ZINC00000189 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.8663 1.1876 2.5456 C 0 0 0 0 0 0 -1.3615 1.6641 1.1718 C 0 0 2 0 0 0 -1.3939 2.7533 1.2052 H 0 0 0 0 0 0 -2.7836 1.1503 0.8822 C 0 0 0 0 0 0 -3.3024 1.6128 -0.4914 C 0 0 2 0 0 0 -4.2313 1.0820 -0.7071 H 0 0 0 0 0 0 -2.3084 1.2653 -1.6200 C 0 0 0 0 0 0 -0.8358 1.6878 -1.3647 C 0 0 0 0 0 0 -0.3957 1.2316 0.0487 C 0 0 0 0 0 0 -0.6396 3.2102 -1.5370 C 0 0 0 0 0 0 0.0601 0.9928 -2.4092 C 0 0 0 0 0 0 -3.5572 3.0111 -0.4850 O 0 0 0 0 0 0 -4.7883 3.4873 -0.2361 C 0 0 0 0 0 0 -5.7727 2.8141 0.0833 O 0 0 0 0 0 0 -4.8771 5.0194 -0.3215 C 0 0 1 0 0 0 -4.2753 5.4224 0.4935 H 0 0 0 0 0 0 -4.3326 5.5618 -1.6383 C 0 0 0 0 0 0 -5.1411 5.5918 -2.7965 C 0 0 0 0 0 0 -4.6240 6.0800 -4.0123 C 0 0 0 0 0 0 -3.2958 6.5430 -4.0776 C 0 0 0 0 0 0 -2.4865 6.5221 -2.9256 C 0 0 0 0 0 0 -3.0046 6.0361 -1.7093 C 0 0 0 0 0 0 -6.2194 5.4022 -0.0907 O 0 0 0 0 0 0 0.1265 1.5822 2.7642 H 0 0 0 0 0 0 -1.5325 1.5212 3.3419 H 0 0 0 0 0 0 -0.8089 0.0997 2.5947 H 0 0 0 0 0 0 -3.4721 1.4709 1.6650 H 0 0 0 0 0 0 -2.7852 0.0599 0.9086 H 0 0 0 0 0 0 -2.6652 1.6799 -2.5639 H 0 0 0 0 0 0 -2.3403 0.1826 -1.7488 H 0 0 0 0 0 0 -0.3112 0.1436 0.0659 H 0 0 0 0 0 0 0.6065 1.6078 0.2605 H 0 0 0 0 0 0 0.4111 3.4874 -1.4466 H 0 0 0 0 0 0 -0.9813 3.5461 -2.5169 H 0 0 0 0 0 0 -1.1809 3.7921 -0.7944 H 0 0 0 0 0 0 -0.0174 -0.0935 -2.3496 H 0 0 0 0 0 0 -0.2137 1.2829 -3.4244 H 0 0 0 0 0 0 1.1108 1.2497 -2.2687 H 0 0 0 0 0 0 -6.1627 5.2419 -2.7495 H 0 0 0 0 0 0 -5.2485 6.1012 -4.8936 H 0 0 0 0 0 0 -2.8999 6.9182 -5.0102 H 0 0 0 0 0 0 -1.4684 6.8801 -2.9744 H 0 0 0 0 0 0 -2.3761 6.0219 -0.8309 H 0 0 0 0 0 0 -6.6294 4.6316 0.2864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 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 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00000189 > 2_S_4_9_1_3 > 5_R_12_7_4_6 > 15_R_23_13_17_16 > 28.5474 > 6.9365e-05 > 1 > 2_S_4_9_1_3 > 5_R_12_7_4_6 > 15_R_23_13_17_16 > 2_S_4_9_1_3 > 5_R_12_7_4_6 > 15_R_23_13_17_16 > ZINC00000189-0 $$$$ ZINC00000934 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.8761 1.3322 -0.0944 C 0 0 0 0 0 0 -0.4978 -0.1559 -0.0988 C 0 0 0 0 0 0 0.3619 -0.5543 -1.3088 C 0 0 0 0 0 0 0.7224 -2.0279 -1.2922 C 0 0 0 0 0 0 1.8302 -2.3747 -0.6466 N 0 0 0 0 0 0 2.1278 -3.6771 -0.5766 C 0 0 0 0 0 0 1.3030 -4.6465 -1.1694 C 0 0 0 0 0 0 0.1481 -4.1629 -1.7888 C 0 0 0 0 0 0 -0.1331 -2.8723 -1.8682 N 0 0 0 0 0 0 -0.7121 -4.9767 -2.3904 N 0 0 0 0 0 0 1.6771 -6.1233 -1.1860 C 0 0 0 0 0 0 1.6750 -6.6948 -2.5646 N 0 3 0 0 0 0 2.4859 -6.0918 -3.4774 C 0 0 0 0 0 0 2.5869 -6.5667 -4.8010 C 0 0 0 0 0 0 1.8367 -7.6948 -5.1760 C 0 0 0 0 0 0 1.0111 -8.3181 -4.2217 C 0 0 0 0 0 0 0.9408 -7.8053 -2.9037 C 0 0 0 0 0 0 0.0400 -8.5072 -1.8933 C 0 0 0 0 0 0 0.0104 1.9670 -0.0660 H 0 0 0 0 0 0 -1.4510 1.5990 -0.9819 H 0 0 0 0 0 0 -1.4838 1.5768 0.7776 H 0 0 0 0 0 0 0.0418 -0.3947 0.8187 H 0 0 0 0 0 0 -1.4057 -0.7602 -0.0878 H 0 0 0 0 0 0 -0.1666 -0.3282 -2.2356 H 0 0 0 0 0 0 1.2796 0.0351 -1.3263 H 0 0 0 0 0 0 3.0456 -3.9443 -0.0736 H 0 0 0 0 0 0 -1.1967 -4.4115 -3.0798 H 0 0 0 0 0 0 -1.4552 -5.2079 -1.7432 H 0 0 0 0 0 0 2.6814 -6.2745 -0.7887 H 0 0 0 0 0 0 0.9900 -6.6610 -0.5388 H 0 0 0 0 0 0 3.0394 -5.2315 -3.1304 H 0 0 0 0 0 0 3.2284 -6.0735 -5.5220 H 0 0 0 0 0 0 1.8937 -8.0800 -6.1875 H 0 0 0 0 0 0 0.4347 -9.1879 -4.5146 H 0 0 0 0 0 0 -0.7351 -7.8340 -1.5245 H 0 0 0 0 0 0 -0.4680 -9.3604 -2.3450 H 0 0 0 0 0 0 0.6144 -8.8876 -1.0474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 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 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 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M CHG 1 12 1 M END > ZINC00000934 > -97.3484 > 6.65055e-05 > 1 > ZINC00000934-1 $$$$ ZINC00001503 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.8150 3.8971 -3.6975 C 0 0 0 0 0 0 4.8442 2.4043 -3.6256 C 0 0 0 0 0 0 4.3779 1.5727 -2.6298 C 0 0 0 0 0 0 4.6555 0.2880 -3.0668 N 0 0 0 0 0 0 5.2498 0.3853 -4.2571 C 0 0 0 0 0 0 5.3950 1.6424 -4.6570 N 0 0 0 0 0 0 4.4266 -0.5674 -2.5723 H 0 0 0 0 0 0 3.7044 1.8578 -1.3243 C 0 0 0 0 0 0 2.2152 1.4348 -1.2848 C 0 0 2 0 0 0 1.8185 1.5449 -2.2945 H 0 0 0 0 0 0 1.3873 2.3899 -0.3848 C 0 0 0 0 0 0 -0.1079 2.0287 -0.3275 C 0 0 0 0 0 0 -0.2929 0.5524 -0.2020 C 0 0 0 0 0 0 0.6617 -0.3970 -0.4553 C 0 0 0 0 0 0 0.0612 -1.6689 -0.1749 C 0 0 0 0 0 0 0.5025 -3.0137 -0.2149 C 0 0 0 0 0 0 -0.3573 -4.0771 0.1265 C 0 0 0 0 0 0 -1.6842 -3.8184 0.5172 C 0 0 0 0 0 0 -2.1516 -2.4922 0.5660 C 0 0 0 0 0 0 -1.2888 -1.4330 0.2235 C 0 0 0 0 0 0 -1.4826 -0.0571 0.1846 N 0 0 0 0 0 0 -2.7175 0.6335 0.5112 C 0 0 0 0 0 0 2.0051 -0.0533 -0.8986 C 0 0 0 0 0 0 2.9269 -0.8638 -1.0141 O 0 0 0 0 0 0 5.4515 4.3377 -2.9306 H 0 0 0 0 0 0 5.1679 4.2551 -4.6649 H 0 0 0 0 0 0 3.8041 4.2772 -3.5540 H 0 0 0 0 0 0 5.5744 -0.4668 -4.8369 H 0 0 0 0 0 0 3.7860 2.9269 -1.1279 H 0 0 0 0 0 0 4.2591 1.3821 -0.5137 H 0 0 0 0 0 0 1.4977 3.4241 -0.7121 H 0 0 0 0 0 0 1.7954 2.3449 0.6263 H 0 0 0 0 0 0 -0.6022 2.3720 -1.2373 H 0 0 0 0 0 0 -0.5846 2.5505 0.5034 H 0 0 0 0 0 0 1.5203 -3.2217 -0.5123 H 0 0 0 0 0 0 0.0043 -5.0955 0.0888 H 0 0 0 0 0 0 -2.3408 -4.6366 0.7793 H 0 0 0 0 0 0 -3.1672 -2.2899 0.8675 H 0 0 0 0 0 0 -2.8488 1.5010 -0.1357 H 0 0 0 0 0 0 -3.5719 -0.0279 0.3687 H 0 0 0 0 0 0 -2.6900 0.9600 1.5510 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 1 0 0 0 4 7 1 0 0 0 5 28 1 0 0 0 5 6 2 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 M END > ZINC00001503 > 9_S_23_8_11_10 > 10.0757 > 8.34422e-05 > 1 > 9_S_23_8_11_10 > 9_S_23_8_11_10 > ZINC00001503-2 $$$$ ZINC00001503 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8601 3.8212 -3.8278 C 0 0 0 0 0 0 4.8453 2.3385 -3.6455 C 0 0 0 0 0 0 4.3501 1.5554 -2.6270 C 0 0 0 0 0 0 5.2464 0.2076 -4.1645 C 0 0 0 0 0 0 5.3892 1.4752 -4.5664 N 0 0 0 0 0 0 5.8392 1.7570 -5.4325 H 0 0 0 0 0 0 3.6617 1.9079 -1.3366 C 0 0 0 0 0 0 2.1686 1.4897 -1.2941 C 0 0 2 0 0 0 1.7522 1.6303 -2.2920 H 0 0 0 0 0 0 1.3575 2.4174 -0.3489 C 0 0 0 0 0 0 -0.1344 2.0458 -0.2571 C 0 0 0 0 0 0 -0.3074 0.5654 -0.1680 C 0 0 0 0 0 0 0.6442 -0.3720 -0.4718 C 0 0 0 0 0 0 0.0576 -1.6545 -0.2080 C 0 0 0 0 0 0 0.5051 -2.9955 -0.2935 C 0 0 0 0 0 0 -0.3415 -4.0712 0.0417 C 0 0 0 0 0 0 -1.6593 -3.8296 0.4716 C 0 0 0 0 0 0 -2.1314 -2.5080 0.5667 C 0 0 0 0 0 0 -1.2831 -1.4361 0.2310 C 0 0 0 0 0 0 -1.4830 -0.0606 0.2333 N 0 0 0 0 0 0 -2.7132 0.6126 0.6127 C 0 0 0 0 0 0 1.9689 -0.0075 -0.9437 C 0 0 0 0 0 0 2.8941 -0.8028 -1.1301 O 0 0 0 0 0 0 5.6803 4.2642 -3.2611 H 0 0 0 0 0 0 4.9819 4.0879 -4.8785 H 0 0 0 0 0 0 3.9247 4.2574 -3.4751 H 0 0 0 0 0 0 5.5698 -0.6807 -4.6854 H 0 0 0 0 0 0 3.7457 2.9865 -1.2000 H 0 0 0 0 0 0 4.2113 1.4674 -0.5025 H 0 0 0 0 0 0 1.4505 3.4619 -0.6484 H 0 0 0 0 0 0 1.7885 2.3501 0.6519 H 0 0 0 0 0 0 -0.6623 2.4128 -1.1385 H 0 0 0 0 0 0 -0.5884 2.5392 0.6039 H 0 0 0 0 0 0 1.5149 -3.1987 -0.6167 H 0 0 0 0 0 0 0.0206 -5.0882 -0.0274 H 0 0 0 0 0 0 -2.3057 -4.6576 0.7306 H 0 0 0 0 0 0 -3.1405 -2.3212 0.9007 H 0 0 0 0 0 0 -2.8640 1.5034 0.0032 H 0 0 0 0 0 0 -3.5686 -0.0469 0.4646 H 0 0 0 0 0 0 -2.6655 0.8988 1.6637 H 0 0 0 0 0 0 4.6167 0.2587 -2.9878 N 0 3 0 0 0 0 4.3258 -0.5478 -2.4287 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 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 41 2 0 0 0 5 6 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 22 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 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 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 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00001503 > 8_S_22_7_10_9 > 42.1662 > 5.85116e-05 > 1 > 8_S_22_7_10_9 > 8_S_22_7_10_9 > ZINC00001503-3 $$$$ 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 > ZINC00002614-4 $$$$ ZINC00002831 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4330 1.2576 -0.2867 C 0 0 0 0 0 0 1.0417 1.7601 -0.0701 C 0 0 0 0 0 0 0.6010 3.0580 0.0771 C 0 0 0 0 0 0 -0.7712 2.9618 0.2510 N 0 0 0 0 0 0 -1.0915 1.6669 0.2000 C 0 0 0 0 0 0 -0.0402 0.8828 0.0029 N 0 0 0 0 0 0 -1.4190 3.7221 0.3951 H 0 0 0 0 0 0 1.3441 4.3568 0.0604 C 0 0 0 0 0 0 1.6821 4.8507 -1.3637 C 0 0 1 0 0 0 2.2420 4.0487 -1.8422 H 0 0 0 0 0 0 0.4169 5.1290 -2.2012 C 0 0 0 0 0 0 2.6035 6.0858 -1.3411 C 0 0 0 0 0 0 2.5652 6.8373 -0.3676 O 0 0 0 0 0 0 3.4673 6.2966 -2.5001 C 0 0 0 0 0 0 3.5161 5.4984 -3.6193 C 0 0 0 0 0 0 4.4469 5.9924 -4.5225 N 0 0 0 0 0 0 5.0250 7.1365 -3.9971 C 0 0 0 0 0 0 4.4223 7.3491 -2.7221 C 0 0 0 0 0 0 4.8579 8.4770 -1.9839 C 0 0 0 0 0 0 5.8438 9.3494 -2.4883 C 0 0 0 0 0 0 6.4213 9.1141 -3.7498 C 0 0 0 0 0 0 6.0098 8.0026 -4.5074 C 0 0 0 0 0 0 4.7605 5.4038 -5.8093 C 0 0 0 0 0 0 2.7820 1.4927 -1.2916 H 0 0 0 0 0 0 3.1280 1.7057 0.4229 H 0 0 0 0 0 0 2.4880 0.1759 -0.1622 H 0 0 0 0 0 0 -2.1001 1.2936 0.3061 H 0 0 0 0 0 0 0.7662 5.1163 0.5893 H 0 0 0 0 0 0 2.2652 4.2414 0.6343 H 0 0 0 0 0 0 -0.2399 5.8372 -1.6950 H 0 0 0 0 0 0 0.6582 5.5476 -3.1785 H 0 0 0 0 0 0 -0.1487 4.2132 -2.3735 H 0 0 0 0 0 0 2.9545 4.6057 -3.8562 H 0 0 0 0 0 0 4.4213 8.6680 -1.0139 H 0 0 0 0 0 0 6.1572 10.2028 -1.9028 H 0 0 0 0 0 0 7.1773 9.7852 -4.1337 H 0 0 0 0 0 0 6.4458 7.8131 -5.4759 H 0 0 0 0 0 0 5.8170 5.1355 -5.8416 H 0 0 0 0 0 0 4.1624 4.5080 -5.9783 H 0 0 0 0 0 0 4.5520 6.1234 -6.6017 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 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 27 1 0 0 0 5 6 2 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 11 1 0 0 0 9 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 23 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 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 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00002831 > 9_R_12_8_11_10 > 9.54911 > 6.6493e-05 > 1 > 9_R_12_8_11_10 > 9_R_12_8_11_10 > ZINC00002831-5 $$$$ ZINC00002831 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3804 1.1941 -0.3955 C 0 0 0 0 0 0 1.0345 1.7635 -0.0852 C 0 0 0 0 0 0 0.6156 3.0622 0.0971 C 0 0 0 0 0 0 -1.1500 1.7241 0.3503 C 0 0 0 0 0 0 -0.0769 0.9740 0.0778 N 0 0 0 0 0 0 -0.0836 -0.0398 0.0084 H 0 0 0 0 0 0 1.3668 4.3589 0.0501 C 0 0 0 0 0 0 1.7009 4.8075 -1.3926 C 0 0 1 0 0 0 2.2883 4.0126 -1.8507 H 0 0 0 0 0 0 0.4385 5.0439 -2.2493 C 0 0 0 0 0 0 2.5881 6.0664 -1.3776 C 0 0 0 0 0 0 2.5120 6.8149 -0.4056 O 0 0 0 0 0 0 3.4647 6.2900 -2.5221 C 0 0 0 0 0 0 3.5372 5.5035 -3.6486 C 0 0 0 0 0 0 4.4777 6.0150 -4.5316 N 0 0 0 0 0 0 5.0375 7.1594 -3.9872 C 0 0 0 0 0 0 4.4123 7.3547 -2.7203 C 0 0 0 0 0 0 4.8244 8.4802 -1.9649 C 0 0 0 0 0 0 5.8100 9.3657 -2.4460 C 0 0 0 0 0 0 6.4103 9.1470 -3.6997 C 0 0 0 0 0 0 6.0218 8.0386 -4.4736 C 0 0 0 0 0 0 4.8181 5.4454 -5.8206 C 0 0 0 0 0 0 2.3902 0.7577 -1.3952 H 0 0 0 0 0 0 3.1462 1.9697 -0.3552 H 0 0 0 0 0 0 2.6465 0.4202 0.3258 H 0 0 0 0 0 0 -2.1550 1.3725 0.5295 H 0 0 0 0 0 0 0.7869 5.1284 0.5633 H 0 0 0 0 0 0 2.2868 4.2442 0.6268 H 0 0 0 0 0 0 -0.2316 5.7626 -1.7754 H 0 0 0 0 0 0 0.6876 5.4426 -3.2340 H 0 0 0 0 0 0 -0.1163 4.1203 -2.4124 H 0 0 0 0 0 0 2.9904 4.6101 -3.9120 H 0 0 0 0 0 0 4.3730 8.6650 -1.0008 H 0 0 0 0 0 0 6.1068 10.2187 -1.8505 H 0 0 0 0 0 0 7.1657 9.8293 -4.0657 H 0 0 0 0 0 0 6.4765 7.8650 -5.4369 H 0 0 0 0 0 0 5.8776 5.1873 -5.8392 H 0 0 0 0 0 0 4.2312 4.5474 -6.0139 H 0 0 0 0 0 0 4.6187 6.1743 -6.6073 H 0 0 0 0 0 0 -0.7309 2.9942 0.3616 N 0 3 0 0 0 0 -1.3260 3.7964 0.5487 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 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 40 2 0 0 0 5 6 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 10 1 0 0 0 8 11 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 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 22 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 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 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00002831 > 8_R_11_7_10_9 > 49.5814 > 0.00011507 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC00002831-6 $$$$ ZINC00002832 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.6188 -5.9825 -2.6318 C 0 0 0 0 0 0 -0.2930 -6.1231 -1.1795 C 0 0 0 0 0 0 -0.7824 -5.4077 -0.1074 C 0 0 0 0 0 0 -0.1504 -5.9377 1.0069 N 0 0 0 0 0 0 0.6577 -6.9121 0.5830 C 0 0 0 0 0 0 0.6233 -7.0753 -0.7325 N 0 0 0 0 0 0 -0.2782 -5.6590 1.9683 H 0 0 0 0 0 0 -1.7633 -4.2830 -0.0400 C 0 0 0 0 0 0 -1.0710 -2.9133 0.0557 C 0 0 0 0 0 0 -2.0346 -1.7253 0.1269 C 0 0 0 0 0 0 -3.2416 -1.9533 0.2177 O 0 0 0 0 0 0 -1.4308 -0.3880 0.0829 C 0 0 0 0 0 0 -2.1696 0.7794 0.0419 C 0 0 0 0 0 0 -1.3132 1.8805 0.0263 N 0 0 0 0 0 0 0.0012 1.4400 0.0446 C 0 0 0 0 0 0 -0.0408 0.0133 0.0834 C 0 0 0 0 0 0 1.2135 -0.6559 0.1150 C 0 0 0 0 0 0 2.4329 0.0490 0.1041 C 0 0 0 0 0 0 2.4393 1.4528 0.0626 C 0 0 0 0 0 0 1.2197 2.1490 0.0334 C 0 0 0 0 0 0 -1.7319 3.2734 -0.0058 C 0 0 0 0 0 0 -3.6652 0.9478 0.0167 C 0 0 0 0 0 0 -0.5215 -4.9474 -2.9580 H 0 0 0 0 0 0 0.0463 -6.5869 -3.2489 H 0 0 0 0 0 0 -1.6402 -6.3028 -2.8356 H 0 0 0 0 0 0 1.2764 -7.5069 1.2397 H 0 0 0 0 0 0 -2.4251 -4.4279 0.8153 H 0 0 0 0 0 0 -2.4061 -4.3087 -0.9214 H 0 0 0 0 0 0 -0.4293 -2.7805 -0.8148 H 0 0 0 0 0 0 -0.4387 -2.8903 0.9423 H 0 0 0 0 0 0 1.2649 -1.7315 0.1459 H 0 0 0 0 0 0 3.3697 -0.4912 0.1261 H 0 0 0 0 0 0 3.3762 1.9927 0.0532 H 0 0 0 0 0 0 1.2252 3.2267 0.0016 H 0 0 0 0 0 0 -2.2482 3.4808 -0.9434 H 0 0 0 0 0 0 -2.4019 3.4772 0.8298 H 0 0 0 0 0 0 -0.8780 3.9442 0.0738 H 0 0 0 0 0 0 -4.1055 0.6067 0.9540 H 0 0 0 0 0 0 -3.9805 1.9780 -0.1374 H 0 0 0 0 0 0 -4.1061 0.3602 -0.7889 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 1 0 0 0 4 7 1 0 0 0 5 26 1 0 0 0 5 6 2 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 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 22 1 0 0 0 14 15 1 0 0 0 14 21 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00002832 > 7.06358 > 0.000109307 > 1 > ZINC00002832-7 $$$$ ZINC00002832 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2886 -5.4241 -2.6476 C 0 0 0 0 0 0 -0.2229 -5.8915 -1.2301 C 0 0 0 0 0 0 -0.8377 -5.4263 -0.0896 C 0 0 0 0 0 0 0.4268 -7.1749 0.4708 C 0 0 0 0 0 0 0.5411 -6.9652 -0.8450 N 0 0 0 0 0 0 1.1110 -7.5260 -1.4724 H 0 0 0 0 0 0 -1.7845 -4.2870 0.1243 C 0 0 0 0 0 0 -1.0294 -2.9587 0.3063 C 0 0 0 0 0 0 -1.9664 -1.7684 0.5233 C 0 0 0 0 0 0 -3.1206 -2.0025 0.8786 O 0 0 0 0 0 0 -1.4072 -0.4406 0.2671 C 0 0 0 0 0 0 -2.1774 0.6925 0.0909 C 0 0 0 0 0 0 -1.3495 1.7979 -0.1047 N 0 0 0 0 0 0 -0.0244 1.3928 -0.0707 C 0 0 0 0 0 0 -0.0300 -0.0123 0.1795 C 0 0 0 0 0 0 1.2383 -0.6452 0.2884 C 0 0 0 0 0 0 2.4402 0.0737 0.1369 C 0 0 0 0 0 0 2.4115 1.4537 -0.1246 C 0 0 0 0 0 0 1.1756 2.1139 -0.2261 C 0 0 0 0 0 0 -1.8030 3.1650 -0.3112 C 0 0 0 0 0 0 -3.6760 0.8310 0.0892 C 0 0 0 0 0 0 0.7116 -5.3441 -3.0756 H 0 0 0 0 0 0 -0.8723 -6.1197 -3.2520 H 0 0 0 0 0 0 -0.7605 -4.4426 -2.7082 H 0 0 0 0 0 0 0.9117 -7.9499 1.0453 H 0 0 0 0 0 0 -2.4106 -4.4969 0.9936 H 0 0 0 0 0 0 -2.4598 -4.2212 -0.7308 H 0 0 0 0 0 0 -0.4200 -2.7622 -0.5757 H 0 0 0 0 0 0 -0.3621 -3.0236 1.1649 H 0 0 0 0 0 0 1.3127 -1.6976 0.4984 H 0 0 0 0 0 0 3.3934 -0.4298 0.2252 H 0 0 0 0 0 0 3.3341 2.0071 -0.2396 H 0 0 0 0 0 0 1.1542 3.1754 -0.4191 H 0 0 0 0 0 0 -2.2508 3.2596 -1.3007 H 0 0 0 0 0 0 -2.5404 3.4318 0.4464 H 0 0 0 0 0 0 -0.9752 3.8686 -0.2337 H 0 0 0 0 0 0 -4.0636 0.8310 1.1082 H 0 0 0 0 0 0 -4.0132 1.7461 -0.3958 H 0 0 0 0 0 0 -4.1486 0.0083 -0.4473 H 0 0 0 0 0 0 -0.4090 -6.2379 0.9326 N 0 3 0 0 0 0 -0.6958 -6.1496 1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 40 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 20 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 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00002832 > 43.6453 > 8.13985e-05 > 1 > ZINC00002832-8 $$$$ ZINC00002834 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.1333 -1.8775 2.6079 C 0 0 0 0 0 0 5.1193 -2.3506 1.1892 C 0 0 0 0 0 0 4.7344 -1.6769 0.0480 C 0 0 0 0 0 0 4.9409 -2.5742 -0.9896 N 0 0 0 0 0 0 5.4015 -3.7077 -0.4569 C 0 0 0 0 0 0 5.5300 -3.6426 0.8608 N 0 0 0 0 0 0 4.7816 -2.4102 -1.9722 H 0 0 0 0 0 0 4.2190 -0.2793 -0.1515 C 0 0 0 0 0 0 2.6654 -0.1149 -0.2428 C 0 0 0 0 0 0 2.0470 -0.6963 1.0567 C 0 0 0 0 0 0 2.1648 -0.8922 -1.4854 C 0 0 0 0 0 0 2.3223 1.4036 -0.3938 C 0 0 0 0 0 0 3.2427 2.1795 -0.6522 O 0 0 0 0 0 0 0.9459 1.8886 -0.2204 C 0 0 0 0 0 0 -0.2201 1.1600 -0.2928 C 0 0 0 0 0 0 -1.3218 1.9805 -0.0990 N 0 0 0 0 0 0 -0.8894 3.2820 0.0825 C 0 0 0 0 0 0 0.5338 3.2525 -0.0009 C 0 0 0 0 0 0 1.2091 4.4900 0.1455 C 0 0 0 0 0 0 0.5065 5.6918 0.3680 C 0 0 0 0 0 0 -0.8981 5.6875 0.4502 C 0 0 0 0 0 0 -1.5989 4.4767 0.3061 C 0 0 0 0 0 0 -2.7036 1.5430 -0.0965 C 0 0 0 0 0 0 4.1417 -1.9461 3.0537 H 0 0 0 0 0 0 5.8107 -2.4762 3.2171 H 0 0 0 0 0 0 5.4609 -0.8407 2.6771 H 0 0 0 0 0 0 5.6477 -4.5865 -1.0357 H 0 0 0 0 0 0 4.6877 0.1290 -1.0488 H 0 0 0 0 0 0 4.5972 0.3415 0.6628 H 0 0 0 0 0 0 0.9614 -0.6887 1.0731 H 0 0 0 0 0 0 2.3311 -1.7380 1.2036 H 0 0 0 0 0 0 2.3871 -0.1427 1.9328 H 0 0 0 0 0 0 2.7494 -0.6297 -2.3680 H 0 0 0 0 0 0 2.2547 -1.9688 -1.3411 H 0 0 0 0 0 0 1.1263 -0.6963 -1.7367 H 0 0 0 0 0 0 -0.3779 0.1067 -0.4635 H 0 0 0 0 0 0 2.2877 4.5094 0.0830 H 0 0 0 0 0 0 1.0498 6.6206 0.4753 H 0 0 0 0 0 0 -1.4343 6.6108 0.6208 H 0 0 0 0 0 0 -2.6760 4.4620 0.3638 H 0 0 0 0 0 0 -3.1662 1.7961 0.8581 H 0 0 0 0 0 0 -3.2473 2.0430 -0.8986 H 0 0 0 0 0 0 -2.7660 0.4647 -0.2446 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 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 27 1 0 0 0 5 6 2 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 11 1 0 0 0 9 12 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 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 36 1 0 0 0 16 17 1 0 0 0 16 23 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 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 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00002834 > 19.4767 > 8.2013e-05 > 1 > ZINC00002834-9 $$$$ ZINC00002834 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.0029 -1.7819 2.6451 C 0 0 0 0 0 0 5.0555 -2.2658 1.2322 C 0 0 0 0 0 0 4.7085 -1.6589 0.0448 C 0 0 0 0 0 0 5.4692 -3.7053 -0.4164 C 0 0 0 0 0 0 5.5112 -3.5191 0.9067 N 0 0 0 0 0 0 5.8435 -4.2068 1.5770 H 0 0 0 0 0 0 4.1708 -0.2845 -0.2495 C 0 0 0 0 0 0 2.6122 -0.1703 -0.3596 C 0 0 0 0 0 0 1.9754 -0.6737 0.9639 C 0 0 0 0 0 0 2.1204 -1.0246 -1.5535 C 0 0 0 0 0 0 2.2620 1.3305 -0.6170 C 0 0 0 0 0 0 3.1621 2.0593 -1.0311 O 0 0 0 0 0 0 0.9182 1.8446 -0.3423 C 0 0 0 0 0 0 -0.2734 1.1604 -0.4246 C 0 0 0 0 0 0 -1.3359 1.9996 -0.1213 N 0 0 0 0 0 0 -0.8519 3.2712 0.1319 C 0 0 0 0 0 0 0.5643 3.2030 -0.0198 C 0 0 0 0 0 0 1.2901 4.4047 0.1734 C 0 0 0 0 0 0 0.6404 5.6095 0.5100 C 0 0 0 0 0 0 -0.7581 5.6437 0.6614 C 0 0 0 0 0 0 -1.5073 4.4689 0.4704 C 0 0 0 0 0 0 -2.7322 1.6106 -0.0910 C 0 0 0 0 0 0 4.2856 -2.3660 3.2230 H 0 0 0 0 0 0 5.9828 -1.8656 3.1171 H 0 0 0 0 0 0 4.6978 -0.7358 2.6857 H 0 0 0 0 0 0 5.7733 -4.5911 -0.9536 H 0 0 0 0 0 0 4.6443 0.0630 -1.1701 H 0 0 0 0 0 0 4.5339 0.3905 0.5284 H 0 0 0 0 0 0 0.8894 -0.7205 0.9265 H 0 0 0 0 0 0 2.2953 -1.6830 1.2176 H 0 0 0 0 0 0 2.2393 -0.0262 1.8019 H 0 0 0 0 0 0 2.6528 -0.7641 -2.4696 H 0 0 0 0 0 0 2.2610 -2.0901 -1.3745 H 0 0 0 0 0 0 1.0625 -0.8865 -1.7654 H 0 0 0 0 0 0 -0.4784 0.1309 -0.6724 H 0 0 0 0 0 0 2.3638 4.3999 0.0555 H 0 0 0 0 0 0 1.2170 6.5140 0.6497 H 0 0 0 0 0 0 -1.2538 6.5703 0.9178 H 0 0 0 0 0 0 -2.5812 4.4879 0.5770 H 0 0 0 0 0 0 -3.1491 1.8156 0.8958 H 0 0 0 0 0 0 -3.2880 2.1828 -0.8349 H 0 0 0 0 0 0 -2.8425 0.5479 -0.3076 H 0 0 0 0 0 0 4.9862 -2.5744 -0.9421 N 0 3 0 0 0 0 4.8537 -2.4114 -1.9360 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 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 43 2 0 0 0 5 6 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 10 1 0 0 0 8 11 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 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 35 1 0 0 0 15 16 1 0 0 0 15 22 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 36 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 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00002834 > 61.362 > 9.84532e-05 > 1 > ZINC00002834-10 $$$$ ZINC00003434 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.1578 -0.9736 -1.7973 C 0 0 0 0 0 0 -0.9835 -1.2715 -0.8779 C 0 0 0 0 0 0 -1.2143 -2.0322 0.2878 C 0 0 0 0 0 0 -0.1523 -2.3639 1.1482 C 0 0 0 0 0 0 1.1545 -1.9381 0.8475 C 0 0 0 0 0 0 1.3922 -1.1759 -0.3110 C 0 0 0 0 0 0 0.3312 -0.8294 -1.1758 C 0 0 0 0 0 0 0.5889 -0.0831 -2.2694 N 0 0 0 0 0 0 1.6345 -0.4614 -3.2149 C 0 0 0 0 0 0 1.2270 -0.1511 -4.6630 C 0 0 0 0 0 0 0.6855 1.2576 -4.8277 C 0 0 0 0 0 0 0.6801 1.8686 -6.0994 C 0 0 0 0 0 0 0.1732 3.1742 -6.2532 C 0 0 0 0 0 0 -0.3290 3.8689 -5.1378 C 0 0 0 0 0 0 -0.3274 3.2600 -3.8682 C 0 0 0 0 0 0 0.1766 1.9532 -3.7063 C 0 0 0 0 0 0 0.1698 1.3174 -2.3222 C 0 0 0 0 0 0 0.1645 3.7730 -7.4779 O 0 0 0 0 0 0 -0.3994 -3.1008 2.2677 O 0 0 0 0 0 0 -2.6077 -0.0154 -1.5399 H 0 0 0 0 0 0 -1.8462 -0.9404 -2.8419 H 0 0 0 0 0 0 -2.9247 -1.7431 -1.7099 H 0 0 0 0 0 0 -2.2118 -2.3724 0.5244 H 0 0 0 0 0 0 1.9811 -2.1848 1.4964 H 0 0 0 0 0 0 2.3968 -0.8443 -0.5264 H 0 0 0 0 0 0 2.5384 0.0956 -2.9644 H 0 0 0 0 0 0 1.8777 -1.5205 -3.1170 H 0 0 0 0 0 0 2.0773 -0.3040 -5.3282 H 0 0 0 0 0 0 0.4488 -0.8470 -4.9783 H 0 0 0 0 0 0 1.0655 1.3282 -6.9510 H 0 0 0 0 0 0 -0.7172 4.8699 -5.2569 H 0 0 0 0 0 0 -0.7159 3.8004 -3.0177 H 0 0 0 0 0 0 -0.8296 1.4243 -1.9011 H 0 0 0 0 0 0 0.8338 1.8975 -1.6801 H 0 0 0 0 0 0 0.5114 3.2268 -8.1652 H 0 0 0 0 0 0 0.3696 -3.2773 2.7865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00003434 > 0.562326 > 7.82148e-05 > 1 > ZINC00003434-11 $$$$ ZINC00003629 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.9824 -3.8152 -0.8298 C 0 0 0 0 0 0 -3.6043 -4.4745 -0.7342 C 0 0 0 0 0 0 -2.6181 -3.4611 -0.6560 O 0 0 0 0 0 0 -1.3291 -3.7916 -0.4368 C 0 0 0 0 0 0 -0.9576 -4.9624 -0.3307 O 0 0 0 0 0 0 -0.4400 -2.5881 -0.3110 C 0 0 0 0 0 0 0.9218 -2.6741 -0.4261 C 0 0 0 0 0 0 1.7348 -1.5466 -0.3268 N 0 0 0 0 0 0 1.2523 -0.3168 -0.1521 C 0 0 0 0 0 0 -0.1395 -0.1242 -0.0157 C 0 0 0 0 0 0 -0.2507 1.2296 0.1346 C 0 0 0 0 0 0 1.0355 1.7333 0.0817 N 0 0 0 0 0 0 1.2812 2.7109 0.1660 H 0 0 0 0 0 0 1.9773 0.7799 -0.0968 N 0 0 0 0 0 0 -1.1594 -1.2382 -0.0418 C 0 0 2 0 0 0 -1.8151 -1.0806 -0.8961 H 0 0 0 0 0 0 -1.9676 -1.2082 1.2601 C 0 0 0 0 0 0 -1.3551 -1.6501 2.4553 C 0 0 0 0 0 0 -2.0651 -1.6487 3.6706 C 0 0 0 0 0 0 -3.3975 -1.1992 3.7039 C 0 0 0 0 0 0 -4.0134 -0.7469 2.5219 C 0 0 0 0 0 0 -3.3075 -0.7450 1.3025 C 0 0 0 0 0 0 -4.1176 -0.1575 -0.1072 Cl 0 0 0 0 0 0 1.7206 -3.9430 -0.6960 C 0 0 0 0 0 0 -5.7689 -4.5666 -0.8973 H 0 0 0 0 0 0 -5.1814 -3.1988 0.0473 H 0 0 0 0 0 0 -5.0508 -3.1763 -1.7104 H 0 0 0 0 0 0 -3.4195 -5.1029 -1.6065 H 0 0 0 0 0 0 -3.5559 -5.1130 0.1494 H 0 0 0 0 0 0 2.7360 -1.6177 -0.4252 H 0 0 0 0 0 0 -1.1186 1.8578 0.2754 H 0 0 0 0 0 0 -0.3300 -1.9935 2.4398 H 0 0 0 0 0 0 -1.5856 -1.9926 4.5761 H 0 0 0 0 0 0 -3.9454 -1.1973 4.6350 H 0 0 0 0 0 0 -5.0344 -0.3958 2.5485 H 0 0 0 0 0 0 1.3704 -4.4308 -1.6066 H 0 0 0 0 0 0 2.7855 -3.7439 -0.8202 H 0 0 0 0 0 0 1.6125 -4.6450 0.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 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 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00003629 > 15_S_17_6_10_16 > 20.6088 > 0.00010452 > 1 > 15_S_17_6_10_16 > 15_S_17_6_10_16 > ZINC00003629-12 $$$$ ZINC00003629 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.9746 -3.7913 -0.8570 C 0 0 0 0 0 0 -3.6045 -4.4635 -0.7390 C 0 0 0 0 0 0 -2.6078 -3.4600 -0.6615 O 0 0 0 0 0 0 -1.3261 -3.8018 -0.4208 C 0 0 0 0 0 0 -0.9684 -4.9749 -0.2938 O 0 0 0 0 0 0 -0.4248 -2.6070 -0.2984 C 0 0 0 0 0 0 0.9398 -2.7145 -0.4180 C 0 0 0 0 0 0 1.7734 -1.6011 -0.3207 N 0 0 0 0 0 0 1.2092 -0.3587 -0.1258 C 0 0 0 0 0 0 -0.1149 -0.1387 0.0108 C 0 0 0 0 0 0 -0.2040 1.2734 0.1787 C 0 0 0 0 0 0 0.9925 1.8583 0.1445 N 0 0 0 0 0 0 2.8614 0.9966 -0.1105 H 0 0 0 0 0 0 1.8654 0.8427 -0.0435 N 0 0 0 0 0 0 -1.1410 -1.2467 -0.0261 C 0 0 2 0 0 0 -1.7910 -1.0798 -0.8831 H 0 0 0 0 0 0 -1.9564 -1.2184 1.2708 C 0 0 0 0 0 0 -1.3509 -1.6618 2.4691 C 0 0 0 0 0 0 -2.0674 -1.6597 3.6806 C 0 0 0 0 0 0 -3.3993 -1.2085 3.7070 C 0 0 0 0 0 0 -4.0087 -0.7561 2.5218 C 0 0 0 0 0 0 -3.2967 -0.7550 1.3061 C 0 0 0 0 0 0 -4.1012 -0.1722 -0.1087 Cl 0 0 0 0 0 0 1.7178 -3.9951 -0.6915 C 0 0 0 0 0 0 -5.7679 -4.5352 -0.9269 H 0 0 0 0 0 0 -5.1777 -3.1648 0.0119 H 0 0 0 0 0 0 -5.0263 -3.1598 -1.7442 H 0 0 0 0 0 0 -3.4171 -5.1036 -1.6021 H 0 0 0 0 0 0 -3.5728 -5.0925 0.1521 H 0 0 0 0 0 0 2.7691 -1.7278 -0.4247 H 0 0 0 0 0 0 -1.0857 1.8812 0.3241 H 0 0 0 0 0 0 -0.3263 -2.0060 2.4594 H 0 0 0 0 0 0 -1.5933 -2.0032 4.5891 H 0 0 0 0 0 0 -3.9519 -1.2045 4.6354 H 0 0 0 0 0 0 -5.0293 -0.4033 2.5430 H 0 0 0 0 0 0 1.3517 -4.4802 -1.5974 H 0 0 0 0 0 0 2.7846 -3.8147 -0.8258 H 0 0 0 0 0 0 1.6054 -4.6938 0.1387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 30 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 31 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 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 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00003629 > 15_S_17_6_10_16 > 36.3387 > 5.93962e-05 > 1 > 15_S_17_6_10_16 > 15_S_17_6_10_16 > ZINC00003629-13 $$$$ ZINC00003728 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.5566 6.5935 -2.3042 C 0 0 0 0 0 0 2.1602 5.1805 -2.2878 C 0 0 0 0 0 0 2.7953 4.8160 -0.9518 C 0 0 0 0 0 0 2.3725 3.9316 -0.0311 C 0 0 0 0 0 0 3.3488 3.8851 1.1163 C 0 0 0 0 0 0 4.3585 4.8167 0.6536 N 0 0 0 0 0 0 4.0732 5.3603 -0.5310 C 0 0 0 0 0 0 4.7899 6.1660 -1.1138 O 0 0 0 0 0 0 1.1047 3.1790 -0.0384 C 0 0 0 0 0 0 1.1171 1.8041 0.2842 C 0 0 0 0 0 0 -0.0847 1.0676 0.2813 C 0 0 0 0 0 0 -1.2999 1.7026 -0.0340 C 0 0 0 0 0 0 -1.3170 3.0717 -0.3604 C 0 0 0 0 0 0 -0.1174 3.8114 -0.3588 C 0 0 0 0 0 0 -2.4911 0.9578 -0.0369 N 0 0 0 0 0 0 -2.9770 0.0339 -0.9530 C 0 0 0 0 0 0 -4.1845 -0.3841 -0.4457 C 0 0 0 0 0 0 -4.4259 0.2676 0.7628 N 0 0 0 0 0 0 -3.3815 1.0578 0.9665 C 0 0 0 0 0 0 -3.2320 1.9318 2.1700 C 0 0 0 0 0 0 1.0963 6.8068 -3.2693 H 0 0 0 0 0 0 0.7944 6.7216 -1.5366 H 0 0 0 0 0 0 2.3251 7.3494 -2.1360 H 0 0 0 0 0 0 2.9282 5.1070 -3.0595 H 0 0 0 0 0 0 1.4013 4.4463 -2.5552 H 0 0 0 0 0 0 2.8870 4.2284 2.0430 H 0 0 0 0 0 0 3.7623 2.8860 1.2577 H 0 0 0 0 0 0 5.2012 5.0362 1.1624 H 0 0 0 0 0 0 2.0435 1.3027 0.5235 H 0 0 0 0 0 0 -0.0893 0.0147 0.5202 H 0 0 0 0 0 0 -2.2560 3.5427 -0.6095 H 0 0 0 0 0 0 -0.1461 4.8631 -0.5994 H 0 0 0 0 0 0 -2.4596 -0.2464 -1.8604 H 0 0 0 0 0 0 -4.8906 -1.0965 -0.8482 H 0 0 0 0 0 0 -3.2714 2.9826 1.8852 H 0 0 0 0 0 0 -4.0473 1.7397 2.8686 H 0 0 0 0 0 0 -2.2925 1.7247 2.6816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00003728 > 8.37839 > 9.55249e-05 > 1 > ZINC00003728-14 $$$$ ZINC00003728 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5061 6.6413 -2.1867 C 0 0 0 0 0 0 2.0887 5.2211 -2.2565 C 0 0 0 0 0 0 2.8027 4.8028 -0.9771 C 0 0 0 0 0 0 2.4282 3.8905 -0.0628 C 0 0 0 0 0 0 3.4755 3.7927 1.0172 C 0 0 0 0 0 0 4.4651 4.7297 0.5230 N 0 0 0 0 0 0 4.1114 5.3185 -0.6207 C 0 0 0 0 0 0 4.7977 6.1369 -1.2208 O 0 0 0 0 0 0 1.1523 3.1531 -0.0189 C 0 0 0 0 0 0 1.1633 1.7658 0.2368 C 0 0 0 0 0 0 -0.0446 1.0414 0.2696 C 0 0 0 0 0 0 -1.2718 1.7040 0.0539 C 0 0 0 0 0 0 -1.2856 3.0925 -0.1973 C 0 0 0 0 0 0 -0.0767 3.8139 -0.2304 C 0 0 0 0 0 0 -2.4791 0.9724 0.0750 N 0 0 0 0 0 0 -2.7814 -0.0497 -0.7927 C 0 0 0 0 0 0 -4.0318 -0.5055 -0.4627 C 0 0 0 0 0 0 -3.5056 1.1478 0.9283 C 0 0 0 0 0 0 -3.5935 2.1418 2.0441 C 0 0 0 0 0 0 0.9907 6.8952 -3.1134 H 0 0 0 0 0 0 0.7964 6.7536 -1.3682 H 0 0 0 0 0 0 2.2956 7.3806 -2.0422 H 0 0 0 0 0 0 2.8059 5.1660 -3.0772 H 0 0 0 0 0 0 1.3047 4.5057 -2.5000 H 0 0 0 0 0 0 3.0795 4.1079 1.9834 H 0 0 0 0 0 0 3.8853 2.7852 1.0964 H 0 0 0 0 0 0 5.3423 4.9232 0.9825 H 0 0 0 0 0 0 2.1001 1.2497 0.3955 H 0 0 0 0 0 0 -0.0173 -0.0217 0.4629 H 0 0 0 0 0 0 -2.2146 3.6150 -0.3751 H 0 0 0 0 0 0 -0.0959 4.8776 -0.4179 H 0 0 0 0 0 0 -2.0966 -0.3648 -1.5721 H 0 0 0 0 0 0 -4.6375 -1.2928 -0.8967 H 0 0 0 0 0 0 -3.8199 3.1225 1.6242 H 0 0 0 0 0 0 -4.3808 1.8424 2.7365 H 0 0 0 0 0 0 -2.6375 2.1730 2.5688 H 0 0 0 0 0 0 -4.4472 0.2531 0.5993 N 0 3 0 0 0 0 -5.3400 0.1521 1.0719 H 0 0 0 0 0 0 1 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 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 7 8 2 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 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 37 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00003728 > 50.8017 > 0.000131985 > 1 > ZINC00003728-15 $$$$ ZINC00003760 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.9526 -2.2785 2.5127 C 0 0 0 0 0 0 4.8656 -2.5371 1.0427 C 0 0 0 0 0 0 4.6316 -1.6457 0.0173 C 0 0 0 0 0 0 4.6529 -2.4058 -1.1419 N 0 0 0 0 0 0 4.8906 -3.6706 -0.7868 C 0 0 0 0 0 0 5.0248 -3.8221 0.5237 N 0 0 0 0 0 0 4.5305 -2.0758 -2.0877 H 0 0 0 0 0 0 4.3837 -0.1726 0.0316 C 0 0 0 0 0 0 2.8852 0.1664 -0.0304 C 0 0 0 0 0 0 2.5857 1.6709 -0.0216 C 0 0 0 0 0 0 3.5168 2.4749 -0.0287 O 0 0 0 0 0 0 1.1766 2.0444 -0.0130 C 0 0 0 0 0 0 0.1240 1.1600 0.0008 C 0 0 0 0 0 0 -1.0812 1.8490 0.0063 N 0 0 0 0 0 0 -0.8249 3.2109 -0.0035 C 0 0 0 0 0 0 0.5935 3.3590 -0.0153 C 0 0 0 0 0 0 1.1041 4.6801 -0.0263 C 0 0 0 0 0 0 0.2462 5.7989 -0.0260 C 0 0 0 0 0 0 -1.1500 5.6226 -0.0144 C 0 0 0 0 0 0 -1.6877 4.3226 -0.0031 C 0 0 0 0 0 0 -2.3956 1.2387 0.0211 C 0 0 0 0 0 0 4.0997 -1.6970 2.8612 H 0 0 0 0 0 0 4.9714 -3.2095 3.0797 H 0 0 0 0 0 0 5.8580 -1.7241 2.7584 H 0 0 0 0 0 0 4.9662 -4.4875 -1.4903 H 0 0 0 0 0 0 4.9067 0.2938 -0.8048 H 0 0 0 0 0 0 4.8209 0.2597 0.9331 H 0 0 0 0 0 0 2.3802 -0.2901 0.8206 H 0 0 0 0 0 0 2.4498 -0.2633 -0.9319 H 0 0 0 0 0 0 0.1321 0.0789 0.0082 H 0 0 0 0 0 0 2.1748 4.8273 -0.0348 H 0 0 0 0 0 0 0.6633 6.7966 -0.0343 H 0 0 0 0 0 0 -1.8050 6.4829 -0.0139 H 0 0 0 0 0 0 -2.7565 4.1764 0.0063 H 0 0 0 0 0 0 -2.9383 1.5595 0.9110 H 0 0 0 0 0 0 -2.9523 1.5463 -0.8648 H 0 0 0 0 0 0 -2.3147 0.1515 0.0288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00003760 > 3.74884 > 0.000127461 > 1 > ZINC00003760-16 $$$$ ZINC00003760 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.6526 -2.3397 2.5310 C 0 0 0 0 0 0 4.7696 -2.5301 1.0538 C 0 0 0 0 0 0 4.6632 -1.6377 0.0110 C 0 0 0 0 0 0 5.0928 -3.6517 -0.8436 C 0 0 0 0 0 0 5.0359 -3.7527 0.4887 N 0 0 0 0 0 0 5.1785 -4.6135 1.0097 H 0 0 0 0 0 0 4.3938 -0.1653 -0.0020 C 0 0 0 0 0 0 2.8844 0.1373 -0.0403 C 0 0 0 0 0 0 2.5851 1.6407 -0.0782 C 0 0 0 0 0 0 3.5264 2.4266 -0.1583 O 0 0 0 0 0 0 1.1826 2.0283 -0.0243 C 0 0 0 0 0 0 0.1182 1.1613 0.0575 C 0 0 0 0 0 0 -1.0749 1.8702 0.0894 N 0 0 0 0 0 0 -0.8000 3.2271 0.0278 C 0 0 0 0 0 0 0.6189 3.3518 -0.0444 C 0 0 0 0 0 0 1.1486 4.6636 -0.1165 C 0 0 0 0 0 0 0.3075 5.7949 -0.1167 C 0 0 0 0 0 0 -1.0894 5.6414 -0.0445 C 0 0 0 0 0 0 -1.6453 4.3513 0.0280 C 0 0 0 0 0 0 -2.3987 1.2852 0.1741 C 0 0 0 0 0 0 4.0645 -3.1408 2.9806 H 0 0 0 0 0 0 5.6407 -2.3310 2.9932 H 0 0 0 0 0 0 4.1624 -1.3923 2.7592 H 0 0 0 0 0 0 5.2906 -4.4499 -1.5433 H 0 0 0 0 0 0 4.8969 0.2855 -0.8595 H 0 0 0 0 0 0 4.8441 0.2836 0.8855 H 0 0 0 0 0 0 2.4006 -0.2885 0.8387 H 0 0 0 0 0 0 2.4300 -0.3213 -0.9180 H 0 0 0 0 0 0 0.0998 0.0822 0.0972 H 0 0 0 0 0 0 2.2190 4.8002 -0.1719 H 0 0 0 0 0 0 0.7361 6.7865 -0.1721 H 0 0 0 0 0 0 -1.7313 6.5121 -0.0447 H 0 0 0 0 0 0 -2.7158 4.2256 0.0839 H 0 0 0 0 0 0 -2.9006 1.6432 1.0739 H 0 0 0 0 0 0 -2.9855 1.5785 -0.6973 H 0 0 0 0 0 0 -2.3394 0.1974 0.2111 H 0 0 0 0 0 0 4.8636 -2.3666 -1.1363 N 0 3 0 0 0 0 4.8580 -1.9825 -2.0770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 37 2 0 0 0 5 6 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 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 29 1 0 0 0 13 14 1 0 0 0 13 20 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00003760 > 41.5845 > 0.000143879 > 1 > ZINC00003760-17 $$$$ ZINC00003978 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.3972 -7.8553 0.6967 C 0 0 0 0 0 0 6.2891 -7.8706 -0.3766 C 0 0 1 0 0 0 6.5712 -7.1589 -1.1531 H 0 0 0 0 0 0 6.1486 -9.2601 -1.0499 C 0 0 0 0 0 0 5.3425 -10.2250 -0.1786 C 0 0 0 0 0 0 5.5066 -11.4369 -0.2471 O 0 0 0 0 0 0 4.4401 -9.6563 0.6387 N 0 0 0 0 0 0 4.1646 -8.3088 0.7293 N 0 0 0 0 0 0 4.9665 -7.4209 0.2275 C 0 0 0 0 0 0 4.5944 -6.0233 0.2559 C 0 0 0 0 0 0 3.3229 -5.6408 0.0146 C 0 0 0 0 0 0 2.8191 -4.2572 0.0071 C 0 0 0 0 0 0 1.4564 -4.0340 -0.2877 C 0 0 0 0 0 0 0.9304 -2.7270 -0.3089 C 0 0 0 0 0 0 1.7650 -1.6234 -0.0389 C 0 0 0 0 0 0 3.1219 -1.8388 0.2649 C 0 0 0 0 0 0 3.6488 -3.1456 0.2849 C 0 0 0 0 0 0 1.2630 -0.3063 -0.0451 N 0 0 0 0 0 0 1.4760 0.7781 0.7987 C 0 0 0 0 0 0 0.7248 1.8056 0.2720 C 0 0 0 0 0 0 0.0732 1.3656 -0.8813 N 0 0 0 0 0 0 0.4386 0.1005 -1.0188 C 0 0 0 0 0 0 7.1776 -8.5409 1.5166 H 0 0 0 0 0 0 8.3582 -8.1470 0.2723 H 0 0 0 0 0 0 7.5206 -6.8598 1.1252 H 0 0 0 0 0 0 7.1239 -9.6914 -1.2762 H 0 0 0 0 0 0 5.6204 -9.1623 -1.9987 H 0 0 0 0 0 0 3.8501 -10.2605 1.1919 H 0 0 0 0 0 0 5.3753 -5.3084 0.4604 H 0 0 0 0 0 0 2.5828 -6.4029 -0.1950 H 0 0 0 0 0 0 0.8009 -4.8671 -0.4963 H 0 0 0 0 0 0 -0.1160 -2.5697 -0.5215 H 0 0 0 0 0 0 3.7561 -0.9912 0.4748 H 0 0 0 0 0 0 4.6941 -3.2724 0.5184 H 0 0 0 0 0 0 2.1076 0.7474 1.6760 H 0 0 0 0 0 0 0.6060 2.8197 0.6264 H 0 0 0 0 0 0 0.1018 -0.5156 -1.8416 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 11 2 0 0 0 10 29 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 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 22 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 22 37 1 0 0 0 M END > ZINC00003978 > 2_S_9_4_1_3 > 9.12326 > 8.32316e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00003978-18 $$$$ ZINC00004303 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2334 1.1908 -0.3271 C 0 0 0 0 0 0 -0.1492 0.0365 0.4676 C 0 0 0 0 0 0 1.1132 -0.3723 0.9255 C 0 0 0 0 0 0 2.2511 0.2929 0.6420 N 0 0 0 0 0 0 2.1801 1.4038 -0.1311 C 0 0 0 0 0 0 0.9484 1.8871 -0.6282 C 0 0 0 0 0 0 3.5248 2.0983 -0.3961 C 0 0 2 0 0 0 4.2890 1.4193 -0.0187 H 0 0 0 0 0 0 3.6452 3.3994 0.4211 C 0 0 0 0 0 0 3.0878 4.9092 -0.0172 S 0 0 0 0 0 0 4.2545 3.2756 1.6187 N 0 0 0 0 0 0 3.9061 2.2845 -1.8865 C 0 0 0 0 0 0 3.1387 2.0298 -2.8185 O 0 0 0 0 0 0 5.1745 2.7109 -2.0458 O 0 0 0 0 0 0 5.6559 3.0038 -3.3462 C 0 0 0 0 0 0 6.9120 3.8781 -3.2221 C 0 0 0 0 0 0 6.6500 5.2500 -2.5926 C 0 0 0 0 0 0 7.8220 6.1327 -3.0398 C 0 0 0 0 0 0 8.4321 5.4492 -4.2739 C 0 0 0 0 0 0 7.5502 4.2306 -4.5665 C 0 0 0 0 0 0 -1.1863 1.5368 -0.7000 H 0 0 0 0 0 0 -1.0342 -0.5276 0.7208 H 0 0 0 0 0 0 1.2135 -1.2552 1.5395 H 0 0 0 0 0 0 0.9113 2.7767 -1.2424 H 0 0 0 0 0 0 4.5296 2.3634 1.9522 H 0 0 0 0 0 0 4.3354 4.1000 2.1947 H 0 0 0 0 0 0 5.8846 2.0724 -3.8655 H 0 0 0 0 0 0 4.8959 3.5264 -3.9300 H 0 0 0 0 0 0 7.6541 3.3531 -2.6181 H 0 0 0 0 0 0 5.7158 5.6626 -2.9776 H 0 0 0 0 0 0 6.5550 5.1989 -1.5070 H 0 0 0 0 0 0 8.5682 6.2057 -2.2474 H 0 0 0 0 0 0 7.4863 7.1467 -3.2617 H 0 0 0 0 0 0 9.4501 5.1276 -4.0490 H 0 0 0 0 0 0 8.4871 6.1215 -5.1312 H 0 0 0 0 0 0 8.1139 3.4004 -4.9940 H 0 0 0 0 0 0 6.7759 4.5068 -5.2843 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 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 7 12 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 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 20 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00004303 > 7_S_9_12_5_8 > 40.1473 > 7.36244e-05 > 1 > 7_S_9_12_5_8 > 7_S_9_12_5_8 > ZINC00004303-19 $$$$ ZINC00004404 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.6811 -0.3705 5.7766 C 0 0 0 0 0 0 5.0996 -1.4829 6.6767 C 0 0 1 0 0 0 5.2148 -2.4250 6.1389 H 0 0 0 0 0 0 5.9197 -1.6005 7.9876 C 0 0 0 0 0 0 5.2240 -2.4996 9.0142 C 0 0 0 0 0 0 5.8645 -3.1181 9.8565 O 0 0 0 0 0 0 3.8813 -2.5419 8.9461 N 0 0 0 0 0 0 3.0894 -1.8533 8.0528 N 0 0 0 0 0 0 3.6099 -1.3261 6.9910 C 0 0 0 0 0 0 2.7753 -0.5213 6.1243 C 0 0 0 0 0 0 2.0975 0.5420 6.6682 C 0 0 0 0 0 0 1.3003 1.2045 5.6601 C 0 0 0 0 0 0 0.4570 2.3330 5.7466 C 0 0 0 0 0 0 -0.2480 2.8375 4.6264 C 0 0 0 0 0 0 -0.1155 2.2016 3.3724 C 0 0 0 0 0 0 0.7206 1.0672 3.2564 C 0 0 0 0 0 0 1.4138 0.5794 4.3767 C 0 0 0 0 0 0 2.4893 -0.8133 4.4380 S 0 0 0 0 0 0 -0.8250 2.7373 2.3183 O 0 0 0 0 0 0 -0.7252 2.1183 1.0449 C 0 0 0 0 0 0 -1.0770 3.9384 4.6814 O 0 0 0 0 0 0 -1.2527 4.5992 5.9246 C 0 0 0 0 0 0 5.5101 0.6197 6.2011 H 0 0 0 0 0 0 6.7580 -0.4935 5.6585 H 0 0 0 0 0 0 5.2569 -0.3853 4.7736 H 0 0 0 0 0 0 6.9184 -1.9880 7.7853 H 0 0 0 0 0 0 6.0451 -0.6200 8.4475 H 0 0 0 0 0 0 3.3859 -3.0742 9.6464 H 0 0 0 0 0 0 2.1446 0.8443 7.7037 H 0 0 0 0 0 0 0.3695 2.8024 6.7111 H 0 0 0 0 0 0 0.8487 0.5495 2.3204 H 0 0 0 0 0 0 -1.0812 1.0877 1.0733 H 0 0 0 0 0 0 0.2990 2.1395 0.6703 H 0 0 0 0 0 0 -1.3468 2.6613 0.3331 H 0 0 0 0 0 0 -1.9390 5.4354 5.7921 H 0 0 0 0 0 0 -1.6854 3.9330 6.6721 H 0 0 0 0 0 0 -0.3105 5.0022 6.2980 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 18 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 21 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 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00004404 > 2_S_9_4_1_3 > 10.6633 > 0.00012932 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00004404-20 $$$$ ZINC00004619 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9670 7.2724 -1.5315 C 0 0 0 0 0 0 -3.5754 6.7304 -1.6009 C 0 0 0 0 0 0 -3.0474 5.6142 -0.9884 C 0 0 0 0 0 0 -1.7185 5.5781 -1.3880 N 0 0 0 0 0 0 -1.5070 6.6191 -2.1933 C 0 0 0 0 0 0 -2.5926 7.3630 -2.3650 N 0 0 0 0 0 0 -1.0479 4.8635 -1.1195 H 0 0 0 0 0 0 -3.6668 4.5980 -0.0709 C 0 0 0 0 0 0 -3.0252 3.2488 -0.1673 C 0 0 0 0 0 0 -1.7462 3.0233 0.1438 N 0 0 0 0 0 0 -1.3190 1.7226 -0.1395 C 0 0 0 0 0 0 -2.3515 0.9307 -0.5826 C 0 0 0 0 0 0 -3.8502 1.8087 -0.7407 S 0 0 0 0 0 0 0.0818 1.3456 0.0758 C 0 0 0 0 0 0 0.3518 0.1486 0.7733 C 0 0 0 0 0 0 1.6756 -0.2649 1.0063 C 0 0 0 0 0 0 2.7424 0.5189 0.5353 C 0 0 0 0 0 0 2.4855 1.7097 -0.1700 C 0 0 0 0 0 0 1.1547 2.1391 -0.4138 C 0 0 0 0 0 0 0.8546 3.2876 -1.1237 O 0 0 0 0 0 0 1.9223 4.1045 -1.5810 C 0 0 0 0 0 0 -5.2925 7.3893 -0.4982 H 0 0 0 0 0 0 -5.0367 8.2491 -2.0109 H 0 0 0 0 0 0 -5.6708 6.6084 -2.0325 H 0 0 0 0 0 0 -0.5556 6.8335 -2.6584 H 0 0 0 0 0 0 -4.7290 4.4959 -0.2932 H 0 0 0 0 0 0 -3.5951 4.9417 0.9611 H 0 0 0 0 0 0 -2.3071 -0.1116 -0.8572 H 0 0 0 0 0 0 -0.4666 -0.4510 1.1438 H 0 0 0 0 0 0 1.8712 -1.1793 1.5479 H 0 0 0 0 0 0 3.7612 0.2061 0.7126 H 0 0 0 0 0 0 3.3352 2.2753 -0.5189 H 0 0 0 0 0 0 2.5291 4.4697 -0.7513 H 0 0 0 0 0 0 2.5573 3.5713 -2.2896 H 0 0 0 0 0 0 1.5136 4.9736 -2.0963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00004619 > 12.5195 > 0.000181125 > 1 > ZINC00004619-21 $$$$ ZINC00004619 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.9812 7.1727 -1.9345 C 0 0 0 0 0 0 -3.6266 6.5432 -1.9106 C 0 0 0 0 0 0 -3.2028 5.3141 -1.4555 C 0 0 0 0 0 0 -1.4276 6.4109 -2.2600 C 0 0 0 0 0 0 -2.5103 7.1846 -2.3932 N 0 0 0 0 0 0 -2.5054 8.1166 -2.7974 H 0 0 0 0 0 0 -3.9611 4.1674 -0.8287 C 0 0 0 0 0 0 -3.1090 3.2263 -0.0307 C 0 0 0 0 0 0 -1.9487 2.7349 -0.4734 N 0 0 0 0 0 0 -1.2687 1.9528 0.4655 C 0 0 0 0 0 0 -1.9982 1.7976 1.6197 C 0 0 0 0 0 0 -3.5062 2.6741 1.5877 S 0 0 0 0 0 0 0.0476 1.3984 0.1368 C 0 0 0 0 0 0 0.2960 0.0445 0.4496 C 0 0 0 0 0 0 1.5405 -0.5432 0.1626 C 0 0 0 0 0 0 2.5503 0.2253 -0.4397 C 0 0 0 0 0 0 2.3182 1.5787 -0.7472 C 0 0 0 0 0 0 1.0699 2.1892 -0.4573 C 0 0 0 0 0 0 0.8145 3.5232 -0.7290 O 0 0 0 0 0 0 1.9325 4.3745 -0.9475 C 0 0 0 0 0 0 -5.0858 7.8823 -1.1126 H 0 0 0 0 0 0 -5.1470 7.7015 -2.8742 H 0 0 0 0 0 0 -5.7594 6.4152 -1.8331 H 0 0 0 0 0 0 -0.4162 6.6481 -2.5507 H 0 0 0 0 0 0 -4.4618 3.5996 -1.6135 H 0 0 0 0 0 0 -4.7416 4.5676 -0.1807 H 0 0 0 0 0 0 -1.7230 1.2324 2.4989 H 0 0 0 0 0 0 -0.4790 -0.5552 0.9046 H 0 0 0 0 0 0 1.7188 -1.5827 0.4002 H 0 0 0 0 0 0 3.5069 -0.2247 -0.6656 H 0 0 0 0 0 0 3.1243 2.1263 -1.2106 H 0 0 0 0 0 0 2.6744 4.2780 -0.1529 H 0 0 0 0 0 0 2.4055 4.1707 -1.9090 H 0 0 0 0 0 0 1.6004 5.4122 -0.9584 H 0 0 0 0 0 0 -1.8481 5.2790 -1.6920 N 0 3 0 0 0 0 -1.2644 4.4736 -1.4421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 35 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00004619 > 48.8293 > 5.92514e-05 > 1 > ZINC00004619-22 $$$$ ZINC00004624 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.8562 3.1165 0.1118 C 0 0 0 0 0 0 -1.3506 1.7595 0.0554 N 0 0 0 0 0 0 -2.1320 0.6136 0.0049 C 0 0 0 0 0 0 -1.3341 -0.5063 -0.0352 C 0 0 0 0 0 0 0.0222 -0.0272 -0.0152 C 0 0 0 0 0 0 -0.0136 1.3973 0.0431 C 0 0 0 0 0 0 1.1623 2.1696 0.0768 C 0 0 0 0 0 0 2.4162 1.5323 0.0523 C 0 0 0 0 0 0 2.4824 0.1278 -0.0057 C 0 0 0 0 0 0 1.2997 -0.6389 -0.0387 C 0 0 0 0 0 0 -1.8057 -1.8877 -0.0942 C 0 0 0 0 0 0 -1.0607 -2.8639 -0.1698 O 0 0 0 0 0 0 -3.3256 -2.1155 -0.0515 C 0 0 1 0 0 0 -3.7872 -1.3447 -0.6668 H 0 0 0 0 0 0 -3.7473 -3.4736 -0.6945 C 0 0 0 0 0 0 -5.2794 -3.6760 -0.7444 C 0 0 0 0 0 0 -5.9070 -3.1586 0.5029 C 0 0 0 0 0 0 -5.2939 -2.3915 1.4556 C 0 0 0 0 0 0 -6.1912 -2.0697 2.4707 N 0 0 0 0 0 0 -7.3200 -2.6647 2.0931 C 0 0 0 0 0 0 -7.2130 -3.3211 0.9305 N 0 0 0 0 0 0 -7.9492 -3.8350 0.4695 H 0 0 0 0 0 0 -3.8667 -1.9580 1.3957 C 0 0 0 0 0 0 -1.5088 3.6734 -0.7590 H 0 0 0 0 0 0 -2.9464 3.1204 0.1233 H 0 0 0 0 0 0 -1.4916 3.6059 1.0156 H 0 0 0 0 0 0 -3.2099 0.6971 0.0055 H 0 0 0 0 0 0 1.1000 3.2457 0.1214 H 0 0 0 0 0 0 3.3252 2.1173 0.0782 H 0 0 0 0 0 0 3.4442 -0.3662 -0.0243 H 0 0 0 0 0 0 1.3630 -1.7170 -0.0825 H 0 0 0 0 0 0 -3.3220 -3.5857 -1.6928 H 0 0 0 0 0 0 -3.3185 -4.2788 -0.0950 H 0 0 0 0 0 0 -5.6902 -3.1374 -1.5991 H 0 0 0 0 0 0 -5.5182 -4.7301 -0.8900 H 0 0 0 0 0 0 -8.2336 -2.6170 2.6684 H 0 0 0 0 0 0 -3.2764 -2.5664 2.0824 H 0 0 0 0 0 0 -3.7704 -0.9289 1.7406 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 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 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 31 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 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 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 36 1 0 0 0 21 22 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00004624 > 13_S_11_23_15_14 > 8.40097 > 0.000100025 > 1 > 13_S_11_23_15_14 > 13_S_11_23_15_14 > ZINC00004624-23 $$$$ ZINC00004683 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 4.2716 6.6140 1.9158 C 0 0 0 0 0 0 3.7680 6.4148 0.4715 C 0 0 2 0 0 0 4.6266 6.1082 -0.1277 H 0 0 0 0 0 0 3.1999 7.7003 -0.2053 C 0 0 0 0 0 0 1.9480 8.2342 0.5246 C 0 0 0 0 0 0 4.2705 8.8091 -0.2371 C 0 0 0 0 0 0 2.8135 7.3814 -1.6658 C 0 0 0 0 0 0 2.7580 5.3508 0.4588 N 0 0 0 0 0 0 2.9783 4.0284 0.2414 C 0 0 0 0 0 0 4.4718 3.3220 -0.0212 S 0 0 0 0 0 0 1.7772 3.3918 0.2441 N 0 0 0 0 0 0 1.5094 2.0022 0.1227 C 0 0 0 0 0 0 2.1188 1.0449 0.9662 C 0 0 0 0 0 0 1.7888 -0.3193 0.8462 C 0 0 0 0 0 0 0.8344 -0.7354 -0.1043 C 0 0 0 0 0 0 0.2069 0.2205 -0.9295 C 0 0 0 0 0 0 0.5372 1.5852 -0.8103 C 0 0 0 0 0 0 0.4930 -2.1439 -0.2287 C 0 0 0 0 0 0 0.2200 -3.2635 -0.3274 N 0 0 0 0 0 0 5.0823 7.3396 1.9665 H 0 0 0 0 0 0 3.4810 6.9422 2.5894 H 0 0 0 0 0 0 4.6703 5.6811 2.3162 H 0 0 0 0 0 0 2.1681 8.5176 1.5538 H 0 0 0 0 0 0 1.5589 9.1252 0.0302 H 0 0 0 0 0 0 1.1381 7.5059 0.5478 H 0 0 0 0 0 0 5.1948 8.4565 -0.6968 H 0 0 0 0 0 0 3.9323 9.6735 -0.8098 H 0 0 0 0 0 0 4.5157 9.1721 0.7608 H 0 0 0 0 0 0 2.0073 6.6508 -1.7318 H 0 0 0 0 0 0 2.4778 8.2738 -2.1952 H 0 0 0 0 0 0 3.6624 6.9765 -2.2188 H 0 0 0 0 0 0 1.8145 5.6635 0.6124 H 0 0 0 0 0 0 0.9591 3.9767 0.2367 H 0 0 0 0 0 0 2.8478 1.3504 1.7037 H 0 0 0 0 0 0 2.2717 -1.0441 1.4866 H 0 0 0 0 0 0 -0.5289 -0.0918 -1.6573 H 0 0 0 0 0 0 0.0492 2.3052 -1.4512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 3 0 0 0 M END > ZINC00004683 > 2_R_8_4_1_3 > 2.38167 > 8.44868e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00004683-24 $$$$ ZINC00005140 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9059 3.0096 1.4120 C 0 0 0 0 0 0 3.8089 1.9543 0.3002 C 0 0 2 0 0 0 4.1306 2.3837 -0.6495 H 0 0 0 0 0 0 2.4218 1.4346 0.1218 C 0 0 0 0 0 0 1.2476 2.1551 -0.1631 C 0 0 0 0 0 0 0.0463 1.4264 -0.2876 C 0 0 0 0 0 0 0.0390 0.0192 -0.1555 C 0 0 0 0 0 0 1.2294 -0.6805 0.1391 C 0 0 0 0 0 0 2.4185 0.0582 0.2732 C 0 0 0 0 0 0 3.6564 -0.4469 0.5469 O 0 0 0 0 0 0 4.5927 0.6454 0.6130 C 0 0 1 0 0 0 4.9815 0.6803 1.6319 H 0 0 0 0 0 0 5.7546 0.3982 -0.3657 C 0 0 0 0 0 0 6.5845 -0.8231 -0.0095 C 0 0 0 0 0 0 7.7838 -0.6796 0.7205 C 0 0 0 0 0 0 8.5535 -1.8132 1.0468 C 0 0 0 0 0 0 8.1275 -3.0943 0.6457 C 0 0 0 0 0 0 6.9306 -3.2414 -0.0814 C 0 0 0 0 0 0 6.1611 -2.1083 -0.4089 C 0 0 0 0 0 0 -1.1338 -0.6494 -0.3496 O 0 0 0 0 0 0 -1.1347 2.0690 -0.5072 O 0 0 0 0 0 0 4.9356 3.3414 1.5458 H 0 0 0 0 0 0 3.3032 3.8871 1.1776 H 0 0 0 0 0 0 3.5564 2.6114 2.3655 H 0 0 0 0 0 0 1.2599 3.2297 -0.2688 H 0 0 0 0 0 0 1.2330 -1.7550 0.2459 H 0 0 0 0 0 0 5.3675 0.2795 -1.3784 H 0 0 0 0 0 0 6.4070 1.2715 -0.3892 H 0 0 0 0 0 0 8.1190 0.2982 1.0346 H 0 0 0 0 0 0 9.4707 -1.7006 1.6063 H 0 0 0 0 0 0 8.7168 -3.9639 0.8977 H 0 0 0 0 0 0 6.5997 -4.2237 -0.3858 H 0 0 0 0 0 0 5.2386 -2.2281 -0.9593 H 0 0 0 0 0 0 -1.6351 -0.2404 -1.0399 H 0 0 0 0 0 0 -1.8353 1.6224 -0.0541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00005140 > 2_R_11_4_1_3 > 11_S_10_2_13_12 > 4.95045 > 9.81196e-05 > 1 > 2_R_11_4_1_3 > 11_S_10_2_13_12 > 2_R_11_4_1_3 > 11_S_10_2_13_12 > ZINC00005140-25 $$$$ ZINC00005569 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.6016 2.4039 -0.9730 C 0 0 0 0 0 0 -3.9978 3.4976 -1.8499 C 0 0 0 0 0 0 -3.1584 4.5030 -1.2966 C 0 0 0 0 0 0 -2.5851 5.5027 -2.1322 C 0 0 0 0 0 0 -2.8895 5.4767 -3.5276 C 0 0 0 0 0 0 -3.7355 4.4944 -4.0772 C 0 0 0 0 0 0 -4.2923 3.5141 -3.2335 C 0 0 0 0 0 0 -5.1324 2.5847 -3.7749 O 0 0 0 0 0 0 -4.0622 4.4842 -5.5623 C 0 0 0 0 0 0 -2.0678 6.8152 -4.3370 S 0 0 0 0 0 0 -1.4051 7.2873 -2.7758 C 0 0 0 0 0 0 -1.7427 6.5415 -1.7282 N 0 0 0 0 0 0 -0.5752 8.3834 -2.6501 N 0 0 0 0 0 0 -0.0666 9.3405 -3.6157 C 0 0 0 0 0 0 -2.8475 4.5320 0.2031 C 0 0 0 0 0 0 -4.0627 4.7907 1.0833 C 0 0 0 0 0 0 -4.9236 5.8752 0.8294 C 0 0 0 0 0 0 -6.0285 6.0714 1.6745 C 0 0 0 0 0 0 -6.2247 5.1798 2.7423 C 0 0 0 0 0 0 -5.4020 4.1447 2.9977 N 0 0 0 0 0 0 -4.3411 3.9643 2.1892 C 0 0 0 0 0 0 -5.5338 2.7538 -0.5285 H 0 0 0 0 0 0 -4.8093 1.4935 -1.5334 H 0 0 0 0 0 0 -3.9301 2.1082 -0.1692 H 0 0 0 0 0 0 -5.5440 2.0271 -3.1337 H 0 0 0 0 0 0 -5.1206 4.6988 -5.7103 H 0 0 0 0 0 0 -3.4850 5.2145 -6.1269 H 0 0 0 0 0 0 -3.8556 3.5002 -5.9839 H 0 0 0 0 0 0 -0.2699 8.5376 -1.6998 H 0 0 0 0 0 0 0.5722 10.0769 -3.1272 H 0 0 0 0 0 0 0.5180 8.8332 -4.3842 H 0 0 0 0 0 0 -0.8895 9.8666 -4.1013 H 0 0 0 0 0 0 -2.1101 5.2992 0.4394 H 0 0 0 0 0 0 -2.3686 3.5935 0.4829 H 0 0 0 0 0 0 -4.7426 6.5434 -0.0002 H 0 0 0 0 0 0 -6.7132 6.8899 1.5100 H 0 0 0 0 0 0 -7.0648 5.3015 3.4101 H 0 0 0 0 0 0 -3.7023 3.1262 2.4262 H 0 0 0 0 0 0 1 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 15 1 0 0 0 4 12 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 25 1 0 0 0 9 26 1 0 0 0 9 27 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 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC00005569 > -45.7992 > 0.000143829 > 1 > ZINC00005569-26 $$$$ ZINC00005681 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2080 4.3679 2.7522 C 0 0 0 0 0 0 0.6736 3.8207 1.4700 N 0 3 0 0 0 0 1.7237 2.9931 0.7984 C 0 0 0 0 0 0 1.9708 1.6399 1.4891 C 0 0 0 0 0 0 0.7332 0.8737 1.5992 N 0 0 0 0 0 0 -0.2321 1.6315 2.3884 C 0 0 0 0 0 0 -0.5450 2.9889 1.7281 C 0 0 0 0 0 0 0.5245 -0.3805 1.0127 C 0 0 0 0 0 0 1.4239 -0.9392 0.2004 N 0 0 0 0 0 0 0.9641 -2.1789 -0.2375 C 0 0 0 0 0 0 1.6398 -3.0711 -1.0973 C 0 0 0 0 0 0 1.0632 -4.2996 -1.4740 C 0 0 0 0 0 0 -0.2124 -4.6535 -0.9920 C 0 0 0 0 0 0 -0.9092 -3.7845 -0.1352 C 0 0 0 0 0 0 -0.3245 -2.5605 0.2366 C 0 0 0 0 0 0 -0.9654 -1.2982 1.2826 S 0 0 0 0 0 0 -0.7885 -5.8348 -1.3447 O 0 0 0 0 0 0 0.3360 4.9583 0.5522 C 0 0 0 0 0 0 -0.7215 5.9187 1.0850 C 0 0 0 0 0 0 -0.4956 7.2061 1.3927 C 0 0 0 0 0 0 2.0640 5.0210 2.5750 H 0 0 0 0 0 0 0.4594 4.9534 3.2877 H 0 0 0 0 0 0 1.5373 3.5860 3.4355 H 0 0 0 0 0 0 2.6609 3.5481 0.7275 H 0 0 0 0 0 0 1.4215 2.7841 -0.2299 H 0 0 0 0 0 0 2.4080 1.7676 2.4800 H 0 0 0 0 0 0 2.7167 1.0822 0.9202 H 0 0 0 0 0 0 -1.1614 1.0744 2.5074 H 0 0 0 0 0 0 0.1545 1.7634 3.4001 H 0 0 0 0 0 0 -1.2594 3.5301 2.3501 H 0 0 0 0 0 0 -1.0537 2.7928 0.7822 H 0 0 0 0 0 0 2.6170 -2.8029 -1.4671 H 0 0 0 0 0 0 1.6070 -4.9621 -2.1326 H 0 0 0 0 0 0 -1.8862 -4.0611 0.2336 H 0 0 0 0 0 0 -0.2666 -6.3887 -1.9071 H 0 0 0 0 0 0 1.2415 5.5255 0.3262 H 0 0 0 0 0 0 -0.0237 4.5773 -0.4057 H 0 0 0 0 0 0 -1.7234 5.5298 1.2103 H 0 0 0 0 0 0 0.4783 7.6637 1.2829 H 0 0 0 0 0 0 -1.2942 7.8376 1.7606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 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 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 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 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 1 2 1 M END > ZINC00005681 > 19.9599 > 0.00013736 > 1 > ZINC00005681-27 $$$$ ZINC00005909 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.5097 1.0286 0.3795 C 0 0 0 0 0 0 1.1847 1.7386 0.1689 C 0 0 0 0 0 0 -0.0130 1.0965 0.5262 C 0 0 0 0 0 0 -1.2440 1.7413 0.3267 C 0 0 0 0 0 0 -1.2991 3.0466 -0.2189 C 0 0 0 0 0 0 -0.0926 3.7067 -0.5722 C 0 0 0 0 0 0 1.1514 3.0361 -0.3861 C 0 0 0 0 0 0 2.3490 3.6056 -0.7291 O 0 0 0 0 0 0 -0.1544 5.0913 -1.1337 C 0 0 0 0 0 0 0.7676 5.5316 -1.8262 O 0 0 0 0 0 0 -1.3574 5.9119 -0.7742 C 0 0 0 0 0 0 -1.3325 7.3413 -0.7516 C 0 0 0 0 0 0 -2.5003 8.0586 -0.4167 C 0 0 0 0 0 0 -3.6885 7.3866 -0.0977 C 0 0 0 0 0 0 -3.7200 5.9845 -0.1123 C 0 0 0 0 0 0 -2.5647 5.2378 -0.4415 C 0 0 0 0 0 0 -2.6549 3.7094 -0.4777 C 0 0 1 0 0 0 -3.1778 3.2719 -1.8543 C 0 0 0 0 0 0 -3.6205 3.2489 0.4449 O 0 0 0 0 0 0 -4.8035 8.1009 0.2243 O 0 0 0 0 0 0 -0.0833 8.1581 -1.0586 C 0 0 0 0 0 0 3.0253 0.9063 -0.5734 H 0 0 0 0 0 0 3.1490 1.6166 1.0384 H 0 0 0 0 0 0 2.3756 0.0430 0.8248 H 0 0 0 0 0 0 0.0072 0.1022 0.9485 H 0 0 0 0 0 0 -2.1430 1.2099 0.5983 H 0 0 0 0 0 0 2.2412 4.4088 -1.2285 H 0 0 0 0 0 0 -2.4926 9.1391 -0.3970 H 0 0 0 0 0 0 -4.6390 5.4702 0.1272 H 0 0 0 0 0 0 -2.5046 3.5917 -2.6505 H 0 0 0 0 0 0 -3.2729 2.1882 -1.9272 H 0 0 0 0 0 0 -4.1560 3.7061 -2.0650 H 0 0 0 0 0 0 -3.6566 2.3085 0.3872 H 0 0 0 0 0 0 -5.5328 7.5593 0.4831 H 0 0 0 0 0 0 0.1815 8.0738 -2.1131 H 0 0 0 0 0 0 -0.2329 9.2164 -0.8425 H 0 0 0 0 0 0 0.7617 7.8228 -0.4564 H 0 0 0 0 0 0 1 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 17 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 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 21 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 20 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 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 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 > ZINC00005909 > 17_R_19_16_5_18 > 11.0263 > 0.000105839 > 1 > 17_R_19_16_5_18 > 17_R_19_16_5_18 > ZINC00005909-28 $$$$ ZINC00006006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4802 1.1320 1.3631 C 0 0 0 0 0 0 1.2062 1.8762 1.0043 C 0 0 0 0 0 0 0.0150 1.1586 0.7699 C 0 0 0 0 0 0 -1.1877 1.8238 0.4415 C 0 0 0 0 0 0 -1.1677 3.2341 0.3321 C 0 0 0 0 0 0 0.0163 3.9624 0.5631 C 0 0 0 0 0 0 1.2034 3.2827 0.9024 C 0 0 0 0 0 0 2.3440 3.9945 1.1260 O 0 0 0 0 0 0 0.0166 5.4757 0.4414 C 0 0 0 0 0 0 -2.4130 1.0407 0.1968 C 0 0 0 0 0 0 -3.6728 1.5582 0.5591 C 0 0 0 0 0 0 -4.8594 0.8331 0.3383 C 0 0 0 0 0 0 -4.7843 -0.4565 -0.2640 C 0 0 0 0 0 0 -5.9217 -1.2797 -0.5390 C 0 0 0 0 0 0 -5.7553 -2.5463 -1.1350 C 0 0 0 0 0 0 -4.4717 -3.0096 -1.4632 C 0 0 0 0 0 0 -3.3532 -2.2071 -1.1967 C 0 0 0 0 0 0 -3.4867 -0.9364 -0.6024 C 0 0 0 0 0 0 -2.3219 -0.2080 -0.3746 O 0 3 0 0 0 0 -4.2857 -4.2304 -2.0390 O 0 0 0 0 0 0 -7.2021 -0.8959 -0.2479 O 0 0 0 0 0 0 -6.1617 1.4986 0.7736 C 0 0 0 0 0 0 3.2557 1.3258 0.6211 H 0 0 0 0 0 0 2.8457 1.4520 2.3396 H 0 0 0 0 0 0 2.3195 0.0544 1.4039 H 0 0 0 0 0 0 0.0303 0.0812 0.8521 H 0 0 0 0 0 0 -2.0574 3.7799 0.0552 H 0 0 0 0 0 0 3.0954 3.4632 1.3378 H 0 0 0 0 0 0 0.7298 5.7897 -0.3216 H 0 0 0 0 0 0 -0.9642 5.8668 0.1725 H 0 0 0 0 0 0 0.3172 5.9278 1.3872 H 0 0 0 0 0 0 -3.7257 2.5312 1.0274 H 0 0 0 0 0 0 -6.6155 -3.1675 -1.3422 H 0 0 0 0 0 0 -2.3699 -2.5758 -1.4557 H 0 0 0 0 0 0 -5.0606 -4.7482 -2.2113 H 0 0 0 0 0 0 -7.8820 -1.5173 -0.4735 H 0 0 0 0 0 0 -6.8285 1.6429 -0.0778 H 0 0 0 0 0 0 -6.6763 0.8942 1.5221 H 0 0 0 0 0 0 -5.9946 2.4807 1.2175 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 10 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 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 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 CHG 1 19 1 M END > ZINC00006006 > 40.6292 > 0.00010034 > 1 > ZINC00006006-29 $$$$ ZINC00006052 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6621 2.3400 -0.8889 C 0 0 0 0 0 0 -0.3810 2.5683 -0.1587 C 0 0 0 0 0 0 0.4093 3.6923 -0.0522 C 0 0 0 0 0 0 1.5378 3.4082 0.7187 N 0 0 0 0 0 0 1.3977 2.1311 1.0482 C 0 0 0 0 0 0 0.2821 1.5852 0.5587 N 0 0 0 0 0 0 -0.0038 0.6251 0.6777 H 0 0 0 0 0 0 0.2127 5.0607 -0.6367 C 0 0 0 0 0 0 1.1658 5.3822 -1.6996 N 0 0 0 0 0 0 1.9522 6.5945 -1.6036 C 0 0 0 0 0 0 2.9270 6.4517 -2.7642 C 0 0 0 0 0 0 2.6538 5.1184 -3.2908 N 0 0 0 0 0 0 1.5766 4.5683 -2.6860 C 0 0 0 0 0 0 1.0215 3.5181 -3.0102 O 0 0 0 0 0 0 3.4583 4.5389 -4.3293 C 0 0 0 0 0 0 3.5282 3.1377 -4.5415 C 0 0 0 0 0 0 4.3389 2.5998 -5.5598 C 0 0 0 0 0 0 5.1002 3.4511 -6.3804 C 0 0 0 0 0 0 5.0524 4.8412 -6.1771 C 0 0 0 0 0 0 4.2422 5.3792 -5.1588 C 0 0 0 0 0 0 5.9886 5.8901 -7.1762 Cl 0 0 0 0 0 0 -1.5309 2.5322 -1.9547 H 0 0 0 0 0 0 -2.0122 1.3143 -0.7743 H 0 0 0 0 0 0 -2.4415 3.0070 -0.5205 H 0 0 0 0 0 0 2.1158 1.5901 1.6475 H 0 0 0 0 0 0 -0.7902 5.1466 -1.0547 H 0 0 0 0 0 0 0.2738 5.8088 0.1537 H 0 0 0 0 0 0 1.3243 7.4813 -1.6987 H 0 0 0 0 0 0 2.4746 6.6298 -0.6459 H 0 0 0 0 0 0 2.7318 7.2122 -3.5215 H 0 0 0 0 0 0 3.9628 6.5402 -2.4324 H 0 0 0 0 0 0 2.9728 2.4469 -3.9235 H 0 0 0 0 0 0 4.3771 1.5303 -5.7075 H 0 0 0 0 0 0 5.7228 3.0405 -7.1620 H 0 0 0 0 0 0 4.2324 6.4510 -5.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00006052 > 25.2791 > 8.61834e-05 > 1 > ZINC00006052-30 $$$$ ZINC00006959 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0376 -2.1248 -0.4076 C 0 0 0 0 0 0 1.2567 -0.6998 0.1239 C 0 0 2 0 0 0 1.6740 -0.7828 1.1293 H 0 0 0 0 0 0 -0.0747 0.0729 0.2534 C 0 0 0 0 0 0 0.1841 1.5232 0.4806 C 0 0 0 0 0 0 1.3391 2.2256 0.2678 C 0 0 0 0 0 0 1.1126 3.5771 0.6782 C 0 0 0 0 0 0 -0.1921 3.6649 1.0984 C 0 0 0 0 0 0 -0.7519 2.4097 0.9702 N 0 0 0 0 0 0 -1.7014 2.1714 1.2272 H 0 0 0 0 0 0 2.0296 4.7365 0.7261 C 0 0 0 0 0 0 3.1620 4.6306 1.1875 O 0 0 0 0 0 0 1.5188 5.8733 0.2320 N 0 0 0 0 0 0 2.0873 7.1699 0.1290 C 0 0 0 0 0 0 3.4533 7.4732 0.3500 C 0 0 0 0 0 0 3.9151 8.7972 0.2110 C 0 0 0 0 0 0 3.0231 9.8245 -0.1523 C 0 0 0 0 0 0 1.6663 9.5255 -0.3804 C 0 0 0 0 0 0 1.2036 8.2035 -0.2419 C 0 0 0 0 0 0 -0.1030 7.9189 -0.4650 F 0 0 0 0 0 0 2.5194 1.5294 -0.3022 C 0 0 0 0 0 0 3.5961 2.0799 -0.5139 O 0 0 0 0 0 0 2.3102 0.0644 -0.7216 C 0 0 0 0 0 0 0.6311 -2.1150 -1.4195 H 0 0 0 0 0 0 1.9742 -2.6831 -0.4321 H 0 0 0 0 0 0 0.3432 -2.6787 0.2251 H 0 0 0 0 0 0 -0.6740 -0.3418 1.0651 H 0 0 0 0 0 0 -0.6611 -0.0409 -0.6596 H 0 0 0 0 0 0 -0.7598 4.4945 1.4974 H 0 0 0 0 0 0 0.5678 5.8007 -0.0934 H 0 0 0 0 0 0 4.1678 6.7099 0.6196 H 0 0 0 0 0 0 4.9586 9.0208 0.3821 H 0 0 0 0 0 0 3.3799 10.8389 -0.2589 H 0 0 0 0 0 0 0.9767 10.3069 -0.6627 H 0 0 0 0 0 0 3.2724 -0.4450 -0.6718 H 0 0 0 0 0 0 2.0116 0.0692 -1.7693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00006959 > 2_R_23_4_1_3 > 18.5189 > 5.74564e-05 > 1 > 2_R_23_4_1_3 > 2_R_23_4_1_3 > ZINC00006959-31 $$$$ ZINC00007254 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -3.1742 4.7760 -2.2516 C 0 0 0 0 0 0 -1.6917 5.2421 -2.3111 C 0 0 1 0 0 0 -1.3234 6.0541 -1.0594 C 0 0 0 0 0 0 -1.4300 5.1990 0.2327 C 0 0 0 0 0 0 -1.1401 3.6948 0.0616 C 0 0 0 0 0 0 -0.8318 3.1659 -1.1468 C 0 0 0 0 0 0 -0.7422 4.0562 -2.3418 C 0 0 2 0 0 0 0.6808 4.1536 -2.8846 C 0 0 0 0 0 0 -0.4542 3.7382 -3.7844 C 0 0 2 0 0 0 -0.5047 2.7054 -4.1227 H 0 0 0 0 0 0 -1.1174 4.7912 -4.6472 C 0 0 0 0 0 0 -1.4325 5.9479 -3.6716 C 0 0 1 0 0 0 -0.5549 6.5907 -3.5853 H 0 0 0 0 0 0 -2.5033 6.7512 -4.1273 O 0 0 0 0 0 0 -0.6254 1.6747 -1.3698 C 0 0 0 0 0 0 -0.2617 0.8995 -0.0934 C 0 0 0 0 0 0 -0.8700 1.4613 1.1791 C 0 0 0 0 0 0 -1.2615 2.8212 1.2556 C 0 0 0 0 0 0 -1.7854 3.3024 2.4805 C 0 0 0 0 0 0 -1.9191 2.4547 3.5966 C 0 0 0 0 0 0 -1.5288 1.1071 3.5053 C 0 0 0 0 0 0 -1.0037 0.6142 2.2990 C 0 0 0 0 0 0 -1.6513 0.2747 4.5777 O 0 0 0 0 0 0 -3.3971 4.1536 -1.3868 H 0 0 0 0 0 0 -3.8508 5.6296 -2.2051 H 0 0 0 0 0 0 -3.4470 4.1969 -3.1333 H 0 0 0 0 0 0 -0.2982 6.4131 -1.1575 H 0 0 0 0 0 0 -1.9477 6.9450 -0.9820 H 0 0 0 0 0 0 -0.7764 5.6128 1.0011 H 0 0 0 0 0 0 -2.4518 5.2927 0.6013 H 0 0 0 0 0 0 1.1179 5.1421 -3.0056 H 0 0 0 0 0 0 1.3954 3.3823 -2.6042 H 0 0 0 0 0 0 -2.0306 4.3704 -5.0699 H 0 0 0 0 0 0 -0.4664 5.0947 -5.4672 H 0 0 0 0 0 0 -2.2529 7.1608 -4.9409 H 0 0 0 0 0 0 0.1285 1.4816 -2.1319 H 0 0 0 0 0 0 -1.5676 1.2951 -1.7661 H 0 0 0 0 0 0 -0.5313 -0.1511 -0.2078 H 0 0 0 0 0 0 0.8205 0.9267 0.0395 H 0 0 0 0 0 0 -2.0992 4.3286 2.5876 H 0 0 0 0 0 0 -2.3239 2.8517 4.5155 H 0 0 0 0 0 0 -0.6972 -0.4200 2.2382 H 0 0 0 0 0 0 -2.0190 0.6918 5.3409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 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 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00007254 > 2_R_12_7_3_1 > 7_R_2_6_9_8 > 9_R_7_11_8_10 > 12_R_14_2_11_13 > 44.5566 > 0.000122727 > 1 > 2_R_12_7_3_1 > 7_R_2_6_9_8 > 9_R_7_11_8_10 > 12_R_14_2_11_13 > 2_R_12_7_3_1 > 7_R_2_6_9_8 > 9_R_7_11_8_10 > 12_R_14_2_11_13 > ZINC00007254-32 $$$$ ZINC00007265 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.8260 1.0673 0.6662 C 0 0 0 0 0 0 -0.5705 1.5354 1.0974 C 0 0 0 0 0 0 -1.6720 0.9381 0.2055 C 0 0 0 0 0 0 -0.6195 2.9930 1.1555 N 0 0 0 0 0 0 -1.0099 3.8283 0.1141 C 0 0 0 0 0 0 -0.9380 5.1454 0.4870 C 0 0 0 0 0 0 -0.4346 5.1520 1.8410 C 0 0 0 0 0 0 -0.2241 3.7946 2.2232 C 0 0 0 0 0 0 0.2988 3.5641 3.5044 C 0 0 0 0 0 0 0.5686 4.5859 4.3154 N 0 0 0 0 0 0 0.3216 5.8097 3.8532 C 0 0 0 0 0 0 -0.1604 6.1706 2.6646 N 0 0 0 0 0 0 0.5699 2.3510 3.9938 N 0 0 0 0 0 0 -1.2709 6.3401 -0.3014 C 0 0 0 0 0 0 -1.8048 7.5022 0.3004 C 0 0 0 0 0 0 -2.1302 8.6287 -0.4796 C 0 0 0 0 0 0 -1.9293 8.6050 -1.8722 C 0 0 0 0 0 0 -1.4031 7.4515 -2.4827 C 0 0 0 0 0 0 -1.0782 6.3256 -1.7014 C 0 0 0 0 0 0 0.8990 -0.0206 0.6806 H 0 0 0 0 0 0 1.5993 1.4575 1.3288 H 0 0 0 0 0 0 1.0617 1.4023 -0.3444 H 0 0 0 0 0 0 -0.7695 1.1617 2.1015 H 0 0 0 0 0 0 -1.7005 -0.1476 0.3043 H 0 0 0 0 0 0 -2.6563 1.3137 0.4885 H 0 0 0 0 0 0 -1.5139 1.1585 -0.8502 H 0 0 0 0 0 0 -1.3322 3.4226 -0.8330 H 0 0 0 0 0 0 0.5482 6.6196 4.5311 H 0 0 0 0 0 0 0.6221 1.5554 3.3798 H 0 0 0 0 0 0 1.0806 2.2992 4.8617 H 0 0 0 0 0 0 -1.9729 7.5423 1.3669 H 0 0 0 0 0 0 -2.5341 9.5113 -0.0057 H 0 0 0 0 0 0 -2.1777 9.4701 -2.4697 H 0 0 0 0 0 0 -1.2459 7.4307 -3.5511 H 0 0 0 0 0 0 -0.6689 5.4529 -2.1879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00007265 > -60.2198 > 8.60231e-05 > 1 > ZINC00007265-33 $$$$ ZINC00007287 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 8.1483 2.1940 0.1533 C 0 0 0 0 0 0 7.8513 3.7059 0.3627 C 0 0 1 0 0 0 7.2825 4.2902 -0.9572 C 0 0 0 0 0 0 5.8998 3.6789 -1.3363 C 0 0 0 0 0 0 5.0577 3.2603 -0.1467 C 0 0 0 0 0 0 3.7368 2.6684 -0.1913 C 0 0 0 0 0 0 2.8992 2.3587 -1.2883 C 0 0 0 0 0 0 1.6308 1.7738 -1.1145 C 0 0 0 0 0 0 1.1651 1.4789 0.1802 C 0 0 0 0 0 0 1.9687 1.7694 1.2950 C 0 0 0 0 0 0 3.2353 2.3544 1.1134 C 0 0 0 0 0 0 4.3974 2.7940 2.3573 S 0 0 0 0 0 0 5.5026 3.3753 1.1498 C 0 0 0 0 0 0 6.8222 3.9909 1.4663 C 0 0 1 0 0 0 6.6522 5.0695 1.4975 H 0 0 0 0 0 0 7.5513 3.6423 2.7624 C 0 0 0 0 0 0 9.0100 4.0686 2.4834 C 0 0 0 0 0 0 9.1146 4.3588 0.9642 C 0 0 2 0 0 0 10.0305 3.9488 0.5348 H 0 0 0 0 0 0 9.1201 5.7590 0.7607 O 0 0 0 0 0 0 -0.0595 0.9126 0.3663 O 0 0 0 0 0 0 7.2577 1.6226 -0.1050 H 0 0 0 0 0 0 8.8654 2.0509 -0.6551 H 0 0 0 0 0 0 8.5727 1.7243 1.0398 H 0 0 0 0 0 0 7.1414 5.3640 -0.8269 H 0 0 0 0 0 0 7.9919 4.1872 -1.7785 H 0 0 0 0 0 0 6.0708 2.8045 -1.9650 H 0 0 0 0 0 0 5.3505 4.3841 -1.9609 H 0 0 0 0 0 0 3.2492 2.5821 -2.2832 H 0 0 0 0 0 0 1.0245 1.5559 -1.9817 H 0 0 0 0 0 0 1.6177 1.5451 2.2906 H 0 0 0 0 0 0 7.1183 4.1493 3.6249 H 0 0 0 0 0 0 7.5011 2.5695 2.9507 H 0 0 0 0 0 0 9.2887 4.9351 3.0843 H 0 0 0 0 0 0 9.6850 3.2596 2.7652 H 0 0 0 0 0 0 9.9154 6.1183 1.1235 H 0 0 0 0 0 0 -0.5404 0.7548 -0.4318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 14 1 0 0 0 2 18 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 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 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 21 37 1 0 0 0 M END > ZINC00007287 > 2_R_18_14_3_1 > 14_S_13_2_16_15 > 18_S_20_2_17_19 > 17.8297 > 0.000124 > 1 > 2_R_18_14_3_1 > 14_S_13_2_16_15 > 18_S_20_2_17_19 > 2_R_18_14_3_1 > 14_S_13_2_16_15 > 18_S_20_2_17_19 > ZINC00007287-34 $$$$ ZINC00007345 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.0959 5.6056 2.3105 C 0 0 0 0 0 0 -4.7282 5.4137 0.9004 C 0 0 1 0 0 0 -3.8298 6.0439 -0.1749 C 0 0 0 0 0 0 -2.4451 5.3467 -0.2205 C 0 0 0 0 0 0 -2.4652 3.8324 0.0591 C 0 0 0 0 0 0 -3.6077 3.1848 0.3912 C 0 0 0 0 0 0 -4.9196 3.9459 0.5045 C 0 0 1 0 0 0 -5.3325 3.9065 -0.5061 H 0 0 0 0 0 0 -6.0321 3.4463 1.4311 C 0 0 0 0 0 0 -6.9519 4.6794 1.5778 C 0 0 0 0 0 0 -6.2031 5.8574 0.9112 C 0 0 1 0 0 0 -6.5559 5.9680 -0.1163 H 0 0 0 0 0 0 -6.4160 7.0789 1.5877 O 0 0 0 0 0 0 -3.6706 1.6847 0.6295 C 0 0 0 0 0 0 -2.5023 0.9043 0.0044 C 0 0 0 0 0 0 -1.1929 1.6711 -0.0465 C 0 0 0 0 0 0 -1.1870 3.0879 -0.0520 C 0 0 0 0 0 0 0.0587 3.7567 -0.1315 C 0 0 0 0 0 0 1.2656 3.0357 -0.2076 C 0 0 0 0 0 0 1.2449 1.6296 -0.2036 C 0 0 0 0 0 0 0.0172 0.9507 -0.1244 C 0 0 0 0 0 0 2.4053 0.9183 -0.2779 O 0 0 0 0 0 0 -3.9205 6.6629 2.5107 H 0 0 0 0 0 0 -4.7401 5.2421 3.1099 H 0 0 0 0 0 0 -3.1404 5.0956 2.4216 H 0 0 0 0 0 0 -3.7128 7.1138 0.0024 H 0 0 0 0 0 0 -4.3083 5.9530 -1.1509 H 0 0 0 0 0 0 -1.8014 5.8150 0.5244 H 0 0 0 0 0 0 -1.9867 5.5278 -1.1932 H 0 0 0 0 0 0 -5.6272 3.1539 2.4007 H 0 0 0 0 0 0 -6.5600 2.5867 1.0175 H 0 0 0 0 0 0 -7.1350 4.8712 2.6361 H 0 0 0 0 0 0 -7.9210 4.5172 1.1050 H 0 0 0 0 0 0 -7.3325 7.3016 1.5348 H 0 0 0 0 0 0 -3.6640 1.5423 1.7106 H 0 0 0 0 0 0 -4.6129 1.2762 0.2643 H 0 0 0 0 0 0 -2.3652 -0.0423 0.5285 H 0 0 0 0 0 0 -2.7566 0.6518 -1.0256 H 0 0 0 0 0 0 0.1123 4.8340 -0.1294 H 0 0 0 0 0 0 2.1994 3.5744 -0.2664 H 0 0 0 0 0 0 0.0079 -0.1295 -0.1284 H 0 0 0 0 0 0 3.1785 1.4585 -0.3217 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 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 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00007345 > 2_R_11_7_3_1 > 7_R_2_6_9_8 > 11_R_13_2_10_12 > 27.8615 > 9.85801e-05 > 1 > 2_R_11_7_3_1 > 7_R_2_6_9_8 > 11_R_13_2_10_12 > 2_R_11_7_3_1 > 7_R_2_6_9_8 > 11_R_13_2_10_12 > ZINC00007345-35 $$$$ ZINC00007756 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3776 -1.4910 1.0702 C 0 0 0 0 0 0 -0.2550 -0.7857 -0.1511 C 0 0 0 0 0 0 -1.4110 -1.6362 -0.7185 C 0 0 0 0 0 0 0.7737 -0.3378 -1.2384 C 0 0 1 0 0 0 0.0977 0.3612 -2.4281 C 0 0 0 0 0 0 -0.5508 1.6038 -2.2417 C 0 0 0 0 0 0 -1.1870 2.2558 -3.3155 C 0 0 0 0 0 0 -1.1861 1.6705 -4.5967 C 0 0 0 0 0 0 -1.8213 2.3149 -5.6777 C 0 0 0 0 0 0 -1.8267 1.7367 -6.9631 C 0 0 0 0 0 0 -1.1803 0.4900 -7.1559 C 0 0 0 0 0 0 -0.5437 -0.1581 -6.0793 C 0 0 0 0 0 0 -0.5431 0.4273 -4.7981 C 0 0 0 0 0 0 0.0932 -0.2197 -3.7192 C 0 0 0 0 0 0 -2.4721 2.4378 -7.9585 O 0 0 0 0 0 0 -2.4955 1.8794 -9.2637 C 0 0 0 0 0 0 1.8976 0.5180 -0.6699 C 0 0 0 0 0 0 3.2581 0.4174 -0.8900 C 0 0 0 0 0 0 3.8415 1.4482 -0.1699 N 0 0 0 0 0 0 4.8241 1.6772 -0.1232 H 0 0 0 0 0 0 2.8554 2.1142 0.4327 C 0 0 0 0 0 0 1.6571 1.6082 0.1765 N 0 0 0 0 0 0 1.4206 -1.5373 -1.6202 O 0 0 0 0 0 0 0.8137 -2.4541 0.8057 H 0 0 0 0 0 0 1.1554 -0.8816 1.5311 H 0 0 0 0 0 0 -0.3736 -1.6766 1.8381 H 0 0 0 0 0 0 -0.7113 0.1273 0.2345 H 0 0 0 0 0 0 -1.0438 -2.5635 -1.1590 H 0 0 0 0 0 0 -2.1273 -1.8980 0.0600 H 0 0 0 0 0 0 -1.9613 -1.1011 -1.4927 H 0 0 0 0 0 0 -0.5564 2.0654 -1.2647 H 0 0 0 0 0 0 -1.6731 3.2059 -3.1492 H 0 0 0 0 0 0 -2.3129 3.2645 -5.5274 H 0 0 0 0 0 0 -1.1577 0.0080 -8.1207 H 0 0 0 0 0 0 -0.0552 -1.1075 -6.2418 H 0 0 0 0 0 0 0.5779 -1.1703 -3.8855 H 0 0 0 0 0 0 -1.4879 1.7616 -9.6649 H 0 0 0 0 0 0 -3.0055 0.9153 -9.2757 H 0 0 0 0 0 0 -3.0394 2.5479 -9.9310 H 0 0 0 0 0 0 3.8185 -0.2742 -1.5033 H 0 0 0 0 0 0 3.0131 2.9799 1.0604 H 0 0 0 0 0 0 1.8249 -1.8587 -0.8310 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 23 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00007756 > 4_R_23_17_5_2 > 14.1296 > 5.37122e-05 > 1 > 4_R_23_17_5_2 > 4_R_23_17_5_2 > ZINC00007756-36 $$$$ ZINC00007756 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1129 -0.9044 1.4688 C 0 0 0 0 0 0 -0.5069 -0.3234 0.1782 C 0 0 0 0 0 0 -1.8486 -1.0269 -0.1234 C 0 0 0 0 0 0 0.4718 -0.3061 -1.0422 C 0 0 1 0 0 0 -0.1271 0.3246 -2.3082 C 0 0 0 0 0 0 -0.9298 1.4903 -2.2393 C 0 0 0 0 0 0 -1.4564 2.0742 -3.4073 C 0 0 0 0 0 0 -1.1815 1.5089 -4.6668 C 0 0 0 0 0 0 -1.7049 2.0898 -5.8393 C 0 0 0 0 0 0 -1.4340 1.5335 -7.1051 C 0 0 0 0 0 0 -0.6221 0.3748 -7.1849 C 0 0 0 0 0 0 -0.0959 -0.2099 -6.0161 C 0 0 0 0 0 0 -0.3732 0.3526 -4.7542 C 0 0 0 0 0 0 0.1507 -0.2293 -3.5823 C 0 0 0 0 0 0 -1.9878 2.1699 -8.1936 O 0 0 0 0 0 0 -1.7623 1.6174 -9.4827 C 0 0 0 0 0 0 1.7447 0.4273 -0.7031 C 0 0 0 0 0 0 2.0468 1.7508 -0.4810 C 0 0 0 0 0 0 3.3971 1.8189 -0.2318 N 0 0 0 0 0 0 3.9174 2.6718 -0.0415 H 0 0 0 0 0 0 3.9365 0.5945 -0.2924 C 0 0 0 0 0 0 0.7826 -1.6708 -1.2569 O 0 0 0 0 0 0 0.3922 -1.9519 1.3491 H 0 0 0 0 0 0 1.0016 -0.3567 1.7811 H 0 0 0 0 0 0 -0.5952 -0.8539 2.2970 H 0 0 0 0 0 0 -0.7493 0.7099 0.4249 H 0 0 0 0 0 0 -1.7195 -2.0942 -0.3045 H 0 0 0 0 0 0 -2.5363 -0.9275 0.7175 H 0 0 0 0 0 0 -2.3530 -0.6026 -0.9920 H 0 0 0 0 0 0 -1.1631 1.9565 -1.2946 H 0 0 0 0 0 0 -2.0749 2.9582 -3.3356 H 0 0 0 0 0 0 -2.3246 2.9728 -5.7801 H 0 0 0 0 0 0 -0.3890 -0.0854 -8.1330 H 0 0 0 0 0 0 0.5187 -1.0941 -6.1001 H 0 0 0 0 0 0 0.7763 -1.1054 -3.6746 H 0 0 0 0 0 0 -0.7011 1.6140 -9.7351 H 0 0 0 0 0 0 -2.1556 0.6026 -9.5565 H 0 0 0 0 0 0 -2.2757 2.2240 -10.2287 H 0 0 0 0 0 0 1.4045 2.6243 -0.4988 H 0 0 0 0 0 0 4.9742 0.3334 -0.1481 H 0 0 0 0 0 0 -0.0387 -2.1078 -1.4401 H 0 0 0 0 0 0 2.9336 -0.2429 -0.5790 N 0 3 0 0 0 0 2.9877 -1.2501 -0.7169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 22 1 0 0 0 5 14 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 42 2 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00007756 > 4_R_22_17_5_2 > 41.1062 > 5.67028e-05 > 1 > 4_R_22_17_5_2 > 4_R_22_17_5_2 > ZINC00007756-37 $$$$ ZINC00007756 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0380 -1.0433 1.3656 C 0 0 0 0 0 0 -0.5038 -0.4550 0.0454 C 0 0 0 0 0 0 -1.7465 -1.2448 -0.4180 C 0 0 0 0 0 0 0.5757 -0.2892 -1.0753 C 0 0 1 0 0 0 -0.0217 0.3574 -2.3400 C 0 0 0 0 0 0 -0.6986 1.5980 -2.2539 C 0 0 0 0 0 0 -1.2520 2.2055 -3.3970 C 0 0 0 0 0 0 -1.1427 1.5781 -4.6523 C 0 0 0 0 0 0 -1.6950 2.1783 -5.8019 C 0 0 0 0 0 0 -1.5939 1.5563 -7.0624 C 0 0 0 0 0 0 -0.9252 0.3105 -7.1592 C 0 0 0 0 0 0 -0.3711 -0.2934 -6.0134 C 0 0 0 0 0 0 -0.4756 0.3363 -4.7573 C 0 0 0 0 0 0 0.0788 -0.2660 -3.6093 C 0 0 0 0 0 0 -2.1635 2.2159 -8.1295 O 0 0 0 0 0 0 -2.0757 1.6155 -9.4132 C 0 0 0 0 0 0 1.7724 0.4944 -0.6024 C 0 0 0 0 0 0 2.0790 1.8414 -0.6064 C 0 0 0 0 0 0 3.3337 2.0496 -0.0267 N 0 0 0 0 0 0 2.9494 -1.1074 0.1643 H 0 0 0 0 0 0 3.7474 0.8356 0.3089 C 0 0 0 0 0 0 2.8688 -0.1154 -0.0093 N 0 0 0 0 0 0 1.0142 -1.6078 -1.3422 O 0 0 0 0 0 0 0.4561 -2.0390 1.2168 H 0 0 0 0 0 0 0.8132 -0.4128 1.8000 H 0 0 0 0 0 0 -0.7537 -1.1280 2.1097 H 0 0 0 0 0 0 -0.8570 0.5427 0.3052 H 0 0 0 0 0 0 -1.4867 -2.2687 -0.6878 H 0 0 0 0 0 0 -2.4991 -1.2922 0.3688 H 0 0 0 0 0 0 -2.2194 -0.7863 -1.2864 H 0 0 0 0 0 0 -0.7961 2.1000 -1.3031 H 0 0 0 0 0 0 -1.7609 3.1541 -3.3048 H 0 0 0 0 0 0 -2.2050 3.1272 -5.7252 H 0 0 0 0 0 0 -0.8233 -0.2042 -8.1020 H 0 0 0 0 0 0 0.1342 -1.2433 -6.1064 H 0 0 0 0 0 0 0.5716 -1.2192 -3.7200 H 0 0 0 0 0 0 -1.0379 1.4957 -9.7271 H 0 0 0 0 0 0 -2.5752 0.6460 -9.4348 H 0 0 0 0 0 0 -2.5687 2.2561 -10.1443 H 0 0 0 0 0 0 1.5033 2.6769 -0.9771 H 0 0 0 0 0 0 4.6940 0.6413 0.7930 H 0 0 0 0 0 0 1.6233 -1.5377 -2.0595 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 23 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 22 1 0 0 0 23 42 1 0 0 0 M END > ZINC00007756 > 4_R_23_17_5_2 > -3.39079 > 9.07045e-05 > 1 > 4_R_23_17_5_2 > 4_R_23_17_5_2 > ZINC00007756-38 $$$$ ZINC00007872 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5265 2.4870 -0.0898 C 0 0 0 0 0 0 2.3275 1.5606 0.0054 C 0 0 0 0 0 0 1.0300 2.0992 0.1138 C 0 0 0 0 0 0 -0.0899 1.2500 0.2028 C 0 0 0 0 0 0 0.0778 -0.1499 0.1839 C 0 0 0 0 0 0 1.3791 -0.6868 0.0752 C 0 0 0 0 0 0 2.5279 0.1586 -0.0161 C 0 0 0 0 0 0 3.7539 -0.4966 -0.1190 N 0 0 0 0 0 0 3.5595 -1.8146 -0.1085 C 0 0 0 0 0 0 1.8958 -2.3759 0.0274 S 0 0 0 0 0 0 4.5951 -2.7266 -0.1937 N 0 0 0 0 0 0 6.0231 -2.5420 -0.3693 C 0 0 0 0 0 0 6.8290 -3.8168 -0.2059 C 0 0 0 0 0 0 6.7572 -4.5771 0.9768 C 0 0 0 0 0 0 7.5438 -5.7364 1.0848 C 0 0 0 0 0 0 8.3796 -6.0832 0.0098 C 0 0 0 0 0 0 8.4659 -5.3559 -1.1199 N 0 0 0 0 0 0 7.7100 -4.2453 -1.2193 C 0 0 0 0 0 0 -1.1401 -1.0538 0.2807 C 0 0 0 0 0 0 -1.3415 1.7828 0.3077 O 0 0 0 0 0 0 4.0657 2.3080 -1.0208 H 0 0 0 0 0 0 3.2349 3.5368 -0.0604 H 0 0 0 0 0 0 4.2120 2.2993 0.7375 H 0 0 0 0 0 0 0.8993 3.1712 0.1284 H 0 0 0 0 0 0 4.2936 -3.6887 -0.2362 H 0 0 0 0 0 0 6.2006 -2.1133 -1.3570 H 0 0 0 0 0 0 6.3758 -1.8062 0.3552 H 0 0 0 0 0 0 6.1089 -4.2754 1.7868 H 0 0 0 0 0 0 7.5130 -6.3475 1.9745 H 0 0 0 0 0 0 8.9984 -6.9670 0.0602 H 0 0 0 0 0 0 7.8095 -3.6843 -2.1371 H 0 0 0 0 0 0 -1.8221 -0.8474 -0.5443 H 0 0 0 0 0 0 -0.8840 -2.1115 0.2497 H 0 0 0 0 0 0 -1.6716 -0.8619 1.2129 H 0 0 0 0 0 0 -1.3692 2.7272 0.3119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00007872 > -42.7767 > 0.000151746 > 1 > ZINC00007872-39 $$$$ ZINC00008167 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.8234 -1.2575 0.4544 C 0 0 0 0 0 0 -6.3657 -0.8424 0.5404 C 0 0 0 0 0 0 -5.9296 -0.0675 1.6314 C 0 0 0 0 0 0 -4.5799 0.3326 1.7428 C 0 0 0 0 0 0 -3.6312 -0.0342 0.7488 C 0 0 0 0 0 0 -4.0901 -0.8197 -0.3414 C 0 0 0 0 0 0 -5.4368 -1.2242 -0.4513 C 0 0 0 0 0 0 -5.8662 -2.0708 -1.6370 C 0 0 0 0 0 0 -2.3255 0.3704 0.8564 N 0 0 0 0 0 0 -1.8936 1.0743 1.9908 C 0 0 0 0 0 0 -2.7289 1.4576 2.9843 C 0 0 0 0 0 0 -4.1570 1.1344 2.9198 C 0 0 0 0 0 0 -4.9380 1.5042 3.7991 O 0 0 0 0 0 0 -0.5369 1.3252 2.0024 O 0 0 0 0 0 0 0.0172 2.0144 3.1166 C 0 0 0 0 0 0 -1.3526 0.0569 -0.2036 C 0 0 0 0 0 0 -0.8674 -1.3873 -0.2382 C 0 0 0 0 0 0 -0.5291 -1.9801 -1.4729 C 0 0 0 0 0 0 -0.0812 -3.3146 -1.5209 C 0 0 0 0 0 0 0.0355 -4.0630 -0.3350 C 0 0 0 0 0 0 -0.2929 -3.4751 0.9023 C 0 0 0 0 0 0 -0.7402 -2.1405 0.9496 C 0 0 0 0 0 0 0.4683 -5.3541 -0.3946 O 0 0 0 0 0 0 -8.2741 -0.8833 -0.4650 H 0 0 0 0 0 0 -7.9125 -2.3438 0.4689 H 0 0 0 0 0 0 -8.3999 -0.8641 1.2921 H 0 0 0 0 0 0 -6.6347 0.2230 2.3979 H 0 0 0 0 0 0 -3.4139 -1.1422 -1.1164 H 0 0 0 0 0 0 -6.6234 -1.5503 -2.2235 H 0 0 0 0 0 0 -5.0271 -2.2932 -2.2967 H 0 0 0 0 0 0 -6.2814 -3.0199 -1.2975 H 0 0 0 0 0 0 -2.4045 1.9995 3.8577 H 0 0 0 0 0 0 -0.4024 3.0162 3.2177 H 0 0 0 0 0 0 1.0917 2.1233 2.9701 H 0 0 0 0 0 0 -0.1318 1.4610 4.0449 H 0 0 0 0 0 0 -1.7960 0.3091 -1.1671 H 0 0 0 0 0 0 -0.4733 0.6981 -0.1538 H 0 0 0 0 0 0 -0.6132 -1.4156 -2.3898 H 0 0 0 0 0 0 0.1742 -3.7658 -2.4686 H 0 0 0 0 0 0 -0.2065 -4.0346 1.8217 H 0 0 0 0 0 0 -0.9886 -1.6939 1.9015 H 0 0 0 0 0 0 0.5138 -5.7744 0.4497 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 4 2 0 0 0 3 27 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 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00008167 > 0.217532 > 0.00011518 > 1 > ZINC00008167-40 $$$$ ZINC00008170 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.5065 2.6257 5.2257 C 0 0 0 0 0 0 5.5352 3.3352 4.4123 N 0 0 0 0 0 0 5.1793 4.6712 4.5565 C 0 0 0 0 0 0 5.6136 5.6658 5.4542 C 0 0 0 0 0 0 5.0757 6.9634 5.3736 C 0 0 0 0 0 0 4.1076 7.2585 4.3958 C 0 0 0 0 0 0 3.6764 6.2599 3.4994 C 0 0 0 0 0 0 4.1992 4.9454 3.5560 C 0 0 0 0 0 0 3.9784 3.7353 2.8193 C 0 0 0 0 0 0 4.8231 2.7941 3.3464 C 0 0 0 0 0 0 4.9665 1.3863 2.8674 C 0 0 0 0 0 0 4.3296 1.2114 1.4758 C 0 0 0 0 0 0 2.9707 1.9459 1.3340 C 0 0 1 0 0 0 2.3013 1.5154 2.0798 H 0 0 0 0 0 0 3.0985 3.4474 1.6963 C 0 0 0 0 0 0 2.4673 4.2978 1.0696 O 0 0 0 0 0 0 2.3409 1.7064 -0.0608 C 0 0 0 0 0 0 0.8899 1.6200 0.0030 N 0 0 0 0 0 0 -0.0052 2.6680 -0.1700 C 0 0 0 0 0 0 -1.2681 2.1442 -0.0206 C 0 0 0 0 0 0 -1.1734 0.7811 0.2448 N 0 0 0 0 0 0 0.1244 0.5419 0.2454 C 0 0 0 0 0 0 0.6746 -0.6984 0.4810 N 0 0 0 0 0 0 7.4797 2.6465 4.7348 H 0 0 0 0 0 0 6.5932 3.0926 6.2068 H 0 0 0 0 0 0 6.1970 1.5905 5.3693 H 0 0 0 0 0 0 6.3578 5.4366 6.2004 H 0 0 0 0 0 0 5.4045 7.7323 6.0591 H 0 0 0 0 0 0 3.6927 8.2551 4.3315 H 0 0 0 0 0 0 2.9327 6.4948 2.7511 H 0 0 0 0 0 0 4.4780 0.7192 3.5790 H 0 0 0 0 0 0 6.0171 1.0943 2.8357 H 0 0 0 0 0 0 4.2232 0.1488 1.2569 H 0 0 0 0 0 0 5.0144 1.6109 0.7257 H 0 0 0 0 0 0 2.7120 0.7813 -0.5014 H 0 0 0 0 0 0 2.6149 2.4917 -0.7669 H 0 0 0 0 0 0 0.3207 3.6788 -0.3703 H 0 0 0 0 0 0 -2.2276 2.6378 -0.0787 H 0 0 0 0 0 0 1.6616 -0.8772 0.4122 H 0 0 0 0 0 0 0.0595 -1.4863 0.6160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 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 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 22 1 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 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00008170 > 13_R_15_17_12_14 > -8.61988 > 8.23954e-05 > 1 > 13_R_15_17_12_14 > 13_R_15_17_12_14 > ZINC00008170-41 $$$$ ZINC00008269 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8565 8.2980 6.3170 C 0 0 0 0 0 0 -3.0636 6.8636 6.1334 N 0 0 0 0 0 0 -3.6764 6.3139 5.0570 C 0 0 0 0 0 0 -4.3001 7.1630 3.7611 S 0 0 0 0 0 0 -3.7011 4.9670 5.2011 N 0 0 0 0 0 0 -4.2762 4.0438 4.2238 C 0 0 0 0 0 0 -4.2052 2.5953 4.7283 C 0 0 0 0 0 0 -4.7752 1.6077 3.7200 C 0 0 0 0 0 0 -6.0978 1.1510 3.9088 C 0 0 0 0 0 0 -6.6761 0.2357 3.0116 C 0 0 0 0 0 0 -5.9359 -0.2328 1.9126 C 0 0 0 0 0 0 -4.6165 0.2165 1.7060 C 0 0 0 0 0 0 -4.0250 1.1415 2.6056 C 0 0 0 0 0 0 -2.7000 1.5741 2.3578 C 0 0 0 0 0 0 -1.9660 1.1055 1.2505 C 0 0 0 0 0 0 -2.5723 0.1802 0.3679 C 0 0 0 0 0 0 -3.8891 -0.2583 0.5969 C 0 0 0 0 0 0 -0.6847 1.5909 1.1045 O 0 0 0 0 0 0 0.0644 1.1754 -0.0280 C 0 0 0 0 0 0 -2.3421 8.4895 7.2585 H 0 0 0 0 0 0 -2.2498 8.7095 5.5088 H 0 0 0 0 0 0 -3.8096 8.8289 6.3367 H 0 0 0 0 0 0 -2.7195 6.2599 6.8622 H 0 0 0 0 0 0 -3.2912 4.5594 6.0248 H 0 0 0 0 0 0 -3.7411 4.1423 3.2778 H 0 0 0 0 0 0 -5.3158 4.3136 4.0293 H 0 0 0 0 0 0 -4.7642 2.5081 5.6609 H 0 0 0 0 0 0 -3.1818 2.3146 4.9777 H 0 0 0 0 0 0 -6.6816 1.5038 4.7468 H 0 0 0 0 0 0 -7.6892 -0.1064 3.1657 H 0 0 0 0 0 0 -6.3876 -0.9352 1.2274 H 0 0 0 0 0 0 -2.2139 2.2837 3.0076 H 0 0 0 0 0 0 -2.0505 -0.2075 -0.4931 H 0 0 0 0 0 0 -4.3393 -0.9622 -0.0874 H 0 0 0 0 0 0 0.2318 0.0976 -0.0214 H 0 0 0 0 0 0 1.0404 1.6602 -0.0111 H 0 0 0 0 0 0 -0.4287 1.4601 -0.9585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00008269 > -3.43287 > 4.01781e-05 > 1 > ZINC00008269-42 $$$$ ZINC00008591 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.3464 4.6573 -0.7914 C 0 0 0 0 0 0 -4.6542 5.6113 0.1965 C 0 0 1 0 0 0 -5.0840 6.5970 0.0092 H 0 0 0 0 0 0 -4.9867 5.2649 1.6545 C 0 0 0 0 0 0 -4.4392 6.3319 2.6140 C 0 0 0 0 0 0 -2.9065 6.5077 2.4931 C 0 0 1 0 0 0 -2.4677 5.5676 2.8182 H 0 0 0 0 0 0 -2.5086 6.7416 1.0060 C 0 0 0 0 0 0 -3.1268 5.7629 -0.0251 C 0 0 1 0 0 0 -3.0241 6.2850 -0.9770 H 0 0 0 0 0 0 -2.4122 4.4775 -0.1868 N 0 0 0 0 0 0 -1.7559 3.8663 0.9660 C 0 0 0 0 0 0 -2.3183 3.8668 -1.3960 C 0 0 0 0 0 0 -2.4813 2.4704 -1.5805 C 0 0 0 0 0 0 -2.7918 1.3172 -0.7724 C 0 0 0 0 0 0 -2.8015 0.2317 -1.6123 C 0 0 0 0 0 0 -2.5192 0.6681 -2.8978 N 0 0 0 0 0 0 -2.4700 0.0791 -3.7140 H 0 0 0 0 0 0 -2.3269 2.0310 -2.9169 C 0 0 0 0 0 0 -2.0487 2.7822 -4.0048 N 0 0 0 0 0 0 -1.9334 4.0655 -3.6719 C 0 0 0 0 0 0 -2.0491 4.6304 -2.4735 N 0 0 0 0 0 0 -2.3366 7.6002 3.4521 C 0 0 0 0 0 0 -2.6978 7.3343 4.9253 C 0 0 0 0 0 0 -0.8084 7.7461 3.3316 C 0 0 0 0 0 0 -2.8983 8.8500 3.1128 O 0 0 0 0 0 0 -5.0575 3.6209 -0.6168 H 0 0 0 0 0 0 -6.4306 4.7147 -0.6967 H 0 0 0 0 0 0 -5.0921 4.9090 -1.8215 H 0 0 0 0 0 0 -6.0678 5.1958 1.7788 H 0 0 0 0 0 0 -4.5884 4.2839 1.9104 H 0 0 0 0 0 0 -4.9353 7.2837 2.4186 H 0 0 0 0 0 0 -4.7146 6.0459 3.6277 H 0 0 0 0 0 0 -1.4279 6.7508 0.8753 H 0 0 0 0 0 0 -2.8361 7.7452 0.7318 H 0 0 0 0 0 0 -1.0495 4.5547 1.4274 H 0 0 0 0 0 0 -2.4847 3.5496 1.7101 H 0 0 0 0 0 0 -1.1741 2.9901 0.6789 H 0 0 0 0 0 0 -2.9846 1.3348 0.2905 H 0 0 0 0 0 0 -2.9922 -0.8123 -1.3976 H 0 0 0 0 0 0 -1.7143 4.7412 -4.4856 H 0 0 0 0 0 0 -2.3716 6.3412 5.2358 H 0 0 0 0 0 0 -2.2243 8.0544 5.5931 H 0 0 0 0 0 0 -3.7704 7.4024 5.1061 H 0 0 0 0 0 0 -0.5052 8.1203 2.3538 H 0 0 0 0 0 0 -0.4097 8.4441 4.0681 H 0 0 0 0 0 0 -0.3101 6.7889 3.4884 H 0 0 0 0 0 0 -2.5385 9.5157 3.6779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 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 39 1 0 0 0 16 17 1 0 0 0 16 40 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 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00008591 > 2_S_9_4_1_3 > 6_S_23_8_5_7 > 9_R_11_2_8_10 > -70.4402 > 0.00010995 > 1 > 2_S_9_4_1_3 > 6_S_23_8_5_7 > 9_R_11_2_8_10 > 2_S_9_4_1_3 > 6_S_23_8_5_7 > 9_R_11_2_8_10 > ZINC00008591-43 $$$$ ZINC00008680 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.3998 3.5006 1.3025 C 0 0 0 0 0 0 -3.6242 2.2886 1.8318 C 0 0 0 0 0 0 -3.5365 1.2322 0.8330 N 0 0 0 0 0 0 -4.4446 0.2030 0.6584 C 0 0 0 0 0 0 -4.0219 -0.5960 -0.3631 C 0 0 0 0 0 0 -2.8136 -0.0373 -0.8727 C 0 0 0 0 0 0 -2.5404 1.0773 -0.1233 C 0 0 0 0 0 0 -1.4343 2.0201 -0.2129 C 0 0 0 0 0 0 -1.4780 3.0800 -1.1414 C 0 0 0 0 0 0 -0.4101 3.9939 -1.2336 C 0 0 0 0 0 0 0.7129 3.8474 -0.3956 C 0 0 0 0 0 0 0.7658 2.7876 0.5286 C 0 0 0 0 0 0 -0.3038 1.8758 0.6170 C 0 0 0 0 0 0 1.7531 4.7246 -0.4726 O 0 0 0 0 0 0 -1.9881 -0.5777 -2.0102 C 0 0 0 0 0 0 -4.7581 -1.8381 -0.8196 C 0 0 0 0 0 0 -5.9676 -2.1472 0.0778 C 0 0 0 0 0 0 -6.3866 -3.2942 0.2202 O 0 0 0 0 0 0 -6.6669 -0.9570 0.7502 C 0 0 0 0 0 0 -5.6725 -0.0272 1.4796 C 0 0 0 0 0 0 -3.9057 3.9295 0.4306 H 0 0 0 0 0 0 -5.4125 3.2245 1.0090 H 0 0 0 0 0 0 -4.4701 4.2793 2.0617 H 0 0 0 0 0 0 -4.1032 1.8916 2.7268 H 0 0 0 0 0 0 -2.6201 2.5846 2.1358 H 0 0 0 0 0 0 -2.3395 3.1893 -1.7838 H 0 0 0 0 0 0 -0.4652 4.7997 -1.9500 H 0 0 0 0 0 0 1.6283 2.6721 1.1686 H 0 0 0 0 0 0 -0.2593 1.0605 1.3242 H 0 0 0 0 0 0 1.6404 5.3907 -1.1324 H 0 0 0 0 0 0 -1.2728 -1.3109 -1.6378 H 0 0 0 0 0 0 -2.6235 -1.0585 -2.7536 H 0 0 0 0 0 0 -1.4351 0.2233 -2.5013 H 0 0 0 0 0 0 -5.0986 -1.7034 -1.8456 H 0 0 0 0 0 0 -4.0760 -2.6879 -0.8057 H 0 0 0 0 0 0 -7.4393 -1.3121 1.4319 H 0 0 0 0 0 0 -7.1692 -0.3992 -0.0396 H 0 0 0 0 0 0 -5.3901 -0.4706 2.4350 H 0 0 0 0 0 0 -6.1635 0.9192 1.7048 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 6 7 2 0 0 0 6 15 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 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 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 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00008680 > -0.138957 > 9.61489e-05 > 1 > ZINC00008680-44 $$$$ ZINC00008878 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.1756 8.5688 1.7182 C 0 0 0 0 0 0 -3.6966 8.0604 0.3469 C 0 0 0 0 0 0 -4.6020 8.5522 -0.7962 C 0 0 0 0 0 0 -2.2845 8.4015 0.1050 N 0 0 0 0 0 0 -1.2595 7.4479 -0.0661 C 0 0 0 0 0 0 -1.2779 6.0411 -0.0565 C 0 0 0 0 0 0 -0.0551 5.3494 -0.2615 C 0 0 0 0 0 0 1.1404 6.0953 -0.4681 C 0 0 0 0 0 0 1.1422 7.5093 -0.4748 C 0 0 0 0 0 0 -0.0890 8.1463 -0.2683 C 0 0 0 0 0 0 -0.4174 9.4966 -0.2186 N 0 0 0 0 0 0 0.2328 10.2558 -0.3328 H 0 0 0 0 0 0 -1.7318 9.6401 0.0046 C 0 0 0 0 0 0 -2.3056 10.7210 0.0958 O 0 0 0 0 0 0 -0.0255 3.8745 -0.2598 C 0 0 0 0 0 0 -1.0372 3.1297 -0.9052 C 0 0 0 0 0 0 -1.0101 1.7227 -0.9034 C 0 0 0 0 0 0 0.0341 1.0399 -0.2526 C 0 0 0 0 0 0 1.0599 1.7591 0.4014 C 0 0 0 0 0 0 1.0156 3.1728 0.3889 C 0 0 0 0 0 0 2.1587 1.0480 1.0862 N 0 3 0 0 0 0 2.1421 -0.1788 1.0884 O 0 0 0 0 0 0 3.0384 1.7172 1.6190 O 0 5 0 0 0 0 -4.1715 9.6586 1.7692 H 0 0 0 0 0 0 -5.1935 8.2374 1.9252 H 0 0 0 0 0 0 -3.5397 8.1961 2.5219 H 0 0 0 0 0 0 -3.7905 6.9764 0.3703 H 0 0 0 0 0 0 -4.2661 8.1678 -1.7598 H 0 0 0 0 0 0 -5.6306 8.2208 -0.6514 H 0 0 0 0 0 0 -4.6170 9.6413 -0.8595 H 0 0 0 0 0 0 -2.1940 5.4959 0.1114 H 0 0 0 0 0 0 2.0735 5.5763 -0.6338 H 0 0 0 0 0 0 2.0525 8.0685 -0.6343 H 0 0 0 0 0 0 -1.8411 3.6391 -1.4176 H 0 0 0 0 0 0 -1.7901 1.1665 -1.4038 H 0 0 0 0 0 0 0.0474 -0.0409 -0.2564 H 0 0 0 0 0 0 1.7916 3.7276 0.8963 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 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 31 1 0 0 0 7 8 1 0 0 0 7 15 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 12 1 0 0 0 11 13 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 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 > ZINC00008878 > 38.699 > 0.000118775 > 1 > ZINC00008878-45 $$$$ ZINC00008950 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.5142 4.5548 -0.2266 C 0 0 0 0 0 0 0.5872 5.9378 0.0399 C 0 0 0 0 0 0 -0.5856 6.6905 0.2753 C 0 0 0 0 0 0 -0.9163 8.0508 0.5688 C 0 0 0 0 0 0 -2.2106 8.2183 0.6904 N 0 0 0 0 0 0 -2.7732 6.9942 0.4845 N 0 0 0 0 0 0 -1.8303 6.0066 0.2230 C 0 0 0 0 0 0 -1.9109 4.6270 -0.0478 C 0 0 0 0 0 0 -0.7311 3.8887 -0.2532 C 0 0 0 0 0 0 -0.8363 2.5748 -0.5295 N 0 0 0 0 0 0 0.0119 1.5359 -0.1601 C 0 0 0 0 0 0 0.0779 0.3411 -0.7570 C 0 0 0 0 0 0 1.0007 -0.5040 -0.0147 C 0 0 0 0 0 0 1.3274 -1.6545 -0.2953 O 0 0 0 0 0 0 1.5262 0.2401 1.2058 C 0 0 0 0 0 0 0.8866 1.6375 1.0780 C 0 0 0 0 0 0 -4.2234 6.8536 0.5573 C 0 0 0 0 0 0 -4.9864 7.7319 -0.4397 C 0 0 0 0 0 0 -6.4140 7.7991 0.1174 C 0 0 0 0 0 0 -6.3078 7.4946 1.6221 C 0 0 0 0 0 0 -4.8209 7.2512 1.9109 C 0 0 0 0 0 0 1.4252 4.0154 -0.4384 H 0 0 0 0 0 0 1.5476 6.4304 0.0567 H 0 0 0 0 0 0 -0.2559 8.8969 0.6912 H 0 0 0 0 0 0 -2.8750 4.1453 -0.0707 H 0 0 0 0 0 0 -1.5676 2.3464 -1.1880 H 0 0 0 0 0 0 -0.4649 0.0005 -1.6255 H 0 0 0 0 0 0 2.6149 0.2834 1.1824 H 0 0 0 0 0 0 1.2109 -0.2696 2.1159 H 0 0 0 0 0 0 1.6677 2.3874 0.9713 H 0 0 0 0 0 0 0.2863 1.8858 1.9541 H 0 0 0 0 0 0 -4.4787 5.8114 0.3623 H 0 0 0 0 0 0 -4.5642 8.7379 -0.4626 H 0 0 0 0 0 0 -4.9493 7.3393 -1.4562 H 0 0 0 0 0 0 -7.0433 7.0514 -0.3673 H 0 0 0 0 0 0 -6.8666 8.7737 -0.0702 H 0 0 0 0 0 0 -6.8892 6.6031 1.8609 H 0 0 0 0 0 0 -6.7003 8.3098 2.2314 H 0 0 0 0 0 0 -4.6597 6.4927 2.6774 H 0 0 0 0 0 0 -4.3700 8.1781 2.2690 H 0 0 0 0 0 0 1 9 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 7 1 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 6 7 1 0 0 0 6 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 1 0 0 0 10 11 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 2 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 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00008950 > 43.0788 > 0.000115026 > 1 > ZINC00008950-46 $$$$ 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 > ZINC00009305-47 $$$$ ZINC00009328 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5506 5.2991 0.3881 C 0 0 0 0 0 0 -0.3338 3.8100 0.1803 C 0 0 0 0 0 0 -1.4444 2.9521 0.0181 C 0 0 0 0 0 0 -1.2562 1.5661 -0.1754 C 0 0 0 0 0 0 0.0474 1.0350 -0.1926 C 0 0 0 0 0 0 1.1595 1.8847 -0.0329 C 0 0 0 0 0 0 0.9725 3.2687 0.1517 C 0 0 0 0 0 0 2.3552 4.2828 0.3445 Cl 0 0 0 0 0 0 -2.3527 0.6950 -0.3275 N 0 0 0 0 0 0 -2.6296 -0.5557 0.2111 C 0 0 0 0 0 0 -3.8549 -0.9114 -0.3070 C 0 0 0 0 0 0 -4.3155 0.0967 -1.1584 N 0 0 0 0 0 0 -3.3693 1.0226 -1.1343 C 0 0 0 0 0 0 -4.6686 -2.1457 -0.0490 C 0 0 0 0 0 0 -5.4039 -2.0351 1.2006 N 0 0 0 0 0 0 -5.2691 -2.8505 2.3198 C 0 0 0 0 0 0 -6.1746 -2.3979 3.2514 C 0 0 0 0 0 0 -6.8760 -1.3158 2.7290 N 0 0 0 0 0 0 -6.3706 -1.1570 1.5175 C 0 0 0 0 0 0 -6.7792 -0.1862 0.6341 N 0 0 0 0 0 0 -0.0651 5.8691 -0.4050 H 0 0 0 0 0 0 -1.6101 5.5572 0.3877 H 0 0 0 0 0 0 -0.1280 5.6155 1.3426 H 0 0 0 0 0 0 -2.4481 3.3477 0.0528 H 0 0 0 0 0 0 0.1850 -0.0256 -0.3363 H 0 0 0 0 0 0 2.1584 1.4744 -0.0518 H 0 0 0 0 0 0 -1.9805 -1.0720 0.9059 H 0 0 0 0 0 0 -3.4317 1.9355 -1.7116 H 0 0 0 0 0 0 -5.3870 -2.3106 -0.8526 H 0 0 0 0 0 0 -4.0291 -3.0267 -0.0109 H 0 0 0 0 0 0 -4.5618 -3.6639 2.3627 H 0 0 0 0 0 0 -6.3772 -2.7651 4.2472 H 0 0 0 0 0 0 -6.1094 0.0561 -0.0965 H 0 0 0 0 0 0 -7.3195 0.5750 1.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00009328 > -26.3544 > 6.43349e-05 > 1 > ZINC00009328-48 $$$$ ZINC00009328 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0639 5.2135 0.8681 C 0 0 0 0 0 0 -0.0425 3.7894 0.3394 C 0 0 0 0 0 0 -1.2399 3.0452 0.2660 C 0 0 0 0 0 0 -1.2266 1.7194 -0.2224 C 0 0 0 0 0 0 -0.0087 1.1392 -0.6388 C 0 0 0 0 0 0 1.1851 1.8823 -0.5667 C 0 0 0 0 0 0 1.1735 3.2028 -0.0795 C 0 0 0 0 0 0 2.6556 4.0817 -0.0030 Cl 0 0 0 0 0 0 -2.4256 0.9739 -0.2937 N 0 0 0 0 0 0 -2.5882 -0.3200 0.1428 C 0 0 0 0 0 0 -3.8892 -0.6930 -0.1109 C 0 0 0 0 0 0 -3.5824 1.4094 -0.8101 C 0 0 0 0 0 0 -4.6034 -2.0013 0.1219 C 0 0 0 0 0 0 -5.4613 -1.9310 1.3236 N 0 0 0 0 0 0 -5.0662 -2.1121 2.6302 C 0 0 0 0 0 0 -6.1825 -1.9479 3.4157 C 0 0 0 0 0 0 -6.7838 -1.6771 1.3023 C 0 0 0 0 0 0 -7.5467 -1.4529 0.2289 N 0 0 0 0 0 0 0.3040 5.9059 0.1095 H 0 0 0 0 0 0 -1.0669 5.5301 1.1539 H 0 0 0 0 0 0 0.5796 5.3033 1.7446 H 0 0 0 0 0 0 -2.1610 3.5012 0.5986 H 0 0 0 0 0 0 0.0283 0.1323 -1.0286 H 0 0 0 0 0 0 2.1204 1.4453 -0.8889 H 0 0 0 0 0 0 -1.7598 -0.8654 0.5850 H 0 0 0 0 0 0 -3.7492 2.3827 -1.2489 H 0 0 0 0 0 0 -5.2038 -2.2728 -0.7476 H 0 0 0 0 0 0 -3.8766 -2.8021 0.2684 H 0 0 0 0 0 0 -4.0474 -2.3473 2.9170 H 0 0 0 0 0 0 -6.3101 -2.0104 4.4917 H 0 0 0 0 0 0 -7.2839 -1.7256 -0.7101 H 0 0 0 0 0 0 -8.5520 -1.3188 0.2988 H 0 0 0 0 0 0 -4.4684 0.4079 -0.7044 N 0 3 0 0 0 0 -5.4209 0.4718 -1.0547 H 0 0 0 0 0 0 -7.2218 -1.6714 2.5650 N 0 3 0 0 0 0 -8.1809 -1.5142 2.8621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 13 1 0 0 0 11 33 1 0 0 0 12 26 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 35 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 33 1 35 1 M END > ZINC00009328 > 131.547 > 8.19903e-05 > 1 > ZINC00009328-49 $$$$ ZINC00009328 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.5904 5.4314 -0.0745 C 0 0 0 0 0 0 -0.3212 3.9383 -0.1577 C 0 0 0 0 0 0 -1.3302 3.0175 0.2027 C 0 0 0 0 0 0 -1.0903 1.6274 0.1305 C 0 0 0 0 0 0 0.1602 1.1588 -0.3164 C 0 0 0 0 0 0 1.1707 2.0716 -0.6764 C 0 0 0 0 0 0 0.9340 3.4578 -0.5973 C 0 0 0 0 0 0 2.1918 4.5494 -1.0462 Cl 0 0 0 0 0 0 -2.0926 0.6894 0.4765 N 0 0 0 0 0 0 -2.4760 -0.5155 -0.0990 C 0 0 0 0 0 0 -3.4752 -1.0028 0.7118 C 0 0 0 0 0 0 -3.7011 -0.1133 1.7660 N 0 0 0 0 0 0 -2.8341 0.8711 1.5758 C 0 0 0 0 0 0 -4.2612 -2.2726 0.5683 C 0 0 0 0 0 0 -5.5519 -2.1825 1.2662 N 0 0 0 0 0 0 -5.9224 -2.8462 2.4102 C 0 0 0 0 0 0 -7.2024 -2.4445 2.7062 C 0 0 0 0 0 0 -6.5582 -1.3849 0.8735 C 0 0 0 0 0 0 -6.5745 -0.5733 -0.1847 N 0 0 0 0 0 0 -0.4743 5.8946 -1.0553 H 0 0 0 0 0 0 -1.5995 5.6434 0.2799 H 0 0 0 0 0 0 0.1132 5.9076 0.6099 H 0 0 0 0 0 0 -2.2959 3.3738 0.5266 H 0 0 0 0 0 0 0.3429 0.0968 -0.3733 H 0 0 0 0 0 0 2.1311 1.7096 -1.0138 H 0 0 0 0 0 0 -2.0239 -0.9177 -0.9979 H 0 0 0 0 0 0 -2.7448 1.7126 2.2506 H 0 0 0 0 0 0 -4.4590 -2.4953 -0.4808 H 0 0 0 0 0 0 -3.7041 -3.1155 0.9771 H 0 0 0 0 0 0 -5.2536 -3.5245 2.9240 H 0 0 0 0 0 0 -7.8582 -2.7186 3.5230 H 0 0 0 0 0 0 -5.7080 -0.3269 -0.6525 H 0 0 0 0 0 0 -7.3208 0.0792 -0.3788 H 0 0 0 0 0 0 -7.5670 -1.5495 1.7323 N 0 3 0 0 0 0 -8.4557 -1.0668 1.6868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 34 2 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00009328 > 11.2019 > 0.000121026 > 1 > ZINC00009328-50 $$$$ ZINC00009328 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0546 5.2606 -0.8649 C 0 0 0 0 0 0 0.0079 3.8578 -0.2846 C 0 0 0 0 0 0 -1.2038 3.1336 -0.2882 C 0 0 0 0 0 0 -1.2550 1.8266 0.2452 C 0 0 0 0 0 0 -0.0875 1.2438 0.7830 C 0 0 0 0 0 0 1.1210 1.9665 0.7884 C 0 0 0 0 0 0 1.1734 3.2693 0.2575 C 0 0 0 0 0 0 2.6716 4.1251 0.2802 Cl 0 0 0 0 0 0 -2.4681 1.1028 0.2409 N 0 0 0 0 0 0 -2.6166 -0.2027 -0.1695 C 0 0 0 0 0 0 -3.9395 -0.5413 -0.0126 C 0 0 0 0 0 0 -3.6572 1.5749 0.6428 C 0 0 0 0 0 0 -4.6991 -1.8140 -0.2789 C 0 0 0 0 0 0 -5.4898 -2.1632 0.8933 N 0 0 0 0 0 0 -5.2032 -3.1655 1.8148 C 0 0 0 0 0 0 -6.1696 -3.0980 2.7926 C 0 0 0 0 0 0 -7.0503 -2.0628 2.4928 N 0 0 0 0 0 0 -6.6123 -1.5798 1.3519 C 0 0 0 0 0 0 -7.2001 -0.5083 0.7080 N 0 0 0 0 0 0 0.7713 5.3080 -1.6859 H 0 0 0 0 0 0 -0.9160 5.5764 -1.2476 H 0 0 0 0 0 0 0.3657 5.9768 -0.1031 H 0 0 0 0 0 0 -2.0876 3.5854 -0.7151 H 0 0 0 0 0 0 -0.1060 0.2493 1.2051 H 0 0 0 0 0 0 2.0166 1.5256 1.2033 H 0 0 0 0 0 0 -1.7794 -0.7837 -0.5390 H 0 0 0 0 0 0 -3.8552 2.5608 1.0326 H 0 0 0 0 0 0 -5.3600 -1.6884 -1.1376 H 0 0 0 0 0 0 -4.0085 -2.6269 -0.5066 H 0 0 0 0 0 0 -4.3560 -3.8302 1.7231 H 0 0 0 0 0 0 -6.2943 -3.7006 3.6820 H 0 0 0 0 0 0 -7.4038 -0.6904 -0.2664 H 0 0 0 0 0 0 -8.0649 -0.2754 1.1879 H 0 0 0 0 0 0 -4.5428 0.5857 0.4863 N 0 3 0 0 0 0 -5.5385 0.6205 0.7319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 13 1 0 0 0 11 34 1 0 0 0 12 27 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00009328 > 18.9297 > 0.000118389 > 1 > ZINC00009328-51 $$$$ ZINC00009379 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.6379 5.9916 1.1234 C 0 0 0 0 0 0 3.7868 6.2819 -0.1233 C 0 0 0 0 0 0 4.5347 5.9141 -1.4148 C 0 0 0 0 0 0 2.4247 5.5877 -0.0477 C 0 0 0 0 0 0 2.3877 4.1775 0.0067 C 0 0 0 0 0 0 1.1616 3.4869 0.0695 C 0 0 0 0 0 0 -0.0426 4.2171 0.0947 C 0 0 0 0 0 0 -0.0349 5.6272 0.0418 C 0 0 0 0 0 0 1.2045 6.3135 -0.0319 C 0 0 0 0 0 0 1.2156 7.6782 -0.0855 O 0 0 0 0 0 0 -1.3701 6.3747 0.0709 C 0 0 0 0 0 0 -2.2409 6.0227 -1.1463 C 0 0 0 0 0 0 -2.1218 6.1339 1.3900 C 0 0 0 0 0 0 1.1331 2.0148 0.1389 C 0 0 0 0 0 0 2.1179 1.2215 0.5865 C 0 0 0 0 0 0 1.7531 -0.4879 0.4345 S 0 0 0 0 0 0 0.1756 -0.0871 -0.3274 C 0 0 0 0 0 0 -0.6350 -0.9188 -0.7221 O 0 0 0 0 0 0 0.0704 1.2870 -0.3814 N 0 0 0 0 0 0 -0.7377 1.7125 -0.8063 H 0 0 0 0 0 0 4.8745 4.9319 1.2187 H 0 0 0 0 0 0 5.5819 6.5362 1.0906 H 0 0 0 0 0 0 4.1152 6.2964 2.0309 H 0 0 0 0 0 0 3.6452 7.3605 -0.1497 H 0 0 0 0 0 0 3.9406 6.1662 -2.2940 H 0 0 0 0 0 0 5.4783 6.4551 -1.4908 H 0 0 0 0 0 0 4.7627 4.8493 -1.4649 H 0 0 0 0 0 0 3.3138 3.6238 -0.0128 H 0 0 0 0 0 0 -0.9865 3.6994 0.1674 H 0 0 0 0 0 0 2.0837 8.0427 -0.1336 H 0 0 0 0 0 0 -1.1832 7.4467 0.0146 H 0 0 0 0 0 0 -2.5173 4.9688 -1.1609 H 0 0 0 0 0 0 -3.1625 6.6052 -1.1491 H 0 0 0 0 0 0 -1.7128 6.2420 -2.0749 H 0 0 0 0 0 0 -3.0431 6.7156 1.4276 H 0 0 0 0 0 0 -2.3877 5.0855 1.5239 H 0 0 0 0 0 0 -1.5108 6.4335 2.2422 H 0 0 0 0 0 0 3.0592 1.5413 1.