725 10.0235 1.7535 H 0 0 0 0 0 0 -0.1024 11.2814 1.0033 H 0 0 0 0 0 0 -0.3091 7.9686 -2.0739 H 0 0 0 0 0 0 -0.2990 5.4891 -2.1275 H 0 0 0 0 0 0 0.1070 5.4040 2.1628 H 0 0 0 0 0 0 0.0961 7.8547 2.2296 H 0 0 0 0 0 0 2.1741 1.4206 -0.3159 H 0 0 0 0 0 0 -3.7801 2.0443 1.2514 H 0 0 0 0 0 0 -4.9979 3.0956 0.5137 H 0 0 0 0 0 0 -3.9719 2.0779 -0.5079 H 0 0 0 0 0 0 3.2412 3.5121 -0.4407 H 0 0 0 0 0 0 2.3692 4.9815 -0.3101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC04271843 > 29.8426 > 5.88587e-05 > 1 > ZINC04271843-1288 $$$$ ZINC04273425 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.4885 2.7251 0.3891 C 0 0 0 0 0 0 0.4306 1.8070 0.2487 C 0 0 0 0 0 0 -0.8981 2.2680 0.1748 C 0 0 0 0 0 0 -1.1774 3.6512 0.2407 C 0 0 0 0 0 0 -0.1118 4.5667 0.3816 C 0 0 0 0 0 0 1.2166 4.1048 0.4554 C 0 0 0 0 0 0 -2.6128 4.1555 0.1641 C 0 0 2 0 0 0 -2.5640 5.2460 0.1277 H 0 0 0 0 0 0 -3.4240 3.7947 1.4223 C 0 0 0 0 0 0 -4.9283 3.9830 1.2611 C 0 0 0 0 0 0 -5.7494 3.8360 2.3962 C 0 0 0 0 0 0 -7.1411 3.9306 2.2438 C 0 0 0 0 0 0 -7.7316 4.1346 1.0556 N 0 0 0 0 0 0 -6.9439 4.2869 -0.0306 C 0 0 0 0 0 0 -5.5290 4.2430 0.0008 C 0 0 0 0 0 0 -4.6803 4.4120 -1.2231 C 0 0 0 0 0 0 -4.9150 5.0775 -2.2855 N 0 0 0 0 0 0 -6.1168 5.8367 -2.1760 O 0 0 0 0 0 0 -3.3342 3.7204 -1.1234 C 0 0 0 0 0 0 2.5079 2.3715 0.4448 H 0 0 0 0 0 0 0.6388 0.7480 0.1968 H 0 0 0 0 0 0 -1.6996 1.5517 0.0673 H 0 0 0 0 0 0 -0.3042 5.6289 0.4327 H 0 0 0 0 0 0 2.0283 4.8101 0.5618 H 0 0 0 0 0 0 -3.2684 2.7443 1.6704 H 0 0 0 0 0 0 -3.0651 4.3701 2.2765 H 0 0 0 0 0 0 -5.3279 3.6395 3.3712 H 0 0 0 0 0 0 -7.7964 3.8164 3.0947 H 0 0 0 0 0 0 -7.4895 4.4087 -0.9534 H 0 0 0 0 0 0 -6.1413 6.2944 -3.0050 H 0 0 0 0 0 0 -2.7238 3.9748 -1.9918 H 0 0 0 0 0 0 -3.4842 2.6411 -1.1504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04273425 > 7_R_4_19_9_8 > -4.36363 > 0.000106633 > 1 > 7_R_4_19_9_8 > 7_R_4_19_9_8 > ZINC04273425-1289 $$$$ ZINC04275720 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3134 0.9073 -0.3109 C 0 0 0 0 0 0 -1.1011 1.7782 -0.0552 C 0 0 0 0 0 0 0.1782 1.1980 0.0566 C 0 0 0 0 0 0 1.3003 2.0099 0.3071 C 0 0 0 0 0 0 1.1490 3.4038 0.4419 C 0 0 0 0 0 0 -0.1296 3.9997 0.3178 C 0 0 0 0 0 0 -1.2509 3.1738 0.0816 C 0 0 0 0 0 0 -0.3180 5.4836 0.4714 C 0 0 0 0 0 0 -1.3790 5.9356 0.9003 O 0 0 0 0 0 0 0.7248 6.2211 0.0564 N 0 0 0 0 0 0 0.8973 7.5706 0.0467 C 0 0 0 0 0 0 2.0976 8.2286 -0.1568 C 0 0 0 0 0 0 1.9567 9.6542 -0.1794 C 0 0 0 0 0 0 0.6743 10.0761 0.0408 C 0 0 0 0 0 0 -0.4029 8.7330 0.2600 S 0 0 0 0 0 0 3.4033 7.5249 -0.3687 C 0 0 0 0 0 0 3.4911 6.3694 -0.7735 O 0 0 0 0 0 0 4.4873 8.2017 -0.0080 N 0 0 0 0 0 0 -2.7643 0.6052 0.6346 H 0 0 0 0 0 0 -3.0623 1.4461 -0.8920 H 0 0 0 0 0 0 -2.0398 0.0092 -0.8652 H 0 0 0 0 0 0 0.3032 0.1293 -0.0422 H 0 0 0 0 0 0 2.2790 1.5618 0.4006 H 0 0 0 0 0 0 2.0240 4.0036 0.6483 H 0 0 0 0 0 0 -2.2323 3.6220 0.0053 H 0 0 0 0 0 0 1.5147 5.6872 -0.2815 H 0 0 0 0 0 0 2.7890 10.3182 -0.3591 H 0 0 0 0 0 0 0.2861 11.0840 0.0793 H 0 0 0 0 0 0 4.3990 9.1194 0.3938 H 0 0 0 0 0 0 5.3806 7.7472 -0.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC04275720 > -9.47154 > 9.47793e-05 > 1 > ZINC04275720-1290 $$$$ ZINC04279307 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 2.3203 0.8181 0.0071 C 0 0 0 0 0 0 1.1488 1.7909 0.0385 C 0 0 0 0 0 0 1.3710 2.9970 0.0906 O 0 0 0 0 0 0 -0.0729 1.2401 0.0059 N 0 0 0 0 0 0 -1.3224 1.8967 0.0234 C 0 0 0 0 0 0 -2.4270 1.1240 -0.0175 N 0 0 0 0 0 0 -3.5494 1.9499 0.0081 C 0 0 0 0 0 0 -3.2959 3.2725 0.0653 C 0 0 0 0 0 0 -1.6173 3.6670 0.0950 S 0 0 0 0 0 0 -4.5471 3.9965 0.0856 C 0 0 0 0 0 0 -4.9236 5.3509 0.1391 C 0 0 0 0 0 0 -6.3033 5.6743 0.1418 C 0 0 0 0 0 0 -7.2971 4.6614 0.0917 C 0 0 0 0 0 0 -6.9360 3.2957 0.0376 C 0 0 0 0 0 0 -5.5628 3.0305 0.0373 C 0 0 0 0 0 0 -4.9862 1.7530 -0.0114 C 0 0 0 0 0 0 -5.8381 0.6355 -0.0648 C 0 0 0 0 0 0 -7.2390 0.8512 -0.0668 C 0 0 0 0 0 0 -7.7811 2.1630 -0.0164 C 0 0 0 0 0 0 2.2872 0.1491 0.8669 H 0 0 0 0 0 0 2.3011 0.2230 -0.9058 H 0 0 0 0 0 0 3.2652 1.3618 0.0372 H 0 0 0 0 0 0 -0.1239 0.2362 -0.0364 H 0 0 0 0 0 0 -4.1729 6.1270 0.1774 H 0 0 0 0 0 0 -6.6039 6.7112 0.1827 H 0 0 0 0 0 0 -8.3410 4.9390 0.0950 H 0 0 0 0 0 0 -5.4255 -0.3620 -0.1031 H 0 0 0 0 0 0 -7.9062 0.0024 -0.1075 H 0 0 0 0 0 0 -8.8531 2.2963 -0.0192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04279307 > 47.8218 > 0.000150576 > 1 > ZINC04279307-1291 $$$$ ZINC04281548 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.9694 -3.3585 0.6202 C 0 0 0 0 0 0 -6.5612 -3.4587 0.4879 O 0 0 0 0 0 0 -5.9000 -2.4560 -0.0973 C 0 0 0 0 0 0 -6.4040 -1.4309 -0.5519 O 0 0 0 0 0 0 -4.6126 -2.8157 -0.0808 N 0 0 0 0 0 0 -3.5530 -2.1313 -0.5418 C 0 0 0 0 0 0 -3.5840 -0.9940 -1.0157 O 0 0 0 0 0 0 -2.2536 -2.8550 -0.3471 C 0 0 0 0 0 0 -2.1353 -4.2827 -0.4086 C 0 0 0 0 0 0 -0.8600 -4.7316 -0.2049 C 0 0 0 0 0 0 0.2390 -3.4129 0.0452 S 0 0 0 0 0 0 -1.0416 -2.2212 -0.1289 C 0 0 0 0 0 0 -0.8375 -0.8757 -0.0728 N 0 0 0 0 0 0 0.2405 -0.1784 0.3203 C 0 0 0 0 0 0 1.2792 -0.6645 0.7659 O 0 0 0 0 0 0 0.0902 1.2856 0.2053 C 0 0 0 0 0 0 0.9602 2.2969 0.5098 C 0 0 0 0 0 0 0.2941 3.5165 0.2020 C 0 0 0 0 0 0 -0.9382 3.1624 -0.2692 C 0 0 0 0 0 0 -1.0793 1.8083 -0.2733 O 0 0 0 0 0 0 -8.3621 -4.2466 1.1149 H 0 0 0 0 0 0 -8.2421 -2.4864 1.2162 H 0 0 0 0 0 0 -8.4460 -3.2728 -0.3574 H 0 0 0 0 0 0 -4.4162 -3.7042 0.3428 H 0 0 0 0 0 0 -2.9784 -4.9294 -0.6041 H 0 0 0 0 0 0 -0.4875 -5.7466 -0.1958 H 0 0 0 0 0 0 -1.6089 -0.2927 -0.3782 H 0 0 0 0 0 0 1.9561 2.1596 0.9064 H 0 0 0 0 0 0 0.6690 4.5240 0.3112 H 0 0 0 0 0 0 -1.7946 3.7168 -0.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC04281548 > -9.48122 > 0.000115772 > 1 > ZINC04281548-1292 $$$$ ZINC04292021 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.4859 -4.7048 0.1499 C 0 0 0 0 0 0 5.5374 -3.6048 0.0112 C 0 0 0 0 0 0 6.7213 -3.9260 -0.0699 O 0 0 0 0 0 0 5.1229 -2.3199 -0.0504 N 0 0 0 0 0 0 6.0017 -1.1436 -0.0141 C 0 0 1 0 0 0 6.5068 -1.1011 -0.9804 H 0 0 0 0 0 0 5.0169 0.0211 0.0897 C 0 0 0 0 0 0 3.7082 -0.6877 0.0035 C 0 0 0 0 0 0 3.8105 -1.9634 -0.0712 N 0 0 0 0 0 0 2.4239 0.0484 0.0090 C 0 0 0 0 0 0 1.2148 -0.6698 -0.1281 C 0 0 0 0 0 0 -0.0113 0.0243 -0.1235 C 0 0 0 0 0 0 -0.0267 1.4269 0.0180 C 0 0 0 0 0 0 1.1809 2.1381 0.1557 C 0 0 0 0 0 0 2.4125 1.4540 0.1526 C 0 0 0 0 0 0 -1.2069 2.1075 0.0235 O 0 0 0 0 0 0 7.0420 -1.1590 1.0697 C 0 0 0 0 0 0 8.4029 -1.0231 1.0719 C 0 0 0 0 0 0 8.8150 -1.1204 2.4301 C 0 0 0 0 0 0 7.6740 -1.3044 3.1578 C 0 0 0 0 0 0 6.5837 -1.3233 2.3444 O 0 0 0 0 0 0 3.8899 -4.5486 1.0488 H 0 0 0 0 0 0 3.8241 -4.7102 -0.7157 H 0 0 0 0 0 0 4.9636 -5.6817 0.2224 H 0 0 0 0 0 0 5.1512 0.7322 -0.7253 H 0 0 0 0 0 0 5.1033 0.5483 1.0406 H 0 0 0 0 0 0 1.2153 -1.7452 -0.2367 H 0 0 0 0 0 0 -0.9316 -0.5308 -0.2290 H 0 0 0 0 0 0 1.1608 3.2129 0.2654 H 0 0 0 0 0 0 3.3229 2.0233 0.2629 H 0 0 0 0 0 0 -1.9688 1.5563 -0.0668 H 0 0 0 0 0 0 9.0254 -0.8846 0.2002 H 0 0 0 0 0 0 9.8196 -1.0703 2.8244 H 0 0 0 0 0 0 7.4667 -1.4369 4.2100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC04292021 > 5_S_4_17_7_6 > -0.703321 > 8.4678e-05 > 1 > 5_S_4_17_7_6 > 5_S_4_17_7_6 > ZINC04292021-1293 $$$$ ZINC04300899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.6754 5.1914 -2.8274 C 0 0 0 0 0 0 -9.1819 4.8924 -1.4073 C 0 0 0 0 0 0 -7.8593 4.1140 -1.3967 C 0 0 0 0 0 0 -7.3668 3.8155 0.0331 C 0 0 0 0 0 0 -6.0900 3.0643 0.0352 N 0 0 0 0 0 0 -6.1382 1.7053 0.0220 C 0 0 0 0 0 0 -7.1995 1.0760 -0.0036 O 0 0 0 0 0 0 -4.8419 0.9344 0.0371 C 0 0 0 0 0 0 -4.8404 -0.4793 0.0395 C 0 0 0 0 0 0 -3.6467 -1.2148 0.0554 C 0 0 0 0 0 0 -2.4181 -0.5399 0.0671 C 0 0 0 0 0 0 -2.3577 0.8717 0.0620 C 0 0 0 0 0 0 -3.5881 1.5933 0.0492 C 0 0 0 0 0 0 -3.6222 3.0080 0.0485 C 0 0 0 0 0 0 -2.3854 3.6913 0.0621 C 0 0 0 0 0 0 -1.1618 3.0063 0.0735 C 0 0 0 0 0 0 -1.1444 1.6037 0.0708 C 0 0 0 0 0 0 0.0451 0.9808 0.0750 N 0 0 0 0 0 0 -4.9256 3.7667 0.0348 C 0 0 0 0 0 0 -4.8905 5.0002 0.0211 O 0 0 0 0 0 0 -8.9515 5.7920 -3.3793 H 0 0 0 0 0 0 -9.8460 4.2720 -3.3885 H 0 0 0 0 0 0 -10.6150 5.7442 -2.8043 H 0 0 0 0 0 0 -9.9457 4.3249 -0.8737 H 0 0 0 0 0 0 -9.0596 5.8308 -0.8646 H 0 0 0 0 0 0 -7.1020 4.6866 -1.9348 H 0 0 0 0 0 0 -7.9892 3.1789 -1.9439 H 0 0 0 0 0 0 -8.1399 3.2708 0.5789 H 0 0 0 0 0 0 -7.2691 4.7508 0.5880 H 0 0 0 0 0 0 -5.7806 -1.0140 0.0308 H 0 0 0 0 0 0 -3.6738 -2.2952 0.0601 H 0 0 0 0 0 0 -1.5103 -1.1228 0.0844 H 0 0 0 0 0 0 -2.3733 4.7725 0.0639 H 0 0 0 0 0 0 -0.2408 3.5711 0.0848 H 0 0 0 0 0 0 0.0993 -0.0112 -0.0993 H 0 0 0 0 0 0 0.8983 1.4997 -0.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 M END > ZINC04300899 > 24.06 > 9.08936e-05 > 1 > ZINC04300899-1294 $$$$ ZINC04306446 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1421 1.6494 0.3983 C 0 0 0 0 0 0 -0.0872 0.9882 0.2294 C 0 0 0 0 0 0 -1.2639 1.7267 -0.0132 C 0 0 0 0 0 0 -1.1983 3.1410 -0.0807 C 0 0 0 0 0 0 0.0321 3.8160 0.0966 C 0 0 0 0 0 0 1.2034 3.0535 0.3337 C 0 0 0 0 0 0 0.0161 5.1938 0.0292 O 0 0 0 0 0 0 1.2290 5.9021 0.2502 C 0 0 0 0 0 0 1.0384 7.4031 0.1458 C 0 0 0 0 0 0 -0.0019 7.9600 -0.6214 C 0 0 0 0 0 0 -0.1122 9.3595 -0.6956 C 0 0 0 0 0 0 0.8253 10.1451 -0.0037 C 0 0 0 0 0 0 1.8291 9.6209 0.7249 N 0 0 0 0 0 0 1.9294 8.2791 0.7936 C 0 0 0 0 0 0 -2.4765 3.9272 -0.3349 C 0 0 0 0 0 0 -3.5048 3.1069 -1.1347 C 0 0 0 0 0 0 -3.5954 1.7242 -0.6728 N 0 0 0 0 0 0 -2.5807 1.0126 -0.1682 C 0 0 0 0 0 0 -2.7163 -0.1695 0.1326 O 0 0 0 0 0 0 2.0392 1.0767 0.5834 H 0 0 0 0 0 0 -0.1301 -0.0908 0.2896 H 0 0 0 0 0 0 2.1667 3.5186 0.4734 H 0 0 0 0 0 0 1.6190 5.6668 1.2421 H 0 0 0 0 0 0 1.9766 5.6080 -0.4881 H 0 0 0 0 0 0 -0.7042 7.3290 -1.1465 H 0 0 0 0 0 0 -0.8983 9.8246 -1.2715 H 0 0 0 0 0 0 0.7699 11.2232 -0.0396 H 0 0 0 0 0 0 2.7488 7.8939 1.3827 H 0 0 0 0 0 0 -2.8918 4.2084 0.6335 H 0 0 0 0 0 0 -2.2614 4.8559 -0.8647 H 0 0 0 0 0 0 -4.4858 3.5813 -1.1012 H 0 0 0 0 0 0 -3.2033 3.0784 -2.1829 H 0 0 0 0 0 0 -4.4711 1.2358 -0.7732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC04306446 > -23.0878 > 0.000123715 > 1 > ZINC04306446-1295 $$$$ ZINC04306458 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1940 1.7513 -0.1550 C 0 0 0 0 0 0 0.0253 0.9881 0.0037 C 0 0 0 0 0 0 -1.1959 1.6587 0.1869 C 0 0 0 0 0 0 -1.2993 3.0014 0.2198 N 0 0 0 0 0 0 -0.1764 3.7329 0.0685 C 0 0 0 0 0 0 1.0925 3.1524 -0.1219 C 0 0 0 0 0 0 -0.3430 5.2379 0.1015 C 0 0 0 0 0 0 -0.1992 5.9039 -1.5816 S 0 0 0 0 0 0 -0.3432 7.6775 -1.3197 C 0 0 0 0 0 0 -0.3204 8.5970 -2.4718 C 0 0 0 0 0 0 -0.4274 9.8885 -2.2357 C 0 0 0 0 0 0 -0.5571 10.3733 -0.9418 N 0 0 0 0 0 0 -0.6383 11.3686 -0.7947 H 0 0 0 0 0 0 -0.5779 