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 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 15 38 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 M END > ZINC00009379 > -7.84186 > 7.37663e-05 > 1 > ZINC00009379-52 $$$$ ZINC00009394 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4095 -0.7384 -2.5551 C 0 0 0 0 0 0 0.0717 -0.8419 -2.3799 C 0 0 0 0 0 0 1.0215 -1.2758 -3.2573 C 0 0 0 0 0 0 2.2912 -1.1921 -2.6249 C 0 0 0 0 0 0 2.0911 -0.6849 -1.3617 C 0 0 0 0 0 0 0.7188 -0.4856 -1.2027 N 0 0 0 0 0 0 0.0575 0.0192 -0.0045 C 0 0 0 0 0 0 -0.0195 1.5536 -0.0042 C 0 0 0 0 0 0 -0.7087 2.0826 1.2165 C 0 0 0 0 0 0 -1.9957 2.5529 1.2842 C 0 0 0 0 0 0 -2.2642 2.9436 2.5859 N 0 0 0 0 0 0 -3.1486 3.3273 2.8840 H 0 0 0 0 0 0 -1.1650 2.7415 3.3940 C 0 0 0 0 0 0 -0.1603 2.1953 2.5426 C 0 0 0 0 0 0 1.0898 1.8916 3.1308 C 0 0 0 0 0 0 1.3267 2.1195 4.5025 C 0 0 0 0 0 0 0.3139 2.6592 5.3188 C 0 0 0 0 0 0 -0.9400 2.9729 4.7622 C 0 0 0 0 0 0 3.0715 -0.3726 -0.2654 C 0 0 0 0 0 0 3.6082 -1.5741 -3.1907 C 0 0 0 0 0 0 4.6674 -1.5226 -2.5657 O 0 0 0 0 0 0 -1.7653 0.2644 -2.3196 H 0 0 0 0 0 0 -1.6940 -0.9563 -3.5846 H 0 0 0 0 0 0 -1.9283 -1.4483 -1.9108 H 0 0 0 0 0 0 0.8244 -1.6285 -4.2594 H 0 0 0 0 0 0 0.5836 -0.3465 0.8772 H 0 0 0 0 0 0 -0.9430 -0.4079 0.0598 H 0 0 0 0 0 0 0.9854 1.9713 -0.0699 H 0 0 0 0 0 0 -0.5352 1.8916 -0.9032 H 0 0 0 0 0 0 -2.7418 2.6401 0.5056 H 0 0 0 0 0 0 1.8742 1.4807 2.5147 H 0 0 0 0 0 0 2.2908 1.8803 4.9299 H 0 0 0 0 0 0 0.5008 2.8327 6.3696 H 0 0 0 0 0 0 -1.7190 3.3876 5.3832 H 0 0 0 0 0 0 3.3279 -1.2753 0.2891 H 0 0 0 0 0 0 3.9941 0.0432 -0.6695 H 0 0 0 0 0 0 2.6928 0.3634 0.4406 H 0 0 0 0 0 0 3.5660 -1.9163 -4.2248 H 0 0 0 0 0 0 1 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 20 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 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 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 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 32 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 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M END > ZINC00009394 > 14.5265 > 0.00010677 > 1 > ZINC00009394-53 $$$$ ZINC00009603 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.0832 5.7278 -0.0523 C 0 0 0 0 0 0 -0.5140 4.7791 -1.1044 C 0 0 0 0 0 0 0.1389 4.9825 -2.4814 C 0 0 0 0 0 0 -0.4308 3.3181 -0.6538 C 0 0 0 0 0 0 0.8401 2.7458 -0.4524 C 0 0 0 0 0 0 0.9626 1.4137 -0.0314 C 0 0 0 0 0 0 -0.1924 0.6369 0.1724 C 0 0 0 0 0 0 -1.4923 1.1703 -0.0174 C 0 0 0 0 0 0 -1.5917 2.5315 -0.4344 C 0 0 0 0 0 0 -2.8125 3.1057 -0.6340 O 0 0 0 0 0 0 -2.7432 0.2809 0.2245 C 0 0 0 0 0 0 -2.3856 -1.1575 0.6716 C 0 0 0 0 0 0 -3.6215 0.8697 1.3516 C 0 0 0 0 0 0 -3.5649 0.1304 -1.0756 C 0 0 0 0 0 0 2.1853 0.8875 0.1496 N 0 0 0 0 0 0 2.8144 0.3093 1.1782 C 0 0 0 0 0 0 2.1760 0.0205 2.4027 C 0 0 0 0 0 0 2.9532 -0.5806 3.4104 C 0 0 0 0 0 0 4.3051 -0.8426 3.1171 C 0 0 0 0 0 0 4.8599 -0.5359 1.9217 N 0 0 0 0 0 0 4.1197 0.0360 0.9639 N 0 0 0 0 0 0 1.1460 5.5456 0.1059 H 0 0 0 0 0 0 -0.0318 6.7691 -0.3538 H 0 0 0 0 0 0 -0.4215 5.6068 0.9068 H 0 0 0 0 0 0 -1.5590 5.0660 -1.2167 H 0 0 0 0 0 0 0.0234 6.0119 -2.8212 H 0 0 0 0 0 0 1.2053 4.7584 -2.4654 H 0 0 0 0 0 0 -0.3257 4.3373 -3.2277 H 0 0 0 0 0 0 1.7253 3.3424 -0.6143 H 0 0 0 0 0 0 -0.0432 -0.3873 0.4714 H 0 0 0 0 0 0 -3.5127 2.4930 -0.4756 H 0 0 0 0 0 0 -1.8292 -1.1656 1.6098 H 0 0 0 0 0 0 -3.2810 -1.7583 0.8358 H 0 0 0 0 0 0 -1.7943 -1.6817 -0.0806 H 0 0 0 0 0 0 -4.0329 1.8502 1.1227 H 0 0 0 0 0 0 -4.4723 0.2230 1.5701 H 0 0 0 0 0 0 -3.0497 0.9726 2.2749 H 0 0 0 0 0 0 -2.9526 -0.2921 -1.8737 H 0 0 0 0 0 0 -4.4141 -0.5390 -0.9330 H 0 0 0 0 0 0 -3.9717 1.0668 -1.4506 H 0 0 0 0 0 0 2.8644 1.1601 -0.5450 H 0 0 0 0 0 0 1.1370 0.2565 2.5708 H 0 0 0 0 0 0 2.5345 -0.8292 4.3728 H 0 0 0 0 0 0 4.9514 -1.3012 3.8505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 15 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 M END > ZINC00009603 > -10.1619 > 0.000108502 > 1 > ZINC00009603-54 $$$$ ZINC00009653 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.8783 7.2464 3.6377 C 0 0 0 0 0 0 -1.5748 5.8595 3.6296 O 0 0 0 0 0 0 -1.4094 5.2383 2.4109 C 0 0 0 0 0 0 -1.5266 5.8907 1.1596 C 0 0 0 0 0 0 -1.3413 5.1726 -0.0370 C 0 0 0 0 0 0 -1.0385 3.7965 -0.0083 C 0 0 0 0 0 0 -0.9158 3.1370 1.2385 C 0 0 0 0 0 0 -1.1048 3.8635 2.4323 C 0 0 0 0 0 0 -0.6055 1.6501 1.3222 C 0 0 0 0 0 0 -0.0589 1.0622 0.0141 C 0 0 0 0 0 0 -0.8895 1.5249 -1.1880 C 0 0 1 0 0 0 -1.9223 1.2334 -0.9912 H 0 0 0 0 0 0 -0.8281 3.0584 -1.3226 C 0 0 0 0 0 0 -0.4504 0.8625 -2.4096 N 0 0 0 0 0 0 -1.1189 0.7264 -3.5709 C 0 0 0 0 0 0 -2.4558 1.1584 -3.7239 C 0 0 0 0 0 0 -3.1192 0.9981 -4.9556 C 0 0 0 0 0 0 -2.4504 0.4036 -6.0427 C 0 0 0 0 0 0 -1.1206 -0.0299 -5.8959 C 0 0 0 0 0 0 -0.4579 0.1304 -4.6643 C 0 0 0 0 0 0 -3.0811 0.2427 -7.2399 O 0 0 0 0 0 0 -2.8233 7.4504 3.1324 H 0 0 0 0 0 0 -1.9759 7.5872 4.6684 H 0 0 0 0 0 0 -1.0842 7.8309 3.1712 H 0 0 0 0 0 0 -1.7568 6.9422 1.0894 H 0 0 0 0 0 0 -1.4300 5.6867 -0.9830 H 0 0 0 0 0 0 -1.0180 3.3632 3.3857 H 0 0 0 0 0 0 -1.5287 1.1362 1.5925 H 0 0 0 0 0 0 0.1015 1.4686 2.1325 H 0 0 0 0 0 0 -0.0448 -0.0262 0.0836 H 0 0 0 0 0 0 0.9757 1.3826 -0.1163 H 0 0 0 0 0 0 0.1484 3.3565 -1.7064 H 0 0 0 0 0 0 -1.5639 3.4031 -2.0494 H 0 0 0 0 0 0 0.4967 0.5124 -2.3948 H 0 0 0 0 0 0 -2.9910 1.6145 -2.9056 H 0 0 0 0 0 0 -4.1404 1.3348 -5.0512 H 0 0 0 0 0 0 -0.6075 -0.4866 -6.7293 H 0 0 0 0 0 0 0.5629 -0.2094 -4.5729 H 0 0 0 0 0 0 -3.9721 0.5558 -7.2472 H 0 0 0 0 0 0 1 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 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 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 13 1 0 0 0 11 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 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 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00009653 > 11_S_14_13_10_12 > -2.30092 > 0.000110469 > 1 > 11_S_14_13_10_12 > 11_S_14_13_10_12 > ZINC00009653-55 $$$$ ZINC00009661 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0289 2.6249 -5.7469 C 0 0 0 0 0 0 -1.1018 2.0970 -4.8103 O 0 0 0 0 0 0 -1.4248 2.1557 -3.4721 C 0 0 0 0 0 0 -2.6325 2.7165 -2.9653 C 0 0 0 0 0 0 -2.8955 2.7413 -1.5775 C 0 0 0 0 0 0 -1.9358 2.1995 -0.7071 C 0 0 0 0 0 0 -0.7566 1.6507 -1.1914 C 0 0 0 0 0 0 -0.4801 1.6178 -2.5690 C 0 0 0 0 0 0 0.1090 1.1325 -0.0755 C 0 0 0 0 0 0 -0.5666 1.7046 1.1961 C 0 0 1 0 0 0 -0.0241 2.6204 1.4364 H 0 0 0 0 0 0 -2.0057 2.1190 0.7935 C 0 0 0 0 0 0 -0.5077 0.8060 2.3424 N 0 0 0 0 0 0 -0.7499 1.0940 3.6350 C 0 0 0 0 0 0 -1.0139 2.4114 4.0727 C 0 0 0 0 0 0 -1.2638 2.6724 5.4337 C 0 0 0 0 0 0 -1.2508 1.6175 6.3663 C 0 0 0 0 0 0 -0.9874 0.3046 5.9364 C 0 0 0 0 0 0 -0.7373 0.0440 4.5757 C 0 0 0 0 0 0 -1.4911 1.8565 7.6861 O 0 0 0 0 0 0 -2.9830 2.0980 -5.7036 H 0 0 0 0 0 0 -2.1954 3.6908 -5.5853 H 0 0 0 0 0 0 -1.6310 2.5030 -6.7542 H 0 0 0 0 0 0 -3.3768 3.1354 -3.6241 H 0 0 0 0 0 0 -3.8126 3.1660 -1.1967 H 0 0 0 0 0 0 0.4399 1.1881 -2.9369 H 0 0 0 0 0 0 0.0861 0.0427 -0.1001 H 0 0 0 0 0 0 1.1430 1.4636 -0.1784 H 0 0 0 0 0 0 -2.3038 3.0697 1.2358 H 0 0 0 0 0 0 -2.7388 1.3601 1.0693 H 0 0 0 0 0 0 -0.3437 -0.1655 2.1205 H 0 0 0 0 0 0 -1.0267 3.2365 3.3778 H 0 0 0 0 0 0 -1.4629 3.6859 5.7477 H 0 0 0 0 0 0 -0.9768 -0.5049 6.6514 H 0 0 0 0 0 0 -0.5372 -0.9710 4.2667 H 0 0 0 0 0 0 -1.6530 2.7650 7.8869 H 0 0 0 0 0 0 1 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 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 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 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00009661 > 10_R_13_9_12_11 > 9.92076 > 5.34421e-05 > 1 > 10_R_13_9_12_11 > 10_R_13_9_12_11 > ZINC00009661-56 $$$$ ZINC00009687 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.3349 2.3363 -0.3798 C 0 0 0 0 0 0 2.5382 1.3691 -0.1625 C 0 0 0 0 0 0 1.9613 0.0144 -0.6603 C 0 0 0 0 0 0 3.7421 1.8007 -1.0571 C 0 0 0 0 0 0 3.9761 3.1795 -1.3076 C 0 0 0 0 0 0 5.0586 3.6178 -2.0923 C 0 0 0 0 0 0 5.9479 2.6873 -2.6485 C 0 0 0 0 0 0 5.7472 1.3169 -2.4135 C 0 0 0 0 0 0 4.6642 0.8738 -1.6291 C 0 0 0 0 0 0 4.5617 -0.4602 -1.4296 F 0 0 0 0 0 0 6.9974 3.1248 -3.4030 O 0 0 0 0 0 0 2.9598 1.2874 1.3788 C 0 0 0 0 0 0 2.9791 2.7114 2.0114 C 0 0 0 0 0 0 1.8915 0.5558 2.2421 C 0 0 0 0 0 0 4.3723 0.6474 1.5533 C 0 0 0 0 0 0 5.5354 1.4664 1.5700 C 0 0 0 0 0 0 6.8255 0.9210 1.7029 C 0 0 0 0 0 0 6.9942 -0.4658 1.8226 C 0 0 0 0 0 0 5.8645 -1.3010 1.8074 C 0 0 0 0 0 0 4.5711 -0.7589 1.6726 C 0 0 0 0 0 0 3.5408 -1.6351 1.6549 F 0 0 0 0 0 0 8.2502 -0.9851 1.9468 O 0 0 0 0 0 0 1.0551 2.3761 -1.4334 H 0 0 0 0 0 0 0.4506 2.0090 0.1667 H 0 0 0 0 0 0 1.5129 3.3624 -0.0677 H 0 0 0 0 0 0 2.5870 -0.8382 -0.4115 H 0 0 0 0 0 0 0.9844 -0.2043 -0.2295 H 0 0 0 0 0 0 1.8255 0.0161 -1.7423 H 0 0 0 0 0 0 3.3399 3.9439 -0.8950 H 0 0 0 0 0 0 5.2096 4.6742 -2.2633 H 0 0 0 0 0 0 6.4236 0.5821 -2.8222 H 0 0 0 0 0 0 7.5584 2.4337 -3.7203 H 0 0 0 0 0 0 1.9806 3.1354 2.1166 H 0 0 0 0 0 0 3.4013 2.6888 3.0170 H 0 0 0 0 0 0 3.5535 3.4302 1.4305 H 0 0 0 0 0 0 1.6609 -0.4551 1.9178 H 0 0 0 0 0 0 2.2117 0.4871 3.2822 H 0 0 0 0 0 0 0.9385 1.0839 2.2392 H 0 0 0 0 0 0 5.4743 2.5357 1.4540 H 0 0 0 0 0 0 7.6888 1.5710 1.7042 H 0 0 0 0 0 0 5.9692 -2.3717 1.8918 H 0 0 0 0 0 0 8.2709 -1.9274 2.0119 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 12 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 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 M END > ZINC00009687 > 25.105 > 0.000153036 > 1 > ZINC00009687-57 $$$$ ZINC00010950 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9373 10.1240 -1.9895 C 0 0 0 0 0 0 -4.2659 8.6902 -1.7358 C 0 0 0 0 0 0 -3.7909 7.8051 -0.7907 C 0 0 0 0 0 0 -4.4020 6.5633 -0.9620 N 0 0 0 0 0 0 -5.2265 6.7330 -1.9855 C 0 0 0 0 0 0 -5.1867 7.9711 -2.4828 N 0 0 0 0 0 0 -5.7360 8.3068 -3.2598 H 0 0 0 0 0 0 -2.7706 8.0281 0.2842 C 0 0 0 0 0 0 -1.4521 7.2806 -0.0251 C 0 0 1 0 0 0 -1.4097 7.1287 -1.1042 H 0 0 0 0 0 0 -0.2009 8.0815 0.3646 C 0 0 0 0 0 0 1.0805 7.4003 -0.1401 C 0 0 0 0 0 0 1.0655 5.8743 -0.0666 C 0 0 0 0 0 0 2.2742 5.2108 -0.3495 C 0 0 0 0 0 0 2.3426 3.8114 -0.3182 C 0 0 0 0 0 0 1.1963 3.0545 -0.0197 C 0 0 0 0 0 0 1.3026 1.6477 -0.0142 C 0 0 0 0 0 0 0.1788 0.8509 0.2609 C 0 0 0 0 0 0 -1.0569 1.4634 0.5246 C 0 0 0 0 0 0 -1.1663 2.8668 0.5223 C 0 0 0 0 0 0 -0.0420 3.6967 0.2636 C 0 0 0 0 0 0 -0.1076 5.1272 0.2529 C 0 0 0 0 0 0 -1.3435 5.8920 0.6227 C 0 0 0 0 0 0 -2.1763 5.5170 1.4490 O 0 0 0 0 0 0 -2.8586 10.2653 -2.0609 H 0 0 0 0 0 0 -4.3832 10.4785 -2.9190 H 0 0 0 0 0 0 -4.3053 10.7522 -1.1779 H 0 0 0 0 0 0 -5.8606 5.9491 -2.3744 H 0 0 0 0 0 0 -3.1823 7.7513 1.2553 H 0 0 0 0 0 0 -2.5738 9.0962 0.3679 H 0 0 0 0 0 0 -0.1612 8.1632 1.4526 H 0 0 0 0 0 0 -0.2467 9.1016 -0.0173 H 0 0 0 0 0 0 1.9433 7.7854 0.4055 H 0 0 0 0 0 0 1.2351 7.6679 -1.1865 H 0 0 0 0 0 0 3.1621 5.7769 -0.5920 H 0 0 0 0 0 0 3.2801 3.3205 -0.5348 H 0 0 0 0 0 0 2.2488 1.1715 -0.2255 H 0 0 0 0 0 0 0.2628 -0.2260 0.2630 H 0 0 0 0 0 0 -1.9285 0.8583 0.7279 H 0 0 0 0 0 0 -2.1459 3.2745 0.7155 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 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00010950 > 9_R_23_8_11_10 > 21.4634 > 0.00011314 > 1 > 9_R_23_8_11_10 > 9_R_23_8_11_10 > ZINC00010950-58 $$$$ ZINC00011293 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.3728 2.4826 1.4220 C 0 0 0 0 0 0 2.0906 2.2515 0.6937 C 0 0 0 0 0 0 1.6518 1.1742 -0.0466 C 0 0 0 0 0 0 0.3714 1.4290 -0.5385 N 0 0 0 0 0 0 0.0730 2.6365 -0.0788 C 0 0 0 0 0 0 1.0529 3.1702 0.6542 N 0 0 0 0 0 0 1.0248 4.0759 1.0986 H 0 0 0 0 0 0 2.3503 -0.1155 -0.3499 C 0 0 0 0 0 0 2.7748 -0.2370 -1.8308 C 0 0 1 0 0 0 1.8572 -0.2317 -2.4197 H 0 0 0 0 0 0 3.6385 0.9613 -2.3218 C 0 0 0 0 0 0 4.0537 0.8464 -3.8003 C 0 0 0 0 0 0 4.4580 -0.5511 -4.1207 C 0 0 0 0 0 0 4.1900 -1.6686 -3.3730 C 0 0 0 0 0 0 4.7949 -2.7818 -4.0580 C 0 0 0 0 0 0 4.9005 -4.1737 -3.8190 C 0 0 0 0 0 0 5.5782 -5.0223 -4.7203 C 0 0 0 0 0 0 6.1679 -4.4948 -5.8866 C 0 0 0 0 0 0 6.0808 -3.1166 -6.1516 C 0 0 0 0 0 0 5.4043 -2.2799 -5.2468 C 0 0 0 0 0 0 5.1703 -0.9191 -5.2490 N 0 0 0 0 0 0 5.4860 -0.2888 -5.9719 H 0 0 0 0 0 0 6.6446 -2.5954 -7.2681 F 0 0 0 0 0 0 3.4447 -1.5999 -2.1227 C 0 0 0 0 0 0 3.3138 -2.5400 -1.3389 O 0 0 0 0 0 0 3.4451 1.8274 2.2905 H 0 0 0 0 0 0 4.2260 2.2763 0.7752 H 0 0 0 0 0 0 3.4569 3.5128 1.7685 H 0 0 0 0 0 0 -0.8656 3.1335 -0.2787 H 0 0 0 0 0 0 3.2258 -0.2246 0.2911 H 0 0 0 0 0 0 1.6906 -0.9440 -0.0878 H 0 0 0 0 0 0 3.1195 1.9082 -2.1717 H 0 0 0 0 0 0 4.5381 1.0070 -1.7065 H 0 0 0 0 0 0 3.2127 1.1287 -4.4355 H 0 0 0 0 0 0 4.8617 1.5452 -4.0207 H 0 0 0 0 0 0 4.4494 -4.5848 -2.9261 H 0 0 0 0 0 0 5.6451 -6.0819 -4.5160 H 0 0 0 0 0 0 6.6871 -5.1415 -6.5790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 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 24 1 0 0 0 9 11 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 21 1 0 0 0 13 14 2 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 M END > ZINC00011293 > 9_R_24_8_11_10 > 8.92551 > 9.184e-05 > 1 > 9_R_24_8_11_10 > 9_R_24_8_11_10 > ZINC00011293-59 $$$$ ZINC00011761 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.1140 1.3912 2.3113 C 0 0 0 0 0 0 1.1376 1.5111 1.1205 C 0 0 1 0 0 0 1.4949 0.8185 0.3573 H 0 0 0 0 0 0 -0.2864 1.0681 1.5461 C 0 0 0 0 0 0 -1.3467 1.4694 0.5171 C 0 0 0 0 0 0 -2.3855 0.8302 0.3919 O 0 0 0 0 0 0 -1.0778 2.5688 -0.2090 N 0 0 0 0 0 0 0.0578 3.3440 -0.1278 N 0 0 0 0 0 0 1.1071 2.9034 0.4872 C 0 0 0 0 0 0 2.2865 3.7764 0.6060 C 0 0 0 0 0 0 2.1590 5.0154 1.2665 C 0 0 0 0 0 0 3.2870 5.8533 1.3728 C 0 0 0 0 0 0 4.5186 5.4522 0.8139 C 0 0 0 0 0 0 4.6327 4.2127 0.1501 C 0 0 0 0 0 0 3.5106 3.3677 0.0374 C 0 0 0 0 0 0 5.9285 6.4997 0.9602 S 0 0 0 0 0 0 5.8169 7.4752 -0.5057 C 0 0 0 0 0 0 4.8743 7.3531 -1.4342 N 0 0 0 0 0 0 5.1791 8.3115 -2.3934 C 0 0 0 0 0 0 6.3101 8.9898 -2.0099 C 0 0 0 0 0 0 6.7076 8.4413 -0.7966 N 0 0 0 0 0 0 7.8572 8.8405 -0.0088 C 0 0 0 0 0 0 1.8858 2.1196 3.0907 H 0 0 0 0 0 0 2.0524 0.4006 2.7627 H 0 0 0 0 0 0 3.1527 1.5334 2.0138 H 0 0 0 0 0 0 -0.3243 -0.0098 1.7051 H 0 0 0 0 0 0 -0.5634 1.5384 2.4899 H 0 0 0 0 0 0 -1.7845 2.9008 -0.8488 H 0 0 0 0 0 0 1.2110 5.3230 1.6842 H 0 0 0 0 0 0 3.2066 6.8063 1.8742 H 0 0 0 0 0 0 5.5779 3.9169 -0.2803 H 0 0 0 0 0 0 3.5930 2.4236 -0.4811 H 0 0 0 0 0 0 4.5669 8.4365 -3.2752 H 0 0 0 0 0 0 6.8453 9.7947 -2.4916 H 0 0 0 0 0 0 8.5316 7.9921 0.1115 H 0 0 0 0 0 0 8.3918 9.6526 -0.5013 H 0 0 0 0 0 0 7.5285 9.1762 0.9752 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00011761 > 2_S_9_4_1_3 > 16.8039 > 6.10618e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00011761-60 $$$$ ZINC00011780 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.3550 0.2428 -5.1577 C 0 0 0 0 0 0 0.1645 1.6367 -4.7586 C 0 0 1 0 0 0 1.2104 1.5219 -4.4738 H 0 0 0 0 0 0 0.1279 2.6115 -5.9348 C 0 0 0 0 0 0 1.3181 3.2420 -6.3577 C 0 0 0 0 0 0 1.3050 4.1335 -7.4479 C 0 0 0 0 0 0 0.1018 4.4016 -8.1292 C 0 0 0 0 0 0 -1.0943 3.7733 -7.7136 C 0 0 0 0 0 0 -1.0767 2.8827 -6.6235 C 0 0 0 0 0 0 -2.5878 4.0901 -8.5266 Cl 0 0 0 0 0 0 0.0996 5.2521 -9.1674 N 0 0 0 0 0 0 -0.5484 2.1614 -3.4988 C 0 0 0 0 0 0 -1.2502 3.1735 -3.5040 O 0 0 0 0 0 0 -0.3178 1.3839 -2.4235 O 0 0 0 0 0 0 -0.8963 1.7051 -1.1664 C 0 0 0 0 0 0 0.0629 1.2350 -0.0593 C 0 0 0 0 0 0 -0.5358 1.4774 1.3362 C 0 0 0 0 0 0 -1.9109 0.8038 1.4777 C 0 0 0 0 0 0 -2.8716 1.2622 0.3678 C 0 0 0 0 0 0 -2.2701 1.0209 -1.0265 C 0 0 0 0 0 0 0.2100 -0.1530 -6.0016 H 0 0 0 0 0 0 -0.2571 -0.4696 -4.3379 H 0 0 0 0 0 0 -1.4065 0.2707 -5.4440 H 0 0 0 0 0 0 2.2506 3.0461 -5.8486 H 0 0 0 0 0 0 2.2268 4.6035 -7.7575 H 0 0 0 0 0 0 -2.0002 2.4187 -6.3114 H 0 0 0 0 0 0 0.8479 5.9187 -9.2782 H 0 0 0 0 0 0 -0.8011 5.5409 -9.5267 H 0 0 0 0 0 0 -1.0198 2.7856 -1.0711 H 0 0 0 0 0 0 0.2780 0.1729 -0.1844 H 0 0 0 0 0 0 1.0164 1.7566 -0.1489 H 0 0 0 0 0 0 0.1434 1.1028 2.1029 H 0 0 0 0 0 0 -0.6342 2.5501 1.5093 H 0 0 0 0 0 0 -2.3375 1.0300 2.4559 H 0 0 0 0 0 0 -1.7946 -0.2803 1.4374 H 0 0 0 0 0 0 -3.0924 2.3237 0.4895 H 0 0 0 0 0 0 -3.8236 0.7377 0.4581 H 0 0 0 0 0 0 -2.9527 1.3954 -1.7904 H 0 0 0 0 0 0 -2.1679 -0.0509 -1.2005 H 0 0 0 0 0 0 1 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 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00011780 > 2_S_12_4_1_3 > 16.7493 > 6.99313e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC00011780-61 $$$$ ZINC00011787 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.7821 2.8076 2.0934 C 0 0 0 0 0 0 -5.5882 3.5449 0.7523 C 0 0 1 0 0 0 -5.5086 4.6026 0.9947 H 0 0 0 0 0 0 -4.3169 3.1034 0.0248 C 0 0 0 0 0 0 -4.0962 1.7302 -0.2335 C 0 0 0 0 0 0 -2.9458 1.3021 -0.9219 C 0 0 0 0 0 0 -1.9972 2.2434 -1.3612 C 0 0 0 0 0 0 -2.2063 3.6128 -1.1087 C 0 0 0 0 0 0 -3.3577 4.0468 -0.4212 C 0 0 0 0 0 0 -3.5626 5.7428 -0.1548 Cl 0 0 0 0 0 0 -0.9031 1.8345 -2.0193 N 0 0 0 0 0 0 -6.8100 3.4197 -0.1706 C 0 0 0 0 0 0 -7.6733 2.5613 0.0124 O 0 0 0 0 0 0 -6.9197 4.4134 -1.3308 C 0 0 0 0 0 0 -7.2060 3.7616 -2.7012 C 0 0 0 0 0 0 -6.0477 2.8599 -3.1881 C 0 0 0 0 0 0 -6.3345 2.2565 -4.5722 C 0 0 0 0 0 0 -6.6419 3.3491 -5.6062 C 0 0 0 0 0 0 -7.8028 4.2372 -5.1356 C 0 0 0 0 0 0 -7.5111 4.8460 -3.7549 C 0 0 0 0 0 0 -6.6658 3.1765 2.6152 H 0 0 0 0 0 0 -5.9130 1.7337 1.9595 H 0 0 0 0 0 0 -4.9254 2.9613 2.7494 H 0 0 0 0 0 0 -4.8197 0.9925 0.0821 H 0 0 0 0 0 0 -2.8051 0.2476 -1.1107 H 0 0 0 0 0 0 -1.4880 4.3468 -1.4423 H 0 0 0 0 0 0 -0.7203 0.8556 -2.1891 H 0 0 0 0 0 0 -0.1897 2.4814 -2.3243 H 0 0 0 0 0 0 -7.7235 5.1058 -1.0819 H 0 0 0 0 0 0 -6.0079 5.0066 -1.3860 H 0 0 0 0 0 0 -8.0974 3.1389 -2.5999 H 0 0 0 0 0 0 -5.1200 3.4332 -3.2256 H 0 0 0 0 0 0 -5.8768 2.0455 -2.4838 H 0 0 0 0 0 0 -7.1796 1.5701 -4.5024 H 0 0 0 0 0 0 -5.4817 1.6617 -4.9013 H 0 0 0 0 0 0 -6.8853 2.8950 -6.5675 H 0 0 0 0 0 0 -5.7534 3.9607 -5.7696 H 0 0 0 0 0 0 -8.7202 3.6486 -5.0901 H 0 0 0 0 0 0 -7.9819 5.0309 -5.8619 H 0 0 0 0 0 0 -8.3653 5.4454 -3.4369 H 0 0 0 0 0 0 -6.6667 5.5326 -3.8336 H 0 0 0 0 0 0 1 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 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC00011787 > 2_S_12_4_1_3 > 15.4777 > 0.000123011 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC00011787-62 $$$$ ZINC00011877 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.4327 1.0792 -0.0145 C 0 0 0 0 0 0 -0.9341 1.4127 1.3890 C 0 0 0 0 0 0 -0.1177 1.1257 2.5158 C 0 0 0 0 0 0 -0.5621 1.4377 3.8247 C 0 0 0 0 0 0 -1.8391 2.0226 3.9954 C 0 0 0 0 0 0 -2.6552 2.2902 2.8852 C 0 0 0 0 0 0 -2.2159 1.9856 1.5835 C 0 0 0 0 0 0 -3.0166 2.2667 0.5380 N 0 0 0 0 0 0 -4.3245 2.0736 0.2836 C 0 0 0 0 0 0 -5.0770 1.1156 1.0187 C 0 0 0 0 0 0 -6.4484 0.9029 0.7497 C 0 0 0 0 0 0 -7.0197 1.6754 -0.2714 C 0 0 0 0 0 0 -6.3055 2.6036 -0.9973 C 0 0 0 0 0 0 -4.9418 2.8280 -0.7446 C 0 0 0 0 0 0 -7.1284 3.1908 -1.9164 O 0 0 0 0 0 0 -8.3819 2.6479 -1.7939 C 0 0 0 0 0 0 -9.3644 2.9452 -2.4646 O 0 0 0 0 0 0 -8.3089 1.7105 -0.7746 N 0 0 0 0 0 0 -9.1011 1.1623 -0.4805 H 0 0 0 0 0 0 0.2839 1.1555 4.8777 O 0 0 0 0 0 0 -0.1404 1.4710 6.1957 C 0 0 0 0 0 0 1.2511 0.4814 2.3260 C 0 0 0 0 0 0 -0.5113 0.0061 -0.1883 H 0 0 0 0 0 0 0.6096 1.3731 -0.1350 H 0 0 0 0 0 0 -0.9880 1.5828 -0.8035 H 0 0 0 0 0 0 -2.2214 2.2798 4.9701 H 0 0 0 0 0 0 -3.6240 2.7420 3.0389 H 0 0 0 0 0 0 -2.4991 2.6255 -0.2501 H 0 0 0 0 0 0 -4.6003 0.5309 1.7922 H 0 0 0 0 0 0 -7.0226 0.1764 1.3052 H 0 0 0 0 0 0 -4.3965 3.5617 -1.3189 H 0 0 0 0 0 0 -0.3180 2.5409 6.3124 H 0 0 0 0 0 0 -1.0423 0.9207 6.4670 H 0 0 0 0 0 0 0.6411 1.1889 6.9011 H 0 0 0 0 0 0 1.9657 1.2206 1.9647 H 0 0 0 0 0 0 1.6465 0.0599 3.2495 H 0 0 0 0 0 0 1.2026 -0.3368 1.6081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00011877 > -0.867785 > 8.57988e-05 > 1 > ZINC00011877-63 $$$$ ZINC00012150 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.9624 2.2206 6.4400 C 0 0 0 0 0 0 -2.9620 2.0064 5.3247 C 0 0 0 0 0 0 -4.2349 2.5953 5.3560 C 0 0 0 0 0 0 -5.0709 2.3171 4.2678 C 0 0 0 0 0 0 -6.3213 2.8483 4.2196 O 0 0 0 0 0 0 -4.6759 1.5358 3.2595 N 0 0 0 0 0 0 -6.5281 3.3697 4.9748 H 0 0 0 0 0 0 -3.4526 1.0343 3.3353 C 0 0 0 0 0 0 -2.5709 1.2214 4.3116 N 0 0 0 0 0 0 -2.9694 -0.0153 1.9818 S 0 0 0 0 0 0 -1.1595 -0.0130 2.1508 C 0 0 0 0 0 0 -0.5156 -0.7550 0.9863 C 0 0 0 0 0 0 -0.5527 -2.1665 1.0066 C 0 0 0 0 0 0 0.0707 -2.9184 -0.0056 C 0 0 0 0 0 0 0.7435 -2.2597 -1.0490 C 0 0 0 0 0 0 0.7810 -0.8533 -1.0824 C 0 0 0 0 0 0 0.1478 -0.0849 -0.0790 C 0 0 0 0 0 0 0.1862 1.2649 -0.1719 N 0 0 0 0 0 0 1.4076 1.9807 -0.5171 C 0 0 0 0 0 0 -1.0369 2.0500 -0.2970 C 0 0 0 0 0 0 -2.1022 1.4697 7.2174 H 0 0 0 0 0 0 -0.9412 2.1399 6.0657 H 0 0 0 0 0 0 -2.0821 3.2082 6.8850 H 0 0 0 0 0 0 -4.5393 3.2236 6.1792 H 0 0 0 0 0 0 -0.8901 -0.5074 3.0841 H 0 0 0 0 0 0 -0.7906 1.0085 2.2315 H 0 0 0 0 0 0 -1.0630 -2.6770 1.8104 H 0 0 0 0 0 0 0.0341 -3.9980 0.0208 H 0 0 0 0 0 0 1.2238 -2.8305 -1.8298 H 0 0 0 0 0 0 1.2852 -0.3649 -1.9024 H 0 0 0 0 0 0 1.4911 2.1030 -1.5976 H 0 0 0 0 0 0 1.4181 2.9704 -0.0589 H 0 0 0 0 0 0 2.2879 1.4416 -0.1638 H 0 0 0 0 0 0 -1.9101 1.4068 -0.4180 H 0 0 0 0 0 0 -1.1911 2.6705 0.5861 H 0 0 0 0 0 0 -0.9917 2.7050 -1.1679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00012150 > -108.788 > 8.58738e-05 > 1 > ZINC00012150-64 $$$$ ZINC00012482 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.7697 -3.7714 1.9230 C 0 0 0 0 0 0 -4.8233 -3.1048 0.5341 C 0 0 0 0 0 0 -6.0804 -2.2090 0.4923 C 0 0 0 0 0 0 -4.9847 -4.1899 -0.5486 C 0 0 0 0 0 0 -3.5201 -2.3227 0.2878 C 0 0 0 0 0 0 -2.2836 -3.0096 0.3018 C 0 0 0 0 0 0 -1.0715 -2.3288 0.0787 C 0 0 0 0 0 0 -1.0640 -0.9385 -0.1531 C 0 0 0 0 0 0 -2.2952 -0.2459 -0.1876 C 0 0 0 0 0 0 -3.5072 -0.9291 0.0348 C 0 0 0 0 0 0 0.2365 -0.2286 -0.3984 C 0 0 0 0 0 0 1.1662 -0.8040 -0.9613 O 0 0 0 0 0 0 0.2979 1.0082 0.1234 N 0 0 0 0 0 0 1.3474 1.9648 0.0676 C 0 0 0 0 0 0 1.2835 3.0478 0.9705 C 0 0 0 0 0 0 2.2783 4.0440 0.9632 C 0 0 0 0 0 0 3.3436 3.9706 0.0485 C 0 0 0 0 0 0 3.4124 2.9007 -0.8638 C 0 0 0 0 0 0 2.4177 1.9038 -0.8582 C 0 0 0 0 0 0 4.3001 4.9410 0.0520 O 0 0 0 0 0 0 -4.6350 -3.0283 2.7099 H 0 0 0 0 0 0 -5.6892 -4.3159 2.1401 H 0 0 0 0 0 0 -3.9500 -4.4848 2.0060 H 0 0 0 0 0 0 -6.2017 -1.7296 -0.4798 H 0 0 0 0 0 0 -6.9858 -2.7892 0.6738 H 0 0 0 0 0 0 -6.0453 -1.4293 1.2542 H 0 0 0 0 0 0 -4.1697 -4.9133 -0.5310 H 0 0 0 0 0 0 -5.9112 -4.7497 -0.4182 H 0 0 0 0 0 0 -5.0055 -3.7486 -1.5458 H 0 0 0 0 0 0 -2.2527 -4.0740 0.4807 H 0 0 0 0 0 0 -0.1395 -2.8772 0.0868 H 0 0 0 0 0 0 -2.3261 0.8129 -0.4003 H 0 0 0 0 0 0 -4.4199 -0.3553 -0.0025 H 0 0 0 0 0 0 -0.5120 1.2648 0.6630 H 0 0 0 0 0 0 0.4758 3.1248 1.6833 H 0 0 0 0 0 0 2.2251 4.8667 1.6614 H 0 0 0 0 0 0 4.2208 2.8317 -1.5763 H 0 0 0 0 0 0 2.4959 1.1044 -1.5798 H 0 0 0 0 0 0 4.9852 4.8014 -0.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00012482 > -0.884945 > 9.45352e-05 > 1 > ZINC00012482-65 $$$$ ZINC00012591 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.8973 2.1673 -2.4977 C 0 0 0 0 0 0 4.3428 1.5428 -1.1857 C 0 0 0 0 0 0 4.9447 0.2666 -1.1932 C 0 0 0 0 0 0 5.3626 -0.3288 0.0133 C 0 0 0 0 0 0 5.1830 0.3488 1.2321 C 0 0 0 0 0 0 4.5837 1.6215 1.2468 C 0 0 0 0 0 0 4.1555 2.2196 0.0446 C 0 0 0 0 0 0 3.5914 3.4404 0.0872 N 0 0 0 0 0 0 4.4687 4.6153 0.1792 C 0 0 0 0 0 0 3.5835 5.8681 0.0335 C 0 0 0 0 0 0 2.2278 5.2474 -0.0246 C 0 0 0 0 0 0 2.3039 3.8610 0.0196 C 0 0 0 0 0 0 1.0833 3.1415 -0.0096 C 0 0 0 0 0 0 0.9979 1.7307 0.0502 C 0 0 0 0 0 0 -0.2555 1.0921 0.0121 C 0 0 0 0 0 0 -1.4303 1.8587 -0.0836 C 0 0 0 0 0 0 -1.3498 3.2632 -0.1377 C 0 0 0 0 0 0 -0.1062 3.9266 -0.1000 C 0 0 0 0 0 0 -0.0672 5.2868 -0.1496 N 0 0 0 0 0 0 1.0893 5.9613 -0.1086 N 0 0 0 0 0 0 5.9430 -1.5616 0.0114 O 0 0 0 0 0 0 4.3402 3.1561 -2.6172 H 0 0 0 0 0 0 4.1899 1.5603 -3.3541 H 0 0 0 0 0 0 2.8126 2.2760 -2.5125 H 0 0 0 0 0 0 5.0831 -0.2520 -2.1300 H 0 0 0 0 0 0 5.5045 -0.1071 2.1569 H 0 0 0 0 0 0 4.4460 2.1353 2.1865 H 0 0 0 0 0 0 5.2368 4.5863 -0.5950 H 0 0 0 0 0 0 4.9737 4.6161 1.1462 H 0 0 0 0 0 0 3.7876 6.4130 -0.8880 H 0 0 0 0 0 0 3.6695 6.5426 0.8852 H 0 0 0 0 0 0 1.8819 1.1204 0.1305 H 0 0 0 0 0 0 -0.3135 0.0138 0.0589 H 0 0 0 0 0 0 -2.3946 1.3724 -0.1121 H 0 0 0 0 0 0 -2.2546 3.8488 -0.2073 H 0 0 0 0 0 0 6.0328 -1.9408 -0.8489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 M END > ZINC00012591 > 31.1468 > 9.85258e-05 > 1 > ZINC00012591-66 $$$$ ZINC00012908 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.1237 -0.8203 6.6219 C 0 0 0 0 0 0 -4.4892 -0.7201 5.2772 C 0 0 0 0 0 0 -3.8365 -1.7233 4.6957 N 0 0 0 0 0 0 -4.9950 1.2665 4.8638 H 0 0 0 0 0 0 -3.4324 -1.1665 3.4943 C 0 0 0 0 0 0 -2.6924 -1.7177 2.4305 C 0 0 0 0 0 0 -2.3964 -0.9444 1.2875 C 0 0 0 0 0 0 -2.8414 0.3973 1.1820 C 0 0 0 0 0 0 -3.5806 0.9646 2.2444 C 0 0 0 0 0 0 -3.8666 0.1855 3.3788 C 0 0 0 0 0 0 -4.5441 0.4185 4.5633 N 0 0 0 0 0 0 -2.5198 1.2511 -0.0478 C 0 0 2 0 0 0 -3.2484 2.0631 -0.0539 H 0 0 0 0 0 0 -2.6806 0.5219 -1.4130 C 0 0 0 0 0 0 -4.0901 -0.0729 -1.5918 C 0 0 0 0 0 0 -2.3353 1.4264 -2.6117 C 0 0 0 0 0 0 -1.2132 1.8790 0.1020 N 0 0 0 0 0 0 -0.9323 3.2418 0.0758 C 0 0 0 0 0 0 0.4281 3.3713 0.2376 C 0 0 0 0 0 0 1.0030 2.1105 0.3616 N 0 0 0 0 0 0 -0.0270 1.2777 0.2784 C 0 0 0 0 0 0 -4.6800 -0.0948 7.3036 H 0 0 0 0 0 0 -6.1952 -0.6349 6.5489 H 0 0 0 0 0 0 -4.9739 -1.8183 7.0356 H 0 0 0 0 0 0 -2.3552 -2.7391 2.5103 H 0 0 0 0 0 0 -1.8221 -1.3980 0.4930 H 0 0 0 0 0 0 -3.9169 1.9881 2.1931 H 0 0 0 0 0 0 -1.9738 -0.3071 -1.4453 H 0 0 0 0 0 0 -4.8543 0.7044 -1.5660 H 0 0 0 0 0 0 -4.1802 -0.5953 -2.5445 H 0 0 0 0 0 0 -4.3282 -0.7935 -0.8090 H 0 0 0 0 0 0 -1.2991 1.7651 -2.5781 H 0 0 0 0 0 0 -2.4645 0.8958 -3.5555 H 0 0 0 0 0 0 -2.9726 2.3106 -2.6386 H 0 0 0 0 0 0 -1.6988 3.9902 -0.0555 H 0 0 0 0 0 0 1.0332 4.2662 0.2710 H 0 0 0 0 0 0 0.0868 0.2053 0.3401 H 0 0 0 0 0 0 1 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 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 25 1 0 0 0 7 8 1 0 0 0 7 26 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 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 21 37 1 0 0 0 M END > ZINC00012908 > 12_S_17_8_14_13 > 5.64469 > 6.59481e-05 > 1 > 12_S_17_8_14_13 > 12_S_17_8_14_13 > ZINC00012908-67 $$$$ ZINC00012908 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.0333 -0.7514 6.7218 C 0 0 0 0 0 0 -4.4517 -0.6456 5.3508 C 0 0 0 0 0 0 -3.8047 -1.6350 4.6713 N 0 0 0 0 0 0 -3.6468 -2.5670 5.0366 H 0 0 0 0 0 0 -3.3985 -1.1597 3.4261 C 0 0 0 0 0 0 -2.7086 -1.7711 2.3860 C 0 0 0 0 0 0 -2.4482 -0.9784 1.2472 C 0 0 0 0 0 0 -2.8758 0.3700 1.1570 C 0 0 0 0 0 0 -3.5785 0.9691 2.2302 C 0 0 0 0 0 0 -3.8231 0.1811 3.3501 C 0 0 0 0 0 0 -2.5499 1.2238 -0.0751 C 0 0 2 0 0 0 -3.2974 2.0184 -0.1061 H 0 0 0 0 0 0 -2.6524 0.4948 -1.4465 C 0 0 0 0 0 0 -4.0391 -0.1381 -1.6700 C 0 0 0 0 0 0 -2.3033 1.4187 -2.6293 C 0 0 0 0 0 0 -1.2649 1.8817 0.1172 N 0 0 0 0 0 0 -1.0225 3.2515 0.1695 C 0 0 0 0 0 0 0.3289 3.4090 0.3782 C 0 0 0 0 0 0 0.9316 2.1578 0.4606 N 0 0 0 0 0 0 -0.0654 1.3044 0.2844 C 0 0 0 0 0 0 -4.3430 -0.3403 7.4597 H 0 0 0 0 0 0 -5.9738 -0.2025 6.7846 H 0 0 0 0 0 0 -5.2321 -1.7924 6.9794 H 0 0 0 0 0 0 -2.3703 -2.7977 2.4290 H 0 0 0 0 0 0 -1.9000 -1.4265 0.4288 H 0 0 0 0 0 0 -3.8884 2.0033 2.1734 H 0 0 0 0 0 0 -1.9185 -0.3105 -1.4720 H 0 0 0 0 0 0 -4.8250 0.6182 -1.6697 H 0 0 0 0 0 0 -4.0840 -0.6536 -2.6304 H 0 0 0 0 0 0 -4.2867 -0.8727 -0.9043 H 0 0 0 0 0 0 -1.2806 1.7931 -2.5668 H 0 0 0 0 0 0 -2.3867 0.8913 -3.5805 H 0 0 0 0 0 0 -2.9686 2.2816 -2.6732 H 0 0 0 0 0 0 -1.7996 3.9921 0.0498 H 0 0 0 0 0 0 0.9092 4.3164 0.4734 H 0 0 0 0 0 0 0.0834 0.2345 0.2864 H 0 0 0 0 0 0 -4.4658 0.4615 4.5548 N 0 3 0 0 0 0 -4.8807 1.3470 4.8206 H 0 0 0 0 0 0 1 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 37 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 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 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 1 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 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00012908 > 11_S_16_8_13_12 > 44.7758 > 0.000117124 > 1 > 11_S_16_8_13_12 > 11_S_16_8_13_12 > ZINC00012908-68 $$$$ ZINC00012908 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.0019 -0.8322 6.6497 C 0 0 0 0 0 0 -4.4042 -0.7306 5.2878 C 0 0 0 0 0 0 -3.8145 -1.7479 4.6650 N 0 0 0 0 0 0 -4.8549 1.2739 4.9309 H 0 0 0 0 0 0 -3.4449 -1.1930 3.4558 C 0 0 0 0 0 0 -2.7884 -1.7634 2.3482 C 0 0 0 0 0 0 -2.5084 -0.9917 1.2015 C 0 0 0 0 0 0 -2.8672 0.3797 1.1436 C 0 0 0 0 0 0 -3.5242 0.9670 2.2501 C 0 0 0 0 0 0 -3.8102 0.1816 3.3821 C 0 0 0 0 0 0 -4.4287 0.4242 4.5967 N 0 0 0 0 0 0 -2.5369 1.2450 -0.0771 C 0 0 2 0 0 0 -3.2644 2.0590 -0.0755 H 0 0 0 0 0 0 -2.6861 0.5328 -1.4540 C 0 0 0 0 0 0 -4.1041 -0.0339 -1.6588 C 0 0 0 0 0 0 -2.3119 1.4350 -2.6461 C 0 0 0 0 0 0 -1.2187 1.8900 0.0989 N 0 0 0 0 0 0 -0.8951 3.1998 -0.1636 C 0 0 0 0 0 0 0.4364 3.3476 0.1349 C 0 0 0 0 0 0 -0.1311 1.2364 0.5373 C 0 0 0 0 0 0 -4.5175 -0.1321 7.3304 H 0 0 0 0 0 0 -6.0692 -0.6137 6.6120 H 0 0 0 0 0 0 -4.8723 -1.8408 7.0446 H 0 0 0 0 0 0 -2.5282 -2.8107 2.3958 H 0 0 0 0 0 0 -2.0285 -1.4855 0.3686 H 0 0 0 0 0 0 -3.8250 2.0036 2.2390 H 0 0 0 0 0 0 -1.9951 -0.3093 -1.4890 H 0 0 0 0 0 0 -4.8561 0.7560 -1.6473 H 0 0 0 0 0 0 -4.1893 -0.5527 -2.6145 H 0 0 0 0 0 0 -4.3757 -0.7530 -0.8853 H 0 0 0 0 0 0 -1.2659 1.7396 -2.6221 H 0 0 0 0 0 0 -2.4606 0.9109 -3.5917 H 0 0 0 0 0 0 -2.9281 2.3345 -2.6762 H 0 0 0 0 0 0 -1.6205 3.9133 -0.5367 H 0 0 0 0 0 0 1.0844 4.2145 0.0732 H 0 0 0 0 0 0 -0.0871 0.1988 0.8287 H 0 0 0 0 0 0 0.8744 2.1214 0.5653 N 0 3 0 0 0 0 1.8211 1.9121 0.8684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 37 1 0 0 0 20 36 1 0 0 0 20 37 2 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00012908 > 12_S_17_8_14_13 > 37.3154 > 3.61546e-05 > 1 > 12_S_17_8_14_13 > 12_S_17_8_14_13 > ZINC00012908-69 $$$$ ZINC00012908 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.5419 -0.9191 6.4408 C 0 0 0 0 0 0 -4.7234 -0.7062 5.2098 C 0 0 0 0 0 0 -3.7183 -1.5112 4.7612 N 0 0 0 0 0 0 -3.4240 -2.3597 5.2335 H 0 0 0 0 0 0 -3.1971 -0.9953 3.5759 C 0 0 0 0 0 0 -2.1842 -1.4484 2.7374 C 0 0 0 0 0 0 -1.9207 -0.6799 1.5820 C 0 0 0 0 0 0 -2.6370 0.5076 1.2910 C 0 0 0 0 0 0 -3.6580 0.9565 2.1682 C 0 0 0 0 0 0 -3.9197 0.1812 3.2968 C 0 0 0 0 0 0 -2.3545 1.2887 -0.0007 C 0 0 2 0 0 0 -2.9955 2.1721 0.0278 H 0 0 0 0 0 0 -2.7695 0.5234 -1.2932 C 0 0 0 0 0 0 -4.2048 -0.0323 -1.2123 C 0 0 0 0 0 0 -2.6269 1.3848 -2.5646 C 0 0 0 0 0 0 -0.9733 1.8348 -0.0218 N 0 0 0 0 0 0 -0.5516 2.9973 0.5816 C 0 0 0 0 0 0 0.7909 3.1209 0.3240 C 0 0 0 0 0 0 0.0773 1.2349 -0.6124 C 0 0 0 0 0 0 -5.7894 0.0337 6.9107 H 0 0 0 0 0 0 -6.4718 -1.4342 6.1953 H 0 0 0 0 0 0 -4.9981 -1.5222 7.1692 H 0 0 0 0 0 0 -1.6330 -2.3589 2.9372 H 0 0 0 0 0 0 -1.1620 -1.0391 0.8999 H 0 0 0 0 0 0 -4.2370 1.8446 1.9517 H 0 0 0 0 0 0 -2.1237 -0.3472 -1.4106 H 0 0 0 0 0 0 -4.9364 0.7629 -1.0625 H 0 0 0 0 0 0 -4.4778 -0.5513 -2.1328 H 0 0 0 0 0 0 -4.3255 -0.7533 -0.4033 H 0 0 0 0 0 0 -1.6092 1.7337 -2.7344 H 0 0 0 0 0 0 -2.9149 0.8199 -3.4532 H 0 0 0 0 0 0 -3.2725 2.2637 -2.5248 H 0 0 0 0 0 0 -1.2189 3.6526 1.1298 H 0 0 0 0 0 0 1.5002 3.8932 0.6036 H 0 0 0 0 0 0 0.0684 0.3117 -1.1701 H 0 0 0 0 0 0 -4.8521 0.3244 4.3250 N 0 3 0 0 0 0 -5.5426 1.0609 4.4232 H 0 0 0 0 0 0 1.1442 2.0218 -0.4140 N 0 3 0 0 0 0 2.0798 1.8406 -0.7708 H 0 0 0 0 0 0 1 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 36 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 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 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 38 1 0 0 0 19 35 1 0 0 0 19 38 2 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 M CHG 2 36 1 38 1 M END > ZINC00012908 > 11_S_16_8_13_12 > 124.958 > 8.03756e-05 > 1 > 11_S_16_8_13_12 > 11_S_16_8_13_12 > ZINC00012908-70 $$$$ ZINC00013024 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.2882 9.6344 1.1828 C 0 0 0 0 0 0 -3.8980 8.2702 0.6988 C 0 0 0 0 0 0 -4.7467 7.2091 0.4823 C 0 0 0 0 0 0 -4.0854 6.0942 0.0453 O 0 0 0 0 0 0 -2.7479 6.4306 -0.0428 C 0 0 0 0 0 0 -2.5855 7.7809 0.3623 C 0 0 0 0 0 0 -1.2714 8.3102 0.3530 C 0 0 0 0 0 0 -0.1703 7.5165 -0.0510 C 0 0 0 0 0 0 -0.3745 6.1760 -0.4457 C 0 0 0 0 0 0 -1.6711 5.6180 -0.4391 C 0 0 0 0 0 0 -1.8950 4.2168 -0.8579 C 0 0 0 0 0 0 -2.5612 3.9402 -1.8548 O 0 0 0 0 0 0 -1.2759 3.1483 -0.0643 C 0 0 0 0 0 0 -1.1476 1.8210 -0.3875 C 0 0 0 0 0 0 -0.5051 1.0557 0.6314 C 0 0 0 0 0 0 -0.1596 1.8081 1.7242 C 0 0 0 0 0 0 -0.6235 3.4776 1.5271 S 0 0 0 0 0 0 1.2407 8.0798 -0.0567 C 0 0 0 0 0 0 1.9184 7.9636 1.2922 C 0 0 0 0 0 0 3.1861 7.5643 1.4769 C 0 0 0 0 0 0 -1.0852 9.6043 0.7494 O 0 0 0 0 0 0 -4.0233 10.4029 0.4557 H 0 0 0 0 0 0 -5.3633 9.7061 1.3524 H 0 0 0 0 0 0 -3.7947 9.8765 2.1247 H 0 0 0 0 0 0 -5.8160 7.0884 0.5918 H 0 0 0 0 0 0 0.4682 5.5693 -0.7485 H 0 0 0 0 0 0 -1.4925 1.3845 -1.3144 H 0 0 0 0 0 0 -0.3255 -0.0052 0.5274 H 0 0 0 0 0 0 0.3311 1.4879 2.6328 H 0 0 0 0 0 0 1.8387 7.5846 -0.8226 H 0 0 0 0 0 0 1.2054 9.1337 -0.3356 H 0 0 0 0 0 0 1.3171 8.2462 2.1452 H 0 0 0 0 0 0 3.8152 7.2849 0.6444 H 0 0 0 0 0 0 3.6122 7.5121 2.4682 H 0 0 0 0 0 0 -1.9089 10.0109 0.9746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00013024 > 27.6776 > 4.91661e-05 > 1 > ZINC00013024-71 $$$$ ZINC00013208 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.6674 -3.5540 1.8600 C 0 0 0 0 0 0 4.5836 -2.6954 0.6386 C 0 0 0 0 0 0 4.2142 -1.3704 0.5290 C 0 0 0 0 0 0 4.3320 -1.0776 -0.8192 N 0 0 0 0 0 0 4.7279 -2.1842 -1.4481 C 0 0 0 0 0 0 4.9016 -3.2072 -0.6208 N 0 0 0 0 0 0 4.1215 -0.1736 -1.2348 H 0 0 0 0 0 0 3.8024 -0.3664 1.5680 C 0 0 0 0 0 0 2.5820 0.3860 1.2737 N 0 0 0 0 0 0 2.3151 1.1581 0.2123 C 0 0 0 0 0 0 3.1482 1.4485 -0.6453 O 0 0 0 0 0 0 0.9301 1.6905 0.2002 C 0 0 0 0 0 0 -0.2210 1.0847 0.6318 C 0 0 0 0 0 0 -1.2953 1.9375 0.4106 N 0 0 0 0 0 0 -0.8398 3.1043 -0.1925 C 0 0 0 0 0 0 0.5724 2.9682 -0.3494 C 0 0 0 0 0 0 1.2628 4.0439 -0.9606 C 0 0 0 0 0 0 0.5828 5.2018 -1.3900 C 0 0 0 0 0 0 -0.8097 5.3118 -1.2183 C 0 0 0 0 0 0 -1.5235 4.2586 -0.6178 C 0 0 0 0 0 0 -2.6753 1.6472 0.7447 C 0 0 0 0 0 0 5.0317 -4.5529 1.6184 H 0 0 0 0 0 0 5.3480 -3.1258 2.5954 H 0 0 0 0 0 0 3.6905 -3.6652 2.3295 H 0 0 0 0 0 0 4.8898 -2.2429 -2.5150 H 0 0 0 0 0 0 4.6149 0.3469 1.7152 H 0 0 0 0 0 0 3.6663 -0.8672 2.5266 H 0 0 0 0 0 0 1.8293 0.2856 1.9336 H 0 0 0 0 0 0 -0.3633 0.1075 1.0704 H 0 0 0 0 0 0 2.3315 3.9684 -1.1016 H 0 0 0 0 0 0 1.1337 6.0076 -1.8552 H 0 0 0 0 0 0 -1.3279 6.2009 -1.5502 H 0 0 0 0 0 0 -2.5918 4.3318 -0.4864 H 0 0 0 0 0 0 -3.0518 2.4021 1.4357 H 0 0 0 0 0 0 -3.2817 1.6609 -0.1616 H 0 0 0 0 0 0 -2.7593 0.6657 1.2118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00013208 > -20.814 > 0.000115934 > 1 > ZINC00013208-72 $$$$ ZINC00013208 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.7335 -2.2316 2.3267 C 0 0 0 0 0 0 4.8478 -2.3890 1.1333 C 0 0 0 0 0 0 4.0915 -1.4703 0.4368 C 0 0 0 0 0 0 3.8301 -3.4729 -0.5259 C 0 0 0 0 0 0 4.6561 -3.6031 0.5165 N 0 0 0 0 0 0 5.0806 -4.4790 0.8077 H 0 0 0 0 0 0 3.9292 0.0217 0.6357 C 0 0 0 0 0 0 2.6477 0.6689 0.3218 N 0 0 0 0 0 0 1.7577 0.4721 -0.6600 C 0 0 0 0 0 0 1.8949 -0.3678 -1.5485 O 0 0 0 0 0 0 0.5307 1.2926 -0.5422 C 0 0 0 0 0 0 -0.7423 0.9214 -0.8792 C 0 0 0 0 0 0 -1.6090 1.9749 -0.6196 N 0 0 0 0 0 0 -0.8848 3.0608 -0.1436 C 0 0 0 0 0 0 0.4879 2.6653 -0.1097 C 0 0 0 0 0 0 1.4319 3.6398 0.3086 C 0 0 0 0 0 0 1.0247 4.9305 0.7013 C 0 0 0 0 0 0 -0.3367 5.2844 0.6793 C 0 0 0 0 0 0 -1.2932 4.3470 0.2514 C 0 0 0 0 0 0 -3.0433 1.9474 -0.8286 C 0 0 0 0 0 0 5.1409 -2.2414 3.2426 H 0 0 0 0 0 0 6.4666 -3.0376 2.3815 H 0 0 0 0 0 0 6.2760 -1.2866 2.2783 H 0 0 0 0 0 0 3.4943 -4.2496 -1.1960 H 0 0 0 0 0 0 4.6996 0.5212 0.0464 H 0 0 0 0 0 0 4.1593 0.2519 1.6767 H 0 0 0 0 0 0 2.3517 1.3720 0.9847 H 0 0 0 0 0 0 -1.0993 -0.0185 -1.2770 H 0 0 0 0 0 0 2.4865 3.4160 0.3134 H 0 0 0 0 0 0 1.7583 5.6623 1.0130 H 0 0 0 0 0 0 -0.6455 6.2776 0.9774 H 0 0 0 0 0 0 -2.3383 4.6164 0.2166 H 0 0 0 0 0 0 -3.5562 2.1460 0.1131 H 0 0 0 0 0 0 -3.3232 2.7134 -1.5529 H 0 0 0 0 0 0 -3.3590 0.9740 -1.2049 H 0 0 0 0 0 0 3.4989 -2.1814 -0.5726 N 0 3 0 0 0 0 2.8533 -1.7384 -1.2406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 36 2 0 0 0 5 6 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 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 28 1 0 0 0 13 14 1 0 0 0 13 20 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 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 > ZINC00013208 > 9.42829 > 9.6914e-05 > 1 > ZINC00013208-73 $$$$ ZINC00014171 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.3647 3.4849 2.9032 C 0 0 0 0 0 0 -0.5454 2.9728 1.7509 C 0 0 0 0 0 0 -0.9089 1.8498 1.1408 N 0 3 0 0 0 0 -0.1405 1.3174 -0.0954 C 0 0 2 0 0 0 -0.0170 0.2520 0.1044 H 0 0 0 0 0 0 1.2137 1.8766 -0.1944 N 0 0 0 0 0 0 1.5133 3.0800 0.3366 C 0 0 0 0 0 0 0.6570 3.6865 1.2967 C 0 0 0 0 0 0 0.9899 4.9589 1.8092 C 0 0 0 0 0 0 2.1639 5.6289 1.3853 C 0 0 0 0 0 0 3.0163 5.0153 0.4396 C 0 0 0 0 0 0 2.6840 3.7406 -0.0796 C 0 0 0 0 0 0 4.1440 5.7177 0.0718 O 0 0 0 0 0 0 5.0391 5.1353 -0.8647 C 0 0 0 0 0 0 2.5439 6.8726 1.8481 O 0 0 0 0 0 0 1.7142 7.5390 2.7891 C 0 0 0 0 0 0 -0.9568 1.4677 -1.3867 C 0 0 0 0 0 0 -2.1369 0.7089 -1.5475 C 0 0 0 0 0 0 -2.9045 0.8083 -2.7236 C 0 0 0 0 0 0 -2.4968 1.6690 -3.7593 C 0 0 0 0 0 0 -1.3239 2.4329 -3.6139 C 0 0 0 0 0 0 -0.5578 2.3345 -2.4354 C 0 0 0 0 0 0 -1.9012 1.1710 1.4700 O 0 5 0 0 0 0 -1.7839 4.4637 2.6710 H 0 0 0 0 0 0 -2.2036 2.8267 3.1365 H 0 0 0 0 0 0 -0.7539 3.5587 3.8029 H 0 0 0 0 0 0 1.7851 1.4875 -0.9235 H 0 0 0 0 0 0 0.3379 5.4165 2.5326 H 0 0 0 0 0 0 3.3167 3.2552 -0.8058 H 0 0 0 0 0 0 5.8737 5.8160 -1.0334 H 0 0 0 0 0 0 5.4514 4.1962 -0.4932 H 0 0 0 0 0 0 4.5553 4.9646 -1.8273 H 0 0 0 0 0 0 2.1569 8.5040 3.0366 H 0 0 0 0 0 0 0.7200 7.7290 2.3824 H 0 0 0 0 0 0 1.6255 6.9716 3.7165 H 0 0 0 0 0 0 -2.4666 0.0612 -0.7446 H 0 0 0 0 0 0 -3.8104 0.2279 -2.8224 H 0 0 0 0 0 0 -3.0881 1.7468 -4.6602 H 0 0 0 0 0 0 -1.0140 3.0970 -4.4075 H 0 0 0 0 0 0 0.3341 2.9353 -2.3520 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 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 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 22 40 1 0 0 0 M CHG 2 3 1 23 -1 M END > ZINC00014171 > 4_S_3_6_17_5 > 42.7189 > 9.13702e-05 > 1 > 4_S_3_6_17_5 > 4_S_3_6_17_5 > ZINC00014171-74 $$$$ ZINC00015584 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.3903 8.8000 -3.5578 C 0 0 0 0 0 0 3.4522 7.3191 -3.1797 C 0 0 0 0 0 0 2.1751 6.9275 -2.6977 O 0 0 0 0 0 0 1.9999 5.6214 -2.2963 C 0 0 0 0 0 0 0.7233 5.2656 -1.8240 C 0 0 0 0 0 0 0.4509 3.9537 -1.3924 C 0 0 0 0 0 0 1.4557 2.9598 -1.4232 C 0 0 0 0 0 0 2.7384 3.3183 -1.8981 C 0 0 0 0 0 0 3.0104 4.6310 -2.3298 C 0 0 0 0 0 0 1.1967 1.6960 -1.0085 N 0 0 0 0 0 0 -0.0984 1.2155 -0.4973 C 0 0 0 0 0 0 0.1233 -0.2326 -0.1752 C 0 0 0 0 0 0 -0.7714 -1.1793 0.3425 C 0 0 0 0 0 0 -0.3832 -2.4555 0.5694 N 0 0 0 0 0 0 0.8942 -2.8079 0.2864 C 0 0 0 0 0 0 1.8572 -1.9094 -0.2386 C 0 0 0 0 0 0 1.4203 -0.5939 -0.4616 C 0 0 0 0 0 0 2.1711 0.5880 -0.9997 C 0 0 0 0 0 0 3.1416 -2.2864 -0.5171 O 0 0 0 0 0 0 1.2506 -4.2525 0.5677 C 0 0 0 0 0 0 3.1265 9.4115 -2.6947 H 0 0 0 0 0 0 4.3519 9.1479 -3.9349 H 0 0 0 0 0 0 2.6428 8.9733 -4.3321 H 0 0 0 0 0 0 4.2122 7.1683 -2.4115 H 0 0 0 0 0 0 3.7267 6.7283 -4.0551 H 0 0 0 0 0 0 -0.0574 6.0111 -1.7929 H 0 0 0 0 0 0 -0.5439 3.7318 -1.0391 H 0 0 0 0 0 0 3.5377 2.5947 -1.9405 H 0 0 0 0 0 0 4.0058 4.8506 -2.6825 H 0 0 0 0 0 0 -0.8805 1.3186 -1.2509 H 0 0 0 0 0 0 -0.3927 1.7607 0.4007 H 0 0 0 0 0 0 -1.7939 -0.9213 0.5755 H 0 0 0 0 0 0 3.0216 0.8102 -0.3545 H 0 0 0 0 0 0 2.5342 0.3686 -2.0043 H 0 0 0 0 0 0 3.3195 -3.1947 -0.3265 H 0 0 0 0 0 0 2.0569 -4.3060 1.2987 H 0 0 0 0 0 0 0.3954 -4.7991 0.9666 H 0 0 0 0 0 0 1.5702 -4.7471 -0.3492 H 0 0 0 0 0 0 1 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 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00015584 > -12.124 > 6.16239e-05 > 1 > ZINC00015584-75 $$$$ ZINC00015588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3572 -0.6967 -0.2067 C 0 0 0 0 0 0 0.0610 -0.2161 -0.4319 C 0 0 0 0 0 0 1.0869 -0.5123 0.5010 C 0 0 0 0 0 0 2.3643 -0.0177 0.1932 C 0 0 0 0 0 0 2.5719 0.7080 -0.9550 C 0 0 0 0 0 0 1.5069 0.9607 -1.8300 C 0 0 0 0 0 0 0.2623 0.4993 -1.5650 N 0 0 0 0 0 0 4.0103 1.1202 -1.0552 C 0 0 0 0 0 0 4.6652 0.5737 0.1485 N 0 0 0 0 0 0 3.6523 -0.1456 0.9491 C 0 0 0 0 0 0 5.9807 0.6961 0.4899 C 0 0 0 0 0 0 6.4247 0.0963 1.6962 C 0 0 0 0 0 0 7.7631 0.1796 2.1139 C 0 0 0 0 0 0 8.6940 0.8710 1.3263 C 0 0 0 0 0 0 8.2819 1.4744 0.1274 C 0 0 0 0 0 0 6.9332 1.4010 -0.3114 C 0 0 0 0 0 0 6.5250 1.9946 -1.4921 O 0 0 0 0 0 0 7.4742 2.6935 -2.2847 C 0 0 0 0 0 0 9.9979 0.9628 1.7150 O 0 0 0 0 0 0 0.8618 -1.2363 1.6388 O 0 0 0 0 0 0 -2.0138 -0.3811 -1.0182 H 0 0 0 0 0 0 -1.3823 -1.7849 -0.1552 H 0 0 0 0 0 0 -1.7498 -0.2886 0.7242 H 0 0 0 0 0 0 1.6448 1.5284 -2.7384 H 0 0 0 0 0 0 4.4509 0.7080 -1.9641 H 0 0 0 0 0 0 4.0824 2.2084 -1.0824 H 0 0 0 0 0 0 3.5384 0.2978 1.9388 H 0 0 0 0 0 0 3.9063 -1.2004 1.0584 H 0 0 0 0 0 0 5.7459 -0.4458 2.3350 H 0 0 0 0 0 0 8.0591 -0.2916 3.0393 H 0 0 0 0 0 0 9.0355 1.9941 -0.4420 H 0 0 0 0 0 0 6.9773 3.0913 -3.1694 H 0 0 0 0 0 0 7.9039 3.5374 -1.7433 H 0 0 0 0 0 0 8.2731 2.0341 -2.6267 H 0 0 0 0 0 0 10.1876 0.5290 2.5326 H 0 0 0 0 0 0 -0.0357 -1.5148 1.7376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00015588 > -7.53535 > 0.000152542 > 1 > ZINC00015588-76 $$$$ ZINC00016008 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.3404 3.6925 -5.0907 C 0 0 0 0 0 0 -1.0386 2.9881 -3.7712 C 0 0 0 0 0 0 0.1902 3.2164 -3.0936 C 0 0 0 0 0 0 0.4250 2.5367 -1.8846 C 0 0 0 0 0 0 -0.5136 1.6714 -1.3519 C 0 0 0 0 0 0 -1.7418 1.4172 -1.9961 C 0 0 0 0 0 0 -2.0006 2.1012 -3.2104 C 0 0 0 0 0 0 -3.1776 1.9176 -3.8271 N 0 0 0 0 0 0 -2.7585 0.4504 -1.4039 C 0 0 0 0 0 0 0.0092 1.1164 -0.0617 C 0 0 1 0 0 0 0.0737 0.0342 -0.1831 H 0 0 0 0 0 0 1.4458 1.7440 -0.0002 C 0 0 0 0 0 0 1.5506 2.6407 -1.1162 O 0 0 0 0 0 0 1.7498 2.5802 1.2579 C 0 0 0 0 0 0 2.5233 0.6650 -0.1923 C 0 0 0 0 0 0 -0.8826 1.4134 1.1424 C 0 0 0 0 0 0 -1.0071 0.4719 2.1800 C 0 0 0 0 0 0 -1.8329 0.7751 3.2747 C 0 0 0 0 0 0 -2.5016 2.0106 3.2888 C 0 0 0 0 0 0 -2.3879 2.9187 2.3026 N 0 0 0 0 0 0 -1.5957 2.6250 1.2531 C 0 0 0 0 0 0 1.2459 4.1692 -3.6289 C 0 0 0 0 0 0 -1.8023 3.0036 -5.7982 H 0 0 0 0 0 0 -2.0248 4.5232 -4.9201 H 0 0 0 0 0 0 -0.4493 4.0806 -5.5798 H 0 0 0 0 0 0 -3.4574 2.5982 -4.5163 H 0 0 0 0 0 0 -3.9353 1.5293 -3.2870 H 0 0 0 0 0 0 -3.1800 -0.1900 -2.1788 H 0 0 0 0 0 0 -2.3140 -0.2045 -0.6566 H 0 0 0 0 0 0 -3.5687 1.0053 -0.9308 H 0 0 0 0 0 0 1.6721 1.9830 2.1664 H 0 0 0 0 0 0 2.7586 2.9909 1.2180 H 0 0 0 0 0 0 1.0686 3.4259 1.3490 H 0 0 0 0 0 0 2.3699 0.1200 -1.1244 H 0 0 0 0 0 0 3.5191 1.1065 -0.2344 H 0 0 0 0 0 0 2.5111 -0.0567 0.6245 H 0 0 0 0 0 0 -0.4780 -0.4690 2.1410 H 0 0 0 0 0 0 -1.9541 0.0782 4.0905 H 0 0 0 0 0 0 -3.1442 2.2766 4.1151 H 0 0 0 0 0 0 -1.5278 3.3847 0.4882 H 0 0 0 0 0 0 1.6847 3.7733 -4.5445 H 0 0 0 0 0 0 0.8106 5.1462 -3.8381 H 0 0 0 0 0 0 2.0525 4.3178 -2.9108 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 13 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 26 1 0 0 0 8 27 1 0 0 0 9 28 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 10 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00016008 > 10_S_12_5_16_11 > -50.2883 > 4.63848e-05 > 1 > 10_S_12_5_16_11 > 10_S_12_5_16_11 > ZINC00016008-77 $$$$ 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 > ZINC00016144-78 $$$$ 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 > ZINC00016144-79 $$$$ 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 > ZINC00016144-80 $$$$ 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 > ZINC00016144-81 $$$$ ZINC00016716 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.0675 4.2219 2.6179 C 0 0 0 0 0 0 -0.6725 3.9475 2.0218 C 0 0 0 0 0 0 -0.6243 3.6547 0.4952 C 0 0 1 0 0 0 0.8657 3.5251 0.0501 C 0 0 0 0 0 0 1.1279 2.0439 0.0142 C 0 0 0 0 0 0 2.3689 1.3952 -0.0981 C 0 0 0 0 0 0 2.4046 -0.0219 -0.1166 C 0 0 0 0 0 0 1.1876 -0.7571 -0.0023 C 0 0 0 0 0 0 -0.0485 -0.0790 0.1082 C 0 0 0 0 0 0 -0.0505 1.3254 0.1117 C 0 0 0 0 0 0 -1.2390 2.2421 0.2201 C 0 0 0 0 0 0 1.1562 -2.4858 0.0468 Cl 0 0 0 0 0 0 3.7098 -0.6902 -0.2474 N 0 3 0 0 0 0 4.6388 -0.2473 0.4213 O 0 0 0 0 0 0 3.8223 -1.6093 -1.0511 O 0 5 0 0 0 0 -1.3192 4.7736 -0.2518 C 0 0 0 0 0 0 -2.4990 4.7705 -0.9692 C 0 0 0 0 0 0 -2.6726 6.0716 -1.4151 N 0 0 0 0 0 0 -3.4362 6.4269 -1.9723 H 0 0 0 0 0 0 -1.6417 6.7880 -0.9643 C 0 0 0 0 0 0 -0.7879 6.0676 -0.2508 N 0 0 0 0 0 0 -1.9928 4.4126 3.6886 H 0 0 0 0 0 0 -2.5282 5.1016 2.1674 H 0 0 0 0 0 0 -2.7479 3.3822 2.4843 H 0 0 0 0 0 0 -0.2045 3.1262 2.5659 H 0 0 0 0 0 0 -0.0572 4.8248 2.2273 H 0 0 0 0 0 0 1.5589 4.0603 0.6996 H 0 0 0 0 0 0 1.0020 3.9075 -0.9626 H 0 0 0 0 0 0 3.2845 1.9642 -0.1748 H 0 0 0 0 0 0 -0.9709 -0.6345 0.1961 H 0 0 0 0 0 0 -1.7418 2.2025 -0.7457 H 0 0 0 0 0 0 -1.9451 1.9085 0.9789 H 0 0 0 0 0 0 -3.2054 3.9820 -1.1851 H 0 0 0 0 0 0 -1.5149 7.8442 -1.1551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00016716 > 3_R_16_11_4_2 > 34.6924 > 6.59613e-05 > 1 > 3_R_16_11_4_2 > 3_R_16_11_4_2 > ZINC00016716-82 $$$$ ZINC00017354 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.9744 2.3561 4.2224 C 0 0 0 0 0 0 4.6596 2.5229 2.7107 C 0 0 0 0 0 0 4.7356 1.1394 1.9520 C 0 0 2 0 0 0 3.8895 0.5474 2.3007 H 0 0 0 0 0 0 6.0166 0.3373 2.3385 C 0 0 0 0 0 0 6.1400 -1.0236 1.6463 C 0 0 0 0 0 0 5.9904 -0.9120 0.1235 C 0 0 0 0 0 0 4.7125 -0.1580 -0.3198 C 0 0 2 0 0 0 4.6317 1.2517 0.3805 C 0 0 2 0 0 0 5.7113 2.2471 -0.1295 C 0 0 0 0 0 0 5.6418 3.6256 0.5491 C 0 0 0 0 0 0 5.6583 3.5099 2.0688 C 0 0 0 0 0 0 6.4284 4.1963 2.7382 O 0 0 0 0 0 0 3.4160 1.8879 -0.0223 O 0 0 0 0 0 0 2.2308 1.1984 0.0796 C 0 0 0 0 0 0 1.0354 1.9425 0.1139 C 0 0 0 0 0 0 -0.2073 1.2915 0.2221 C 0 0 0 0 0 0 -0.2591 -0.1128 0.2875 C 0 0 0 0 0 0 0.9281 -0.8659 0.2332 C 0 0 0 0 0 0 2.1777 -0.2126 0.1193 C 0 0 0 0 0 0 3.4615 -1.0119 0.0267 C 0 0 0 0 0 0 0.8443 -2.2270 0.2909 O 0 0 0 0 0 0 4.7628 -0.0291 -1.8633 C 0 0 0 0 0 0 3.2430 3.1463 2.6482 C 0 0 0 0 0 0 4.7771 3.2739 4.7782 H 0 0 0 0 0 0 4.3691 1.5684 4.6712 H 0 0 0 0 0 0 6.0234 2.1214 4.4066 H 0 0 0 0 0 0 6.9111 0.9245 2.1294 H 0 0 0 0 0 0 6.0371 0.1384 3.4092 H 0 0 0 0 0 0 7.1116 -1.4604 1.8815 H 0 0 0 0 0 0 5.4101 -1.7159 2.0636 H 0 0 0 0 0 0 6.8739 -0.4128 -0.2751 H 0 0 0 0 0 0 6.0043 -1.9121 -0.3121 H 0 0 0 0 0 0 6.7126 1.8406 0.0048 H 0 0 0 0 0 0 5.5980 2.4150 -1.1993 H 0 0 0 0 0 0 6.4774 4.2477 0.2295 H 0 0 0 0 0 0 4.7302 4.1439 0.2538 H 0 0 0 0 0 0 1.0751 3.0208 0.0650 H 0 0 0 0 0 0 -1.1199 1.8679 0.2558 H 0 0 0 0 0 0 -1.2122 -0.6146 0.3727 H 0 0 0 0 0 0 3.5635 -1.4894 0.9980 H 0 0 0 0 0 0 3.3380 -1.8226 -0.6917 H 0 0 0 0 0 0 1.6816 -2.6589 0.2448 H 0 0 0 0 0 0 5.6803 0.4437 -2.2117 H 0 0 0 0 0 0 4.7205 -1.0042 -2.3491 H 0 0 0 0 0 0 3.9251 0.5566 -2.2438 H 0 0 0 0 0 0 2.9952 3.5498 1.6684 H 0 0 0 0 0 0 2.4756 2.4166 2.9076 H 0 0 0 0 0 0 3.1419 3.9818 3.3420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC00017354 > 3_S_9_2_5_4 > 8_S_9_21_7_23 > 9_S_14_8_3_10 > 22.9543 > 0.000107647 > 1 > 3_S_9_2_5_4 > 8_S_9_21_7_23 > 9_S_14_8_3_10 > 3_S_9_2_5_4 > 8_S_9_21_7_23 > 9_S_14_8_3_10 > ZINC00017354-83 $$$$ ZINC00018239 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.8109 2.5533 2.6881 C 0 0 0 0 0 0 -5.4416 3.1754 1.4119 C 0 0 1 0 0 0 -5.2023 4.7203 1.3973 C 0 0 0 0 0 0 -4.0196 5.1746 0.4947 C 0 0 0 0 0 0 -2.8922 4.1179 0.4423 C 0 0 1 0 0 0 -2.6337 3.9257 1.4813 H 0 0 0 0 0 0 -3.4036 2.7898 -0.1875 C 0 0 2 0 0 0 -3.3863 2.9040 -1.2683 H 0 0 0 0 0 0 -4.9061 2.5539 0.1133 C 0 0 1 0 0 0 -5.4166 3.1001 -0.6844 H 0 0 0 0 0 0 -5.5064 1.1467 0.0375 C 0 0 0 0 0 0 -6.8584 1.2747 0.7687 C 0 0 0 0 0 0 -6.9192 2.7038 1.3590 C 0 0 2 0 0 0 -7.3908 2.7169 2.3433 H 0 0 0 0 0 0 -7.7020 3.4978 0.4866 O 0 0 0 0 0 0 -2.4357 1.6166 0.0827 C 0 0 0 0 0 0 -0.9436 1.9376 0.0288 C 0 0 0 0 0 0 0.2223 1.2102 0.1538 C 0 0 0 0 0 0 1.2722 2.1480 0.2424 N 0 0 0 0 0 0 2.2509 1.9623 0.4165 H 0 0 0 0 0 0 0.7233 3.4127 0.1633 C 0 0 0 0 0 0 -0.6365 3.3049 -0.0433 C 0 0 0 0 0 0 -1.5446 4.5159 -0.2024 C 0 0 2 0 0 0 -0.8694 5.7188 0.4681 C 0 0 0 0 0 0 0.4593 5.8118 0.7158 C 0 0 0 0 0 0 1.3787 4.6813 0.4537 C 0 0 0 0 0 0 2.6016 4.7691 0.5502 O 0 0 0 0 0 0 -1.6705 4.8769 -1.6997 C 0 0 0 0 0 0 -3.7460 2.7405 2.7862 H 0 0 0 0 0 0 -5.2817 2.9564 3.5849 H 0 0 0 0 0 0 -4.9353 1.4718 2.7283 H 0 0 0 0 0 0 -6.0905 5.2612 1.0727 H 0 0 0 0 0 0 -5.0297 5.0675 2.4162 H 0 0 0 0 0 0 -3.6546 6.1350 0.8544 H 0 0 0 0 0 0 -4.3873 5.3526 -0.5166 H 0 0 0 0 0 0 -5.6268 0.8172 -0.9949 H 0 0 0 0 0 0 -4.8777 0.4167 0.5469 H 0 0 0 0 0 0 -6.9037 0.5374 1.5712 H 0 0 0 0 0 0 -7.6961 1.0619 0.1034 H 0 0 0 0 0 0 -8.5885 3.1716 0.4901 H 0 0 0 0 0 0 -2.6274 1.2218 1.0802 H 0 0 0 0 0 0 -2.6375 0.8009 -0.6120 H 0 0 0 0 0 0 0.4012 0.1485 0.2515 H 0 0 0 0 0 0 -1.4942 6.5698 0.6879 H 0 0 0 0 0 0 0.8822 6.7107 1.1360 H 0 0 0 0 0 0 -1.9693 4.0359 -2.3222 H 0 0 0 0 0 0 -2.3843 5.6846 -1.8603 H 0 0 0 0 0 0 -0.7120 5.2098 -2.0995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00018239 > 2_R_13_9_3_1 > 5_S_23_7_4_6 > 7_R_9_5_16_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_R_22_5_24_28 > 66.4319 > 9.48265e-05 > 1 > 2_R_13_9_3_1 > 5_S_23_7_4_6 > 7_R_9_5_16_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_R_22_5_24_28 > 2_R_13_9_3_1 > 5_S_23_7_4_6 > 7_R_9_5_16_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 23_R_22_5_24_28 > ZINC00018239-84 $$$$ ZINC00018501 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4714 1.0068 -0.5924 C 0 0 0 0 0 0 1.2921 1.7582 -0.0094 C 0 0 0 0 0 0 0.3204 1.0731 0.7445 C 0 0 0 0 0 0 -0.7704 1.7773 1.2835 C 0 0 0 0 0 0 -0.8970 3.1625 1.0671 C 0 0 0 0 0 0 0.0630 3.8697 0.2994 C 0 0 0 0 0 0 1.1620 3.1455 -0.2265 C 0 0 0 0 0 0 -0.0282 5.2842 0.0715 N 0 0 0 0 0 0 1.1418 6.0786 -0.2885 C 0 0 0 0 0 0 0.6297 7.5120 -0.2794 C 0 0 0 0 0 0 -0.7887 7.3392 -0.0449 N 0 0 0 0 0 0 -1.1378 6.0545 0.1352 C 0 0 0 0 0 0 -2.2939 5.6554 0.2793 O 0 0 0 0 0 0 -1.6229 8.5171 0.1962 C 0 0 0 0 0 0 -2.4109 8.4402 1.4713 C 0 0 0 0 0 0 -3.7653 8.2689 1.6599 C 0 0 0 0 0 0 -3.9443 8.2514 3.0341 N 0 0 0 0 0 0 -4.8132 8.1222 3.5301 H 0 0 0 0 0 0 -2.7431 8.4051 3.5958 C 0 0 0 0 0 0 -1.7670 8.5294 2.7066 N 0 0 0 0 0 0 -4.8747 8.0953 0.6773 C 0 0 0 0 0 0 2.2680 0.7330 -1.6278 H 0 0 0 0 0 0 3.3720 1.6210 -0.5689 H 0 0 0 0 0 0 2.6730 0.0949 -0.0295 H 0 0 0 0 0 0 0.4072 0.0095 0.9152 H 0 0 0 0 0 0 -1.5141 1.2562 1.8683 H 0 0 0 0 0 0 -1.7417 3.6656 1.5139 H 0 0 0 0 0 0 1.9191 3.6425 -0.8131 H 0 0 0 0 0 0 1.9508 5.9352 0.4295 H 0 0 0 0 0 0 1.4984 5.8078 -1.2831 H 0 0 0 0 0 0 0.8147 8.0225 -1.2253 H 0 0 0 0 0 0 1.0773 8.0904 0.5308 H 0 0 0 0 0 0 -1.0036 9.4141 0.2015 H 0 0 0 0 0 0 -2.2982 8.6233 -0.6527 H 0 0 0 0 0 0 -2.5796 8.4231 4.6638 H 0 0 0 0 0 0 -4.6999 7.2135 0.0592 H 0 0 0 0 0 0 -5.8360 7.9697 1.1751 H 0 0 0 0 0 0 -4.9454 8.9596 0.0170 H 0 0 0 0 0 0 1 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 7 28 1 0 0 0 8 12 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00018501 > 25.8641 > 0.000111458 > 1 > ZINC00018501-85 $$$$ ZINC00018758 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.9911 -6.0392 -2.1131 C 0 0 0 0 0 0 7.4378 -5.2917 -0.8421 C 0 0 0 0 0 0 8.9403 -4.9923 -0.9734 C 0 0 0 0 0 0 7.2355 -6.1549 0.4180 C 0 0 0 0 0 0 6.7499 -4.0097 -0.7170 N 0 0 0 0 0 0 5.4500 -3.6701 -0.5759 C 0 0 0 0 0 0 4.3947 -4.6077 -0.5169 C 0 0 0 0 0 0 3.0631 -4.1755 -0.3685 C 0 0 0 0 0 0 2.7619 -2.8042 -0.2765 C 0 0 0 0 0 0 3.8116 -1.8619 -0.3348 C 0 0 0 0 0 0 5.1426 -2.2968 -0.4833 C 0 0 0 0 0 0 1.0616 -2.3310 -0.0906 S 0 0 0 0 0 0 1.1082 -0.5709 -0.0146 C 0 0 0 0 0 0 1.0097 0.1850 -1.1982 C 0 0 0 0 0 0 1.0571 1.5912 -1.1385 C 0 0 0 0 0 0 1.1984 2.2388 0.1053 C 0 0 0 0 0 0 1.2915 1.4801 1.2893 C 0 0 0 0 0 0 1.2440 0.0740 1.2295 C 0 0 0 0 0 0 1.2452 3.5751 0.1619 N 0 0 0 0 0 0 7.1318 -5.4248 -3.0032 H 0 0 0 0 0 0 7.5709 -6.9518 -2.2551 H 0 0 0 0 0 0 5.9451 -6.3358 -2.0899 H 0 0 0 0 0 0 9.3233 -4.4619 -0.1004 H 0 0 0 0 0 0 9.5210 -5.9106 -1.0714 H 0 0 0 0 0 0 9.1542 -4.3818 -1.8518 H 0 0 0 0 0 0 6.2017 -6.4574 0.5681 H 0 0 0 0 0 0 7.8237 -7.0716 0.3636 H 0 0 0 0 0 0 7.5488 -5.6224 1.3167 H 0 0 0 0 0 0 7.3788 -3.2203 -0.7417 H 0 0 0 0 0 0 4.5740 -5.6664 -0.5828 H 0 0 0 0 0 0 2.2668 -4.9035 -0.3250 H 0 0 0 0 0 0 3.6262 -0.8017 -0.2682 H 0 0 0 0 0 0 5.9270 -1.5559 -0.5251 H 0 0 0 0 0 0 0.9022 -0.3132 -2.1502 H 0 0 0 0 0 0 0.9852 2.1611 -2.0530 H 0 0 0 0 0 0 1.4004 1.9643 2.2486 H 0 0 0 0 0 0 1.3158 -0.5093 2.1355 H 0 0 0 0 0 0 1.0436 4.1359 -0.6533 H 0 0 0 0 0 0 1.2078 4.0580 1.0480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 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 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00018758 > -21.0241 > 0.000141651 > 1 > ZINC00018758-86 $$$$ ZINC00019140 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4842 1.5706 0.7015 C 0 0 0 0 0 0 0.0387 0.3329 -0.0047 N 0 3 0 0 0 0 0.5960 0.2963 -1.3939 C 0 0 0 0 0 0 -0.0619 1.3147 -2.3458 C 0 0 0 0 0 0 -1.5126 1.1564 -2.3791 N 0 0 0 0 0 0 -2.0662 1.3097 -1.0391 C 0 0 0 0 0 0 -1.4560 0.2911 -0.0578 C 0 0 0 0 0 0 -2.2908 0.9180 -3.5144 C 0 0 0 0 0 0 -3.6114 0.7410 -3.5580 N 0 0 0 0 0 0 -3.8352 0.5346 -4.9065 C 0 0 0 0 0 0 -5.0109 0.2920 -5.6479 C 0 0 0 0 0 0 -4.9390 0.1083 -7.0475 C 0 0 0 0 0 0 -3.6936 0.1640 -7.7145 C 0 0 0 0 0 0 -2.5096 0.4041 -6.9925 C 0 0 0 0 0 0 -2.6041 0.5853 -5.6041 C 0 0 0 0 0 0 -1.5980 0.8282 -4.6857 O 0 0 0 0 0 0 -3.6182 -0.0136 -9.0606 O 0 0 0 0 0 0 0.4999 -0.8677 0.7676 C 0 0 0 0 0 0 2.0115 -0.9827 0.9302 C 0 0 0 0 0 0 2.6600 -0.8992 2.1030 C 0 0 0 0 0 0 1.5715 1.6528 0.7302 H 0 0 0 0 0 0 0.1168 2.4791 0.2256 H 0 0 0 0 0 0 0.1308 1.5834 1.7338 H 0 0 0 0 0 0 1.6735 0.4661 -1.3843 H 0 0 0 0 0 0 0.4498 -0.7007 -1.8142 H 0 0 0 0 0 0 0.3620 1.1903 -3.3435 H 0 0 0 0 0 0 0.1786 2.3388 -2.0572 H 0 0 0 0 0 0 -3.1490 1.1722 -1.0668 H 0 0 0 0 0 0 -1.9149 2.3354 -0.7010 H 0 0 0 0 0 0 -1.7806 -0.7026 -0.3735 H 0 0 0 0 0 0 -1.8779 0.4405 0.9378 H 0 0 0 0 0 0 -5.9621 0.2499 -5.1394 H 0 0 0 0 0 0 -5.8503 -0.0755 -7.6004 H 0 0 0 0 0 0 -1.5569 0.4491 -7.4976 H 0 0 0 0 0 0 -4.4470 -0.1524 -9.4954 H 0 0 0 0 0 0 0.0415 -0.8620 1.7588 H 0 0 0 0 0 0 0.1541 -1.7840 0.2849 H 0 0 0 0 0 0 2.5930 -1.1546 0.0340 H 0 0 0 0 0 0 2.1424 -0.7385 3.0390 H 0 0 0 0 0 0 3.7371 -0.9969 2.1501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 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 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 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 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 1 2 1 M END > ZINC00019140 > 19.8732 > 6.52376e-05 > 1 > ZINC00019140-87 $$$$ ZINC00019492 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.3909 3.9889 -1.8465 C 0 0 0 0 0 0 -3.1407 4.1452 -1.3846 C 0 0 0 0 0 0 -2.6753 3.7287 -0.0047 C 0 0 0 0 0 0 -1.2989 3.0837 -0.0151 C 0 0 0 0 0 0 -1.2042 1.6706 -0.0387 C 0 0 0 0 0 0 0.0536 1.0327 -0.0472 C 0 0 0 0 0 0 1.2041 1.8390 -0.0350 C 0 0 0 0 0 0 1.1339 3.2351 -0.0183 C 0 0 0 0 0 0 -0.1231 3.8778 -0.0060 C 0 0 0 0 0 0 -0.2124 5.2385 0.0125 O 0 0 0 0 0 0 2.5068 3.7545 -0.0192 C 0 0 0 0 0 0 2.9892 5.0780 -0.0249 C 0 0 0 0 0 0 4.3820 5.2900 -0.0416 C 0 0 0 0 0 0 5.2798 4.2012 -0.0446 C 0 0 0 0 0 0 4.8059 2.8667 -0.0153 C 0 0 0 0 0 0 3.4021 2.6708 -0.0214 C 0 0 0 0 0 0 2.6135 1.4122 -0.0432 C 0 0 0 0 0 0 3.0277 0.2539 -0.0780 O 0 0 0 0 0 0 5.7925 1.7040 0.0210 C 0 0 0 0 0 0 6.2164 1.2485 -1.3593 C 0 0 0 0 0 0 7.4738 0.9271 -1.7005 C 0 0 0 0 0 0 6.6160 4.4627 -0.0933 O 0 0 0 0 0 0 -5.1615 3.5325 -1.2425 H 0 0 0 0 0 0 -4.6604 4.3176 -2.8397 H 0 0 0 0 0 0 -2.3955 4.6158 -2.0108 H 0 0 0 0 0 0 -3.4020 3.0544 0.4494 H 0 0 0 0 0 0 -2.6467 4.6146 0.6309 H 0 0 0 0 0 0 -2.1030 1.0709 -0.0520 H 0 0 0 0 0 0 0.1358 -0.0451 -0.0645 H 0 0 0 0 0 0 0.6328 5.6513 0.0714 H 0 0 0 0 0 0 2.3295 5.9301 -0.0296 H 0 0 0 0 0 0 4.7701 6.2982 -0.0604 H 0 0 0 0 0 0 6.6680 1.9733 0.6129 H 0 0 0 0 0 0 5.3584 0.8564 0.5491 H 0 0 0 0 0 0 5.4297 1.1669 -2.0969 H 0 0 0 0 0 0 8.2861 0.9814 -0.9902 H 0 0 0 0 0 0 7.7084 0.5996 -2.7034 H 0 0 0 0 0 0 7.1262 3.6894 -0.2803 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 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 17 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 10 30 1 0 0 0 11 16 2 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 32 1 0 0 0 14 15 2 0 0 0 14 22 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00019492 > 25.9664 > 5.17972e-05 > 1 > ZINC00019492-88 $$$$ ZINC00019790 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.4959 5.1110 5.4390 C 0 0 0 0 0 0 0.2610 4.5170 5.1159 C 0 0 0 0 0 0 0.2109 3.4447 4.2043 C 0 0 0 0 0 0 1.3967 2.9635 3.6072 C 0 0 0 0 0 0 2.6334 3.5568 3.9424 C 0 0 0 0 0 0 2.6822 4.6287 4.8540 C 0 0 0 0 0 0 1.3403 1.8124 2.6124 C 0 0 1 0 0 0 0.2895 1.6838 2.3495 H 0 0 0 0 0 0 2.0226 2.1548 1.2689 C 0 0 0 0 0 0 1.4220 2.9933 0.3835 C 0 0 0 0 0 0 2.0373 3.2475 -0.8930 C 0 0 0 0 0 0 3.1745 2.6477 -1.1934 C 0 0 0 0 0 0 3.8459 1.7955 -0.3594 O 0 0 0 0 0 0 3.3537 1.5203 0.9025 C 0 0 0 0 0 0 4.0162 0.8192 1.6644 O 0 0 0 0 0 0 3.7260 2.9749 -2.5480 C 0 0 0 0 0 0 2.6695 3.9671 -3.1011 C 0 0 0 0 0 0 1.5668 4.1297 -2.0169 C 0 0 0 0 0 0 0.2747 3.6243 0.6820 O 0 0 0 0 0 0 1.7230 0.5033 3.2961 C 0 0 0 0 0 0 1.2758 -0.8271 2.7281 C 0 0 0 0 0 0 0.6769 -0.3229 4.0151 C 0 0 0 0 0 0 1.5345 5.9321 6.1404 H 0 0 0 0 0 0 -0.6480 4.8820 5.5721 H 0 0 0 0 0 0 -0.7434 2.9922 3.9751 H 0 0 0 0 0 0 3.5515 3.1886 3.5062 H 0 0 0 0 0 0 3.6315 5.0786 5.1072 H 0 0 0 0 0 0 4.7129 3.4306 -2.4605 H 0 0 0 0 0 0 3.8024 2.0736 -3.1571 H 0 0 0 0 0 0 3.1299 4.9304 -3.3248 H 0 0 0 0 0 0 2.2411 3.5939 -4.0322 H 0 0 0 0 0 0 0.5914 3.7964 -2.3731 H 0 0 0 0 0 0 1.4783 5.1615 -1.6750 H 0 0 0 0 0 0 0.1617 3.5829 1.6216 H 0 0 0 0 0 0 2.6978 0.5203 3.7812 H 0 0 0 0 0 0 0.6469 -0.8150 1.8401 H 0 0 0 0 0 0 1.9826 -1.6527 2.7856 H 0 0 0 0 0 0 0.9780 -0.8155 4.9377 H 0 0 0 0 0 0 -0.3545 0.0234 3.9902 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 9 1 0 0 0 7 20 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 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 20 22 1 0 0 0 20 21 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 22 39 1 0 0 0 M END > ZINC00019790 > 7_S_9_4_20_8 > 50.3137 > 3.37239e-05 > 1 > 7_S_9_4_20_8 > 7_S_9_4_20_8 > ZINC00019790-89 $$$$ ZINC00019791 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -8.5916 3.9342 3.0942 C 0 0 0 0 0 0 -8.3087 3.8442 1.7184 C 0 0 0 0 0 0 -7.6142 2.7279 1.2137 C 0 0 0 0 0 0 -7.1989 1.6902 2.0770 C 0 0 0 0 0 0 -7.4839 1.7909 3.4581 C 0 0 0 0 0 0 -8.1771 2.9077 3.9635 C 0 0 0 0 0 0 -6.4440 0.4962 1.4923 C 0 0 1 0 0 0 -6.8908 0.3750 0.5066 H 0 0 0 0 0 0 -4.9421 0.7671 1.2867 C 0 0 0 0 0 0 -4.3736 0.9108 0.0637 C 0 0 0 0 0 0 -2.9546 1.1715 -0.0808 C 0 0 0 0 0 0 -2.2163 1.2581 1.0434 C 0 0 0 0 0 0 -2.7497 1.1119 2.3001 O 0 0 0 0 0 0 -4.0815 0.8725 2.5124 C 0 0 0 0 0 0 -4.5039 0.7455 3.6609 O 0 0 0 0 0 0 -0.7163 1.4937 1.0714 C 0 0 0 0 0 0 -0.0630 1.2036 -0.2877 C 0 0 0 0 0 0 -0.8702 1.8525 -1.4182 C 0 0 0 0 0 0 -2.3140 1.3172 -1.4601 C 0 0 0 0 0 0 -5.1147 0.8139 -1.0522 O 0 0 0 0 0 0 -6.7395 -0.8273 2.1979 C 0 0 0 0 0 0 -6.7711 -2.1235 1.4175 C 0 0 0 0 0 0 -8.0520 -1.5418 1.9588 C 0 0 0 0 0 0 -9.1227 4.7906 3.4834 H 0 0 0 0 0 0 -8.6233 4.6320 1.0497 H 0 0 0 0 0 0 -7.3988 2.6699 0.1563 H 0 0 0 0 0 0 -7.1639 1.0209 4.1445 H 0 0 0 0 0 0 -8.3866 2.9765 5.0210 H 0 0 0 0 0 0 -0.2625 0.8789 1.8496 H 0 0 0 0 0 0 -0.5463 2.5338 1.3521 H 0 0 0 0 0 0 -0.0091 0.1258 -0.4490 H 0 0 0 0 0 0 0.9645 1.5694 -0.2935 H 0 0 0 0 0 0 -0.8865 2.9336 -1.2701 H 0 0 0 0 0 0 -0.3816 1.6838 -2.3788 H 0 0 0 0 0 0 -2.9202 1.9720 -2.0870 H 0 0 0 0 0 0 -2.3175 0.3325 -1.9294 H 0 0 0 0 0 0 -4.5348 0.9358 -1.7888 H 0 0 0 0 0 0 -6.3612 -0.9014 3.2147 H 0 0 0 0 0 0 -6.6105 -2.0733 0.3421 H 0 0 0 0 0 0 -6.3743 -3.0113 1.9060 H 0 0 0 0 0 0 -8.5128 -2.0366 2.8114 H 0 0 0 0 0 0 -8.7470 -1.0976 1.2486 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 9 1 0 0 0 7 21 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 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 21 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00019791 > 7_S_9_4_21_8 > 38.2952 > 7.10379e-05 > 1 > 7_S_9_4_21_8 > 7_S_9_4_21_8 > ZINC00019791-90 $$$$ ZINC00020022 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3914 1.6414 0.8710 C 0 0 0 0 0 0 -0.0072 1.0962 0.5644 C 0 0 0 0 0 0 -0.3760 1.2865 -0.9126 C 0 0 0 0 0 0 -1.2332 1.8930 1.6389 S 0 0 0 0 0 0 -2.7428 1.0352 1.3340 C 0 0 0 0 0 0 -2.9266 -0.3158 1.7653 C 0 0 0 0 0 0 -2.1267 -1.2505 2.4634 C 0 0 0 0 0 0 -2.5762 -2.5541 2.7486 C 0 0 0 0 0 0 -3.8707 -2.9422 2.3267 C 0 0 0 0 0 0 -4.6918 -2.0317 1.6363 C 0 0 0 0 0 0 -4.2244 -0.7313 1.3609 C 0 0 0 0 0 0 -4.8103 0.3513 0.7152 N 0 0 0 0 0 0 -3.9010 1.4256 0.6982 C 0 0 0 0 0 0 -4.2303 2.7206 0.0371 C 0 0 0 0 0 0 -5.1489 2.8625 -0.7624 O 0 0 0 0 0 0 -3.4888 3.7613 0.3870 N 0 0 0 0 0 0 -6.1599 0.3361 0.1603 C 0 0 0 0 0 0 -1.7042 -3.3723 3.4303 O 0 0 0 0 0 0 -2.1285 -4.6899 3.7474 C 0 0 0 0 0 0 1.4521 2.7122 0.6747 H 0 0 0 0 0 0 1.6524 1.4803 1.9175 H 0 0 0 0 0 0 2.1496 1.1465 0.2635 H 0 0 0 0 0 0 -0.0136 0.0286 0.7881 H 0 0 0 0 0 0 0.3564 0.8095 -1.5644 H 0 0 0 0 0 0 -1.3471 0.8463 -1.1403 H 0 0 0 0 0 0 -0.4198 2.3432 -1.1778 H 0 0 0 0 0 0 -1.1425 -0.9521 2.7903 H 0 0 0 0 0 0 -4.2564 -3.9314 2.5226 H 0 0 0 0 0 0 -5.6763 -2.3387 1.3212 H 0 0 0 0 0 0 -2.7141 3.6083 1.0195 H 0 0 0 0 0 0 -3.6834 4.6580 -0.0238 H 0 0 0 0 0 0 -6.7255 1.1926 0.5287 H 0 0 0 0 0 0 -6.1123 0.3793 -0.9284 H 0 0 0 0 0 0 -6.6970 -0.5661 0.4474 H 0 0 0 0 0 0 -2.3402 -5.2679 2.8469 H 0 0 0 0 0 0 -1.3337 -5.2030 4.2887 H 0 0 0 0 0 0 -3.0110 -4.6809 4.3885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00020022 > -21.5515 > 7.87674e-05 > 1 > ZINC00020022-91 $$$$ ZINC00020300 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.4971 2.4594 -0.3914 C 0 0 0 0 0 0 8.7714 3.8042 -0.4888 C 0 0 0 0 0 0 7.3722 3.5830 -0.4535 O 0 0 0 0 0 0 6.5358 4.6427 -0.5268 C 0 0 0 0 0 0 6.9163 5.8086 -0.6257 O 0 0 0 0 0 0 5.1188 4.2524 -0.4779 C 0 0 0 0 0 0 3.9535 4.9969 -0.4926 C 0 0 0 0 0 0 2.9414 3.9713 -0.4469 C 0 0 0 0 0 0 1.5170 4.1199 -0.4627 C 0 0 0 0 0 0 0.6921 2.9596 -0.3702 C 0 0 0 0 0 0 -0.7304 2.8983 -0.3416 C 0 0 0 0 0 0 -0.9919 1.5551 -0.2500 C 0 0 0 0 0 0 0.2022 0.8326 -0.2216 N 0 0 0 0 0 0 0.2406 -0.1742 -0.1555 H 0 0 0 0 0 0 1.2916 1.6830 -0.2919 C 0 0 0 0 0 0 2.6813 1.5108 -0.2984 C 0 0 0 0 0 0 3.4778 2.6626 -0.3742 C 0 0 0 0 0 0 4.8338 2.8898 -0.4014 N 0 0 0 0 0 0 5.5730 2.2023 -0.3743 H 0 0 0 0 0 0 0.8707 5.4923 -0.5821 C 0 0 0 0 0 0 3.8176 6.5034 -0.5420 C 0 0 0 0 0 0 9.2267 1.8065 -1.2216 H 0 0 0 0 0 0 10.5777 2.6007 -0.4162 H 0 0 0 0 0 0 9.2487 1.9459 0.5376 H 0 0 0 0 0 0 9.0426 4.3126 -1.4154 H 0 0 0 0 0 0 9.0649 4.4516 0.3390 H 0 0 0 0 0 0 -1.4114 3.7344 -0.3803 H 0 0 0 0 0 0 -1.9387 1.0365 -0.1997 H 0 0 0 0 0 0 3.1232 0.5280 -0.2420 H 0 0 0 0 0 0 1.3250 6.0588 -1.3925 H 0 0 0 0 0 0 -0.1902 5.4448 -0.8136 H 0 0 0 0 0 0 0.9800 6.0431 0.3513 H 0 0 0 0 0 0 3.4869 6.8235 -1.5294 H 0 0 0 0 0 0 3.1076 6.8525 0.2053 H 0 0 0 0 0 0 4.7595 7.0053 -0.3305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00020300 > 3.43028 > 8.21265e-05 > 1 > ZINC00020300-92 $$$$ ZINC00020337 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.7864 -6.0020 -6.8234 C 0 0 0 0 0 0 -4.5186 -5.3959 -5.7687 O 0 0 0 0 0 0 -4.6201 -4.0221 -5.7545 C 0 0 0 0 0 0 -5.3458 -3.4475 -4.6924 C 0 0 0 0 0 0 -5.5015 -2.0516 -4.5950 C 0 0 0 0 0 0 -4.9278 -1.2069 -5.5665 C 0 0 0 0 0 0 -4.2012 -1.7714 -6.6339 C 0 0 0 0 0 0 -4.0466 -3.1682 -6.7294 C 0 0 0 0 0 0 -5.0841 0.3003 -5.4636 C 0 0 0 0 0 0 -3.8040 1.0127 -4.9809 C 0 0 1 0 0 0 -3.0124 0.8007 -5.7016 H 0 0 0 0 0 0 -3.9911 2.5395 -4.9614 C 0 0 0 0 0 0 -2.6893 3.2685 -4.6030 C 0 0 0 0 0 0 -2.0098 2.6897 -3.3766 C 0 0 0 0 0 0 -2.2997 1.3864 -2.9189 C 0 0 0 0 0 0 -1.6204 0.9141 -1.7788 C 0 0 0 0 0 0 -0.6832 1.7514 -1.1433 C 0 0 0 0 0 0 -0.4683 3.0310 -1.6897 C 0 0 0 0 0 0 -1.1107 3.4941 -2.7795 N 0 0 0 0 0 0 0.1003 1.3059 0.0791 C 0 0 0 0 0 0 -0.5203 0.2647 0.8081 O 0 0 0 0 0 0 -3.3247 0.4951 -3.6065 C 0 0 0 0 0 0 -4.2325 -5.7841 -7.7947 H 0 0 0 0 0 0 -2.7445 -5.6789 -6.8223 H 0 0 0 0 0 0 -3.7958 -7.0839 -6.6921 H 0 0 0 0 0 0 -5.7867 -4.0887 -3.9434 H 0 0 0 0 0 0 -6.0600 -1.6364 -3.7687 H 0 0 0 0 0 0 -3.7557 -1.1341 -7.3838 H 0 0 0 0 0 0 -3.4819 -3.5597 -7.5612 H 0 0 0 0 0 0 -5.9149 0.5323 -4.7958 H 0 0 0 0 0 0 -5.3736 0.6793 -6.4447 H 0 0 0 0 0 0 -4.3561 2.8992 -5.9236 H 0 0 0 0 0 0 -4.7531 2.7945 -4.2237 H 0 0 0 0 0 0 -2.8873 4.3291 -4.4435 H 0 0 0 0 0 0 -1.9857 3.2026 -5.4331 H 0 0 0 0 0 0 -1.8176 -0.0784 -1.4002 H 0 0 0 0 0 0 0.2463 3.7053 -1.2409 H 0 0 0 0 0 0 1.0896 0.9767 -0.2415 H 0 0 0 0 0 0 0.2452 2.1590 0.7436 H 0 0 0 0 0 0 0.0169 0.0532 1.5574 H 0 0 0 0 0 0 -2.9122 -0.5100 -3.7088 H 0 0 0 0 0 0 -4.1766 0.4100 -2.9305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 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 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00020337 > 10_R_22_9_12_11 > -14.8215 > 6.52209e-05 > 1 > 10_R_22_9_12_11 > 10_R_22_9_12_11 > ZINC00020337-93 $$$$ ZINC00020469 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5560 5.1568 1.0121 C 0 0 0 0 0 0 -2.4826 3.7516 0.8275 O 0 0 0 0 0 0 -1.2436 3.1741 0.6429 C 0 0 0 0 0 0 -0.0289 3.9035 0.6615 C 0 0 0 0 0 0 1.2028 3.2527 0.4672 C 0 0 0 0 0 0 1.2375 1.8600 0.2489 C 0 0 0 0 0 0 0.0344 1.1307 0.2334 C 0 0 0 0 0 0 -1.2120 1.7770 0.4273 C 0 0 0 0 0 0 -2.4237 1.1163 0.4207 O 0 0 0 0 0 0 -2.4330 -0.2779 0.1537 C 0 0 0 0 0 0 2.7561 0.9764 -0.0020 S 0 0 0 0 0 0 3.9651 2.2529 -0.2466 C 0 0 0 0 0 0 4.7131 2.6611 0.8748 C 0 0 0 0 0 0 5.6829 3.6699 0.7517 C 0 0 0 0 0 0 5.9114 4.2741 -0.4964 C 0 0 0 0 0 0 5.1776 3.8765 -1.6330 C 0 0 0 0 0 0 4.1913 2.8522 -1.5172 C 0 0 0 0 0 0 3.4144 2.4227 -2.6816 C 0 0 0 0 0 0 2.8015 2.0874 -3.6064 N 0 0 0 0 0 0 5.4543 4.5052 -2.7933 N 0 0 0 0 0 0 -3.5998 5.4492 1.1251 H 0 0 0 0 0 0 -2.0276 5.4686 1.9140 H 0 0 0 0 0 0 -2.1550 5.6940 0.1516 H 0 0 0 0 0 0 -0.0143 4.9693 0.8258 H 0 0 0 0 0 0 2.1036 3.8449 0.4965 H 0 0 0 0 0 0 0.0951 0.0670 0.0661 H 0 0 0 0 0 0 -1.8859 -0.8335 0.9164 H 0 0 0 0 0 0 -3.4619 -0.6372 0.1598 H 0 0 0 0 0 0 -2.0129 -0.4992 -0.8284 H 0 0 0 0 0 0 4.5394 2.1964 1.8350 H 0 0 0 0 0 0 6.2535 3.9800 1.6152 H 0 0 0 0 0 0 6.6612 5.0491 -0.5703 H 0 0 0 0 0 0 6.2064 5.1755 -2.8696 H 0 0 0 0 0 0 5.0164 4.2353 -3.6658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00020469 > 43.7334 > 0.000135791 > 1 > ZINC00020469-94 $$$$ ZINC00021531 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1998 -0.0767 0.1401 C 0 0 0 0 0 0 -0.1154 1.4535 0.0972 C 0 0 0 0 0 0 -0.8223 2.1180 1.2884 C 0 0 0 0 0 0 -0.7311 3.6394 1.2379 C 0 0 0 0 0 0 -1.7390 4.3937 0.5859 C 0 0 0 0 0 0 -1.6702 5.7988 0.5654 C 0 0 0 0 0 0 -0.5959 6.4608 1.1851 C 0 0 0 0 0 0 0.4235 5.7255 1.8119 C 0 0 0 0 0 0 0.3607 4.3133 1.8431 C 0 0 0 0 0 0 1.3584 3.6037 2.4532 O 0 0 0 0 0 0 1.5628 6.5071 2.4408 C 0 0 0 0 0 0 1.1293 7.3063 3.6824 C 0 0 0 0 0 0 -0.0719 8.2486 3.5572 C 0 0 0 0 0 0 -0.4516 8.9518 4.7221 C 0 0 0 0 0 0 -1.5360 9.8488 4.7074 C 0 0 0 0 0 0 -2.2570 10.0564 3.5189 C 0 0 0 0 0 0 -1.8912 9.3631 2.3510 C 0 0 0 0 0 0 -0.8106 8.4582 2.3582 C 0 0 0 0 0 0 -0.5209 7.8256 1.1781 O 0 0 0 0 0 0 -2.7897 3.7835 -0.0391 O 0 0 0 0 0 0 -1.2352 -0.4183 0.1191 H 0 0 0 0 0 0 0.3100 -0.5173 -0.7175 H 0 0 0 0 0 0 0.2667 -0.4755 1.0415 H 0 0 0 0 0 0 0.9327 1.7558 0.0753 H 0 0 0 0 0 0 -0.5523 1.8123 -0.8361 H 0 0 0 0 0 0 -1.8688 1.8147 1.3230 H 0 0 0 0 0 0 -0.4025 1.7569 2.2274 H 0 0 0 0 0 0 -2.4426 6.3730 0.0757 H 0 0 0 0 0 0 1.2722 2.6707 2.3404 H 0 0 0 0 0 0 1.9571 7.1908 1.6883 H 0 0 0 0 0 0 2.3922 5.8496 2.6993 H 0 0 0 0 0 0 1.9797 7.8860 4.0418 H 0 0 0 0 0 0 0.8924 6.5941 4.4738 H 0 0 0 0 0 0 0.0957 8.8040 5.6417 H 0 0 0 0 0 0 -1.8127 10.3782 5.6077 H 0 0 0 0 0 0 -3.0891 10.7448 3.5012 H 0 0 0 0 0 0 -2.4451 9.5211 1.4374 H 0 0 0 0 0 0 -2.7206 2.8425 -0.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 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 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 19 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 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 1 0 0 0 12 32 1 0 0 0 12 33 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 20 38 1 0 0 0 M END > ZINC00021531 > 13.927 > 8.71795e-05 > 1 > ZINC00021531-95 $$$$ ZINC00021711 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.1904 -3.5615 -1.7883 C 0 0 0 0 0 0 -2.4383 -2.4194 -1.1984 C 0 0 0 0 0 0 -1.1253 -2.0385 -1.2265 C 0 0 0 0 0 0 -1.0575 -0.8403 -0.4640 C 0 0 0 0 0 0 -2.3233 -0.5671 -0.0230 C 0 0 0 0 0 0 -3.1768 -1.5342 -0.4680 O 0 0 0 0 0 0 -2.9291 0.5147 0.8055 C 0 0 0 0 0 0 0.1598 -0.0607 -0.2095 C 0 0 0 0 0 0 1.4910 -0.4745 -0.2079 C 0 0 0 0 0 0 2.2501 0.6474 0.0657 N 0 0 0 0 0 0 3.6114 0.8148 0.1793 C 0 0 0 0 0 0 3.9361 2.1560 0.4758 C 0 0 0 0 0 0 2.9878 3.1969 0.6362 C 0 0 0 0 0 0 1.6311 2.9786 0.5115 C 0 0 0 0 0 0 1.3205 1.5895 0.2059 C 0 0 0 0 0 0 0.0653 1.3126 0.0759 N 0 0 0 0 0 0 0.8188 4.1245 0.7008 C 0 0 0 0 0 0 1.6109 5.2265 0.9755 C 0 0 0 0 0 0 3.3493 4.8709 1.0040 S 0 0 0 0 0 0 2.0704 -1.7191 -0.4096 N 0 0 0 0 0 0 -3.6501 -4.1645 -1.0053 H 0 0 0 0 0 0 -3.9809 -3.2016 -2.4468 H 0 0 0 0 0 0 -2.5310 -4.2050 -2.3702 H 0 0 0 0 0 0 -0.3202 -2.5428 -1.7376 H 0 0 0 0 0 0 -2.9385 1.4551 0.2547 H 0 0 0 0 0 0 -3.9532 0.2715 1.0873 H 0 0 0 0 0 0 -2.3506 0.6676 1.7164 H 0 0 0 0 0 0 4.2922 -0.0118 0.0479 H 0 0 0 0 0 0 4.9799 2.4034 0.5877 H 0 0 0 0 0 0 -0.2590 4.0934 0.6303 H 0 0 0 0 0 0 1.2757 6.2359 1.1641 H 0 0 0 0 0 0 1.4360 -2.4980 -0.5354 H 0 0 0 0 0 0 3.0342 -2.0061 -0.3782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00021711 > 14.5775 > 5.78423e-05 > 1 > ZINC00021711-96 $$$$ ZINC00021711 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.3124 -3.5263 -1.9436 C 0 0 0 0 0 0 -2.5117 -2.4410 -1.3087 C 0 0 0 0 0 0 -1.2037 -2.0576 -1.3885 C 0 0 0 0 0 0 -1.0594 -0.9286 -0.5322 C 0 0 0 0 0 0 -2.2965 -0.7115 0.0205 C 0 0 0 0 0 0 -3.1847 -1.6257 -0.4547 O 0 0 0 0 0 0 -2.8625 0.2594 1.0050 C 0 0 0 0 0 0 0.1223 -0.1034 -0.2350 C 0 0 0 0 0 0 1.4644 -0.4403 -0.1241 C 0 0 0 0 0 0 2.1862 0.6894 0.1378 N 0 0 0 0 0 0 3.5383 0.8877 0.3326 C 0 0 0 0 0 0 3.9806 2.1924 0.5844 C 0 0 0 0 0 0 3.0512 3.2651 0.6328 C 0 0 0 0 0 0 1.6857 3.0939 0.4393 C 0 0 0 0 0 0 1.3200 1.7023 0.1856 C 0 0 0 0 0 0 0.9150 4.2835 0.5234 C 0 0 0 0 0 0 1.7410 5.3615 0.7874 C 0 0 0 0 0 0 3.4581 4.9407 0.9353 S 0 0 0 0 0 0 2.0132 -1.6590 -0.2393 N 0 0 0 0 0 0 -3.7213 -4.1979 -1.1883 H 0 0 0 0 0 0 -4.1461 -3.1115 -2.5107 H 0 0 0 0 0 0 -2.7022 -4.1183 -2.6260 H 0 0 0 0 0 0 -0.4477 -2.5300 -1.9997 H 0 0 0 0 0 0 -3.1331 1.1970 0.5198 H 0 0 0 0 0 0 -3.7665 -0.1433 1.4647 H 0 0 0 0 0 0 -2.1561 0.4684 1.8083 H 0 0 0 0 0 0 4.2088 0.0408 0.2843 H 0 0 0 0 0 0 5.0335 2.3874 0.7420 H 0 0 0 0 0 0 -0.1570 4.3293 0.3980 H 0 0 0 0 0 0 1.4528 6.3994 0.9076 H 0 0 0 0 0 0 1.4348 -2.4816 -0.3675 H 0 0 0 0 0 0 2.9964 -1.8470 -0.1043 H 0 0 0 0 0 0 0.0752 1.2597 -0.0355 N 0 3 0 0 0 0 -0.7616 1.8225 -0.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 2 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00021711 > 50.6174 > 0.000152382 > 1 > ZINC00021711-97 $$$$ ZINC00021711 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.3124 -3.5263 -1.9436 C 0 0 0 0 0 0 -2.5117 -2.4410 -1.3087 C 0 0 0 0 0 0 -1.2037 -2.0576 -1.3885 C 0 0 0 0 0 0 -1.0594 -0.9286 -0.5322 C 0 0 0 0 0 0 -2.2965 -0.7115 0.0205 C 0 0 0 0 0 0 -3.1847 -1.6257 -0.4547 O 0 0 0 0 0 0 -2.8625 0.2594 1.0050 C 0 0 0 0 0 0 0.1223 -0.1034 -0.2350 C 0 0 0 0 0 0 1.4644 -0.4403 -0.1241 C 0 0 0 0 0 0 2.1862 0.6894 0.1378 N 0 0 0 0 0 0 3.5383 0.8877 0.3326 C 0 0 0 0 0 0 3.9806 2.1924 0.5844 C 0 0 0 0 0 0 3.0512 3.2651 0.6328 C 0 0 0 0 0 0 1.6857 3.0939 0.4393 C 0 0 0 0 0 0 1.3200 1.7023 0.1856 C 0 0 0 0 0 0 0.9150 4.2835 0.5234 C 0 0 0 0 0 0 1.7410 5.3615 0.7874 C 0 0 0 0 0 0 3.4581 4.9407 0.9353 S 0 0 0 0 0 0 2.0132 -1.6590 -0.2393 N 0 0 0 0 0 0 -3.7213 -4.1979 -1.1883 H 0 0 0 0 0 0 -4.1461 -3.1115 -2.5107 H 0 0 0 0 0 0 -2.7022 -4.1183 -2.6260 H 0 0 0 0 0 0 -0.4477 -2.5300 -1.9997 H 0 0 0 0 0 0 -3.1331 1.1970 0.5198 H 0 0 0 0 0 0 -3.7665 -0.1433 1.4647 H 0 0 0 0 0 0 -2.1561 0.4684 1.8083 H 0 0 0 0 0 0 4.2088 0.0408 0.2843 H 0 0 0 0 0 0 5.0335 2.3874 0.7420 H 0 0 0 0 0 0 -0.1570 4.3293 0.3980 H 0 0 0 0 0 0 1.4528 6.3994 0.9076 H 0 0 0 0 0 0 1.4348 -2.4816 -0.3675 H 0 0 0 0 0 0 2.9964 -1.8470 -0.1043 H 0 0 0 0 0 0 0.0752 1.2597 -0.0355 N 0 3 0 0 0 0 -0.7616 1.8225 -0.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 2 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00021711 > 50.6174 > 0.000152382 > 1 > ZINC00021711-98 $$$$ ZINC00022584 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9196 5.8498 -1.4047 C 0 0 0 0 0 0 -0.2057 5.4307 -0.1096 C 0 0 0 0 0 0 -0.8722 6.0471 1.1297 C 0 0 0 0 0 0 -0.1066 3.9073 0.0134 C 0 0 0 0 0 0 -1.3028 3.1546 0.0395 C 0 0 0 0 0 0 -1.2776 1.7518 0.1480 C 0 0 0 0 0 0 -0.0373 1.0921 0.2277 C 0 0 0 0 0 0 1.1626 1.8250 0.2085 C 0 0 0 0 0 0 1.1468 3.2387 0.1039 C 0 0 0 0 0 0 2.4197 3.9809 0.0954 C 0 0 0 0 0 0 2.9160 4.5644 1.2807 C 0 0 0 0 0 0 4.1253 5.2857 1.2734 C 0 0 0 0 0 0 4.8525 5.4286 0.0779 C 0 0 0 0 0 0 4.3680 4.8497 -1.1111 C 0 0 0 0 0 0 3.1566 4.1313 -1.0989 C 0 0 0 0 0 0 6.0220 6.1283 0.0811 O 0 0 0 0 0 0 2.6547 0.9568 0.3171 Cl 0 0 0 0 0 0 -2.5773 0.9668 0.1641 C 0 0 0 0 0 0 -2.5122 -0.2014 0.9562 O 0 0 0 0 0 0 -1.9549 5.5106 -1.4317 H 0 0 0 0 0 0 -0.9275 6.9347 -1.5125 H 0 0 0 0 0 0 -0.4115 5.4385 -2.2775 H 0 0 0 0 0 0 0.7915 5.8641 -0.1678 H 0 0 0 0 0 0 -0.3226 5.7860 2.0348 H 0 0 0 0 0 0 -0.8946 7.1350 1.0631 H 0 0 0 0 0 0 -1.8987 5.7024 1.2539 H 0 0 0 0 0 0 -2.2549 3.6607 -0.0226 H 0 0 0 0 0 0 -0.0021 0.0157 0.3119 H 0 0 0 0 0 0 2.3637 4.4572 2.2028 H 0 0 0 0 0 0 4.4964 5.7273 2.1867 H 0 0 0 0 0 0 4.9142 4.9482 -2.0372 H 0 0 0 0 0 0 2.7884 3.6877 -2.0124 H 0 0 0 0 0 0 6.4620 6.1354 -0.7544 H 0 0 0 0 0 0 -3.3837 1.5981 0.5401 H 0 0 0 0 0 0 -2.8341 0.6920 -0.8598 H 0 0 0 0 0 0 -3.3534 -0.6317 0.9356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00022584 > 5.90134 > 6.54462e-05 > 1 > ZINC00022584-99 $$$$ ZINC00022646 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.1659 0.9154 -2.2854 C 0 0 0 0 0 0 -1.0013 1.1811 -1.3149 C 0 0 0 0 0 0 -0.6512 0.6007 0.0835 C 0 0 0 0 0 0 -1.4561 1.2425 1.1646 C 0 0 0 0 0 0 -2.1916 2.3948 1.1148 C 0 0 0 0 0 0 -2.8291 2.5661 2.3834 C 0 0 0 0 0 0 -2.4318 1.5246 3.1855 C 0 0 0 0 0 0 -1.5923 0.7251 2.4358 N 0 0 0 0 0 0 -1.1694 -0.1349 2.7617 H 0 0 0 0 0 0 -3.7814 3.5960 2.8511 C 0 0 0 0 0 0 -4.7579 3.9069 2.1752 O 0 0 0 0 0 0 -3.4824 4.1278 4.0477 N 0 0 0 0 0 0 -4.1616 5.1216 4.8048 C 0 0 0 0 0 0 -5.1499 5.9840 4.2699 C 0 0 0 0 0 0 -5.7650 6.9536 5.0855 C 0 0 0 0 0 0 -5.3977 7.0775 6.4383 C 0 0 0 0 0 0 -4.4093 6.2318 6.9749 C 0 0 0 0 0 0 -3.7929 5.2618 6.1607 C 0 0 0 0 0 0 -2.2026 3.1927 -0.1341 C 0 0 0 0 0 0 -2.8562 4.2219 -0.2792 O 0 0 0 0 0 0 -1.2491 2.7194 -1.2449 C 0 0 0 0 0 0 -2.2578 0.4684 -1.8622 C 0 0 0 0 0 0 0.3783 -0.1510 -2.3719 H 0 0 0 0 0 0 -0.0573 1.2865 -3.2867 H 0 0 0 0 0 0 1.0824 1.4056 -1.9547 H 0 0 0 0 0 0 -0.7815 -0.4825 0.0982 H 0 0 0 0 0 0 0.4030 0.7790 0.3012 H 0 0 0 0 0 0 -2.6931 1.2668 4.2025 H 0 0 0 0 0 0 -2.6556 3.7364 4.4649 H 0 0 0 0 0 0 -5.4491 5.9291 3.2337 H 0 0 0 0 0 0 -6.5188 7.6046 4.6670 H 0 0 0 0 0 0 -5.8715 7.8227 7.0611 H 0 0 0 0 0 0 -4.1233 6.3278 8.0121 H 0 0 0 0 0 0 -3.0364 4.6231 6.5920 H 0 0 0 0 0 0 -0.3033 3.2329 -1.0744 H 0 0 0 0 0 0 -1.6280 3.0850 -2.1991 H 0 0 0 0 0 0 -3.1151 0.5925 -1.1988 H 0 0 0 0 0 0 -2.5450 0.8597 -2.8390 H 0 0 0 0 0 0 -2.0933 -0.6036 -1.9769 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 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 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 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 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00022646 > 31.5546 > 0.000123055 > 1 > ZINC00022646-100 $$$$ ZINC00022647 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0399 0.9290 -2.4457 C 0 0 0 0 0 0 -0.8892 1.2630 -1.2622 C 0 0 0 0 0 0 -0.1196 1.0520 0.0748 C 0 0 0 0 0 0 -0.6630 1.8959 1.1820 C 0 0 0 0 0 0 -1.5578 2.9281 1.1148 C 0 0 0 0 0 0 -1.7765 3.4143 2.4406 C 0 0 0 0 0 0 -0.9945 2.6646 3.2847 C 0 0 0 0 0 0 -0.3180 1.7438 2.5091 N 0 0 0 0 0 0 0.3401 1.0619 2.8646 H 0 0 0 0 0 0 -2.6107 4.5354 2.9231 C 0 0 0 0 0 0 -2.6195 5.6136 2.3358 O 0 0 0 0 0 0 -3.3322 4.2655 4.0202 N 0 0 0 0 0 0 -4.2175 5.0880 4.7649 C 0 0 0 0 0 0 -4.6968 6.3513 4.3394 C 0 0 0 0 0 0 -5.5831 7.0826 5.1550 C 0 0 0 0 0 0 -6.0005 6.5602 6.3943 C 0 0 0 0 0 0 -5.5324 5.3013 6.8170 C 0 0 0 0 0 0 -4.6471 4.5698 6.0033 C 0 0 0 0 0 0 -4.2005 3.3568 6.4124 F 0 0 0 0 0 0 -2.1224 3.3029 -0.1999 C 0 0 0 0 0 0 -3.1175 4.0096 -0.3409 O 0 0 0 0 0 0 -1.3783 2.7366 -1.4187 C 0 0 0 0 0 0 -2.0956 0.2994 -1.3091 C 0 0 0 0 0 0 0.4106 -0.0951 -2.3860 H 0 0 0 0 0 0 -0.4779 1.0344 -3.4000 H 0 0 0 0 0 0 0.9074 1.5898 -2.4731 H 0 0 0 0 0 0 -0.1163 -0.0008 0.3611 H 0 0 0 0 0 0 0.9280 1.3247 -0.0616 H 0 0 0 0 0 0 -0.8438 2.7167 4.3544 H 0 0 0 0 0 0 -3.2033 3.3374 4.3909 H 0 0 0 0 0 0 -4.4069 6.7780 3.3909 H 0 0 0 0 0 0 -5.9439 8.0460 4.8238 H 0 0 0 0 0 0 -6.6809 7.1226 7.0175 H 0 0 0 0 0 0 -5.8506 4.8922 7.7642 H 0 0 0 0 0 0 -0.5236 3.3906 -1.5896 H 0 0 0 0 0 0 -2.0213 2.8344 -2.2932 H 0 0 0 0 0 0 -2.7731 0.4590 -0.4690 H 0 0 0 0 0 0 -2.6756 0.4306 -2.2235 H 0 0 0 0 0 0 -1.7783 -0.7434 -1.2725 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 8 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 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 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 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00022647 > 22.0693 > 0.000121535 > 1 > ZINC00022647-101 $$$$ 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 $$$$ ZINC00022651 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0888 0.9957 -2.4854 C 0 0 0 0 0 0 -0.9846 1.3112 -1.2716 C 0 0 0 0 0 0 -0.2012 1.0128 0.0406 C 0 0 0 0 0 0 -0.6941 1.8260 1.1934 C 0 0 0 0 0 0 -1.5500 2.8928 1.1876 C 0 0 0 0 0 0 -1.7275 3.3282 2.5369 C 0 0 0 0 0 0 -0.9596 2.5145 3.3331 C 0 0 0 0 0 0 -0.3317 1.6039 2.5060 N 0 0 0 0 0 0 0.3099 0.8860 2.8181 H 0 0 0 0 0 0 -2.5089 4.4583 3.0826 C 0 0 0 0 0 0 -2.4714 5.5669 2.5531 O 0 0 0 0 0 0 -3.2438 4.1620 4.1667 N 0 0 0 0 0 0 -4.0886 5.0005 4.9394 C 0 0 0 0 0 0 -4.7743 4.4802 6.0757 C 0 0 0 0 0 0 -5.5396 5.4335 6.6959 C 0 0 0 0 0 0 -5.4310 6.9800 5.8927 S 0 0 0 0 0 0 -4.3364 6.3296 4.7040 C 0 0 0 0 0 0 -2.1213 3.3468 -0.0989 C 0 0 0 0 0 0 -3.0904 4.0961 -0.1902 O 0 0 0 0 0 0 -1.4200 2.8075 -1.3548 C 0 0 0 0 0 0 -2.2273 0.3962 -1.3384 C 0 0 0 0 0 0 0.2437 -0.0431 -2.4774 H 0 0 0 0 0 0 -0.6181 1.1625 -3.4245 H 0 0 0 0 0 0 0.8025 1.6244 -2.4999 H 0 0 0 0 0 0 -0.2325 -0.0511 0.2801 H 0 0 0 0 0 0 0.8534 1.2528 -0.1031 H 0 0 0 0 0 0 -0.7859 2.5174 4.4004 H 0 0 0 0 0 0 -3.1881 3.1982 4.4479 H 0 0 0 0 0 0 -4.6910 3.4524 6.3978 H 0 0 0 0 0 0 -6.1633 5.3285 7.5719 H 0 0 0 0 0 0 -3.9550 6.9642 3.9135 H 0 0 0 0 0 0 -0.5442 3.4363 -1.5130 H 0 0 0 0 0 0 -2.0736 2.9677 -2.2120 H 0 0 0 0 0 0 -2.8844 0.5437 -0.4801 H 0 0 0 0 0 0 -2.8169 0.5892 -2.2356 H 0 0 0 0 0 0 -1.9492 -0.6583 -1.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00022651 > 23.412 > 0.000101229 > 1 > ZINC00022651-103 $$$$ 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 > ZINC00022657-104 $$$$ ZINC00023041 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.4952 -3.1832 0.7772 C 0 0 0 0 0 0 3.8368 -2.2454 -0.3900 C 0 0 0 0 0 0 2.9633 -2.5413 -1.6236 C 0 0 0 0 0 0 3.7885 -0.7817 0.0542 C 0 0 0 0 0 0 2.6140 -0.0065 -0.0556 C 0 0 0 0 0 0 2.6456 1.3298 0.3765 C 0 0 0 0 0 0 3.7546 1.8716 0.9132 N 0 0 0 0 0 0 4.8508 1.0977 1.0210 C 0 0 0 0 0 0 4.9115 -0.2126 0.6090 N 0 3 0 0 0 0 6.0085 -0.8820 0.7474 O 0 5 0 0 0 0 5.9440 1.6381 1.5595 N 0 0 0 0 0 0 1.4644 2.2102 0.3038 C 0 0 0 0 0 0 0.9315 2.7067 1.5140 C 0 0 0 0 0 0 -0.2143 3.5219 1.5264 C 0 0 0 0 0 0 -0.8496 3.8575 0.3203 C 0 0 0 0 0 0 -0.3309 3.3859 -0.9038 C 0 0 0 0 0 0 0.8319 2.5667 -0.9204 C 0 0 0 0 0 0 1.3402 2.1356 -2.1711 C 0 0 0 0 0 0 0.6980 2.4916 -3.3724 C 0 0 0 0 0 0 -0.4599 3.2885 -3.3440 C 0 0 0 0 0 0 -0.9705 3.7365 -2.1122 C 0 0 0 0 0 0 -1.9572 4.6378 0.3462 F 0 0 0 0 0 0 2.4838 -3.0118 1.1461 H 0 0 0 0 0 0 3.5723 -4.2292 0.4797 H 0 0 0 0 0 0 4.1842 -3.0296 1.6093 H 0 0 0 0 0 0 4.8621 -2.4629 -0.6935 H 0 0 0 0 0 0 3.2170 -1.8792 -2.4522 H 0 0 0 0 0 0 3.1184 -3.5643 -1.9677 H 0 0 0 0 0 0 1.8995 -2.4327 -1.4138 H 0 0 0 0 0 0 1.7015 -0.4172 -0.4598 H 0 0 0 0 0 0 6.0216 2.6158 1.7780 H 0 0 0 0 0 0 6.7663 1.0473 1.5652 H 0 0 0 0 0 0 1.4109 2.4527 2.4487 H 0 0 0 0 0 0 -0.6107 3.8909 2.4606 H 0 0 0 0 0 0 2.2363 1.5373 -2.2349 H 0 0 0 0 0 0 1.0983 2.1569 -4.3187 H 0 0 0 0 0 0 -0.9522 3.5639 -4.2657 H 0 0 0 0 0 0 -1.8554 4.3570 -2.0966 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 12 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 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 22 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M CHG 2 9 1 10 -1 M END > ZINC00023041 > 1.32891 > 0.000173683 > 1 > ZINC00023041-105 $$$$ ZINC00023042 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.9677 -0.0475 1.7219 C 0 0 0 0 0 0 -1.2929 -0.6822 0.4980 C 0 0 0 0 0 0 -2.2243 -0.7285 -0.7212 C 0 0 0 0 0 0 0.0180 0.0247 0.1632 C 0 0 0 0 0 0 1.2560 -0.6344 0.2176 C 0 0 0 0 0 0 2.3874 0.1255 -0.1069 C 0 0 0 0 0 0 2.2755 1.4164 -0.4691 N 0 0 0 0 0 0 1.0609 1.9201 -0.4919 C 0 0 0 0 0 0 -0.0698 1.3208 -0.1910 N 0 0 0 0 0 0 0.9628 3.2201 -0.8553 N 0 0 0 0 0 0 3.7429 -0.4566 -0.1130 C 0 0 0 0 0 0 4.0093 -1.4852 -1.0429 C 0 0 0 0 0 0 5.2743 -2.0964 -1.1135 C 0 0 0 0 0 0 6.2991 -1.6889 -0.2446 C 0 0 0 0 0 0 6.0581 -0.6689 0.6998 C 0 0 0 0 0 0 4.7806 -0.0472 0.7718 C 0 0 0 0 0 0 4.5731 0.9662 1.7401 C 0 0 0 0 0 0 5.6088 1.3564 2.6102 C 0 0 0 0 0 0 6.8690 0.7384 2.5282 C 0 0 0 0 0 0 7.0919 -0.2719 1.5751 C 0 0 0 0 0 0 7.5126 -2.2874 -0.3207 F 0 0 0 0 0 0 -1.0446 -1.9528 0.8259 F 0 0 0 0 0 0 -2.2231 0.9953 1.5317 H 0 0 0 0 0 0 -2.8837 -0.5746 1.9869 H 0 0 0 0 0 0 -1.3039 -0.0731 2.5860 H 0 0 0 0 0 0 -1.7393 -1.2285 -1.5596 H 0 0 0 0 0 0 -3.1448 -1.2664 -0.4967 H 0 0 0 0 0 0 -2.4933 0.2766 -1.0473 H 0 0 0 0 0 0 1.3368 -1.6738 0.5008 H 0 0 0 0 0 0 0.0981 3.6848 -0.6400 H 0 0 0 0 0 0 1.8170 3.7506 -0.8574 H 0 0 0 0 0 0 3.2264 -1.8009 -1.7172 H 0 0 0 0 0 0 5.4637 -2.8782 -1.8340 H 0 0 0 0 0 0 3.6185 1.4645 1.8266 H 0 0 0 0 0 0 5.4350 2.1339 3.3400 H 0 0 0 0 0 0 7.6648 1.0385 3.1949 H 0 0 0 0 0 0 8.0622 -0.7445 1.5171 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 22 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 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 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 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00023042 > -133.292 > 0.000125908 > 1 > ZINC00023042-106 $$$$ ZINC00023046 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2623 1.2170 1.8978 C 0 0 0 0 0 0 -1.8219 -0.2286 1.6072 C 0 0 0 0 0 0 -2.9330 -1.2163 2.0019 C 0 0 0 0 0 0 -1.3879 -0.4368 0.1383 C 0 0 0 0 0 0 -0.0415 0.1850 -0.1929 C 0 0 0 0 0 0 1.1555 -0.5172 0.0071 C 0 0 0 0 0 0 2.3412 0.1673 -0.3020 C 0 0 0 0 0 0 2.3153 1.4248 -0.7804 N 0 0 0 0 0 0 1.1283 1.9728 -0.9324 C 0 0 0 0 0 0 -0.0474 1.4451 -0.6602 N 0 0 0 0 0 0 1.1136 3.2395 -1.4094 N 0 0 0 0 0 0 3.6661 -0.4629 -0.1543 C 0 0 0 0 0 0 3.9732 -1.5512 -0.9996 C 0 0 0 0 0 0 5.2133 -2.2105 -0.9189 C 0 0 0 0 0 0 6.1704 -1.7913 0.0193 C 0 0 0 0 0 0 5.8867 -0.7106 0.8806 C 0 0 0 0 0 0 4.6348 -0.0402 0.7990 C 0 0 0 0 0 0 4.3814 1.0357 1.6854 C 0 0 0 0 0 0 5.3485 1.4387 2.6258 C 0 0 0 0 0 0 6.5841 0.7714 2.6968 C 0 0 0 0 0 0 6.8515 -0.3005 1.8258 C 0 0 0 0 0 0 7.3597 -2.4370 0.0896 F 0 0 0 0 0 0 -2.5479 1.3420 2.9427 H 0 0 0 0 0 0 -1.4582 1.9257 1.6963 H 0 0 0 0 0 0 -3.1152 1.5053 1.2825 H 0 0 0 0 0 0 -0.9611 -0.4516 2.2398 H 0 0 0 0 0 0 -2.6135 -2.2499 1.8645 H 0 0 0 0 0 0 -3.2101 -1.0995 3.0502 H 0 0 0 0 0 0 -3.8318 -1.0635 1.4031 H 0 0 0 0 0 0 -2.1456 -0.0444 -0.5415 H 0 0 0 0 0 0 -1.3159 -1.5026 -0.0803 H 0 0 0 0 0 0 1.1723 -1.5264 0.3910 H 0 0 0 0 0 0 0.2561 3.7502 -1.2904 H 0 0 0 0 0 0 1.9871 3.7365 -1.3838 H 0 0 0 0 0 0 3.2426 -1.8753 -1.7265 H 0 0 0 0 0 0 5.4357 -3.0380 -1.5761 H 0 0 0 0 0 0 3.4446 1.5728 1.6528 H 0 0 0 0 0 0 5.1412 2.2640 3.2916 H 0 0 0 0 0 0 7.3273 1.0814 3.4173 H 0 0 0 0 0 0 7.8028 -0.8100 1.8849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 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 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 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 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00023046 > -104.329 > 8.24472e-05 > 1 > ZINC00023046-107 $$$$ ZINC00023047 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.0520 3.2545 -1.0373 C 0 0 0 0 0 0 6.2159 3.2806 0.2569 C 0 0 0 0 0 0 6.9159 4.1481 1.3209 C 0 0 0 0 0 0 6.1383 1.8373 0.7994 C 0 0 0 0 0 0 4.8278 3.8641 -0.0445 C 0 0 0 0 0 0 3.6301 3.1553 0.1551 C 0 0 0 0 0 0 2.4396 3.8273 -0.1590 C 0 0 0 0 0 0 2.4517 5.0815 -0.6435 N 0 0 0 0 0 0 3.6332 5.6373 -0.7979 C 0 0 0 0 0 0 4.8112 5.1221 -0.5224 N 0 0 0 0 0 0 3.6378 6.9009 -1.2835 N 0 0 0 0 0 0 1.1212 3.1827 -0.0138 C 0 0 0 0 0 0 0.8313 2.0857 -0.8539 C 0 0 0 0 0 0 -0.4013 1.4122 -0.7754 C 0 0 0 0 0 0 -1.3680 1.8256 0.1554 C 0 0 0 0 0 0 -1.1015 2.9149 1.0114 C 0 0 0 0 0 0 0.1427 3.5997 0.9320 C 0 0 0 0 0 0 0.3787 4.6839 1.8130 C 0 0 0 0 0 0 -0.5979 5.0811 2.7460 C 0 0 0 0 0 0 -1.8258 4.3996 2.8149 C 0 0 0 0 0 0 -2.0760 3.3192 1.9492 C 0 0 0 0 0 0 -2.5499 1.1662 0.2238 F 0 0 0 0 0 0 7.1886 4.2584 -1.4417 H 0 0 0 0 0 0 8.0431 2.8339 -0.8685 H 0 0 0 0 0 0 6.5622 2.6598 -1.8088 H 0 0 0 0 0 0 6.3286 4.1935 2.2384 H 0 0 0 0 0 0 7.9019 3.7584 1.5730 H 0 0 0 0 0 0 7.0502 5.1727 0.9715 H 0 0 0 0 0 0 5.6665 1.1655 0.0816 H 0 0 0 0 0 0 7.1314 1.4388 1.0079 H 0 0 0 0 0 0 5.5711 1.7901 1.7296 H 0 0 0 0 0 0 3.5957 2.1469 0.5356 H 0 0 0 0 0 0 4.4904 7.4196 -1.1650 H 0 0 0 0 0 0 2.7601 7.3905 -1.2602 H 0 0 0 0 0 0 1.5695 1.7660 -1.5751 H 0 0 0 0 0 0 -0.6104 0.5781 -1.4286 H 0 0 0 0 0 0 1.3093 5.2319 1.7817 H 0 0 0 0 0 0 -0.4038 5.9129 3.4077 H 0 0 0 0 0 0 -2.5763 4.7051 3.5298 H 0 0 0 0 0 0 -3.0214 2.7988 2.0067 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 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 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 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 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00023047 > -133.465 > 0.000105028 > 1 > ZINC00023047-108 $$$$ ZINC00023114 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.6980 5.2700 1.5120 C 0 0 0 0 0 0 -7.4156 3.9353 1.3989 C 0 0 0 0 0 0 -8.4261 3.7899 0.4259 C 0 0 0 0 0 0 -9.1040 2.5674 0.2819 C 0 0 0 0 0 0 -8.7710 1.4795 1.1069 C 0 0 0 0 0 0 -7.7631 1.6079 2.0850 C 0 0 0 0 0 0 -7.0870 2.8453 2.2464 C 0 0 0 0 0 0 -5.9917 2.9905 3.2940 C 0 0 0 0 0 0 -4.6945 2.6364 2.7496 N 0 0 0 0 0 0 -3.5014 2.6433 3.3776 C 0 0 0 0 0 0 -3.3595 3.0210 4.7307 C 0 0 0 0 0 0 -2.0864 3.0111 5.3423 C 0 0 0 0 0 0 -0.9403 2.6250 4.6126 C 0 0 0 0 0 0 -1.0548 2.2435 3.2602 C 0 0 0 0 0 0 -2.3501 2.2613 2.6646 C 0 0 0 0 0 0 -2.1282 1.8449 1.3642 N 0 0 0 0 0 0 -0.8085 1.6139 1.2490 C 0 0 0 0 0 0 -0.0924 1.8318 2.3510 N 0 0 0 0 0 0 -2.8117 1.7325 0.6366 H 0 0 0 0 0 0 -0.2178 1.1467 -0.0368 C 0 0 0 0 0 0 -7.4247 0.4028 2.9465 C 0 0 0 0 0 0 -5.6166 5.1304 1.4965 H 0 0 0 0 0 0 -6.9567 5.9331 0.6862 H 0 0 0 0 0 0 -6.9706 5.7701 2.4414 H 0 0 0 0 0 0 -8.6873 4.6170 -0.2182 H 0 0 0 0 0 0 -9.8775 2.4628 -0.4648 H 0 0 0 0 0 0 -9.2955 0.5433 0.9825 H 0 0 0 0 0 0 -6.2104 2.3637 4.1585 H 0 0 0 0 0 0 -5.9642 4.0122 3.6726 H 0 0 0 0 0 0 -4.7226 2.3553 1.7816 H 0 0 0 0 0 0 -4.2175 3.3211 5.3143 H 0 0 0 0 0 0 -1.9894 3.3022 6.3787 H 0 0 0 0 0 0 0.0347 2.6156 5.0748 H 0 0 0 0 0 0 -0.6532 0.1906 -0.3270 H 0 0 0 0 0 0 0.8600 1.0169 0.0687 H 0 0 0 0 0 0 -0.4014 1.8775 -0.8242 H 0 0 0 0 0 0 -7.7472 0.5685 3.9745 H 0 0 0 0 0 0 -7.9170 -0.4990 2.5820 H 0 0 0 0 0 0 -6.3504 0.2155 2.9451 H 0 0 0 0 0 0 1 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 21 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00023114 > -7.01938 > 7.69353e-05 > 1 > ZINC00023114-109 $$$$ ZINC00023114 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.6980 5.2700 1.5120 C 0 0 0 0 0 0 -7.4156 3.9353 1.3989 C 0 0 0 0 0 0 -8.4261 3.7899 0.4259 C 0 0 0 0 0 0 -9.1040 2.5674 0.2819 C 0 0 0 0 0 0 -8.7710 1.4795 1.1069 C 0 0 0 0 0 0 -7.7631 1.6079 2.0850 C 0 0 0 0 0 0 -7.0870 2.8453 2.2464 C 0 0 0 0 0 0 -5.9917 2.9905 3.2940 C 0 0 0 0 0 0 -4.6945 2.6364 2.7496 N 0 0 0 0 0 0 -3.5014 2.6433 3.3776 C 0 0 0 0 0 0 -3.3595 3.0210 4.7307 C 0 0 0 0 0 0 -2.0864 3.0111 5.3423 C 0 0 0 0 0 0 -0.9403 2.6250 4.6126 C 0 0 0 0 0 0 -1.0548 2.2435 3.2602 C 0 0 0 0 0 0 -2.3501 2.2613 2.6646 C 0 0 0 0 0 0 -2.1282 1.8449 1.3642 N 0 0 0 0 0 0 -0.8085 1.6139 1.2490 C 0 0 0 0 0 0 -0.0924 1.8318 2.3510 N 0 0 0 0 0 0 -2.8117 1.7325 0.6366 H 0 0 0 0 0 0 -0.2178 1.1467 -0.0368 C 0 0 0 0 0 0 -7.4247 0.4028 2.9465 C 0 0 0 0 0 0 -5.6166 5.1304 1.4965 H 0 0 0 0 0 0 -6.9567 5.9331 0.6862 H 0 0 0 0 0 0 -6.9706 5.7701 2.4414 H 0 0 0 0 0 0 -8.6873 4.6170 -0.2182 H 0 0 0 0 0 0 -9.8775 2.4628 -0.4648 H 0 0 0 0 0 0 -9.2955 0.5433 0.9825 H 0 0 0 0 0 0 -6.2104 2.3637 4.1585 H 0 0 0 0 0 0 -5.9642 4.0122 3.6726 H 0 0 0 0 0 0 -4.7226 2.3553 1.7816 H 0 0 0 0 0 0 -4.2175 3.3211 5.3143 H 0 0 0 0 0 0 -1.9894 3.3022 6.3787 H 0 0 0 0 0 0 0.0347 2.6156 5.0748 H 0 0 0 0 0 0 -0.6532 0.1906 -0.3270 H 0 0 0 0 0 0 0.8600 1.0169 0.0687 H 0 0 0 0 0 0 -0.4014 1.8775 -0.8242 H 0 0 0 0 0 0 -7.7472 0.5685 3.9745 H 0 0 0 0 0 0 -7.9170 -0.4990 2.5820 H 0 0 0 0 0 0 -6.3504 0.2155 2.9451 H 0 0 0 0 0 0 1 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 21 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00023114 > -7.01938 > 7.69353e-05 > 1 > ZINC00023114-110 $$$$ ZINC00023116 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5109 0.9759 -0.0206 C 0 0 0 0 0 0 1.2040 1.7519 -0.0301 C 0 0 0 0 0 0 -0.0095 1.0361 -0.1079 C 0 0 0 0 0 0 -1.2381 1.7170 -0.1325 C 0 0 0 0 0 0 -1.2612 3.1209 -0.0843 C 0 0 0 0 0 0 -0.0582 3.8541 -0.0062 C 0 0 0 0 0 0 1.1851 3.1700 0.0350 C 0 0 0 0 0 0 2.4895 3.9522 0.1103 C 0 0 0 0 0 0 2.9912 4.2685 -1.2135 N 0 0 0 0 0 0 4.1129 4.9455 -1.5326 C 0 0 0 0 0 0 4.9905 5.4613 -0.5540 C 0 0 0 0 0 0 6.1533 6.1639 -0.9402 C 0 0 0 0 0 0 6.4551 6.3605 -2.3059 C 0 0 0 0 0 0 5.5956 5.8558 -3.3028 C 0 0 0 0 0 0 4.4278 5.1500 -2.8889 C 0 0 0 0 0 0 3.8120 4.7937 -4.0756 N 0 0 0 0 0 0 4.5818 5.2672 -5.0713 C 0 0 0 0 0 0 5.6767 5.9202 -4.6853 N 0 0 0 0 0 0 2.9557 4.2809 -4.1882 H 0 0 0 0 0 0 4.2086 5.0594 -6.4989 C 0 0 0 0 0 0 -0.1285 5.3721 0.0293 C 0 0 0 0 0 0 -2.3972 1.0220 -0.2095 F 0 0 0 0 0 0 3.1995 1.3672 -0.7703 H 0 0 0 0 0 0 2.9873 1.0450 0.9575 H 0 0 0 0 0 0 2.3500 -0.0798 -0.2405 H 0 0 0 0 0 0 -0.0104 -0.0429 -0.1516 H 0 0 0 0 0 0 -2.2143 3.6279 -0.1099 H 0 0 0 0 0 0 2.3462 4.8722 0.6772 H 0 0 0 0 0 0 3.2397 3.3840 0.6603 H 0 0 0 0 0 0 2.4125 3.9296 -1.9664 H 0 0 0 0 0 0 4.7874 5.3274 0.4985 H 0 0 0 0 0 0 6.8181 6.5544 -0.1826 H 0 0 0 0 0 0 7.3421 6.8965 -2.6066 H 0 0 0 0 0 0 4.1563 3.9943 -6.7244 H 0 0 0 0 0 0 3.2418 5.5174 -6.7072 H 0 0 0 0 0 0 4.9535 5.5140 -7.1533 H 0 0 0 0 0 0 0.5331 5.8084 -0.7199 H 0 0 0 0 0 0 -1.1380 5.7298 -0.1746 H 0 0 0 0 0 0 0.1663 5.7437 1.0108 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 27 1 0 0 0 6 7 1 0 0 0 6 21 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00023116 > -4.09858 > 7.97859e-05 > 1 > ZINC00023116-111 $$$$ ZINC00023116 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5109 0.9759 -0.0206 C 0 0 0 0 0 0 1.2040 1.7519 -0.0301 C 0 0 0 0 0 0 -0.0095 1.0361 -0.1079 C 0 0 0 0 0 0 -1.2381 1.7170 -0.1325 C 0 0 0 0 0 0 -1.2612 3.1209 -0.0843 C 0 0 0 0 0 0 -0.0582 3.8541 -0.0062 C 0 0 0 0 0 0 1.1851 3.1700 0.0350 C 0 0 0 0 0 0 2.4895 3.9522 0.1103 C 0 0 0 0 0 0 2.9912 4.2685 -1.2135 N 0 0 0 0 0 0 4.1129 4.9455 -1.5326 C 0 0 0 0 0 0 4.9905 5.4613 -0.5540 C 0 0 0 0 0 0 6.1533 6.1639 -0.9402 C 0 0 0 0 0 0 6.4551 6.3605 -2.3059 C 0 0 0 0 0 0 5.5956 5.8558 -3.3028 C 0 0 0 0 0 0 4.4278 5.1500 -2.8889 C 0 0 0 0 0 0 3.8120 4.7937 -4.0756 N 0 0 0 0 0 0 4.5818 5.2672 -5.0713 C 0 0 0 0 0 0 5.6767 5.9202 -4.6853 N 0 0 0 0 0 0 2.9557 4.2809 -4.1882 H 0 0 0 0 0 0 4.2086 5.0594 -6.4989 C 0 0 0 0 0 0 -0.1285 5.3721 0.0293 C 0 0 0 0 0 0 -2.3972 1.0220 -0.2095 F 0 0 0 0 0 0 3.1995 1.3672 -0.7703 H 0 0 0 0 0 0 2.9873 1.0450 0.9575 H 0 0 0 0 0 0 2.3500 -0.0798 -0.2405 H 0 0 0 0 0 0 -0.0104 -0.0429 -0.1516 H 0 0 0 0 0 0 -2.2143 3.6279 -0.1099 H 0 0 0 0 0 0 2.3462 4.8722 0.6772 H 0 0 0 0 0 0 3.2397 3.3840 0.6603 H 0 0 0 0 0 0 2.4125 3.9296 -1.9664 H 0 0 0 0 0 0 4.7874 5.3274 0.4985 H 0 0 0 0 0 0 6.8181 6.5544 -0.1826 H 0 0 0 0 0 0 7.3421 6.8965 -2.6066 H 0 0 0 0 0 0 4.1563 3.9943 -6.7244 H 0 0 0 0 0 0 3.2418 5.5174 -6.7072 H 0 0 0 0 0 0 4.9535 5.5140 -7.1533 H 0 0 0 0 0 0 0.5331 5.8084 -0.7199 H 0 0 0 0 0 0 -1.1380 5.7298 -0.1746 H 0 0 0 0 0 0 0.1663 5.7437 1.0108 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 27 1 0 0 0 6 7 1 0 0 0 6 21 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00023116 > -4.09858 > 7.97859e-05 > 1 > ZINC00023116-112 $$$$ ZINC00023395 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1394 5.1174 0.8562 C 0 0 0 0 0 0 0.0220 3.5796 0.8125 C 0 0 1 0 0 0 -0.0727 3.2349 1.8432 H 0 0 0 0 0 0 -1.2573 3.1331 0.0622 C 0 0 0 0 0 0 -1.2501 1.6239 -0.2089 C 0 0 0 0 0 0 -2.2952 0.9919 -0.3171 O 0 0 0 0 0 0 -0.0377 1.0542 -0.3436 N 0 0 0 0 0 0 1.1763 1.7014 -0.2842 N 0 0 0 0 0 0 1.2455 2.8890 0.2184 C 0 0 0 0 0 0 2.5104 3.6178 0.1515 C 0 0 0 0 0 0 3.0337 4.1831 -0.9708 C 0 0 0 0 0 0 2.6890 4.3170 -2.3427 C 0 0 0 0 0 0 3.5359 5.0072 -3.1825 C 0 0 0 0 0 0 4.7357 5.5782 -2.6846 C 0 0 0 0 0 0 5.0725 5.4488 -1.3541 C 0 0 0 0 0 0 4.2376 4.7669 -0.5253 N 0 0 0 0 0 0 4.4440 4.5603 0.8234 N 0 0 0 0 0 0 3.4004 3.8590 1.2265 C 0 0 0 0 0 0 3.2776 3.4034 2.6574 C 0 0 0 0 0 0 4.3878 2.4064 3.0169 C 0 0 0 0 0 0 3.2377 4.5928 3.6280 C 0 0 0 0 0 0 0.2824 5.5354 -0.1410 H 0 0 0 0 0 0 -0.7639 5.5633 1.2728 H 0 0 0 0 0 0 0.9718 5.4461 1.4778 H 0 0 0 0 0 0 -2.1502 3.3962 0.6294 H 0 0 0 0 0 0 -1.3294 3.6379 -0.9014 H 0 0 0 0 0 0 0.0052 0.0746 -0.5820 H 0 0 0 0 0 0 1.7706 3.8662 -2.7024 H 0 0 0 0 0 0 3.2806 5.1106 -4.2342 H 0 0 0 0 0 0 5.3985 6.1198 -3.3539 H 0 0 0 0 0 0 5.9719 5.8562 -0.9065 H 0 0 0 0 0 0 2.3347 2.8710 2.7816 H 0 0 0 0 0 0 4.2798 2.0427 4.0385 H 0 0 0 0 0 0 4.3625 1.5431 2.3512 H 0 0 0 0 0 0 5.3732 2.8648 2.9259 H 0 0 0 0 0 0 2.4098 5.2617 3.3951 H 0 0 0 0 0 0 3.1149 4.2586 4.6580 H 0 0 0 0 0 0 4.1580 5.1755 3.5733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 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 9 2 0 0 0 9 10 1 0 0 0 10 18 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 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 18 19 1 0 0 0 19 20 1 0 0 0 19 21 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 END > ZINC00023395 > 2_S_9_4_1_3 > -2.51807 > 0.000133247 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00023395-113 $$$$ ZINC00023979 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9007 1.0521 6.1163 C 0 0 0 0 0 0 -1.4630 1.3185 7.3792 C 0 0 0 0 0 0 -0.6677 1.8623 8.4058 C 0 0 0 0 0 0 0.6922 2.1368 8.1665 C 0 0 0 0 0 0 1.2552 1.8705 6.9036 C 0 0 0 0 0 0 0.4646 1.3278 5.8672 C 0 0 0 0 0 0 1.0976 1.0352 4.5067 C 0 0 1 0 0 0 2.1528 1.3099 4.5220 H 0 0 0 0 0 0 0.9450 -0.4206 4.0559 C 0 0 0 0 0 0 0.2080 -0.2910 2.7336 C 0 0 0 0 0 0 -0.0962 -1.2790 2.0680 O 0 0 0 0 0 0 -0.0456 0.9910 2.4237 N 0 0 0 0 0 0 0.4337 1.8135 3.3699 C 0 0 0 0 0 0 0.3798 3.0433 3.3573 O 0 0 0 0 0 0 -0.7505 1.4631 1.2132 C 0 0 0 0 0 0 0.0047 1.1105 -0.0889 C 0 0 0 0 0 0 -0.7245 1.6760 -1.3184 C 0 0 0 0 0 0 -2.1828 1.1914 -1.3732 C 0 0 0 0 0 0 -2.9366 1.5402 -0.0791 C 0 0 0 0 0 0 -2.2159 0.9743 1.1551 C 0 0 0 0 0 0 -1.2030 2.1165 9.6064 N 0 0 0 0 0 0 -1.5313 0.6364 5.3439 H 0 0 0 0 0 0 -2.5072 1.1011 7.5499 H 0 0 0 0 0 0 1.3145 2.5523 8.9456 H 0 0 0 0 0 0 2.3000 2.0904 6.7393 H 0 0 0 0 0 0 1.9105 -0.9011 3.8997 H 0 0 0 0 0 0 0.3633 -1.0287 4.7488 H 0 0 0 0 0 0 -0.7987 2.5536 1.2475 H 0 0 0 0 0 0 0.0963 0.0292 -0.2001 H 0 0 0 0 0 0 1.0205 1.5062 -0.0540 H 0 0 0 0 0 0 -0.7015 2.7664 -1.2892 H 0 0 0 0 0 0 -0.2006 1.3816 -2.2285 H 0 0 0 0 0 0 -2.6904 1.6351 -2.2306 H 0 0 0 0 0 0 -2.2035 0.1116 -1.5284 H 0 0 0 0 0 0 -3.0254 2.6237 0.0127 H 0 0 0 0 0 0 -3.9544 1.1511 -0.1256 H 0 0 0 0 0 0 -2.7490 1.2751 2.0579 H 0 0 0 0 0 0 -2.2570 -0.1152 1.1187 H 0 0 0 0 0 0 -0.6910 2.6540 10.2906 H 0 0 0 0 0 0 -2.2032 2.0801 9.7385 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 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 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 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 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00023979 > 7_R_13_6_9_8 > 16.6972 > 0.000101763 > 1 > 7_R_13_6_9_8 > 7_R_13_6_9_8 > ZINC00023979-114 $$$$ ZINC00024177 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.9735 3.7105 -0.3287 C 0 0 0 0 0 0 3.5410 3.2052 -0.6127 C 0 0 0 0 0 0 3.4966 1.6662 -0.5166 C 0 0 0 0 0 0 2.4228 3.9291 0.2122 C 0 0 1 0 0 0 1.0371 3.2914 0.0129 C 0 0 0 0 0 0 0.5252 2.3322 0.9190 C 0 0 0 0 0 0 -0.7396 1.7476 0.7133 C 0 0 0 0 0 0 -1.5163 2.1092 -0.4059 C 0 0 0 0 0 0 -1.0135 3.0621 -1.3224 C 0 0 0 0 0 0 0.2537 3.6430 -1.1116 C 0 0 0 0 0 0 -1.7832 3.4262 -2.4439 C 0 0 0 0 0 0 -3.0487 2.8456 -2.6543 C 0 0 0 0 0 0 -3.5632 1.8893 -1.7425 C 0 0 0 0 0 0 -2.7855 1.5283 -0.6195 C 0 0 0 0 0 0 -3.2665 0.6139 0.2599 F 0 0 0 0 0 0 -4.7925 1.2786 -1.8826 O 0 0 0 0 0 0 -5.5945 1.6236 -3.0019 C 0 0 0 0 0 0 2.7704 4.1564 1.6832 C 0 0 0 0 0 0 2.6082 5.3044 2.4367 C 0 0 0 0 0 0 3.0404 4.9932 3.7165 N 0 0 0 0 0 0 3.0435 5.6017 4.5226 H 0 0 0 0 0 0 3.4271 3.7173 3.7009 C 0 0 0 0 0 0 3.2894 3.1512 2.5103 N 0 0 0 0 0 0 2.4456 5.2407 -0.3163 O 0 0 0 0 0 0 5.0612 4.7877 -0.4648 H 0 0 0 0 0 0 5.2910 3.4746 0.6873 H 0 0 0 0 0 0 5.6897 3.2444 -1.0055 H 0 0 0 0 0 0 3.3352 3.4116 -1.6647 H 0 0 0 0 0 0 2.5511 1.2641 -0.8808 H 0 0 0 0 0 0 4.2853 1.2106 -1.1150 H 0 0 0 0 0 0 3.6262 1.3282 0.5116 H 0 0 0 0 0 0 1.1029 2.0283 1.7791 H 0 0 0 0 0 0 -1.1115 1.0175 1.4178 H 0 0 0 0 0 0 0.6330 4.3680 -1.8172 H 0 0 0 0 0 0 -1.4062 4.1541 -3.1479 H 0 0 0 0 0 0 -3.6060 3.1524 -3.5253 H 0 0 0 0 0 0 -5.8532 2.6832 -2.9960 H 0 0 0 0 0 0 -5.0969 1.3764 -3.9406 H 0 0 0 0 0 0 -6.5252 1.0577 -2.9642 H 0 0 0 0 0 0 2.2089 6.2711 2.1630 H 0 0 0 0 0 0 3.8059 3.1945 4.5678 H 0 0 0 0 0 0 3.2771 5.5975 -0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00024177 > 4_R_24_18_5_2 > 26.8105 > 6.04893e-05 > 1 > 4_R_24_18_5_2 > 4_R_24_18_5_2 > ZINC00024177-115 $$$$ ZINC00024177 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.1024 3.2858 -0.3411 C 0 0 0 0 0 0 3.6595 2.7310 -0.4133 C 0 0 0 0 0 0 3.6529 1.3075 0.1808 C 0 0 0 0 0 0 2.5493 3.6942 0.1437 C 0 0 1 0 0 0 1.1286 3.1338 -0.0988 C 0 0 0 0 0 0 0.6096 2.0702 0.6807 C 0 0 0 0 0 0 -0.6892 1.5717 0.4678 C 0 0 0 0 0 0 -1.5009 2.1155 -0.5455 C 0 0 0 0 0 0 -0.9940 3.1566 -1.3554 C 0 0 0 0 0 0 0.3077 3.6535 -1.1350 C 0 0 0 0 0 0 -1.7958 3.6897 -2.3844 C 0 0 0 0 0 0 -3.0962 3.1933 -2.6006 C 0 0 0 0 0 0 -3.6153 2.1530 -1.7893 C 0 0 0 0 0 0 -2.8050 1.6205 -0.7626 C 0 0 0 0 0 0 -3.2840 0.6252 0.0240 F 0 0 0 0 0 0 -4.8777 1.6185 -1.9374 O 0 0 0 0 0 0 -5.7028 2.1085 -2.9841 C 0 0 0 0 0 0 2.8032 4.0750 1.5948 C 0 0 0 0 0 0 2.2808 3.7021 2.8157 C 0 0 0 0 0 0 2.9241 4.4385 3.7812 N 0 0 0 0 0 0 2.7491 4.3771 4.7816 H 0 0 0 0 0 0 3.8112 5.2615 3.2126 C 0 0 0 0 0 0 2.7294 4.8803 -0.6049 O 0 0 0 0 0 0 5.1913 4.2700 -0.8016 H 0 0 0 0 0 0 5.4680 3.3489 0.6831 H 0 0 0 0 0 0 5.7899 2.6340 -0.8821 H 0 0 0 0 0 0 3.4452 2.6040 -1.4767 H 0 0 0 0 0 0 2.7609 0.7511 -0.1051 H 0 0 0 0 0 0 4.4956 0.7243 -0.1929 H 0 0 0 0 0 0 3.7227 1.3178 1.2684 H 0 0 0 0 0 0 1.2092 1.5936 1.4397 H 0 0 0 0 0 0 -1.0625 0.7571 1.0739 H 0 0 0 0 0 0 0.6641 4.4303 -1.7958 H 0 0 0 0 0 0 -1.4228 4.4818 -3.0180 H 0 0 0 0 0 0 -3.6790 3.6281 -3.3982 H 0 0 0 0 0 0 -5.9216 3.1695 -2.8569 H 0 0 0 0 0 0 -5.2467 1.9467 -3.9617 H 0 0 0 0 0 0 -6.6527 1.5738 -2.9725 H 0 0 0 0 0 0 1.5058 2.9883 3.0684 H 0 0 0 0 0 0 4.4582 5.9662 3.7140 H 0 0 0 0 0 0 1.9147 5.3605 -0.5656 H 0 0 0 0 0 0 3.7268 5.0477 1.8954 N 0 3 0 0 0 0 4.2499 5.5304 1.1680 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 18 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 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 42 2 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00024177 > 4_R_23_18_5_2 > 62.3946 > 0.00015231 > 1 > 4_R_23_18_5_2 > 4_R_23_18_5_2 > ZINC00024177-116 $$$$ ZINC00024177 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8223 2.9945 -1.1237 C 0 0 0 0 0 0 3.6684 2.4799 -0.2318 C 0 0 0 0 0 0 4.2858 1.7167 0.9616 C 0 0 0 0 0 0 2.5844 3.5628 0.1609 C 0 0 1 0 0 0 1.1725 3.0293 -0.1578 C 0 0 0 0 0 0 0.7273 1.8114 0.4098 C 0 0 0 0 0 0 -0.5565 1.3046 0.1322 C 0 0 0 0 0 0 -1.4244 2.0047 -0.7284 C 0 0 0 0 0 0 -0.9936 3.2191 -1.3111 C 0 0 0 0 0 0 0.2929 3.7229 -1.0276 C 0 0 0 0 0 0 -1.8553 3.9206 -2.1768 C 0 0 0 0 0 0 -3.1402 3.4185 -2.4599 C 0 0 0 0 0 0 -3.5828 2.2029 -1.8798 C 0 0 0 0 0 0 -2.7132 1.5032 -1.0138 C 0 0 0 0 0 0 -3.1230 0.3378 -0.4533 F 0 0 0 0 0 0 -4.8255 1.6496 -2.1098 O 0 0 0 0 0 0 -5.7204 2.3334 -2.9738 C 0 0 0 0 0 0 2.6730 3.9883 1.6035 C 0 0 0 0 0 0 1.9289 3.6949 2.7303 C 0 0 0 0 0 0 2.4528 4.3683 3.8373 N 0 0 0 0 0 0 4.3694 5.2709 1.4576 H 0 0 0 0 0 0 3.4852 5.0453 3.3541 C 0 0 0 0 0 0 3.6566 4.8613 2.0447 N 0 0 0 0 0 0 2.8483 4.7251 -0.6001 O 0 0 0 0 0 0 4.4497 3.3903 -2.0693 H 0 0 0 0 0 0 5.3858 3.7849 -0.6277 H 0 0 0 0 0 0 5.5199 2.1942 -1.3704 H 0 0 0 0 0 0 3.1712 1.7361 -0.8563 H 0 0 0 0 0 0 3.5251 1.2917 1.6147 H 0 0 0 0 0 0 4.9081 0.8907 0.6173 H 0 0 0 0 0 0 4.9163 2.3646 1.5707 H 0 0 0 0 0 0 1.3704 1.2540 1.0730 H 0 0 0 0 0 0 -0.8747 0.3744 0.5814 H 0 0 0 0 0 0 0.5958 4.6454 -1.4988 H 0 0 0 0 0 0 -1.5361 4.8483 -2.6296 H 0 0 0 0 0 0 -3.7686 3.9866 -3.1277 H 0 0 0 0 0 0 -5.9663 3.3246 -2.5905 H 0 0 0 0 0 0 -5.3114 2.4247 -3.9809 H 0 0 0 0 0 0 -6.6502 1.7692 -3.0466 H 0 0 0 0 0 0 1.0623 3.0583 2.8358 H 0 0 0 0 0 0 4.1171 5.6800 3.9592 H 0 0 0 0 0 0 2.2058 5.3629 -0.3317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 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 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 22 23 1 0 0 0 24 42 1 0 0 0 M END > ZINC00024177 > 4_R_24_18_5_2 > 9.9089 > 0.000110062 > 1 > 4_R_24_18_5_2 > 4_R_24_18_5_2 > ZINC00024177-117 $$$$ ZINC00024178 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2774 1.2809 0.9692 C 0 0 0 0 0 0 5.8564 1.8597 0.8291 C 0 0 0 0 0 0 4.9481 1.1520 -0.2046 C 0 0 1 0 0 0 3.5627 1.8234 -0.2550 C 0 0 0 0 0 0 3.4324 3.1635 -0.6902 C 0 0 0 0 0 0 2.1753 3.7964 -0.7330 C 0 0 0 0 0 0 1.0207 3.1002 -0.3283 C 0 0 0 0 0 0 -0.2421 3.7256 -0.3665 C 0 0 0 0 0 0 -1.4024 3.0386 0.0432 C 0 0 0 0 0 0 -1.2817 1.7016 0.4979 C 0 0 0 0 0 0 -0.0222 1.0719 0.5374 C 0 0 0 0 0 0 1.1323 1.7655 0.1237 C 0 0 0 0 0 0 2.3940 1.1369 0.1613 C 0 0 0 0 0 0 -2.5927 3.7291 -0.0280 O 0 0 0 0 0 0 -3.7781 3.0655 0.3849 C 0 0 0 0 0 0 5.6066 1.0510 -1.5782 C 0 0 0 0 0 0 6.0905 -0.0705 -2.2290 C 0 0 0 0 0 0 6.6033 0.3739 -3.4379 N 0 0 0 0 0 0 7.0417 -0.1845 -4.1563 H 0 0 0 0 0 0 6.4283 1.6948 -3.4771 C 0 0 0 0 0 0 5.8402 2.1690 -2.3886 N 0 0 0 0 0 0 4.8463 -0.1901 0.2282 O 0 0 0 0 0 0 7.8448 1.8294 1.7204 H 0 0 0 0 0 0 7.2510 0.2345 1.2736 H 0 0 0 0 0 0 7.8272 1.3436 0.0300 H 0 0 0 0 0 0 5.9534 2.9099 0.5537 H 0 0 0 0 0 0 5.3671 1.8486 1.8035 H 0 0 0 0 0 0 4.3059 3.7168 -1.0033 H 0 0 0 0 0 0 2.1052 4.8179 -1.0774 H 0 0 0 0 0 0 -0.3300 4.7450 -0.7117 H 0 0 0 0 0 0 -2.1406 1.1356 0.8231 H 0 0 0 0 0 0 0.0519 0.0530 0.8876 H 0 0 0 0 0 0 2.4532 0.1230 0.5267 H 0 0 0 0 0 0 -3.9750 2.1838 -0.2265 H 0 0 0 0 0 0 -3.7269 2.7745 1.4350 H 0 0 0 0 0 0 -4.6262 3.7407 0.2715 H 0 0 0 0 0 0 6.1240 -1.1062 -1.9230 H 0 0 0 0 0 0 6.7387 2.3172 -4.3045 H 0 0 0 0 0 0 4.3910 -0.6358 -0.4677 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 16 1 0 0 0 3 22 1 0 0 0 4 13 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 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 14 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024178 > 3_R_22_16_4_2 > 10.0979 > 7.80051e-05 > 1 > 3_R_22_16_4_2 > 3_R_22_16_4_2 > ZINC00024178-118 $$$$ ZINC00024178 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.5711 1.4097 0.5940 C 0 0 0 0 0 0 6.1931 2.1000 0.5606 C 0 0 0 0 0 0 5.0309 1.2500 -0.0196 C 0 0 1 0 0 0 3.6667 1.9484 0.0531 C 0 0 0 0 0 0 3.5349 3.3470 0.2414 C 0 0 0 0 0 0 2.2625 3.9501 0.2662 C 0 0 0 0 0 0 1.1030 3.1681 0.1028 C 0 0 0 0 0 0 -0.1719 3.7684 0.1243 C 0 0 0 0 0 0 -1.3385 2.9944 -0.0343 C 0 0 0 0 0 0 -1.2130 1.5947 -0.2171 C 0 0 0 0 0 0 0.0588 0.9891 -0.2401 C 0 0 0 0 0 0 1.2198 1.7715 -0.0813 C 0 0 0 0 0 0 2.4944 1.1719 -0.1050 C 0 0 0 0 0 0 -2.5389 3.6682 -0.0007 O 0 0 0 0 0 0 -3.7377 2.9133 -0.1048 C 0 0 0 0 0 0 5.3222 0.8920 -1.4551 C 0 0 0 0 0 0 5.9050 -0.2264 -2.0001 C 0 0 0 0 0 0 5.9140 -0.0588 -3.3624 N 0 0 0 0 0 0 6.2797 -0.7307 -4.0326 H 0 0 0 0 0 0 5.3523 1.1144 -3.6795 C 0 0 0 0 0 0 5.0015 0.0709 0.7498 O 0 0 0 0 0 0 8.3194 2.0696 1.0344 H 0 0 0 0 0 0 7.5542 0.4989 1.1937 H 0 0 0 0 0 0 7.9202 1.1473 -0.4043 H 0 0 0 0 0 0 6.3073 3.0168 -0.0181 H 0 0 0 0 0 0 5.9447 2.4107 1.5769 H 0 0 0 0 0 0 4.3917 3.9891 0.3781 H 0 0 0 0 0 0 2.1763 5.0176 0.4176 H 0 0 0 0 0 0 -0.2700 4.8349 0.2671 H 0 0 0 0 0 0 -2.0795 0.9629 -0.3403 H 0 0 0 0 0 0 0.1314 -0.0801 -0.3764 H 0 0 0 0 0 0 2.5749 0.1029 -0.2482 H 0 0 0 0 0 0 -3.8009 2.3952 -1.0626 H 0 0 0 0 0 0 -3.8249 2.1885 0.7057 H 0 0 0 0 0 0 -4.5931 3.5857 -0.0379 H 0 0 0 0 0 0 6.2906 -1.1052 -1.4932 H 0 0 0 0 0 0 5.2053 1.5119 -4.6727 H 0 0 0 0 0 0 4.7619 0.3068 1.6351 H 0 0 0 0 0 0 4.9913 1.6897 -2.5246 N 0 3 0 0 0 0 4.4934 2.5712 -2.4370 H 0 0 0 0 0 0 1 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 16 1 0 0 0 3 21 1 0 0 0 4 13 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 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 14 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 39 2 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00024178 > 3_R_21_16_4_2 > 40.0252 > 7.20766e-05 > 1 > 3_R_21_16_4_2 > 3_R_21_16_4_2 > ZINC00024178-119 $$$$ ZINC00024178 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2816 1.1928 1.0593 C 0 0 0 0 0 0 5.8772 1.7886 0.8489 C 0 0 0 0 0 0 4.9599 1.0918 -0.1931 C 0 0 1 0 0 0 3.5890 1.7964 -0.1986 C 0 0 0 0 0 0 3.5036 3.1742 -0.5140 C 0 0 0 0 0 0 2.2618 3.8371 -0.5397 C 0 0 0 0 0 0 1.0798 3.1316 -0.2441 C 0 0 0 0 0 0 -0.1682 3.7866 -0.2678 C 0 0 0 0 0 0 -1.3566 3.0903 0.0303 C 0 0 0 0 0 0 -1.2799 1.7133 0.3571 C 0 0 0 0 0 0 -0.0354 1.0538 0.3820 C 0 0 0 0 0 0 1.1476 1.7572 0.0810 C 0 0 0 0 0 0 2.3938 1.0983 0.1039 C 0 0 0 0 0 0 -2.5292 3.8119 -0.0184 O 0 0 0 0 0 0 -3.7419 3.1424 0.2946 C 0 0 0 0 0 0 5.5351 1.0459 -1.5885 C 0 0 0 0 0 0 6.7155 0.5231 -2.0805 C 0 0 0 0 0 0 6.7759 0.6806 -3.4678 N 0 0 0 0 0 0 3.9407 1.9156 -2.7194 H 0 0 0 0 0 0 5.6316 1.2699 -3.7804 C 0 0 0 0 0 0 4.8582 1.4914 -2.7172 N 0 0 0 0 0 0 4.8437 -0.2347 0.2634 O 0 0 0 0 0 0 7.7586 1.6452 1.9284 H 0 0 0 0 0 0 7.2437 0.1170 1.2322 H 0 0 0 0 0 0 7.9327 1.3829 0.2081 H 0 0 0 0 0 0 6.0044 2.8395 0.5911 H 0 0 0 0 0 0 5.3639 1.7831 1.8118 H 0 0 0 0 0 0 4.3994 3.7310 -0.7487 H 0 0 0 0 0 0 2.2213 4.8890 -0.7842 H 0 0 0 0 0 0 -0.2247 4.8365 -0.5145 H 0 0 0 0 0 0 -2.1619 1.1388 0.5939 H 0 0 0 0 0 0 0.0044 0.0045 0.6353 H 0 0 0 0 0 0 2.4208 0.0512 0.3654 H 0 0 0 0 0 0 -3.9380 2.3263 -0.4021 H 0 0 0 0 0 0 -3.7314 2.7542 1.3139 H 0 0 0 0 0 0 -4.5708 3.8460 0.2189 H 0 0 0 0 0 0 7.5192 0.0336 -1.5499 H 0 0 0 0 0 0 5.3531 1.5320 -4.7913 H 0 0 0 0 0 0 4.4168 -0.7238 -0.4221 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 16 1 0 0 0 3 22 1 0 0 0 4 13 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 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 14 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 21 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024178 > 3_R_22_16_4_2 > -2.49798 > 9.17863e-05 > 1 > 3_R_22_16_4_2 > 3_R_22_16_4_2 > ZINC00024178-120 $$$$ ZINC00024360 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.6264 3.9778 -0.9021 C 0 0 0 0 0 0 -2.5236 2.9728 -0.1578 C 0 0 1 0 0 0 -3.5038 3.4527 -0.1813 H 0 0 0 0 0 0 -2.7013 1.6373 -0.9078 C 0 0 0 0 0 0 -3.7874 0.7601 -0.2615 C 0 0 0 0 0 0 -3.5440 0.5497 1.2539 C 0 0 1 0 0 0 -2.5819 0.0432 1.3503 H 0 0 0 0 0 0 -3.4100 1.9394 1.9308 C 0 0 0 0 0 0 -2.2264 2.7624 1.3589 C 0 0 1 0 0 0 -2.2430 3.7422 1.8395 H 0 0 0 0 0 0 -0.9306 2.1465 1.7247 N 0 0 0 0 0 0 0.2302 2.2390 0.8452 C 0 0 0 0 0 0 -0.6736 1.7887 3.0038 C 0 0 0 0 0 0 -0.1453 0.5282 3.3684 C 0 0 0 0 0 0 0.2678 -0.6981 2.7444 C 0 0 0 0 0 0 0.6890 -1.5668 3.7145 C 0 0 0 0 0 0 0.5504 -0.9214 4.9367 N 0 0 0 0 0 0 0.7815 -1.3212 5.8323 H 0 0 0 0 0 0 0.0443 0.3520 4.7600 C 0 0 0 0 0 0 -0.2149 1.2442 5.7440 N 0 0 0 0 0 0 -0.7001 2.3793 5.2432 C 0 0 0 0 0 0 -0.9345 2.6924 3.9718 N 0 0 0 0 0 0 0.2400 -0.9408 1.4545 F 0 0 0 0 0 0 -4.5927 -0.3763 1.9408 C 0 0 0 0 0 0 -4.7554 -1.7266 1.2191 C 0 0 0 0 0 0 -4.2584 -0.6492 3.4195 C 0 0 0 0 0 0 -5.8522 0.2567 1.9170 O 0 0 0 0 0 0 -0.6918 3.5382 -1.2440 H 0 0 0 0 0 0 -2.1319 4.3523 -1.7924 H 0 0 0 0 0 0 -1.3931 4.8380 -0.2740 H 0 0 0 0 0 0 -1.7665 1.0805 -0.9325 H 0 0 0 0 0 0 -2.9651 1.8283 -1.9485 H 0 0 0 0 0 0 -3.8001 -0.1928 -0.7889 H 0 0 0 0 0 0 -4.7629 1.2188 -0.4234 H 0 0 0 0 0 0 -3.3083 1.8500 3.0089 H 0 0 0 0 0 0 -4.3370 2.4973 1.7949 H 0 0 0 0 0 0 1.1129 1.7868 1.2994 H 0 0 0 0 0 0 0.4776 3.2828 0.6543 H 0 0 0 0 0 0 0.0714 1.7250 -0.0995 H 0 0 0 0 0 0 1.0672 -2.5760 3.6263 H 0 0 0 0 0 0 -0.9340 3.1484 5.9646 H 0 0 0 0 0 0 -3.7991 -2.2447 1.1382 H 0 0 0 0 0 0 -5.4371 -2.3842 1.7599 H 0 0 0 0 0 0 -5.1632 -1.6204 0.2146 H 0 0 0 0 0 0 -4.3239 0.2464 4.0357 H 0 0 0 0 0 0 -4.9528 -1.3680 3.8556 H 0 0 0 0 0 0 -3.2528 -1.0566 3.5278 H 0 0 0 0 0 0 -6.0244 0.5416 1.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 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 23 1 0 0 0 16 17 1 0 0 0 16 40 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 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00024360 > 2_S_9_4_1_3 > 6_S_24_8_5_7 > 9_R_11_2_8_10 > -60.6282 > 9.13743e-05 > 1 > 2_S_9_4_1_3 > 6_S_24_8_5_7 > 9_R_11_2_8_10 > 2_S_9_4_1_3 > 6_S_24_8_5_7 > 9_R_11_2_8_10 > ZINC00024360-121 $$$$ ZINC00024362 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0180 3.4654 -4.8613 C 0 0 0 0 0 0 0.5479 3.1166 -6.0624 C 0 0 0 0 0 0 1.9226 3.0298 -5.8928 N 0 0 0 0 0 0 2.5829 2.7897 -6.6152 H 0 0 0 0 0 0 2.2702 3.3154 -4.5914 C 0 0 0 0 0 0 1.0593 3.5873 -3.9150 C 0 0 0 0 0 0 1.2107 3.8999 -2.5456 C 0 0 0 0 0 0 2.4481 3.9538 -2.0183 N 0 0 0 0 0 0 3.4957 3.6670 -2.7874 C 0 0 0 0 0 0 3.5205 3.3369 -4.0778 N 0 0 0 0 0 0 0.1700 4.2012 -1.7421 N 0 0 0 0 0 0 -0.1071 5.5996 -1.4312 C 0 0 0 0 0 0 -0.9447 6.2717 -2.5275 C 0 0 0 0 0 0 -2.2831 5.8218 -2.4445 O 0 0 0 0 0 0 -0.5289 3.2130 -0.9130 C 0 0 0 0 0 0 0.3521 2.8001 0.2939 C 0 0 0 0 0 0 -0.3562 2.7612 1.6623 C 0 0 0 0 0 0 -1.7417 2.0952 1.7264 C 0 0 0 0 0 0 -1.7898 0.5857 1.4289 C 0 0 0 0 0 0 -1.4208 0.1487 -0.0015 C 0 0 0 0 0 0 -2.0037 1.0261 -1.1268 C 0 0 0 0 0 0 -1.0074 2.0124 -1.7696 C 0 0 0 0 0 0 -1.0628 3.6212 -4.6292 H 0 0 0 0 0 0 0.0815 2.9244 -7.0205 H 0 0 0 0 0 0 4.4581 3.7166 -2.2997 H 0 0 0 0 0 0 -0.5906 5.7037 -0.4591 H 0 0 0 0 0 0 0.8478 6.1203 -1.3420 H 0 0 0 0 0 0 -0.9365 7.3528 -2.3832 H 0 0 0 0 0 0 -0.5351 6.0795 -3.5200 H 0 0 0 0 0 0 -2.7766 6.2030 -3.1539 H 0 0 0 0 0 0 -1.4242 3.7113 -0.5411 H 0 0 0 0 0 0 1.1726 3.5104 0.4067 H 0 0 0 0 0 0 0.8573 1.8581 0.0897 H 0 0 0 0 0 0 0.3071 2.2920 2.3896 H 0 0 0 0 0 0 -0.4748 3.7916 1.9998 H 0 0 0 0 0 0 -2.1206 2.2368 2.7394 H 0 0 0 0 0 0 -2.4510 2.6336 1.0997 H 0 0 0 0 0 0 -2.8068 0.2463 1.6305 H 0 0 0 0 0 0 -1.1588 0.0516 2.1404 H 0 0 0 0 0 0 -1.7919 -0.8688 -0.1318 H 0 0 0 0 0 0 -0.3417 0.0531 -0.1106 H 0 0 0 0 0 0 -2.9092 1.5411 -0.8064 H 0 0 0 0 0 0 -2.3351 0.3569 -1.9217 H 0 0 0 0 0 0 -1.5059 2.4166 -2.6503 H 0 0 0 0 0 0 -0.1482 1.4568 -2.1471 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 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 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 22 1 0 0 0 15 16 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC00024362 > -50.3035 > 8.99643e-05 > 1 > ZINC00024362-122 $$$$ ZINC00024486 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.5761 0.9156 0.4416 C 0 0 0 0 0 0 -1.6453 1.8270 0.5397 C 0 0 0 0 0 0 -1.4115 3.2084 0.4005 C 0 0 0 0 0 0 -0.1053 3.6877 0.1610 C 0 0 0 0 0 0 0.9651 2.7716 0.0659 C 0 0 0 0 0 0 0.7286 1.3905 0.2055 C 0 0 0 0 0 0 2.2280 3.2084 -0.1536 F 0 0 0 0 0 0 0.1456 5.1768 -0.0012 C 0 0 0 0 0 0 0.0362 5.6429 -1.4406 C 0 0 0 0 0 0 -1.1591 5.8000 -2.0577 C 0 0 0 0 0 0 -1.2148 6.2553 -3.4432 C 0 0 0 0 0 0 -2.2512 6.4219 -4.0813 O 0 0 0 0 0 0 -0.0140 6.4941 -4.0090 N 0 0 0 0 0 0 -0.0449 6.8075 -4.9629 H 0 0 0 0 0 0 1.2011 6.3298 -3.3429 C 0 0 0 0 0 0 1.2309 5.9279 -2.1133 N 0 0 0 0 0 0 2.3098 6.6342 -4.1174 N 0 0 0 0 0 0 3.6801 6.5196 -3.6357 C 0 0 0 0 0 0 4.0610 7.5830 -2.6000 C 0 0 0 0 0 0 5.5927 7.6452 -2.6427 C 0 0 0 0 0 0 6.0169 7.0128 -3.9786 C 0 0 0 0 0 0 4.7215 6.7133 -4.7378 C 0 0 0 0 0 0 -2.4507 4.0718 0.4979 F 0 0 0 0 0 0 -0.7560 -0.1442 0.5478 H 0 0 0 0 0 0 -2.6490 1.4715 0.7212 H 0 0 0 0 0 0 1.5548 0.6988 0.1304 H 0 0 0 0 0 0 -0.5618 5.7372 0.6109 H 0 0 0 0 0 0 1.1349 5.4214 0.3882 H 0 0 0 0 0 0 -2.0803 5.5871 -1.5361 H 0 0 0 0 0 0 2.2375 6.9191 -5.0808 H 0 0 0 0 0 0 3.8171 5.5310 -3.1912 H 0 0 0 0 0 0 3.6500 8.5524 -2.8858 H 0 0 0 0 0 0 3.6822 7.3486 -1.6038 H 0 0 0 0 0 0 6.0190 7.0816 -1.8115 H 0 0 0 0 0 0 5.9439 8.6736 -2.5507 H 0 0 0 0 0 0 6.5552 6.0834 -3.7869 H 0 0 0 0 0 0 6.6817 7.6613 -4.5505 H 0 0 0 0 0 0 4.8134 5.8427 -5.3888 H 0 0 0 0 0 0 4.4644 7.5721 -5.3599 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 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 22 1 0 0 0 18 19 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024486 > -7.6041 > 0.000113047 > 1 > ZINC00024486-123 $$$$ ZINC00024486 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8823 1.2884 0.0214 C 0 0 0 0 0 0 -0.4889 1.5921 0.1264 C 0 0 0 0 0 0 -0.9225 2.9310 0.0855 C 0 0 0 0 0 0 0.0142 3.9776 -0.0608 C 0 0 0 0 0 0 1.3880 3.6671 -0.1697 C 0 0 0 0 0 0 1.8203 2.3281 -0.1281 C 0 0 0 0 0 0 2.2978 4.6584 -0.3395 F 0 0 0 0 0 0 -0.4577 5.4246 -0.0975 C 0 0 0 0 0 0 -0.4648 6.0389 -1.4871 C 0 0 0 0 0 0 -1.5549 6.5840 -2.0619 C 0 0 0 0 0 0 -1.4458 7.1659 -3.4021 C 0 0 0 0 0 0 -2.4197 7.6712 -3.9515 O 0 0 0 0 0 0 -0.1891 7.1247 -4.0273 N 0 0 0 0 0 0 1.5473 5.6250 -1.6842 H 0 0 0 0 0 0 0.8178 6.5924 -3.4163 C 0 0 0 0 0 0 0.7492 6.0411 -2.1497 N 0 0 0 0 0 0 2.0487 6.5498 -4.0355 N 0 0 0 0 0 0 3.3157 6.1135 -3.4626 C 0 0 0 0 0 0 3.8883 7.0834 -2.4233 C 0 0 0 0 0 0 5.3789 6.7351 -2.3502 C 0 0 0 0 0 0 5.7225 6.0273 -3.6716 C 0 0 0 0 0 0 4.4343 6.0201 -4.5006 C 0 0 0 0 0 0 -2.2443 3.2055 0.1879 F 0 0 0 0 0 0 1.2123 0.2600 0.0522 H 0 0 0 0 0 0 -1.2151 0.7998 0.2384 H 0 0 0 0 0 0 2.8729 2.1005 -0.2150 H 0 0 0 0 0 0 -1.4548 5.4995 0.3391 H 0 0 0 0 0 0 0.1877 6.0229 0.5470 H 0 0 0 0 0 0 -2.5101 6.6003 -1.5589 H 0 0 0 0 0 0 2.0910 6.9309 -4.9710 H 0 0 0 0 0 0 3.1867 5.1294 -3.0080 H 0 0 0 0 0 0 3.7749 8.1127 -2.7691 H 0 0 0 0 0 0 3.3987 7.0105 -1.4515 H 0 0 0 0 0 0 5.5701 6.0655 -1.5105 H 0 0 0 0 0 0 5.9855 7.6286 -2.1965 H 0 0 0 0 0 0 6.0424 5.0042 -3.4688 H 0 0 0 0 0 0 6.5368 6.5220 -4.2027 H 0 0 0 0 0 0 4.3504 5.1353 -5.1335 H 0 0 0 0 0 0 4.4233 6.8958 -5.1521 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 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 2 0 0 0 9 16 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 22 1 0 0 0 18 19 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024486 > -18.2235 > 6.60199e-05 > 1 > ZINC00024486-124 $$$$ ZINC00024486 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8823 1.2884 0.0214 C 0 0 0 0 0 0 -0.4889 1.5921 0.1264 C 0 0 0 0 0 0 -0.9225 2.9310 0.0855 C 0 0 0 0 0 0 0.0142 3.9776 -0.0608 C 0 0 0 0 0 0 1.3880 3.6671 -0.1697 C 0 0 0 0 0 0 1.8203 2.3281 -0.1281 C 0 0 0 0 0 0 2.2978 4.6584 -0.3395 F 0 0 0 0 0 0 -0.4577 5.4246 -0.0975 C 0 0 0 0 0 0 -0.4648 6.0389 -1.4871 C 0 0 0 0 0 0 -1.5549 6.5840 -2.0619 C 0 0 0 0 0 0 -1.4458 7.1659 -3.4021 C 0 0 0 0 0 0 -2.4197 7.6712 -3.9515 O 0 0 0 0 0 0 -0.1891 7.1247 -4.0273 N 0 0 0 0 0 0 1.5473 5.6250 -1.6842 H 0 0 0 0 0 0 0.8178 6.5924 -3.4163 C 0 0 0 0 0 0 0.7492 6.0411 -2.1497 N 0 0 0 0 0 0 2.0487 6.5498 -4.0355 N 0 0 0 0 0 0 3.3157 6.1135 -3.4626 C 0 0 0 0 0 0 3.8883 7.0834 -2.4233 C 0 0 0 0 0 0 5.3789 6.7351 -2.3502 C 0 0 0 0 0 0 5.7225 6.0273 -3.6716 C 0 0 0 0 0 0 4.4343 6.0201 -4.5006 C 0 0 0 0 0 0 -2.2443 3.2055 0.1879 F 0 0 0 0 0 0 1.2123 0.2600 0.0522 H 0 0 0 0 0 0 -1.2151 0.7998 0.2384 H 0 0 0 0 0 0 2.8729 2.1005 -0.2150 H 0 0 0 0 0 0 -1.4548 5.4995 0.3391 H 0 0 0 0 0 0 0.1877 6.0229 0.5470 H 0 0 0 0 0 0 -2.5101 6.6003 -1.5589 H 0 0 0 0 0 0 2.0910 6.9309 -4.9710 H 0 0 0 0 0 0 3.1867 5.1294 -3.0080 H 0 0 0 0 0 0 3.7749 8.1127 -2.7691 H 0 0 0 0 0 0 3.3987 7.0105 -1.4515 H 0 0 0 0 0 0 5.5701 6.0655 -1.5105 H 0 0 0 0 0 0 5.9855 7.6286 -2.1965 H 0 0 0 0 0 0 6.0424 5.0042 -3.4688 H 0 0 0 0 0 0 6.5368 6.5220 -4.2027 H 0 0 0 0 0 0 4.3504 5.1353 -5.1335 H 0 0 0 0 0 0 4.4233 6.8958 -5.1521 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 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 2 0 0 0 9 16 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 22 1 0 0 0 18 19 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024486 > -18.2235 > 6.60199e-05 > 1 > ZINC00024486-125 $$$$ ZINC00024486 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0429 1.0096 0.1611 C 0 0 0 0 0 0 -1.2518 1.7250 0.0579 C 0 0 0 0 0 0 -1.2390 3.1328 0.0343 C 0 0 0 0 0 0 -0.0168 3.8322 0.1145 C 0 0 0 0 0 0 1.1931 3.1142 0.2214 C 0 0 0 0 0 0 1.1784 1.7063 0.2442 C 0 0 0 0 0 0 2.3751 3.7673 0.3156 F 0 0 0 0 0 0 -0.0064 5.3475 0.0616 C 0 0 0 0 0 0 -0.0975 5.8536 -1.3629 C 0 0 0 0 0 0 -1.3334 6.1095 -1.9787 C 0 0 0 0 0 0 -1.2782 6.5540 -3.3035 C 0 0 0 0 0 0 -2.4293 6.8173 -3.9774 O 0 0 0 0 0 0 -0.1138 6.7285 -3.9421 N 0 0 0 0 0 0 -3.1945 6.6179 -3.4675 H 0 0 0 0 0 0 0.9862 6.4569 -3.2639 C 0 0 0 0 0 0 1.0623 6.0296 -2.0136 N 0 0 0 0 0 0 2.1562 6.6402 -3.9528 N 0 0 0 0 0 0 3.5097 6.4026 -3.4806 C 0 0 0 0 0 0 4.0430 7.5151 -2.5765 C 0 0 0 0 0 0 5.5673 7.3583 -2.6253 C 0 0 0 0 0 0 5.8810 6.5768 -3.9124 C 0 0 0 0 0 0 4.5370 6.3454 -4.6108 C 0 0 0 0 0 0 -2.4085 3.8097 -0.0604 F 0 0 0 0 0 0 -0.0519 -0.0705 0.1773 H 0 0 0 0 0 0 -2.1923 1.1972 -0.0049 H 0 0 0 0 0 0 2.1100 1.1652 0.3255 H 0 0 0 0 0 0 -0.8398 5.7402 0.6440 H 0 0 0 0 0 0 0.9000 5.7355 0.5279 H 0 0 0 0 0 0 -2.2613 5.9535 -1.4493 H 0 0 0 0 0 0 2.0211 6.9542 -4.8988 H 0 0 0 0 0 0 3.5301 5.4586 -2.9320 H 0 0 0 0 0 0 3.7653 8.4913 -2.9768 H 0 0 0 0 0 0 3.6466 7.4501 -1.5622 H 0 0 0 0 0 0 5.9159 6.7973 -1.7571 H 0 0 0 0 0 0 6.0639 8.3291 -2.6057 H 0 0 0 0 0 0 6.3377 5.6194 -3.6576 H 0 0 0 0 0 0 6.5811 7.1097 -4.5568 H 0 0 0 0 0 0 4.5074 5.4024 -5.1582 H 0 0 0 0 0 0 4.3609 7.1513 -5.3251 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 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 2 0 0 0 9 16 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 22 1 0 0 0 18 19 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00024486 > -129.556 > 0.000104069 > 1 > ZINC00024486-126 $$$$ ZINC00024487 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7395 3.5402 -1.1588 C 0 0 0 0 0 0 1.3362 2.1413 -0.7124 C 0 0 0 0 0 0 0.3915 1.8841 0.2351 C 0 0 0 0 0 0 0.0782 0.5643 0.5908 N 0 0 0 0 0 0 0.6876 -0.4294 0.0375 C 0 0 0 0 0 0 1.6614 -0.2104 -0.9307 N 0 0 0 0 0 0 2.1407 -0.9762 -1.3691 H 0 0 0 0 0 0 2.0303 1.0146 -1.3526 C 0 0 0 0 0 0 2.8979 1.1269 -2.2174 O 0 0 0 0 0 0 0.4607 -1.7662 0.3246 N 0 0 0 0 0 0 -0.5414 -2.2136 1.2841 C 0 0 0 0 0 0 -0.1938 -1.8879 2.7410 C 0 0 0 0 0 0 -1.0438 -2.8564 3.5711 C 0 0 0 0 0 0 -1.4296 -4.0104 2.6304 C 0 0 0 0 0 0 -0.7259 -3.7308 1.2989 C 0 0 0 0 0 0 -0.3697 2.9898 0.9630 C 0 0 0 0 0 0 -1.3577 2.5099 2.0174 C 0 0 0 0 0 0 -2.7045 2.2657 1.6718 C 0 0 0 0 0 0 -3.6077 1.7882 2.6409 C 0 0 0 0 0 0 -3.1718 1.5507 3.9590 C 0 0 0 0 0 0 -1.8290 1.7948 4.3066 C 0 0 0 0 0 0 -0.9237 2.2725 3.3396 C 0 0 0 0 0 0 0.3648 2.5003 3.6907 F 0 0 0 0 0 0 -3.1412 2.4889 0.4089 F 0 0 0 0 0 0 1.5968 3.6407 -2.2352 H 0 0 0 0 0 0 1.1718 4.3319 -0.6742 H 0 0 0 0 0 0 2.7958 3.7061 -0.9451 H 0 0 0 0 0 0 0.9488 -2.5146 -0.1409 H 0 0 0 0 0 0 -1.4973 -1.7452 1.0387 H 0 0 0 0 0 0 0.8640 -2.0785 2.9283 H 0 0 0 0 0 0 -0.3872 -0.8444 2.9951 H 0 0 0 0 0 0 -1.9426 -2.3542 3.9320 H 0 0 0 0 0 0 -0.4955 -3.2086 4.4456 H 0 0 0 0 0 0 -2.5108 -4.0164 2.4841 H 0 0 0 0 0 0 -1.1518 -4.9836 3.0367 H 0 0 0 0 0 0 -1.2961 -4.0948 0.4431 H 0 0 0 0 0 0 0.2430 -4.2328 1.2942 H 0 0 0 0 0 0 0.3499 3.6552 1.4407 H 0 0 0 0 0 0 -0.9042 3.5906 0.2267 H 0 0 0 0 0 0 -4.6355 1.6039 2.3651 H 0 0 0 0 0 0 -3.8654 1.1833 4.7008 H 0 0 0 0 0 0 -1.4855 1.6156 5.3147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M END > ZINC00024487 > -7.65943 > 0.000104453 > 1 > ZINC00024487-127 $$$$ ZINC00024487 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.8653 3.5316 -0.4376 C 0 0 0 0 0 0 1.4177 2.0824 -0.2973 C 0 0 0 0 0 0 0.1783 1.7113 0.1082 C 0 0 0 0 0 0 -0.1601 0.3750 0.2129 N 0 0 0 0 0 0 0.7885 -0.5837 -0.0761 C 0 0 0 0 0 0 1.9808 -0.3163 -0.4878 N 0 0 0 0 0 0 -1.0964 0.1452 0.5242 H 0 0 0 0 0 0 2.3816 1.0180 -0.6489 C 0 0 0 0 0 0 3.5065 1.2796 -1.0695 O 0 0 0 0 0 0 0.4009 -1.8948 0.0970 N 0 0 0 0 0 0 -0.7368 -2.3735 0.8719 C 0 0 0 0 0 0 -0.5748 -2.1783 2.3829 C 0 0 0 0 0 0 -1.5812 -3.1527 3.0025 C 0 0 0 0 0 0 -1.8229 -4.2476 1.9494 C 0 0 0 0 0 0 -0.9554 -3.8810 0.7402 C 0 0 0 0 0 0 -0.9608 2.6602 0.4630 C 0 0 0 0 0 0 -1.4211 2.5481 1.9093 C 0 0 0 0 0 0 -2.2555 1.4836 2.3164 C 0 0 0 0 0 0 -2.6786 1.3831 3.6552 C 0 0 0 0 0 0 -2.2706 2.3469 4.5975 C 0 0 0 0 0 0 -1.4369 3.4092 4.1971 C 0 0 0 0 0 0 -1.0130 3.5103 2.8583 C 0 0 0 0 0 0 -0.2113 4.5368 2.4893 F 0 0 0 0 0 0 -2.6337 0.5366 1.4225 F 0 0 0 0 0 0 1.4106 4.1760 0.3126 H 0 0 0 0 0 0 2.9445 3.6223 -0.3076 H 0 0 0 0 0 0 1.6163 3.9055 -1.4302 H 0 0 0 0 0 0 1.0830 -2.5948 -0.1619 H 0 0 0 0 0 0 -1.6439 -1.8677 0.5365 H 0 0 0 0 0 0 0.4349 -2.4565 2.6910 H 0 0 0 0 0 0 -0.7408 -1.1491 2.7027 H 0 0 0 0 0 0 -2.5175 -2.6371 3.2205 H 0 0 0 0 0 0 -1.2098 -3.5631 3.9425 H 0 0 0 0 0 0 -2.8764 -4.2613 1.6661 H 0 0 0 0 0 0 -1.5768 -5.2407 2.3279 H 0 0 0 0 0 0 -1.4207 -4.1584 -0.2069 H 0 0 0 0 0 0 -0.0039 -4.4113 0.8089 H 0 0 0 0 0 0 -0.7148 3.6947 0.2289 H 0 0 0 0 0 0 -1.8082 2.4307 -0.1843 H 0 0 0 0 0 0 -3.3143 0.5635 3.9575 H 0 0 0 0 0 0 -2.5938 2.2715 5.6257 H 0 0 0 0 0 0 -1.1179 4.1514 4.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M END > ZINC00024487 > -15.7443 > 7.60353e-05 > 1 > ZINC00024487-128 $$$$ ZINC00024487 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.8653 3.5316 -0.4376 C 0 0 0 0 0 0 1.4177 2.0824 -0.2973 C 0 0 0 0 0 0 0.1783 1.7113 0.1082 C 0 0 0 0 0 0 -0.1601 0.3750 0.2129 N 0 0 0 0 0 0 0.7885 -0.5837 -0.0761 C 0 0 0 0 0 0 1.9808 -0.3163 -0.4878 N 0 0 0 0 0 0 -1.0964 0.1452 0.5242 H 0 0 0 0 0 0 2.3816 1.0180 -0.6489 C 0 0 0 0 0 0 3.5065 1.2796 -1.0695 O 0 0 0 0 0 0 0.4009 -1.8948 0.0970 N 0 0 0 0 0 0 -0.7368 -2.3735 0.8719 C 0 0 0 0 0 0 -0.5748 -2.1783 2.3829 C 0 0 0 0 0 0 -1.5812 -3.1527 3.0025 C 0 0 0 0 0 0 -1.8229 -4.2476 1.9494 C 0 0 0 0 0 0 -0.9554 -3.8810 0.7402 C 0 0 0 0 0 0 -0.9608 2.6602 0.4630 C 0 0 0 0 0 0 -1.4211 2.5481 1.9093 C 0 0 0 0 0 0 -2.2555 1.4836 2.3164 C 0 0 0 0 0 0 -2.6786 1.3831 3.6552 C 0 0 0 0 0 0 -2.2706 2.3469 4.5975 C 0 0 0 0 0 0 -1.4369 3.4092 4.1971 C 0 0 0 0 0 0 -1.0130 3.5103 2.8583 C 0 0 0 0 0 0 -0.2113 4.5368 2.4893 F 0 0 0 0 0 0 -2.6337 0.5366 1.4225 F 0 0 0 0 0 0 1.4106 4.1760 0.3126 H 0 0 0 0 0 0 2.9445 3.6223 -0.3076 H 0 0 0 0 0 0 1.6163 3.9055 -1.4302 H 0 0 0 0 0 0 1.0830 -2.5948 -0.1619 H 0 0 0 0 0 0 -1.6439 -1.8677 0.5365 H 0 0 0 0 0 0 0.4349 -2.4565 2.6910 H 0 0 0 0 0 0 -0.7408 -1.1491 2.7027 H 0 0 0 0 0 0 -2.5175 -2.6371 3.2205 H 0 0 0 0 0 0 -1.2098 -3.5631 3.9425 H 0 0 0 0 0 0 -2.8764 -4.2613 1.6661 H 0 0 0 0 0 0 -1.5768 -5.2407 2.3279 H 0 0 0 0 0 0 -1.4207 -4.1584 -0.2069 H 0 0 0 0 0 0 -0.0039 -4.4113 0.8089 H 0 0 0 0 0 0 -0.7148 3.6947 0.2289 H 0 0 0 0 0 0 -1.8082 2.4307 -0.1843 H 0 0 0 0 0 0 -3.3143 0.5635 3.9575 H 0 0 0 0 0 0 -2.5938 2.2715 5.6257 H 0 0 0 0 0 0 -1.1179 4.1514 4.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M END > ZINC00024487 > -15.7443 > 7.60353e-05 > 1 > ZINC00024487-129 $$$$ ZINC00024487 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6564 3.6161 -0.7213 C 0 0 0 0 0 0 1.3561 2.1520 -0.4243 C 0 0 0 0 0 0 0.1164 1.7332 0.1112 C 0 0 0 0 0 0 -0.1346 0.4388 0.3603 N 0 0 0 0 0 0 0.8304 -0.4254 0.1062 C 0 0 0 0 0 0 2.0239 -0.1570 -0.3837 N 0 0 0 0 0 0 3.6489 2.3508 -1.1872 H 0 0 0 0 0 0 2.2935 1.1267 -0.6496 C 0 0 0 0 0 0 3.5260 1.4200 -1.1425 O 0 0 0 0 0 0 0.5932 -1.7452 0.3874 N 0 0 0 0 0 0 -0.6090 -2.3213 0.9667 C 0 0 0 0 0 0 -0.7544 -2.0517 2.4659 C 0 0 0 0 0 0 -1.7385 -3.1191 2.9567 C 0 0 0 0 0 0 -1.6851 -4.2613 1.9275 C 0 0 0 0 0 0 -0.6471 -3.8466 0.8789 C 0 0 0 0 0 0 -1.0176 2.6854 0.4616 C 0 0 0 0 0 0 -1.4734 2.5092 1.8986 C 0 0 0 0 0 0 -2.6866 1.8517 2.1925 C 0 0 0 0 0 0 -3.0741 1.6532 3.5317 C 0 0 0 0 0 0 -2.2529 2.1097 4.5813 C 0 0 0 0 0 0 -1.0431 2.7693 4.2885 C 0 0 0 0 0 0 -0.6538 2.9674 2.9500 C 0 0 0 0 0 0 0.5095 3.6058 2.6777 F 0 0 0 0 0 0 -3.4931 1.4154 1.1958 F 0 0 0 0 0 0 1.7046 4.1843 0.2088 H 0 0 0 0 0 0 2.5970 3.7628 -1.2498 H 0 0 0 0 0 0 0.8727 4.0446 -1.3468 H 0 0 0 0 0 0 1.3669 -2.3500 0.1695 H 0 0 0 0 0 0 -1.4779 -1.9120 0.4472 H 0 0 0 0 0 0 0.2058 -2.1836 2.9668 H 0 0 0 0 0 0 -1.0979 -1.0371 2.6744 H 0 0 0 0 0 0 -2.7476 -2.7070 2.9997 H 0 0 0 0 0 0 -1.4830 -3.4605 3.9604 H 0 0 0 0 0 0 -2.6630 -4.3783 1.4584 H 0 0 0 0 0 0 -1.4289 -5.2164 2.3872 H 0 0 0 0 0 0 -0.8974 -4.2035 -0.1210 H 0 0 0 0 0 0 0.3230 -4.2663 1.1495 H 0 0 0 0 0 0 -0.7302 3.7256 0.3236 H 0 0 0 0 0 0 -1.8439 2.5035 -0.2253 H 0 0 0 0 0 0 -4.0033 1.1465 3.7479 H 0 0 0 0 0 0 -2.5501 1.9537 5.6081 H 0 0 0 0 0 0 -0.4077 3.1218 5.0879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M END > ZINC00024487 > -126.495 > 7.43105e-05 > 1 > ZINC00024487-130 $$$$ ZINC00025365 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.8146 2.0654 -0.3719 C 0 0 0 0 0 0 3.4037 2.2908 -0.1133 N 0 0 0 0 0 0 2.4360 1.3017 0.0196 C 0 0 0 0 0 0 2.5155 -0.1029 -0.0458 C 0 0 0 0 0 0 1.3547 -0.8779 0.1310 C 0 0 0 0 0 0 0.1218 -0.2439 0.3724 C 0 0 0 0 0 0 0.0471 1.1622 0.4372 C 0 0 0 0 0 0 1.1979 1.9685 0.2634 C 0 0 0 0 0 0 1.4557 3.3791 0.2649 C 0 0 0 0 0 0 2.8023 3.5332 0.0629 C 0 0 0 0 0 0 3.5357 4.8350 0.0241 C 0 0 0 0 0 0 2.6742 5.9702 0.6085 C 0 0 0 0 0 0 1.1912 5.8955 0.1601 C 0 0 1 0 0 0 1.1916 5.9990 -0.9257 H 0 0 0 0 0 0 0.5670 4.5132 0.4681 C 0 0 0 0 0 0 -0.6060 4.4260 0.8369 O 0 0 0 0 0 0 0.3587 7.0644 0.7312 C 0 0 0 0 0 0 -0.7693 7.4542 -0.1657 C 0 0 0 0 0 0 -1.9538 6.8360 -0.1543 N 0 0 0 0 0 0 -2.1821 6.0392 0.4295 H 0 0 0 0 0 0 -2.7471 7.4161 -1.1310 C 0 0 0 0 0 0 -1.9621 8.3866 -1.7098 C 0 0 0 0 0 0 -0.7065 8.3951 -1.0997 N 0 0 0 0 0 0 5.2129 2.8526 -1.0121 H 0 0 0 0 0 0 5.3623 2.0557 0.5706 H 0 0 0 0 0 0 4.9602 1.1111 -0.8778 H 0 0 0 0 0 0 3.4629 -0.5853 -0.2280 H 0 0 0 0 0 0 1.4084 -1.9568 0.0826 H 0 0 0 0 0 0 -0.7717 -0.8376 0.5089 H 0 0 0 0 0 0 -0.9037 1.6405 0.6235 H 0 0 0 0 0 0 4.4780 4.7647 0.5690 H 0 0 0 0 0 0 3.7901 5.0671 -1.0110 H 0 0 0 0 0 0 2.7067 5.9092 1.6975 H 0 0 0 0 0 0 3.1120 6.9332 0.3437 H 0 0 0 0 0 0 -0.0293 6.8345 1.7247 H 0 0 0 0 0 0 0.9889 7.9451 0.8568 H 0 0 0 0 0 0 -3.7591 7.0990 -1.3370 H 0 0 0 0 0 0 -2.1962 9.0679 -2.5156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 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 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 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 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC00025365 > 13_R_15_17_12_14 > 1.6189 > 0.000102921 > 1 > 13_R_15_17_12_14 > 13_R_15_17_12_14 > ZINC00025365-131 $$$$ ZINC00025512 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.9948 0.7846 -2.7262 C 0 0 0 0 0 0 3.1993 0.2639 -1.3137 C 0 0 0 0 0 0 4.2780 -0.6135 -1.0671 C 0 0 0 0 0 0 4.5091 -1.1175 0.2259 C 0 0 0 0 0 0 3.6574 -0.7532 1.2831 C 0 0 0 0 0 0 2.5764 0.1140 1.0461 C 0 0 0 0 0 0 2.3380 0.6375 -0.2484 C 0 0 0 0 0 0 1.1879 1.6190 -0.4568 C 0 0 0 0 0 0 -0.1011 1.0986 -0.0215 N 0 0 0 0 0 0 -1.2748 1.7595 0.0745 C 0 0 0 0 0 0 -1.3536 3.1350 0.1411 C 0 0 0 0 0 0 -2.6141 3.7735 0.2407 C 0 0 0 0 0 0 -3.7747 3.0319 0.2703 C 0 0 0 0 0 0 -3.7052 1.6713 0.2012 N 0 0 0 0 0 0 -2.4703 0.9839 0.1012 C 0 0 0 0 0 0 -2.6710 -0.3317 0.0419 N 0 0 0 0 0 0 -4.0459 -0.5048 0.1120 C 0 0 0 0 0 0 -4.6968 0.6985 0.2076 C 0 0 0 0 0 0 -6.1573 1.0078 0.3041 C 0 0 0 0 0 0 -4.6395 -1.8774 0.0782 C 0 0 0 0 0 0 1.7436 0.4356 2.0757 O 0 0 0 0 0 0 3.0852 1.8707 -2.7515 H 0 0 0 0 0 0 3.7348 0.3743 -3.4138 H 0 0 0 0 0 0 2.0085 0.5041 -3.0973 H 0 0 0 0 0 0 4.9397 -0.9053 -1.8699 H 0 0 0 0 0 0 5.3367 -1.7870 0.4077 H 0 0 0 0 0 0 3.8263 -1.1441 2.2758 H 0 0 0 0 0 0 1.1010 1.9261 -1.4977 H 0 0 0 0 0 0 1.4316 2.5186 0.1097 H 0 0 0 0 0 0 -0.2412 0.0975 -0.1598 H 0 0 0 0 0 0 -0.4533 3.7407 0.1252 H 0 0 0 0 0 0 -2.6665 4.8573 0.2972 H 0 0 0 0 0 0 -4.7649 3.4662 0.3468 H 0 0 0 0 0 0 -6.4809 1.6273 -0.5328 H 0 0 0 0 0 0 -6.7553 0.0962 0.2918 H 0 0 0 0 0 0 -6.3829 1.5388 1.2294 H 0 0 0 0 0 0 -5.3053 -1.9958 -0.7762 H 0 0 0 0 0 0 -3.8691 -2.6456 0.0041 H 0 0 0 0 0 0 -5.2165 -2.0771 0.9808 H 0 0 0 0 0 0 0.9438 0.8048 1.7083 H 0 0 0 0 0 0 1 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 21 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 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 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 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 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00025512 > 30.3931 > 0.000107901 > 1 > ZINC00025512-132 $$$$ ZINC00025512 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.1915 0.5183 -2.5411 C 0 0 0 0 0 0 2.7975 0.1381 -1.1999 C 0 0 0 0 0 0 3.8195 -0.8342 -1.1702 C 0 0 0 0 0 0 4.4170 -1.2030 0.0479 C 0 0 0 0 0 0 3.9968 -0.6030 1.2476 C 0 0 0 0 0 0 2.9769 0.3682 1.2321 C 0 0 0 0 0 0 2.3711 0.7488 0.0085 C 0 0 0 0 0 0 1.2691 1.7974 -0.0005 C 0 0 0 0 0 0 -0.0535 1.1922 -0.0760 N 0 0 0 0 0 0 -1.2530 1.8133 -0.0177 C 0 0 0 0 0 0 -1.3897 3.1878 0.0794 C 0 0 0 0 0 0 -2.6839 3.7766 0.1516 C 0 0 0 0 0 0 -3.8140 2.9808 0.1239 C 0 0 0 0 0 0 -3.6429 1.6177 0.0221 N 0 0 0 0 0 0 -2.4360 1.0869 -0.0445 C 0 0 0 0 0 0 -3.9627 -0.5202 -0.1319 C 0 0 0 0 0 0 -4.6511 0.6745 -0.0237 C 0 0 0 0 0 0 -6.1183 0.9715 0.0341 C 0 0 0 0 0 0 -4.6032 -1.8717 -0.2217 C 0 0 0 0 0 0 2.5772 0.9275 2.4120 O 0 0 0 0 0 0 2.4466 1.5473 -2.7953 H 0 0 0 0 0 0 2.5649 -0.1215 -3.3415 H 0 0 0 0 0 0 1.1063 0.4224 -2.5223 H 0 0 0 0 0 0 4.1593 -1.3008 -2.0845 H 0 0 0 0 0 0 5.2021 -1.9456 0.0612 H 0 0 0 0 0 0 4.4666 -0.8992 2.1742 H 0 0 0 0 0 0 1.4237 2.4704 -0.8445 H 0 0 0 0 0 0 1.3443 2.4141 0.8963 H 0 0 0 0 0 0 -0.0021 0.1959 0.0817 H 0 0 0 0 0 0 -0.5104 3.8250 0.1078 H 0 0 0 0 0 0 -2.7832 4.8576 0.2319 H 0 0 0 0 0 0 -4.8352 3.3525 0.1756 H 0 0 0 0 0 0 -6.4252 1.6038 -0.7998 H 0 0 0 0 0 0 -6.7095 0.0565 -0.0168 H 0 0 0 0 0 0 -6.3813 1.4771 0.9639 H 0 0 0 0 0 0 -5.2535 -1.9432 -1.0943 H 0 0 0 0 0 0 -3.8623 -2.6675 -0.3003 H 0 0 0 0 0 0 -5.2128 -2.0788 0.6587 H 0 0 0 0 0 0 3.1096 0.6612 3.1476 H 0 0 0 0 0 0 -2.5945 -0.2300 -0.1443 N 0 3 0 0 0 0 -1.8421 -0.8974 -0.2302 H 0 0 0 0 0 0 1 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 20 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 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 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 40 2 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00025512 > 47.6407 > 0.000135154 > 1 > ZINC00025512-133 $$$$ ZINC00026164 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 0.8180 3.1337 0.2313 C 0 0 0 0 0 0 1.0348 3.8035 1.5726 C 0 0 0 0 0 0 1.2844 5.1898 1.6397 C 0 0 0 0 0 0 1.4865 5.8110 2.8874 C 0 0 0 0 0 0 1.4360 5.0495 4.0710 C 0 0 0 0 0 0 1.1764 3.6635 4.0108 C 0 0 0 0 0 0 0.9824 3.0442 2.7603 C 0 0 0 0 0 0 1.1260 2.9020 5.1503 O 0 0 0 0 0 0 0.2236 3.2615 6.1181 C 0 0 0 0 0 0 -1.1621 3.3594 5.8186 C 0 0 0 0 0 0 -2.0956 3.7242 6.8149 C 0 0 0 0 0 0 -1.6000 3.9774 8.1021 C 0 0 0 0 0 0 -0.2361 3.8779 8.4164 C 0 0 0 0 0 0 0.6953 3.5156 7.4275 C 0 0 0 0 0 0 0.0376 4.2015 9.8903 C 0 0 0 0 0 0 -1.3663 4.4870 10.3163 C 0 0 0 0 0 0 -2.2636 4.3598 9.3168 C 0 0 0 0 0 0 -3.5920 4.6121 9.6501 N 0 0 0 0 0 0 -3.6597 4.9392 10.9467 C 0 0 0 0 0 0 -2.1042 4.9484 11.8134 S 0 0 0 0 0 0 -4.8429 5.2478 11.5808 N 0 0 0 0 0 0 -0.2386 3.1602 -0.0358 H 0 0 0 0 0 0 1.1397 2.0922 0.2590 H 0 0 0 0 0 0 1.3839 3.6388 -0.5520 H 0 0 0 0 0 0 1.3235 5.7816 0.7362 H 0 0 0 0 0 0 1.6805 6.8724 2.9375 H 0 0 0 0 0 0 1.5920 5.5281 5.0266 H 0 0 0 0 0 0 0.7905 1.9819 2.7213 H 0 0 0 0 0 0 -1.5075 3.1559 4.8155 H 0 0 0 0 0 0 -3.1514 3.8064 6.6020 H 0 0 0 0 0 0 1.7475 3.4335 7.6564 H 0 0 0 0 0 0 0.4606 3.3465 10.4183 H 0 0 0 0 0 0 0.6840 5.0727 9.9979 H 0 0 0 0 0 0 -4.8808 5.2817 12.5875 H 0 0 0 0 0 0 -5.7083 5.0588 11.0988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00026164 > 23.558 > 9.49774e-05 > 1 > ZINC00026164-134 $$$$ ZINC00026251 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 2.5736 3.7346 0.1564 C 0 0 0 0 0 0 1.1986 3.0599 -0.1043 C 0 0 1 0 0 0 0.1213 3.6511 0.8237 C 0 0 0 0 0 0 -0.1335 5.1590 0.5564 C 0 0 2 0 0 0 -1.1647 5.3999 0.8164 H 0 0 0 0 0 0 0.1631 5.6618 -0.8757 C 0 0 0 0 0 0 0.0039 7.0355 -1.2168 C 0 0 0 0 0 0 -0.4860 7.9874 -0.2884 C 0 0 0 0 0 0 -0.6328 9.3411 -0.6467 C 0 0 0 0 0 0 -0.2922 9.7671 -1.9430 C 0 0 0 0 0 0 0.1942 8.8374 -2.8781 C 0 0 0 0 0 0 0.3428 7.4805 -2.5227 C 0 0 0 0 0 0 0.8330 6.5713 -3.4778 C 0 0 0 0 0 0 0.9751 5.2138 -3.1504 C 0 0 0 0 0 0 0.6370 4.7510 -1.8625 C 0 0 0 0 0 0 0.7087 3.2898 -1.5220 C 0 0 2 0 0 0 -0.3243 2.4244 -2.2229 C 0 0 0 0 0 0 1.1514 2.1332 -2.3693 C 0 0 2 0 0 0 1.6251 2.3229 -3.3296 H 0 0 0 0 0 0 1.8071 1.1079 -1.4671 C 0 0 0 0 0 0 1.4482 1.5253 -0.0191 C 0 0 2 0 0 0 2.2580 1.2805 0.6707 H 0 0 0 0 0 0 0.3055 0.8148 0.4214 O 0 0 0 0 0 0 -0.4299 11.0757 -2.3007 O 0 0 0 0 0 0 0.6307 5.8356 1.4172 F 0 0 0 0 0 0 3.3373 3.3629 -0.5268 H 0 0 0 0 0 0 2.5569 4.8173 0.0407 H 0 0 0 0 0 0 2.9171 3.5364 1.1719 H 0 0 0 0 0 0 0.3496 3.4687 1.8739 H 0 0 0 0 0 0 -0.8146 3.1247 0.6323 H 0 0 0 0 0 0 -0.7556 7.7017 0.7162 H 0 0 0 0 0 0 -1.0065 10.0419 0.0848 H 0 0 0 0 0 0 0.4538 9.1729 -3.8715 H 0 0 0 0 0 0 1.0917 6.9094 -4.4709 H 0 0 0 0 0 0 1.3319 4.5272 -3.9029 H 0 0 0 0 0 0 -0.8263 2.8335 -3.0973 H 0 0 0 0 0 0 -0.9327 1.7539 -1.6208 H 0 0 0 0 0 0 2.8860 1.1625 -1.6166 H 0 0 0 0 0 0 1.4856 0.0977 -1.7218 H 0 0 0 0 0 0 0.5270 -0.1005 0.5033 H 0 0 0 0 0 0 -0.7482 11.6284 -1.6042 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 16 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00026251 > 2_R_21_16_3_1 > 4_R_25_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > 21_S_23_2_20_22 > 50.2805 > 8.02976e-05 > 1 > 2_R_21_16_3_1 > 4_R_25_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > 21_S_23_2_20_22 > 2_R_21_16_3_1 > 4_R_25_6_3_5 > 16_R_2_15_18_17 > 18_R_16_20_17_19 > 21_S_23_2_20_22 > ZINC00026251-135 $$$$ ZINC00026300 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6905 2.7921 -2.2187 C 0 0 0 0 0 0 3.1676 3.6882 -1.0756 C 0 0 2 0 0 0 3.9807 3.4606 0.2123 C 0 0 0 0 0 0 3.7864 2.0357 0.7809 C 0 0 0 0 0 0 2.3450 1.4996 0.7006 C 0 0 0 0 0 0 1.3805 2.1363 -0.0141 C 0 0 0 0 0 0 1.7376 3.3384 -0.7537 C 0 0 0 0 0 0 0.8867 4.2531 -1.2250 C 0 0 0 0 0 0 1.5810 5.3990 -1.9085 C 0 0 0 0 0 0 3.0737 5.1635 -1.5843 C 0 0 1 0 0 0 3.6970 5.3307 -2.4646 H 0 0 0 0 0 0 3.4680 6.0982 -0.5981 O 0 0 0 0 0 0 -0.0419 1.5955 -0.0824 C 0 0 0 0 0 0 -0.1366 0.0766 0.1089 C 0 0 0 0 0 0 0.8329 -0.4606 1.1417 C 0 0 0 0 0 0 2.0469 0.2214 1.4045 C 0 0 0 0 0 0 2.9369 -0.3441 2.3519 C 0 0 0 0 0 0 2.6254 -1.5443 3.0190 C 0 0 0 0 0 0 1.4145 -2.2051 2.7485 C 0 0 0 0 0 0 0.5220 -1.6636 1.8090 C 0 0 0 0 0 0 1.1005 -3.3683 3.3859 O 0 0 0 0 0 0 3.6411 1.7328 -1.9674 H 0 0 0 0 0 0 3.1055 2.9313 -3.1283 H 0 0 0 0 0 0 4.7288 3.0259 -2.4548 H 0 0 0 0 0 0 3.6463 4.1624 0.9780 H 0 0 0 0 0 0 5.0373 3.6743 0.0499 H 0 0 0 0 0 0 4.1055 2.0798 1.8210 H 0 0 0 0 0 0 4.4445 1.3299 0.2736 H 0 0 0 0 0 0 -0.1877 4.2196 -1.1264 H 0 0 0 0 0 0 1.3908 5.3368 -2.9804 H 0 0 0 0 0 0 1.2060 6.3568 -1.5459 H 0 0 0 0 0 0 3.4029 6.9686 -0.9588 H 0 0 0 0 0 0 -0.5258 1.8758 -1.0180 H 0 0 0 0 0 0 -0.5959 2.0874 0.7178 H 0 0 0 0 0 0 -1.1587 -0.2035 0.3667 H 0 0 0 0 0 0 0.0937 -0.4190 -0.8350 H 0 0 0 0 0 0 3.8764 0.1259 2.5915 H 0 0 0 0 0 0 3.3255 -1.9461 3.7360 H 0 0 0 0 0 0 -0.4031 -2.1800 1.5980 H 0 0 0 0 0 0 1.7572 -3.6510 4.0026 H 0 0 0 0 0 0 1 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 10 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 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 8 9 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 12 1 0 0 0 12 32 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 35 1 0 0 0 14 36 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 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00026300 > 2_S_10_7_3_1 > 10_R_12_2_9_11 > 25.8226 > 7.77775e-05 > 1 > 2_S_10_7_3_1 > 10_R_12_2_9_11 > 2_S_10_7_3_1 > 10_R_12_2_9_11 > ZINC00026300-136 $$$$ ZINC00026384 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5038 -0.4209 -1.3838 C 0 0 0 0 0 0 2.5424 0.0850 -0.2981 C 0 0 2 0 0 0 3.0297 -0.0119 0.6724 H 0 0 0 0 0 0 1.2279 -0.6893 -0.2454 C 0 0 0 0 0 0 1.2015 -2.1002 -0.2621 C 0 0 0 0 0 0 -0.0213 -2.8077 -0.2313 C 0 0 0 0 0 0 -1.2243 -2.0685 -0.1764 C 0 0 0 0 0 0 -1.2085 -0.6612 -0.1408 C 0 0 0 0 0 0 0.0165 0.0310 -0.1588 C 0 0 0 0 0 0 0.0267 1.3757 -0.1050 N 0 0 0 0 0 0 1.2781 2.0758 0.1091 C 0 0 0 0 0 0 2.3287 1.4690 -0.5780 O 0 0 0 0 0 0 1.1430 3.4849 -0.4763 C 0 0 0 0 0 0 1.5966 2.1475 1.6157 C 0 0 0 0 0 0 -0.0406 -4.2825 -0.2576 C 0 0 0 0 0 0 0.8259 -5.0022 -1.1096 C 0 0 0 0 0 0 0.8086 -6.4091 -1.1352 C 0 0 0 0 0 0 -0.0799 -7.1168 -0.3045 C 0 0 0 0 0 0 -0.9586 -6.4229 0.5579 C 0 0 0 0 0 0 -0.9266 -5.0088 0.5695 C 0 0 0 0 0 0 -1.8934 -7.1605 1.4319 N 0 3 0 0 0 0 -1.8691 -8.3869 1.4016 O 0 0 0 0 0 0 -2.6523 -6.5130 2.1463 O 0 5 0 0 0 0 3.0427 -0.3618 -2.3699 H 0 0 0 0 0 0 4.4084 0.1870 -1.4057 H 0 0 0 0 0 0 3.8116 -1.4515 -1.2137 H 0 0 0 0 0 0 2.1303 -2.6485 -0.2930 H 0 0 0 0 0 0 -2.1750 -2.5809 -0.1621 H 0 0 0 0 0 0 -2.1407 -0.1184 -0.0848 H 0 0 0 0 0 0 -0.5991 1.8124 -0.7653 H 0 0 0 0 0 0 0.3341 4.0277 0.0140 H 0 0 0 0 0 0 2.0727 4.0360 -0.3305 H 0 0 0 0 0 0 0.9408 3.4308 -1.5466 H 0 0 0 0 0 0 1.6243 1.1552 2.0649 H 0 0 0 0 0 0 2.5618 2.6310 1.7687 H 0 0 0 0 0 0 0.8305 2.7280 2.1304 H 0 0 0 0 0 0 1.5069 -4.4724 -1.7607 H 0 0 0 0 0 0 1.4757 -6.9459 -1.7946 H 0 0 0 0 0 0 -0.0871 -8.1973 -0.3307 H 0 0 0 0 0 0 -1.5889 -4.4726 1.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 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 15 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 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 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 > ZINC00026384 > 2_R_12_4_1_3 > -13.5117 > 7.44884e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC00026384-137 $$$$ ZINC00026416 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.9693 -3.4522 -0.8764 C 0 0 0 0 0 0 -0.3236 -2.3433 -0.0320 C 0 0 2 0 0 0 -0.1757 -2.7345 0.9761 H 0 0 0 0 0 0 -1.0979 -0.9853 0.0645 C 0 0 0 0 0 0 0.0337 -0.0155 -0.1680 C 0 0 0 0 0 0 0.0027 1.3878 -0.0762 C 0 0 0 0 0 0 1.1884 2.1226 -0.3253 C 0 0 0 0 0 0 2.3747 1.4164 -0.6595 C 0 0 0 0 0 0 2.3931 0.0070 -0.7497 C 0 0 0 0 0 0 1.1998 -0.6875 -0.5020 C 0 0 0 0 0 0 1.0087 -2.0087 -0.5247 N 0 0 0 0 0 0 1.1884 3.5951 -0.2378 C 0 0 0 0 0 0 0.1154 4.3502 -0.7604 C 0 0 0 0 0 0 0.1135 5.7550 -0.6774 C 0 0 0 0 0 0 1.1900 6.4248 -0.0670 C 0 0 0 0 0 0 2.2771 5.6949 0.4648 C 0 0 0 0 0 0 2.2613 4.2837 0.3716 C 0 0 0 0 0 0 3.4094 6.3928 1.1072 N 0 3 0 0 0 0 3.3682 7.6169 1.1817 O 0 0 0 0 0 0 4.3399 5.7170 1.5353 O 0 5 0 0 0 0 -1.7205 -0.8011 1.4583 C 0 0 0 0 0 0 -2.1699 -0.7904 -1.0258 C 0 0 0 0 0 0 -1.0521 -3.1683 -1.9256 H 0 0 0 0 0 0 -0.3779 -4.3667 -0.8341 H 0 0 0 0 0 0 -1.9671 -3.6935 -0.5098 H 0 0 0 0 0 0 -0.9150 1.8896 0.1905 H 0 0 0 0 0 0 3.2854 1.9602 -0.8616 H 0 0 0 0 0 0 3.3006 -0.5166 -1.0103 H 0 0 0 0 0 0 1.7884 -2.6149 -0.3160 H 0 0 0 0 0 0 -0.7132 3.8489 -1.2404 H 0 0 0 0 0 0 -0.7135 6.3189 -1.0848 H 0 0 0 0 0 0 1.1809 7.5040 -0.0078 H 0 0 0 0 0 0 3.0844 3.7188 0.7850 H 0 0 0 0 0 0 -2.1835 0.1801 1.5629 H 0 0 0 0 0 0 -2.4881 -1.5518 1.6470 H 0 0 0 0 0 0 -0.9674 -0.8926 2.2418 H 0 0 0 0 0 0 -1.7438 -0.9084 -2.0228 H 0 0 0 0 0 0 -2.9860 -1.5051 -0.9216 H 0 0 0 0 0 0 -2.6041 0.2082 -0.9779 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 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 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 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 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00026416 > 2_R_11_4_1_3 > 15.7765 > 7.94792e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC00026416-138 $$$$ ZINC00026419 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.0584 8.1488 -1.5095 C 0 0 0 0 0 0 -2.4525 8.3605 -0.1127 C 0 0 0 0 0 0 -1.7444 9.7390 -0.0005 C 0 0 0 0 0 0 -0.3703 9.4608 0.4079 N 0 0 0 0 0 0 -0.1376 8.1462 0.4164 C 0 0 0 0 0 0 -1.2909 7.4306 0.1315 C 0 0 0 0 0 0 -1.2836 6.0252 0.0836 C 0 0 0 0 0 0 -0.0712 5.3327 0.3259 C 0 0 0 0 0 0 1.1018 6.0828 0.6081 C 0 0 0 0 0 0 1.0814 7.4944 0.6545 C 0 0 0 0 0 0 -0.0301 3.8588 0.2834 C 0 0 0 0 0 0 -1.0680 3.0901 0.8546 C 0 0 0 0 0 0 -1.0307 1.6839 0.8146 C 0 0 0 0 0 0 0.0503 1.0263 0.1990 C 0 0 0 0 0 0 1.1029 1.7700 -0.3810 C 0 0 0 0 0 0 1.0480 3.1824 -0.3306 C 0 0 0 0 0 0 2.2399 1.0850 -1.0291 N 0 3 0 0 0 0 2.2326 -0.1415 -1.0655 O 0 0 0 0 0 0 3.1400 1.7733 -1.4998 O 0 5 0 0 0 0 -3.5221 8.1919 0.9780 C 0 0 0 0 0 0 -3.4826 7.1500 -1.6126 H 0 0 0 0 0 0 -3.8526 8.8685 -1.7086 H 0 0 0 0 0 0 -2.3023 8.2660 -2.2868 H 0 0 0 0 0 0 -1.7319 10.2618 -0.9581 H 0 0 0 0 0 0 -2.2322 10.3926 0.7242 H 0 0 0 0 0 0 0.3745 10.0995 0.1698 H 0 0 0 0 0 0 -2.1921 5.4899 -0.1471 H 0 0 0 0 0 0 2.0326 5.5718 0.8037 H 0 0 0 0 0 0 1.9791 8.0517 0.8766 H 0 0 0 0 0 0 -1.8995 3.5822 1.3390 H 0 0 0 0 0 0 -1.8311 1.1096 1.2590 H 0 0 0 0 0 0 0.0714 -0.0540 0.1730 H 0 0 0 0 0 0 1.8442 3.7574 -0.7810 H 0 0 0 0 0 0 -3.0974 8.3562 1.9692 H 0 0 0 0 0 0 -4.3380 8.9026 0.8460 H 0 0 0 0 0 0 -3.9487 7.1888 0.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00026419 > 20.3311 > 9.92497e-05 > 1 > ZINC00026419-139 $$$$ ZINC00026786 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.2633 4.2737 3.8338 C 0 0 0 0 0 0 1.3043 3.4175 2.7175 C 0 0 0 0 0 0 0.7624 3.8373 1.4875 C 0 0 0 0 0 0 0.1761 5.1159 1.3609 C 0 0 0 0 0 0 0.1376 5.9669 2.4874 C 0 0 0 0 0 0 0.6789 5.5490 3.7184 C 0 0 0 0 0 0 -0.3862 5.5728 0.0367 C 0 0 0 0 0 0 -1.8373 6.0255 -0.0034 C 0 0 0 0 0 0 -1.4512 4.7095 -0.6213 C 0 0 0 0 0 0 0.5440 6.2911 -0.9120 C 0 0 0 0 0 0 0.1648 6.6966 -2.0125 O 0 0 0 0 0 0 1.7965 6.4417 -0.4499 N 0 0 0 0 0 0 2.9110 7.0532 -1.0558 C 0 0 0 0 0 0 2.9483 7.6682 -2.3423 C 0 0 0 0 0 0 4.2383 8.1022 -2.4605 C 0 0 0 0 0 0 4.8736 7.7396 -1.2914 N 0 0 0 0 0 0 5.8446 7.9253 -1.0801 H 0 0 0 0 0 0 4.0696 7.0958 -0.4227 N 0 0 0 0 0 0 4.9262 8.8264 -3.5730 C 0 0 0 0 0 0 6.3681 8.5492 -3.9249 C 0 0 0 0 0 0 5.9795 9.8740 -3.3029 C 0 0 0 0 0 0 1.6792 3.9524 4.7780 H 0 0 0 0 0 0 1.7521 2.4379 2.8045 H 0 0 0 0 0 0 0.8009 3.1730 0.6355 H 0 0 0 0 0 0 -0.3070 6.9492 2.4086 H 0 0 0 0 0 0 0.6461 6.2074 4.5745 H 0 0 0 0 0 0 -2.3964 6.0055 0.9296 H 0 0 0 0 0 0 -2.1193 6.8215 -0.6909 H 0 0 0 0 0 0 -1.4835 4.6546 -1.7084 H 0 0 0 0 0 0 -1.7489 3.7985 -0.1067 H 0 0 0 0 0 0 1.9651 6.0597 0.4688 H 0 0 0 0 0 0 2.1533 7.7747 -3.0659 H 0 0 0 0 0 0 4.2414 9.0131 -4.3986 H 0 0 0 0 0 0 6.9173 7.8406 -3.3083 H 0 0 0 0 0 0 6.6319 8.5462 -4.9807 H 0 0 0 0 0 0 5.9844 10.7529 -3.9445 H 0 0 0 0 0 0 6.2680 10.0535 -2.2692 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00026786 > 2.97078 > 0.000111424 > 1 > ZINC00026786-140 $$$$ ZINC00026786 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.0320 4.5946 3.9337 C 0 0 0 0 0 0 1.4035 3.6931 2.9186 C 0 0 0 0 0 0 1.0017 3.9248 1.5891 C 0 0 0 0 0 0 0.2266 5.0591 1.2614 C 0 0 0 0 0 0 -0.1444 5.9559 2.2875 C 0 0 0 0 0 0 0.2564 5.7259 3.6176 C 0 0 0 0 0 0 -0.1784 5.3224 -0.1691 C 0 0 0 0 0 0 -1.6575 5.4950 -0.4746 C 0 0 0 0 0 0 -0.9498 4.2393 -0.9058 C 0 0 0 0 0 0 0.7617 6.1441 -1.0184 C 0 0 0 0 0 0 0.5174 6.4087 -2.1961 O 0 0 0 0 0 0 1.8699 6.5493 -0.3722 N 0 0 0 0 0 0 2.9122 7.2914 -0.8222 C 0 0 0 0 0 0 3.1123 7.8377 -2.0585 C 0 0 0 0 0 0 4.3709 8.4930 -1.9212 C 0 0 0 0 0 0 4.8878 8.3571 -0.7048 N 0 0 0 0 0 0 4.1324 7.3586 0.9359 H 0 0 0 0 0 0 3.9868 7.6165 -0.0305 N 0 0 0 0 0 0 5.1282 9.2730 -2.9554 C 0 0 0 0 0 0 5.1427 8.8334 -4.4008 C 0 0 0 0 0 0 6.3932 8.7151 -3.5619 C 0 0 0 0 0 0 1.3363 4.4152 4.9551 H 0 0 0 0 0 0 1.9939 2.8208 3.1609 H 0 0 0 0 0 0 1.2916 3.2256 0.8167 H 0 0 0 0 0 0 -0.7409 6.8275 2.0553 H 0 0 0 0 0 0 -0.0347 6.4158 4.3970 H 0 0 0 0 0 0 -2.3552 5.4258 0.3572 H 0 0 0 0 0 0 -1.9526 6.1825 -1.2659 H 0 0 0 0 0 0 -0.7879 4.1158 -1.9757 H 0 0 0 0 0 0 -1.1687 3.3207 -0.3657 H 0 0 0 0 0 0 1.9083 6.2410 0.5882 H 0 0 0 0 0 0 2.4740 7.7845 -2.9285 H 0 0 0 0 0 0 5.0969 10.3419 -2.7537 H 0 0 0 0 0 0 4.6207 7.9128 -4.6548 H 0 0 0 0 0 0 5.1150 9.6113 -5.1607 H 0 0 0 0 0 0 7.2039 9.4143 -3.7545 H 0 0 0 0 0 0 6.6990 7.7202 -3.2438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 32 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00026786 > 7.86595 > 0.000148009 > 1 > ZINC00026786-141 $$$$ ZINC00027212 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5892 0.0411 0.1607 C 0 0 0 0 0 0 -5.1158 1.0025 1.2345 C 0 0 0 0 0 0 -6.0449 1.5211 2.1604 C 0 0 0 0 0 0 -5.6292 2.4350 3.1494 C 0 0 0 0 0 0 -4.2804 2.8384 3.2086 C 0 0 0 0 0 0 -3.3445 2.3234 2.2878 C 0 0 0 0 0 0 -3.7575 1.3903 1.3102 C 0 0 0 0 0 0 -2.8412 0.8857 0.4253 O 0 0 0 0 0 0 -2.2655 -0.3448 0.8448 C 0 0 0 0 0 0 -1.1242 -0.7778 -0.0972 C 0 0 2 0 0 0 -1.4747 -0.6705 -1.1241 H 0 0 0 0 0 0 -0.7970 -2.2819 0.1341 C 0 0 0 0 0 0 0.5678 -2.7418 -0.4388 C 0 0 0 0 0 0 1.7520 -1.9227 0.1167 C 0 0 0 0 0 0 1.3942 -0.4791 0.1438 C 0 0 0 0 0 0 0.1297 0.0455 0.0596 C 0 0 0 0 0 0 0.2055 1.4390 0.0237 N 0 0 0 0 0 0 1.5026 1.6999 0.1470 C 0 0 0 0 0 0 2.2574 0.5990 0.2302 N 0 0 0 0 0 0 3.2634 0.5740 0.3044 H 0 0 0 0 0 0 -1.8996 2.7815 2.3394 C 0 0 0 0 0 0 -6.5916 2.9669 4.1010 C 0 0 0 0 0 0 -7.3575 3.3894 4.8584 N 0 0 0 0 0 0 -5.4836 -0.9885 0.5015 H 0 0 0 0 0 0 -6.6366 0.2158 -0.0858 H 0 0 0 0 0 0 -5.0091 0.1635 -0.7546 H 0 0 0 0 0 0 -7.0824 1.2225 2.1097 H 0 0 0 0 0 0 -3.9659 3.5491 3.9598 H 0 0 0 0 0 0 -3.0472 -1.1048 0.8382 H 0 0 0 0 0 0 -1.8997 -0.2776 1.8707 H 0 0 0 0 0 0 -1.6034 -2.9005 -0.2606 H 0 0 0 0 0 0 -0.7724 -2.4700 1.2084 H 0 0 0 0 0 0 0.5375 -2.6225 -1.5229 H 0 0 0 0 0 0 0.7274 -3.8045 -0.2536 H 0 0 0 0 0 0 2.6454 -2.0901 -0.4858 H 0 0 0 0 0 0 1.9844 -2.2531 1.1297 H 0 0 0 0 0 0 1.9050 2.7027 0.1618 H 0 0 0 0 0 0 -1.5914 3.1518 1.3610 H 0 0 0 0 0 0 -1.7537 3.5814 3.0648 H 0 0 0 0 0 0 -1.2441 1.9527 2.6059 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 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 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 11 1 0 0 0 10 16 1 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 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 M END > ZINC00027212 > 10_R_9_16_12_11 > 19.0157 > 8.3722e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC00027212-142 $$$$ ZINC00032057 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.7773 1.3763 0.7779 C 0 0 0 0 0 0 6.9480 -0.1099 0.5091 C 0 0 0 0 0 0 8.2150 -0.6987 0.6924 C 0 0 0 0 0 0 8.4141 -2.0710 0.4578 C 0 0 0 0 0 0 7.3363 -2.8809 0.0258 C 0 0 0 0 0 0 6.0692 -2.2859 -0.1598 C 0 0 0 0 0 0 5.8585 -0.9085 0.0880 C 0 0 0 0 0 0 4.6004 -0.2754 -0.1079 N 0 0 0 0 0 0 3.3699 -0.8101 -0.1743 C 0 0 0 0 0 0 3.0995 -1.9925 0.0293 O 0 0 0 0 0 0 2.2758 0.1909 -0.4143 C 0 0 0 0 0 0 1.0182 0.0161 0.2040 C 0 0 0 0 0 0 -0.0221 0.9400 -0.0173 C 0 0 0 0 0 0 0.1844 2.0416 -0.8690 C 0 0 0 0 0 0 1.4283 2.2149 -1.5052 C 0 0 0 0 0 0 2.4693 1.2915 -1.2835 C 0 0 0 0 0 0 7.4997 -4.3764 -0.2489 C 0 0 0 0 0 0 6.6140 -5.2199 0.6821 C 0 0 0 0 0 0 7.2400 -4.7085 -1.7269 C 0 0 0 0 0 0 9.6642 -2.5792 0.6561 O 0 0 0 0 0 0 6.0051 1.5428 1.5297 H 0 0 0 0 0 0 7.7013 1.8208 1.1489 H 0 0 0 0 0 0 6.4986 1.9010 -0.1361 H 0 0 0 0 0 0 9.0514 -0.0981 1.0188 H 0 0 0 0 0 0 5.2595 -2.9100 -0.5044 H 0 0 0 0 0 0 4.6172 0.7289 -0.1567 H 0 0 0 0 0 0 0.8524 -0.8330 0.8533 H 0 0 0 0 0 0 -0.9795 0.7992 0.4635 H 0 0 0 0 0 0 -0.6152 2.7477 -1.0417 H 0 0 0 0 0 0 1.5800 3.0528 -2.1706 H 0 0 0 0 0 0 3.4088 1.4290 -1.7993 H 0 0 0 0 0 0 8.5277 -4.6687 -0.0430 H 0 0 0 0 0 0 5.5533 -5.0220 0.5241 H 0 0 0 0 0 0 6.7757 -6.2860 0.5211 H 0 0 0 0 0 0 6.8356 -5.0080 1.7287 H 0 0 0 0 0 0 7.9030 -4.1370 -2.3774 H 0 0 0 0 0 0 7.4123 -5.7659 -1.9289 H 0 0 0 0 0 0 6.2143 -4.4820 -2.0194 H 0 0 0 0 0 0 9.7161 -3.5082 0.5013 H 0 0 0 0 0 0 1 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 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 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 31 1 0 0 0 17 18 1 0 0 0 17 19 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 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00032057 > 2.32862 > 8.86497e-05 > 1 > ZINC00032057-143 $$$$ ZINC00032149 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.1746 3.7219 -0.6489 C 0 0 0 0 0 0 3.3422 2.3226 -0.4776 O 0 0 0 0 0 0 2.2289 1.5502 -0.2209 C 0 0 0 0 0 0 0.9339 2.0868 -0.0217 C 0 0 0 0 0 0 -0.1639 1.2426 0.2354 C 0 0 0 0 0 0 0.0226 -0.1568 0.3110 C 0 0 0 0 0 0 1.3104 -0.6920 0.1005 C 0 0 0 0 0 0 2.4178 0.1505 -0.1628 C 0 0 0 0 0 0 3.6993 -0.3172 -0.3664 O 0 0 0 0 0 0 3.9152 -1.7205 -0.3900 C 0 0 0 0 0 0 -1.0899 -1.0662 0.6276 N 0 3 0 0 0 0 -1.7944 -0.8010 1.5966 O 0 0 0 0 0 0 -1.1902 -2.0893 -0.0415 O 0 5 0 0 0 0 -1.4809 1.8387 0.3811 C 0 0 0 0 0 0 -1.7893 2.7203 1.3497 N 0 0 0 0 0 0 -1.1582 3.0077 2.0784 H 0 0 0 0 0 0 -3.1141 3.0778 1.1791 C 0 0 0 0 0 0 -3.9958 3.9334 1.8627 C 0 0 0 0 0 0 -5.3187 4.0624 1.3930 C 0 0 0 0 0 0 -5.7412 3.3415 0.2554 C 0 0 0 0 0 0 -4.8455 2.4856 -0.4220 C 0 0 0 0 0 0 -3.5184 2.3394 0.0303 C 0 0 0 0 0 0 -2.4763 1.5750 -0.4639 N 0 0 0 0 0 0 2.8084 4.1944 0.2633 H 0 0 0 0 0 0 4.1385 4.1715 -0.8875 H 0 0 0 0 0 0 2.4948 3.9452 -1.4723 H 0 0 0 0 0 0 0.7493 3.1482 -0.0814 H 0 0 0 0 0 0 1.4203 -1.7639 0.1599 H 0 0 0 0 0 0 3.3284 -2.2023 -1.1733 H 0 0 0 0 0 0 4.9666 -1.9178 -0.5988 H 0 0 0 0 0 0 3.6801 -2.1764 0.5725 H 0 0 0 0 0 0 -3.6721 4.4825 2.7334 H 0 0 0 0 0 0 -6.0145 4.7138 1.9052 H 0 0 0 0 0 0 -6.7579 3.4433 -0.0993 H 0 0 0 0 0 0 -5.1637 1.9303 -1.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00032149 > -7.28105 > 5.28685e-05 > 1 > ZINC00032149-144 $$$$ ZINC00032149 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.1539 3.6707 -0.8582 C 0 0 0 0 0 0 3.3186 2.2738 -0.6649 O 0 0 0 0 0 0 2.2271 1.5098 -0.3132 C 0 0 0 0 0 0 0.9306 2.0406 -0.1125 C 0 0 0 0 0 0 -0.1533 1.2115 0.2440 C 0 0 0 0 0 0 0.0702 -0.1794 0.4179 C 0 0 0 0 0 0 1.3601 -0.7105 0.2076 C 0 0 0 0 0 0 2.4429 0.1235 -0.1555 C 0 0 0 0 0 0 3.7241 -0.3372 -0.3682 O 0 0 0 0 0 0 3.9843 -1.7279 -0.2400 C 0 0 0 0 0 0 -1.0202 -1.0887 0.8138 N 0 3 0 0 0 0 -1.8500 -0.6792 1.6182 O 0 0 0 0 0 0 -1.0484 -2.1974 0.2982 O 0 5 0 0 0 0 -1.4815 1.8220 0.4049 C 0 0 0 0 0 0 -1.8673 2.5864 1.4600 N 0 0 0 0 0 0 -1.2828 2.7940 2.2607 H 0 0 0 0 0 0 -3.1925 2.9735 1.2664 C 0 0 0 0 0 0 -4.0495 3.7415 2.0489 C 0 0 0 0 0 0 -5.3537 3.9436 1.5469 C 0 0 0 0 0 0 -5.7618 3.3937 0.3133 C 0 0 0 0 0 0 -4.8845 2.6164 -0.4741 C 0 0 0 0 0 0 -3.6021 2.4210 0.0300 C 0 0 0 0 0 0 2.8210 4.1644 0.0556 H 0 0 0 0 0 0 4.1130 4.1083 -1.1363 H 0 0 0 0 0 0 2.4508 3.8828 -1.6646 H 0 0 0 0 0 0 0.7463 3.0965 -0.2414 H 0 0 0 0 0 0 1.4979 -1.7736 0.3411 H 0 0 0 0 0 0 3.3969 -2.3123 -0.9495 H 0 0 0 0 0 0 5.0368 -1.9166 -0.4521 H 0 0 0 0 0 0 3.7858 -2.0803 0.7731 H 0 0 0 0 0 0 -3.7568 4.1690 2.9987 H 0 0 0 0 0 0 -6.0610 4.5320 2.1201 H 0 0 0 0 0 0 -6.7734 3.5722 -0.0332 H 0 0 0 0 0 0 -5.2183 2.2005 -1.4155 H 0 0 0 0 0 0 -2.5101 1.7188 -0.4786 N 0 3 0 0 0 0 -2.4737 1.2053 -1.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 35 36 1 0 0 0 M CHG 3 11 1 13 -1 35 1 M END > ZINC00032149 > 26.7311 > 8.48107e-05 > 1 > ZINC00032149-145 $$$$ ZINC00032843 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0347 1.9124 -0.9346 C 0 0 0 0 0 0 -0.7710 3.2884 -0.8069 C 0 0 0 0 0 0 0.2120 3.7460 0.0947 C 0 0 0 0 0 0 0.9128 2.8059 0.8887 C 0 0 0 0 0 0 0.6555 1.4201 0.7703 C 0 0 0 0 0 0 -0.3231 0.9834 -0.1524 C 0 0 0 0 0 0 1.3913 0.4445 1.6000 N 0 3 0 0 0 0 1.1684 -0.7492 1.4209 O 0 0 0 0 0 0 2.1849 0.8675 2.4340 O 0 5 0 0 0 0 0.4142 5.1502 0.1821 N 0 0 0 0 0 0 1.4860 5.8272 0.6312 C 0 0 0 0 0 0 2.5397 5.2927 0.9718 O 0 0 0 0 0 0 1.3783 7.3066 0.6018 C 0 0 0 0 0 0 2.3390 8.2859 0.4837 C 0 0 0 0 0 0 1.7946 9.6098 0.5407 C 0 0 0 0 0 0 0.4343 9.6188 0.7062 C 0 0 0 0 0 0 -0.2131 8.0077 0.8100 S 0 0 0 0 0 0 2.6403 10.8454 0.4231 C 0 0 0 0 0 0 4.1349 10.5478 0.6395 C 0 0 0 0 0 0 4.5871 9.2875 -0.1194 C 0 0 0 0 0 0 3.8151 8.0321 0.3280 C 0 0 0 0 0 0 -1.7834 1.5679 -1.6335 H 0 0 0 0 0 0 -1.3251 3.9878 -1.4166 H 0 0 0 0 0 0 1.6530 3.1331 1.6042 H 0 0 0 0 0 0 -0.5337 -0.0715 -0.2580 H 0 0 0 0 0 0 -0.3266 5.7326 -0.1739 H 0 0 0 0 0 0 -0.2264 10.4705 0.7835 H 0 0 0 0 0 0 2.5052 11.2785 -0.5686 H 0 0 0 0 0 0 2.3136 11.6059 1.1333 H 0 0 0 0 0 0 4.7342 11.4103 0.3463 H 0 0 0 0 0 0 4.3174 10.3948 1.7042 H 0 0 0 0 0 0 4.4194 9.4460 -1.1855 H 0 0 0 0 0 0 5.6589 9.1270 0.0013 H 0 0 0 0 0 0 3.9960 7.2236 -0.3814 H 0 0 0 0 0 0 4.2173 7.6858 1.2810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00032843 > 22.9197 > 0.000111017 > 1 > ZINC00032843-146 $$$$ ZINC00033273 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2048 3.7030 0.2076 C 0 0 0 0 0 0 1.1897 2.1875 0.1178 C 0 0 0 0 0 0 2.4089 1.4931 -0.0340 C 0 0 0 0 0 0 2.3931 0.0906 -0.1143 C 0 0 0 0 0 0 1.1810 -0.6535 -0.0470 C 0 0 0 0 0 0 -0.0265 0.0567 0.1041 C 0 0 0 0 0 0 -0.0305 1.4678 0.1873 C 0 0 0 0 0 0 -1.3530 2.1949 0.3539 C 0 0 0 0 0 0 1.4185 -2.0140 -0.1504 N 0 0 0 0 0 0 2.7440 -2.0656 -0.2663 C 0 0 0 0 0 0 3.3672 -0.8800 -0.2595 N 0 0 0 0 0 0 4.3649 -0.7739 -0.3224 H 0 0 0 0 0 0 3.6660 -3.5502 -0.4250 S 0 0 0 0 0 0 2.3922 -4.7500 -0.1739 C 0 0 0 0 0 0 1.6465 -5.0671 0.9499 C 0 0 0 0 0 0 0.7381 -6.0883 0.6383 N 0 0 0 0 0 0 0.9593 -6.3234 -0.6458 C 0 0 0 0 0 0 1.9218 -5.5697 -1.1951 N 0 0 0 0 0 0 2.3736 -5.5980 -2.5716 C 0 0 0 0 0 0 1.7251 -4.4953 2.2690 N 0 3 0 0 0 0 2.6684 -3.7542 2.5302 O 0 0 0 0 0 0 0.8535 -4.8006 3.0790 O 0 5 0 0 0 0 0.7838 4.0330 1.1576 H 0 0 0 0 0 0 2.2178 4.0994 0.1366 H 0 0 0 0 0 0 0.6185 4.1394 -0.6013 H 0 0 0 0 0 0 3.3438 2.0293 -0.0858 H 0 0 0 0 0 0 -0.9459 -0.5046 0.1585 H 0 0 0 0 0 0 -1.3582 2.7705 1.2798 H 0 0 0 0 0 0 -1.5221 2.8770 -0.4795 H 0 0 0 0 0 0 -2.1913 1.4988 0.3903 H 0 0 0 0 0 0 0.4039 -7.0652 -1.2019 H 0 0 0 0 0 0 3.4407 -5.8195 -2.6030 H 0 0 0 0 0 0 1.8349 -6.3611 -3.1338 H 0 0 0 0 0 0 2.1973 -4.6258 -3.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00033273 > -2.06569 > 0.000111858 > 1 > ZINC00033273-147 $$$$ ZINC00033273 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1723 3.6351 0.1571 C 0 0 0 0 0 0 1.1901 2.1174 0.0988 C 0 0 0 0 0 0 2.4271 1.4468 -0.0034 C 0 0 0 0 0 0 2.4422 0.0443 -0.0557 C 0 0 0 0 0 0 1.2429 -0.7230 -0.0080 C 0 0 0 0 0 0 0.0165 -0.0375 0.0935 C 0 0 0 0 0 0 -0.0169 1.3745 0.1472 C 0 0 0 0 0 0 -1.3568 2.0815 0.2585 C 0 0 0 0 0 0 1.5107 -2.0850 -0.0742 N 0 0 0 0 0 0 2.8411 -2.1043 -0.1569 C 0 0 0 0 0 0 3.4407 -0.9082 -0.1534 N 0 0 0 0 0 0 4.4373 -0.7621 -0.1950 H 0 0 0 0 0 0 3.7669 -3.5899 -0.2615 S 0 0 0 0 0 0 2.4443 -4.7572 -0.1525 C 0 0 0 0 0 0 1.7197 -5.0631 0.9723 C 0 0 0 0 0 0 0.8269 -6.1711 -0.7230 C 0 0 0 0 0 0 1.8648 -5.4487 -1.1860 N 0 0 0 0 0 0 2.2554 -5.4205 -2.5982 C 0 0 0 0 0 0 1.8607 -4.5779 2.3529 N 0 3 0 0 0 0 2.7950 -3.8454 2.6448 O 0 0 0 0 0 0 1.0141 -4.9808 3.1434 O 0 5 0 0 0 0 0.7155 3.9774 1.0861 H 0 0 0 0 0 0 2.1784 4.0522 0.1091 H 0 0 0 0 0 0 0.6034 4.0442 -0.6783 H 0 0 0 0 0 0 3.3499 2.0067 -0.0394 H 0 0 0 0 0 0 -0.9003 -0.6031 0.1312 H 0 0 0 0 0 0 -1.4000 2.6774 1.1707 H 0 0 0 0 0 0 -1.5114 2.7448 -0.5931 H 0 0 0 0 0 0 -2.1861 1.3746 0.2840 H 0 0 0 0 0 0 0.1783 -6.8045 -1.3081 H 0 0 0 0 0 0 3.3334 -5.5706 -2.6768 H 0 0 0 0 0 0 1.7423 -6.2064 -3.1540 H 0 0 0 0 0 0 1.9976 -4.4477 -3.0199 H 0 0 0 0 0 0 0.7360 -5.9341 0.5960 N 0 3 0 0 0 0 0.0444 -6.2976 1.2441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 34 2 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 34 35 1 0 0 0 M CHG 3 19 1 21 -1 34 1 M END > ZINC00033273 > -22.7058 > 8.73711e-05 > 1 > ZINC00033273-148 $$$$ ZINC00033342 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.1476 -0.8444 2.5541 C 0 0 0 0 0 0 5.5315 -1.1671 1.1798 C 0 0 0 0 0 0 4.5029 -0.0775 0.8053 C 0 0 0 0 0 0 3.5025 -0.4511 -0.3473 C 0 0 2 0 0 0 3.2602 -1.9044 -0.4406 N 0 0 0 0 0 0 3.8640 -2.7601 0.3203 C 0 0 0 0 0 0 4.8101 -2.4203 1.2658 N 0 0 0 0 0 0 3.6006 -4.5518 0.3278 S 0 0 0 0 0 0 2.3311 -4.7136 -0.9563 C 0 0 0 0 0 0 4.0529 -0.0475 -1.7349 C 0 0 0 0 0 0 2.1600 0.3004 -0.1121 C 0 0 0 0 0 0 0.9431 -0.4205 0.0305 C 0 0 0 0 0 0 -0.2832 0.2329 0.2533 C 0 0 0 0 0 0 -0.3293 1.6317 0.3422 C 0 0 0 0 0 0 0.8581 2.3720 0.2064 C 0 0 0 0 0 0 2.0890 1.7228 -0.0184 C 0 0 0 0 0 0 3.1888 2.5238 -0.1367 O 0 0 0 0 0 0 -1.5227 2.2570 0.5594 O 0 0 0 0 0 0 6.6830 -1.2788 0.1578 C 0 0 0 0 0 0 6.8680 -1.6020 2.8650 H 0 0 0 0 0 0 6.6710 0.1127 2.5361 H 0 0 0 0 0 0 5.3854 -0.7809 3.3323 H 0 0 0 0 0 0 5.0120 0.8657 0.6115 H 0 0 0 0 0 0 3.9014 0.1045 1.6986 H 0 0 0 0 0 0 5.2127 -3.1299 1.8598 H 0 0 0 0 0 0 1.4411 -4.1461 -0.6832 H 0 0 0 0 0 0 2.7035 -4.3335 -1.9079 H 0 0 0 0 0 0 2.0518 -5.7588 -1.0840 H 0 0 0 0 0 0 4.3403 0.9994 -1.7987 H 0 0 0 0 0 0 4.9238 -0.6305 -2.0233 H 0 0 0 0 0 0 3.3004 -0.2187 -2.5059 H 0 0 0 0 0 0 0.9181 -1.4973 -0.0257 H 0 0 0 0 0 0 -1.1906 -0.3441 0.3573 H 0 0 0 0 0 0 0.8397 3.4495 0.2727 H 0 0 0 0 0 0 3.9677 2.0353 -0.3491 H 0 0 0 0 0 0 -1.4508 3.1980 0.5992 H 0 0 0 0 0 0 6.3529 -1.6683 -0.8032 H 0 0 0 0 0 0 7.1553 -0.3118 -0.0188 H 0 0 0 0 0 0 7.4597 -1.9589 0.5092 H 0 0 0 0 0 0 1 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 19 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 10 1 0 0 0 4 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 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00033342 > 4_R_5_11_3_10 > 7.02422 > 0.000112912 > 1 > 4_R_5_11_3_10 > 4_R_5_11_3_10 > ZINC00033342-149 $$$$ ZINC00033767 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.8838 -1.4980 0.6204 C 0 0 0 0 0 0 -0.3977 -1.8437 0.7772 C 0 0 0 0 0 0 0.1298 -2.3506 -0.4414 O 0 0 0 0 0 0 0.6389 -1.5100 -1.3750 C 0 0 0 0 0 0 0.6809 -0.2886 -1.2089 O 0 0 0 0 0 0 1.1396 -2.1923 -2.6149 C 0 0 0 0 0 0 1.1975 -3.5432 -2.8050 C 0 0 0 0 0 0 1.8039 -4.0622 -3.9250 O 0 0 0 0 0 0 2.8354 -3.3431 -4.4872 C 0 0 0 0 0 0 3.9048 -4.0123 -5.1132 C 0 0 0 0 0 0 4.9844 -3.2790 -5.6435 C 0 0 0 0 0 0 4.9998 -1.8726 -5.5423 C 0 0 0 0 0 0 3.9317 -1.1996 -4.9172 C 0 0 0 0 0 0 2.8439 -1.9354 -4.4016 C 0 0 0 0 0 0 1.6554 -1.2678 -3.7278 C 0 0 1 0 0 0 2.0381 -0.3458 -3.2878 H 0 0 0 0 0 0 0.5351 -0.9144 -4.7593 C 0 0 0 0 0 0 -0.6245 -0.1062 -4.1475 C 0 0 0 0 0 0 1.0574 -0.1754 -6.0075 C 0 0 0 0 0 0 6.0152 -3.9378 -6.2471 O 0 0 0 0 0 0 0.7338 -4.5507 -1.9799 N 0 0 0 0 0 0 -2.0288 -0.7109 -0.1203 H 0 0 0 0 0 0 -2.4589 -2.3683 0.3042 H 0 0 0 0 0 0 -2.3003 -1.1453 1.5638 H 0 0 0 0 0 0 0.1680 -0.9769 1.1231 H 0 0 0 0 0 0 -0.2823 -2.6120 1.5417 H 0 0 0 0 0 0 3.8987 -5.0901 -5.1770 H 0 0 0 0 0 0 5.8238 -1.2992 -5.9402 H 0 0 0 0 0 0 3.9424 -0.1220 -4.8436 H 0 0 0 0 0 0 0.1153 -1.8560 -5.1181 H 0 0 0 0 0 0 -0.2671 0.8162 -3.6883 H 0 0 0 0 0 0 -1.3613 0.1648 -4.9041 H 0 0 0 0 0 0 -1.1582 -0.6747 -3.3867 H 0 0 0 0 0 0 1.7453 -0.7918 -6.5863 H 0 0 0 0 0 0 0.2413 0.0893 -6.6802 H 0 0 0 0 0 0 1.5740 0.7456 -5.7362 H 0 0 0 0 0 0 6.6928 -3.3665 -6.5726 H 0 0 0 0 0 0 0.3397 -4.3368 -1.0728 H 0 0 0 0 0 0 0.9152 -5.5231 -2.1820 H 0 0 0 0 0 0 1 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 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 27 1 0 0 0 11 12 1 0 0 0 11 20 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 15 17 1 0 0 0 17 18 1 0 0 0 17 19 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 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00033767 > 15_R_6_14_17_16 > 33.4585 > 9.60719e-05 > 1 > 15_R_6_14_17_16 > 15_R_6_14_17_16 > ZINC00033767-150 $$$$ ZINC00033768 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.0437 1.6904 1.7458 C 0 0 0 0 0 0 0.4515 1.4234 0.3223 C 0 0 0 0 0 0 0.3677 0.0339 0.0590 O 0 0 0 0 0 0 0.7034 -0.4380 -1.1586 C 0 0 0 0 0 0 1.1040 0.2986 -2.0657 O 0 0 0 0 0 0 0.5384 -1.9241 -1.2832 C 0 0 0 0 0 0 0.9094 -2.6031 -2.4045 C 0 0 0 0 0 0 0.8713 -3.9769 -2.4390 O 0 0 0 0 0 0 1.0562 -4.6526 -1.2532 C 0 0 0 0 0 0 1.6857 -5.9124 -1.2522 C 0 0 0 0 0 0 1.9232 -6.5840 -0.0370 C 0 0 0 0 0 0 1.5372 -5.9921 1.1831 C 0 0 0 0 0 0 0.9070 -4.7322 1.1866 C 0 0 0 0 0 0 0.6545 -4.0687 -0.0331 C 0 0 0 0 0 0 -0.0346 -2.7131 -0.0927 C 0 0 2 0 0 0 0.2211 -2.2209 0.8455 H 0 0 0 0 0 0 -1.5882 -2.8627 -0.1885 C 0 0 0 0 0 0 -2.1800 -3.8535 0.8340 C 0 0 0 0 0 0 -2.3406 -1.5235 -0.0787 C 0 0 0 0 0 0 2.5341 -7.8037 -0.0486 O 0 0 0 0 0 0 1.3774 -2.0755 -3.5932 N 0 0 0 0 0 0 -1.0789 1.3703 1.8662 H 0 0 0 0 0 0 0.5617 1.1554 2.4777 H 0 0 0 0 0 0 0.0078 2.7534 1.9810 H 0 0 0 0 0 0 1.4831 1.7600 0.2099 H 0 0 0 0 0 0 -0.1559 1.9756 -0.3966 H 0 0 0 0 0 0 1.9943 -6.3575 -2.1863 H 0 0 0 0 0 0 1.7182 -6.4943 2.1218 H 0 0 0 0 0 0 0.6083 -4.2829 2.1220 H 0 0 0 0 0 0 -1.8125 -3.2764 -1.1736 H 0 0 0 0 0 0 -1.9301 -3.5673 1.8558 H 0 0 0 0 0 0 -3.2669 -3.8961 0.7591 H 0 0 0 0 0 0 -1.8214 -4.8697 0.6691 H 0 0 0 0 0 0 -2.0945 -0.8518 -0.9003 H 0 0 0 0 0 0 -3.4200 -1.6728 -0.1159 H 0 0 0 0 0 0 -2.1101 -1.0130 0.8569 H 0 0 0 0 0 0 2.6529 -8.1788 0.8097 H 0 0 0 0 0 0 1.5467 -1.0787 -3.6768 H 0 0 0 0 0 0 1.7333 -2.6623 -4.3330 H 0 0 0 0 0 0 1 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 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 27 1 0 0 0 11 12 1 0 0 0 11 20 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 15 17 1 0 0 0 17 18 1 0 0 0 17 19 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 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00033768 > 15_S_6_14_17_16 > 33.7782 > 0.000103832 > 1 > 15_S_6_14_17_16 > 15_S_6_14_17_16 > ZINC00033768-151 $$$$ ZINC00033888 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.1516 10.1284 0.0941 C 0 0 0 0 0 0 -1.5218 10.4337 0.1061 C 0 0 0 0 0 0 -2.4649 9.3926 0.1014 C 0 0 0 0 0 0 -2.0522 8.0452 0.0848 C 0 0 0 0 0 0 -0.6605 7.7100 0.0723 C 0 0 0 0 0 0 0.2690 8.7849 0.0775 C 0 0 0 0 0 0 -0.1363 6.3044 0.0544 C 0 0 0 0 0 0 1.1919 6.1476 0.0385 N 0 0 0 0 0 0 3.3470 3.9052 -0.0494 H 0 0 0 0 0 0 1.7419 4.9232 0.0239 C 0 0 0 0 0 0 3.0976 4.8127 -0.0019 O 0 0 0 0 0 0 0.9245 3.7724 0.0283 C 0 0 0 0 0 0 1.1905 2.3418 0.0198 C 0 0 0 0 0 0 0.0136 1.6261 0.0146 C 0 0 0 0 0 0 -1.4285 2.5996 0.0225 S 0 0 0 0 0 0 -0.4691 4.0670 0.0391 C 0 0 0 0 0 0 -1.0312 5.3072 0.0532 N 0 0 0 0 0 0 -0.0732 0.1343 -0.0006 C 0 0 0 0 0 0 1.2580 -0.5139 -0.4167 C 0 0 0 0 0 0 2.4517 0.1553 0.2894 C 0 0 0 0 0 0 2.5380 1.6664 -0.0064 C 0 0 0 0 0 0 -3.0473 7.1084 0.0816 O 0 0 0 0 0 0 0.5806 10.9233 0.0977 H 0 0 0 0 0 0 -1.8511 11.4625 0.1189 H 0 0 0 0 0 0 -3.5195 9.6274 0.1107 H 0 0 0 0 0 0 1.3316 8.5912 0.0687 H 0 0 0 0 0 0 -0.3483 -0.2111 0.9967 H 0 0 0 0 0 0 -0.8711 -0.1918 -0.6690 H 0 0 0 0 0 0 1.2355 -1.5850 -0.2133 H 0 0 0 0 0 0 1.3862 -0.4067 -1.4947 H 0 0 0 0 0 0 2.3354 0.0119 1.3648 H 0 0 0 0 0 0 3.3869 -0.3354 0.0172 H 0 0 0 0 0 0 3.2180 2.1242 0.7127 H 0 0 0 0 0 0 2.9891 1.8034 -0.9905 H 0 0 0 0 0 0 -2.6558 6.2361 0.0713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00033888 > -11.6432 > 8.24356e-05 > 1 > ZINC00033888-152 $$$$ ZINC00034144 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -11.4504 0.6220 -0.9243 C 0 0 0 0 0 0 -10.0255 1.1922 -0.8625 C 0 0 0 0 0 0 -10.0510 2.6841 -0.4888 C 0 0 0 0 0 0 -9.1406 0.3613 0.0897 C 0 0 0 0 0 0 -7.6790 0.7745 0.0696 C 0 0 0 0 0 0 -7.1383 1.5341 1.1278 C 0 0 0 0 0 0 -5.7820 1.9127 1.1061 C 0 0 0 0 0 0 -4.9526 1.5299 0.0319 C 0 0 0 0 0 0 -5.4976 0.7774 -1.0303 C 0 0 0 0 0 0 -6.8534 0.3978 -1.0095 C 0 0 0 0 0 0 -3.5466 1.9441 0.0170 C 0 0 0 0 0 0 -3.1308 3.2510 -0.0259 C 0 0 0 0 0 0 -1.3997 3.4004 -0.0357 S 0 0 0 0 0 0 -1.2124 1.6713 0.0337 C 0 0 0 0 0 0 -2.4322 1.0302 0.0610 C 0 0 0 0 0 0 -2.6506 -0.3803 0.1373 C 0 0 0 0 0 0 -2.8215 -1.5253 0.1917 N 0 0 0 0 0 0 0.0752 1.1463 0.0577 N 0 0 0 0 0 0 -11.9408 0.6700 0.0486 H 0 0 0 0 0 0 -12.0662 1.1753 -1.6341 H 0 0 0 0 0 0 -11.4449 -0.4211 -1.2424 H 0 0 0 0 0 0 -9.6039 1.1111 -1.8657 H 0 0 0 0 0 0 -10.4362 2.8350 0.5199 H 0 0 0 0 0 0 -9.0536 3.1228 -0.5326 H 0 0 0 0 0 0 -10.6814 3.2512 -1.1743 H 0 0 0 0 0 0 -9.1924 -0.6940 -0.1823 H 0 0 0 0 0 0 -9.5234 0.4249 1.1093 H 0 0 0 0 0 0 -7.7620 1.8312 1.9584 H 0 0 0 0 0 0 -5.3765 2.4942 1.9213 H 0 0 0 0 0 0 -4.8764 0.4866 -1.8651 H 0 0 0 0 0 0 -7.2581 -0.1829 -1.8259 H 0 0 0 0 0 0 -3.7463 4.1374 -0.0627 H 0 0 0 0 0 0 0.2824 0.1575 0.1065 H 0 0 0 0 0 0 0.8970 1.7343 0.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00034144 > 26.6048 > 7.17328e-05 > 1 > ZINC00034144-153 $$$$ ZINC00034146 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.7117 3.9625 3.6463 C 0 0 0 0 0 0 -3.8493 3.5816 4.8056 C 0 0 0 0 0 0 -2.6469 2.9145 4.7745 C 0 0 0 0 0 0 -2.0998 2.7220 6.0941 C 0 0 0 0 0 0 -2.8995 3.2378 7.0894 C 0 0 0 0 0 0 -4.3320 3.9743 6.4326 S 0 0 0 0 0 0 -2.7186 3.2485 8.4697 N 0 0 0 0 0 0 -0.8446 2.0614 6.2679 C 0 0 0 0 0 0 0.1700 1.5216 6.4171 N 0 0 0 0 0 0 -1.9781 2.4528 3.5535 C 0 0 0 0 0 0 -1.9125 1.0776 3.2472 C 0 0 0 0 0 0 -1.2746 0.6420 2.0698 C 0 0 0 0 0 0 -0.7000 1.5770 1.1828 C 0 0 0 0 0 0 -0.7735 2.9536 1.4872 C 0 0 0 0 0 0 -1.4107 3.3885 2.6651 C 0 0 0 0 0 0 -0.0079 1.0989 -0.0864 C 0 0 0 0 0 0 1.4850 1.4596 -0.0819 C 0 0 0 0 0 0 -0.7159 1.6224 -1.3448 C 0 0 0 0 0 0 -4.8025 3.1362 2.9405 H 0 0 0 0 0 0 -5.7161 4.2342 3.9721 H 0 0 0 0 0 0 -4.2885 4.8142 3.1136 H 0 0 0 0 0 0 -1.9150 2.8514 8.9386 H 0 0 0 0 0 0 -3.3897 3.6686 9.0982 H 0 0 0 0 0 0 -2.3497 0.3515 3.9173 H 0 0 0 0 0 0 -1.2282 -0.4156 1.8539 H 0 0 0 0 0 0 -0.3390 3.6821 0.8186 H 0 0 0 0 0 0 -1.4609 4.4444 2.8885 H 0 0 0 0 0 0 -0.0742 0.0101 -0.1105 H 0 0 0 0 0 0 1.6406 2.5385 -0.0689 H 0 0 0 0 0 0 1.9826 1.0431 0.7947 H 0 0 0 0 0 0 1.9881 1.0637 -0.9643 H 0 0 0 0 0 0 -0.6844 2.7105 -1.4034 H 0 0 0 0 0 0 -0.2511 1.2294 -2.2492 H 0 0 0 0 0 0 -1.7636 1.3201 -1.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 3 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00034146 > 26.1777 > 0.000109015 > 1 > ZINC00034146-154 $$$$ ZINC00034149 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.0050 1.1290 -2.6203 C 0 0 0 0 0 0 -0.6862 1.6047 -1.3315 C 0 0 0 0 0 0 -0.0336 1.0248 -0.0688 C 0 0 0 0 0 0 -0.7188 1.5048 1.1960 C 0 0 0 0 0 0 -0.2853 2.6860 1.8323 C 0 0 0 0 0 0 -0.9227 3.1312 3.0064 C 0 0 0 0 0 0 -1.9958 2.3989 3.5547 C 0 0 0 0 0 0 -2.4343 1.2223 2.9114 C 0 0 0 0 0 0 -1.7972 0.7756 1.7378 C 0 0 0 0 0 0 -2.6599 2.8749 4.7728 C 0 0 0 0 0 0 -3.4624 3.9898 4.8438 C 0 0 0 0 0 0 -4.0750 4.2473 6.4540 S 0 0 0 0 0 0 -3.2422 2.8414 7.0504 C 0 0 0 0 0 0 -2.5318 2.2175 6.0492 C 0 0 0 0 0 0 -1.7232 1.0468 6.1824 C 0 0 0 0 0 0 -1.0737 0.0939 6.2967 N 0 0 0 0 0 0 -3.3691 2.5140 8.3975 N 0 0 0 0 0 0 -3.8277 4.9232 3.7356 C 0 0 0 0 0 0 -0.0501 0.0435 -2.7135 H 0 0 0 0 0 0 -0.4907 1.5573 -3.4975 H 0 0 0 0 0 0 1.0443 1.4247 -2.6450 H 0 0 0 0 0 0 -1.7408 1.3267 -1.3571 H 0 0 0 0 0 0 -0.6574 2.6943 -1.2892 H 0 0 0 0 0 0 -0.0618 -0.0654 -0.0974 H 0 0 0 0 0 0 1.0211 1.3009 -0.0294 H 0 0 0 0 0 0 0.5369 3.2544 1.4220 H 0 0 0 0 0 0 -0.5853 4.0372 3.4888 H 0 0 0 0 0 0 -3.2609 0.6577 3.3180 H 0 0 0 0 0 0 -2.1399 -0.1283 1.2551 H 0 0 0 0 0 0 -2.9169 1.7206 8.8325 H 0 0 0 0 0 0 -3.9269 3.0646 9.0359 H 0 0 0 0 0 0 -4.0943 4.3714 2.8336 H 0 0 0 0 0 0 -4.6790 5.5475 4.0081 H 0 0 0 0 0 0 -2.9924 5.5801 3.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00034149 > 30.0312 > 9.86798e-05 > 1 > ZINC00034149-155 $$$$ ZINC00035368 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2373 1.8720 -1.3178 C 0 0 0 0 0 0 0.5793 1.2279 -0.2280 C 0 0 0 0 0 0 1.0312 1.9416 0.8549 C 0 0 0 0 0 0 2.0016 0.9605 1.9090 S 0 0 0 0 0 0 1.8027 -0.4521 0.8950 C 0 0 0 0 0 0 0.9893 -0.1561 -0.1846 C 0 0 0 0 0 0 0.6204 -1.1948 -1.2032 C 0 0 0 0 0 0 1.3776 -2.0880 -1.5688 O 0 0 0 0 0 0 -0.6367 -1.1608 -1.6273 N 0 0 0 0 0 0 2.4009 -1.6496 1.1442 N 0 0 0 0 0 0 2.9263 -2.1296 2.2855 C 0 0 0 0 0 0 2.8748 -1.5551 3.3714 O 0 0 0 0 0 0 3.5705 -3.5205 2.2168 C 0 0 0 0 0 0 4.2034 -3.8131 0.8618 C 0 0 0 0 0 0 3.4802 -4.5172 -0.1258 C 0 0 0 0 0 0 4.0621 -4.7697 -1.3828 C 0 0 0 0 0 0 5.3707 -4.3278 -1.6562 C 0 0 0 0 0 0 6.0981 -3.6321 -0.6716 C 0 0 0 0 0 0 5.5164 -3.3754 0.5849 C 0 0 0 0 0 0 0.7999 3.3814 1.1805 C 0 0 0 0 0 0 -1.3051 1.7466 -1.1405 H 0 0 0 0 0 0 -0.0447 2.9426 -1.3887 H 0 0 0 0 0 0 -0.0033 1.4564 -2.2982 H 0 0 0 0 0 0 -1.2628 -0.4671 -1.2545 H 0 0 0 0 0 0 -0.9391 -1.8671 -2.2775 H 0 0 0 0 0 0 2.4804 -2.2665 0.3431 H 0 0 0 0 0 0 4.3302 -3.5983 2.9954 H 0 0 0 0 0 0 2.8124 -4.2693 2.4464 H 0 0 0 0 0 0 2.4728 -4.8570 0.0687 H 0 0 0 0 0 0 3.5014 -5.2984 -2.1399 H 0 0 0 0 0 0 5.8151 -4.5200 -2.6219 H 0 0 0 0 0 0 7.1016 -3.2911 -0.8814 H 0 0 0 0 0 0 6.0793 -2.8342 1.3325 H 0 0 0 0 0 0 -0.2603 3.6289 1.1272 H 0 0 0 0 0 0 1.1444 3.6170 2.1879 H 0 0 0 0 0 0 1.3376 4.0267 0.4858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00035368 > -4.15189 > 7.4902e-05 > 1 > ZINC00035368-156 $$$$ ZINC00035651 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2970 -0.0744 5.8345 C 0 0 0 0 0 0 -3.8254 0.2874 5.9771 C 0 0 0 0 0 0 -3.4177 0.9638 7.1480 C 0 0 0 0 0 0 -2.0737 1.3341 7.3330 C 0 0 0 0 0 0 -1.1206 1.0266 6.3475 C 0 0 0 0 0 0 -1.5146 0.3506 5.1780 C 0 0 0 0 0 0 -2.8654 -0.0224 4.9714 C 0 0 0 0 0 0 -3.2345 -0.7574 3.7077 C 0 0 0 0 0 0 -3.9955 -1.7240 3.7315 O 0 0 0 0 0 0 -2.6706 -0.2479 2.6005 N 0 0 0 0 0 0 -2.7899 -0.6338 1.3001 C 0 0 0 0 0 0 -1.9438 -0.2757 0.2653 C 0 0 0 0 0 0 -2.3793 -0.7622 -1.0228 C 0 0 0 0 0 0 -3.5083 -1.5394 -0.9334 C 0 0 0 0 0 0 -4.0867 -1.6447 0.7005 S 0 0 0 0 0 0 -4.2440 -2.2382 -2.0303 C 0 0 0 0 0 0 -1.7191 -0.4719 -2.3453 C 0 0 0 0 0 0 -0.7239 0.5662 0.5032 C 0 0 0 0 0 0 -0.6681 1.4515 1.3512 O 0 0 0 0 0 0 0.3548 0.2274 -0.1913 N 0 0 0 0 0 0 -5.4310 -1.1537 5.9151 H 0 0 0 0 0 0 -5.9029 0.3959 6.6089 H 0 0 0 0 0 0 -5.6869 0.2498 4.8691 H 0 0 0 0 0 0 -4.1387 1.2042 7.9160 H 0 0 0 0 0 0 -1.7746 1.8508 8.2333 H 0 0 0 0 0 0 -0.0864 1.3045 6.4903 H 0 0 0 0 0 0 -0.7619 0.1100 4.4406 H 0 0 0 0 0 0 -2.0522 0.5365 2.7623 H 0 0 0 0 0 0 -3.5642 -2.8337 -2.6397 H 0 0 0 0 0 0 -5.0032 -2.9103 -1.6290 H 0 0 0 0 0 0 -4.7455 -1.5200 -2.6792 H 0 0 0 0 0 0 -0.9104 -1.1738 -2.5480 H 0 0 0 0 0 0 -2.4239 -0.5432 -3.1739 H 0 0 0 0 0 0 -1.3111 0.5384 -2.3810 H 0 0 0 0 0 0 0.3088 -0.5537 -0.8237 H 0 0 0 0 0 0 1.2071 0.7379 -0.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00035651 > 0.892784 > 8.647e-05 > 1 > ZINC00035651-157 $$$$ ZINC00036452 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.2462 0.8676 -2.4200 C 0 0 0 0 0 0 5.7882 0.2939 -1.0964 C 0 0 0 0 0 0 4.5588 0.6330 -0.4843 C 0 0 0 0 0 0 3.4870 1.4845 -0.8287 C 0 0 0 0 0 0 2.4990 1.4421 0.1660 N 0 0 0 0 0 0 2.9882 0.5450 1.1269 C 0 0 0 0 0 0 4.2479 0.0475 0.7290 C 0 0 0 0 0 0 5.1747 -0.8611 1.2916 C 0 0 0 0 0 0 6.3398 -1.1523 0.6623 N 0 0 0 0 0 0 6.6422 -0.5832 -0.5134 N 0 0 0 0 0 0 4.9509 -1.5704 2.6098 C 0 0 0 0 0 0 2.2908 0.1713 2.3986 C 0 0 0 0 0 0 1.2802 2.1473 0.1940 C 0 0 0 0 0 0 0.0650 1.4581 0.0130 C 0 0 0 0 0 0 -1.1537 2.1633 0.0408 C 0 0 0 0 0 0 -1.1562 3.5571 0.2499 C 0 0 0 0 0 0 0.0601 4.2457 0.4310 C 0 0 0 0 0 0 1.2789 3.5404 0.4029 C 0 0 0 0 0 0 -2.3143 4.2272 0.2765 N 0 0 0 0 0 0 3.4200 2.3005 -2.0829 C 0 0 0 0 0 0 6.2877 1.9544 -2.3700 H 0 0 0 0 0 0 7.2432 0.5075 -2.6763 H 0 0 0 0 0 0 5.5681 0.5679 -3.2175 H 0 0 0 0 0 0 4.9005 -0.8492 3.4241 H 0 0 0 0 0 0 4.0279 -2.1472 2.5800 H 0 0 0 0 0 0 5.7680 -2.2600 2.8245 H 0 0 0 0 0 0 2.0316 -0.8870 2.4048 H 0 0 0 0 0 0 2.9167 0.3833 3.2646 H 0 0 0 0 0 0 1.3665 0.7331 2.5302 H 0 0 0 0 0 0 0.0713 0.3904 -0.1491 H 0 0 0 0 0 0 -2.0792 1.6246 -0.1002 H 0 0 0 0 0 0 0.0712 5.3134 0.5930 H 0 0 0 0 0 0 2.2129 4.0641 0.5434 H 0 0 0 0 0 0 -2.3487 5.2254 0.4257 H 0 0 0 0 0 0 -3.2016 3.7623 0.1483 H 0 0 0 0 0 0 4.2079 3.0528 -2.1012 H 0 0 0 0 0 0 3.5180 1.6696 -2.9654 H 0 0 0 0 0 0 2.4685 2.8240 -2.1715 H 0 0 0 0 0 0 1 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 2 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 20 1 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 9 10 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 11 26 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00036452 > 23.6951 > 7.42366e-05 > 1 > ZINC00036452-158 $$$$ ZINC00036522 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4607 6.6941 -5.0660 C 0 0 0 0 0 0 -1.0598 6.5429 -3.6794 C 0 0 0 0 0 0 -0.2704 6.0012 -2.6430 C 0 0 0 0 0 0 -0.8026 5.8483 -1.3480 C 0 0 0 0 0 0 -2.1344 6.2397 -1.0856 C 0 0 0 0 0 0 -2.9290 6.7730 -2.1188 C 0 0 0 0 0 0 -2.3963 6.9305 -3.4162 C 0 0 0 0 0 0 -3.2700 7.5124 -4.5132 C 0 0 0 0 0 0 -2.6804 6.0706 0.2095 N 0 0 0 0 0 0 -1.9580 5.7902 1.3019 C 0 0 0 0 0 0 -2.4879 5.6170 2.3953 O 0 0 0 0 0 0 -0.4338 5.7486 1.1562 C 0 0 0 0 0 0 0.0294 5.2349 -0.2254 C 0 0 1 0 0 0 1.0411 5.6104 -0.3812 H 0 0 0 0 0 0 0.0982 3.7047 -0.2790 C 0 0 0 0 0 0 -0.9938 2.9513 -0.7704 C 0 0 0 0 0 0 -0.9359 1.5473 -0.8133 C 0 0 0 0 0 0 0.2154 0.8816 -0.3607 C 0 0 0 0 0 0 1.3047 1.6194 0.1380 C 0 0 0 0 0 0 1.2578 3.0361 0.1882 C 0 0 0 0 0 0 2.2899 3.8106 0.6779 O 0 0 0 0 0 0 3.4337 3.1585 1.2098 C 0 0 0 0 0 0 -0.4708 7.7395 -5.3748 H 0 0 0 0 0 0 0.5729 6.3480 -5.0935 H 0 0 0 0 0 0 -1.0269 6.1107 -5.7922 H 0 0 0 0 0 0 0.7457 5.6892 -2.8379 H 0 0 0 0 0 0 -3.9491 7.0660 -1.9174 H 0 0 0 0 0 0 -2.8263 8.4255 -4.9105 H 0 0 0 0 0 0 -3.3845 6.7983 -5.3289 H 0 0 0 0 0 0 -4.2655 7.7590 -4.1433 H 0 0 0 0 0 0 -3.6751 6.1712 0.3331 H 0 0 0 0 0 0 0.0187 5.1739 1.9649 H 0 0 0 0 0 0 -0.0949 6.7767 1.2820 H 0 0 0 0 0 0 -1.8889 3.4447 -1.1189 H 0 0 0 0 0 0 -1.7759 0.9830 -1.1921 H 0 0 0 0 0 0 0.2624 -0.1971 -0.3918 H 0 0 0 0 0 0 2.1672 1.0689 0.4797 H 0 0 0 0 0 0 3.1713 2.5138 2.0498 H 0 0 0 0 0 0 3.9483 2.5716 0.4479 H 0 0 0 0 0 0 4.1353 3.9074 1.5771 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 13 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 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 13 1 0 0 0 12 32 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00036522 > 13_R_15_4_12_14 > 2.58228 > 3.68134e-05 > 1 > 13_R_15_4_12_14 > 13_R_15_4_12_14 > ZINC00036522-159 $$$$ ZINC00036523 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.8415 0.8811 -5.0829 C 0 0 0 0 0 0 -4.0332 1.4703 -3.6970 C 0 0 0 0 0 0 -3.1625 1.0823 -2.6568 C 0 0 0 0 0 0 -3.3173 1.6155 -1.3624 C 0 0 0 0 0 0 -4.3504 2.5438 -1.1045 C 0 0 0 0 0 0 -5.2168 2.9406 -2.1415 C 0 0 0 0 0 0 -5.0656 2.4046 -3.4382 C 0 0 0 0 0 0 -6.0146 2.8431 -4.5394 C 0 0 0 0 0 0 -4.4987 3.0972 0.1900 N 0 0 0 0 0 0 -3.8857 2.6292 1.2851 C 0 0 0 0 0 0 -4.0212 3.1711 2.3780 O 0 0 0 0 0 0 -3.0499 1.3536 1.1430 C 0 0 0 0 0 0 -2.3635 1.2289 -0.2356 C 0 0 2 0 0 0 -2.1516 0.1708 -0.3907 H 0 0 0 0 0 0 -1.0245 1.9733 -0.2833 C 0 0 0 0 0 0 -0.9540 3.2982 -0.7742 C 0 0 0 0 0 0 0.2718 3.9857 -0.8117 C 0 0 0 0 0 0 1.4406 3.3549 -0.3539 C 0 0 0 0 0 0 1.3819 2.0404 0.1443 C 0 0 0 0 0 0 0.1511 1.3369 0.1890 C 0 0 0 0 0 0 0.0311 0.0519 0.6781 O 0 0 0 0 0 0 1.1840 -0.5798 1.2150 C 0 0 0 0 0 0 -4.7354 0.3412 -5.3957 H 0 0 0 0 0 0 -3.6388 1.6692 -5.8081 H 0 0 0 0 0 0 -3.0045 0.1828 -5.1067 H 0 0 0 0 0 0 -2.3629 0.3811 -2.8483 H 0 0 0 0 0 0 -6.0024 3.6551 -1.9434 H 0 0 0 0 0 0 -6.5573 1.9863 -4.9392 H 0 0 0 0 0 0 -6.7485 3.5611 -4.1726 H 0 0 0 0 0 0 -5.4632 3.3154 -5.3527 H 0 0 0 0 0 0 -5.1068 3.8912 0.3111 H 0 0 0 0 0 0 -3.7479 0.5256 1.2656 H 0 0 0 0 0 0 -2.3269 1.2699 1.9548 H 0 0 0 0 0 0 -1.8421 3.8014 -1.1266 H 0 0 0 0 0 0 0.3130 4.9969 -1.1902 H 0 0 0 0 0 0 2.3836 3.8809 -0.3808 H 0 0 0 0 0 0 2.3015 1.5949 0.4901 H 0 0 0 0 0 0 0.9130 -1.5699 1.5810 H 0 0 0 0 0 0 1.9570 -0.7097 0.4565 H 0 0 0 0 0 0 1.5914 -0.0181 2.0568 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 13 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 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 13 1 0 0 0 12 32 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00036523 > 13_S_15_4_12_14 > 2.58228 > 6.35546e-05 > 1 > 13_S_15_4_12_14 > 13_S_15_4_12_14 > ZINC00036523-160 $$$$ ZINC00036530 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4026 -2.1755 -0.3552 C 0 0 0 0 0 0 1.3609 -0.6755 -0.1252 C 0 0 0 0 0 0 0.1255 0.0007 -0.2098 C 0 0 0 0 0 0 0.0593 1.3924 -0.0032 C 0 0 0 0 0 0 1.2374 2.1151 0.2889 C 0 0 0 0 0 0 2.4741 1.4458 0.3665 C 0 0 0 0 0 0 2.5416 0.0508 0.1645 C 0 0 0 0 0 0 3.8854 -0.6501 0.2575 C 0 0 0 0 0 0 1.1820 3.5167 0.4787 N 0 0 0 0 0 0 0.0498 4.2136 0.6393 C 0 0 0 0 0 0 0.0593 5.4349 0.7583 O 0 0 0 0 0 0 -1.2648 3.4315 0.7249 C 0 0 0 0 0 0 -1.2651 2.1382 -0.1202 C 0 0 1 0 0 0 -2.0176 1.4795 0.3151 H 0 0 0 0 0 0 -1.6774 2.3895 -1.5689 C 0 0 0 0 0 0 -0.7450 2.8336 -2.5315 C 0 0 0 0 0 0 -1.1533 3.0651 -3.8577 C 0 0 0 0 0 0 -2.4940 2.8573 -4.2334 C 0 0 0 0 0 0 -3.4429 2.4146 -3.2792 C 0 0 0 0 0 0 -3.0199 2.1866 -1.9548 C 0 0 0 0 0 0 -4.7732 2.1864 -3.5550 O 0 0 0 0 0 0 -5.2331 2.4265 -4.8767 C 0 0 0 0 0 0 2.0457 -2.4141 -1.2024 H 0 0 0 0 0 0 1.7856 -2.6872 0.5278 H 0 0 0 0 0 0 0.4102 -2.5740 -0.5676 H 0 0 0 0 0 0 -0.7775 -0.5439 -0.4453 H 0 0 0 0 0 0 3.3747 2.0012 0.5846 H 0 0 0 0 0 0 4.1296 -1.1340 -0.6884 H 0 0 0 0 0 0 4.6871 0.0511 0.4903 H 0 0 0 0 0 0 3.8673 -1.4079 1.0410 H 0 0 0 0 0 0 2.0449 4.0365 0.5006 H 0 0 0 0 0 0 -1.3789 3.1652 1.7756 H 0 0 0 0 0 0 -2.1128 4.0694 0.4742 H 0 0 0 0 0 0 0.2875 2.9987 -2.2597 H 0 0 0 0 0 0 -0.4348 3.4044 -4.5894 H 0 0 0 0 0 0 -2.7685 3.0460 -5.2596 H 0 0 0 0 0 0 -3.7467 1.8529 -1.2288 H 0 0 0 0 0 0 -6.2998 2.2097 -4.9313 H 0 0 0 0 0 0 -5.0937 3.4696 -5.1639 H 0 0 0 0 0 0 -4.7286 1.7817 -5.5974 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 13 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 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 13 1 0 0 0 12 32 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00036530 > 13_S_4_15_12_14 > 0.97488 > 7.01506e-05 > 1 > 13_S_4_15_12_14 > 13_S_4_15_12_14 > ZINC00036530-161 $$$$ ZINC00036531 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.0850 3.4847 0.3151 C 0 0 0 0 0 0 -3.7296 2.8361 0.0988 C 0 0 0 0 0 0 -2.5709 3.4857 0.5743 C 0 0 0 0 0 0 -1.3013 2.9045 0.3890 C 0 0 0 0 0 0 -1.1883 1.6631 -0.2755 C 0 0 0 0 0 0 -2.3427 1.0069 -0.7449 C 0 0 0 0 0 0 -3.6150 1.5900 -0.5643 C 0 0 0 0 0 0 -4.8452 0.8664 -1.0827 C 0 0 0 0 0 0 0.0822 1.0633 -0.4486 N 0 0 0 0 0 0 1.2479 1.6881 -0.2386 C 0 0 0 0 0 0 2.3203 1.1050 -0.3643 O 0 0 0 0 0 0 1.2067 3.1785 0.1134 C 0 0 0 0 0 0 -0.0452 3.5830 0.9234 C 0 0 2 0 0 0 -0.1916 4.6516 0.7613 H 0 0 0 0 0 0 0.1432 3.3820 2.4255 C 0 0 0 0 0 0 -0.0634 2.1229 3.0296 C 0 0 0 0 0 0 0.1249 1.9634 4.4146 C 0 0 0 0 0 0 0.5222 3.0572 5.2068 C 0 0 0 0 0 0 0.7366 4.3267 4.6159 C 0 0 0 0 0 0 0.5442 4.4720 3.2278 C 0 0 0 0 0 0 1.1269 5.4507 5.3104 O 0 0 0 0 0 0 1.3479 5.3304 6.7078 C 0 0 0 0 0 0 -5.7282 2.8358 0.9096 H 0 0 0 0 0 0 -4.9928 4.4351 0.8413 H 0 0 0 0 0 0 -5.5730 3.6783 -0.6403 H 0 0 0 0 0 0 -2.6512 4.4293 1.0946 H 0 0 0 0 0 0 -2.2546 0.0550 -1.2480 H 0 0 0 0 0 0 -5.5271 0.6383 -0.2634 H 0 0 0 0 0 0 -5.3717 1.4827 -1.8117 H 0 0 0 0 0 0 -4.5815 -0.0731 -1.5688 H 0 0 0 0 0 0 0.1269 0.1040 -0.7536 H 0 0 0 0 0 0 2.1227 3.4829 0.6206 H 0 0 0 0 0 0 1.1931 3.7044 -0.8411 H 0 0 0 0 0 0 -0.3677 1.2730 2.4361 H 0 0 0 0 0 0 -0.0353 0.9974 4.8707 H 0 0 0 0 0 0 0.6567 2.8951 6.2650 H 0 0 0 0 0 0 0.7122 5.4403 2.7798 H 0 0 0 0 0 0 0.4379 5.0337 7.2310 H 0 0 0 0 0 0 2.1412 4.6141 6.9256 H 0 0 0 0 0 0 1.6573 6.2960 7.1074 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 13 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 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 13 1 0 0 0 12 32 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00036531 > 13_R_4_15_12_14 > 0.97488 > 8.59259e-05 > 1 > 13_R_4_15_12_14 > 13_R_4_15_12_14 > ZINC00036531-162 $$$$ ZINC00036749 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.9090 -0.8371 0.3325 C 0 0 0 0 0 0 -2.7712 -0.0324 0.1382 C 0 0 0 0 0 0 -1.5934 -0.2705 0.8854 C 0 0 0 0 0 0 -1.5846 -1.3101 1.8391 C 0 0 0 0 0 0 -2.7221 -2.1261 2.0426 C 0 0 0 0 0 0 -3.8848 -1.8799 1.2775 C 0 0 0 0 0 0 -2.6934 -3.2155 3.0389 N 0 3 0 0 0 0 -1.6625 -3.3823 3.6836 O 0 0 0 0 0 0 -3.7010 -3.9013 3.1779 O 0 5 0 0 0 0 -0.4102 0.5076 0.7570 N 0 0 0 0 0 0 0.0022 1.2639 -0.2745 C 0 0 0 0 0 0 -0.6419 1.4638 -1.3010 O 0 0 0 0 0 0 1.3276 1.9013 -0.0488 C 0 0 0 0 0 0 2.5681 1.1036 0.3429 C 0 0 2 0 0 0 3.2145 1.5936 1.0689 H 0 0 0 0 0 0 2.4673 1.7003 -1.0407 C 0 0 1 0 0 0 3.0401 2.5988 -1.2629 H 0 0 0 0 0 0 2.7802 0.5131 -1.9576 C 0 0 1 0 0 0 2.4249 0.6612 -2.9782 H 0 0 0 0 0 0 4.2920 0.2280 -1.8303 C 0 0 0 0 0 0 4.3956 -0.3848 -0.4096 C 0 0 0 0 0 0 2.9279 -0.3609 0.0690 C 0 0 2 0 0 0 2.7133 -1.0191 0.9116 H 0 0 0 0 0 0 2.2405 -0.7262 -1.2458 C 0 0 0 0 0 0 -4.8028 -0.6507 -0.2457 H 0 0 0 0 0 0 -2.8277 0.7667 -0.5867 H 0 0 0 0 0 0 -0.6937 -1.4967 2.4211 H 0 0 0 0 0 0 -4.7653 -2.4913 1.4167 H 0 0 0 0 0 0 0.2668 0.4139 1.4971 H 0 0 0 0 0 0 1.2504 2.9139 0.3420 H 0 0 0 0 0 0 4.6217 -0.4869 -2.5858 H 0 0 0 0 0 0 4.8959 1.1297 -1.9414 H 0 0 0 0 0 0 5.0567 0.1869 0.2432 H 0 0 0 0 0 0 4.7778 -1.4057 -0.4566 H 0 0 0 0 0 0 1.1581 -0.8058 -1.2081 H 0 0 0 0 0 0 2.6026 -1.6620 -1.6776 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 10 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 6 28 1 0 0 0 7 8 2 0 0 0 7 9 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 16 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00036749 > 14_S_13_16_22_15 > 16_R_13_14_18_17 > 18_S_16_24_20_19 > 22_R_14_24_21_23 > 74.61 > 8.74764e-05 > 1 > 14_S_13_16_22_15 > 16_R_13_14_18_17 > 18_S_16_24_20_19 > 22_R_14_24_21_23 > 14_S_13_16_22_15 > 16_R_13_14_18_17 > 18_S_16_24_20_19 > 22_R_14_24_21_23 > ZINC00036749-163 $$$$ ZINC00036815 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.5424 6.0202 2.4203 C 0 0 0 0 0 0 -0.3057 5.6787 3.2553 C 0 0 0 0 0 0 0.7134 5.2031 2.3926 O 0 0 0 0 0 0 1.8592 4.7203 2.9135 C 0 0 0 0 0 0 2.0880 4.7200 4.1240 O 0 0 0 0 0 0 2.7771 4.1643 1.8665 C 0 0 0 0 0 0 4.0998 3.9279 2.0780 C 0 0 0 0 0 0 4.8903 3.3673 1.0320 N 0 0 0 0 0 0 4.4991 3.3749 -0.2728 C 0 0 0 0 0 0 5.2438 3.1347 -1.2155 O 0 0 0 0 0 0 3.1960 3.5666 -0.4934 N 0 0 0 0 0 0 2.1652 3.8488 0.4997 C 0 0 1 0 0 0 1.7013 4.7698 0.1437 H 0 0 0 0 0 0 1.1014 2.7475 0.5253 C 0 0 0 0 0 0 -0.1958 3.0605 0.0597 C 0 0 0 0 0 0 -1.2207 2.0959 0.0757 C 0 0 0 0 0 0 -0.9573 0.8017 0.5582 C 0 0 0 0 0 0 0.3308 0.4756 1.0199 C 0 0 0 0 0 0 1.3608 1.4353 1.0031 C 0 0 0 0 0 0 2.5892 1.0531 1.4591 O 0 0 0 0 0 0 6.2197 2.8086 1.3324 C 0 0 0 0 0 0 4.8487 4.2716 3.3736 C 0 0 0 0 0 0 -1.3176 6.7896 1.6816 H 0 0 0 0 0 0 -1.9112 5.1408 1.8916 H 0 0 0 0 0 0 -2.3475 6.3902 3.0552 H 0 0 0 0 0 0 -0.5544 4.9165 3.9957 H 0 0 0 0 0 0 0.0467 6.5593 3.7942 H 0 0 0 0 0 0 2.9131 3.5028 -1.4591 H 0 0 0 0 0 0 -0.4182 4.0522 -0.3064 H 0 0 0 0 0 0 -2.2093 2.3486 -0.2800 H 0 0 0 0 0 0 -1.7398 0.0572 0.5739 H 0 0 0 0 0 0 0.5326 -0.5201 1.3880 H 0 0 0 0 0 0 3.2868 1.6657 1.2863 H 0 0 0 0 0 0 6.2395 2.3042 2.2988 H 0 0 0 0 0 0 6.5320 2.0546 0.6065 H 0 0 0 0 0 0 6.9752 3.5950 1.3259 H 0 0 0 0 0 0 4.6270 3.5329 4.1447 H 0 0 0 0 0 0 5.9295 4.3465 3.2714 H 0 0 0 0 0 0 4.5400 5.2486 3.7455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 28 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 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00036815 > 12_S_11_6_14_13 > 28.3013 > 5.60384e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00036815-164 $$$$ ZINC00037748 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.7612 8.4726 1.9216 C 0 0 0 0 0 0 4.1401 8.5015 0.5128 C 0 0 0 0 0 0 5.2452 8.4359 -0.5576 C 0 0 0 0 0 0 3.3767 9.8300 0.3441 C 0 0 0 0 0 0 3.1965 7.3234 0.3459 C 0 0 0 0 0 0 1.7949 7.3333 0.0682 C 0 0 0 0 0 0 1.4683 6.0099 0.0294 C 0 0 0 0 0 0 2.6100 5.2788 0.2596 N 0 0 0 0 0 0 2.6970 4.2728 0.2537 H 0 0 0 0 0 0 3.6735 6.0827 0.4577 N 0 0 0 0 0 0 0.1094 5.4753 -0.2217 C 0 0 0 0 0 0 -0.7873 6.2033 -0.6474 O 0 0 0 0 0 0 -0.0734 4.1823 0.0826 N 0 0 0 0 0 0 -1.2349 3.4996 -0.0847 N 0 0 0 0 0 0 -1.2732 2.2590 0.2603 C 0 0 0 0 0 0 -0.1886 1.5244 0.8861 C 0 0 0 0 0 0 0.5937 1.8361 1.9657 C 0 0 0 0 0 0 1.5330 0.7829 2.1362 C 0 0 0 0 0 0 1.2983 -0.1414 1.1577 C 0 0 0 0 0 0 0.2411 0.3022 0.3798 N 0 0 0 0 0 0 -0.2977 -0.4099 -0.7677 C 0 0 0 0 0 0 5.3369 7.5599 2.0806 H 0 0 0 0 0 0 5.4329 9.3158 2.0819 H 0 0 0 0 0 0 3.9902 8.5077 2.6918 H 0 0 0 0 0 0 4.8204 8.4446 -1.5618 H 0 0 0 0 0 0 5.9324 9.2781 -0.4778 H 0 0 0 0 0 0 5.8333 7.5223 -0.4625 H 0 0 0 0 0 0 2.5817 9.9282 1.0842 H 0 0 0 0 0 0 4.0391 10.6879 0.4609 H 0 0 0 0 0 0 2.9195 9.9027 -0.6434 H 0 0 0 0 0 0 1.1273 8.1695 -0.0788 H 0 0 0 0 0 0 0.6783 3.6460 0.4845 H 0 0 0 0 0 0 -2.1929 1.6989 0.0880 H 0 0 0 0 0 0 0.4936 2.7220 2.5779 H 0 0 0 0 0 0 2.2960 0.7059 2.8985 H 0 0 0 0 0 0 1.7924 -1.0804 0.9477 H 0 0 0 0 0 0 -0.2493 0.2227 -1.6548 H 0 0 0 0 0 0 0.2772 -1.3172 -0.9557 H 0 0 0 0 0 0 -1.3351 -0.6871 -0.5784 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 20 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 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00037748 > 11.0048 > 7.59841e-05 > 1 > ZINC00037748-165 $$$$ ZINC00038124 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.4890 -0.6372 -1.3867 C 0 0 0 0 0 0 3.7766 -0.7538 -0.0311 C 0 0 0 0 0 0 4.6971 -0.3539 1.1316 C 0 0 0 0 0 0 2.4790 0.0424 -0.0127 C 0 0 0 0 0 0 1.2453 -0.6186 0.1667 C 0 0 0 0 0 0 0.0429 0.1146 0.1902 C 0 0 0 0 0 0 0.0595 1.5161 0.0410 C 0 0 0 0 0 0 1.2905 2.1766 -0.1486 C 0 0 0 0 0 0 2.4937 1.4453 -0.1712 C 0 0 0 0 0 0 -1.1988 2.2613 0.0418 C 0 0 0 0 0 0 -2.2044 2.0892 -0.8761 C 0 0 0 0 0 0 -3.5605 3.1423 -0.5895 S 0 0 0 0 0 0 -2.7790 3.8289 0.8053 C 0 0 0 0 0 0 -1.5441 3.2620 1.0152 C 0 0 0 0 0 0 -0.7846 3.7577 2.2063 C 0 0 0 0 0 0 0.3291 3.3428 2.5352 O 0 0 0 0 0 0 -1.4308 4.7171 2.9156 N 0 0 0 0 0 0 -2.7022 5.2161 2.5654 C 0 0 0 0 0 0 -3.4036 4.8105 1.5454 N 0 0 0 0 0 0 -0.8094 5.2410 4.0517 N 0 0 0 0 0 0 4.7882 0.3894 -1.5987 H 0 0 0 0 0 0 5.3867 -1.2553 -1.4135 H 0 0 0 0 0 0 3.8382 -0.9666 -2.1973 H 0 0 0 0 0 0 3.5222 -1.8056 0.1086 H 0 0 0 0 0 0 5.0075 0.6887 1.0609 H 0 0 0 0 0 0 4.1916 -0.4835 2.0892 H 0 0 0 0 0 0 5.5983 -0.9671 1.1492 H 0 0 0 0 0 0 1.2132 -1.6912 0.2898 H 0 0 0 0 0 0 -0.8965 -0.4000 0.3295 H 0 0 0 0 0 0 1.3135 3.2497 -0.2686 H 0 0 0 0 0 0 3.4284 1.9685 -0.3076 H 0 0 0 0 0 0 -2.2202 1.4088 -1.7144 H 0 0 0 0 0 0 -3.0685 5.9945 3.2374 H 0 0 0 0 0 0 -1.0759 4.6752 4.8549 H 0 0 0 0 0 0 0.1958 5.1144 3.9270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00038124 > 16.2818 > 7.53268e-05 > 1 > ZINC00038124-166 $$$$ ZINC00038430 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8075 -0.4558 -0.2301 C 0 0 0 0 0 0 2.4257 0.1450 -0.0770 C 0 0 0 0 0 0 1.2817 -0.6390 -0.3263 C 0 0 0 0 0 0 -0.0031 -0.0788 -0.1864 C 0 0 0 0 0 0 -0.1613 1.2721 0.1934 C 0 0 0 0 0 0 0.9924 2.0505 0.4553 C 0 0 0 0 0 0 2.2775 1.4906 0.3149 C 0 0 0 0 0 0 -1.5429 1.8448 0.3487 C 0 0 0 0 0 0 -2.4867 1.1188 0.6582 O 0 0 0 0 0 0 -1.6344 3.1568 0.0765 N 0 0 0 0 0 0 -2.7144 3.9853 0.1049 C 0 0 0 0 0 0 -2.6752 5.3685 0.1265 C 0 0 0 0 0 0 -3.9827 5.9776 0.0565 C 0 0 0 0 0 0 -4.9933 5.0473 0.0565 C 0 0 0 0 0 0 -4.3724 3.4258 0.0849 S 0 0 0 0 0 0 -6.4690 5.2789 0.0190 C 0 0 0 0 0 0 -4.2655 7.4551 -0.0225 C 0 0 0 0 0 0 -1.3744 6.1162 0.1827 C 0 0 0 0 0 0 -0.3420 5.7186 -0.3491 O 0 0 0 0 0 0 -1.3651 7.2010 0.9470 N 0 0 0 0 0 0 4.1641 -0.3218 -1.2515 H 0 0 0 0 0 0 4.5168 0.0198 0.4478 H 0 0 0 0 0 0 3.7944 -1.5231 -0.0073 H 0 0 0 0 0 0 1.3816 -1.6730 -0.6235 H 0 0 0 0 0 0 -0.8761 -0.6889 -0.3732 H 0 0 0 0 0 0 0.9076 3.0804 0.7716 H 0 0 0 0 0 0 3.1484 2.0989 0.5129 H 0 0 0 0 0 0 -0.7596 3.6023 -0.1668 H 0 0 0 0 0 0 -6.7758 5.6663 -0.9526 H 0 0 0 0 0 0 -7.0172 4.3529 0.1959 H 0 0 0 0 0 0 -6.7722 5.9938 0.7840 H 0 0 0 0 0 0 -5.2227 7.6589 -0.5027 H 0 0 0 0 0 0 -4.2991 7.9066 0.9687 H 0 0 0 0 0 0 -3.5135 7.9803 -0.6117 H 0 0 0 0 0 0 -2.2023 7.4641 1.4391 H 0 0 0 0 0 0 -0.4998 7.7054 1.