9.5310 0.1221 C 0 0 0 0 0 0 -0.6932 9.9970 1.2513 O 0 0 0 0 0 0 -0.4632 8.1446 -0.1238 N 0 0 0 0 0 0 -0.3954 10.7428 -3.4672 C 0 0 0 0 0 0 -0.2383 9.6801 -4.5956 C 0 0 0 0 0 0 -0.1896 8.2706 -3.9308 C 0 0 0 0 0 0 2.1505 1.2710 -0.3007 H 0 0 0 0 0 0 0.0596 -0.0908 -0.0160 H 0 0 0 0 0 0 -2.1136 1.1028 0.3110 H 0 0 0 0 0 0 1.9697 3.7706 -0.2464 H 0 0 0 0 0 0 -1.3127 5.5079 0.5219 H 0 0 0 0 0 0 0.4240 5.6742 0.7417 H 0 0 0 0 0 0 0.4480 11.4338 -3.4369 H 0 0 0 0 0 0 -1.3208 11.3112 -3.5679 H 0 0 0 0 0 0 0.6718 9.8636 -5.1683 H 0 0 0 0 0 0 -1.0718 9.7425 -5.2965 H 0 0 0 0 0 0 0.7528 7.7572 -4.1246 H 0 0 0 0 0 0 -1.0143 7.6348 -4.2551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04306458 > -33.2122 > 0.000119946 > 1 > ZINC04306458-1296 $$$$ ZINC04306458 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1441 1.7416 -0.2843 C 0 0 0 0 0 0 -0.0165 1.0061 0.0086 C 0 0 0 0 0 0 -1.1941 1.7058 0.3223 C 0 0 0 0 0 0 -1.2629 3.0506 0.3597 N 0 0 0 0 0 0 -0.1483 3.7548 0.0769 C 0 0 0 0 0 0 1.0785 3.1444 -0.2477 C 0 0 0 0 0 0 -0.2764 5.2622 0.1217 C 0 0 0 0 0 0 -0.0417 5.9499 -1.5392 S 0 0 0 0 0 0 -0.2653 7.6854 -1.3571 C 0 0 0 0 0 0 -0.2954 8.5436 -2.4585 C 0 0 0 0 0 0 -0.4717 9.8829 -2.1988 C 0 0 0 0 0 0 -0.6079 10.3802 -0.9647 N 0 0 0 0 0 0 -0.6482 9.1840 1.8268 H 0 0 0 0 0 0 -0.5607 9.4767 0.0070 C 0 0 0 0 0 0 -0.6953 9.9362 1.2635 O 0 0 0 0 0 0 -0.3969 8.1620 -0.1027 N 0 0 0 0 0 0 -0.4951 10.7017 -3.4567 C 0 0 0 0 0 0 -0.1430 9.6709 -4.5646 C 0 0 0 0 0 0 -0.1727 8.2548 -3.9286 C 0 0 0 0 0 0 2.0671 1.2392 -0.5340 H 0 0 0 0 0 0 -0.0092 -0.0733 -0.0092 H 0 0 0 0 0 0 -2.1044 1.1717 0.5514 H 0 0 0 0 0 0 1.9480 3.7436 -0.4757 H 0 0 0 0 0 0 -1.2576 5.5544 0.4980 H 0 0 0 0 0 0 0.4708 5.6744 0.7995 H 0 0 0 0 0 0 0.2235 11.5200 -3.4057 H 0 0 0 0 0 0 -1.4925 11.1186 -3.5972 H 0 0 0 0 0 0 0.8700 9.8725 -4.9154 H 0 0 0 0 0 0 -0.7995 9.7519 -5.4314 H 0 0 0 0 0 0 0.7300 7.6824 -4.1470 H 0 0 0 0 0 0 -1.0390 7.6815 -4.2618 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04306458 > -156.702 > 0.000165313 > 1 > ZINC04306458-1297 $$$$ ZINC04306978 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7310 -6.6577 3.9672 C 0 0 0 0 0 0 3.8480 -5.7056 2.7876 C 0 0 0 0 0 0 3.7237 -6.1134 1.6330 O 0 0 0 0 0 0 4.1257 -4.2325 3.1048 C 0 0 0 0 0 0 4.1929 -3.4373 1.8743 N 0 0 0 0 0 0 3.1318 -2.9024 1.2654 C 0 0 0 0 0 0 1.9710 -2.9766 1.6688 O 0 0 0 0 0 0 3.5839 -2.2262 -0.0430 C 0 0 1 0 0 0 4.9671 -2.6834 -0.0006 N 0 0 0 0 0 0 5.2935 -3.3077 1.1297 C 0 0 0 0 0 0 6.4191 -3.7104 1.4090 O 0 0 0 0 0 0 2.9559 -2.8467 -1.3131 C 0 0 0 0 0 0 3.4699 -0.6729 0.0184 C 0 0 0 0 0 0 4.6697 0.0928 0.0173 C 0 0 0 0 0 0 4.6603 1.4955 0.0533 C 0 0 0 0 0 0 3.4428 2.1840 0.0856 C 0 0 0 0 0 0 2.2328 1.4692 0.0836 C 0 0 0 0 0 0 2.2250 0.0431 0.0520 C 0 0 0 0 0 0 0.9551 -0.5918 0.0572 C 0 0 0 0 0 0 -0.2430 0.1459 0.0889 C 0 0 0 0 0 0 -0.2086 1.5481 0.1157 C 0 0 0 0 0 0 1.0307 2.2071 0.1139 C 0 0 0 0 0 0 2.9060 -6.3585 4.6130 H 0 0 0 0 0 0 3.5459 -7.6724 3.6150 H 0 0 0 0 0 0 4.6529 -6.6545 4.5480 H 0 0 0 0 0 0 5.0629 -4.1568 3.6578 H 0 0 0 0 0 0 3.3409 -3.8535 3.7609 H 0 0 0 0 0 0 5.6338 -2.4964 -0.7303 H 0 0 0 0 0 0 3.4795 -2.5088 -2.2075 H 0 0 0 0 0 0 3.0166 -3.9362 -1.2913 H 0 0 0 0 0 0 1.9084 -2.5997 -1.4575 H 0 0 0 0 0 0 5.6442 -0.3688 -0.0114 H 0 0 0 0 0 0 5.5908 2.0448 0.0534 H 0 0 0 0 0 0 3.4427 3.2641 0.1111 H 0 0 0 0 0 0 0.8429 -1.6600 0.0505 H 0 0 0 0 0 0 -1.1917 -0.3712 0.0975 H 0 0 0 0 0 0 -1.1277 2.1154 0.1415 H 0 0 0 0 0 0 1.0533 3.2869 0.1374 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 4 27 1 0 0 0 5 10 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 12 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 34 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04306978 > 8_R_9_6_13_12 > -17.7797 > 8.79388e-05 > 1 > 8_R_9_6_13_12 > 8_R_9_6_13_12 > ZINC04306978-1298 $$$$ ZINC04309198 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.3193 0.7084 1.0549 C 0 0 0 0 0 0 6.4699 -0.4891 0.5907 C 0 0 0 0 0 0 5.0168 -0.3466 1.0288 C 0 0 0 0 0 0 4.6436 -0.3318 2.2012 O 0 0 0 0 0 0 4.2502 -0.2495 -0.0586 N 0 0 0 0 0 0 4.9820 -0.2979 -1.1790 C 0 0 0 0 0 0 4.5596 -0.2213 -2.3288 O 0 0 0 0 0 0 6.2656 -0.4575 -0.8455 N 0 0 0 0 0 0 2.8124 0.0353 -0.0288 C 0 0 0 0 0 0 2.5495 1.5505 -0.0159 C 0 0 0 0 0 0 3.5024 2.3323 -0.0161 O 0 0 0 0 0 0 1.1498 1.9641 -0.0025 C 0 0 0 0 0 0 0.0687 1.1119 0.0070 C 0 0 0 0 0 0 -1.0985 1.8582 0.0191 N 0 0 0 0 0 0 -2.0249 1.4568 0.0277 H 0 0 0 0 0 0 -0.8127 3.2068 0.0184 C 0 0 0 0 0 0 0.6105 3.3017 0.0051 C 0 0 0 0 0 0 1.1645 4.6050 0.0020 C 0 0 0 0 0 0 0.3447 5.7524 0.0117 C 0 0 0 0 0 0 -1.0571 5.6236 0.0247 C 0 0 0 0 0 0 -1.6400 4.3431 0.0281 C 0 0 0 0 0 0 7.0715 -1.8346 1.0364 C 0 0 0 0 0 0 7.4455 0.7007 2.1386 H 0 0 0 0 0 0 8.3128 0.6920 0.6068 H 0 0 0 0 0 0 6.8524 1.6598 0.7923 H 0 0 0 0 0 0 7.0063 -0.4993 -1.5266 H 0 0 0 0 0 0 2.3594 -0.4158 0.8550 H 0 0 0 0 0 0 2.3279 -0.4066 -0.9005 H 0 0 0 0 0 0 0.0324 0.0309 0.0063 H 0 0 0 0 0 0 2.2395 4.7148 -0.0080 H 0 0 0 0 0 0 0.7958 6.7349 0.0091 H 0 0 0 0 0 0 -1.6816 6.5062 0.0321 H 0 0 0 0 0 0 -2.7139 4.2390 0.0382 H 0 0 0 0 0 0 6.4358 -2.6759 0.7558 H 0 0 0 0 0 0 8.0535 -1.9984 0.5922 H 0 0 0 0 0 0 7.1912 -1.8673 2.1205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04309198 > -17.2306 > 0.000122438 > 1 > ZINC04309198-1299 $$$$ ZINC04315704 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.8954 4.6113 0.1087 C 0 0 0 0 0 0 -0.7644 3.6088 0.0516 C 0 0 0 0 0 0 0.5823 4.0614 0.0154 C 0 0 0 0 0 0 1.6190 3.1578 -0.0366 C 0 0 0 0 0 0 1.3140 1.8339 -0.0520 N 0 0 0 0 0 0 -0.0366 1.4160 -0.0150 C 0 0 0 0 0 0 -1.0437 2.3073 0.0358 N 0 0 0 0 0 0 0.0211 0.0471 -0.0433 C 0 0 0 0 0 0 1.4011 -0.2651 -0.0954 C 0 0 0 0 0 0 2.1954 0.7750 -0.1018 N 0 0 0 0 0 0 1.9399 -1.5147 -0.1375 O 0 0 0 0 0 0 -1.1076 -0.8049 -0.0221 N 0 0 0 0 0 0 -0.8980 -2.0326 -0.0527 N 0 0 0 0 0 0 -2.0220 -2.8938 -0.0318 C 0 0 0 0 0 0 -3.3600 -2.4280 0.0218 C 0 0 0 0 0 0 -4.4302 -3.3440 0.0399 C 0 0 0 0 0 0 -4.1762 -4.7282 0.0047 C 0 0 0 0 0 0 -2.8500 -5.1973 -0.0486 C 0 0 0 0 0 0 -1.7786 -4.2828 -0.0667 C 0 0 0 0 0 0 3.0774 3.5745 -0.0773 C 0 0 0 0 0 0 -1.8708 5.2615 -0.7657 H 0 0 0 0 0 0 -2.8629 4.1083 0.1313 H 0 0 0 0 0 0 -1.8117 5.2273 1.0039 H 0 0 0 0 0 0 0.7956 5.1261 0.0288 H 0 0 0 0 0 0 1.2123 -2.1166 -0.1248 H 0 0 0 0 0 0 -3.5810 -1.3705 0.0496 H 0 0 0 0 0 0 -5.4473 -2.9822 0.0808 H 0 0 0 0 0 0 -4.9982 -5.4295 0.0186 H 0 0 0 0 0 0 -2.6535 -6.2593 -0.0756 H 0 0 0 0 0 0 -0.7647 -4.6535 -0.1077 H 0 0 0 0 0 0 3.5509 3.1953 -0.9835 H 0 0 0 0 0 0 3.1861 4.6584 -0.0600 H 0 0 0 0 0 0 3.6097 3.1613 0.7800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04315704 > -11.8182 > 0.00013726 > 1 > ZINC04315704-1300 $$$$ ZINC04317666 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 8.8021 6.3777 0.8566 C 0 0 0 0 0 0 8.5041 5.4809 1.8991 C 0 0 0 0 0 0 7.3645 4.6567 1.8181 C 0 0 0 0 0 0 6.5070 4.7175 0.6954 C 0 0 0 0 0 0 6.8154 5.6263 -0.3435 C 0 0 0 0 0 0 7.9557 6.4497 -0.2651 C 0 0 0 0 0 0 5.4110 3.9256 0.6178 N 0 0 0 0 0 0 4.1768 4.3549 -0.0523 C 0 0 0 0 0 0 2.9021 3.8957 0.6865 C 0 0 0 0 0 0 2.9520 2.4670 0.9974 N 0 0 0 0 0 0 4.1338 2.1335 1.7844 C 0 0 0 0 0 0 5.4193 2.5180 1.0310 C 0 0 0 0 0 0 2.1183 1.5605 0.4373 C 0 0 0 0 0 0 2.4708 0.2315 0.1137 C 0 0 0 0 0 0 3.6059 -0.6497 0.1459 C 0 0 0 0 0 0 3.3125 -1.8429 -0.3182 N 0 0 0 0 0 0 2.0028 -1.7749 -0.6720 N 0 0 0 0 0 0 1.5230 -2.5694 -1.0681 H 0 0 0 0 0 0 1.4318 -0.5405 -0.4444 C 0 0 0 0 0 0 0.1636 -0.1533 -0.7000 N 0 0 0 0 0 0 -0.0119 1.1178 -0.3564 C 0 0 0 0 0 0 0.8623 1.9666 0.1728 N 0 0 0 0 0 0 9.6763 7.0101 0.9181 H 0 0 0 0 0 0 9.1465 5.4270 2.7656 H 0 0 0 0 0 0 7.1463 3.9941 2.6414 H 0 0 0 0 0 0 6.1897 5.6899 -1.2209 H 0 0 0 0 0 0 8.1808 7.1348 -1.0692 H 0 0 0 0 0 0 4.1773 3.9527 -1.0663 H 0 0 0 0 0 0 4.1497 5.4414 -0.1462 H 0 0 0 0 0 0 2.0278 4.1515 0.0872 H 0 0 0 0 0 0 2.7983 4.4476 1.6212 H 0 0 0 0 0 0 4.0867 2.6884 2.7223 H 0 0 0 0 0 0 4.1417 1.0830 2.0701 H 0 0 0 0 0 0 5.5119 1.9067 0.1324 H 0 0 0 0 0 0 6.2881 2.2773 1.6425 H 0 0 0 0 0 0 4.6120 -0.4475 0.4825 H 0 0 0 0 0 0 -1.0000 1.5166 -0.5325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC04317666 > -77.9312 > 0.000123933 > 1 > ZINC04317666-1301 $$$$ ZINC04336467 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 6.3093 1.0322 -0.0155 C 0 0 0 0 0 0 5.5114 2.0694 -0.5339 C 0 0 0 0 0 0 4.1076 1.9538 -0.5184 C 0 0 0 0 0 0 3.4874 0.7988 0.0121 C 0 0 0 0 0 0 4.2977 -0.2347 0.5367 C 0 0 0 0 0 0 5.7016 -0.1185 0.5211 C 0 0 0 0 0 0 2.0713 0.6929 0.0205 N 0 0 0 0 0 0 1.2549 -0.4229 0.0095 C 0 0 0 0 0 0 -0.0512 -0.0645 0.0128 C 0 0 0 0 0 0 -1.0885 -1.0436 0.0022 C 0 0 0 0 0 0 -0.7265 -2.3496 -0.0040 C 0 0 0 0 0 0 0.7242 -2.7515 -0.0246 C 0 0 0 0 0 0 1.0903 -3.9256 -0.0463 O 0 0 0 0 0 0 1.6437 -1.7229 -0.0189 O 0 0 0 0 0 0 -1.7472 -3.4835 0.0178 C 0 0 0 0 0 0 -3.1520 -3.0074 0.4287 C 0 0 0 0 0 0 -3.5293 -1.7124 -0.3012 C 0 0 0 0 0 0 -2.5394 -0.5793 0.0195 C 0 0 0 0 0 0 0.0378 1.3542 0.0253 C 0 0 0 0 0 0 1.2830 1.8049 0.0221 N 0 0 0 0 0 0 -0.9581 2.2748 0.0359 O 0 0 0 0 0 0 7.3863 1.1208 -0.0265 H 0 0 0 0 0 0 5.9747 2.9553 -0.9436 H 0 0 0 0 0 0 3.5063 2.7566 -0.9202 H 0 0 0 0 0 0 3.8576 -1.1215 0.9665 H 0 0 0 0 0 0 6.3129 -0.9130 0.9244 H 0 0 0 0 0 0 -1.7775 -3.9259 -0.9786 H 0 0 0 0 0 0 -1.4190 -4.2703 0.6991 H 0 0 0 0 0 0 -3.8849 -3.7881 0.2216 H 0 0 0 0 0 0 -3.1812 -2.8358 1.5059 H 0 0 0 0 0 0 -3.5365 -1.8967 -1.3766 H 0 0 0 0 0 0 -4.5423 -1.4067 -0.0363 H 0 0 0 0 0 0 -2.7514 -0.1465 0.9981 H 0 0 0 0 0 0 -2.6733 0.2185 -0.7124 H 0 0 0 0 0 0 -0.5840 3.1419 0.0533 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC04336467 > 9.48294 > 8.54487e-05 > 1 > ZINC04336467-1302 $$$$ ZINC04344739 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4372 -2.2123 -0.5166 C 0 0 0 0 0 0 -1.3781 -0.7029 -0.3765 C 0 0 0 0 0 0 -2.4364 0.1002 -0.6544 C 0 0 0 0 0 0 -2.3653 1.5663 -0.5255 C 0 0 0 0 0 0 -1.1752 2.0587 -0.1206 N 0 0 0 0 0 0 -0.1064 1.2770 0.1594 C 0 0 0 0 0 0 -0.1596 -0.0737 0.0586 C 0 0 0 0 0 0 1.1643 -0.4669 0.4391 C 0 0 0 0 0 0 1.9274 0.5954 0.7196 N 0 0 0 0 0 0 1.1415 1.6829 0.5545 N 0 0 0 0 0 0 1.6627 3.0133 0.7865 C 0 0 0 0 0 0 1.7539 -1.8000 0.5485 C 0 0 0 0 0 0 1.2427 -2.7353 1.4725 C 0 0 0 0 0 0 1.8122 -4.0201 1.5735 C 0 0 0 0 0 0 2.9021 -4.3730 0.7543 C 0 0 0 0 0 0 3.4248 -3.4394 -0.1615 C 0 0 0 0 0 0 2.8532 -2.1554 -0.2611 C 0 0 0 0 0 0 -3.2999 2.3245 -0.7612 O 0 0 0 0 0 0 -1.3094 -2.6953 0.4509 H 0 0 0 0 0 0 -2.3976 -2.5345 -0.9203 H 0 0 0 0 0 0 -0.6546 -2.5662 -1.1888 H 0 0 0 0 0 0 -3.3684 -0.3333 -0.9861 H 0 0 0 0 0 0 