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00038430 > -6.09576 > 0.000168829 > 1 > ZINC00038430-167 $$$$ ZINC00038744 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 9.8086 -0.4463 -0.0421 C 0 0 0 0 0 0 8.3936 -0.9596 -0.1041 C 0 0 0 0 0 0 8.1121 -2.3040 -0.1082 C 0 0 0 0 0 0 6.4013 -2.6013 -0.1138 S 0 0 0 0 0 0 6.0325 -0.8906 -0.1165 C 0 0 0 0 0 0 7.1998 -0.1482 -0.1514 C 0 0 0 0 0 0 7.1747 1.3525 -0.1982 C 0 0 0 0 0 0 6.3103 2.0317 0.3478 O 0 0 0 0 0 0 8.0921 1.9212 -0.9700 N 0 0 0 0 0 0 4.7683 -0.3874 -0.0665 N 0 0 0 0 0 0 3.5904 -0.9794 -0.3228 C 0 0 0 0 0 0 3.4441 -2.1614 -0.6308 O 0 0 0 0 0 0 2.3935 -0.0865 -0.1453 C 0 0 0 0 0 0 1.1581 -0.6443 0.2527 C 0 0 0 0 0 0 0.0212 0.1721 0.4126 C 0 0 0 0 0 0 0.1080 1.5554 0.1670 C 0 0 0 0 0 0 1.3299 2.1203 -0.2447 C 0 0 0 0 0 0 2.4672 1.3041 -0.4054 C 0 0 0 0 0 0 9.0673 -3.4530 -0.0919 C 0 0 0 0 0 0 10.4807 -1.1673 0.4235 H 0 0 0 0 0 0 10.1991 -0.2370 -1.0377 H 0 0 0 0 0 0 9.8831 0.4645 0.5525 H 0 0 0 0 0 0 8.7418 1.3404 -1.4731 H 0 0 0 0 0 0 8.0808 2.9234 -1.0658 H 0 0 0 0 0 0 4.7077 0.5913 0.1812 H 0 0 0 0 0 0 1.0843 -1.7074 0.4371 H 0 0 0 0 0 0 -0.9173 -0.2654 0.7212 H 0 0 0 0 0 0 -0.7642 2.1814 0.2885 H 0 0 0 0 0 0 1.3942 3.1807 -0.4415 H 0 0 0 0 0 0 3.3900 1.7592 -0.7363 H 0 0 0 0 0 0 9.5713 -3.5242 0.8720 H 0 0 0 0 0 0 8.5503 -4.3970 -0.2671 H 0 0 0 0 0 0 9.8254 -3.3425 -0.8673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00038744 > -4.20702 > 0.000121643 > 1 > ZINC00038744-168 $$$$ ZINC00038746 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3455 0.8445 -0.4820 C 0 0 0 0 0 0 -1.1495 1.7090 -0.1417 C 0 0 0 0 0 0 0.1193 1.1240 0.0418 C 0 0 0 0 0 0 1.2255 1.9297 0.3705 C 0 0 0 0 0 0 1.0690 3.3224 0.5122 C 0 0 0 0 0 0 -0.1984 3.9232 0.3166 C 0 0 0 0 0 0 -1.3046 3.1033 0.0020 C 0 0 0 0 0 0 -0.3930 5.4057 0.4758 C 0 0 0 0 0 0 -1.4765 5.8555 0.8468 O 0 0 0 0 0 0 0.6752 6.1456 0.1367 N 0 0 0 0 0 0 0.8461 7.4964 0.1481 C 0 0 0 0 0 0 2.0589 8.1608 0.0953 C 0 0 0 0 0 0 1.9203 9.5967 0.0258 C 0 0 0 0 0 0 0.6092 9.9993 0.1005 C 0 0 0 0 0 0 -0.4731 8.6450 0.1995 S 0 0 0 0 0 0 0.0625 11.3899 0.0879 C 0 0 0 0 0 0 3.0461 10.5863 -0.1244 C 0 0 0 0 0 0 3.3624 7.4157 0.0791 C 0 0 0 0 0 0 3.5091 6.3210 -0.4565 O 0 0 0 0 0 0 4.3464 7.9594 0.7840 N 0 0 0 0 0 0 -2.8549 0.5332 0.4301 H 0 0 0 0 0 0 -3.0557 1.3920 -1.1024 H 0 0 0 0 0 0 -2.0400 -0.0481 -1.0285 H 0 0 0 0 0 0 0.2479 0.0562 -0.0619 H 0 0 0 0 0 0 2.1956 1.4778 0.5186 H 0 0 0 0 0 0 1.9309 3.9173 0.7791 H 0 0 0 0 0 0 -2.2785 3.5551 -0.1294 H 0 0 0 0 0 0 1.4859 5.6142 -0.1518 H 0 0 0 0 0 0 0.1847 11.8453 -0.8949 H 0 0 0 0 0 0 -1.0014 11.3966 0.3273 H 0 0 0 0 0 0 0.5703 12.0165 0.8211 H 0 0 0 0 0 0 2.7110 11.5129 -0.5906 H 0 0 0 0 0 0 3.4762 10.8482 0.8420 H 0 0 0 0 0 0 3.8433 10.1992 -0.7594 H 0 0 0 0 0 0 4.1799 8.8175 1.2823 H 0 0 0 0 0 0 5.2233 7.4676 0.8376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00038746 > -6.15307 > 0.000177293 > 1 > ZINC00038746-169 $$$$ ZINC00040761 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.8973 6.0419 -4.9360 C 0 0 0 0 0 0 7.2874 4.6253 -4.9723 C 0 0 0 0 0 0 8.2197 3.6996 -5.7811 C 0 0 0 0 0 0 5.9123 4.6927 -5.6830 C 0 0 0 0 0 0 7.1970 4.0889 -3.5193 C 0 0 0 0 0 0 8.2382 3.9987 -2.8729 O 0 0 0 0 0 0 5.9605 3.7601 -3.0824 N 0 0 0 0 0 0 5.5021 3.2840 -1.8894 C 0 0 0 0 0 0 6.3799 2.9283 -0.5044 S 0 0 0 0 0 0 4.1557 3.1085 -2.0163 N 0 0 0 0 0 0 3.1986 2.7394 -1.0291 C 0 0 0 0 0 0 2.2525 1.7462 -1.3598 C 0 0 0 0 0 0 1.2468 1.3895 -0.4403 C 0 0 0 0 0 0 1.1719 2.0333 0.8094 C 0 0 0 0 0 0 2.0998 3.0377 1.1404 C 0 0 0 0 0 0 3.1029 3.4003 0.2191 C 0 0 0 0 0 0 2.0161 3.6559 2.3530 O 0 0 0 0 0 0 8.8890 6.0405 -4.4794 H 0 0 0 0 0 0 8.0054 6.4576 -5.9380 H 0 0 0 0 0 0 7.2782 6.7299 -4.3586 H 0 0 0 0 0 0 7.8361 2.6792 -5.8198 H 0 0 0 0 0 0 8.3369 4.0469 -6.8078 H 0 0 0 0 0 0 9.2178 3.6519 -5.3414 H 0 0 0 0 0 0 5.2190 5.3615 -5.1704 H 0 0 0 0 0 0 6.0222 5.0757 -6.6985 H 0 0 0 0 0 0 5.4473 3.7093 -5.7688 H 0 0 0 0 0 0 5.2709 3.9276 -3.7909 H 0 0 0 0 0 0 3.7753 3.1537 -2.9461 H 0 0 0 0 0 0 2.2963 1.2410 -2.3137 H 0 0 0 0 0 0 0.5317 0.6198 -0.6906 H 0 0 0 0 0 0 0.4026 1.7571 1.5164 H 0 0 0 0 0 0 3.8036 4.1835 0.4685 H 0 0 0 0 0 0 2.7627 4.2015 2.5498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00040761 > 13.1002 > 0.00018986 > 1 > ZINC00040761-170 $$$$ ZINC00041023 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.0047 1.6954 -1.2940 C 0 0 0 0 0 0 -0.1394 1.1420 -0.1606 C 0 0 0 0 0 0 -0.7209 1.5299 1.0756 O 0 0 0 0 0 0 -0.1018 1.1354 2.2413 C 0 0 0 0 0 0 1.0857 0.3651 2.2960 C 0 0 0 0 0 0 1.6470 0.0087 3.5382 C 0 0 0 0 0 0 1.0393 0.4106 4.7483 C 0 0 0 0 0 0 -0.1434 1.1777 4.6909 C 0 0 0 0 0 0 -0.7053 1.5346 3.4495 C 0 0 0 0 0 0 1.6186 0.0430 6.0586 C 0 0 0 0 0 0 2.6834 -0.6426 6.2034 N 0 0 0 0 0 0 3.2303 -0.9897 7.4909 C 0 0 0 0 0 0 2.6416 -0.6163 8.5836 N 0 0 0 0 0 0 3.0775 -0.9656 9.8344 N 0 0 0 0 0 0 4.2697 -1.4540 10.2082 C 0 0 0 0 0 0 4.4837 -1.7373 11.3829 O 0 0 0 0 0 0 5.3684 -1.6105 9.1496 C 0 0 2 0 0 0 5.8541 -0.6369 9.0831 H 0 0 0 0 0 0 4.7314 -1.9745 7.4894 S 0 0 0 0 0 0 6.4282 -2.6523 9.5530 C 0 0 0 0 0 0 -1.0603 2.7830 -1.2462 H 0 0 0 0 0 0 -0.5963 1.4221 -2.2669 H 0 0 0 0 0 0 -2.0209 1.3050 -1.2343 H 0 0 0 0 0 0 -0.0903 0.0545 -0.2341 H 0 0 0 0 0 0 0.8738 1.5380 -0.2459 H 0 0 0 0 0 0 1.5879 0.0334 1.4005 H 0 0 0 0 0 0 2.5535 -0.5798 3.5618 H 0 0 0 0 0 0 -0.6297 1.4987 5.6006 H 0 0 0 0 0 0 -1.6112 2.1222 3.4198 H 0 0 0 0 0 0 1.0573 0.4088 6.9238 H 0 0 0 0 0 0 2.4072 -0.8038 10.5703 H 0 0 0 0 0 0 7.2266 -2.7056 8.8131 H 0 0 0 0 0 0 6.8869 -2.4040 10.5111 H 0 0 0 0 0 0 5.9887 -3.6462 9.6437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00041023 > 17_R_19_15_20_18 > 1.79824 > 0.000116712 > 1 > 17_R_19_15_20_18 > 17_R_19_15_20_18 > ZINC00041023-171 $$$$ ZINC00041025 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.7387 -4.9622 0.2640 C 0 0 0 0 0 0 -7.2859 -4.5002 0.1396 C 0 0 0 0 0 0 -7.2544 -3.0861 0.2668 O 0 0 0 0 0 0 -6.0352 -2.4497 0.1859 C 0 0 0 0 0 0 -6.0389 -1.0476 0.3170 C 0 0 0 0 0 0 -4.8397 -0.3117 0.2477 C 0 0 0 0 0 0 -3.6072 -0.9676 0.0448 C 0 0 0 0 0 0 -3.6002 -2.3739 -0.0870 C 0 0 0 0 0 0 -4.7991 -3.1108 -0.0177 C 0 0 0 0 0 0 -2.3556 -0.1827 -0.0260 C 0 0 0 0 0 0 -1.2009 -0.6917 -0.2077 N 0 0 0 0 0 0 0.0087 0.0900 -0.2739 C 0 0 0 0 0 0 -0.0341 1.3768 -0.1393 N 0 0 0 0 0 0 1.0653 2.1869 -0.1561 N 0 0 0 0 0 0 2.3310 1.9068 -0.4951 C 0 0 0 0 0 0 3.1793 2.7927 -0.4922 O 0 0 0 0 0 0 2.7250 0.4871 -0.9106 C 0 0 1 0 0 0 3.6129 0.2478 -0.3252 H 0 0 0 0 0 0 1.5295 -0.8278 -0.5287 S 0 0 0 0 0 0 3.1302 0.4410 -2.3934 C 0 0 0 0 0 0 -9.3575 -4.5154 -0.5144 H 0 0 0 0 0 0 -8.8136 -6.0457 0.1724 H 0 0 0 0 0 0 -9.1569 -4.6768 1.2294 H 0 0 0 0 0 0 -6.8858 -4.8046 -0.8288 H 0 0 0 0 0 0 -6.6845 -4.9666 0.9216 H 0 0 0 0 0 0 -6.9758 -0.5329 0.4727 H 0 0 0 0 0 0 -4.8747 0.7630 0.3518 H 0 0 0 0 0 0 -2.6655 -2.8942 -0.2428 H 0 0 0 0 0 0 -4.7405 -4.1829 -0.1243 H 0 0 0 0 0 0 -2.4877 0.8972 0.0910 H 0 0 0 0 0 0 0.8716 3.1496 0.0734 H 0 0 0 0 0 0 2.2712 0.6156 -3.0420 H 0 0 0 0 0 0 3.8816 1.1973 -2.6251 H 0 0 0 0 0 0 3.5527 -0.5298 -2.6525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00041025 > 17_S_19_15_20_18 > 3.01491 > 0.000104097 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC00041025-172 $$$$ ZINC00041042 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1960 0.2608 -2.2661 C 0 0 0 0 0 0 2.7304 0.4221 -0.8094 C 0 0 1 0 0 0 3.5899 0.2177 -0.1707 H 0 0 0 0 0 0 2.3394 1.8730 -0.5176 C 0 0 0 0 0 0 3.1990 2.7476 -0.5446 O 0 0 0 0 0 0 1.0647 2.1914 -0.2540 N 0 0 0 0 0 0 -0.0456 1.3968 -0.2237 N 0 0 0 0 0 0 -0.0152 0.1031 -0.2607 C 0 0 0 0 0 0 1.5019 -0.8475 -0.3819 S 0 0 0 0 0 0 -1.2373 -0.6582 -0.1879 N 0 0 0 0 0 0 -2.3913 -0.1248 -0.0934 C 0 0 0 0 0 0 -3.6556 -0.8887 -0.0176 C 0 0 0 0 0 0 -3.6639 -2.2997 -0.0440 C 0 0 0 0 0 0 -4.8760 -3.0137 0.0283 C 0 0 0 0 0 0 -6.1143 -2.3366 0.1302 C 0 0 0 0 0 0 -6.0988 -0.9219 0.1568 C 0 0 0 0 0 0 -4.8863 -0.2081 0.0834 C 0 0 0 0 0 0 -7.2842 -3.0243 0.2001 N 0 0 0 0 0 0 -8.5431 -2.4093 0.6145 C 0 0 0 0 0 0 -7.3890 -4.4439 -0.1299 C 0 0 0 0 0 0 2.3672 0.3957 -2.9618 H 0 0 0 0 0 0 3.9669 0.9895 -2.5214 H 0 0 0 0 0 0 3.6153 -0.7311 -2.4343 H 0 0 0 0 0 0 0.8753 3.1706 -0.1049 H 0 0 0 0 0 0 -2.5131 0.9622 -0.0626 H 0 0 0 0 0 0 -2.7324 -2.8427 -0.1184 H 0 0 0 0 0 0 -4.8304 -4.0916 0.0143 H 0 0 0 0 0 0 -7.0169 -0.3589 0.2232 H 0 0 0 0 0 0 -4.9105 0.8715 0.1034 H 0 0 0 0 0 0 -8.9600 -1.8104 -0.1962 H 0 0 0 0 0 0 -9.2879 -3.1529 0.9006 H 0 0 0 0 0 0 -8.3922 -1.7620 1.4796 H 0 0 0 0 0 0 -6.8286 -4.6734 -1.0373 H 0 0 0 0 0 0 -6.9937 -5.0545 0.6829 H 0 0 0 0 0 0 -8.4209 -4.7485 -0.3085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00041042 > 2_S_9_4_1_3 > 3.17422 > 4.26521e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00041042-173 $$$$ ZINC00041044 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.2684 -3.3129 9.6441 C 0 0 0 0 0 0 -6.5863 -3.4926 8.2753 C 0 0 2 0 0 0 -7.3615 -3.5348 7.5101 H 0 0 0 0 0 0 -5.8274 -4.8212 8.1702 C 0 0 0 0 0 0 -6.1412 -5.7814 8.8669 O 0 0 0 0 0 0 -4.8349 -4.9290 7.2741 N 0 0 0 0 0 0 -4.3267 -3.9770 6.4303 N 0 0 0 0 0 0 -4.5352 -2.7063 6.5775 C 0 0 0 0 0 0 -5.5679 -2.0412 7.8869 S 0 0 0 0 0 0 -3.9175 -1.7508 5.6927 N 0 0 0 0 0 0 -3.1532 -2.0838 4.7285 C 0 0 0 0 0 0 -2.5091 -1.1213 3.8086 C 0 0 0 0 0 0 -1.6803 -1.5867 2.7672 C 0 0 0 0 0 0 -1.0603 -0.6822 1.8826 C 0 0 0 0 0 0 -1.2513 0.7137 2.0157 C 0 0 0 0 0 0 -2.0837 1.1745 3.0630 C 0 0 0 0 0 0 -2.7042 0.2697 3.9465 C 0 0 0 0 0 0 -0.6523 1.5855 1.1627 N 0 0 0 0 0 0 -0.0488 1.1713 -0.1018 C 0 0 0 0 0 0 -0.5590 3.0186 1.4321 C 0 0 0 0 0 0 -7.8464 -2.3895 9.6755 H 0 0 0 0 0 0 -7.9531 -4.1343 9.8593 H 0 0 0 0 0 0 -6.5330 -3.2751 10.4485 H 0 0 0 0 0 0 -4.4117 -5.8395 7.1795 H 0 0 0 0 0 0 -2.9250 -3.1340 4.5222 H 0 0 0 0 0 0 -1.5109 -2.6458 2.6393 H 0 0 0 0 0 0 -0.4267 -1.0832 1.1069 H 0 0 0 0 0 0 -2.2707 2.2278 3.2030 H 0 0 0 0 0 0 -3.3369 0.6494 4.7361 H 0 0 0 0 0 0 -0.6900 0.4588 -0.6226 H 0 0 0 0 0 0 0.9192 0.7004 0.0738 H 0 0 0 0 0 0 0.1045 2.0133 -0.7779 H 0 0 0 0 0 0 -1.5159 3.5058 1.2406 H 0 0 0 0 0 0 -0.2816 3.2006 2.4713 H 0 0 0 0 0 0 0.1957 3.5043 0.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00041044 > 2_R_9_4_1_3 > 1.95688 > 9.15438e-05 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC00041044-174 $$$$ ZINC00041448 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6530 1.4174 1.5778 C 0 0 0 0 0 0 2.2018 1.7357 1.2096 C 0 0 0 0 0 0 1.4056 1.6738 2.3797 O 0 0 0 0 0 0 0.0805 1.8968 2.2957 C 0 0 0 0 0 0 -0.4877 2.1622 1.2347 O 0 0 0 0 0 0 -0.6318 1.8142 3.6066 C 0 0 0 0 0 0 -0.2605 1.0012 4.6442 C 0 0 0 0 0 0 -1.0029 0.9818 5.8390 N 0 0 0 0 0 0 -2.0775 1.6810 5.9514 C 0 0 0 0 0 0 -2.5996 2.5020 4.9800 N 0 0 0 0 0 0 -1.8747 2.7192 3.7291 C 0 0 1 0 0 0 -2.5510 2.4087 2.9315 H 0 0 0 0 0 0 -1.5627 4.2000 3.5382 C 0 0 0 0 0 0 -0.6422 4.8390 4.3980 C 0 0 0 0 0 0 -0.3380 6.2035 4.2273 C 0 0 0 0 0 0 -0.9562 6.9381 3.1972 C 0 0 0 0 0 0 -1.8817 6.3077 2.3428 C 0 0 0 0 0 0 -2.1879 4.9440 2.5122 C 0 0 0 0 0 0 -3.0959 4.3600 1.6952 F 0 0 0 0 0 0 -2.8118 1.6595 7.0998 O 0 0 0 0 0 0 0.9118 0.0294 4.6377 C 0 0 0 0 0 0 4.2938 1.4555 0.6970 H 0 0 0 0 0 0 4.0383 2.1333 2.3041 H 0 0 0 0 0 0 3.7368 0.4203 2.0108 H 0 0 0 0 0 0 2.1330 2.7306 0.7669 H 0 0 0 0 0 0 1.8345 1.0206 0.4719 H 0 0 0 0 0 0 -3.4379 3.0467 5.1145 H 0 0 0 0 0 0 -0.1662 4.2770 5.1895 H 0 0 0 0 0 0 0.3703 6.6855 4.8863 H 0 0 0 0 0 0 -0.7239 7.9847 3.0634 H 0 0 0 0 0 0 -2.3628 6.8674 1.5545 H 0 0 0 0 0 0 -2.3378 1.0577 7.6552 H 0 0 0 0 0 0 1.8563 0.5689 4.7098 H 0 0 0 0 0 0 0.8585 -0.6584 5.4825 H 0 0 0 0 0 0 0.9173 -0.5716 3.7281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00041448 > 11_R_10_13_6_12 > 1.91707 > 5.8517e-05 > 1 > 11_R_10_13_6_12 > 11_R_10_13_6_12 > ZINC00041448-175 $$$$ ZINC00041939 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.7225 -0.0351 4.4178 C 0 0 0 0 0 0 6.1423 -0.1285 3.0195 C 0 0 0 0 0 0 4.8607 0.3954 2.7474 C 0 0 0 0 0 0 4.3135 0.3145 1.4501 C 0 0 0 0 0 0 5.0603 -0.2963 0.4187 C 0 0 0 0 0 0 6.3389 -0.8201 0.6879 C 0 0 0 0 0 0 6.8810 -0.7383 1.9834 C 0 0 0 0 0 0 8.7188 -1.5007 2.3376 Br 0 0 0 0 0 0 3.0890 0.8271 1.2324 N 0 0 0 0 0 0 2.2966 0.7343 0.0140 C 0 0 0 0 0 0 1.0378 1.5849 0.0557 C 0 0 0 0 0 0 -0.2140 0.9882 -0.1948 C 0 0 0 0 0 0 -1.3909 1.7628 -0.1867 C 0 0 0 0 0 0 -1.3320 3.1552 0.0703 C 0 0 0 0 0 0 -0.0767 3.7454 0.3200 C 0 0 0 0 0 0 1.1000 2.9725 0.3166 C 0 0 0 0 0 0 2.2989 3.5681 0.5792 O 0 0 0 0 0 0 -2.4312 3.9863 0.0958 O 0 0 0 0 0 0 -3.7073 3.4196 -0.1618 C 0 0 0 0 0 0 6.9314 -1.0318 4.8078 H 0 0 0 0 0 0 7.6559 0.5284 4.4026 H 0 0 0 0 0 0 6.0382 0.4616 5.1058 H 0 0 0 0 0 0 4.2999 0.8635 3.5434 H 0 0 0 0 0 0 4.6711 -0.3743 -0.5849 H 0 0 0 0 0 0 6.9095 -1.2873 -0.1007 H 0 0 0 0 0 0 2.5581 1.0929 2.0535 H 0 0 0 0 0 0 2.0344 -0.3099 -0.1629 H 0 0 0 0 0 0 2.8912 1.0616 -0.8404 H 0 0 0 0 0 0 -0.2787 -0.0706 -0.3980 H 0 0 0 0 0 0 -2.3276 1.2645 -0.3836 H 0 0 0 0 0 0 -0.0181 4.8051 0.5202 H 0 0 0 0 0 0 2.9748 2.9074 0.6875 H 0 0 0 0 0 0 -4.4647 4.2016 -0.1101 H 0 0 0 0 0 0 -3.7545 2.9807 -1.1593 H 0 0 0 0 0 0 -3.9643 2.6625 0.5802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00041939 > 2.94577 > 7.9563e-05 > 1 > ZINC00041939-176 $$$$ ZINC00042653 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2161 -2.9622 6.4474 C 0 0 0 0 0 0 0.7481 -3.1297 6.0350 C 0 0 0 0 0 0 0.6407 -3.3371 4.6340 O 0 0 0 0 0 0 0.5068 -2.2890 3.7969 C 0 0 0 0 0 0 0.4698 -1.1141 4.1630 O 0 0 0 0 0 0 0.4115 -2.6980 2.3717 C 0 0 0 0 0 0 0.4487 -3.9618 1.8111 C 0 0 0 0 0 0 0.3287 -3.9419 0.4282 O 0 0 0 0 0 0 0.2077 -2.6166 0.0537 C 0 0 0 0 0 0 0.2578 -1.8603 1.2307 C 0 0 0 0 0 0 0.1549 -0.4522 1.1300 C 0 0 0 0 0 0 0.0057 0.1556 -0.1374 C 0 0 0 0 0 0 -0.0427 -0.6328 -1.3199 C 0 0 0 0 0 0 0.0604 -2.0448 -1.2203 C 0 0 0 0 0 0 0.0159 -2.8539 -2.3731 C 0 0 0 0 0 0 -0.1325 -2.2595 -3.6405 C 0 0 0 0 0 0 -0.2358 -0.8596 -3.7527 C 0 0 0 0 0 0 -0.1914 -0.0490 -2.6003 C 0 0 0 0 0 0 -0.0902 1.5167 -0.1925 O 0 0 0 0 0 0 0.5915 -5.3323 2.3888 C 0 0 0 0 0 0 2.8070 -3.8314 6.1585 H 0 0 0 0 0 0 2.6591 -2.0823 5.9796 H 0 0 0 0 0 0 2.3029 -2.8419 7.5272 H 0 0 0 0 0 0 0.1555 -2.2710 6.3550 H 0 0 0 0 0 0 0.3269 -4.0000 6.5383 H 0 0 0 0 0 0 0.1889 0.1681 2.0134 H 0 0 0 0 0 0 0.0955 -3.9278 -2.2833 H 0 0 0 0 0 0 -0.1668 -2.8782 -4.5257 H 0 0 0 0 0 0 -0.3496 -0.4061 -4.7269 H 0 0 0 0 0 0 -0.2733 1.0196 -2.7209 H 0 0 0 0 0 0 -0.1878 1.8435 -1.0716 H 0 0 0 0 0 0 0.5840 -6.0926 1.6074 H 0 0 0 0 0 0 1.5288 -5.4249 2.9373 H 0 0 0 0 0 0 -0.2266 -5.5495 3.0754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00042653 > 16.6878 > 0.000124063 > 1 > ZINC00042653-177 $$$$ ZINC00043125 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.3886 -4.9374 -0.1274 C 0 0 0 0 0 0 -4.2566 -3.8146 -0.1351 O 0 0 0 0 0 0 -3.6984 -2.5528 -0.1283 C 0 0 0 0 0 0 -2.3046 -2.3128 -0.0534 C 0 0 0 0 0 0 -1.8034 -0.9990 -0.0495 C 0 0 0 0 0 0 -2.6795 0.1018 -0.1265 C 0 0 0 0 0 0 -4.0671 -0.1363 -0.1940 C 0 0 0 0 0 0 -4.5869 -1.4555 -0.1977 C 0 0 0 0 0 0 -5.9348 -1.7450 -0.2649 O 0 0 0 0 0 0 -6.8536 -0.6713 -0.3932 C 0 0 0 0 0 0 -2.1994 1.4953 -0.1184 C 0 0 0 0 0 0 -1.1661 2.0582 -0.7833 C 0 0 0 0 0 0 -0.2929 1.4395 -1.8148 C 0 0 0 0 0 0 -0.3199 0.3015 -2.2798 O 0 0 0 0 0 0 0.6236 2.5209 -2.1954 C 0 0 0 0 0 0 1.6785 2.5329 -3.1239 C 0 0 0 0 0 0 2.3987 3.7387 -3.2859 C 0 0 0 0 0 0 2.0574 4.8896 -2.5316 C 0 0 0 0 0 0 0.9912 4.8571 -1.6029 C 0 0 0 0 0 0 0.2868 3.6501 -1.4547 C 0 0 0 0 0 0 -0.7469 3.3745 -0.6514 N 0 0 0 0 0 0 -2.7895 -4.9716 0.7834 H 0 0 0 0 0 0 -3.9829 -5.8502 -0.1647 H 0 0 0 0 0 0 -2.7292 -4.9380 -0.9964 H 0 0 0 0 0 0 -1.5933 -3.1214 0.0023 H 0 0 0 0 0 0 -0.7364 -0.8449 0.0158 H 0 0 0 0 0 0 -4.7233 0.7177 -0.2485 H 0 0 0 0 0 0 -6.8177 -0.0105 0.4737 H 0 0 0 0 0 0 -6.6679 -0.0933 -1.2995 H 0 0 0 0 0 0 -7.8651 -1.0717 -0.4599 H 0 0 0 0 0 0 -2.7243 2.1266 0.5826 H 0 0 0 0 0 0 1.9227 1.6459 -3.6908 H 0 0 0 0 0 0 3.2160 3.7823 -3.9920 H 0 0 0 0 0 0 2.6182 5.8028 -2.6686 H 0 0 0 0 0 0 0.7313 5.7345 -1.0292 H 0 0 0 0 0 0 -1.1582 4.0502 -0.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00043125 > 51.5826 > 9.08776e-05 > 1 > ZINC00043125-178 $$$$ ZINC00043770 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6368 5.9948 1.0983 C 0 0 0 0 0 0 6.3451 5.5057 -0.3261 C 0 0 0 0 0 0 5.2810 4.5640 -0.3215 O 0 0 0 0 0 0 3.9932 4.9817 -0.4088 C 0 0 0 0 0 0 3.6860 6.1687 -0.5490 O 0 0 0 0 0 0 2.9839 3.8773 -0.3068 C 0 0 0 0 0 0 3.2427 2.5740 -0.6646 C 0 0 0 0 0 0 2.3016 1.5638 -0.5986 O 0 0 0 0 0 0 1.0406 1.9216 -0.2132 C 0 0 0 0 0 0 0.6518 3.2158 0.1849 C 0 0 0 0 0 0 -0.6754 3.0879 0.4848 C 0 0 0 0 0 0 -0.9883 1.7632 0.2473 N 0 0 0 0 0 0 0.0625 1.0336 -0.1867 N 0 0 0 0 0 0 -1.8986 1.3442 0.3811 H 0 0 0 0 0 0 -1.6706 4.0791 0.9855 C 0 0 0 0 0 0 1.6180 4.3605 0.2312 C 0 0 1 0 0 0 1.2686 5.1457 -0.4405 H 0 0 0 0 0 0 1.6899 4.9117 1.6293 C 0 0 0 0 0 0 1.4014 6.1900 2.0351 C 0 0 0 0 0 0 1.5759 6.3889 3.4360 C 0 0 0 0 0 0 1.9968 5.2573 4.0833 C 0 0 0 0 0 0 2.1917 3.9231 2.9809 S 0 0 0 0 0 0 4.4360 2.0717 -1.1604 N 0 0 0 0 0 0 5.7745 6.5114 1.5214 H 0 0 0 0 0 0 6.8851 5.1619 1.7563 H 0 0 0 0 0 0 7.4760 6.6900 1.1049 H 0 0 0 0 0 0 7.2306 5.0153 -0.7304 H 0 0 0 0 0 0 6.1273 6.3456 -0.9880 H 0 0 0 0 0 0 -1.4728 5.0669 0.5690 H 0 0 0 0 0 0 -2.6872 3.7966 0.7126 H 0 0 0 0 0 0 -1.6160 4.1592 2.0714 H 0 0 0 0 0 0 1.0811 6.9841 1.3760 H 0 0 0 0 0 0 1.3915 7.3424 3.9099 H 0 0 0 0 0 0 2.2080 5.1217 5.1342 H 0 0 0 0 0 0 4.5626 1.0719 -1.2306 H 0 0 0 0 0 0 5.2833 2.6139 -1.0491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00043770 > 16_R_18_6_10_17 > 47.123 > 9.50262e-05 > 1 > 16_R_18_6_10_17 > 16_R_18_6_10_17 > ZINC00043770-179 $$$$ ZINC00043771 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.9916 4.1448 -3.7415 C 0 0 0 0 0 0 -0.5514 4.5935 -4.0013 C 0 0 0 0 0 0 0.0702 4.8806 -2.7614 O 0 0 0 0 0 0 1.3849 5.1861 -2.7263 C 0 0 0 0 0 0 2.0706 5.2787 -3.7504 O 0 0 0 0 0 0 1.9053 5.3837 -1.3304 C 0 0 0 0 0 0 3.0997 6.0259 -1.1057 C 0 0 0 0 0 0 3.6238 6.2565 0.1520 O 0 0 0 0 0 0 2.8709 5.8462 1.2152 C 0 0 0 0 0 0 1.6366 5.1724 1.1233 C 0 0 0 0 0 0 1.2756 4.9610 2.4248 C 0 0 0 0 0 0 2.2853 5.5125 3.1899 N 0 0 0 0 0 0 3.2739 6.0650 2.4543 N 0 0 0 0 0 0 2.3200 5.5144 4.2003 H 0 0 0 0 0 0 0.0879 4.2824 3.0188 C 0 0 0 0 0 0 1.0105 4.8262 -0.1942 C 0 0 2 0 0 0 0.0483 5.3344 -0.2653 H 0 0 0 0 0 0 0.7850 3.3401 -0.2681 C 0 0 0 0 0 0 -0.4182 2.6815 -0.3073 C 0 0 0 0 0 0 -0.2822 1.2641 -0.3757 C 0 0 0 0 0 0 1.0259 0.8579 -0.3851 C 0 0 0 0 0 0 2.1190 2.2118 -0.3106 S 0 0 0 0 0 0 3.9417 6.5449 -2.0769 N 0 0 0 0 0 0 -2.0142 3.2497 -3.1195 H 0 0 0 0 0 0 -2.5591 4.9242 -3.2330 H 0 0 0 0 0 0 -2.5005 3.9154 -4.6776 H 0 0 0 0 0 0 -0.5362 5.4803 -4.6364 H 0 0 0 0 0 0 -0.0025 3.8060 -4.5203 H 0 0 0 0 0 0 0.2048 3.1993 2.9709 H 0 0 0 0 0 0 -0.0546 4.5650 4.0617 H 0 0 0 0 0 0 -0.8179 4.5444 2.4722 H 0 0 0 0 0 0 -1.3830 3.1671 -0.2944 H 0 0 0 0 0 0 -1.1363 0.6033 -0.4158 H 0 0 0 0 0 0 1.4198 -0.1474 -0.4316 H 0 0 0 0 0 0 3.7837 6.2981 -3.0489 H 0 0 0 0 0 0 4.8803 6.8315 -1.8397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 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 1 0 0 0 9 13 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 29 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 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 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00043771 > 16_S_18_6_10_17 > 47.0113 > 0.000120318 > 1 > 16_S_18_6_10_17 > 16_S_18_6_10_17 > ZINC00043771-180 $$$$ ZINC00043901 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3512 9.0000 -2.6266 C 0 0 0 0 0 0 -1.9997 8.0792 -1.4659 C 0 0 0 0 0 0 -1.6729 6.7656 -1.5313 C 0 0 0 0 0 0 -1.3733 6.0003 -0.2341 C 0 0 2 0 0 0 -2.2499 5.3759 -0.1134 H 0 0 0 0 0 0 -1.4035 6.8851 0.9368 N 0 0 0 0 0 0 -1.8144 8.1591 0.9695 C 0 0 0 0 0 0 -1.9107 8.7813 2.0144 O 0 0 0 0 0 0 -2.0571 8.7237 -0.2230 N 0 0 0 0 0 0 -0.0758 5.1689 -0.2558 C 0 0 0 0 0 0 -0.0638 3.7555 -0.0297 C 0 0 0 0 0 0 -1.2279 3.0088 0.2983 C 0 0 0 0 0 0 -1.1711 1.6161 0.4962 C 0 0 0 0 0 0 0.0494 0.9329 0.3761 C 0 0 0 0 0 0 1.2165 1.6489 0.0645 C 0 0 0 0 0 0 1.1659 3.0443 -0.1325 C 0 0 0 0 0 0 2.3623 3.7195 -0.4319 C 0 0 0 0 0 0 2.3568 5.1082 -0.6158 C 0 0 0 0 0 0 1.1568 5.8292 -0.5191 C 0 0 0 0 0 0 1.2316 7.1823 -0.6842 O 0 0 0 0 0 0 -1.6055 6.0238 -2.8248 C 0 0 0 0 0 0 -1.2557 6.5396 -3.8849 O 0 0 0 0 0 0 -2.0076 4.5528 -2.8599 C 0 0 0 0 0 0 -2.6657 9.9891 -2.2919 H 0 0 0 0 0 0 -1.4876 9.1307 -3.2804 H 0 0 0 0 0 0 -3.1625 8.5766 -3.2200 H 0 0 0 0 0 0 -1.1699 6.4822 1.8328 H 0 0 0 0 0 0 -2.3309 9.6951 -0.2057 H 0 0 0 0 0 0 -2.1984 3.4551 0.4243 H 0 0 0 0 0 0 -2.0692 1.0692 0.7456 H 0 0 0 0 0 0 0.0928 -0.1360 0.5288 H 0 0 0 0 0 0 2.1548 1.1197 -0.0196 H 0 0 0 0 0 0 3.2946 3.1796 -0.5096 H 0 0 0 0 0 0 3.2808 5.6263 -0.8289 H 0 0 0 0 0 0 0.4712 7.6510 -0.3752 H 0 0 0 0 0 0 -2.3635 4.2890 -3.8557 H 0 0 0 0 0 0 -1.1493 3.9221 -2.6297 H 0 0 0 0 0 0 -2.8041 4.3446 -2.1469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 28 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 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 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 21 22 2 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00043901 > 4_R_6_3_10_5 > 22.3518 > 3.7106e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00043901-181 $$$$ ZINC00043980 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3418 0.8754 0.7963 C 0 0 0 0 0 0 -1.1450 1.6942 0.3463 C 0 0 0 0 0 0 0.1437 1.1329 0.4194 C 0 0 0 0 0 0 1.2827 1.8592 0.0115 C 0 0 0 0 0 0 1.1352 3.1885 -0.4812 C 0 0 0 0 0 0 -0.1699 3.7361 -0.5594 C 0 0 0 0 0 0 -1.3034 3.0060 -0.1489 C 0 0 0 0 0 0 -2.6795 3.6396 -0.2529 C 0 0 0 0 0 0 2.2980 4.0104 -0.9567 C 0 0 0 0 0 0 3.3565 3.5357 -1.3740 O 0 0 0 0 0 0 2.1394 5.5361 -0.8918 C 0 0 0 0 0 0 3.3962 6.1712 -1.0945 O 0 0 0 0 0 0 3.4298 7.5479 -1.0735 C 0 0 0 0 0 0 2.3082 8.3772 -0.8225 C 0 0 0 0 0 0 2.4500 9.7796 -0.8213 C 0 0 0 0 0 0 3.7068 10.3649 -1.0692 C 0 0 0 0 0 0 4.8245 9.5467 -1.3191 C 0 0 0 0 0 0 4.6802 8.1476 -1.3199 C 0 0 0 0 0 0 5.7515 7.3439 -1.5619 O 0 0 0 0 0 0 2.6364 1.1732 0.1387 C 0 0 0 0 0 0 -2.8646 1.3781 1.6100 H 0 0 0 0 0 0 -3.0385 0.7321 -0.0297 H 0 0 0 0 0 0 -2.0399 -0.1098 1.1524 H 0 0 0 0 0 0 0.2609 0.1266 0.7952 H 0 0 0 0 0 0 -0.3272 4.7292 -0.9516 H 0 0 0 0 0 0 -3.3200 3.0524 -0.9113 H 0 0 0 0 0 0 -3.1494 3.6942 0.7293 H 0 0 0 0 0 0 -2.6275 4.6516 -0.6546 H 0 0 0 0 0 0 1.4420 5.8553 -1.6664 H 0 0 0 0 0 0 1.7321 5.8104 0.0819 H 0 0 0 0 0 0 1.3303 7.9659 -0.6269 H 0 0 0 0 0 0 1.5929 10.4090 -0.6291 H 0 0 0 0 0 0 3.8159 11.4398 -1.0682 H 0 0 0 0 0 0 5.7916 9.9885 -1.5104 H 0 0 0 0 0 0 5.4701 6.4381 -1.5356 H 0 0 0 0 0 0 3.0519 0.9642 -0.8476 H 0 0 0 0 0 0 3.3410 1.7991 0.6871 H 0 0 0 0 0 0 2.5593 0.2256 0.6720 H 0 0 0 0 0 0 1 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 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 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00043980 > 23.6312 > 7.71712e-05 > 1 > ZINC00043980-182 $$$$ ZINC00044300 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.1196 1.5305 0.2974 C 0 0 0 0 0 0 3.7253 2.1324 0.4202 C 0 0 0 0 0 0 3.5038 3.3796 0.8895 C 0 0 0 0 0 0 2.2512 3.9274 1.0072 O 0 0 0 0 0 0 1.1350 3.2173 0.6290 C 0 0 0 0 0 0 -0.1237 3.8498 0.7545 C 0 0 0 0 0 0 -1.2689 3.1309 0.3794 C 0 0 0 0 0 0 -1.1872 1.8408 -0.0986 C 0 0 0 0 0 0 0.0445 1.1839 -0.2354 C 0 0 0 0 0 0 1.2191 1.8880 0.1299 C 0 0 0 0 0 0 2.5780 1.2202 0.0052 C 0 0 1 0 0 0 2.5733 0.4124 0.7379 H 0 0 0 0 0 0 2.7812 0.5944 -1.3720 C 0 0 0 0 0 0 2.8260 1.4099 -2.5222 C 0 0 0 0 0 0 3.0118 0.8388 -3.7961 C 0 0 0 0 0 0 3.1559 -0.5636 -3.9388 C 0 0 0 0 0 0 3.1093 -1.3710 -2.7854 C 0 0 0 0 0 0 2.9233 -0.8019 -1.5110 C 0 0 0 0 0 0 3.3412 -1.2069 -5.1429 O 0 0 0 0 0 0 3.3868 -0.4179 -6.3225 C 0 0 0 0 0 0 -2.4316 1.3808 -0.3823 O 0 0 0 0 0 0 -3.3098 2.4312 -0.0690 C 0 0 0 0 0 0 -2.5679 3.5233 0.4111 O 0 0 0 0 0 0 4.5040 4.1828 1.2707 O 0 0 0 0 0 0 5.3588 1.3312 -0.7472 H 0 0 0 0 0 0 5.8952 2.1858 0.6926 H 0 0 0 0 0 0 5.1706 0.5894 0.8443 H 0 0 0 0 0 0 -0.2047 4.8584 1.1303 H 0 0 0 0 0 0 0.0885 0.1740 -0.6158 H 0 0 0 0 0 0 2.7150 2.4806 -2.4267 H 0 0 0 0 0 0 3.0390 1.5001 -4.6481 H 0 0 0 0 0 0 3.2179 -2.4412 -2.8832 H 0 0 0 0 0 0 2.8915 -1.4449 -0.6437 H 0 0 0 0 0 0 2.4527 0.1241 -6.4758 H 0 0 0 0 0 0 4.2165 0.2898 -6.2967 H 0 0 0 0 0 0 3.5354 -1.0681 -7.1845 H 0 0 0 0 0 0 -4.0149 2.1028 0.6956 H 0 0 0 0 0 0 -3.8595 2.7269 -0.9634 H 0 0 0 0 0 0 4.1115 4.9957 1.5498 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 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 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 23 1 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 29 1 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 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 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00044300 > 11_R_2_10_13_12 > 27.673 > 0.000103191 > 1 > 11_R_2_10_13_12 > 11_R_2_10_13_12 > ZINC00044300-183 $$$$ ZINC00045705 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2759 -2.6469 0.8146 C 0 0 0 0 0 0 -0.9554 -2.2220 0.2876 C 0 0 0 0 0 0 -1.0611 -0.9563 -0.3160 C 0 0 0 0 0 0 0.0600 -0.1049 -0.4039 C 0 0 0 0 0 0 1.3186 -0.5338 0.1114 C 0 0 0 0 0 0 1.4015 -1.8064 0.7282 C 0 0 0 0 0 0 2.5595 0.3245 0.0557 C 0 0 0 0 0 0 2.5209 1.5340 0.2923 O 0 0 0 0 0 0 3.6724 -0.3287 -0.3110 N 0 0 0 0 0 0 4.9000 0.2368 -0.4090 N 0 0 0 0 0 0 5.9000 -0.4727 -0.8035 C 0 0 0 0 0 0 5.8726 -1.9455 -1.1964 C 0 0 0 0 0 0 6.8468 -2.7170 -0.2730 C 0 0 0 0 0 0 8.2728 -2.1275 -0.3998 C 0 0 1 0 0 0 8.7531 -2.2525 -1.8633 C 0 0 0 0 0 0 7.7881 -1.4806 -2.7913 C 0 0 1 0 0 0 6.3631 -2.0712 -2.6594 C 0 0 0 0 0 0 7.7603 0.0117 -2.3801 C 0 0 0 0 0 0 7.2764 0.1443 -0.9158 C 0 0 0 0 0 0 8.2445 -0.6342 0.0078 C 0 0 0 0 0 0 -0.1150 1.0895 -0.9929 N 0 0 0 0 0 0 0.3548 -3.6140 1.2905 H 0 0 0 0 0 0 -1.8229 -2.8626 0.3507 H 0 0 0 0 0 0 -2.0164 -0.6458 -0.7139 H 0 0 0 0 0 0 2.3336 -2.1427 1.1587 H 0 0 0 0 0 0 3.6079 -1.3040 -0.5499 H 0 0 0 0 0 0 4.8798 -2.3849 -1.1151 H 0 0 0 0 0 0 6.5087 -2.6619 0.7633 H 0 0 0 0 0 0 6.8540 -3.7759 -0.5344 H 0 0 0 0 0 0 8.9538 -2.6720 0.2557 H 0 0 0 0 0 0 8.8019 -3.3020 -2.1572 H 0 0 0 0 0 0 9.7665 -1.8607 -1.9628 H 0 0 0 0 0 0 8.1265 -1.5683 -3.8246 H 0 0 0 0 0 0 5.6781 -1.5531 -3.3330 H 0 0 0 0 0 0 6.3600 -3.1170 -2.9691 H 0 0 0 0 0 0 7.1042 0.5753 -3.0459 H 0 0 0 0 0 0 8.7523 0.4518 -2.4886 H 0 0 0 0 0 0 7.2497 1.1961 -0.6261 H 0 0 0 0 0 0 9.2461 -0.2069 -0.0540 H 0 0 0 0 0 0 7.9351 -0.5319 1.0494 H 0 0 0 0 0 0 0.5978 1.7863 -0.7924 H 0 0 0 0 0 0 -1.0482 1.4689 -1.0455 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 11 19 1 0 0 0 11 12 1 0 0 0 12 17 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 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00045705 > 62.6035 > 8.61672e-05 > 1 > 14_S_13_20_15_30 > 16_R_17_18_15_33 > 14_S_13_20_15_30 > 16_R_17_18_15_33 > ZINC00045705-184 $$$$ ZINC00045734 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9342 1.8911 -0.7259 C 0 0 0 0 0 0 2.2198 1.3146 -0.7120 C 0 0 0 0 0 0 2.4470 0.1116 -0.0160 C 0 0 0 0 0 0 1.3849 -0.5170 0.6619 C 0 0 0 0 0 0 0.0995 0.0590 0.6462 C 0 0 0 0 0 0 -0.1350 1.2739 -0.0338 C 0 0 0 0 0 0 -1.5150 1.8674 -0.0458 C 0 0 0 0 0 0 -2.5137 1.1490 -0.0287 O 0 0 0 0 0 0 -1.5519 3.2066 -0.0024 N 0 0 0 0 0 0 -2.6862 3.9483 -0.0308 N 0 0 0 0 0 0 -2.6130 5.2337 0.0390 C 0 0 0 0 0 0 -1.3008 5.9886 0.1771 C 0 0 0 0 0 0 -0.5074 6.0936 -1.1474 C 0 0 0 0 0 0 -1.1227 6.9752 -2.2562 C 0 0 0 0 0 0 -2.4073 6.4030 -2.8912 C 0 0 0 0 0 0 -3.7224 7.0505 -2.4114 C 0 0 0 0 0 0 -3.8832 7.2666 -0.8919 C 0 0 0 0 0 0 -3.9140 5.9984 -0.0112 C 0 0 0 0 0 0 3.6689 -0.4356 -0.0033 N 0 0 0 0 0 0 0.7775 2.8013 -1.2851 H 0 0 0 0 0 0 3.0246 1.8008 -1.2440 H 0 0 0 0 0 0 1.5414 -1.4431 1.1956 H 0 0 0 0 0 0 -0.7139 -0.4327 1.1617 H 0 0 0 0 0 0 -0.6881 3.7211 0.0434 H 0 0 0 0 0 0 -1.4757 6.9805 0.5927 H 0 0 0 0 0 0 -0.6765 5.4973 0.9240 H 0 0 0 0 0 0 -0.3100 5.1008 -1.5523 H 0 0 0 0 0 0 0.4745 6.5045 -0.9094 H 0 0 0 0 0 0 -0.3758 7.0602 -3.0470 H 0 0 0 0 0 0 -1.2757 7.9964 -1.9062 H 0 0 0 0 0 0 -2.4477 5.3209 -2.7591 H 0 0 0 0 0 0 -2.3524 6.5425 -3.9719 H 0 0 0 0 0 0 -4.5614 6.4605 -2.7832 H 0 0 0 0 0 0 -3.8158 8.0238 -2.8952 H 0 0 0 0 0 0 -4.8328 7.7819 -0.7418 H 0 0 0 0 0 0 -3.1379 7.9732 -0.5298 H 0 0 0 0 0 0 -4.7244 5.3459 -0.3415 H 0 0 0 0 0 0 -4.1718 6.2946 1.0058 H 0 0 0 0 0 0 3.8021 -1.3718 0.3509 H 0 0 0 0 0 0 4.3891 -0.0973 -0.6243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 18 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 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC00045734 > 21.3744 > 0.000111666 > 1 > ZINC00045734-185 $$$$ ZINC00045738 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.7400 0.9764 1.6741 C 0 0 0 0 0 0 1.3188 1.4999 1.6499 C 0 0 0 0 0 0 0.9867 2.6839 2.3305 C 0 0 0 0 0 0 -0.3351 3.1635 2.3000 C 0 0 0 0 0 0 -1.3514 2.4793 1.5930 C 0 0 0 0 0 0 -1.0094 1.2764 0.9021 C 0 0 0 0 0 0 0.3220 0.8053 0.9401 C 0 0 0 0 0 0 -2.0160 0.4509 0.1113 C 0 0 0 0 0 0 -2.6979 3.0974 1.6444 C 0 0 0 0 0 0 -3.7313 2.6404 1.0335 N 0 0 0 0 0 0 -4.8961 3.3172 1.1759 N 0 0 0 0 0 0 -6.0617 2.9373 0.6290 C 0 0 0 0 0 0 -6.2064 1.8978 -0.0187 O 0 0 0 0 0 0 -7.2210 3.8631 0.9094 C 0 0 0 0 0 0 -7.0215 5.2593 0.7771 C 0 0 0 0 0 0 -8.0677 6.1692 1.0185 C 0 0 0 0 0 0 -9.3358 5.6928 1.3921 C 0 0 0 0 0 0 -9.5574 4.3096 1.5148 C 0 0 0 0 0 0 -8.5166 3.3894 1.2709 C 0 0 0 0 0 0 -8.8014 2.0837 1.4059 N 0 0 0 0 0 0 3.2812 1.3174 0.7913 H 0 0 0 0 0 0 3.2721 1.3249 2.5597 H 0 0 0 0 0 0 2.7505 -0.1139 1.6840 H 0 0 0 0 0 0 1.7419 3.2296 2.8777 H 0 0 0 0 0 0 -0.5601 4.0760 2.8329 H 0 0 0 0 0 0 0.5852 -0.1033 0.4174 H 0 0 0 0 0 0 -2.8295 0.1146 0.7548 H 0 0 0 0 0 0 -2.4373 1.0367 -0.7064 H 0 0 0 0 0 0 -1.5582 -0.4366 -0.3253 H 0 0 0 0 0 0 -2.7980 4.0021 2.2465 H 0 0 0 0 0 0 -4.8729 4.1466 1.7468 H 0 0 0 0 0 0 -6.0602 5.6448 0.4699 H 0 0 0 0 0 0 -7.9000 7.2315 0.9110 H 0 0 0 0 0 0 -10.1426 6.3862 1.5790 H 0 0 0 0 0 0 -10.5394 3.9617 1.8009 H 0 0 0 0 0 0 -8.1527 1.4436 0.9555 H 0 0 0 0 0 0 -9.7652 1.7917 1.3473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00045738 > 42.5535 > 6.20863e-05 > 1 > ZINC00045738-186 $$$$ ZINC00047293 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.1173 0.3439 -3.7213 C 0 0 0 0 0 0 1.1549 -0.6099 -2.6858 C 0 0 0 0 0 0 1.1642 -0.1897 -1.3415 C 0 0 0 0 0 0 1.1378 1.1828 -1.0266 C 0 0 0 0 0 0 1.0766 2.1435 -2.0701 C 0 0 0 0 0 0 1.0792 1.7174 -3.4121 C 0 0 0 0 0 0 1.0239 3.4915 -1.8020 O 0 0 0 0 0 0 0.6749 3.8157 -0.4591 C 0 0 0 0 0 0 1.4857 2.9391 0.5157 C 0 0 2 0 0 0 2.5528 3.0846 0.3404 H 0 0 0 0 0 0 1.1629 1.5612 0.2955 O 0 0 0 0 0 0 1.2019 3.2996 1.9812 C 0 0 0 0 0 0 1.2306 4.4734 2.3512 O 0 0 0 0 0 0 0.9374 2.2726 2.8016 N 0 0 0 0 0 0 0.6573 2.3857 4.1244 N 0 0 0 0 0 0 0.3905 1.3290 4.8130 C 0 0 0 0 0 0 0.3733 -0.0572 4.1868 C 0 0 0 0 0 0 -0.0621 -1.2023 5.1232 C 0 0 0 0 0 0 -1.5201 -1.1141 5.6084 C 0 0 0 0 0 0 -1.7037 -0.2286 6.8493 C 0 0 0 0 0 0 -1.3816 1.2562 6.6215 C 0 0 0 0 0 0 0.0938 1.5317 6.2784 C 0 0 0 0 0 0 1.1138 0.0235 -4.7532 H 0 0 0 0 0 0 1.1808 -1.6638 -2.9227 H 0 0 0 0 0 0 1.2007 -0.9226 -0.5494 H 0 0 0 0 0 0 1.0434 2.4498 -4.2053 H 0 0 0 0 0 0 -0.3971 3.6726 -0.3137 H 0 0 0 0 0 0 0.8827 4.8739 -0.2961 H 0 0 0 0 0 0 0.9217 1.3429 2.4085 H 0 0 0 0 0 0 -0.2831 -0.0569 3.3155 H 0 0 0 0 0 0 1.3734 -0.2861 3.8165 H 0 0 0 0 0 0 0.6202 -1.2964 5.9692 H 0 0 0 0 0 0 0.0467 -2.1333 4.5655 H 0 0 0 0 0 0 -1.8575 -2.1192 5.8657 H 0 0 0 0 0 0 -2.1736 -0.7814 4.8006 H 0 0 0 0 0 0 -1.0974 -0.6145 7.6702 H 0 0 0 0 0 0 -2.7387 -0.3107 7.1841 H 0 0 0 0 0 0 -1.6199 1.7914 7.5415 H 0 0 0 0 0 0 -2.0393 1.6800 5.8603 H 0 0 0 0 0 0 0.7604 0.9261 6.8923 H 0 0 0 0 0 0 0.3150 2.5661 6.5493 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 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 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00047293 > 9_S_11_12_8_10 > 30.3975 > 0.000103381 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC00047293-187 $$$$ ZINC00047984 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.0940 6.7235 6.1129 C 0 0 0 0 0 0 -7.8662 7.4246 5.1701 C 0 0 0 0 0 0 -7.4993 7.4051 3.8125 C 0 0 0 0 0 0 -6.3636 6.6888 3.3865 C 0 0 0 0 0 0 -5.5743 5.9750 4.3339 C 0 0 0 0 0 0 -5.9572 6.0051 5.6948 C 0 0 0 0 0 0 -4.3663 5.1940 3.9905 C 0 0 0 0 0 0 -3.9170 5.0899 2.7909 N 0 0 0 0 0 0 -2.8020 4.3478 2.5941 N 0 0 0 0 0 0 -2.2375 4.1612 1.3915 C 0 0 0 0 0 0 -2.6890 4.6619 0.3621 O 0 0 0 0 0 0 -0.9687 3.2871 1.3622 C 0 0 2 0 0 0 -0.6505 3.0995 2.3888 H 0 0 0 0 0 0 0.2103 3.9211 0.5520 C 0 0 0 0 0 0 0.5664 2.8244 -0.4808 C 0 0 2 0 0 0 1.1769 3.1368 -1.3289 H 0 0 0 0 0 0 -0.8380 2.3269 -0.8304 C 0 0 0 0 0 0 -1.1644 1.9349 0.6195 C 0 0 1 0 0 0 -2.1252 1.4367 0.7565 H 0 0 0 0 0 0 0.0508 1.0804 0.9218 C 0 0 0 0 0 0 1.0856 1.6186 0.2732 C 0 0 0 0 0 0 -6.0704 6.7166 2.0521 O 0 0 0 0 0 0 -7.3739 6.7371 7.1566 H 0 0 0 0 0 0 -8.7395 7.9778 5.4844 H 0 0 0 0 0 0 -8.0928 7.9439 3.0878 H 0 0 0 0 0 0 -5.3786 5.4738 6.4364 H 0 0 0 0 0 0 -3.8468 4.6904 4.8073 H 0 0 0 0 0 0 -2.3943 3.9197 3.4105 H 0 0 0 0 0 0 1.0591 4.1665 1.1910 H 0 0 0 0 0 0 -0.0879 4.8397 0.0427 H 0 0 0 0 0 0 -1.4864 3.0956 -1.2542 H 0 0 0 0 0 0 -0.8308 1.4733 -1.5116 H 0 0 0 0 0 0 0.0543 0.2204 1.5758 H 0 0 0 0 0 0 2.1158 1.2925 0.2798 H 0 0 0 0 0 0 -5.2896 6.2091 1.8479 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 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 21 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 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00047984 > 12_R_10_18_14_13 > 15_S_21_14_17_16 > 18_S_12_20_17_19 > 72.4042 > 0.000126195 > 1 > 12_R_10_18_14_13 > 15_S_21_14_17_16 > 18_S_12_20_17_19 > 12_R_10_18_14_13 > 15_S_21_14_17_16 > 18_S_12_20_17_19 > ZINC00047984-188 $$$$ ZINC00049314 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5515 7.7429 -0.6462 C 0 0 0 0 0 0 -1.4310 8.1098 -1.6415 C 0 0 1 0 0 0 -0.8656 9.5697 -1.5274 C 0 0 0 0 0 0 -1.3672 10.5503 -2.6209 C 0 0 0 0 0 0 -0.7599 11.9593 -2.4884 C 0 0 0 0 0 0 -0.9887 12.5477 -1.0899 C 0 0 0 0 0 0 -0.4347 11.6089 -0.0103 C 0 0 0 0 0 0 -1.0583 10.2066 -0.1226 C 0 0 0 0 0 0 0.5342 9.3525 -1.6854 O 0 0 0 0 0 0 0.9264 8.0845 -1.5555 C 0 0 0 0 0 0 2.0918 7.6957 -1.5521 O 0 0 0 0 0 0 -0.2266 7.3308 -1.4403 N 0 0 0 0 0 0 -0.2200 5.8691 -1.3673 C 0 0 0 0 0 0 0.0388 5.3760 0.0650 C 0 0 0 0 0 0 0.0298 3.8630 0.1464 C 0 0 0 0 0 0 1.2226 3.1375 -0.0543 C 0 0 0 0 0 0 1.2141 1.7308 0.0147 C 0 0 0 0 0 0 0.0134 1.0453 0.2830 C 0 0 0 0 0 0 -1.1796 1.7673 0.4812 C 0 0 0 0 0 0 -1.1721 3.1741 0.4124 C 0 0 0 0 0 0 -1.9582 7.8685 -2.9353 O 0 0 0 0 0 0 -2.2159 7.7936 0.3894 H 0 0 0 0 0 0 -3.4036 8.4144 -0.7558 H 0 0 0 0 0 0 -2.9224 6.7314 -0.8121 H 0 0 0 0 0 0 -1.1339 10.1670 -3.6146 H 0 0 0 0 0 0 -2.4546 10.6170 -2.5681 H 0 0 0 0 0 0 -1.1878 12.6190 -3.2440 H 0 0 0 0 0 0 0.3108 11.9139 -2.6935 H 0 0 0 0 0 0 -2.0548 12.7131 -0.9275 H 0 0 0 0 0 0 -0.5101 13.5251 -1.0149 H 0 0 0 0 0 0 -0.6304 12.0245 0.9787 H 0 0 0 0 0 0 0.6503 11.5400 -0.1041 H 0 0 0 0 0 0 -2.1227 10.2932 0.0972 H 0 0 0 0 0 0 -0.6355 9.5631 0.6498 H 0 0 0 0 0 0 0.5478 5.4767 -2.0366 H 0 0 0 0 0 0 -1.1677 5.4738 -1.7338 H 0 0 0 0 0 0 -0.7140 5.7720 0.7474 H 0 0 0 0 0 0 1.0015 5.7431 0.4250 H 0 0 0 0 0 0 2.1469 3.6572 -0.2638 H 0 0 0 0 0 0 2.1294 1.1778 -0.1391 H 0 0 0 0 0 0 0.0075 -0.0337 0.3356 H 0 0 0 0 0 0 -2.1010 1.2415 0.6853 H 0 0 0 0 0 0 -2.0919 3.7206 0.5626 H 0 0 0 0 0 0 -1.3049 7.4252 -3.4560 H 0 0 0 0 0 0 1 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 2 21 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 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 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00049314 > 2_R_21_12_3_1 > 15.346 > 5.95361e-05 > 1 > 2_R_21_12_3_1 > 2_R_21_12_3_1 > ZINC00049314-189 $$$$ ZINC00051168 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.6480 -4.4691 5.5667 C 0 0 0 0 0 0 6.5292 -4.0444 4.2304 C 0 0 0 0 0 0 5.2768 -3.6399 3.7280 C 0 0 0 0 0 0 4.1274 -3.6545 4.5529 C 0 0 0 0 0 0 4.2612 -4.0831 5.8934 C 0 0 0 0 0 0 5.5128 -4.4882 6.3982 C 0 0 0 0 0 0 2.8150 -3.2314 4.0367 C 0 0 0 0 0 0 1.5738 -3.1415 4.7352 C 0 0 0 0 0 0 0.6897 -2.6983 3.7986 C 0 0 0 0 0 0 1.3813 -2.5378 2.6153 N 0 0 0 0 0 0 2.6794 -2.8699 2.7653 N 0 0 0 0 0 0 0.9047 -2.0890 1.3167 C 0 0 0 0 0 0 0.7588 -0.5541 1.2214 C 0 0 0 0 0 0 0.1935 -0.1401 -0.1529 C 0 0 0 0 0 0 0.0198 1.3833 -0.2641 C 0 0 0 0 0 0 1.3417 2.1138 0.0150 C 0 0 0 0 0 0 1.9092 1.7194 1.3865 C 0 0 0 0 0 0 2.0797 0.1960 1.5052 C 0 0 0 0 0 0 -0.6653 -2.4200 3.8865 N 0 0 0 0 0 0 7.6082 -4.7796 5.9525 H 0 0 0 0 0 0 7.3976 -4.0278 3.5879 H 0 0 0 0 0 0 5.2001 -3.3155 2.6999 H 0 0 0 0 0 0 3.4027 -4.1056 6.5469 H 0 0 0 0 0 0 5.6016 -4.8141 7.4244 H 0 0 0 0 0 0 1.3700 -3.3674 5.7691 H 0 0 0 0 0 0 -0.0513 -2.5756 1.1231 H 0 0 0 0 0 0 1.5918 -2.4505 0.5502 H 0 0 0 0 0 0 0.0393 -0.2459 1.9813 H 0 0 0 0 0 0 -0.7664 -0.6281 -0.3256 H 0 0 0 0 0 0 0.8604 -0.4867 -0.9439 H 0 0 0 0 0 0 -0.3459 1.6444 -1.2579 H 0 0 0 0 0 0 -0.7407 1.7190 0.4422 H 0 0 0 0 0 0 2.0663 1.8730 -0.7643 H 0 0 0 0 0 0 1.1888 3.1928 -0.0289 H 0 0 0 0 0 0 1.2442 2.0745 2.1748 H 0 0 0 0 0 0 2.8683 2.2128 1.5484 H 0 0 0 0 0 0 2.4462 -0.0426 2.5044 H 0 0 0 0 0 0 2.8508 -0.1428 0.8118 H 0 0 0 0 0 0 -1.1962 -2.0723 3.1023 H 0 0 0 0 0 0 -1.1959 -2.5194 4.7386 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 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 19 1 0 0 0 10 11 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 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC00051168 > 6.54785 > 0.000125258 > 1 > ZINC00051168-190 $$$$ ZINC00052758 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4395 1.9649 2.6690 C 0 0 0 0 0 0 -0.0765 1.9046 2.4888 C 0 0 0 0 0 0 -0.6351 1.6512 1.2064 C 0 0 0 0 0 0 -2.0392 1.5664 1.0576 C 0 0 0 0 0 0 -2.8808 1.7578 2.1660 C 0 0 0 0 0 0 -2.3337 2.0355 3.4282 C 0 0 0 0 0 0 -0.9323 2.1042 3.6056 C 0 0 0 0 0 0 -0.3427 2.4197 4.8623 N 0 0 0 0 0 0 -0.8358 2.2866 6.1054 C 0 0 0 0 0 0 -1.9807 1.9368 6.3833 O 0 0 0 0 0 0 0.1172 2.6866 7.1966 C 0 0 0 0 0 0 1.5007 2.4002 7.1038 C 0 0 0 0 0 0 2.3749 2.7701 8.1460 C 0 0 0 0 0 0 1.8752 3.4180 9.2910 C 0 0 0 0 0 0 0.4992 3.6910 9.3989 C 0 0 0 0 0 0 -0.3764 3.3214 8.3585 C 0 0 0 0 0 0 3.1317 3.9468 10.7798 Br 0 0 0 0 0 0 -2.5990 1.3012 -0.1581 O 0 0 0 0 0 0 0.2617 1.4693 -0.0134 C 0 0 0 0 0 0 1.7870 2.9947 2.5837 H 0 0 0 0 0 0 1.7496 1.5712 3.6363 H 0 0 0 0 0 0 1.9676 1.3654 1.9290 H 0 0 0 0 0 0 -3.9541 1.7044 2.0617 H 0 0 0 0 0 0 -3.0176 2.2022 4.2462 H 0 0 0 0 0 0 0.6117 2.7335 4.8255 H 0 0 0 0 0 0 1.9022 1.8811 6.2458 H 0 0 0 0 0 0 3.4305 2.5514 8.0762 H 0 0 0 0 0 0 0.1169 4.1801 10.2829 H 0 0 0 0 0 0 -1.4345 3.5257 8.4511 H 0 0 0 0 0 0 -3.5414 1.2483 -0.1346 H 0 0 0 0 0 0 0.7397 0.4904 0.0146 H 0 0 0 0 0 0 1.0333 2.2379 -0.0465 H 0 0 0 0 0 0 -0.2879 1.5416 -0.9514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00052758 > -0.890089 > 7.49761e-05 > 1 > ZINC00052758-191 $$$$ ZINC00053801 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.7771 3.5839 1.2474 C 0 0 0 0 0 0 -0.3957 2.8108 1.8479 C 0 0 0 0 0 0 -0.8204 1.5868 1.2851 C 0 0 0 0 0 0 -1.8595 0.8886 1.7656 N 0 0 0 0 0 0 -2.5335 1.3526 2.8336 C 0 0 0 0 0 0 -2.1791 2.5640 3.4917 C 0 0 0 0 0 0 -1.0807 3.3054 2.9842 C 0 0 0 0 0 0 -0.6561 4.5637 3.6335 C 0 0 0 0 0 0 -1.3984 5.7515 3.4560 C 0 0 0 0 0 0 -0.9933 6.9523 4.0714 C 0 0 0 0 0 0 0.1637 6.9757 4.8729 C 0 0 0 0 0 0 0.9121 5.7978 5.0575 C 0 0 0 0 0 0 0.5021 4.5997 4.4400 C 0 0 0 0 0 0 -2.8430 3.0247 4.5792 N 0 0 0 0 0 0 -3.6534 0.5264 3.2824 C 0 0 0 0 0 0 -4.5422 -0.1284 3.6403 N 0 0 0 0 0 0 -0.1438 0.9565 0.0723 C 0 0 0 0 0 0 -0.7257 1.4320 -1.2793 C 0 0 0 0 0 0 0.2659 1.1798 -2.4271 C 0 0 0 0 0 0 -2.0877 0.7900 -1.5954 C 0 0 0 0 0 0 0.8295 3.4705 0.1655 H 0 0 0 0 0 0 0.7029 4.6555 1.4318 H 0 0 0 0 0 0 1.7162 3.2317 1.6747 H 0 0 0 0 0 0 -2.2882 5.7330 2.8430 H 0 0 0 0 0 0 -1.5712 7.8540 3.9283 H 0 0 0 0 0 0 0.4759 7.8956 5.3463 H 0 0 0 0 0 0 1.7999 5.8119 5.6734 H 0 0 0 0 0 0 1.0765 3.6960 4.5836 H 0 0 0 0 0 0 -3.5748 2.4977 5.0388 H 0 0 0 0 0 0 -2.5119 3.8483 5.0668 H 0 0 0 0 0 0 -0.2181 -0.1297 0.1444 H 0 0 0 0 0 0 0.9245 1.1641 0.1247 H 0 0 0 0 0 0 -0.8720 2.5115 -1.2210 H 0 0 0 0 0 0 0.4724 0.1155 -2.5466 H 0 0 0 0 0 0 -0.1263 1.5495 -3.3751 H 0 0 0 0 0 0 1.2157 1.6854 -2.2496 H 0 0 0 0 0 0 -2.4846 1.1499 -2.5450 H 0 0 0 0 0 0 -2.0126 -0.2962 -1.6560 H 0 0 0 0 0 0 -2.8254 1.0257 -0.8277 H 0 0 0 0 0 0 1 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 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 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 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 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 20 39 1 0 0 0 M END > ZINC00053801 > 32.9011 > 6.95006e-05 > 1 > ZINC00053801-192 $$$$ ZINC00053801 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.8035 3.6321 1.2543 C 0 0 0 0 0 0 -0.3585 2.8294 1.8401 C 0 0 0 0 0 0 -0.7504 1.6027 1.2472 C 0 0 0 0 0 0 -2.4989 1.3259 2.8363 C 0 0 0 0 0 0 -2.1489 2.5373 3.4938 C 0 0 0 0 0 0 -1.0573 3.3010 2.9871 C 0 0 0 0 0 0 -0.6564 4.5600 3.6486 C 0 0 0 0 0 0 -1.3873 5.7503 3.4344 C 0 0 0 0 0 0 -1.0045 6.9511 4.0628 C 0 0 0 0 0 0 0.1159 6.9737 4.9135 C 0 0 0 0 0 0 0.8518 5.7950 5.1350 C 0 0 0 0 0 0 0.4667 4.5955 4.5054 C 0 0 0 0 0 0 -2.8217 2.9746 4.5837 N 0 0 0 0 0 0 -3.5935 0.4565 3.2444 C 0 0 0 0 0 0 -4.4584 -0.2404 3.5584 N 0 0 0 0 0 0 -0.0661 0.9907 0.0283 C 0 0 0 0 0 0 -0.6892 1.4221 -1.3179 C 0 0 0 0 0 0 0.2052 0.9906 -2.4906 C 0 0 0 0 0 0 -2.1232 0.8994 -1.5189 C 0 0 0 0 0 0 0.8521 3.5486 0.1689 H 0 0 0 0 0 0 0.7228 4.6990 1.4651 H 0 0 0 0 0 0 1.7514 3.2827 1.6653 H 0 0 0 0 0 0 -2.2511 5.7495 2.7845 H 0 0 0 0 0 0 -1.5692 7.8580 3.8940 H 0 0 0 0 0 0 0.4107 7.8954 5.3968 H 0 0 0 0 0 0 1.7120 5.8143 5.7903 H 0 0 0 0 0 0 1.0418 3.6989 4.6880 H 0 0 0 0 0 0 -3.5950 2.4784 5.0147 H 0 0 0 0 0 0 -2.5487 3.8289 5.0616 H 0 0 0 0 0 0 -0.0843 -0.0979 0.1074 H 0 0 0 0 0 0 0.9942 1.2472 0.0484 H 0 0 0 0 0 0 -0.7292 2.5125 -1.3426 H 0 0 0 0 0 0 0.2996 -0.0948 -2.5486 H 0 0 0 0 0 0 -0.1988 1.3345 -3.4442 H 0 0 0 0 0 0 1.2103 1.4055 -2.4024 H 0 0 0 0 0 0 -2.5063 1.1929 -2.4981 H 0 0 0 0 0 0 -2.1666 -0.1897 -1.4729 H 0 0 0 0 0 0 -2.8178 1.3037 -0.7833 H 0 0 0 0 0 0 -1.7923 0.9222 1.7648 N 0 3 0 0 0 0 -2.0779 0.0458 1.3227 H 0 0 0 0 0 0 1 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 16 1 0 0 0 3 39 2 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 4 39 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 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 13 29 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00053801 > 68.6993 > 0.000100616 > 1 > ZINC00053801-193 $$$$ ZINC00054232 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -11.5596 7.1136 -0.6436 C 0 0 0 0 0 0 -10.3450 7.7042 0.0996 C 0 0 0 0 0 0 -10.8133 8.1124 1.5133 C 0 0 0 0 0 0 -9.8727 8.9805 -0.6243 C 0 0 0 0 0 0 -9.2027 6.6723 0.1203 C 0 0 0 0 0 0 -8.6693 6.1995 -1.1023 C 0 0 0 0 0 0 -7.6235 5.2572 -1.1233 C 0 0 0 0 0 0 -7.0904 4.7648 0.0833 C 0 0 0 0 0 0 -7.6068 5.2300 1.3081 C 0 0 0 0 0 0 -8.6530 6.1728 1.3271 C 0 0 0 0 0 0 -5.9621 3.7523 0.0642 C 0 0 0 0 0 0 -4.3685 4.6241 0.0660 S 0 0 0 0 0 0 -3.2780 3.2396 0.0509 C 0 0 0 0 0 0 -3.6651 1.9569 0.0186 N 0 0 0 0 0 0 -2.5883 1.0810 0.0148 N 0 0 0 0 0 0 -1.4244 1.7298 0.0417 C 0 0 0 0 0 0 -1.5351 3.4804 0.0739 S 0 0 0 0 0 0 -0.2045 1.0837 0.0439 N 0 0 0 0 0 0 -11.9034 6.1961 -0.1646 H 0 0 0 0 0 0 -12.3977 7.8111 -0.6563 H 0 0 0 0 0 0 -11.3297 6.8721 -1.6811 H 0 0 0 0 0 0 -10.0070 8.5696 2.0882 H 0 0 0 0 0 0 -11.6227 8.8417 1.4673 H 0 0 0 0 0 0 -11.1887 7.2568 2.0759 H 0 0 0 0 0 0 -9.5979 8.7877 -1.6611 H 0 0 0 0 0 0 -10.6511 9.7440 -0.6367 H 0 0 0 0 0 0 -8.9996 9.4097 -0.1313 H 0 0 0 0 0 0 -9.0589 6.5607 -2.0420 H 0 0 0 0 0 0 -7.2293 4.9170 -2.0698 H 0 0 0 0 0 0 -7.1985 4.8677 2.2404 H 0 0 0 0 0 0 -9.0140 6.4986 2.2897 H 0 0 0 0 0 0 -6.0419 3.1219 -0.8224 H 0 0 0 0 0 0 -6.0316 3.1002 0.9359 H 0 0 0 0 0 0 -0.1856 0.0901 -0.1307 H 0 0 0 0 0 0 0.6468 1.5947 -0.1312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00054232 > -11.2699 > 4.94251e-05 > 1 > ZINC00054232-194 $$$$ ZINC00054337 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.7159 7.2944 -4.7064 C 0 0 0 0 0 0 -4.1485 7.1164 -3.5044 C 0 0 0 0 0 0 -4.6844 6.1789 -2.4384 C 0 0 0 0 0 0 -3.7133 5.1250 -2.1060 N 0 0 0 0 0 0 -2.7552 5.2716 -1.1826 C 0 0 0 0 0 0 -2.5395 6.2591 -0.4817 O 0 0 0 0 0 0 -1.9276 4.0032 -1.1236 C 0 0 2 0 0 0 -0.9146 4.1972 -1.4774 H 0 0 0 0 0 0 -2.6602 3.2334 -2.1105 N 0 0 0 0 0 0 -3.6735 3.9006 -2.6968 C 0 0 0 0 0 0 -4.6377 3.2498 -3.8865 S 0 0 0 0 0 0 -1.9281 3.3115 0.2525 C 0 0 0 0 0 0 -1.4287 1.8989 0.2524 C 0 0 0 0 0 0 -2.1849 0.7988 0.4676 C 0 0 0 0 0 0 -1.3961 -0.3291 0.3644 N 0 0 0 0 0 0 -1.7567 -1.2643 0.4964 H 0 0 0 0 0 0 -0.0844 -0.0132 0.0798 C 0 0 0 0 0 0 -0.0741 1.4129 0.0038 C 0 0 0 0 0 0 1.1670 2.0308 -0.2804 C 0 0 0 0 0 0 2.3358 1.2674 -0.4808 C 0 0 0 0 0 0 2.2904 -0.1383 -0.4003 C 0 0 0 0 0 0 1.0735 -0.7855 -0.1176 C 0 0 0 0 0 0 -5.6096 6.7567 -4.9900 H 0 0 0 0 0 0 -4.2932 7.9792 -5.4270 H 0 0 0 0 0 0 -3.2536 7.6695 -3.2536 H 0 0 0 0 0 0 -5.6420 5.7585 -2.7491 H 0 0 0 0 0 0 -4.9069 6.7709 -1.5486 H 0 0 0 0 0 0 -2.4279 2.2857 -2.3677 H 0 0 0 0 0 0 -2.9371 3.3166 0.6686 H 0 0 0 0 0 0 -1.3175 3.8871 0.9495 H 0 0 0 0 0 0 -3.2453 0.8181 0.6788 H 0 0 0 0 0 0 1.2199 3.1075 -0.3409 H 0 0 0 0 0 0 3.2717 1.7635 -0.6950 H 0 0 0 0 0 0 3.1885 -0.7188 -0.5534 H 0 0 0 0 0 0 1.0336 -1.8626 -0.0533 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00054337 > 7_R_9_5_12_8 > 5.07318 > 0.000107162 > 1 > 7_R_9_5_12_8 > 7_R_9_5_12_8 > ZINC00054337-195 $$$$ ZINC00054367 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8308 2.9790 0.0292 C 0 0 0 0 0 0 -2.8621 3.5047 -0.8431 C 0 0 0 0 0 0 -1.5578 2.9762 -0.8518 C 0 0 0 0 0 0 -1.1963 1.9178 0.0196 C 0 0 0 0 0 0 -2.1876 1.3815 0.8881 C 0 0 0 0 0 0 -3.4928 1.9184 0.8892 C 0 0 0 0 0 0 -1.9013 0.2772 1.7967 C 0 0 0 0 0 0 -1.6697 -0.6006 2.5138 N 0 0 0 0 0 0 0.1166 1.3526 0.0141 N 0 0 0 0 0 0 1.2817 1.8948 -0.3814 C 0 0 0 0 0 0 1.4044 3.0577 -0.7621 O 0 0 0 0 0 0 2.4777 1.0278 -0.2426 C 0 0 0 0 0 0 3.8081 1.3348 -0.0638 C 0 0 0 0 0 0 4.6457 0.1736 -0.0140 C 0 0 0 0 0 0 3.9446 -0.9946 -0.1598 C 0 0 0 0 0 0 2.2434 -0.7032 -0.3743 S 0 0 0 0 0 0 6.1323 0.2477 0.1865 C 0 0 0 0 0 0 6.6820 1.6624 -0.0696 C 0 0 0 0 0 0 5.8091 2.7469 0.5867 C 0 0 0 0 0 0 4.3637 2.7293 0.0552 C 0 0 0 0 0 0 -4.8321 3.3860 0.0351 H 0 0 0 0 0 0 -3.1170 4.3149 -1.5112 H 0 0 0 0 0 0 -0.8465 3.3977 -1.5469 H 0 0 0 0 0 0 -4.2441 1.5146 1.5536 H 0 0 0 0 0 0 0.2103 0.4306 0.4128 H 0 0 0 0 0 0 4.3205 -2.0078 -0.1608 H 0 0 0 0 0 0 6.3700 -0.0450 1.2098 H 0 0 0 0 0 0 6.6450 -0.4654 -0.4599 H 0 0 0 0 0 0 7.7122 1.7322 0.2809 H 0 0 0 0 0 0 6.7104 1.8446 -1.1449 H 0 0 0 0 0 0 5.7931 2.5737 1.6636 H 0 0 0 0 0 0 6.2462 3.7354 0.4421 H 0 0 0 0 0 0 3.7335 3.3428 0.7003 H 0 0 0 0 0 0 4.3374 3.2059 -0.9255 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00054367 > 28.5262 > 0.000120087 > 1 > ZINC00054367-196 $$$$ ZINC00054550 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6404 1.1448 -0.4585 C 0 0 0 0 0 0 -1.2781 1.8070 -0.3032 C 0 0 0 0 0 0 -0.1357 1.0133 -0.5262 C 0 0 0 0 0 0 1.1306 1.6111 -0.4473 C 0 0 0 0 0 0 1.3038 2.9153 -0.1828 N 0 0 0 0 0 0 0.2226 3.6942 0.0315 C 0 0 0 0 0 0 -1.1104 3.1844 0.0257 C 0 0 0 0 0 0 -2.2908 4.0869 0.3053 C 0 0 0 0 0 0 -2.3738 5.2109 -0.1791 O 0 0 0 0 0 0 -3.1960 3.6530 1.1753 N 0 0 0 0 0 0 0.4721 5.0029 0.2500 N 0 0 0 0 0 0 1.5558 5.8013 0.2280 C 0 0 0 0 0 0 2.7734 5.4146 0.8302 C 0 0 0 0 0 0 3.8837 6.2809 0.8097 C 0 0 0 0 0 0 3.7809 7.5413 0.1932 C 0 0 0 0 0 0 2.5680 7.9364 -0.4009 C 0 0 0 0 0 0 1.4572 7.0702 -0.3810 C 0 0 0 0 0 0 4.8467 8.3750 0.1740 F 0 0 0 0 0 0 2.3894 0.8081 -0.6868 C 0 0 0 0 0 0 -3.0694 0.9107 0.5152 H 0 0 0 0 0 0 -3.3311 1.7872 -1.0056 H 0 0 0 0 0 0 -2.5598 0.2128 -1.0185 H 0 0 0 0 0 0 -0.2234 -0.0354 -0.7703 H 0 0 0 0 0 0 -3.0623 2.7733 1.6443 H 0 0 0 0 0 0 -3.9624 4.2659 1.4036 H 0 0 0 0 0 0 -0.3978 5.5151 0.1484 H 0 0 0 0 0 0 2.8597 4.4484 1.3057 H 0 0 0 0 0 0 4.8144 5.9797 1.2656 H 0 0 0 0 0 0 2.4934 8.9047 -0.8721 H 0 0 0 0 0 0 0.5331 7.3857 -0.8435 H 0 0 0 0 0 0 2.6156 0.7798 -1.7524 H 0 0 0 0 0 0 3.2381 1.2547 -0.1678 H 0 0 0 0 0 0 2.2713 -0.2138 -0.3277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00054550 > -37.3292 > 8.83429e-05 > 1 > ZINC00054550-197 $$$$ ZINC00055651 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.3696 1.9105 6.5458 C 0 0 0 0 0 0 -8.6813 1.8085 6.0405 C 0 0 0 0 0 0 -8.9363 1.0394 4.8896 C 0 0 0 0 0 0 -7.8799 0.3666 4.2478 C 0 0 0 0 0 0 -6.5687 0.4674 4.7532 C 0 0 0 0 0 0 -6.3003 1.2533 5.8992 C 0 0 0 0 0 0 -4.9409 1.3788 6.4639 C 0 0 0 0 0 0 -3.8518 1.5858 5.8050 N 0 0 0 0 0 0 -3.9047 1.8249 4.4682 N 0 0 0 0 0 0 -2.8539 1.9873 3.6565 C 0 0 0 0 0 0 -1.6777 1.9714 4.0243 O 0 0 0 0 0 0 -3.2680 2.1937 2.2212 C 0 0 0 0 0 0 -2.3261 2.4166 1.1656 C 0 0 0 0 0 0 -3.1014 2.5717 0.0578 C 0 0 0 0 0 0 -4.4111 2.4232 0.4449 N 0 0 0 0 0 0 -5.2162 2.4807 -0.1656 H 0 0 0 0 0 0 -4.5267 2.1921 1.7696 N 0 0 0 0 0 0 -2.6187 2.8337 -1.3272 C 0 0 0 0 0 0 -1.1272 3.2375 -1.3158 C 0 0 0 0 0 0 -0.2886 2.4155 -0.3054 C 0 0 0 0 0 0 -0.8202 2.5024 1.1460 C 0 0 0 0 0 0 -10.5409 0.9164 4.2712 Cl 0 0 0 0 0 0 -7.1877 2.5066 7.4289 H 0 0 0 0 0 0 -9.4942 2.3205 6.5345 H 0 0 0 0 0 0 -8.0772 -0.2308 3.3696 H 0 0 0 0 0 0 -5.7728 -0.0723 4.2589 H 0 0 0 0 0 0 -4.8573 1.2989 7.5484 H 0 0 0 0 0 0 -4.8150 1.8763 4.0298 H 0 0 0 0 0 0 -3.2176 3.6101 -1.8039 H 0 0 0 0 0 0 -2.7442 1.9278 -1.9209 H 0 0 0 0 0 0 -1.0543 4.2880 -1.0312 H 0 0 0 0 0 0 -0.7086 3.1639 -2.3198 H 0 0 0 0 0 0 -0.3081 1.3711 -0.6198 H 0 0 0 0 0 0 0.7584 2.7194 -0.3356 H 0 0 0 0 0 0 -0.3641 1.7134 1.7454 H 0 0 0 0 0 0 -0.4952 3.4421 1.5939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00055651 > 46.0085 > 0.000105571 > 1 > ZINC00055651-198 $$$$ ZINC00055848 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.3049 0.7030 4.3940 C 0 0 0 0 0 0 -8.8970 0.8717 4.9267 C 0 0 0 0 0 0 -7.8179 0.2245 4.2923 C 0 0 0 0 0 0 -6.5095 0.3800 4.7892 C 0 0 0 0 0 0 -6.2634 1.1933 5.9200 C 0 0 0 0 0 0 -7.3516 1.8227 6.5611 C 0 0 0 0 0 0 -8.6611 1.6673 6.0658 C 0 0 0 0 0 0 -4.9074 1.3746 6.4765 C 0 0 0 0 0 0 -3.8278 1.6082 5.8105 N 0 0 0 0 0 0 -3.8930 1.8223 4.4701 N 0 0 0 0 0 0 -2.8488 2.0151 3.6561 C 0 0 0 0 0 0 -1.6734 2.0507 4.0259 O 0 0 0 0 0 0 -3.2643 2.1864 2.2163 C 0 0 0 0 0 0 -2.3255 2.4268 1.1613 C 0 0 0 0 0 0 -3.1002 2.5399 0.0480 C 0 0 0 0 0 0 -4.4058 2.3518 0.4315 N 0 0 0 0 0 0 -5.2099 2.3730 -0.1821 H 0 0 0 0 0 0 -4.5194 2.1352 1.7586 N 0 0 0 0 0 0 -2.6202 2.7993 -1.3383 C 0 0 0 0 0 0 -1.1437 3.2547 -1.3261 C 0 0 0 0 0 0 -0.2821 2.4760 -0.3010 C 0 0 0 0 0 0 -0.8233 2.5640 1.1468 C 0 0 0 0 0 0 -10.7841 -0.1568 4.8629 H 0 0 0 0 0 0 -10.9083 1.5876 4.5996 H 0 0 0 0 0 0 -10.2969 0.5460 3.3150 H 0 0 0 0 0 0 -7.9874 -0.3979 3.4252 H 0 0 0 0 0 0 -5.6972 -0.1403 4.3011 H 0 0 0 0 0 0 -7.1857 2.4383 7.4339 H 0 0 0 0 0 0 -9.4822 2.1619 6.5647 H 0 0 0 0 0 0 -4.8181 1.3153 7.5618 H 0 0 0 0 0 0 -4.8073 1.8299 4.0359 H 0 0 0 0 0 0 -3.2434 3.5478 -1.8284 H 0 0 0 0 0 0 -2.7115 1.8814 -1.9198 H 0 0 0 0 0 0 -1.1086 4.3108 -1.0554 H 0 0 0 0 0 0 -0.7180 3.1821 -2.3272 H 0 0 0 0 0 0 -0.2642 1.4273 -0.6010 H 0 0 0 0 0 0 0.7539 2.8153 -0.3307 H 0 0 0 0 0 0 -0.3433 1.7993 1.7587 H 0 0 0 0 0 0 -0.5330 3.5202 1.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00055848 > 46.9992 > 0.000147975 > 1 > ZINC00055848-199 $$$$ ZINC00057822 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.8546 5.9648 -0.0432 C 0 0 0 0 0 0 2.4893 5.3022 -0.0175 C 0 0 0 0 0 0 2.3900 3.8962 0.0030 C 0 0 0 0 0 0 1.1297 3.2664 0.0268 C 0 0 0 0 0 0 -0.0495 4.0382 0.0313 C 0 0 0 0 0 0 0.0519 5.4490 0.0088 C 0 0 0 0 0 0 1.3105 6.0791 -0.0149 C 0 0 0 0 0 0 1.3856 7.8044 -0.0409 Cl 0 0 0 0 0 0 -1.3352 3.3153 0.0566 C 0 0 0 0 0 0 -1.3566 1.9557 0.0730 C 0 0 0 0 0 0 -0.0749 1.1801 0.0567 C 0 0 0 0 0 0 -0.0459 -0.0495 0.0632 O 0 0 0 0 0 0 1.0857 1.8953 0.0425 O 0 0 0 0 0 0 -2.6295 1.2073 0.0391 C 0 0 0 0 0 0 -3.4102 1.1919 -1.1374 C 0 0 0 0 0 0 -4.6187 0.4698 -1.1709 C 0 0 0 0 0 0 -5.0454 -0.2455 -0.0363 C 0 0 0 0 0 0 -4.2627 -0.2419 1.1357 C 0 0 0 0 0 0 -3.0549 0.4820 1.1729 C 0 0 0 0 0 0 -6.2164 -0.9410 -0.0834 O 0 0 0 0 0 0 -2.5986 4.1771 0.0765 C 0 0 0 0 0 0 3.9609 6.5794 -0.9377 H 0 0 0 0 0 0 3.9815 6.6059 0.8298 H 0 0 0 0 0 0 4.6588 5.2288 -0.0415 H 0 0 0 0 0 0 3.2829 3.2876 -0.0002 H 0 0 0 0 0 0 -0.8281 6.0733 0.0087 H 0 0 0 0 0 0 -3.0864 1.7334 -2.0141 H 0 0 0 0 0 0 -5.2177 0.4606 -2.0699 H 0 0 0 0 0 0 -4.5750 -0.7921 2.0107 H 0 0 0 0 0 0 -2.4537 0.4752 2.0705 H 0 0 0 0 0 0 -6.4032 -1.4247 0.7059 H 0 0 0 0 0 0 -2.6557 4.7880 -0.8249 H 0 0 0 0 0 0 -3.5223 3.6040 0.1370 H 0 0 0 0 0 0 -2.5890 4.8386 0.9432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00057822 > 20.5739 > 5.6179e-05 > 1 > ZINC00057822-200 $$$$ ZINC00059434 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1208 9.9490 0.4268 C 0 0 0 0 0 0 0.0608 8.4362 0.3738 C 0 0 0 0 0 0 0.7657 7.6645 1.3206 C 0 0 0 0 0 0 0.7109 6.2577 1.2705 C 0 0 0 0 0 0 -0.0429 5.6079 0.2655 C 0 0 0 0 0 0 -0.7563 6.3878 -0.6681 C 0 0 0 0 0 0 -0.7020 7.7928 -0.6223 C 0 0 0 0 0 0 -1.4971 5.7567 -1.6194 O 0 0 0 0 0 0 -0.1273 4.2134 0.1853 N 0 0 0 0 0 0 0.9507 3.5618 -0.0060 C 0 0 0 0 0 0 1.0636 2.0724 -0.0882 C 0 0 0 0 0 0 2.2354 1.4639 -0.6346 C 0 0 0 0 0 0 2.3486 0.0476 -0.6692 C 0 0 0 0 0 0 1.3000 -0.7649 -0.1885 C 0 0 0 0 0 0 0.1406 -0.1682 0.3317 C 0 0 0 0 0 0 0.0181 1.2291 0.3872 C 0 0 0 0 0 0 -1.1373 1.7214 0.9259 O 0 0 0 0 0 0 1.4070 -2.2796 -0.2244 C 0 0 0 0 0 0 3.7719 -0.7222 -1.2901 Cl 0 0 0 0 0 0 3.3758 2.3238 -1.1888 C 0 0 0 0 0 0 0.9523 10.3142 -0.1764 H 0 0 0 0 0 0 -0.8005 10.3885 0.0430 H 0 0 0 0 0 0 0.2579 10.2989 1.4504 H 0 0 0 0 0 0 1.3476 8.1481 2.0922 H 0 0 0 0 0 0 1.2463 5.6828 2.0118 H 0 0 0 0 0 0 -1.2512 8.3701 -1.3517 H 0 0 0 0 0 0 -1.4633 4.8273 -1.4393 H 0 0 0 0 0 0 1.8861 4.1164 -0.1201 H 0 0 0 0 0 0 -0.6676 -0.7824 0.7025 H 0 0 0 0 0 0 -1.1570 2.6735 0.8920 H 0 0 0 0 0 0 1.5413 -2.6272 -1.2492 H 0 0 0 0 0 0 2.2593 -2.6149 0.3674 H 0 0 0 0 0 0 0.5117 -2.7552 0.1767 H 0 0 0 0 0 0 2.9934 3.0963 -1.8565 H 0 0 0 0 0 0 3.9179 2.8037 -0.3735 H 0 0 0 0 0 0 4.1023 1.7671 -1.7770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00059434 > 7.52736 > 5.5024e-05 > 1 > ZINC00059434-201 $$$$ ZINC00061402 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.5371 4.3596 3.0673 C 0 0 0 0 0 0 -1.1482 4.7877 3.5476 C 0 0 0 0 0 0 -0.3100 4.9642 2.4203 O 0 0 0 0 0 0 0.9996 5.2354 2.5926 C 0 0 0 0 0 0 1.5040 5.3962 3.7091 O 0 0 0 0 0 0 1.7574 5.3082 1.2988 C 0 0 0 0 0 0 3.0413 5.7615 1.2399 C 0 0 0 0 0 0 3.7304 5.8641 0.0549 O 0 0 0 0 0 0 3.0747 5.6987 -1.1393 C 0 0 0 0 0 0 1.8066 5.2428 -1.2096 C 0 0 0 0 0 0 1.0202 4.8462 0.0330 C 0 0 1 0 0 0 0.0741 5.3878 -0.0184 H 0 0 0 0 0 0 0.7536 3.3631 0.0508 C 0 0 0 0 0 0 -0.4496 2.7334 -0.1432 C 0 0 0 0 0 0 -0.3608 1.3133 -0.0633 C 0 0 0 0 0 0 0.9126 0.8756 0.1888 C 0 0 0 0 0 0 2.0312 2.2026 0.3278 S 0 0 0 0 0 0 1.1245 5.1698 -2.5284 C 0 0 0 0 0 0 -0.0543 4.8442 -2.6665 O 0 0 0 0 0 0 1.9052 5.5858 -3.7806 C 0 0 0 0 0 0 3.4215 5.3909 -3.6134 C 0 0 0 0 0 0 3.9353 6.0677 -2.3342 C 0 0 0 0 0 0 3.8194 6.1845 2.3006 N 0 0 0 0 0 0 -2.9759 5.1150 2.4152 H 0 0 0 0 0 0 -2.4846 3.4238 2.5101 H 0 0 0 0 0 0 -3.2110 4.2109 3.9108 H 0 0 0 0 0 0 -0.7296 4.0267 4.2081 H 0 0 0 0 0 0 -1.2094 5.7187 4.1128 H 0 0 0 0 0 0 -1.3811 3.2433 -0.3439 H 0 0 0 0 0 0 -1.2223 0.6747 -0.1954 H 0 0 0 0 0 0 1.2651 -0.1399 0.2969 H 0 0 0 0 0 0 1.5412 5.0102 -4.6320 H 0 0 0 0 0 0 1.6807 6.6325 -3.9851 H 0 0 0 0 0 0 3.6440 4.3231 -3.5746 H 0 0 0 0 0 0 3.9493 5.7829 -4.4832 H 0 0 0 0 0 0 4.9707 5.7834 -2.1419 H 0 0 0 0 0 0 3.9186 7.1526 -2.4453 H 0 0 0 0 0 0 3.4810 6.0461 3.2480 H 0 0 0 0 0 0 4.8123 6.3330 2.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 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 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 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00061402 > 11_R_13_6_10_12 > 29.8815 > 7.78572e-05 > 1 > 11_R_13_6_10_12 > 11_R_13_6_10_12 > ZINC00061402-202 $$$$ ZINC00061403 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.5517 3.9351 6.8287 C 0 0 0 0 0 0 -4.5983 4.1334 5.7296 C 0 0 0 0 0 0 -4.0790 3.6354 4.5102 O 0 0 0 0 0 0 -4.8616 3.5952 3.4130 C 0 0 0 0 0 0 -6.0174 4.0325 3.4040 O 0 0 0 0 0 0 -4.1830 2.9623 2.2330 C 0 0 0 0 0 0 -4.7185 3.0141 0.9809 C 0 0 0 0 0 0 -4.0881 2.4689 -0.1123 O 0 0 0 0 0 0 -2.8045 1.9949 -0.0056 C 0 0 0 0 0 0 -2.1694 1.8951 1.1813 C 0 0 0 0 0 0 -2.8474 2.2511 2.4971 C 0 0 2 0 0 0 -2.1888 2.9629 2.9978 H 0 0 0 0 0 0 -3.0174 1.0282 3.3611 C 0 0 0 0 0 0 -2.3227 0.7153 4.5018 C 0 0 0 0 0 0 -2.7255 -0.5213 5.0844 C 0 0 0 0 0 0 -3.7229 -1.1396 4.3778 C 0 0 0 0 0 0 -4.1845 -0.2150 2.9765 S 0 0 0 0 0 0 -0.7440 1.4816 1.2152 C 0 0 0 0 0 0 -0.0328 1.5658 2.2164 O 0 0 0 0 0 0 -0.1238 0.9369 -0.0741 C 0 0 0 0 0 0 -0.6573 1.6838 -1.3076 C 0 0 0 0 0 0 -2.1934 1.6630 -1.3572 C 0 0 0 0 0 0 -5.9132 3.6051 0.6159 N 0 0 0 0 0 0 -3.9186 4.3052 7.7858 H 0 0 0 0 0 0 -3.3081 2.8790 6.9478 H 0 0 0 0 0 0 -2.6304 4.4681 6.5928 H 0 0 0 0 0 0 -4.8447 5.1907 5.6225 H 0 0 0 0 0 0 -5.5169 3.6041 5.9876 H 0 0 0 0 0 0 -1.5413 1.3277 4.9292 H 0 0 0 0 0 0 -2.2722 -0.9070 5.9863 H 0 0 0 0 0 0 -4.2124 -2.0795 4.5884 H 0 0 0 0 0 0 -0.3560 -0.1259 -0.1425 H 0 0 0 0 0 0 0.9612 1.0253 -0.0146 H 0 0 0 0 0 0 -0.3085 2.7176 -1.2789 H 0 0 0 0 0 0 -0.2472 1.2479 -2.2189 H 0 0 0 0 0 0 -2.5602 2.3633 -2.1089 H 0 0 0 0 0 0 -2.5457 0.6730 -1.6494 H 0 0 0 0 0 0 -6.3220 3.4488 -0.2932 H 0 0 0 0 0 0 -6.5423 3.9376 1.3404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 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 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 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00061403 > 11_S_13_6_10_12 > 29.51 > 0.000103043 > 1 > 11_S_13_6_10_12 > 11_S_13_6_10_12 > ZINC00061403-203 $$$$ ZINC00061998 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0279 2.5727 -3.8989 C 0 0 0 0 0 0 -2.2439 4.0084 -4.2316 C 0 0 0 0 0 0 -2.6923 4.6742 -5.3365 C 0 0 0 0 0 0 -2.6577 6.0583 -5.0053 C 0 0 0 0 0 0 -2.1800 6.1485 -3.7259 C 0 0 0 0 0 0 -1.9436 4.8930 -3.2456 O 0 0 0 0 0 0 -1.9269 7.2717 -2.8182 C 0 0 0 0 0 0 -1.2268 7.3374 -1.7499 N 0 0 0 0 0 0 -0.4601 6.2678 -1.3415 C 0 0 0 0 0 0 -0.6580 5.3408 -0.3281 C 0 0 0 0 0 0 0.3881 4.3523 -0.2755 C 0 0 0 0 0 0 1.3737 4.5763 -1.2031 C 0 0 0 0 0 0 1.0515 5.9773 -2.1716 S 0 0 0 0 0 0 2.6056 3.7545 -1.3882 C 0 0 0 0 0 0 2.8837 2.8721 -0.1610 C 0 0 0 0 0 0 1.5960 2.1869 0.3317 C 0 0 0 0 0 0 0.4851 3.1966 0.6935 C 0 0 0 0 0 0 -1.8435 5.3441 0.5958 C 0 0 0 0 0 0 -2.2915 4.3485 1.1553 O 0 0 0 0 0 0 -2.3570 6.5407 0.8431 N 0 0 0 0 0 0 -1.0969 2.4419 -3.3460 H 0 0 0 0 0 0 -2.8415 2.1948 -3.2799 H 0 0 0 0 0 0 -1.9743 1.9648 -4.8018 H 0 0 0 0 0 0 -3.0062 4.2220 -6.2662 H 0 0 0 0 0 0 -2.9422 6.8916 -5.6306 H 0 0 0 0 0 0 -2.4341 8.1887 -3.1281 H 0 0 0 0 0 0 3.4628 4.3979 -1.5890 H 0 0 0 0 0 0 2.4779 3.1249 -2.2693 H 0 0 0 0 0 0 3.6542 2.1357 -0.3911 H 0 0 0 0 0 0 3.2781 3.4930 0.6446 H 0 0 0 0 0 0 1.2304 1.5391 -0.4661 H 0 0 0 0 0 0 1.8017 1.5362 1.1821 H 0 0 0 0 0 0 0.6703 3.5874 1.6944 H 0 0 0 0 0 0 -0.4605 2.6575 0.7515 H 0 0 0 0 0 0 -1.9697 7.3120 0.3155 H 0 0 0 0 0 0 -3.1369 6.6301 1.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00061998 > 5.75192 > 9.67841e-05 > 1 > ZINC00061998-204 $$$$ ZINC00061999 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.0508 11.5561 -2.1692 C 0 0 0 0 0 0 -3.3159 10.5127 -2.9378 C 0 0 0 0 0 0 -2.8302 10.4435 -4.2130 C 0 0 0 0 0 0 -2.2214 9.1633 -4.3372 C 0 0 0 0 0 0 -2.3764 8.5372 -3.1309 C 0 0 0 0 0 0 -3.0454 9.3586 -2.2682 O 0 0 0 0 0 0 -1.9915 7.2384 -2.6017 C 0 0 0 0 0 0 -2.2429 6.8316 -1.4226 N 0 0 0 0 0 0 -1.8406 5.5710 -1.0235 C 0 0 0 0 0 0 -1.2951 5.1678 0.1885 C 0 0 0 0 0 0 -1.0288 3.7531 0.2363 C 0 0 0 0 0 0 -1.3891 3.1044 -0.9165 C 0 0 0 0 0 0 -2.0633 4.1885 -2.0865 S 0 0 0 0 0 0 -1.2435 1.6424 -1.1828 C 0 0 0 0 0 0 -0.2828 0.9763 -0.1842 C 0 0 0 0 0 0 -0.5454 1.4648 1.2523 C 0 0 0 0 0 0 -0.4084 2.9963 1.3874 C 0 0 0 0 0 0 -0.9746 6.0978 1.3287 C 0 0 0 0 0 0 -0.1382 5.8629 2.1953 O 0 0 0 0 0 0 -1.7106 7.1981 1.3889 N 0 0 0 0 0 0 -3.4670 11.8841 -1.3092 H 0 0 0 0 0 0 -4.2571 12.4274 -2.7908 H 0 0 0 0 0 0 -5.0019 11.1679 -1.8044 H 0 0 0 0 0 0 -2.9037 11.2175 -4.9635 H 0 0 0 0 0 0 -1.7287 8.7481 -5.2040 H 0 0 0 0 0 0 -1.4391 6.6077 -3.3041 H 0 0 0 0 0 0 -0.8971 1.4761 -2.2033 H 0 0 0 0 0 0 -2.2255 1.1739 -1.1095 H 0 0 0 0 0 0 -0.3623 -0.1092 -0.2486 H 0 0 0 0 0 0 0.7439 1.2284 -0.4535 H 0 0 0 0 0 0 -1.5603 1.1781 1.5308 H 0 0 0 0 0 0 0.1180 0.9665 1.9597 H 0 0 0 0 0 0 0.6498 3.2530 1.4499 H 0 0 0 0 0 0 -0.8472 3.3072 2.3361 H 0 0 0 0 0 0 -2.3281 7.3647 0.6026 H 0 0 0 0 0 0 -1.5611 7.8627 2.1264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00061999 > 1.46267 > 0.00011344 > 1 > ZINC00061999-205 $$$$ ZINC00062228 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.6633 -1.8674 3.3766 C 0 0 0 0 0 0 -0.1319 -1.4388 2.2861 O 0 0 0 0 0 0 -1.2971 -0.8092 2.5159 C 0 0 0 0 0 0 -1.7315 -0.6079 3.6549 O 0 0 0 0 0 0 -1.9906 -0.3819 1.2555 C 0 0 0 0 0 0 -3.2934 0.0174 1.2560 C 0 0 0 0 0 0 -3.9534 0.3741 0.1051 O 0 0 0 0 0 0 -3.3691 0.1637 -1.1180 C 0 0 0 0 0 0 -2.0784 -0.2096 -1.2475 C 0 0 0 0 0 0 -1.1652 -0.4082 -0.0412 C 0 0 1 0 0 0 -0.7484 -1.4111 -0.1470 H 0 0 0 0 0 0 -0.0297 0.6189 -0.0180 C 0 0 0 0 0 0 -0.3290 1.9964 0.0847 C 0 0 0 0 0 0 0.7057 2.9515 0.1020 C 0 0 0 0 0 0 2.0480 2.5358 0.0167 C 0 0 0 0 0 0 2.3528 1.1646 -0.0827 C 0 0 0 0 0 0 1.3210 0.2073 -0.0990 C 0 0 0 0 0 0 1.6397 -1.1064 -0.1807 F 0 0 0 0 0 0 -1.5280 -0.4783 -2.6021 C 0 0 0 0 0 0 -0.3686 -0.8307 -2.8076 O 0 0 0 0 0 0 -2.4639 -0.3526 -3.8091 C 0 0 0 0 0 0 -3.5666 0.6925 -3.5753 C 0 0 0 0 0 0 -4.3263 0.4187 -2.2692 C 0 0 0 0 0 0 -4.1305 0.1099 2.3515 N 0 0 0 0 0 0 0.1222 -2.5855 3.9940 H 0 0 0 0 0 0 1.5692 -2.3477 3.0074 H 0 0 0 0 0 0 0.9553 -1.0212 3.9998 H 0 0 0 0 0 0 -1.3568 2.3240 0.1514 H 0 0 0 0 0 0 0.4692 4.0031 0.1800 H 0 0 0 0 0 0 2.8438 3.2661 0.0280 H 0 0 0 0 0 0 3.3801 0.8389 -0.1473 H 0 0 0 0 0 0 -1.8749 -0.0920 -4.6888 H 0 0 0 0 0 0 -2.9045 -1.3311 -3.9995 H 0 0 0 0 0 0 -3.1172 1.6863 -3.5348 H 0 0 0 0 0 0 -4.2594 0.7033 -4.4172 H 0 0 0 0 0 0 -4.9795 1.2575 -2.0251 H 0 0 0 0 0 0 -4.9649 -0.4585 -2.3804 H 0 0 0 0 0 0 -3.7526 -0.0203 3.2853 H 0 0 0 0 0 0 -5.0466 0.5292 2.2918 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 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 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 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 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 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00062228 > 10_R_12_5_9_11 > 31.5542 > 7.63881e-05 > 1 > 10_R_12_5_9_11 > 10_R_12_5_9_11 > ZINC00062228-206 $$$$ ZINC00062229 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4451 -2.1267 4.9318 C 0 0 0 0 0 0 2.0169 -2.4043 3.6643 O 0 0 0 0 0 0 1.2470 -2.3014 2.5583 C 0 0 0 0 0 0 0.0554 -1.9938 2.6138 O 0 0 0 0 0 0 1.9663 -2.5933 1.2738 C 0 0 0 0 0 0 3.1445 -3.2776 1.1867 C 0 0 0 0 0 0 3.7386 -3.5593 -0.0199 O 0 0 0 0 0 0 3.0802 -3.3036 -1.1956 C 0 0 0 0 0 0 1.9123 -2.6287 -1.2361 C 0 0 0 0 0 0 1.2582 -2.0626 0.0196 C 0 0 2 0 0 0 0.2394 -2.4541 0.0376 H 0 0 0 0 0 0 1.2122 -0.5328 -0.0103 C 0 0 0 0 0 0 2.4164 0.2076 -0.0236 C 0 0 0 0 0 0 2.3874 1.6153 -0.0531 C 0 0 0 0 0 0 1.1535 2.2929 -0.0694 C 0 0 0 0 0 0 -0.0493 1.5607 -0.0551 C 0 0 0 0 0 0 -0.0241 0.1536 -0.0252 C 0 0 0 0 0 0 -1.1938 -0.5276 -0.0080 F 0 0 0 0 0 0 1.2107 -2.4625 -2.5347 C 0 0 0 0 0 0 0.0764 -2.0026 -2.6435 O 0 0 0 0 0 0 1.9440 -2.8838 -3.8115 C 0 0 0 0 0 0 2.8241 -4.1211 -3.5729 C 0 0 0 0 0 0 3.7899 -3.9027 -2.3984 C 0 0 0 0 0 0 3.8944 -3.8036 2.2216 N 0 0 0 0 0 0 1.0720 -1.1024 4.9730 H 0 0 0 0 0 0 0.6178 -2.8061 5.1417 H 0 0 0 0 0 0 2.1938 -2.2486 5.7141 H 0 0 0 0 0 0 3.3675 -0.3051 -0.0101 H 0 0 0 0 0 0 3.3116 2.1752 -0.0633 H 0 0 0 0 0 0 1.1271 3.3725 -0.0928 H 0 0 0 0 0 0 -0.9996 2.0731 -0.0671 H 0 0 0 0 0 0 1.2112 -3.0836 -4.5937 H 0 0 0 0 0 0 2.5512 -2.0441 -4.1492 H 0 0 0 0 0 0 2.1850 -4.9808 -3.3641 H 0 0 0 0 0 0 3.3820 -4.3668 -4.4769 H 0 0 0 0 0 0 4.5898 -3.2217 -2.6916 H 0 0 0 0 0 0 4.2635 -4.8438 -2.1154 H 0 0 0 0 0 0 3.6654 -3.5786 3.1821 H 0 0 0 0 0 0 4.8061 -4.2066 2.0602 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 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 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 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 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 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00062229 > 10_S_12_5_9_11 > 32.6654 > 6.06093e-05 > 1 > 10_S_12_5_9_11 > 10_S_12_5_9_11 > ZINC00062229-207 $$$$ ZINC00062230 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1317 2.6529 -4.8972 C 0 0 0 0 0 0 -1.7099 2.3051 -3.6505 O 0 0 0 0 0 0 -1.2691 2.9146 -2.5276 C 0 0 0 0 0 0 -0.3974 3.7869 -2.5487 O 0 0 0 0 0 0 -1.9326 2.4415 -1.2681 C 0 0 0 0 0 0 -3.1313 1.7902 -1.2196 C 0 0 0 0 0 0 -3.7159 1.4248 -0.0297 O 0 0 0 0 0 0 -3.1967 1.8645 1.1623 C 0 0 0 0 0 0 -2.0171 2.5155 1.2368 C 0 0 0 0 0 0 -1.1507 2.7615 0.0104 C 0 0 1 0 0 0 -0.9197 3.8285 -0.0037 H 0 0 0 0 0 0 0.1290 1.9718 0.0900 C 0 0 0 0 0 0 1.4028 2.4660 0.2090 C 0 0 0 0 0 0 2.3981 1.4473 0.2620 C 0 0 0 0 0 0 1.8702 0.1856 0.1835 C 0 0 0 0 0 0 0.1350 0.2241 0.0443 S 0 0 0 0 0 0 -1.5603 3.0578 2.5408 C 0 0 0 0 0 0 -0.6070 3.8260 2.6646 O 0 0 0 0 0 0 -2.3294 2.6449 3.7988 C 0 0 0 0 0 0 -3.8366 2.5257 3.5183 C 0 0 0 0 0 0 -4.1168 1.5813 2.3384 C 0 0 0 0 0 0 -3.9389 1.4294 -2.2816 N 0 0 0 0 0 0 -1.2843 3.7110 -5.1143 H 0 0 0 0 0 0 -0.0599 2.4493 -4.8975 H 0 0 0 0 0 0 -1.5896 2.0708 -5.6965 H 0 0 0 0 0 0 1.6485 3.5173 0.2618 H 0 0 0 0 0 0 3.4499 1.6765 0.3559 H 0 0 0 0 0 0 2.3897 -0.7614 0.2005 H 0 0 0 0 0 0 -2.1449 3.3756 4.5865 H 0 0 0 0 0 0 -1.9300 1.6919 4.1454 H 0 0 0 0 0 0 -4.2384 3.5156 3.2950 H 0 0 0 0 0 0 -4.3594 2.1774 4.4094 H 0 0 0 0 0 0 -5.1569 1.6659 2.0209 H 0 0 0 0 0 0 -3.9622 0.5453 2.6424 H 0 0 0 0 0 0 -3.5638 1.4653 -3.2215 H 0 0 0 0 0 0 -4.7149 0.7990 -2.1412 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 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 21 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 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 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 18 2 0 0 0 17 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 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 > ZINC00062230 > 10_R_12_5_9_11 > 29.9803 > 6.48261e-05 > 1 > 10_R_12_5_9_11 > 10_R_12_5_9_11 > ZINC00062230-208 $$$$ ZINC00062231 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.7510 4.5531 4.4126 C 0 0 0 0 0 0 -6.0670 3.9015 3.3557 O 0 0 0 0 0 0 -4.7402 3.6720 3.4731 C 0 0 0 0 0 0 -4.0922 4.0344 4.4579 O 0 0 0 0 0 0 -4.1341 2.9482 2.3073 C 0 0 0 0 0 0 -4.6937 2.8723 1.0645 C 0 0 0 0 0 0 -4.0662 2.2366 0.0190 O 0 0 0 0 0 0 -2.7677 1.8100 0.1450 C 0 0 0 0 0 0 -2.1140 1.8338 1.3252 C 0 0 0 0 0 0 -2.7870 2.2847 2.6133 C 0 0 2 0 0 0 -2.1402 3.0434 3.0582 H 0 0 0 0 0 0 -2.9412 1.1325 3.5703 C 0 0 0 0 0 0 -2.3252 0.9752 4.7855 C 0 0 0 0 0 0 -2.6853 -0.2355 5.4456 C 0 0 0 0 0 0 -3.5729 -0.9892 4.7239 C 0 0 0 0 0 0 -3.9837 -0.2251 3.2142 S 0 0 0 0 0 0 -0.6789 1.4581 1.3759 C 0 0 0 0 0 0 0.0396 1.6376 2.3587 O 0 0 0 0 0 0 -0.0589 0.8231 0.1282 C 0 0 0 0 0 0 -0.6307 1.4434 -1.1574 C 0 0 0 0 0 0 -2.1661 1.3746 -1.1810 C 0 0 0 0 0 0 -5.8968 3.4093 0.6468 N 0 0 0 0 0 0 -6.6696 3.9810 5.3378 H 0 0 0 0 0 0 -6.3422 5.5499 4.5834 H 0 0 0 0 0 0 -7.8077 4.6550 4.1666 H 0 0 0 0 0 0 -1.6316 1.6839 5.2159 H 0 0 0 0 0 0 -2.2832 -0.5042 6.4119 H 0 0 0 0 0 0 -4.0087 -1.9432 4.9825 H 0 0 0 0 0 0 -0.2583 -0.2480 0.1556 H 0 0 0 0 0 0 1.0235 0.9490 0.1633 H 0 0 0 0 0 0 -0.3125 2.4852 -1.2244 H 0 0 0 0 0 0 -0.2196 0.9410 -2.0334 H 0 0 0 0 0 0 -2.5633 1.9937 -1.9865 H 0 0 0 0 0 0 -2.4927 0.3526 -1.3772 H 0 0 0 0 0 0 -6.5542 3.7457 1.3397 H 0 0 0 0 0 0 -6.2927 3.1433 -0.2429 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 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 21 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 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 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 18 2 0 0 0 17 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 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 > ZINC00062231 > 10_S_12_5_9_11 > 29.9803 > 0.000106113 > 1 > 10_S_12_5_9_11 > 10_S_12_5_9_11 > ZINC00062231-209 $$$$ ZINC00063026 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.5329 -0.1961 -5.2640 C 0 0 0 0 0 0 -0.3463 1.2826 -4.8626 C 0 0 0 0 0 0 -1.4516 2.1192 -5.5301 C 0 0 0 0 0 0 1.0267 1.8272 -5.3108 C 0 0 0 0 0 0 -0.5619 1.4813 -3.4585 O 0 0 0 0 0 0 0.1918 0.9240 -2.4844 C 0 0 0 0 0 0 1.1533 0.1772 -2.6504 O 0 0 0 0 0 0 -0.3080 1.3408 -1.2698 N 0 0 0 0 0 0 0.2719 0.9352 0.0015 C 0 0 0 0 0 0 -0.5535 1.4767 1.1761 C 0 0 0 0 0 0 0.0303 1.0829 2.4973 C 0 0 0 0 0 0 -0.3575 0.0205 3.2738 C 0 0 0 0 0 0 0.4237 -0.0104 4.4176 N 0 0 0 0 0 0 0.3273 -0.7060 5.1418 H 0 0 0 0 0 0 1.3366 1.0236 4.4141 C 0 0 0 0 0 0 1.1058 1.7328 3.1992 C 0 0 0 0 0 0 1.9249 2.8568 2.9415 C 0 0 0 0 0 0 2.9251 3.2566 3.8524 C 0 0 0 0 0 0 3.1284 2.5369 5.0459 C 0 0 0 0 0 0 2.3300 1.4131 5.3295 C 0 0 0 0 0 0 -1.4946 -0.5811 -4.9240 H 0 0 0 0 0 0 -0.4928 -0.3182 -6.3467 H 0 0 0 0 0 0 0.2437 -0.8359 -4.8443 H 0 0 0 0 0 0 -1.3698 3.1726 -5.2596 H 0 0 0 0 0 0 -1.3999 2.0543 -6.6174 H 0 0 0 0 0 0 -2.4431 1.7804 -5.2274 H 0 0 0 0 0 0 1.8525 1.2513 -4.8925 H 0 0 0 0 0 0 1.1308 1.7881 -6.3954 H 0 0 0 0 0 0 1.1614 2.8646 -5.0037 H 0 0 0 0 0 0 -1.1034 1.9577 -1.3034 H 0 0 0 0 0 0 0.3217 -0.1545 0.0462 H 0 0 0 0 0 0 1.2990 1.3007 0.0586 H 0 0 0 0 0 0 -0.6114 2.5642 1.1137 H 0 0 0 0 0 0 -1.5800 1.1155 1.1016 H 0 0 0 0 0 0 -1.1290 -0.7172 3.0982 H 0 0 0 0 0 0 1.7780 3.4123 2.0280 H 0 0 0 0 0 0 3.5398 4.1186 3.6329 H 0 0 0 0 0 0 3.8969 2.8468 5.7404 H 0 0 0 0 0 0 2.4827 0.8569 6.2414 H 0 0 0 0 0 0 1 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 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 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 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 39 1 0 0 0 M END > ZINC00063026 > -9.38468 > 0.000103726 > 1 > ZINC00063026-210 $$$$ ZINC00063604 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.5104 2.0847 -0.8588 C 0 0 0 0 0 0 -2.4239 1.0168 -0.7103 C 0 0 0 0 0 0 -1.1791 1.6551 -0.4822 O 0 0 0 0 0 0 -0.0518 0.9183 -0.4201 C 0 0 0 0 0 0 -0.0579 -0.3108 -0.5092 O 0 0 0 0 0 0 1.1746 1.7553 -0.2370 C 0 0 0 0 0 0 2.3956 1.2289 0.0257 C 0 0 0 0 0 0 3.4847 2.0845 0.2241 N 0 0 0 0 0 0 3.4520 3.4376 0.2899 C 0 0 0 0 0 0 4.7998 4.3510 0.5601 S 0 0 0 0 0 0 2.2095 3.9714 0.2043 N 0 0 0 0 0 0 1.0287 3.2792 -0.3299 C 0 0 1 0 0 0 0.2004 3.5718 0.3163 H 0 0 0 0 0 0 0.7356 3.7584 -1.7486 C 0 0 0 0 0 0 1.6911 3.5992 -2.7767 C 0 0 0 0 0 0 1.4097 4.0432 -4.0829 C 0 0 0 0 0 0 0.1738 4.6504 -4.3711 C 0 0 0 0 0 0 -0.7829 4.8154 -3.3503 C 0 0 0 0 0 0 -0.5008 4.3719 -2.0435 C 0 0 0 0 0 0 -0.0869 5.0750 -5.6397 O 0 0 0 0 0 0 2.7734 -0.2409 0.1508 C 0 0 0 0 0 0 -3.2973 2.7441 -1.7005 H 0 0 0 0 0 0 -4.4832 1.6248 -1.0328 H 0 0 0 0 0 0 -3.5852 2.6967 0.0402 H 0 0 0 0 0 0 -2.3713 0.4085 -1.6148 H 0 0 0 0 0 0 -2.6557 0.3504 0.1218 H 0 0 0 0 0 0 4.3904 1.6568 0.3532 H 0 0 0 0 0 0 2.1508 4.9747 0.3008 H 0 0 0 0 0 0 2.6449 3.1359 -2.5697 H 0 0 0 0 0 0 2.1444 3.9188 -4.8653 H 0 0 0 0 0 0 -1.7356 5.2797 -3.5573 H 0 0 0 0 0 0 -1.2426 4.4990 -1.2685 H 0 0 0 0 0 0 -0.9291 5.4898 -5.7391 H 0 0 0 0 0 0 2.5728 -0.7652 -0.7844 H 0 0 0 0 0 0 3.8288 -0.3790 0.3880 H 0 0 0 0 0 0 2.1918 -0.7180 0.9405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00063604 > 12_S_11_6_14_13 > 15.2984 > 0.000109026 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00063604-211 $$$$ ZINC00063606 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1215 0.2249 1.7055 C 0 0 0 0 0 0 -0.1082 1.6658 1.2428 C 0 0 0 0 0 0 1.1462 2.2696 0.9762 O 0 0 0 0 0 0 1.1933 3.5064 0.4429 C 0 0 0 0 0 0 0.1800 4.1703 0.2164 O 0 0 0 0 0 0 2.5910 3.9595 0.1612 C 0 0 0 0 0 0 2.8969 5.2299 -0.1985 C 0 0 0 0 0 0 4.2348 5.5817 -0.4084 N 0 0 0 0 0 0 5.3219 4.8016 -0.1945 C 0 0 0 0 0 0 6.8637 5.3268 -0.4609 S 0 0 0 0 0 0 5.0418 3.5879 0.3391 N 0 0 0 0 0 0 3.7247 2.9371 0.3083 C 0 0 2 0 0 0 3.6126 2.4563 1.2808 H 0 0 0 0 0 0 3.6941 1.8626 -0.7748 C 0 0 0 0 0 0 3.9385 2.1904 -2.1270 C 0 0 0 0 0 0 3.9072 1.1913 -3.1191 C 0 0 0 0 0 0 3.6307 -0.1437 -2.7644 C 0 0 0 0 0 0 3.3883 -0.4766 -1.4192 C 0 0 0 0 0 0 3.4224 0.5221 -0.4273 C 0 0 0 0 0 0 3.5957 -1.1199 -3.7147 O 0 0 0 0 0 0 1.9426 6.3971 -0.4120 C 0 0 0 0 0 0 0.6295 -0.3564 0.9354 H 0 0 0 0 0 0 0.7306 0.1944 2.6091 H 0 0 0 0 0 0 -0.8263 -0.2672 1.9236 H 0 0 0 0 0 0 -0.7262 1.6750 0.3435 H 0 0 0 0 0 0 -0.6356 2.2334 2.0108 H 0 0 0 0 0 0 4.4197 6.5186 -0.7370 H 0 0 0 0 0 0 5.8367 3.0064 0.5619 H 0 0 0 0 0 0 4.1517 3.2112 -2.4098 H 0 0 0 0 0 0 4.0972 1.4621 -4.1472 H 0 0 0 0 0 0 3.1768 -1.5010 -1.1487 H 0 0 0 0 0 0 3.2315 0.2528 0.6012 H 0 0 0 0 0 0 3.7898 -0.8088 -4.5851 H 0 0 0 0 0 0 1.3685 6.5905 0.4950 H 0 0 0 0 0 0 2.4651 7.3175 -0.6749 H 0 0 0 0 0 0 1.2418 6.1723 -1.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00063606 > 12_R_11_6_14_13 > 14.8514 > 0.000120267 > 1 > 12_R_11_6_14_13 > 12_R_11_6_14_13 > ZINC00063606-212 $$$$ ZINC00063861 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2903 1.6481 0.0435 C 0 0 0 0 0 0 -1.3258 3.0551 0.0497 C 0 0 0 0 0 0 -0.1262 3.8025 0.0190 C 0 0 0 0 0 0 1.1047 3.1122 -0.0178 C 0 0 0 0 0 0 1.1565 1.6987 -0.0244 C 0 0 0 0 0 0 -0.0560 0.9730 0.0067 C 0 0 0 0 0 0 2.4539 0.9936 -0.0632 N 0 3 0 0 0 0 2.4458 -0.2336 -0.0675 O 0 0 0 0 0 0 3.4798 1.6661 -0.0892 O 0 5 0 0 0 0 -0.1075 5.2763 0.0239 C 0 0 0 0 0 0 -1.1799 6.0929 0.0557 C 0 0 0 0 0 0 -1.0009 7.5341 0.0563 C 0 0 0 0 0 0 0.0793 8.1203 0.0307 O 0 0 0 0 0 0 -2.1737 8.1799 0.0912 N 0 0 0 0 0 0 -2.3292 9.6304 0.0963 C 0 0 0 0 0 0 -2.2460 10.1784 1.5357 C 0 0 0 0 0 0 -2.4844 11.6965 1.5747 C 0 0 0 0 0 0 -3.8236 12.0703 0.9200 C 0 0 0 0 0 0 -3.9055 11.5304 -0.5166 C 0 0 0 0 0 0 -3.6723 10.0113 -0.5561 C 0 0 0 0 0 0 -2.2122 1.0847 0.0671 H 0 0 0 0 0 0 -2.2880 3.5424 0.0783 H 0 0 0 0 0 0 2.0280 3.6737 -0.0415 H 0 0 0 0 0 0 -0.0404 -0.1077 0.0023 H 0 0 0 0 0 0 0.8762 5.7283 -0.0009 H 0 0 0 0 0 0 -2.1764 5.6833 0.0809 H 0 0 0 0 0 0 -3.0144 7.6272 0.1127 H 0 0 0 0 0 0 -1.5263 10.0776 -0.4952 H 0 0 0 0 0 0 -2.9816 9.6804 2.1687 H 0 0 0 0 0 0 -1.2677 9.9538 1.9640 H 0 0 0 0 0 0 -1.6693 12.2053 1.0578 H 0 0 0 0 0 0 -2.4614 12.0499 2.6062 H 0 0 0 0 0 0 -3.9469 13.1541 0.9182 H 0 0 0 0 0 0 -4.6471 11.6684 1.5122 H 0 0 0 0 0 0 -3.1608 12.0303 -1.1379 H 0 0 0 0 0 0 -4.8775 11.7697 -0.9494 H 0 0 0 0 0 0 -3.6964 9.6669 -1.5910 H 0 0 0 0 0 0 -4.4940 9.5107 -0.0421 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 10 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 8 2 0 0 0 7 9 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 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 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 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00063861 > 2.4635 > 0.000116216 > 1 > ZINC00063861-213 $$$$ ZINC00066327 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.7341 8.4900 4.9047 C 0 0 0 0 0 0 6.5138 7.7517 3.9936 C 0 0 0 0 0 0 5.8972 6.8401 3.1146 C 0 0 0 0 0 0 4.4975 6.6648 3.1435 C 0 0 0 0 0 0 3.7193 7.4046 4.0588 C 0 0 0 0 0 0 4.3371 8.3158 4.9374 C 0 0 0 0 0 0 3.8336 5.6803 2.2018 C 0 0 0 0 0 0 3.7272 4.2813 2.8223 C 0 0 0 0 0 0 3.0842 3.3478 1.8987 N 0 0 0 0 0 0 2.7979 2.0485 2.1652 C 0 0 0 0 0 0 3.2185 1.2790 3.5911 S 0 0 0 0 0 0 2.2466 1.4463 1.0629 N 0 0 0 0 0 0 1.3165 2.1412 0.1474 C 0 0 0 0 0 0 -0.1149 1.5961 0.3095 C 0 0 0 0 0 0 -0.1608 0.0728 0.1284 C 0 0 0 0 0 0 0.8537 -0.6098 1.0560 C 0 0 0 0 0 0 2.2582 -0.0138 0.8536 C 0 0 0 0 0 0 -1.4626 -0.3847 0.4175 O 0 0 0 0 0 0 6.2077 9.1881 5.5799 H 0 0 0 0 0 0 7.5859 7.8833 3.9705 H 0 0 0 0 0 0 6.5045 6.2754 2.4219 H 0 0 0 0 0 0 2.6471 7.2751 4.0943 H 0 0 0 0 0 0 3.7391 8.8801 5.6383 H 0 0 0 0 0 0 4.4043 5.6409 1.2729 H 0 0 0 0 0 0 2.8429 6.0554 1.9410 H 0 0 0 0 0 0 3.1541 4.3317 3.7499 H 0 0 0 0 0 0 4.7218 3.9130 3.0799 H 0 0 0 0 0 0 2.8437 3.6805 0.9795 H 0 0 0 0 0 0 1.6563 1.9785 -0.8761 H 0 0 0 0 0 0 1.2853 3.2211 0.2878 H 0 0 0 0 0 0 -0.7819 2.0767 -0.4072 H 0 0 0 0 0 0 -0.4893 1.8587 1.3005 H 0 0 0 0 0 0 0.0716 -0.1745 -0.9089 H 0 0 0 0 0 0 0.5556 -0.4805 2.0982 H 0 0 0 0 0 0 0.8784 -1.6841 0.8709 H 0 0 0 0 0 0 2.9811 -0.5279 1.4873 H 0 0 0 0 0 0 2.5885 -0.2054 -0.1677 H 0 0 0 0 0 0 -1.4945 -1.3222 0.2978 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 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 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 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 18 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC00066327 > 18.4916 > 0.000121657 > 1 > ZINC00066327-214 $$$$ ZINC00067440 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -8.8857 2.5163 0.9227 C 0 0 0 0 0 0 -8.1006 1.3722 1.4761 C 0 0 0 0 0 0 -6.7679 1.0410 1.4905 C 0 0 0 0 0 0 -6.6809 -0.1919 2.2034 C 0 0 0 0 0 0 -7.9575 -0.5243 2.5550 C 0 0 0 0 0 0 -8.8332 0.4175 2.1175 O 0 0 0 0 0 0 -5.7073 1.8776 0.8828 C 0 0 0 0 0 0 -5.8664 3.0769 0.6565 O 0 0 0 0 0 0 -4.5906 1.2152 0.5534 N 0 0 0 0 0 0 -3.4930 1.7706 -0.0232 N 0 0 0 0 0 0 -2.4920 1.0208 -0.3382 C 0 0 0 0 0 0 -2.4492 -0.4507 -0.2404 C 0 0 0 0 0 0 -1.3420 -1.0693 0.3724 C 0 0 0 0 0 0 -1.2768 -2.4720 0.4854 C 0 0 0 0 0 0 -2.3151 -3.2908 -0.0230 C 0 0 0 0 0 0 -3.4131 -2.6611 -0.6542 C 0 0 0 0 0 0 -3.4793 -1.2596 -0.7672 C 0 0 0 0 0 0 -2.2810 -4.8266 0.0824 C 0 0 0 0 0 0 -2.3010 -5.4401 -1.3314 C 0 0 0 0 0 0 -1.0218 -5.3526 0.8050 C 0 0 0 0 0 0 -3.5119 -5.3164 0.8706 C 0 0 0 0 0 0 -8.6762 2.6514 -0.1384 H 0 0 0 0 0 0 -9.9573 2.3545 1.0384 H 0 0 0 0 0 0 -8.6259 3.4429 1.4350 H 0 0 0 0 0 0 -5.7949 -0.7633 2.4375 H 0 0 0 0 0 0 -8.4005 -1.3486 3.0956 H 0 0 0 0 0 0 -4.5369 0.2266 0.7430 H 0 0 0 0 0 0 -1.5887 1.5139 -0.6993 H 0 0 0 0 0 0 -0.5372 -0.4683 0.7719 H 0 0 0 0 0 0 -0.4108 -2.8945 0.9708 H 0 0 0 0 0 0 -4.2170 -3.2529 -1.0666 H 0 0 0 0 0 0 -4.3220 -0.8085 -1.2728 H 0 0 0 0 0 0 -1.4502 -5.0960 -1.9208 H 0 0 0 0 0 0 -2.2543 -6.5290 -1.2944 H 0 0 0 0 0 0 -3.2047 -5.1788 -1.8818 H 0 0 0 0 0 0 -0.9565 -4.9773 1.8271 H 0 0 0 0 0 0 -1.0272 -6.4414 0.8674 H 0 0 0 0 0 0 -0.1080 -5.0710 0.2804 H 0 0 0 0 0 0 -4.4483 -5.0532 0.3791 H 0 0 0 0 0 0 -3.5065 -6.4010 0.9842 H 0 0 0 0 0 0 -3.5356 -4.8830 1.8711 H 0 0 0 0 0 0 1 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 7 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 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 2 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 18 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 18 21 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00067440 > 15.1207 > 7.15451e-05 > 1 > ZINC00067440-215 $$$$ ZINC00067890 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7512 2.1631 3.8262 C 0 0 0 0 0 0 -2.4122 2.7595 4.9192 C 0 0 0 0 0 0 -3.7441 2.4066 5.2394 C 0 0 0 0 0 0 -4.3989 1.4379 4.4443 C 0 0 0 0 0 0 -3.7393 0.8404 3.3516 C 0 0 0 0 0 0 -2.4162 1.2065 3.0249 C 0 0 0 0 0 0 -1.7250 0.5448 1.8668 C 0 0 0 0 0 0 -1.9917 -0.6107 1.5456 O 0 0 0 0 0 0 -0.8700 1.3220 1.1889 N 0 0 0 0 0 0 -0.1009 0.9106 0.0184 C 0 0 0 0 0 0 -0.8946 1.2645 -1.2582 C 0 0 0 0 0 0 -0.5772 0.4159 -2.5030 C 0 0 0 0 0 0 0.8975 0.0532 -2.7475 C 0 0 0 0 0 0 1.9126 1.1500 -2.3931 C 0 0 0 0 0 0 2.3223 1.1149 -0.9117 C 0 0 0 0 0 0 1.2616 1.6348 0.0701 C 0 0 0 0 0 0 -4.4350 3.0337 6.3852 N 0 3 0 0 0 0 -5.5891 2.6927 6.6243 O 0 0 0 0 0 0 -3.8228 3.8696 7.0428 O 0 5 0 0 0 0 -0.7265 2.4373 3.6205 H 0 0 0 0 0 0 -1.8897 3.4890 5.5217 H 0 0 0 0 0 0 -5.4137 1.1455 4.6743 H 0 0 0 0 0 0 -4.2512 0.0944 2.7585 H 0 0 0 0 0 0 -0.7732 2.2732 1.5032 H 0 0 0 0 0 0 0.0616 -0.1689 0.0668 H 0 0 0 0 0 0 -1.9647 1.1588 -1.0711 H 0 0 0 0 0 0 -0.7518 2.3197 -1.4944 H 0 0 0 0 0 0 -0.9638 0.9424 -3.3765 H 0 0 0 0 0 0 -1.1478 -0.5128 -2.4509 H 0 0 0 0 0 0 1.0081 -0.2063 -3.8014 H 0 0 0 0 0 0 1.1441 -0.8606 -2.2048 H 0 0 0 0 0 0 1.5472 2.1361 -2.6829 H 0 0 0 0 0 0 2.8111 0.9803 -2.9882 H 0 0 0 0 0 0 3.2221 1.7188 -0.7878 H 0 0 0 0 0 0 2.6129 0.1009 -0.6332 H 0 0 0 0 0 0 1.1204 2.7048 -0.0886 H 0 0 0 0 0 0 1.6777 1.5382 1.0743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 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 > ZINC00067890 > 19.9922 > 9.37986e-05 > 1 > ZINC00067890-216 $$$$ ZINC00068857 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1124 -2.0799 -0.4696 C 0 0 0 0 0 0 1.0692 -0.6182 -0.1374 C 0 0 0 0 0 0 -0.0660 -0.1002 0.1811 N 0 0 0 0 0 0 -0.1237 1.2080 0.5303 N 0 0 0 0 0 0 -1.2471 1.8469 0.8800 C 0 0 0 0 0 0 -2.3557 1.3114 0.9344 O 0 0 0 0 0 0 -1.1073 3.3308 1.2261 C 0 0 0 0 0 0 -2.3823 3.9307 1.5826 N 0 0 0 0 0 0 -2.6656 5.1966 1.9424 C 0 0 0 0 0 0 -1.6518 6.1776 2.0194 C 0 0 0 0 0 0 -1.9656 7.4979 2.3976 C 0 0 0 0 0 0 -3.2949 7.8478 2.7017 C 0 0 0 0 0 0 -4.3098 6.8747 2.6269 C 0 0 0 0 0 0 -4.0006 5.5534 2.2492 C 0 0 0 0 0 0 -5.2718 4.3833 2.1675 Cl 0 0 0 0 0 0 2.3662 0.1611 -0.1567 C 0 0 0 0 0 0 2.5597 1.4275 -0.9682 C 0 0 0 0 0 0 3.2641 0.1583 -1.3749 C 0 0 0 0 0 0 1.4734 -2.2362 -1.4856 H 0 0 0 0 0 0 1.7774 -2.6092 0.2125 H 0 0 0 0 0 0 0.1248 -2.5377 -0.3948 H 0 0 0 0 0 0 0.7538 1.7033 0.5017 H 0 0 0 0 0 0 -0.4115 3.4356 2.0595 H 0 0 0 0 0 0 -0.6867 3.8562 0.3678 H 0 0 0 0 0 0 -3.1492 3.2603 1.5432 H 0 0 0 0 0 0 -0.6269 5.9292 1.7903 H 0 0 0 0 0 0 -1.1843 8.2421 2.4540 H 0 0 0 0 0 0 -3.5369 8.8602 2.9920 H 0 0 0 0 0 0 -5.3309 7.1381 2.8592 H 0 0 0 0 0 0 2.8681 0.0888 0.8066 H 0 0 0 0 0 0 1.7439 1.7623 -1.6073 H 0 0 0 0 0 0 3.1668 2.2192 -0.5334 H 0 0 0 0 0 0 4.3379 0.1021 -1.2068 H 0 0 0 0 0 0 2.9094 -0.3376 -2.2769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00068857 > 7.13758 > 9.17768e-05 > 1 > ZINC00068857-217 $$$$ ZINC00069233 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0721 2.1049 3.6177 C 0 0 0 0 0 0 -1.0513 2.1781 2.0778 C 0 0 0 0 0 0 0.0732 1.3850 1.4805 N 0 0 0 0 0 0 1.2251 2.0877 1.2762 C 0 0 0 0 0 0 1.3574 3.2312 1.7206 O 0 0 0 0 0 0 2.2746 1.4428 0.4899 C 0 0 0 0 0 0 3.3121 2.0994 -0.0978 C 0 0 0 0 0 0 3.5665 3.5432 -0.2546 C 0 0 0 0 0 0 2.5658 4.4465 -0.6791 C 0 0 0 0 0 0 2.8537 5.8173 -0.8265 C 0 0 0 0 0 0 4.1508 6.2957 -0.5594 C 0 0 0 0 0 0 5.1558 5.4020 -0.1483 C 0 0 0 0 0 0 4.8644 4.0325 0.0012 C 0 0 0 0 0 0 4.4436 7.6195 -0.6984 O 0 0 0 0 0 0 2.2182 -0.0129 0.4135 C 0 0 0 0 0 0 3.1744 -0.6619 -0.0262 O 0 0 0 0 0 0 1.0691 -0.6308 0.8117 N 0 0 0 0 0 0 -0.0810 0.0345 1.2061 C 0 0 0 0 0 0 -1.5675 -0.7622 1.3711 S 0 0 0 0 0 0 1.1105 -2.1285 0.7720 C 0 0 0 0 0 0 0.7580 -2.7072 -0.6145 C 0 0 0 0 0 0 -1.2129 1.0845 3.9752 H 0 0 0 0 0 0 -0.1462 2.4882 4.0484 H 0 0 0 0 0 0 -1.8893 2.7050 4.0192 H 0 0 0 0 0 0 -1.0034 3.2300 1.7880 H 0 0 0 0 0 0 -2.0299 1.9093 1.6813 H 0 0 0 0 0 0 4.0463 1.5031 -0.6228 H 0 0 0 0 0 0 1.5674 4.0958 -0.8919 H 0 0 0 0 0 0 2.0713 6.4899 -1.1446 H 0 0 0 0 0 0 6.1517 5.7680 0.0550 H 0 0 0 0 0 0 5.6463 3.3588 0.3201 H 0 0 0 0 0 0 3.7006 8.1495 -0.9406 H 0 0 0 0 0 0 2.0968 -2.5002 1.0588 H 0 0 0 0 0 0 0.4853 -2.5911 1.5361 H 0 0 0 0 0 0 -0.2500 -2.4345 -0.9276 H 0 0 0 0 0 0 1.4519 -2.3638 -1.3827 H 0 0 0 0 0 0 0.8079 -3.7964 -0.5982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00069233 > 19.9087 > 6.46296e-05 > 1 > ZINC00069233-218 $$$$ ZINC00070467 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3639 0.0352 0.8127 C 0 0 0 0 0 0 2.5893 1.3166 0.2801 C 0 0 0 0 0 0 1.5189 2.0418 -0.2735 C 0 0 0 0 0 0 0.2204 1.4963 -0.2999 C 0 0 0 0 0 0 -0.0186 0.1984 0.2372 C 0 0 0 0 0 0 1.0687 -0.5170 0.7900 C 0 0 0 0 0 0 -1.3412 -0.4630 0.2582 C 0 0 0 0 0 0 -2.4052 0.0828 -0.2129 N 0 0 0 0 0 0 -3.5616 -0.6169 -0.1396 N 0 0 0 0 0 0 -4.7362 -0.1565 -0.5953 C 0 0 0 0 0 0 -4.8648 0.9477 -1.1222 O 0 0 0 0 0 0 -5.9517 -1.0810 -0.4327 C 0 0 0 0 0 0 -6.5517 -1.4479 -1.8071 C 0 0 0 0 0 0 -7.7858 -2.3549 -1.6602 C 0 0 0 0 0 0 -8.8486 -1.7044 -0.7603 C 0 0 0 0 0 0 -8.2638 -1.3272 0.6101 C 0 0 0 0 0 0 -7.0284 -0.4230 0.4570 C 0 0 0 0 0 0 -0.7682 2.2600 -0.8538 O 0 0 0 0 0 0 3.1849 -0.5240 1.2387 H 0 0 0 0 0 0 3.5808 1.7459 0.2945 H 0 0 0 0 0 0 1.6920 3.0267 -0.6829 H 0 0 0 0 0 0 0.9187 -1.5032 1.2049 H 0 0 0 0 0 0 -1.3953 -1.4601 0.6982 H 0 0 0 0 0 0 -3.5112 -1.5300 0.2844 H 0 0 0 0 0 0 -5.6250 -2.0014 0.0528 H 0 0 0 0 0 0 -6.8324 -0.5388 -2.3427 H 0 0 0 0 0 0 -5.8014 -1.9434 -2.4247 H 0 0 0 0 0 0 -7.4886 -3.3171 -1.2412 H 0 0 0 0 0 0 -8.2105 -2.5651 -2.6427 H 0 0 0 0 0 0 -9.6946 -2.3807 -0.6323 H 0 0 0 0 0 0 -9.2411 -0.8104 -1.2477 H 0 0 0 0 0 0 -7.9932 -2.2320 1.1558 H 0 0 0 0 0 0 -9.0216 -0.8211 1.2098 H 0 0 0 0 0 0 -6.6151 -0.1938 1.4402 H 0 0 0 0 0 0 -7.3310 0.5332 0.0254 H 0 0 0 0 0 0 -1.6133 1.8195 -0.8323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00070467 > 24.3741 > 0.000116255 > 1 > ZINC00070467-219 $$$$ ZINC00071155 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.5255 8.3712 -0.8392 C 0 0 0 0 0 0 4.6674 8.3765 0.4412 C 0 0 0 0 0 0 3.9006 9.7100 0.5013 C 0 0 0 0 0 0 5.5670 8.2811 1.6891 C 0 0 0 0 0 0 3.6841 7.2932 0.4188 N 0 0 0 0 0 0 3.8102 5.9184 0.3683 C 0 0 0 0 0 0 2.6512 5.2829 0.3641 N 0 0 0 0 0 0 2.8060 3.9734 0.3201 C 0 0 0 0 0 0 3.9316 3.2855 0.2746 N 0 0 0 0 0 0 5.0001 4.0765 0.2813 C 0 0 0 0 0 0 5.0219 5.3971 0.3289 N 0 0 0 0 0 0 6.2303 3.5139 0.2376 O 0 0 0 0 0 0 6.3307 2.0947 0.1747 C 0 0 0 0 0 0 1.6175 3.2774 0.3076 N 0 0 0 0 0 0 1.2723 1.9836 0.1574 C 0 0 0 0 0 0 2.0019 0.9378 0.7672 C 0 0 0 0 0 0 1.5993 -0.4016 0.6033 C 0 0 0 0 0 0 0.4605 -0.7058 -0.1648 C 0 0 0 0 0 0 -0.2773 0.3306 -0.7662 C 0 0 0 0 0 0 0.1248 1.6706 -0.6025 C 0 0 0 0 0 0 -0.0329 -2.3457 -0.3659 Cl 0 0 0 0 0 0 4.9085 8.4275 -1.7366 H 0 0 0 0 0 0 6.2107 9.2193 -0.8599 H 0 0 0 0 0 0 6.1360 7.4713 -0.9173 H 0 0 0 0 0 0 3.2794 9.7776 1.3955 H 0 0 0 0 0 0 4.5846 10.5598 0.5203 H 0 0 0 0 0 0 3.2504 9.8403 -0.3648 H 0 0 0 0 0 0 6.1787 7.3786 1.6829 H 0 0 0 0 0 0 6.2536 9.1264 1.7476 H 0 0 0 0 0 0 4.9799 8.2727 2.6080 H 0 0 0 0 0 0 2.7199 7.5803 0.4487 H 0 0 0 0 0 0 5.8849 1.6249 1.0527 H 0 0 0 0 0 0 5.8498 1.7010 -0.7221 H 0 0 0 0 0 0 7.3812 1.8077 0.1416 H 0 0 0 0 0 0 0.8480 3.9215 0.2351 H 0 0 0 0 0 0 2.8750 1.1530 1.3658 H 0 0 0 0 0 0 2.1637 -1.1958 1.0685 H 0 0 0 0 0 0 -1.1524 0.0958 -1.3537 H 0 0 0 0 0 0 -0.4539 2.4514 -1.0741 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 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 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 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 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00071155 > -194.768 > 7.26622e-05 > 1 > ZINC00071155-220 $$$$ ZINC00071496 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.6923 5.5592 -3.1103 C 0 0 0 0 0 0 2.2654 4.8925 -1.8088 C 0 0 0 0 0 0 1.1945 4.0840 -1.6039 C 0 0 0 0 0 0 0.9528 3.5109 -0.1989 C 0 0 2 0 0 0 -0.0601 3.7843 0.1006 H 0 0 0 0 0 0 1.8356 4.1345 0.7920 N 0 0 0 0 0 0 2.9465 4.8353 0.5354 C 0 0 0 0 0 0 3.7271 5.1621 1.4167 O 0 0 0 0 0 0 3.1203 5.2045 -0.7427 N 0 0 0 0 0 0 1.0975 1.9935 -0.1419 C 0 0 0 0 0 0 2.3524 1.3813 -0.3542 C 0 0 0 0 0 0 2.4734 -0.0211 -0.3085 C 0 0 0 0 0 0 1.3425 -0.8202 -0.0522 C 0 0 0 0 0 0 0.0894 -0.2136 0.1626 C 0 0 0 0 0 0 -0.0297 1.1874 0.1239 C 0 0 0 0 0 0 -1.0161 -0.9728 0.4057 O 0 0 0 0 0 0 0.2211 3.7330 -2.6876 C 0 0 0 0 0 0 0.3885 3.9642 -3.8866 O 0 0 0 0 0 0 -0.8770 3.1171 -2.2150 O 0 0 0 0 0 0 -1.8677 2.6467 -3.1131 C 0 0 0 0 0 0 -2.8933 1.7952 -2.3460 C 0 0 0 0 0 0 -3.6467 2.6222 -1.2914 C 0 0 0 0 0 0 -3.8756 1.1210 -3.3138 C 0 0 0 0 0 0 3.5752 6.1870 -2.9853 H 0 0 0 0 0 0 2.9258 4.8060 -3.8640 H 0 0 0 0 0 0 1.8905 6.1899 -3.4964 H 0 0 0 0 0 0 1.6956 3.8852 1.7587 H 0 0 0 0 0 0 3.9308 5.7728 -0.9338 H 0 0 0 0 0 0 3.2256 1.9859 -0.5549 H 0 0 0 0 0 0 3.4357 -0.4841 -0.4722 H 0 0 0 0 0 0 1.4496 -1.8944 -0.0237 H 0 0 0 0 0 0 -0.9967 1.6401 0.2877 H 0 0 0 0 0 0 -0.8380 -1.8997 0.4391 H 0 0 0 0 0 0 -2.3541 3.4902 -3.6050 H 0 0 0 0 0 0 -1.3957 2.0434 -3.8906 H 0 0 0 0 0 0 -2.3501 1.0023 -1.8285 H 0 0 0 0 0 0 -4.3533 2.0030 -0.7379 H 0 0 0 0 0 0 -2.9610 3.0585 -0.5646 H 0 0 0 0 0 0 -4.2055 3.4381 -1.7507 H 0 0 0 0 0 0 -3.3487 0.4970 -4.0365 H 0 0 0 0 0 0 -4.5771 0.4796 -2.7793 H 0 0 0 0 0 0 -4.4552 1.8580 -3.8709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 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 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00071496 > 4_R_6_3_10_5 > 4.13996 > 8.68419e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00071496-221 $$$$ ZINC00071531 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0602 0.4568 0.7068 C 0 0 0 0 0 0 -1.1959 1.2926 0.8741 O 0 0 0 0 0 0 -0.9891 2.6464 1.0217 C 0 0 0 0 0 0 0.2848 3.2650 1.0224 C 0 0 0 0 0 0 0.4039 4.6597 1.1794 C 0 0 0 0 0 0 -0.7493 5.4650 1.3346 C 0 0 0 0 0 0 -2.0161 4.8462 1.3407 C 0 0 0 0 0 0 -2.1318 3.4523 1.1837 C 0 0 0 0 0 0 -0.7199 6.8750 1.5053 N 0 0 0 0 0 0 0.2831 7.7574 1.3723 C 0 0 0 0 0 0 1.4492 7.4622 1.1080 O 0 0 0 0 0 0 -0.1369 9.1693 1.6515 C 0 0 0 0 0 0 0.7844 10.1927 2.0346 C 0 0 0 0 0 0 0.2112 11.3909 2.2557 C 0 0 0 0 0 0 -1.5017 11.3776 2.0180 S 0 0 0 0 0 0 -1.4294 9.6772 1.5776 C 0 0 0 0 0 0 -2.6215 9.0543 1.2120 N 0 0 0 0 0 0 1.1346 12.4640 2.6674 C 0 0 0 0 0 0 2.4780 11.7021 2.8128 C 0 0 0 0 0 0 2.2548 10.2605 2.2689 C 0 0 0 0 0 0 -0.3871 -0.5776 0.6016 H 0 0 0 0 0 0 0.6023 0.5065 1.5720 H 0 0 0 0 0 0 0.4986 0.7188 -0.1927 H 0 0 0 0 0 0 1.1918 2.6926 0.9059 H 0 0 0 0 0 0 1.3961 5.0836 1.1813 H 0 0 0 0 0 0 -2.9129 5.4357 1.4647 H 0 0 0 0 0 0 -3.1090 2.9922 1.1880 H 0 0 0 0 0 0 -1.6053 7.3398 1.6882 H 0 0 0 0 0 0 -2.6420 8.7401 0.2493 H 0 0 0 0 0 0 -3.4258 9.6462 1.3816 H 0 0 0 0 0 0 1.1925 13.2344 1.8977 H 0 0 0 0 0 0 0.8208 12.9275 3.6033 H 0 0 0 0 0 0 3.2988 12.2110 2.3066 H 0 0 0 0 0 0 2.7407 11.6447 3.8698 H 0 0 0 0 0 0 2.8000 10.1032 1.3375 H 0 0 0 0 0 0 2.5879 9.5041 2.9805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00071531 > 43.3467 > 0.000112588 > 1 > ZINC00071531-222 $$$$ ZINC00071659 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.3714 4.3935 0.3949 C 0 0 0 0 0 0 6.7969 4.1160 -0.9773 C 0 0 0 0 0 0 5.5706 3.4448 -1.1219 C 0 0 0 0 0 0 5.0814 3.2025 -2.4147 C 0 0 0 0 0 0 5.8371 3.6610 -3.5213 C 0 0 0 0 0 0 5.3967 3.4719 -4.8513 C 0 0 0 0 0 0 6.1581 3.9291 -5.9424 C 0 0 0 0 0 0 7.3820 4.5927 -5.6897 C 0 0 0 0 0 0 7.8202 4.7889 -4.3667 C 0 0 0 0 0 0 7.0635 4.3337 -3.2706 C 0 0 0 0 0 0 7.5250 4.5510 -2.0217 N 0 0 0 0 0 0 5.6475 3.6928 -7.1982 O 0 0 0 0 0 0 6.3859 4.1513 -8.3210 C 0 0 0 0 0 0 3.9078 2.5491 -2.5473 N 0 0 0 0 0 0 3.6004 1.2813 -2.8878 C 0 0 0 0 0 0 4.5683 0.4136 -3.4404 C 0 0 0 0 0 0 4.2231 -0.9063 -3.7896 C 0 0 0 0 0 0 2.9095 -1.3717 -3.5883 C 0 0 0 0 0 0 1.9394 -0.5124 -3.0361 C 0 0 0 0 0 0 2.2853 0.8088 -2.6880 C 0 0 0 0 0 0 0.6629 -0.9517 -2.8354 O 0 0 0 0 0 0 6.9745 5.3310 0.7840 H 0 0 0 0 0 0 7.1169 3.5938 1.0903 H 0 0 0 0 0 0 8.4584 4.4720 0.3546 H 0 0 0 0 0 0 5.0278 3.1062 -0.2514 H 0 0 0 0 0 0 4.4610 2.9685 -5.0418 H 0 0 0 0 0 0 8.0015 4.9622 -6.4921 H 0 0 0 0 0 0 8.7511 5.2978 -4.1741 H 0 0 0 0 0 0 6.5043 5.2355 -8.3047 H 0 0 0 0 0 0 7.3682 3.6796 -8.3718 H 0 0 0 0 0 0 5.8492 3.8926 -9.2337 H 0 0 0 0 0 0 3.1492 3.0221 -2.0794 H 0 0 0 0 0 0 5.5813 0.7526 -3.6034 H 0 0 0 0 0 0 4.9699 -1.5609 -4.2136 H 0 0 0 0 0 0 2.6600 -2.3865 -3.8612 H 0 0 0 0 0 0 1.5272 1.4534 -2.2688 H 0 0 0 0 0 0 0.5180 -1.8426 -3.1137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00071659 > -22.3787 > 7.92253e-05 > 1 > ZINC00071659-223 $$$$ ZINC00071662 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6058 8.9624 3.0431 C 0 0 0 0 0 0 -1.6243 7.4608 2.8571 C 0 0 0 0 0 0 -2.0503 6.6121 3.8933 C 0 0 0 0 0 0 -2.0421 5.2256 3.6774 C 0 0 0 0 0 0 -1.6208 4.7395 2.4156 C 0 0 0 0 0 0 -1.6062 3.3573 2.1188 C 0 0 0 0 0 0 -1.1822 2.8867 0.8626 C 0 0 0 0 0 0 -0.7702 3.8245 -0.1136 C 0 0 0 0 0 0 -0.7900 5.2017 0.1759 C 0 0 0 0 0 0 -1.2126 5.6792 1.4308 C 0 0 0 0 0 0 -1.2175 7.0091 1.6569 N 0 0 0 0 0 0 -1.1992 1.5240 0.6723 O 0 0 0 0 0 0 -0.7886 1.0164 -0.5886 C 0 0 0 0 0 0 -2.4433 4.4153 4.6799 N 0 0 0 0 0 0 -1.7726 3.6285 5.5419 C 0 0 0 0 0 0 -0.3984 3.3514 5.3693 C 0 0 0 0 0 0 0.2809 2.5243 6.2839 C 0 0 0 0 0 0 -0.4109 1.9711 7.3786 C 0 0 0 0 0 0 -1.7792 2.2452 7.5559 C 0 0 0 0 0 0 -2.4588 3.0711 6.6403 C 0 0 0 0 0 0 0.2345 1.1692 8.2715 O 0 0 0 0 0 0 -2.5801 9.3823 2.7939 H 0 0 0 0 0 0 -1.3698 9.2221 4.0750 H 0 0 0 0 0 0 -0.8578 9.4265 2.3993 H 0 0 0 0 0 0 -2.3582 7.0238 4.8435 H 0 0 0 0 0 0 -1.9241 2.6434 2.8633 H 0 0 0 0 0 0 -0.4371 3.5138 -1.0916 H 0 0 0 0 0 0 -0.4794 5.9164 -0.5693 H 0 0 0 0 0 0 -0.8643 -0.0709 -0.5800 H 0 0 0 0 0 0 0.2499 1.2724 -0.8025 H 0 0 0 0 0 0 -1.4263 1.3844 -1.3935 H 0 0 0 0 0 0 -3.3854 4.6138 4.9806 H 0 0 0 0 0 0 0.1454 3.7678 4.5342 H 0 0 0 0 0 0 1.3307 2.3237 6.1322 H 0 0 0 0 0 0 -2.3094 1.8194 8.3949 H 0 0 0 0 0 0 -3.5098 3.2659 6.7926 H 0 0 0 0 0 0 1.1447 1.0256 8.