1.0753 3.5077 1.5602 H 0 0 0 0 0 0 2.7026 2.9618 1.1120 H 0 0 0 0 0 0 1.6094 3.5938 -0.1345 H 0 0 0 0 0 0 0.4130 -2.4625 2.1082 H 0 0 0 0 0 0 1.4155 -4.7327 2.2820 H 0 0 0 0 0 0 3.3412 -5.3572 0.8327 H 0 0 0 0 0 0 4.2659 -3.7054 -0.7851 H 0 0 0 0 0 0 3.2573 -1.4351 -0.9579 H 0 0 0 0 0 0 -1.0866 3.0565 -0.0254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 2 0 0 0 5 31 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC04344739 > 8.91353 > 7.35601e-05 > 1 > ZINC04344739-1303 $$$$ ZINC04344739 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4172 -2.2224 -0.5456 C 0 0 0 0 0 0 -1.3178 -0.7193 -0.3718 C 0 0 0 0 0 0 -2.4361 0.0965 -0.6446 C 0 0 0 0 0 0 -2.3281 1.4938 -0.5071 C 0 0 0 0 0 0 -1.2078 2.1280 -0.1291 N 0 0 0 0 0 0 -0.1495 1.3112 0.1306 C 0 0 0 0 0 0 -0.1151 -0.1042 0.0479 C 0 0 0 0 0 0 1.2254 -0.4504 0.4368 C 0 0 0 0 0 0 1.9557 0.6078 0.7002 N 0 0 0 0 0 0 1.1310 1.6741 0.5250 N 0 0 0 0 0 0 1.6608 3.0013 0.7571 C 0 0 0 0 0 0 1.7929 -1.7923 0.5561 C 0 0 0 0 0 0 1.1997 -2.7438 1.4121 C 0 0 0 0 0 0 1.7429 -4.0392 1.5216 C 0 0 0 0 0 0 2.8871 -4.3874 0.7780 C 0 0 0 0 0 0 3.4898 -3.4385 -0.0705 C 0 0 0 0 0 0 2.9448 -2.1437 -0.1785 C 0 0 0 0 0 0 -3.4129 2.2645 -0.7745 O 0 0 0 0 0 0 -1.5807 -2.7069 0.4169 H 0 0 0 0 0 0 -2.2427 -2.4901 -1.2052 H 0 0 0 0 0 0 -0.5026 -2.6228 -0.9844 H 0 0 0 0 0 0 -3.3636 -0.3571 -0.9616 H 0 0 0 0 0 0 2.0753 3.0625 1.7633 H 0 0 0 0 0 0 2.4429 3.2165 0.0294 H 0 0 0 0 0 0 0.8685 3.7439 0.6556 H 0 0 0 0 0 0 0.3289 -2.4741 1.9915 H 0 0 0 0 0 0 1.2856 -4.7632 2.1803 H 0 0 0 0 0 0 3.3071 -5.3793 0.8637 H 0 0 0 0 0 0 4.3723 -3.7007 -0.6360 H 0 0 0 0 0 0 3.4095 -1.4131 -0.8250 H 0 0 0 0 0 0 -4.1635 1.7632 -1.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC04344739 > -34.5676 > 7.42099e-05 > 1 > ZINC04344739-1304 $$$$ ZINC04366879 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.0341 5.7016 -0.8457 C 0 0 0 0 0 0 3.6159 4.6672 0.0029 N 0 0 0 0 0 0 4.5757 5.1698 0.9813 C 0 0 0 0 0 0 3.1904 3.3768 -0.0222 C 0 0 0 0 0 0 1.7965 3.1512 -0.1601 C 0 0 0 0 0 0 1.3023 1.8384 -0.1427 C 0 0 0 0 0 0 2.1550 0.7475 0.0197 C 0 0 0 0 0 0 3.5388 0.9358 0.1466 C 0 0 0 0 0 0 4.0690 2.2488 0.1104 C 0 0 0 0 0 0 5.5337 2.3786 0.1854 N 0 3 0 0 0 0 6.1002 1.8326 1.1280 O 0 0 0 0 0 0 6.1185 2.9642 -0.7208 O 0 5 0 0 0 0 1.3491 -0.4651 0.0316 C 0 0 0 0 0 0 1.7195 -1.8144 0.1719 C 0 0 0 0 0 0 0.7027 -2.7947 0.1538 C 0 0 0 0 0 0 -0.6542 -2.4231 -0.0013 C 0 0 0 0 0 0 -1.0153 -1.0646 -0.1412 C 0 0 0 0 0 0 0.0071 -0.0982 -0.1218 C 0 0 0 0 0 0 -0.1480 1.4070 -0.2630 C 0 0 1 0 0 0 -0.5276 1.6503 -1.2565 H 0 0 0 0 0 0 -0.9696 1.9739 0.7321 O 0 0 0 0 0 0 2.1981 6.1882 -0.3417 H 0 0 0 0 0 0 3.7735 6.4651 -1.0923 H 0 0 0 0 0 0 2.6724 5.2815 -1.7855 H 0 0 0 0 0 0 4.6679 4.4965 1.8349 H 0 0 0 0 0 0 5.5613 5.2885 0.5288 H 0 0 0 0 0 0 4.2647 6.1415 1.3675 H 0 0 0 0 0 0 1.0979 3.9699 -0.2456 H 0 0 0 0 0 0 4.1991 0.0891 0.2607 H 0 0 0 0 0 0 2.7555 -2.0949 0.2940 H 0 0 0 0 0 0 0.9637 -3.8377 0.2615 H 0 0 0 0 0 0 -1.4196 -3.1860 -0.0121 H 0 0 0 0 0 0 -2.0495 -0.7788 -0.2622 H 0 0 0 0 0 0 -1.8081 1.5427 0.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04366879 > 19_R_21_6_18_20 > 50.5789 > 0.000121214 > 1 > 19_R_21_6_18_20 > 19_R_21_6_18_20 > ZINC04366879-1305 $$$$ ZINC04367501 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 4.2722 -1.0668 -1.4036 C 0 0 0 0 0 0 3.7617 -0.7666 0.0163 C 0 0 0 0 0 0 2.4483 -0.0493 -0.0076 N 0 3 0 0 0 0 2.4325 1.3256 -0.0248 C 0 0 0 0 0 0 3.6077 2.1213 -0.1338 C 0 0 0 0 0 0 3.5330 3.5262 -0.1323 C 0 0 0 0 0 0 2.2864 4.1620 -0.0279 C 0 0 0 0 0 0 1.1168 3.3889 0.0621 C 0 0 0 0 0 0 1.1713 1.9800 0.0567 C 0 0 0 0 0 0 0.0240 1.2845 0.1248 N 0 0 0 0 0 0 0.0469 -0.0572 0.0820 C 0 0 0 0 0 0 1.2818 -0.7768 0.0009 C 0 0 0 0 0 0 1.2551 -2.2017 -0.0810 C 0 0 0 0 0 0 0.0179 -2.8619 -0.0524 C 0 0 0 0 0 0 -1.1678 -2.1495 0.0471 C 0 0 0 0 0 0 -1.1817 -0.7520 0.1136 C 0 0 0 0 0 0 -2.2870 -3.0886 0.0533 C 0 0 0 0 0 0 -3.4880 -2.8506 0.1271 O 0 0 0 0 0 0 -1.6449 -4.4716 -0.0557 C 0 0 0 0 0 0 -0.2089 -4.1792 -0.1157 N 0 0 0 0 0 0 3.5797 -1.7002 -1.9594 H 0 0 0 0 0 0 4.4234 -0.1542 -1.9817 H 0 0 0 0 0 0 5.2298 -1.5884 -1.3665 H 0 0 0 0 0 0 4.4821 -0.1872 0.5911 H 0 0 0 0 0 0 3.6715 -1.6716 0.6145 H 0 0 0 0 0 0 4.5955 1.7001 -0.2408 H 0 0 0 0 0 0 4.4337 4.1213 -0.2155 H 0 0 0 0 0 0 2.2243 5.2424 -0.0261 H 0 0 0 0 0 0 0.1595 3.8876 0.1304 H 0 0 0 0 0 0 2.1400 -2.8101 -0.1835 H 0 0 0 0 0 0 -2.1235 -0.2239 0.1799 H 0 0 0 0 0 0 -1.9886 -4.9812 -0.9567 H 0 0 0 0 0 0 -1.8950 -5.0776 0.8160 H 0 0 0 0 0 0 0.4880 -4.9105 -0.1889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 3 1 M END > ZINC04367501 > 52.4042 > 0.000158074 > 1 > ZINC04367501-1306 $$$$ ZINC04370216 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.8115 3.8023 2.8410 C 0 0 0 0 0 0 0.7452 3.1318 2.0006 C 0 0 0 0 0 0 -0.5139 3.6213 1.9190 C 0 0 0 0 0 0 -1.5109 2.9452 1.0942 C 0 0 0 0 0 0 -2.6730 3.3182 0.9574 O 0 0 0 0 0 0 -1.0669 1.8408 0.4603 N 0 0 0 0 0 0 -1.7472 1.3872 -0.1236 H 0 0 0 0 0 0 0.2402 1.3573 0.5687 C 0 0 0 0 0 0 1.1110 1.9751 1.3021 N 0 0 0 0 0 0 0.4710 0.2031 -0.1661 N 0 0 0 0 0 0 1.5596 -0.5824 -0.3102 C 0 0 0 0 0 0 2.8256 0.0009 -0.5435 C 0 0 0 0 0 0 3.9619 -0.8037 -0.7399 C 0 0 0 0 0 0 3.8449 -2.2042 -0.7126 C 0 0 0 0 0 0 2.5909 -2.8039 -0.4814 C 0 0 0 0 0 0 1.4390 -1.9979 -0.2741 C 0 0 0 0 0 0 0.1969 -2.6352 -0.0279 C 0 0 0 0 0 0 0.1037 -4.0402 -0.0020 C 0 0 0 0 0 0 1.2485 -4.8279 -0.2185 C 0 0 0 0 0 0 2.4901 -4.2105 -0.4553 C 0 0 0 0 0 0 2.7191 3.1985 2.8786 H 0 0 0 0 0 0 2.0673 4.7757 2.4223 H 0 0 0 0 0 0 1.4585 3.9464 3.8624 H 0 0 0 0 0 0 -0.7933 4.5140 2.4585 H 0 0 0 0 0 0 -0.3195 -0.2769 -0.5592 H 0 0 0 0 0 0 2.9335 1.0762 -0.5738 H 0 0 0 0 0 0 4.9236 -0.3435 -0.9135 H 0 0 0 0 0 0 4.7232 -2.8144 -0.8664 H 0 0 0 0 0 0 -0.6994 -2.0662 0.1622 H 0 0 0 0 0 0 -0.8473 -4.5158 0.1909 H 0 0 0 0 0 0 1.1768 -5.9059 -0.1962 H 0 0 0 0 0 0 3.3661 -4.8228 -0.6139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04370216 > -13.9438 > 0.000108527 > 1 > ZINC04370216-1307 $$$$ ZINC04370216 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7451 3.1456 3.0882 C 0 0 0 0 0 0 0.6983 2.7819 2.0522 C 0 0 0 0 0 0 -0.4976 3.3964 1.9598 C 0 0 0 0 0 0 -1.4490 2.9726 0.9285 C 0 0 0 0 0 0 -2.5470 3.5090 0.8208 O 0 0 0 0 0 0 -1.0574 1.9304 0.0735 N 0 0 0 0 0 0 1.9200 1.2940 1.2751 H 0 0 0 0 0 0 0.1075 1.3868 0.2138 C 0 0 0 0 0 0 1.0297 1.7596 1.1802 N 0 0 0 0 0 0 0.4894 0.3621 -0.6234 N 0 0 0 0 0 0 1.5675 -0.4450 -0.6577 C 0 0 0 0 0 0 2.8169 0.0955 -1.0325 C 0 0 0 0 0 0 3.9599 -0.7223 -1.0870 C 0 0 0 0 0 0 3.8627 -2.0892 -0.7701 C 0 0 0 0 0 0 2.6215 -2.6431 -0.3970 C 0 0 0 0 0 0 1.4629 -1.8236 -0.3374 C 0 0 0 0 0 0 0.2310 -2.4046 0.0505 C 0 0 0 0 0 0 0.1541 -3.7752 0.3647 C 0 0 0 0 0 0 1.3055 -4.5807 0.2969 C 0 0 0 0 0 0 2.5371 -4.0154 -0.0822 C 0 0 0 0 0 0 2.6428 2.5328 3.0006 H 0 0 0 0 0 0 2.0368 4.1908 2.9772 H 0 0 0 0 0 0 1.3418 3.0124 4.0929 H 0 0 0 0 0 0 -0.7727 4.1950 2.6324 H 0 0 0 0 0 0 -0.2579 0.0311 -1.2172 H 0 0 0 0 0 0 2.9029 1.1412 -1.2942 H 0 0 0 0 0 0 4.9116 -0.3029 -1.3805 H 0 0 0 0 0 0 4.7451 -2.7113 -0.8184 H 0 0 0 0 0 0 -0.6689 -1.8112 0.1209 H 0 0 0 0 0 0 -0.7909 -4.2084 0.6602 H 0 0 0 0 0 0 1.2445 -5.6323 0.5379 H 0 0 0 0 0 0 3.4163 -4.6417 -0.1290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04370216 > -18.5685 > 9.67443e-05 > 1 > ZINC04370216-1308 $$$$ ZINC04370216 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.9359 3.7526 2.6988 C 0 0 0 0 0 0 0.8310 3.0721 1.9216 C 0 0 0 0 0 0 -0.4899 3.5455 1.9519 C 0 0 0 0 0 0 -1.4146 2.8252 1.1865 C 0 0 0 0 0 0 -2.7184 3.2105 1.1586 O 0 0 0 0 0 0 -1.0560 1.7511 0.4704 N 0 0 0 0 0 0 -2.8773 3.9769 1.6804 H 0 0 0 0 0 0 0.2169 1.3993 0.5133 C 0 0 0 0 0 0 1.1807 1.9990 1.1978 N 0 0 0 0 0 0 0.5246 0.2912 -0.2320 N 0 0 0 0 0 0 1.6013 -0.5179 -0.3188 C 0 0 0 0 0 0 2.8902 0.0358 -0.4846 C 0 0 0 0 0 0 4.0187 -0.7934 -0.6142 C 0 0 0 0 0 0 3.8709 -2.1911 -0.5872 C 0 0 0 0 0 0 2.5929 -2.7628 -0.4270 C 0 0 0 0 0 0 1.4486 -1.9310 -0.2903 C 0 0 0 0 0 0 0.1802 -2.5405 -0.1211 C 0 0 0 0 0 0 0.0540 -3.9430 -0.0973 C 0 0 0 0 0 0 1.1926 -4.7564 -0.2400 C 0 0 0 0 0 0 2.4597 -4.1671 -0.4029 C 0 0 0 0 0 0 2.7206 3.0405 2.9568 H 0 0 0 0 0 0 2.3788 4.5482 2.1003 H 0 0 0 0 0 0 1.5521 4.1832 3.6232 H 0 0 0 0 0 0 -0.7598 4.4122 2.5350 H 0 0 0 0 0 0 -0.3171 -0.1081 -0.6079 H 0 0 0 0 0 0 3.0183 1.1083 -0.5136 H 0 0 0 0 0 0 4.9973 -0.3536 -0.7371 H 0 0 0 0 0 0 4.7428 -2.8208 -0.6895 H 0 0 0 0 0 0 -0.7112 -1.9446 0.0037 H 0 0 0 0 0 0 -0.9189 -4.3942 0.0343 H 0 0 0 0 0 0 1.0950 -5.8322 -0.2207 H 0 0 0 0 0 0 3.3296 -4.7990 -0.5081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04370216 > -121.842 > 0.000159477 > 1 > ZINC04370216-1309 $$$$ ZINC04377454 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.8269 -1.4978 -0.5116 C 0 0 0 0 0 0 -2.6746 -0.2899 -0.2982 C 0 0 0 0 0 0 -2.4509 1.0565 -0.1851 C 0 0 0 0 0 0 -3.7358 1.6573 -0.0553 C 0 0 0 0 0 0 -4.6723 0.7205 -0.0829 N 0 0 0 0 0 0 -4.0132 -0.5083 -0.2277 O 0 0 0 0 0 0 -4.1122 3.0699 0.0955 C 0 0 0 0 0 0 -3.2969 3.9573 0.8336 C 0 0 0 0 0 0 -3.6517 5.3145 0.9669 C 0 0 0 0 0 0 -4.8282 5.7970 0.3626 C 0 0 0 0 0 0 -5.6506 4.9208 -0.3707 C 0 0 0 0 0 0 -5.2937 3.5641 -0.5019 C 0 0 0 0 0 0 -1.2198 1.7613 -0.2571 N 0 0 0 0 0 0 0.0035 1.3309 0.2118 C 0 0 0 0 0 0 0.2703 0.2365 0.7019 O 0 0 0 0 0 0 0.8744 2.3260 0.0523 O 0 0 0 0 0 0 2.2165 2.1374 0.4662 C 0 0 0 0 0 0 2.9808 3.3662 0.2043 C 0 0 0 0 0 0 3.6013 4.3938 -0.0198 C 0 0 0 0 0 0 -1.4066 -1.8428 0.4327 H 0 0 0 0 0 0 -2.4110 -2.3124 -0.9389 H 0 0 0 0 0 0 -1.0052 -1.2797 -1.1927 H 0 0 0 0 0 0 -2.4015 3.5930 1.3153 H 0 0 0 0 0 0 -3.0242 5.9838 1.5377 H 0 0 0 0 0 0 -5.1030 6.8371 0.4661 H 0 0 0 0 0 0 -6.5568 5.2868 -0.8315 H 0 0 0 0 0 0 -5.9288 2.8946 -1.0649 H 0 0 0 0 0 0 -1.2400 2.7260 -0.5498 H 0 0 0 0 0 0 2.2642 1.9139 1.5329 H 0 0 0 0 0 0 2.6765 1.3128 -0.0800 H 0 0 0 0 0 0 4.1393 5.2933 -0.2189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 19 31 1 0 0 0 M END > ZINC04377454 > -10.7179 > 0.000129872 > 1 > ZINC04377454-1310 $$$$ ZINC04381571 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5128 7.0319 -1.4731 C 0 0 0 0 0 0 4.2114 6.2267 -1.4212 C 0 0 1 0 0 0 4.3944 5.2451 -1.8627 H 0 0 0 0 0 0 3.6751 6.0768 0.0155 C 0 0 0 0 0 0 2.4014 5.3243 0.0409 N 0 0 0 0 0 0 2.4589 3.9685 -0.0182 C 0 0 0 0 0 0 3.5268 3.3505 -0.0622 O 0 0 0 0 0 0 1.1680 3.1900 -0.0166 C 0 0 0 0 0 0 1.1672 1.7761 -0.0600 C 0 0 0 0 0 0 -0.0274 1.0382 -0.0579 C 0 0 0 0 0 0 -1.2574 1.7105 -0.0117 C 0 0 0 0 0 0 -1.3078 3.1170 0.0319 C 0 0 0 0 0 0 -0.0854 3.8449 0.0284 C 0 0 0 0 0 0 -0.0638 5.2591 0.0700 C 0 0 0 0 0 0 -1.3072 5.9321 0.1150 C 0 0 0 0 0 0 -2.5251 5.2333 0.1197 C 0 0 0 0 0 0 -2.5201 3.8315 0.0783 C 0 0 0 0 0 0 1.2358 6.0232 0.0637 C 0 0 0 0 0 0 1.2003 7.2584 0.0874 O 0 0 0 0 0 0 3.2490 6.8922 -2.2104 O 0 0 0 0 0 0 6.2983 6.5393 -0.8992 H 0 0 0 0 0 0 5.8707 7.1291 -2.4988 H 0 0 0 0 0 0 5.3847 8.0360 -1.0680 H 0 0 0 0 0 0 3.5809 7.0569 0.4869 H 0 0 0 0 0 0 4.4224 5.5685 0.6286 H 0 0 0 0 0 0 2.1081 1.2439 -0.0968 H 0 0 0 0 0 0 0.0007 -0.0415 -0.0924 H 0 0 0 0 0 0 -2.1738 1.1383 -0.0108 H 0 0 0 0 0 0 -1.3269 7.0131 0.1450 H 0 0 0 0 0 0 -3.4610 5.7726 0.1534 H 0 0 0 0 0 0 -3.4599 3.2985 0.0809 H 0 0 0 0 0 0 2.9490 7.6656 -1.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC04381571 > 2_S_20_4_1_3 > -2.69683 > 0.000145808 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC04381571-1311 $$$$ ZINC04383277 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.2859 1.4447 0.0031 C 0 0 0 0 0 0 -1.4619 2.8503 0.0175 C 0 0 0 0 0 0 -0.3429 3.7128 0.0223 C 0 0 0 0 0 0 0.9332 3.1273 0.0124 C 0 0 0 0 0 0 1.1168 1.7464 -0.0017 C 0 0 0 0 0 0 0.0096 0.8784 -0.0066 C 0 0 0 0 0 0 2.4174 1.4054 -0.0093 N 0 0 0 0 0 0 2.6599 0.4268 -0.0197 H 0 0 0 0 0 0 3.3949 2.3884 -0.0029 C 0 0 0 0 0 0 4.6513 2.0781 -0.0101 N 0 0 0 0 0 0 5.7190 2.9907 -0.0047 C 0 0 0 0 0 0 6.9543 2.5975 -0.0126 N 0 0 0 0 0 0 4.5243 4.6816 0.0150 H 0 0 0 0 0 0 8.0190 3.5024 -0.0059 C 0 0 0 0 0 0 7.8010 4.8417 0.0042 C 0 0 0 0 0 0 6.4205 5.3290 0.0131 C 0 0 0 0 0 0 6.0952 6.5155 0.0215 O 0 0 0 0 0 0 5.4802 4.3687 0.0093 N 0 0 0 0 0 0 8.9331 5.8641 -0.0114 C 0 0 0 0 0 0 10.3123 5.2460 0.2780 C 0 0 0 0 0 0 10.4877 3.9184 -0.4686 C 0 0 0 0 0 0 9.4184 2.9051 -0.0311 C 0 0 0 0 0 0 2.4590 3.9640 0.0156 S 0 0 0 0 0 0 -2.1517 0.7978 -0.0004 H 0 0 0 0 0 0 -2.4591 3.2668 0.0248 H 0 0 0 0 0 0 -0.4615 4.7862 0.0332 H 0 0 0 0 0 0 0.1370 -0.1942 -0.0176 H 0 0 0 0 0 0 8.9372 6.3353 -0.9949 H 0 0 0 0 0 0 8.7254 6.6553 0.7107 H 0 0 0 0 0 0 11.1005 5.9471 0.0007 H 0 0 0 0 0 0 10.4183 5.0730 1.3501 H 0 0 0 0 0 0 10.4124 4.0917 -1.5431 H 0 0 0 0 0 0 11.4828 3.5098 -0.2896 H 0 0 0 0 0 0 9.6437 2.5419 0.9723 H 0 0 0 0 0 0 9.4361 2.0353 -0.6893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04383277 > -6.79508 > 9.99742e-05 > 1 > ZINC04383277-1312 $$$$ ZINC04383277 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.2522 1.3292 0.0642 C 0 0 0 0 0 0 -1.5007 2.7238 0.0751 C 0 0 0 0 0 0 -0.4278 3.6429 0.0678 C 0 0 0 0 0 0 0.8770 3.1246 0.0496 C 0 0 0 0 0 0 1.1319 1.7552 0.0387 C 0 0 0 0 0 0 0.0709 0.8310 0.0458 C 0 0 0 0 0 0 2.4482 1.4815 0.0217 N 0 0 0 0 0 0 2.7404 0.5189 0.0126 H 0 0 0 0 0 0 3.3726 2.5159 0.0167 C 0 0 0 0 0 0 4.6449 2.2731 0.0004 N 0 0 0 0 0 0 5.6183 3.2791 -0.0053 C 0 0 0 0 0 0 6.8964 2.7528 -0.0228 N 0 0 0 0 0 0 7.0180 1.7546 -0.0304 H 0 0 0 0 0 0 8.0011 3.5785 -0.0261 C 0 0 0 0 0 0 7.8617 4.9204 -0.0153 C 0 0 0 0 0 0 6.4999 5.4764 -0.0043 C 0 0 0 0 0 0 6.3017 6.6909 -0.0036 O 0 0 0 0 0 0 5.4313 4.5700 0.0034 N 0 0 0 0 0 0 9.0573 5.8676 -0.0227 C 0 0 0 0 0 0 10.3853 5.1591 0.3006 C 0 0 0 0 0 0 10.4956 3.8222 -0.4443 C 0 0 0 0 0 0 9.3506 2.8749 -0.0495 C 0 0 0 0 0 0 2.3552 4.0396 0.0375 S 0 0 0 0 0 0 -2.0833 0.6384 0.0699 H 0 0 0 0 0 0 -2.5177 3.0889 0.0892 H 0 0 0 0 0 0 -0.5991 4.7091 0.0760 H 0 0 0 0 0 0 0.2541 -0.2334 0.0375 H 0 0 0 0 0 0 9.1109 6.3257 -1.0111 H 0 0 0 0 0 0 8.8933 6.6778 0.6893 H 0 0 0 0 0 0 11.2242 5.8079 0.0455 H 0 0 0 0 0 0 10.4517 4.9801 1.3749 H 0 0 0 0 0 0 10.4648 4.0054 -1.5195 H 0 0 0 0 0 0 11.4575 3.3512 -0.2390 H 0 0 0 0 0 0 9.5394 2.4866 0.9524 H 0 0 0 0 0 0 9.3233 2.0172 -0.7228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04383277 > 3.36505 > 0.000153078 > 1 > ZINC04383277-1313 $$$$ ZINC04383277 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.9348 1.4870 0.4119 C 0 0 0 0 0 0 -0.7488 2.4531 1.4310 C 0 0 0 0 0 0 0.4779 3.1440 1.5483 C 0 0 0 0 0 0 1.4919 2.8387 0.6264 C 0 0 0 0 0 0 1.3183 1.8894 -0.3799 C 0 0 0 0 0 0 0.1006 1.1958 -0.5057 C 0 0 0 0 0 0 2.4121 1.7544 -1.1496 N 0 0 0 0 0 0 2.3924 1.1000 -1.9152 H 0 0 0 0 0 0 3.5370 2.5283 -0.8836 C 0 0 0 0 0 0 4.6232 2.4582 -1.5777 N 0 0 0 0 0 0 5.6694 3.3000 -1.2015 C 0 0 0 0 0 0 6.5567 2.8168 -0.3377 N 0 0 0 0 0 0 7.6108 6.9567 -1.7864 H 0 0 0 0 0 0 7.5848 3.6065 -0.0005 C 0 0 0 0 0 0 7.7401 4.8992 -0.5380 C 0 0 0 0 0 0 6.7569 5.2890 -1.4601 C 0 0 0 0 0 0 6.8302 6.5088 -2.0562 O 0 0 0 0 0 0 5.7376 4.4902 -1.7876 N 0 0 0 0 0 0 8.9151 5.7956 -0.1621 C 0 0 0 0 0 0 9.6849 5.3054 1.0755 C 0 0 0 0 0 0 9.9008 3.7868 1.0424 C 0 0 0 0 0 0 8.5633 3.0315 1.0080 C 0 0 0 0 0 0 3.0794 3.5487 0.5627 S 0 0 0 0 0 0 -1.8791 0.9670 0.3346 H 0 0 0 0 0 0 -1.5505 2.6645 2.1242 H 0 0 0 0 0 0 0.6352 3.8839 2.3191 H 0 0 0 0 0 0 -0.0482 0.4584 -1.2808 H 0 0 0 0 0 0 9.5906 5.8297 -1.0183 H 0 0 0 0 0 0 8.5663 6.8146 0.0100 H 0 0 0 0 0 0 10.6382 5.8298 1.1564 H 0 0 0 0 0 0 9.1213 5.5588 1.9751 H 0 0 0 0 0 0 10.4752 3.5332 0.1506 H 0 0 0 0 0 0 10.4922 3.4602 1.8977 H 0 0 0 0 0 0 8.0877 3.0753 1.9879 H 0 0 0 0 0 0 8.7329 1.9765 0.7895 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 13 17 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04383277 > -76.451 > 0.000110132 > 1 > ZINC04383277-1314 $$$$ ZINC04384846 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.6824 0.2943 0.4344 C 0 0 0 0 0 0 -3.5655 1.3164 0.3624 C 0 0 0 0 0 0 -3.7710 2.6754 0.6654 C 0 0 0 0 0 0 -2.6873 3.5698 0.5779 C 0 0 0 0 0 0 -1.4216 3.0856 0.1862 C 0 0 0 0 0 0 -1.2564 1.7101 -0.1084 C 0 0 0 0 0 0 -0.0831 1.1539 -0.4802 N 0 0 0 0 0 0 1.1669 1.8847 -0.5956 C 0 0 2 0 0 0 1.0101 2.7489 -1.2435 H 0 0 0 0 0 0 2.2428 0.9971 -1.1355 C 0 0 0 0 0 0 2.2997 0.2702 -2.3404 C 0 0 0 0 0 0 3.4558 -0.5026 -2.5941 C 0 0 0 0 0 0 4.5195 -0.5384 -1.6596 C 0 0 0 0 0 0 4.4430 0.2010 -0.4581 C 0 0 0 0 0 0 3.2833 0.9613 -0.2311 C 0 0 0 0 0 0 2.9240 1.8087 0.9000 C 0 0 0 0 0 0 3.5888 2.0221 1.9073 O 0 0 0 0 0 0 1.6761 2.3137 0.6492 O 0 0 0 0 0 0 -4.8348 -0.1820 -0.5350 H 0 0 0 0 0 0 -4.4513 -0.4800 1.1671 H 0 0 0 0 0 0 -5.6253 0.7579 0.7279 H 0 0 0 0 0 0 -4.7486 3.0341 0.9656 H 0 0 0 0 0 0 -2.8267 4.6163 0.8128 H 0 0 0 0 0 0 -0.5994 3.7864 0.1388 H 0 0 0 0 0 0 0.0196 0.1500 -0.4438 H 0 0 0 0 0 0 1.4971 0.3021 -3.0639 H 0 0 0 0 0 0 3.5366 -1.0687 -3.5122 H 0 0 0 0 0 0 5.3996 -1.1312 -1.8688 H 0 0 0 0 0 0 5.2494 0.1865 0.2631 H 0 0 0 0 0 0 -2.3340 0.8945 -0.0060 N 0 3 0 0 0 0 -2.2464 -0.1017 -0.2182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC04384846 > 8_S_18_7_10_9 > 36.2292 > 9.75658e-05 > 1 > 8_S_18_7_10_9 > 8_S_18_7_10_9 > ZINC04384846-1315 $$$$ ZINC04418015 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.4192 5.8227 -0.1749 C 0 0 0 0 0 0 -1.0837 6.2621 -0.0996 C 0 0 0 0 0 0 -0.0339 5.3246 -0.0434 C 0 0 0 0 0 0 -0.3091 3.9408 -0.0690 C 0 0 0 0 0 0 -1.6519 3.5069 -0.1343 C 0 0 0 0 0 0 -2.7021 4.4437 -0.1907 C 0 0 0 0 0 0 0.7210 3.0754 0.0074 N 0 0 0 0 0 0 1.0731 1.9115 -0.5805 C 0 0 0 0 0 0 2.3819 1.3815 -0.4681 C 0 0 0 0 0 0 2.5905 0.1542 -1.1391 C 0 0 0 0 0 0 1.6193 -0.4694 -1.8290 N 0 0 0 0 0 0 0.4524 0.1380 -1.8628 C 0 0 0 0 0 0 0.1182 1.2711 -1.2838 N 0 0 0 0 0 0 -0.5207 -0.4903 -2.5671 N 0 0 0 0 0 0 3.9309 -0.5611 -1.1307 C 0 0 0 0 0 0 5.0952 0.3929 -0.8399 C 0 0 0 0 0 0 4.8180 1.2651 0.3925 C 0 0 0 0 0 0 3.5033 2.0399 0.2745 C 0 0 0 0 0 0 3.4259 3.1495 0.8009 O 0 0 0 0 0 0 -3.2249 6.5413 -0.2185 H 0 0 0 0 0 0 -0.8626 7.3191 -0.0846 H 0 0 0 0 0 0 0.9848 5.6797 0.0143 H 0 0 0 0 0 0 -1.8851 2.4523 -0.1409 H 0 0 0 0 0 0 -3.7245 4.1004 -0.2452 H 0 0 0 0 0 0 1.5388 3.4908 0.4412 H 0 0 0 0 0 0 -1.4617 -0.1708 -2.4130 H 0 0 0 0 0 0 -0.3619 -1.4562 -2.7951 H 0 0 0 0 0 0 3.8894 -1.3448 -0.3734 H 0 0 0 0 0 0 4.0878 -1.0601 -2.0884 H 0 0 0 0 0 0 6.0189 -0.1702 -0.7088 H 0 0 0 0 0 0 5.2478 1.0420 -1.7036 H 0 0 0 0 0 0 4.7722 0.6495 1.2911 H 0 0 0 0 0 0 5.6320 1.9759 0.5395 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC04418015 > -113.304 > 0.000170546 > 1 > ZINC04418015-1316 $$$$ ZINC04418078 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8029 -4.6563 1.0697 C 0 0 0 0 0 0 4.9409 -3.8393 0.9479 C 0 0 0 0 0 0 4.9033 -2.6835 0.1342 C 0 0 0 0 0 0 3.6795 -2.4067 -0.5436 C 0 0 0 0 0 0 2.5906 -3.1988 -0.4174 N 0 0 0 0 0 0 2.6479 -4.2908 0.3657 C 0 0 0 0 0 0 3.5283 -1.3338 -1.3524 N 0 0 0 0 0 0 2.5053 -0.7323 -1.9937 C 0 0 0 0 0 0 1.5434 -1.4712 -2.7166 C 0 0 0 0 0 0 0.4970 -0.8126 -3.3898 C 0 0 0 0 0 0 0.4026 0.5907 -3.3535 C 0 0 0 0 0 0 1.3842 1.3426 -2.6571 C 0 0 0 0 0 0 2.4215 0.6762 -1.9761 C 0 0 0 0 0 0 1.3416 2.7185 -2.6248 O 0 0 0 0 0 0 0.4916 3.3040 -3.6050 C 0 0 0 0 0 0 -0.8532 2.5609 -3.6286 C 0 0 0 0 0 0 -0.6398 1.2059 -4.0079 O 0 0 0 0 0 0 6.1199 -1.8408 0.0339 N 0 3 0 0 0 0 7.1709 -2.2941 0.4753 O 0 0 0 0 0 0 6.0354 -0.7246 -0.4720 O 0 5 0 0 0 0 3.8136 -5.5412 1.6888 H 0 0 0 0 0 0 5.8380 -4.1051 1.4875 H 0 0 0 0 0 0 1.7501 -4.8876 0.4301 H 0 0 0 0 0 0 4.3427 -0.7315 -1.2888 H 0 0 0 0 0 0 1.5991 -2.5494 -2.7543 H 0 0 0 0 0 0 -0.2410 -1.3867 -3.9293 H 0 0 0 0 0 0 3.1529 1.2640 -1.4415 H 0 0 0 0 0 0 0.3409 4.3552 -3.3590 H 0 0 0 0 0 0 0.9729 3.2663 -4.5833 H 0 0 0 0 0 0 -1.3361 2.6008 -2.6512 H 0 0 0 0 0 0 -1.5319 3.0251 -4.3441 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04418078 > 1.37567 > 8.37512e-05 > 1 > ZINC04418078-1317 $$$$ ZINC04423500 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.5464 0.1966 0.0941 C 0 0 0 0 0 0 5.1029 0.6499 0.0252 C 0 0 0 0 0 0 4.0590 -0.2866 0.1336 C 0 0 0 0 0 0 2.7170 0.1330 0.0635 C 0 0 0 0 0 0 2.3830 1.5011 -0.1231 C 0 0 0 0 0 0 3.4511 2.4292 -0.2239 C 0 0 0 0 0 0 4.7933 2.0102 -0.1548 C 0 0 0 0 0 0 1.0165 1.9621 -0.1800 N 0 0 0 0 0 0 0.6590 3.4029 -0.0434 C 0 0 2 0 0 0 1.0936 3.8265 0.8635 H 0 0 0 0 0 0 -0.8392 3.3790 0.0676 C 0 0 0 0 0 0 -1.7410 4.4349 0.2884 C 0 0 0 0 0 0 -3.1201 4.1217 0.3126 C 0 0 0 0 0 0 -3.5629 2.7889 0.1153 C 0 0 0 0 0 0 -2.6330 1.7467 -0.1075 C 0 0 0 0 0 0 -1.2689 2.0854 -0.1247 C 0 0 0 0 0 0 -0.1016 1.1933 -0.3207 C 0 0 0 0 0 0 -0.2065 -0.0129 -0.5504 O 0 0 0 0 0 0 1.0163 4.1636 -1.1828 O 0 0 0 0 0 0 6.9089 -0.0543 -0.9030 H 0 0 0 0 0 0 7.1826 0.9814 0.5042 H 0 0 0 0 0 0 6.6479 -0.6842 0.7287 H 0 0 0 0 0 0 4.2803 -1.3352 0.2721 H 0 0 0 0 0 0 1.9624 -0.6310 0.1678 H 0 0 0 0 0 0 3.2698 3.4830 -0.3695 H 0 0 0 0 0 0 5.5838 2.7412 -0.2452 H 0 0 0 0 0 0 -1.3953 5.4483 0.4354 H 0 0 0 0 0 0 -3.8452 4.9052 0.4816 H 0 0 0 0 0 0 -4.6202 2.5660 0.1359 H 0 0 0 0 0 0 -2.9519 0.7245 -0.2580 H 0 0 0 0 0 0 0.2491 4.6423 -1.4610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 M END > ZINC04423500 > 9_S_19_8_11_10 > 43.9264 > 0.000131038 > 1 > 9_S_19_8_11_10 > 9_S_19_8_11_10 > ZINC04423500-1318 $$$$ ZINC04428134 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.2749 10.8649 0.0910 C 0 0 0 0 0 0 -1.7471 10.9699 0.0780 C 0 0 0 0 0 0 -1.1876 9.6671 0.0656 O 0 0 0 0 0 0 0.1445 9.5356 0.0532 C 0 0 0 0 0 0 0.9591 10.4573 0.0514 O 0 0 0 0 0 0 0.3811 8.2250 0.0436 N 0 0 0 0 0 0 1.5531 7.5796 0.0297 C 0 0 0 0 0 0 2.6753 8.0907 0.0229 O 0 0 0 0 0 0 1.3826 6.0800 0.0225 C 0 0 0 0 0 0 2.5133 5.2382 0.0078 C 0 0 0 0 0 0 2.3343 3.8453 0.0013 C 0 0 0 0 0 0 1.0227 3.3371 0.0097 C 0 0 0 0 0 0 0.7984 1.9445 0.0036 C 0 0 0 0 0 0 -0.5182 1.4466 0.0122 C 0 0 0 0 0 0 -1.6053 2.3400 0.0268 C 0 0 0 0 0 0 -1.3721 3.7293 0.0328 C 0 0 0 0 0 0 -0.0640 4.2494 0.0244 C 0 0 0 0 0 0 0.1181 5.5844 0.0306 N 0 0 0 0 0 0 -3.7306 11.8551 0.1007 H 0 0 0 0 0 0 -3.6392 10.3377 -0.7909 H 0 0 0 0 0 0 -3.6234 10.3277 0.9733 H 0 0 0 0 0 0 -1.3989 11.5134 0.9577 H 0 0 0 0 0 0 -1.4146 11.5234 -0.8016 H 0 0 0 0 0 0 -0.3988 7.5833 0.0467 H 0 0 0 0 0 0 3.5056 5.6720 0.0017 H 0 0 0 0 0 0 3.1879 3.1836 -0.0099 H 0 0 0 0 0 0 1.6306 1.2561 -0.0076 H 0 0 0 0 0 0 -0.6950 0.3791 0.0075 H 0 0 0 0 0 0 -2.6173 1.9606 0.0334 H 0 0 0 0 0 0 -2.2049 4.4143 0.