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00071662 > -36.996 > 9.6078e-05 > 1 > ZINC00071662-224 $$$$ ZINC00071730 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.2619 4.7560 1.1490 C 0 0 0 0 0 0 1.5989 3.4373 1.8465 C 0 0 0 0 0 0 0.4691 3.0433 2.6130 O 0 0 0 0 0 0 0.5571 1.9047 3.3871 C 0 0 0 0 0 0 1.6716 1.0282 3.3570 C 0 0 0 0 0 0 1.6919 -0.1342 4.1494 C 0 0 0 0 0 0 0.5998 -0.4392 4.9787 C 0 0 0 0 0 0 -0.5096 0.4231 5.0176 C 0 0 0 0 0 0 -0.5400 1.5977 4.2320 C 0 0 0 0 0 0 -1.7610 2.5228 4.3104 C 0 0 1 0 0 0 -1.5506 3.4717 3.8173 H 0 0 0 0 0 0 -3.0099 1.9265 3.6345 C 0 0 0 0 0 0 -4.0545 1.5661 4.4299 C 0 0 0 0 0 0 -3.9834 1.7528 5.8180 N 0 0 0 0 0 0 -3.0125 2.4063 6.4711 C 0 0 0 0 0 0 -3.0462 2.5879 7.6793 O 0 0 0 0 0 0 -2.0297 2.8913 5.7051 N 0 0 0 0 0 0 -5.3848 0.9509 4.0103 C 0 0 0 0 0 0 -3.0961 1.8209 2.1620 C 0 0 0 0 0 0 -4.0710 1.4725 1.5049 O 0 0 0 0 0 0 -1.9961 2.1612 1.4961 N 0 0 0 0 0 0 1.0294 5.5341 1.8765 H 0 0 0 0 0 0 2.1005 5.1033 0.5453 H 0 0 0 0 0 0 0.3998 4.6436 0.4912 H 0 0 0 0 0 0 1.8372 2.6791 1.0990 H 0 0 0 0 0 0 2.4701 3.5729 2.4897 H 0 0 0 0 0 0 2.5281 1.2191 2.7292 H 0 0 0 0 0 0 2.5460 -0.7953 4.1180 H 0 0 0 0 0 0 0.6118 -1.3330 5.5863 H 0 0 0 0 0 0 -1.3433 0.1760 5.6589 H 0 0 0 0 0 0 -4.7534 1.4250 6.3798 H 0 0 0 0 0 0 -1.3204 3.4151 6.1933 H 0 0 0 0 0 0 -6.0225 0.7138 4.8626 H 0 0 0 0 0 0 -5.9362 1.6381 3.3673 H 0 0 0 0 0 0 -5.2183 0.0263 3.4561 H 0 0 0 0 0 0 -1.1420 2.4243 1.9773 H 0 0 0 0 0 0 -2.0269 2.0963 0.4922 H 0 0 0 0 0 0 1 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 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 21 37 1 0 0 0 M END > ZINC00071730 > 10_S_17_12_9_11 > 1.28188 > 7.3518e-05 > 1 > 10_S_17_12_9_11 > 10_S_17_12_9_11 > ZINC00071730-225 $$$$ ZINC00071757 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.0165 5.0739 4.1159 C 0 0 0 0 0 0 -4.6346 4.5311 4.4583 C 0 0 0 0 0 0 -4.2215 3.2418 4.4143 C 0 0 0 0 0 0 -2.8018 2.8941 4.8557 C 0 0 2 0 0 0 -2.8898 2.1239 5.6236 H 0 0 0 0 0 0 -2.1288 4.0342 5.4969 N 0 0 0 0 0 0 -2.4938 5.3335 5.3701 C 0 0 0 0 0 0 -1.5290 6.5853 5.8472 S 0 0 0 0 0 0 -3.7470 5.5218 4.8894 N 0 0 0 0 0 0 -1.9703 2.3217 3.7112 C 0 0 0 0 0 0 -1.9111 0.9245 3.5269 C 0 0 0 0 0 0 -1.1603 0.3752 2.4700 C 0 0 0 0 0 0 -0.4586 1.2168 1.5816 C 0 0 0 0 0 0 -0.5200 2.6152 1.7625 C 0 0 0 0 0 0 -1.2719 3.1647 2.8183 C 0 0 0 0 0 0 0.3544 0.6165 0.4429 C 0 0 0 0 0 0 1.8482 0.9447 0.5846 C 0 0 0 0 0 0 -0.1944 1.0444 -0.9264 C 0 0 0 0 0 0 -5.1111 2.1437 4.0394 C 0 0 0 0 0 0 -5.3356 1.1509 4.7214 O 0 0 0 0 0 0 -5.6533 2.2615 2.8300 N 0 0 0 0 0 0 -6.1242 6.1223 4.3970 H 0 0 0 0 0 0 -6.2090 4.9966 3.0460 H 0 0 0 0 0 0 -6.7877 4.5130 4.6459 H 0 0 0 0 0 0 -1.2216 3.8600 5.9045 H 0 0 0 0 0 0 -4.0687 6.4786 4.8611 H 0 0 0 0 0 0 -2.4491 0.2662 4.1951 H 0 0 0 0 0 0 -1.1278 -0.6977 2.3470 H 0 0 0 0 0 0 0.0115 3.2740 1.0915 H 0 0 0 0 0 0 -1.3071 4.2382 2.9346 H 0 0 0 0 0 0 0.2579 -0.4687 0.5025 H 0 0 0 0 0 0 2.0342 2.0172 0.5248 H 0 0 0 0 0 0 2.2335 0.5951 1.5430 H 0 0 0 0 0 0 2.4328 0.4638 -0.1999 H 0 0 0 0 0 0 -0.1236 2.1225 -1.0709 H 0 0 0 0 0 0 0.3555 0.5657 -1.7370 H 0 0 0 0 0 0 -1.2430 0.7639 -1.0297 H 0 0 0 0 0 0 -5.4146 3.0395 2.2375 H 0 0 0 0 0 0 -6.2457 1.5129 2.5078 H 0 0 0 0 0 0 1 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 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 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 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 16 18 1 0 0 0 16 31 1 0 0 0 17 32 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 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00071757 > 4_R_6_3_10_5 > 3.42594 > 5.22743e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00071757-226 $$$$ ZINC00071990 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.6039 3.6917 -7.3722 C 0 0 0 0 0 0 6.1137 3.9016 -5.9617 C 0 0 0 0 0 0 7.3446 4.5455 -5.7423 C 0 0 0 0 0 0 7.8215 4.7435 -4.4306 C 0 0 0 0 0 0 7.0721 4.2940 -3.3133 C 0 0 0 0 0 0 5.8310 3.6341 -3.5437 C 0 0 0 0 0 0 5.3599 3.4481 -4.8637 C 0 0 0 0 0 0 5.0861 3.1812 -2.4260 C 0 0 0 0 0 0 5.5931 3.4140 -1.1392 C 0 0 0 0 0 0 6.8277 4.0706 -1.0100 C 0 0 0 0 0 0 7.5457 4.4991 -2.0619 N 0 0 0 0 0 0 7.4242 4.3391 0.3544 C 0 0 0 0 0 0 3.9038 2.5389 -2.5418 N 0 0 0 0 0 0 3.5811 1.2744 -2.8801 C 0 0 0 0 0 0 4.5381 0.3958 -3.4346 C 0 0 0 0 0 0 4.1778 -0.9208 -3.7810 C 0 0 0 0 0 0 2.8598 -1.3717 -3.5757 C 0 0 0 0 0 0 1.9004 -0.5012 -3.0223 C 0 0 0 0 0 0 2.2615 0.8165 -2.6765 C 0 0 0 0 0 0 0.6197 -0.9263 -2.8181 O 0 0 0 0 0 0 9.1529 5.4481 -4.2254 C 0 0 0 0 0 0 5.9851 2.7526 -7.7740 H 0 0 0 0 0 0 4.5142 3.6565 -7.3922 H 0 0 0 0 0 0 5.9249 4.5023 -8.0272 H 0 0 0 0 0 0 7.9252 4.8914 -6.5852 H 0 0 0 0 0 0 4.4143 2.9536 -5.0288 H 0 0 0 0 0 0 5.0586 3.0790 -0.2625 H 0 0 0 0 0 0 7.0447 5.2811 0.7495 H 0 0 0 0 0 0 7.1694 3.5418 1.0524 H 0 0 0 0 0 0 8.5115 4.4040 0.2987 H 0 0 0 0 0 0 3.1588 3.0176 -2.0584 H 0 0 0 0 0 0 5.5544 0.7241 -3.5995 H 0 0 0 0 0 0 4.9169 -1.5842 -4.2049 H 0 0 0 0 0 0 2.5988 -2.3843 -3.8460 H 0 0 0 0 0 0 1.5117 1.4699 -2.2557 H 0 0 0 0 0 0 0.4675 -1.8205 -3.0814 H 0 0 0 0 0 0 9.8439 4.7951 -3.6912 H 0 0 0 0 0 0 9.6139 5.7324 -5.1710 H 0 0 0 0 0 0 9.0111 6.3502 -3.6295 H 0 0 0 0 0 0 1 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 11 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 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 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 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 21 39 1 0 0 0 M END > ZINC00071990 > -13.4198 > 0.000137086 > 1 > ZINC00071990-227 $$$$ ZINC00071992 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.3150 6.4165 -0.7529 C 0 0 0 0 0 0 2.0913 5.5416 -0.5781 C 0 0 0 0 0 0 0.8037 6.1016 -0.6582 C 0 0 0 0 0 0 -0.3376 5.2900 -0.4971 C 0 0 0 0 0 0 -0.2069 3.8998 -0.2482 C 0 0 0 0 0 0 1.1004 3.3414 -0.1586 C 0 0 0 0 0 0 2.2372 4.1645 -0.3292 C 0 0 0 0 0 0 1.2286 1.9530 0.0967 C 0 0 0 0 0 0 0.0646 1.1828 0.2344 C 0 0 0 0 0 0 -1.1819 1.8208 0.1292 C 0 0 0 0 0 0 -1.3160 3.1377 -0.1020 N 0 0 0 0 0 0 -2.4686 1.0408 0.2881 C 0 0 0 0 0 0 2.4232 1.3330 0.2094 N 0 0 0 0 0 0 3.3446 1.2997 1.1901 C 0 0 0 0 0 0 3.2604 2.1594 2.3076 C 0 0 0 0 0 0 4.2366 2.1072 3.3206 C 0 0 0 0 0 0 5.3030 1.1929 3.2216 C 0 0 0 0 0 0 5.3911 0.3340 2.1110 C 0 0 0 0 0 0 4.4148 0.3866 1.0979 C 0 0 0 0 0 0 6.2548 1.1317 4.1948 O 0 0 0 0 0 0 -1.7161 5.9236 -0.5949 C 0 0 0 0 0 0 3.6088 6.8478 0.2043 H 0 0 0 0 0 0 4.1550 5.8402 -1.1419 H 0 0 0 0 0 0 3.1155 7.2303 -1.4507 H 0 0 0 0 0 0 0.6911 7.1595 -0.8465 H 0 0 0 0 0 0 3.2246 3.7320 -0.2674 H 0 0 0 0 0 0 0.1197 0.1238 0.4396 H 0 0 0 0 0 0 -2.7486 0.9925 1.3403 H 0 0 0 0 0 0 -3.2824 1.5150 -0.2617 H 0 0 0 0 0 0 -2.3550 0.0241 -0.0878 H 0 0 0 0 0 0 2.5319 0.5865 -0.4600 H 0 0 0 0 0 0 2.4481 2.8661 2.3967 H 0 0 0 0 0 0 4.1536 2.7737 4.1657 H 0 0 0 0 0 0 6.2097 -0.3664 2.0354 H 0 0 0 0 0 0 4.5023 -0.2793 0.2525 H 0 0 0 0 0 0 6.1157 1.7422 4.9020 H 0 0 0 0 0 0 -2.2658 5.7701 0.3343 H 0 0 0 0 0 0 -1.6600 6.9951 -0.7853 H 0 0 0 0 0 0 -2.2837 5.4622 -1.4037 H 0 0 0 0 0 0 1 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 11 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 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 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 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00071992 > -28.0443 > 5.70927e-05 > 1 > ZINC00071992-228 $$$$ ZINC00072899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3615 0.9172 0.0277 C 0 0 0 0 0 0 -0.9919 1.2997 0.0343 C 0 0 0 0 0 0 -1.3311 2.6653 0.0307 C 0 0 0 0 0 0 -0.3268 3.6532 0.0205 C 0 0 0 0 0 0 1.0428 3.2769 0.0137 C 0 0 0 0 0 0 1.3699 1.9008 0.0175 C 0 0 0 0 0 0 2.1584 4.2431 0.0028 C 0 0 0 0 0 0 2.0000 5.5180 -0.0062 N 0 0 0 0 0 0 3.1255 6.2761 -0.0152 N 0 0 0 0 0 0 3.1659 7.6142 -0.0299 C 0 0 0 0 0 0 2.1733 8.3447 -0.0387 O 0 0 0 0 0 0 4.5772 8.1466 -0.0341 C 0 0 0 0 0 0 4.8774 9.5469 -0.0063 C 0 0 0 0 0 0 6.2369 9.5954 -0.0427 C 0 0 0 0 0 0 6.6964 8.3010 -0.0670 N 0 0 0 0 0 0 7.6685 8.0213 -0.0891 H 0 0 0 0 0 0 5.6885 7.4032 -0.0644 N 0 0 0 0 0 0 7.0764 10.8262 -0.0356 C 0 0 0 0 0 0 6.2109 12.0763 -0.3113 C 0 0 0 0 0 0 4.8365 12.0263 0.4019 C 0 0 0 0 0 0 4.0020 10.7747 0.0364 C 0 0 0 0 0 0 -0.7115 4.9516 0.0179 F 0 0 0 0 0 0 0.6269 -0.1307 0.0304 H 0 0 0 0 0 0 -1.7695 0.5493 0.0421 H 0 0 0 0 0 0 -2.3683 2.9666 0.0358 H 0 0 0 0 0 0 2.4038 1.5868 0.0124 H 0 0 0 0 0 0 3.1687 3.8305 0.0022 H 0 0 0 0 0 0 4.0222 5.8097 -0.0136 H 0 0 0 0 0 0 7.5511 10.9226 0.9413 H 0 0 0 0 0 0 7.8777 10.7507 -0.7710 H 0 0 0 0 0 0 6.7568 12.9806 -0.0413 H 0 0 0 0 0 0 6.0260 12.1404 -1.3844 H 0 0 0 0 0 0 5.0134 12.0227 1.4783 H 0 0 0 0 0 0 4.2609 12.9291 0.1943 H 0 0 0 0 0 0 3.1861 10.6625 0.7517 H 0 0 0 0 0 0 3.5278 10.9273 -0.9338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00072899 > 49.8661 > 0.00010973 > 1 > ZINC00072899-229 $$$$ ZINC00072899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2996 1.0647 0.7439 C 0 0 0 0 0 0 -0.9915 1.3684 0.2759 C 0 0 0 0 0 0 -1.2568 2.6404 -0.2642 C 0 0 0 0 0 0 -0.2403 3.6129 -0.3391 C 0 0 0 0 0 0 1.0659 3.3167 0.1336 C 0 0 0 0 0 0 1.3197 2.0335 0.6716 C 0 0 0 0 0 0 2.1872 4.2757 0.0946 C 0 0 0 0 0 0 2.0662 5.5000 -0.2768 N 0 0 0 0 0 0 3.1839 6.2684 -0.2702 N 0 0 0 0 0 0 3.2021 7.5843 -0.5378 C 0 0 0 0 0 0 2.1869 8.2549 -0.7226 O 0 0 0 0 0 0 4.5447 8.2117 -0.5171 C 0 0 0 0 0 0 4.8296 9.5048 -0.1792 C 0 0 0 0 0 0 6.2415 9.5651 -0.3250 C 0 0 0 0 0 0 6.7864 8.4205 -0.7207 N 0 0 0 0 0 0 5.8271 6.6528 -1.2103 H 0 0 0 0 0 0 5.7292 7.5897 -0.8474 N 0 0 0 0 0 0 7.0648 10.7888 -0.0555 C 0 0 0 0 0 0 6.1591 12.0386 0.0360 C 0 0 0 0 0 0 4.8578 11.7934 0.8398 C 0 0 0 0 0 0 3.9769 10.6703 0.2459 C 0 0 0 0 0 0 -0.5489 4.8170 -0.8764 F 0 0 0 0 0 0 0.5074 0.0885 1.1593 H 0 0 0 0 0 0 -1.7778 0.6289 0.3294 H 0 0 0 0 0 0 -2.2454 2.8799 -0.6274 H 0 0 0 0 0 0 2.3040 1.7805 1.0385 H 0 0 0 0 0 0 3.1642 3.9049 0.4086 H 0 0 0 0 0 0 4.0405 5.8118 -0.0061 H 0 0 0 0 0 0 7.6026 10.6573 0.8834 H 0 0 0 0 0 0 7.8199 10.9242 -0.8303 H 0 0 0 0 0 0 6.7202 12.8731 0.4565 H 0 0 0 0 0 0 5.8787 12.3380 -0.9747 H 0 0 0 0 0 0 5.1340 11.5203 1.8592 H 0 0 0 0 0 0 4.2776 12.7133 0.9205 H 0 0 0 0 0 0 3.2192 10.3709 0.9710 H 0 0 0 0 0 0 3.4287 11.0603 -0.6126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00072899 > 38.6586 > 0.000113407 > 1 > ZINC00072899-230 $$$$ ZINC00073643 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.2873 2.2472 1.6543 C 0 0 0 0 0 0 -2.2560 1.5954 0.6929 C 0 0 0 0 0 0 -0.8018 1.6215 1.2094 C 0 0 2 0 0 0 -0.6325 1.0865 2.1447 H 0 0 0 0 0 0 -0.4753 3.1271 1.2988 C 0 0 0 0 0 0 -1.2258 3.7001 0.0812 C 0 0 0 0 0 0 -1.8780 2.4407 -0.5512 C 0 0 1 0 0 0 -0.7537 1.5899 -1.2022 C 0 0 2 0 0 0 -1.2053 0.7602 -1.7479 H 0 0 0 0 0 0 0.0201 1.0628 0.0262 C 0 0 0 0 0 0 0.0557 2.3507 -2.0899 O 0 0 0 0 0 0 0.7569 1.7422 -3.0645 C 0 0 0 0 0 0 0.7628 0.5231 -3.2444 O 0 0 0 0 0 0 1.5335 2.7011 -3.9035 C 0 0 0 0 0 0 1.5032 4.0974 -3.6672 C 0 0 0 0 0 0 2.2484 4.9760 -4.4781 C 0 0 0 0 0 0 3.0312 4.4726 -5.5325 C 0 0 0 0 0 0 3.0696 3.0865 -5.7778 C 0 0 0 0 0 0 2.3243 2.2077 -4.9668 C 0 0 0 0 0 0 3.7473 5.3336 -6.3094 O 0 0 0 0 0 0 -3.0286 2.7638 -1.5160 C 0 0 0 0 0 0 -2.7988 0.1701 0.3993 C 0 0 0 0 0 0 -4.2786 2.2722 1.2010 H 0 0 0 0 0 0 -3.3714 1.6707 2.5759 H 0 0 0 0 0 0 -3.0598 3.2685 1.9509 H 0 0 0 0 0 0 -0.8385 3.5626 2.2302 H 0 0 0 0 0 0 0.5964 3.3252 1.2523 H 0 0 0 0 0 0 -0.5575 4.2260 -0.6006 H 0 0 0 0 0 0 -1.9753 4.4277 0.3924 H 0 0 0 0 0 0 0.0425 -0.0270 0.0295 H 0 0 0 0 0 0 1.0567 1.4009 0.0473 H 0 0 0 0 0 0 0.9105 4.5114 -2.8644 H 0 0 0 0 0 0 2.2192 6.0396 -4.2904 H 0 0 0 0 0 0 3.6655 2.6839 -6.5834 H 0 0 0 0 0 0 2.3619 1.1455 -5.1649 H 0 0 0 0 0 0 4.2416 4.9066 -6.9913 H 0 0 0 0 0 0 -3.4736 1.8553 -1.9212 H 0 0 0 0 0 0 -3.8173 3.3299 -1.0211 H 0 0 0 0 0 0 -2.6721 3.3587 -2.3573 H 0 0 0 0 0 0 -2.1774 -0.4361 -0.2563 H 0 0 0 0 0 0 -2.9081 -0.3963 1.3247 H 0 0 0 0 0 0 -3.7848 0.2173 -0.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00073643 > 3_R_2_10_5_4 > 7_R_8_2_6_21 > 8_S_11_7_10_9 > 48.4099 > 0.000102798 > 1 > 3_R_2_10_5_4 > 7_R_8_2_6_21 > 8_S_11_7_10_9 > 3_R_2_10_5_4 > 7_R_8_2_6_21 > 8_S_11_7_10_9 > ZINC00073643-231 $$$$ ZINC00074892 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 4.1661 -3.3957 -1.4162 C 0 0 0 0 0 0 4.4924 -4.8998 -1.5138 C 0 0 0 0 0 0 5.9873 -5.0247 -1.8759 C 0 0 0 0 0 0 3.6976 -5.5215 -2.6821 C 0 0 0 0 0 0 4.2748 -5.6848 -0.1753 C 0 0 0 0 0 0 2.9834 -5.5297 0.6913 C 0 0 0 0 0 0 3.0982 -6.5320 1.8624 C 0 0 0 0 0 0 1.6995 -5.8419 -0.1048 C 0 0 0 0 0 0 2.9418 -4.1646 1.2241 N 0 0 0 0 0 0 2.0471 -3.5910 2.0441 C 0 0 0 0 0 0 1.0583 -4.1618 2.4981 O 0 0 0 0 0 0 2.2872 -2.1331 2.3170 C 0 0 0 0 0 0 1.1898 -1.2678 2.5121 C 0 0 0 0 0 0 1.3952 0.1002 2.7815 C 0 0 0 0 0 0 2.7037 0.6285 2.8714 C 0 0 0 0 0 0 3.8018 -0.2447 2.6916 C 0 0 0 0 0 0 3.5981 -1.6132 2.4219 C 0 0 0 0 0 0 2.9200 2.0629 3.1532 N 0 3 0 0 0 0 1.9356 2.7794 3.3046 O 0 0 0 0 0 0 4.0752 2.4716 3.2189 O 0 5 0 0 0 0 4.7196 -2.9127 -0.6105 H 0 0 0 0 0 0 4.4279 -2.8764 -2.3392 H 0 0 0 0 0 0 3.1022 -3.2196 -1.2553 H 0 0 0 0 0 0 6.2878 -6.0684 -1.9796 H 0 0 0 0 0 0 6.2175 -4.5280 -2.8195 H 0 0 0 0 0 0 6.6267 -4.5760 -1.1145 H 0 0 0 0 0 0 2.6256 -5.3602 -2.6003 H 0 0 0 0 0 0 3.9957 -5.0866 -3.6371 H 0 0 0 0 0 0 3.8642 -6.5969 -2.7545 H 0 0 0 0 0 0 5.1154 -5.4545 0.4821 H 0 0 0 0 0 0 4.4020 -6.7453 -0.4005 H 0 0 0 0 0 0 2.2240 -6.5053 2.5140 H 0 0 0 0 0 0 3.1863 -7.5569 1.5001 H 0 0 0 0 0 0 3.9712 -6.3287 2.4836 H 0 0 0 0 0 0 1.4453 -5.0403 -0.7967 H 0 0 0 0 0 0 1.7967 -6.7679 -0.6720 H 0 0 0 0 0 0 0.8388 -5.9622 0.5545 H 0 0 0 0 0 0 3.6555 -3.5453 0.8763 H 0 0 0 0 0 0 0.1824 -1.6579 2.4541 H 0 0 0 0 0 0 0.5401 0.7459 2.9235 H 0 0 0 0 0 0 4.8102 0.1367 2.7682 H 0 0 0 0 0 0 4.4576 -2.2587 2.3109 H 0 0 0 0 0 0 1 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 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 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 > ZINC00074892 > 23.3745 > 0.00011948 > 1 > ZINC00074892-232 $$$$ ZINC00074973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.7131 1.3013 -1.8359 C 0 0 0 0 0 0 -0.7724 1.8254 -0.7609 C 0 0 0 0 0 0 0.0747 0.9222 -0.0854 C 0 0 0 0 0 0 0.9375 1.4122 0.9115 C 0 0 0 0 0 0 0.9964 2.7105 1.2549 N 0 0 0 0 0 0 0.1977 3.5785 0.5984 C 0 0 0 0 0 0 -0.7191 3.1965 -0.4100 C 0 0 0 0 0 0 -1.5864 4.1740 -1.0575 C 0 0 0 0 0 0 -2.2775 4.9463 -1.5740 N 0 0 0 0 0 0 0.3889 5.2467 1.1540 S 0 0 0 0 0 0 1.9533 5.6297 0.4272 C 0 0 0 0 0 0 3.1270 5.4257 1.1790 C 0 0 0 0 0 0 4.3861 5.7132 0.6178 C 0 0 0 0 0 0 4.4711 6.2061 -0.6987 C 0 0 0 0 0 0 3.2992 6.4129 -1.4527 C 0 0 0 0 0 0 2.0370 6.1285 -0.8938 C 0 0 0 0 0 0 0.9306 6.3386 -1.6226 N 0 0 0 0 0 0 1.8580 0.4824 1.6705 C 0 0 0 0 0 0 -2.7513 1.4992 -1.5667 H 0 0 0 0 0 0 -1.5070 1.7822 -2.7928 H 0 0 0 0 0 0 -1.6027 0.2255 -1.9728 H 0 0 0 0 0 0 0.0631 -0.1322 -0.3225 H 0 0 0 0 0 0 3.0564 5.0376 2.1845 H 0 0 0 0 0 0 5.2841 5.5519 1.1965 H 0 0 0 0 0 0 5.4359 6.4255 -1.1325 H 0 0 0 0 0 0 3.3802 6.7897 -2.4617 H 0 0 0 0 0 0 0.0471 6.3728 -1.1280 H 0 0 0 0 0 0 0.9764 6.9402 -2.4309 H 0 0 0 0 0 0 2.1609 -0.3589 1.0474 H 0 0 0 0 0 0 2.7587 1.0064 1.9922 H 0 0 0 0 0 0 1.3522 0.0954 2.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00074973 > -23.2681 > 0.000110137 > 1 > ZINC00074973-233 $$$$ ZINC00075320 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.7727 2.0716 -1.9586 C 0 0 0 0 0 0 1.4546 2.3705 -0.6338 C 0 0 0 0 0 0 2.8032 2.7827 -0.6522 C 0 0 0 0 0 0 3.4901 3.0332 0.5488 C 0 0 0 0 0 0 2.8343 2.8672 1.7812 C 0 0 0 0 0 0 1.4846 2.4617 1.8195 C 0 0 0 0 0 0 0.7822 2.2323 0.6102 C 0 0 0 0 0 0 -0.5622 1.7934 0.6944 N 0 0 0 0 0 0 -1.6514 2.4524 0.2659 C 0 0 0 0 0 0 -1.6128 3.4650 -0.4288 O 0 0 0 0 0 0 -3.0121 1.8622 0.6566 C 0 0 0 0 0 0 -2.9798 1.1808 2.0208 C 0 0 0 0 0 0 -2.9022 -0.2247 2.1146 C 0 0 0 0 0 0 -2.8554 -0.8477 3.3773 C 0 0 0 0 0 0 -2.8887 -0.0795 4.5647 C 0 0 0 0 0 0 -2.9725 1.3285 4.4603 C 0 0 0 0 0 0 -3.0205 1.9545 3.1995 C 0 0 0 0 0 0 -2.8362 -0.7350 5.8880 N 0 3 0 0 0 0 -2.8559 -0.0239 6.8875 O 0 0 0 0 0 0 -2.7689 -1.9595 5.9248 O 0 5 0 0 0 0 0.7991 2.2968 3.1661 C 0 0 0 0 0 0 0.1895 2.9332 -2.2839 H 0 0 0 0 0 0 1.5040 1.8480 -2.7353 H 0 0 0 0 0 0 0.1076 1.2125 -1.8768 H 0 0 0 0 0 0 3.3212 2.9037 -1.5924 H 0 0 0 0 0 0 4.5234 3.3478 0.5242 H 0 0 0 0 0 0 3.3750 3.0572 2.6969 H 0 0 0 0 0 0 -0.7484 1.0490 1.3477 H 0 0 0 0 0 0 -3.7553 2.6606 0.6689 H 0 0 0 0 0 0 -3.3240 1.1581 -0.1151 H 0 0 0 0 0 0 -2.8783 -0.8336 1.2213 H 0 0 0 0 0 0 -2.7960 -1.9256 3.4347 H 0 0 0 0 0 0 -3.0023 1.9353 5.3543 H 0 0 0 0 0 0 -3.0830 3.0329 3.1413 H 0 0 0 0 0 0 0.4567 1.2707 3.3004 H 0 0 0 0 0 0 1.4728 2.5362 3.9890 H 0 0 0 0 0 0 -0.0617 2.9625 3.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00075320 > 15.1453 > 0.000120923 > 1 > ZINC00075320-234 $$$$ ZINC00075840 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6327 1.3241 0.4067 C 0 0 0 0 0 0 1.2381 1.9000 0.2019 C 0 0 0 0 0 0 0.1599 0.9948 0.1522 C 0 0 0 0 0 0 -1.1296 1.4899 -0.0894 C 0 0 0 0 0 0 -1.3815 2.7917 -0.2950 N 0 0 0 0 0 0 -0.3614 3.6743 -0.2660 C 0 0 0 0 0 0 0.9812 3.2934 0.0368 C 0 0 0 0 0 0 2.0824 4.3257 0.1388 C 0 0 0 0 0 0 2.1678 5.2654 -0.6446 O 0 0 0 0 0 0 2.8990 4.2426 1.1832 N 0 0 0 0 0 0 -0.6864 4.9580 -0.5271 N 0 0 0 0 0 0 -1.7574 5.7520 -0.3155 C 0 0 0 0 0 0 -3.0487 5.3388 -0.7099 C 0 0 0 0 0 0 -4.1606 6.1760 -0.5134 C 0 0 0 0 0 0 -3.9872 7.4418 0.0722 C 0 0 0 0 0 0 -2.7059 7.8751 0.4618 C 0 0 0 0 0 0 -1.5795 7.0327 0.2717 C 0 0 0 0 0 0 -0.1823 7.4846 0.6877 C 0 0 0 0 0 0 -2.5619 9.4498 1.1624 Cl 0 0 0 0 0 0 -2.3246 0.5648 -0.1434 C 0 0 0 0 0 0 3.3613 1.8135 -0.2404 H 0 0 0 0 0 0 2.9481 1.4337 1.4437 H 0 0 0 0 0 0 2.6546 0.2614 0.1638 H 0 0 0 0 0 0 0.3149 -0.0658 0.2872 H 0 0 0 0 0 0 2.7569 3.5295 1.8783 H 0 0 0 0 0 0 3.6107 4.9487 1.2842 H 0 0 0 0 0 0 0.1701 5.4898 -0.6365 H 0 0 0 0 0 0 -3.1918 4.3726 -1.1721 H 0 0 0 0 0 0 -5.1431 5.8465 -0.8168 H 0 0 0 0 0 0 -4.8397 8.0882 0.2205 H 0 0 0 0 0 0 0.4336 7.6558 -0.1954 H 0 0 0 0 0 0 -0.1795 8.3991 1.2770 H 0 0 0 0 0 0 0.2975 6.7175 1.2958 H 0 0 0 0 0 0 -2.7419 0.4363 0.8549 H 0 0 0 0 0 0 -3.1013 0.9743 -0.7901 H 0 0 0 0 0 0 -2.0411 -0.4130 -0.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00075840 > -31.3567 > 7.14218e-05 > 1 > ZINC00075840-235 $$$$ ZINC00076530 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1417 1.1603 -0.1869 C 0 0 0 0 0 0 -0.8440 1.6041 1.0999 C 0 0 0 0 0 0 -2.1941 0.9444 1.2605 C 0 0 0 0 0 0 -2.4553 -0.2863 1.9564 C 0 0 0 0 0 0 -3.8057 -0.5283 1.8793 C 0 0 0 0 0 0 -4.3586 0.5000 1.1507 N 0 0 0 0 0 0 -5.3465 0.5591 0.9448 H 0 0 0 0 0 0 -3.3921 1.3988 0.7640 C 0 0 0 0 0 0 -3.7791 2.5638 -0.0304 C 0 0 0 0 0 0 -2.9792 3.4081 -0.4281 O 0 0 0 0 0 0 -4.6670 -1.5985 2.3968 C 0 0 0 0 0 0 -4.2480 -2.5311 3.0816 O 0 0 0 0 0 0 -5.9534 -1.4409 2.0356 O 0 0 0 0 0 0 -6.9111 -2.3928 2.4623 C 0 0 0 0 0 0 -8.2864 -2.0712 1.9150 C 0 0 0 0 0 0 -9.3366 -1.7216 2.7891 C 0 0 0 0 0 0 -10.6144 -1.4251 2.2748 C 0 0 0 0 0 0 -10.8453 -1.4787 0.8863 C 0 0 0 0 0 0 -9.7985 -1.8290 0.0114 C 0 0 0 0 0 0 -8.5207 -2.1253 0.5253 C 0 0 0 0 0 0 -1.4289 -1.1500 2.6491 C 0 0 0 0 0 0 0.0113 0.0810 -0.1987 H 0 0 0 0 0 0 0.8322 1.6395 -0.2844 H 0 0 0 0 0 0 -0.7326 1.4253 -1.0642 H 0 0 0 0 0 0 -0.2235 1.3711 1.9652 H 0 0 0 0 0 0 -0.9648 2.6877 1.1046 H 0 0 0 0 0 0 -4.8452 2.6302 -0.2492 H 0 0 0 0 0 0 -6.6213 -3.3886 2.1229 H 0 0 0 0 0 0 -6.9439 -2.4191 3.5526 H 0 0 0 0 0 0 -9.1656 -1.6780 3.8552 H 0 0 0 0 0 0 -11.4180 -1.1569 2.9456 H 0 0 0 0 0 0 -11.8258 -1.2521 0.4924 H 0 0 0 0 0 0 -9.9762 -1.8715 -1.0537 H 0 0 0 0 0 0 -7.7187 -2.3940 -0.1473 H 0 0 0 0 0 0 -1.4292 -0.9488 3.7202 H 0 0 0 0 0 0 -1.6472 -2.2072 2.4979 H 0 0 0 0 0 0 -0.4281 -0.9626 2.2617 H 0 0 0 0 0 0 1 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 21 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 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 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 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 > ZINC00076530 > 13.8598 > 0.000112007 > 1 > ZINC00076530-236 $$$$ ZINC00076968 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5197 -2.6175 2.3823 C 0 0 0 0 0 0 0.2076 -3.1175 1.1761 C 0 0 0 0 0 0 0.5766 -4.3880 0.8347 C 0 0 0 0 0 0 1.2402 -4.3144 -0.4200 C 0 0 0 0 0 0 1.2759 -3.0077 -0.8225 C 0 0 0 0 0 0 0.6335 -2.2669 0.1626 N 0 0 0 0 0 0 0.4456 -0.8695 0.1409 C 0 0 0 0 0 0 -0.5903 -0.3113 -0.6345 C 0 0 0 0 0 0 -0.7764 1.0852 -0.6570 C 0 0 0 0 0 0 0.0730 1.9212 0.0953 C 0 0 0 0 0 0 1.1087 1.3618 0.8704 C 0 0 0 0 0 0 1.2954 -0.0345 0.8935 C 0 0 0 0 0 0 1.8588 -2.3601 -2.0403 C 0 0 0 0 0 0 1.8253 -5.4285 -1.1855 C 0 0 0 0 0 0 2.3897 -6.5792 -0.7571 C 0 0 0 0 0 0 2.6973 -7.0220 0.5909 C 0 0 0 0 0 0 2.5447 -6.4823 1.6824 O 0 0 0 0 0 0 3.2550 -8.2192 0.4098 N 0 0 0 0 0 0 3.3500 -8.5745 -0.8702 C 0 0 0 0 0 0 3.8242 -9.6163 -1.3054 O 0 0 0 0 0 0 2.8367 -7.5830 -1.5900 N 0 0 0 0 0 0 -1.4126 -2.0609 2.0973 H 0 0 0 0 0 0 -0.8303 -3.4453 3.0198 H 0 0 0 0 0 0 0.1168 -1.9605 2.9751 H 0 0 0 0 0 0 0.3760 -5.2682 1.4277 H 0 0 0 0 0 0 -1.2391 -0.9577 -1.2073 H 0 0 0 0 0 0 -1.5710 1.5139 -1.2502 H 0 0 0 0 0 0 -0.0702 2.9923 0.0783 H 0 0 0 0 0 0 1.7599 2.0024 1.4474 H 0 0 0 0 0 0 2.0877 -0.4700 1.4851 H 0 0 0 0 0 0 2.4547 -1.4875 -1.7717 H 0 0 0 0 0 0 2.5100 -3.0448 -2.5824 H 0 0 0 0 0 0 1.0706 -2.0355 -2.7195 H 0 0 0 0 0 0 1.7118 -5.3184 -2.2530 H 0 0 0 0 0 0 3.5848 -8.7916 1.1670 H 0 0 0 0 0 0 2.7663 -7.5618 -2.5939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00076968 > -8.12321 > 7.37728e-05 > 1 > ZINC00076968-237 $$$$ ZINC00078857 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.0272 1.1057 -0.0837 C 0 0 0 0 0 0 -0.6933 1.5756 1.1930 C 0 0 0 0 0 0 0.0776 1.8321 2.3398 C 0 0 0 0 0 0 -0.5395 2.2643 3.5273 C 0 0 0 0 0 0 -1.9536 2.4320 3.5433 C 0 0 0 0 0 0 -2.7551 2.1952 2.4043 C 0 0 0 0 0 0 -2.0889 1.7589 1.2345 C 0 0 0 0 0 0 -4.1976 2.4206 2.4707 C 0 0 0 0 0 0 -4.8009 2.8678 3.5921 C 0 0 0 0 0 0 -3.9920 3.1569 4.7892 C 0 0 0 0 0 0 -4.5007 3.6470 5.8024 O 0 0 0 0 0 0 -2.6538 2.8593 4.7423 N 0 0 0 0 0 0 -1.9153 3.0327 6.0096 C 0 0 0 0 0 0 -0.6002 2.2646 6.0462 C 0 0 0 0 0 0 0.2053 2.5988 4.8051 C 0 0 0 0 0 0 -6.2543 3.1467 3.5876 C 0 0 0 0 0 0 -6.7896 4.1100 2.7031 C 0 0 0 0 0 0 -8.1750 4.3626 2.6879 C 0 0 0 0 0 0 -9.0298 3.6573 3.5570 C 0 0 0 0 0 0 -8.4990 2.7013 4.4447 C 0 0 0 0 0 0 -7.1139 2.4461 4.4614 C 0 0 0 0 0 0 -4.8856 2.1409 1.3501 O 0 0 0 0 0 0 -0.0348 0.0166 -0.1322 H 0 0 0 0 0 0 1.0076 1.4454 -0.1341 H 0 0 0 0 0 0 -0.5502 1.4924 -0.9589 H 0 0 0 0 0 0 1.1498 1.7010 2.3110 H 0 0 0 0 0 0 -2.6651 1.5632 0.3419 H 0 0 0 0 0 0 -2.5085 2.7041 6.8659 H 0 0 0 0 0 0 -1.7286 4.0983 6.1520 H 0 0 0 0 0 0 -0.7951 1.1917 6.0833 H 0 0 0 0 0 0 -0.0386 2.5159 6.9465 H 0 0 0 0 0 0 1.1482 2.0510 4.8214 H 0 0 0 0 0 0 0.4605 3.6592 4.7907 H 0 0 0 0 0 0 -6.1385 4.6631 2.0403 H 0 0 0 0 0 0 -8.5818 5.1025 2.0136 H 0 0 0 0 0 0 -10.0922 3.8546 3.5484 H 0 0 0 0 0 0 -9.1534 2.1660 5.1174 H 0 0 0 0 0 0 -6.7131 1.7155 5.1497 H 0 0 0 0 0 0 -5.7999 2.3022 1.5375 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 15 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 22 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 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00078857 > 52.3908 > 7.00804e-05 > 1 > ZINC00078857-238 $$$$ ZINC00078909 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2626 1.9097 0.2302 C 0 0 0 0 0 0 -1.0162 3.3149 0.1660 C 0 0 0 0 0 0 0.3288 3.6005 0.1353 C 0 0 0 0 0 0 1.3170 2.1648 0.1839 S 0 0 0 0 0 0 -0.1109 1.1621 0.2469 C 0 0 0 0 0 0 0.8099 4.9721 0.0688 C 0 0 0 0 0 0 2.2342 5.2755 0.0400 C 0 0 0 0 0 0 2.6592 6.5619 -0.0402 C 0 0 0 0 0 0 1.6835 7.6615 -0.0724 C 0 0 0 0 0 0 1.9559 8.8562 -0.1270 O 0 0 0 0 0 0 0.3999 7.2462 -0.0337 N 0 0 0 0 0 0 -0.3187 7.9524 -0.0547 H 0 0 0 0 0 0 -0.0477 5.9433 0.0331 N 0 0 0 0 0 0 4.1434 6.9051 -0.0649 C 0 0 0 0 0 0 4.6764 7.2417 -1.4736 C 0 0 0 0 0 0 4.5675 6.0478 -2.4476 C 0 0 0 0 0 0 5.1235 6.3945 -3.8383 C 0 0 0 0 0 0 6.5743 6.8913 -3.7518 C 0 0 0 0 0 0 6.6891 8.0849 -2.7921 C 0 0 0 0 0 0 6.1354 7.7354 -1.4014 C 0 0 0 0 0 0 -2.2637 1.5031 0.2615 H 0 0 0 0 0 0 -1.8198 4.0378 0.1455 H 0 0 0 0 0 0 -0.0108 0.0864 0.2921 H 0 0 0 0 0 0 2.9507 4.4699 0.0727 H 0 0 0 0 0 0 4.3100 7.7496 0.6063 H 0 0 0 0 0 0 4.7134 6.0764 0.3563 H 0 0 0 0 0 0 4.0745 8.0601 -1.8733 H 0 0 0 0 0 0 5.1068 5.1907 -2.0421 H 0 0 0 0 0 0 3.5279 5.7357 -2.5504 H 0 0 0 0 0 0 4.5005 7.1628 -4.2983 H 0 0 0 0 0 0 5.0671 5.5216 -4.4895 H 0 0 0 0 0 0 6.9317 7.1737 -4.7427 H 0 0 0 0 0 0 7.2200 6.0815 -3.4094 H 0 0 0 0 0 0 6.1426 8.9369 -3.1989 H 0 0 0 0 0 0 7.7305 8.3980 -2.7098 H 0 0 0 0 0 0 6.1992 8.6126 -0.7560 H 0 0 0 0 0 0 6.7626 6.9700 -0.9423 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00078909 > 32.9369 > 9.65135e-05 > 1 > ZINC00078909-239 $$$$ ZINC00078909 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2555 1.8632 0.2046 C 0 0 0 0 0 0 -1.0554 3.2746 0.1495 C 0 0 0 0 0 0 0.2693 3.6363 0.1127 C 0 0 0 0 0 0 1.3009 2.2224 0.1457 S 0 0 0 0 0 0 -0.0794 1.1598 0.2093 C 0 0 0 0 0 0 0.8448 4.9829 0.0527 C 0 0 0 0 0 0 2.2346 5.2354 0.0340 C 0 0 0 0 0 0 2.6653 6.5758 -0.0315 C 0 0 0 0 0 0 1.6661 7.5741 -0.0698 C 0 0 0 0 0 0 2.0130 8.8866 -0.1430 O 0 0 0 0 0 0 0.3509 7.2709 -0.0449 N 0 0 0 0 0 0 2.9363 8.9923 -0.2882 H 0 0 0 0 0 0 -0.0536 5.9971 0.0148 N 0 0 0 0 0 0 4.1500 6.9081 -0.0521 C 0 0 0 0 0 0 4.6871 7.2466 -1.4588 C 0 0 0 0 0 0 4.5547 6.0633 -2.4426 C 0 0 0 0 0 0 5.1125 6.4131 -3.8319 C 0 0 0 0 0 0 6.5703 6.8887 -3.7458 C 0 0 0 0 0 0 6.7066 8.0730 -2.7774 C 0 0 0 0 0 0 6.1530 7.7206 -1.3872 C 0 0 0 0 0 0 -2.2424 1.4237 0.2382 H 0 0 0 0 0 0 -1.8777 3.9764 0.1384 H 0 0 0 0 0 0 0.0622 0.0889 0.2458 H 0 0 0 0 0 0 2.9520 4.4309 0.0634 H 0 0 0 0 0 0 4.3261 7.7400 0.6311 H 0 0 0 0 0 0 4.7087 6.0685 0.3638 H 0 0 0 0 0 0 4.0976 8.0731 -1.8588 H 0 0 0 0 0 0 5.0803 5.1926 -2.0481 H 0 0 0 0 0 0 3.5095 5.7694 -2.5468 H 0 0 0 0 0 0 4.4990 7.1921 -4.2870 H 0 0 0 0 0 0 5.0427 5.5456 -4.4894 H 0 0 0 0 0 0 6.9283 7.1735 -4.7360 H 0 0 0 0 0 0 7.2059 6.0666 -3.4135 H 0 0 0 0 0 0 6.1738 8.9367 -3.1779 H 0 0 0 0 0 0 7.7536 8.3682 -2.6975 H 0 0 0 0 0 0 6.2367 8.5905 -0.7346 H 0 0 0 0 0 0 6.7719 6.9413 -0.9396 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00078909 > 16.4978 > 8.97377e-05 > 1 > ZINC00078909-240 $$$$ ZINC00079216 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2206 5.2908 -0.7900 C 0 0 0 0 0 0 -0.9437 5.8622 -0.9034 C 0 0 0 0 0 0 0.1908 5.1117 -0.5495 C 0 0 0 0 0 0 0.0614 3.7835 -0.0764 C 0 0 0 0 0 0 -1.2330 3.1963 0.0474 C 0 0 0 0 0 0 -2.3632 3.9722 -0.3223 C 0 0 0 0 0 0 -1.3520 1.8533 0.5182 C 0 0 0 0 0 0 -0.1832 1.1347 0.8578 C 0 0 0 0 0 0 1.0871 1.7189 0.7331 C 0 0 0 0 0 0 1.2142 3.0370 0.2697 C 0 0 0 0 0 0 2.4704 3.5629 0.1684 O 0 0 0 0 0 0 -2.6776 1.1623 0.6973 C 0 0 0 0 0 0 -3.6117 1.6855 1.3012 O 0 0 0 0 0 0 -2.7506 -0.0541 0.1414 N 0 0 0 0 0 0 -3.9188 -0.9251 0.1715 C 0 0 0 0 0 0 -3.9239 -1.7770 1.4572 C 0 0 0 0 0 0 -5.1058 -2.7598 1.4761 C 0 0 0 0 0 0 -5.1124 -3.6517 0.2245 C 0 0 0 0 0 0 -5.1134 -2.8042 -1.0576 C 0 0 0 0 0 0 -3.9292 -1.8243 -1.0798 C 0 0 0 0 0 0 -3.0963 5.8630 -1.0607 H 0 0 0 0 0 0 -0.8351 6.8755 -1.2625 H 0 0 0 0 0 0 1.1573 5.5786 -0.6522 H 0 0 0 0 0 0 -3.3662 3.5789 -0.2551 H 0 0 0 0 0 0 -0.2560 0.1258 1.2380 H 0 0 0 0 0 0 1.9698 1.1569 1.0025 H 0 0 0 0 0 0 2.4651 4.4667 -0.1011 H 0 0 0 0 0 0 -1.9339 -0.3740 -0.3539 H 0 0 0 0 0 0 -4.8219 -0.3100 0.1556 H 0 0 0 0 0 0 -2.9896 -2.3338 1.5407 H 0 0 0 0 0 0 -3.9767 -1.1293 2.3340 H 0 0 0 0 0 0 -6.0415 -2.2016 1.5332 H 0 0 0 0 0 0 -5.0615 -3.3770 2.3741 H 0 0 0 0 0 0 -5.9849 -4.3063 0.2390 H 0 0 0 0 0 0 -4.2384 -4.3046 0.2338 H 0 0 0 0 0 0 -6.0493 -2.2477 -1.1274 H 0 0 0 0 0 0 -5.0760 -3.4536 -1.9331 H 0 0 0 0 0 0 -3.9812 -1.2112 -1.9808 H 0 0 0 0 0 0 -2.9985 -2.3901 -1.1423 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 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 12 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 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00079216 > 13.3678 > 9.0897e-05 > 1 > ZINC00079216-241 $$$$ ZINC00079521 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4404 1.9652 2.6714 C 0 0 0 0 0 0 -0.0757 1.9054 2.4921 C 0 0 0 0 0 0 -0.6354 1.6522 1.2101 C 0 0 0 0 0 0 -2.0396 1.5680 1.0624 C 0 0 0 0 0 0 -2.8804 1.7597 2.1714 C 0 0 0 0 0 0 -2.3322 2.0373 3.4331 C 0 0 0 0 0 0 -0.9306 2.1055 3.6095 C 0 0 0 0 0 0 -0.3398 2.4206 4.8657 N 0 0 0 0 0 0 -0.8321 2.2892 6.1094 C 0 0 0 0 0 0 -1.9777 1.9419 6.3884 O 0 0 0 0 0 0 0.1229 2.6881 7.1990 C 0 0 0 0 0 0 1.5056 2.3984 7.1048 C 0 0 0 0 0 0 2.3822 2.7678 8.1450 C 0 0 0 0 0 0 1.8858 3.4189 9.2901 C 0 0 0 0 0 0 0.5102 3.6950 9.3992 C 0 0 0 0 0 0 -0.3676 3.3256 8.3605 C 0 0 0 0 0 0 2.9616 3.8701 10.5600 Cl 0 0 0 0 0 0 -2.6005 1.3029 -0.1529 O 0 0 0 0 0 0 0.2605 1.4698 -0.0103 C 0 0 0 0 0 0 1.7879 2.9951 2.5875 H 0 0 0 0 0 0 1.7509 1.5700 3.6380 H 0 0 0 0 0 0 1.9681 1.3668 1.9303 H 0 0 0 0 0 0 -3.9537 1.7067 2.0679 H 0 0 0 0 0 0 -3.0154 2.2042 4.2517 H 0 0 0 0 0 0 0.6150 2.7329 4.8287 H 0 0 0 0 0 0 1.9047 1.8772 6.2471 H 0 0 0 0 0 0 3.4369 2.5456 8.0721 H 0 0 0 0 0 0 0.1281 4.1862 10.2822 H 0 0 0 0 0 0 -1.4251 3.5325 8.4542 H 0 0 0 0 0 0 -3.5429 1.2505 -0.1285 H 0 0 0 0 0 0 0.7386 0.4910 0.0178 H 0 0 0 0 0 0 1.0319 2.2386 -0.0443 H 0 0 0 0 0 0 -0.2898 1.5416 -0.9479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00079521 > -0.965456 > 4.74672e-05 > 1 > ZINC00079521-242 $$$$ ZINC00082450 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3995 5.7948 3.7990 C 0 0 0 0 0 0 -1.7678 4.5718 4.4565 C 0 0 0 0 0 0 -1.6154 4.5816 5.6774 O 0 0 0 0 0 0 -1.3634 3.4358 3.6218 C 0 0 0 0 0 0 -0.8296 2.2171 3.9675 C 0 0 0 0 0 0 -0.5495 1.3944 2.8358 C 0 0 0 0 0 0 -0.8818 1.9670 1.6319 C 0 0 0 0 0 0 -1.5457 3.5653 1.8884 S 0 0 0 0 0 0 -0.7388 1.3914 0.2450 C 0 0 0 0 0 0 -0.1342 -0.0272 0.2805 C 0 0 0 0 0 0 0.1886 2.2794 -0.6048 C 0 0 0 0 0 0 -2.1171 1.2999 -0.4353 C 0 0 0 0 0 0 -0.4511 1.5515 5.5487 S 0 0 0 0 0 0 -1.8066 0.4351 5.7575 C 0 0 0 0 0 0 -1.6132 -0.9315 5.4760 C 0 0 0 0 0 0 -2.6719 -1.8453 5.6415 C 0 0 0 0 0 0 -3.9267 -1.3914 6.0919 C 0 0 0 0 0 0 -4.1234 -0.0258 6.3762 C 0 0 0 0 0 0 -3.0676 0.8927 6.2093 C 0 0 0 0 0 0 -3.2747 2.1900 6.4776 N 0 0 0 0 0 0 -1.7001 6.2554 3.1022 H 0 0 0 0 0 0 -3.3034 5.5109 3.2609 H 0 0 0 0 0 0 -2.6671 6.5316 4.5560 H 0 0 0 0 0 0 -0.1212 0.4106 2.9542 H 0 0 0 0 0 0 0.8588 -0.0282 0.7318 H 0 0 0 0 0 0 -0.7597 -0.7149 0.8511 H 0 0 0 0 0 0 -0.0318 -0.4426 -0.7227 H 0 0 0 0 0 0 0.3263 1.8712 -1.6066 H 0 0 0 0 0 0 -0.2105 3.2874 -0.7205 H 0 0 0 0 0 0 1.1752 2.3698 -0.1486 H 0 0 0 0 0 0 -2.8028 0.6807 0.1446 H 0 0 0 0 0 0 -2.5795 2.2809 -0.5469 H 0 0 0 0 0 0 -2.0438 0.8637 -1.4320 H 0 0 0 0 0 0 -0.6484 -1.2783 5.1377 H 0 0 0 0 0 0 -2.5201 -2.8931 5.4260 H 0 0 0 0 0 0 -4.7406 -2.0900 6.2200 H 0 0 0 0 0 0 -5.0921 0.3098 6.7162 H 0 0 0 0 0 0 -2.4588 2.8000 6.4732 H 0 0 0 0 0 0 -3.9853 2.4539 7.1414 H 0 0 0 0 0 0 1 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 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 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 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 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 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00082450 > -14.3949 > 0.000122128 > 1 > ZINC00082450-243 $$$$ ZINC00082478 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.4502 -3.8843 -1.6944 C 0 0 0 0 0 0 5.4457 -2.4499 -1.1928 C 0 0 0 0 0 0 6.6843 -1.8016 -1.0121 C 0 0 0 0 0 0 6.7324 -0.4705 -0.5676 C 0 0 0 0 0 0 5.5416 0.2244 -0.2996 C 0 0 0 0 0 0 4.2879 -0.4120 -0.4596 C 0 0 0 0 0 0 4.2375 -1.7581 -0.9115 C 0 0 0 0 0 0 2.8862 -2.4447 -1.0926 C 0 0 0 0 0 0 3.0601 0.2708 -0.2345 N 0 0 0 0 0 0 2.8074 1.3368 0.5433 C 0 0 0 0 0 0 3.6343 1.9405 1.2212 O 0 0 0 0 0 0 1.3710 1.7721 0.5475 C 0 0 0 0 0 0 0.3550 0.8184 0.7968 C 0 0 0 0 0 0 -0.9934 1.2160 0.8768 C 0 0 0 0 0 0 -1.3375 2.5698 0.7195 C 0 0 0 0 0 0 -0.3365 3.5246 0.4744 C 0 0 0 0 0 0 1.0184 3.1393 0.3773 C 0 0 0 0 0 0 2.0196 4.1732 0.0686 N 0 3 0 0 0 0 2.0010 5.1951 0.7454 O 0 0 0 0 0 0 2.7500 3.9919 -0.9003 O 0 5 0 0 0 0 -2.6325 2.9517 0.8008 F 0 0 0 0 0 0 5.0791 -4.5596 -0.9233 H 0 0 0 0 0 0 4.8255 -3.9843 -2.5823 H 0 0 0 0 0 0 6.4557 -4.2092 -1.9633 H 0 0 0 0 0 0 7.6097 -2.3196 -1.2197 H 0 0 0 0 0 0 7.6840 0.0244 -0.4394 H 0 0 0 0 0 0 5.6164 1.2542 0.0172 H 0 0 0 0 0 0 2.4071 -2.0915 -2.0059 H 0 0 0 0 0 0 2.9621 -3.5287 -1.1532 H 0 0 0 0 0 0 2.2276 -2.2352 -0.2497 H 0 0 0 0 0 0 2.2573 -0.1268 -0.6908 H 0 0 0 0 0 0 0.6067 -0.2203 0.9585 H 0 0 0 0 0 0 -1.7678 0.4887 1.0745 H 0 0 0 0 0 0 -0.6085 4.5627 0.3489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00082478 > -6.3123 > 9.45732e-05 > 1 > ZINC00082478-244 $$$$ ZINC00083128 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0911 -1.2346 -0.2615 C 0 0 0 0 0 0 0.0197 -0.1929 -0.2172 C 0 0 0 0 0 0 -0.1446 1.1461 0.0130 C 0 0 0 0 0 0 1.0514 2.1339 0.0256 C 0 0 2 0 0 0 0.8795 2.8417 -0.7858 H 0 0 0 0 0 0 2.3283 1.3778 -0.2579 C 0 0 0 0 0 0 3.6359 1.7657 -0.3449 C 0 0 0 0 0 0 4.3633 0.6232 -0.6213 N 0 0 0 0 0 0 3.5994 -0.4880 -0.7169 N 0 0 0 0 0 0 5.3673 0.5870 -0.7383 H 0 0 0 0 0 0 2.3929 -0.0133 -0.4912 C 0 0 0 0 0 0 1.2765 -0.7409 -0.4666 N 0 0 0 0 0 0 1.2074 2.9187 1.3262 C 0 0 0 0 0 0 1.3006 2.2383 2.5599 C 0 0 0 0 0 0 1.4456 2.9607 3.7600 C 0 0 0 0 0 0 1.5005 4.3674 3.7329 C 0 0 0 0 0 0 1.4117 5.0512 2.5051 C 0 0 0 0 0 0 1.2671 4.3289 1.3045 C 0 0 0 0 0 0 -1.4937 1.7439 0.2749 C 0 0 0 0 0 0 -2.4565 1.1340 0.7460 O 0 0 0 0 0 0 -1.5490 3.0540 -0.0385 O 0 0 0 0 0 0 -2.7372 3.7806 0.2206 C 0 0 0 0 0 0 -1.8641 -0.9423 -0.9734 H 0 0 0 0 0 0 -0.7252 -2.2175 -0.5597 H 0 0 0 0 0 0 -1.5535 -1.3400 0.7208 H 0 0 0 0 0 0 4.0957 2.7363 -0.2275 H 0 0 0 0 0 0 1.3888 -1.7286 -0.6360 H 0 0 0 0 0 0 1.2619 1.1581 2.5845 H 0 0 0 0 0 0 1.5143 2.4339 4.7008 H 0 0 0 0 0 0 1.6104 4.9212 4.6541 H 0 0 0 0 0 0 1.4530 6.1305 2.4846 H 0 0 0 0 0 0 1.1958 4.8621 0.3677 H 0 0 0 0 0 0 -3.5786 3.3600 -0.3316 H 0 0 0 0 0 0 -2.9760 3.7647 1.2849 H 0 0 0 0 0 0 -2.6121 4.8191 -0.0851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00083128 > 4_S_3_6_13_5 > 20.3771 > 7.19956e-05 > 1 > 4_S_3_6_13_5 > 4_S_3_6_13_5 > ZINC00083128-245 $$$$ ZINC00083255 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6047 1.2881 0.1573 C 0 0 0 0 0 0 0.3309 -0.1954 -0.0301 C 0 0 0 0 0 0 0.5417 -0.7751 -1.2991 C 0 0 0 0 0 0 0.2963 -2.1444 -1.5064 C 0 0 0 0 0 0 -0.1599 -2.9421 -0.4424 C 0 0 0 0 0 0 -0.3723 -2.3727 0.8270 C 0 0 0 0 0 0 -0.1336 -0.9934 1.0461 C 0 0 0 0 0 0 -0.3176 -0.3598 2.3065 N 0 0 0 0 0 0 -0.8681 -0.7986 3.4494 C 0 0 0 0 0 0 -1.3853 -1.9057 3.6030 O 0 0 0 0 0 0 -0.8777 0.2396 4.5316 C 0 0 0 0 0 0 -1.7941 0.2070 5.6282 C 0 0 0 0 0 0 -1.6571 1.2344 6.4876 C 0 0 0 0 0 0 -0.4006 2.3331 6.0361 S 0 0 0 0 0 0 -0.0331 1.3400 4.6328 C 0 0 0 0 0 0 1.0229 1.7449 3.8182 N 0 0 0 0 0 0 -2.5992 1.2364 7.6218 C 0 0 0 0 0 0 -3.5217 0.0362 7.2831 C 0 0 0 0 0 0 -2.8991 -0.6961 6.0584 C 0 0 0 0 0 0 1.4157 1.4391 0.8701 H 0 0 0 0 0 0 0.8917 1.7628 -0.7812 H 0 0 0 0 0 0 -0.2843 1.7986 0.5292 H 0 0 0 0 0 0 0.8931 -0.1719 -2.1236 H 0 0 0 0 0 0 0.4588 -2.5828 -2.4805 H 0 0 0 0 0 0 -0.3470 -3.9948 -0.5966 H 0 0 0 0 0 0 -0.7147 -3.0227 1.6172 H 0 0 0 0 0 0 0.0317 0.5890 2.3943 H 0 0 0 0 0 0 1.7645 1.0615 3.7239 H 0 0 0 0 0 0 1.4170 2.6303 4.1117 H 0 0 0 0 0 0 -2.0671 1.0799 8.5607 H 0 0 0 0 0 0 -3.1510 2.1749 7.6847 H 0 0 0 0 0 0 -3.6622 -0.6307 8.1343 H 0 0 0 0 0 0 -4.5070 0.4131 7.0062 H 0 0 0 0 0 0 -2.5078 -1.6737 6.3425 H 0 0 0 0 0 0 -3.6308 -0.8494 5.2643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00083255 > 41.0552 > 5.58468e-05 > 1 > ZINC00083255-246 $$$$ ZINC00084629 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.0357 3.3710 -0.4542 C 0 0 0 0 0 0 0.7968 2.5313 0.5747 C 0 0 0 0 0 0 -0.0575 2.2623 1.6727 O 0 0 0 0 0 0 0.4347 1.6429 2.7654 C 0 0 0 0 0 0 1.6002 1.2469 2.8359 O 0 0 0 0 0 0 -0.5795 1.5276 3.8608 C 0 0 0 0 0 0 -0.4882 0.5953 4.8574 C 0 0 0 0 0 0 -1.4720 0.5151 5.8598 N 0 0 0 0 0 0 -2.4923 1.2988 5.8373 C 0 0 0 0 0 0 -2.7389 2.2610 4.8868 N 0 0 0 0 0 0 -1.7675 2.5153 3.8275 C 0 0 1 0 0 0 -2.2965 2.3233 2.8932 H 0 0 0 0 0 0 -1.3527 3.9808 3.8387 C 0 0 0 0 0 0 -0.6245 4.5037 4.9267 C 0 0 0 0 0 0 -0.2393 5.8584 4.9410 C 0 0 0 0 0 0 -0.5825 6.7126 3.8634 C 0 0 0 0 0 0 -1.3162 6.1822 2.7839 C 0 0 0 0 0 0 -1.7023 4.8284 2.7685 C 0 0 0 0 0 0 -0.2469 8.0467 3.7926 O 0 0 0 0 0 0 0.5099 8.6033 4.8574 C 0 0 0 0 0 0 -3.4502 1.2306 6.8048 O 0 0 0 0 0 0 0.6201 -0.4387 4.9933 C 0 0 0 0 0 0 -0.2851 4.3195 -0.0226 H 0 0 0 0 0 0 0.6659 3.5922 -1.3154 H 0 0 0 0 0 0 -0.8497 2.8455 -0.8122 H 0 0 0 0 0 0 1.1322 1.5935 0.1297 H 0 0 0 0 0 0 1.6826 3.0707 0.9142 H 0 0 0 0 0 0 -3.5067 2.9113 4.9558 H 0 0 0 0 0 0 -0.3568 3.8610 5.7538 H 0 0 0 0 0 0 0.3202 6.2164 5.7912 H 0 0 0 0 0 0 -1.5825 6.8249 1.9577 H 0 0 0 0 0 0 -2.2582 4.4433 1.9261 H 0 0 0 0 0 0 -0.0311 8.5465 5.8029 H 0 0 0 0 0 0 1.4756 8.1071 4.9622 H 0 0 0 0 0 0 0.7015 9.6561 4.6506 H 0 0 0 0 0 0 -3.1445 0.5359 7.3702 H 0 0 0 0 0 0 1.5707 0.0477 5.2138 H 0 0 0 0 0 0 0.4117 -1.1414 5.8008 H 0 0 0 0 0 0 0.7290 -1.0148 4.0741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 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 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00084629 > 11_S_10_6_13_12 > -1.84476 > 6.10956e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC00084629-247 $$$$ ZINC00084632 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.0416 -2.1104 -2.2546 C 0 0 0 0 0 0 -1.0065 -1.2260 -3.0483 C 0 0 0 0 0 0 -1.8257 -0.5086 -2.1417 O 0 0 0 0 0 0 -2.6710 0.4338 -2.6079 C 0 0 0 0 0 0 -2.8045 0.6698 -3.8107 O 0 0 0 0 0 0 -3.3840 1.1552 -1.5066 C 0 0 0 0 0 0 -4.5663 1.8153 -1.6996 C 0 0 0 0 0 0 -5.2078 2.4692 -0.6320 N 0 0 0 0 0 0 -4.7074 2.4300 0.5528 C 0 0 0 0 0 0 -3.5479 1.7827 0.9086 N 0 0 0 0 0 0 -2.7305 1.1257 -0.1066 C 0 0 2 0 0 0 -2.6874 0.0761 0.1868 H 0 0 0 0 0 0 -1.3121 1.6797 -0.0754 C 0 0 0 0 0 0 -0.2365 0.8621 0.3254 C 0 0 0 0 0 0 1.0727 1.3793 0.3522 C 0 0 0 0 0 0 1.3300 2.7153 -0.0138 C 0 0 0 0 0 0 0.2444 3.5361 -0.4092 C 0 0 0 0 0 0 -1.0657 3.0199 -0.4370 C 0 0 0 0 0 0 2.6410 3.1346 0.0411 O 0 0 0 0 0 0 2.9323 4.4707 -0.3414 C 0 0 0 0 0 0 -5.3201 3.0619 1.5939 O 0 0 0 0 0 0 -5.3156 1.9056 -3.0212 C 0 0 0 0 0 0 0.5984 -1.5078 -1.6096 H 0 0 0 0 0 0 -0.5835 -2.8183 -1.6275 H 0 0 0 0 0 0 0.6016 -2.6800 -2.9253 H 0 0 0 0 0 0 -1.6288 -1.8341 -3.7063 H 0 0 0 0 0 0 -0.4452 -0.5308 -3.6748 H 0 0 0 0 0 0 -3.1468 1.8506 1.8314 H 0 0 0 0 0 0 -0.4075 -0.1676 0.6036 H 0 0 0 0 0 0 1.8932 0.7455 0.6549 H 0 0 0 0 0 0 0.3887 4.5658 -0.6973 H 0 0 0 0 0 0 -1.8863 3.6549 -0.7408 H 0 0 0 0 0 0 2.6523 4.6584 -1.3789 H 0 0 0 0 0 0 2.4279 5.1895 0.3057 H 0 0 0 0 0 0 4.0047 4.6444 -0.2533 H 0 0 0 0 0 0 -6.0867 3.4497 1.1970 H 0 0 0 0 0 0 -5.4895 0.9132 -3.4379 H 0 0 0 0 0 0 -6.2866 2.3859 -2.8958 H 0 0 0 0 0 0 -4.7463 2.4914 -3.7433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 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 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00084632 > 11_R_10_6_13_12 > -1.84476 > 5.35043e-05 > 1 > 11_R_10_6_13_12 > 11_R_10_6_13_12 > ZINC00084632-248 $$$$ ZINC00085198 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.1359 1.1783 1.0362 C 0 0 0 0 0 0 3.8554 1.8669 0.5854 C 0 0 0 0 0 0 3.9734 3.1735 0.0684 C 0 0 0 0 0 0 2.8318 3.8558 -0.3874 C 0 0 0 0 0 0 1.6138 3.2845 -0.3480 N 0 0 0 0 0 0 1.4899 2.0354 0.1435 C 0 0 0 0 0 0 2.5662 1.2593 0.6424 C 0 0 0 0 0 0 2.2863 -0.1092 1.1994 C 0 0 0 0 0 0 3.0961 -0.6876 1.9988 N 0 0 0 0 0 0 2.5971 -1.9639 2.4110 O 0 0 0 0 0 0 0.9583 -0.7814 0.7931 C 0 0 0 0 0 0 0.0766 -0.0311 -0.2381 C 0 0 0 0 0 0 0.0811 1.4760 0.0833 C 0 0 0 0 0 0 -1.3691 -0.5641 -0.1531 C 0 0 0 0 0 0 0.5895 -0.2852 -1.6754 C 0 0 0 0 0 0 2.8934 5.2256 -0.9447 C 0 0 0 0 0 0 4.0359 5.6775 -1.6464 C 0 0 0 0 0 0 4.1007 6.9849 -2.1683 C 0 0 0 0 0 0 3.0180 7.8662 -1.9948 C 0 0 0 0 0 0 1.8725 7.4354 -1.3015 C 0 0 0 0 0 0 1.8144 6.1266 -0.7830 C 0 0 0 0 0 0 5.2261 0.1926 0.5792 H 0 0 0 0 0 0 6.0202 1.7492 0.7538 H 0 0 0 0 0 0 5.1469 1.0660 2.1205 H 0 0 0 0 0 0 4.9362 3.6592 0.0314 H 0 0 0 0 0 0 3.2695 -2.2574 3.0094 H 0 0 0 0 0 0 0.3859 -0.9149 1.7124 H 0 0 0 0 0 0 1.1645 -1.7872 0.4243 H 0 0 0 0 0 0 -0.5046 2.0236 -0.6571 H 0 0 0 0 0 0 -0.3897 1.6634 1.0491 H 0 0 0 0 0 0 -2.0196 -0.0697 -0.8758 H 0 0 0 0 0 0 -1.4109 -1.6354 -0.3547 H 0 0 0 0 0 0 -1.8008 -0.4022 0.8355 H 0 0 0 0 0 0 1.6230 0.0373 -1.8070 H 0 0 0 0 0 0 0.5502 -1.3446 -1.9317 H 0 0 0 0 0 0 -0.0104 0.2504 -2.4122 H 0 0 0 0 0 0 4.8714 5.0112 -1.7997 H 0 0 0 0 0 0 4.9805 7.3098 -2.7045 H 0 0 0 0 0 0 3.0645 8.8689 -2.3948 H 0 0 0 0 0 0 1.0364 8.1061 -1.1666 H 0 0 0 0 0 0 0.9302 5.8049 -0.2515 H 0 0 0 0 0 0 1 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 16 1 0 0 0 5 6 2 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 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 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 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00085198 > 15.8242 > 0.000187253 > 1 > ZINC00085198-249 $$$$ ZINC00086101 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.2189 -2.4940 7.7132 C 0 0 0 0 0 0 3.9938 -1.6605 7.3984 C 0 0 0 0 0 0 3.2194 -1.1191 8.4438 C 0 0 0 0 0 0 2.0831 -0.3426 8.1520 C 0 0 0 0 0 0 1.7200 -0.1048 6.8122 C 0 0 0 0 0 0 2.4926 -0.6426 5.7372 C 0 0 0 0 0 0 3.6297 -1.4195 6.0574 C 0 0 0 0 0 0 1.8568 -0.2158 4.5163 C 0 0 0 0 0 0 0.7303 0.5591 4.9018 C 0 0 0 0 0 0 0.6539 0.6216 6.2855 N 0 0 0 0 0 0 -0.0570 1.1128 6.8053 H 0 0 0 0 0 0 -0.1330 1.1443 4.0246 N 0 0 0 0 0 0 0.2370 0.8820 2.7657 C 0 0 0 0 0 0 1.2846 0.1600 2.3282 N 0 0 0 0 0 0 2.1211 -0.4066 3.2163 N 0 0 0 0 0 0 -0.8282 1.6004 1.5292 S 0 0 0 0 0 0 -0.0155 1.1243 -0.0279 C 0 0 0 0 0 0 -0.7634 1.6596 -1.2638 C 0 0 0 0 0 0 -0.7154 3.1946 -1.3495 C 0 0 0 0 0 0 -0.2103 1.0314 -2.5517 C 0 0 0 0 0 0 6.1017 -1.8571 7.7740 H 0 0 0 0 0 0 5.1037 -3.0140 8.6647 H 0 0 0 0 0 0 5.3890 -3.2438 6.9399 H 0 0 0 0 0 0 3.4941 -1.2969 9.4738 H 0 0 0 0 0 0 1.4947 0.0681 8.9595 H 0 0 0 0 0 0 4.2222 -1.8297 5.2521 H 0 0 0 0 0 0 0.0271 0.0348 -0.0629 H 0 0 0 0 0 0 1.0150 1.4824 -0.0221 H 0 0 0 0 0 0 -1.8093 1.3599 -1.1790 H 0 0 0 0 0 0 0.3107 3.5577 -1.4149 H 0 0 0 0 0 0 -1.2524 3.5566 -2.2266 H 0 0 0 0 0 0 -1.1756 3.6596 -0.4773 H 0 0 0 0 0 0 -0.2872 -0.0561 -2.5250 H 0 0 0 0 0 0 -0.7624 1.3752 -3.4270 H 0 0 0 0 0 0 0.8398 1.2863 -2.6996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00086101 > 15.8549 > 5.96899e-05 > 1 > ZINC00086101-250 $$$$ ZINC00086178 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0333 1.3189 -0.2488 C 0 0 0 0 0 0 -0.6554 1.6413 1.1140 C 0 0 0 0 0 0 -2.0667 1.1002 1.2347 C 0 0 0 0 0 0 -3.1653 1.8982 0.8573 C 0 0 0 0 0 0 -4.4746 1.3946 0.9643 C 0 0 0 0 0 0 -4.6875 0.0893 1.4484 C 0 0 0 0 0 0 -3.5879 -0.7375 1.8343 C 0 0 0 0 0 0 -2.2825 -0.2075 1.7171 C 0 0 0 0 0 0 -4.1465 -1.9910 2.2740 C 0 0 0 0 0 0 -5.5555 -1.8705 2.1379 C 0 0 0 0 0 0 -5.8741 -0.6158 1.6395 N 0 0 0 0 0 0 -6.8086 -0.2866 1.4520 H 0 0 0 0 0 0 -6.4426 -2.8548 2.4564 N 0 0 0 0 0 0 -5.7935 -3.9333 2.9112 C 0 0 0 0 0 0 -4.4698 -4.1205 3.0597 N 0 0 0 0 0 0 -3.6169 -3.1304 2.7405 N 0 0 0 0 0 0 -6.8568 -5.2998 3.3454 S 0 0 0 0 0 0 -5.9117 -6.2091 4.6120 C 0 0 0 0 0 0 -5.8259 -5.4146 5.9248 C 0 0 0 0 0 0 -6.5515 -7.5844 4.8480 C 0 0 0 0 0 0 0.0168 0.2420 -0.4128 H 0 0 0 0 0 0 0.9801 1.7143 -0.3185 H 0 0 0 0 0 0 -0.6179 1.7531 -1.0604 H 0 0 0 0 0 0 -0.0401 1.2234 1.9120 H 0 0 0 0 0 0 -0.6671 2.7205 1.2722 H 0 0 0 0 0 0 -3.0064 2.8990 0.4819 H 0 0 0 0 0 0 -5.3107 2.0133 0.6725 H 0 0 0 0 0 0 -1.4425 -0.8245 2.0023 H 0 0 0 0 0 0 -4.9034 -6.3792 4.2328 H 0 0 0 0 0 0 -5.2627 -5.9644 6.6794 H 0 0 0 0 0 0 -5.3229 -4.4582 5.7808 H 0 0 0 0 0 0 -6.8172 -5.2116 6.3312 H 0 0 0 0 0 0 -6.5895 -8.1611 3.9234 H 0 0 0 0 0 0 -5.9824 -8.1654 5.5741 H 0 0 0 0 0 0 -7.5716 -7.4890 5.2215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00086178 > 22.0361 > 5.80551e-05 > 1 > ZINC00086178-251 $$$$ ZINC00087570 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8720 -2.0278 -1.0337 C 0 0 0 0 0 0 1.0956 -0.5556 -0.9716 N 0 0 0 0 0 0 -0.0160 0.2191 -0.8382 C 0 0 0 0 0 0 -1.1360 -0.2897 -0.7197 O 0 0 0 0 0 0 0.1676 1.6700 -0.7899 C 0 0 0 0 0 0 -0.8749 2.4484 -0.3846 C 0 0 0 0 0 0 -1.0002 3.9003 -0.1381 C 0 0 0 0 0 0 -0.0328 4.7988 0.2347 C 0 0 0 0 0 0 -0.6236 6.0487 0.3395 N 0 0 0 0 0 0 -0.1148 6.8839 0.5870 H 0 0 0 0 0 0 -1.9701 5.9880 0.0355 C 0 0 0 0 0 0 -2.2360 4.6216 -0.2756 C 0 0 0 0 0 0 -3.5639 4.2841 -0.6299 C 0 0 0 0 0 0 -4.5794 5.2624 -0.6701 C 0 0 0 0 0 0 -4.2872 6.6040 -0.3566 C 0 0 0 0 0 0 -2.9753 6.9702 -0.0020 C 0 0 0 0 0 0 1.4661 2.1662 -1.2533 C 0 0 0 0 0 0 1.6360 3.3377 -1.5967 O 0 0 0 0 0 0 2.5031 1.2807 -1.2699 N 0 0 0 0 0 0 2.3865 -0.0678 -0.9936 C 0 0 0 0 0 0 3.7321 -1.0627 -0.7310 S 0 0 0 0 0 0 3.8483 1.8305 -1.6079 C 0 0 0 0 0 0 1.5025 -2.5061 -1.7852 H 0 0 0 0 0 0 1.0819 -2.4873 -0.0665 H 0 0 0 0 0 0 -0.1383 -2.3304 -1.3135 H 0 0 0 0 0 0 -1.7835 1.9339 -0.1025 H 0 0 0 0 0 0 1.0216 4.6625 0.4315 H 0 0 0 0 0 0 -3.7992 3.2597 -0.8748 H 0 0 0 0 0 0 -5.5871 4.9818 -0.9440 H 0 0 0 0 0 0 -5.0692 7.3500 -0.3897 H 0 0 0 0 0 0 -2.7463 7.9972 0.2374 H 0 0 0 0 0 0 4.4941 1.8312 -0.7282 H 0 0 0 0 0 0 4.3327 1.2403 -2.3878 H 0 0 0 0 0 0 3.8688 2.8508 -1.9925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00087570 > 16.6129 > 0.000110539 > 1 > ZINC00087570-252 $$$$ ZINC00088513 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2100 1.1925 0.4130 C 0 0 0 0 0 0 -1.0420 1.5520 -0.1124 C 0 0 0 0 0 0 -1.2429 2.8549 -0.6011 C 0 0 0 0 0 0 -0.2033 3.8073 -0.5738 C 0 0 0 0 0 0 1.0738 3.4513 -0.0483 C 0 0 0 0 0 0 1.2539 2.1362 0.4437 C 0 0 0 0 0 0 2.2500 4.3581 0.0319 C 0 0 0 0 0 0 2.3678 5.5023 -0.5085 N 0 0 0 0 0 0 3.5336 6.2263 -0.3535 C 0 0 0 0 0 0 3.6990 7.5805 -0.0925 C 0 0 0 0 0 0 5.0863 7.9644 -0.0124 C 0 0 0 0 0 0 5.9408 6.9210 -0.2614 C 0 0 0 0 0 0 5.0912 5.4475 -0.5840 S 0 0 0 0 0 0 7.4313 6.9959 -0.2912 C 0 0 0 0 0 0 7.9183 8.4449 -0.4458 C 0 0 0 0 0 0 7.1476 9.3887 0.4947 C 0 0 0 0 0 0 5.6220 9.3527 0.2577 C 0 0 0 0 0 0 2.5631 8.5515 0.1069 C 0 0 0 0 0 0 2.6596 9.6128 0.7146 O 0 0 0 0 0 0 1.4221 8.2252 -0.4831 N 0 0 0 0 0 0 -0.5827 5.3839 -1.1836 Cl 0 0 0 0 0 0 0.3708 0.1928 0.7918 H 0 0 0 0 0 0 -1.8481 0.8325 -0.1391 H 0 0 0 0 0 0 -2.2077 3.1324 -1.0005 H 0 0 0 0 0 0 2.2091 1.8343 0.8501 H 0 0 0 0 0 0 3.0773 3.9631 0.6293 H 0 0 0 0 0 0 7.8234 6.5761 0.6357 H 0 0 0 0 0 0 7.8251 6.3808 -1.1010 H 0 0 0 0 0 0 8.9918 8.5051 -0.2648 H 0 0 0 0 0 0 7.7577 8.7699 -1.4748 H 0 0 0 0 0 0 7.3468 9.0798 1.5218 H 0 0 0 0 0 0 7.5156 10.4114 0.4083 H 0 0 0 0 0 0 5.1333 9.7960 1.1253 H 0 0 0 0 0 0 5.3775 9.9975 -0.5870 H 0 0 0 0 0 0 1.3792 7.3066 -0.9100 H 0 0 0 0 0 0 0.6242 8.8294 -0.4034 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00088513 > 10.4464 > 5.96394e-05 > 1 > ZINC00088513-253 $$$$ ZINC00088772 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9178 8.1353 -3.0887 C 0 0 0 0 0 0 0.1372 8.9287 -3.9508 C 0 0 0 0 0 0 0.5101 9.0777 -5.3002 C 0 0 0 0 0 0 1.6631 8.4341 -5.7840 C 0 0 0 0 0 0 2.4429 7.6407 -4.9212 C 0 0 0 0 0 0 2.0753 7.4834 -3.5692 C 0 0 0 0 0 0 2.8448 6.7089 -2.7802 N 0 0 0 0 0 0 2.6129 6.2860 -1.3983 C 0 0 0 0 0 0 1.7497 5.0976 -1.3690 N 0 0 0 0 0 0 0.4616 5.1056 -0.9863 C 0 0 0 0 0 0 -0.1857 6.0834 -0.6107 O 0 0 0 0 0 0 -0.1429 3.7028 -1.0350 C 0 0 2 0 0 0 -0.9552 3.6770 -1.7621 H 0 0 0 0 0 0 -0.5508 3.0985 0.3405 C 0 0 2 0 0 0 -1.1846 3.7193 0.9758 H 0 0 0 0 0 0 0.8150 2.7188 0.9381 C 0 0 0 0 0 0 1.1907 1.8312 -0.2609 C 0 0 2 0 0 0 2.1400 1.3003 -0.1726 H 0 0 0 0 0 0 1.0602 2.8262 -1.4510 C 0 0 2 0 0 0 0.9044 2.3211 -2.4048 H 0 0 0 0 0 0 2.1890 3.8471 -1.5863 C 0 0 0 0 0 0 3.3455 3.5171 -1.8518 O 0 0 0 0 0 0 -0.0411 0.9477 -0.2939 C 0 0 0 0 0 0 -1.0821 1.7053 0.0654 C 0 0 0 0 0 0 -0.2378 9.8422 -6.1446 O 0 0 0 0 0 0 0.6097 8.0419 -2.0592 H 0 0 0 0 0 0 -0.7437 9.4159 -3.5611 H 0 0 0 0 0 0 1.9507 8.5488 -6.8187 H 0 0 0 0 0 0 3.3238 7.1542 -5.3126 H 0 0 0 0 0 0 3.6574 6.2925 -3.2175 H 0 0 0 0 0 0 2.2019 7.1019 -0.8011 H 0 0 0 0 0 0 3.5755 6.0478 -0.9416 H 0 0 0 0 0 0 0.7282 2.1566 1.8713 H 0 0 0 0 0 0 1.4885 3.5579 1.1197 H 0 0 0 0 0 0 -0.0477 -0.0926 -0.5880 H 0 0 0 0 0 0 -2.1221 1.4169 0.1281 H 0 0 0 0 0 0 -0.9836 10.2463 -5.7293 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 25 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 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 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 33 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 2 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00088772 > 12_R_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > 70.1081 > 8.85027e-05 > 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 > ZINC00088772-254 $$$$ ZINC00089835 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.5468 1.3401 -0.1627 C 0 0 0 0 0 0 0.0485 0.9930 -0.0992 C 0 0 0 0 0 0 -0.6656 1.3208 -1.4229 C 0 0 0 0 0 0 -0.6467 1.6328 1.1115 C 0 0 0 0 0 0 -0.7647 2.9745 1.2983 C 0 0 0 0 0 0 -1.3940 3.5609 2.3941 N 0 0 0 0 0 0 -1.9024 2.7844 3.2984 C 0 0 0 0 0 0 -1.8211 1.3994 3.1767 N 0 0 0 0 0 0 -1.2299 0.7592 2.1485 C 0 0 0 0 0 0 -1.2128 -0.4704 2.1373 O 0 0 0 0 0 0 -2.7747 3.2305 4.8229 S 0 0 0 0 0 0 -2.7313 5.0405 4.7196 C 0 0 0 0 0 0 -3.4260 5.6346 5.9302 C 0 0 0 0 0 0 -4.8122 5.8977 5.8945 C 0 0 0 0 0 0 -5.4574 6.4433 7.0222 C 0 0 0 0 0 0 -4.7216 6.7253 8.1884 C 0 0 0 0 0 0 -3.3399 6.4606 8.2288 C 0 0 0 0 0 0 -2.6919 5.9150 7.1027 C 0 0 0 0 0 0 -5.3426 7.2493 9.2706 F 0 0 0 0 0 0 -0.3019 3.9188 0.4713 O 0 0 0 0 0 0 1.7119 2.4028 -0.3403 H 0 0 0 0 0 0 2.0498 1.0761 0.7681 H 0 0 0 0 0 0 2.0405 0.7940 -0.9669 H 0 0 0 0 0 0 -0.0053 -0.0909 0.0119 H 0 0 0 0 0 0 -0.6112 2.3825 -1.6634 H 0 0 0 0 0 0 -0.2185 0.7743 -2.2536 H 0 0 0 0 0 0 -1.7192 1.0431 -1.3787 H 0 0 0 0 0 0 -2.2238 0.8172 3.8924 H 0 0 0 0 0 0 -1.6962 5.3811 4.6719 H 0 0 0 0 0 0 -3.2225 5.3681 3.8024 H 0 0 0 0 0 0 -5.3869 5.6797 5.0057 H 0 0 0 0 0 0 -6.5180 6.6459 6.9985 H 0 0 0 0 0 0 -2.7815 6.6763 9.1277 H 0 0 0 0 0 0 -1.6318 5.7104 7.1455 H 0 0 0 0 0 0 -0.5266 4.7525 0.8531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00089835 > -6.63742 > 0.000126812 > 1 > ZINC00089835-255 $$$$ ZINC00090076 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9233 -4.4533 2.2764 C 0 0 0 0 0 0 2.2139 -3.3395 1.7633 O 0 0 0 0 0 0 1.1215 -3.5516 1.0013 C 0 0 0 0 0 0 0.7034 -4.6778 0.7262 O 0 0 0 0 0 0 0.4730 -2.2917 0.5274 C 0 0 0 0 0 0 -0.7028 -2.2116 -0.2831 C 0 0 0 0 0 0 -1.0541 -0.8654 -0.5506 C 0 0 0 0 0 0 -2.1239 -0.4543 -1.2893 N 0 0 0 0 0 0 -2.8684 -1.4752 -1.7789 C 0 0 0 0 0 0 -4.0045 -1.1808 -2.5616 C 0 0 0 0 0 0 -4.8106 -2.2037 -3.0935 C 0 0 0 0 0 0 -4.4848 -3.5476 -2.8451 C 0 0 0 0 0 0 -3.3553 -3.8590 -2.0665 C 0 0 0 0 0 0 -2.5360 -2.8465 -1.5254 C 0 0 0 0 0 0 -1.4578 -3.2025 -0.7807 N 0 0 0 0 0 0 -0.0934 -0.0956 0.0902 N 0 0 0 0 0 0 0.7990 -0.9641 0.7298 C 0 0 0 0 0 0 1.8753 -0.4840 1.4778 N 0 0 0 0 0 0 -0.0454 1.3562 0.0904 C 0 0 0 0 0 0 -0.7659 1.9498 1.2841 C 0 0 0 0 0 0 -0.2039 2.7704 2.1854 C 0 0 0 0 0 0 3.7738 -4.1134 2.8669 H 0 0 0 0 0 0 2.2823 -5.0595 2.9181 H 0 0 0 0 0 0 3.2983 -5.0810 1.4670 H 0 0 0 0 0 0 -4.2585 -0.1492 -2.7553 H 0 0 0 0 0 0 -5.6762 -1.9554 -3.6905 H 0 0 0 0 0 0 -5.0977 -4.3403 -3.2493 H 0 0 0 0 0 0 -3.1070 -4.8930 -1.8770 H 0 0 0 0 0 0 2.0489 0.4921 1.6680 H 0 0 0 0 0 0 2.5087 -1.1160 1.9518 H 0 0 0 0 0 0 0.9953 1.6793 0.0612 H 0 0 0 0 0 0 -0.5127 1.7226 -0.8243 H 0 0 0 0 0 0 -1.8061 1.6742 1.3895 H 0 0 0 0 0 0 0.8320 3.0672 2.1106 H 0 0 0 0 0 0 -0.7775 3.1575 3.0152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 17 2 0 0 0 5 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00090076 > 62.0967 > 9.22614e-05 > 1 > ZINC00090076-256 $$$$ ZINC00090665 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.5127 5.2922 1.3783 C 0 0 0 0 0 0 -7.4098 4.3598 0.1604 C 0 0 0 0 0 0 -7.5342 5.1397 -1.1582 C 0 0 0 0 0 0 -6.1263 3.5277 0.1993 C 0 0 0 0 0 0 -4.8865 4.2007 0.1634 C 0 0 0 0 0 0 -3.6719 3.4903 0.2046 C 0 0 0 0 0 0 -3.6994 2.0855 0.2673 C 0 0 0 0 0 0 -4.9233 1.3839 0.3019 C 0 0 0 0 0 0 -6.1411 2.1104 0.2693 C 0 0 0 0 0 0 -7.3291 1.4373 0.3040 O 0 0 0 0 0 0 -4.8978 -0.1443 0.3766 C 0 0 0 0 0 0 -4.2303 -0.7586 -0.8646 C 0 0 0 0 0 0 -4.2347 -0.6339 1.6742 C 0 0 0 0 0 0 -2.4829 4.1190 0.1620 N 0 0 0 0 0 0 -2.0087 5.3375 0.6235 C 0 0 0 0 0 0 -2.7393 6.2878 1.2080 N 0 0 0 0 0 0 -1.9755 7.3996 1.5682 C 0 0 0 0 0 0 -0.6476 7.2763 1.2452 C 0 0 0 0 0 0 -0.3068 5.7510 0.4741 S 0 0 0 0 0 0 -6.7048 6.0242 1.3993 H 0 0 0 0 0 0 -8.4539 5.8423 1.3757 H 0 0 0 0 0 0 -7.4656 4.7244 2.3082 H 0 0 0 0 0 0 -8.2737 3.6999 0.2082 H 0 0 0 0 0 0 -7.5032 4.4648 -2.0142 H 0 0 0 0 0 0 -8.4755 5.6876 -1.2048 H 0 0 0 0 0 0 -6.7272 5.8629 -1.2793 H 0 0 0 0 0 0 -4.8716 5.2779 0.1009 H 0 0 0 0 0 0 -2.7743 1.5307 0.2968 H 0 0 0 0 0 0 -8.0764 2.0119 0.2924 H 0 0 0 0 0 0 -5.9205 -0.5198 0.3931 H 0 0 0 0 0 0 -3.1835 -0.4684 -0.9512 H 0 0 0 0 0 0 -4.2697 -1.8476 -0.8316 H 0 0 0 0 0 0 -4.7405 -0.4397 -1.7741 H 0 0 0 0 0 0 -3.1885 -0.3351 1.7362 H 0 0 0 0 0 0 -4.7484 -0.2279 2.5462 H 0 0 0 0 0 0 -4.2731 -1.7209 1.7479 H 0 0 0 0 0 0 -1.7286 3.5181 -0.1276 H 0 0 0 0 0 0 -2.4614 8.2351 2.0515 H 0 0 0 0 0 0 0.1466 7.9867 1.4140 H 0 0 0 0 0 0 1 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 14 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 M END > ZINC00090665 > -24.2791 > 0.000113234 > 1 > ZINC00090665-257 $$$$ ZINC00090996 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1957 1.9396 -0.9361 C 0 0 0 0 0 0 -0.8923 3.3075 -0.7933 C 0 0 0 0 0 0 0.1719 3.7232 0.0360 C 0 0 0 0 0 0 0.9205 2.7442 0.7364 C 0 0 0 0 0 0 0.6164 1.3755 0.5906 C 0 0 0 0 0 0 -0.4404 0.9737 -0.2457 C 0 0 0 0 0 0 1.3396 0.4319 1.2588 O 0 0 0 0 0 0 0.4049 5.1231 0.1397 N 0 0 0 0 0 0 1.4711 5.7852 0.6242 C 0 0 0 0 0 0 2.5087 5.2426 1.0012 O 0 0 0 0 0 0 1.3790 7.2656 0.5942 C 0 0 0 0 0 0 2.3511 8.2352 0.4920 C 0 0 0 0 0 0 1.8193 9.5645 0.5418 C 0 0 0 0 0 0 0.4568 9.5870 0.6867 C 0 0 0 0 0 0 -0.2083 7.9824 0.7788 S 0 0 0 0 0 0 2.6790 10.7916 0.4374 C 0 0 0 0 0 0 4.1673 10.4789 0.6747 C 0 0 0 0 0 0 4.6175 9.2142 -0.0782 C 0 0 0 0 0 0 3.8267 7.9666 0.3579 C 0 0 0 0 0 0 -2.0081 1.6288 -1.5761 H 0 0 0 0 0 0 -1.4835 4.0330 -1.3330 H 0 0 0 0 0 0 1.7257 3.0294 1.3952 H 0 0 0 0 0 0 -0.6718 -0.0761 -0.3551 H 0 0 0 0 0 0 2.0521 0.7972 1.7614 H 0 0 0 0 0 0 -0.3225 5.7195 -0.2202 H 0 0 0 0 0 0 -0.1967 10.4450 0.7541 H 0 0 0 0 0 0 2.5623 11.2267 -0.5559 H 0 0 0 0 0 0 2.3498 11.5548 1.1434 H 0 0 0 0 0 0 4.7793 11.3353 0.3901 H 0 0 0 0 0 0 4.3333 10.3239 1.7418 H 0 0 0 0 0 0 4.4663 9.3746 -1.1465 H 0 0 0 0 0 0 5.6859 9.0429 0.0573 H 0 0 0 0 0 0 4.0095 7.1562 -0.3489 H 0 0 0 0 0 0 4.2113 7.6165 1.3166 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00090996 > 18.4421 > 0.000120803 > 1 > ZINC00090996-258 $$$$ ZINC00091194 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0043 2.1880 -2.7216 C 0 0 0 0 0 0 -2.0610 2.3668 -1.2281 C 0 0 0 0 0 0 -1.1615 1.9444 -0.2680 C 0 0 0 0 0 0 -1.6719 2.4120 0.9988 C 0 0 0 0 0 0 -1.2442 2.3389 2.3502 C 0 0 0 0 0 0 -1.9857 2.9200 3.3953 C 0 0 0 0 0 0 -3.1875 3.5966 3.1208 C 0 0 0 0 0 0 -3.6440 3.6834 1.7950 C 0 0 0 0 0 0 -2.8976 3.0960 0.7531 C 0 0 0 0 0 0 -3.1252 3.0315 -0.6122 N 0 0 0 0 0 0 -4.2903 3.5947 -1.2822 C 0 0 0 0 0 0 -4.0458 4.9707 -1.8129 C 0 0 0 0 0 0 -3.0909 5.9228 -1.5806 C 0 0 0 0 0 0 -3.4177 7.0316 -2.4093 C 0 0 0 0 0 0 -4.5491 6.6744 -3.0858 C 0 0 0 0 0 0 -4.9445 5.4209 -2.7325 O 0 0 0 0 0 0 -1.5255 2.8213 4.6731 O 0 0 0 0 0 0 0.0548 1.1776 -0.5494 C 0 0 0 0 0 0 0.3758 0.7382 -1.6550 O 0 0 0 0 0 0 0.8150 0.9848 0.5396 O 0 0 0 0 0 0 2.0262 0.2575 0.4297 C 0 0 0 0 0 0 -2.3048 1.1783 -3.0018 H 0 0 0 0 0 0 -2.6414 2.8916 -3.2554 H 0 0 0 0 0 0 -0.9952 2.3530 -3.0988 H 0 0 0 0 0 0 -0.3254 1.8290 2.5940 H 0 0 0 0 0 0 -3.7646 4.0502 3.9138 H 0 0 0 0 0 0 -4.5629 4.2053 1.5792 H 0 0 0 0 0 0 -4.5989 2.9261 -2.0857 H 0 0 0 0 0 0 -5.1276 3.6152 -0.5853 H 0 0 0 0 0 0 -2.2586 5.8263 -0.8980 H 0 0 0 0 0 0 -2.8915 7.9708 -2.4996 H 0 0 0 0 0 0 -5.1729 7.1657 -3.8189 H 0 0 0 0 0 0 -2.0782 3.2376 5.3166 H 0 0 0 0 0 0 2.7110 0.7459 -0.2647 H 0 0 0 0 0 0 2.5127 0.1973 1.4031 H 0 0 0 0 0 0 1.8389 -0.7580 0.0782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00091194 > -3.85891 > 8.07367e-05 > 1 > ZINC00091194-259 $$$$ ZINC00091248 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -10.7157 7.0057 -1.3734 C 0 0 0 0 0 0 -9.3897 6.2361 -1.3455 C 0 0 0 0 0 0 -8.7189 6.2629 0.0351 C 0 0 0 0 0 0 -7.4098 5.4977 0.0449 C 0 0 0 0 0 0 -6.2016 6.1530 -0.2637 C 0 0 0 0 0 0 -4.9880 5.4382 -0.2576 C 0 0 0 0 0 0 -4.9568 4.0601 0.0532 C 0 0 0 0 0 0 -6.1761 3.4145 0.3584 C 0 0 0 0 0 0 -7.3928 4.1237 0.3550 C 0 0 0 0 0 0 -3.6839 3.3141 0.0581 C 0 0 0 0 0 0 -3.6031 2.0149 -0.4904 C 0 0 0 0 0 0 -2.3889 1.3005 -0.4851 C 0 0 0 0 0 0 -1.2233 1.8753 0.0615 C 0 0 0 0 0 0 -1.2990 3.1678 0.6273 C 0 0 0 0 0 0 -2.5163 3.8778 0.6189 C 0 0 0 0 0 0 0.0585 1.0955 0.0716 C 0 0 0 0 0 0 0.0796 -0.1271 0.1421 O 0 0 0 0 0 0 1.1721 1.8010 -0.0759 N 0 0 0 0 0 0 -11.4323 6.5839 -0.6679 H 0 0 0 0 0 0 -10.5690 8.0552 -1.1161 H 0 0 0 0 0 0 -11.1660 6.9676 -2.3657 H 0 0 0 0 0 0 -8.7116 6.6583 -2.0884 H 0 0 0 0 0 0 -9.5662 5.2021 -1.6447 H 0 0 0 0 0 0 -9.3861 5.8370 0.7858 H 0 0 0 0 0 0 -8.5320 7.2927 0.3427 H 0 0 0 0 0 0 -6.2010 7.2047 -0.5106 H 0 0 0 0 0 0 -4.0727 5.9549 -0.5058 H 0 0 0 0 0 0 -6.1809 2.3635 0.6076 H 0 0 0 0 0 0 -8.3120 3.6075 0.5915 H 0 0 0 0 0 0 -4.4793 1.5583 -0.9270 H 0 0 0 0 0 0 -2.3496 0.3050 -0.9054 H 0 0 0 0 0 0 -0.4322 3.6186 1.0872 H 0 0 0 0 0 0 -2.5570 4.8608 1.0649 H 0 0 0 0 0 0 2.0448 1.3006 -0.1060 H 0 0 0 0 0 0 1.1177 2.7968 -0.2028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00091248 > -14.8805 > 7.91566e-05 > 1 > ZINC00091248-260 $$$$ ZINC00091352 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.7768 3.7422 -0.5439 C 0 0 0 0 0 0 -3.7823 3.0143 0.1204 C 0 0 0 0 0 0 -3.4634 1.8080 0.7726 C 0 0 0 0 0 0 -2.1377 1.3307 0.7600 C 0 0 0 0 0 0 -1.1250 2.0558 0.0971 C 0 0 0 0 0 0 -1.4507 3.2675 -0.5580 C 0 0 0 0 0 0 0.1700 1.4820 0.1491 N 0 0 0 0 0 0 1.3357 1.8892 -0.3784 C 0 0 0 0 0 0 1.4906 2.9521 -0.9783 O 0 0 0 0 0 0 2.5016 1.0054 -0.1283 C 0 0 0 0 0 0 3.8494 1.2777 -0.0531 C 0 0 0 0 0 0 4.6433 0.1062 0.1697 C 0 0 0 0 0 0 3.8921 -1.0366 0.2557 C 0 0 0 0 0 0 2.1954 -0.7095 0.0542 S 0 0 0 0 0 0 6.1388 0.1469 0.3006 C 0 0 0 0 0 0 6.7306 1.4691 -0.2198 C 0 0 0 0 0 0 5.9291 2.6897 0.2666 C 0 0 0 0 0 0 4.4623 2.6450 -0.2012 C 0 0 0 0 0 0 -1.8222 0.1582 1.3906 O 0 0 0 0 0 0 -3.0192 4.6680 -1.0457 H 0 0 0 0 0 0 -4.7981 3.3821 0.1286 H 0 0 0 0 0 0 -4.2440 1.2591 1.2777 H 0 0 0 0 0 0 -0.7050 3.8496 -1.0769 H 0 0 0 0 0 0 0.1889 0.6093 0.6572 H 0 0 0 0 0 0 4.2276 -2.0508 0.4176 H 0 0 0 0 0 0 6.4092 0.0263 1.3502 H 0 0 0 0 0 0 6.5954 -0.6903 -0.2285 H 0 0 0 0 0 0 7.7770 1.5522 0.0755 H 0 0 0 0 0 0 6.7189 1.4598 -1.3107 H 0 0 0 0 0 0 5.9528 2.7076 1.3570 H 0 0 0 0 0 0 6.3967 3.6171 -0.0652 H 0 0 0 0 0 0 3.8839 3.3890 0.3481 H 0 0 0 0 0 0 4.4114 2.9440 -1.2489 H 0 0 0 0 0 0 -2.5665 -0.2485 1.8066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00091352 > 1.81717 > 8.6143e-05 > 1 > ZINC00091352-261 $$$$ ZINC00092117 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.9237 6.5669 0.9786 C 0 0 0 0 0 0 2.2989 7.9209 1.0688 C 0 0 0 0 0 0 3.3951 8.3997 0.3297 C 0 0 0 0 0 0 4.1152 7.5237 -0.5045 C 0 0 0 0 0 0 3.7405 6.1693 -0.5959 C 0 0 0 0 0 0 2.6446 5.6767 0.1540 C 0 0 0 0 0 0 2.1945 4.3294 0.1031 N 0 0 0 0 0 0 2.8208 3.2296 -0.3529 C 0 0 0 0 0 0 3.9871 3.2098 -0.7430 O 0 0 0 0 0 0 2.0468 1.9665 -0.2707 C 0 0 0 0 0 0 2.4534 0.6585 -0.1302 C 0 0 0 0 0 0 1.3607 -0.2679 -0.1346 C 0 0 0 0 0 0 0.1443 0.3453 -0.2838 C 0 0 0 0 0 0 0.3063 2.0705 -0.4357 S 0 0 0 0 0 0 1.5475 -1.7504 0.0169 C 0 0 0 0 0 0 3.0059 -2.1789 -0.2260 C 0 0 0 0 0 0 4.0056 -1.2479 0.4830 C 0 0 0 0 0 0 3.8848 0.2096 -0.0001 C 0 0 0 0 0 0 3.7487 9.7122 0.4257 O 0 0 0 0 0 0 1.0793 6.2207 1.5558 H 0 0 0 0 0 0 1.7451 8.5941 1.7066 H 0 0 0 0 0 0 4.9560 7.8755 -1.0832 H 0 0 0 0 0 0 4.3063 5.5282 -1.2548 H 0 0 0 0 0 0 1.2786 4.1555 0.4837 H 0 0 0 0 0 0 -0.8357 -0.1085 -0.3229 H 0 0 0 0 0 0 1.2543 -2.0468 1.0246 H 0 0 0 0 0 0 0.8900 -2.2938 -0.6626 H 0 0 0 0 0 0 3.1497 -3.2122 0.0910 H 0 0 0 0 0 0 3.2107 -2.1550 -1.2973 H 0 0 0 0 0 0 3.8113 -1.2832 1.5558 H 0 0 0 0 0 0 5.0280 -1.6012 0.3453 H 0 0 0 0 0 0 4.4348 0.8631 0.6781 H 0 0 0 0 0 0 4.3757 0.3070 -0.9692 H 0 0 0 0 0 0 4.5039 9.9392 -0.0943 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00092117 > 10.466 > 9.11348e-05 > 1 > ZINC00092117-262 $$$$ ZINC00092324 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.2411 -4.0487 1.0640 C 0 0 0 0 0 0 -3.2247 -4.9519 0.3680 C 0 0 0 0 0 0 -3.4575 -6.3512 0.2777 C 0 0 0 0 0 0 -2.4942 -7.1842 -0.3381 C 0 0 0 0 0 0 -1.3238 -6.6299 -0.8831 C 0 0 0 0 0 0 -1.1042 -5.2451 -0.8206 C 0 0 0 0 0 0 -2.0421 -4.3959 -0.1897 C 0 0 0 0 0 0 -1.8665 -2.9840 -0.1515 N 0 0 0 0 0 0 -0.7289 -2.2683 -0.1652 C 0 0 0 0 0 0 0.3981 -2.7595 -0.2068 O 0 0 0 0 0 0 -1.0116 -0.8439 -0.1071 C 0 0 0 0 0 0 -0.0032 0.0504 -0.0723 C 0 0 0 0 0 0 -0.1336 1.5174 -0.0153 C 0 0 0 0 0 0 -1.3866 2.1748 -0.0134 C 0 0 0 0 0 0 -1.4577 3.5807 0.0448 C 0 0 0 0 0 0 -0.2784 4.3461 0.1024 C 0 0 0 0 0 0 0.9728 3.7025 0.1017 C 0 0 0 0 0 0 1.0421 2.2970 0.0433 C 0 0 0 0 0 0 -2.6838 -8.5333 -0.4155 O 0 0 0 0 0 0 -4.7342 -6.9667 0.8395 C 0 0 0 0 0 0 -4.9741 -3.6836 0.3445 H 0 0 0 0 0 0 -4.7730 -4.5712 1.8580 H 0 0 0 0 0 0 -3.7684 -3.1929 1.5447 H 0 0 0 0 0 0 -0.5861 -7.2550 -1.3632 H 0 0 0 0 0 0 -0.2064 -4.8516 -1.2733 H 0 0 0 0 0 0 -2.7111 -2.4528 -0.0303 H 0 0 0 0 0 0 -2.0347 -0.5054 -0.0931 H 0 0 0 0 0 0 1.0129 -0.3230 -0.0880 H 0 0 0 0 0 0 -2.3095 1.6191 -0.0578 H 0 0 0 0 0 0 -2.4194 4.0728 0.0449 H 0 0 0 0 0 0 -0.3329 5.4244 0.1470 H 0 0 0 0 0 0 1.8810 4.2859 0.1459 H 0 0 0 0 0 0 2.0106 1.8178 0.0440 H 0 0 0 0 0 0 -1.9628 -8.9899 -0.8193 H 0 0 0 0 0 0 -5.6064 -6.3748 0.5640 H 0 0 0 0 0 0 -4.9118 -7.9740 0.4639 H 0 0 0 0 0 0 -4.6760 -7.0239 1.9262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 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 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 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 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 > ZINC00092324 > -7.94751 > 0.000105244 > 1 > ZINC00092324-263 $$$$ ZINC00092361 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.8421 -4.2161 0.3744 C 0 0 0 0 0 0 7.6269 -2.7163 0.2873 C 0 0 0 0 0 0 6.3202 -2.1919 0.3298 C 0 0 0 0 0 0 6.0883 -0.7958 0.2582 C 0 0 0 0 0 0 7.1962 0.0863 0.1201 C 0 0 0 0 0 0 8.5011 -0.4530 0.0725 C 0 0 0 0 0 0 8.7195 -1.8378 0.1587 C 0 0 0 0 0 0 9.9951 -2.3147 0.1117 O 0 0 0 0 0 0 7.0374 1.6078 0.0265 C 0 0 0 0 0 0 7.7663 2.3247 1.1744 C 0 0 0 0 0 0 7.4906 2.1324 -1.3446 C 0 0 0 0 0 0 4.7705 -0.2589 0.2687 N 0 0 0 0 0 0 3.6462 -0.7492 0.8172 C 0 0 0 0 0 0 3.5342 -1.8575 1.3381 O 0 0 0 0 0 0 2.4510 0.1497 0.6776 C 0 0 0 0 0 0 1.1736 -0.4126 0.4617 C 0 0 0 0 0 0 0.0399 0.4145 0.3380 C 0 0 0 0 0 0 0.1736 1.8121 0.4411 C 0 0 0 0 0 0 1.4395 2.3817 0.6760 C 0 0 0 0 0 0 2.5739 1.5549 0.7989 C 0 0 0 0 0 0 8.4555 -4.4619 1.2416 H 0 0 0 0 0 0 6.8955 -4.7481 0.4740 H 0 0 0 0 0 0 8.3393 -4.5819 -0.5242 H 0 0 0 0 0 0 5.4954 -2.8839 0.4076 H 0 0 0 0 0 0 9.3546 0.2000 -0.0314 H 0 0 0 0 0 0 10.0335 -3.2540 0.1933 H 0 0 0 0 0 0 5.9897 1.8822 0.1280 H 0 0 0 0 0 0 8.8437 2.1622 1.1402 H 0 0 0 0 0 0 7.5975 3.4012 1.1362 H 0 0 0 0 0 0 7.4101 1.9709 2.1426 H 0 0 0 0 0 0 6.9327 1.6536 -2.1501 H 0 0 0 0 0 0 7.3314 3.2078 -1.4279 H 0 0 0 0 0 0 8.5499 1.9429 -1.5203 H 0 0 0 0 0 0 4.6677 0.6610 -0.1237 H 0 0 0 0 0 0 1.0648 -1.4863 0.3898 H 0 0 0 0 0 0 -0.9325 -0.0254 0.1690 H 0 0 0 0 0 0 -0.6969 2.4457 0.3502 H 0 0 0 0 0 0 1.5375 3.4537 0.7705 H 0 0 0 0 0 0 3.5317 2.0104 1.0040 H 0 0 0 0 0 0 1 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 12 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 9 11 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 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 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 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 39 1 0 0 0 M END > ZINC00092361 > 0.760673 > 8.15434e-05 > 1 > ZINC00092361-264 $$$$ ZINC00092370 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.1373 -2.3195 0.5343 C 0 0 0 0 0 0 3.9189 -0.8237 0.4007 C 0 0 0 0 0 0 2.6129 -0.2987 0.4536 C 0 0 0 0 0 0 2.3788 1.0940 0.3396 C 0 0 0 0 0 0 3.4816 1.9720 0.1482 C 0 0 0 0 0 0 4.7858 1.4318 0.0901 C 0 0 0 0 0 0 5.0073 0.0506 0.2184 C 0 0 0 0 0 0 6.2821 -0.4272 0.1595 O 0 0 0 0 0 0 3.3171 3.4891 0.0077 C 0 0 0 0 0 0 4.0816 4.2465 1.1055 C 0 0 0 0 0 0 3.7248 3.9655 -1.3948 C 0 0 0 0 0 0 1.0599 1.6262 0.3561 N 0 0 0 0 0 0 -0.0447 1.1504 0.9563 C 0 0 0 0 0 0 -0.1013 0.1156 1.6172 O 0 0 0 0 0 0 -1.2519 2.0251 0.7786 C 0 0 0 0 0 0 -1.1654 3.3952 1.1233 C 0 0 0 0 0 0 -2.2818 4.2426 0.9883 C 0 0 0 0 0 0 -3.4992 3.7266 0.5090 C 0 0 0 0 0 0 -3.5970 2.3650 0.1664 C 0 0 0 0 0 0 -2.4844 1.5095 0.2980 C 0 0 0 0 0 0 -2.6737 -0.1416 -0.1846 Cl 0 0 0 0 0 0 4.7700 -2.5356 1.3955 H 0 0 0 0 0 0 3.1934 -2.8478 0.6731 H 0 0 0 0 0 0 4.6145 -2.7160 -0.3622 H 0 0 0 0 0 0 1.7886 -0.9861 0.5729 H 0 0 0 0 0 0 5.6362 2.0810 -0.0551 H 0 0 0 0 0 0 6.3228 -1.3633 0.2715 H 0 0 0 0 0 0 2.2726 3.7654 0.1351 H 0 0 0 0 0 0 5.1579 4.0857 1.0409 H 0 0 0 0 0 0 3.9080 5.3206 1.0362 H 0 0 0 0 0 0 3.7593 3.9252 2.0966 H 0 0 0 0 0 0 3.1416 3.4591 -2.1647 H 0 0 0 0 0 0 3.5625 5.0374 -1.5104 H 0 0 0 0 0 0 4.7780 3.7692 -1.5977 H 0 0 0 0 0 0 0.9395 2.5142 -0.1005 H 0 0 0 0 0 0 -0.2427 3.7996 1.5153 H 0 0 0 0 0 0 -2.2077 5.2861 1.2610 H 0 0 0 0 0 0 -4.3596 4.3722 0.4066 H 0 0 0 0 0 0 -4.5317 1.9697 -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 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 12 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 9 10 1 0 0 0 9 11 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 M END > ZINC00092370 > 6.53423 > 8.34929e-05 > 1 > ZINC00092370-265 $$$$ ZINC00092695 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.0664 2.6938 -0.0705 C 0 0 0 0 0 0 3.8548 1.3042 -0.1337 C 0 0 0 0 0 0 2.5511 0.7748 -0.0375 C 0 0 0 0 0 0 1.4452 1.6443 0.1491 C 0 0 0 0 0 0 1.6695 3.0391 0.1991 C 0 0 0 0 0 0 2.9718 3.5614 0.0913 C 0 0 0 0 0 0 3.2248 5.2659 0.1591 Cl 0 0 0 0 0 0 0.0239 1.0972 0.2666 C 0 0 0 0 0 0 -0.7213 1.6197 1.5133 C 0 0 0 0 0 0 -2.1314 1.0134 1.6123 C 0 0 0 0 0 0 -2.9435 1.2828 0.3348 C 0 0 0 0 0 0 -2.2048 0.7721 -0.9132 C 0 0 0 0 0 0 -0.7924 1.3721 -1.0110 C 0 0 0 0 0 0 2.3867 -0.5879 -0.1080 O 0 0 0 0 0 0 1.9923 -1.1726 -1.2919 C 0 0 0 0 0 0 1.3196 -2.4046 -1.2475 C 0 0 0 0 0 0 0.9034 -2.9909 -2.4524 C 0 0 0 0 0 0 1.1766 -2.3236 -3.6618 C 0 0 0 0 0 0 1.8631 -1.0918 -3.5990 C 0 0 0 0 0 0 2.2643 -0.5270 -2.4468 N 0 0 0 0 0 0 0.7936 -2.8481 -4.8384 N 0 0 0 0 0 0 5.0654 3.0950 -0.1537 H 0 0 0 0 0 0 4.6934 0.6379 -0.2716 H 0 0 0 0 0 0 0.8423 3.7224 0.3152 H 0 0 0 0 0 0 0.0860 0.0158 0.3849 H 0 0 0 0 0 0 -0.1535 1.3774 2.4126 H 0 0 0 0 0 0 -0.8065 2.7059 1.4852 H 0 0 0 0 0 0 -2.6525 1.4240 2.4781 H 0 0 0 0 0 0 -2.0572 -0.0620 1.7797 H 0 0 0 0 0 0 -3.1285 2.3537 0.2375 H 0 0 0 0 0 0 -3.9225 0.8077 0.4084 H 0 0 0 0 0 0 -2.7748 1.0168 -1.8103 H 0 0 0 0 0 0 -2.1369 -0.3162 -0.8800 H 0 0 0 0 0 0 -0.8624 2.4463 -1.1862 H 0 0 0 0 0 0 -0.2772 0.9531 -1.8766 H 0 0 0 0 0 0 1.1241 -2.8854 -0.3016 H 0 0 0 0 0 0 0.3815 -3.9364 -2.4434 H 0 0 0 0 0 0 2.0962 -0.5435 -4.5002 H 0 0 0 0 0 0 0.3428 -3.7500 -4.9040 H 0 0 0 0 0 0 1.0195 -2.3958 -5.7145 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 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 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 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00092695 > -5.24089 > 9.05251e-05 > 1 > ZINC00092695-266 $$$$ ZINC00092695 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0296 2.5473 -0.0979 C 0 0 0 0 0 0 3.7596 1.1662 -0.1045 C 0 0 0 0 0 0 2.4311 0.7005 -0.0153 C 0 0 0 0 0 0 1.3613 1.6232 0.1061 C 0 0 0 0 0 0 1.6464 3.0075 0.1036 C 0 0 0 0 0 0 2.9719 3.4685 0.0015 C 0 0 0 0 0 0 3.2976 5.1598 -0.0066 Cl 0 0 0 0 0 0 -0.0854 1.1522 0.2499 C 0 0 0 0 0 0 -0.7325 1.6521 1.5580 C 0 0 0 0 0 0 -2.1755 1.1397 1.6993 C 0 0 0 0 0 0 -3.0270 1.5306 0.4808 C 0 0 0 0 0 0 -2.3871 1.0408 -0.8281 C 0 0 0 0 0 0 -0.9439 1.5531 -0.9676 C 0 0 0 0 0 0 2.2015 -0.6527 -0.0568 O 0 0 0 0 0 0 1.9352 -1.2650 -1.2613 C 0 0 0 0 0 0 1.6687 -2.6460 -1.3274 C 0 0 0 0 0 0 1.3914 -3.2402 -2.5754 C 0 0 0 0 0 0 1.3860 -2.4345 -3.7379 C 0 0 0 0 0 0 1.6601 -1.0540 -3.6152 C 0 0 0 0 0 0 1.1242 -2.9701 -4.9393 N 0 0 0 0 0 0 5.0476 2.9057 -0.1621 H 0 0 0 0 0 0 4.5814 0.4669 -0.1703 H 0 0 0 0 0 0 0.8493 3.7323 0.1914 H 0 0 0 0 0 0 -0.0914 0.0640 0.3066 H 0 0 0 0 0 0 -0.1437 1.3241 2.4160 H 0 0 0 0 0 0 -0.7400 2.7422 1.5918 H 0 0 0 0 0 0 -2.6244 1.5422 2.6088 H 0 0 0 0 0 0 -2.1738 0.0550 1.8148 H 0 0 0 0 0 0 -3.1446 2.6151 0.4496 H 0 0 0 0 0 0 -4.0325 1.1191 0.5824 H 0 0 0 0 0 0 -2.9858 1.3748 -1.6768 H 0 0 0 0 0 0 -2.3995 -0.0496 -0.8534 H 0 0 0 0 0 0 -0.9613 2.6392 -1.0730 H 0 0 0 0 0 0 -0.5089 1.1620 -1.8866 H 0 0 0 0 0 0 1.6763 -3.2433 -0.4257 H 0 0 0 0 0 0 1.1857 -4.3008 -2.6315 H 0 0 0 0 0 0 1.6780 -0.3594 -4.4450 H 0 0 0 0 0 0 0.9275 -3.9566 -5.0694 H 0 0 0 0 0 0 1.1156 -2.4330 -5.7991 H 0 0 0 0 0 0 1.9208 -0.5287 -2.3985 N 0 3 0 0 0 0 2.1151 0.4717 -2.3188 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 14 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 8 13 1 0 0 0 8 9 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 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 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 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 19 40 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00092695 > 36.4355 > 4.77455e-05 > 1 > ZINC00092695-267 $$$$ ZINC00093526 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.8201 4.1876 1.0291 C 0 0 0 0 0 0 -2.0420 3.0761 1.7091 C 0 0 0 0 0 0 -1.3636 3.3379 2.9179 C 0 0 0 0 0 0 -0.6452 2.3003 3.5441 C 0 0 0 0 0 0 -0.5790 1.0098 2.9838 C 0 0 0 0 0 0 -1.2580 0.7494 1.7754 C 0 0 0 0 0 0 -1.9881 1.7811 1.1422 C 0 0 0 0 0 0 -2.6424 1.5209 -0.0259 O 0 0 0 0 0 0 -1.2007 -0.6351 1.1583 C 0 0 0 0 0 0 0.0593 2.5741 4.8062 C 0 0 0 0 0 0 -0.6136 2.9863 6.0610 C 0 0 0 0 0 0 -2.0204 3.1011 6.1561 C 0 0 0 0 0 0 -2.6230 3.4972 7.3661 C 0 0 0 0 0 0 -1.8271 3.7765 8.4927 C 0 0 0 0 0 0 -0.4270 3.6529 8.4115 C 0 0 0 0 0 0 0.1827 3.2546 7.2010 C 0 0 0 0 0 0 1.6753 3.0979 7.1064 C 0 0 0 0 0 0 2.4062 3.3360 8.0691 O 0 0 0 0 0 0 2.1331 2.6748 5.8992 N 0 0 0 0 0 0 1.3465 2.4271 4.7867 N 0 0 0 0 0 0 3.5651 2.4689 5.6981 C 0 0 0 0 0 0 -2.4162 4.3803 0.0348 H 0 0 0 0 0 0 -2.7659 5.1163 1.5978 H 0 0 0 0 0 0 -3.8713 3.9136 0.9347 H 0 0 0 0 0 0 -1.3898 4.3232 3.3611 H 0 0 0 0 0 0 -0.0143 0.2312 3.4765 H 0 0 0 0 0 0 -3.0764 2.2804 -0.3787 H 0 0 0 0 0 0 -2.2061 -1.0466 1.0674 H 0 0 0 0 0 0 -0.7635 -0.5821 0.1610 H 0 0 0 0 0 0 -0.6025 -1.3205 1.7584 H 0 0 0 0 0 0 -2.6513 2.8822 5.3070 H 0 0 0 0 0 0 -3.6981 3.5836 7.4308 H 0 0 0 0 0 0 -2.2891 4.0792 9.4218 H 0 0 0 0 0 0 0.1827 3.8591 9.2806 H 0 0 0 0 0 0 3.9474 1.7296 6.4034 H 0 0 0 0 0 0 3.7920 2.1169 4.6908 H 0 0 0 0 0 0 4.1099 3.4006 5.8569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00093526 > 25.5345 > 5.54001e-05 > 1 > ZINC00093526-268 $$$$ ZINC00093895 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9458 -0.5295 1.1571 C 0 0 0 0 0 0 2.2007 0.7896 0.4486 C 0 0 0 0 0 0 3.5002 1.0849 -0.0124 C 0 0 0 0 0 0 3.7611 2.2999 -0.6716 C 0 0 0 0 0 0 2.7236 3.2273 -0.8767 C 0 0 0 0 0 0 1.4187 2.9477 -0.4213 C 0 0 0 0 0 0 1.1588 1.7307 0.2561 C 0 0 0 0 0 0 -0.1638 1.4217 0.6680 N 0 0 0 0 0 0 -0.7286 1.6937 1.8751 C 0 0 0 0 0 0 0.0530 2.4275 3.1620 S 0 0 0 0 0 0 -2.0071 1.2331 1.8694 N 0 0 0 0 0 0 -3.0191 1.4569 2.8321 C 0 0 0 0 0 0 -3.6191 0.3116 3.3929 C 0 0 0 0 0 0 -4.6625 0.4693 4.3219 C 0 0 0 0 0 0 -5.0917 1.7669 4.6436 C 0 0 0 0 0 0 -4.4566 2.8521 4.0162 C 0 0 0 0 0 0 -3.4674 2.6981 3.1166 N 0 0 0 0 0 0 -4.8655 4.2775 4.3131 C 0 0 0 0 0 0 0.3166 3.9681 -0.6492 C 0 0 0 0 0 0 1.1403 -1.0784 0.6701 H 0 0 0 0 0 0 2.8336 -1.1619 1.1558 H 0 0 0 0 0 0 1.6645 -0.3486 2.1950 H 0 0 0 0 0 0 4.3064 0.3823 0.1401 H 0 0 0 0 0 0 4.7600 2.5223 -1.0182 H 0 0 0 0 0 0 2.9377 4.1577 -1.3820 H 0 0 0 0 0 0 -0.7446 1.0253 -0.0506 H 0 0 0 0 0 0 -2.2887 0.6525 1.1010 H 0 0 0 0 0 0 -3.2706 -0.6787 3.1416 H 0 0 0 0 0 0 -5.1250 -0.3920 4.7811 H 0 0 0 0 0 0 -5.8870 1.9225 5.3578 H 0 0 0 0 0 0 -5.5692 4.6303 3.5597 H 0 0 0 0 0 0 -5.3365 4.3536 5.2928 H 0 0 0 0 0 0 -3.9944 4.9337 4.3046 H 0 0 0 0 0 0 -0.0648 4.3279 0.3072 H 0 0 0 0 0 0 0.6785 4.8296 -1.2102 H 0 0 0 0 0 0 -0.5089 3.5252 -1.2058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00093895 > -19.8759 > 0.000124711 > 1 > ZINC00093895-269 $$$$ ZINC00094910 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2221 4.1387 -0.4444 C 0 0 0 0 0 0 1.0292 3.3989 -0.2328 O 0 0 0 0 0 0 1.1178 2.0288 -0.0989 C 0 0 0 0 0 0 2.3428 1.3171 -0.1389 C 0 0 0 0 0 0 2.3621 -0.0832 0.0038 C 0 0 0 0 0 0 1.1524 -0.7860 0.1878 C 0 0 0 0 0 0 -0.0698 -0.0880 0.2220 C 0 0 0 0 0 0 -0.0950 1.3231 0.0834 C 0 0 0 0 0 0 -1.2542 2.0716 0.1118 O 0 0 0 0 0 0 -2.4913 1.4038 0.3066 C 0 0 0 0 0 0 1.1635 -2.1972 0.3116 N 0 0 0 0 0 0 2.2672 -2.9317 0.5014 C 0 0 0 0 0 0 2.2224 -4.1565 0.5465 O 0 0 0 0 0 0 3.5916 -2.1901 0.7067 C 0 0 0 0 0 0 3.6750 -0.8556 -0.0685 C 0 0 1 0 0 0 4.4074 -0.2391 0.4539 H 0 0 0 0 0 0 4.1703 -1.0390 -1.5032 C 0 0 0 0 0 0 3.2892 -1.4472 -2.5315 C 0 0 0 0 0 0 3.7577 -1.6174 -3.8487 C 0 0 0 0 0 0 5.1124 -1.3826 -4.1500 C 0 0 0 0 0 0 5.9966 -0.9787 -3.1317 C 0 0 0 0 0 0 5.5298 -0.8083 -1.8145 C 0 0 0 0 0 0 6.3983 -0.4229 -0.8493 F 0 0 0 0 0 0 2.9104 4.0344 0.3953 H 0 0 0 0 0 0 2.7225 3.8344 -1.3647 H 0 0 0 0 0 0 1.9760 5.1963 -0.5382 H 0 0 0 0 0 0 3.2831 1.8248 -0.2876 H 0 0 0 0 0 0 -0.9806 -0.6490 0.3585 H 0 0 0 0 0 0 -2.6944 0.6974 -0.4993 H 0 0 0 0 0 0 -2.5165 0.8814 1.2638 H 0 0 0 0 0 0 -3.2973 2.1375 0.3113 H 0 0 0 0 0 0 0.2903 -2.6980 0.2563 H 0 0 0 0 0 0 4.4395 -2.8362 0.4771 H 0 0 0 0 0 0 3.6468 -1.9801 1.7750 H 0 0 0 0 0 0 2.2470 -1.6328 -2.3174 H 0 0 0 0 0 0 3.0766 -1.9296 -4.6278 H 0 0 0 0 0 0 5.4738 -1.5138 -5.1597 H 0 0 0 0 0 0 7.0376 -0.7997 -3.3562 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 15 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 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 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 M END > ZINC00094910 > 15_R_17_5_14_16 > 10.7969 > 0.000100552 > 1 > 15_R_17_5_14_16 > 15_R_17_5_14_16 > ZINC00094910-270 $$$$ ZINC00094915 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3294 5.4602 4.4958 C 0 0 0 0 0 0 -1.4199 6.0365 3.2017 O 0 0 0 0 0 0 -1.3073 5.2107 2.1025 C 0 0 0 0 0 0 -1.0830 3.8142 2.1938 C 0 0 0 0 0 0 -0.9787 3.0285 1.0305 C 0 0 0 0 0 0 -1.0988 3.6346 -0.2382 C 0 0 0 0 0 0 -1.3285 5.0200 -0.3382 C 0 0 0 0 0 0 -1.4298 5.8174 0.8301 C 0 0 0 0 0 0 -1.6492 7.1798 0.8070 O 0 0 0 0 0 0 -1.7641 7.8297 -0.4495 C 0 0 0 0 0 0 -1.0151 2.8459 -1.4120 N 0 0 0 0 0 0 -0.5960 1.5743 -1.4412 C 0 0 0 0 0 0 -0.5966 0.9227 -2.4803 O 0 0 0 0 0 0 -0.0697 0.9660 -0.1377 C 0 0 0 0 0 0 -0.7672 1.5212 1.1248 C 0 0 2 0 0 0 -0.0728 1.3735 1.9526 H 0 0 0 0 0 0 -2.0532 0.7679 1.4654 C 0 0 0 0 0 0 -3.2682 1.0650 0.8052 C 0 0 0 0 0 0 -4.4458 0.3613 1.1239 C 0 0 0 0 0 0 -4.4193 -0.6477 2.1049 C 0 0 0 0 0 0 -3.2134 -0.9516 2.7648 C 0 0 0 0 0 0 -2.0354 -0.2491 2.4472 C 0 0 0 0 0 0 -0.8854 -0.5600 3.0915 F 0 0 0 0 0 0 -1.4481 6.2423 5.2455 H 0 0 0 0 0 0 -2.1173 4.7240 4.6608 H 0 0 0 0 0 0 -0.3567 4.9941 4.6579 H 0 0 0 0 0 0 -0.9963 3.3202 3.1490 H 0 0 0 0 0 0 -1.4218 5.4580 -1.3193 H 0 0 0 0 0 0 -0.8536 7.7206 -1.0401 H 0 0 0 0 0 0 -2.6145 7.4510 -1.0181 H 0 0 0 0 0 0 -1.9253 8.8954 -0.2879 H 0 0 0 0 0 0 -1.2846 3.2543 -2.2936 H 0 0 0 0 0 0 -0.1151 -0.1230 -0.1698 H 0 0 0 0 0 0 0.9878 1.2276 -0.0988 H 0 0 0 0 0 0 -3.3059 1.8353 0.0492 H 0 0 0 0 0 0 -5.3695 0.5957 0.6139 H 0 0 0 0 0 0 -5.3214 -1.1894 2.3499 H 0 0 0 0 0 0 -3.1863 -1.7265 3.5164 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 15 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 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 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 M END > ZINC00094915 > 15_S_17_5_14_16 > 10.7969 > 4.68746e-05 > 1 > 15_S_17_5_14_16 > 15_S_17_5_14_16 > ZINC00094915-271 $$$$ ZINC00098047 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2940 0.7876 -5.7564 C 0 0 0 0 0 0 2.8331 -0.3222 -4.8461 C 0 0 0 0 0 0 3.0982 0.1590 -3.4534 C 0 0 0 0 0 0 4.2974 0.5644 -3.0588 N 0 0 0 0 0 0 4.1228 0.9688 -1.7432 C 0 0 0 0 0 0 2.8032 0.8240 -1.3840 C 0 0 0 0 0 0 2.1506 0.2844 -2.4991 N 0 0 0 0 0 0 0.7359 -0.0407 -2.6103 C 0 0 0 0 0 0 2.1651 1.1750 -0.0688 C 0 0 1 0 0 0 2.8592 1.8007 0.4947 H 0 0 0 0 0 0 0.8733 1.9990 -0.2003 C 0 0 0 0 0 0 -0.3505 1.4531 0.2620 C 0 0 0 0 0 0 -1.5576 2.1623 0.1390 C 0 0 0 0 0 0 -1.5635 3.4384 -0.4449 C 0 0 0 0 0 0 -0.3603 4.0131 -0.8958 C 0 0 0 0 0 0 0.8677 3.3056 -0.7725 C 0 0 0 0 0 0 2.0520 3.9385 -1.2268 C 0 0 0 0 0 0 2.0150 5.2247 -1.7976 C 0 0 0 0 0 0 0.7929 5.9074 -1.9206 C 0 0 0 0 0 0 -0.3924 5.3020 -1.4679 C 0 0 0 0 0 0 2.0170 0.0080 0.7109 O 0 0 0 0 0 0 1.3486 1.1808 -5.3824 H 0 0 0 0 0 0 3.0001 1.6170 -5.8127 H 0 0 0 0 0 0 2.1292 0.4185 -6.7684 H 0 0 0 0 0 0 3.7711 -0.6967 -5.2577 H 0 0 0 0 0 0 2.1599 -1.1777 -4.8274 H 0 0 0 0 0 0 4.9510 1.3483 -1.1620 H 0 0 0 0 0 0 0.1667 0.8721 -2.7899 H 0 0 0 0 0 0 0.5462 -0.7353 -3.4258 H 0 0 0 0 0 0 0.3846 -0.5058 -1.6906 H 0 0 0 0 0 0 -0.3821 0.4771 0.7220 H 0 0 0 0 0 0 -2.4799 1.7276 0.4964 H 0 0 0 0 0 0 -2.4951 3.9779 -0.5357 H 0 0 0 0 0 0 3.0144 3.4591 -1.1514 H 0 0 0 0 0 0 2.9289 5.6873 -2.1416 H 0 0 0 0 0 0 0.7648 6.8949 -2.3581 H 0 0 0 0 0 0 -1.3277 5.8345 -1.5605 H 0 0 0 0 0 0 1.5769 -0.6310 0.1747 H 0 0 0 0 0 0 1 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 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 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 11 1 0 0 0 9 21 1 0 0 0 11 16 2 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 32 1 0 0 0 14 15 2 0 0 0 14 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00098047 > 9_R_21_6_11_10 > 7.32466 > 9.23881e-05 > 1 > 9_R_21_6_11_10 > 9_R_21_6_11_10 > ZINC00098047-272 $$$$ ZINC00098047 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.9869 0.4002 -5.8642 C 0 0 0 0 0 0 2.8764 -0.4544 -4.9519 C 0 0 0 0 0 0 3.0878 0.1558 -3.5967 C 0 0 0 0 0 0 4.0755 1.2261 -1.9229 C 0 0 0 0 0 0 2.8062 0.9066 -1.5069 C 0 0 0 0 0 0 2.2255 0.2287 -2.5643 N 0 0 0 0 0 0 0.8694 -0.3420 -2.6171 C 0 0 0 0 0 0 2.1342 1.1905 -0.1897 C 0 0 1 0 0 0 2.8235 1.7747 0.4218 H 0 0 0 0 0 0 0.8569 2.0225 -0.3461 C 0 0 0 0 0 0 -0.4016 1.4107 -0.1215 C 0 0 0 0 0 0 -1.5980 2.1285 -0.2875 C 0 0 0 0 0 0 -1.5576 3.4753 -0.6795 C 0 0 0 0 0 0 -0.3204 4.1109 -0.8955 C 0 0 0 0 0 0 0.8977 3.3969 -0.7235 C 0 0 0 0 0 0 2.1165 4.0917 -0.9323 C 0 0 0 0 0 0 2.1216 5.4471 -1.3137 C 0 0 0 0 0 0 0.9093 6.1349 -1.4914 C 0 0 0 0 0 0 -0.3093 5.4673 -1.2800 C 0 0 0 0 0 0 1.9448 -0.0052 0.5338 O 0 0 0 0 0 0 0.9895 0.5359 -5.4447 H 0 0 0 0 0 0 2.4160 1.3893 -6.0289 H 0 0 0 0 0 0 1.8675 -0.0715 -6.8406 H 0 0 0 0 0 0 3.8588 -0.5903 -5.4063 H 0 0 0 0 0 0 2.4607 -1.4528 -4.8117 H 0 0 0 0 0 0 4.8706 1.7453 -1.4035 H 0 0 0 0 0 0 0.1525 0.4559 -2.8143 H 0 0 0 0 0 0 0.7848 -1.0997 -3.3940 H 0 0 0 0 0 0 0.6364 -0.8160 -1.6640 H 0 0 0 0 0 0 -0.4729 0.3726 0.1700 H 0 0 0 0 0 0 -2.5505 1.6468 -0.1150 H 0 0 0 0 0 0 -2.4826 4.0207 -0.8049 H 0 0 0 0 0 0 3.0745 3.6214 -0.7933 H 0 0 0 0 0 0 3.0565 5.9688 -1.4624 H 0 0 0 0 0 0 0.9114 7.1771 -1.7793 H 0 0 0 0 0 0 -1.2373 6.0067 -1.4088 H 0 0 0 0 0 0 1.5970 0.2156 1.3883 H 0 0 0 0 0 0 4.2103 0.7651 -3.2038 N 0 3 0 0 0 0 5.0407 0.8667 -3.7775 H 0 0 0 0 0 0 1 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 6 1 0 0 0 3 38 2 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 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 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00098047 > 8_R_20_5_10_9 > 37.4034 > 0.000134951 > 1 > 8_R_20_5_10_9 > 8_R_20_5_10_9 > ZINC00098047-273 $$$$ ZINC00099105 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.8533 0.5734 -0.1825 C 0 0 0 0 0 0 -0.5813 0.9524 0.1310 C 0 0 0 0 0 0 -0.9330 2.2156 0.4208 C 0 0 0 0 0 0 -1.5957 -0.1779 0.1028 C 0 0 0 0 0 0 -1.8403 -0.7184 -1.3202 C 0 0 0 0 0 0 -2.9273 -1.8117 -1.4281 C 0 0 1 0 0 0 -4.1904 -1.3251 -0.9223 N 0 0 0 0 0 0 -5.1430 -1.3059 -1.8439 C 0 0 0 0 0 0 -6.2937 -0.9311 -1.6424 O 0 0 0 0 0 0 -4.5987 -1.7645 -2.9852 N 0 0 0 0 0 0 -3.2482 -2.0995 -2.8252 N 0 0 1 0 0 0 -5.2302 -1.9416 -4.2548 C 0 0 0 0 0 0 -4.7420 -2.9266 -5.1470 C 0 0 0 0 0 0 -5.3335 -3.1082 -6.4124 C 0 0 0 0 0 0 -6.4183 -2.3032 -6.8058 C 0 0 0 0 0 0 -6.9094 -1.3159 -5.9319 C 0 0 0 0 0 0 -6.3184 -1.1339 -4.6664 C 0 0 0 0 0 0 -2.5303 -3.0978 -0.6835 C 0 0 0 0 0 0 1.1924 -0.2174 0.4871 H 0 0 0 0 0 0 0.9469 0.2189 -1.2087 H 0 0 0 0 0 0 1.5246 1.4245 -0.0628 H 0 0 0 0 0 0 -0.2032 3.0120 0.4400 H 0 0 0 0 0 0 -1.9571 2.4785 0.6435 H 0 0 0 0 0 0 -1.2415 -0.9710 0.7612 H 0 0 0 0 0 0 -2.5322 0.1806 0.5312 H 0 0 0 0 0 0 -2.1126 0.1225 -1.9609 H 0 0 0 0 0 0 -0.9074 -1.1096 -1.7277 H 0 0 0 0 0 0 -4.3490 -1.0333 0.0275 H 0 0 0 0 0 0 -2.6914 -1.5151 -3.4459 H 0 0 0 0 0 0 -3.9154 -3.5613 -4.8634 H 0 0 0 0 0 0 -4.9549 -3.8682 -7.0801 H 0 0 0 0 0 0 -6.8738 -2.4429 -7.7757 H 0 0 0 0 0 0 -7.7415 -0.6948 -6.2299 H 0 0 0 0 0 0 -6.7129 -0.3629 -4.0204 H 0 0 0 0 0 0 -2.4198 -2.9343 0.3883 H 0 0 0 0 0 0 -3.2807 -3.8789 -0.8148 H 0 0 0 0 0 0 -1.5847 -3.4919 -1.