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 M END > ZINC04428134 > -52.5866 > 0.000143848 > 1 > ZINC04428134-1319 $$$$ ZINC04442999 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5415 9.2938 -1.3404 C 0 0 0 0 0 0 4.1654 9.3574 -0.7495 C 0 0 0 0 0 0 3.3652 10.5407 -0.7367 C 0 0 0 0 0 0 2.1434 10.3616 -0.1449 C 0 0 0 0 0 0 1.9372 8.7293 0.4175 S 0 0 0 0 0 0 3.5260 8.2907 -0.1630 C 0 0 0 0 0 0 4.0544 6.9674 0.0001 C 0 0 0 0 0 0 3.5174 5.7309 -0.1103 C 0 0 0 0 0 0 4.2348 4.5119 0.1943 C 0 0 0 0 0 0 5.3858 4.3713 0.6009 O 0 0 0 0 0 0 3.3874 3.5207 -0.0422 N 0 0 0 0 0 0 2.1551 3.9863 -0.4851 N 0 0 0 0 0 0 2.1920 5.3303 -0.5663 C 0 0 0 0 0 0 1.2792 6.0394 -0.9870 O 0 0 0 0 0 0 1.0967 3.0880 -0.8093 C 0 0 0 0 0 0 1.3989 1.7919 -1.2910 C 0 0 0 0 0 0 0.3664 0.8826 -1.5932 C 0 0 0 0 0 0 -0.9783 1.2561 -1.4126 C 0 0 0 0 0 0 -1.2899 2.5407 -0.9299 C 0 0 0 0 0 0 -0.2589 3.4513 -0.6277 C 0 0 0 0 0 0 5.6221 8.4816 -2.0632 H 0 0 0 0 0 0 5.7999 10.2179 -1.8575 H 0 0 0 0 0 0 6.2930 9.1273 -0.5685 H 0 0 0 0 0 0 3.7093 11.4737 -1.1595 H 0 0 0 0 0 0 1.3498 11.0808 -0.0066 H 0 0 0 0 0 0 5.0758 6.9833 0.3539 H 0 0 0 0 0 0 3.4770 2.5275 0.0943 H 0 0 0 0 0 0 2.4213 1.4847 -1.4529 H 0 0 0 0 0 0 0.6055 -0.1020 -1.9686 H 0 0 0 0 0 0 -1.7709 0.5594 -1.6463 H 0 0 0 0 0 0 -2.3214 2.8311 -0.7907 H 0 0 0 0 0 0 -0.5232 4.4301 -0.2530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04442999 > 14.5734 > 5.94834e-05 > 1 > ZINC04442999-1320 $$$$ ZINC04443212 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.3828 -1.5171 -0.7238 C 0 0 0 0 0 0 -4.4578 -0.6432 0.0983 C 0 0 0 0 0 0 -4.8900 0.4883 0.6972 C 0 0 0 0 0 0 -3.9642 1.2932 1.4837 C 0 0 0 0 0 0 -4.2626 2.3394 2.0533 O 0 0 0 0 0 0 -2.7106 0.8084 1.5420 N 0 0 0 0 0 0 -2.2660 -0.3522 0.8993 C 0 0 0 0 0 0 -3.1237 -1.0468 0.2176 N 0 0 0 0 0 0 -2.0570 1.3023 2.1249 H 0 0 0 0 0 0 -0.9205 -0.6844 1.0703 N 0 0 0 0 0 0 0.0401 0.1228 0.7452 C 0 0 0 0 0 0 -0.0294 1.3649 0.1061 N 0 0 0 0 0 0 -0.8735 1.7596 -0.2772 H 0 0 0 0 0 0 1.1057 2.0427 -0.1408 C 0 0 0 0 0 0 1.2248 3.2967 -0.7682 C 0 0 0 0 0 0 2.5183 3.8421 -0.9364 C 0 0 0 0 0 0 3.6640 3.1416 -0.4857 C 0 0 0 0 0 0 3.5331 1.8823 0.1410 C 0 0 0 0 0 0 2.2387 1.3614 0.2974 C 0 0 0 0 0 0 1.8153 -0.1588 1.0257 S 0 0 0 0 0 0 -6.2003 -1.8916 -0.1070 H 0 0 0 0 0 0 -5.8075 -0.9506 -1.5530 H 0 0 0 0 0 0 -4.8507 -2.3752 -1.1369 H 0 0 0 0 0 0 -5.9200 0.8022 0.6071 H 0 0 0 0 0 0 0.3569 3.8384 -1.1150 H 0 0 0 0 0 0 2.6349 4.8044 -1.4147 H 0 0 0 0 0 0 4.6459 3.5718 -0.6224 H 0 0 0 0 0 0 4.3965 1.3343 0.4885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC04443212 > -2.51336 > 8.63263e-05 > 1 > ZINC04443212-1321 $$$$ ZINC04443212 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.5822 -1.9617 0.3418 C 0 0 0 0 0 0 -4.5900 -0.8213 0.2922 C 0 0 0 0 0 0 -5.0049 0.5168 0.3034 C 0 0 0 0 0 0 -3.9833 1.4669 0.2583 C 0 0 0 0 0 0 -4.2821 2.7925 0.2644 O 0 0 0 0 0 0 -2.6931 1.1184 0.2086 N 0 0 0 0 0 0 -2.3883 -0.1873 0.2035 C 0 0 0 0 0 0 -3.2947 -1.1572 0.2444 N 0 0 0 0 0 0 -5.2104 2.9437 0.3011 H 0 0 0 0 0 0 -1.0545 -0.6432 0.1534 N 0 0 0 0 0 0 -0.0098 0.1255 0.1083 C 0 0 0 0 0 0 0.0328 1.5160 0.0993 N 0 0 0 0 0 0 -0.8514 2.0224 0.1314 H 0 0 0 0 0 0 1.2091 2.1600 0.0496 C 0 0 0 0 0 0 1.4232 3.5498 0.0338 C 0 0 0 0 0 0 2.7555 4.0199 -0.0211 C 0 0 0 0 0 0 3.8428 3.1121 -0.0591 C 0 0 0 0 0 0 3.6143 1.7177 -0.0427 C 0 0 0 0 0 0 2.2832 1.2738 0.0120 C 0 0 0 0 0 0 1.7394 -0.3816 0.0421 S 0 0 0 0 0 0 -5.7827 -2.2374 1.3768 H 0 0 0 0 0 0 -6.5218 -1.6822 -0.1338 H 0 0 0 0 0 0 -5.1875 -2.8372 -0.1751 H 0 0 0 0 0 0 -6.0508 0.7774 0.3455 H 0 0 0 0 0 0 0.5953 4.2433 0.0627 H 0 0 0 0 0 0 2.9459 5.0835 -0.0342 H 0 0 0 0 0 0 4.8551 3.4880 -0.1009 H 0 0 0 0 0 0 4.4323 1.0132 -0.0712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC04443212 > -88.1486 > 0.0001231 > 1 > ZINC04443212-1322 $$$$ ZINC04443213 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.5969 1.2530 -0.0008 C 0 0 0 0 0 0 1.1669 1.7538 -0.0023 C 0 0 0 0 0 0 0.1148 0.9083 -0.0298 C 0 0 0 0 0 0 -1.2407 1.4395 -0.0299 C 0 0 0 0 0 0 -2.2570 0.7495 -0.0537 O 0 0 0 0 0 0 -1.3145 2.7824 -0.0013 N 0 0 0 0 0 0 -0.2228 3.6604 0.0272 C 0 0 0 0 0 0 0.9658 3.1375 0.0261 N 0 0 0 0 0 0 -2.2387 3.1799 -0.0007 H 0 0 0 0 0 0 -0.4211 5.0508 0.0557 N 0 0 0 0 0 0 -1.5693 5.6478 0.0588 C 0 0 0 0 0 0 -1.6534 7.0313 0.0882 N 0 0 0 0 0 0 -0.8244 7.6050 0.1078 H 0 0 0 0 0 0 -2.8548 7.6349 0.0909 C 0 0 0 0 0 0 -3.1121 9.0178 0.1188 C 0 0 0 0 0 0 -4.4586 9.4491 0.1166 C 0 0 0 0 0 0 -5.5196 8.5108 0.0870 C 0 0 0 0 0 0 -5.2498 7.1243 0.0592 C 0 0 0 0 0 0 -3.9051 6.7203 0.0620 C 0 0 0 0 0 0 -3.3130 5.0842 0.0315 S 0 0 0 0 0 0 2.7953 0.6644 -0.8969 H 0 0 0 0 0 0 3.3049 2.0826 0.0234 H 0 0 0 0 0 0 2.7799 0.6259 0.8721 H 0 0 0 0 0 0 0.2647 -0.1613 -0.0518 H 0 0 0 0 0 0 -2.3076 9.7383 0.1414 H 0 0 0 0 0 0 -4.6809 10.5065 0.1377 H 0 0 0 0 0 0 -6.5433 8.8573 0.0857 H 0 0 0 0 0 0 -6.0482 6.3973 0.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 M END > ZINC04443213 > -11.7095 > 0.000111207 > 1 > ZINC04443213-1323 $$$$ ZINC04443487 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -5.8528 4.1939 1.8122 C 0 0 0 0 0 0 -5.0186 3.4958 0.8597 N 0 0 0 0 0 0 -5.0708 3.4354 -0.4746 C 0 0 0 0 0 0 -4.1229 2.6808 -1.0149 N 0 0 0 0 0 0 -3.4839 2.2890 0.1252 C 0 0 0 0 0 0 -3.9810 2.7360 1.2778 N 0 0 0 0 0 0 -2.4241 1.3908 0.0879 N 0 0 0 0 0 0 -1.2083 1.8331 0.0617 C 0 0 0 0 0 0 -0.7015 3.2461 0.0543 C 0 0 0 0 0 0 -1.2779 4.5358 0.0672 C 0 0 0 0 0 0 -0.4366 5.6757 0.0523 C 0 0 0 0 0 0 0.9744 5.5428 0.0233 C 0 0 0 0 0 0 1.5715 4.2633 0.0078 C 0 0 0 0 0 0 0.6877 3.1775 0.0240 C 0 0 0 0 0 0 1.0510 1.8376 0.0113 C 0 0 0 0 0 0 2.4242 1.5256 -0.0196 C 0 0 0 0 0 0 3.3664 2.5832 -0.0363 C 0 0 0 0 0 0 2.9462 3.9382 -0.0228 C 0 0 0 0 0 0 -0.0478 1.0694 0.0318 N 0 0 0 0 0 0 -6.3360 3.4731 2.4724 H 0 0 0 0 0 0 -5.2407 4.8705 2.4091 H 0 0 0 0 0 0 -6.6178 4.7697 1.2911 H 0 0 0 0 0 0 -5.8163 3.9509 -1.0623 H 0 0 0 0 0 0 -2.3483 4.6647 0.0879 H 0 0 0 0 0 0 -0.8786 6.6613 0.0626 H 0 0 0 0 0 0 1.5953 6.4266 0.0120 H 0 0 0 0 0 0 2.7594 0.4989 -0.0306 H 0 0 0 0 0 0 4.4220 2.3548 -0.0600 H 0 0 0 0 0 0 3.6837 4.7274 -0.0366 H 0 0 0 0 0 0 -0.0053 0.0634 0.0240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04443487 > 41.5097 > 0.000173377 > 1 > ZINC04443487-1324 $$$$ ZINC04450735 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 8.2266 3.3123 -0.5938 C 0 0 0 0 0 0 7.1020 2.4355 -0.2538 N 0 0 0 0 0 0 5.9915 2.3348 -1.0119 C 0 0 0 0 0 0 5.7625 3.0095 -2.0157 O 0 0 0 0 0 0 4.9429 1.3319 -0.5035 C 0 0 1 0 0 0 4.9315 0.4796 -1.1838 H 0 0 0 0 0 0 5.5790 0.8168 1.1004 S 0 0 0 0 0 0 7.0585 1.7137 0.8744 C 0 0 0 0 0 0 7.9629 1.6758 1.7080 O 0 0 0 0 0 0 3.6061 1.9096 -0.3894 N 0 0 0 0 0 0 2.4255 1.3012 -0.1415 C 0 0 0 0 0 0 2.3742 -0.0869 0.1223 C 0 0 0 0 0 0 1.1471 -0.7280 0.3691 C 0 0 0 0 0 0 -0.0486 0.0100 0.3533 C 0 0 0 0 0 0 -0.0197 1.3938 0.0919 C 0 0 0 0 0 0 1.2164 2.0504 -0.1561 C 0 0 0 0 0 0 1.2044 3.4455 -0.4090 C 0 0 0 0 0 0 -0.0062 4.1652 -0.4196 C 0 0 0 0 0 0 -1.2228 3.5032 -0.1764 C 0 0 0 0 0 0 -1.2290 2.1201 0.0798 C 0 0 0 0 0 0 8.1188 4.2718 -0.0872 H 0 0 0 0 0 0 9.1789 2.8750 -0.2894 H 0 0 0 0 0 0 8.2865 3.5021 -1.6668 H 0 0 0 0 0 0 3.5394 2.8085 -0.8519 H 0 0 0 0 0 0 3.2723 -0.6844 0.1357 H 0 0 0 0 0 0 1.1238 -1.7892 0.5688 H 0 0 0 0 0 0 -0.9869 -0.4913 0.5429 H 0 0 0 0 0 0 2.1182 3.9884 -0.5932 H 0 0 0 0 0 0 -0.0002 5.2282 -0.6134 H 0 0 0 0 0 0 -2.1512 4.0561 -0.1844 H 0 0 0 0 0 0 -2.1679 1.6198 0.2676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04450735 > 5_R_7_10_3_6 > 23.5764 > 9.70244e-05 > 1 > 5_R_7_10_3_6 > 5_R_7_10_3_6 > ZINC04450735-1325 $$$$ ZINC04451727 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.4608 -2.9522 -2.5576 C 0 0 0 0 0 0 1.0319 -2.7756 -2.7639 C 0 0 0 0 0 0 1.7520 -3.4152 -3.7200 C 0 0 0 0 0 0 3.1975 -3.2236 -3.8909 C 0 0 0 0 0 0 3.8902 -2.3849 -3.0884 C 0 0 0 0 0 0 3.1785 -1.6699 -2.0450 C 0 0 0 0 0 0 3.5606 -0.7926 -1.1265 C 0 0 0 0 0 0 2.3623 -0.4690 -0.3555 C 0 0 0 0 0 0 2.3056 0.2773 0.6198 O 0 0 0 0 0 0 1.2927 -1.1652 -0.9057 N 0 0 0 0 0 0 1.7598 -1.8512 -1.8638 C 0 0 0 0 0 0 4.8498 -0.3297 -0.8729 N 0 0 0 0 0 0 5.2543 0.9210 -0.5656 C 0 0 0 0 0 0 4.4503 2.0618 -0.7853 C 0 0 0 0 0 0 4.9279 3.3481 -0.4686 C 0 0 0 0 0 0 6.2282 3.5189 0.0657 C 0 0 0 0 0 0 7.0313 2.3802 0.2672 C 0 0 0 0 0 0 6.5533 1.0941 -0.0483 C 0 0 0 0 0 0 6.7759 4.7365 0.4033 O 0 0 0 0 0 0 5.9726 5.8973 0.2486 C 0 0 0 0 0 0 -0.6613 -3.3323 -1.5552 H 0 0 0 0 0 0 -0.9732 -1.9957 -2.6671 H 0 0 0 0 0 0 -0.8825 -3.6512 -3.2797 H 0 0 0 0 0 0 1.2425 -4.0959 -4.3865 H 0 0 0 0 0 0 3.7151 -3.7592 -4.6743 H 0 0 0 0 0 0 4.9519 -2.2421 -3.2233 H 0 0 0 0 0 0 5.5944 -0.9919 -1.0252 H 0 0 0 0 0 0 3.4605 1.9674 -1.2054 H 0 0 0 0 0 0 4.2747 4.1873 -0.6492 H 0 0 0 0 0 0 8.0258 2.4973 0.6716 H 0 0 0 0 0 0 7.1937 0.2419 0.1231 H 0 0 0 0 0 0 5.6972 6.0550 -0.7950 H 0 0 0 0 0 0 5.0689 5.8411 0.8571 H 0 0 0 0 0 0 6.5360 6.7710 0.