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00099105 > 6_S_11_7_5_18 > 7.93111 > 9.9263e-05 > 1 > 6_S_11_7_5_18 > 11_S_10_6_29 > 6_S_11_7_5_18 > 11_S_10_6_29 > ZINC00099105-274 $$$$ ZINC00099109 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7043 1.0011 -1.1004 C 0 0 0 0 0 0 0.5536 0.6090 -0.3493 C 0 0 0 0 0 0 0.7374 -0.6346 0.1229 C 0 0 0 0 0 0 1.5898 1.7033 -0.1575 C 0 0 0 0 0 0 2.2633 2.1212 -1.4802 C 0 0 0 0 0 0 3.3676 3.1944 -1.3459 C 0 0 2 0 0 0 2.8487 4.3714 -0.6876 N 0 0 0 0 0 0 2.8399 5.4396 -1.4726 C 0 0 0 0 0 0 2.4140 6.5406 -1.1387 O 0 0 0 0 0 0 3.3741 5.0698 -2.6503 N 0 0 0 0 0 0 3.7450 3.7191 -2.6573 N 0 0 1 0 0 0 3.5625 5.8659 -3.8220 C 0 0 0 0 0 0 3.5713 5.2459 -5.0948 C 0 0 0 0 0 0 3.7744 6.0049 -6.2638 C 0 0 0 0 0 0 3.9775 7.3944 -6.1761 C 0 0 0 0 0 0 3.9782 8.0227 -4.9172 C 0 0 0 0 0 0 3.7750 7.2643 -3.7478 C 0 0 0 0 0 0 4.5990 2.6705 -0.5867 C 0 0 0 0 0 0 -1.1790 1.8598 -0.6248 H 0 0 0 0 0 0 -0.4752 1.2642 -2.1329 H 0 0 0 0 0 0 -1.4279 0.1855 -1.1186 H 0 0 0 0 0 0 1.6353 -0.9073 0.6582 H 0 0 0 0 0 0 -0.0075 -1.4044 -0.0178 H 0 0 0 0 0 0 1.1006 2.5572 0.3119 H 0 0 0 0 0 0 2.3420 1.3539 0.5493 H 0 0 0 0 0 0 2.6789 1.2376 -1.9671 H 0 0 0 0 0 0 1.4968 2.4953 -2.1605 H 0 0 0 0 0 0 2.4740 4.3826 0.2462 H 0 0 0 0 0 0 4.7528 3.6587 -2.7888 H 0 0 0 0 0 0 3.4098 4.1819 -5.1872 H 0 0 0 0 0 0 3.7717 5.5193 -7.2288 H 0 0 0 0 0 0 4.1318 7.9777 -7.0725 H 0 0 0 0 0 0 4.1346 9.0891 -4.8447 H 0 0 0 0 0 0 3.7880 7.7739 -2.7953 H 0 0 0 0 0 0 5.0118 1.7845 -1.0706 H 0 0 0 0 0 0 5.3910 3.4197 -0.5463 H 0 0 0 0 0 0 4.3622 2.4016 0.4424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00099109 > 6_R_11_7_5_18 > 8.04395 > 7.08741e-05 > 1 > 6_R_11_7_5_18 > 11_S_10_6_29 > 6_R_11_7_5_18 > 11_S_10_6_29 > ZINC00099109-275 $$$$ ZINC00100029 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.3212 -3.4867 0.4492 C 0 0 0 0 0 0 6.1542 -2.5231 0.3877 C 0 0 0 0 0 0 5.0965 -2.6295 1.3121 C 0 0 0 0 0 0 4.0121 -1.7333 1.2526 C 0 0 0 0 0 0 3.9734 -0.7169 0.2741 C 0 0 0 0 0 0 5.0326 -0.6223 -0.6605 C 0 0 0 0 0 0 6.1165 -1.5192 -0.6002 C 0 0 0 0 0 0 2.8371 0.1364 0.2652 N 0 0 0 0 0 0 2.6698 1.3363 -0.3187 C 0 0 0 0 0 0 3.5526 1.9600 -0.9101 O 0 0 0 0 0 0 1.2916 1.9236 -0.1301 C 0 0 0 0 0 0 0.1669 1.0851 -0.3252 C 0 0 0 0 0 0 -1.1447 1.5751 -0.1702 C 0 0 0 0 0 0 -1.3458 2.9217 0.1832 C 0 0 0 0 0 0 -0.2422 3.7732 0.3666 C 0 0 0 0 0 0 1.0734 3.2920 0.2068 C 0 0 0 0 0 0 2.0777 4.1637 0.3975 N 0 0 0 0 0 0 -2.3315 0.6579 -0.3828 C 0 0 0 0 0 0 7.1256 -4.3552 -0.1800 H 0 0 0 0 0 0 8.2379 -3.0095 0.1012 H 0 0 0 0 0 0 7.4894 -3.8315 1.4698 H 0 0 0 0 0 0 5.1122 -3.3983 2.0711 H 0 0 0 0 0 0 3.2134 -1.8324 1.9730 H 0 0 0 0 0 0 5.0339 0.1265 -1.4384 H 0 0 0 0 0 0 6.9175 -1.4310 -1.3198 H 0 0 0 0 0 0 2.0494 -0.1640 0.8150 H 0 0 0 0 0 0 0.3086 0.0533 -0.6135 H 0 0 0 0 0 0 -2.3451 3.3117 0.3102 H 0 0 0 0 0 0 -0.4188 4.8046 0.6352 H 0 0 0 0 0 0 1.8796 5.1500 0.3234 H 0 0 0 0 0 0 2.9744 3.8954 0.0018 H 0 0 0 0 0 0 -2.5796 0.1413 0.5445 H 0 0 0 0 0 0 -3.2071 1.2216 -0.7063 H 0 0 0 0 0 0 -2.1144 -0.0894 -1.1466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00100029 > 26.5866 > 0.000117894 > 1 > ZINC00100029-276 $$$$ ZINC00102050 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3757 0.7755 -0.5438 C 0 0 0 0 0 0 -1.2025 1.6595 -0.1488 C 0 0 0 0 0 0 0.0181 1.0339 0.1859 C 0 0 0 0 0 0 1.1466 1.7988 0.5333 C 0 0 0 0 0 0 1.0738 3.2085 0.5393 C 0 0 0 0 0 0 -0.1510 3.8326 0.2234 C 0 0 0 0 0 0 -1.2977 3.0804 -0.1187 C 0 0 0 0 0 0 -2.5469 3.8054 -0.4367 N 0 3 0 0 0 0 -2.4475 4.8672 -1.0432 O 0 0 0 0 0 0 -3.6164 3.3322 -0.0665 O 0 5 0 0 0 0 2.2579 4.0477 0.9201 C 0 0 0 0 0 0 2.1131 5.1220 1.4979 O 0 0 0 0 0 0 3.4471 3.5739 0.5258 N 0 0 0 0 0 0 4.7345 4.2222 0.7532 C 0 0 0 0 0 0 5.0716 5.1389 -0.4433 C 0 0 0 0 0 0 6.2320 6.1060 -0.1554 C 0 0 0 0 0 0 7.6409 5.5587 -0.4442 C 0 0 0 0 0 0 7.9062 4.0984 -0.0387 C 0 0 0 0 0 0 7.2181 3.6411 1.2579 C 0 0 0 0 0 0 5.7861 3.1293 1.0245 C 0 0 0 0 0 0 -3.1173 0.7478 0.2554 H 0 0 0 0 0 0 -2.8565 1.1470 -1.4494 H 0 0 0 0 0 0 -2.0572 -0.2487 -0.7392 H 0 0 0 0 0 0 0.0952 -0.0443 0.1806 H 0 0 0 0 0 0 2.0619 1.2924 0.8048 H 0 0 0 0 0 0 -0.2161 4.9122 0.2494 H 0 0 0 0 0 0 3.4414 2.7127 0.0047 H 0 0 0 0 0 0 4.6560 4.8390 1.6518 H 0 0 0 0 0 0 5.2639 4.5600 -1.3474 H 0 0 0 0 0 0 4.1932 5.7488 -0.6619 H 0 0 0 0 0 0 6.1733 6.4456 0.8796 H 0 0 0 0 0 0 6.0956 7.0071 -0.7548 H 0 0 0 0 0 0 8.3621 6.2047 0.0587 H 0 0 0 0 0 0 7.8554 5.6618 -1.5089 H 0 0 0 0 0 0 8.9846 3.9707 0.0664 H 0 0 0 0 0 0 7.6209 3.4346 -0.8560 H 0 0 0 0 0 0 7.2399 4.4261 2.0151 H 0 0 0 0 0 0 7.7991 2.8159 1.6719 H 0 0 0 0 0 0 5.4790 2.5754 1.9132 H 0 0 0 0 0 0 5.7924 2.4016 0.2119 H 0 0 0 0 0 0 1 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 20 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 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00102050 > 23.303 > 0.000115414 > 1 > ZINC00102050-277 $$$$ ZINC00102978 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1801 5.0381 -0.8818 C 0 0 0 0 0 0 2.8658 3.5787 -0.6244 C 0 0 0 0 0 0 3.9043 2.6307 -0.5606 C 0 0 0 0 0 0 3.6073 1.2783 -0.3145 C 0 0 0 0 0 0 2.2723 0.8598 -0.1333 C 0 0 0 0 0 0 1.2197 1.8063 -0.2041 C 0 0 0 0 0 0 1.5305 3.1678 -0.4407 C 0 0 0 0 0 0 -0.1089 1.3455 0.0094 N 0 0 0 0 0 0 -1.2798 1.9239 -0.3053 C 0 0 0 0 0 0 -1.4082 2.9593 -0.9548 O 0 0 0 0 0 0 -2.4897 1.1350 0.1050 C 0 0 0 0 0 0 -2.5182 0.4176 1.3208 C 0 0 0 0 0 0 -3.6704 -0.2985 1.6928 C 0 0 0 0 0 0 -4.8139 -0.3068 0.8649 C 0 0 0 0 0 0 -4.8011 0.4163 -0.3623 C 0 0 0 0 0 0 -3.6382 1.1386 -0.7147 C 0 0 0 0 0 0 -5.9577 0.4478 -1.2838 N 0 3 0 0 0 0 -6.1797 1.4950 -1.8825 O 0 0 0 0 0 0 -6.6215 -0.5731 -1.4331 O 0 5 0 0 0 0 -6.0371 -1.0756 1.3415 C 0 0 0 0 0 0 1.9901 -0.6104 0.1279 C 0 0 0 0 0 0 3.2717 5.5756 0.0622 H 0 0 0 0 0 0 4.1147 5.1472 -1.4326 H 0 0 0 0 0 0 2.3887 5.5062 -1.4683 H 0 0 0 0 0 0 4.9318 2.9363 -0.6976 H 0 0 0 0 0 0 4.4158 0.5633 -0.2669 H 0 0 0 0 0 0 0.7548 3.9182 -0.4782 H 0 0 0 0 0 0 -0.1916 0.4304 0.4168 H 0 0 0 0 0 0 -1.6677 0.4259 1.9880 H 0 0 0 0 0 0 -3.6755 -0.8350 2.6313 H 0 0 0 0 0 0 -3.6263 1.7014 -1.6387 H 0 0 0 0 0 0 -6.1648 -1.9883 0.7584 H 0 0 0 0 0 0 -5.9484 -1.3591 2.3905 H 0 0 0 0 0 0 -6.9398 -0.4719 1.2416 H 0 0 0 0 0 0 1.3084 -1.0083 -0.6245 H 0 0 0 0 0 0 2.9049 -1.2028 0.0913 H 0 0 0 0 0 0 1.5451 -0.7452 1.1139 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 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 21 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 15 2 0 0 0 14 20 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 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00102978 > 21.5193 > 8.50495e-05 > 1 > ZINC00102978-278 $$$$ ZINC00103432 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.1659 6.3790 -8.4376 C 0 0 0 0 0 0 -0.3319 7.4436 -8.8262 C 0 0 0 0 0 0 0.7403 7.8313 -8.0010 C 0 0 0 0 0 0 0.9850 7.1595 -6.7864 C 0 0 0 0 0 0 0.1489 6.0881 -6.3915 C 0 0 0 0 0 0 -0.9277 5.7027 -7.2253 C 0 0 0 0 0 0 0.4620 5.4309 -5.1107 C 0 0 0 0 0 0 1.5084 5.8693 -4.3810 C 0 0 0 0 0 0 2.3698 6.9942 -4.8158 C 0 0 0 0 0 0 3.3208 7.3856 -4.1426 O 0 0 0 0 0 0 2.0460 7.5738 -6.0108 O 0 0 0 0 0 0 -0.3647 4.3814 -4.7219 N 0 0 0 0 0 0 -0.2033 3.5109 -3.5675 C 0 0 0 0 0 0 -0.8910 4.0929 -2.3242 C 0 0 0 0 0 0 -0.6692 3.2470 -1.0823 C 0 0 0 0 0 0 0.1235 3.6597 -0.0741 C 0 0 0 0 0 0 0.3497 2.8786 1.2083 C 0 0 0 0 0 0 -0.6874 1.7600 1.4020 C 0 0 0 0 0 0 -0.9225 0.9937 0.0947 C 0 0 0 0 0 0 -1.4291 1.9263 -1.0205 C 0 0 0 0 0 0 -1.9896 6.0805 -9.0704 H 0 0 0 0 0 0 -0.5132 7.9635 -9.7559 H 0 0 0 0 0 0 1.3810 8.6487 -8.2987 H 0 0 0 0 0 0 -1.5824 4.8908 -6.9518 H 0 0 0 0 0 0 1.7609 5.4159 -3.4354 H 0 0 0 0 0 0 -1.1222 4.1344 -5.3423 H 0 0 0 0 0 0 0.8565 3.3399 -3.3736 H 0 0 0 0 0 0 -0.6282 2.5375 -3.8131 H 0 0 0 0 0 0 -1.9632 4.1977 -2.4932 H 0 0 0 0 0 0 -0.5127 5.0997 -2.1416 H 0 0 0 0 0 0 0.6527 4.5988 -0.1548 H 0 0 0 0 0 0 1.3563 2.4602 1.1757 H 0 0 0 0 0 0 0.3190 3.5631 2.0567 H 0 0 0 0 0 0 -1.6310 2.1912 1.7397 H 0 0 0 0 0 0 -0.3606 1.0800 2.1898 H 0 0 0 0 0 0 -1.6332 0.1818 0.2529 H 0 0 0 0 0 0 0.0125 0.5268 -0.2185 H 0 0 0 0 0 0 -1.3635 1.4070 -1.9762 H 0 0 0 0 0 0 -2.4835 2.1553 -0.8613 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 12 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 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00103432 > 23.5397 > 0.00012152 > 1 > ZINC00103432-279 $$$$ ZINC00104422 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.1688 9.1033 1.6479 C 0 0 0 0 0 0 5.1273 8.2413 0.3817 C 0 0 0 0 0 0 3.9059 7.3439 0.3466 C 0 0 0 0 0 0 2.7063 7.8002 -0.2369 C 0 0 0 0 0 0 1.5714 6.9665 -0.2676 C 0 0 0 0 0 0 1.6244 5.6676 0.2796 C 0 0 0 0 0 0 2.8241 5.2180 0.8725 C 0 0 0 0 0 0 3.9599 6.0501 0.9038 C 0 0 0 0 0 0 0.5138 4.9050 0.2565 N 0 0 0 0 0 0 0.2193 3.6101 0.0143 C 0 0 0 0 0 0 -1.1308 3.1466 0.0047 C 0 0 0 0 0 0 -1.3478 1.7818 -0.3464 C 0 0 0 0 0 0 -0.2350 0.9521 -0.5872 C 0 0 0 0 0 0 1.0516 1.5041 -0.5031 C 0 0 0 0 0 0 1.2711 2.7964 -0.2168 N 0 0 0 0 0 0 2.2810 0.6624 -0.7610 C 0 0 0 0 0 0 -2.7334 1.1712 -0.5056 C 0 0 0 0 0 0 -2.2785 4.0833 0.3053 C 0 0 0 0 0 0 -2.3350 5.2123 -0.1712 O 0 0 0 0 0 0 -3.1858 3.6694 1.1828 N 0 0 0 0 0 0 5.1950 8.4827 2.5441 H 0 0 0 0 0 0 6.0526 9.7412 1.6572 H 0 0 0 0 0 0 4.2911 9.7468 1.7135 H 0 0 0 0 0 0 6.0267 7.6271 0.3193 H 0 0 0 0 0 0 5.1314 8.8784 -0.5036 H 0 0 0 0 0 0 2.6506 8.7912 -0.6627 H 0 0 0 0 0 0 0.6612 7.3316 -0.7207 H 0 0 0 0 0 0 2.8763 4.2290 1.3037 H 0 0 0 0 0 0 4.8699 5.6885 1.3589 H 0 0 0 0 0 0 -0.3323 5.4557 0.1628 H 0 0 0 0 0 0 -0.3603 -0.0885 -0.8486 H 0 0 0 0 0 0 2.5009 0.6423 -1.8280 H 0 0 0 0 0 0 3.1468 1.0727 -0.2402 H 0 0 0 0 0 0 2.1299 -0.3600 -0.4160 H 0 0 0 0 0 0 -3.1669 0.9384 0.4664 H 0 0 0 0 0 0 -3.4026 1.8462 -1.0401 H 0 0 0 0 0 0 -2.6884 0.2453 -1.0797 H 0 0 0 0 0 0 -3.0700 2.7836 1.6450 H 0 0 0 0 0 0 -3.9295 4.3039 1.4265 H 0 0 0 0 0 0 1 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 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 17 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 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00104422 > -32.9588 > 0.000186714 > 1 > ZINC00104422-280 $$$$ ZINC00104724 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.7922 4.7230 -7.9248 C 0 0 0 0 0 0 3.3147 4.4774 -6.5045 C 0 0 0 0 0 0 4.1155 4.9009 -5.4225 C 0 0 0 0 0 0 3.6833 4.6791 -4.1016 C 0 0 0 0 0 0 2.4507 4.0339 -3.8418 C 0 0 0 0 0 0 1.6561 3.6136 -4.9240 C 0 0 0 0 0 0 2.0791 3.8308 -6.2536 C 0 0 0 0 0 0 1.1955 3.3643 -7.3968 C 0 0 0 0 0 0 2.0152 3.8104 -2.5255 N 0 0 0 0 0 0 2.7503 4.1979 -1.5465 C 0 0 0 0 0 0 4.0962 4.9058 -1.7163 C 0 0 0 0 0 0 4.7840 5.2743 -0.7658 O 0 0 0 0 0 0 4.4647 5.0934 -2.9963 N 0 0 0 0 0 0 5.3416 5.5550 -3.1677 H 0 0 0 0 0 0 2.3207 3.9815 -0.0956 C 0 0 0 0 0 0 1.0587 3.1501 0.1080 C 0 0 0 0 0 0 1.1464 1.7483 0.2548 C 0 0 0 0 0 0 -0.0204 0.9819 0.4453 C 0 0 0 0 0 0 -1.2787 1.6134 0.4913 C 0 0 0 0 0 0 -1.3713 3.0102 0.3463 C 0 0 0 0 0 0 -0.2060 3.7770 0.1566 C 0 0 0 0 0 0 -2.5807 3.6164 0.3914 F 0 0 0 0 0 0 3.9008 3.7792 -8.4596 H 0 0 0 0 0 0 3.0798 5.3475 -8.4643 H 0 0 0 0 0 0 4.7579 5.2286 -7.9407 H 0 0 0 0 0 0 5.0579 5.3945 -5.6084 H 0 0 0 0 0 0 0.7151 3.1215 -4.7248 H 0 0 0 0 0 0 1.7228 2.6388 -8.0165 H 0 0 0 0 0 0 0.2857 2.8893 -7.0285 H 0 0 0 0 0 0 0.9013 4.2078 -8.0215 H 0 0 0 0 0 0 2.1823 4.9571 0.3716 H 0 0 0 0 0 0 3.1402 3.5056 0.4446 H 0 0 0 0 0 0 2.1073 1.2549 0.2151 H 0 0 0 0 0 0 0.0489 -0.0906 0.5535 H 0 0 0 0 0 0 -2.1762 1.0306 0.6357 H 0 0 0 0 0 0 -0.2929 4.8472 0.0410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00104724 > 26.136 > 6.01171e-05 > 1 > ZINC00104724-281 $$$$ ZINC00104740 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.3722 -3.3161 -5.2912 C 0 0 0 0 0 0 -4.6058 -2.0212 -5.5993 C 0 0 0 0 0 0 -5.5264 -0.9404 -6.1850 C 0 0 0 0 0 0 -3.8574 -1.5105 -4.3759 C 0 0 0 0 0 0 -2.4499 -1.4107 -4.3985 C 0 0 0 0 0 0 -1.7522 -0.9301 -3.2736 C 0 0 0 0 0 0 -2.4555 -0.5458 -2.1137 C 0 0 0 0 0 0 -3.8619 -0.6409 -2.0888 C 0 0 0 0 0 0 -4.5588 -1.1217 -3.2138 C 0 0 0 0 0 0 -1.7024 -0.0318 -0.8976 C 0 0 0 0 0 0 -1.4588 1.4145 -0.8121 N 0 0 0 0 0 0 -0.7783 1.9764 0.2830 C 0 0 0 0 0 0 -0.2247 1.3810 1.4306 C 0 0 0 0 0 0 0.4064 2.2370 2.3646 C 0 0 0 0 0 0 0.4715 3.6377 2.1409 C 0 0 0 0 0 0 -0.0932 4.2131 0.9781 C 0 0 0 0 0 0 -0.7113 3.3366 0.0726 C 0 0 0 0 0 0 -1.3484 3.5749 -1.1393 N 0 0 0 0 0 0 -1.4617 4.4787 -1.5662 H 0 0 0 0 0 0 -1.7927 2.4221 -1.6637 C 0 0 0 0 0 0 -2.3893 2.3540 -2.7318 O 0 0 0 0 0 0 -5.8576 -3.7078 -6.1852 H 0 0 0 0 0 0 -4.6972 -4.0869 -4.9179 H 0 0 0 0 0 0 -6.1439 -3.1585 -4.5376 H 0 0 0 0 0 0 -3.8653 -2.2603 -6.3641 H 0 0 0 0 0 0 -4.9591 -0.0436 -6.4371 H 0 0 0 0 0 0 -6.0144 -1.2888 -7.0953 H 0 0 0 0 0 0 -6.3063 -0.6495 -5.4811 H 0 0 0 0 0 0 -1.8967 -1.6943 -5.2815 H 0 0 0 0 0 0 -0.6760 -0.8486 -3.3082 H 0 0 0 0 0 0 -4.4118 -0.3370 -1.2105 H 0 0 0 0 0 0 -5.6363 -1.1829 -3.1834 H 0 0 0 0 0 0 -0.7400 -0.5423 -0.8521 H 0 0 0 0 0 0 -2.2481 -0.3388 -0.0048 H 0 0 0 0 0 0 -0.2765 0.3150 1.5966 H 0 0 0 0 0 0 0.8443 1.8184 3.2596 H 0 0 0 0 0 0 0.9582 4.2725 2.8675 H 0 0 0 0 0 0 -0.0485 5.2776 0.7993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 20 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 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 > ZINC00104740 > 12.4521 > 0.000132726 > 1 > ZINC00104740-282 $$$$ ZINC00104760 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0589 3.7396 0.5619 C 0 0 0 0 0 0 1.1528 2.2635 0.2186 C 0 0 0 0 0 0 0.0622 1.4157 0.5069 C 0 0 0 0 0 0 0.1376 0.0455 0.1944 C 0 0 0 0 0 0 1.2973 -0.4971 -0.4082 C 0 0 0 0 0 0 2.3820 0.3525 -0.6932 C 0 0 0 0 0 0 2.3182 1.7289 -0.3843 C 0 0 0 0 0 0 3.5084 2.6156 -0.7048 C 0 0 0 0 0 0 1.3784 -1.8642 -0.7190 N 0 0 0 0 0 0 0.3852 -2.6306 -0.4444 C 0 0 0 0 0 0 -0.9264 -2.1419 0.1824 C 0 0 0 0 0 0 -1.8970 -2.8698 0.3839 O 0 0 0 0 0 0 -0.9417 -0.8277 0.4692 N 0 0 0 0 0 0 -1.7757 -0.4530 0.8874 H 0 0 0 0 0 0 0.4777 -4.1195 -0.7698 C 0 0 0 0 0 0 1.7600 -4.7800 -0.2820 C 0 0 0 0 0 0 2.7357 -5.2167 -1.2048 C 0 0 0 0 0 0 3.9204 -5.8265 -0.7471 C 0 0 0 0 0 0 4.1342 -6.0031 0.6338 C 0 0 0 0 0 0 3.1625 -5.5689 1.5565 C 0 0 0 0 0 0 1.9784 -4.9592 1.1009 C 0 0 0 0 0 0 1.0492 -4.5469 1.9955 F 0 0 0 0 0 0 1.8431 4.0183 1.2660 H 0 0 0 0 0 0 1.1665 4.3481 -0.3363 H 0 0 0 0 0 0 0.0992 3.9842 1.0176 H 0 0 0 0 0 0 -0.8285 1.8176 0.9668 H 0 0 0 0 0 0 3.2682 -0.0626 -1.1510 H 0 0 0 0 0 0 3.2210 3.4053 -1.3991 H 0 0 0 0 0 0 3.8982 3.0750 0.2036 H 0 0 0 0 0 0 4.3170 2.0461 -1.1637 H 0 0 0 0 0 0 -0.3574 -4.6657 -0.3306 H 0 0 0 0 0 0 0.3822 -4.2406 -1.8483 H 0 0 0 0 0 0 2.5832 -5.0788 -2.2654 H 0 0 0 0 0 0 4.6666 -6.1560 -1.4560 H 0 0 0 0 0 0 5.0429 -6.4692 0.9861 H 0 0 0 0 0 0 3.3209 -5.7005 2.6164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC00104760 > 18.6236 > 7.51217e-05 > 1 > ZINC00104760-283 $$$$ ZINC00104765 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1503 3.6566 -0.8360 C 0 0 0 0 0 0 1.2306 2.2292 -0.3244 C 0 0 0 0 0 0 0.3015 1.2746 -0.7896 C 0 0 0 0 0 0 0.3657 -0.0518 -0.3233 C 0 0 0 0 0 0 1.3544 -0.4442 0.6108 C 0 0 0 0 0 0 2.2783 0.5119 1.0712 C 0 0 0 0 0 0 2.2237 1.8457 0.6106 C 0 0 0 0 0 0 3.2373 2.8502 1.1290 C 0 0 0 0 0 0 1.4240 -1.7671 1.0779 N 0 0 0 0 0 0 0.5754 -2.6279 0.6454 C 0 0 0 0 0 0 -0.5409 -2.3088 -0.3553 C 0 0 0 0 0 0 -1.3655 -3.1358 -0.7408 O 0 0 0 0 0 0 -0.5544 -1.0296 -0.7715 N 0 0 0 0 0 0 -1.2637 -0.7634 -1.4325 H 0 0 0 0 0 0 0.6592 -4.0647 1.1414 C 0 0 0 0 0 0 1.6348 -4.8954 0.3666 C 0 0 0 0 0 0 3.0043 -4.8862 0.4551 C 0 0 0 0 0 0 3.6290 -5.8049 -0.4378 C 0 0 0 0 0 0 2.7260 -6.5028 -1.1957 C 0 0 0 0 0 0 1.0870 -6.0428 -0.8284 S 0 0 0 0 0 0 0.9840 4.3492 -0.0106 H 0 0 0 0 0 0 2.0760 3.9338 -1.3407 H 0 0 0 0 0 0 0.3328 3.7816 -1.5463 H 0 0 0 0 0 0 -0.4575 1.5613 -1.5024 H 0 0 0 0 0 0 3.0335 0.2127 1.7834 H 0 0 0 0 0 0 3.8271 3.2568 0.3073 H 0 0 0 0 0 0 2.7346 3.6730 1.6376 H 0 0 0 0 0 0 3.9263 2.3910 1.8384 H 0 0 0 0 0 0 0.9482 -4.0532 2.1923 H 0 0 0 0 0 0 -0.3279 -4.5275 1.1180 H 0 0 0 0 0 0 3.5725 -4.2515 1.1207 H 0 0 0 0 0 0 4.7025 -5.9168 -0.4918 H 0 0 0 0 0 0 2.9178 -7.2551 -1.9473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC00104765 > 19.5663 > 0.000155589 > 1 > ZINC00104765-284 $$$$ ZINC00106400 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.7345 6.2929 -1.6315 C 0 0 0 0 0 0 -1.7308 5.1882 -1.5609 C 0 0 0 0 0 0 -2.9483 4.9695 -2.1402 C 0 0 0 0 0 0 -3.4020 3.7148 -1.6464 C 0 0 0 0 0 0 -2.4300 3.2506 -0.8042 C 0 0 0 0 0 0 -1.4045 4.1463 -0.7507 O 0 0 0 0 0 0 -2.3387 2.0595 -0.0119 C 0 0 0 0 0 0 -1.5422 1.7114 1.0208 C 0 0 0 0 0 0 -0.5867 2.6157 1.6304 C 0 0 0 0 0 0 -0.8669 3.7097 2.1150 O 0 0 0 0 0 0 0.6353 2.0594 1.6680 N 0 0 0 0 0 0 1.8519 2.6131 2.1588 C 0 0 0 0 0 0 2.0893 4.0075 2.1233 C 0 0 0 0 0 0 3.3090 4.5371 2.5724 C 0 0 0 0 0 0 4.3152 3.6745 3.0359 C 0 0 0 0 0 0 4.1180 2.2768 3.0574 C 0 0 0 0 0 0 2.8667 1.7382 2.6344 C 0 0 0 0 0 0 2.5989 0.2349 2.7119 C 0 0 0 0 0 0 5.2345 1.4269 3.5157 N 0 3 0 0 0 0 5.8741 1.8067 4.4909 O 0 0 0 0 0 0 5.4924 0.4076 2.8831 O 0 5 0 0 0 0 -0.4339 6.6025 -0.6302 H 0 0 0 0 0 0 0.1581 5.9727 -2.1686 H 0 0 0 0 0 0 -1.1484 7.1609 -2.1441 H 0 0 0 0 0 0 -3.4535 5.6330 -2.8267 H 0 0 0 0 0 0 -4.3314 3.2150 -1.8752 H 0 0 0 0 0 0 -3.0290 1.2943 -0.3332 H 0 0 0 0 0 0 -1.6415 0.7187 1.4330 H 0 0 0 0 0 0 0.6915 1.1198 1.3136 H 0 0 0 0 0 0 1.3420 4.6916 1.7462 H 0 0 0 0 0 0 3.4745 5.6046 2.5492 H 0 0 0 0 0 0 5.2584 4.0853 3.3676 H 0 0 0 0 0 0 2.9574 -0.2599 1.8088 H 0 0 0 0 0 0 3.1014 -0.2139 3.5689 H 0 0 0 0 0 0 1.5425 0.0018 2.8390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00106400 > 10.6186 > 0.000119361 > 1 > ZINC00106400-285 $$$$ ZINC00107247 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.4005 4.3998 0.2854 C 0 0 0 0 0 0 6.8161 4.1003 -1.0777 C 0 0 0 0 0 0 5.5801 3.4467 -1.2044 C 0 0 0 0 0 0 5.0869 3.1852 -2.4904 C 0 0 0 0 0 0 5.8453 3.6061 -3.6113 C 0 0 0 0 0 0 5.3839 3.3875 -4.9290 C 0 0 0 0 0 0 6.1503 3.8098 -6.0271 C 0 0 0 0 0 0 7.3797 4.4559 -5.8157 C 0 0 0 0 0 0 7.8590 4.6916 -4.5024 C 0 0 0 0 0 0 7.0882 4.2672 -3.3856 C 0 0 0 0 0 0 7.5453 4.4985 -2.1317 N 0 0 0 0 0 0 9.0620 5.3266 -4.2472 O 0 0 0 0 0 0 9.8500 5.7725 -5.3399 C 0 0 0 0 0 0 3.9028 2.5464 -2.6043 N 0 0 0 0 0 0 3.5784 1.2728 -2.9047 C 0 0 0 0 0 0 4.5412 0.3684 -3.4049 C 0 0 0 0 0 0 4.1791 -0.9575 -3.7118 C 0 0 0 0 0 0 2.8533 -1.3918 -3.5211 C 0 0 0 0 0 0 1.8880 -0.4955 -3.0218 C 0 0 0 0 0 0 2.2510 0.8314 -2.7154 C 0 0 0 0 0 0 0.5997 -0.9041 -2.8323 O 0 0 0 0 0 0 7.0000 5.3392 0.6659 H 0 0 0 0 0 0 7.1592 3.6068 0.9929 H 0 0 0 0 0 0 8.4865 4.4871 0.2335 H 0 0 0 0 0 0 5.0350 3.1363 -0.3250 H 0 0 0 0 0 0 4.4376 2.8940 -5.0966 H 0 0 0 0 0 0 5.7935 3.6389 -7.0337 H 0 0 0 0 0 0 7.9394 4.7654 -6.6842 H 0 0 0 0 0 0 10.1616 4.9411 -5.9733 H 0 0 0 0 0 0 9.3176 6.5101 -5.9418 H 0 0 0 0 0 0 10.7524 6.2502 -4.9583 H 0 0 0 0 0 0 3.1551 3.0408 -2.1409 H 0 0 0 0 0 0 5.5638 0.6830 -3.5565 H 0 0 0 0 0 0 4.9227 -1.6413 -4.0936 H 0 0 0 0 0 0 2.5909 -2.4118 -3.7606 H 0 0 0 0 0 0 1.4966 1.5045 -2.3357 H 0 0 0 0 0 0 0.4470 -1.8070 -3.0639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00107247 > 4.81779 > 0.00015356 > 1 > ZINC00107247-286 $$$$ ZINC00108286 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.7922 -0.2211 -2.9129 C 0 0 0 0 0 0 -2.4341 0.2229 -2.3522 C 0 0 0 0 0 0 -2.5169 0.8539 -0.9478 C 0 0 1 0 0 0 -3.2619 1.6488 -0.9794 H 0 0 0 0 0 0 -2.9612 -0.1462 0.1344 C 0 0 0 0 0 0 -1.2405 1.4595 -0.5905 N 0 0 0 0 0 0 -0.0727 0.7449 -0.3409 C 0 0 0 0 0 0 0.9414 1.6151 -0.0417 C 0 0 0 0 0 0 0.3993 2.9393 -0.1040 C 0 0 0 0 0 0 -0.9784 2.8220 -0.4603 C 0 0 0 0 0 0 -1.7943 3.9613 -0.6132 C 0 0 0 0 0 0 -1.2528 5.2435 -0.4072 C 0 0 0 0 0 0 0.1008 5.3819 -0.0486 C 0 0 0 0 0 0 0.9155 4.2414 0.1013 C 0 0 0 0 0 0 2.3413 1.3190 0.3172 C 0 0 0 0 0 0 2.9093 0.2116 0.8463 C 0 0 0 0 0 0 2.3049 -1.0222 1.3166 C 0 0 0 0 0 0 1.1347 -1.3902 1.3598 O 0 0 0 0 0 0 3.3423 -1.7403 1.7457 N 0 0 0 0 0 0 4.5113 -1.1156 1.6163 C 0 0 0 0 0 0 5.6105 -1.5506 1.9348 O 0 0 0 0 0 0 4.2610 0.0724 1.0769 N 0 0 0 0 0 0 -4.4999 0.6080 -2.9380 H 0 0 0 0 0 0 -3.6849 -0.5946 -3.9315 H 0 0 0 0 0 0 -4.2312 -1.0216 -2.3177 H 0 0 0 0 0 0 -2.0013 0.9495 -3.0417 H 0 0 0 0 0 0 -1.7501 -0.6266 -2.3431 H 0 0 0 0 0 0 -2.3101 -1.0198 0.1733 H 0 0 0 0 0 0 -2.9493 0.3180 1.1212 H 0 0 0 0 0 0 -3.9770 -0.4992 -0.0413 H 0 0 0 0 0 0 -0.0783 -0.3328 -0.4102 H 0 0 0 0 0 0 -2.8325 3.8564 -0.8853 H 0 0 0 0 0 0 -1.8753 6.1203 -0.5216 H 0 0 0 0 0 0 0.5157 6.3675 0.1125 H 0 0 0 0 0 0 1.9513 4.3616 0.3778 H 0 0 0 0 0 0 3.0184 2.1193 0.0587 H 0 0 0 0 0 0 3.2510 -2.6605 2.1395 H 0 0 0 0 0 0 4.9503 0.7732 0.8588 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 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 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 32 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 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 22 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 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC00108286 > 3_R_6_2_5_4 > 2.37576 > 6.27311e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00108286-287 $$$$ ZINC00110319 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.7582 1.7469 0.7030 C 0 0 0 0 0 0 3.7070 3.2463 0.4971 C 0 0 0 0 0 0 4.8928 4.0039 0.5093 C 0 0 0 0 0 0 4.8373 5.3970 0.3199 C 0 0 0 0 0 0 3.6131 6.0621 0.1115 C 0 0 0 0 0 0 2.4111 5.2869 0.0881 C 0 0 0 0 0 0 2.4708 3.8882 0.2877 C 0 0 0 0 0 0 1.1728 5.9493 -0.1284 C 0 0 0 0 0 0 1.2188 7.3418 -0.2829 C 0 0 0 0 0 0 2.4371 7.9984 -0.2454 C 0 0 0 0 0 0 3.6253 7.4057 -0.0579 N 0 0 0 0 0 0 2.2852 9.4772 -0.4609 C 0 0 0 0 0 0 0.7509 9.6922 -0.4641 C 0 0 0 0 0 0 0.0820 8.2966 -0.5354 C 0 0 0 0 0 0 -0.0173 5.3130 -0.1815 N 0 0 0 0 0 0 -0.6142 4.5875 -1.1479 C 0 0 0 0 0 0 0.1230 4.0483 -2.2254 C 0 0 0 0 0 0 -0.5249 3.2958 -3.2241 C 0 0 0 0 0 0 -1.9141 3.0765 -3.1563 C 0 0 0 0 0 0 -2.6559 3.6124 -2.0854 C 0 0 0 0 0 0 -2.0066 4.3646 -1.0860 C 0 0 0 0 0 0 -4.0031 3.4081 -2.0089 O 0 0 0 0 0 0 3.8687 1.2392 -0.2554 H 0 0 0 0 0 0 4.5987 1.4685 1.3394 H 0 0 0 0 0 0 2.8447 1.3880 1.1784 H 0 0 0 0 0 0 5.8475 3.5227 0.6665 H 0 0 0 0 0 0 5.7439 5.9809 0.3342 H 0 0 0 0 0 0 1.5581 3.3108 0.2795 H 0 0 0 0 0 0 2.7825 10.0439 0.3267 H 0 0 0 0 0 0 2.7285 9.7471 -1.4197 H 0 0 0 0 0 0 0.4689 10.1606 0.4796 H 0 0 0 0 0 0 0.4210 10.3585 -1.2614 H 0 0 0 0 0 0 -0.3351 8.1019 -1.5243 H 0 0 0 0 0 0 -0.7094 8.1803 0.2056 H 0 0 0 0 0 0 -0.6864 5.7472 0.4348 H 0 0 0 0 0 0 1.1894 4.2077 -2.2964 H 0 0 0 0 0 0 0.0481 2.8879 -4.0434 H 0 0 0 0 0 0 -2.3968 2.4979 -3.9301 H 0 0 0 0 0 0 -2.5916 4.7654 -0.2715 H 0 0 0 0 0 0 -4.3510 2.8871 -2.7159 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 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 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 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00110319 > -4.07025 > 5.15161e-05 > 1 > ZINC00110319-288 $$$$ ZINC00110324 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.0286 3.7483 -4.6936 C 0 0 0 0 0 0 1.3312 3.0450 -3.3871 C 0 0 0 0 0 0 1.2252 1.6447 -3.2954 C 0 0 0 0 0 0 1.4996 0.9989 -2.0759 C 0 0 0 0 0 0 1.8841 1.7235 -0.9307 C 0 0 0 0 0 0 1.9983 3.1461 -1.0299 C 0 0 0 0 0 0 1.7121 3.7918 -2.2552 C 0 0 0 0 0 0 2.3904 3.8839 0.1195 C 0 0 0 0 0 0 2.6210 3.1519 1.2926 C 0 0 0 0 0 0 2.4831 1.7743 1.2824 C 0 0 0 0 0 0 2.1271 1.0444 0.2155 N 0 0 0 0 0 0 2.7912 1.1693 2.6225 C 0 0 0 0 0 0 3.3460 2.3609 3.4424 C 0 0 0 0 0 0 3.0493 3.6559 2.6455 C 0 0 0 0 0 0 2.5377 5.2266 0.1342 N 0 0 0 0 0 0 3.4987 6.0394 -0.3419 C 0 0 0 0 0 0 4.4699 5.5766 -1.2572 C 0 0 0 0 0 0 5.4666 6.4470 -1.7378 C 0 0 0 0 0 0 5.4980 7.7864 -1.3042 C 0 0 0 0 0 0 4.5337 8.2521 -0.3920 C 0 0 0 0 0 0 3.5370 7.3814 0.0884 C 0 0 0 0 0 0 6.4573 8.6394 -1.7611 O 0 0 0 0 0 0 1.2678 3.1105 -5.5451 H 0 0 0 0 0 0 -0.0290 4.0080 -4.7444 H 0 0 0 0 0 0 1.6120 4.6648 -4.7867 H 0 0 0 0 0 0 0.9296 1.0612 -4.1555 H 0 0 0 0 0 0 1.4146 -0.0736 -2.0014 H 0 0 0 0 0 0 1.7856 4.8673 -2.3196 H 0 0 0 0 0 0 1.8719 0.7776 3.0583 H 0 0 0 0 0 0 3.5111 0.3554 2.5331 H 0 0 0 0 0 0 2.9573 2.3911 4.4605 H 0 0 0 0 0 0 4.4281 2.2476 3.5180 H 0 0 0 0 0 0 3.9242 4.3029 2.5671 H 0 0 0 0 0 0 2.2338 4.2225 3.0957 H 0 0 0 0 0 0 2.0346 5.6376 0.9046 H 0 0 0 0 0 0 4.4602 4.5515 -1.5975 H 0 0 0 0 0 0 6.1990 6.0726 -2.4369 H 0 0 0 0 0 0 4.5579 9.2797 -0.0606 H 0 0 0 0 0 0 2.8045 7.7594 0.7857 H 0 0 0 0 0 0 7.0613 8.2424 -2.3691 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 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 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 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00110324 > -18.7296 > 6.41649e-05 > 1 > ZINC00110324-289 $$$$ ZINC00110431 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5028 1.9389 3.2326 C 0 0 0 0 0 0 -2.6917 0.9581 2.2398 C 0 0 0 0 0 0 -1.7659 0.8355 1.1855 C 0 0 0 0 0 0 -0.6476 1.6944 1.1204 C 0 0 0 0 0 0 -0.4599 2.6734 2.1182 C 0 0 0 0 0 0 -1.3867 2.7956 3.1720 C 0 0 0 0 0 0 0.3440 1.5686 -0.0191 C 0 0 0 0 0 0 -0.3218 1.7005 -1.3087 N 0 0 0 0 0 0 0.2744 1.5868 -2.5200 C 0 0 0 0 0 0 1.8879 1.2035 -2.7430 S 0 0 0 0 0 0 -0.6658 1.6920 -3.5065 N 0 0 0 0 0 0 -1.6772 2.7648 -3.4985 C 0 0 0 0 0 0 -3.0514 2.2245 -3.9203 C 0 0 0 0 0 0 -2.9670 1.5305 -5.2854 C 0 0 0 0 0 0 -1.8882 0.4340 -5.2814 C 0 0 2 0 0 0 -2.2006 -0.3298 -4.5667 H 0 0 0 0 0 0 -0.5339 1.0055 -4.8038 C 0 0 0 0 0 0 -1.7703 -0.2370 -6.6614 C 0 0 0 0 0 0 -0.9479 -1.3816 -6.5715 O 0 0 0 0 0 0 -3.2119 2.0319 4.0425 H 0 0 0 0 0 0 -3.5451 0.2972 2.2895 H 0 0 0 0 0 0 -1.9130 0.0748 0.4318 H 0 0 0 0 0 0 0.3934 3.3355 2.0800 H 0 0 0 0 0 0 -1.2405 3.5464 3.9352 H 0 0 0 0 0 0 0.8333 0.5955 0.0505 H 0 0 0 0 0 0 1.1213 2.3289 0.0729 H 0 0 0 0 0 0 -1.3151 1.8673 -1.3012 H 0 0 0 0 0 0 -1.7598 3.2730 -2.5372 H 0 0 0 0 0 0 -1.3554 3.5310 -4.2055 H 0 0 0 0 0 0 -3.7762 3.0385 -3.9608 H 0 0 0 0 0 0 -3.4171 1.5209 -3.1709 H 0 0 0 0 0 0 -2.7377 2.2693 -6.0547 H 0 0 0 0 0 0 -3.9373 1.1044 -5.5432 H 0 0 0 0 0 0 -0.1342 1.7078 -5.5358 H 0 0 0 0 0 0 0.1773 0.1801 -4.7463 H 0 0 0 0 0 0 -2.7530 -0.5444 -7.0221 H 0 0 0 0 0 0 -1.3584 0.4571 -7.3958 H 0 0 0 0 0 0 -0.8392 -1.7549 -7.4336 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 27 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 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 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 38 1 0 0 0 M END > ZINC00110431 > 15_R_18_17_14_16 > 17.5852 > 0.000116892 > 1 > 15_R_18_17_14_16 > 15_R_18_17_14_16 > ZINC00110431-290 $$$$ ZINC00110434 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 10.1540 3.6549 0.5395 C 0 0 0 0 0 0 10.0993 3.3987 1.9232 C 0 0 0 0 0 0 9.0606 2.6090 2.4539 C 0 0 0 0 0 0 8.0720 2.0741 1.6020 C 0 0 0 0 0 0 8.1311 2.3306 0.2152 C 0 0 0 0 0 0 9.1704 3.1198 -0.3146 C 0 0 0 0 0 0 6.9485 1.2323 2.1736 C 0 0 0 0 0 0 5.6479 1.7908 1.8267 N 0 0 0 0 0 0 4.4468 1.2493 2.1425 C 0 0 0 0 0 0 4.2517 -0.2096 2.9386 S 0 0 0 0 0 0 3.4457 1.9993 1.5918 N 0 0 0 0 0 0 3.4262 3.4688 1.7112 C 0 0 0 0 0 0 2.9911 4.1194 0.3900 C 0 0 0 0 0 0 1.6357 3.5665 -0.0677 C 0 0 0 0 0 0 1.6684 2.0314 -0.1596 C 0 0 1 0 0 0 2.3876 1.7653 -0.9366 H 0 0 0 0 0 0 2.1587 1.4174 1.1713 C 0 0 0 0 0 0 0.2983 1.4687 -0.5778 C 0 0 0 0 0 0 0.4138 0.0933 -0.8772 O 0 0 0 0 0 0 10.9524 4.2589 0.1329 H 0 0 0 0 0 0 10.8556 3.8071 2.5780 H 0 0 0 0 0 0 9.0268 2.4181 3.5171 H 0 0 0 0 0 0 7.3845 1.9164 -0.4476 H 0 0 0 0 0 0 9.2157 3.3119 -1.3770 H 0 0 0 0 0 0 7.0426 1.1660 3.2587 H 0 0 0 0 0 0 7.0368 0.2187 1.7786 H 0 0 0 0 0 0 5.6391 2.6402 1.2854 H 0 0 0 0 0 0 4.3800 3.8884 2.0325 H 0 0 0 0 0 0 2.7148 3.7296 2.4963 H 0 0 0 0 0 0 3.7434 3.9339 -0.3780 H 0 0 0 0 0 0 2.9304 5.2018 0.5092 H 0 0 0 0 0 0 1.3690 3.9968 -1.0338 H 0 0 0 0 0 0 0.8610 3.8765 0.6351 H 0 0 0 0 0 0 1.4242 1.5771 1.9612 H 0 0 0 0 0 0 2.2363 0.3377 1.0347 H 0 0 0 0 0 0 -0.0728 1.9857 -1.4640 H 0 0 0 0 0 0 -0.4382 1.6138 0.2141 H 0 0 0 0 0 0 -0.4421 -0.2536 -1.0809 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 27 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 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 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 38 1 0 0 0 M END > ZINC00110434 > 15_S_18_17_14_16 > 17.5852 > 0.00010814 > 1 > 15_S_18_17_14_16 > 15_S_18_17_14_16 > ZINC00110434-291 $$$$ ZINC00110547 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.2173 6.0054 3.3942 C 0 0 0 0 0 0 2.9942 5.3942 2.0263 C 0 0 0 0 0 0 3.6901 5.8939 0.9053 C 0 0 0 0 0 0 3.4826 5.3270 -0.3680 C 0 0 0 0 0 0 2.5774 4.2594 -0.5254 C 0 0 0 0 0 0 1.8799 3.7607 0.5924 C 0 0 0 0 0 0 2.0863 4.3264 1.8665 C 0 0 0 0 0 0 0.9707 2.6943 0.4354 N 0 0 0 0 0 0 1.3187 1.3528 0.3296 C 0 0 0 0 0 0 0.1652 0.6343 0.1879 C 0 0 0 0 0 0 -0.9154 1.5572 0.2126 C 0 0 0 0 0 0 -0.4113 2.8203 0.3591 C 0 0 0 0 0 0 -1.0845 4.1561 0.4295 C 0 0 0 0 0 0 -2.3508 1.2530 0.0851 C 0 0 0 0 0 0 -2.9767 0.2704 -0.5999 C 0 0 0 0 0 0 -2.4364 -0.7201 -1.5135 C 0 0 0 0 0 0 -1.2946 -0.9246 -1.9141 O 0 0 0 0 0 0 -3.5086 -1.4126 -1.8977 N 0 0 0 0 0 0 -4.6456 -0.9769 -1.3583 C 0 0 0 0 0 0 -5.7660 -1.4330 -1.5488 O 0 0 0 0 0 0 -4.3377 0.0512 -0.5753 N 0 0 0 0 0 0 2.7401 0.8933 0.3771 C 0 0 0 0 0 0 2.5463 6.8518 3.5423 H 0 0 0 0 0 0 3.0301 5.2763 4.1832 H 0 0 0 0 0 0 4.2438 6.3575 3.4998 H 0 0 0 0 0 0 4.3858 6.7136 1.0168 H 0 0 0 0 0 0 4.0171 5.7108 -1.2247 H 0 0 0 0 0 0 2.4132 3.8209 -1.4990 H 0 0 0 0 0 0 1.5444 3.9328 2.7142 H 0 0 0 0 0 0 0.1170 -0.4402 0.0884 H 0 0 0 0 0 0 -0.6015 4.8725 -0.2354 H 0 0 0 0 0 0 -2.1309 4.0909 0.1337 H 0 0 0 0 0 0 -1.0445 4.5552 1.4429 H 0 0 0 0 0 0 -2.9764 1.8836 0.6979 H 0 0 0 0 0 0 -3.4636 -2.1808 -2.5439 H 0 0 0 0 0 0 -4.9901 0.5895 -0.0296 H 0 0 0 0 0 0 3.3002 1.2745 -0.4768 H 0 0 0 0 0 0 3.2314 1.2369 1.2876 H 0 0 0 0 0 0 2.7978 -0.1950 0.3554 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 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00110547 > -8.43459 > 8.36954e-05 > 1 > ZINC00110547-292 $$$$ ZINC00111513 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.3648 0.5710 -0.4165 C 0 0 0 0 0 0 1.9399 0.7289 -0.1796 N 0 0 0 0 0 0 1.1956 1.9035 -0.2455 C 0 0 0 0 0 0 1.5130 3.2448 -0.5376 C 0 0 0 0 0 0 0.4893 4.2135 -0.5164 C 0 0 0 0 0 0 -0.8349 3.8384 -0.2058 C 0 0 0 0 0 0 -1.1465 2.4931 0.0859 C 0 0 0 0 0 0 -0.1385 1.5053 0.0711 C 0 0 0 0 0 0 -0.2133 0.1488 0.3203 N 0 0 0 0 0 0 1.0474 -0.2275 0.1537 C 0 0 0 0 0 0 1.4809 -1.5300 0.2987 N 0 0 0 0 0 0 0.7911 -2.7324 0.7324 C 0 0 0 0 0 0 1.5660 -4.0121 0.4532 C 0 0 0 0 0 0 2.2248 -4.1751 -0.7842 C 0 0 0 0 0 0 2.9370 -5.3571 -1.0607 C 0 0 0 0 0 0 2.9922 -6.3899 -0.1055 C 0 0 0 0 0 0 2.3268 -6.2482 1.1368 C 0 0 0 0 0 0 1.6169 -5.0596 1.4019 C 0 0 0 0 0 0 0.9851 -4.9648 2.6050 O 0 0 0 0 0 0 2.3169 -7.2053 2.1314 O 0 0 0 0 0 0 3.0102 -8.4214 1.8923 C 0 0 0 0 0 0 3.5258 -0.1350 -1.2317 H 0 0 0 0 0 0 3.8156 1.5257 -0.6857 H 0 0 0 0 0 0 3.8478 0.1970 0.4868 H 0 0 0 0 0 0 2.5268 3.5278 -0.7742 H 0 0 0 0 0 0 0.7172 5.2479 -0.7381 H 0 0 0 0 0 0 -1.6166 4.5859 -0.1906 H 0 0 0 0 0 0 -2.1575 2.2010 0.3245 H 0 0 0 0 0 0 2.4722 -1.6615 0.1885 H 0 0 0 0 0 0 0.5823 -2.6395 1.7988 H 0 0 0 0 0 0 -0.1763 -2.7902 0.2319 H 0 0 0 0 0 0 2.1743 -3.3943 -1.5295 H 0 0 0 0 0 0 3.4376 -5.4740 -2.0111 H 0 0 0 0 0 0 3.5459 -7.2822 -0.3523 H 0 0 0 0 0 0 1.1398 -5.7703 3.0802 H 0 0 0 0 0 0 4.0759 -8.2486 1.7360 H 0 0 0 0 0 0 2.9064 -9.0720 2.7606 H 0 0 0 0 0 0 2.5995 -8.9521 1.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 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 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 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 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00111513 > -16.3624 > 0.000113041 > 1 > ZINC00111513-293 $$$$ ZINC00111513 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.2632 0.8159 -1.1008 C 0 0 0 0 0 0 1.9240 0.7347 -0.5030 N 0 0 0 0 0 0 1.1880 1.9079 -0.3210 C 0 0 0 0 0 0 1.4758 3.2397 -0.6074 C 0 0 0 0 0 0 0.4831 4.1906 -0.2847 C 0 0 0 0 0 0 -0.7424 3.8034 0.3009 C 0 0 0 0 0 0 -1.0280 2.4487 0.5888 C 0 0 0 0 0 0 -0.0416 1.5163 0.2666 C 0 0 0 0 0 0 1.1967 -0.3154 -0.0556 C 0 0 0 0 0 0 1.6076 -1.5859 -0.0798 N 0 0 0 0 0 0 0.9130 -2.7381 0.4772 C 0 0 0 0 0 0 1.6592 -4.0538 0.3324 C 0 0 0 0 0 0 2.4406 -4.3181 -0.8137 C 0 0 0 0 0 0 3.1192 -5.5452 -0.9401 C 0 0 0 0 0 0 3.0175 -6.5205 0.0707 C 0 0 0 0 0 0 2.2249 -6.2767 1.2184 C 0 0 0 0 0 0 1.5504 -5.0454 1.3334 C 0 0 0 0 0 0 0.7859 -4.8478 2.4440 O 0 0 0 0 0 0 2.0527 -7.1690 2.2565 O 0 0 0 0 0 0 2.7126 -8.4245 2.1718 C 0 0 0 0 0 0 3.1923 1.2545 -2.0971 H 0 0 0 0 0 0 3.9075 1.4300 -0.4699 H 0 0 0 0 0 0 3.6962 -0.1813 -1.1841 H 0 0 0 0 0 0 2.4146 3.5367 -1.0553 H 0 0 0 0 0 0 0.6679 5.2393 -0.4912 H 0 0 0 0 0 0 -1.4776 4.5663 0.5334 H 0 0 0 0 0 0 -1.9712 2.1679 1.0380 H 0 0 0 0 0 0 2.5540 -1.7615 -0.3891 H 0 0 0 0 0 0 0.7245 -2.5470 1.5347 H 0 0 0 0 0 0 -0.0590 -2.8508 -0.0046 H 0 0 0 0 0 0 2.5165 -3.5919 -1.6094 H 0 0 0 0 0 0 3.7166 -5.7446 -1.8186 H 0 0 0 0 0 0 3.5507 -7.4496 -0.0615 H 0 0 0 0 0 0 0.8545 -5.6316 2.9773 H 0 0 0 0 0 0 3.7962 -8.3041 2.1320 H 0 0 0 0 0 0 2.4801 -9.0149 3.0582 H 0 0 0 0 0 0 2.3800 -8.9925 1.3019 H 0 0 0 0 0 0 0.0045 0.1249 0.4136 N 0 3 0 0 0 0 -0.6998 -0.4852 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 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 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 38 1 0 0 0 9 10 1 0 0 0 9 38 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 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 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00111513 > 18.2315 > 5.32225e-05 > 1 > ZINC00111513-294 $$$$ ZINC00111788 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.5324 3.0720 -1.5405 C 0 0 0 0 0 0 -6.0889 2.6495 -1.3620 C 0 0 0 0 0 0 -5.4617 2.7806 -0.1084 C 0 0 0 0 0 0 -4.1196 2.3905 0.0548 C 0 0 0 0 0 0 -3.3867 1.8660 -1.0340 C 0 0 0 0 0 0 -4.0183 1.7348 -2.2945 C 0 0 0 0 0 0 -5.3641 2.1281 -2.4513 C 0 0 0 0 0 0 -3.2674 1.1754 -3.4916 C 0 0 0 0 0 0 -2.0973 1.4926 -0.9033 N 0 0 0 0 0 0 -1.1958 1.7943 0.1913 C 0 0 1 0 0 0 -1.6616 1.6600 1.1681 H 0 0 0 0 0 0 -0.0545 0.8880 0.0590 N 0 0 0 0 0 0 1.1709 1.5398 -0.0269 C 0 0 0 0 0 0 2.4973 1.2361 -0.0817 C 0 0 0 0 0 0 3.1136 2.5277 -0.1584 C 0 0 0 0 0 0 2.2348 3.5291 -0.1463 N 0 0 0 0 0 0 1.0556 2.8857 -0.0660 N 0 0 0 0 0 0 -0.5228 3.4885 0.0144 S 0 0 0 0 0 0 4.5744 2.8514 -0.2443 C 0 0 0 0 0 0 -7.5819 4.1068 -1.8800 H 0 0 0 0 0 0 -8.0326 2.4435 -2.2780 H 0 0 0 0 0 0 -8.0825 2.9910 -0.6026 H 0 0 0 0 0 0 -6.0052 3.1809 0.7348 H 0 0 0 0 0 0 -3.6713 2.5032 1.0293 H 0 0 0 0 0 0 -5.8452 2.0303 -3.4136 H 0 0 0 0 0 0 -2.8911 0.1764 -3.2696 H 0 0 0 0 0 0 -3.9104 1.1034 -4.3688 H 0 0 0 0 0 0 -2.4243 1.8188 -3.7444 H 0 0 0 0 0 0 -1.6320 1.3098 -1.7786 H 0 0 0 0 0 0 -0.1851 -0.1005 0.2125 H 0 0 0 0 0 0 2.9565 0.2599 -0.0711 H 0 0 0 0 0 0 4.8891 3.4605 0.6032 H 0 0 0 0 0 0 5.1816 1.9466 -0.2489 H 0 0 0 0 0 0 4.7973 3.4077 -1.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00111788 > 10_S_18_12_9_11 > -4.7942 > 0.00013918 > 1 > 10_S_18_12_9_11 > 10_S_18_12_9_11 > ZINC00111788-295 $$$$ ZINC00111791 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.3624 -0.5595 -6.3880 C 0 0 0 0 0 0 -0.4319 -0.0535 -4.9621 C 0 0 0 0 0 0 0.2655 -0.7217 -3.9378 C 0 0 0 0 0 0 0.1977 -0.2515 -2.6132 C 0 0 0 0 0 0 -0.5692 0.8925 -2.2956 C 0 0 0 0 0 0 -1.2736 1.5614 -3.3258 C 0 0 0 0 0 0 -1.2011 1.0849 -4.6518 C 0 0 0 0 0 0 -2.1126 2.7932 -3.0278 C 0 0 0 0 0 0 -0.6427 1.3660 -1.0349 N 0 0 0 0 0 0 0.1992 1.0152 0.0920 C 0 0 2 0 0 0 0.3701 -0.0590 0.1702 H 0 0 0 0 0 0 -0.4835 1.4960 1.2936 N 0 0 0 0 0 0 0.2826 2.3648 2.0631 C 0 0 0 0 0 0 0.2084 3.0265 3.2511 C 0 0 0 0 0 0 1.4575 3.7273 3.3001 C 0 0 0 0 0 0 2.2252 3.5050 2.2341 N 0 0 0 0 0 0 1.4725 2.6669 1.4981 N 0 0 0 0 0 0 1.7860 1.9263 0.0100 S 0 0 0 0 0 0 1.9648 4.6385 4.3765 C 0 0 0 0 0 0 -1.1876 -1.2444 -6.5842 H 0 0 0 0 0 0 -0.4247 0.2667 -7.0968 H 0 0 0 0 0 0 0.5739 -1.0879 -6.5702 H 0 0 0 0 0 0 0.8554 -1.5985 -4.1611 H 0 0 0 0 0 0 0.7441 -0.7881 -1.8538 H 0 0 0 0 0 0 -1.7392 1.5948 -5.4375 H 0 0 0 0 0 0 -1.4828 3.5975 -2.6472 H 0 0 0 0 0 0 -2.6197 3.1572 -3.9214 H 0 0 0 0 0 0 -2.8737 2.5618 -2.2820 H 0 0 0 0 0 0 -1.0633 2.2792 -0.9633 H 0 0 0 0 0 0 -1.3463 1.0599 1.5825 H 0 0 0 0 0 0 -0.5983 3.0178 3.9674 H 0 0 0 0 0 0 2.8938 4.2592 4.8023 H 0 0 0 0 0 0 2.1621 5.6354 3.9822 H 0 0 0 0 0 0 1.2421 4.7367 5.1861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00111791 > 10_R_18_12_9_11 > -4.79477 > 0.000174063 > 1 > 10_R_18_12_9_11 > 10_R_18_12_9_11 > ZINC00111791-296 $$$$ ZINC00111800 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.8387 0.6824 -1.2061 C 0 0 0 0 0 0 2.3376 1.1901 0.1518 C 0 0 0 0 0 0 1.0753 2.0343 0.0262 C 0 0 0 0 0 0 1.2064 3.4394 -0.0019 C 0 0 0 0 0 0 0.0708 4.2628 -0.1074 C 0 0 0 0 0 0 -1.2075 3.6832 -0.1873 C 0 0 0 0 0 0 -1.3489 2.2833 -0.1648 C 0 0 0 0 0 0 -0.2135 1.4468 -0.0604 C 0 0 0 0 0 0 -0.3344 0.1035 -0.0438 N 0 0 0 0 0 0 -1.5298 -0.6785 0.2033 C 0 0 1 0 0 0 -2.4013 -0.2971 -0.3295 H 0 0 0 0 0 0 -1.2382 -2.0424 -0.2392 N 0 0 0 0 0 0 -1.4093 -3.0017 0.7530 C 0 0 0 0 0 0 -1.3622 -4.3552 0.8961 C 0 0 0 0 0 0 -1.6727 -4.5366 2.2834 C 0 0 0 0 0 0 -1.8938 -3.3900 2.9250 N 0 0 0 0 0 0 -1.7228 -2.4720 1.9561 N 0 0 0 0 0 0 -1.8578 -0.7866 2.0019 S 0 0 0 0 0 0 -1.7715 -5.8216 3.0483 C 0 0 0 0 0 0 2.0896 0.0599 -1.6965 H 0 0 0 0 0 0 3.0678 1.5133 -1.8740 H 0 0 0 0 0 0 3.7443 0.0868 -1.0910 H 0 0 0 0 0 0 3.1193 1.7843 0.6264 H 0 0 0 0 0 0 2.1595 0.3540 0.8285 H 0 0 0 0 0 0 2.1845 3.8936 0.0579 H 0 0 0 0 0 0 0.1809 5.3376 -0.1274 H 0 0 0 0 0 0 -2.0819 4.3118 -0.2696 H 0 0 0 0 0 0 -2.3433 1.8715 -0.2351 H 0 0 0 0 0 0 0.5245 -0.3859 0.1535 H 0 0 0 0 0 0 -1.1143 -2.2301 -1.2227 H 0 0 0 0 0 0 -1.1422 -5.0958 0.1430 H 0 0 0 0 0 0 -1.0587 -5.8401 3.8727 H 0 0 0 0 0 0 -2.7693 -5.9493 3.4683 H 0 0 0 0 0 0 -1.5657 -6.6801 2.4097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00111800 > 10_S_18_12_9_11 > 0.803697 > 4.98116e-05 > 1 > 10_S_18_12_9_11 > 10_S_18_12_9_11 > ZINC00111800-297 $$$$ ZINC00111802 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.4177 0.8749 4.2513 C 0 0 0 0 0 0 4.4236 1.7449 3.4858 C 0 0 0 0 0 0 5.1198 0.9795 2.3673 C 0 0 0 0 0 0 6.3950 0.4293 2.6186 C 0 0 0 0 0 0 7.0769 -0.2844 1.6162 C 0 0 0 0 0 0 6.4847 -0.4526 0.3522 C 0 0 0 0 0 0 5.2117 0.0884 0.0929 C 0 0 0 0 0 0 4.5174 0.8049 1.0949 C 0 0 0 0 0 0 3.2894 1.3141 0.8687 N 0 0 0 0 0 0 2.3585 0.9337 -0.1752 C 0 0 2 0 0 0 2.8301 0.8616 -1.1556 H 0 0 0 0 0 0 1.3156 1.9598 -0.2000 N 0 0 0 0 0 0 0.0324 1.4603 -0.0057 C 0 0 0 0 0 0 -1.2550 1.9042 0.0042 C 0 0 0 0 0 0 -1.9971 0.7125 0.2928 C 0 0 0 0 0 0 -1.2244 -0.3628 0.4409 N 0 0 0 0 0 0 0.0118 0.1338 0.2517 N 0 0 0 0 0 0 1.5190 -0.6334 0.2661 S 0 0 0 0 0 0 -3.4810 0.5594 0.4361 C 0 0 0 0 0 0 2.6340 0.4975 3.5937 H 0 0 0 0 0 0 3.9110 0.0149 4.7052 H 0 0 0 0 0 0 2.9380 1.4428 5.0487 H 0 0 0 0 0 0 5.1741 2.1262 4.1791 H 0 0 0 0 0 0 3.9311 2.6283 3.0780 H 0 0 0 0 0 0 6.8572 0.5526 3.5870 H 0 0 0 0 0 0 8.0533 -0.7012 1.8171 H 0 0 0 0 0 0 7.0059 -0.9981 -0.4207 H 0 0 0 0 0 0 4.7857 -0.0579 -0.8872 H 0 0 0 0 0 0 2.8381 1.6488 1.7062 H 0 0 0 0 0 0 1.5450 2.8941 -0.5041 H 0 0 0 0 0 0 -1.6131 2.9080 -0.1632 H 0 0 0 0 0 0 -3.7403 0.1842 1.4261 H 0 0 0 0 0 0 -3.9933 1.5107 0.2949 H 0 0 0 0 0 0 -3.8731 -0.1433 -0.2992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00111802 > 10_R_18_12_9_11 > 0.396665 > 7.93749e-05 > 1 > 10_R_18_12_9_11 > 10_R_18_12_9_11 > ZINC00111802-298 $$$$ ZINC00111829 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6274 -2.2320 -4.4589 C 0 0 0 0 0 0 -1.2350 -1.2232 -3.3994 C 0 0 0 0 0 0 -2.0486 -1.0368 -2.2642 C 0 0 0 0 0 0 -1.6856 -0.0956 -1.2811 C 0 0 0 0 0 0 -0.5025 0.6655 -1.4161 C 0 0 0 0 0 0 0.3002 0.4839 -2.5675 C 0 0 0 0 0 0 -0.0617 -0.4576 -3.5506 C 0 0 0 0 0 0 -0.1474 1.6594 -0.3583 C 0 0 0 0 0 0 -1.0234 2.2039 0.3174 O 0 0 0 0 0 0 1.2969 2.0023 -0.1650 C 0 0 0 0 0 0 1.5979 3.3790 -0.0550 C 0 0 0 0 0 0 2.9146 3.8258 0.1477 C 0 0 0 0 0 0 3.9689 2.8844 0.2315 C 0 0 0 0 0 0 3.6786 1.5106 0.1517 C 0 0 0 0 0 0 2.3573 1.0540 -0.0441 C 0 0 0 0 0 0 2.1753 -0.2798 -0.0914 N 0 0 0 0 0 0 5.2750 3.2845 0.4048 O 0 0 0 0 0 0 5.5093 4.6627 0.1367 C 0 0 0 0 0 0 4.4178 5.5099 0.8090 C 0 0 0 0 0 0 3.1505 5.1770 0.2533 O 0 0 0 0 0 0 -2.2615 -1.7604 -5.2100 H 0 0 0 0 0 0 -0.7465 -2.6370 -4.9577 H 0 0 0 0 0 0 -2.1769 -3.0650 -4.0192 H 0 0 0 0 0 0 -2.9564 -1.6108 -2.1431 H 0 0 0 0 0 0 -2.3205 0.0417 -0.4163 H 0 0 0 0 0 0 1.2011 1.0652 -2.7055 H 0 0 0 0 0 0 0.5638 -0.5854 -4.4226 H 0 0 0 0 0 0 0.8045 4.1105 -0.1183 H 0 0 0 0 0 0 4.4944 0.8088 0.2413 H 0 0 0 0 0 0 1.3214 -0.6828 -0.4588 H 0 0 0 0 0 0 2.9699 -0.9042 -0.0857 H 0 0 0 0 0 0 5.5239 4.8332 -0.9408 H 0 0 0 0 0 0 6.4925 4.9350 0.5206 H 0 0 0 0 0 0 4.6064 6.5714 0.6480 H 0 0 0 0 0 0 4.4056 5.3430 1.8871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00111829 > 48.6448 > 6.23986e-05 > 1 > ZINC00111829-299 $$$$ ZINC00111884 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.9639 1.7319 0.8429 C 0 0 0 0 0 0 0.1414 2.8652 0.9580 C 0 0 0 0 0 0 -1.0042 2.9572 0.1380 C 0 0 0 0 0 0 -1.2745 1.8907 -0.7403 C 0 0 0 0 0 0 -0.4937 0.8001 -0.8486 N 0 0 0 0 0 0 0.6089 0.7327 -0.0782 C 0 0 0 0 0 0 -1.9275 4.0351 0.2167 N 0 0 0 0 0 0 -1.6727 5.3691 0.1948 C 0 0 0 0 0 0 -0.1795 6.0850 -0.0406 S 0 0 0 0 0 0 -2.8486 6.0258 0.3692 N 0 0 0 0 0 0 -3.0405 7.4803 0.3680 C 0 0 0 0 0 0 -2.9024 8.0018 1.8175 C 0 0 0 0 0 0 -2.9176 9.5290 2.0204 C 0 0 0 0 0 0 -2.0864 10.3380 1.0045 C 0 0 0 0 0 0 -2.9160 11.0303 -0.0957 C 0 0 0 0 0 0 -3.5912 10.1159 -1.1379 C 0 0 0 0 0 0 -4.7420 9.2514 -0.5840 C 0 0 0 0 0 0 -4.3929 7.7740 -0.3174 C 0 0 0 0 0 0 1.8527 1.6317 1.4475 H 0 0 0 0 0 0 0.3858 3.6398 1.6702 H 0 0 0 0 0 0 -2.1518 1.9076 -1.3705 H 0 0 0 0 0 0 1.2203 -0.1505 -0.1910 H 0 0 0 0 0 0 -2.8949 3.7607 0.1667 H 0 0 0 0 0 0 -3.6789 5.4808 0.5297 H 0 0 0 0 0 0 -2.2622 7.9267 -0.2475 H 0 0 0 0 0 0 -3.6689 7.5531 2.4502 H 0 0 0 0 0 0 -1.9516 7.6409 2.2134 H 0 0 0 0 0 0 -2.5159 9.7206 3.0164 H 0 0 0 0 0 0 -3.9377 9.9051 2.0706 H 0 0 0 0 0 0 -1.2853 9.7356 0.5742 H 0 0 0 0 0 0 -1.5720 11.1266 1.5556 H 0 0 0 0 0 0 -2.2504 11.7073 -0.6331 H 0 0 0 0 0 0 -3.6665 11.6739 0.3652 H 0 0 0 0 0 0 -2.8533 9.5105 -1.6651 H 0 0 0 0 0 0 -4.0110 10.7690 -1.9044 H 0 0 0 0 0 0 -5.5538 9.2601 -1.3126 H 0 0 0 0 0 0 -5.1775 9.7131 0.3004 H 0 0 0 0 0 0 -4.3900 7.2689 -1.2849 H 0 0 0 0 0 0 -5.2059 7.3198 0.2502 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 7 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 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 1 0 0 0 10 24 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 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 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 M END > ZINC00111884 > -20.2213 > 9.80233e-05 > 1 > ZINC00111884-300 $$$$ ZINC00111980 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0020 5.6323 4.9212 C 0 0 0 0 0 0 -2.3421 4.6429 4.0167 C 0 0 0 0 0 0 -1.9798 4.6438 2.6913 C 0 0 0 0 0 0 -2.1759 5.7967 1.7951 C 0 0 0 0 0 0 -3.0682 6.6171 2.0109 O 0 0 0 0 0 0 -1.2238 6.0121 0.6951 C 0 0 0 0 0 0 -0.4918 5.1074 -0.0063 C 0 0 0 0 0 0 -0.5855 3.6480 0.1141 C 0 0 0 0 0 0 -0.9123 2.8721 1.1758 C 0 0 0 0 0 0 -1.3881 3.3765 2.4663 C 0 0 0 0 0 0 -1.4058 2.6921 3.6507 C 0 0 0 0 0 0 -1.9899 3.4636 4.6066 O 0 0 0 0 0 0 -0.9555 1.3397 4.0901 C 0 0 0 0 0 0 -0.9548 1.4932 1.1281 O 0 0 0 0 0 0 -0.5726 0.8257 -0.0682 C 0 0 0 0 0 0 0.4778 5.6166 -1.0215 C 0 0 0 0 0 0 1.6250 4.8524 -1.3493 C 0 0 0 0 0 0 2.5517 5.3135 -2.3037 C 0 0 0 0 0 0 2.3463 6.5440 -2.9502 C 0 0 0 0 0 0 1.2106 7.3148 -2.6410 C 0 0 0 0 0 0 0.2843 6.8552 -1.6844 C 0 0 0 0 0 0 3.2499 6.9780 -3.8733 O 0 0 0 0 0 0 -4.0253 5.8247 4.5986 H 0 0 0 0 0 0 -3.0352 5.2678 5.9481 H 0 0 0 0 0 0 -2.4641 6.5801 4.9168 H 0 0 0 0 0 0 -1.0864 7.0614 0.4954 H 0 0 0 0 0 0 -0.3472 3.1457 -0.8087 H 0 0 0 0 0 0 -0.9314 1.2669 5.1773 H 0 0 0 0 0 0 -1.6294 0.5711 3.7124 H 0 0 0 0 0 0 0.0448 1.1262 3.7140 H 0 0 0 0 0 0 -0.6319 -0.2508 0.0913 H 0 0 0 0 0 0 0.4561 1.0575 -0.3479 H 0 0 0 0 0 0 -1.2417 1.0693 -0.8946 H 0 0 0 0 0 0 1.8274 3.9125 -0.8577 H 0 0 0 0 0 0 3.4258 4.7230 -2.5371 H 0 0 0 0 0 0 1.0340 8.2586 -3.1353 H 0 0 0 0 0 0 -0.5880 7.4632 -1.5003 H 0 0 0 0 0 0 3.0378 7.8165 -4.2527 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 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 27 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 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 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 > ZINC00111980 > 9.67328 > 9.24772e-05 > 1 > ZINC00111980-301 $$$$ ZINC00112038 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.9233 -0.9399 0.5408 C 0 0 0 0 0 0 4.6780 -0.2651 0.5447 O 0 0 0 0 0 0 3.6847 -0.7139 -0.2449 C 0 0 0 0 0 0 3.7982 -1.6925 -0.9855 O 0 0 0 0 0 0 2.4362 0.0949 -0.1317 C 0 0 0 0 0 0 1.3060 -0.2684 -0.8993 C 0 0 0 0 0 0 0.1114 0.4732 -0.8145 C 0 0 0 0 0 0 0.0312 1.5921 0.0384 C 0 0 0 0 0 0 1.1509 1.9594 0.8115 C 0 0 0 0 0 0 2.3458 1.2176 0.7267 C 0 0 0 0 0 0 -1.2557 2.3881 0.1314 C 0 0 0 0 0 0 -2.3859 1.5824 1.2981 S 0 0 0 0 0 0 -3.7453 2.7040 1.4216 C 0 0 0 0 0 0 -4.9705 2.3695 0.8141 C 0 0 0 0 0 0 -6.0622 3.2562 0.8932 C 0 0 0 0 0 0 -5.9272 4.4776 1.5821 C 0 0 0 0 0 0 -4.7041 4.8119 2.1965 C 0 0 0 0 0 0 -3.6106 3.9262 2.1216 C 0 0 0 0 0 0 -2.4538 4.2401 2.7243 N 0 0 0 0 0 0 6.3694 -0.9262 -0.4546 H 0 0 0 0 0 0 6.6125 -0.4529 1.2303 H 0 0 0 0 0 0 5.8035 -1.9779 0.8541 H 0 0 0 0 0 0 1.3506 -1.1252 -1.5574 H 0 0 0 0 0 0 -0.7461 0.1768 -1.4013 H 0 0 0 0 0 0 1.0959 2.8104 1.4749 H 0 0 0 0 0 0 3.1886 1.5212 1.3307 H 0 0 0 0 0 0 -1.0460 3.4074 0.4570 H 0 0 0 0 0 0 -1.7298 2.4556 -0.8481 H 0 0 0 0 0 0 -5.0706 1.4328 0.2860 H 0 0 0 0 0 0 -7.0014 2.9990 0.4249 H 0 0 0 0 0 0 -6.7632 5.1593 1.6420 H 0 0 0 0 0 0 -4.6153 5.7511 2.7225 H 0 0 0 0 0 0 -1.8300 3.4540 2.8616 H 0 0 0 0 0 0 -2.4858 4.8805 3.5028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00112038 > 2.73389 > 0.000101689 > 1 > ZINC00112038-302 $$$$ ZINC00112345 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4387 2.2202 0.6261 C 0 0 0 0 0 0 -0.1605 1.4070 0.4995 C 0 0 0 0 0 0 -0.2243 0.0038 0.6258 C 0 0 0 0 0 0 0.9425 -0.7712 0.5173 C 0 0 0 0 0 0 2.1783 -0.1447 0.2788 C 0 0 0 0 0 0 2.2548 1.2612 0.1437 C 0 0 0 0 0 0 1.0780 2.0564 0.2593 C 0 0 0 0 0 0 1.1181 3.4046 0.1468 N 0 0 0 0 0 0 2.2966 4.0098 -0.0784 C 0 0 0 0 0 0 3.5078 3.3101 -0.2023 C 0 0 0 0 0 0 3.4907 1.9115 -0.0992 C 0 0 0 0 0 0 4.6579 1.2450 -0.2311 N 0 0 0 0 0 0 5.1871 0.5245 -1.2373 C 0 0 0 0 0 0 4.4194 0.1651 -2.3671 C 0 0 0 0 0 0 4.9945 -0.5894 -3.4072 C 0 0 0 0 0 0 6.3425 -0.9883 -3.3230 C 0 0 0 0 0 0 7.1115 -0.6324 -2.2001 C 0 0 0 0 0 0 6.5361 0.1220 -1.1599 C 0 0 0 0 0 0 6.9118 -1.7188 -4.3225 O 0 0 0 0 0 0 2.2572 5.5183 -0.1903 C 0 0 0 0 0 0 -1.3529 2.9265 1.4525 H 0 0 0 0 0 0 -1.6132 2.7889 -0.2878 H 0 0 0 0 0 0 -2.3080 1.5882 0.8061 H 0 0 0 0 0 0 -1.1703 -0.4847 0.8099 H 0 0 0 0 0 0 0.8908 -1.8468 0.6184 H 0 0 0 0 0 0 3.0728 -0.7446 0.1995 H 0 0 0 0 0 0 4.4281 3.8422 -0.3937 H 0 0 0 0 0 0 5.3432 1.5348 0.4499 H 0 0 0 0 0 0 3.3843 0.4641 -2.4452 H 0 0 0 0 0 0 4.3899 -0.8538 -4.2615 H 0 0 0 0 0 0 8.1450 -0.9394 -2.1360 H 0 0 0 0 0 0 7.1429 0.3824 -0.3056 H 0 0 0 0 0 0 6.3232 -1.9124 -5.0353 H 0 0 0 0 0 0 2.4516 5.9707 0.7819 H 0 0 0 0 0 0 3.0082 5.8743 -0.8955 H 0 0 0 0 0 0 1.2808 5.8583 -0.5374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00112345 > -22.7892 > 0.000103694 > 1 > ZINC00112345-303 $$$$ ZINC00112541 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -8.3829 2.8297 -0.2796 C 0 0 0 0 0 0 -7.1195 3.6623 -0.3475 C 0 0 0 0 0 0 -7.1774 5.0540 -0.1337 C 0 0 0 0 0 0 -6.0031 5.8288 -0.2018 C 0 0 0 0 0 0 -4.7575 5.2226 -0.4753 C 0 0 0 0 0 0 -4.7092 3.8270 -0.7083 C 0 0 0 0 0 0 -5.8834 3.0517 -0.6398 C 0 0 0 0 0 0 -3.5181 6.0693 -0.5508 C 0 0 0 0 0 0 -3.5736 7.2476 -0.9020 O 0 0 0 0 0 0 -2.3955 5.4629 -0.1402 N 0 0 0 0 0 0 -1.1671 6.0423 -0.1043 N 0 0 0 0 0 0 -0.1529 5.3605 0.3080 C 0 0 0 0 0 0 1.1964 6.0166 0.3095 C 0 0 0 0 0 0 -0.2543 3.9718 0.7943 C 0 0 0 0 0 0 0.3846 2.9287 0.0911 C 0 0 0 0 0 0 0.2786 1.6001 0.5467 C 0 0 0 0 0 0 -0.4638 1.3084 1.7071 C 0 0 0 0 0 0 -1.0973 2.3464 2.4177 C 0 0 0 0 0 0 -0.9882 3.6756 1.9646 C 0 0 0 0 0 0 -1.8071 2.0686 3.5189 N 0 0 0 0 0 0 -8.8536 2.7811 -1.2618 H 0 0 0 0 0 0 -8.1632 1.8132 0.0478 H 0 0 0 0 0 0 -9.0964 3.2620 0.4225 H 0 0 0 0 0 0 -8.1210 5.5358 0.0789 H 0 0 0 0 0 0 -6.0558 6.8972 -0.0427 H 0 0 0 0 0 0 -3.7772 3.3385 -0.9527 H 0 0 0 0 0 0 -5.8319 1.9874 -0.8198 H 0 0 0 0 0 0 -2.4452 4.5078 0.1790 H 0 0 0 0 0 0 1.8956 5.4719 -0.3244 H 0 0 0 0 0 0 1.1438 7.0420 -0.0594 H 0 0 0 0 0 0 1.6070 6.0469 1.3188 H 0 0 0 0 0 0 0.9501 3.1432 -0.8050 H 0 0 0 0 0 0 0.7648 0.8022 0.0044 H 0 0 0 0 0 0 -0.5400 0.2841 2.0430 H 0 0 0 0 0 0 -1.4689 4.4783 2.5065 H 0 0 0 0 0 0 -1.8307 1.1373 3.9100 H 0 0 0 0 0 0 -2.2001 2.7993 4.0959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00112541 > 13.8743 > 9.71503e-05 > 1 > ZINC00112541-304 $$$$ ZINC00113368 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4266 6.4937 0.0315 C 0 0 0 0 0 0 1.6293 5.5465 0.0076 C 0 0 0 0 0 0 1.1676 4.2068 0.0096 O 0 0 0 0 0 0 2.0608 3.2046 -0.0090 C 0 0 0 0 0 0 3.2826 3.3546 -0.0287 O 0 0 0 0 0 0 1.4031 1.8814 -0.0034 C 0 0 0 0 0 0 0.0185 1.5478 0.0177 C 0 0 0 0 0 0 -0.0621 0.1848 0.0142 C 0 0 0 0 0 0 1.1915 -0.3499 -0.0080 O 0 0 0 0 0 0 2.0771 0.6859 -0.0185 C 0 0 0 0 0 0 3.5194 0.2934 -0.0429 C 0 0 0 0 0 0 -1.1911 -0.7430 0.0289 C 0 0 0 0 0 0 -2.5203 -0.2610 0.0439 C 0 0 0 0 0 0 -3.6117 -1.1516 0.0592 C 0 0 0 0 0 0 -3.3902 -2.5413 0.0588 C 0 0 0 0 0 0 -2.0723 -3.0347 0.0463 C 0 0 0 0 0 0 -0.9829 -2.1418 0.0308 C 0 0 0 0 0 0 -4.4279 -3.3897 0.0695 N 0 0 0 0 0 0 -0.2096 6.3420 -0.8408 H 0 0 0 0 0 0 -0.1805 6.3345 0.9230 H 0 0 0 0 0 0 0.7526 7.5339 0.0306 H 0 0 0 0 0 0 2.2636 5.7212 0.8781 H 0 0 0 0 0 0 2.2346 5.7287 -0.8817 H 0 0 0 0 0 0 -0.8179 2.2288 0.0338 H 0 0 0 0 0 0 3.6351 -0.7908 -0.0485 H 0 0 0 0 0 0 4.0130 0.6885 -0.9311 H 0 0 0 0 0 0 4.0411 0.6824 0.8318 H 0 0 0 0 0 0 -2.7195 0.8003 0.0450 H 0 0 0 0 0 0 -4.6166 -0.7562 0.0729 H 0 0 0 0 0 0 -1.8831 -4.0980 0.0499 H 0 0 0 0 0 0 0.0192 -2.5461 0.0217 H 0 0 0 0 0 0 -4.2789 -4.3731 -0.0996 H 0 0 0 0 0 0 -5.3632 -3.0496 -0.0948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00113368 > -7.62485 > 9.29269e-05 > 1 > ZINC00113368-305 $$$$ ZINC00114537 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3068 2.7093 0.0680 C 0 0 0 0 0 0 2.2239 1.6518 -0.0056 C 0 0 0 0 0 0 1.1009 1.8331 -0.8381 C 0 0 0 0 0 0 0.0996 0.8448 -0.9003 C 0 0 0 0 0 0 0.2121 -0.3390 -0.1396 C 0 0 0 0 0 0 1.3380 -0.5109 0.7029 C 0 0 0 0 0 0 2.3381 0.4781 0.7661 C 0 0 0 0 0 0 3.4091 0.3028 1.5762 F 0 0 0 0 0 0 -0.8466 -1.2834 -0.2363 N 0 0 0 0 0 0 -0.8469 -2.5895 0.0745 C 0 0 0 0 0 0 0.1485 -3.2357 0.3865 O 0 0 0 0 0 0 -2.1480 -3.2644 -0.0967 C 0 0 0 0 0 0 -2.4609 -4.5586 -0.4232 C 0 0 0 0 0 0 -3.8935 -4.6562 -0.4408 C 0 0 0 0 0 0 -4.8196 -5.6897 -0.7074 C 0 0 0 0 0 0 -6.2123 -5.4811 -0.6342 C 0 0 0 0 0 0 -6.7023 -4.1989 -0.2810 C 0 0 0 0 0 0 -5.8061 -3.1482 -0.0092 C 0 0 0 0 0 0 -4.4242 -3.3815 -0.0938 C 0 0 0 0 0 0 -3.3319 -2.5656 0.1129 N 0 0 0 0 0 0 -3.3635 -1.6251 0.4734 H 0 0 0 0 0 0 -7.0128 -6.5650 -0.9166 O 0 0 0 0 0 0 -8.4210 -6.3989 -0.8416 C 0 0 0 0 0 0 3.3950 3.0860 1.0874 H 0 0 0 0 0 0 4.2678 2.2823 -0.2205 H 0 0 0 0 0 0 3.0948 3.5508 -0.5915 H 0 0 0 0 0 0 1.0029 2.7298 -1.4328 H 0 0 0 0 0 0 -0.7511 1.0046 -1.5471 H 0 0 0 0 0 0 1.4572 -1.3912 1.3165 H 0 0 0 0 0 0 -1.6977 -0.9671 -0.6685 H 0 0 0 0 0 0 -1.7606 -5.3542 -0.6324 H 0 0 0 0 0 0 -4.4511 -6.6686 -0.9721 H 0 0 0 0 0 0 -7.7609 -3.9988 -0.2116 H 0 0 0 0 0 0 -6.1847 -2.1749 0.2608 H 0 0 0 0 0 0 -8.7726 -5.6520 -1.5546 H 0 0 0 0 0 0 -8.9077 -7.3428 -1.0868 H 0 0 0 0 0 0 -8.7361 -6.1173 0.1640 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 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 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 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 1 0 0 0 12 13 2 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 22 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 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00114537 > -4.09279 > 8.45859e-05 > 1 > ZINC00114537-306 $$$$ ZINC00114841 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.5094 2.4548 -1.4642 C 0 0 0 0 0 0 3.5454 2.7288 -0.2913 C 0 0 0 0 0 0 2.7386 4.0154 -0.5991 C 0 0 0 0 0 0 4.3705 2.9553 0.9925 C 0 0 0 0 0 0 2.6469 1.4804 -0.0878 C 0 0 0 0 0 0 3.1969 0.4094 0.1604 O 0 0 0 0 0 0 1.3156 1.6820 -0.2023 N 0 0 0 0 0 0 0.2417 0.8504 -0.0864 C 0 0 0 0 0 0 0.2364 -0.7964 0.2349 S 0 0 0 0 0 0 -0.8638 1.6095 -0.3228 N 0 0 0 0 0 0 -2.2477 1.2889 -0.2994 C 0 0 0 0 0 0 -2.8623 0.4493 0.6587 C 0 0 0 0 0 0 -4.2526 0.2283 0.6164 C 0 0 0 0 0 0 -5.0386 0.8613 -0.3654 C 0 0 0 0 0 0 -4.4372 1.7286 -1.2976 C 0 0 0 0 0 0 -3.0462 1.9510 -1.2557 C 0 0 0 0 0 0 -2.4601 2.8202 -2.1352 O 0 0 0 0 0 0 3.9673 2.2713 -2.3929 H 0 0 0 0 0 0 5.1816 3.2958 -1.6354 H 0 0 0 0 0 0 5.1316 1.5778 -1.2758 H 0 0 0 0 0 0 2.0603 4.2774 0.2145 H 0 0 0 0 0 0 3.4071 4.8665 -0.7354 H 0 0 0 0 0 0 2.1574 3.9236 -1.5181 H 0 0 0 0 0 0 4.9897 2.0881 1.2298 H 0 0 0 0 0 0 5.0389 3.8109 0.8936 H 0 0 0 0 0 0 3.7272 3.1371 1.8546 H 0 0 0 0 0 0 1.1069 2.6435 -0.3982 H 0 0 0 0 0 0 -0.7217 2.4996 -0.7741 H 0 0 0 0 0 0 -2.2815 -0.0303 1.4325 H 0 0 0 0 0 0 -4.7137 -0.4266 1.3419 H 0 0 0 0 0 0 -6.1050 0.6895 -0.3952 H 0 0 0 0 0 0 -5.0551 2.2223 -2.0328 H 0 0 0 0 0 0 -3.0587 3.1189 -2.8032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC00114841 > -2.86257 > 0.000156327 > 1 > ZINC00114841-307 $$$$ ZINC00116297 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.2625 2.1614 0.5261 C 0 0 0 0 0 0 0.0623 1.4717 0.2747 C 0 0 0 0 0 0 1.1462 2.1935 -0.2528 C 0 0 0 0 0 0 2.3862 1.5631 -0.4854 C 0 0 0 0 0 0 2.5535 0.1801 -0.1842 C 0 0 0 0 0 0 1.4420 -0.5500 0.3353 C 0 0 0 0 0 0 0.2149 0.1058 0.5671 C 0 0 0 0 0 0 1.5036 -2.0428 0.6380 C 0 0 0 0 0 0 3.8839 -0.4935 -0.4223 C 0 0 0 0 0 0 4.4436 -0.4237 -1.5161 O 0 0 0 0 0 0 4.3928 -1.0899 0.6673 N 0 0 0 0 0 0 5.5971 -1.8333 0.8535 C 0 0 0 0 0 0 6.3302 -2.3525 -0.2438 C 0 0 0 0 0 0 7.5016 -3.1031 -0.0404 C 0 0 0 0 0 0 7.9541 -3.3611 1.2633 C 0 0 0 0 0 0 7.2337 -2.8630 2.3635 C 0 0 0 0 0 0 6.0612 -2.0906 2.1796 C 0 0 0 0 0 0 5.3216 -1.5963 3.3981 C 0 0 0 0 0 0 4.0979 -1.5120 3.4348 O 0 0 0 0 0 0 6.0699 -1.1880 4.4160 N 0 0 0 0 0 0 3.5187 2.4127 -1.0473 C 0 0 0 0 0 0 -1.2904 2.5627 1.5392 H 0 0 0 0 0 0 -1.4128 2.9832 -0.1745 H 0 0 0 0 0 0 -2.0926 1.4643 0.4083 H 0 0 0 0 0 0 1.0244 3.2431 -0.4790 H 0 0 0 0 0 0 -0.6239 -0.4464 0.9662 H 0 0 0 0 0 0 2.0218 -2.5886 -0.1513 H 0 0 0 0 0 0 2.0142 -2.2237 1.5843 H 0 0 0 0 0 0 0.5036 -2.4701 0.7167 H 0 0 0 0 0 0 3.8264 -0.9753 1.5003 H 0 0 0 0 0 0 6.0076 -2.1990 -1.2624 H 0 0 0 0 0 0 8.0451 -3.4899 -0.8902 H 0 0 0 0 0 0 8.8467 -3.9504 1.4182 H 0 0 0 0 0 0 7.5842 -3.0967 3.3579 H 0 0 0 0 0 0 7.0729 -1.2004 4.3357 H 0 0 0 0 0 0 5.6037 -0.8243 5.2310 H 0 0 0 0 0 0 3.7554 2.1026 -2.0658 H 0 0 0 0 0 0 3.2523 3.4692 -1.0761 H 0 0 0 0 0 0 4.4184 2.3174 -0.4390 H 0 0 0 0 0 0 1 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 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 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00116297 > 7.22932 > 7.50496e-05 > 1 > ZINC00116297-308 $$$$ ZINC00116393 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.4559 2.4390 2.7784 C 0 0 0 0 0 0 -4.1105 2.4274 1.4340 C 0 0 0 0 0 0 -5.3308 2.8980 1.0394 C 0 0 0 0 0 0 -5.4754 2.6304 -0.3486 C 0 0 0 0 0 0 -4.3409 2.0013 -0.7774 C 0 0 0 0 0 0 -3.4941 1.8830 0.3157 N 0 0 0 0 0 0 -2.2003 1.3179 0.2964 C 0 0 0 0 0 0 -1.0735 2.0003 -0.1307 C 0 0 0 0 0 0 0.1022 1.1718 -0.0419 C 0 0 0 0 0 0 -0.1637 -0.0835 0.4508 C 0 0 0 0 0 0 -1.8484 -0.3059 0.8104 S 0 0 0 0 0 0 0.8386 -1.1699 0.6643 C 0 0 0 0 0 0 2.1520 -0.8878 -0.0837 C 0 0 0 0 0 0 2.5789 0.5837 0.0708 C 0 0 0 0 0 0 1.5044 1.5639 -0.4450 C 0 0 0 0 0 0 -1.0479 3.4071 -0.6665 C 0 0 0 0 0 0 -0.2234 3.7797 -1.5035 O 0 0 0 0 0 0 -1.9311 4.2620 -0.1312 N 0 0 0 0 0 0 -1.9652 5.6001 -0.5229 N 0 0 0 0 0 0 -3.9673 1.4929 -2.1328 C 0 0 0 0 0 0 -2.4868 2.9370 2.7418 H 0 0 0 0 0 0 -4.0737 2.9629 3.5080 H 0 0 0 0 0 0 -3.3011 1.4228 3.1420 H 0 0 0 0 0 0 -6.0530 3.3804 1.6828 H 0 0 0 0 0 0 -6.3284 2.8697 -0.9678 H 0 0 0 0 0 0 1.0408 -1.2553 1.7326 H 0 0 0 0 0 0 0.4286 -2.1306 0.3506 H 0 0 0 0 0 0 2.9368 -1.5608 0.2628 H 0 0 0 0 0 0 2.0110 -1.0980 -1.1449 H 0 0 0 0 0 0 2.7555 0.7801 1.1292 H 0 0 0 0 0 0 3.5266 0.7676 -0.4361 H 0 0 0 0 0 0 1.5609 1.6076 -1.5335 H 0 0 0 0 0 0 1.7428 2.5686 -0.0939 H 0 0 0 0 0 0 -2.6517 3.9092 0.4899 H 0 0 0 0 0 0 -1.1034 5.7899 -1.0367 H 0 0 0 0 0 0 -2.7405 5.7357 -1.1691 H 0 0 0 0 0 0 -3.6465 0.4519 -2.0850 H 0 0 0 0 0 0 -4.8146 1.5485 -2.8164 H 0 0 0 0 0 0 -3.1541 2.0796 -2.5602 H 0 0 0 0 0 0 1 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 20 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 16 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00116393 > 11.039 > 6.9548e-05 > 1 > ZINC00116393-309 $$$$ ZINC00117991 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 11.3450 2.9701 -1.7005 C 0 0 0 0 0 0 10.9161 2.6413 -0.3872 O 0 0 0 0 0 0 9.5699 2.4360 -0.1750 C 0 0 0 0 0 0 8.5837 2.5141 -1.1860 C 0 0 0 0 0 0 7.2311 2.2888 -0.8736 C 0 0 0 0 0 0 6.8373 1.9905 0.4489 C 0 0 0 0 0 0 7.8128 1.8927 1.4690 C 0 0 0 0 0 0 9.1729 2.1232 1.1398 C 0 0 0 0 0 0 7.3810 1.5697 2.7397 O 0 0 0 0 0 0 8.3421 1.5041 3.7836 C 0 0 0 0 0 0 5.3694 1.7427 0.7674 C 0 0 0 0 0 0 4.4441 2.5471 -0.0128 N 0 0 0 0 0 0 3.0772 2.5596 -0.1648 C 0 0 0 0 0 0 2.3317 1.6321 0.4461 N 0 0 0 0 0 0 2.6925 0.9007 1.0310 H 0 0 0 0 0 0 1.0174 1.9019 0.1063 C 0 0 0 0 0 0 -0.2190 1.3079 0.4179 C 0 0 0 0 0 0 -1.3965 1.8644 -0.1212 C 0 0 0 0 0 0 -1.3274 2.9986 -0.9586 C 0 0 0 0 0 0 -0.0811 3.5872 -1.2651 C 0 0 0 0 0 0 1.1121 3.0498 -0.7385 C 0 0 0 0 0 0 2.4297 3.4511 -0.8983 N 0 0 0 0 0 0 12.4260 3.1088 -1.7016 H 0 0 0 0 0 0 11.1148 2.1711 -2.4065 H 0 0 0 0 0 0 10.8930 3.9007 -2.0464 H 0 0 0 0 0 0 8.8374 2.7412 -2.2100 H 0 0 0 0 0 0 6.4951 2.3384 -1.6628 H 0 0 0 0 0 0 9.9493 2.0633 1.8860 H 0 0 0 0 0 0 7.8402 1.2582 4.7193 H 0 0 0 0 0 0 9.0840 0.7272 3.5943 H 0 0 0 0 0 0 8.8464 2.4613 3.9226 H 0 0 0 0 0 0 5.1791 1.9443 1.8221 H 0 0 0 0 0 0 5.1565 0.6863 0.6021 H 0 0 0 0 0 0 4.8869 3.3242 -0.4824 H 0 0 0 0 0 0 -0.2701 0.4407 1.0585 H 0 0 0 0 0 0 -2.3576 1.4225 0.1065 H 0 0 0 0 0 0 -2.2351 3.4203 -1.3684 H 0 0 0 0 0 0 -0.0238 4.4542 -1.9044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 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 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 35 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC00117991 > -21.9981 > 8.43273e-05 > 1 > ZINC00117991-310 $$$$ ZINC00117991 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 11.6210 2.8941 -1.3671 C 0 0 0 0 0 0 10.9328 2.8289 -0.1261 O 0 0 0 0 0 0 9.6040 2.4665 -0.1336 C 0 0 0 0 0 0 8.8567 2.2033 -1.3058 C 0 0 0 0 0 0 7.5005 1.8413 -1.2130 C 0 0 0 0 0 0 6.8736 1.7329 0.0446 C 0 0 0 0 0 0 7.6026 1.9951 1.2278 C 0 0 0 0 0 0 8.9680 2.3611 1.1190 C 0 0 0 0 0 0 6.9334 1.8880 2.4302 O 0 0 0 0 0 0 7.6712 2.0826 3.6299 C 0 0 0 0 0 0 5.4101 1.3454 0.1043 C 0 0 0 0 0 0 4.5425 2.4512 -0.2688 N 0 0 0 0 0 0 3.2048 2.4765 -0.1958 C 0 0 0 0 0 0 2.4222 1.4285 0.1611 N 0 0 0 0 0 0 2.7678 0.5137 0.4162 H 0 0 0 0 0 0 1.0911 1.8435 0.1193 C 0 0 0 0 0 0 -0.0934 1.1646 0.3931 C 0 0 0 0 0 0 -1.2910 1.8986 0.2489 C 0 0 0 0 0 0 -1.2828 3.2512 -0.1524 C 0 0 0 0 0 0 -0.0768 3.9319 -0.4280 C 0 0 0 0 0 0 1.0996 3.2010 -0.2833 C 0 0 0 0 0 0 12.6607 3.1680 -1.1876 H 0 0 0 0 0 0 11.6183 1.9294 -1.8764 H 0 0 0 0 0 0 11.1899 3.6515 -2.0230 H 0 0 0 0 0 0 9.3028 2.2712 -2.2866 H 0 0 0 0 0 0 6.9440 1.6399 -2.1166 H 0 0 0 0 0 0 9.5664 2.5718 1.9921 H 0 0 0 0 0 0 7.0143 1.9307 4.4863 H 0 0 0 0 0 0 8.4919 1.3687 3.7152 H 0 0 0 0 0 0 8.0665 3.0972 3.6955 H 0 0 0 0 0 0 5.1554 0.9904 1.1040 H 0 0 0 0 0 0 5.2474 0.5072 -0.5751 H 0 0 0 0 0 0 5.0599 3.2929 -0.4925 H 0 0 0 0 0 0 -0.1203 0.1282 0.7025 H 0 0 0 0 0 0 -2.2402 1.4155 0.4507 H 0 0 0 0 0 0 -2.2261 3.7764 -0.2499 H 0 0 0 0 0 0 -0.0923 4.9697 -0.7339 H 0 0 0 0 0 0 2.4359 3.5584 -0.4704 N 0 3 0 0 0 0 2.7839 4.4634 -0.7571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 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 13 14 1 0 0 0 13 38 2 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00117991 > 30.6745 > 0.000146028 > 1 > ZINC00117991-311 $$$$ ZINC00121839 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.8440 1.8646 -1.3521 C 0 0 0 0 0 0 -0.9381 1.4129 -0.2038 C 0 0 0 0 0 0 -1.8797 1.2299 1.3398 S 0 0 0 0 0 0 -0.6946 0.8388 2.6056 C 0 0 0 0 0 0 -0.9863 0.8270 3.9247 C 0 0 0 0 0 0 0.0752 0.4759 4.9608 C 0 0 2 0 0 0 -0.0962 1.1795 5.7740 H 0 0 0 0 0 0 1.5030 0.7323 4.4137 C 0 0 0 0 0 0 1.6596 0.3800 2.9286 C 0 0 0 0 0 0 2.7468 0.0414 2.4751 O 0 0 0 0 0 0 0.5847 0.5155 2.1381 N 0 0 0 0 0 0 -0.0639 -0.9484 5.5094 C 0 0 0 0 0 0 -0.4062 -2.0080 4.6356 C 0 0 0 0 0 0 -0.5378 -3.3242 5.1137 C 0 0 0 0 0 0 -0.3239 -3.6006 6.4745 C 0 0 0 0 0 0 0.0275 -2.5603 7.3526 C 0 0 0 0 0 0 0.1645 -1.2368 6.8817 C 0 0 0 0 0 0 0.5595 -0.1555 7.8735 C 0 0 0 0 0 0 -2.2768 1.1945 4.4172 C 0 0 0 0 0 0 -3.3029 1.5214 4.8422 N 0 0 0 0 0 0 -1.2773 1.9757 -2.2768 H 0 0 0 0 0 0 -2.6394 1.1410 -1.5338 H 0 0 0 0 0 0 -2.3106 2.8250 -1.1303 H 0 0 0 0 0 0 -0.4700 0.4615 -0.4581 H 0 0 0 0 0 0 -0.1426 2.1441 -0.0540 H 0 0 0 0 0 0 1.7321 1.7948 4.4964 H 0 0 0 0 0 0 2.2542 0.2107 5.0082 H 0 0 0 0 0 0 0.7121 0.3378 1.1549 H 0 0 0 0 0 0 -0.5681 -1.8280 3.5834 H 0 0 0 0 0 0 -0.8012 -4.1229 4.4354 H 0 0 0 0 0 0 -0.4247 -4.6106 6.8446 H 0 0 0 0 0 0 0.1942 -2.7885 8.3956 H 0 0 0 0 0 0 -0.2723 0.5289 8.0427 H 0 0 0 0 0 0 0.8381 -0.5830 8.8370 H 0 0 0 0 0 0 1.4154 0.4125 7.5086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC00121839 > 6_R_5_12_8_7 > 14.5156 > 7.51953e-05 > 1 > 6_R_5_12_8_7 > 6_R_5_12_8_7 > ZINC00121839-312 $$$$ ZINC00121842 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.4611 -5.3657 2.2519 C 0 0 0 0 0 0 1.3557 -4.2041 1.2605 C 0 0 0 0 0 0 1.7920 -2.6270 2.0511 S 0 0 0 0 0 0 1.7601 -1.3979 0.7674 C 0 0 0 0 0 0 2.2253 -0.1395 0.9258 C 0 0 0 0 0 0 2.1625 0.8706 -0.2142 C 0 0 1 0 0 0 3.1138 1.3979 -0.1622 H 0 0 0 0 0 0 2.0955 0.1619 -1.5915 C 0 0 0 0 0 0 1.2441 -1.1145 -1.5800 C 0 0 0 0 0 0 0.6808 -1.5024 -2.5972 O 0 0 0 0 0 0 1.1903 -1.8188 -0.4400 N 0 0 0 0 0 0 1.0292 1.8901 -0.0564 C 0 0 0 0 0 0 -0.2329 1.4692 0.4267 C 0 0 0 0 0 0 -1.2899 2.3847 0.5785 C 0 0 0 0 0 0 -1.1004 3.7361 0.2443 C 0 0 0 0 0 0 0.1444 4.1671 -0.2473 C 0 0 0 0 0 0 1.2101 3.2553 -0.4055 C 0 0 0 0 0 0 2.5286 3.7750 -0.9539 C 0 0 0 0 0 0 2.8460 0.2903 2.1395 C 0 0 0 0 0 0 3.3834 0.6511 3.0994 N 0 0 0 0 0 0 2.4748 -5.4581 2.6430 H 0 0 0 0 0 0 0.7884 -5.2230 3.0982 H 0 0 0 0 0 0 1.2009 -6.3113 1.7755 H 0 0 0 0 0 0 0.3391 -4.1454 0.8706 H 0 0 0 0 0 0 2.0246 -4.3793 0.4168 H 0 0 0 0 0 0 1.7480 0.8423 -2.3701 H 0 0 0 0 0 0 3.0989 -0.1486 -1.8831 H 0 0 0 0 0 0 0.6766 -2.6850 -0.4589 H 0 0 0 0 0 0 -0.4112 0.4358 0.6834 H 0 0 0 0 0 0 -2.2474 2.0494 0.9499 H 0 0 0 0 0 0 -1.9104 4.4416 0.3603 H 0 0 0 0 0 0 0.2740 5.2084 -0.5053 H 0 0 0 0 0 0 2.8634 3.1713 -1.7975 H 0 0 0 0 0 0 2.4351 4.8031 -1.3048 H 0 0 0 0 0 0 3.2966 3.7575 -0.1802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC00121842 > 6_S_5_12_8_7 > 14.5156 > 9.87437e-05 > 1 > 6_S_5_12_8_7 > 6_S_5_12_8_7 > ZINC00121842-313 $$$$ ZINC00122118 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.4609 2.3374 5.0293 C 0 0 0 0 0 0 -4.9842 1.0937 4.2870 C 0 0 0 0 0 0 -6.3402 1.4006 3.6249 C 0 0 0 0 0 0 -5.1882 -0.0372 5.3143 C 0 0 0 0 0 0 -3.9819 0.6736 3.2271 C 0 0 0 0 0 0 -3.2787 -0.5614 3.0984 C 0 0 0 0 0 0 -2.5211 -0.3744 1.9763 C 0 0 0 0 0 0 -2.7789 0.8822 1.4674 N 0 0 0 0 0 0 -3.6755 1.5244 2.2523 N 0 0 0 0 0 0 -2.2240 1.5618 0.3071 C 0 0 0 0 0 0 -0.8189 2.0691 0.5887 C 0 0 0 0 0 0 0.2925 1.4933 -0.0627 C 0 0 0 0 0 0 1.5922 1.9663 0.2038 C 0 0 0 0 0 0 1.7859 3.0169 1.1217 C 0 0 0 0 0 0 0.6792 3.5933 1.7748 C 0 0 0 0 0 0 -0.6203 3.1203 1.5085 C 0 0 0 0 0 0 -1.6191 -1.3948 1.3932 C 0 0 0 0 0 0 -1.3360 -1.4328 0.2010 O 0 0 0 0 0 0 -1.0790 -2.2559 2.2479 N 0 0 0 0 0 0 -4.3268 3.1774 4.3465 H 0 0 0 0 0 0 -5.1494 2.6583 5.8110 H 0 0 0 0 0 0 -3.4943 2.1414 5.4942 H 0 0 0 0 0 0 -6.7199 0.5334 3.0839 H 0 0 0 0 0 0 -7.0904 1.6907 4.3605 H 0 0 0 0 0 0 -6.2533 2.2171 2.9068 H 0 0 0 0 0 0 -4.2549 -0.2901 5.8183 H 0 0 0 0 0 0 -5.9059 0.2500 6.0832 H 0 0 0 0 0 0 -5.5661 -0.9430 4.8388 H 0 0 0 0 0 0 -3.3366 -1.4388 3.7222 H 0 0 0 0 0 0 -2.8653 2.4039 0.0435 H 0 0 0 0 0 0 -2.2351 0.8844 -0.5468 H 0 0 0 0 0 0 0.1513 0.6823 -0.7636 H 0 0 0 0 0 0 2.4400 1.5216 -0.2965 H 0 0 0 0 0 0 2.7828 3.3797 1.3255 H 0 0 0 0 0 0 0.8254 4.3976 2.4810 H 0 0 0 0 0 0 -1.4699 3.5575 2.0150 H 0 0 0 0 0 0 -1.2816 -2.1629 3.2286 H 0 0 0 0 0 0 -0.4362 -2.9420 1.8900 H 0 0 0 0 0 0 1 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 9 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 17 1 0 0 0 8 9 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC00122118 > -23.5314 > 5.09696e-05 > 1 > ZINC00122118-314 $$$$ ZINC00122667 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2096 1.5185 0.3245 C 0 0 0 0 0 0 0.0124 0.9099 -0.0319 C 0 0 0 0 0 0 1.1866 1.6838 -0.1264 C 0 0 0 0 0 0 1.1206 3.0650 0.1400 C 0 0 0 0 0 0 -0.1036 3.6969 0.4993 C 0 0 0 0 0 0 -1.2671 2.9040 0.5879 C 0 0 0 0 0 0 0.0723 5.0493 0.7019 N 0 0 0 0 0 0 1.3745 5.2123 0.4685 C 0 0 0 0 0 0 2.0575 4.0906 0.1368 N 0 0 0 0 0 0 3.4716 3.9680 -0.1725 C 0 0 0 0 0 0 3.7570 4.3216 -1.6373 C 0 0 0 0 0 0 5.1199 4.0821 -1.9089 O 0 0 0 0 0 0 2.1886 6.7780 0.5752 S 0 0 0 0 0 0 0.8283 7.9084 0.1441 C 0 0 0 0 0 0 0.4411 7.7818 -1.3440 C 0 0 0 0 0 0 -0.6726 8.7716 -1.7236 C 0 0 0 0 0 0 -0.2734 10.2170 -1.3879 C 0 0 0 0 0 0 0.1167 10.3525 0.0923 C 0 0 0 0 0 0 1.2293 9.3597 0.4675 C 0 0 0 0 0 0 -2.1076 0.9196 0.3968 H 0 0 0 0 0 0 0.0467 -0.1534 -0.2312 H 0 0 0 0 0 0 2.1250 1.2239 -0.3975 H 0 0 0 0 0 0 -2.2003 3.3726 0.8605 H 0 0 0 0 0 0 4.0449 4.6082 0.4994 H 0 0 0 0 0 0 3.7870 2.9457 0.0382 H 0 0 0 0 0 0 3.1460 3.7151 -2.3078 H 0 0 0 0 0 0 3.5239 5.3689 -1.8365 H 0 0 0 0 0 0 5.3104 4.3547 -2.7947 H 0 0 0 0 0 0 -0.0334 7.6544 0.7631 H 0 0 0 0 0 0 1.3172 7.9622 -1.9681 H 0 0 0 0 0 0 0.1086 6.7674 -1.5652 H 0 0 0 0 0 0 -1.5879 8.5107 -1.1903 H 0 0 0 0 0 0 -0.9007 8.6854 -2.7866 H 0 0 0 0 0 0 -1.0958 10.8948 -1.6202 H 0 0 0 0 0 0 0.5640 10.5222 -2.0172 H 0 0 0 0 0 0 -0.7578 10.1749 0.7198 H 0 0 0 0 0 0 0.4429 11.3722 0.3000 H 0 0 0 0 0 0 1.4600 9.4517 1.5296 H 0 0 0 0 0 0 2.1438 9.6173 -0.0685 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 9 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 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00122667 > 7.68544 > 0.000106604 > 1 > ZINC00122667-315 $$$$ ZINC00122667 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7224 1.1548 0.4082 C 0 0 0 0 0 0 0.5074 0.8739 -0.2242 C 0 0 0 0 0 0 1.5200 1.8513 -0.3279 C 0 0 0 0 0 0 1.2506 3.1028 0.2204 C 0 0 0 0 0 0 0.0124 3.3897 0.8383 C 0 0 0 0 0 0 -0.9941 2.4305 0.9530 C 0 0 0 0 0 0 1.2714 5.2542 0.9040 C 0 0 0 0 0 0 2.0020 4.2781 0.3096 N 0 0 0 0 0 0 3.3699 4.3196 -0.2371 C 0 0 0 0 0 0 3.4023 4.7667 -1.7075 C 0 0 0 0 0 0 2.4836 4.0024 -2.4649 O 0 0 0 0 0 0 1.7890 6.9088 1.1953 S 0 0 0 0 0 0 0.6542 7.9651 0.2505 C 0 0 0 0 0 0 0.8132 7.7395 -1.2656 C 0 0 0 0 0 0 -0.1284 8.6503 -2.0702 C 0 0 0 0 0 0 0.0882 10.1291 -1.7117 C 0 0 0 0 0 0 -0.0596 10.3635 -0.1999 C 0 0 0 0 0 0 0.8795 9.4467 0.6013 C 0 0 0 0 0 0 -1.4732 0.3741 0.4651 H 0 0 0 0 0 0 0.6774 -0.1091 -0.6475 H 0 0 0 0 0 0 2.4496 1.6504 -0.8436 H 0 0 0 0 0 0 -1.9455 2.6327 1.4260 H 0 0 0 0 0 0 3.9593 5.0055 0.3740 H 0 0 0 0 0 0 3.8325 3.3395 -0.1173 H 0 0 0 0 0 0 3.1449 5.8235 -1.7914 H 0 0 0 0 0 0 4.4075 4.6517 -2.1170 H 0 0 0 0 0 0 2.5609 4.2563 -3.3755 H 0 0 0 0 0 0 -0.3618 7.6954 0.5409 H 0 0 0 0 0 0 1.8442 7.9428 -1.5594 H 0 0 0 0 0 0 0.6184 6.6982 -1.5242 H 0 0 0 0 0 0 -1.1660 8.3753 -1.8761 H 0 0 0 0 0 0 0.0331 8.5027 -3.1390 H 0 0 0 0 0 0 -0.6216 10.7536 -2.2566 H 0 0 0 0 0 0 1.0815 10.4443 -2.0355 H 0 0 0 0 0 0 -1.0935 10.1866 0.0999 H 0 0 0 0 0 0 0.1519 11.4078 0.0349 H 0 0 0 0 0 0 0.7262 9.6090 1.6690 H 0 0 0 0 0 0 1.9154 9.7221 0.3964 H 0 0 0 0 0 0 0.0678 4.7258 1.2446 N 0 3 0 0 0 0 -0.6407 5.2587 1.7269 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 39 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00122667 > 21.8128 > 0.000137705 > 1 > ZINC00122667-316 $$$$ ZINC00122729 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.6517 -2.4416 1.9572 C 0 0 0 0 0 0 -5.9957 -1.9394 0.6606 C 0 0 0 0 0 0 -6.6063 -2.6125 -0.5781 C 0 0 0 0 0 0 -6.0566 -0.4119 0.5492 C 0 0 0 0 0 0 -7.3258 0.2112 0.5587 C 0 0 0 0 0 0 -7.4483 1.6088 0.4650 C 0 0 0 0 0 0 -6.2967 2.4045 0.3524 C 0 0 0 0 0 0 -5.0265 1.8019 0.3351 C 0 0 0 0 0 0 -4.8892 0.3960 0.4425 C 0 0 0 0 0 0 -3.6118 -0.2263 0.3860 N 0 0 0 0 0 0 -2.4177 0.2539 0.7706 C 0 0 0 0 0 0 -2.2161 1.3704 1.2416 O 0 0 0 0 0 0 -1.2807 -0.7074 0.5882 C 0 0 0 0 0 0 -1.3932 -2.0216 1.1022 C 0 0 0 0 0 0 -0.3167 -2.9236 1.0054 C 0 0 0 0 0 0 0.8872 -2.5171 0.4032 C 0 0 0 0 0 0 1.0091 -1.2112 -0.1083 C 0 0 0 0 0 0 -0.0679 -0.2996 -0.0313 C 0 0 0 0 0 0 0.0956 1.0385 -0.6280 N 0 3 0 0 0 0 1.1037 1.6699 -0.3303 O 0 0 0 0 0 0 -0.7351 1.4048 -1.4539 O 0 5 0 0 0 0 -7.7171 -2.2145 1.9928 H 0 0 0 0 0 0 -6.5454 -3.5219 2.0586 H 0 0 0 0 0 0 -6.1871 -1.9828 2.8308 H 0 0 0 0 0 0 -4.9601 -2.2688 0.7113 H 0 0 0 0 0 0 -6.1000 -2.2888 -1.4882 H 0 0 0 0 0 0 -6.5192 -3.6978 -0.5211 H 0 0 0 0 0 0 -7.6644 -2.3731 -0.6876 H 0 0 0 0 0 0 -8.2229 -0.3847 0.6377 H 0 0 0 0 0 0 -8.4256 2.0697 0.4751 H 0 0 0 0 0 0 -6.3839 3.4783 0.2725 H 0 0 0 0 0 0 -4.1630 2.4421 0.2257 H 0 0 0 0 0 0 -3.6027 -1.1778 0.0607 H 0 0 0 0 0 0 -2.2984 -2.3368 1.6021 H 0 0 0 0 0 0 -0.4078 -3.9229 1.4081 H 0 0 0 0 0 0 1.7189 -3.2043 0.3355 H 0 0 0 0 0 0 1.9332 -0.9003 -0.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 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 M CHG 2 19 1 21 -1 M END > ZINC00122729 > 9.40444 > 4.61346e-05 > 1 > ZINC00122729-317 $$$$ ZINC00122971 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2573 9.3978 0.3614 C 0 0 0 0 0 0 0.4452 8.0648 0.2029 C 0 0 0 0 0 0 1.7879 8.0279 -0.2434 C 0 0 0 0 0 0 2.4546 6.7928 -0.3917 C 0 0 0 0 0 0 1.7473 5.6174 -0.0850 C 0 0 0 0 0 0 0.4093 5.6206 0.3649 C 0 0 0 0 0 0 -0.2408 6.8648 0.5073 C 0 0 0 0 0 0 -0.0094 4.3233 0.5792 N 0 0 0 0 0 0 1.0817 3.5977 0.2789 C 0 0 0 0 0 0 2.1712 4.3057 -0.1570 O 0 0 0 0 0 0 1.1770 2.1421 0.2959 C 0 0 0 0 0 0 0.1018 1.4066 -0.2470 C 0 0 0 0 0 0 0.1401 0.0004 -0.2808 C 0 0 0 0 0 0 1.2580 -0.6835 0.2312 C 0 0 0 0 0 0 2.3303 0.0417 0.7826 C 0 0 0 0 0 0 2.2978 1.4500 0.8218 C 0 0 0 0 0 0 3.6326 2.2714 1.5541 Cl 0 0 0 0 0 0 -0.8841 -0.6862 -0.8013 N 0 0 0 0 0 0 3.8908 6.7273 -0.8701 C 0 0 0 0 0 0 0.0857 10.1098 -0.3901 H 0 0 0 0 0 0 -1.3367 9.2897 0.2503 H 0 0 0 0 0 0 -0.0541 9.8160 1.3476 H 0 0 0 0 0 0 2.3061 8.9498 -0.4715 H 0 0 0 0 0 0 -1.2632 6.8780 0.8517 H 0 0 0 0 0 0 -0.7506 1.9421 -0.6401 H 0 0 0 0 0 0 1.3031 -1.7627 0.2108 H 0 0 0 0 0 0 3.1831 -0.4848 1.1846 H 0 0 0 0 0 0 -1.7389 -0.2238 -1.0778 H 0 0 0 0 0 0 -0.9248 -1.6941 -0.7478 H 0 0 0 0 0 0 3.9222 6.4827 -1.9319 H 0 0 0 0 0 0 4.4032 7.6774 -0.7179 H 0 0 0 0 0 0 4.4391 5.9567 -0.3266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00122971 > 6.4347 > 0.00013212 > 1 > ZINC00122971-318 $$$$ ZINC00123258 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.4298 0.1911 0.2802 C 0 0 0 0 0 0 2.7721 1.5581 0.1511 C 0 0 0 0 0 0 1.4492 1.8471 0.1560 C 0 0 0 0 0 0 1.0051 3.3094 0.0164 C 0 0 2 0 0 0 0.3640 3.3473 -0.8650 H 0 0 0 0 0 0 2.1240 4.2144 -0.2855 N 0 0 0 0 0 0 3.4403 3.8957 -0.2545 C 0 0 0 0 0 0 4.6304 5.0077 -0.5095 S 0 0 0 0 0 0 3.7022 2.5916 0.0013 N 0 0 0 0 0 0 0.1991 3.8324 1.2077 C 0 0 0 0 0 0 -1.1217 4.2804 0.9825 C 0 0 0 0 0 0 -1.9160 4.7438 2.0483 C 0 0 0 0 0 0 -1.3939 4.7649 3.3542 C 0 0 0 0 0 0 -0.0770 4.3290 3.5895 C 0 0 0 0 0 0 0.7229 3.8707 2.5257 C 0 0 0 0 0 0 1.9975 3.4735 2.8059 O 0 0 0 0 0 0 0.3902 0.7987 0.2829 C 0 0 0 0 0 0 0.5921 -0.3609 0.6469 O 0 0 0 0 0 0 -0.8380 1.2677 -0.0346 O 0 0 0 0 0 0 -1.9981 0.4631 0.1297 C 0 0 0 0 0 0 -2.5715 0.6836 1.5373 C 0 0 0 0 0 0 -2.9959 0.8613 -0.9637 C 0 0 0 0 0 0 3.0683 -0.4817 -0.4985 H 0 0 0 0 0 0 4.5158 0.2423 0.1952 H 0 0 0 0 0 0 3.1944 -0.2524 1.2487 H 0 0 0 0 0 0 1.9006 5.1823 -0.4725 H 0 0 0 0 0 0 4.6797 2.3333 0.0167 H 0 0 0 0 0 0 -1.5409 4.2571 -0.0129 H 0 0 0 0 0 0 -2.9270 5.0789 1.8655 H 0 0 0 0 0 0 -1.9995 5.1175 4.1762 H 0 0 0 0 0 0 0.3254 4.3509 4.5921 H 0 0 0 0 0 0 2.5523 3.4111 2.0429 H 0 0 0 0 0 0 -1.7544 -0.5926 -0.0011 H 0 0 0 0 0 0 -3.4761 0.0949 1.6897 H 0 0 0 0 0 0 -1.8543 0.3863 2.3031 H 0 0 0 0 0 0 -2.8196 1.7319 1.7065 H 0 0 0 0 0 0 -2.5731 0.6976 -1.9552 H 0 0 0 0 0 0 -3.9097 0.2708 -0.8934 H 0 0 0 0 0 0 -3.2702 1.9138 -0.8864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00123258 > 4_R_6_3_10_5 > 21.0631 > 7.39439e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00123258-319 $$$$ ZINC00123261 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3936 1.1449 0.4082 C 0 0 0 0 0 0 -1.0286 1.8100 0.2817 C 0 0 0 0 0 0 0.1922 1.2233 0.1998 C 0 0 0 0 0 0 1.4368 2.1034 0.0594 C 0 0 1 0 0 0 2.0132 1.7264 -0.7858 H 0 0 0 0 0 0 1.0799 3.4831 -0.3098 N 0 0 0 0 0 0 -0.1176 4.0711 -0.0710 C 0 0 0 0 0 0 -0.3580 5.6991 -0.1944 S 0 0 0 0 0 0 -1.1215 3.2039 0.2056 N 0 0 0 0 0 0 2.3234 2.0722 1.3102 C 0 0 0 0 0 0 1.9855 2.8648 2.4325 C 0 0 0 0 0 0 2.8034 2.8791 3.5780 C 0 0 0 0 0 0 3.9734 2.0999 3.6147 C 0 0 0 0 0 0 4.3160 1.2998 2.5098 C 0 0 0 0 0 0 3.4943 1.2725 1.3669 C 0 0 0 0 0 0 3.8585 0.4551 0.3366 O 0 0 0 0 0 0 0.4422 -0.2476 0.2044 C 0 0 0 0 0 0 1.4640 -0.7517 -0.2697 O 0 0 0 0 0 0 -0.5383 -0.9694 0.7848 O 0 0 0 0 0 0 -0.4496 -2.3848 0.8846 C 0 0 0 0 0 0 0.2152 -2.7628 2.2162 C 0 0 0 0 0 0 -1.8718 -2.9459 0.7719 C 0 0 0 0 0 0 -2.4892 0.6507 1.3757 H 0 0 0 0 0 0 -3.2110 1.8621 0.3232 H 0 0 0 0 0 0 -2.5305 0.3991 -0.3757 H 0 0 0 0 0 0 1.8374 4.0979 -0.5723 H 0 0 0 0 0 0 -2.0367 3.6137 0.3256 H 0 0 0 0 0 0 1.0960 3.4772 2.4227 H 0 0 0 0 0 0 2.5364 3.4945 4.4254 H 0 0 0 0 0 0 4.6076 2.1130 4.4891 H 0 0 0 0 0 0 5.2118 0.6964 2.5411 H 0 0 0 0 0 0 3.1291 -0.0392 -0.0296 H 0 0 0 0 0 0 0.1392 -2.7899 0.0597 H 0 0 0 0 0 0 -0.3446 -2.3706 3.0656 H 0 0 0 0 0 0 0.2801 -3.8452 2.3282 H 0 0 0 0 0 0 1.2297 -2.3667 2.2745 H 0 0 0 0 0 0 -2.5129 -2.5660 1.5679 H 0 0 0 0 0 0 -2.3248 -2.6703 -0.1808 H 0 0 0 0 0 0 -1.8700 -4.0344 0.8337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00123261 > 4_S_6_3_10_5 > 17.3581 > 5.05661e-05 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00123261-320 $$$$ ZINC00124731 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.8064 -0.6822 -3.8046 C 0 0 0 0 0 0 0.1506 -0.1277 -2.6786 O 0 0 0 0 0 0 0.0680 1.2081 -2.5643 C 0 0 0 0 0 0 0.5268 2.0095 -3.3793 O 0 0 0 0 0 0 -0.6733 1.6640 -1.2886 C 0 0 0 0 0 0 -0.7397 3.2131 -1.2109 C 0 0 0 0 0 0 -1.4903 3.6463 0.0628 C 0 0 2 0 0 0 -1.5297 4.7355 0.1041 H 0 0 0 0 0 0 -0.7498 3.1146 1.3059 C 0 0 0 0 0 0 -0.6937 1.5754 1.2406 C 0 0 2 0 0 0 -0.1706 1.1962 2.1194 H 0 0 0 0 0 0 0.0612 1.1357 -0.0293 C 0 0 0 0 0 0 -2.1272 1.0046 1.2156 C 0 0 0 0 0 0 -2.9104 1.5339 -0.0168 C 0 0 0 0 0 0 -2.9269 3.0855 0.0326 C 0 0 0 0 0 0 -2.1232 1.1095 -1.2910 C 0 0 0 0 0 0 -4.3534 0.9938 0.0067 C 0 0 0 0 0 0 -4.8859 0.2001 -1.0401 C 0 0 0 0 0 0 -6.2100 -0.2767 -0.9847 C 0 0 0 0 0 0 -7.0281 0.0311 0.1171 C 0 0 0 0 0 0 -6.5158 0.8166 1.1649 C 0 0 0 0 0 0 -5.1920 1.2920 1.1073 C 0 0 0 0 0 0 -8.2877 -0.4214 0.1682 N 0 0 0 0 0 0 0.7873 -1.7703 -3.7478 H 0 0 0 0 0 0 0.3130 -0.3795 -4.7292 H 0 0 0 0 0 0 1.8478 -0.3603 -3.8447 H 0 0 0 0 0 0 0.2654 3.6385 -1.2122 H 0 0 0 0 0 0 -1.2403 3.6187 -2.0920 H 0 0 0 0 0 0 0.2583 3.5293 1.3526 H 0 0 0 0 0 0 -1.2564 3.4379 2.2164 H 0 0 0 0 0 0 0.1351 0.0471 -0.0512 H 0 0 0 0 0 0 1.0863 1.5091 -0.0040 H 0 0 0 0 0 0 -2.6302 1.2760 2.1437 H 0 0 0 0 0 0 -2.0966 -0.0858 1.1987 H 0 0 0 0 0 0 -3.4634 3.4425 0.9116 H 0 0 0 0 0 0 -3.4659 3.4812 -0.8296 H 0 0 0 0 0 0 -2.6378 1.4649 -2.1853 H 0 0 0 0 0 0 -2.0962 0.0206 -1.3563 H 0 0 0 0 0 0 -4.3008 -0.0638 -1.9062 H 0 0 0 0 0 0 -6.5870 -0.8807 -1.7968 H 0 0 0 0 0 0 -7.1284 1.0611 2.0200 H 0 0 0 0 0 0 -4.8261 1.8930 1.9256 H 0 0 0 0 0 0 -8.9208 -0.1193 0.8938 H 0 0 0 0 0 0 -8.7056 -0.8898 -0.6222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00124731 > 7_R_6_15_9_8 > 10_S_12_13_9_11 > 21.5464 > 0.000108593 > 1 > 7_R_6_15_9_8 > 10_S_12_13_9_11 > 7_R_6_15_9_8 > 10_S_12_13_9_11 > ZINC00124731-321 $$$$ ZINC00125104 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7864 -4.4030 -6.9491 C 0 0 0 0 0 0 -1.5590 -3.8787 -5.6580 C 0 0 0 0 0 0 -1.6900 -2.4988 -5.3947 C 0 0 0 0 0 0 -2.0609 -1.6544 -6.4830 C 0 0 0 0 0 0 -2.2893 -2.1705 -7.7737 C 0 0 0 0 0 0 -2.1537 -3.5553 -8.0200 C 0 0 0 0 0 0 -2.3920 -4.1033 -9.3719 N 0 3 0 0 0 0 -2.7080 -3.3191 -10.2606 O 0 0 0 0 0 0 -2.2624 -5.3111 -9.5375 O 0 5 0 0 0 0 -2.1633 0.0135 -5.9247 S 0 0 0 0 0 0 -1.7112 -0.5524 -4.3155 C 0 0 0 0 0 0 -1.4950 -1.8623 -4.1755 N 0 0 0 0 0 0 -1.5955 0.3486 -3.2722 N 0 0 0 0 0 0 -1.2775 0.1784 -1.8659 C 0 0 0 0 0 0 -0.6578 1.4885 -1.3270 C 0 0 0 0 0 0 0.0020 1.3775 0.0620 C 0 0 0 0 0 0 -0.8195 1.9451 1.2361 C 0 0 0 0 0 0 -2.3210 1.6068 1.2598 C 0 0 0 0 0 0 -2.6849 0.1230 1.4472 C 0 0 0 0 0 0 -2.2713 -0.8417 0.3188 C 0 0 0 0 0 0 -2.5280 -0.3389 -1.1158 C 0 0 0 0 0 0 -1.6778 -5.4655 -7.1184 H 0 0 0 0 0 0 -1.2789 -4.5335 -4.8465 H 0 0 0 0 0 0 -2.5691 -1.5054 -8.5780 H 0 0 0 0 0 0 -1.7918 1.3030 -3.5343 H 0 0 0 0 0 0 -0.5134 -0.6001 -1.8224 H 0 0 0 0 0 0 -1.3755 2.3084 -1.3550 H 0 0 0 0 0 0 0.1318 1.7814 -2.0212 H 0 0 0 0 0 0 0.3058 0.3511 0.2597 H 0 0 0 0 0 0 0.9428 1.9289 0.0368 H 0 0 0 0 0 0 -0.3604 1.6354 2.1758 H 0 0 0 0 0 0 -0.7297 3.0320 1.2137 H 0 0 0 0 0 0 -2.8166 2.0109 0.3784 H 0 0 0 0 0 0 -2.7635 2.1560 2.0919 H 0 0 0 0 0 0 -3.7686 0.0640 1.5573 H 0 0 0 0 0 0 -2.2772 -0.2372 2.3926 H 0 0 0 0 0 0 -2.8406 -1.7611 0.4620 H 0 0 0 0 0 0 -1.2355 -1.1558 0.4333 H 0 0 0 0 0 0 -3.3351 0.3931 -1.1393 H 0 0 0 0 0 0 -2.9114 -1.1925 -1.6774 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 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00125104 > 6.64212 > 5.85954e-05 > 1 > ZINC00125104-322 $$$$ ZINC00125584 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2160 0.6341 0.3424 C 0 0 0 0 0 0 -0.8252 1.3742 1.5054 C 0 0 0 0 0 0 -2.1206 1.8341 1.4763 C 0 0 0 0 0 0 -2.5183 2.7120 2.9206 S 0 0 0 0 0 0 -0.9299 2.4493 3.6076 C 0 0 0 0 0 0 -0.1598 1.6854 2.7485 C 0 0 0 0 0 0 1.2374 1.2702 3.1038 C 0 0 0 0 0 0 2.0096 1.9749 3.7470 O 0 0 0 0 0 0 1.5688 0.0289 2.7714 N 0 0 0 0 0 0 -0.5270 2.9491 4.8096 N 0 0 0 0 0 0 -1.2507 3.5023 5.7970 C 0 0 0 0 0 0 -2.4748 3.6034 5.8063 O 0 0 0 0 0 0 -0.4553 4.0038 6.9940 C 0 0 0 0 0 0 -3.1532 1.6738 0.4012 C 0 0 0 0 0 0 -3.5051 0.2181 0.1390 C 0 0 0 0 0 0 -3.3675 -0.3280 -1.1552 C 0 0 0 0 0 0 -3.6901 -1.6786 -1.3918 C 0 0 0 0 0 0 -4.1536 -2.4883 -0.3369 C 0 0 0 0 0 0 -4.2957 -1.9466 0.9551 C 0 0 0 0 0 0 -3.9734 -0.5963 1.1921 C 0 0 0 0 0 0 -0.3758 -0.4406 0.4306 H 0 0 0 0 0 0 0.8551 0.8159 0.2554 H 0 0 0 0 0 0 -0.6523 0.9466 -0.6061 H 0 0 0 0 0 0 0.8882 -0.5549 2.3132 H 0 0 0 0 0 0 2.4801 -0.3101 3.0317 H 0 0 0 0 0 0 0.4708 2.8928 4.9711 H 0 0 0 0 0 0 0.0702 3.1795 7.4758 H 0 0 0 0 0 0 0.2725 4.7530 6.6827 H 0 0 0 0 0 0 -1.1204 4.4598 7.7280 H 0 0 0 0 0 0 -4.0686 2.1977 0.6791 H 0 0 0 0 0 0 -2.8041 2.1485 -0.5161 H 0 0 0 0 0 0 -3.0146 0.2851 -1.9718 H 0 0 0 0 0 0 -3.5852 -2.0933 -2.3840 H 0 0 0 0 0 0 -4.4038 -3.5235 -0.5190 H 0 0 0 0 0 0 -4.6541 -2.5652 1.7653 H 0 0 0 0 0 0 -4.0825 -0.1846 2.1859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00125584 > -13.3645 > 7.25535e-05 > 1 > ZINC00125584-323 $$$$ ZINC00126697 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 9.3845 5.2789 -1.3500 C 0 0 0 0 0 0 7.9865 4.6963 -1.3765 C 0 0 0 0 0 0 7.5429 3.9730 -2.5030 C 0 0 0 0 0 0 6.2415 3.4349 -2.5293 C 0 0 0 0 0 0 5.3816 3.6147 -1.4294 C 0 0 0 0 0 0 5.8186 4.3450 -0.3055 C 0 0 0 0 0 0 7.1199 4.8840 -0.2797 C 0 0 0 0 0 0 3.7595 2.9294 -1.4835 S 0 0 0 0 0 0 3.4666 2.2191 0.1642 C 0 0 0 0 0 0 2.1991 1.3881 0.1498 C 0 0 0 0 0 0 1.0663 2.0375 0.4018 N 0 0 0 0 0 0 0.0200 1.2483 0.3219 C 0 0 0 0 0 0 -0.0329 -0.0330 0.0398 N 0 0 0 0 0 0 1.1802 -0.5270 -0.1742 C 0 0 0 0 0 0 2.3421 0.1011 -0.1349 N 0 0 0 0 0 0 1.2945 -2.2659 -0.5567 S 0 0 0 0 0 0 -0.4424 -2.7926 -0.5023 C 0 0 0 0 0 0 -1.1731 1.8446 0.5700 N 0 0 0 0 0 0 9.3810 6.2843 -1.7716 H 0 0 0 0 0 0 9.7648 5.3352 -0.3296 H 0 0 0 0 0 0 10.0734 4.6650 -1.9311 H 0 0 0 0 0 0 8.1957 3.8283 -3.3517 H 0 0 0 0 0 0 5.9036 2.8808 -3.3930 H 0 0 0 0 0 0 5.1615 4.5079 0.5347 H 0 0 0 0 0 0 7.4472 5.4457 0.5834 H 0 0 0 0 0 0 3.3809 3.0144 0.9044 H 0 0 0 0 0 0 4.3165 1.5974 0.4478 H 0 0 0 0 0 0 -0.8650 -2.6083 0.4856 H 0 0 0 0 0 0 -1.0292 -2.2448 -1.2398 H 0 0 0 0 0 0 -0.5193 -3.8571 -0.7193 H 0 0 0 0 0 0 -1.9941 1.3472 0.2697 H 0 0 0 0 0 0 -1.1813 2.8501 0.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00126697 > -198.206 > 9.63869e-05 > 1 > ZINC00126697-324 $$$$ ZINC00126802 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5406 -1.1762 1.8507 C 0 0 0 0 0 0 -1.0008 0.2239 2.1989 C 0 0 0 0 0 0 -0.0752 1.1838 2.6520 C 0 0 0 0 0 0 -0.5110 2.4805 2.9820 C 0 0 0 0 0 0 -1.8722 2.8302 2.8591 C 0 0 0 0 0 0 -2.8075 1.8754 2.3917 C 0 0 0 0 0 0 -2.3616 0.5700 2.0779 C 0 0 0 0 0 0 -4.1625 2.2137 2.2998 N 0 0 0 0 0 0 -4.7556 2.2046 1.1729 C 0 0 0 0 0 0 -6.1691 2.5387 1.0265 C 0 0 0 0 0 0 -7.1545 2.9088 1.9591 C 0 0 0 0 0 0 -8.4572 3.1704 1.4739 C 0 0 0 0 0 0 -8.7480 3.0597 0.0904 C 0 0 0 0 0 0 -7.7414 2.6858 -0.8309 C 0 0 0 0 0 0 -6.4547 2.4314 -0.3223 C 0 0 0 0 0 0 -5.1977 2.0299 -0.9828 C 0 0 0 0 0 0 -4.2289 1.8987 -0.1383 N 0 0 0 0 0 0 -5.1541 1.8406 -2.3463 N 0 0 0 0 0 0 -2.3197 4.2333 3.2271 C 0 0 0 0 0 0 -0.6564 -1.8341 2.7121 H 0 0 0 0 0 0 0.5077 -1.1806 1.5512 H 0 0 0 0 0 0 -1.1280 -1.5812 1.0262 H 0 0 0 0 0 0 0.9700 0.9302 2.7529 H 0 0 0 0 0 0 0.2071 3.2064 3.3333 H 0 0 0 0 0 0 -3.0731 -0.1680 1.7377 H 0 0 0 0 0 0 -6.9125 2.9870 3.0093 H 0 0 0 0 0 0 -9.2367 3.4567 2.1656 H 0 0 0 0 0 0 -9.7489 3.2631 -0.2626 H 0 0 0 0 0 0 -7.9554 2.5995 -1.8850 H 0 0 0 0 0 0 -4.3030 1.5755 -2.8188 H 0 0 0 0 0 0 -5.9402 1.9628 -2.9635 H 0 0 0 0 0 0 -2.7644 4.7233 2.3608 H 0 0 0 0 0 0 -3.0673 4.1924 4.0194 H 0 0 0 0 0 0 -1.4869 4.8439 3.5749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00126802 > 20.9876 > 8.66517e-05 > 1 > ZINC00126802-325 $$$$ ZINC00127005 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7660 4.5079 -1.5011 C 0 0 0 0 0 0 1.9860 5.7182 -1.2986 N 0 0 0 0 0 0 2.4099 6.9864 -1.3516 C 0 0 0 0 0 0 3.6962 7.4822 -1.6282 C 0 0 0 0 0 0 3.8834 8.8834 -1.6141 C 0 0 0 0 0 0 2.8015 9.7521 -1.3266 C 0 0 0 0 0 0 1.5164 9.2326 -1.0491 C 0 0 0 0 0 0 1.3513 7.8365 -1.0705 C 0 0 0 0 0 0 0.2507 7.1116 -0.8376 N 0 0 0 0 0 0 0.5587 5.6870 -0.9747 C 0 0 2 0 0 0 0.2313 4.8689 0.2659 C 0 0 0 0 0 0 0.8208 5.1926 1.5062 C 0 0 0 0 0 0 0.5179 4.4360 2.6532 C 0 0 0 0 0 0 -0.3758 3.3547 2.5572 C 0 0 0 0 0 0 -0.9754 3.0145 1.3286 C 0 0 0 0 0 0 -0.6643 3.7823 0.1790 C 0 0 0 0 0 0 -1.8374 1.9369 1.3409 O 0 0 0 0 0 0 -2.4583 1.5681 0.1183 C 0 0 0 0 0 0 -0.6810 2.6114 3.6554 O 0 0 0 0 0 0 -1.0745 7.5918 -0.4808 C 0 0 0 0 0 0 3.3370 4.5690 -2.4278 H 0 0 0 0 0 0 3.4611 4.3655 -0.6731 H 0 0 0 0 0 0 2.1196 3.6314 -1.5563 H 0 0 0 0 0 0 4.5159 6.8139 -1.8425 H 0 0 0 0 0 0 4.8608 9.2937 -1.8224 H 0 0 0 0 0 0 2.9589 10.8209 -1.3171 H 0 0 0 0 0 0 0.6882 9.8874 -0.8257 H 0 0 0 0 0 0 0.0137 5.2926 -1.8342 H 0 0 0 0 0 0 1.5059 6.0259 1.5667 H 0 0 0 0 0 0 0.9689 4.6835 3.6027 H 0 0 0 0 0 0 -1.1000 3.5574 -0.7813 H 0 0 0 0 0 0 -3.1047 0.7071 0.2877 H 0 0 0 0 0 0 -1.7207 1.2834 -0.6333 H 0 0 0 0 0 0 -3.0801 2.3749 -0.2722 H 0 0 0 0 0 0 -1.2923 1.9372 3.3918 H 0 0 0 0 0 0 -1.8049 6.7828 -0.5137 H 0 0 0 0 0 0 -1.0668 8.0013 0.5298 H 0 0 0 0 0 0 -1.3992 8.3720 -1.1696 H 0 0 0 0 0 0 1 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 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 1 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 15 2 0 0 0 14 19 1 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 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00127005 > 3.5303 > 8.72605e-05 > 1 > 10_ANS_2_9_11_28 > 10_ANS_2_9_11_28 > ZINC00127005-326 $$$$ ZINC00127200 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9213 3.8511 0.5847 C 0 0 0 0 0 0 1.1235 2.3663 0.3643 C 0 0 0 0 0 0 1.8505 1.9087 -0.7524 C 0 0 0 0 0 0 2.0378 0.5288 -0.9623 C 0 0 0 0 0 0 1.4994 -0.4123 -0.0516 C 0 0 0 0 0 0 0.7656 0.0542 1.0599 C 0 0 0 0 0 0 0.5787 1.4339 1.2689 C 0 0 0 0 0 0 1.6335 -1.8203 -0.1881 N 0 0 0 0 0 0 2.3847 -2.5577 -1.0213 C 0 0 0 0 0 0 3.1021 -2.1027 -1.9129 O 0 0 0 0 0 0 2.2136 -4.0327 -0.8138 C 0 0 0 0 0 0 2.4953 -4.9977 -1.8298 C 0 0 0 0 0 0 2.2647 -6.2703 -1.4555 C 0 0 0 0 0 0 1.6831 -6.4052 0.1675 S 0 0 0 0 0 0 1.7804 -4.6593 0.3497 C 0 0 0 0 0 0 1.4351 -4.1200 1.5877 N 0 0 0 0 0 0 2.5319 -7.2883 -2.4882 C 0 0 0 0 0 0 2.8791 -6.4175 -3.7241 C 0 0 0 0 0 0 2.9791 -4.9417 -3.2385 C 0 0 0 0 0 0 0.0173 4.1868 0.0762 H 0 0 0 0 0 0 0.8237 4.0784 1.6466 H 0 0 0 0 0 0 1.7661 4.4204 0.1960 H 0 0 0 0 0 0 2.2679 2.6127 -1.4576 H 0 0 0 0 0 0 2.5951 0.2218 -1.8339 H 0 0 0 0 0 0 0.3387 -0.6450 1.7644 H 0 0 0 0 0 0 0.0140 1.7717 2.1258 H 0 0 0 0 0 0 1.1463 -2.3997 0.4896 H 0 0 0 0 0 0 2.1898 -3.6300 2.0527 H 0 0 0 0 0 0 1.0537 -4.8167 2.2161 H 0 0 0 0 0 0 3.3712 -7.9193 -2.1945 H 0 0 0 0 0 0 1.6618 -7.9222 -2.6625 H 0 0 0 0 0 0 3.7905 -6.7502 -4.2215 H 0 0 0 0 0 0 2.0706 -6.4962 -4.4520 H 0 0 0 0 0 0 4.0088 -4.5843 -3.2771 H 0 0 0 0 0 0 2.3723 -4.2729 -3.8499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00127200 > 43.2759 > 9.49352e-05 > 1 > ZINC00127200-327 $$$$ ZINC00127258 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.4332 2.9932 -1.1843 C 0 0 0 0 0 0 -3.6339 1.5881 -0.6405 C 0 0 0 0 0 0 -4.8892 0.9653 -0.8064 C 0 0 0 0 0 0 -5.1117 -0.3325 -0.3125 C 0 0 0 0 0 0 -4.0781 -1.0136 0.3536 C 0 0 0 0 0 0 -2.8226 -0.4006 0.5231 C 0 0 0 0 0 0 -2.5838 0.9036 0.0230 C 0 0 0 0 0 0 -1.3401 1.5812 0.1671 N 0 0 0 0 0 0 -0.1426 1.1589 0.6053 C 0 0 0 0 0 0 0.0906 0.0203 1.0103 O 0 0 0 0 0 0 0.8943 2.2493 0.6184 C 0 0 0 0 0 0 1.9771 2.3099 1.5674 C 0 0 0 0 0 0 2.7629 3.4239 1.4017 C 0 0 0 0 0 0 2.2262 4.4160 0.0839 S 0 0 0 0 0 0 0.9260 3.3136 -0.2684 C 0 0 0 0 0 0 0.1067 3.6180 -1.3540 N 0 0 0 0 0 0 3.9396 3.7968 2.2415 C 0 0 0 0 0 0 3.9341 3.0464 3.5825 C 0 0 0 0 0 0 3.6109 1.5550 3.3801 C 0 0 0 0 0 0 2.2513 1.3279 2.6842 C 0 0 0 0 0 0 -2.6848 2.9902 -1.9769 H 0 0 0 0 0 0 -4.3572 3.3964 -1.5991 H 0 0 0 0 0 0 -3.1017 3.6689 -0.3952 H 0 0 0 0 0 0 -5.6919 1.4806 -1.3137 H 0 0 0 0 0 0 -6.0752 -0.8041 -0.4418 H 0 0 0 0 0 0 -4.2458 -2.0089 0.7384 H 0 0 0 0 0 0 -2.0619 -0.9578 1.0471 H 0 0 0 0 0 0 -1.3007 2.5330 -0.1803 H 0 0 0 0 0 0 0.0002 2.8733 -2.0322 H 0 0 0 0 0 0 0.3752 4.4746 -1.8225 H 0 0 0 0 0 0 4.8523 3.5589 1.6942 H 0 0 0 0 0 0 3.9551 4.8733 2.4157 H 0 0 0 0 0 0 4.8910 3.1722 4.0901 H 0 0 0 0 0 0 3.1768 3.4826 4.2354 H 0 0 0 0 0 0 4.3959 1.1196 2.7602 H 0 0 0 0 0 0 3.6403 1.0178 4.3285 H 0 0 0 0 0 0 2.2245 0.3019 2.3170 H 0 0 0 0 0 0 1.4555 1.4020 3.4262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 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 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00127258 > 27.9048 > 8.99723e-05 > 1 > ZINC00127258-328 $$$$ ZINC00127328 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8256 11.7903 5.6908 C 0 0 0 0 0 0 0.2454 10.5212 5.9529 O 0 0 0 0 0 0 0.1630 9.6173 4.9168 C 0 0 0 0 0 0 -0.4181 8.3676 5.2047 C 0 0 0 0 0 0 -0.5453 7.3798 4.2096 C 0 0 0 0 0 0 -0.0928 7.6328 2.8934 C 0 0 0 0 0 0 0.4982 8.8798 2.6036 C 0 0 0 0 0 0 0.6241 9.8658 3.6011 C 0 0 0 0 0 0 -0.1695 6.6913 1.8326 N 0 0 0 0 0 0 -0.8776 5.5561 1.7167 C 0 0 0 0 0 0 -1.6028 5.0981 2.5995 O 0 0 0 0 0 0 -0.6476 4.8517 0.4065 C 0 0 0 0 0 0 -0.7561 3.4248 0.2352 C 0 0 0 0 0 0 -0.4546 3.0218 -1.0426 C 0 0 0 0 0 0 -0.0511 4.3565 -2.0744 S 0 0 0 0 0 0 -0.3023 5.4878 -0.7756 C 0 0 0 0 0 0 -0.1328 6.8413 -1.0641 N 0 0 0 0 0 0 -0.4393 1.6123 -1.5344 C 0 0 0 0 0 0 -0.3695 0.6111 -0.3707 C 0 0 0 0 0 0 -1.3545 0.9949 0.7484 C 0 0 0 0 0 0 -1.1030 2.4132 1.3045 C 0 0 0 0 0 0 1.8644 11.6953 5.3717 H 0 0 0 0 0 0 0.2624 12.3375 4.9337 H 0 0 0 0 0 0 0.8148 12.3858 6.6036 H 0 0 0 0 0 0 -0.7696 8.1629 6.2052 H 0 0 0 0 0 0 -0.9883 6.4354 4.4865 H 0 0 0 0 0 0 0.8598 9.0929 1.6080 H 0 0 0 0 0 0 1.0801 10.8053 3.3306 H 0 0 0 0 0 0 0.3014 6.9294 0.9646 H 0 0 0 0 0 0 0.1799 6.9996 -2.0143 H 0 0 0 0 0 0 -0.9436 7.4181 -0.8750 H 0 0 0 0 0 0 0.4005 1.4563 -2.2124 H 0 0 0 0 0 0 -1.3440 1.4325 -2.1163 H 0 0 0 0 0 0 -0.5628 -0.4003 -0.7298 H 0 0 0 0 0 0 0.6412 0.6068 0.0397 H 0 0 0 0 0 0 -2.3646 0.9560 0.3383 H 0 0 0 0 0 0 -1.3276 0.2651 1.5582 H 0 0 0 0 0 0 -0.2910 2.3713 2.0311 H 0 0 0 0 0 0 -1.9881 2.7219 1.8610 H 0 0 0 0 0 0 1 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 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 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 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 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00127328 > 30.4501 > 0.000116824 > 1 > ZINC00127328-329 $$$$ ZINC00127670 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.8654 7.6325 -1.4647 C 0 0 0 0 0 0 8.3137 7.3893 -0.0522 C 0 0 0 0 0 0 6.8688 6.8969 -0.0619 C 0 0 0 0 0 0 6.5303 5.5784 -0.0468 C 0 0 0 0 0 0 5.1916 5.1717 -0.0338 N 0 0 0 0 0 0 4.2396 6.0502 -0.0271 C 0 0 0 0 0 0 4.5445 7.4068 -0.0323 N 0 0 0 0 0 0 3.7968 8.0799 -0.0253 H 0 0 0 0 0 0 5.7940 7.9020 -0.0492 C 0 0 0 0 0 0 5.9651 9.1194 -0.0544 O 0 0 0 0 0 0 2.4265 5.8328 -0.0103 S 0 0 0 0 0 0 2.3817 4.0596 -0.0071 C 0 0 0 0 0 0 1.2212 3.3805 0.0053 C 0 0 0 0 0 0 1.0643 1.9153 0.0091 C 0 0 0 0 0 0 -0.2396 1.3734 0.0232 C 0 0 0 0 0 0 -0.4401 -0.0208 0.0274 C 0 0 0 0 0 0 0.6654 -0.8911 0.0174 C 0 0 0 0 0 0 1.9699 -0.3635 0.0033 C 0 0 0 0 0 0 2.1689 1.0311 -0.0008 C 0 0 0 0 0 0 7.5561 4.4593 -0.0444 C 0 0 0 0 0 0 8.8397 6.7228 -2.0651 H 0 0 0 0 0 0 8.2862 8.3953 -1.9866 H 0 0 0 0 0 0 9.8997 7.9749 -1.4239 H 0 0 0 0 0 0 8.3802 8.3082 0.5326 H 0 0 0 0 0 0 8.9473 6.6721 0.4686 H 0 0 0 0 0 0 3.3272 3.5418 -0.0156 H 0 0 0 0 0 0 0.3034 3.9511 0.0135 H 0 0 0 0 0 0 -1.0993 2.0275 0.0310 H 0 0 0 0 0 0 -1.4431 -0.4220 0.0382 H 0 0 0 0 0 0 0.5135 -1.9609 0.0206 H 0 0 0 0 0 0 2.8209 -1.0290 -0.0043 H 0 0 0 0 0 0 3.1818 1.4028 -0.0117 H 0 0 0 0 0 0 8.0932 4.4380 0.9039 H 0 0 0 0 0 0 7.0809 3.4875 -0.1833 H 0 0 0 0 0 0 8.2780 4.5945 -0.8499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00127670 > -7.88492 > 7.93101e-05 > 1 > ZINC00127670-330 $$$$ ZINC00127670 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.7142 7.4430 -1.4597 C 0 0 0 0 0 0 8.2594 6.8059 -0.1388 C 0 0 0 0 0 0 6.7435 6.6445 -0.0580 C 0 0 0 0 0 0 6.1035 5.5004 -0.3958 C 0 0 0 0 0 0 4.7301 5.3982 -0.2936 N 0 0 0 0 0 0 4.0014 6.4782 0.1837 C 0 0 0 0 0 0 4.5447 7.6076 0.5192 N 0 0 0 0 0 0 4.2765 4.5486 -0.5971 H 0 0 0 0 0 0 5.9337 7.7793 0.4347 C 0 0 0 0 0 0 6.4517 8.8473 0.7584 O 0 0 0 0 0 0 2.2008 6.1458 0.2338 S 0 0 0 0 0 0 2.2635 4.3915 0.4869 C 0 0 0 0 0 0 1.3790 3.5515 -0.0769 C 0 0 0 0 0 0 1.3482 2.0868 0.0757 C 0 0 0 0 0 0 0.4127 1.3464 -0.6793 C 0 0 0 0 0 0 0.3548 -0.0571 -0.5773 C 0 0 0 0 0 0 1.2362 -0.7374 0.2829 C 0 0 0 0 0 0 2.1740 -0.0110 1.0398 C 0 0 0 0 0 0 2.2312 1.3928 0.9364 C 0 0 0 0 0 0 6.7958 4.2542 -0.9202 C 0 0 0 0 0 0 8.4080 6.8422 -2.3164 H 0 0 0 0 0 0 8.2907 8.4406 -1.5827 H 0 0 0 0 0 0 9.7997 7.5393 -1.4917 H 0 0 0 0 0 0 8.6081 7.4064 0.7026 H 0 0 0 0 0 0 8.7446 5.8381 -0.0181 H 0 0 0 0 0 0 3.0542 4.0387 1.1320 H 0 0 0 0 0 0 0.6077 3.9773 -0.7037 H 0 0 0 0 0 0 -0.2707 1.8530 -1.3456 H 0 0 0 0 0 0 -0.3670 -0.6115 -1.1595 H 0 0 0 0 0 0 1.1918 -1.8142 0.3633 H 0 0 0 0 0 0 2.8497 -0.5312 1.7033 H 0 0 0 0 0 0 2.9576 1.9196 1.5354 H 0 0 0 0 0 0 7.4519 3.8360 -0.1562 H 0 0 0 0 0 0 6.0863 3.4795 -1.2121 H 0 0 0 0 0 0 7.4012 4.4978 -1.7940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00127670 > 12.1711 > 9.77256e-05 > 1 > ZINC00127670-331 $$$$ ZINC00127670 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.5351 6.7215 -1.8415 C 0 0 0 0 0 0 8.1458 7.3220 -0.4842 C 0 0 0 0 0 0 6.7576 6.8851 -0.0259 C 0 0 0 0 0 0 6.5566 5.7853 0.8366 C 0 0 0 0 0 0 5.3332 5.4252 1.2458 N 0 0 0 0 0 0 4.3219 6.1604 0.8044 C 0 0 0 0 0 0 4.3781 7.2014 -0.0087 N 0 0 0 0 0 0 6.5594 8.7232 -1.5898 H 0 0 0 0 0 0 5.5922 7.5672 -0.4235 C 0 0 0 0 0 0 5.6797 8.6270 -1.2698 O 0 0 0 0 0 0 2.7007 5.6648 1.3363 S 0 0 0 0 0 0 2.5587 4.0755 0.5783 C 0 0 0 0 0 0 1.4461 3.3263 0.6718 C 0 0 0 0 0 0 1.2366 1.9937 0.0793 C 0 0 0 0 0 0 -0.0124 1.3601 0.2575 C 0 0 0 0 0 0 -0.2591 0.0872 -0.2927 C 0 0 0 0 0 0 0.7446 -0.5677 -1.0300 C 0 0 0 0 0 0 1.9937 0.0536 -1.2151 C 0 0 0 0 0 0 2.2386 1.3269 -0.6641 C 0 0 0 0 0 0 7.6972 4.9325 1.3569 C 0 0 0 0 0 0 8.5503 5.6317 -1.8040 H 0 0 0 0 0 0 7.8390 7.0149 -2.6281 H 0 0 0 0 0 0 9.5301 7.0523 -2.1421 H 0 0 0 0 0 0 8.1881 8.4108 -0.5324 H 0 0 0 0 0 0 8.8904 7.0484 0.2635 H 0 0 0 0 0 0 3.4333 3.7511 0.0355 H 0 0 0 0 0 0 0.6162 3.7286 1.2353 H 0 0 0 0 0 0 -0.7931 1.8509 0.8205 H 0 0 0 0 0 0 -1.2196 -0.3858 -0.1485 H 0 0 0 0 0 0 0.5568 -1.5441 -1.4527 H 0 0 0 0 0 0 2.7664 -0.4463 -1.7806 H 0 0 0 0 0 0 3.2059 1.7779 -0.8217 H 0 0 0 0 0 0 8.3070 5.5030 2.0569 H 0 0 0 0 0 0 7.3234 4.0502 1.8779 H 0 0 0 0 0 0 8.3286 4.5930 0.5364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00127670 > -97.6735 > 0.000111583 > 1 > ZINC00127670-332 $$$$ ZINC00127870 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.1014 8.3382 0.9123 C 0 0 0 0 0 0 0.8613 7.8595 -0.3902 C 0 0 0 0 0 0 0.5163 6.5089 -0.5925 C 0 0 0 0 0 0 0.4080 5.6329 0.5083 C 0 0 0 0 0 0 0.6536 6.1147 1.8115 C 0 0 0 0 0 0 0.9985 7.4655 2.0128 C 0 0 0 0 0 0 0.0424 4.1775 0.2907 C 0 0 0 0 0 0 1.5515 3.2009 0.0590 S 0 0 0 0 0 0 0.8393 1.5369 -0.1663 C 0 0 0 0 0 0 -0.3925 1.1543 -0.1611 N 0 0 0 0 0 0 -0.2821 -0.1764 -0.3417 N 0 0 0 0 0 0 -1.1021 -0.7629 -0.3628 H 0 0 0 0 0 0 0.9654 -0.6199 -0.4417 C 0 0 0 0 0 0 1.2916 -1.7961 -0.5665 O 0 0 0 0 0 0 1.7266 0.4787 -0.3626 N 0 0 0 0 0 0 3.2029 0.6410 -0.3836 C 0 0 2 0 0 0 3.4533 1.5819 -0.8740 H 0 0 0 0 0 0 4.0326 -0.4558 -1.1386 C 0 0 0 0 0 0 5.0218 -0.9470 -0.0567 C 0 0 1 0 0 0 5.8971 -1.4912 -0.4129 H 0 0 0 0 0 0 5.3120 0.3794 0.6502 C 0 0 0 0 0 0 3.8466 0.6140 1.0333 C 0 0 2 0 0 0 3.6701 1.4853 1.6653 H 0 0 0 0 0 0 3.5394 -0.7190 1.6846 C 0 0 0 0 0 0 4.2313 -1.6504 1.0255 C 0 0 0 0 0 0 1.3673 9.3740 1.0669 H 0 0 0 0 0 0 0.9441 8.5284 -1.2347 H 0 0 0 0 0 0 0.3389 6.1483 -1.5956 H 0 0 0 0 0 0 0.5820 5.4502 2.6606 H 0 0 0 0 0 0 1.1866 7.8321 3.0116 H 0 0 0 0 0 0 -0.6000 4.0754 -0.5848 H 0 0 0 0 0 0 -0.5146 3.7962 1.1474 H 0 0 0 0 0 0 3.4569 -1.2783 -1.5590 H 0 0 0 0 0 0 4.5780 -0.0080 -1.9706 H 0 0 0 0 0 0 5.7288 1.1484 -0.0034 H 0 0 0 0 0 0 5.9664 0.2655 1.5172 H 0 0 0 0 0 0 2.8364 -0.8671 2.4910 H 0 0 0 0 0 0 4.2136 -2.7196 1.1801 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 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 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 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00127870 > 16_R_15_22_18_17 > 19_R_25_18_21_20 > 22_R_16_24_21_23 > 75.2497 > 9.88797e-05 > 1 > 16_R_15_22_18_17 > 19_R_25_18_21_20 > 22_R_16_24_21_23 > 16_R_15_22_18_17 > 19_R_25_18_21_20 > 22_R_16_24_21_23 > ZINC00127870-333 $$$$ ZINC00127903 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.2081 0.9119 -0.2339 C 0 0 0 0 0 0 0.9979 1.6910 0.2595 C 0 0 0 0 0 0 -0.1152 0.9733 0.7431 C 0 0 0 0 0 0 -1.2358 1.6822 1.2042 C 0 0 0 0 0 0 -1.3002 3.0233 1.2071 N 0 0 0 0 0 0 -0.2442 3.7210 0.7280 C 0 0 0 0 0 0 0.9495 3.1112 0.2640 C 0 0 0 0 0 0 2.0914 3.9375 -0.2672 C 0 0 0 0 0 0 2.6369 3.6792 -1.3337 O 0 0 0 0 0 0 2.5271 4.9361 0.4923 N 0 0 0 0 0 0 -0.3747 5.0930 0.7316 O 0 0 0 0 0 0 -1.5371 5.6510 0.2588 C 0 0 0 0 0 0 -2.5544 6.0093 1.1677 C 0 0 0 0 0 0 -3.7472 6.5967 0.7047 C 0 0 0 0 0 0 -3.9239 6.8358 -0.6706 C 0 0 0 0 0 0 -2.9075 6.4903 -1.5818 C 0 0 0 0 0 0 -1.7097 5.9013 -1.1232 C 0 0 0 0 0 0 -0.6193 5.5383 -2.1141 C 0 0 0 0 0 0 -5.3843 7.5551 -1.2398 Cl 0 0 0 0 0 0 -2.4512 0.9558 1.7359 C 0 0 0 0 0 0 2.3054 1.0097 -1.3156 H 0 0 0 0 0 0 3.1237 1.2803 0.2293 H 0 0 0 0 0 0 2.1226 -0.1492 -0.0002 H 0 0 0 0 0 0 -0.1129 -0.1071 0.7592 H 0 0 0 0 0 0 2.0800 5.1465 1.3697 H 0 0 0 0 0 0 3.3023 5.4817 0.1515 H 0 0 0 0 0 0 -2.4209 5.8160 2.2218 H 0 0 0 0 0 0 -4.5276 6.8609 1.4026 H 0 0 0 0 0 0 -3.0552 6.6810 -2.6345 H 0 0 0 0 0 0 -0.5086 4.4552 -2.1760 H 0 0 0 0 0 0 -0.8438 5.9126 -3.1129 H 0 0 0 0 0 0 0.3356 5.9628 -1.8035 H 0 0 0 0 0 0 -2.3159 0.7236 2.7919 H 0 0 0 0 0 0 -3.3473 1.5685 1.6306 H 0 0 0 0 0 0 -2.6127 0.0250 1.