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04451727 > 36.5501 > 7.04952e-05 > 1 > ZINC04451727-1326 $$$$ ZINC04464149 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.6112 -6.2157 1.0612 C 0 0 0 0 0 0 -1.3609 -4.8175 0.5704 C 0 0 0 0 0 0 0.0115 -4.3383 0.2664 C 0 0 0 0 0 0 1.1059 -5.2348 0.2415 C 0 0 0 0 0 0 2.3795 -4.7961 -0.1636 C 0 0 0 0 0 0 2.5619 -3.4648 -0.5738 C 0 0 0 0 0 0 1.4804 -2.5648 -0.5456 C 0 0 0 0 0 0 0.2057 -2.9715 -0.0773 C 0 0 0 0 0 0 -1.0040 -2.0573 0.0062 C 0 0 0 0 0 0 -1.0161 -0.7612 0.0775 N 0 0 0 0 0 0 0.1279 0.0033 0.3098 C 0 0 0 0 0 0 0.5090 0.9744 -0.6521 C 0 0 0 0 0 0 1.6486 1.7864 -0.4524 C 0 0 0 0 0 0 2.3778 1.6101 0.7335 C 0 0 0 0 0 0 2.0015 0.6845 1.6840 C 0 0 0 0 0 0 0.8734 -0.1328 1.5101 C 0 0 0 0 0 0 2.8685 0.7260 2.7275 O 0 0 0 0 0 0 3.8090 1.7180 2.4052 C 0 0 0 0 0 0 3.4932 2.2615 1.1490 O 0 0 0 0 0 0 -2.2081 -2.7553 0.0039 N 0 0 0 0 0 0 -3.0399 -2.1881 -0.0720 H 0 0 0 0 0 0 -2.3756 -4.0326 0.3980 N 0 0 0 0 0 0 -1.0710 -6.4016 1.9895 H 0 0 0 0 0 0 -2.6709 -6.3858 1.2560 H 0 0 0 0 0 0 -1.2920 -6.9503 0.3222 H 0 0 0 0 0 0 0.9791 -6.2730 0.5088 H 0 0 0 0 0 0 3.2095 -5.4877 -0.1866 H 0 0 0 0 0 0 3.5312 -3.1303 -0.9149 H 0 0 0 0 0 0 1.6541 -1.5588 -0.8911 H 0 0 0 0 0 0 -0.0751 1.0931 -1.5532 H 0 0 0 0 0 0 1.9479 2.5219 -1.1837 H 0 0 0 0 0 0 0.5924 -0.8463 2.2704 H 0 0 0 0 0 0 4.8071 1.2797 2.3743 H 0 0 0 0 0 0 3.7831 2.5044 3.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC04464149 > 41.2061 > 0.000118208 > 1 > ZINC04464149-1327 $$$$ ZINC04464159 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7456 3.6317 0.4496 C 0 0 0 0 0 0 1.3819 3.0345 0.2434 C 0 0 0 0 0 0 0.2495 3.8490 -0.2662 C 0 0 0 0 0 0 0.4590 5.1606 -0.7538 C 0 0 0 0 0 0 -0.5960 5.8809 -1.3426 C 0 0 0 0 0 0 -1.8612 5.2841 -1.4738 C 0 0 0 0 0 0 -2.0800 3.9825 -0.9858 C 0 0 0 0 0 0 -1.0472 3.2667 -0.3297 C 0 0 0 0 0 0 -1.2089 1.8708 0.2464 C 0 0 0 0 0 0 -2.3085 1.2834 0.6086 N 0 0 0 0 0 0 -3.5325 1.9459 0.7155 C 0 0 0 0 0 0 -4.6215 1.5040 -0.0641 C 0 0 0 0 0 0 -5.8731 2.1420 0.0364 C 0 0 0 0 0 0 -6.0474 3.2169 0.9289 C 0 0 0 0 0 0 -4.9736 3.6479 1.7294 C 0 0 0 0 0 0 -3.7211 3.0084 1.6307 C 0 0 0 0 0 0 -5.1556 4.6842 2.5971 O 0 0 0 0 0 0 0.0025 1.1988 0.3796 N 0 0 0 0 0 0 -0.0651 0.2234 0.6319 H 0 0 0 0 0 0 1.2123 1.7781 0.5039 N 0 0 0 0 0 0 3.1567 3.9965 -0.4915 H 0 0 0 0 0 0 2.7009 4.4631 1.1530 H 0 0 0 0 0 0 3.4456 2.8974 0.8502 H 0 0 0 0 0 0 1.4339 5.6218 -0.7055 H 0 0 0 0 0 0 -0.4275 6.8795 -1.7196 H 0 0 0 0 0 0 -2.6673 5.8213 -1.9532 H 0 0 0 0 0 0 -3.0572 3.5504 -1.1285 H 0 0 0 0 0 0 -4.4954 0.6761 -0.7471 H 0 0 0 0 0 0 -6.7012 1.8044 -0.5688 H 0 0 0 0 0 0 -7.0077 3.7059 1.0063 H 0 0 0 0 0 0 -2.8951 3.3304 2.2472 H 0 0 0 0 0 0 -4.3866 4.8832 3.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC04464159 > 28.8774 > 8.28218e-05 > 1 > ZINC04464159-1328 $$$$ ZINC04466101 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1836 3.6325 0.3235 C 0 0 0 0 0 0 -1.2063 2.1299 0.1282 C 0 0 0 0 0 0 -2.4293 1.4312 -0.0113 C 0 0 0 0 0 0 -2.4459 0.0267 -0.1936 C 0 0 0 0 0 0 -1.2392 -0.7059 -0.2400 C 0 0 0 0 0 0 -0.0356 0.0062 -0.0997 C 0 0 0 0 0 0 -0.0076 1.3918 0.0807 C 0 0 0 0 0 0 1.2930 1.8855 0.1967 N 0 0 0 0 0 0 2.0091 0.8470 0.0907 C 0 0 0 0 0 0 1.3339 -0.4520 -0.1038 C 0 0 0 0 0 0 1.7867 -1.6558 -0.2409 N 0 0 0 0 0 0 3.1224 -1.9033 -0.2155 N 0 0 0 0 0 0 3.6816 -3.1123 -0.3545 C 0 0 0 0 0 0 3.0200 -4.1421 -0.4853 O 0 0 0 0 0 0 5.1610 -3.1283 -0.2864 C 0 0 0 0 0 0 6.1119 -2.1013 -0.5626 C 0 0 0 0 0 0 7.3442 -2.6522 -0.3583 C 0 0 0 0 0 0 7.2289 -3.9523 0.0182 O 0 0 0 0 0 0 5.8958 -4.2378 0.0527 C 0 0 0 0 0 0 5.5518 -5.6391 0.4395 C 0 0 0 0 0 0 3.3827 0.8564 0.1463 O 0 0 0 0 0 0 -0.6260 4.1073 -0.4841 H 0 0 0 0 0 0 -2.1902 4.0503 0.3371 H 0 0 0 0 0 0 -0.6965 3.8807 1.2668 H 0 0 0 0 0 0 -3.3657 1.9697 0.0209 H 0 0 0 0 0 0 -3.3894 -0.4896 -0.2982 H 0 0 0 0 0 0 -1.2351 -1.7778 -0.3784 H 0 0 0 0 0 0 3.7140 -1.0939 -0.0790 H 0 0 0 0 0 0 5.9195 -1.0866 -0.8779 H 0 0 0 0 0 0 8.3574 -2.2845 -0.4372 H 0 0 0 0 0 0 5.0849 -6.1633 -0.3946 H 0 0 0 0 0 0 6.4395 -6.1977 0.7360 H 0 0 0 0 0 0 4.8512 -5.6486 1.2744 H 0 0 0 0 0 0 3.5826 1.7699 0.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04466101 > 34.9363 > 7.30992e-05 > 1 > ZINC04466101-1329 $$$$ ZINC04469683 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6014 11.8650 -0.0585 C 0 0 0 0 0 0 -3.7034 10.3422 0.1131 C 0 0 2 0 0 0 -3.8986 10.1474 1.1699 H 0 0 0 0 0 0 -2.3795 9.6409 -0.2540 C 0 0 0 0 0 0 -2.5264 8.1253 -0.2740 C 0 0 0 0 0 0 -3.7123 7.4863 -0.4007 C 0 0 0 0 0 0 -3.6755 6.0025 -0.3801 C 0 0 0 0 0 0 -2.5915 5.3286 -0.2519 N 0 0 0 0 0 0 -1.3657 6.0105 -0.1201 C 0 0 0 0 0 0 -0.2011 5.4689 0.0238 N 0 0 0 0 0 0 -0.0911 4.0757 0.0363 C 0 0 0 0 0 0 -0.2792 3.3125 -1.1391 C 0 0 0 0 0 0 -0.1361 1.9116 -1.1070 C 0 0 0 0 0 0 0.2070 1.2665 0.0954 C 0 0 0 0 0 0 0.4109 2.0215 1.2651 C 0 0 0 0 0 0 0.2675 3.4225 1.2342 C 0 0 0 0 0 0 0.3455 -0.0797 0.1258 F 0 0 0 0 0 0 -1.3466 7.4016 -0.1335 N 0 0 0 0 0 0 -0.4672 7.8872 -0.0347 H 0 0 0 0 0 0 -4.9778 8.2379 -0.5524 C 0 0 0 0 0 0 -6.0873 7.7083 -0.5984 O 0 0 0 0 0 0 -4.8851 9.7612 -0.6897 C 0 0 0 0 0 0 -4.5237 12.3586 0.2506 H 0 0 0 0 0 0 -2.7929 12.2774 0.5464 H 0 0 0 0 0 0 -3.4119 12.1394 -1.0970 H 0 0 0 0 0 0 -1.5902 9.9357 0.4396 H 0 0 0 0 0 0 -2.0603 9.9569 -1.2487 H 0 0 0 0 0 0 -4.6432 5.5043 -0.4833 H 0 0 0 0 0 0 -0.5412 3.8017 -2.0655 H 0 0 0 0 0 0 -0.2881 1.3295 -2.0031 H 0 0 0 0 0 0 0.6787 1.5230 2.1842 H 0 0 0 0 0 0 0.4287 3.9968 2.1344 H 0 0 0 0 0 0 -4.7824 10.0020 -1.7479 H 0 0 0 0 0 0 -5.8247 10.2008 -0.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC04469683 > 2_R_22_4_1_3 > 8.64574 > 0.000165793 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC04469683-1330 $$$$ ZINC04480088 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.4557 -1.0026 0.8664 C 0 0 0 0 0 0 -3.7671 0.2033 1.1955 C 0 0 0 0 0 0 -2.5204 0.2881 0.6303 C 0 0 0 0 0 0 -2.1762 -1.1290 -0.3428 S 0 0 0 0 0 0 -3.7269 -1.8247 0.0464 C 0 0 0 0 0 0 -1.5121 1.3683 0.7213 C 0 0 0 0 0 0 -1.8186 2.4400 1.2392 O 0 0 0 0 0 0 -0.2800 1.0799 0.2683 N 0 0 0 0 0 0 0.8940 1.8922 0.2458 C 0 0 0 0 0 0 0.7975 3.3039 0.1492 C 0 0 0 0 0 0 1.9463 4.1136 0.1265 C 0 0 0 0 0 0 3.2261 3.5120 0.1685 C 0 0 0 0 0 0 3.3328 2.1147 0.2580 C 0 0 0 0 0 0 2.1869 1.2862 0.2852 C 0 0 0 0 0 0 2.3900 -0.1801 0.3572 N 0 3 0 0 0 0 3.4310 -0.5913 0.8593 O 0 0 0 0 0 0 1.5272 -0.9233 -0.1041 O 0 5 0 0 0 0 4.3758 4.2666 0.1252 O 0 0 0 0 0 0 4.1858 5.6079 -0.3134 C 0 0 0 0 0 0 2.9683 6.2156 0.4003 C 0 0 0 0 0 0 1.8011 5.4798 0.0517 O 0 0 0 0 0 0 -5.4478 -1.2179 1.2377 H 0 0 0 0 0 0 -4.1958 0.9672 1.8286 H 0 0 0 0 0 0 -4.0034 -2.7898 -0.3549 H 0 0 0 0 0 0 -0.1518 0.1169 -0.0189 H 0 0 0 0 0 0 -0.1624 3.7957 0.0948 H 0 0 0 0 0 0 4.3173 1.6713 0.2904 H 0 0 0 0 0 0 4.0502 5.6280 -1.3957 H 0 0 0 0 0 0 5.0841 6.1835 -0.0895 H 0 0 0 0 0 0 2.8324 7.2557 0.1034 H 0 0 0 0 0 0 3.1056 6.2031 1.4825 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04480088 > 31.2793 > 0.000121764 > 1 > ZINC04480088-1331 $$$$ ZINC04488108 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.8105 -5.7144 0.4919 C 0 0 0 0 0 0 -5.3525 -5.7498 0.4507 N 0 0 0 0 0 0 -4.5482 -4.6228 0.2458 C 0 0 0 0 0 0 -4.8822 -3.2748 0.0452 C 0 0 0 0 0 0 -3.8159 -2.3624 -0.1328 C 0 0 0 0 0 0 -2.4568 -2.7998 -0.1155 C 0 0 0 0 0 0 -2.1610 -4.1700 0.0998 C 0 0 0 0 0 0 -3.2402 -5.0527 0.2732 C 0 0 0 0 0 0 -3.2712 -6.4350 0.4948 N 0 0 0 0 0 0 -4.5599 -6.8369 0.5995 C 0 0 0 0 0 0 -4.9422 -7.9887 0.7971 O 0 0 0 0 0 0 -2.0805 -7.2729 0.5915 C 0 0 0 0 0 0 -1.3491 -1.9227 -0.2761 N 0 0 0 0 0 0 -1.3013 -0.6678 -0.7516 C 0 0 0 0 0 0 -2.2680 -0.0253 -1.1573 O 0 0 0 0 0 0 0.0525 -0.0799 -0.7729 C 0 0 0 0 0 0 0.4808 1.1525 -1.1848 C 0 0 0 0 0 0 1.8893 1.1847 -0.9835 C 0 0 0 0 0 0 2.2222 -0.0331 -0.4621 C 0 0 0 0 0 0 1.1160 -0.8166 -0.3273 O 0 0 0 0 0 0 -7.2068 -5.3295 -0.4478 H 0 0 0 0 0 0 -7.2325 -6.7082 0.6525 H 0 0 0 0 0 0 -7.1509 -5.0700 1.3024 H 0 0 0 0 0 0 -5.9101 -2.9434 0.0298 H 0 0 0 0 0 0 -4.0691 -1.3224 -0.2753 H 0 0 0 0 0 0 -1.1452 -4.5359 0.1261 H 0 0 0 0 0 0 -1.4533 -6.9462 1.4209 H 0 0 0 0 0 0 -2.3391 -8.3201 0.7585 H 0 0 0 0 0 0 -1.4997 -7.2141 -0.3290 H 0 0 0 0 0 0 -0.4383 -2.2883 -0.0428 H 0 0 0 0 0 0 -0.1559 1.9303 -1.5824 H 0 0 0 0 0 0 2.5714 1.9961 -1.1937 H 0 0 0 0 0 0 3.1527 -0.4840 -0.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC04488108 > 43.6712 > 7.91215e-05 > 1 > ZINC04488108-1332 $$$$ ZINC04488501 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.6409 5.3053 -3.8963 C 0 0 0 0 0 0 -4.4584 5.4149 -2.7062 N 0 0 0 0 0 0 -4.2678 4.9798 -1.4561 C 0 0 0 0 0 0 -5.2790 5.3027 -0.6690 N 0 0 0 0 0 0 -6.1370 5.9811 -1.5184 N 0 0 0 0 0 0 -5.6544 6.0506 -2.7285 N 0 0 0 0 0 0 -3.1278 4.2852 -1.0884 N 0 0 0 0 0 0 -2.7038 3.7404 0.1835 C 0 0 0 0 0 0 -1.3360 3.0873 0.0912 C 0 0 0 0 0 0 -1.2722 1.6785 0.0535 C 0 0 0 0 0 0 -0.0333 1.0198 -0.0446 C 0 0 0 0 0 0 1.1558 1.7672 -0.1108 C 0 0 0 0 0 0 1.1094 3.1754 -0.0812 C 0 0 0 0 0 0 -0.1381 3.8480 0.0195 C 0 0 0 0 0 0 -0.1495 5.2636 0.0425 C 0 0 0 0 0 0 1.0530 5.9927 -0.0309 C 0 0 0 0 0 0 2.2830 5.3175 -0.1286 C 0 0 0 0 0 0 2.3105 3.9111 -0.1537 C 0 0 0 0 0 0 -3.4964 4.2535 -4.1423 H 0 0 0 0 0 0 -4.1257 5.8039 -4.7362 H 0 0 0 0 0 0 -2.6725 5.7718 -3.7167 H 0 0 0 0 0 0 -2.4561 4.1333 -1.8237 H 0 0 0 0 0 0 -3.4431 3.0102 0.5163 H 0 0 0 0 0 0 -2.6958 4.5250 0.9414 H 0 0 0 0 0 0 -2.1801 1.0945 0.1002 H 0 0 0 0 0 0 0.0051 -0.0596 -0.0690 H 0 0 0 0 0 0 2.1034 1.2538 -0.1855 H 0 0 0 0 0 0 -1.0755 5.8135 0.1170 H 0 0 0 0 0 0 1.0304 7.0727 -0.0095 H 0 0 0 0 0 0 3.2054 5.8775 -0.1826 H 0 0 0 0 0 0 3.2591 3.3997 -0.2282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC04488501 > -6.44203 > 8.84425e-05 > 1 > ZINC04488501-1333 $$$$ ZINC04512103 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2941 -1.2749 -0.1944 C 0 0 0 0 0 0 0.8786 -0.8168 -0.1413 C 0 0 0 0 0 0 0.2900 0.3562 0.2364 C 0 0 0 0 0 0 -1.0951 0.1014 0.0338 C 0 0 0 0 0 0 -1.3263 -1.1132 -0.4242 N 0 0 0 0 0 0 -0.0657 -1.7102 -0.5400 O 0 0 0 0 0 0 -2.1612 0.9924 0.2716 N 0 0 0 0 0 0 -2.1327 2.2570 0.7247 C 0 0 0 0 0 0 -1.1050 2.8642 1.0200 O 0 0 0 0 0 0 -3.4789 2.9821 0.8797 C 0 0 0 0 0 0 -4.6801 2.1270 0.4907 C 0 0 0 0 0 0 -5.1569 2.1361 -0.8377 C 0 0 0 0 0 0 -6.2545 1.3331 -1.2023 C 0 0 0 0 0 0 -6.8858 0.5179 -0.2412 C 0 0 0 0 0 0 -7.9837 -0.2899 -0.6027 C 0 0 0 0 0 0 -8.6105 -1.1025 0.3622 C 0 0 0 0 0 0 -8.1424 -1.1096 1.6905 C 0 0 0 0 0 0 -7.0463 -0.3044 2.0571 C 0 0 0 0 0 0 -6.4147 0.5107 1.0950 C 0 0 0 0 0 0 -5.3160 1.3166 1.4562 C 0 0 0 0 0 0 2.5711 -1.5487 -1.2123 H 0 0 0 0 0 0 2.9715 -0.4909 0.1432 H 0 0 0 0 0 0 2.4393 -2.1475 0.4423 H 0 0 0 0 0 0 0.7711 1.2522 0.5990 H 0 0 0 0 0 0 -3.0782 0.6219 0.0696 H 0 0 0 0 0 0 -3.5814 3.3096 1.9149 H 0 0 0 0 0 0 -3.4595 3.8869 0.2712 H 0 0 0 0 0 0 -4.6822 2.7557 -1.5858 H 0 0 0 0 0 0 -6.6096 1.3458 -2.2226 H 0 0 0 0 0 0 -8.3494 -0.2908 -1.6192 H 0 0 0 0 0 0 -9.4510 -1.7210 0.0826 H 0 0 0 0 0 0 -8.6241 -1.7337 2.4293 H 0 0 0 0 0 0 -6.6943 -0.3170 3.0783 H 0 0 0 0 0 0 -4.9581 1.3087 2.