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00127903 > -25.0917 > 0.000107193 > 1 > ZINC00127903-334 $$$$ ZINC00128048 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.7071 5.3693 -1.9100 C 0 0 0 0 0 0 -2.9039 4.5652 -1.3441 C 0 0 0 0 0 0 -4.1771 5.4421 -1.2885 C 0 0 0 0 0 0 -4.1600 6.4530 -0.1384 C 0 0 0 0 0 0 -3.9757 5.6998 1.1820 C 0 0 0 0 0 0 -2.6956 4.8318 1.2115 C 0 0 0 0 0 0 -2.6699 3.9780 -0.0017 N 0 0 0 0 0 0 -1.3949 3.2764 -0.0325 O 0 0 0 0 0 0 -1.4243 1.9256 0.1107 C 0 0 0 0 0 0 -2.4570 1.2687 0.2636 O 0 0 0 0 0 0 -0.0637 1.3144 0.0633 C 0 0 0 0 0 0 1.1043 2.0962 -0.1129 C 0 0 0 0 0 0 2.3745 1.4878 -0.1533 C 0 0 0 0 0 0 2.4941 0.0916 -0.0183 C 0 0 0 0 0 0 1.3402 -0.6953 0.1568 C 0 0 0 0 0 0 0.0704 -0.0866 0.1973 C 0 0 0 0 0 0 3.7016 -0.4859 -0.0564 N 0 0 0 0 0 0 -2.7995 3.8917 2.4314 C 0 0 0 0 0 0 -1.4371 5.7147 1.4012 C 0 0 0 0 0 0 -3.1863 3.3968 -2.3126 C 0 0 0 0 0 0 -0.7762 4.8027 -1.8979 H 0 0 0 0 0 0 -1.8911 5.6375 -2.9505 H 0 0 0 0 0 0 -1.5331 6.3071 -1.3933 H 0 0 0 0 0 0 -5.0537 4.8028 -1.1686 H 0 0 0 0 0 0 -4.3186 5.9633 -2.2361 H 0 0 0 0 0 0 -5.0976 7.0089 -0.1200 H 0 0 0 0 0 0 -3.3700 7.1895 -0.2797 H 0 0 0 0 0 0 -4.8494 5.0643 1.3378 H 0 0 0 0 0 0 -3.9722 6.4065 2.0128 H 0 0 0 0 0 0 1.0426 3.1693 -0.2192 H 0 0 0 0 0 0 3.2512 2.1039 -0.2891 H 0 0 0 0 0 0 1.4148 -1.7678 0.2611 H 0 0 0 0 0 0 -0.8067 -0.7039 0.3323 H 0 0 0 0 0 0 3.8162 -1.4808 0.0709 H 0 0 0 0 0 0 4.5475 0.0573 -0.1469 H 0 0 0 0 0 0 -1.8851 3.3199 2.5892 H 0 0 0 0 0 0 -2.9837 4.4512 3.3488 H 0 0 0 0 0 0 -3.6159 3.1769 2.3165 H 0 0 0 0 0 0 -1.3639 6.5237 0.6821 H 0 0 0 0 0 0 -1.4565 6.1936 2.3804 H 0 0 0 0 0 0 -0.5109 5.1422 1.3565 H 0 0 0 0 0 0 -3.9616 2.7345 -1.9242 H 0 0 0 0 0 0 -3.5245 3.7593 -3.2835 H 0 0 0 0 0 0 -2.2996 2.7896 -2.4943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 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 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 18 1 0 0 0 6 19 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 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC00128048 > 15.6411 > 0.000176121 > 1 > ZINC00128048-335 $$$$ ZINC00128602 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2863 3.9175 0.0079 C 0 0 0 0 0 0 1.6190 3.1263 0.0045 C 0 0 0 0 0 0 2.3953 3.5330 1.2735 C 0 0 0 0 0 0 2.3940 3.5427 -1.2623 C 0 0 0 0 0 0 1.3904 1.6631 -0.0007 N 0 0 0 0 0 0 2.2859 0.5952 -0.0073 C 0 0 0 0 0 0 1.5644 -0.5696 -0.0065 C 0 0 0 0 0 0 0.2061 -0.1297 -0.0062 C 0 0 0 0 0 0 0.1242 1.1918 0.0055 N 0 0 0 0 0 0 -1.0444 -0.9071 -0.0100 C 0 0 0 0 0 0 -1.1576 -2.1114 -0.7422 C 0 0 0 0 0 0 -2.3593 -2.8475 -0.7305 C 0 0 0 0 0 0 -3.4626 -2.3862 0.0111 C 0 0 0 0 0 0 -3.3638 -1.1867 0.7398 C 0 0 0 0 0 0 -2.1615 -0.4521 0.7278 C 0 0 0 0 0 0 -4.9329 -3.2871 0.0242 Cl 0 0 0 0 0 0 2.0567 -1.8985 0.0062 C 0 0 0 0 0 0 2.4585 -2.9844 0.0143 N 0 0 0 0 0 0 3.6637 0.8026 -0.0093 N 0 0 0 0 0 0 -0.3159 3.6858 0.8875 H 0 0 0 0 0 0 0.4580 4.9940 0.0101 H 0 0 0 0 0 0 -0.3177 3.6897 -0.8717 H 0 0 0 0 0 0 3.3888 3.0901 1.3171 H 0 0 0 0 0 0 2.5261 4.6141 1.3289 H 0 0 0 0 0 0 1.8614 3.2226 2.1727 H 0 0 0 0 0 0 1.8595 3.2381 -2.1631 H 0 0 0 0 0 0 2.5235 4.6243 -1.3103 H 0 0 0 0 0 0 3.3880 3.1015 -1.3099 H 0 0 0 0 0 0 -0.3281 -2.4784 -1.3281 H 0 0 0 0 0 0 -2.4371 -3.7666 -1.2927 H 0 0 0 0 0 0 -4.2111 -0.8301 1.3067 H 0 0 0 0 0 0 -2.0955 0.4696 1.2886 H 0 0 0 0 0 0 4.3418 0.0532 -0.0093 H 0 0 0 0 0 0 4.0677 1.7274 -0.0059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 17 18 3 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00128602 > 25.3048 > 8.64932e-05 > 1 > ZINC00128602-336 $$$$ ZINC00128817 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.5817 -3.2082 -0.8938 C 0 0 0 0 0 0 6.7901 -3.8868 0.2340 C 0 0 0 0 0 0 7.3635 -3.5444 1.6171 C 0 0 0 0 0 0 5.3059 -3.5582 0.1492 C 0 0 0 0 0 0 4.3649 -4.5859 -0.0720 C 0 0 0 0 0 0 2.9908 -4.2884 -0.1498 C 0 0 0 0 0 0 2.5407 -2.9602 -0.0009 C 0 0 0 0 0 0 3.4792 -1.9306 0.2096 C 0 0 0 0 0 0 4.8535 -2.2281 0.2879 C 0 0 0 0 0 0 1.2342 -2.6551 -0.0841 N 0 0 0 0 0 0 0.0922 -3.1466 0.5283 C 0 0 0 0 0 0 -1.0908 -2.5574 0.3380 N 0 0 0 0 0 0 -2.0644 -3.2330 1.0682 C 0 0 0 0 0 0 -3.4458 -2.9529 1.1470 C 0 0 0 0 0 0 -4.2707 -3.7655 1.9530 C 0 0 0 0 0 0 -3.6920 -4.8399 2.6619 C 0 0 0 0 0 0 -2.3785 -5.1565 2.6269 N 0 0 0 0 0 0 -1.6109 -4.3466 1.8347 C 0 0 0 0 0 0 0.1241 -4.5438 1.6206 S 0 0 0 0 0 0 7.1914 -3.4964 -1.8705 H 0 0 0 0 0 0 7.5325 -2.1214 -0.8251 H 0 0 0 0 0 0 8.6334 -3.4939 -0.8628 H 0 0 0 0 0 0 6.8995 -4.9641 0.0994 H 0 0 0 0 0 0 6.8199 -4.0687 2.4038 H 0 0 0 0 0 0 8.4114 -3.8358 1.6914 H 0 0 0 0 0 0 7.3018 -2.4766 1.8274 H 0 0 0 0 0 0 4.6893 -5.6097 -0.1860 H 0 0 0 0 0 0 2.2868 -5.0872 -0.3305 H 0 0 0 0 0 0 3.1547 -0.9066 0.3222 H 0 0 0 0 0 0 5.5593 -1.4285 0.4560 H 0 0 0 0 0 0 1.0552 -1.7571 -0.5062 H 0 0 0 0 0 0 -3.8538 -2.1228 0.5908 H 0 0 0 0 0 0 -5.3311 -3.5712 2.0290 H 0 0 0 0 0 0 -4.3095 -5.4727 3.2845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00128817 > 0.863413 > 0.00010676 > 1 > ZINC00128817-337 $$$$ ZINC00130306 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.3096 1.3733 0.9430 C 0 0 0 0 0 0 0.4325 1.9226 -0.1193 C 0 0 0 0 0 0 1.6833 1.3762 -0.4671 C 0 0 0 0 0 0 2.2065 0.2747 0.2533 C 0 0 0 0 0 0 1.4498 -0.2755 1.3102 C 0 0 0 0 0 0 0.1993 0.2721 1.6564 C 0 0 0 0 0 0 3.4508 -0.3437 -0.0412 N 0 0 0 0 0 0 4.4948 0.0939 -0.7640 C 0 0 0 0 0 0 4.5292 1.1752 -1.3522 O 0 0 0 0 0 0 5.6229 -0.9002 -0.8299 C 0 0 0 0 0 0 6.4891 -1.0629 -1.9751 C 0 0 0 0 0 0 7.4571 -2.0253 -1.7644 C 0 0 0 0 0 0 7.3174 -2.7507 -0.1912 S 0 0 0 0 0 0 5.9582 -1.7505 0.2088 C 0 0 0 0 0 0 5.4024 -1.9026 1.4782 N 0 0 0 0 0 0 8.5757 -2.4621 -2.6606 C 0 0 0 0 0 0 9.2283 -1.2992 -3.4179 C 0 0 0 0 0 0 8.4400 -0.8630 -4.6637 C 0 0 0 0 0 0 6.9088 -0.9268 -4.5191 C 0 0 0 0 0 0 6.3528 -0.2558 -3.2523 C 0 0 0 0 0 0 -1.2691 1.7943 1.2073 H 0 0 0 0 0 0 0.0427 2.7645 -0.6727 H 0 0 0 0 0 0 2.2185 1.8167 -1.2947 H 0 0 0 0 0 0 1.8246 -1.1221 1.8675 H 0 0 0 0 0 0 -0.3702 -0.1539 2.4696 H 0 0 0 0 0 0 3.6599 -1.2133 0.4378 H 0 0 0 0 0 0 5.3124 -1.0530 2.0220 H 0 0 0 0 0 0 5.8555 -2.6202 2.0305 H 0 0 0 0 0 0 9.3426 -2.9434 -2.0524 H 0 0 0 0 0 0 8.2290 -3.2295 -3.3534 H 0 0 0 0 0 0 9.3681 -0.4564 -2.7390 H 0 0 0 0 0 0 10.2298 -1.5912 -3.7363 H 0 0 0 0 0 0 8.7427 0.1495 -4.9342 H 0 0 0 0 0 0 8.7271 -1.4927 -5.5068 H 0 0 0 0 0 0 6.4789 -0.4292 -5.3892 H 0 0 0 0 0 0 6.5546 -1.9570 -4.5738 H 0 0 0 0 0 0 6.8051 0.7285 -3.1245 H 0 0 0 0 0 0 5.2977 -0.0667 -3.4499 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 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00130306 > 35.4179 > 9.67694e-05 > 1 > ZINC00130306-338 $$$$ ZINC00130309 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.3973 2.9620 -1.3793 C 0 0 0 0 0 0 -3.6385 1.5925 -0.7658 C 0 0 0 0 0 0 -4.8861 0.9644 -0.9659 C 0 0 0 0 0 0 -5.1444 -0.3011 -0.4092 C 0 0 0 0 0 0 -4.1551 -0.9438 0.3553 C 0 0 0 0 0 0 -2.9077 -0.3252 0.5598 C 0 0 0 0 0 0 -2.6322 0.9447 -0.0049 C 0 0 0 0 0 0 -1.3957 1.6255 0.1756 N 0 0 0 0 0 0 -0.2107 1.1974 0.6410 C 0 0 0 0 0 0 0.0151 0.0514 1.0308 O 0 0 0 0 0 0 0.8279 2.2850 0.6910 C 0 0 0 0 0 0 1.8439 2.3814 1.7140 C 0 0 0 0 0 0 2.6849 3.4586 1.5141 C 0 0 0 0 0 0 2.2458 4.3689 0.1001 S 0 0 0 0 0 0 0.9289 3.2954 -0.2483 C 0 0 0 0 0 0 0.1766 3.5554 -1.3923 N 0 0 0 0 0 0 3.8873 3.8856 2.2996 C 0 0 0 0 0 0 4.7415 2.7062 2.7803 C 0 0 0 0 0 0 4.1911 2.0297 4.0465 C 0 0 0 0 0 0 2.6558 1.9512 4.1263 C 0 0 0 0 0 0 1.9727 1.4004 2.8638 C 0 0 0 0 0 0 -2.5957 2.9122 -2.1163 H 0 0 0 0 0 0 -4.2894 3.3371 -1.8813 H 0 0 0 0 0 0 -3.1199 3.6851 -0.6116 H 0 0 0 0 0 0 -5.6554 1.4507 -1.5481 H 0 0 0 0 0 0 -6.1018 -0.7769 -0.5653 H 0 0 0 0 0 0 -4.3512 -1.9134 0.7894 H 0 0 0 0 0 0 -2.1810 -0.8485 1.1618 H 0 0 0 0 0 0 -1.3453 2.5738 -0.1776 H 0 0 0 0 0 0 0.0551 2.7698 -2.0199 H 0 0 0 0 0 0 0.4997 4.3651 -1.9073 H 0 0 0 0 0 0 4.5101 4.5197 1.6674 H 0 0 0 0 0 0 3.5882 4.5145 3.1387 H 0 0 0 0 0 0 4.8453 1.9797 1.9727 H 0 0 0 0 0 0 5.7522 3.0552 2.9953 H 0 0 0 0 0 0 4.6156 1.0277 4.1219 H 0 0 0 0 0 0 4.5488 2.5693 4.9243 H 0 0 0 0 0 0 2.4065 1.2998 4.9648 H 0 0 0 0 0 0 2.2285 2.9221 4.3804 H 0 0 0 0 0 0 2.4829 0.4960 2.5301 H 0 0 0 0 0 0 0.9800 1.0750 3.1751 H 0 0 0 0 0 0 1 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 9 1 0 0 0 8 29 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 21 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 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00130309 > 31.1778 > 0.000107143 > 1 > ZINC00130309-339 $$$$ ZINC00130354 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4093 8.0456 0.5615 C 0 0 0 0 0 0 -1.2640 6.5502 0.3699 C 0 0 0 0 0 0 -0.0481 6.0100 -0.0889 C 0 0 0 0 0 0 0.0882 4.6206 -0.2650 C 0 0 0 0 0 0 -0.9934 3.7498 0.0137 C 0 0 0 0 0 0 -2.2142 4.2973 0.4821 C 0 0 0 0 0 0 -2.3423 5.6913 0.6566 C 0 0 0 0 0 0 -3.4016 3.4027 0.7996 C 0 0 0 0 0 0 -0.9162 2.3368 -0.1325 N 0 0 0 0 0 0 0.0268 1.5501 -0.6743 C 0 0 0 0 0 0 1.0550 1.9541 -1.2187 O 0 0 0 0 0 0 -0.3324 0.0945 -0.6369 C 0 0 0 0 0 0 0.2261 -0.8645 -1.5377 C 0 0 0 0 0 0 -0.2320 -2.1177 -1.3573 C 0 0 0 0 0 0 -1.3855 -2.2399 -0.0750 S 0 0 0 0 0 0 -1.2191 -0.5186 0.2420 C 0 0 0 0 0 0 -1.9566 0.0143 1.2978 N 0 0 0 0 0 0 0.3150 -3.1272 -2.2823 C 0 0 0 0 0 0 1.1680 -2.2607 -3.2453 C 0 0 0 0 0 0 1.2025 -0.8173 -2.6629 C 0 0 0 0 0 0 -0.7521 8.5914 -0.1161 H 0 0 0 0 0 0 -2.4332 8.3650 0.3654 H 0 0 0 0 0 0 -1.1526 8.3200 1.5849 H 0 0 0 0 0 0 0.7895 6.6563 -0.3073 H 0 0 0 0 0 0 1.0407 4.2506 -0.6112 H 0 0 0 0 0 0 -3.2737 6.1072 1.0128 H 0 0 0 0 0 0 -3.1635 2.7322 1.6255 H 0 0 0 0 0 0 -4.2766 3.9870 1.0846 H 0 0 0 0 0 0 -3.6722 2.8017 -0.0692 H 0 0 0 0 0 0 -1.6896 1.7982 0.2432 H 0 0 0 0 0 0 -1.4012 0.4710 2.0112 H 0 0 0 0 0 0 -2.5639 -0.6713 1.7299 H 0 0 0 0 0 0 0.9294 -3.8477 -1.7415 H 0 0 0 0 0 0 -0.4769 -3.6651 -2.8046 H 0 0 0 0 0 0 2.1680 -2.6693 -3.3935 H 0 0 0 0 0 0 0.6847 -2.2361 -4.2227 H 0 0 0 0 0 0 2.1985 -0.5649 -2.2970 H 0 0 0 0 0 0 0.9250 -0.0731 -3.4103 H 0 0 0 0 0 0 1 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 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 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00130354 > 39.0978 > 7.9825e-05 > 1 > ZINC00130354-340 $$$$ ZINC00130638 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9722 1.1504 5.0214 C 0 0 0 0 0 0 2.3004 2.3436 4.3590 C 0 0 0 0 0 0 1.5544 3.2245 5.1700 C 0 0 0 0 0 0 0.8899 4.3284 4.6076 C 0 0 0 0 0 0 0.9487 4.5669 3.2208 C 0 0 0 0 0 0 1.7065 3.6917 2.4077 C 0 0 0 0 0 0 2.3896 2.5840 2.9588 C 0 0 0 0 0 0 3.1731 1.7195 2.0530 N 0 3 0 0 0 0 2.7046 1.4810 0.9452 O 0 0 0 0 0 0 4.2610 1.3010 2.4360 O 0 5 0 0 0 0 0.2626 5.7115 2.7291 N 0 0 0 0 0 0 -0.0724 6.0322 1.4674 C 0 0 0 0 0 0 0.0780 5.2898 0.5001 O 0 0 0 0 0 0 -0.7674 7.3529 1.3518 C 0 0 0 0 0 0 -0.3333 8.3518 0.2787 C 0 0 0 0 0 0 -0.0632 8.6497 1.7528 C 0 0 0 0 0 0 -0.8717 9.7115 2.4860 C 0 0 0 0 0 0 1.3734 8.6982 2.2731 C 0 0 0 0 0 0 0.8289 8.0983 -0.6809 C 0 0 0 0 0 0 -1.4129 9.1153 -0.4774 C 0 0 0 0 0 0 4.0494 1.3075 5.0865 H 0 0 0 0 0 0 2.5958 0.9897 6.0320 H 0 0 0 0 0 0 2.7898 0.2363 4.4552 H 0 0 0 0 0 0 1.4834 3.0553 6.2350 H 0 0 0 0 0 0 0.3252 4.9842 5.2546 H 0 0 0 0 0 0 1.7953 3.8566 1.3440 H 0 0 0 0 0 0 -0.0203 6.3876 3.4199 H 0 0 0 0 0 0 -1.8429 7.2886 1.5058 H 0 0 0 0 0 0 -0.7499 9.6140 3.5650 H 0 0 0 0 0 0 -0.5411 10.7077 2.1896 H 0 0 0 0 0 0 -1.9361 9.6264 2.2698 H 0 0 0 0 0 0 1.9922 7.8974 1.8715 H 0 0 0 0 0 0 1.8369 9.6468 1.9998 H 0 0 0 0 0 0 1.3929 8.6093 3.3595 H 0 0 0 0 0 0 0.4782 7.5652 -1.5653 H 0 0 0 0 0 0 1.2695 9.0431 -0.9998 H 0 0 0 0 0 0 1.6160 7.4912 -0.2377 H 0 0 0 0 0 0 -2.3277 9.2066 0.1066 H 0 0 0 0 0 0 -1.0628 10.1170 -0.7281 H 0 0 0 0 0 0 -1.6692 8.5970 -1.4021 H 0 0 0 0 0 0 1 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 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 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 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00130638 > 45.6782 > 5.84082e-05 > 1 > ZINC00130638-341 $$$$ ZINC00130651 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.7420 4.8203 2.1556 C 0 0 0 0 0 0 1.9105 3.4121 1.6108 C 0 0 0 0 0 0 3.1259 2.7334 1.8322 C 0 0 0 0 0 0 3.3148 1.4308 1.3354 C 0 0 0 0 0 0 2.2887 0.7808 0.6142 C 0 0 0 0 0 0 1.0725 1.4657 0.3937 C 0 0 0 0 0 0 0.8773 2.7833 0.8741 C 0 0 0 0 0 0 -0.3449 3.4866 0.6878 N 0 0 0 0 0 0 -1.2268 3.3901 -0.3217 C 0 0 0 0 0 0 -1.1260 2.5946 -1.2530 O 0 0 0 0 0 0 -2.4082 4.2983 -0.1759 C 0 0 0 0 0 0 -2.8693 5.1443 -1.3629 C 0 0 0 0 0 0 -2.2416 5.8181 -0.1438 C 0 0 0 0 0 0 -3.1041 6.6175 0.8237 C 0 0 0 0 0 0 -0.8907 6.5209 -0.2735 C 0 0 0 0 0 0 -2.1456 5.1665 -2.7087 C 0 0 0 0 0 0 -4.3646 5.2633 -1.6275 C 0 0 0 0 0 0 2.4825 -0.5928 0.1071 N 0 3 0 0 0 0 3.5799 -1.1182 0.2692 O 0 0 0 0 0 0 1.5394 -1.1505 -0.4440 O 0 5 0 0 0 0 0.8765 4.8794 2.8157 H 0 0 0 0 0 0 2.6165 5.1337 2.7265 H 0 0 0 0 0 0 1.6096 5.5275 1.3366 H 0 0 0 0 0 0 3.9249 3.2074 2.3843 H 0 0 0 0 0 0 4.2530 0.9251 1.5146 H 0 0 0 0 0 0 0.2871 0.9580 -0.1470 H 0 0 0 0 0 0 -0.5306 4.2308 1.3397 H 0 0 0 0 0 0 -3.2130 3.8632 0.4137 H 0 0 0 0 0 0 -2.5743 6.7935 1.7602 H 0 0 0 0 0 0 -3.3648 7.5823 0.3871 H 0 0 0 0 0 0 -4.0271 6.0923 1.0668 H 0 0 0 0 0 0 -0.1669 5.9364 -0.8396 H 0 0 0 0 0 0 -1.0175 7.4775 -0.7816 H 0 0 0 0 0 0 -0.4604 6.7133 0.7091 H 0 0 0 0 0 0 -2.5173 4.3662 -3.3497 H 0 0 0 0 0 0 -2.3128 6.1183 -3.2131 H 0 0 0 0 0 0 -1.0715 5.0202 -2.6107 H 0 0 0 0 0 0 -4.9489 5.1119 -0.7209 H 0 0 0 0 0 0 -4.6008 6.2490 -2.0292 H 0 0 0 0 0 0 -4.6847 4.5102 -2.3485 H 0 0 0 0 0 0 1 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 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 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 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 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 > ZINC00130651 > 32.9915 > 8.05276e-05 > 1 > ZINC00130651-342 $$$$ ZINC00132311 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.6039 -0.2468 0.8085 C 0 0 0 0 0 0 -3.4946 -1.1417 0.2491 C 0 0 0 0 0 0 -2.2690 -0.4377 0.3178 O 0 0 0 0 0 0 -1.1699 -0.9461 -0.2616 C 0 0 0 0 0 0 -1.1314 -2.0545 -0.7967 O 0 0 0 0 0 0 0.0272 -0.0960 -0.1269 C 0 0 0 0 0 0 1.3528 -0.4813 -0.0851 C 0 0 0 0 0 0 2.1110 0.7202 0.0541 C 0 0 0 0 0 0 1.2491 1.7780 0.0764 C 0 0 0 0 0 0 -0.0438 1.3051 -0.0477 N 0 0 0 0 0 0 -1.1942 2.1271 -0.1053 C 0 0 0 0 0 0 -1.8487 2.3389 -1.3361 C 0 0 0 0 0 0 -3.0056 3.1404 -1.3890 C 0 0 0 0 0 0 -3.5104 3.7330 -0.2126 C 0 0 0 0 0 0 -2.8491 3.5268 1.0162 C 0 0 0 0 0 0 -1.6920 2.7256 1.0699 C 0 0 0 0 0 0 -4.7547 4.5947 -0.2699 C 0 0 0 0 0 0 1.5806 3.1266 0.1848 N 0 0 0 0 0 0 3.5661 0.7887 0.1466 C 0 0 0 0 0 0 4.7209 0.8405 0.2201 N 0 0 0 0 0 0 1.8887 -1.8955 -0.1622 C 0 0 0 0 0 0 -4.4063 0.0183 1.8473 H 0 0 0 0 0 0 -4.6833 0.6788 0.2372 H 0 0 0 0 0 0 -5.5691 -0.7513 0.7677 H 0 0 0 0 0 0 -3.7162 -1.4091 -0.7853 H 0 0 0 0 0 0 -3.4220 -2.0672 0.8219 H 0 0 0 0 0 0 -1.4639 1.8832 -2.2368 H 0 0 0 0 0 0 -3.5018 3.2970 -2.3359 H 0 0 0 0 0 0 -3.2255 3.9796 1.9222 H 0 0 0 0 0 0 -1.1875 2.5624 2.0112 H 0 0 0 0 0 0 -4.4835 5.6355 -0.4482 H 0 0 0 0 0 0 -5.4177 4.2700 -1.0724 H 0 0 0 0 0 0 -5.3102 4.5399 0.6668 H 0 0 0 0 0 0 0.8843 3.8589 0.1634 H 0 0 0 0 0 0 2.5304 3.4655 0.2595 H 0 0 0 0 0 0 1.7546 -2.2930 -1.1687 H 0 0 0 0 0 0 2.9493 -1.9452 0.0841 H 0 0 0 0 0 0 1.3545 -2.5441 0.5327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 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 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00132311 > 30.2874 > 6.73249e-05 > 1 > ZINC00132311-343 $$$$ ZINC00132447 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0039 -0.2075 -6.7490 C 0 0 0 0 0 0 -0.8907 -1.0074 -5.9893 O 0 0 0 0 0 0 -1.3403 -0.5137 -4.7851 C 0 0 0 0 0 0 -2.1901 -1.3460 -4.0320 C 0 0 0 0 0 0 -2.6958 -0.9250 -2.7870 C 0 0 0 0 0 0 -2.3596 0.3434 -2.2674 C 0 0 0 0 0 0 -1.5130 1.1812 -3.0239 C 0 0 0 0 0 0 -1.0042 0.7610 -4.2682 C 0 0 0 0 0 0 -2.8865 0.7832 -0.9782 C 0 0 0 0 0 0 -2.3567 1.4907 0.0665 C 0 0 0 0 0 0 -3.4097 1.6101 1.0128 C 0 0 0 0 0 0 -4.5287 1.0282 0.6088 N 0 0 0 0 0 0 -4.8685 0.0393 -1.1818 H 0 0 0 0 0 0 -4.1952 0.5284 -0.6071 N 0 0 0 0 0 0 -3.2757 2.4240 2.5710 S 0 0 0 0 0 0 -4.8971 2.2195 3.3540 C 0 0 0 0 0 0 -1.0265 1.9576 0.1471 N 0 0 0 0 0 0 -0.5936 3.2238 0.5258 C 0 0 0 0 0 0 0.7798 3.2146 0.4413 C 0 0 0 0 0 0 1.2094 1.9610 0.0148 N 0 0 0 0 0 0 0.0891 1.2659 -0.1256 C 0 0 0 0 0 0 0.2813 -0.7419 -7.6575 H 0 0 0 0 0 0 -0.4593 0.7334 -7.0490 H 0 0 0 0 0 0 0.9211 0.0005 -6.1962 H 0 0 0 0 0 0 -2.4503 -2.3221 -4.4152 H 0 0 0 0 0 0 -3.3331 -1.5935 -2.2271 H 0 0 0 0 0 0 -1.2452 2.1592 -2.6492 H 0 0 0 0 0 0 -0.3568 1.4374 -4.8052 H 0 0 0 0 0 0 -5.6740 2.6714 2.7370 H 0 0 0 0 0 0 -5.1260 1.1607 3.4758 H 0 0 0 0 0 0 -4.9084 2.6947 4.3344 H 0 0 0 0 0 0 -1.2754 4.0080 0.8223 H 0 0 0 0 0 0 1.4853 4.0053 0.6536 H 0 0 0 0 0 0 0.0822 0.2336 -0.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 21 34 1 0 0 0 M END > ZINC00132447 > 16.8011 > 0.000129123 > 1 > ZINC00132447-344 $$$$ ZINC00132447 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0243 -0.1846 -6.7771 C 0 0 0 0 0 0 -0.6925 -1.0680 -5.8880 O 0 0 0 0 0 0 -1.2347 -0.5479 -4.7349 C 0 0 0 0 0 0 -2.0403 -1.4094 -3.9654 C 0 0 0 0 0 0 -2.6360 -0.9643 -2.7699 C 0 0 0 0 0 0 -2.4235 0.3535 -2.3165 C 0 0 0 0 0 0 -1.6193 1.2230 -3.0840 C 0 0 0 0 0 0 -1.0296 0.7795 -4.2846 C 0 0 0 0 0 0 -3.0108 0.8029 -1.0533 C 0 0 0 0 0 0 -2.3911 1.5149 0.0180 C 0 0 0 0 0 0 -3.3780 1.6665 0.9550 C 0 0 0 0 0 0 -4.5063 1.0741 0.4440 N 0 0 0 0 0 0 -5.4089 1.0127 0.8993 H 0 0 0 0 0 0 -4.2827 0.5358 -0.7762 N 0 0 0 0 0 0 -3.1775 2.4450 2.5244 S 0 0 0 0 0 0 -4.7759 2.3028 3.3717 C 0 0 0 0 0 0 -1.0487 1.9384 0.1781 N 0 0 0 0 0 0 -0.6180 3.1710 0.6178 C 0 0 0 0 0 0 0.7533 3.1495 0.6094 C 0 0 0 0 0 0 0.0220 1.1803 -0.1098 C 0 0 0 0 0 0 0.2742 -0.7325 -7.6710 H 0 0 0 0 0 0 -0.6749 0.6319 -7.0938 H 0 0 0 0 0 0 0.8797 0.2263 -6.3262 H 0 0 0 0 0 0 -2.2111 -2.4212 -4.3058 H 0 0 0 0 0 0 -3.2619 -1.6387 -2.2018 H 0 0 0 0 0 0 -1.4663 2.2443 -2.7680 H 0 0 0 0 0 0 -0.4295 1.4760 -4.8506 H 0 0 0 0 0 0 -5.5607 2.8046 2.8048 H 0 0 0 0 0 0 -5.0515 1.2560 3.5038 H 0 0 0 0 0 0 -4.7201 2.7659 4.3575 H 0 0 0 0 0 0 -1.3029 3.9599 0.9103 H 0 0 0 0 0 0 1.4754 3.9088 0.8873 H 0 0 0 0 0 0 0.0031 0.1682 -0.4861 H 0 0 0 0 0 0 1.1138 1.9096 0.1537 N 0 3 0 0 0 0 2.0696 1.5870 0.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 34 1 0 0 0 20 33 1 0 0 0 20 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00132447 > 53.906 > 8.06586e-05 > 1 > ZINC00132447-345 $$$$ ZINC00132527 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.9481 11.3051 -0.4958 C 0 0 0 0 0 0 1.9368 10.1630 -0.6737 C 0 0 1 0 0 0 2.0161 9.8020 -1.7006 H 0 0 0 0 0 0 2.2571 8.9696 0.2511 C 0 0 0 0 0 0 1.3031 7.7781 0.0390 C 0 0 0 0 0 0 -0.1344 8.2057 -0.0981 C 0 0 0 0 0 0 -0.4825 9.5174 -0.3297 C 0 0 0 0 0 0 -2.1930 9.7997 -0.4716 S 0 0 0 0 0 0 -2.5243 8.0968 -0.2146 C 0 0 0 0 0 0 -1.3161 7.3556 -0.0353 C 0 0 0 0 0 0 -1.5181 5.9662 0.1594 C 0 0 0 0 0 0 -2.7669 5.4628 0.1683 N 0 0 0 0 0 0 -3.7998 6.2813 -0.0077 C 0 0 0 0 0 0 -3.7898 7.5952 -0.2056 N 0 0 0 0 0 0 -0.4781 5.1251 0.3180 N 0 0 0 0 0 0 -0.3019 3.7883 0.3431 C 0 0 0 0 0 0 -1.1943 2.9330 1.0261 C 0 0 0 0 0 0 -0.9706 1.5427 1.0510 C 0 0 0 0 0 0 0.1509 0.9941 0.4001 C 0 0 0 0 0 0 1.0513 1.8412 -0.2751 C 0 0 0 0 0 0 0.8256 3.2320 -0.2999 C 0 0 0 0 0 0 2.1453 1.3236 -0.9058 O 0 0 0 0 0 0 0.4871 10.6473 -0.4624 C 0 0 0 0 0 0 3.9643 10.9666 -0.7002 H 0 0 0 0 0 0 2.7342 12.1287 -1.1778 H 0 0 0 0 0 0 2.9281 11.7009 0.5202 H 0 0 0 0 0 0 2.1743 9.3034 1.2866 H 0 0 0 0 0 0 3.2890 8.6416 0.1197 H 0 0 0 0 0 0 1.4248 7.0828 0.8704 H 0 0 0 0 0 0 1.6063 7.2405 -0.8606 H 0 0 0 0 0 0 -4.7746 5.8164 0.0105 H 0 0 0 0 0 0 0.3790 5.6297 0.1629 H 0 0 0 0 0 0 -2.0568 3.3381 1.5357 H 0 0 0 0 0 0 -1.6628 0.8987 1.5725 H 0 0 0 0 0 0 0.3092 -0.0739 0.4283 H 0 0 0 0 0 0 1.5262 3.8639 -0.8252 H 0 0 0 0 0 0 2.2035 0.3821 -0.8554 H 0 0 0 0 0 0 0.1899 11.3003 -1.2840 H 0 0 0 0 0 0 0.4319 11.2531 0.4430 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 14 2 0 0 0 9 10 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 13 14 1 0 0 0 13 31 1 0 0 0 15 16 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 22 1 0 0 0 21 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 > ZINC00132527 > 2_S_23_4_1_3 > -27.3136 > 8.29376e-05 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC00132527-346 $$$$ ZINC00132529 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.9093 11.3710 -0.0987 C 0 0 0 0 0 0 1.9114 10.2373 0.1802 C 0 0 2 0 0 0 1.9767 9.9866 1.2404 H 0 0 0 0 0 0 2.2662 8.9595 -0.6092 C 0 0 0 0 0 0 1.3258 7.7811 -0.2902 C 0 0 0 0 0 0 -0.1201 8.1971 -0.2232 C 0 0 0 0 0 0 -0.4914 9.5200 -0.1358 C 0 0 0 0 0 0 -2.2082 9.7875 -0.0536 S 0 0 0 0 0 0 -2.5100 8.0619 -0.1369 C 0 0 0 0 0 0 -1.2880 7.3259 -0.2171 C 0 0 0 0 0 0 -1.4663 5.9207 -0.2690 C 0 0 0 0 0 0 -2.7073 5.3988 -0.2466 N 0 0 0 0 0 0 -3.7550 6.2142 -0.1748 C 0 0 0 0 0 0 -3.7677 7.5415 -0.1151 N 0 0 0 0 0 0 -0.4114 5.0847 -0.3210 N 0 0 0 0 0 0 -0.2155 3.7557 -0.2032 C 0 0 0 0 0 0 -1.0824 2.8194 -0.8084 C 0 0 0 0 0 0 -0.8382 1.4379 -0.6840 C 0 0 0 0 0 0 0.2787 0.9785 0.0398 C 0 0 0 0 0 0 1.1540 1.9059 0.6381 C 0 0 0 0 0 0 0.9078 3.2879 0.5136 C 0 0 0 0 0 0 2.2433 1.4748 1.3381 O 0 0 0 0 0 0 0.4591 10.6732 -0.1054 C 0 0 0 0 0 0 2.9026 11.6584 -1.1507 H 0 0 0 0 0 0 2.6707 12.2576 0.4897 H 0 0 0 0 0 0 3.9263 11.0723 0.1573 H 0 0 0 0 0 0 3.3001 8.6638 -0.4266 H 0 0 0 0 0 0 2.1980 9.1822 -1.6752 H 0 0 0 0 0 0 1.6198 7.3452 0.6657 H 0 0 0 0 0 0 1.4730 7.0051 -1.0422 H 0 0 0 0 0 0 -4.7224 5.7341 -0.1610 H 0 0 0 0 0 0 0.4352 5.6167 -0.2048 H 0 0 0 0 0 0 -1.9409 3.1550 -1.3721 H 0 0 0 0 0 0 -1.5112 0.7319 -1.1472 H 0 0 0 0 0 0 0.4529 -0.0839 0.1260 H 0 0 0 0 0 0 1.5892 3.9825 0.9819 H 0 0 0 0 0 0 2.3161 0.5342 1.3873 H 0 0 0 0 0 0 0.1371 11.4033 0.6383 H 0 0 0 0 0 0 0.4121 11.1804 -1.0699 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 14 2 0 0 0 9 10 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 13 14 1 0 0 0 13 31 1 0 0 0 15 16 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 22 1 0 0 0 21 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 > ZINC00132529 > 2_R_23_4_1_3 > -27.3136 > 0.000102153 > 1 > 2_R_23_4_1_3 > 2_R_23_4_1_3 > ZINC00132529-347 $$$$ ZINC00133196 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9274 0.5365 -1.3045 C 0 0 0 0 0 0 -1.3396 1.8610 -0.7714 C 0 0 0 0 0 0 0.1855 1.6790 -0.6417 C 0 0 0 0 0 0 -1.6380 2.9588 -1.8121 C 0 0 0 0 0 0 -1.9266 2.2715 0.5911 C 0 0 0 0 0 0 -2.8971 1.4943 1.2642 C 0 0 0 0 0 0 -3.4057 1.9079 2.5077 C 0 0 0 0 0 0 -2.9626 3.1016 3.1043 C 0 0 0 0 0 0 -1.9957 3.9129 2.4495 C 0 0 0 0 0 0 -1.4902 3.4694 1.2031 C 0 0 0 0 0 0 -1.4968 5.2045 3.0173 C 0 0 0 0 0 0 -1.3758 5.3268 4.2869 N 0 0 0 0 0 0 -0.9502 6.6461 4.6464 O 0 0 0 0 0 0 -1.1758 6.2876 2.0431 C 0 0 0 0 0 0 0.1321 6.8151 1.9459 C 0 0 0 0 0 0 0.4350 7.8135 0.9992 C 0 0 0 0 0 0 -0.5688 8.2919 0.1358 C 0 0 0 0 0 0 -1.8743 7.7722 0.2214 C 0 0 0 0 0 0 -2.1748 6.7747 1.1700 C 0 0 0 0 0 0 -3.5005 3.4402 4.3141 O 0 0 0 0 0 0 -1.7253 -0.2954 -0.6286 H 0 0 0 0 0 0 -3.0066 0.6029 -1.4479 H 0 0 0 0 0 0 -1.4953 0.2717 -2.2702 H 0 0 0 0 0 0 0.6309 1.3629 -1.5856 H 0 0 0 0 0 0 0.6879 2.5998 -0.3457 H 0 0 0 0 0 0 0.4281 0.9215 0.1046 H 0 0 0 0 0 0 -2.7115 3.1244 -1.9107 H 0 0 0 0 0 0 -1.1849 3.9143 -1.5476 H 0 0 0 0 0 0 -1.2569 2.6882 -2.7973 H 0 0 0 0 0 0 -3.2721 0.5706 0.8524 H 0 0 0 0 0 0 -4.1445 1.3018 3.0118 H 0 0 0 0 0 0 -0.7456 4.0670 0.6989 H 0 0 0 0 0 0 -0.8591 6.5863 5.5872 H 0 0 0 0 0 0 0.9038 6.4524 2.6099 H 0 0 0 0 0 0 1.4369 8.2133 0.9384 H 0 0 0 0 0 0 -0.3381 9.0590 -0.5896 H 0 0 0 0 0 0 -2.6466 8.1388 -0.4394 H 0 0 0 0 0 0 -3.1793 6.3793 1.2271 H 0 0 0 0 0 0 -3.0229 4.1683 4.6977 H 0 0 0 0 0 0 1 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 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 20 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 14 1 0 0 0 12 13 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 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00133196 > 37.5926 > 0.000169738 > 1 > ZINC00133196-348 $$$$ ZINC00133325 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.5684 -0.3516 -3.0774 C 0 0 0 0 0 0 -2.2947 0.8397 -2.4363 C 0 0 0 0 0 0 -2.9402 0.4877 -1.1182 C 0 0 0 0 0 0 -4.1862 -0.0900 -1.0607 C 0 0 0 0 0 0 -4.7058 -0.3347 0.5774 S 0 0 0 0 0 0 -3.2346 0.3569 1.2241 C 0 0 0 0 0 0 -2.3832 0.7211 0.1953 C 0 0 0 0 0 0 -1.0404 1.3325 0.4744 C 0 0 0 0 0 0 -0.8236 2.0874 1.4176 O 0 0 0 0 0 0 -0.0467 0.9290 -0.3057 N 0 0 0 0 0 0 -2.9947 0.5242 2.5547 N 0 0 0 0 0 0 -3.6475 0.0335 3.6228 C 0 0 0 0 0 0 -4.5647 -0.7840 3.5649 O 0 0 0 0 0 0 -3.1475 0.4641 4.9482 C 0 0 0 0 0 0 -3.3994 -0.0561 6.1919 C 0 0 0 0 0 0 -2.7408 0.6492 7.2434 C 0 0 0 0 0 0 -1.9975 1.7080 6.7897 C 0 0 0 0 0 0 -2.0967 1.8632 5.0555 S 0 0 0 0 0 0 -5.0846 -0.4842 -2.1886 C 0 0 0 0 0 0 -0.7852 -0.7502 -2.4344 H 0 0 0 0 0 0 -2.2612 -1.1665 -3.2878 H 0 0 0 0 0 0 -1.1087 -0.0615 -4.0226 H 0 0 0 0 0 0 -3.0505 1.2034 -3.1334 H 0 0 0 0 0 0 -1.6087 1.6794 -2.3257 H 0 0 0 0 0 0 -0.2374 0.2619 -1.0347 H 0 0 0 0 0 0 0.8791 1.2783 -0.1211 H 0 0 0 0 0 0 -2.2130 1.1301 2.7707 H 0 0 0 0 0 0 -4.0328 -0.9137 6.3687 H 0 0 0 0 0 0 -2.8390 0.3586 8.2797 H 0 0 0 0 0 0 -1.4049 2.4081 7.3614 H 0 0 0 0 0 0 -4.6128 -1.2346 -2.8219 H 0 0 0 0 0 0 -6.0186 -0.9071 -1.8172 H 0 0 0 0 0 0 -5.3363 0.3774 -2.8067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00133325 > -4.65325 > 0.000115777 > 1 > ZINC00133325-349 $$$$ ZINC00133881 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.4467 7.3628 4.1927 C 0 0 0 0 0 0 7.5689 8.3538 3.4102 C 0 0 0 0 0 0 8.2414 9.7336 3.3555 C 0 0 0 0 0 0 7.2388 7.8543 1.9892 C 0 0 0 0 0 0 6.3544 6.5975 1.9565 C 0 0 0 0 0 0 5.9657 6.1949 0.5201 C 0 0 0 0 0 0 5.1168 4.9790 0.4954 N 0 0 0 0 0 0 3.7622 5.1243 0.5936 C 0 0 0 0 0 0 3.2662 6.2509 0.7122 O 0 0 0 0 0 0 2.9261 3.9044 0.5562 C 0 0 0 0 0 0 1.5717 4.0378 0.6427 C 0 0 0 0 0 0 0.4256 3.1681 0.6480 C 0 0 0 0 0 0 -0.9076 3.4649 0.7451 C 0 0 0 0 0 0 -1.6476 2.2462 0.7029 C 0 0 0 0 0 0 -0.7534 1.2210 0.5805 C 0 0 0 0 0 0 0.4984 1.7956 0.5486 N 0 0 0 0 0 0 1.3815 1.2898 0.4629 H 0 0 0 0 0 0 3.6443 2.6232 0.4273 C 0 0 0 0 0 0 3.1320 1.5054 0.3772 O 0 0 0 0 0 0 4.9762 2.6834 0.3607 N 0 0 0 0 0 0 5.7417 3.7763 0.3910 C 0 0 0 0 0 0 6.9619 3.6443 0.3264 O 0 0 0 0 0 0 9.3823 7.1611 3.6699 H 0 0 0 0 0 0 8.6975 7.7550 5.1788 H 0 0 0 0 0 0 7.9409 6.4106 4.3502 H 0 0 0 0 0 0 6.6306 8.4738 3.9544 H 0 0 0 0 0 0 7.6070 10.4630 2.8507 H 0 0 0 0 0 0 8.4411 10.1159 4.3571 H 0 0 0 0 0 0 9.1909 9.6928 2.8204 H 0 0 0 0 0 0 8.1626 7.6683 1.4391 H 0 0 0 0 0 0 6.7224 8.6492 1.4488 H 0 0 0 0 0 0 5.4531 6.7782 2.5442 H 0 0 0 0 0 0 6.8773 5.7676 2.4322 H 0 0 0 0 0 0 6.8711 6.0555 -0.0742 H 0 0 0 0 0 0 5.4658 7.0312 0.0273 H 0 0 0 0 0 0 1.2239 5.0577 0.7329 H 0 0 0 0 0 0 -1.3172 4.4608 0.8377 H 0 0 0 0 0 0 -2.7214 2.1352 0.7568 H 0 0 0 0 0 0 -0.8878 0.1503 0.5140 H 0 0 0 0 0 0 5.4641 1.8058 0.2791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 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 10 18 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 M END > ZINC00133881 > -26.0862 > 6.43332e-05 > 1 > ZINC00133881-350 $$$$ ZINC00134376 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1007 -0.0040 3.8413 C 0 0 0 0 0 0 -1.4461 1.3519 3.6677 C 0 0 0 0 0 0 -2.0163 1.7831 2.4527 C 0 0 0 0 0 0 -2.2368 0.8525 1.4177 C 0 0 0 0 0 0 -1.9028 -0.5050 1.5913 C 0 0 0 0 0 0 -1.3300 -0.9328 2.8057 C 0 0 0 0 0 0 -2.9132 1.4107 -0.1483 S 0 0 0 0 0 0 -3.7234 2.6093 0.1148 O 0 0 0 0 0 0 -3.4837 0.2684 -0.8756 O 0 0 0 0 0 0 -1.5173 1.9753 -0.9870 N 0 0 0 0 0 0 -0.3136 1.2691 -1.0198 C 0 0 0 0 0 0 -0.1571 -0.1937 -1.8046 S 0 0 0 0 0 0 0.6839 1.9366 -0.3815 N 0 0 0 0 0 0 2.0378 1.4331 -0.1433 C 0 0 0 0 0 0 2.0753 0.5980 1.1551 C 0 0 0 0 0 0 3.5016 0.1277 1.4791 C 0 0 0 0 0 0 4.4763 1.3126 1.5612 C 0 0 0 0 0 0 4.4430 2.1445 0.2696 C 0 0 0 0 0 0 3.0170 2.6192 -0.0517 C 0 0 0 0 0 0 -0.6640 -0.3351 4.7734 H 0 0 0 0 0 0 -1.2771 2.0586 4.4679 H 0 0 0 0 0 0 -2.2897 2.8187 2.3115 H 0 0 0 0 0 0 -2.0753 -1.2056 0.7854 H 0 0 0 0 0 0 -1.0668 -1.9725 2.9401 H 0 0 0 0 0 0 -1.4845 2.9658 -0.7731 H 0 0 0 0 0 0 0.4831 2.8399 0.0142 H 0 0 0 0 0 0 2.3605 0.8079 -0.9778 H 0 0 0 0 0 0 1.6890 1.1834 1.9907 H 0 0 0 0 0 0 1.4225 -0.2717 1.0640 H 0 0 0 0 0 0 3.8371 -0.5703 0.7105 H 0 0 0 0 0 0 3.5063 -0.4257 2.4189 H 0 0 0 0 0 0 5.4885 0.9492 1.7438 H 0 0 0 0 0 0 4.2180 1.9434 2.4130 H 0 0 0 0 0 0 4.8247 1.5470 -0.5599 H 0 0 0 0 0 0 5.1100 3.0024 0.3622 H 0 0 0 0 0 0 3.0231 3.1726 -0.9920 H 0 0 0 0 0 0 2.6919 3.3187 0.7199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00134376 > -2.86051 > 7.7515e-05 > 1 > ZINC00134376-351 $$$$ ZINC00134652 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.6152 0.5299 -2.7467 C 0 0 0 0 0 0 -1.5425 -0.9239 -2.4092 C 0 0 0 0 0 0 -1.3035 -1.5318 -1.1989 C 0 0 0 0 0 0 -1.3351 -2.9542 -1.4415 C 0 0 0 0 0 0 -1.1644 -4.1105 -0.6423 C 0 0 0 0 0 0 -1.2670 -5.4048 -1.1929 C 0 0 0 0 0 0 -1.5430 -5.5749 -2.5627 C 0 0 0 0 0 0 -1.7145 -4.4463 -3.3849 C 0 0 0 0 0 0 -1.6092 -3.1611 -2.8249 C 0 0 0 0 0 0 -1.7259 -1.9018 -3.3719 N 0 0 0 0 0 0 -1.9095 -1.7034 -4.3438 H 0 0 0 0 0 0 -1.0656 -0.8298 0.1129 C 0 0 1 0 0 0 -1.0327 0.2446 -0.0717 H 0 0 0 0 0 0 -2.2521 -1.0535 1.0727 C 0 0 0 0 0 0 -2.2145 -0.1913 2.2931 N 0 3 0 0 0 0 -2.2898 1.0218 2.1332 O 0 0 0 0 0 0 -2.1412 -0.7508 3.3812 O 0 5 0 0 0 0 0.3157 -1.1779 0.6708 C 0 0 0 0 0 0 0.4933 -2.0228 1.8039 C 0 0 0 0 0 0 1.7859 -2.3290 2.2872 C 0 0 0 0 0 0 2.8862 -1.7779 1.6148 C 0 0 0 0 0 0 2.7251 -0.9616 0.5163 C 0 0 0 0 0 0 1.4535 -0.6412 0.0175 C 0 0 0 0 0 0 3.9406 -0.5691 0.0584 O 0 0 0 0 0 0 4.8826 -1.1687 0.9108 C 0 0 0 0 0 0 4.2080 -1.9248 1.8835 O 0 0 0 0 0 0 -0.6643 1.0220 -2.5395 H 0 0 0 0 0 0 -1.8488 0.6879 -3.7998 H 0 0 0 0 0 0 -2.3856 1.0272 -2.1566 H 0 0 0 0 0 0 -0.9391 -4.0015 0.4065 H 0 0 0 0 0 0 -1.1271 -6.2717 -0.5616 H 0 0 0 0 0 0 -1.6182 -6.5692 -2.9809 H 0 0 0 0 0 0 -1.9226 -4.5706 -4.4365 H 0 0 0 0 0 0 -3.1905 -0.7841 0.5883 H 0 0 0 0 0 0 -2.3403 -2.0888 1.4006 H 0 0 0 0 0 0 -0.3499 -2.4509 2.3238 H 0 0 0 0 0 0 1.9269 -2.9666 3.1472 H 0 0 0 0 0 0 1.3542 -0.0053 -0.8496 H 0 0 0 0 0 0 5.4794 -0.3964 1.3972 H 0 0 0 0 0 0 5.5377 -1.8201 0.3311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 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 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 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00134652 > 12_S_14_3_18_13 > 18.4563 > 0.000118602 > 1 > 12_S_14_3_18_13 > 12_S_14_3_18_13 > ZINC00134652-352 $$$$ ZINC00134654 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.6087 0.1641 3.4347 C 0 0 0 0 0 0 -2.3760 1.0086 3.4210 C 0 0 0 0 0 0 -1.6863 1.5317 2.3518 C 0 0 0 0 0 0 -0.5767 2.2786 2.9109 C 0 0 0 0 0 0 0.4918 3.0543 2.3920 C 0 0 0 0 0 0 1.4359 3.6720 3.2378 C 0 0 0 0 0 0 1.3394 3.5328 4.6341 C 0 0 0 0 0 0 0.2924 2.7739 5.1850 C 0 0 0 0 0 0 -0.6432 2.1627 4.3322 C 0 0 0 0 0 0 -1.7464 1.3831 4.5933 N 0 0 0 0 0 0 -2.0670 1.1134 5.5107 H 0 0 0 0 0 0 -2.0826 1.3220 0.9059 C 0 0 2 0 0 0 -2.6565 0.3958 0.8595 H 0 0 0 0 0 0 -0.9102 1.1062 -0.0685 C 0 0 0 0 0 0 -0.0545 -0.0699 0.2738 N 0 3 0 0 0 0 -0.5842 -1.1759 0.2765 O 0 0 0 0 0 0 1.1312 0.1391 0.5010 O 0 5 0 0 0 0 -3.0137 2.4229 0.4103 C 0 0 0 0 0 0 -2.6436 3.7916 0.5188 C 0 0 0 0 0 0 -3.5011 4.8152 0.0555 C 0 0 0 0 0 0 -4.7254 4.4355 -0.5145 C 0 0 0 0 0 0 -5.0913 3.1107 -0.6238 C 0 0 0 0 0 0 -4.2586 2.0753 -0.1716 C 0 0 0 0 0 0 -6.3131 3.0228 -1.2072 O 0 0 0 0 0 0 -6.7125 4.3454 -1.4619 C 0 0 0 0 0 0 -5.7057 5.2222 -1.0254 O 0 0 0 0 0 0 -3.4015 -0.8280 3.0322 H 0 0 0 0 0 0 -4.0011 0.0409 4.4443 H 0 0 0 0 0 0 -4.3935 0.6165 2.8275 H 0 0 0 0 0 0 0.6029 3.1870 1.3298 H 0 0 0 0 0 0 2.2421 4.2535 2.8120 H 0 0 0 0 0 0 2.0672 4.0061 5.2787 H 0 0 0 0 0 0 0.2115 2.6625 6.2554 H 0 0 0 0 0 0 -0.2573 1.9715 -0.1473 H 0 0 0 0 0 0 -1.2802 0.8904 -1.0706 H 0 0 0 0 0 0 -1.7015 4.0684 0.9674 H 0 0 0 0 0 0 -3.2284 5.8568 0.1391 H 0 0 0 0 0 0 -4.5732 1.0468 -0.2704 H 0 0 0 0 0 0 -6.8755 4.4792 -2.5319 H 0 0 0 0 0 0 -7.6388 4.5574 -0.9266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 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 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 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00134654 > 12_R_14_3_18_13 > 18.8341 > 9.22216e-05 > 1 > 12_R_14_3_18_13 > 12_R_14_3_18_13 > ZINC00134654-353 $$$$ ZINC00134776 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8754 -3.1883 -2.0435 C 0 0 0 0 0 0 2.0873 -3.4981 -1.1475 C 0 0 0 0 0 0 2.9332 -4.6172 -1.7742 C 0 0 0 0 0 0 2.9640 -2.2544 -0.8703 C 0 0 0 0 0 0 2.2820 -1.1006 -0.0893 C 0 0 1 0 0 0 1.3675 -0.8707 -0.6259 H 0 0 0 0 0 0 1.9589 -1.5106 1.3616 C 0 0 0 0 0 0 3.0887 0.1985 -0.1038 C 0 0 0 0 0 0 4.4907 0.2434 -0.2739 C 0 0 0 0 0 0 5.1954 1.4476 -0.2736 C 0 0 0 0 0 0 4.6295 2.6429 -0.1091 N 0 0 0 0 0 0 3.2888 2.6294 0.0811 C 0 0 0 0 0 0 2.4861 1.4521 0.1026 N 0 0 0 0 0 0 1.1790 1.8234 0.3320 C 0 0 0 0 0 0 -0.0599 1.1556 0.4735 C 0 0 0 0 0 0 -1.2327 1.8989 0.7057 C 0 0 0 0 0 0 -1.1763 3.3020 0.7982 C 0 0 0 0 0 0 0.0574 3.9658 0.6617 C 0 0 0 0 0 0 1.2449 3.2393 0.4296 C 0 0 0 0 0 0 2.5351 3.7114 0.2746 N 0 0 0 0 0 0 6.5291 1.4661 -0.4468 N 0 0 0 0 0 0 0.1717 -2.5094 -1.5622 H 0 0 0 0 0 0 1.1798 -2.7403 -2.9902 H 0 0 0 0 0 0 0.3193 -4.0973 -2.2765 H 0 0 0 0 0 0 1.7118 -3.8856 -0.1999 H 0 0 0 0 0 0 3.7680 -4.8944 -1.1294 H 0 0 0 0 0 0 2.3389 -5.5176 -1.9354 H 0 0 0 0 0 0 3.3435 -4.3170 -2.7392 H 0 0 0 0 0 0 3.3105 -1.8708 -1.8318 H 0 0 0 0 0 0 3.8570 -2.5715 -0.3303 H 0 0 0 0 0 0 1.2652 -2.3489 1.4043 H 0 0 0 0 0 0 2.8624 -1.7906 1.9033 H 0 0 0 0 0 0 1.5016 -0.6877 1.9121 H 0 0 0 0 0 0 5.0393 -0.6733 -0.4099 H 0 0 0 0 0 0 -0.1565 0.0855 0.4219 H 0 0 0 0 0 0 -2.1797 1.3912 0.8154 H 0 0 0 0 0 0 -2.0759 3.8717 0.9765 H 0 0 0 0 0 0 0.1067 5.0414 0.7348 H 0 0 0 0 0 0 7.0068 2.3575 -0.4321 H 0 0 0 0 0 0 7.0991 0.6437 -0.5672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 20 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00134776 > 5_R_8_4_7_6 > -12.7132 > 9.21965e-05 > 1 > 5_R_8_4_7_6 > 5_R_8_4_7_6 > ZINC00134776-354 $$$$ ZINC00134776 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8839 -3.1206 -2.0814 C 0 0 0 0 0 0 2.0655 -3.4616 -1.1560 C 0 0 0 0 0 0 2.8918 -4.6064 -1.7628 C 0 0 0 0 0 0 2.9737 -2.2449 -0.8593 C 0 0 0 0 0 0 2.3172 -1.0819 -0.0701 C 0 0 1 0 0 0 1.4009 -0.8621 -0.6064 H 0 0 0 0 0 0 2.0142 -1.4937 1.3831 C 0 0 0 0 0 0 3.1359 0.2130 -0.0849 C 0 0 0 0 0 0 4.5315 0.1634 -0.2609 C 0 0 0 0 0 0 5.1985 1.3927 -0.2698 C 0 0 0 0 0 0 4.5626 2.5688 -0.1161 N 0 0 0 0 0 0 3.2328 2.5779 0.0696 C 0 0 0 0 0 0 2.4898 1.4633 0.1057 N 0 0 0 0 0 0 1.1732 1.8712 0.3369 C 0 0 0 0 0 0 -0.0125 1.1413 0.4928 C 0 0 0 0 0 0 -1.2025 1.8674 0.7131 C 0 0 0 0 0 0 -1.2082 3.2741 0.7792 C 0 0 0 0 0 0 -0.0180 4.0125 0.6331 C 0 0 0 0 0 0 1.1435 3.2759 0.4176 C 0 0 0 0 0 0 6.5241 1.4574 -0.4368 N 0 0 0 0 0 0 0.1849 -2.4251 -1.6187 H 0 0 0 0 0 0 1.2242 -2.6837 -3.0210 H 0 0 0 0 0 0 0.3122 -4.0165 -2.3280 H 0 0 0 0 0 0 1.6583 -3.8387 -0.2176 H 0 0 0 0 0 0 3.7025 -4.9087 -1.0986 H 0 0 0 0 0 0 2.2755 -5.4893 -1.9379 H 0 0 0 0 0 0 3.3343 -4.3202 -2.7178 H 0 0 0 0 0 0 3.3385 -1.8670 -1.8161 H 0 0 0 0 0 0 3.8518 -2.5975 -0.3165 H 0 0 0 0 0 0 1.3240 -2.3355 1.4315 H 0 0 0 0 0 0 2.9262 -1.7868 1.9047 H 0 0 0 0 0 0 1.5688 -0.6817 1.9564 H 0 0 0 0 0 0 5.0755 -0.7611 -0.3842 H 0 0 0 0 0 0 -0.0728 0.0666 0.4692 H 0 0 0 0 0 0 -2.1336 1.3296 0.8376 H 0 0 0 0 0 0 -2.1422 3.7939 0.9502 H 0 0 0 0 0 0 -0.0230 5.0921 0.6903 H 0 0 0 0 0 0 7.0113 2.3431 -0.4466 H 0 0 0 0 0 0 7.1006 0.6364 -0.5626 H 0 0 0 0 0 0 2.4765 3.6629 0.2421 N 0 3 0 0 0 0 2.8477 4.6034 0.2435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 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 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 40 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00134776 > 5_R_8_4_7_6 > 38.3425 > 0.000139415 > 1 > 5_R_8_4_7_6 > 5_R_8_4_7_6 > ZINC00134776-355 $$$$ ZINC00134779 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8355 -0.1409 0.2765 C 0 0 0 0 0 0 0.1251 1.1655 -0.1185 C 0 0 0 0 0 0 1.1596 2.2220 -0.5360 C 0 0 0 0 0 0 -0.7837 1.7191 1.0038 C 0 0 0 0 0 0 -1.9806 0.8223 1.4156 C 0 0 2 0 0 0 -1.5639 -0.1536 1.6422 H 0 0 0 0 0 0 -3.0199 0.7070 0.2824 C 0 0 0 0 0 0 -2.6581 1.2753 2.7095 C 0 0 0 0 0 0 -2.6277 2.6073 3.1801 C 0 0 0 0 0 0 -3.2648 2.9866 4.3620 C 0 0 0 0 0 0 -3.9537 2.1515 5.1392 N 0 0 0 0 0 0 -4.0211 0.8721 4.7003 C 0 0 0 0 0 0 -3.4094 0.3928 3.5058 N 0 0 0 0 0 0 -3.7013 -0.9478 3.3777 C 0 0 0 0 0 0 -3.4134 -1.9682 2.4413 C 0 0 0 0 0 0 -3.8988 -3.2721 2.6563 C 0 0 0 0 0 0 -4.6692 -3.5628 3.7976 C 0 0 0 0 0 0 -4.9591 -2.5461 4.7268 C 0 0 0 0 0 0 -4.4830 -1.2322 4.5296 C 0 0 0 0 0 0 -4.6670 -0.1142 5.3218 N 0 0 0 0 0 0 -3.2142 4.2591 4.7949 N 0 0 0 0 0 0 1.4191 -0.0206 1.1901 H 0 0 0 0 0 0 0.1331 -0.9594 0.4327 H 0 0 0 0 0 0 1.5205 -0.4658 -0.5078 H 0 0 0 0 0 0 -0.4838 0.9614 -0.9997 H 0 0 0 0 0 0 1.8241 2.4805 0.2895 H 0 0 0 0 0 0 1.7807 1.8628 -1.3578 H 0 0 0 0 0 0 0.6776 3.1397 -0.8750 H 0 0 0 0 0 0 -0.1588 1.8953 1.8814 H 0 0 0 0 0 0 -1.1593 2.6961 0.6973 H 0 0 0 0 0 0 -3.4157 1.6851 0.0088 H 0 0 0 0 0 0 -2.5998 0.2495 -0.6120 H 0 0 0 0 0 0 -3.8698 0.0951 0.5866 H 0 0 0 0 0 0 -2.0987 3.3579 2.6175 H 0 0 0 0 0 0 -2.8388 -1.7971 1.5483 H 0 0 0 0 0 0 -3.6815 -4.0527 1.9421 H 0 0 0 0 0 0 -5.0414 -4.5629 3.9619 H 0 0 0 0 0 0 -5.5519 -2.7630 5.6022 H 0 0 0 0 0 0 -3.6954 4.4983 5.6518 H 0 0 0 0 0 0 -2.7462 5.0077 4.3088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 20 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00134779 > 5_S_8_4_7_6 > -12.7132 > 9.47914e-05 > 1 > 5_S_8_4_7_6 > 5_S_8_4_7_6 > ZINC00134779-356 $$$$ ZINC00134779 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8348 -0.1520 0.3530 C 0 0 0 0 0 0 0.1160 1.1349 -0.0898 C 0 0 0 0 0 0 1.1468 2.1804 -0.5436 C 0 0 0 0 0 0 -0.7986 1.7268 1.0086 C 0 0 0 0 0 0 -2.0086 0.8526 1.4308 C 0 0 2 0 0 0 -1.5870 -0.1223 1.6482 H 0 0 0 0 0 0 -3.0506 0.7574 0.3003 C 0 0 0 0 0 0 -2.6843 1.3183 2.7245 C 0 0 0 0 0 0 -2.6022 2.6674 3.1174 C 0 0 0 0 0 0 -3.2407 3.0032 4.3156 C 0 0 0 0 0 0 -3.9057 2.1045 5.0647 N 0 0 0 0 0 0 -3.9809 0.8297 4.6497 C 0 0 0 0 0 0 -3.4169 0.3935 3.5151 N 0 0 0 0 0 0 -3.7275 -0.9655 3.4144 C 0 0 0 0 0 0 -3.4256 -1.9179 2.4323 C 0 0 0 0 0 0 -3.8908 -3.2349 2.6344 C 0 0 0 0 0 0 -4.6353 -3.5884 3.7764 C 0 0 0 0 0 0 -4.9502 -2.6330 4.7620 C 0 0 0 0 0 0 -4.4821 -1.3406 4.5415 C 0 0 0 0 0 0 -3.2174 4.2568 4.7821 N 0 0 0 0 0 0 1.4155 0.0064 1.2626 H 0 0 0 0 0 0 0.1402 -0.9712 0.5335 H 0 0 0 0 0 0 1.5261 -0.4959 -0.4178 H 0 0 0 0 0 0 -0.4882 0.8969 -0.9655 H 0 0 0 0 0 0 1.8074 2.4741 0.2731 H 0 0 0 0 0 0 1.7726 1.7947 -1.3497 H 0 0 0 0 0 0 0.6615 3.0822 -0.9188 H 0 0 0 0 0 0 -0.1759 1.9225 1.8834 H 0 0 0 0 0 0 -1.1583 2.6985 0.6675 H 0 0 0 0 0 0 -3.4233 1.7456 0.0278 H 0 0 0 0 0 0 -2.6343 0.3046 -0.5992 H 0 0 0 0 0 0 -3.9157 0.1611 0.5873 H 0 0 0 0 0 0 -2.0802 3.4163 2.5408 H 0 0 0 0 0 0 -2.8758 -1.7086 1.5306 H 0 0 0 0 0 0 -3.6728 -3.9916 1.8917 H 0 0 0 0 0 0 -4.9743 -4.6097 3.8941 H 0 0 0 0 0 0 -5.5272 -2.9046 5.6351 H 0 0 0 0 0 0 -3.6750 4.5049 5.6487 H 0 0 0 0 0 0 -2.7462 5.0110 4.3013 H 0 0 0 0 0 0 -4.6095 -0.1613 5.2835 N 0 3 0 0 0 0 -5.0956 -0.0382 6.1614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 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 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 40 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00134779 > 5_S_8_4_7_6 > 38.3425 > 7.51851e-05 > 1 > 5_S_8_4_7_6 > 5_S_8_4_7_6 > ZINC00134779-357 $$$$ ZINC00135894 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.4388 6.0724 1.5170 C 0 0 0 0 0 0 5.2761 4.5398 1.4340 C 0 0 0 0 0 0 6.5210 3.7512 1.9361 C 0 0 2 0 0 0 6.5847 3.6800 3.0228 H 0 0 0 0 0 0 7.8328 4.2514 1.2951 C 0 0 0 0 0 0 7.6896 3.8074 -0.1718 C 0 0 0 0 0 0 6.3549 3.0316 -0.1680 C 0 0 1 0 0 0 6.3766 2.4078 1.2235 C 0 0 0 0 0 0 5.1961 4.0615 -0.0531 C 0 0 1 0 0 0 5.3896 4.8875 -0.7421 H 0 0 0 0 0 0 3.9149 3.4631 -0.4159 N 0 0 0 0 0 0 2.8898 4.1158 -0.9738 C 0 0 0 0 0 0 2.9008 5.3203 -1.2146 O 0 0 0 0 0 0 1.6621 3.2889 -1.2185 C 0 0 0 0 0 0 1.7597 1.9362 -1.6179 C 0 0 0 0 0 0 0.5948 1.1834 -1.8587 C 0 0 0 0 0 0 -0.6727 1.7790 -1.7106 C 0 0 0 0 0 0 -0.7920 3.1351 -1.3270 C 0 0 0 0 0 0 0.3861 3.8803 -1.0887 C 0 0 0 0 0 0 -2.1228 3.7604 -1.1785 N 0 3 0 0 0 0 -2.1781 4.9297 -0.8117 O 0 0 0 0 0 0 -3.1129 3.0780 -1.4239 O 0 5 0 0 0 0 6.2457 2.0260 -1.3289 C 0 0 0 0 0 0 4.0437 4.1715 2.2998 C 0 0 0 0 0 0 4.5147 6.5745 1.2268 H 0 0 0 0 0 0 5.6853 6.3933 2.5293 H 0 0 0 0 0 0 6.2104 6.4513 0.8478 H 0 0 0 0 0 0 8.0074 5.3204 1.4080 H 0 0 0 0 0 0 8.6864 3.7497 1.7537 H 0 0 0 0 0 0 8.5268 3.1671 -0.4535 H 0 0 0 0 0 0 7.6779 4.6526 -0.8614 H 0 0 0 0 0 0 7.2267 1.7420 1.3848 H 0 0 0 0 0 0 5.4654 1.8644 1.4722 H 0 0 0 0 0 0 3.7867 2.4897 -0.2001 H 0 0 0 0 0 0 2.7252 1.4707 -1.7568 H 0 0 0 0 0 0 0.6715 0.1496 -2.1648 H 0 0 0 0 0 0 -1.5602 1.1919 -1.8999 H 0 0 0 0 0 0 0.3139 4.9209 -0.8018 H 0 0 0 0 0 0 6.1806 2.5436 -2.2865 H 0 0 0 0 0 0 7.1178 1.3726 -1.3654 H 0 0 0 0 0 0 5.3702 1.3843 -1.2348 H 0 0 0 0 0 0 3.8175 3.1064 2.2916 H 0 0 0 0 0 0 4.2013 4.4554 3.3407 H 0 0 0 0 0 0 3.1488 4.6949 1.9611 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 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00135894 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > 36.1509 > 0.000120025 > 1 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > ZINC00135894-358 $$$$ ZINC00135905 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0345 -5.8391 -1.6244 C 0 0 0 0 0 0 2.2530 -4.8959 -1.5349 C 0 0 0 0 0 0 3.5831 -5.5461 -2.0165 C 0 0 2 0 0 0 3.6896 -5.5716 -3.1019 H 0 0 0 0 0 0 3.8378 -6.9201 -1.3616 C 0 0 0 0 0 0 4.1237 -6.5536 0.1059 C 0 0 0 0 0 0 4.0843 -5.0103 0.0892 C 0 0 1 0 0 0 4.6428 -4.7128 -1.2984 C 0 0 0 0 0 0 2.6011 -4.5649 -0.0463 C 0 0 1 0 0 0 1.9915 -5.1573 0.6405 H 0 0 0 0 0 0 2.4346 -3.1573 0.3030 N 0 0 0 0 0 0 1.3368 -2.6224 0.8479 C 0 0 0 0 0 0 0.3147 -3.2622 1.0839 O 0 0 0 0 0 0 1.3957 -1.1401 1.0832 C 0 0 0 0 0 0 0.2244 -0.3641 0.9534 C 0 0 0 0 0 0 0.2569 1.0257 1.1848 C 0 0 0 0 0 0 1.4602 1.6657 1.5613 C 0 0 0 0 0 0 2.6290 0.8822 1.7064 C 0 0 0 0 0 0 2.5983 -0.5080 1.4748 C 0 0 0 0 0 0 1.4952 3.1229 1.8038 N 0 3 0 0 0 0 0.4549 3.7590 1.6675 O 0 0 0 0 0 0 2.5649 3.6299 2.1272 O 0 5 0 0 0 0 4.8698 -4.3807 1.2542 C 0 0 0 0 0 0 1.9302 -3.6605 -2.4144 C 0 0 0 0 0 0 0.1190 -5.3135 -1.3489 H 0 0 0 0 0 0 0.9024 -6.2255 -2.6351 H 0 0 0 0 0 0 1.1091 -6.6893 -0.9474 H 0 0 0 0 0 0 3.0206 -7.6305 -1.4782 H 0 0 0 0 0 0 4.7179 -7.3872 -1.8063 H 0 0 0 0 0 0 5.1047 -6.9282 0.4019 H 0 0 0 0 0 0 3.3900 -6.9814 0.7906 H 0 0 0 0 0 0 5.6574 -5.0886 -1.4449 H 0 0 0 0 0 0 4.6306 -3.6540 -1.5556 H 0 0 0 0 0 0 3.1978 -2.5392 0.0885 H 0 0 0 0 0 0 -0.7060 -0.8403 0.6741 H 0 0 0 0 0 0 -0.6511 1.6017 1.0757 H 0 0 0 0 0 0 3.5564 1.3501 2.0050 H 0 0 0 0 0 0 3.5023 -1.0831 1.6147 H 0 0 0 0 0 0 4.3840 -4.5889 2.2081 H 0 0 0 0 0 0 5.8830 -4.7802 1.3056 H 0 0 0 0 0 0 4.9582 -3.2995 1.1525 H 0 0 0 0 0 0 2.7186 -2.9095 -2.4035 H 0 0 0 0 0 0 1.7825 -3.9518 -3.4546 H 0 0 0 0 0 0 1.0119 -3.1699 -2.0894 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 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 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 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00135905 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > 40.3946 > 5.23078e-05 > 1 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_R_11_2_7_10 > ZINC00135905-359 $$$$ ZINC00135906 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2883 11.2393 -3.7594 C 0 0 0 0 0 0 -2.7596 10.4773 -4.8184 C 0 0 0 0 0 0 -2.4866 9.1077 -4.6329 C 0 0 0 0 0 0 -2.7293 8.4904 -3.3860 C 0 0 0 0 0 0 -3.2784 9.2600 -2.3318 C 0 0 0 0 0 0 -3.5513 10.6298 -2.5180 C 0 0 0 0 0 0 -2.4404 7.0265 -3.2118 C 0 0 0 0 0 0 -2.5544 6.2525 -4.1597 O 0 0 0 0 0 0 -1.9854 6.6969 -1.9912 N 0 0 0 0 0 0 -1.6550 5.4749 -1.4849 C 0 0 0 0 0 0 -1.1725 5.2327 -0.2150 C 0 0 0 0 0 0 -0.9092 3.8491 0.0638 C 0 0 0 0 0 0 -1.1971 3.0464 -1.0087 C 0 0 0 0 0 0 -1.7860 3.9600 -2.3641 S 0 0 0 0 0 0 -1.0363 1.5627 -1.0590 C 0 0 0 0 0 0 -0.1455 1.0496 0.0854 C 0 0 0 0 0 0 -0.4926 1.7361 1.4206 C 0 0 0 0 0 0 -0.3556 3.2721 1.3467 C 0 0 0 0 0 0 -0.9226 6.2062 0.7971 C 0 0 0 0 0 0 -0.7314 7.0109 1.6062 N 0 0 0 0 0 0 -3.5004 12.2890 -3.9029 H 0 0 0 0 0 0 -2.5666 10.9408 -5.7752 H 0 0 0 0 0 0 -2.0874 8.5251 -5.4521 H 0 0 0 0 0 0 -3.5092 8.8086 -1.3777 H 0 0 0 0 0 0 -3.9700 11.2130 -1.7103 H 0 0 0 0 0 0 -1.8811 7.4853 -1.3723 H 0 0 0 0 0 0 -0.6226 1.2588 -2.0215 H 0 0 0 0 0 0 -2.0216 1.1004 -0.9884 H 0 0 0 0 0 0 -0.2283 -0.0345 0.1706 H 0 0 0 0 0 0 0.8980 1.2608 -0.1527 H 0 0 0 0 0 0 -1.5237 1.4861 1.6745 H 0 0 0 0 0 0 0.1240 1.3429 2.2296 H 0 0 0 0 0 0 0.7001 3.5343 1.4279 H 0 0 0 0 0 0 -0.8428 3.7137 2.2171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 M END > ZINC00135906 > 20.5478 > 8.71612e-05 > 1 > ZINC00135906-360 $$$$ ZINC00136675 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1528 1.7541 -0.1054 C 0 0 0 0 0 0 -0.8077 1.7185 1.2597 C 0 0 0 0 0 0 -2.1891 1.4657 1.3772 C 0 0 0 0 0 0 -2.7913 1.4174 2.6486 C 0 0 0 0 0 0 -2.0166 1.6291 3.8059 C 0 0 0 0 0 0 -0.6317 1.9002 3.6983 C 0 0 0 0 0 0 -0.0334 1.9276 2.4196 C 0 0 0 0 0 0 0.2150 2.1182 4.9196 C 0 0 0 0 0 0 1.3910 1.7569 4.9506 O 0 0 0 0 0 0 -0.3894 2.7847 5.9142 N 0 0 0 0 0 0 0.2017 3.1003 7.0940 N 0 0 0 0 0 0 -0.4585 3.7367 7.9991 C 0 0 0 0 0 0 -1.9089 4.1595 7.8629 C 0 0 0 0 0 0 -2.0388 5.6245 8.2827 C 0 0 0 0 0 0 -2.7222 6.4129 7.6342 O 0 0 0 0 0 0 -1.3359 6.0512 9.5760 C 0 0 0 0 0 0 0.1436 5.5858 9.6377 C 0 0 0 0 0 0 0.2491 4.0740 9.2919 C 0 0 0 0 0 0 0.6684 5.8077 11.0695 C 0 0 0 0 0 0 1.0192 6.4247 8.6765 C 0 0 0 0 0 0 0.2144 0.7627 -0.3714 H 0 0 0 0 0 0 0.6901 2.4459 -0.1139 H 0 0 0 0 0 0 -0.8599 2.0765 -0.8702 H 0 0 0 0 0 0 -2.7895 1.2981 0.4945 H 0 0 0 0 0 0 -3.8480 1.2094 2.7345 H 0 0 0 0 0 0 -2.4939 1.5649 4.7726 H 0 0 0 0 0 0 1.0293 2.1118 2.3356 H 0 0 0 0 0 0 -1.3357 3.0993 5.7787 H 0 0 0 0 0 0 -2.2917 4.0513 6.8499 H 0 0 0 0 0 0 -2.5368 3.5554 8.5169 H 0 0 0 0 0 0 -1.8989 5.6275 10.4076 H 0 0 0 0 0 0 -1.4019 7.1352 9.6752 H 0 0 0 0 0 0 -0.1975 3.4809 10.0911 H 0 0 0 0 0 0 1.2966 3.7683 9.2475 H 0 0 0 0 0 0 1.7092 5.4951 11.1657 H 0 0 0 0 0 0 0.6169 6.8594 11.3550 H 0 0 0 0 0 0 0.0907 5.2435 11.8029 H 0 0 0 0 0 0 0.7103 6.3282 7.6349 H 0 0 0 0 0 0 0.9772 7.4861 8.9247 H 0 0 0 0 0 0 2.0660 6.1218 8.7268 H 0 0 0 0 0 0 1 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 18 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 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00136675 > 22.0454 > 7.36595e-05 > 1 > ZINC00136675-361 $$$$ ZINC00136818 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.2601 1.4824 8.3797 C 0 0 0 0 0 0 -5.8835 1.8493 8.8519 C 0 0 0 0 0 0 -5.5833 2.1425 10.2185 C 0 0 0 0 0 0 -4.2672 2.4532 10.4318 C 0 0 0 0 0 0 -3.3503 2.3955 8.9555 S 0 0 0 0 0 0 -4.7728 1.9444 8.0416 C 0 0 0 0 0 0 -4.6803 1.7231 6.6156 C 0 0 0 0 0 0 -3.5867 1.8396 5.9518 N 0 0 0 0 0 0 -3.6516 1.6009 4.6186 N 0 0 0 0 0 0 -2.6245 1.6752 3.7639 C 0 0 0 0 0 0 -1.4718 1.9750 4.0813 O 0 0 0 0 0 0 -3.0285 1.3481 2.3480 C 0 0 0 0 0 0 -2.0944 1.3193 1.2624 C 0 0 0 0 0 0 -2.8561 1.0107 0.1778 C 0 0 0 0 0 0 -4.1489 0.8482 0.6130 N 0 0 0 0 0 0 -4.9406 0.6070 0.0309 H 0 0 0 0 0 0 -4.2683 1.0548 1.9415 N 0 0 0 0 0 0 -2.3742 0.8553 -1.2234 C 0 0 0 0 0 0 -0.9387 1.4083 -1.3692 C 0 0 0 0 0 0 -0.0361 1.0672 -0.1572 C 0 0 0 0 0 0 -0.6079 1.5664 1.1921 C 0 0 0 0 0 0 -7.2712 0.4909 7.9265 H 0 0 0 0 0 0 -7.9764 1.4718 9.2015 H 0 0 0 0 0 0 -7.6264 2.1936 7.6390 H 0 0 0 0 0 0 -6.3367 2.1160 10.9930 H 0 0 0 0 0 0 -3.7763 2.7121 11.3589 H 0 0 0 0 0 0 -5.6065 1.4445 6.1110 H 0 0 0 0 0 0 -4.5437 1.3465 4.2173 H 0 0 0 0 0 0 -3.0460 1.3573 -1.9201 H 0 0 0 0 0 0 -2.3825 -0.2037 -1.4830 H 0 0 0 0 0 0 -0.9919 2.4950 -1.4483 H 0 0 0 0 0 0 -0.4912 1.0564 -2.2990 H 0 0 0 0 0 0 0.0701 -0.0174 -0.1086 H 0 0 0 0 0 0 0.9701 1.4621 -0.3021 H 0 0 0 0 0 0 -0.0795 1.0778 2.0117 H 0 0 0 0 0 0 -0.4026 2.6321 1.2992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00136818 > 39.516 > 0.000120475 > 1 > ZINC00136818-362 $$$$ ZINC00136818 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.0046 0.8444 8.4685 C 0 0 0 0 0 0 -5.7807 1.6221 8.8554 C 0 0 0 0 0 0 -5.5156 2.0336 10.1986 C 0 0 0 0 0 0 -4.3452 2.7308 10.3332 C 0 0 0 0 0 0 -3.5270 2.9051 8.8090 S 0 0 0 0 0 0 -4.7914 2.0212 7.9827 C 0 0 0 0 0 0 -4.7061 1.7954 6.5572 C 0 0 0 0 0 0 -3.7274 2.2090 5.8345 N 0 0 0 0 0 0 -3.7725 1.9343 4.5080 N 0 0 0 0 0 0 -2.7926 2.2329 3.6404 C 0 0 0 0 0 0 -1.7094 2.7101 3.9783 O 0 0 0 0 0 0 -3.0690 1.8746 2.2291 C 0 0 0 0 0 0 -2.1439 1.5237 1.2865 C 0 0 0 0 0 0 -2.9416 1.2847 0.1354 C 0 0 0 0 0 0 -4.2404 1.4728 0.3380 N 0 0 0 0 0 0 -5.1814 2.1315 2.0597 H 0 0 0 0 0 0 -4.3115 1.8473 1.6336 N 0 0 0 0 0 0 -2.3965 0.8512 -1.1924 C 0 0 0 0 0 0 -0.8648 1.0571 -1.2395 C 0 0 0 0 0 0 -0.1493 0.6259 0.0648 C 0 0 0 0 0 0 -0.6446 1.3911 1.3135 C 0 0 0 0 0 0 -6.7394 -0.1171 8.0281 H 0 0 0 0 0 0 -7.6395 0.6413 9.3312 H 0 0 0 0 0 0 -7.6080 1.3911 7.7436 H 0 0 0 0 0 0 -6.1865 1.8060 11.0149 H 0 0 0 0 0 0 -3.9098 3.1526 11.2278 H 0 0 0 0 0 0 -5.5317 1.2415 6.1084 H 0 0 0 0 0 0 -4.5835 1.4367 4.1816 H 0 0 0 0 0 0 -2.8773 1.3977 -2.0040 H 0 0 0 0 0 0 -2.6287 -0.2026 -1.3465 H 0 0 0 0 0 0 -0.6625 2.1169 -1.3997 H 0 0 0 0 0 0 -0.4467 0.5337 -2.0994 H 0 0 0 0 0 0 -0.3267 -0.4402 0.2137 H 0 0 0 0 0 0 0.9307 0.7411 -0.0339 H 0 0 0 0 0 0 -0.3018 0.8864 2.2175 H 0 0 0 0 0 0 -0.1858 2.3804 1.3334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00136818 > 28.3137 > 9.20247e-05 > 1 > ZINC00136818-363 $$$$ ZINC00137051 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.7828 2.4958 5.3667 C 0 0 0 0 0 0 -2.5594 3.0313 4.7745 N 0 0 0 0 0 0 -1.9835 4.1614 5.4990 C 0 0 0 0 0 0 -2.0089 2.5235 3.6398 C 0 0 0 0 0 0 -2.4010 1.2572 3.1433 C 0 0 0 0 0 0 -1.8303 0.7300 1.9689 C 0 0 0 0 0 0 -0.8568 1.4611 1.2613 C 0 0 0 0 0 0 -0.4585 2.7235 1.7430 C 0 0 0 0 0 0 -1.0279 3.2470 2.9199 C 0 0 0 0 0 0 -0.2370 0.8982 -0.0068 C 0 0 0 0 0 0 -0.9690 1.3345 -1.2942 C 0 0 1 0 0 0 -1.2666 2.3825 -1.2528 H 0 0 0 0 0 0 -0.1471 1.1021 -2.5459 C 0 0 0 0 0 0 1.1102 1.6396 -2.8774 C 0 0 0 0 0 0 1.6808 1.2780 -4.1193 C 0 0 0 0 0 0 0.9995 0.4027 -5.0013 C 0 0 0 0 0 0 -0.2656 -0.1252 -4.6580 C 0 0 0 0 0 0 -0.8096 0.2494 -3.4185 C 0 0 0 0 0 0 -2.0264 -0.1227 -2.8525 N 0 0 0 0 0 0 -2.1807 0.4405 -1.6498 C 0 0 0 0 0 0 -3.1516 0.2627 -0.9201 O 0 0 0 0 0 0 -3.5735 1.5677 5.9000 H 0 0 0 0 0 0 -4.2374 3.1940 6.0705 H 0 0 0 0 0 0 -4.5275 2.2901 4.5964 H 0 0 0 0 0 0 -2.2124 5.0976 4.9884 H 0 0 0 0 0 0 -2.3652 4.2313 6.5183 H 0 0 0 0 0 0 -0.8994 4.0634 5.5711 H 0 0 0 0 0 0 -3.1416 0.6637 3.6560 H 0 0 0 0 0 0 -2.1559 -0.2352 1.6083 H 0 0 0 0 0 0 0.2843 3.3004 1.2124 H 0 0 0 0 0 0 -0.7042 4.2212 3.2511 H 0 0 0 0 0 0 -0.1922 -0.1901 0.0581 H 0 0 0 0 0 0 0.7997 1.2331 -0.0420 H 0 0 0 0 0 0 1.6258 2.3102 -2.2052 H 0 0 0 0 0 0 2.6462 1.6749 -4.3997 H 0 0 0 0 0 0 1.4506 0.1381 -5.9468 H 0 0 0 0 0 0 -0.7905 -0.7903 -5.3283 H 0 0 0 0 0 0 -2.6901 -0.7432 -3.2873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 20 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 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 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 M END > ZINC00137051 > 11_S_20_13_10_12 > 20.7985 > 7.20587e-05 > 1 > 11_S_20_13_10_12 > 11_S_20_13_10_12 > ZINC00137051-364 $$$$ ZINC00137178 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.7676 0.8322 -2.0429 C 0 0 0 0 0 0 7.1474 0.3414 -0.6353 C 0 0 1 0 0 0 8.1120 -0.1617 -0.7257 H 0 0 0 0 0 0 7.3356 1.5219 0.3412 C 0 0 0 0 0 0 7.7456 1.0406 1.7424 C 0 0 0 0 0 0 6.7412 0.0209 2.3007 C 0 0 0 0 0 0 6.5571 -1.1618 1.3341 C 0 0 0 0 0 0 6.1449 -0.6986 -0.0782 C 0 0 1 0 0 0 6.1587 -1.5689 -0.7388 H 0 0 0 0 0 0 4.7930 -0.1482 -0.0635 N 0 0 0 0 0 0 3.6660 -0.8446 -0.2497 C 0 0 0 0 0 0 3.6408 -2.0621 -0.4135 O 0 0 0 0 0 0 2.3967 -0.0455 -0.1671 C 0 0 0 0 0 0 1.2258 -0.6428 0.3462 C 0 0 0 0 0 0 0.0217 0.0861 0.4167 C 0 0 0 0 0 0 -0.0380 1.4247 -0.0352 C 0 0 0 0 0 0 1.1334 2.0152 -0.5642 C 0 0 0 0 0 0 2.3388 1.2876 -0.6349 C 0 0 0 0 0 0 -1.3000 2.1897 0.0386 N 0 3 0 0 0 0 -2.2897 1.6331 0.5033 O 0 0 0 0 0 0 -1.2985 3.3484 -0.3658 O 0 5 0 0 0 0 5.8375 1.4006 -2.0414 H 0 0 0 0 0 0 7.5449 1.4760 -2.4553 H 0 0 0 0 0 0 6.6413 -0.0070 -2.7279 H 0 0 0 0 0 0 8.0968 2.2024 -0.0427 H 0 0 0 0 0 0 6.4166 2.1047 0.4109 H 0 0 0 0 0 0 8.7379 0.5890 1.6980 H 0 0 0 0 0 0 7.8274 1.8916 2.4198 H 0 0 0 0 0 0 7.0828 -0.3442 3.2699 H 0 0 0 0 0 0 5.7811 0.5063 2.4796 H 0 0 0 0 0 0 5.8213 -1.8624 1.7322 H 0 0 0 0 0 0 7.4927 -1.7190 1.2680 H 0 0 0 0 0 0 4.7027 0.8364 0.1216 H 0 0 0 0 0 0 1.2529 -1.6688 0.6882 H 0 0 0 0 0 0 -0.8623 -0.3896 0.8172 H 0 0 0 0 0 0 1.1063 3.0334 -0.9258 H 0 0 0 0 0 0 3.2114 1.7591 -1.0638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 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 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 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 > ZINC00137178 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 8.11402 > 8.22401e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC00137178-365 $$$$ ZINC00137198 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.4500 -6.4959 -1.2082 C 0 0 0 0 0 0 -1.8557 -7.8220 -1.4083 C 0 0 0 0 0 0 -1.4293 -8.8457 -0.6468 N 0 0 0 0 0 0 -0.5726 -8.5743 0.3540 C 0 0 0 0 0 0 -0.1067 -7.2834 0.6364 C 0 0 0 0 0 0 -0.5501 -6.2043 -0.1595 C 0 0 0 0 0 0 -0.0882 -4.8191 0.0962 C 0 0 0 0 0 0 0.7835 -4.6486 1.0955 N 0 0 0 0 0 0 1.2369 -3.4238 1.3871 C 0 0 0 0 0 0 0.8049 -2.2931 0.6511 C 0 0 0 0 0 0 1.0873 -0.8611 0.7157 C 0 0 0 0 0 0 0.4105 -0.1857 -0.2867 C 0 0 0 0 0 0 -0.5779 -1.2046 -1.2960 S 0 0 0 0 0 0 -0.1090 -2.6234 -0.3910 C 0 0 0 0 0 0 -0.5768 -3.8629 -0.6966 N 0 0 0 0 0 0 0.4634 1.2758 -0.6158 C 0 0 0 0 0 0 1.8695 1.8741 -0.4839 C 0 0 0 0 0 0 2.2479 2.2333 0.9625 C 0 0 0 0 0 0 1.7327 1.2528 2.0315 C 0 0 0 0 0 0 2.0115 -0.2280 1.7316 C 0 0 0 0 0 0 2.1157 -3.3721 2.3907 N 0 0 0 0 0 0 -1.8263 -5.7151 -1.8525 H 0 0 0 0 0 0 -2.5430 -8.0697 -2.2037 H 0 0 0 0 0 0 -0.2480 -9.4152 0.9490 H 0 0 0 0 0 0 0.5804 -7.1252 1.4541 H 0 0 0 0 0 0 0.1325 1.4151 -1.6458 H 0 0 0 0 0 0 -0.2511 1.8278 -0.0042 H 0 0 0 0 0 0 2.5994 1.1849 -0.9115 H 0 0 0 0 0 0 1.9333 2.7821 -1.0847 H 0 0 0 0 0 0 1.8597 3.2252 1.1975 H 0 0 0 0 0 0 3.3332 2.3168 1.0309 H 0 0 0 0 0 0 0.6661 1.3967 2.2095 H 0 0 0 0 0 0 2.2174 1.5135 2.9733 H 0 0 0 0 0 0 1.9120 -0.7542 2.6803 H 0 0 0 0 0 0 3.0515 -0.3527 1.4271 H 0 0 0 0 0 0 2.6612 -2.5378 2.5329 H 0 0 0 0 0 0 2.4890 -4.2370 2.7483 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 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 15 2 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 14 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 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 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 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00137198 > -92.0343 > 8.47197e-05 > 1 > ZINC00137198-366 $$$$ ZINC00138773 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.4970 7.9360 3.4701 C 0 0 0 0 0 0 -0.2938 8.0140 2.1564 C 0 0 0 0 0 0 0.5418 8.4845 1.0314 N 0 3 0 0 0 0 0.5921 9.7873 0.6698 C 0 0 0 0 0 0 1.6833 10.0209 -0.6715 S 0 0 0 0 0 0 2.0631 8.3298 -0.7011 C 0 0 0 0 0 0 1.3731 7.6528 0.2717 C 0 0 0 0 0 0 1.5095 6.1898 0.4087 C 0 0 0 0 0 0 2.6512 5.6228 0.8692 C 0 0 0 0 0 0 2.8422 4.2667 0.9812 O 0 0 0 0 0 0 1.8494 3.3950 0.6013 C 0 0 0 0 0 0 2.0752 2.0101 0.7290 C 0 0 0 0 0 0 1.0820 1.0875 0.3483 C 0 0 0 0 0 0 -0.1468 1.5478 -0.1644 C 0 0 0 0 0 0 -0.3788 2.9315 -0.2943 C 0 0 0 0 0 0 0.6185 3.8562 0.0884 C 0 0 0 0 0 0 0.4046 5.3125 -0.0336 C 0 0 0 0 0 0 -0.6397 5.7981 -0.4713 O 0 0 0 0 0 0 1.3230 -0.2473 0.4807 O 0 0 0 0 0 0 3.8738 6.3905 1.3395 C 0 0 0 0 0 0 -0.1793 10.8907 1.3281 C 0 0 0 0 0 0 1.3318 7.2379 3.3961 H 0 0 0 0 0 0 0.8973 8.9081 3.7598 H 0 0 0 0 0 0 -0.1421 7.5910 4.2843 H 0 0 0 0 0 0 -1.1613 8.6643 2.2682 H 0 0 0 0 0 0 -0.7030 7.0356 1.9083 H 0 0 0 0 0 0 2.7575 7.9450 -1.4370 H 0 0 0 0 0 0 3.0160 1.6507 1.1211 H 0 0 0 0 0 0 -0.9171 0.8499 -0.4605 H 0 0 0 0 0 0 -1.3244 3.2778 -0.6887 H 0 0 0 0 0 0 0.6143 -0.8086 0.2035 H 0 0 0 0 0 0 4.5572 5.7272 1.8726 H 0 0 0 0 0 0 4.4161 6.8118 0.4930 H 0 0 0 0 0 0 3.5996 7.1958 2.0212 H 0 0 0 0 0 0 0.1504 11.8456 0.9171 H 0 0 0 0 0 0 -1.2418 10.7537 1.1230 H 0 0 0 0 0 0 0.0087 10.8734 2.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 3 1 M END > ZINC00138773 > 33.2274 > 6.22645e-05 > 1 > ZINC00138773-367 $$$$ ZINC00138785 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0237 -2.7010 -2.2880 C 0 0 0 0 0 0 0.8218 -2.9757 -1.0478 C 0 0 0 0 0 0 1.2628 -2.0779 -0.0361 C 0 0 0 0 0 0 1.9650 -2.8533 0.8487 C 0 0 0 0 0 0 1.9506 -4.1408 0.4047 O 0 0 0 0 0 0 1.2286 -4.2082 -0.7934 N 0 0 0 0 0 0 2.6693 -2.5736 2.1029 C 0 0 0 0 0 0 2.1829 -1.5672 2.9665 C 0 0 0 0 0 0 2.8342 -1.2626 4.1769 C 0 0 0 0 0 0 3.9984 -1.9705 4.5575 C 0 0 0 0 0 0 4.4802 -2.9818 3.7045 C 0 0 0 0 0 0 3.8291 -3.2920 2.4941 C 0 0 0 0 0 0 4.3587 -4.2897 1.7220 O 0 0 0 0 0 0 4.7023 -1.7398 5.7194 O 0 0 0 0 0 0 4.2341 -0.7272 6.5980 C 0 0 0 0 0 0 1.0259 -0.6254 0.0067 C 0 0 0 0 0 0 -0.2810 -0.1045 -0.1166 C 0 0 0 0 0 0 -0.5099 1.2844 -0.0735 C 0 0 0 0 0 0 0.5699 2.1712 0.0927 C 0 0 0 0 0 0 1.8770 1.6650 0.2151 C 0 0 0 0 0 0 2.1013 0.2756 0.1710 C 0 0 0 0 0 0 0.2472 -3.4248 -3.0721 H 0 0 0 0 0 0 -1.0447 -2.7523 -2.0812 H 0 0 0 0 0 0 0.2423 -1.7092 -2.6832 H 0 0 0 0 0 0 1.2935 -1.0155 2.6998 H 0 0 0 0 0 0 2.4191 -0.4810 4.7945 H 0 0 0 0 0 0 5.3662 -3.5316 3.9867 H 0 0 0 0 0 0 3.7925 -4.5599 1.0094 H 0 0 0 0 0 0 4.2361 0.2512 6.1157 H 0 0 0 0 0 0 3.2306 -0.9493 6.9634 H 0 0 0 0 0 0 4.8942 -0.6690 7.4634 H 0 0 0 0 0 0 -1.1213 -0.7729 -0.2366 H 0 0 0 0 0 0 -1.5152 1.6693 -0.1662 H 0 0 0 0 0 0 0.3962 3.2373 0.1258 H 0 0 0 0 0 0 2.7097 2.3418 0.3415 H 0 0 0 0 0 0 3.1113 -0.0981 0.2641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00138785 > 23.0857 > 9.09423e-05 > 1 > ZINC00138785-368 $$$$ ZINC00138880 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2449 1.0767 -0.2209 C 0 0 0 0 0 0 -0.8543 1.5413 1.0960 C 0 0 0 0 0 0 -2.2439 1.7784 1.1805 C 0 0 0 0 0 0 -2.8105 2.2128 2.3881 C 0 0 0 0 0 0 -2.0015 2.4076 3.5208 C 0 0 0 0 0 0 -0.6053 2.1674 3.4722 C 0 0 0 0 0 0 -0.0371 1.7252 2.2409 C 0 0 0 0 0 0 1.3023 1.4613 2.1272 O 0 0 0 0 0 0 0.2347 2.3750 4.7011 C 0 0 0 0 0 0 1.4471 2.1446 4.7239 O 0 0 0 0 0 0 -0.4682 2.8938 5.9684 C 0 0 0 0 0 0 0.4531 3.1280 7.1567 C 0 0 0 0 0 0 0.7432 2.0774 8.0505 C 0 0 0 0 0 0 1.5980 2.3021 9.1457 C 0 0 0 0 0 0 2.1527 3.5761 9.3772 C 0 0 0 0 0 0 1.8584 4.6383 8.4825 C 0 0 0 0 0 0 1.0183 4.4015 7.3764 C 0 0 0 0 0 0 2.4039 5.8920 8.6026 O 0 0 0 0 0 0 2.1133 6.5744 9.8102 C 0 0 0 0 0 0 3.0026 6.0875 10.9548 C 0 0 0 0 0 0 2.6412 4.6732 11.4101 C 0 0 0 0 0 0 3.0104 3.7080 10.4405 O 0 0 0 0 0 0 -3.0618 1.5862 0.1058 O 0 0 0 0 0 0 -0.3484 -0.0038 -0.3180 H 0 0 0 0 0 0 0.8152 1.3207 -0.2896 H 0 0 0 0 0 0 -0.7276 1.5546 -1.0724 H 0 0 0 0 0 0 -3.8744 2.3944 2.4447 H 0 0 0 0 0 0 -2.4915 2.7403 4.4224 H 0 0 0 0 0 0 1.7671 1.6064 2.9479 H 0 0 0 0 0 0 -0.9727 3.8300 5.7302 H 0 0 0 0 0 0 -1.2363 2.1778 6.2600 H 0 0 0 0 0 0 0.3294 1.0919 7.8930 H 0 0 0 0 0 0 1.8372 1.4896 9.8155 H 0 0 0 0 0 0 0.8177 5.2117 6.6910 H 0 0 0 0 0 0 1.0555 6.4834 10.0640 H 0 0 0 0 0 0 2.2983 7.6348 9.6377 H 0 0 0 0 0 0 2.8846 6.7658 11.7999 H 0 0 0 0 0 0 4.0525 6.1344 10.6643 H 0 0 0 0 0 0 1.5801 4.5942 11.6539 H 0 0 0 0 0 0 3.1855 4.4402 12.3254 H 0 0 0 0 0 0 -2.6012 1.2507 -0.6471 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 4 2 0 0 0 3 23 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 9 1 0 0 0 7 8 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 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 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 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00138880 > 36.2671 > 0.000128802 > 1 > ZINC00138880-369 $$$$ ZINC00138891 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.8041 0.0583 2.1159 C 0 0 0 0 0 0 2.5402 0.5180 0.6778 C 0 0 0 0 0 0 1.3180 1.4157 0.5808 C 0 0 0 0 0 0 0.0591 0.8340 0.3304 C 0 0 0 0 0 0 -1.1081 1.6192 0.2209 C 0 0 0 0 0 0 -0.9934 3.0214 0.3979 C 0 0 0 0 0 0 0.2630 3.6058 0.6512 C 0 0 0 0 0 0 1.4336 2.8139 0.7458 C 0 0 0 0 0 0 2.6889 3.3286 0.9970 O 0 0 0 0 0 0 2.8171 4.7297 1.1894 C 0 0 0 0 0 0 -2.0779 3.8525 0.3234 O 0 0 0 0 0 0 -2.3915 0.9691 -0.0546 C 0 0 0 0 0 0 -2.7626 -0.1218 -0.7963 C 0 0 0 0 0 0 -4.1669 -0.2295 -0.6118 C 0 0 0 0 0 0 -4.6225 0.7358 0.1690 N 0 0 0 0 0 0 -3.5036 1.4976 0.5299 O 0 0 0 0 0 0 -1.9333 -1.0062 -1.6328 C 0 0 0 0 0 0 -0.9470 -0.4784 -2.4965 C 0 0 0 0 0 0 -0.1562 -1.3276 -3.2939 C 0 0 0 0 0 0 -0.3467 -2.7205 -3.2423 C 0 0 0 0 0 0 -1.3305 -3.2593 -2.3930 C 0 0 0 0 0 0 -2.1187 -2.4062 -1.5964 C 0 0 0 0 0 0 1.9566 -0.5007 2.5133 H 0 0 0 0 0 0 3.6826 -0.5850 2.1648 H 0 0 0 0 0 0 2.9794 0.9121 2.7714 H 0 0 0 0 0 0 2.4007 -0.3500 0.0322 H 0 0 0 0 0 0 3.4135 1.0417 0.2870 H 0 0 0 0 0 0 -0.0113 -0.2382 0.2186 H 0 0 0 0 0 0 0.2987 4.6771 0.7730 H 0 0 0 0 0 0 2.5114 5.2838 0.3009 H 0 0 0 0 0 0 2.2349 5.0695 2.0471 H 0 0 0 0 0 0 3.8617 4.9714 1.3845 H 0 0 0 0 0 0 -2.9092 3.3940 0.3220 H 0 0 0 0 0 0 -4.8575 -0.9509 -1.0236 H 0 0 0 0 0 0 -0.7895 0.5894 -2.5539 H 0 0 0 0 0 0 0.5954 -0.9083 -3.9471 H 0 0 0 0 0 0 0.2589 -3.3737 -3.8542 H 0 0 0 0 0 0 -1.4804 -4.3285 -2.3511 H 0 0 0 0 0 0 -2.8645 -2.8396 -0.9458 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 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 12 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 33 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 34 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00138891 > 26.4364 > 8.12881e-05 > 1 > ZINC00138891-370 $$$$ ZINC00139529 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.2683 1.8495 0.1990 C 0 0 0 0 0 0 -0.0871 1.1440 -0.0991 C 0 0 0 0 0 0 1.1163 1.8440 -0.3083 C 0 0 0 0 0 0 1.1268 3.2481 -0.2163 C 0 0 0 0 0 0 -0.0552 3.9851 0.0855 C 0 0 0 0 0 0 -1.2463 3.2556 0.2879 C 0 0 0 0 0 0 0.0862 5.3675 0.1434 N 0 0 0 0 0 0 1.3697 5.7064 -0.0826 C 0 0 0 0 0 0 2.4746 4.3579 -0.4340 S 0 0 0 0 0 0 1.7205 7.0965 -0.0838 N 0 0 0 0 0 0 2.9828 7.5882 0.0403 C 0 0 0 0 0 0 3.9547 6.8744 0.2851 O 0 0 0 0 0 0 3.2358 9.1110 -0.0933 C 0 0 0 0 0 0 4.5529 9.4054 -0.8502 C 0 0 0 0 0 0 4.8134 10.9174 -0.9628 C 0 0 0 0 0 0 4.8335 11.5792 0.4240 C 0 0 0 0 0 0 3.5375 11.2895 1.1976 C 0 0 0 0 0 0 3.2744 9.7769 1.2994 C 0 0 0 0 0 0 0.6347 7.9788 -0.1630 N 0 0 0 0 0 0 -2.1927 1.3123 0.3601 H 0 0 0 0 0 0 -0.1053 0.0640 -0.1664 H 0 0 0 0 0 0 2.0298 1.3143 -0.5372 H 0 0 0 0 0 0 -2.1514 3.7963 0.5168 H 0 0 0 0 0 0 2.4425 9.5732 -0.6793 H 0 0 0 0 0 0 5.3948 8.9366 -0.3372 H 0 0 0 0 0 0 4.5189 8.9613 -1.8459 H 0 0 0 0 0 0 4.0417 11.3795 -1.5800 H 0 0 0 0 0 0 5.7617 11.0937 -1.4720 H 0 0 0 0 0 0 4.9747 12.6559 0.3220 H 0 0 0 0 0 0 5.6883 11.2093 0.9925 H 0 0 0 0 0 0 2.6969 11.7747 0.6997 H 0 0 0 0 0 0 3.5960 11.7242 2.1962 H 0 0 0 0 0 0 2.3318 9.6049 1.8212 H 0 0 0 0 0 0 4.0504 9.3111 1.9097 H 0 0 0 0 0 0 0.4529 8.1808 -1.1431 H 0 0 0 0 0 0 -0.1759 7.4726 0.1958 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00139529 > 19.237 > 8.6357e-05 > 1 > ZINC00139529-371 $$$$ ZINC00140314 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1723 -0.3070 0.5515 C 0 0 0 0 0 0 -5.5650 0.6398 1.5342 C 0 0 0 0 0 0 -4.3091 1.1951 1.5465 C 0 0 0 0 0 0 -4.2366 2.0294 2.7166 C 0 0 0 0 0 0 -3.2380 2.8493 3.2930 C 0 0 0 0 0 0 -3.4785 3.5652 4.4845 C 0 0 0 0 0 0 -4.7283 3.4756 5.1275 C 0 0 0 0 0 0 -5.7409 2.6668 4.5786 C 0 0 0 0 0 0 -5.4896 1.9570 3.3911 C 0 0 0 0 0 0 -6.2658 1.1029 2.6358 N 0 0 0 0 0 0 -7.2164 0.8384 2.8425 H 0 0 0 0 0 0 -3.2263 0.9647 0.5391 C 0 0 0 0 0 0 -2.3288 -0.2181 0.9347 C 0 0 0 0 0 0 -1.2893 -0.4619 -0.0652 N 0 0 0 0 0 0 -1.4979 -1.2254 -1.1997 C 0 0 0 0 0 0 -2.5398 -1.7550 -1.5801 O 0 0 0 0 0 0 -0.3192 -1.2941 -1.8279 O 0 0 0 0 0 0 0.7129 -0.5047 -1.2482 C 0 0 0 0 0 0 0.1052 -0.1311 0.1454 C 0 0 1 0 0 0 0.3134 1.3298 0.5941 C 0 0 0 0 0 0 0.6555 -0.9460 1.1658 O 0 0 0 0 0 0 0.9035 0.6983 -2.1962 C 0 0 0 0 0 0 2.0116 -1.3350 -1.1929 C 0 0 0 0 0 0 -5.4297 -1.0164 0.1840 H 0 0 0 0 0 0 -6.9842 -0.8810 0.9981 H 0 0 0 0 0 0 -6.5701 0.2323 -0.3083 H 0 0 0 0 0 0 -2.2770 2.9230 2.8081 H 0 0 0 0 0 0 -2.7001 4.1856 4.9069 H 0 0 0 0 0 0 -4.9081 4.0262 6.0405 H 0 0 0 0 0 0 -6.7000 2.5932 5.0675 H 0 0 0 0 0 0 -2.6255 1.8682 0.4333 H 0 0 0 0 0 0 -3.6664 0.7853 -0.4428 H 0 0 0 0 0 0 -2.9342 -1.1190 1.0514 H 0 0 0 0 0 0 -1.8741 -0.0335 1.9087 H 0 0 0 0 0 0 1.3749 1.5752 0.6382 H 0 0 0 0 0 0 -0.1664 2.0399 -0.0790 H 0 0 0 0 0 0 -0.0961 1.5062 1.5889 H 0 0 0 0 0 0 0.0423 -1.6363 1.3696 H 0 0 0 0 0 0 1.6821 1.3706 -1.8354 H 0 0 0 0 0 0 1.1974 0.3680 -3.1929 H 0 0 0 0 0 0 -0.0147 1.2756 -2.3080 H 0 0 0 0 0 0 1.8663 -2.2794 -0.6680 H 0 0 0 0 0 0 2.3695 -1.5783 -2.1932 H 0 0 0 0 0 0 2.8019 -0.7879 -0.6783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 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 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 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 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00140314 > 19_S_21_14_18_20 > -2.93137 > 8.57418e-05 > 1 > 19_S_21_14_18_20 > 19_S_21_14_18_20 > ZINC00140314-372 $$$$ ZINC00140318 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8081 -1.9268 1.2753 C 0 0 0 0 0 0 -4.6914 -0.7304 1.4144 C 0 0 0 0 0 0 -4.3511 0.5964 1.5130 C 0 0 0 0 0 0 -5.5825 1.3330 1.6199 C 0 0 0 0 0 0 -5.9146 2.7031 1.7388 C 0 0 0 0 0 0 -7.2581 3.1242 1.8260 C 0 0 0 0 0 0 -8.3024 2.1797 1.7959 C 0 0 0 0 0 0 -8.0030 0.8096 1.6769 C 0 0 0 0 0 0 -6.6603 0.4015 1.5898 C 0 0 0 0 0 0 -6.0714 -0.8396 1.4658 N 0 0 0 0 0 0 -6.5626 -1.7185 1.4162 H 0 0 0 0 0 0 -2.9648 1.1610 1.5008 C 0 0 0 0 0 0 -2.5085 1.5080 0.0752 C 0 0 0 0 0 0 -1.1427 2.0315 0.0607 N 0 0 0 0 0 0 -0.0235 1.2190 0.0338 C 0 0 0 0 0 0 0.0274 -0.0085 0.0733 O 0 0 0 0 0 0 1.0316 2.0361 -0.0543 O 0 0 0 0 0 0 0.7215 3.4223 0.0282 C 0 0 0 0 0 0 -0.8326 3.4290 -0.1618 C 0 0 2 0 0 0 -1.6151 4.3728 0.7740 C 0 0 0 0 0 0 -1.1731 3.8039 -1.4853 O 0 0 0 0 0 0 1.1877 3.8738 1.4286 C 0 0 0 0 0 0 1.5150 4.1816 -1.0548 C 0 0 0 0 0 0 -3.4427 -2.2516 2.2497 H 0 0 0 0 0 0 -4.3354 -2.7620 0.8143 H 0 0 0 0 0 0 -2.9407 -1.7005 0.6539 H 0 0 0 0 0 0 -5.1213 3.4340 1.7614 H 0 0 0 0 0 0 -7.4881 4.1769 1.9161 H 0 0 0 0 0 0 -9.3306 2.5072 1.8631 H 0 0 0 0 0 0 -8.7990 0.0815 1.6520 H 0 0 0 0 0 0 -2.2713 0.4489 1.9502 H 0 0 0 0 0 0 -2.9254 2.0499 2.1306 H 0 0 0 0 0 0 -3.1910 2.2328 -0.3702 H 0 0 0 0 0 0 -2.5600 0.6192 -0.5564 H 0 0 0 0 0 0 -1.2796 5.4035 0.6554 H 0 0 0 0 0 0 -2.6833 4.3582 0.5566 H 0 0 0 0 0 0 -1.4993 4.1019 1.8231 H 0 0 0 0 0 0 -1.3723 3.0244 -1.9821 H 0 0 0 0 0 0 2.2601 3.7203 1.5520 H 0 0 0 0 0 0 0.9915 4.9337 1.5913 H 0 0 0 0 0 0 0.6907 3.3138 2.2213 H 0 0 0 0 0 0 1.3343 3.7738 -2.0496 H 0 0 0 0 0 0 1.2378 5.2358 -1.0733 H 0 0 0 0 0 0 2.5883 4.1206 -0.8756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 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 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 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 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00140318 > 19_R_21_14_18_20 > -2.93137 > 7.93285e-05 > 1 > 19_R_21_14_18_20 > 19_R_21_14_18_20 > ZINC00140318-373 $$$$ ZINC00143973 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8626 8.4800 4.8689 C 0 0 0 0 0 0 0.4017 7.1301 4.3491 C 0 0 0 0 0 0 -0.7962 7.0508 3.6041 C 0 0 0 0 0 0 -1.2480 5.8133 3.1077 C 0 0 0 0 0 0 -0.4912 4.6552 3.3693 C 0 0 0 0 0 0 0.7101 4.7153 4.1028 C 0 0 0 0 0 0 1.1597 5.9581 4.5982 C 0 0 0 0 0 0 2.4543 6.0171 5.3892 C 0 0 0 0 0 0 -0.9574 3.3577 2.8545 C 0 0 0 0 0 0 -2.2489 2.7311 3.2231 C 0 0 0 0 0 0 -3.1255 3.3156 4.1671 C 0 0 0 0 0 0 -4.3456 2.6901 4.4898 C 0 0 0 0 0 0 -4.6982 1.4729 3.8777 C 0 0 0 0 0 0 -3.8261 0.8765 2.9471 C 0 0 0 0 0 0 -2.6002 1.4985 2.6209 C 0 0 0 0 0 0 -1.6506 0.8609 1.6448 C 0 0 0 0 0 0 -1.9398 -0.1888 1.0689 O 0 0 0 0 0 0 -0.4809 1.5285 1.4582 N 0 0 0 0 0 0 -0.1595 2.7465 2.0368 N 0 0 0 0 0 0 0.5460 0.9895 0.5625 C 0 0 0 0 0 0 0.2102 1.2652 -0.9122 C 0 0 0 0 0 0 1.2805 0.8461 -1.7359 O 0 0 0 0 0 0 1.8383 8.7353 4.4549 H 0 0 0 0 0 0 0.1662 9.2727 4.5945 H 0 0 0 0 0 0 0.9395 8.4650 5.9562 H 0 0 0 0 0 0 -1.3750 7.9413 3.4056 H 0 0 0 0 0 0 -2.1615 5.7592 2.5328 H 0 0 0 0 0 0 1.2790 3.8136 4.2813 H 0 0 0 0 0 0 3.1744 6.6694 4.8949 H 0 0 0 0 0 0 2.2717 6.3984 6.3940 H 0 0 0 0 0 0 2.9088 5.0306 5.4840 H 0 0 0 0 0 0 -2.8708 4.2442 4.6568 H 0 0 0 0 0 0 -5.0105 3.1437 5.2107 H 0 0 0 0 0 0 -5.6336 0.9919 4.1260 H 0 0 0 0 0 0 -4.0945 -0.0638 2.4853 H 0 0 0 0 0 0 0.6620 -0.0838 0.7258 H 0 0 0 0 0 0 1.5143 1.4303 0.8057 H 0 0 0 0 0 0 -0.6994 0.7399 -1.2074 H 0 0 0 0 0 0 0.0372 2.3312 -1.0677 H 0 0 0 0 0 0 1.0412 0.9839 -2.6406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 19 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 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 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 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00143973 > 39.2989 > 0.000174354 > 1 > ZINC00143973-374 $$$$ ZINC00144143 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.7229 1.5380 1.3673 C 0 0 0 0 0 0 1.2534 1.3680 0.9539 C 0 0 1 0 0 0 1.1410 0.3459 0.5910 H 0 0 0 0 0 0 0.3106 1.5519 2.1560 C 0 0 0 0 0 0 -1.1665 1.3918 1.7500 C 0 0 2 0 0 0 -1.3279 0.3684 1.4057 H 0 0 0 0 0 0 -1.5274 2.3605 0.6048 C 0 0 0 0 0 0 -0.6029 2.2317 -0.6313 C 0 0 0 0 0 0 0.8761 2.3391 -0.1842 C 0 0 0 0 0 0 -0.8597 0.9051 -1.3791 C 0 0 0 0 0 0 -0.9111 3.3849 -1.6058 C 0 0 0 0 0 0 -2.0366 1.6387 2.8948 N 0 0 0 0 0 0 -2.4111 0.7203 3.7972 C 0 0 0 0 0 0 -2.0295 -0.4503 3.7609 O 0 0 0 0 0 0 -3.3024 1.2356 4.9020 C 0 0 0 0 0 0 -4.3523 2.1251 4.5658 C 0 0 0 0 0 0 -5.2206 2.6314 5.5509 C 0 0 0 0 0 0 -5.0541 2.2490 6.8926 C 0 0 0 0 0 0 -4.0268 1.3557 7.2450 C 0 0 0 0 0 0 -3.1538 0.8395 6.2647 C 0 0 0 0 0 0 -2.1982 -0.0108 6.6753 N 0 0 0 0 0 0 2.9963 0.8268 2.1477 H 0 0 0 0 0 0 3.3916 1.3688 0.5227 H 0 0 0 0 0 0 2.9173 2.5406 1.7496 H 0 0 0 0 0 0 0.5586 0.8237 2.9303 H 0 0 0 0 0 0 0.4688 2.5367 2.5981 H 0 0 0 0 0 0 -2.5659 2.2078 0.3068 H 0 0 0 0 0 0 -1.4705 3.3829 0.9821 H 0 0 0 0 0 0 1.0772 3.3582 0.1506 H 0 0 0 0 0 0 1.5333 2.1748 -1.0397 H 0 0 0 0 0 0 -1.8938 0.8355 -1.7185 H 0 0 0 0 0 0 -0.2234 0.8188 -2.2606 H 0 0 0 0 0 0 -0.6680 0.0284 -0.7619 H 0 0 0 0 0 0 -0.7481 4.3586 -1.1423 H 0 0 0 0 0 0 -0.2767 3.3379 -2.4919 H 0 0 0 0 0 0 -1.9475 3.3554 -1.9446 H 0 0 0 0 0 0 -2.3580 2.5800 3.0513 H 0 0 0 0 0 0 -4.5097 2.4165 3.5376 H 0 0 0 0 0 0 -6.0171 3.3086 5.2770 H 0 0 0 0 0 0 -5.7167 2.6350 7.6532 H 0 0 0 0 0 0 -3.9150 1.0717 8.2813 H 0 0 0 0 0 0 -1.7785 -0.5818 5.9469 H 0 0 0 0 0 0 -2.3284 -0.4966 7.5496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 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 10 1 0 0 0 8 11 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 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00144143 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 30.2908 > 0.000125428 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > ZINC00144143-375 $$$$ ZINC00145938 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.2056 5.4334 -4.2013 C 0 0 0 0 0 0 7.8774 4.7286 -4.4258 C 0 0 0 0 0 0 7.4248 4.5211 -5.7452 C 0 0 0 0 0 0 6.1990 3.8763 -5.9807 C 0 0 0 0 0 0 5.4221 3.4336 -4.8957 C 0 0 0 0 0 0 5.8680 3.6298 -3.5679 C 0 0 0 0 0 0 7.1064 4.2892 -3.3186 C 0 0 0 0 0 0 7.5563 4.5033 -2.0602 N 0 0 0 0 0 0 6.8169 4.0852 -1.0188 C 0 0 0 0 0 0 5.5831 3.4309 -1.1665 C 0 0 0 0 0 0 5.1004 3.1888 -2.4609 C 0 0 0 0 0 0 3.9187 2.5492 -2.5950 N 0 0 0 0 0 0 3.6000 1.2797 -2.9180 C 0 0 0 0 0 0 4.5662 0.3899 -3.4375 C 0 0 0 0 0 0 4.2102 -0.9319 -3.7682 C 0 0 0 0 0 0 2.8873 -1.3767 -3.5820 C 0 0 0 0 0 0 1.9187 -0.4950 -3.0635 C 0 0 0 0 0 0 2.2755 0.8279 -2.7335 C 0 0 0 0 0 0 0.6331 -0.9141 -2.8781 O 0 0 0 0 0 0 7.3876 4.3634 0.3546 C 0 0 0 0 0 0 9.8855 4.7843 -3.6486 H 0 0 0 0 0 0 9.6847 5.7093 -5.1403 H 0 0 0 0 0 0 9.0538 6.3408 -3.6157 H 0 0 0 0 0 0 8.0160 4.8592 -6.5840 H 0 0 0 0 0 0 5.8528 3.7220 -6.9937 H 0 0 0 0 0 0 4.4790 2.9414 -5.0814 H 0 0 0 0 0 0 5.0306 3.1048 -0.2976 H 0 0 0 0 0 0 3.1643 3.0379 -2.1367 H 0 0 0 0 0 0 5.5864 0.7134 -3.5870 H 0 0 0 0 0 0 4.9563 -1.6041 -4.1653 H 0 0 0 0 0 0 2.6296 -2.3934 -3.8400 H 0 0 0 0 0 0 1.5187 1.4898 -2.3394 H 0 0 0 0 0 0 0.4839 -1.8121 -3.1304 H 0 0 0 0 0 0 7.0029 5.3095 0.7349 H 0 0 0 0 0 0 7.1174 3.5723 1.0540 H 0 0 0 0 0 0 8.4759 4.4253 0.3196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00145938 > -8.17733 > 0.000191086 > 1 > ZINC00145938-376 $$$$ ZINC00146196 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.0321 10.0620 1.3027 C 0 0 0 0 0 0 2.0665 9.4807 0.2493 C 0 0 0 0 0 0 2.0391 10.4181 -0.9758 C 0 0 0 0 0 0 0.6437 9.4155 0.8593 C 0 0 0 0 0 0 2.6012 8.0954 -0.2000 C 0 0 0 0 0 0 3.7235 8.0448 -0.6977 O 0 0 0 0 0 0 1.7723 7.0454 -0.0039 N 0 0 0 0 0 0 1.9041 5.7109 -0.2523 C 0 0 0 0 0 0 3.2099 4.8984 -0.9224 S 0 0 0 0 0 0 0.7385 5.1109 0.1223 N 0 0 0 0 0 0 0.4232 3.7243 0.1502 C 0 0 0 0 0 0 1.2075 2.7957 0.8705 C 0 0 0 0 0 0 0.8354 1.4395 0.9135 C 0 0 0 0 0 0 -0.3315 1.0075 0.2540 C 0 0 0 0 0 0 -1.1418 1.9286 -0.4498 C 0 0 0 0 0 0 -0.7571 3.2894 -0.4866 C 0 0 0 0 0 0 -2.3729 1.4810 -1.1309 N 0 3 0 0 0 0 -2.6529 0.2872 -1.0980 O 0 0 0 0 0 0 -3.0645 2.3275 -1.6887 O 0 5 0 0 0 0 4.0437 10.1664 0.9057 H 0 0 0 0 0 0 2.7141 11.0501 1.6361 H 0 0 0 0 0 0 3.0967 9.4218 2.1836 H 0 0 0 0 0 0 1.3797 10.0375 -1.7570 H 0 0 0 0 0 0 1.6918 11.4164 -0.7088 H 0 0 0 0 0 0 3.0311 10.5299 -1.4179 H 0 0 0 0 0 0 0.6095 8.7890 1.7520 H 0 0 0 0 0 0 0.3089 10.4086 1.1620 H 0 0 0 0 0 0 -0.0914 9.0427 0.1444 H 0 0 0 0 0 0 0.9131 7.3388 0.4220 H 0 0 0 0 0 0 -0.0440 5.7120 0.3185 H 0 0 0 0 0 0 2.1047 3.1158 1.3824 H 0 0 0 0 0 0 1.4481 0.7302 1.4514 H 0 0 0 0 0 0 -0.6065 -0.0372 0.2918 H 0 0 0 0 0 0 -1.3696 3.9985 -1.0244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00146196 > 16.4788 > 0.000103022 > 1 > ZINC00146196-377 $$$$ ZINC00146248 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.4936 1.3840 0.0190 C 0 0 0 0 0 0 2.4576 -0.0057 -0.2065 C 0 0 0 0 0 0 1.2260 -0.6754 -0.3880 C 0 0 0 0 0 0 0.0219 0.0749 -0.3428 C 0 0 0 0 0 0 0.0680 1.4645 -0.1171 C 0 0 0 0 0 0 1.2977 2.1348 0.0652 C 0 0 0 0 0 0 1.3307 3.5917 0.3012 N 0 3 0 0 0 0 0.2649 4.1977 0.3324 O 0 0 0 0 0 0 2.4235 4.1261 0.4597 O 0 5 0 0 0 0 -1.5357 -0.6591 -0.5121 Cl 0 0 0 0 0 0 1.2316 -2.1532 -0.6587 C 0 0 0 0 0 0 0.6261 -2.6386 -1.6103 O 0 0 0 0 0 0 1.9541 -2.8802 0.2056 N 0 0 0 0 0 0 2.1168 -4.3298 0.1587 C 0 0 0 0 0 0 2.2237 -4.8654 1.6021 C 0 0 0 0 0 0 2.0618 -6.3919 1.6946 C 0 0 0 0 0 0 3.3551 -7.2076 1.5213 C 0 0 0 0 0 0 4.3252 -6.7291 0.4271 C 0 0 0 0 0 0 3.6599 -6.1712 -0.8416 C 0 0 0 0 0 0 3.3278 -4.6731 -0.7326 C 0 0 0 0 0 0 3.4468 1.8778 0.1492 H 0 0 0 0 0 0 3.3869 -0.5556 -0.2601 H 0 0 0 0 0 0 -0.8586 2.0193 -0.0810 H 0 0 0 0 0 0 2.3958 -2.3866 0.9640 H 0 0 0 0 0 0 1.2210 -4.7615 -0.2944 H 0 0 0 0 0 0 3.1525 -4.5473 2.0774 H 0 0 0 0 0 0 1.4185 -4.4207 2.1894 H 0 0 0 0 0 0 1.3180 -6.7241 0.9688 H 0 0 0 0 0 0 1.6377 -6.6439 2.6675 H 0 0 0 0 0 0 3.0754 -8.2429 1.3207 H 0 0 0 0 0 0 3.8949 -7.2333 2.4690 H 0 0 0 0 0 0 4.9631 -7.5708 0.1533 H 0 0 0 0 0 0 5.0040 -5.9819 0.8402 H 0 0 0 0 0 0 2.7784 -6.7525 -1.1156 H 0 0 0 0 0 0 4.3608 -6.2924 -1.6686 H 0 0 0 0 0 0 3.1247 -4.3026 -1.7390 H 0 0 0 0 0 0 4.2109 -4.1297 -0.3939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 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 20 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00146248 > 16.9922 > 0.000110117 > 1 > ZINC00146248-378 $$$$ ZINC00147726 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.4435 1.0117 0.9076 C 0 0 0 0 0 0 -8.5986 0.6061 -0.3092 C 0 0 0 0 0 0 -8.5309 1.7294 -1.3545 C 0 0 0 0 0 0 -7.2077 0.1467 0.1062 C 0 0 0 0 0 0 -6.7965 -1.1798 -0.1438 C 0 0 0 0 0 0 -5.5113 -1.6115 0.2382 C 0 0 0 0 0 0 -4.6213 -0.7205 0.8694 C 0 0 0 0 0 0 -5.0315 0.6049 1.1269 C 0 0 0 0 0 0 -6.3170 1.0358 0.7459 C 0 0 0 0 0 0 -3.3990 -1.1494 1.2277 N 0 0 0 0 0 0 -2.2903 -0.3954 0.8468 N 0 0 0 0 0 0 -1.2513 -0.9795 0.2343 C 0 0 0 0 0 0 -1.2279 -2.1926 0.0195 O 0 0 0 0 0 0 -0.1063 -0.1240 -0.1473 C 0 0 0 0 0 0 1.1479 -0.4757 -0.5758 C 0 0 0 0 0 0 1.9807 0.6467 -0.8648 C 0 0 0 0 0 0 1.3481 1.8455 -0.6592 C 0 0 0 0 0 0 -0.2909 1.6180 -0.1081 S 0 0 0 0 0 0 -10.4564 1.2836 0.6098 H 0 0 0 0 0 0 -9.5200 0.1891 1.6195 H 0 0 0 0 0 0 -9.0135 1.8648 1.4326 H 0 0 0 0 0 0 -9.1008 -0.2403 -0.7804 H 0 0 0 0 0 0 -7.9663 1.4108 -2.2314 H 0 0 0 0 0 0 -9.5281 2.0134 -1.6913 H 0 0 0 0 0 0 -8.0495 2.6231 -0.9574 H 0 0 0 0 0 0 -7.4633 -1.8761 -0.6309 H 0 0 0 0 0 0 -5.2141 -2.6299 0.0346 H 0 0 0 0 0 0 -4.3692 1.2954 1.6264 H 0 0 0 0 0 0 -6.6171 2.0527 0.9507 H 0 0 0 0 0 0 -3.2318 -2.1373 1.0589 H 0 0 0 0 0 0 -2.3241 0.5947 1.0389 H 0 0 0 0 0 0 1.4827 -1.4972 -0.6874 H 0 0 0 0 0 0 2.9985 0.5333 -1.2105 H 0 0 0 0 0 0 1.7387 2.8436 -0.8005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 M END > ZINC00147726 > 9.23865 > 7.56338e-05 > 1 > ZINC00147726-379 $$$$ ZINC00148656 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.1492 4.3961 -0.9179 C 0 0 0 0 0 0 1.1411 3.6008 -0.1333 C 0 0 0 0 0 0 -0.0570 4.1129 0.3225 C 0 0 0 0 0 0 -1.0383 2.9708 1.1990 S 0 0 0 0 0 0 0.1630 1.7155 0.9851 C 0 0 0 0 0 0 1.2861 2.1993 0.2480 C 0 0 0 0 0 0 2.2973 1.2257 0.0436 C 0 0 0 0 0 0 2.1432 -0.0195 0.5321 N 0 0 0 0 0 0 1.0359 -0.3229 1.2022 C 0 0 0 0 0 0 -0.0020 0.4584 1.4803 N 0 0 0 0 0 0 3.4297 1.5245 -0.6218 N 0 0 0 0 0 0 4.6185 0.9281 -0.8313 C 0 0 0 0 0 0 4.7165 -0.4459 -1.1419 C 0 0 0 0 0 0 5.9729 -1.0363 -1.3764 C 0 0 0 0 0 0 7.1406 -0.2523 -1.3088 C 0 0 0 0 0 0 7.0491 1.1190 -1.0090 C 0 0 0 0 0 0 5.7923 1.7083 -0.7737 C 0 0 0 0 0 0 8.3632 -0.8102 -1.5340 O 0 0 0 0 0 0 -0.5665 5.5055 0.1361 C 0 0 0 0 0 0 2.3679 3.9219 -1.8754 H 0 0 0 0 0 0 1.8024 5.4050 -1.1407 H 0 0 0 0 0 0 3.0862 4.4971 -0.3693 H 0 0 0 0 0 0 0.9720 -1.3372 1.5678 H 0 0 0 0 0 0 3.4405 2.5109 -0.8233 H 0 0 0 0 0 0 3.8276 -1.0565 -1.2020 H 0 0 0 0 0 0 6.0236 -2.0894 -1.6077 H 0 0 0 0 0 0 7.9452 1.7197 -0.9580 H 0 0 0 0 0 0 5.7452 2.7616 -0.5417 H 0 0 0 0 0 0 8.3300 -1.7380 -1.7083 H 0 0 0 0 0 0 -0.6922 5.7343 -0.9223 H 0 0 0 0 0 0 -1.5330 5.6435 0.6219 H 0 0 0 0 0 0 0.1248 6.2325 0.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00148656 > -43.9693 > 7.0666e-05 > 1 > ZINC00148656-380 $$$$ ZINC00148883 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.6422 -6.5839 -0.9618 C 0 0 0 0 0 0 6.4883 -5.6297 -1.2744 C 0 0 0 0 0 0 5.6688 -5.5264 -0.1191 O 0 0 0 0 0 0 4.5643 -4.7052 -0.1709 C 0 0 0 0 0 0 3.7817 -4.6178 0.9975 C 0 0 0 0 0 0 2.6356 -3.8015 1.0397 C 0 0 0 0 0 0 2.2583 -3.0574 -0.0936 C 0 0 0 0 0 0 3.0291 -3.1411 -1.2696 C 0 0 0 0 0 0 4.1761 -3.9572 -1.3103 C 0 0 0 0 0 0 1.0840 -2.1947 -0.0458 C 0 0 0 0 0 0 -0.2394 -2.5748 -0.0503 C 0 0 0 0 0 0 -1.3594 -1.2415 0.0085 S 0 0 0 0 0 0 -0.0397 -0.0866 0.0515 C 0 0 0 0 0 0 1.2238 -0.7486 0.0240 C 0 0 0 0 0 0 2.3323 0.1320 0.0748 C 0 0 0 0 0 0 3.6096 -0.3409 0.0753 O 0 0 0 0 0 0 2.1393 1.4614 0.1289 N 0 0 0 0 0 0 3.6182 -1.2877 0.0696 H 0 0 0 0 0 0 0.8977 1.9370 0.1413 C 0 0 0 0 0 0 -0.2455 1.2581 0.1085 N 0 0 0 0 0 0 -0.7566 -3.9749 -0.1064 C 0 0 0 0 0 0 8.3014 -6.6957 -1.8226 H 0 0 0 0 0 0 8.2386 -6.2139 -0.1277 H 0 0 0 0 0 0 7.2687 -7.5724 -0.6939 H 0 0 0 0 0 0 5.9121 -6.0149 -2.1171 H 0 0 0 0 0 0 6.8859 -4.6513 -1.5487 H 0 0 0 0 0 0 4.0677 -5.1853 1.8712 H 0 0 0 0 0 0 2.0496 -3.7463 1.9461 H 0 0 0 0 0 0 2.7419 -2.5791 -2.1474 H 0 0 0 0 0 0 4.7401 -3.9940 -2.2297 H 0 0 0 0 0 0 0.8062 3.0124 0.1861 H 0 0 0 0 0 0 -0.6011 -4.4818 0.8460 H 0 0 0 0 0 0 -1.8238 -3.9962 -0.3287 H 0 0 0 0 0 0 -0.2435 -4.5479 -0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00148883 > -43.0739 > 4.36184e-05 > 1 > ZINC00148883-381 $$$$ ZINC00148912 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.2709 -7.4538 -0.7186 C 0 0 0 0 0 0 -5.6245 -6.1570 0.0361 C 0 0 0 0 0 0 -6.1055 -6.5530 1.4490 C 0 0 0 0 0 0 -6.7954 -5.4525 -0.6771 C 0 0 0 0 0 0 -4.3999 -5.2241 0.0582 C 0 0 0 0 0 0 -3.8428 -4.7776 -1.1635 C 0 0 0 0 0 0 -2.7250 -3.9220 -1.1834 C 0 0 0 0 0 0 -2.1383 -3.4963 0.0240 C 0 0 0 0 0 0 -2.6844 -3.9285 1.2482 C 0 0 0 0 0 0 -3.8027 -4.7844 1.2656 C 0 0 0 0 0 0 -0.9374 -2.5713 0.0062 C 0 0 0 0 0 0 -1.5006 -0.8458 0.0188 S 0 0 0 0 0 0 0.0825 0.0065 -0.0054 C 0 0 0 0 0 0 0.0179 1.5062 -0.0015 C 0 0 0 0 0 0 -1.0408 2.1331 0.0169 O 0 0 0 0 0 0 1.2138 2.1338 -0.0198 N 0 0 0 0 0 0 1.2029 3.1386 -0.0177 H 0 0 0 0 0 0 2.4206 1.5313 -0.0406 C 0 0 0 0 0 0 3.4716 2.1575 -0.0566 O 0 0 0 0 0 0 2.3801 0.1776 -0.0425 N 0 0 0 0 0 0 3.2551 -0.3288 -0.0578 H 0 0 0 0 0 0 1.2319 -0.5943 -0.0253 N 0 0 0 0 0 0 -4.4303 -7.9645 -0.2474 H 0 0 0 0 0 0 -6.1109 -8.1490 -0.7327 H 0 0 0 0 0 0 -4.9962 -7.2647 -1.7561 H 0 0 0 0 0 0 -6.4043 -5.6809 2.0319 H 0 0 0 0 0 0 -6.9715 -7.2140 1.4017 H 0 0 0 0 0 0 -5.3312 -7.0837 2.0043 H 0 0 0 0 0 0 -6.5604 -5.2099 -1.7132 H 0 0 0 0 0 0 -7.6891 -6.0771 -0.6901 H 0 0 0 0 0 0 -7.0547 -4.5192 -0.1757 H 0 0 0 0 0 0 -4.2740 -5.0876 -2.1035 H 0 0 0 0 0 0 -2.3240 -3.5910 -2.1304 H 0 0 0 0 0 0 -2.2506 -3.6016 2.1821 H 0 0 0 0 0 0 -4.1854 -5.0869 2.2276 H 0 0 0 0 0 0 -0.3358 -2.7610 -0.8836 H 0 0 0 0 0 0 -0.3071 -2.7645 0.8752 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC00148912 > -6.72415 > 6.22128e-05 > 1 > ZINC00148912-382 $$$$ ZINC00150675 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4339 5.0094 1.5012 C 0 0 0 0 0 0 -3.0411 4.3690 1.4213 C 0 0 0 0 0 0 -2.7381 3.7606 0.0435 C 0 0 0 0 0 0 -1.3600 3.1305 -0.0085 C 0 0 0 0 0 0 -1.1765 1.7444 0.1127 C 0 0 0 0 0 0 0.1492 1.2984 0.0695 C 0 0 0 0 0 0 0.4219 -0.0290 0.1808 O 0 0 0 0 0 0 1.1767 2.1461 -0.0753 N 0 0 0 0 0 0 -0.3572 -0.5499 0.2619 H 0 0 0 0 0 0 0.8846 3.4304 -0.1786 C 0 0 0 0 0 0 -0.3241 3.9706 -0.1488 N 0 0 0 0 0 0 1.9759 4.2518 -0.3124 N 0 0 0 0 0 0 2.1747 5.5866 -0.2838 C 0 0 0 0 0 0 1.2733 6.4799 -0.9073 C 0 0 0 0 0 0 1.5056 7.8676 -0.8827 C 0 0 0 0 0 0 2.6489 8.3763 -0.2415 C 0 0 0 0 0 0 3.5592 7.4964 0.3733 C 0 0 0 0 0 0 3.3302 6.1038 0.3544 C 0 0 0 0 0 0 4.3295 5.1802 1.0318 C 0 0 0 0 0 0 0.3930 8.9459 -1.6420 Cl 0 0 0 0 0 0 -4.5394 5.8153 0.7739 H 0 0 0 0 0 0 -5.2194 4.2780 1.3091 H 0 0 0 0 0 0 -4.6099 5.4331 2.4904 H 0 0 0 0 0 0 -2.9506 3.5965 2.1857 H 0 0 0 0 0 0 -2.2834 5.1191 1.6542 H 0 0 0 0 0 0 -2.7962 4.5313 -0.7264 H 0 0 0 0 0 0 -3.4874 3.0114 -0.2125 H 0 0 0 0 0 0 -2.0166 1.0788 0.2360 H 0 0 0 0 0 0 2.8153 3.7081 -0.2144 H 0 0 0 0 0 0 0.3936 6.1075 -1.4108 H 0 0 0 0 0 0 2.8264 9.4416 -0.2242 H 0 0 0 0 0 0 4.4347 7.8993 0.8610 H 0 0 0 0 0 0 4.8097 4.5342 0.2965 H 0 0 0 0 0 0 5.1092 5.7425 1.5458 H 0 0 0 0 0 0 3.8286 4.5537 1.7709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00150675 > -129.201 > 6.18233e-05 > 1 > ZINC00150675-383 $$$$ ZINC00150676 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.9698 -8.3595 1.9456 C 0 0 0 0 0 0 2.8045 -7.3772 0.7776 C 0 0 0 0 0 0 1.3439 -7.2188 0.3283 C 0 0 0 0 0 0 1.2079 -6.2505 -0.8307 C 0 0 0 0 0 0 1.0847 -6.7001 -2.1547 C 0 0 0 0 0 0 0.9887 -5.7035 -3.1328 C 0 0 0 0 0 0 0.8654 -6.0476 -4.4424 O 0 0 0 0 0 0 1.0166 -4.4014 -2.8191 N 0 0 0 0 0 0 0.8572 -6.9793 -4.5717 H 0 0 0 0 0 0 1.1412 -4.0976 -1.5406 C 0 0 0 0 0 0 1.2410 -4.9435 -0.5265 N 0 0 0 0 0 0 1.1692 -2.7609 -1.2574 N 0 0 0 0 0 0 1.3630 -2.1554 0.0445 C 0 0 0 0 0 0 1.2931 -0.6418 -0.0005 C 0 0 0 0 0 0 0.1154 -0.0031 -0.4430 C 0 0 0 0 0 0 0.0484 1.4034 -0.4901 C 0 0 0 0 0 0 1.1582 2.1752 -0.0958 C 0 0 0 0 0 0 2.3352 1.5403 0.3451 C 0 0 0 0 0 0 2.4035 0.1336 0.3928 C 0 0 0 0 0 0 1.0762 3.8970 -0.1533 Cl 0 0 0 0 0 0 4.0171 -8.4423 2.2378 H 0 0 0 0 0 0 2.4082 -8.0302 2.8206 H 0 0 0 0 0 0 2.6207 -9.3573 1.6781 H 0 0 0 0 0 0 3.4082 -7.7113 -0.0670 H 0 0 0 0 0 0 3.1973 -6.4009 1.0662 H 0 0 0 0 0 0 0.7343 -6.8565 1.1572 H 0 0 0 0 0 0 0.9298 -8.1854 0.0405 H 0 0 0 0 0 0 1.0704 -7.7535 -2.3876 H 0 0 0 0 0 0 1.1278 -2.1605 -2.0639 H 0 0 0 0 0 0 2.3249 -2.4800 0.4436 H 0 0 0 0 0 0 0.5985 -2.5293 0.7270 H 0 0 0 0 0 0 -0.7381 -0.5931 -0.7456 H 0 0 0 0 0 0 -0.8534 1.8921 -0.8283 H 0 0 0 0 0 0 3.1855 2.1348 0.6456 H 0 0 0 0 0 0 3.3112 -0.3463 0.