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC04512103 > -9.34619 > 0.000144925 > 1 > ZINC04512103-1334 $$$$ ZINC04513855 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 8.7024 2.0067 0.2111 C 0 0 0 0 0 0 7.5946 2.9292 -0.0321 N 0 0 0 0 0 0 8.0267 4.3060 -0.2660 C 0 0 0 0 0 0 6.2645 2.5114 -0.0632 C 0 0 0 0 0 0 5.9414 1.0887 -0.1782 C 0 0 0 0 0 0 4.6748 0.6336 -0.2000 C 0 0 0 0 0 0 3.5230 1.5484 -0.1092 C 0 0 0 0 0 0 3.8493 3.0007 0.0014 C 0 0 0 0 0 0 5.2519 3.4104 0.0177 C 0 0 0 0 0 0 2.5862 4.1975 0.1154 S 0 3 0 0 0 0 1.1210 3.2168 0.0582 C 0 0 0 0 0 0 -0.1227 3.8790 0.1288 C 0 0 0 0 0 0 -1.3202 3.1439 0.0874 C 0 0 0 0 0 0 -1.2767 1.7431 -0.0249 C 0 0 0 0 0 0 -0.0376 1.0812 -0.0954 C 0 0 0 0 0 0 1.1730 1.8032 -0.0552 C 0 0 0 0 0 0 2.3530 1.0528 -0.1320 N 0 0 0 0 0 0 -2.4988 3.7731 0.1544 N 0 0 0 0 0 0 8.9370 1.4437 -0.6933 H 0 0 0 0 0 0 9.6082 2.5264 0.5271 H 0 0 0 0 0 0 8.4534 1.2978 1.0019 H 0 0 0 0 0 0 7.8992 4.9060 0.6358 H 0 0 0 0 0 0 9.0774 4.3590 -0.5563 H 0 0 0 0 0 0 7.4546 4.7640 -1.0734 H 0 0 0 0 0 0 6.7319 0.3568 -0.2635 H 0 0 0 0 0 0 4.4533 -0.4210 -0.2914 H 0 0 0 0 0 0 5.4721 4.4630 0.1137 H 0 0 0 0 0 0 -0.1596 4.9554 0.2152 H 0 0 0 0 0 0 -2.1881 1.1615 -0.0582 H 0 0 0 0 0 0 -0.0229 0.0030 -0.1816 H 0 0 0 0 0 0 -2.5997 4.7758 0.2366 H 0 0 0 0 0 0 -3.3714 3.2584 0.1263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 10 1 M END > ZINC04513855 > -7.84792 > 8.3465e-05 > 1 > ZINC04513855-1335 $$$$ ZINC04579093 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.0596 -0.1585 -2.5431 C 0 0 0 0 0 0 -3.7374 1.2129 -2.3967 O 0 0 0 0 0 0 -3.9646 1.8153 -1.2191 C 0 0 0 0 0 0 -4.4548 1.2632 -0.2313 O 0 0 0 0 0 0 -3.5553 3.2979 -1.2262 C 0 0 2 0 0 0 -2.8947 3.4474 -2.0803 H 0 0 0 0 0 0 -2.8193 3.8007 0.0489 C 0 0 1 0 0 0 -2.5451 4.8345 -0.1696 H 0 0 0 0 0 0 -3.7318 3.8989 1.2962 C 0 0 0 0 0 0 -5.0790 4.5065 0.9382 C 0 0 0 0 0 0 -5.5781 4.6279 -0.3078 C 0 0 0 0 0 0 -4.8184 4.1369 -1.4744 C 0 0 0 0 0 0 -5.1602 4.3998 -2.6272 O 0 0 0 0 0 0 -5.7101 4.9444 2.0369 O 0 0 0 0 0 0 -1.4888 3.0898 0.2969 C 0 0 0 0 0 0 -0.2993 3.6409 -0.2289 C 0 0 0 0 0 0 0.9378 3.0006 -0.0215 C 0 0 0 0 0 0 0.9963 1.8009 0.7120 C 0 0 0 0 0 0 -0.1842 1.2418 1.2359 C 0 0 0 0 0 0 -1.4211 1.8824 1.0292 C 0 0 0 0 0 0 -5.1244 -0.3271 -2.3771 H 0 0 0 0 0 0 -3.8140 -0.4927 -3.5509 H 0 0 0 0 0 0 -3.4961 -0.7670 -1.8345 H 0 0 0 0 0 0 -3.9254 2.9194 1.7323 H 0 0 0 0 0 0 -3.2419 4.4916 2.0707 H 0 0 0 0 0 0 -6.5369 5.0868 -0.4968 H 0 0 0 0 0 0 -6.5437 5.3073 1.7782 H 0 0 0 0 0 0 -0.3267 4.5597 -0.7969 H 0 0 0 0 0 0 1.8428 3.4302 -0.4261 H 0 0 0 0 0 0 1.9450 1.3091 0.8712 H 0 0 0 0 0 0 -0.1430 0.3190 1.7961 H 0 0 0 0 0 0 -2.3151 1.4288 1.4316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04579093 > 5_R_3_12_7_6 > 7_R_15_5_9_8 > 11.5546 > 5.87722e-05 > 1 > 5_R_3_12_7_6 > 7_R_15_5_9_8 > 5_R_3_12_7_6 > 7_R_15_5_9_8 > ZINC04579093-1336 $$$$ ZINC04579094 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.3117 3.6477 -0.9487 C 0 0 0 0 0 0 6.0878 3.3266 -0.3133 O 0 0 0 0 0 0 4.9834 3.1844 -1.0642 C 0 0 0 0 0 0 4.9358 3.3311 -2.2884 O 0 0 0 0 0 0 3.7384 2.8238 -0.2328 C 0 0 1 0 0 0 3.9272 3.1414 0.7918 H 0 0 0 0 0 0 2.4580 3.5447 -0.7498 C 0 0 1 0 0 0 2.3484 3.2944 -1.8072 H 0 0 0 0 0 0 1.1737 3.0493 -0.0504 C 0 0 0 0 0 0 1.1405 1.5371 0.0417 C 0 0 0 0 0 0 2.2143 0.7308 -0.0233 C 0 0 0 0 0 0 3.5707 1.2853 -0.1791 C 0 0 0 0 0 0 4.5475 0.5343 -0.1940 O 0 0 0 0 0 0 -0.1178 1.0927 0.1706 O 0 0 0 0 0 0 2.5699 5.0642 -0.6449 C 0 0 0 0 0 0 2.7247 5.6914 0.6118 C 0 0 0 0 0 0 2.8359 7.0926 0.6980 C 0 0 0 0 0 0 2.7952 7.8762 -0.4708 C 0 0 0 0 0 0 2.6441 7.2572 -1.7261 C 0 0 0 0 0 0 2.5319 5.8561 -1.8128 C 0 0 0 0 0 0 8.1067 3.7260 -0.2074 H 0 0 0 0 0 0 7.5895 2.8754 -1.6672 H 0 0 0 0 0 0 7.2382 4.6012 -1.4735 H 0 0 0 0 0 0 0.2942 3.4220 -0.5790 H 0 0 0 0 0 0 1.1132 3.4371 0.9670 H 0 0 0 0 0 0 2.1232 -0.3437 0.0354 H 0 0 0 0 0 0 -0.0993 0.1482 0.2098 H 0 0 0 0 0 0 2.7593 5.1029 1.5169 H 0 0 0 0 0 0 2.9531 7.5669 1.6616 H 0 0 0 0 0 0 2.8815 8.9511 -0.4051 H 0 0 0 0 0 0 2.6167 7.8564 -2.6246 H 0 0 0 0 0 0 2.4252 5.3926 -2.7833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04579094 > 5_S_3_12_7_6 > 7_R_15_5_9_8 > 12.3844 > 0.000106776 > 1 > 5_S_3_12_7_6 > 7_R_15_5_9_8 > 5_S_3_12_7_6 > 7_R_15_5_9_8 > ZINC04579094-1337 $$$$ ZINC04579095 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1697 5.0002 4.8487 C 0 0 0 0 0 0 -0.4849 5.3562 3.6447 O 0 0 0 0 0 0 0.2549 5.6067 2.5521 C 0 0 0 0 0 0 1.4855 5.5337 2.4983 O 0 0 0 0 0 0 -0.5976 5.9919 1.3291 C 0 0 2 0 0 0 -1.6020 5.6053 1.4966 H 0 0 0 0 0 0 -0.0418 5.3791 0.0092 C 0 0 2 0 0 0 0.9993 5.6959 -0.0833 H 0 0 0 0 0 0 -0.7704 5.9087 -1.2449 C 0 0 0 0 0 0 -0.9495 7.4124 -1.1886 C 0 0 0 0 0 0 -0.9294 8.1561 -0.0688 C 0 0 0 0 0 0 -0.7400 7.5320 1.2526 C 0 0 0 0 0 0 -0.7670 8.2235 2.2723 O 0 0 0 0 0 0 -1.1055 7.9225 -2.4186 O 0 0 0 0 0 0 -0.0590 3.8522 0.0307 C 0 0 0 0 0 0 1.1525 3.1324 -0.0518 C 0 0 0 0 0 0 1.1468 1.7245 -0.0230 C 0 0 0 0 0 0 -0.0706 1.0264 0.0887 C 0 0 0 0 0 0 -1.2825 1.7377 0.1734 C 0 0 0 0 0 0 -1.2772 3.1457 0.1455 C 0 0 0 0 0 0 -0.5648 4.8325 5.6361 H 0 0 0 0 0 0 0.7483 4.0845 4.7198 H 0 0 0 0 0 0 0.8429 5.7948 5.1732 H 0 0 0 0 0 0 -0.2225 5.6199 -2.1439 H 0 0 0 0 0 0 -1.7639 5.4673 -1.3302 H 0 0 0 0 0 0 -1.0500 9.2289 -0.0962 H 0 0 0 0 0 0 -1.1990 8.8604 -2.3443 H 0 0 0 0 0 0 2.0946 3.6565 -0.1290 H 0 0 0 0 0 0 2.0782 1.1806 -0.0840 H 0 0 0 0 0 0 -0.0742 -0.0537 0.1110 H 0 0 0 0 0 0 -2.2170 1.2027 0.2604 H 0 0 0 0 0 0 -2.2146 3.6780 0.2132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04579095 > 5_R_3_12_7_6 > 7_S_15_5_9_8 > 12.3843 > 6.2227e-05 > 1 > 5_R_3_12_7_6 > 7_S_15_5_9_8 > 5_R_3_12_7_6 > 7_S_15_5_9_8 > ZINC04579095-1338 $$$$ ZINC04579096 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.7808 -0.8535 -2.9591 C 0 0 0 0 0 0 4.1987 -0.8014 -1.6690 O 0 0 0 0 0 0 3.1141 -0.0357 -1.4721 C 0 0 0 0 0 0 2.5601 0.6348 -2.3464 O 0 0 0 0 0 0 2.6121 -0.0865 -0.0192 C 0 0 1 0 0 0 3.4226 -0.4871 0.5898 H 0 0 0 0 0 0 2.1755 1.2760 0.5919 C 0 0 2 0 0 0 1.9293 1.0557 1.6323 H 0 0 0 0 0 0 0.8602 1.8333 -0.0062 C 0 0 0 0 0 0 -0.1767 0.7318 -0.1608 C 0 0 0 0 0 0 0.0750 -0.5918 -0.1307 C 0 0 0 0 0 0 1.4524 -1.0925 0.0464 C 0 0 0 0 0 0 1.6866 -2.2811 0.2634 O 0 0 0 0 0 0 -1.4044 1.2512 -0.3032 O 0 0 0 0 0 0 3.3130 2.2944 0.6688 C 0 0 0 0 0 0 4.0956 2.3730 1.8420 C 0 0 0 0 0 0 5.1544 3.2970 1.9344 C 0 0 0 0 0 0 5.4422 4.1497 0.8524 C 0 0 0 0 0 0 4.6709 4.0756 -0.3224 C 0 0 0 0 0 0 3.6116 3.1523 -0.4146 C 0 0 0 0 0 0 4.0684 -1.2355 -3.6915 H 0 0 0 0 0 0 5.1092 0.1371 -3.2766 H 0 0 0 0 0 0 5.6477 -1.5138 -2.9496 H 0 0 0 0 0 0 1.0182 2.2683 -0.9925 H 0 0 0 0 0 0 0.4725 2.6333 0.6269 H 0 0 0 0 0 0 -0.7112 -1.3251 -0.2291 H 0 0 0 0 0 0 -2.0196 0.5407 -0.4040 H 0 0 0 0 0 0 3.8901 1.7237 2.6809 H 0 0 0 0 0 0 5.7468 3.3510 2.8363 H 0 0 0 0 0 0 6.2546 4.8585 0.9225 H 0 0 0 0 0 0 4.8918 4.7262 -1.1561 H 0 0 0 0 0 0 3.0404 3.1062 -1.3303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04579096 > 5_S_3_12_7_6 > 7_S_15_5_9_8 > 11.5546 > 8.57943e-05 > 1 > 5_S_3_12_7_6 > 7_S_15_5_9_8 > 5_S_3_12_7_6 > 7_S_15_5_9_8 > ZINC04579096-1339 $$$$ ZINC04621303 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0670 4.6731 -5.4337 C 0 0 0 0 0 0 0.6478 4.2766 -4.1696 N 0 0 0 0 0 0 -0.0112 3.6917 -3.0974 C 0 0 0 0 0 0 0.9290 3.5064 -2.1076 C 0 0 0 0 0 0 2.1692 3.9487 -2.5607 N 0 0 0 0 0 0 1.9262 4.3949 -3.7862 C 0 0 0 0 0 0 0.7773 2.9314 -0.7254 C 0 0 2 0 0 0 1.3450 3.5198 -0.0049 H 0 0 0 0 0 0 1.2886 1.4851 -0.6564 C 0 0 0 0 0 0 0.2158 0.7524 -0.0028 N 0 0 0 0 0 0 -0.8971 1.4499 0.2133 C 0 0 0 0 0 0 -1.9209 0.9742 0.6950 O 0 0 0 0 0 0 -0.6425 2.8115 -0.2059 C 0 0 0 0 0 0 -1.6066 3.7539 -0.0766 C 0 0 0 0 0 0 -1.5716 5.2001 -0.3749 C 0 0 0 0 0 0 -0.3845 5.9677 -0.4209 C 0 0 0 0 0 0 -0.4247 7.3368 -0.7490 C 0 0 0 0 0 0 -1.6531 7.9588 -1.0369 C 0 0 0 0 0 0 -2.8412 7.2069 -0.9959 C 0 0 0 0 0 0 -2.7969 5.8377 -0.6692 C 0 0 0 0 0 0 -0.8890 5.1678 -5.2605 H 0 0 0 0 0 0 0.7320 5.3635 -5.9537 H 0 0 0 0 0 0 -0.0915 3.7922 -6.0559 H 0 0 0 0 0 0 -1.0703 3.4777 -3.1112 H 0 0 0 0 0 0 2.6957 4.8173 -4.4164 H 0 0 0 0 0 0 2.2243 1.4123 -0.1013 H 0 0 0 0 0 0 1.4506 1.0651 -1.6507 H 0 0 0 0 0 0 0.2755 -0.2304 0.2128 H 0 0 0 0 0 0 -2.5484 3.4233 0.3416 H 0 0 0 0 0 0 0.5747 5.5315 -0.1989 H 0 0 0 0 0 0 0.4915 7.9084 -0.7790 H 0 0 0 0 0 0 -1.6834 9.0092 -1.2880 H 0 0 0 0 0 0 -3.7875 7.6789 -1.2171 H 0 0 0 0 0 0 -3.7182 5.2732 -0.6500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04621303 > 7_S_4_9_13_8 > 7.74843 > 7.66644e-05 > 1 > 7_S_4_9_13_8 > 7_S_4_9_13_8 > ZINC04621303-1340 $$$$ ZINC04622611 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.8921 -4.1412 3.2253 C 0 0 0 0 0 0 -4.2265 -2.8535 2.7658 C 0 0 0 0 0 0 -3.3762 -2.1847 1.8646 C 0 0 0 0 0 0 -2.1872 -2.7983 1.4182 C 0 0 0 0 0 0 -1.8565 -4.0952 1.8765 C 0 0 0 0 0 0 -2.7088 -4.7612 2.7811 C 0 0 0 0 0 0 -0.5879 -4.7739 1.3959 C 0 0 0 0 0 0 -0.0758 -4.1721 0.0804 C 0 0 0 0 0 0 0.0076 -2.7091 0.1763 N 0 0 0 0 0 0 -1.2819 -2.0488 0.4466 C 0 0 0 0 0 0 1.2051 -2.0727 0.1495 C 0 0 0 0 0 0 2.2808 -2.6680 0.2062 O 0 0 0 0 0 0 1.2242 -0.5715 0.0293 C 0 0 0 0 0 0 2.0343 0.1883 0.9064 C 0 0 0 0 0 0 2.0916 1.5935 0.7993 C 0 0 0 0 0 0 1.3436 2.2257 -0.2074 C 0 0 0 0 0 0 0.5361 1.4847 -1.1226 C 0 0 0 0 0 0 0.4957 0.0836 -0.9943 C 0 0 0 0 0 0 -0.1022 2.3184 -2.0255 N 0 0 0 0 0 0 0.3282 3.5175 -1.6444 C 0 0 0 0 0 0 1.1676 3.5420 -0.5961 N 0 0 0 0 0 0 1.5760 4.3735 -0.2014 H 0 0 0 0 0 0 -4.5436 -4.6542 3.9177 H 0 0 0 0 0 0 -5.1350 -2.3778 3.1057 H 0 0 0 0 0 0 -3.6394 -1.1955 1.5186 H 0 0 0 0 0 0 -2.4588 -5.7504 3.1367 H 0 0 0 0 0 0 0.1717 -4.6698 2.1719 H 0 0 0 0 0 0 -0.7669 -5.8424 1.2700 H 0 0 0 0 0 0 -0.7717 -4.4141 -0.7237 H 0 0 0 0 0 0 0.8709 -4.6376 -0.1993 H 0 0 0 0 0 0 -1.1441 -1.0542 0.8723 H 0 0 0 0 0 0 -1.8131 -1.9181 -0.4965 H 0 0 0 0 0 0 2.6172 -0.3220 1.6632 H 0 0 0 0 0 0 2.7086 2.1658 1.4750 H 0 0 0 0 0 0 -0.0935 -0.4784 -1.7013 H 0 0 0 0 0 0 0.0155 4.4185 -2.1551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC04622611 > 13.0578 > 7.34633e-05 > 1 > ZINC04622611-1341 $$$$ ZINC04625512 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2866 1.2255 -0.1656 C 0 0 0 0 0 0 -1.2635 1.6459 0.8331 N 0 0 2 0 0 0 -1.1606 2.9366 1.2204 N 0 0 0 0 0 0 -1.5831 3.3527 2.3720 C 0 0 0 0 0 0 -2.0463 2.4826 3.4856 C 0 0 0 0 0 0 -1.4705 1.2161 3.7581 C 0 0 0 0 0 0 -1.9725 0.4032 4.7918 C 0 0 0 0 0 0 -3.0458 0.8520 5.5809 C 0 0 0 0 0 0 -3.5902 2.1303 5.3590 C 0 0 0 0 0 0 -3.0796 2.9592 4.3333 C 0 0 0 0 0 0 -3.5972 4.3508 4.1929 C 0 0 0 0 0 0 -4.6640 4.7033 4.7060 O 0 0 0 0 0 0 -2.6881 5.3145 3.4876 C 0 0 0 0 0 0 -1.6684 4.8189 2.6187 C 0 0 0 0 0 0 -0.7866 5.7432 1.9893 C 0 0 0 0 0 0 -0.9132 7.1223 2.2202 C 0 0 0 0 0 0 -1.9252 7.6075 3.0600 C 0 0 0 0 0 0 -2.8141 6.7193 3.6886 C 0 0 0 0 0 0 -3.7726 7.2781 4.4900 O 0 0 0 0 0 0 0.2062 5.3386 1.1442 O 0 0 0 0 0 0 -0.4543 0.1817 -0.4329 H 0 0 0 0 0 0 0.7255 1.3305 0.2274 H 0 0 0 0 0 0 -0.3834 1.8354 -1.0650 H 0 0 0 0 0 0 -1.5743 0.9682 1.5246 H 0 0 0 0 0 0 -0.6241 0.8610 3.1882 H 0 0 0 0 0 0 -1.5300 -0.5642 4.9836 H 0 0 0 0 0 0 -3.4335 0.2286 6.3746 H 0 0 0 0 0 0 -4.3882 2.4840 5.9981 H 0 0 0 0 0 0 -0.2364 7.8134 1.7393 H 0 0 0 0 0 0 -2.0205 8.6716 3.2223 H 0 0 0 0 0 0 -4.4197 6.6528 4.8017 H 0 0 0 0 0 0 0.0662 4.4238 0.9094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04625512 > 42.0676 > 6.89416e-05 > 1 > 2_R_3_1_24 > 2_R_3_1_24 > ZINC04625512-1342 $$$$ ZINC04627692 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.5019 13.2717 0.4157 C 0 0 0 0 0 0 -0.1806 12.5020 0.3299 C 0 0 0 0 0 0 -0.4493 11.1097 0.2974 O 0 0 0 0 0 0 0.5767 10.2482 0.2222 C 0 0 0 0 0 0 1.7571 10.5922 0.1787 O 0 0 0 0 0 0 0.0441 8.9703 0.2057 N 0 0 0 0 0 0 0.7178 7.7292 0.1346 C 0 0 0 0 0 0 -0.1188 6.5939 0.1367 C 0 0 0 0 0 0 0.4388 5.3003 0.0692 C 0 0 0 0 0 0 -0.0644 3.9508 0.0490 C 0 0 0 0 0 0 -1.3471 3.3575 0.0892 C 0 0 0 0 0 0 -1.5005 1.9575 0.0512 C 0 0 0 0 0 0 -0.3680 1.1252 -0.0280 C 0 0 0 0 0 0 0.9194 1.6922 -0.0692 C 0 0 0 0 0 0 1.0711 3.0919 -0.0312 C 0 0 0 0 0 0 2.2229 3.8724 -0.0593 N 0 0 0 0 0 0 3.1703 3.5279 -0.1142 H 0 0 0 0 0 0 1.8520 5.2119 0.0010 C 0 0 0 0 0 0 2.6219 6.3872 0.0033 C 0 0 0 0 0 0 2.0601 7.6080 0.0686 N 0 0 0 0 0 0 -2.1358 13.0597 -0.4455 H 0 0 0 0 0 0 -2.0543 13.0029 1.3163 H 0 0 0 0 0 0 -1.3220 14.3465 0.4420 H 0 0 0 0 0 0 0.4490 12.7369 1.1894 H 0 0 0 0 0 0 0.3678 12.7935 -0.5672 H 0 0 0 0 0 0 -0.9589 8.9469 0.2513 H 0 0 0 0 0 0 -1.1919 6.6933 0.1895 H 0 0 0 0 0 0 -2.2189 3.9915 0.1499 H 0 0 0 0 0 0 -2.4889 1.5224 0.0829 H 0 0 0 0 0 0 -0.4869 0.0517 -0.0571 H 0 0 0 0 0 0 1.7864 1.0512 -0.1300 H 0 0 0 0 0 0 3.6999 6.3480 -0.0478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC04627692 > -31.4722 > 0.000143457 > 1 > ZINC04627692-1343 $$$$ ZINC04627741 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -2.4455 9.6979 0.1403 C 0 0 0 0 0 0 -2.4994 8.2785 0.0913 O 0 0 0 0 0 0 -1.3104 7.5773 0.0407 C 0 0 0 0 0 0 -0.0893 8.1452 0.0438 C 0 0 0 0 0 0 1.1346 7.3546 -0.0118 C 0 0 0 0 0 0 2.3884 7.9908 -0.0382 C 0 0 0 0 0 0 3.5542 7.2250 -0.0856 C 0 0 0 0 0 0 3.5280 5.8877 -0.1030 N 0 0 0 0 0 0 2.3409 5.2383 -0.0774 C 0 0 0 0 0 0 1.1033 5.9360 -0.0383 C 0 0 0 0 0 0 -0.1665 5.2675 -0.0242 C 0 0 0 0 0 0 -0.1375 3.8245 -0.0056 C 0 0 0 0 0 0 -1.3100 3.0156 0.0597 C 0 0 0 0 0 0 -1.2553 1.6097 0.0663 C 0 0 0 0 0 0 -0.0201 0.9519 0.0115 C 0 0 0 0 0 0 1.1557 1.7132 -0.0425 C 0 0 0 0 0 0 1.1032 3.1264 -0.0465 C 0 0 0 0 0 0 2.3082 3.8426 -0.0881 C 0 0 0 0 0 0 3.5289 3.2347 -0.1293 O 0 0 0 0 0 0 -1.4398 6.1013 -0.0349 C 0 0 0 0 0 0 -2.5689 5.6265 -0.1243 O 0 0 0 0 0 0 -3.4612 10.0925 0.1701 H 0 0 0 0 0 0 -1.9319 10.0495 1.0362 H 0 0 0 0 0 0 -1.9599 10.1123 -0.7444 H 0 0 0 0 0 0 0.0401 9.2141 0.0929 H 0 0 0 0 0 0 2.4664 9.0676 -0.0220 H 0 0 0 0 0 0 4.5268 7.6943 -0.1069 H 0 0 0 0 0 0 -2.3058 3.4152 0.1165 H 0 0 0 0 0 0 -2.1697 1.0362 0.1153 H 0 0 0 0 0 0 0.0280 -0.1274 0.0159 H 0 0 0 0 0 0 2.1076 1.2025 -0.0778 H 0 0 0 0 0 0 4.1341 3.9717 -0.1419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC04627741 > 1.08521 > 7.74488e-05 > 1 > ZINC04627741-1344 $$$$ ZINC04627930 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.0820 0.5347 0.3269 C 0 0 0 0 0 0 -0.7797 1.3243 1.4124 C 0 0 0 0 0 0 -2.1060 1.7491 1.2562 C 0 0 0 0 0 0 -2.7008 2.4800 2.2947 C 0 0 0 0 0 0 -4.0340 2.9316 2.1613 C 0 0 0 0 0 0 -4.5802 3.6681 3.2215 C 0 0 0 0 0 0 -3.8530 3.9513 4.3585 C 0 0 0 0 0 0 -2.5294 3.5151 4.5187 C 0 0 0 0 0 0 -1.9474 2.7582 3.4681 C 0 0 0 0 0 0 -0.6208 2.2682 3.5303 C 0 0 0 0 0 0 -0.0591 1.5770 2.5164 N 0 0 0 0 0 0 0.2684 2.4525 4.6936 C 0 0 0 0 0 0 1.4813 3.1631 4.5633 C 0 0 0 0 0 0 2.3355 3.3467 5.6683 C 0 0 0 0 0 0 1.9861 2.8119 6.9228 C 0 0 0 0 0 0 0.7840 2.0934 7.0661 C 0 0 0 0 0 0 -0.0645 1.9137 5.9561 C 0 0 0 0 0 0 2.7951 2.9843 7.9754 N 0 0 0 0 0 0 -4.6133 4.6771 5.2144 O 0 0 0 0 0 0 -5.8545 4.8464 4.5783 C 0 0 0 0 0 0 -5.8209 4.2067 3.3279 O 0 0 0 0 0 0 -0.3277 -0.5231 0.4174 H 0 0 0 0 0 0 1.0009 0.6417 0.4005 H 0 0 0 0 0 0 -0.3886 0.8799 -0.6603 H 0 0 0 0 0 0 -2.6532 1.5221 0.3547 H 0 0 0 0 0 0 -4.6181 2.7269 1.2794 H 0 0 0 0 0 0 -1.9863 3.7651 5.4170 H 0 0 0 0 0 0 1.7538 3.5665 3.5991 H 0 0 0 0 0 0 3.2554 3.8976 5.5391 H 0 0 0 0 0 0 0.5024 1.6742 8.0209 H 0 0 0 0 0 0 -0.9824 1.3561 6.0693 H 0 0 0 0 0 0 2.6358 2.4797 8.8352 H 0 0 0 0 0 0 3.7233 3.3620 7.8530 H 0 0 0 0 0 0 -6.0524 5.9100 4.4399 H 0 0 0 0 0 0 -6.6430 4.4094 5.1921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04627930 > -39.1616 > 0.000108105 > 1 > ZINC04627930-1345 $$$$ ZINC04628201 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.0076 1.0873 -0.0266 C 0 0 0 0 0 0 -0.7017 1.5759 1.2284 C 0 0 0 0 0 0 -2.1029 1.7918 1.1618 C 0 0 0 0 0 0 -2.7649 2.2466 2.3290 C 0 0 0 0 0 0 -4.0536 2.5207 2.5241 N 0 0 0 0 0 0 -4.1160 2.9273 3.8700 C 0 0 0 0 0 0 -5.2436 3.3359 4.6143 C 0 0 0 0 0 0 -5.1182 3.7129 5.9668 C 0 0 0 0 0 0 -3.8614 3.6892 6.6044 C 0 0 0 0 0 0 -2.7124 3.2877 5.8963 C 0 0 0 0 0 0 -2.8471 2.9110 4.5395 C 0 0 0 0 0 0 -2.0993 2.4687 3.4639 N 0 0 0 0 0 0 -0.7219 2.2700 3.5754 C 0 0 0 0 0 0 0.0040 1.8146 2.4428 C 0 0 0 0 0 0 1.3991 1.6131 2.5549 C 0 0 0 0 0 0 2.0498 1.8644 3.7803 C 0 0 0 0 0 0 1.2969 2.3151 4.8817 C 0 0 0 0 0 0 1.8556 2.5721 6.0742 N 0 0 0 0 0 0 0.4827 0.1205 0.1442 H 0 0 0 0 0 0 0.7654 1.8017 -0.3506 H 0 0 0 0 0 0 -0.6933 0.9616 -0.8537 H 0 0 0 0 0 0 -2.6772 1.6232 0.2610 H 0 0 0 0 0 0 -6.2128 3.3583 4.1370 H 0 0 0 0 0 0 -5.9960 4.0222 6.5165 H 0 0 0 0 0 0 -3.7872 3.9823 7.6426 H 0 0 0 0 0 0 -1.7751 3.2854 6.4239 H 0 0 0 0 0 0 1.9790 1.2675 1.7119 H 0 0 0 0 0 0 3.1181 1.7044 3.8472 H 0 0 0 0 0 0 1.3284 2.8958 6.8730 H 0 0 0 0 0 0 2.8464 2.4545 6.2406 H 0 0 0 0 0 0 -0.0306 2.4953 4.7359 N 0 3 0 0 0 0 -0.6051 2.8203 5.5120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04628201 > 60.0566 > 0.000142792 > 1 > ZINC04628201-1346 $$$$ ZINC04628448 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.2120 0.6172 0.3307 C 0 0 0 0 0 0 -0.8244 1.3789 1.4096 N 0 0 0 0 0 0 -2.0857 1.8809 1.4739 C 0 0 0 0 0 0 -2.3551 2.5378 2.6083 N 0 0 0 0 0 0 -1.1711 2.4303 3.3264 C 0 0 0 0 0 0 -0.2455 1.7358 2.6250 C 0 0 0 0 0 0 1.0921 1.4598 3.1530 C 0 0 0 0 0 0 1.9449 0.8267 2.5350 O 0 0 0 0 0 0 1.2975 1.9673 4.3829 N 0 0 0 0 0 0 2.2017 1.8058 4.7917 H 0 0 0 0 0 0 0.4158 2.6738 5.1380 C 0 0 0 0 0 0 0.7555 3.0719 6.2507 O 0 0 0 0 0 0 -0.8285 2.9131 4.6174 N 0 0 0 0 0 0 -1.8162 3.6666 5.3911 C 0 0 0 0 0 0 -3.0993 1.7075 0.3809 C 0 0 0 0 0 0 -3.5561 0.2672 0.2043 C 0 0 0 0 0 0 -3.4547 -0.3650 -1.0541 C 0 0 0 0 0 0 -3.8753 -1.6999 -1.2117 C 0 0 0 0 0 0 -4.4022 -2.4078 -0.1143 C 0 0 0 0 0 0 -4.5109 -1.7795 1.1411 C 0 0 0 0 0 0 -4.0909 -0.4448 1.2997 C 0 0 0 0 0 0 -0.2221 -0.4437 0.5825 H 0 0 0 0 0 0 0.8188 0.9381 0.1804 H 0 0 0 0 0 0 -0.7469 0.7625 -0.6064 H 0 0 0 0 0 0 -1.4341 4.6590 5.6333 H 0 0 0 0 0 0 -2.7553 3.7968 4.8533 H 0 0 0 0 0 0 -2.0390 3.1517 6.3264 H 0 0 0 0 0 0 -3.9728 2.3185 0.6114 H 0 0 0 0 0 0 -2.6894 2.1014 -0.5490 H 0 0 0 0 0 0 -3.0543 0.1676 -1.9047 H 0 0 0 0 0 0 -3.7954 -2.1819 -2.1755 H 0 0 0 0 0 0 -4.7254 -3.4316 -0.2357 H 0 0 0 0 0 0 -4.9173 -2.3208 1.9833 H 0 0 0 0 0 0 -4.1768 0.0320 2.2667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04628448 > -15.5831 > 0.000102504 > 1 > ZINC04628448-1347 $$$$ ZINC04628519 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -1.2028 -5.4826 -0.0182 C 0 0 0 0 0 0 -0.0558 -4.5952 -0.0234 C 0 0 0 0 0 0 -0.0155 -3.2510 -0.0164 C 0 0 0 0 0 0 -1.1291 -2.3096 -0.0012 C 0 0 0 0 0 0 -1.0504 -0.9519 0.0054 C 0 0 0 0 0 0 -2.4226 -0.4389 0.0210 C 0 0 0 0 0 0 -2.8070 0.7315 0.0310 O 0 0 0 0 0 0 -3.2378 -1.4907 0.0229 N 0 0 0 0 0 0 -4.2438 -1.4447 0.0326 H 0 0 0 0 0 0 -2.5263 -2.6638 0.0098 C 0 0 0 0 0 0 -3.1300 -3.8653 0.0088 C 0 0 0 0 0 0 -2.5107 -5.1740 -0.0045 C 0 0 0 0 0 0 0.1391 -0.0656 -0.0009 C 0 0 0 0 0 0 0.0305 1.2788 0.0078 N 0 0 0 0 0 0 -0.8644 1.7530 0.0189 H 0 0 0 0 0 0 1.3056 1.8100 -0.0014 C 0 0 0 0 0 0 1.8275 3.1153 0.0010 C 0 0 0 0 0 0 3.2264 3.2885 -0.0114 C 0 0 0 0 0 0 4.0799 2.1642 -0.0259 C 0 0 0 0 0 0 3.5422 0.8584 -0.0282 C 0 0 0 0 0 0 2.1461 0.6611 -0.0160 C 0 0 0 0 0 0 1.4016 -0.5060 -0.0155 N 0 0 0 0 0 0 -0.9709 -6.5383 -0.0265 H 0 0 0 0 0 0 0.9075 -5.0853 -0.0347 H 0 0 0 0 0 0 0.9859 -2.8557 -0.0230 H 0 0 0 0 0 0 -4.2105 -3.8699 0.0188 H 0 0 0 0 0 0 -3.1911 -6.0136 -0.0032 H 0 0 0 0 0 0 1.1701 3.9713 0.0121 H 0 0 0 0 0 0 3.6485 4.2847 -0.0098 H 0 0 0 0 0 0 5.1523 2.3033 -0.0354 H 0 0 0 0 0 0 4.1896 -0.0041 -0.0392 H 0 0 0 0 0 0 1 12 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 M END > ZINC04628519 > 38.6801 > 0.000247724 > 1 > ZINC04628519-1348 $$$$ ZINC04633754 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.3605 2.0559 -4.0664 C 0 0 0 0 0 0 5.9948 2.9418 -3.1739 C 0 0 0 0 0 0 5.4682 3.1396 -1.8824 C 0 0 0 0 0 0 4.3042 2.4507 -1.4795 C 0 0 0 0 0 0 3.6722 1.5639 -2.3762 C 0 0 0 0 0 0 4.1988 1.3672 -3.6674 C 0 0 0 0 0 0 3.7270 2.6597 -0.0901 C 0 0 0 0 0 0 2.4449 3.3449 -0.1501 N 0 0 0 0 0 0 2.2745 4.6478 -0.4099 C 0 0 0 0 0 0 1.0135 5.0526 -0.4008 N 0 0 0 0 0 0 0.3018 3.8807 -0.1297 C 0 0 0 0 0 0 1.1661 2.8129 0.0420 C 0 0 0 0 0 0 1.0432 1.4660 0.3325 N 0 0 0 0 0 0 -0.1320 0.9579 0.5422 C 0 0 0 0 0 0 -1.3940 1.5384 0.5963 N 0 0 0 0 0 0 -1.6939 2.9019 1.0010 C 0 0 0 0 0 0 -1.1874 3.9171 -0.0186 C 0 0 1 0 0 0 -1.6465 3.7558 -0.9949 H 0 0 0 0 0 0 -1.4766 5.2182 0.4203 O 0 0 0 0 0 0 5.7640 1.9056 -5.0572 H 0 0 0 0 0 0 6.8856 3.4705 -3.4809 H 0 0 0 0 0 0 5.9621 3.8221 -1.2060 H 0 0 0 0 0 0 2.7767 1.0392 -2.0726 H 0 0 0 0 0 0 3.7094 0.6893 -4.3516 H 0 0 0 0 0 0 4.4070 3.2506 0.5240 H 0 0 0 0 0 0 3.6155 1.6971 0.4087 H 0 0 0 0 0 0 3.1000 5.3169 -0.6055 H 0 0 0 0 0 0 -0.1884 -0.1176 0.7202 H 0 0 0 0 0 0 -2.2031 0.9385 0.6477 H 0 0 0 0 0 0 -1.2460 3.0956 1.9771 H 0 0 0 0 0 0 -2.7724 3.0076 1.1206 H 0 0 0 0 0 0 -0.6791 5.6896 0.1832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04633754 > 17_R_19_11_16_18 > 6.497 > 0.000137105 > 1 > 17_R_19_11_16_18 > 17_R_19_11_16_18 > ZINC04633754-1349 $$$$