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00150676 > -138.402 > 7.3998e-05 > 1 > ZINC00150676-384 $$$$ ZINC00150939 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.6917 7.7837 0.0243 C 0 0 0 0 0 0 -1.5261 6.2787 0.0639 C 0 0 0 0 0 0 -2.6370 5.4507 0.3215 C 0 0 0 0 0 0 -2.4867 4.0487 0.3570 C 0 0 0 0 0 0 -1.2198 3.4679 0.1319 C 0 0 0 0 0 0 -0.1076 4.2977 -0.1281 C 0 0 0 0 0 0 -0.2610 5.7004 -0.1626 C 0 0 0 0 0 0 1.2078 3.6671 -0.3630 C 0 0 0 0 0 0 2.2301 4.3157 -0.5879 O 0 0 0 0 0 0 1.2284 2.2029 -0.3133 C 0 0 0 0 0 0 0.1084 1.4851 -0.0724 C 0 0 0 0 0 0 -1.1018 2.0965 0.1734 O 0 0 0 0 0 0 0.1002 0.0107 0.0198 C 0 0 0 0 0 0 1.2707 -0.7201 0.3277 C 0 0 0 0 0 0 1.2276 -2.1251 0.3939 C 0 0 0 0 0 0 0.0194 -2.8011 0.1510 C 0 0 0 0 0 0 -1.1580 -2.0944 -0.1589 C 0 0 0 0 0 0 -1.1083 -0.6801 -0.2242 C 0 0 0 0 0 0 -2.2909 -2.8507 -0.3808 O 0 0 0 0 0 0 -3.4976 -2.1671 -0.6874 C 0 0 0 0 0 0 -0.0341 -4.1588 0.2120 O 0 0 0 0 0 0 -3.6839 3.1623 0.6374 C 0 0 0 0 0 0 -1.9646 8.1055 -0.9809 H 0 0 0 0 0 0 -2.4719 8.1077 0.7136 H 0 0 0 0 0 0 -0.7655 8.2857 0.3059 H 0 0 0 0 0 0 -3.6074 5.8943 0.4925 H 0 0 0 0 0 0 0.5955 6.3292 -0.3641 H 0 0 0 0 0 0 2.1793 1.7280 -0.4938 H 0 0 0 0 0 0 2.2067 -0.2224 0.5310 H 0 0 0 0 0 0 2.1190 -2.6862 0.6335 H 0 0 0 0 0 0 -1.9894 -0.1061 -0.4648 H 0 0 0 0 0 0 -3.4073 -1.5936 -1.6110 H 0 0 0 0 0 0 -4.2976 -2.8938 -0.8285 H 0 0 0 0 0 0 -3.7964 -1.5017 0.1238 H 0 0 0 0 0 0 -0.9222 -4.4306 0.0224 H 0 0 0 0 0 0 -3.8663 2.4989 -0.2082 H 0 0 0 0 0 0 -3.4993 2.5497 1.5203 H 0 0 0 0 0 0 -4.5860 3.7488 0.8124 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 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 10 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00150939 > -6.6126 > 7.16563e-05 > 1 > ZINC00150939-385 $$$$ ZINC00151809 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.3903 -7.3703 -0.9271 C 0 0 0 0 0 0 -3.5592 -6.6202 0.3983 C 0 0 0 0 0 0 -3.5347 -5.1164 0.2059 C 0 0 0 0 0 0 -4.7333 -4.4132 -0.0300 C 0 0 0 0 0 0 -4.7100 -3.0164 -0.2100 C 0 0 0 0 0 0 -3.4891 -2.3086 -0.1695 C 0 0 0 0 0 0 -2.2906 -3.0173 0.0818 C 0 0 0 0 0 0 -2.3137 -4.4143 0.2628 C 0 0 0 0 0 0 -3.4861 -0.8184 -0.3511 C 0 0 0 0 0 0 -4.4385 -0.1195 -0.0007 O 0 0 0 0 0 0 -2.4174 -0.3063 -0.9757 N 0 0 0 0 0 0 -2.3172 1.0670 -1.2035 N 0 0 0 0 0 0 -1.2012 1.7016 -0.8063 C 0 0 0 0 0 0 0.0748 1.2326 -1.1863 C 0 0 0 0 0 0 1.2333 1.9124 -0.7629 C 0 0 0 0 0 0 1.1228 3.0636 0.0403 C 0 0 0 0 0 0 -0.1490 3.5392 0.4202 C 0 0 0 0 0 0 -1.3081 2.8589 -0.0084 C 0 0 0 0 0 0 -0.2716 4.7803 1.2806 C 0 0 0 0 0 0 -2.4414 -7.1197 -1.4022 H 0 0 0 0 0 0 -3.4111 -8.4489 -0.7707 H 0 0 0 0 0 0 -4.1894 -7.1185 -1.6249 H 0 0 0 0 0 0 -2.7688 -6.9076 1.0928 H 0 0 0 0 0 0 -4.4993 -6.9073 0.8714 H 0 0 0 0 0 0 -5.6755 -4.9406 -0.0717 H 0 0 0 0 0 0 -5.6344 -2.4826 -0.3829 H 0 0 0 0 0 0 -1.3467 -2.4964 0.1503 H 0 0 0 0 0 0 -1.3915 -4.9452 0.4507 H 0 0 0 0 0 0 -1.6617 -0.8828 -1.3125 H 0 0 0 0 0 0 -3.1801 1.5375 -0.9459 H 0 0 0 0 0 0 0.1732 0.3593 -1.8132 H 0 0 0 0 0 0 2.2077 1.5525 -1.0587 H 0 0 0 0 0 0 2.0169 3.5803 0.3594 H 0 0 0 0 0 0 -2.2807 3.2268 0.2851 H 0 0 0 0 0 0 -0.3874 5.6638 0.6524 H 0 0 0 0 0 0 -1.1370 4.7118 1.9405 H 0 0 0 0 0 0 0.6139 4.9146 1.9026 H 0 0 0 0 0 0 1 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 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 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 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00151809 > 13.529 > 0.000106215 > 1 > ZINC00151809-386 $$$$ ZINC00152683 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.9092 3.9371 0.1266 C 0 0 0 0 0 0 -3.5271 3.3164 0.1084 C 0 0 0 0 0 0 -2.4885 3.9271 -0.6234 C 0 0 0 0 0 0 -1.2024 3.3538 -0.6462 C 0 0 0 0 0 0 -0.9477 2.1585 0.0669 C 0 0 0 0 0 0 -1.9896 1.5481 0.7948 C 0 0 0 0 0 0 -3.2755 2.1237 0.8166 C 0 0 0 0 0 0 -1.7401 0.3894 1.4783 O 0 0 0 0 0 0 0.3016 1.4927 0.1188 N 0 0 0 0 0 0 1.4709 1.7760 -0.4724 C 0 0 0 0 0 0 1.7041 2.7873 -1.1321 O 0 0 0 0 0 0 2.5654 0.7840 -0.1944 C 0 0 0 0 0 0 2.2881 -0.5987 -0.0740 C 0 0 0 0 0 0 3.3297 -1.5152 0.1723 C 0 0 0 0 0 0 4.6593 -1.0636 0.2936 C 0 0 0 0 0 0 4.9431 0.3105 0.1601 C 0 0 0 0 0 0 3.9022 1.2270 -0.0880 C 0 0 0 0 0 0 5.7765 -2.0547 0.5481 C 0 0 0 0 0 0 5.8718 -2.4756 2.2765 Cl 0 0 0 0 0 0 -5.5146 3.5321 -0.6847 H 0 0 0 0 0 0 -5.4169 3.7336 1.0699 H 0 0 0 0 0 0 -4.8521 5.0192 0.0042 H 0 0 0 0 0 0 -2.6701 4.8398 -1.1729 H 0 0 0 0 0 0 -0.4322 3.8502 -1.2161 H 0 0 0 0 0 0 -4.0744 1.6560 1.3726 H 0 0 0 0 0 0 -2.4934 0.0765 1.9556 H 0 0 0 0 0 0 0.2779 0.6615 0.6909 H 0 0 0 0 0 0 1.2787 -0.9704 -0.1782 H 0 0 0 0 0 0 3.1068 -2.5680 0.2696 H 0 0 0 0 0 0 5.9588 0.6681 0.2482 H 0 0 0 0 0 0 4.1288 2.2791 -0.1945 H 0 0 0 0 0 0 5.6127 -2.9739 -0.0148 H 0 0 0 0 0 0 6.7418 -1.6461 0.2479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00152683 > -6.08336 > 0.000113516 > 1 > ZINC00152683-387 $$$$ ZINC00153269 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -9.6946 -0.2564 0.6714 C 0 0 0 0 0 0 -8.6678 0.5784 -0.1189 C 0 0 0 0 0 0 -8.9605 2.0689 0.1593 C 0 0 0 0 0 0 -8.8641 0.3363 -1.6285 C 0 0 0 0 0 0 -7.2429 0.1607 0.2879 C 0 0 0 0 0 0 -6.8268 -1.1776 0.0928 C 0 0 0 0 0 0 -5.5317 -1.5970 0.4522 C 0 0 0 0 0 0 -4.6206 -0.6825 1.0112 C 0 0 0 0 0 0 -5.0225 0.6527 1.2179 C 0 0 0 0 0 0 -6.3189 1.0703 0.8592 C 0 0 0 0 0 0 -3.3878 -1.0971 1.3498 N 0 0 0 0 0 0 -2.2913 -0.3651 0.8974 N 0 0 0 0 0 0 -1.2740 -0.9804 0.2791 C 0 0 0 0 0 0 -1.2592 -2.2024 0.1214 O 0 0 0 0 0 0 -0.1412 -0.1471 -0.1802 C 0 0 0 0 0 0 1.0979 -0.5221 -0.6323 C 0 0 0 0 0 0 1.9219 0.5830 -1.0017 C 0 0 0 0 0 0 1.2977 1.7919 -0.8329 C 0 0 0 0 0 0 -0.3225 1.5953 -0.2182 S 0 0 0 0 0 0 -9.5665 -0.1206 1.7460 H 0 0 0 0 0 0 -10.7172 0.0306 0.4244 H 0 0 0 0 0 0 -9.6043 -1.3228 0.4656 H 0 0 0 0 0 0 -8.2851 2.7225 -0.3941 H 0 0 0 0 0 0 -9.9748 2.3354 -0.1395 H 0 0 0 0 0 0 -8.8702 2.3063 1.2200 H 0 0 0 0 0 0 -8.7519 -0.7145 -1.8952 H 0 0 0 0 0 0 -9.8575 0.6440 -1.9563 H 0 0 0 0 0 0 -8.1365 0.8997 -2.2140 H 0 0 0 0 0 0 -7.5021 -1.9009 -0.3384 H 0 0 0 0 0 0 -5.2443 -2.6250 0.2865 H 0 0 0 0 0 0 -4.3436 1.3641 1.6629 H 0 0 0 0 0 0 -6.5783 2.1014 1.0387 H 0 0 0 0 0 0 -3.2275 -2.0923 1.2225 H 0 0 0 0 0 0 -2.3175 0.6330 1.0433 H 0 0 0 0 0 0 1.4277 -1.5487 -0.7061 H 0 0 0 0 0 0 2.9276 0.4505 -1.3749 H 0 0 0 0 0 0 1.6845 2.7810 -1.0345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 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 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 M END > ZINC00153269 > 8.59212 > 8.88033e-05 > 1 > ZINC00153269-388 $$$$ ZINC00157026 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.6624 -3.5891 9.4887 C 0 0 0 0 0 0 -0.2473 -3.0026 9.5297 C 0 0 0 0 0 0 0.0413 -2.1328 8.3216 C 0 0 0 0 0 0 -0.2315 -0.7506 8.3638 C 0 0 0 0 0 0 0.0362 0.0575 7.2418 C 0 0 0 0 0 0 0.5654 -0.5076 6.0615 C 0 0 0 0 0 0 0.8534 -1.8933 6.0299 C 0 0 0 0 0 0 0.5866 -2.7012 7.1528 C 0 0 0 0 0 0 0.8465 0.3723 4.8772 C 0 0 0 0 0 0 1.2449 1.5234 5.0439 O 0 0 0 0 0 0 0.5616 -0.2061 3.7018 N 0 0 0 0 0 0 0.6785 0.2979 2.4635 C 0 0 0 0 0 0 1.0317 1.4430 2.1767 O 0 0 0 0 0 0 0.2387 -0.6436 1.3705 C 0 0 0 0 0 0 0.5019 -2.0318 1.4872 C 0 0 0 0 0 0 0.0927 -2.9313 0.4839 C 0 0 0 0 0 0 -0.5777 -2.4535 -0.6557 C 0 0 0 0 0 0 -0.8240 -1.0762 -0.7977 C 0 0 0 0 0 0 -0.4115 -0.1686 0.1971 C 0 0 0 0 0 0 -0.6617 1.1583 -0.0163 O 0 0 0 0 0 0 -2.4141 -2.7995 9.4699 H 0 0 0 0 0 0 -1.8063 -4.2084 8.6030 H 0 0 0 0 0 0 -1.8528 -4.2097 10.3645 H 0 0 0 0 0 0 0.4882 -3.8066 9.5796 H 0 0 0 0 0 0 -0.1153 -2.4132 10.4381 H 0 0 0 0 0 0 -0.6438 -0.3035 9.2572 H 0 0 0 0 0 0 -0.1680 1.1189 7.2856 H 0 0 0 0 0 0 1.2969 -2.3491 5.1571 H 0 0 0 0 0 0 0.8084 -3.7585 7.1190 H 0 0 0 0 0 0 0.1803 -1.1311 3.7643 H 0 0 0 0 0 0 1.0353 -2.4255 2.3397 H 0 0 0 0 0 0 0.2981 -3.9880 0.5829 H 0 0 0 0 0 0 -0.8930 -3.1390 -1.4291 H 0 0 0 0 0 0 -1.3258 -0.7090 -1.6817 H 0 0 0 0 0 0 -0.1636 1.7193 0.5720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC00157026 > 1.58309 > 0.000111497 > 1 > ZINC00157026-389 $$$$ ZINC00157694 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -7.7282 5.1153 -1.2246 C 0 0 0 0 0 0 -7.4040 4.4195 0.1130 C 0 0 0 0 0 0 -8.3230 3.1955 0.2706 C 0 0 0 0 0 0 -7.6471 5.3789 1.2958 C 0 0 0 0 0 0 -6.0227 3.9243 0.1204 N 0 0 0 0 0 0 -4.8802 4.6230 0.0108 C 0 0 0 0 0 0 -4.8438 5.8446 -0.1184 O 0 0 0 0 0 0 -3.7188 3.7514 0.0632 C 0 0 0 0 0 0 -2.4747 4.2685 -0.0136 C 0 0 0 0 0 0 -1.2032 3.5116 0.0080 C 0 0 0 0 0 0 -1.1932 2.1023 -0.1309 C 0 0 0 0 0 0 0.0111 1.3616 -0.0938 C 0 0 0 0 0 0 1.2286 2.0522 0.0917 C 0 0 0 0 0 0 1.2363 3.4513 0.2383 C 0 0 0 0 0 0 0.0330 4.1807 0.2008 C 0 0 0 0 0 0 0.1192 5.8954 0.4032 Cl 0 0 0 0 0 0 -0.0050 -0.1083 -0.2461 N 0 3 0 0 0 0 1.0670 -0.7039 -0.2238 O 0 0 0 0 0 0 -1.0900 -0.6639 -0.3856 O 0 5 0 0 0 0 -7.5340 4.4613 -2.0752 H 0 0 0 0 0 0 -8.7763 5.4125 -1.2719 H 0 0 0 0 0 0 -7.1363 6.0205 -1.3662 H 0 0 0 0 0 0 -8.1335 2.6674 1.2061 H 0 0 0 0 0 0 -9.3738 3.4889 0.2737 H 0 0 0 0 0 0 -8.1898 2.4842 -0.5457 H 0 0 0 0 0 0 -7.0534 6.2898 1.2095 H 0 0 0 0 0 0 -8.6920 5.6864 1.3473 H 0 0 0 0 0 0 -7.3948 4.9135 2.2491 H 0 0 0 0 0 0 -5.9194 2.9283 0.2224 H 0 0 0 0 0 0 -3.8640 2.6884 0.1676 H 0 0 0 0 0 0 -2.3852 5.3420 -0.1159 H 0 0 0 0 0 0 -2.1154 1.5646 -0.2831 H 0 0 0 0 0 0 2.1624 1.5090 0.1240 H 0 0 0 0 0 0 2.1714 3.9723 0.3841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00157694 > 0.566102 > 0.000110327 > 1 > ZINC00157694-390 $$$$ ZINC00159164 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0264 1.2651 -0.1255 C 0 0 0 0 0 0 -0.7420 1.6112 1.1794 C 0 0 0 0 0 0 -2.1555 1.7223 1.2041 C 0 0 0 0 0 0 -2.8154 2.1469 2.3865 C 0 0 0 0 0 0 -2.0573 2.4054 3.5643 C 0 0 0 0 0 0 -0.6417 2.2488 3.5515 C 0 0 0 0 0 0 0.0084 1.8237 2.3637 C 0 0 0 0 0 0 1.5172 1.5787 2.3619 C 0 0 0 0 0 0 0.1997 2.5307 4.8020 C 0 0 0 0 0 0 -2.7505 2.8227 4.8213 C 0 0 0 0 0 0 -3.1478 1.9879 5.6356 O 0 0 0 0 0 0 -2.9362 4.2920 5.0392 C 0 0 0 0 0 0 -2.4800 5.2533 4.1038 C 0 0 0 0 0 0 -2.6700 6.6294 4.3381 C 0 0 0 0 0 0 -3.3182 7.0640 5.5096 C 0 0 0 0 0 0 -3.7761 6.1188 6.4467 C 0 0 0 0 0 0 -3.5858 4.7429 6.2119 C 0 0 0 0 0 0 -3.4985 8.3720 5.7316 N 0 0 0 0 0 0 -4.3391 2.3180 2.3696 C 0 0 0 0 0 0 -2.9676 1.3685 -0.0416 C 0 0 0 0 0 0 0.0780 0.1847 -0.2259 H 0 0 0 0 0 0 0.9627 1.7175 -0.1813 H 0 0 0 0 0 0 -0.5581 1.6462 -0.9963 H 0 0 0 0 0 0 2.0479 2.4854 2.0712 H 0 0 0 0 0 0 1.8876 1.2570 3.3338 H 0 0 0 0 0 0 1.7967 0.7777 1.6787 H 0 0 0 0 0 0 1.1315 3.0320 4.5412 H 0 0 0 0 0 0 -0.2788 3.1862 5.5275 H 0 0 0 0 0 0 0.4406 1.5950 5.3072 H 0 0 0 0 0 0 -1.9789 4.9500 3.1954 H 0 0 0 0 0 0 -2.3130 7.3427 3.6097 H 0 0 0 0 0 0 -4.2753 6.4362 7.3505 H 0 0 0 0 0 0 -3.9435 4.0300 6.9417 H 0 0 0 0 0 0 -3.9601 8.7104 6.5633 H 0 0 0 0 0 0 -3.1802 9.0710 5.0766 H 0 0 0 0 0 0 -4.6723 2.7600 1.4308 H 0 0 0 0 0 0 -4.8238 1.3482 2.4859 H 0 0 0 0 0 0 -4.7262 2.9777 3.1441 H 0 0 0 0 0 0 -2.4955 0.5766 -0.6215 H 0 0 0 0 0 0 -3.9563 0.9830 0.2020 H 0 0 0 0 0 0 -3.0843 2.2448 -0.6793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 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 9 29 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 18 1 0 0 0 16 17 1 0 0 0 16 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 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC00159164 > 32.5056 > 0.000109585 > 1 > ZINC00159164-391 $$$$ ZINC00161107 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.3332 4.5876 1.9834 C 0 0 0 0 0 0 -0.9433 4.0659 0.6624 C 0 0 0 0 0 0 0.1640 3.9065 -0.4085 C 0 0 0 0 0 0 1.0393 2.6702 -0.1990 C 0 0 0 0 0 0 0.6462 1.6072 0.5313 C 0 0 0 0 0 0 -0.6804 1.5586 1.1626 C 0 0 0 0 0 0 -1.0350 0.6330 1.8888 O 0 0 0 0 0 0 -1.6533 2.7068 0.8782 C 0 0 0 0 0 0 2.6666 2.6575 -0.9175 S 0 0 0 0 0 0 2.6014 3.8829 -2.1756 C 0 0 0 0 0 0 3.2311 5.0577 -2.0192 N 0 0 0 0 0 0 3.7714 5.2989 -1.2063 H 0 0 0 0 0 0 2.9863 5.8034 -3.1568 C 0 0 0 0 0 0 3.3586 7.0895 -3.5861 C 0 0 0 0 0 0 2.9131 7.5413 -4.8447 C 0 0 0 0 0 0 2.1080 6.7104 -5.6531 C 0 0 0 0 0 0 1.7409 5.4207 -5.2112 C 0 0 0 0 0 0 2.1740 4.9459 -3.9563 C 0 0 0 0 0 0 1.9421 3.7382 -3.3227 N 0 0 0 0 0 0 -1.9766 5.0970 0.1713 C 0 0 0 0 0 0 0.1244 5.5685 1.8499 H 0 0 0 0 0 0 -1.0946 4.6883 2.7581 H 0 0 0 0 0 0 0.4395 3.9253 2.3747 H 0 0 0 0 0 0 0.7776 4.8075 -0.4328 H 0 0 0 0 0 0 -0.2863 3.8129 -1.3987 H 0 0 0 0 0 0 1.2962 0.7566 0.6720 H 0 0 0 0 0 0 -2.2222 2.4359 -0.0113 H 0 0 0 0 0 0 -2.3686 2.7739 1.6982 H 0 0 0 0 0 0 3.9748 7.7247 -2.9679 H 0 0 0 0 0 0 3.1883 8.5277 -5.1949 H 0 0 0 0 0 0 1.7702 7.0634 -6.6182 H 0 0 0 0 0 0 1.1262 4.7825 -5.8270 H 0 0 0 0 0 0 -2.4469 4.7804 -0.7607 H 0 0 0 0 0 0 -2.7724 5.2433 0.9030 H 0 0 0 0 0 0 -1.5162 6.0689 -0.0109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00161107 > 0.206788 > 0.0001138 > 1 > ZINC00161107-392 $$$$ ZINC00162703 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8644 3.5820 0.1541 C 0 0 0 0 0 0 1.1377 2.0631 0.0291 C 0 0 1 0 0 0 1.6577 1.8406 -0.9052 H 0 0 0 0 0 0 2.0498 1.6044 1.3215 N 0 3 0 0 0 0 3.4439 2.1448 1.1864 C 0 0 0 0 0 0 4.3691 1.7795 2.3714 C 0 0 0 0 0 0 3.7633 2.2209 3.7110 C 0 0 0 0 0 0 2.3276 1.6983 3.8602 C 0 0 0 0 0 0 1.4734 2.0759 2.6289 C 0 0 0 0 0 0 2.1061 0.1080 1.2588 C 0 0 0 0 0 0 0.7171 -0.5480 1.1646 C 0 0 0 0 0 0 -0.0530 0.0202 -0.0370 C 0 0 2 0 0 0 -0.1016 1.4100 0.1126 O 0 0 0 0 0 0 -1.4817 -0.5094 -0.0308 C 0 0 0 0 0 0 -2.5757 0.3024 0.3492 C 0 0 0 0 0 0 -3.8867 -0.2150 0.3571 C 0 0 0 0 0 0 -4.1377 -1.5566 -0.0099 C 0 0 0 0 0 0 -3.0437 -2.3692 -0.3848 C 0 0 0 0 0 0 -1.7328 -1.8523 -0.3933 C 0 0 0 0 0 0 -5.5128 -2.0982 0.0008 N 0 3 0 0 0 0 -5.6742 -3.2676 -0.3311 O 0 0 0 0 0 0 -6.4233 -1.3515 0.3436 O 0 5 0 0 0 0 0.5963 -0.3515 -1.2255 O 0 0 0 0 0 0 0.2128 3.8134 0.9961 H 0 0 0 0 0 0 1.7739 4.1769 0.2000 H 0 0 0 0 0 0 0.3264 3.9017 -0.7395 H 0 0 0 0 0 0 3.8900 1.8028 0.2510 H 0 0 0 0 0 0 3.4253 3.2311 1.1247 H 0 0 0 0 0 0 5.3385 2.2637 2.2392 H 0 0 0 0 0 0 4.5853 0.7108 2.3908 H 0 0 0 0 0 0 3.7663 3.3110 3.7744 H 0 0 0 0 0 0 4.3816 1.8710 4.5403 H 0 0 0 0 0 0 1.8813 2.1311 4.7574 H 0 0 0 0 0 0 2.3278 0.6223 4.0354 H 0 0 0 0 0 0 1.4156 3.1630 2.6395 H 0 0 0 0 0 0 0.4486 1.7260 2.7531 H 0 0 0 0 0 0 2.6384 -0.3287 2.1004 H 0 0 0 0 0 0 2.6800 -0.1867 0.3786 H 0 0 0 0 0 0 0.1352 -0.3823 2.0719 H 0 0 0 0 0 0 0.8106 -1.6294 1.0512 H 0 0 0 0 0 0 -2.4294 1.3334 0.6372 H 0 0 0 0 0 0 -4.7091 0.4243 0.6476 H 0 0 0 0 0 0 -3.2120 -3.3996 -0.6667 H 0 0 0 0 0 0 -0.9171 -2.5022 -0.6791 H 0 0 0 0 0 0 -0.0571 -0.3356 -1.9156 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 13 1 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 45 1 0 0 0 M CHG 3 4 1 20 1 22 -1 M END > ZINC00162703 > 2_S_13_4_1_3 > 12_S_13_23_14_11 > 51.0569 > 0.000133786 > 1 > 2_S_13_4_1_3 > 12_S_13_23_14_11 > 2_S_13_4_1_3 > 12_S_13_23_14_11 > ZINC00162703-393 $$$$ ZINC00162705 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8855 3.0251 1.5649 C 0 0 0 0 0 0 -3.5798 1.7576 0.7191 C 0 0 1 0 0 0 -4.3230 0.9938 0.9535 H 0 0 0 0 0 0 -3.6911 2.1663 -0.8665 N 0 3 0 0 0 0 -3.8568 0.8757 -1.6195 C 0 0 0 0 0 0 -4.1067 1.0437 -3.1333 C 0 0 0 0 0 0 -5.3389 1.9167 -3.3850 C 0 0 0 0 0 0 -5.2048 3.2420 -2.6299 C 0 0 0 0 0 0 -4.9021 3.0174 -1.1302 C 0 0 0 0 0 0 -2.4523 2.8941 -1.2760 C 0 0 0 0 0 0 -1.1701 2.1456 -0.8881 C 0 0 0 0 0 0 -1.1455 1.8716 0.6233 C 0 0 1 0 0 0 -2.3157 1.1810 0.9925 O 0 0 0 0 0 0 0.0399 0.9642 0.9393 C 0 0 0 0 0 0 1.3521 1.4906 0.9189 C 0 0 0 0 0 0 2.4646 0.6705 1.1933 C 0 0 0 0 0 0 2.2947 -0.7004 1.4914 C 0 0 0 0 0 0 0.9843 -1.2295 1.5064 C 0 0 0 0 0 0 -0.1287 -0.4096 1.2317 C 0 0 0 0 0 0 3.4608 -1.5621 1.7776 N 0 3 0 0 0 0 3.2558 -2.7469 2.0195 O 0 0 0 0 0 0 4.5750 -1.0504 1.7555 O 0 5 0 0 0 0 -1.0030 3.0840 1.3105 O 0 0 0 0 0 0 -4.9532 3.2458 1.5537 H 0 0 0 0 0 0 -3.6145 2.8317 2.6036 H 0 0 0 0 0 0 -3.3447 3.9089 1.2313 H 0 0 0 0 0 0 -3.0105 0.2097 -1.4543 H 0 0 0 0 0 0 -4.7125 0.3404 -1.2043 H 0 0 0 0 0 0 -4.2613 0.0639 -3.5890 H 0 0 0 0 0 0 -3.2341 1.4617 -3.6364 H 0 0 0 0 0 0 -6.2404 1.3926 -3.0610 H 0 0 0 0 0 0 -5.4632 2.0994 -4.4545 H 0 0 0 0 0 0 -6.1302 3.8116 -2.7345 H 0 0 0 0 0 0 -4.4333 3.8579 -3.0940 H 0 0 0 0 0 0 -5.7711 2.5472 -0.6664 H 0 0 0 0 0 0 -4.7993 3.9977 -0.6637 H 0 0 0 0 0 0 -2.4335 3.8807 -0.8130 H 0 0 0 0 0 0 -2.4340 3.0865 -2.3468 H 0 0 0 0 0 0 -0.2915 2.7351 -1.1562 H 0 0 0 0 0 0 -1.0740 1.2027 -1.4266 H 0 0 0 0 0 0 1.5179 2.5340 0.6884 H 0 0 0 0 0 0 3.4584 1.0967 1.1732 H 0 0 0 0 0 0 0.8315 -2.2760 1.7319 H 0 0 0 0 0 0 -1.1114 -0.8574 1.2544 H 0 0 0 0 0 0 -0.6654 2.8777 2.1737 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 13 1 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 45 1 0 0 0 M CHG 3 4 1 20 1 22 -1 M END > ZINC00162705 > 2_S_13_4_1_3 > 12_R_13_23_14_11 > 57.239 > 9.7295e-05 > 1 > 2_S_13_4_1_3 > 12_R_13_23_14_11 > 2_S_13_4_1_3 > 12_R_13_23_14_11 > ZINC00162705-394 $$$$ ZINC00162707 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5674 3.1029 -2.6512 C 0 0 0 0 0 0 -2.7210 1.5650 -2.5575 C 0 0 2 0 0 0 -3.7743 1.2796 -2.6002 H 0 0 0 0 0 0 -2.0462 1.0740 -1.1377 N 0 3 0 0 0 0 -0.6589 1.6219 -0.9401 C 0 0 0 0 0 0 -0.0121 1.2144 0.4031 C 0 0 0 0 0 0 -0.9018 1.6240 1.5851 C 0 0 0 0 0 0 -2.3335 1.1032 1.3979 C 0 0 0 0 0 0 -2.9037 1.5049 0.0169 C 0 0 0 0 0 0 -2.0374 -0.4236 -1.1972 C 0 0 0 0 0 0 -1.3724 -0.9761 -2.4704 C 0 0 0 0 0 0 -2.0480 -0.3842 -3.7165 C 0 0 1 0 0 0 -1.9795 1.0089 -3.6113 O 0 0 0 0 0 0 -1.2843 -0.8051 -4.9660 C 0 0 0 0 0 0 -1.3863 -2.1346 -5.4348 C 0 0 0 0 0 0 -0.6811 -2.5517 -6.5814 C 0 0 0 0 0 0 0.1475 -1.6501 -7.2870 C 0 0 0 0 0 0 0.2535 -0.3217 -6.8160 C 0 0 0 0 0 0 -0.4512 0.0959 -5.6691 C 0 0 0 0 0 0 0.8887 -2.0870 -8.4888 N 0 3 0 0 0 0 1.6005 -1.2655 -9.0568 O 0 0 0 0 0 0 0.7569 -3.2495 -8.8562 O 0 5 0 0 0 0 -3.3763 -0.8349 -3.7857 O 0 0 0 0 0 0 -1.5270 3.4047 -2.7681 H 0 0 0 0 0 0 -3.0811 3.4381 -3.5533 H 0 0 0 0 0 0 -3.0264 3.6292 -1.8172 H 0 0 0 0 0 0 -0.6867 2.7102 -0.9290 H 0 0 0 0 0 0 -0.0100 1.3529 -1.7735 H 0 0 0 0 0 0 0.2039 0.1464 0.4383 H 0 0 0 0 0 0 0.9591 1.7031 0.5007 H 0 0 0 0 0 0 -0.4822 1.2511 2.5219 H 0 0 0 0 0 0 -0.9153 2.7122 1.6754 H 0 0 0 0 0 0 -2.9693 1.5098 2.1866 H 0 0 0 0 0 0 -2.3615 0.0222 1.5391 H 0 0 0 0 0 0 -3.0135 2.5875 0.0244 H 0 0 0 0 0 0 -3.9131 1.1058 -0.0958 H 0 0 0 0 0 0 -1.5582 -0.8762 -0.3325 H 0 0 0 0 0 0 -3.0672 -0.7837 -1.1697 H 0 0 0 0 0 0 -1.4513 -2.0642 -2.5029 H 0 0 0 0 0 0 -0.3073 -0.7434 -2.4975 H 0 0 0 0 0 0 -2.0067 -2.8510 -4.9141 H 0 0 0 0 0 0 -0.7750 -3.5739 -6.9221 H 0 0 0 0 0 0 0.8822 0.3846 -7.3406 H 0 0 0 0 0 0 -0.3409 1.1203 -5.3440 H 0 0 0 0 0 0 -3.6381 -0.7885 -4.6983 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 13 1 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 45 1 0 0 0 M CHG 3 4 1 20 1 22 -1 M END > ZINC00162707 > 2_R_13_4_1_3 > 12_R_13_23_14_11 > 51.0568 > 9.69143e-05 > 1 > 2_R_13_4_1_3 > 12_R_13_23_14_11 > 2_R_13_4_1_3 > 12_R_13_23_14_11 > ZINC00162707-395 $$$$ ZINC00164865 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.5698 0.8296 0.0135 C 0 0 0 0 0 0 -1.1624 1.4265 1.1565 O 0 0 0 0 0 0 -1.1289 2.8007 1.2751 C 0 0 0 0 0 0 -0.5287 3.6552 0.3179 C 0 0 0 0 0 0 -0.5321 5.0499 0.5102 C 0 0 0 0 0 0 -1.1247 5.6224 1.6557 C 0 0 0 0 0 0 -1.7332 4.7676 2.5998 C 0 0 0 0 0 0 -1.7333 3.3612 2.4241 C 0 0 0 0 0 0 -2.3011 2.4826 3.3241 O 0 0 0 0 0 0 -2.8114 2.9996 4.5438 C 0 0 0 0 0 0 -1.0999 7.1117 1.8236 C 0 0 0 0 0 0 -0.8641 7.8780 0.8213 N 0 0 0 0 0 0 -0.6931 7.3156 -0.5146 C 0 0 0 0 0 0 0.0882 5.9868 -0.5045 C 0 0 0 0 0 0 -1.3496 7.7485 3.1508 C 0 0 0 0 0 0 -2.3577 8.7383 3.2093 C 0 0 0 0 0 0 -2.6691 9.3818 4.4215 C 0 0 0 0 0 0 -1.9686 9.0427 5.5922 C 0 0 0 0 0 0 -0.9540 8.0689 5.5477 C 0 0 0 0 0 0 -0.6298 7.4199 4.3377 C 0 0 0 0 0 0 0.3650 6.5142 4.3710 N 0 0 0 0 0 0 -0.6842 -0.2526 0.0747 H 0 0 0 0 0 0 0.4981 1.0451 -0.0405 H 0 0 0 0 0 0 -1.0547 1.1604 -0.9058 H 0 0 0 0 0 0 -0.0621 3.2614 -0.5713 H 0 0 0 0 0 0 -2.1930 5.2128 3.4677 H 0 0 0 0 0 0 -3.6568 3.6667 4.3706 H 0 0 0 0 0 0 -3.1648 2.1752 5.1629 H 0 0 0 0 0 0 -2.0414 3.5284 5.1076 H 0 0 0 0 0 0 -0.1763 8.0351 -1.1506 H 0 0 0 0 0 0 -1.6746 7.1630 -0.9672 H 0 0 0 0 0 0 1.1307 6.1604 -0.2348 H 0 0 0 0 0 0 0.0810 5.5360 -1.4975 H 0 0 0 0 0 0 -2.8972 9.0059 2.3118 H 0 0 0 0 0 0 -3.4431 10.1354 4.4504 H 0 0 0 0 0 0 -2.2040 9.5341 6.5249 H 0 0 0 0 0 0 -0.4238 7.8284 6.4577 H 0 0 0 0 0 0 0.7637 6.1811 3.5035 H 0 0 0 0 0 0 0.9891 6.4846 5.1640 H 0 0 0 0 0 0 1 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 14 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 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 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 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00164865 > 53.6613 > 3.81757e-05 > 1 > ZINC00164865-396 $$$$ ZINC00165974 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.4374 0.1557 0.8815 C 0 0 0 0 0 0 0.0017 0.3629 0.5192 C 0 0 0 0 0 0 1.0836 -0.5562 0.6358 C 0 0 0 0 0 0 2.1379 0.1547 0.1373 C 0 0 0 0 0 0 1.7053 1.4163 -0.2030 N 0 0 0 0 0 0 0.3838 1.5387 0.0339 N 0 0 0 0 0 0 2.4451 2.5381 -0.7430 C 0 0 0 0 0 0 3.4449 -0.2141 0.0748 N 0 0 0 0 0 0 3.9984 -1.3797 -0.3666 C 0 0 0 0 0 0 3.1461 -2.6283 -1.0960 S 0 0 0 0 0 0 5.3422 -1.3033 -0.1428 N 0 0 0 0 0 0 6.3456 -2.1857 -0.3428 C 0 0 0 0 0 0 6.2490 -3.3539 -0.7118 O 0 0 0 0 0 0 7.6921 -1.6375 0.0373 C 0 0 0 0 0 0 8.0529 -0.3033 -0.2710 C 0 0 0 0 0 0 9.3229 0.1911 0.0873 C 0 0 0 0 0 0 10.2445 -0.6442 0.7465 C 0 0 0 0 0 0 9.9011 -1.9776 1.0390 C 0 0 0 0 0 0 8.6322 -2.4731 0.6800 C 0 0 0 0 0 0 -2.0845 0.3305 0.0219 H 0 0 0 0 0 0 -1.6148 -0.8617 1.2295 H 0 0 0 0 0 0 -1.7431 0.8388 1.6738 H 0 0 0 0 0 0 1.0772 -1.5698 1.0093 H 0 0 0 0 0 0 3.0439 2.9956 0.0440 H 0 0 0 0 0 0 3.0965 2.1971 -1.5477 H 0 0 0 0 0 0 1.7578 3.2843 -1.1441 H 0 0 0 0 0 0 4.0708 0.5320 0.3224 H 0 0 0 0 0 0 5.6872 -0.4575 0.2712 H 0 0 0 0 0 0 7.3726 0.3465 -0.8024 H 0 0 0 0 0 0 9.5976 1.2086 -0.1527 H 0 0 0 0 0 0 11.2205 -0.2669 1.0172 H 0 0 0 0 0 0 10.6128 -2.6238 1.5332 H 0 0 0 0 0 0 8.3776 -3.5017 0.8989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00165974 > 5.05127 > 8.54414e-05 > 1 > ZINC00165974-397 $$$$ ZINC00166050 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.1279 0.1346 0.6845 C 0 0 0 0 0 0 6.0789 -0.9409 0.3911 C 0 0 0 0 0 0 4.8115 -0.3205 0.2579 O 0 0 0 0 0 0 3.7050 -1.0766 0.1210 C 0 0 0 0 0 0 3.7526 -2.3038 0.0300 O 0 0 0 0 0 0 2.4483 -0.2606 0.0823 C 0 0 0 0 0 0 1.2176 -0.7921 -0.1402 C 0 0 0 0 0 0 0.0964 0.0489 -0.2053 N 0 0 0 0 0 0 0.1178 1.3886 -0.1606 C 0 0 0 0 0 0 -0.9008 2.0564 -0.2508 O 0 0 0 0 0 0 1.3319 1.9447 -0.0842 N 0 0 0 0 0 0 2.5710 1.2569 0.2894 C 0 0 1 0 0 0 3.3309 1.6294 -0.3991 H 0 0 0 0 0 0 2.9591 1.6303 1.7173 C 0 0 0 0 0 0 2.1206 1.2920 2.8027 C 0 0 0 0 0 0 2.4857 1.6354 4.1188 C 0 0 0 0 0 0 3.6925 2.3218 4.3576 C 0 0 0 0 0 0 4.5298 2.6650 3.2803 C 0 0 0 0 0 0 4.1638 2.3229 1.9644 C 0 0 0 0 0 0 4.0587 2.6579 5.6265 O 0 0 0 0 0 0 0.8442 -2.2534 -0.3608 C 0 0 0 0 0 0 0.6229 -3.1131 1.1829 Cl 0 0 0 0 0 0 8.1175 -0.3092 0.7934 H 0 0 0 0 0 0 7.1758 0.8675 -0.1209 H 0 0 0 0 0 0 6.8958 0.6638 1.6093 H 0 0 0 0 0 0 6.0547 -1.6700 1.2026 H 0 0 0 0 0 0 6.3271 -1.4764 -0.5263 H 0 0 0 0 0 0 -0.8139 -0.3755 -0.2955 H 0 0 0 0 0 0 1.3442 2.9529 -0.0869 H 0 0 0 0 0 0 1.1936 0.7641 2.6306 H 0 0 0 0 0 0 1.8319 1.3659 4.9351 H 0 0 0 0 0 0 5.4548 3.1916 3.4651 H 0 0 0 0 0 0 4.8192 2.5885 1.1479 H 0 0 0 0 0 0 3.4318 2.3966 6.2828 H 0 0 0 0 0 0 -0.0957 -2.3401 -0.9068 H 0 0 0 0 0 0 1.5820 -2.7912 -0.9559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00166050 > 12_S_11_6_14_13 > -3.01113 > 7.77508e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00166050-398 $$$$ ZINC00167632 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2887 3.9189 0.0082 C 0 0 0 0 0 0 1.6208 3.1267 0.0047 C 0 0 0 0 0 0 2.3975 3.5326 1.2738 C 0 0 0 0 0 0 2.3960 3.5426 -1.2621 C 0 0 0 0 0 0 1.3911 1.6636 -0.0006 N 0 0 0 0 0 0 2.2858 0.5950 -0.0074 C 0 0 0 0 0 0 1.5634 -0.5692 -0.0066 C 0 0 0 0 0 0 0.2055 -0.1283 -0.0062 C 0 0 0 0 0 0 0.1245 1.1933 0.0056 N 0 0 0 0 0 0 -1.0459 -0.9046 -0.0101 C 0 0 0 0 0 0 -1.1600 -2.1095 -0.7414 C 0 0 0 0 0 0 -2.3627 -2.8442 -0.7295 C 0 0 0 0 0 0 -3.4655 -2.3811 0.0107 C 0 0 0 0 0 0 -3.3661 -1.1817 0.7383 C 0 0 0 0 0 0 -2.1632 -0.4479 0.7268 C 0 0 0 0 0 0 -4.6200 -3.0869 0.0208 F 0 0 0 0 0 0 2.0549 -1.8984 0.0059 C 0 0 0 0 0 0 2.4560 -2.9845 0.0139 N 0 0 0 0 0 0 3.6638 0.8015 -0.0094 N 0 0 0 0 0 0 -0.3137 3.6876 0.8879 H 0 0 0 0 0 0 0.4612 4.9953 0.0106 H 0 0 0 0 0 0 -0.3155 3.6916 -0.8713 H 0 0 0 0 0 0 3.3906 3.0890 1.3172 H 0 0 0 0 0 0 2.5291 4.6137 1.3293 H 0 0 0 0 0 0 1.8633 3.2226 2.1729 H 0 0 0 0 0 0 1.8612 3.2385 -2.1629 H 0 0 0 0 0 0 2.5264 4.6241 -1.3099 H 0 0 0 0 0 0 3.3897 3.1006 -1.3098 H 0 0 0 0 0 0 -0.3307 -2.4781 -1.3266 H 0 0 0 0 0 0 -2.4442 -3.7638 -1.2900 H 0 0 0 0 0 0 -4.2150 -0.8264 1.3034 H 0 0 0 0 0 0 -2.0969 0.4740 1.2870 H 0 0 0 0 0 0 4.3413 0.0516 -0.0095 H 0 0 0 0 0 0 4.0684 1.7260 -0.0060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 17 18 3 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00167632 > 24.9616 > 0.000100189 > 1 > ZINC00167632-399 $$$$ ZINC00167789 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.9391 0.8963 0.2210 C 0 0 0 0 0 0 -3.9928 0.3807 1.1271 C 0 0 0 0 0 0 -2.6355 0.7380 1.0098 C 0 0 0 0 0 0 -2.2129 1.6015 -0.0272 C 0 0 0 0 0 0 -3.1699 2.1329 -0.9170 C 0 0 0 0 0 0 -4.5274 1.7755 -0.7989 C 0 0 0 0 0 0 -0.8668 2.0327 -0.1608 N 0 0 0 0 0 0 0.2874 1.3147 -0.1258 C 0 0 0 0 0 0 0.4833 -0.3250 0.0627 S 0 0 0 0 0 0 1.3723 2.1044 -0.3081 N 0 0 0 0 0 0 1.3576 3.4544 -0.5063 N 0 0 0 0 0 0 2.4724 4.0851 -0.6586 C 0 0 0 0 0 0 3.8154 3.3719 -0.6168 C 0 0 0 0 0 0 5.0542 4.2868 -0.6939 C 0 0 0 0 0 0 5.2174 5.2474 0.4975 C 0 0 0 0 0 0 4.4294 6.5565 0.3455 C 0 0 0 0 0 0 2.9035 6.3792 0.3237 C 0 0 0 0 0 0 2.3841 5.5750 -0.8821 C 0 0 0 0 0 0 -5.9800 0.6203 0.3112 H 0 0 0 0 0 0 -4.3054 -0.2885 1.9152 H 0 0 0 0 0 0 -1.9239 0.3452 1.7214 H 0 0 0 0 0 0 -2.8668 2.8089 -1.7030 H 0 0 0 0 0 0 -5.2531 2.1761 -1.4915 H 0 0 0 0 0 0 -0.7309 3.0012 -0.4112 H 0 0 0 0 0 0 2.2797 1.6607 -0.3029 H 0 0 0 0 0 0 3.8867 2.7758 0.2943 H 0 0 0 0 0 0 3.8645 2.6669 -1.4479 H 0 0 0 0 0 0 5.0780 4.8350 -1.6368 H 0 0 0 0 0 0 5.9313 3.6386 -0.7207 H 0 0 0 0 0 0 6.2738 5.5051 0.5877 H 0 0 0 0 0 0 4.9556 4.7481 1.4317 H 0 0 0 0 0 0 4.7524 7.0776 -0.5569 H 0 0 0 0 0 0 4.6895 7.2161 1.1747 H 0 0 0 0 0 0 2.4562 7.3733 0.2860 H 0 0 0 0 0 0 2.5554 5.9391 1.2601 H 0 0 0 0 0 0 2.9057 5.8574 -1.7967 H 0 0 0 0 0 0 1.3419 5.8537 -1.0487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00167789 > 16.0202 > 8.21458e-05 > 1 > ZINC00167789-400 $$$$ ZINC00168076 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.8118 1.0028 1.1213 C 0 0 0 0 0 0 2.1563 0.7292 0.8040 C 0 0 0 0 0 0 2.8053 1.4666 -0.2059 C 0 0 0 0 0 0 2.1080 2.4735 -0.8987 C 0 0 0 0 0 0 0.7633 2.7470 -0.5838 C 0 0 0 0 0 0 0.1105 2.0160 0.4324 C 0 0 0 0 0 0 -1.3400 2.3259 0.7905 C 0 0 0 0 0 0 -1.4874 3.3820 1.8972 C 0 0 0 0 0 0 -2.6158 3.6453 2.3051 O 0 0 0 0 0 0 -0.3574 3.9617 2.3433 N 0 0 0 0 0 0 -0.1563 4.9599 3.3351 C 0 0 0 0 0 0 -1.1704 5.4158 4.2234 C 0 0 0 0 0 0 -0.8924 6.4055 5.1916 C 0 0 0 0 0 0 0.4096 6.9269 5.2600 C 0 0 0 0 0 0 1.4058 6.4838 4.4018 C 0 0 0 0 0 0 1.1487 5.4996 3.4324 C 0 0 0 0 0 0 2.7123 7.1812 4.6637 C 0 0 0 0 0 0 2.3421 8.2867 5.6821 C 0 0 0 0 0 0 0.9191 7.9779 6.2071 C 0 0 0 0 0 0 4.1073 1.2147 -0.5193 O 0 0 0 0 0 0 0.3228 0.4337 1.8996 H 0 0 0 0 0 0 2.6788 -0.0477 1.3426 H 0 0 0 0 0 0 2.6063 3.0356 -1.6756 H 0 0 0 0 0 0 0.2394 3.5227 -1.1245 H 0 0 0 0 0 0 -1.8720 2.6748 -0.0952 H 0 0 0 0 0 0 -1.8420 1.4126 1.1119 H 0 0 0 0 0 0 0.4743 3.6394 1.8702 H 0 0 0 0 0 0 -2.1730 5.0189 4.1877 H 0 0 0 0 0 0 -1.6655 6.7496 5.8627 H 0 0 0 0 0 0 1.9412 5.1711 2.7759 H 0 0 0 0 0 0 3.4205 6.4704 5.0908 H 0 0 0 0 0 0 3.1373 7.5905 3.7466 H 0 0 0 0 0 0 3.0762 8.3920 6.4812 H 0 0 0 0 0 0 2.3094 9.2397 5.1526 H 0 0 0 0 0 0 0.2776 8.8599 6.2063 H 0 0 0 0 0 0 0.9488 7.5679 7.2171 H 0 0 0 0 0 0 4.4861 0.4984 -0.0341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00168076 > 15.315 > 0.000148227 > 1 > ZINC00168076-401 $$$$ ZINC00169221 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4768 1.6171 -0.0380 C 0 0 0 0 0 0 1.0586 2.1246 0.0774 C 0 0 0 0 0 0 0.6452 3.4238 -0.1089 C 0 0 0 0 0 0 -0.7365 3.4971 0.0810 N 0 0 0 0 0 0 -1.1843 2.2238 0.3853 C 0 0 0 0 0 0 -0.1143 1.3754 0.3931 C 0 0 0 0 0 0 -0.1454 -0.0574 0.6704 C 0 0 0 0 0 0 -0.1679 -1.1947 0.8904 N 0 0 0 0 0 0 -2.5142 1.8895 0.6316 N 0 0 0 0 0 0 -1.5572 4.6995 -0.0221 C 0 0 0 0 0 0 -1.7601 5.1371 -1.4656 C 0 0 0 0 0 0 -1.4763 6.4630 -1.8536 C 0 0 0 0 0 0 -1.6659 6.8711 -3.1887 C 0 0 0 0 0 0 -2.1459 5.9556 -4.1581 C 0 0 0 0 0 0 -2.4296 4.6342 -3.7609 C 0 0 0 0 0 0 -2.2415 4.2248 -2.4272 C 0 0 0 0 0 0 -2.3596 6.2678 -5.4827 O 0 0 0 0 0 0 -2.0774 7.5909 -5.9135 C 0 0 0 0 0 0 1.4504 4.6346 -0.4670 C 0 0 0 0 0 0 2.9113 1.9246 -0.9893 H 0 0 0 0 0 0 3.0882 2.0239 0.7675 H 0 0 0 0 0 0 2.5246 0.5294 0.0151 H 0 0 0 0 0 0 -2.7948 0.9408 0.8441 H 0 0 0 0 0 0 -3.2890 2.5340 0.5848 H 0 0 0 0 0 0 -2.5298 4.5216 0.4354 H 0 0 0 0 0 0 -1.0876 5.4916 0.5605 H 0 0 0 0 0 0 -1.1094 7.1758 -1.1297 H 0 0 0 0 0 0 -1.4357 7.8937 -3.4444 H 0 0 0 0 0 0 -2.7943 3.9263 -4.4909 H 0 0 0 0 0 0 -2.4601 3.2041 -2.1457 H 0 0 0 0 0 0 -2.6978 8.3208 -5.3917 H 0 0 0 0 0 0 -1.0253 7.8409 -5.7703 H 0 0 0 0 0 0 -2.2940 7.6761 -6.9783 H 0 0 0 0 0 0 1.1671 5.0123 -1.4499 H 0 0 0 0 0 0 1.3095 5.4330 0.2612 H 0 0 0 0 0 0 2.5155 4.4063 -0.4987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00169221 > 32.2924 > 0.000102367 > 1 > ZINC00169221-402 $$$$ ZINC00169549 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0501 7.9336 4.6646 C 0 0 0 0 0 0 -3.1330 7.2251 4.0807 O 0 0 0 0 0 0 -3.0418 5.8533 3.9945 C 0 0 0 0 0 0 -4.1292 5.1779 3.4063 C 0 0 0 0 0 0 -4.1234 3.7763 3.2757 C 0 0 0 0 0 0 -3.0205 3.0257 3.7322 C 0 0 0 0 0 0 -1.9285 3.6927 4.3249 C 0 0 0 0 0 0 -1.9364 5.0954 4.4553 C 0 0 0 0 0 0 -3.0112 1.5109 3.5895 C 0 0 0 0 0 0 -3.2500 1.0892 2.2149 N 0 0 0 0 0 0 -2.3766 1.2571 1.1425 C 0 0 0 0 0 0 -2.9385 0.7418 0.0058 C 0 0 0 0 0 0 -4.2076 0.2206 0.3852 C 0 0 0 0 0 0 -4.3759 0.4449 1.7244 C 0 0 0 0 0 0 -5.4872 0.1019 2.4909 N 0 0 0 0 0 0 -5.1453 -0.4283 -0.5243 C 0 0 0 0 0 0 -5.8885 -0.9435 -1.2484 N 0 0 0 0 0 0 -2.2594 0.7720 -1.3414 C 0 0 0 0 0 0 -1.0886 1.7808 -1.3469 C 0 0 0 0 0 0 -0.2257 1.7065 -0.0648 C 0 0 0 0 0 0 -1.0458 1.9338 1.2235 C 0 0 0 0 0 0 -2.2726 9.0006 4.6567 H 0 0 0 0 0 0 -1.8935 7.6375 5.7027 H 0 0 0 0 0 0 -1.1273 7.7854 4.1021 H 0 0 0 0 0 0 -4.9766 5.7446 3.0490 H 0 0 0 0 0 0 -4.9648 3.2779 2.8147 H 0 0 0 0 0 0 -1.0762 3.1329 4.6814 H 0 0 0 0 0 0 -1.0810 5.5674 4.9133 H 0 0 0 0 0 0 -3.7723 1.0871 4.2437 H 0 0 0 0 0 0 -2.0574 1.0965 3.9158 H 0 0 0 0 0 0 -5.5979 0.3093 3.4719 H 0 0 0 0 0 0 -6.2905 -0.3618 2.0866 H 0 0 0 0 0 0 -2.9814 1.0195 -2.1206 H 0 0 0 0 0 0 -1.8892 -0.2313 -1.5553 H 0 0 0 0 0 0 -1.4976 2.7893 -1.4227 H 0 0 0 0 0 0 -0.4738 1.6340 -2.2354 H 0 0 0 0 0 0 0.2237 0.7136 -0.0201 H 0 0 0 0 0 0 0.6025 2.4140 -0.1121 H 0 0 0 0 0 0 -0.4831 1.5859 2.0898 H 0 0 0 0 0 0 -1.2053 3.0040 1.3631 H 0 0 0 0 0 0 1 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 14 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 12 18 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00169549 > 36.2725 > 9.51555e-05 > 1 > ZINC00169549-403 $$$$ ZINC00169728 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2325 -0.8718 -3.5576 C 0 0 0 0 0 0 0.1360 -0.7770 -2.9693 C 0 0 0 0 0 0 0.5190 -0.3811 -1.7133 C 0 0 0 0 0 0 1.9533 -0.4850 -1.6532 C 0 0 0 0 0 0 2.9354 -0.2523 -0.6607 C 0 0 0 0 0 0 4.3067 -0.4441 -0.9301 C 0 0 0 0 0 0 4.7272 -0.8787 -2.2019 C 0 0 0 0 0 0 3.7740 -1.1269 -3.2071 C 0 0 0 0 0 0 2.4093 -0.9331 -2.9278 C 0 0 0 0 0 0 1.2727 -1.0969 -3.6945 N 0 0 0 0 0 0 1.2528 -1.4172 -4.6505 H 0 0 0 0 0 0 -0.4526 0.1609 -0.3587 S 0 0 0 0 0 0 0.0444 1.8910 -0.1019 C 0 0 0 0 0 0 -0.5563 2.4344 1.1573 C 0 0 0 0 0 0 0.1737 2.7712 2.2237 N 0 0 0 0 0 0 -0.7297 3.2165 3.1625 N 0 0 0 0 0 0 -1.9252 3.1096 2.5825 C 0 0 0 0 0 0 -1.8814 2.6383 1.3216 N 0 0 0 0 0 0 -2.9847 2.4022 0.4050 C 0 0 0 0 0 0 -3.4699 3.5587 3.4098 S 0 0 0 0 0 0 -1.4479 -0.0038 -4.1807 H 0 0 0 0 0 0 -1.3381 -1.7679 -4.1693 H 0 0 0 0 0 0 -1.9900 -0.9164 -2.7742 H 0 0 0 0 0 0 2.6222 0.0689 0.3218 H 0 0 0 0 0 0 5.0381 -0.2608 -0.1546 H 0 0 0 0 0 0 5.7797 -1.0259 -2.4020 H 0 0 0 0 0 0 4.0926 -1.4658 -4.1811 H 0 0 0 0 0 0 1.1301 1.9571 -0.0348 H 0 0 0 0 0 0 -0.2624 2.5005 -0.9515 H 0 0 0 0 0 0 -3.4605 1.4520 0.6492 H 0 0 0 0 0 0 -3.7203 3.2022 0.4903 H 0 0 0 0 0 0 -2.6323 2.3677 -0.6252 H 0 0 0 0 0 0 -2.8773 3.8849 4.5617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00169728 > 3.24078 > 0.000164834 > 1 > ZINC00169728-404 $$$$ ZINC00172006 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.0717 11.9196 0.4952 C 0 0 0 0 0 0 -1.5100 11.4575 0.2465 C 0 0 0 0 0 0 -1.5231 10.0499 0.0901 O 0 0 0 0 0 0 -2.6920 9.4229 -0.1469 C 0 0 0 0 0 0 -3.7779 9.9878 -0.2439 O 0 0 0 0 0 0 -2.5053 8.0538 -0.2729 N 0 0 0 0 0 0 -1.3030 7.4353 -0.1526 N 0 0 0 0 0 0 -1.2629 6.1654 -0.3510 C 0 0 0 0 0 0 -0.0087 5.3668 -0.2616 C 0 0 0 0 0 0 -0.0555 3.9533 -0.0339 C 0 0 0 0 0 0 -1.2699 3.2424 0.1767 C 0 0 0 0 0 0 -1.2760 1.8512 0.3931 C 0 0 0 0 0 0 -0.0693 1.1335 0.4093 C 0 0 0 0 0 0 1.1448 1.8126 0.2153 C 0 0 0 0 0 0 1.1566 3.2065 -0.0001 C 0 0 0 0 0 0 2.3962 3.8450 -0.1776 C 0 0 0 0 0 0 2.4482 5.2295 -0.3848 C 0 0 0 0 0 0 1.2672 5.9886 -0.4261 C 0 0 0 0 0 0 1.4181 7.3307 -0.6425 O 0 0 0 0 0 0 0.3357 11.4605 1.3961 H 0 0 0 0 0 0 0.5748 11.6515 -0.3406 H 0 0 0 0 0 0 -0.0279 13.0014 0.6201 H 0 0 0 0 0 0 -1.9102 11.9333 -0.6499 H 0 0 0 0 0 0 -2.1491 11.7425 1.0835 H 0 0 0 0 0 0 -3.3227 7.4955 -0.4671 H 0 0 0 0 0 0 -2.1857 5.6480 -0.6100 H 0 0 0 0 0 0 -2.2299 3.7318 0.1926 H 0 0 0 0 0 0 -2.2112 1.3333 0.5510 H 0 0 0 0 0 0 -0.0734 0.0659 0.5761 H 0 0 0 0 0 0 2.0706 1.2556 0.2360 H 0 0 0 0 0 0 3.3159 3.2790 -0.1509 H 0 0 0 0 0 0 3.4036 5.7167 -0.5168 H 0 0 0 0 0 0 0.5905 7.7917 -0.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC00172006 > 14.6226 > 5.41851e-05 > 1 > ZINC00172006-405 $$$$ ZINC00172324 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.7415 1.9721 -0.0544 C 0 0 0 0 0 0 5.8774 0.7304 -0.0392 C 0 0 0 0 0 0 4.4746 0.8161 -0.0011 C 0 0 0 0 0 0 3.6834 -0.3690 0.0177 C 0 0 0 0 0 0 2.3012 0.0719 0.0029 C 0 0 0 0 0 0 1.0331 -0.5581 -0.0290 C 0 0 0 0 0 0 -0.1604 0.1901 -0.0290 C 0 0 0 0 0 0 -0.1121 1.5952 -0.0012 C 0 0 0 0 0 0 1.1318 2.2503 0.0207 C 0 0 0 0 0 0 2.3231 1.4987 0.0184 C 0 0 0 0 0 0 3.6422 1.9289 0.0236 N 0 0 0 0 0 0 3.9455 2.8907 0.0248 H 0 0 0 0 0 0 4.3840 -1.6068 0.0306 C 0 0 0 0 0 0 5.7980 -1.5827 -0.0639 C 0 0 0 0 0 0 6.5223 -0.4467 -0.0825 N 0 0 0 0 0 0 6.6323 -2.8516 -0.1717 C 0 0 0 0 0 0 5.8442 -4.1189 -0.5751 C 0 0 0 0 0 0 4.5340 -4.1700 0.2355 C 0 0 0 0 0 0 3.6301 -2.9318 0.0754 C 0 0 1 0 0 0 3.0810 -3.0172 -0.8637 H 0 0 0 0 0 0 2.6952 -2.9863 1.1302 O 0 0 0 0 0 0 5.5569 -4.1218 -2.0929 C 0 0 0 0 0 0 6.6866 -5.3694 -0.2466 C 0 0 0 0 0 0 6.5483 2.5750 0.8322 H 0 0 0 0 0 0 7.8010 1.7147 -0.0675 H 0 0 0 0 0 0 6.5246 2.5689 -0.9398 H 0 0 0 0 0 0 0.9731 -1.6348 -0.0561 H 0 0 0 0 0 0 -1.1130 -0.3189 -0.0503 H 0 0 0 0 0 0 -1.0276 2.1687 -0.0007 H 0 0 0 0 0 0 1.1685 3.3294 0.0355 H 0 0 0 0 0 0 7.4584 -2.6833 -0.8644 H 0 0 0 0 0 0 7.0888 -2.9966 0.8081 H 0 0 0 0 0 0 3.9644 -5.0698 -0.0026 H 0 0 0 0 0 0 4.8068 -4.2663 1.2880 H 0 0 0 0 0 0 3.1311 -2.7083 1.9215 H 0 0 0 0 0 0 6.4808 -4.1388 -2.6723 H 0 0 0 0 0 0 4.9709 -4.9933 -2.3871 H 0 0 0 0 0 0 5.0035 -3.2351 -2.4045 H 0 0 0 0 0 0 6.9177 -5.4326 0.8176 H 0 0 0 0 0 0 6.1628 -6.2864 -0.5200 H 0 0 0 0 0 0 7.6354 -5.3626 -0.7848 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 15 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 13 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 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00172324 > 19_R_21_13_18_20 > -1.89702 > 7.14428e-05 > 1 > 19_R_21_13_18_20 > 19_R_21_13_18_20 > ZINC00172324-406 $$$$ ZINC00172332 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.4062 2.1167 -5.0954 C 0 0 0 0 0 0 -1.7179 1.8438 -3.7762 C 0 0 0 0 0 0 -0.3845 1.4010 -3.7249 C 0 0 0 0 0 0 0.2425 1.1560 -2.4689 C 0 0 0 0 0 0 1.5744 0.6684 -2.7745 C 0 0 0 0 0 0 2.6861 0.2098 -2.0262 C 0 0 0 0 0 0 3.8774 -0.2015 -2.6553 C 0 0 0 0 0 0 3.9831 -0.1672 -4.0571 C 0 0 0 0 0 0 2.8931 0.2735 -4.8284 C 0 0 0 0 0 0 1.7027 0.6819 -4.1957 C 0 0 0 0 0 0 0.5142 1.1339 -4.7509 N 0 0 0 0 0 0 0.3277 1.2327 -5.7371 H 0 0 0 0 0 0 -0.5327 1.4143 -1.3046 C 0 0 0 0 0 0 -1.8846 1.8073 -1.4679 C 0 0 0 0 0 0 -2.4541 2.0299 -2.6686 N 0 0 0 0 0 0 -2.8291 1.9978 -0.2891 C 0 0 0 0 0 0 -2.3566 1.3575 1.0362 C 0 0 0 0 0 0 -0.8611 1.6733 1.2369 C 0 0 0 0 0 0 0.0542 1.2073 0.0877 C 0 0 2 0 0 0 0.2401 0.1378 0.1987 H 0 0 0 0 0 0 1.2814 1.8805 0.2625 O 0 0 0 0 0 0 -3.1585 1.9609 2.2085 C 0 0 0 0 0 0 -2.6039 -0.1673 1.0232 C 0 0 0 0 0 0 -1.8636 2.8808 -5.6512 H 0 0 0 0 0 0 -2.4441 1.2069 -5.6937 H 0 0 0 0 0 0 -3.4273 2.4672 -4.9421 H 0 0 0 0 0 0 2.6247 0.1702 -0.9499 H 0 0 0 0 0 0 4.7098 -0.5432 -2.0575 H 0 0 0 0 0 0 4.8970 -0.4822 -4.5392 H 0 0 0 0 0 0 2.9724 0.2935 -5.9051 H 0 0 0 0 0 0 -2.9378 3.0754 -0.1608 H 0 0 0 0 0 0 -3.8200 1.6273 -0.5562 H 0 0 0 0 0 0 -0.4998 1.2606 2.1803 H 0 0 0 0 0 0 -0.7684 2.7563 1.3366 H 0 0 0 0 0 0 1.1705 2.7714 -0.0335 H 0 0 0 0 0 0 -4.2280 1.7783 2.0946 H 0 0 0 0 0 0 -2.8539 1.5308 3.1635 H 0 0 0 0 0 0 -3.0194 3.0404 2.2796 H 0 0 0 0 0 0 -2.1030 -0.6541 0.1856 H 0 0 0 0 0 0 -2.2435 -0.6384 1.9384 H 0 0 0 0 0 0 -3.6664 -0.3969 0.9343 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 15 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 13 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 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00172332 > 19_S_21_13_18_20 > -1.89702 > 0.000125094 > 1 > 19_S_21_13_18_20 > 19_S_21_13_18_20 > ZINC00172332-407 $$$$ ZINC00173761 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.0934 -0.4673 -1.2633 C 0 0 0 0 0 0 -1.2977 -0.8237 0.0074 C 0 0 0 0 0 0 -1.1088 -2.3556 0.0292 C 0 0 0 0 0 0 -2.1182 -0.4346 1.2526 C 0 0 0 0 0 0 0.0349 -0.0538 0.0105 C 0 0 0 0 0 0 1.2899 -0.7124 0.0309 C 0 0 0 0 0 0 2.4887 0.0248 0.0328 C 0 0 0 0 0 0 2.4377 1.4268 0.0149 C 0 0 0 0 0 0 1.1977 2.1335 -0.0058 C 0 0 0 0 0 0 0.0136 1.3625 -0.0077 C 0 0 0 0 0 0 1.4915 3.5411 -0.0209 C 0 0 0 0 0 0 2.8513 3.6525 -0.0080 C 0 0 0 0 0 0 3.4222 2.3947 0.0107 N 0 0 0 0 0 0 4.4234 2.2715 0.0144 H 0 0 0 0 0 0 3.6396 4.8740 -0.0285 C 0 0 0 0 0 0 4.9135 4.8531 -0.0865 N 0 0 0 0 0 0 5.4356 6.1851 -0.1389 O 0 0 0 0 0 0 2.7863 6.1559 0.0106 C 0 0 0 0 0 0 1.3332 5.9608 0.5338 C 0 0 0 0 0 0 0.5923 4.7349 -0.0453 C 0 0 0 0 0 0 -1.5251 -0.7111 -2.1617 H 0 0 0 0 0 0 -3.0346 -1.0157 -1.3116 H 0 0 0 0 0 0 -2.3394 0.5931 -1.3125 H 0 0 0 0 0 0 -0.5750 -2.6830 0.9222 H 0 0 0 0 0 0 -2.0689 -2.8728 0.0266 H 0 0 0 0 0 0 -0.5579 -2.7060 -0.8444 H 0 0 0 0 0 0 -2.3649 0.6266 1.2694 H 0 0 0 0 0 0 -3.0602 -0.9819 1.2966 H 0 0 0 0 0 0 -1.5677 -0.6548 2.1680 H 0 0 0 0 0 0 1.3623 -1.7891 0.0451 H 0 0 0 0 0 0 3.4383 -0.4874 0.0479 H 0 0 0 0 0 0 -0.9277 1.8878 -0.0239 H 0 0 0 0 0 0 6.3693 6.0346 -0.1859 H 0 0 0 0 0 0 3.2746 6.9082 0.6300 H 0 0 0 0 0 0 2.7553 6.5601 -1.0011 H 0 0 0 0 0 0 1.3895 5.8346 1.6163 H 0 0 0 0 0 0 0.7481 6.8665 0.3716 H 0 0 0 0 0 0 -0.3212 4.5448 0.5192 H 0 0 0 0 0 0 0.2863 4.9412 -1.0716 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 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 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 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 20 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00173761 > 1.27427 > 8.70892e-05 > 1 > ZINC00173761-408 $$$$ ZINC00173989 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.8824 6.2662 1.3944 C 0 0 0 0 0 0 0.2052 5.3774 0.8160 C 0 0 0 0 0 0 1.4321 6.0189 0.5326 C 0 0 0 0 0 0 2.5495 5.2895 0.0998 C 0 0 0 0 0 0 2.4547 3.8992 -0.0306 C 0 0 0 0 0 0 1.2403 3.2402 0.2392 C 0 0 0 0 0 0 0.0703 3.9659 0.6098 C 0 0 0 0 0 0 -1.2218 3.1324 0.8588 C 0 0 1 0 0 0 -1.1254 2.8295 1.9027 H 0 0 0 0 0 0 -2.6114 3.7938 0.7332 C 0 0 0 0 0 0 -2.9132 4.2043 -0.7103 C 0 0 0 0 0 0 -2.9158 3.0052 -1.6848 C 0 0 1 0 0 0 -1.7236 2.0334 -1.4667 C 0 0 1 0 0 0 -0.8603 2.3969 -2.0278 H 0 0 0 0 0 0 -1.2794 1.8208 0.0183 C 0 0 1 0 0 0 -1.9964 1.1622 0.5110 H 0 0 0 0 0 0 0.0561 1.1093 0.0249 C 0 0 0 0 0 0 1.2091 1.7815 0.0998 C 0 0 0 0 0 0 -2.2252 0.7001 -2.0707 C 0 0 0 0 0 0 -3.7276 0.6248 -1.7587 C 0 0 0 0 0 0 -4.1179 2.0724 -1.5224 C 0 0 0 0 0 0 -5.2584 2.4404 -1.2500 O 0 0 0 0 0 0 -2.9272 3.5549 -3.1292 C 0 0 0 0 0 0 3.7301 5.9174 -0.1693 O 0 0 0 0 0 0 -1.2633 5.8474 2.3254 H 0 0 0 0 0 0 -0.4970 7.2550 1.6437 H 0 0 0 0 0 0 -1.6939 6.4192 0.6850 H 0 0 0 0 0 0 1.5217 7.0861 0.6712 H 0 0 0 0 0 0 3.3240 3.3372 -0.3391 H 0 0 0 0 0 0 -3.3662 3.0730 1.0503 H 0 0 0 0 0 0 -2.7673 4.6138 1.4236 H 0 0 0 0 0 0 -3.8750 4.7183 -0.7484 H 0 0 0 0 0 0 -2.1712 4.9328 -1.0371 H 0 0 0 0 0 0 0.0562 0.0334 -0.0695 H 0 0 0 0 0 0 2.1509 1.2516 0.0884 H 0 0 0 0 0 0 -1.6912 -0.1709 -1.6918 H 0 0 0 0 0 0 -2.0795 0.7049 -3.1517 H 0 0 0 0 0 0 -3.9186 0.0567 -0.8487 H 0 0 0 0 0 0 -4.3017 0.1873 -2.5750 H 0 0 0 0 0 0 -2.0122 4.1055 -3.3490 H 0 0 0 0 0 0 -3.0186 2.7661 -3.8766 H 0 0 0 0 0 0 -3.7637 4.2387 -3.2812 H 0 0 0 0 0 0 3.6937 6.8538 -0.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 18 1 0 0 0 6 7 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 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00173989 > 8_S_7_15_10_9 > 12_S_21_13_11_23 > 13_R_12_15_19_14 > 15_S_13_8_17_16 > 36.1629 > 9.3642e-05 > 1 > 8_S_7_15_10_9 > 12_S_21_13_11_23 > 13_R_12_15_19_14 > 15_S_13_8_17_16 > 8_S_7_15_10_9 > 12_S_21_13_11_23 > 13_R_12_15_19_14 > 15_S_13_8_17_16 > ZINC00173989-409 $$$$ ZINC00174051 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.0802 4.3517 0.0713 C 0 0 0 0 0 0 1.0545 3.4374 0.1805 N 0 0 0 0 0 0 2.2904 4.0667 0.6397 C 0 0 0 0 0 0 0.9697 2.1204 -0.1422 C 0 0 0 0 0 0 -0.2874 1.4856 -0.2812 C 0 0 0 0 0 0 -0.3769 0.1208 -0.6142 C 0 0 0 0 0 0 0.7934 -0.6363 -0.8360 C 0 0 0 0 0 0 2.0499 -0.0207 -0.6782 C 0 0 0 0 0 0 2.1360 1.3441 -0.3428 C 0 0 0 0 0 0 0.7520 -2.0293 -1.1152 N 0 0 0 0 0 0 0.0513 -2.6895 -2.0804 C 0 0 0 0 0 0 -0.8357 -1.9422 -3.2925 S 0 0 0 0 0 0 0.2394 -4.0234 -1.8771 N 0 0 0 0 0 0 -0.1993 -5.1152 -2.5371 C 0 0 0 0 0 0 -0.9030 -5.1481 -3.5450 O 0 0 0 0 0 0 0.2580 -6.3793 -1.9250 C 0 0 0 0 0 0 0.0300 -7.6786 -2.2885 C 0 0 0 0 0 0 0.7121 -8.4945 -1.3428 C 0 0 0 0 0 0 1.3104 -7.6349 -0.4662 C 0 0 0 0 0 0 1.0453 -6.3419 -0.8051 O 0 0 0 0 0 0 -0.7632 4.2147 0.9106 H 0 0 0 0 0 0 0.2342 5.3960 0.0601 H 0 0 0 0 0 0 -0.6317 4.1763 -0.8537 H 0 0 0 0 0 0 2.9623 4.2453 -0.2008 H 0 0 0 0 0 0 2.1043 5.0227 1.1307 H 0 0 0 0 0 0 2.8037 3.4323 1.3636 H 0 0 0 0 0 0 -1.2059 2.0293 -0.1247 H 0 0 0 0 0 0 -1.3517 -0.3364 -0.7031 H 0 0 0 0 0 0 2.9595 -0.5829 -0.8279 H 0 0 0 0 0 0 3.1166 1.7849 -0.2546 H 0 0 0 0 0 0 1.4006 -2.5703 -0.5683 H 0 0 0 0 0 0 0.7929 -4.2937 -1.0828 H 0 0 0 0 0 0 -0.5611 -7.9912 -3.1382 H 0 0 0 0 0 0 0.7582 -9.5740 -1.3092 H 0 0 0 0 0 0 1.9291 -7.7706 0.4102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC00174051 > 14.1081 > 6.38499e-05 > 1 > ZINC00174051-410 $$$$ ZINC00174901 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.4704 -2.6292 0.1166 C 0 0 0 0 0 0 -2.0031 -2.9463 0.0682 C 0 0 0 0 0 0 -0.8978 -2.0445 0.0345 C 0 0 0 0 0 0 0.1679 -2.9014 -0.0005 C 0 0 0 0 0 0 -0.2723 -4.2139 0.0055 N 0 0 0 0 0 0 -1.6273 -4.2179 0.0582 N 0 0 0 0 0 0 0.4505 -5.4387 -0.0159 C 0 0 0 0 0 0 1.7173 -5.5302 -0.6372 C 0 0 0 0 0 0 2.4196 -6.7515 -0.6548 C 0 0 0 0 0 0 1.8609 -7.8960 -0.0552 C 0 0 0 0 0 0 0.5971 -7.8185 0.5597 C 0 0 0 0 0 0 -0.1045 -6.5969 0.5771 C 0 0 0 0 0 0 1.4827 -2.5408 -0.0194 O 0 0 0 0 0 0 -0.9218 -0.5796 0.0422 C 0 0 0 0 0 0 0.1699 0.0955 0.0145 N 0 0 0 0 0 0 0.0789 1.4448 0.0238 N 0 0 0 0 0 0 1.1473 2.2543 -0.0031 C 0 0 0 0 0 0 2.3052 1.8446 -0.0386 O 0 0 0 0 0 0 0.8696 3.7505 0.0125 C 0 0 0 0 0 0 -3.7708 -2.0361 -0.7468 H 0 0 0 0 0 0 -4.0763 -3.5362 0.1181 H 0 0 0 0 0 0 -3.7192 -2.0670 1.0163 H 0 0 0 0 0 0 2.1589 -4.6670 -1.1118 H 0 0 0 0 0 0 3.3876 -6.8081 -1.1312 H 0 0 0 0 0 0 2.3999 -8.8323 -0.0693 H 0 0 0 0 0 0 0.1633 -8.6951 1.0182 H 0 0 0 0 0 0 -1.0741 -6.5483 1.0512 H 0 0 0 0 0 0 1.5106 -1.5910 0.0029 H 0 0 0 0 0 0 -1.8913 -0.0801 0.0722 H 0 0 0 0 0 0 -0.8507 1.8344 0.0526 H 0 0 0 0 0 0 0.3321 4.0311 0.9179 H 0 0 0 0 0 0 1.8065 4.3080 -0.0130 H 0 0 0 0 0 0 0.2787 4.0396 -0.8563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00174901 > 1.62603 > 0.000143796 > 1 > ZINC00174901-411 $$$$ ZINC00175449 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1048 3.3230 -0.7085 C 0 0 0 0 0 0 -1.3876 2.0116 -0.2878 C 0 0 0 0 0 0 -0.3505 1.1933 0.1948 C 0 0 0 0 0 0 0.9716 1.6751 0.2614 C 0 0 0 0 0 0 1.2687 3.0026 -0.1624 C 0 0 0 0 0 0 0.2143 3.8119 -0.6450 C 0 0 0 0 0 0 2.6201 3.6027 -0.1331 C 0 0 0 0 0 0 3.6583 2.9708 0.2848 N 0 0 0 0 0 0 4.8460 3.6204 0.2656 N 0 0 0 0 0 0 5.9996 3.0676 0.6693 C 0 0 0 0 0 0 6.0712 1.9148 1.0953 O 0 0 0 0 0 0 7.1845 3.9735 0.5560 C 0 0 1 0 0 0 6.9798 5.0082 0.2888 H 0 0 0 0 0 0 8.3426 3.7295 1.5171 C 0 0 0 0 0 0 8.4949 3.4018 0.0562 C 0 0 0 0 0 0 9.5272 4.0417 -0.8444 C 0 0 0 0 0 0 9.9284 2.6492 -1.3436 C 0 0 0 0 0 0 8.8395 2.0233 -0.4662 C 0 0 0 0 0 0 1.9252 0.8220 0.7413 O 0 0 0 0 0 0 -1.9001 3.9536 -1.0798 H 0 0 0 0 0 0 -2.3976 1.6305 -0.3340 H 0 0 0 0 0 0 -0.5677 0.1853 0.5181 H 0 0 0 0 0 0 0.4084 4.8226 -0.9735 H 0 0 0 0 0 0 2.7193 4.6302 -0.4868 H 0 0 0 0 0 0 4.8368 4.5674 -0.0794 H 0 0 0 0 0 0 8.8529 4.6076 1.9063 H 0 0 0 0 0 0 8.2657 2.8958 2.2138 H 0 0 0 0 0 0 9.1112 4.6634 -1.6380 H 0 0 0 0 0 0 10.3338 4.5600 -0.3246 H 0 0 0 0 0 0 10.9373 2.3588 -1.0473 H 0 0 0 0 0 0 9.7652 2.5022 -2.4120 H 0 0 0 0 0 0 9.2279 1.3330 0.2838 H 0 0 0 0 0 0 8.0504 1.5506 -1.0526 H 0 0 0 0 0 0 2.7895 1.2240 0.7535 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00175449 > 12_S_10_15_14_13 > 98.5195 > 8.1877e-05 > 1 > 12_S_10_15_14_13 > 12_S_10_15_14_13 > ZINC00175449-412 $$$$ ZINC00175821 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5991 -4.0811 1.0758 C 0 0 0 0 0 0 -1.2322 -3.0902 2.0702 C 0 0 0 0 0 0 -1.0623 -3.6019 3.5126 C 0 0 0 0 0 0 -2.7395 -2.9885 1.7638 C 0 0 0 0 0 0 -0.5700 -1.7309 1.9289 C 0 0 0 0 0 0 -1.1636 -0.4800 1.5753 C 0 0 0 0 0 0 -0.1125 0.3882 1.5978 C 0 0 0 0 0 0 1.0156 -0.3107 1.9562 N 0 0 0 0 0 0 1.9380 0.0690 2.1127 H 0 0 0 0 0 0 0.7397 -1.6149 2.1547 N 0 0 0 0 0 0 -0.1940 1.8337 1.2869 C 0 0 0 0 0 0 -1.2756 2.4207 1.2884 O 0 0 0 0 0 0 0.9652 2.4203 0.9521 N 0 0 0 0 0 0 1.1082 3.7358 0.6443 N 0 0 0 0 0 0 2.2569 4.1797 0.2609 C 0 0 0 0 0 0 3.4569 3.3604 0.0053 C 0 0 0 0 0 0 4.6885 3.7472 0.5751 C 0 0 0 0 0 0 5.8487 2.9793 0.3527 C 0 0 0 0 0 0 5.7868 1.8241 -0.4500 C 0 0 0 0 0 0 4.5659 1.4411 -1.0373 C 0 0 0 0 0 0 3.4063 2.2090 -0.8150 C 0 0 0 0 0 0 0.4666 -4.2084 1.2698 H 0 0 0 0 0 0 -1.0635 -5.0651 1.1390 H 0 0 0 0 0 0 -0.7021 -3.7278 0.0495 H 0 0 0 0 0 0 -1.4964 -2.9051 4.2302 H 0 0 0 0 0 0 -1.5418 -4.5703 3.6547 H 0 0 0 0 0 0 -0.0085 -3.7167 3.7694 H 0 0 0 0 0 0 -2.9156 -2.6326 0.7481 H 0 0 0 0 0 0 -3.2319 -3.9563 1.8604 H 0 0 0 0 0 0 -3.2379 -2.2993 2.4464 H 0 0 0 0 0 0 -2.1915 -0.2469 1.3394 H 0 0 0 0 0 0 1.8038 1.8673 0.8885 H 0 0 0 0 0 0 2.3601 5.2568 0.1231 H 0 0 0 0 0 0 4.7481 4.6312 1.1948 H 0 0 0 0 0 0 6.7877 3.2777 0.7970 H 0 0 0 0 0 0 6.6780 1.2370 -0.6229 H 0 0 0 0 0 0 4.5215 0.5627 -1.6659 H 0 0 0 0 0 0 2.4795 1.9177 -1.2906 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00175821 > 18.5262 > 7.45573e-05 > 1 > ZINC00175821-413 $$$$ ZINC00175943 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -11.6814 4.5731 -1.7499 C 0 0 0 0 0 0 -10.9598 3.5153 -0.9134 C 0 0 0 0 0 0 -9.7453 3.1802 -1.5684 O 0 0 0 0 0 0 -8.9256 2.2382 -0.9860 C 0 0 0 0 0 0 -7.7287 1.9310 -1.6624 C 0 0 0 0 0 0 -6.8284 0.9814 -1.1429 C 0 0 0 0 0 0 -7.1157 0.3235 0.0697 C 0 0 0 0 0 0 -8.3112 0.6223 0.7539 C 0 0 0 0 0 0 -9.2110 1.5723 0.2320 C 0 0 0 0 0 0 -6.1403 -0.6916 0.6405 C 0 0 0 0 0 0 -4.7337 -0.1370 0.8119 C 0 0 0 0 0 0 -3.6534 -0.6707 0.0908 C 0 0 0 0 0 0 -2.3999 -0.2179 0.2393 N 0 0 0 0 0 0 -2.2366 0.7632 1.1171 C 0 0 0 0 0 0 -3.1705 1.3470 1.8560 N 0 0 0 0 0 0 -4.4148 0.8982 1.7013 C 0 0 0 0 0 0 -5.3367 1.4986 2.4524 N 0 0 0 0 0 0 -0.5846 1.3947 1.3442 S 0 0 0 0 0 0 0.3820 0.3645 0.2038 C 0 0 0 0 0 0 -12.6236 4.8636 -1.2852 H 0 0 0 0 0 0 -11.0693 5.4688 -1.8573 H 0 0 0 0 0 0 -11.9014 4.1961 -2.7489 H 0 0 0 0 0 0 -11.5937 2.6330 -0.8115 H 0 0 0 0 0 0 -10.7585 3.9107 0.0835 H 0 0 0 0 0 0 -7.5005 2.4333 -2.5911 H 0 0 0 0 0 0 -5.9148 0.7658 -1.6773 H 0 0 0 0 0 0 -8.5471 0.1244 1.6835 H 0 0 0 0 0 0 -10.1153 1.7719 0.7859 H 0 0 0 0 0 0 -6.1227 -1.5624 -0.0160 H 0 0 0 0 0 0 -6.4899 -1.0466 1.6112 H 0 0 0 0 0 0 -3.7951 -1.4751 -0.6159 H 0 0 0 0 0 0 -5.0313 2.3605 2.8765 H 0 0 0 0 0 0 -6.2689 1.5204 2.0664 H 0 0 0 0 0 0 0.2940 -0.6877 0.4746 H 0 0 0 0 0 0 1.4335 0.6459 0.2428 H 0 0 0 0 0 0 0.0263 0.4922 -0.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00175943 > -126.512 > 0.000125374 > 1 > ZINC00175943-414 $$$$ ZINC00177986 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0807 6.9932 -1.3017 C 0 0 0 0 0 0 5.3314 7.3147 0.0062 C 0 0 0 0 0 0 5.2596 8.8513 0.1406 C 0 0 0 0 0 0 6.1380 6.7766 1.2044 C 0 0 0 0 0 0 3.9438 6.6494 -0.0201 C 0 0 0 0 0 0 3.8474 5.2426 -0.1387 C 0 0 0 0 0 0 2.5943 4.6020 -0.1693 C 0 0 0 0 0 0 1.4091 5.3570 -0.0879 C 0 0 0 0 0 0 1.4871 6.7597 0.0401 C 0 0 0 0 0 0 2.7430 7.3965 0.0707 C 0 0 0 0 0 0 0.0541 7.7155 0.1785 Cl 0 0 0 0 0 0 0.1950 4.7168 -0.1133 O 0 0 0 0 0 0 -0.5664 4.7633 -1.2614 C 0 0 0 0 0 0 -1.9764 4.7266 -1.1607 C 0 0 0 0 0 0 -2.7305 4.7761 -2.3486 C 0 0 0 0 0 0 -2.0556 4.8578 -3.5765 C 0 0 0 0 0 0 -0.6515 4.8848 -3.5691 C 0 0 0 0 0 0 0.0834 4.8365 -2.4435 N 0 0 0 0 0 0 -2.5849 4.6552 0.0363 N 0 0 0 0 0 0 5.5227 7.3453 -2.1703 H 0 0 0 0 0 0 7.0613 7.4694 -1.3274 H 0 0 0 0 0 0 6.2427 5.9233 -1.4318 H 0 0 0 0 0 0 4.7652 9.1534 1.0647 H 0 0 0 0 0 0 6.2561 9.2942 0.1558 H 0 0 0 0 0 0 4.7248 9.3050 -0.6948 H 0 0 0 0 0 0 6.3019 5.7009 1.1413 H 0 0 0 0 0 0 7.1207 7.2453 1.2664 H 0 0 0 0 0 0 5.6219 6.9726 2.1450 H 0 0 0 0 0 0 4.7392 4.6380 -0.2111 H 0 0 0 0 0 0 2.5376 3.5281 -0.2668 H 0 0 0 0 0 0 2.7508 8.4702 0.1675 H 0 0 0 0 0 0 -3.8100 4.7516 -2.3232 H 0 0 0 0 0 0 -2.6015 4.8979 -4.5067 H 0 0 0 0 0 0 -0.1014 4.9459 -4.4965 H 0 0 0 0 0 0 -2.0159 4.8198 0.8574 H 0 0 0 0 0 0 -3.5539 4.9229 0.1274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00177986 > -18.3311 > 0.000136115 > 1 > ZINC00177986-415 $$$$ ZINC00177986 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.1643 6.8907 -1.2400 C 0 0 0 0 0 0 5.3629 7.3122 0.0075 C 0 0 0 0 0 0 5.3079 8.8553 0.0294 C 0 0 0 0 0 0 6.1101 6.8524 1.2746 C 0 0 0 0 0 0 3.9677 6.6616 -0.0304 C 0 0 0 0 0 0 3.8583 5.2515 -0.0631 C 0 0 0 0 0 0 2.6002 4.6211 -0.0876 C 0 0 0 0 0 0 1.4231 5.3919 -0.0877 C 0 0 0 0 0 0 1.5146 6.8012 -0.0427 C 0 0 0 0 0 0 2.7753 7.4265 -0.0183 C 0 0 0 0 0 0 0.0875 7.7731 -0.0481 Cl 0 0 0 0 0 0 0.2066 4.7541 -0.1168 O 0 0 0 0 0 0 -0.5893 4.8420 -1.2386 C 0 0 0 0 0 0 -1.9927 4.6785 -1.1540 C 0 0 0 0 0 0 -2.7673 4.7887 -2.3309 C 0 0 0 0 0 0 -2.1244 5.0561 -3.5583 C 0 0 0 0 0 0 -0.7219 5.2064 -3.5864 C 0 0 0 0 0 0 -2.5725 4.4240 0.0311 N 0 0 0 0 0 0 5.6556 7.1891 -2.1572 H 0 0 0 0 0 0 7.1520 7.3537 -1.2514 H 0 0 0 0 0 0 6.3218 5.8133 -1.2869 H 0 0 0 0 0 0 4.7873 9.2303 0.9116 H 0 0 0 0 0 0 6.3103 9.2853 0.0524 H 0 0 0 0 0 0 4.8133 9.2579 -0.8553 H 0 0 0 0 0 0 6.2633 5.7735 1.2974 H 0 0 0 0 0 0 7.0962 7.3135 1.3449 H 0 0 0 0 0 0 5.5606 7.1227 2.1772 H 0 0 0 0 0 0 4.7483 4.6377 -0.0555 H 0 0 0 0 0 0 2.5459 3.5414 -0.0934 H 0 0 0 0 0 0 2.7979 8.5050 0.0168 H 0 0 0 0 0 0 -3.8421 4.6702 -2.2986 H 0 0 0 0 0 0 -2.7080 5.1448 -4.4664 H 0 0 0 0 0 0 -0.1538 5.4140 -4.4856 H 0 0 0 0 0 0 -2.0237 4.4214 0.8845 H 0 0 0 0 0 0 -3.5749 4.3950 0.1694 H 0 0 0 0 0 0 -0.0149 5.0923 -2.4395 N 0 3 0 0 0 0 0.9999 5.2046 -2.4633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 36 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00177986 > 34.5878 > 5.75787e-05 > 1 > ZINC00177986-416 $$$$ ZINC00178238 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.4499 -2.6273 -0.0233 C 0 0 0 0 0 0 -1.9827 -2.9509 -0.0192 C 0 0 0 0 0 0 -0.8745 -2.0500 -0.0026 C 0 0 0 0 0 0 0.1856 -2.9165 -0.0029 C 0 0 0 0 0 0 -0.2617 -4.2239 -0.0326 N 0 0 0 0 0 0 -1.6158 -4.2267 -0.0264 N 0 0 0 0 0 0 0.4524 -5.4481 -0.0407 C 0 0 0 0 0 0 1.5951 -5.6191 -0.8540 C 0 0 0 0 0 0 2.2902 -6.8447 -0.8553 C 0 0 0 0 0 0 1.8436 -7.9100 -0.0500 C 0 0 0 0 0 0 0.6979 -7.7514 0.7530 C 0 0 0 0 0 0 0.0031 -6.5259 0.7546 C 0 0 0 0 0 0 1.8683 -2.5301 0.0671 Cl 0 0 0 0 0 0 -0.9193 -0.5839 0.0180 C 0 0 0 0 0 0 0.1420 0.1366 0.0092 N 0 0 0 0 0 0 -0.0243 1.4835 0.0302 N 0 0 0 0 0 0 1.0159 2.4014 0.0243 C 0 0 0 0 0 0 0.8640 3.6201 0.0445 O 0 0 0 0 0 0 2.2102 1.7845 -0.0064 O 0 0 0 0 0 0 3.3905 2.5660 -0.0143 C 0 0 0 0 0 0 -3.7144 -2.0207 -0.8893 H 0 0 0 0 0 0 -4.0602 -3.5308 -0.0576 H 0 0 0 0 0 0 -3.7312 -2.0756 0.8734 H 0 0 0 0 0 0 1.9412 -4.8163 -1.4879 H 0 0 0 0 0 0 3.1646 -6.9679 -1.4779 H 0 0 0 0 0 0 2.3763 -8.8503 -0.0525 H 0 0 0 0 0 0 0.3491 -8.5695 1.3663 H 0 0 0 0 0 0 -0.8788 -6.4097 1.3682 H 0 0 0 0 0 0 -1.9032 -0.1128 0.0399 H 0 0 0 0 0 0 -0.9609 1.8552 0.0532 H 0 0 0 0 0 0 3.4196 3.2147 -0.8906 H 0 0 0 0 0 0 3.4500 3.1867 0.8805 H 0 0 0 0 0 0 4.2655 1.9170 -0.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00178238 > 5.29183 > 0.000109944 > 1 > ZINC00178238-417 $$$$ ZINC00178248 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.5028 -2.6684 0.1110 C 0 0 0 0 0 0 -2.0325 -2.9722 0.0653 C 0 0 0 0 0 0 -0.9354 -2.0603 0.0347 C 0 0 0 0 0 0 0.1377 -2.9076 0.0009 C 0 0 0 0 0 0 -0.2897 -4.2240 0.0052 N 0 0 0 0 0 0 -1.6446 -4.2404 0.0552 N 0 0 0 0 0 0 0.4447 -5.4417 -0.0152 C 0 0 0 0 0 0 1.7120 -5.5212 -0.6369 C 0 0 0 0 0 0 2.4263 -6.7357 -0.6537 C 0 0 0 0 0 0 1.8789 -7.8849 -0.0526 C 0 0 0 0 0 0 0.6147 -7.8192 0.5627 C 0 0 0 0 0 0 -0.0989 -6.6046 0.5791 C 0 0 0 0 0 0 1.4482 -2.5324 -0.0151 O 0 0 0 0 0 0 -0.9727 -0.5951 0.0438 C 0 0 0 0 0 0 0.1114 0.0926 0.0231 N 0 0 0 0 0 0 -0.0082 1.4435 0.0335 N 0 0 0 0 0 0 1.0660 2.3213 0.0163 C 0 0 0 0 0 0 0.9623 3.5445 0.0253 O 0 0 0 0 0 0 2.2358 1.6560 -0.0113 O 0 0 0 0 0 0 3.4454 2.3928 -0.0313 C 0 0 0 0 0 0 -3.8070 -2.0775 -0.7526 H 0 0 0 0 0 0 -4.1007 -3.5807 0.1111 H 0 0 0 0 0 0 -3.7584 -2.1086 1.0103 H 0 0 0 0 0 0 2.1444 -4.6543 -1.1129 H 0 0 0 0 0 0 3.3943 -6.7839 -1.1307 H 0 0 0 0 0 0 2.4267 -8.8162 -0.0662 H 0 0 0 0 0 0 0.1894 -8.6996 1.0219 H 0 0 0 0 0 0 -1.0690 -6.5650 1.0531 H 0 0 0 0 0 0 1.4592 -1.5834 0.0128 H 0 0 0 0 0 0 -1.9476 -0.1055 0.0692 H 0 0 0 0 0 0 -0.9313 1.8498 0.0552 H 0 0 0 0 0 0 3.4957 3.0310 -0.9144 H 0 0 0 0 0 0 3.5314 3.0205 0.8565 H 0 0 0 0 0 0 4.2959 1.7118 -0.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00178248 > -0.863713 > 8.22608e-05 > 1 > ZINC00178248-418 $$$$ ZINC00178800 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.6318 10.1849 -0.9642 C 0 0 0 0 0 0 2.4274 9.3895 0.3328 C 0 0 0 0 0 0 1.6232 10.1846 1.3709 C 0 0 0 0 0 0 1.7916 8.0343 0.0578 C 0 0 0 0 0 0 0.4925 7.9530 -0.5030 C 0 0 0 0 0 0 -0.0976 6.6980 -0.7591 C 0 0 0 0 0 0 0.6363 5.5443 -0.4453 C 0 0 0 0 0 0 1.9313 5.5869 0.1138 C 0 0 0 0 0 0 2.5049 6.8506 0.3645 C 0 0 0 0 0 0 2.3883 4.3018 0.3150 N 0 0 0 0 0 0 1.3797 3.5424 -0.1428 C 0 0 0 0 0 0 0.2773 4.2203 -0.5980 O 0 0 0 0 0 0 1.3005 2.0876 -0.1547 C 0 0 0 0 0 0 0.1746 1.4772 0.4378 C 0 0 0 0 0 0 0.0496 0.0756 0.4578 C 0 0 0 0 0 0 1.0501 -0.7269 -0.1214 C 0 0 0 0 0 0 2.1696 -0.1243 -0.7247 C 0 0 0 0 0 0 2.3003 1.2785 -0.7492 C 0 0 0 0 0 0 3.6784 1.9568 -1.5435 Cl 0 0 0 0 0 0 -1.0193 -0.4948 1.0268 N 0 0 0 0 0 0 1.6847 10.4146 -1.4522 H 0 0 0 0 0 0 3.1412 11.1289 -0.7700 H 0 0 0 0 0 0 3.2412 9.6221 -1.6722 H 0 0 0 0 0 0 3.4163 9.2150 0.7598 H 0 0 0 0 0 0 1.5255 9.6218 2.2998 H 0 0 0 0 0 0 2.1138 11.1287 1.6086 H 0 0 0 0 0 0 0.6187 10.4144 1.0157 H 0 0 0 0 0 0 -0.0530 8.8569 -0.7380 H 0 0 0 0 0 0 -1.0852 6.6166 -1.1860 H 0 0 0 0 0 0 3.4948 6.8895 0.7914 H 0 0 0 0 0 0 -0.5876 2.1020 0.8804 H 0 0 0 0 0 0 0.9682 -1.8040 -0.1145 H 0 0 0 0 0 0 2.9320 -0.7401 -1.1780 H 0 0 0 0 0 0 -1.7461 0.0520 1.4667 H 0 0 0 0 0 0 -1.1262 -1.4982 1.0742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00178800 > -3.64118 > 0.000144031 > 1 > ZINC00178800-419 $$$$ ZINC00179164 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4274 0.9172 -0.0325 C 0 0 0 0 0 0 1.1387 1.7130 0.0008 C 0 0 0 0 0 0 1.1822 3.1216 0.0236 C 0 0 0 0 0 0 -0.0145 3.8599 0.0516 C 0 0 0 0 0 0 -1.2460 3.1829 0.0551 C 0 0 0 0 0 0 -1.3265 1.7594 0.0302 C 0 0 0 0 0 0 -0.1041 1.0435 0.0023 C 0 0 0 0 0 0 -2.7232 1.4169 0.0407 C 0 0 0 0 0 0 -3.4533 2.5837 0.0710 C 0 0 0 0 0 0 -2.5511 3.6379 0.0793 N 0 0 0 0 0 0 -2.8311 4.6065 0.1004 H 0 0 0 0 0 0 -4.9308 2.8213 0.0933 C 0 0 0 0 0 0 -3.2302 0.0370 0.0214 C 0 0 0 0 0 0 -4.4853 -0.2347 0.0320 N 0 0 0 0 0 0 -4.8342 -1.5457 0.0120 N 0 0 0 0 0 0 -6.1419 -2.0085 0.0201 C 0 0 0 0 0 0 -6.4577 -3.1954 0.0020 O 0 0 0 0 0 0 -7.0203 -0.9893 0.0503 O 0 0 0 0 0 0 -8.4065 -1.2763 0.0628 C 0 0 0 0 0 0 2.7081 0.6979 -1.0630 H 0 0 0 0 0 0 3.2422 1.4725 0.4334 H 0 0 0 0 0 0 2.3178 -0.0263 0.5029 H 0 0 0 0 0 0 2.1316 3.6391 0.0191 H 0 0 0 0 0 0 0.0173 4.9384 0.0697 H 0 0 0 0 0 0 -0.1274 -0.0348 -0.0189 H 0 0 0 0 0 0 -5.4046 2.3903 -0.7894 H 0 0 0 0 0 0 -5.3832 2.3581 0.9709 H 0 0 0 0 0 0 -5.1697 3.8844 0.1157 H 0 0 0 0 0 0 -2.4941 -0.7680 -0.0026 H 0 0 0 0 0 0 -4.1020 -2.2382 -0.0102 H 0 0 0 0 0 0 -8.9782 -0.3490 0.0874 H 0 0 0 0 0 0 -8.6948 -1.8329 -0.8299 H 0 0 0 0 0 0 -8.6720 -1.8659 0.9412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00179164 > -2.97563 > 0.000133469 > 1 > ZINC00179164-420 $$$$ ZINC00179241 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.3499 -3.2708 1.4556 C 0 0 0 0 0 0 -0.7332 -1.9635 1.0959 C 0 0 0 0 0 0 -1.1184 -0.6615 1.2443 C 0 0 0 0 0 0 -0.0743 0.1374 0.6914 C 0 0 0 0 0 0 0.8839 -0.7449 0.2598 C 0 0 0 0 0 0 0.4834 -2.0265 0.4934 O 0 0 0 0 0 0 2.2208 -0.5988 -0.3905 C 0 0 0 0 0 0 0.0606 1.6070 0.5863 C 0 0 0 0 0 0 1.1558 2.1637 0.5390 O 0 0 0 0 0 0 -1.0996 2.2679 0.4863 N 0 0 0 0 0 0 -1.2175 3.6176 0.3987 N 0 0 0 0 0 0 -2.3704 4.1589 0.1871 C 0 0 0 0 0 0 -3.6950 3.5603 -0.0459 C 0 0 0 0 0 0 -4.1451 2.2252 -0.1465 C 0 0 0 0 0 0 -5.5204 1.9985 -0.3846 C 0 0 0 0 0 0 -6.4205 3.0829 -0.5225 C 0 0 0 0 0 0 -5.9611 4.4148 -0.4299 C 0 0 0 0 0 0 -4.5911 4.6165 -0.1929 C 0 0 0 0 0 0 -3.9078 5.8308 -0.0771 N 0 0 0 0 0 0 -2.6030 5.6276 0.1394 C 0 0 0 0 0 0 -1.7584 6.5086 0.2786 O 0 0 0 0 0 0 -0.7013 -3.8282 2.1316 H 0 0 0 0 0 0 -2.3111 -3.1288 1.9491 H 0 0 0 0 0 0 -1.5111 -3.8786 0.5653 H 0 0 0 0 0 0 -2.0346 -0.3274 1.7072 H 0 0 0 0 0 0 2.9264 -0.1187 0.2879 H 0 0 0 0 0 0 2.6310 -1.5678 -0.6748 H 0 0 0 0 0 0 2.1497 0.0155 -1.2880 H 0 0 0 0 0 0 -1.9534 1.7390 0.4881 H 0 0 0 0 0 0 -3.4805 1.3813 -0.0594 H 0 0 0 0 0 0 -5.8906 0.9860 -0.4672 H 0 0 0 0 0 0 -7.4683 2.8903 -0.7061 H 0 0 0 0 0 0 -6.6427 5.2461 -0.5415 H 0 0 0 0 0 0 -4.3394 6.7388 -0.1539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC00179241 > 42.6686 > 4.76578e-05 > 1 > ZINC00179241-421 $$$$ ZINC00179288 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.9676 4.2805 0.0775 C 0 0 0 0 0 0 -7.2271 4.9128 0.0838 C 0 0 0 0 0 0 -8.4029 4.1417 0.0412 C 0 0 0 0 0 0 -8.3200 2.7380 -0.0076 C 0 0 0 0 0 0 -7.0612 2.1039 -0.0139 C 0 0 0 0 0 0 -5.8745 2.8692 0.0286 C 0 0 0 0 0 0 -4.5737 2.1808 0.0209 C 0 0 0 0 0 0 -3.4610 2.8222 0.0580 N 0 0 0 0 0 0 -2.3228 2.0849 0.0465 N 0 0 0 0 0 0 -1.0796 2.5796 0.0801 C 0 0 0 0 0 0 -0.8016 3.7800 0.1263 O 0 0 0 0 0 0 -0.0280 1.5040 0.0554 C 0 0 0 0 0 0 1.3656 1.7993 0.0839 C 0 0 0 0 0 0 1.9711 0.6115 0.0495 C 0 0 0 0 0 0 1.0196 -0.3747 0.0022 N 0 0 0 0 0 0 1.1824 -1.3729 -0.0312 H 0 0 0 0 0 0 -0.2258 0.1743 0.0056 N 0 0 0 0 0 0 3.4415 0.6629 0.0702 C 0 0 0 0 0 0 3.7001 2.2035 0.1283 C 0 0 0 0 0 0 2.3184 2.9408 0.1367 C 0 0 0 0 0 0 -9.6123 4.7482 0.0472 F 0 0 0 0 0 0 -5.0734 4.8877 0.1106 H 0 0 0 0 0 0 -7.2936 5.9900 0.1212 H 0 0 0 0 0 0 -9.2262 2.1513 -0.0401 H 0 0 0 0 0 0 -7.0154 1.0251 -0.0516 H 0 0 0 0 0 0 -4.5765 1.0899 -0.0179 H 0 0 0 0 0 0 -2.3998 1.0776 0.0097 H 0 0 0 0 0 0 3.8415 0.1508 0.9457 H 0 0 0 0 0 0 3.8644 0.2139 -0.8288 H 0 0 0 0 0 0 4.2713 2.4604 1.0210 H 0 0 0 0 0 0 4.2938 2.5226 -0.7289 H 0 0 0 0 0 0 2.1893 3.5412 1.0380 H 0 0 0 0 0 0 2.2120 3.6038 -0.7228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00179288 > 59.9011 > 7.74531e-05 > 1 > ZINC00179288-422 $$$$ ZINC00179289 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.3683 1.9095 6.5515 C 0 0 0 0 0 0 -8.6815 1.8107 6.0490 C 0 0 0 0 0 0 -8.9400 1.0465 4.8962 C 0 0 0 0 0 0 -7.8866 0.3755 4.2489 C 0 0 0 0 0 0 -6.5736 0.4727 4.7508 C 0 0 0 0 0 0 -6.3013 1.2536 5.8996 C 0 0 0 0 0 0 -4.9407 1.3746 6.4623 C 0 0 0 0 0 0 -3.8517 1.5798 5.8026 N 0 0 0 0 0 0 -3.9048 1.8218 4.4664 N 0 0 0 0 0 0 -2.8537 1.9830 3.6547 C 0 0 0 0 0 0 -1.6775 1.9626 4.0221 O 0 0 0 0 0 0 -3.2676 2.1941 2.2200 C 0 0 0 0 0 0 -2.3252 2.4165 1.1646 C 0 0 0 0 0 0 -3.1003 2.5766 0.0574 C 0 0 0 0 0 0 -4.4104 2.4313 0.4445 N 0 0 0 0 0 0 -5.2155 2.4928 -0.1655 H 0 0 0 0 0 0 -4.5263 2.1975 1.7687 N 0 0 0 0 0 0 -2.6172 2.8403 -1.3271 C 0 0 0 0 0 0 -1.1244 3.2393 -1.3152 C 0 0 0 0 0 0 -0.2881 2.4123 -0.3070 C 0 0 0 0 0 0 -0.8190 2.4974 1.1448 C 0 0 0 0 0 0 -10.2007 0.9527 4.4145 F 0 0 0 0 0 0 -7.1839 2.5018 7.4366 H 0 0 0 0 0 0 -9.4945 2.3201 6.5450 H 0 0 0 0 0 0 -8.0900 -0.2174 3.3692 H 0 0 0 0 0 0 -5.7800 -0.0663 4.2523 H 0 0 0 0 0 0 -4.8557 1.2924 7.5466 H 0 0 0 0 0 0 -4.8151 1.8770 4.0285 H 0 0 0 0 0 0 -3.2138 3.6197 -1.8018 H 0 0 0 0 0 0 -2.7458 1.9362 -1.9229 H 0 0 0 0 0 0 -1.0481 4.2889 -1.0281 H 0 0 0 0 0 0 -0.7063 3.1668 -2.3195 H 0 0 0 0 0 0 -0.3111 1.3687 -0.6238 H 0 0 0 0 0 0 0.7598 2.7129 -0.3367 H 0 0 0 0 0 0 -0.3653 1.7057 1.7422 H 0 0 0 0 0 0 -0.4909 3.4351 1.5948 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00179289 > 45.4607 > 6.77752e-05 > 1 > ZINC00179289-423 $$$$ ZINC00179291 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.5377 2.2978 8.7234 C 0 0 0 0 0 0 -3.6144 2.5129 10.1141 C 0 0 0 0 0 0 -4.8425 2.3633 10.7836 C 0 0 0 0 0 0 -5.9946 1.9986 10.0630 C 0 0 0 0 0 0 -5.9198 1.7830 8.6721 C 0 0 0 0 0 0 -4.6913 1.9307 7.9904 C 0 0 0 0 0 0 -4.6422 1.6994 6.5378 C 0 0 0 0 0 0 -3.5549 1.8179 5.8634 N 0 0 0 0 0 0 -3.6268 1.5809 4.5300 N 0 0 0 0 0 0 -2.6025 1.6590 3.6717 C 0 0 0 0 0 0 -1.4500 1.9609 3.9886 O 0 0 0 0 0 0 -3.0089 1.3343 2.2561 C 0 0 0 0 0 0 -2.0774 1.3108 1.1682 C 0 0 0 0 0 0 -2.8412 1.0025 0.0848 C 0 0 0 0 0 0 -4.1324 0.8355 0.5230 N 0 0 0 0 0 0 -4.9250 0.5935 -0.0577 H 0 0 0 0 0 0 -4.2487 1.0387 1.8523 N 0 0 0 0 0 0 -2.3626 0.8516 -1.3181 C 0 0 0 0 0 0 -0.9288 1.4086 -1.4664 C 0 0 0 0 0 0 -0.0222 1.0672 -0.2574 C 0 0 0 0 0 0 -0.5918 1.5621 1.0944 C 0 0 0 0 0 0 -4.9167 2.5696 12.1187 F 0 0 0 0 0 0 -2.5861 2.4169 8.2238 H 0 0 0 0 0 0 -2.7316 2.7929 10.6697 H 0 0 0 0 0 0 -6.9346 1.8853 10.5825 H 0 0 0 0 0 0 -6.8140 1.5035 8.1339 H 0 0 0 0 0 0 -5.5703 1.4191 6.0363 H 0 0 0 0 0 0 -4.5200 1.3252 4.1309 H 0 0 0 0 0 0 -3.0375 1.3535 -2.0119 H 0 0 0 0 0 0 -2.3689 -0.2068 -1.5801 H 0 0 0 0 0 0 -0.9850 2.4953 -1.5431 H 0 0 0 0 0 0 -0.4829 1.0598 -2.3981 H 0 0 0 0 0 0 0.0868 -0.0173 -0.2115 H 0 0 0 0 0 0 0.9826 1.4649 -0.4043 H 0 0 0 0 0 0 -0.0598 1.0733 1.9115 H 0 0 0 0 0 0 -0.3891 2.6282 1.2029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00179291 > 40.5663 > 9.57846e-05 > 1 > ZINC00179291-424 $$$$ ZINC00179291 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.6367 2.5684 8.6286 C 0 0 0 0 0 0 -3.6967 2.7771 10.0210 C 0 0 0 0 0 0 -4.7660 2.2496 10.7674 C 0 0 0 0 0 0 -5.7760 1.5128 10.1218 C 0 0 0 0 0 0 -5.7179 1.3029 8.7292 C 0 0 0 0 0 0 -4.6483 1.8288 7.9706 C 0 0 0 0 0 0 -4.6126 1.5947 6.5178 C 0 0 0 0 0 0 -3.6673 2.0512 5.7764 N 0 0 0 0 0 0 -3.7243 1.7817 4.4489 N 0 0 0 0 0 0 -2.7756 2.1355 3.5668 C 0 0 0 0 0 0 -1.7160 2.6708 3.8928 O 0 0 0 0 0 0 -3.0522 1.7684 2.1577 C 0 0 0 0 0 0 -2.1222 1.4831 1.1980 C 0 0 0 0 0 0 -2.9217 1.2006 0.0580 C 0 0 0 0 0 0 -4.2263 1.3040 0.2828 N 0 0 0 0 0 0 -5.1800 1.8882 2.0235 H 0 0 0 0 0 0 -4.3001 1.6648 1.5820 N 0 0 0 0 0 0 -2.3721 0.8110 -1.2815 C 0 0 0 0 0 0 -0.8577 1.1146 -1.3518 C 0 0 0 0 0 0 -0.0948 0.7219 -0.0622 C 0 0 0 0 0 0 -0.6172 1.4463 1.1997 C 0 0 0 0 0 0 -4.8242 2.4498 12.1041 F 0 0 0 0 0 0 -2.8071 2.9805 8.0706 H 0 0 0 0 0 0 -2.9227 3.3419 10.5195 H 0 0 0 0 0 0 -6.5941 1.1102 10.7006 H 0 0 0 0 0 0 -6.5021 0.7343 8.2507 H 0 0 0 0 0 0 -5.4236 1.0118 6.0779 H 0 0 0 0 0 0 -4.5141 1.2441 4.1329 H 0 0 0 0 0 0 -2.9002 1.3307 -2.0813 H 0 0 0 0 0 0 -2.5393 -0.2545 -1.4395 H 0 0 0 0 0 0 -0.7259 2.1861 -1.5078 H 0 0 0 0 0 0 -0.4214 0.6241 -2.2220 H 0 0 0 0 0 0 -0.2015 -0.3542 0.0817 H 0 0 0 0 0 0 0.9739 0.9063 -0.1776 H 0 0 0 0 0 0 -0.2278 0.9589 2.0943 H 0 0 0 0 0 0 -0.2220 2.4627 1.2190 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00179291 > 29.5095 > 0.000117365 > 1 > ZINC00179291-425 $$$$ ZINC00180621 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.5237 8.6895 3.3653 C 0 0 0 0 0 0 -5.2729 8.5875 1.9836 C 0 0 0 0 0 0 -4.6028 7.4607 1.4692 C 0 0 0 0 0 0 -4.1624 6.4360 2.3388 C 0 0 0 0 0 0 -4.4382 6.5329 3.7190 C 0 0 0 0 0 0 -5.1092 7.6602 4.2320 C 0 0 0 0 0 0 -3.5329 5.2556 1.8620 N 0 0 0 0 0 0 -2.4720 5.1100 1.0221 C 0 0 0 0 0 0 -1.5462 6.3617 0.4075 S 0 0 0 0 0 0 -2.2271 3.7801 0.8049 N 0 0 0 0 0 0 -3.1053 2.6740 1.2136 C 0 0 0 0 0 0 -2.5229 1.4248 0.5437 C 0 0 1 0 0 0 -2.7194 0.5132 1.1102 H 0 0 0 0 0 0 -2.9311 1.2653 -0.9429 C 0 0 0 0 0 0 -1.6534 1.6799 -1.7011 C 0 0 2 0 0 0 -1.6481 1.3776 -2.7488 H 0 0 0 0 0 0 -0.5736 1.0380 -0.8400 C 0 0 0 0 0 0 -1.0330 1.7502 0.4227 C 0 0 1 0 0 0 -0.4523 1.5430 1.3224 H 0 0 0 0 0 0 -1.0917 3.2412 0.0446 C 0 0 1 0 0 0 -0.1526 3.7538 0.2616 H 0 0 0 0 0 0 -1.4043 3.1850 -1.4727 C 0 0 1 0 0 0 -2.2691 3.7912 -1.7492 H 0 0 0 0 0 0 -0.2874 3.6185 -2.2192 O 0 0 0 0 0 0 -6.0362 9.5558 3.7590 H 0 0 0 0 0 0 -5.5945 9.3734 1.3156 H 0 0 0 0 0 0 -4.4273 7.3934 0.4050 H 0 0 0 0 0 0 -4.1268 5.7513 4.3966 H 0 0 0 0 0 0 -5.3054 7.7362 5.2917 H 0 0 0 0 0 0 -3.8571 4.3951 2.2704 H 0 0 0 0 0 0 -3.0653 2.5658 2.2986 H 0 0 0 0 0 0 -4.1437 2.8359 0.9197 H 0 0 0 0 0 0 -3.7941 1.8718 -1.2205 H 0 0 0 0 0 0 -3.1772 0.2249 -1.1597 H 0 0 0 0 0 0 -0.6540 -0.0480 -0.7768 H 0 0 0 0 0 0 0.4410 1.3083 -1.1384 H 0 0 0 0 0 0 -0.5391 3.7004 -3.1258 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 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 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 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 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 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 M END > ZINC00180621 > 12_S_11_18_14_13 > 15_R_22_17_14_16 > 18_R_20_12_17_19 > 20_S_10_22_18_21 > 22_S_24_20_15_23 > 70.2657 > 6.2832e-05 > 1 > 12_S_11_18_14_13 > 15_R_22_17_14_16 > 18_R_20_12_17_19 > 20_S_10_22_18_21 > 22_S_24_20_15_23 > 12_S_11_18_14_13 > 15_R_22_17_14_16 > 18_R_20_12_17_19 > 20_S_10_22_18_21 > 22_S_24_20_15_23 > ZINC00180621-426 $$$$ ZINC00180650 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.6085 4.1112 0.9991 C 0 0 0 0 0 0 -3.4390 3.2615 0.1195 N 0 0 0 0 0 0 -3.2834 1.7798 0.2148 C 0 0 2 0 0 0 -4.2943 1.3777 0.2881 H 0 0 0 0 0 0 -2.5889 1.2201 1.4881 C 0 0 0 0 0 0 -1.0450 1.2769 1.4604 C 0 0 2 0 0 0 -0.7175 2.3149 1.4740 H 0 0 0 0 0 0 -0.5009 0.6307 0.1770 C 0 0 0 0 0 0 -1.1159 1.2753 -1.0750 C 0 0 0 0 0 0 -2.6520 1.1874 -1.0732 C 0 0 1 0 0 0 -3.0393 1.6934 -1.9585 H 0 0 0 0 0 0 -3.0421 -0.1650 -1.1911 O 0 0 0 0 0 0 -0.4626 0.6058 2.6887 C 0 0 0 0 0 0 0.2943 1.2244 3.6078 C 0 0 0 0 0 0 -4.3791 3.8389 -0.7024 C 0 0 0 0 0 0 -5.7794 3.1045 -1.2602 S 0 0 0 0 0 0 -3.9163 5.0397 -1.1481 N 0 0 0 0 0 0 -4.5273 5.9991 -1.9990 C 0 0 0 0 0 0 -3.7526 6.5570 -3.0378 C 0 0 0 0 0 0 -4.2962 7.5514 -3.8744 C 0 0 0 0 0 0 -5.6122 8.0066 -3.6661 C 0 0 0 0 0 0 -6.3820 7.4719 -2.6156 C 0 0 0 0 0 0 -5.8396 6.4782 -1.7779 C 0 0 0 0 0 0 -1.6151 4.2444 0.5704 H 0 0 0 0 0 0 -3.0436 5.0985 1.1633 H 0 0 0 0 0 0 -2.4945 3.6971 1.9981 H 0 0 0 0 0 0 -2.9918 1.6757 2.3922 H 0 0 0 0 0 0 -2.8753 0.1698 1.5659 H 0 0 0 0 0 0 -0.7169 -0.4389 0.1790 H 0 0 0 0 0 0 0.5851 0.7245 0.1437 H 0 0 0 0 0 0 -0.8179 2.3233 -1.1210 H 0 0 0 0 0 0 -0.7106 0.8059 -1.9718 H 0 0 0 0 0 0 -2.8350 -0.4699 -2.0609 H 0 0 0 0 0 0 -0.6880 -0.4448 2.8107 H 0 0 0 0 0 0 0.5414 2.2725 3.5226 H 0 0 0 0 0 0 0.6785 0.6868 4.4625 H 0 0 0 0 0 0 -2.9670 5.2388 -0.8784 H 0 0 0 0 0 0 -2.7409 6.2193 -3.2093 H 0 0 0 0 0 0 -3.7035 7.9656 -4.6770 H 0 0 0 0 0 0 -6.0304 8.7681 -4.3090 H 0 0 0 0 0 0 -7.3900 7.8236 -2.4495 H 0 0 0 0 0 0 -6.4402 6.0861 -0.9696 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 15 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 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 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00180650 > 3_R_2_10_5_4 > 6_S_13_5_8_7 > 10_R_12_3_9_11 > 22.7886 > 5.9227e-05 > 1 > 3_R_2_10_5_4 > 6_S_13_5_8_7 > 10_R_12_3_9_11 > 3_R_2_10_5_4 > 6_S_13_5_8_7 > 10_R_12_3_9_11 > ZINC00180650-427 $$$$ ZINC00181419 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.6895 -1.5742 4.8098 C 0 0 0 0 0 0 -8.6204 -2.2355 3.4227 C 0 0 0 0 0 0 -10.0167 -2.7067 2.9877 C 0 0 0 0 0 0 -8.0011 -1.3080 2.3564 C 0 0 0 0 0 0 -6.5145 -0.9947 2.5787 C 0 0 0 0 0 0 -6.0551 -0.2144 1.4845 O 0 0 0 0 0 0 -4.7381 0.1900 1.4765 C 0 0 0 0 0 0 -4.3194 0.9765 0.3875 C 0 0 0 0 0 0 -2.9920 1.4350 0.2953 C 0 0 0 0 0 0 -2.0451 1.1201 1.2965 C 0 0 0 0 0 0 -2.4659 0.3254 2.3906 C 0 0 0 0 0 0 -3.7949 -0.1330 2.4816 C 0 0 0 0 0 0 -0.5960 1.6218 1.1681 C 0 0 1 0 0 0 -0.5352 3.1478 1.2890 C 0 0 0 0 0 0 -0.9937 3.9477 0.4761 O 0 0 0 0 0 0 0.1238 3.4535 2.3975 N 0 0 0 0 0 0 0.5734 2.3763 3.0308 C 0 0 0 0 0 0 1.2142 2.3693 4.0740 O 0 0 0 0 0 0 0.2319 1.2991 2.3211 N 0 0 0 0 0 0 0.0781 1.1248 -0.1254 C 0 0 0 0 0 0 -9.1539 -2.2394 5.5387 H 0 0 0 0 0 0 -7.6990 -1.3276 5.1915 H 0 0 0 0 0 0 -9.2750 -0.6545 4.7835 H 0 0 0 0 0 0 -7.9912 -3.1234 3.5046 H 0 0 0 0 0 0 -9.9784 -3.2274 2.0302 H 0 0 0 0 0 0 -10.4458 -3.3968 3.7150 H 0 0 0 0 0 0 -10.7049 -1.8673 2.8809 H 0 0 0 0 0 0 -8.5641 -0.3755 2.2998 H 0 0 0 0 0 0 -8.1001 -1.7769 1.3764 H 0 0 0 0 0 0 -5.9462 -1.9240 2.6428 H 0 0 0 0 0 0 -6.3791 -0.4422 3.5091 H 0 0 0 0 0 0 -5.0289 1.2330 -0.3858 H 0 0 0 0 0 0 -2.7085 2.0438 -0.5517 H 0 0 0 0 0 0 -1.7828 0.0537 3.1809 H 0 0 0 0 0 0 -4.0658 -0.7333 3.3363 H 0 0 0 0 0 0 0.2818 4.3946 2.7126 H 0 0 0 0 0 0 0.4629 0.3591 2.5972 H 0 0 0 0 0 0 0.1099 0.0358 -0.1586 H 0 0 0 0 0 0 1.1018 1.4914 -0.2117 H 0 0 0 0 0 0 -0.4584 1.4648 -1.0117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00181419 > 13_S_19_14_10_20 > -10.7574 > 9.92794e-05 > 1 > 13_S_19_14_10_20 > 13_S_19_14_10_20 > ZINC00181419-428 $$$$ ZINC00181868 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4845 1.2645 0.5206 C 0 0 0 0 0 0 1.3219 2.0137 0.7724 C 0 0 0 0 0 0 0.0585 1.4252 0.5857 C 0 0 0 0 0 0 -0.0503 0.0906 0.1490 C 0 0 0 0 0 0 1.1174 -0.6788 -0.1135 C 0 0 0 0 0 0 2.3793 -0.0690 0.0800 C 0 0 0 0 0 0 1.0759 -2.0743 -0.5982 C 0 0 0 0 0 0 2.0480 -2.7474 -1.3021 C 0 0 0 0 0 0 1.6144 -4.3957 -1.6591 S 0 0 0 0 0 0 0.0843 -4.1380 -0.8327 C 0 0 0 0 0 0 -0.0376 -2.8956 -0.3527 N 0 0 0 0 0 0 -0.9428 -5.1653 -0.6759 C 0 0 0 0 0 0 -0.7132 -6.4554 -0.3487 C 0 0 0 0 0 0 0.6184 -7.0620 0.0478 C 0 0 0 0 0 0 0.2624 -8.3773 0.7425 C 0 0 0 0 0 0 -1.0415 -8.8232 0.0755 C 0 0 0 0 0 0 -1.7845 -7.5238 -0.2511 C 0 0 0 0 0 0 -2.2483 -4.7274 -1.0477 C 0 0 0 0 0 0 -3.3179 -4.4131 -1.3624 N 0 0 0 0 0 0 -1.3034 -0.4232 -0.0124 O 0 0 0 0 0 0 3.4571 1.7126 0.6659 H 0 0 0 0 0 0 1.3956 3.0374 1.1095 H 0 0 0 0 0 0 -0.8364 1.9989 0.7794 H 0 0 0 0 0 0 3.2855 -0.6265 -0.1007 H 0 0 0 0 0 0 3.0001 -2.3676 -1.6394 H 0 0 0 0 0 0 1.1960 -7.2662 -0.8548 H 0 0 0 0 0 0 1.2034 -6.4017 0.6897 H 0 0 0 0 0 0 0.0860 -8.1959 1.8040 H 0 0 0 0 0 0 1.0535 -9.1240 0.6624 H 0 0 0 0 0 0 -1.6272 -9.4952 0.7043 H 0 0 0 0 0 0 -0.8129 -9.3555 -0.8492 H 0 0 0 0 0 0 -2.4678 -7.2651 0.5594 H 0 0 0 0 0 0 -2.3666 -7.6057 -1.1705 H 0 0 0 0 0 0 -1.2519 -1.3575 -0.1886 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 M END > ZINC00181868 > 41.968 > 0.000116594 > 1 > ZINC00181868-429 $$$$ ZINC00182337 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.8910 1.3356 -3.7193 C 0 0 0 0 0 0 8.8162 1.3504 -2.7301 N 0 0 0 0 0 0 7.5558 1.7803 -2.9803 C 0 0 0 0 0 0 7.0067 2.3664 -4.4452 S 0 0 0 0 0 0 6.8145 1.6577 -1.8527 N 0 0 0 0 0 0 5.4003 2.0113 -1.7516 C 0 0 0 0 0 0 4.9112 1.8964 -0.3022 C 0 0 0 0 0 0 3.4580 2.2339 -0.1772 C 0 0 0 0 0 0 2.9165 3.4944 -0.1702 C 0 0 0 0 0 0 1.5411 3.3927 -0.0413 N 0 0 0 0 0 0 0.9226 4.1898 -0.0191 H 0 0 0 0 0 0 1.1540 2.0716 0.0367 C 0 0 0 0 0 0 2.3571 1.3146 -0.0490 C 0 0 0 0 0 0 2.2365 -0.0930 0.0040 C 0 0 0 0 0 0 0.9869 -0.7320 0.1379 C 0 0 0 0 0 0 -0.1879 0.0565 0.2216 C 0 0 0 0 0 0 -0.1031 1.4604 0.1705 C 0 0 0 0 0 0 1.0007 -2.1081 0.1787 O 0 0 0 0 0 0 -0.2406 -2.7890 0.2890 C 0 0 0 0 0 0 10.8078 0.9460 -3.2773 H 0 0 0 0 0 0 9.6282 0.7032 -4.5688 H 0 0 0 0 0 0 10.0930 2.3422 -4.0888 H 0 0 0 0 0 0 9.0431 1.0121 -1.8093 H 0 0 0 0 0 0 7.2473 1.2859 -1.0239 H 0 0 0 0 0 0 4.8174 1.3525 -2.3979 H 0 0 0 0 0 0 5.2472 3.0303 -2.1114 H 0 0 0 0 0 0 5.4971 2.5575 0.3376 H 0 0 0 0 0 0 5.0872 0.8851 0.0661 H 0 0 0 0 0 0 3.4047 4.4566 -0.2514 H 0 0 0 0 0 0 3.1262 -0.6985 -0.0625 H 0 0 0 0 0 0 -1.1640 -0.3927 0.3244 H 0 0 0 0 0 0 -0.9987 2.0585 0.2325 H 0 0 0 0 0 0 -0.0613 -3.8640 0.2975 H 0 0 0 0 0 0 -0.7541 -2.5333 1.2167 H 0 0 0 0 0 0 -0.8917 -2.5703 -0.5584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00182337 > -14.6845 > 4.40527e-05 > 1 > ZINC00182337-430 $$$$ ZINC00184134 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6647 2.8832 -0.1858 C 0 0 0 0 0 0 1.2567 3.3890 -0.4215 C 0 0 0 0 0 0 0.9294 4.0302 -1.6307 C 0 0 0 0 0 0 -0.3775 4.5073 -1.8601 C 0 0 0 0 0 0 -1.3784 4.3189 -0.8695 C 0 0 0 0 0 0 -1.0407 3.6949 0.3571 C 0 0 0 0 0 0 0.2726 3.2299 0.5717 C 0 0 0 0 0 0 -2.0766 3.4991 1.4496 C 0 0 0 0 0 0 -2.6983 4.8091 -1.0446 N 0 0 0 0 0 0 -3.5901 4.3751 -1.9497 C 0 0 0 0 0 0 -3.3565 3.4920 -2.7723 O 0 0 0 0 0 0 -4.9669 5.0449 -1.9421 C 0 0 0 0 0 0 -6.0259 4.1674 -1.2691 C 0 0 0 0 0 0 -6.8832 3.4414 -2.1296 C 0 0 0 0 0 0 -7.8869 2.6006 -1.6199 C 0 0 0 0 0 0 -8.0485 2.4710 -0.2324 C 0 0 0 0 0 0 -7.2026 3.1822 0.6371 C 0 0 0 0 0 0 -6.1844 4.0378 0.1484 C 0 0 0 0 0 0 -5.3353 4.7368 1.1448 N 0 3 0 0 0 0 -4.7542 5.7704 0.8320 O 0 0 0 0 0 0 -5.2465 4.2455 2.2652 O 0 5 0 0 0 0 -0.6639 5.2262 -3.1682 C 0 0 0 0 0 0 3.2733 3.6641 0.2703 H 0 0 0 0 0 0 2.6617 2.0172 0.4767 H 0 0 0 0 0 0 3.1329 2.5853 -1.1244 H 0 0 0 0 0 0 1.6895 4.1621 -2.3870 H 0 0 0 0 0 0 0.5282 2.7453 1.5027 H 0 0 0 0 0 0 -2.4114 4.4626 1.8336 H 0 0 0 0 0 0 -2.9379 2.9544 1.0622 H 0 0 0 0 0 0 -1.6734 2.9281 2.2860 H 0 0 0 0 0 0 -3.0396 5.4445 -0.3368 H 0 0 0 0 0 0 -4.9297 6.0475 -1.5203 H 0 0 0 0 0 0 -5.2450 5.2068 -2.9841 H 0 0 0 0 0 0 -6.7663 3.5158 -3.2020 H 0 0 0 0 0 0 -8.5276 2.0510 -2.2951 H 0 0 0 0 0 0 -8.8164 1.8231 0.1658 H 0 0 0 0 0 0 -7.3410 3.0664 1.7026 H 0 0 0 0 0 0 -1.1643 4.5535 -3.8649 H 0 0 0 0 0 0 -1.2987 6.0971 -3.0074 H 0 0 0 0 0 0 0.2565 5.5726 -3.6379 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 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 13 1 0 0 0 12 32 1 0 0 0 12 33 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00184134 > 16.8086 > 0.00012938 > 1 > ZINC00184134-431 $$$$ ZINC00184560 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9306 -2.1375 -0.4014 C 0 0 0 0 0 0 6.0964 -0.6957 0.0902 C 0 0 0 0 0 0 4.8010 0.0868 -0.0004 C 0 0 0 0 0 0 3.8984 0.0921 1.0827 C 0 0 0 0 0 0 2.6949 0.8182 0.9971 C 0 0 0 0 0 0 2.3842 1.5518 -0.1707 C 0 0 0 0 0 0 3.2870 1.5347 -1.2574 C 0 0 0 0 0 0 4.4902 0.8083 -1.1711 C 0 0 0 0 0 0 1.1453 2.2527 -0.2603 N 0 0 0 0 0 0 1.1046 3.6085 -0.4569 C 0 0 0 0 0 0 2.0734 4.2937 -0.7737 O 0 0 0 0 0 0 -0.0869 4.2015 -0.2720 N 0 0 0 0 0 0 -1.2638 3.5233 0.1165 C 0 0 0 0 0 0 -2.4649 4.2287 0.3325 C 0 0 0 0 0 0 -3.6270 3.5248 0.7052 C 0 0 0 0 0 0 -3.5868 2.1240 0.8571 C 0 0 0 0 0 0 -2.3835 1.4226 0.6390 C 0 0 0 0 0 0 -1.2136 2.1211 0.2691 C 0 0 0 0 0 0 -0.0293 1.4980 0.0531 N 0 0 0 0 0 0 -0.1273 0.2481 -0.5959 O 0 0 0 0 0 0 5.6075 -2.1620 -1.4426 H 0 0 0 0 0 0 6.8709 -2.6844 -0.3308 H 0 0 0 0 0 0 5.1876 -2.6719 0.1912 H 0 0 0 0 0 0 6.8646 -0.1886 -0.4952 H 0 0 0 0 0 0 6.4484 -0.6916 1.1226 H 0 0 0 0 0 0 4.1268 -0.4599 1.9827 H 0 0 0 0 0 0 2.0131 0.8190 1.8347 H 0 0 0 0 0 0 3.0576 2.0828 -2.1600 H 0 0 0 0 0 0 5.1716 0.8082 -2.0093 H 0 0 0 0 0 0 -0.1158 5.1961 -0.4148 H 0 0 0 0 0 0 -2.5041 5.3016 0.2123 H 0 0 0 0 0 0 -4.5517 4.0592 0.8706 H 0 0 0 0 0 0 -4.4801 1.5848 1.1380 H 0 0 0 0 0 0 -2.3597 0.3491 0.7525 H 0 0 0 0 0 0 0.3334 -0.3691 -0.0451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC00184560 > 38.9707 > 7.6336e-05 > 1 > ZINC00184560-432 $$$$ ZINC00184583 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.2551 -0.2795 4.0374 C 0 0 0 0 0 0 0.3326 0.2564 2.6073 C 0 0 0 0 0 0 -0.7104 1.2111 2.4495 O 0 0 0 0 0 0 -1.0903 1.6097 1.1833 C 0 0 0 0 0 0 -2.2399 2.2995 1.0602 C 0 0 0 0 0 0 -2.7256 2.7239 -0.1528 O 0 0 0 0 0 0 -2.0553 2.4122 -1.3101 C 0 0 0 0 0 0 -0.8820 1.7383 -1.3056 C 0 0 0 0 0 0 -0.2121 1.2607 -0.0256 C 0 0 1 0 0 0 -0.1957 0.1746 -0.1116 H 0 0 0 0 0 0 1.2258 1.7650 0.0574 C 0 0 0 0 0 0 1.5033 3.0709 0.5142 C 0 0 0 0 0 0 2.8311 3.5341 0.5882 C 0 0 0 0 0 0 3.9059 2.6968 0.1995 C 0 0 0 0 0 0 3.6197 1.3975 -0.2630 C 0 0 0 0 0 0 2.2934 0.9317 -0.3368 C 0 0 0 0 0 0 5.2324 3.0660 0.2404 O 0 0 0 0 0 0 5.5488 4.3770 0.6844 C 0 0 0 0 0 0 -0.2166 1.4008 -2.5233 C 0 0 0 0 0 0 0.2822 1.1113 -3.5283 N 0 0 0 0 0 0 -2.7246 2.8673 -2.4302 N 0 0 0 0 0 0 -3.1391 2.6778 2.2172 C 0 0 0 0 0 0 0.3740 0.5267 4.7615 H 0 0 0 0 0 0 -0.7065 -0.7581 4.2233 H 0 0 0 0 0 0 1.0385 -1.0145 4.2220 H 0 0 0 0 0 0 0.2302 -0.5798 1.9158 H 0 0 0 0 0 0 1.3076 0.7187 2.4556 H 0 0 0 0 0 0 0.6974 3.7254 0.8148 H 0 0 0 0 0 0 2.9978 4.5377 0.9472 H 0 0 0 0 0 0 4.4312 0.7528 -0.5677 H 0 0 0 0 0 0 2.1058 -0.0680 -0.7014 H 0 0 0 0 0 0 5.0991 5.1349 0.0416 H 0 0 0 0 0 0 5.2266 4.5375 1.7141 H 0 0 0 0 0 0 6.6292 4.5166 0.6519 H 0 0 0 0 0 0 -2.3715 2.7610 -3.3728 H 0 0 0 0 0 0 -3.5891 3.3844 -2.3432 H 0 0 0 0 0 0 -3.9996 3.2514 1.8726 H 0 0 0 0 0 0 -3.5000 1.7814 2.7215 H 0 0 0 0 0 0 -2.5885 3.2806 2.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 19 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 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00184583 > 9_R_4_8_11_10 > 31.0836 > 0.000179585 > 1 > 9_R_4_8_11_10 > 9_R_4_8_11_10 > ZINC00184583-433 $$$$ ZINC00184584 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.1743 -0.3770 4.2273 C 0 0 0 0 0 0 3.4042 -0.6246 2.7338 C 0 0 0 0 0 0 2.7932 0.4201 1.9851 O 0 0 0 0 0 0 3.5192 1.0091 0.9749 C 0 0 0 0 0 0 4.7939 1.4611 1.0660 C 0 0 0 0 0 0 5.4297 2.0472 -0.0043 O 0 0 0 0 0 0 4.7547 2.2806 -1.1783 C 0 0 0 0 0 0 3.4764 1.8814 -1.3660 C 0 0 0 0 0 0 2.7131 1.1024 -0.3100 C 0 0 2 0 0 0 2.6700 0.0797 -0.6856 H 0 0 0 0 0 0 1.2745 1.5718 -0.1237 C 0 0 0 0 0 0 0.2057 0.8398 -0.6816 C 0 0 0 0 0 0 -1.1216 1.2845 -0.5243 C 0 0 0 0 0 0 -1.4009 2.4725 0.1958 C 0 0 0 0 0 0 -0.3276 3.1976 0.7490 C 0 0 0 0 0 0 0.9997 2.7564 0.5909 C 0 0 0 0 0 0 -2.6660 2.9793 0.3981 O 0 0 0 0 0 0 -3.7640 2.2838 -0.1731 C 0 0 0 0 0 0 2.7853 2.1406 -2.5888 C 0 0 0 0 0 0 2.2739 2.3441 -3.6087 N 0 0 0 0 0 0 5.5333 2.9636 -2.0932 N 0 0 0 0 0 0 5.6689 1.5034 2.3036 C 0 0 0 0 0 0 3.5965 -1.1842 4.8257 H 0 0 0 0 0 0 3.6286 0.5564 4.5557 H 0 0 0 0 0 0 2.1083 -0.3199 4.4483 H 0 0 0 0 0 0 2.9109 -1.5548 2.4505 H 0 0 0 0 0 0 4.4582 -0.7837 2.5164 H 0 0 0 0 0 0 0.3947 -0.0665 -1.2382 H 0 0 0 0 0 0 -1.9086 0.6953 -0.9685 H 0 0 0 0 0 0 -0.5280 4.1043 1.3004 H 0 0 0 0 0 0 1.8057 3.3301 1.0251 H 0 0 0 0 0 0 -4.6871 2.8128 0.0636 H 0 0 0 0 0 0 -3.6823 2.2336 -1.2597 H 0 0 0 0 0 0 -3.8498 1.2743 0.2310 H 0 0 0 0 0 0 6.4704 3.2610 -1.8582 H 0 0 0 0 0 0 5.1915 3.2682 -2.9961 H 0 0 0 0 0 0 6.2373 0.5807 2.4145 H 0 0 0 0 0 0 6.3817 2.3250 2.2294 H 0 0 0 0 0 0 5.0714 1.6722 3.1975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 19 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 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00184584 > 9_S_4_8_11_10 > 32.4751 > 8.25629e-05 > 1 > 9_S_4_8_11_10 > 9_S_4_8_11_10 > ZINC00184584-434 $$$$ ZINC00184724 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4015 -4.5529 0.3253 C 0 0 0 0 0 0 -0.5753 -4.4881 -0.6858 C 0 0 0 0 0 0 -1.0038 -3.2353 -1.1616 C 0 0 0 0 0 0 -0.4519 -2.0563 -0.6222 C 0 0 0 0 0 0 0.5381 -2.0950 0.3998 C 0 0 0 0 0 0 0.9487 -3.3689 0.8606 C 0 0 0 0 0 0 0.8888 -0.7449 0.7330 C 0 0 0 0 0 0 0.1455 0.0695 -0.0915 C 0 0 0 0 0 0 -0.6830 -0.7159 -0.8973 N 0 0 0 0 0 0 -1.6358 -0.2265 -1.8843 C 0 0 0 0 0 0 -0.9932 -0.1140 -3.2796 C 0 0 0 0 0 0 -1.9664 0.3774 -4.3521 C 0 0 0 0 0 0 -3.0168 0.9400 -4.0446 O 0 0 0 0 0 0 -1.6132 0.1667 -5.6267 N 0 0 0 0 0 0 -2.4361 0.5972 -6.6645 N 0 0 0 0 0 0 0.1422 1.5720 -0.1667 C 0 0 0 0 0 0 1.4562 2.2279 0.2852 C 0 0 0 0 0 0 1.6795 2.2586 1.8084 C 0 0 0 0 0 0 1.4081 0.9362 2.5480 C 0 0 0 0 0 0 1.8669 -0.3213 1.7935 C 0 0 0 0 0 0 0.7311 -5.5144 0.6944 H 0 0 0 0 0 0 -0.9957 -5.3975 -1.0924 H 0 0 0 0 0 0 -1.7551 -3.1786 -1.9335 H 0 0 0 0 0 0 1.6958 -3.4300 1.6370 H 0 0 0 0 0 0 -2.4897 -0.9047 -1.9133 H 0 0 0 0 0 0 -2.0356 0.7338 -1.5565 H 0 0 0 0 0 0 -0.1469 0.5720 -3.2470 H 0 0 0 0 0 0 -0.6004 -1.0866 -3.5777 H 0 0 0 0 0 0 -0.7394 -0.2843 -5.8581 H 0 0 0 0 0 0 -3.0960 -0.1444 -6.8926 H 0 0 0 0 0 0 -2.9879 1.3807 -6.3120 H 0 0 0 0 0 0 -0.0372 1.8826 -1.1955 H 0 0 0 0 0 0 -0.6907 1.9673 0.4155 H 0 0 0 0 0 0 2.2930 1.7330 -0.2096 H 0 0 0 0 0 0 1.4745 3.2577 -0.0732 H 0 0 0 0 0 0 1.0577 3.0373 2.2520 H 0 0 0 0 0 0 2.7100 2.5648 1.9931 H 0 0 0 0 0 0 0.3475 0.8468 2.7892 H 0 0 0 0 0 0 1.9217 0.9812 3.5092 H 0 0 0 0 0 0 1.9801 -1.1290 2.5171 H 0 0 0 0 0 0 2.8580 -0.1690 1.3653 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 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC00184724 > 14.7077 > 5.85921e-05 > 1 > ZINC00184724-435 $$$$ ZINC00185159 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.5504 5.6965 0.9988 C 0 0 0 0 0 0 -4.2168 6.1277 0.4245 C 0 0 0 0 0 0 -4.1156 7.3160 -0.3242 C 0 0 0 0 0 0 -2.8724 7.7167 -0.8500 C 0 0 0 0 0 0 -1.7128 6.9299 -0.6372 C 0 0 0 0 0 0 -1.8215 5.7315 0.1035 C 0 0 0 0 0 0 -3.0676 5.3423 0.6419 C 0 0 0 0 0 0 -0.6967 5.0168 0.2998 N 0 0 0 0 0 0 -0.3453 3.7152 0.3446 C 0 0 0 0 0 0 1.0214 3.3164 0.4447 C 0 0 0 0 0 0 1.2983 1.9186 0.4147 C 0 0 0 0 0 0 0.2239 1.0092 0.3596 C 0 0 0 0 0 0 -1.0842 1.5119 0.3058 C 0 0 0 0 0 0 -1.3598 2.8250 0.2983 N 0 0 0 0 0 0 -2.2755 0.5825 0.2452 C 0 0 0 0 0 0 2.7108 1.3507 0.4120 C 0 0 0 0 0 0 2.1301 4.3386 0.5326 C 0 0 0 0 0 0 2.1959 5.2952 -0.2307 O 0 0 0 0 0 0 3.0015 4.1970 1.5253 N 0 0 0 0 0 0 -0.4576 7.2664 -1.1049 O 0 0 0 0 0 0 -0.3280 8.4213 -1.9185 C 0 0 0 0 0 0 -5.6677 6.0856 2.0103 H 0 0 0 0 0 0 -6.3763 6.0636 0.3891 H 0 0 0 0 0 0 -5.6198 4.6089 1.0388 H 0 0 0 0 0 0 -4.9892 7.9282 -0.4951 H 0 0 0 0 0 0 -2.8335 8.6368 -1.4110 H 0 0 0 0 0 0 -3.1403 4.4345 1.2223 H 0 0 0 0 0 0 0.1022 5.5845 0.0308 H 0 0 0 0 0 0 0.3950 -0.0572 0.3444 H 0 0 0 0 0 0 -2.5702 0.2877 1.2518 H 0 0 0 0 0 0 -3.1246 1.0731 -0.2320 H 0 0 0 0 0 0 -2.0374 -0.3142 -0.3263 H 0 0 0 0 0 0 3.3576 1.9092 -0.2654 H 0 0 0 0 0 0 3.1398 1.3781 1.4130 H 0 0 0 0 0 0 2.7147 0.3134 0.0763 H 0 0 0 0 0 0 2.8752 3.4640 2.2022 H 0 0 0 0 0 0 3.7193 4.8969 1.6226 H 0 0 0 0 0 0 0.7105 8.5221 -2.2335 H 0 0 0 0 0 0 -0.9398 8.3460 -2.8185 H 0 0 0 0 0 0 -0.5960 9.3260 -1.3714 H 0 0 0 0 0 0 1 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 20 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 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 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00185159 > -32.6117 > 0.000133344 > 1 > ZINC00185159-436 $$$$ ZINC00185169 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.6921 6.7102 -4.2281 C 0 0 0 0 0 0 3.2237 6.6735 -5.4902 C 0 0 0 0 0 0 4.9517 6.8695 -5.4661 S 0 0 0 0 0 0 4.9405 7.0037 -3.7296 C 0 0 0 0 0 0 3.6735 6.8982 -3.2064 C 0 0 0 0 0 0 3.3512 6.9838 -1.7375 C 0 0 0 0 0 0 2.7289 5.7103 -1.1834 C 0 0 0 0 0 0 1.3983 5.6271 -1.2574 N 0 0 0 0 0 0 0.7891 4.5208 -0.8080 C 0 0 0 0 0 0 1.5376 3.4558 -0.2519 C 0 0 0 0 0 0 1.1923 2.1571 0.3073 C 0 0 0 0 0 0 2.3185 1.4891 0.7341 C 0 0 0 0 0 0 3.8090 2.3549 0.4969 S 0 0 0 0 0 0 2.9445 3.7003 -0.2238 C 0 0 0 0 0 0 3.5783 4.8188 -0.6744 N 0 0 0 0 0 0 2.3138 0.1313 1.3579 C 0 0 0 0 0 0 0.9109 -0.2742 1.8417 C 0 0 0 0 0 0 -0.1650 0.0697 0.7945 C 0 0 0 0 0 0 -0.1886 1.5725 0.4490 C 0 0 0 0 0 0 -0.5411 4.5147 -0.9155 N 0 0 0 0 0 0 1.6403 6.6044 -3.9983 H 0 0 0 0 0 0 2.7084 6.5393 -6.4305 H 0 0 0 0 0 0 5.8739 7.1419 -3.2021 H 0 0 0 0 0 0 2.6671 7.8136 -1.5571 H 0 0 0 0 0 0 4.2475 7.2149 -1.1609 H 0 0 0 0 0 0 3.0198 0.0941 2.1883 H 0 0 0 0 0 0 2.6664 -0.5926 0.6223 H 0 0 0 0 0 0 0.6824 0.2626 2.7634 H 0 0 0 0 0 0 0.8894 -1.3361 2.0885 H 0 0 0 0 0 0 -1.1506 -0.2542 1.1303 H 0 0 0 0 0 0 0.0487 -0.4967 -0.1132 H 0 0 0 0 0 0 -0.7648 1.7175 -0.4655 H 0 0 0 0 0 0 -0.7232 2.1060 1.2360 H 0 0 0 0 0 0 -1.0089 5.3668 -1.1788 H 0 0 0 0 0 0 -1.0794 3.8103 -0.4389 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00185169 > -25.9537 > 8.13544e-05 > 1 > ZINC00185169-437 $$$$ ZINC00185696 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8416 -2.2735 0.1685 C 0 0 0 0 0 0 3.8645 -0.7740 0.2050 C 0 0 0 0 0 0 4.8860 -0.1602 -0.2880 N 0 0 0 0 0 0 4.9108 1.1976 -0.2956 N 0 0 0 0 0 0 5.9255 1.9415 -0.7595 C 0 0 0 0 0 0 6.9891 1.4703 -1.1686 O 0 0 0 0 0 0 5.7301 3.4330 -0.6540 C 0 0 0 0 0 0 4.4340 3.9883 -0.8002 C 0 0 0 0 0 0 4.2277 5.3775 -0.6975 C 0 0 0 0 0 0 5.3173 6.2329 -0.4565 C 0 0 0 0 0 0 6.6126 5.6992 -0.3316 C 0 0 0 0 0 0 6.8278 4.3114 -0.4387 C 0 0 0 0 0 0 8.1123 3.8578 -0.3298 O 0 0 0 0 0 0 2.7222 -0.0738 0.8201 C 0 0 0 0 0 0 2.8842 0.6311 2.0327 C 0 0 0 0 0 0 1.7940 1.3119 2.6080 C 0 0 0 0 0 0 0.5345 1.2915 1.9799 C 0 0 0 0 0 0 0.3597 0.5585 0.7770 C 0 0 0 0 0 0 1.4560 -0.1102 0.2000 C 0 0 0 0 0 0 -0.8632 0.4949 0.1497 O 0 0 0 0 0 0 -1.9633 0.8843 0.9651 C 0 0 0 0 0 0 -1.6220 2.1920 1.6963 C 0 0 0 0 0 0 -0.5074 1.9803 2.5562 O 0 0 0 0 0 0 2.9819 -2.6360 -0.3948 H 0 0 0 0 0 0 4.7402 -2.6771 -0.3006 H 0 0 0 0 0 0 3.7813 -2.6812 1.1776 H 0 0 0 0 0 0 4.0978 1.6559 0.0856 H 0 0 0 0 0 0 3.5818 3.3564 -1.0035 H 0 0 0 0 0 0 3.2344 5.7887 -0.8089 H 0 0 0 0 0 0 5.1648 7.2995 -0.3781 H 0 0 0 0 0 0 7.4515 6.3584 -0.1601 H 0 0 0 0 0 0 8.1790 2.9446 -0.5975 H 0 0 0 0 0 0 3.8481 0.6534 2.5227 H 0 0 0 0 0 0 1.9225 1.8574 3.5317 H 0 0 0 0 0 0 1.3176 -0.6534 -0.7237 H 0 0 0 0 0 0 -2.8411 1.0198 0.3331 H 0 0 0 0 0 0 -2.1966 0.0911 1.6769 H 0 0 0 0 0 0 -1.3950 2.9868 0.9842 H 0 0 0 0 0 0 -2.4704 2.5262 2.2938 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 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 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 28 1 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 13 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00185696 > 30.3121 > 9.3651e-05 > 1 > ZINC00185696-438 $$$$ ZINC00186075 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2187 5.6167 0.3407 C 0 0 0 0 0 0 -2.3224 4.1055 0.1856 C 0 0 0 0 0 0 -3.6083 3.5320 0.2281 C 0 0 0 0 0 0 -3.7389 2.1490 0.0363 C 0 0 0 0 0 0 -2.6919 1.3477 -0.2118 N 0 0 0 0 0 0 -1.4522 1.8776 -0.2695 C 0 0 0 0 0 0 -1.1927 3.2599 -0.0219 C 0 0 0 0 0 0 0.2185 3.8027 -0.0188 C 0 0 0 0 0 0 1.0487 3.4628 -0.8546 O 0 0 0 0 0 0 0.5638 4.5887 0.9948 N 0 0 0 0 0 0 -0.4584 1.0126 -0.5615 N 0 0 0 0 0 0 -0.2161 -0.2944 -0.3215 C 0 0 0 0 0 0 -1.1647 -1.2709 -0.6981 C 0 0 0 0 0 0 -0.9195 -2.6380 -0.4781 C 0 0 0 0 0 0 0.2862 -3.0488 0.1162 C 0 0 0 0 0 0 1.2504 -2.0916 0.4898 C 0 0 0 0 0 0 1.0081 -0.7078 0.2728 C 0 0 0 0 0 0 2.0021 0.2246 0.6627 C 0 0 0 0 0 0 3.2063 -0.2096 1.2497 C 0 0 0 0 0 0 3.4351 -1.5815 1.4582 C 0 0 0 0 0 0 2.4582 -2.5204 1.0796 C 0 0 0 0 0 0 -5.0938 1.4788 0.0718 C 0 0 0 0 0 0 -1.5015 6.0378 -0.3646 H 0 0 0 0 0 0 -3.1783 6.0953 0.1432 H 0 0 0 0 0 0 -1.9180 5.8817 1.3537 H 0 0 0 0 0 0 -4.4857 4.1399 0.3938 H 0 0 0 0 0 0 -0.0939 4.7753 1.7328 H 0 0 0 0 0 0 1.5133 4.9238 1.0312 H 0 0 0 0 0 0 0.3944 1.5316 -0.7345 H 0 0 0 0 0 0 -2.0920 -0.9709 -1.1640 H 0 0 0 0 0 0 -1.6586 -3.3694 -0.7695 H 0 0 0 0 0 0 0.4672 -4.1011 0.2803 H 0 0 0 0 0 0 1.8576 1.2844 0.5218 H 0 0 0 0 0 0 3.9550 0.5132 1.5399 H 0 0 0 0 0 0 4.3591 -1.9142 1.9083 H 0 0 0 0 0 0 2.6412 -3.5723 1.2432 H 0 0 0 0 0 0 -5.5295 1.4671 -0.9269 H 0 0 0 0 0 0 -5.0048 0.4492 0.4199 H 0 0 0 0 0 0 -5.7715 2.0065 0.7422 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 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 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 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 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 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 > ZINC00186075 > -23.749 > 5.8699e-05 > 1 > ZINC00186075-439 $$$$ ZINC00186390 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.6715 2.0844 10.1566 C 0 0 0 0 0 0 -5.9236 1.8005 8.7811 C 0 0 0 0 0 0 -4.8044 1.9088 7.9946 C 0 0 0 0 0 0 -3.4078 2.3665 8.9431 S 0 0 0 0 0 0 -4.3619 2.4058 10.4014 C 0 0 0 0 0 0 -4.7057 1.6922 6.5719 C 0 0 0 0 0 0 -3.6090 1.8175 5.9153 N 0 0 0 0 0 0 -3.6640 1.5826 4.5809 N 0 0 0 0 0 0 -2.6316 1.6661 3.7334 C 0 0 0 0 0 0 -1.4831 1.9721 4.0599 O 0 0 0 0 0 0 -3.0237 1.3411 2.3137 C 0 0 0 0 0 0 -2.0820 1.3219 1.2345 C 0 0 0 0 0 0 -2.8344 1.0120 0.1437 C 0 0 0 0 0 0 -4.1291 0.8398 0.5695 N 0 0 0 0 0 0 -4.9153 0.5956 -0.0187 H 0 0 0 0 0 0 -4.2587 1.0413 1.8978 N 0 0 0 0 0 0 -2.3420 0.8642 -1.2547 C 0 0 0 0 0 0 -0.9091 1.4268 -1.3889 C 0 0 0 0 0 0 -0.0126 1.0875 -0.1719 C 0 0 0 0 0 0 -0.5967 1.5786 1.1750 C 0 0 0 0 0 0 -6.4489 2.0432 10.9063 H 0 0 0 0 0 0 -6.9062 1.5302 8.4226 H 0 0 0 0 0 0 -3.8944 2.6630 11.3413 H 0 0 0 0 0 0 -5.6297 1.4094 6.0649 H 0 0 0 0 0 0 -4.5518 1.3239 4.1727 H 0 0 0 0 0 0 -3.0123 1.3642 -1.9544 H 0 0 0 0 0 0 -2.3419 -0.1939 -1.5178 H 0 0 0 0 0 0 -0.9687 2.5133 -1.4649 H 0 0 0 0 0 0 -0.4530 1.0808 -2.3168 H 0 0 0 0 0 0 0.1001 0.0034 -0.1261 H 0 0 0 0 0 0 0.9920 1.4891 -0.3087 H 0 0 0 0 0 0 -0.0708 1.0908 1.9966 H 0 0 0 0 0 0 -0.3989 2.6453 1.2869 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00186390 > 39.4599 > 0.000105486 > 1 > ZINC00186390-440 $$$$ ZINC00186417 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -11.2163 1.0648 5.0972 C 0 0 0 0 0 0 -10.0883 0.4602 4.4818 O 0 0 0 0 0 0 -8.8444 0.7065 5.0189 C 0 0 0 0 0 0 -7.7441 0.0997 4.3830 C 0 0 0 0 0 0 -6.4347 0.2958 4.8618 C 0 0 0 0 0 0 -6.2004 1.1185 5.9869 C 0 0 0 0 0 0 -7.3013 1.7139 6.6367 C 0 0 0 0 0 0 -8.6116 1.5165 6.1576 C 0 0 0 0 0 0 -4.8446 1.3449 6.5276 C 0 0 0 0 0 0 -3.7805 1.6105 5.8490 N 0 0 0 0 0 0 -3.8665 1.8153 4.5083 N 0 0 0 0 0 0 -2.8389 2.0399 3.6815 C 0 0 0 0 0 0 -1.6614 2.1210 4.0372 O 0 0 0 0 0 0 -3.2785 2.1840 2.2462 C 0 0 0 0 0 0 -2.3626 2.4423 1.1756 C 0 0 0 0 0 0 -3.1561 2.5183 0.0724 C 0 0 0 0 0 0 -4.4497 2.2937 0.4766 N 0 0 0 0 0 0 -5.2627 2.2816 -0.1258 H 0 0 0 0 0 0 -4.5378 2.0890 1.8075 N 0 0 0 0 0 0 -2.7038 2.7763 -1.3235 C 0 0 0 0 0 0 -1.2421 3.2771 -1.3376 C 0 0 0 0 0 0 -0.3424 2.5375 -0.3160 C 0 0 0 0 0 0 -0.8658 2.6260 1.1383 C 0 0 0 0 0 0 -12.1177 0.7793 4.5550 H 0 0 0 0 0 0 -11.3335 0.7319 6.1293 H 0 0 0 0 0 0 -11.1482 2.1532 5.0729 H 0 0 0 0 0 0 -7.9089 -0.5276 3.5190 H 0 0 0 0 0 0 -5.6141 -0.2005 4.3631 H 0 0 0 0 0 0 -7.1452 2.3374 7.5056 H 0 0 0 0 0 0 -9.4217 1.9989 6.6825 H 0 0 0 0 0 0 -4.7412 1.2926 7.6120 H 0 0 0 0 0 0 -4.7837 1.7874 4.0815 H 0 0 0 0 0 0 -3.3568 3.4994 -1.8129 H 0 0 0 0 0 0 -2.7748 1.8493 -1.8933 H 0 0 0 0 0 0 -1.2361 4.3369 -1.0795 H 0 0 0 0 0 0 -0.8284 3.2059 -2.3438 H 0 0 0 0 0 0 -0.2962 1.4864 -0.6044 H 0 0 0 0 0 0 0.6820 2.9084 -0.3645 H 0 0 0 0 0 0 -0.3538 1.8839 1.7521 H 0 0 0 0 0 0 -0.5995 3.5959 1.5596 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 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 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 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00186417 > 47.8882 > 0.000112136 > 1 > ZINC00186417-441 $$$$ ZINC00186475 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.3421 -2.7592 0.1329 C 0 0 0 0 0 0 -4.7035 -1.5122 0.2620 C 0 0 0 0 0 0 -3.3075 -1.4353 0.1263 C 0 0 0 0 0 0 -2.5096 -2.5909 -0.1402 C 0 0 0 0 0 0 -3.1818 -3.8285 -0.2638 C 0 0 0 0 0 0 -4.5855 -3.9224 -0.1303 C 0 0 0 0 0 0 -5.2710 -5.2754 -0.2708 C 0 0 0 0 0 0 -6.2464 -5.3057 -1.4641 C 0 0 0 0 0 0 -6.9121 -6.6844 -1.6101 C 0 0 0 0 0 0 -7.6187 -7.1027 -0.3103 C 0 0 0 0 0 0 -6.6486 -7.0768 0.8822 C 0 0 0 0 0 0 -5.9827 -5.6983 1.0295 C 0 0 0 0 0 0 -1.1366 -2.1706 -0.2190 C 0 0 0 0 0 0 -1.1319 -0.8225 -0.0084 C 0 0 0 0 0 0 -2.4230 -0.3779 0.2008 N 0 0 0 0 0 0 -2.6213 0.5943 0.3825 H 0 0 0 0 0 0 0.0198 0.0645 0.0225 C 0 0 0 0 0 0 -0.0916 1.3041 0.3014 N 0 0 0 0 0 0 1.1935 1.9350 0.3062 O 0 0 0 0 0 0 1.3498 -0.6450 -0.2945 C 0 0 0 0 0 0 1.2066 -2.0052 -1.0379 C 0 0 0 0 0 0 0.1173 -2.9439 -0.4725 C 0 0 0 0 0 0 -6.4161 -2.8210 0.2367 H 0 0 0 0 0 0 -5.2839 -0.6252 0.4635 H 0 0 0 0 0 0 -2.5967 -4.7125 -0.4643 H 0 0 0 0 0 0 -4.4952 -6.0166 -0.4695 H 0 0 0 0 0 0 -7.0181 -4.5456 -1.3396 H 0 0 0 0 0 0 -5.7140 -5.0550 -2.3825 H 0 0 0 0 0 0 -6.1586 -7.4280 -1.8731 H 0 0 0 0 0 0 -7.6269 -6.6662 -2.4335 H 0 0 0 0 0 0 -8.0448 -8.1005 -0.4223 H 0 0 0 0 0 0 -8.4558 -6.4307 -0.1160 H 0 0 0 0 0 0 -5.8815 -7.8405 0.7471 H 0 0 0 0 0 0 -7.1793 -7.3327 1.7999 H 0 0 0 0 0 0 -5.2664 -5.7216 1.8517 H 0 0 0 0 0 0 -6.7388 -4.9615 1.3022 H 0 0 0 0 0 0 0.9785 2.8299 0.5289 H 0 0 0 0 0 0 1.9847 0.0072 -0.8943 H 0 0 0 0 0 0 1.8710 -0.8019 0.6497 H 0 0 0 0 0 0 2.1671 -2.5201 -1.0728 H 0 0 0 0 0 0 0.9504 -1.7855 -2.0756 H 0 0 0 0 0 0 0.4653 -3.3918 0.4589 H 0 0 0 0 0 0 -0.0670 -3.7672 -1.1636 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 15 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 25 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 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 35 1 0 0 0 12 36 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00186475 > 14.4538 > 9.81384e-05 > 1 > ZINC00186475-442 $$$$ ZINC00186504 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -11.0227 1.7854 6.3209 C 0 0 0 0 0 0 -9.6934 1.9679 6.7863 O 0 0 0 0 0 0 -8.6705 1.3675 6.0857 C 0 0 0 0 0 0 -8.8559 0.5692 4.9302 C 0 0 0 0 0 0 -7.7485 -0.0117 4.2836 C 0 0 0 0 0 0 -6.4484 0.2020 4.7774 C 0 0 0 0 0 0 -6.2440 1.0112 5.9182 C 0 0 0 0 0 0 -7.3625 1.5741 6.5681 C 0 0 0 0 0 0 -4.8995 1.2558 6.4779 C 0 0 0 0 0 0 -3.8312 1.5452 5.8155 N 0 0 0 0 0 0 -3.9038 1.7679 4.4769 N 0 0 0 0 0 0 -2.8680 2.0079 3.6648 C 0 0 0 0 0 0 -1.6947 2.0855 4.0345 O 0 0 0 0 0 0 -3.2916 2.1749 2.2270 C 0 0 0 0 0 0 -2.3658 2.4712 1.1749 C 0 0 0 0 0 0 -3.1454 2.5602 0.0630 C 0 0 0 0 0 0 -4.4405 2.3062 0.4441 N 0 0 0 0 0 0 -5.2446 2.2970 -0.1697 H 0 0 0 0 0 0 -4.5434 2.0692 1.7687 N 0 0 0 0 0 0 -2.6789 2.8581 -1.3203 C 0 0 0 0 0 0 -1.2256 3.3830 -1.3026 C 0 0 0 0 0 0 -0.3275 2.6343 -0.2865 C 0 0 0 0 0 0 -0.8717 2.6797 1.1622 C 0 0 0 0 0 0 -11.7096 2.3220 6.9753 H 0 0 0 0 0 0 -11.1503 2.1825 5.3129 H 0 0 0 0 0 0 -11.3091 0.7330 6.3348 H 0 0 0 0 0 0 -9.8377 0.3820 4.5228 H 0 0 0 0 0 0 -7.8966 -0.6275 3.4083 H 0 0 0 0 0 0 -5.6114 -0.2691 4.2805 H 0 0 0 0 0 0 -7.2235 2.1852 7.4485 H 0 0 0 0 0 0 -4.8091 1.1949 7.5631 H 0 0 0 0 0 0 -4.8168 1.7447 4.0413 H 0 0 0 0 0 0 -3.3371 3.5818 -1.8017 H 0 0 0 0 0 0 -2.7266 1.9437 -1.9124 H 0 0 0 0 0 0 -1.2407 4.4364 -1.0197 H 0 0 0 0 0 0 -0.7974 3.3424 -2.3044 H 0 0 0 0 0 0 -0.2598 1.5913 -0.5987 H 0 0 0 0 0 0 0.6911 3.0230 -0.3121 H 0 0 0 0 0 0 -0.3556 1.9316 1.7652 H 0 0 0 0 0 0 -0.6269 3.6435 1.6099 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 8 1 0 0 0 7 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 11 12 1 0 0 0 11 32 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 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00186504 > 48.301 > 4.93514e-05 > 1 > ZINC00186504-443 $$$$ ZINC00186631 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.4494 0.7533 -0.0445 C 0 0 0 0 0 0 -7.2068 2.2336 0.0012 C 0 0 0 0 0 0 -8.2654 3.1943 0.0160 C 0 0 0 0 0 0 -7.8241 4.4895 0.0588 C 0 0 0 0 0 0 -6.0874 4.5717 0.0822 S 0 0 0 0 0 0 -5.9633 2.8268 0.0333 C 0 0 0 0 0 0 -4.6648 2.1905 0.0307 C 0 0 0 0 0 0 -3.5583 2.8423 0.0630 N 0 0 0 0 0 0 -2.4166 2.1110 0.0557 N 0 0 0 0 0 0 -1.1752 2.6094 0.0851 C 0 0 0 0 0 0 -0.8978 3.8099 0.1231 O 0 0 0 0 0 0 -0.1218 1.5352 0.0669 C 0 0 0 0 0 0 1.2713 1.8333 0.0924 C 0 0 0 0 0 0 1.8792 0.6465 0.0655 C 0 0 0 0 0 0 0.9296 -0.3418 0.0255 N 0 0 0 0 0 0 1.0944 -1.3398 -0.0013 H 0 0 0 0 0 0 -0.3169 0.2046 0.0262 N 0 0 0 0 0 0 3.3495 0.7013 0.0850 C 0 0 0 0 0 0 3.6049 2.2427 0.1325 C 0 0 0 0 0 0 2.2216 2.9771 0.1369 C 0 0 0 0 0 0 -7.0252 0.2562 0.8282 H 0 0 0 0 0 0 -8.5146 0.5218 -0.0641 H 0 0 0 0 0 0 -7.0039 0.3071 -0.9339 H 0 0 0 0 0 0 -9.3067 2.9054 -0.0049 H 0 0 0 0 0 0 -8.4049 5.4004 0.0780 H 0 0 0 0 0 0 -4.6636 1.1001 -0.0007 H 0 0 0 0 0 0 -2.4910 1.1036 0.0257 H 0 0 0 0 0 0 3.7512 0.1959 0.9636 H 0 0 0 0 0 0 3.7727 0.2471 -0.8114 H 0 0 0 0 0 0 4.1760 2.5069 1.0231 H 0 0 0 0 0 0 4.1973 2.5574 -0.7273 H 0 0 0 0 0 0 2.0917 3.5833 1.0343 H 0 0 0 0 0 0 2.1131 3.6341 -0.7269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00186631 > 58.8504 > 5.20719e-05 > 1 > ZINC00186631-444 $$$$ ZINC00186643 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.8902 0.3591 4.2520 C 0 0 0 0 0 0 -6.5763 0.4597 4.7500 C 0 0 0 0 0 0 -6.3033 1.2383 5.9000 C 0 0 0 0 0 0 -7.3693 1.8885 6.5578 C 0 0 0 0 0 0 -8.6830 1.7871 6.0611 C 0 0 0 0 0 0 -8.9436 1.0257 4.9063 C 0 0 0 0 0 0 -9.9738 2.5962 6.8688 Cl 0 0 0 0 0 0 -4.9423 1.3627 6.4591 C 0 0 0 0 0 0 -3.8556 1.5721 5.7969 N 0 0 0 0 0 0 -3.9117 1.8168 4.4612 N 0 0 0 0 0 0 -2.8615 1.9842 3.6495 C 0 0 0 0 0 0 -1.6851 1.9634 4.0163 O 0 0 0 0 0 0 -3.2754 2.2030 2.2159 C 0 0 0 0 0 0 -2.3328 2.4355 1.1629 C 0 0 0 0 0 0 -3.1073 2.6016 0.0562 C 0 0 0 0 0 0 -4.4172 2.4497 0.4411 N 0 0 0 0 0 0 -5.2217 2.5141 -0.1692 H 0 0 0 0 0 0 -4.5338 2.2057 1.7634 N 0 0 0 0 0 0 -2.6237 2.8772 -1.3258 C 0 0 0 0 0 0 -1.1322 3.2808 -1.3096 C 0 0 0 0 0 0 -0.2943 2.4489 -0.3069 C 0 0 0 0 0 0 -0.8268 2.5213 1.1450 C 0 0 0 0 0 0 -8.0899 -0.2335 3.3707 H 0 0 0 0 0 0 -5.7813 -0.0749 4.2480 H 0 0 0 0 0 0 -7.1852 2.4785 7.4442 H 0 0 0 0 0 0 -9.9528 0.9500 4.5279 H 0 0 0 0 0 0 -4.8541 1.2792 7.5430 H 0 0 0 0 0 0 -4.8228 1.8718 4.0250 H 0 0 0 0 0 0 -3.2223 3.6583 -1.7953 H 0 0 0 0 0 0 -2.7488 1.9772 -1.9286 H 0 0 0 0 0 0 -1.0596 4.3285 -1.0144 H 0 0 0 0 0 0 -0.7130 3.2173 -2.3140 H 0 0 0 0 0 0 -0.3136 1.4076 -0.6316 H 0 0 0 0 0 0 0.7527 2.7530 -0.3333 H 0 0 0 0 0 0 -0.3711 1.7264 1.7367 H 0 0 0 0 0 0 -0.5020 3.4565 1.6024 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00186643 > 44.4844 > 0.000117291 > 1 > ZINC00186643-445 $$$$ ZINC00188889 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3611 0.5540 0.1299 C 0 0 0 0 0 0 3.0532 -0.0129 0.0885 O 0 0 0 0 0 0 2.2509 0.0669 1.2784 C 0 0 0 0 0 0 0.8517 -0.4247 0.8456 C 0 0 0 0 0 0 0.1906 0.4953 -0.1990 C 0 0 0 0 0 0 0.1049 1.9439 0.3044 C 0 0 0 0 0 0 1.4911 2.4655 0.7112 C 0 0 0 0 0 0 2.1454 1.5438 1.7590 C 0 0 0 0 0 0 2.7833 -0.8625 2.3799 C 0 0 0 0 0 0 3.6638 -1.9171 2.0877 C 0 0 0 0 0 0 4.0429 -2.7487 3.1528 C 0 0 0 0 0 0 3.5609 -2.5329 4.3923 N 0 0 0 0 0 0 2.7241 -1.5298 4.5387 C 0 0 0 0 0 0 2.2883 -0.6974 3.6206 N 0 0 0 0 0 0 2.2376 -1.3385 5.7873 N 0 0 0 0 0 0 4.9658 -3.8947 2.9883 C 0 0 0 0 0 0 5.0768 -4.5710 1.7504 C 0 0 0 0 0 0 5.9630 -5.6547 1.5882 C 0 0 0 0 0 0 6.7578 -6.0812 2.6678 C 0 0 0 0 0 0 6.6616 -5.4231 3.9072 C 0 0 0 0 0 0 5.7728 -4.3406 4.0619 C 0 0 0 0 0 0 4.3300 1.6432 0.1226 H 0 0 0 0 0 0 4.9352 0.2327 0.9988 H 0 0 0 0 0 0 4.9096 0.2455 -0.7598 H 0 0 0 0 0 0 0.2062 -0.4858 1.7230 H 0 0 0 0 0 0 0.9250 -1.4394 0.4532 H 0 0 0 0 0 0 -0.8063 0.1256 -0.4405 H 0 0 0 0 0 0 0.7629 0.4635 -1.1273 H 0 0 0 0 0 0 -0.3218 2.5830 -0.4698 H 0 0 0 0 0 0 -0.5738 1.9977 1.1570 H 0 0 0 0 0 0 2.1261 2.5365 -0.1723 H 0 0 0 0 0 0 1.4045 3.4767 1.1099 H 0 0 0 0 0 0 1.5328 1.5836 2.6605 H 0 0 0 0 0 0 3.1180 1.9294 2.0626 H 0 0 0 0 0 0 4.0268 -2.0707 1.0834 H 0 0 0 0 0 0 1.4098 -0.7724 5.8523 H 0 0 0 0 0 0 2.3403 -2.1139 6.4187 H 0 0 0 0 0 0 4.4664 -4.2651 0.9141 H 0 0 0 0 0 0 6.0302 -6.1603 0.6356 H 0 0 0 0 0 0 7.4375 -6.9125 2.5467 H 0 0 0 0 0 0 7.2674 -5.7466 4.7413 H 0 0 0 0 0 0 5.7058 -3.8406 5.0177 H 0 0 0 0 0 0 1 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 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00188889 > -123.313 > 0.00015049 > 1 > ZINC00188889-446 $$$$ ZINC00191197 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.8614 3.2635 4.7172 C 0 0 0 0 0 0 -2.1208 2.6962 3.5225 C 0 0 0 0 0 0 -1.6323 3.5569 2.5184 C 0 0 0 0 0 0 -0.9383 3.0326 1.4113 C 0 0 0 0 0 0 -0.7270 1.6419 1.2950 C 0 0 0 0 0 0 -1.2173 0.7831 2.3012 C 0 0 0 0 0 0 -1.9052 1.3041 3.4172 C 0 0 0 0 0 0 -2.3936 0.4506 4.3770 O 0 0 0 0 0 0 -1.5548 -0.0425 5.3523 C 0 0 0 0 0 0 -1.8706 -1.2456 5.9895 C 0 0 0 0 0 0 -0.9739 -1.6790 6.9713 C 0 0 0 0 0 0 0.1279 -0.9764 7.2829 N 0 0 0 0 0 0 0.3089 0.1456 6.6207 C 0 0 0 0 0 0 -0.4507 0.6576 5.6781 N 0 0 0 0 0 0 1.4164 0.8595 6.9437 N 0 0 0 0 0 0 -1.2871 -3.1582 7.8006 Cl 0 0 0 0 0 0 0.0224 1.0677 0.1007 C 0 0 0 0 0 0 1.4748 1.5652 0.0577 C 0 0 0 0 0 0 -0.7154 1.3510 -1.2163 C 0 0 0 0 0 0 -2.2815 3.1000 5.6261 H 0 0 0 0 0 0 -3.0340 4.3344 4.6104 H 0 0 0 0 0 0 -3.8280 2.7728 4.8326 H 0 0 0 0 0 0 -1.7847 4.6237 2.5926 H 0 0 0 0 0 0 -0.5682 3.7045 0.6508 H 0 0 0 0 0 0 -1.0655 -0.2832 2.2253 H 0 0 0 0 0 0 -2.7560 -1.8076 5.7368 H 0 0 0 0 0 0 1.6917 1.5800 6.2971 H 0 0 0 0 0 0 2.1262 0.3839 7.4747 H 0 0 0 0 0 0 0.0585 -0.0161 0.2210 H 0 0 0 0 0 0 1.5279 2.6463 -0.0719 H 0 0 0 0 0 0 1.9979 1.3167 0.9818 H 0 0 0 0 0 0 2.0237 1.1062 -0.7648 H 0 0 0 0 0 0 -0.2048 0.8873 -2.0605 H 0 0 0 0 0 0 -1.7303 0.9529 -1.1867 H 0 0 0 0 0 0 -0.7850 2.4198 -1.4190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00191197 > -140.415 > 0.000132351 > 1 > ZINC00191197-447 $$$$ ZINC00191620 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.4538 5.2838 -2.7724 C 0 0 0 0 0 0 2.6732 6.2983 -1.9525 C 0 0 0 0 0 0 2.9657 7.6701 -2.1063 C 0 0 0 0 0 0 2.2606 8.6363 -1.3667 C 0 0 0 0 0 0 1.2558 8.2339 -0.4699 C 0 0 0 0 0 0 0.9575 6.8679 -0.3095 C 0 0 0 0 0 0 1.6659 5.8845 -1.0439 C 0 0 0 0 0 0 1.4097 4.4887 -0.9323 N 0 0 0 0 0 0 0.6297 3.7920 -0.0896 C 0 0 0 0 0 0 -0.0735 4.2902 0.7897 O 0 0 0 0 0 0 0.6412 2.3143 -0.3663 C 0 0 0 0 0 0 -0.4840 1.4528 -0.1130 C 0 0 0 0 0 0 -0.2371 0.1445 -0.4453 C 0 0 0 0 0 0 1.3654 -0.0788 -1.0724 S 0 0 0 0 0 0 1.7224 1.6142 -0.8763 C 0 0 0 0 0 0 3.0010 2.0445 -1.2259 N 0 0 0 0 0 0 -1.1939 -0.9936 -0.3030 C 0 0 0 0 0 0 -2.4083 -0.6337 0.5780 C 0 0 1 0 0 0 -2.0726 -0.6343 1.6165 H 0 0 0 0 0 0 -2.9093 0.7931 0.2678 C 0 0 0 0 0 0 -1.8168 1.8642 0.4616 C 0 0 0 0 0 0 -3.5329 -1.6707 0.4446 C 0 0 0 0 0 0 2.7785 4.6603 -3.3591 H 0 0 0 0 0 0 4.1390 5.7729 -3.4651 H 0 0 0 0 0 0 4.0428 4.6398 -2.1191 H 0 0 0 0 0 0 3.7338 7.9910 -2.7949 H 0 0 0 0 0 0 2.4885 9.6854 -1.4891 H 0 0 0 0 0 0 0.7090 8.9729 0.0975 H 0 0 0 0 0 0 0.1743 6.6063 0.3847 H 0 0 0 0 0 0 1.9484 3.8804 -1.5386 H 0 0 0 0 0 0 3.5841 1.2972 -1.5820 H 0 0 0 0 0 0 3.4953 2.5505 -0.5010 H 0 0 0 0 0 0 -1.5351 -1.2795 -1.2987 H 0 0 0 0 0 0 -0.6812 -1.8650 0.1063 H 0 0 0 0 0 0 -3.2471 0.8240 -0.7691 H 0 0 0 0 0 0 -3.7776 1.0422 0.8788 H 0 0 0 0 0 0 -1.6987 2.0629 1.5276 H 0 0 0 0 0 0 -2.1583 2.8006 0.0191 H 0 0 0 0 0 0 -3.1779 -2.6696 0.7001 H 0 0 0 0 0 0 -4.3637 -1.4378 1.1114 H 0 0 0 0 0 0 -3.9236 -1.7063 -0.5729 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 30 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 21 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 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00191620 > 18_R_17_20_22_19 > 27.3569 > 9.64161e-05 > 1 > 18_R_17_20_22_19 > 18_R_17_20_22_19 > ZINC00191620-448 $$$$ ZINC00191880 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2523 -6.7767 -2.1846 C 0 0 0 0 0 0 0.2073 -6.3288 -1.1591 C 0 0 0 0 0 0 0.2594 -4.9172 -1.0275 O 0 0 0 0 0 0 -0.5596 -4.2986 -0.1511 C 0 0 0 0 0 0 -1.3753 -4.9134 0.5378 O 0 0 0 0 0 0 -0.3983 -2.8036 -0.1314 C 0 0 0 0 0 0 -1.4692 -1.9524 0.2411 C 0 0 0 0 0 0 -1.3431 -0.6141 0.2708 N 0 0 0 0 0 0 -0.1696 -0.0802 -0.0526 C 0 0 0 0 0 0 0.8992 -0.7849 -0.4142 N 0 0 0 0 0 0 0.7965 -2.1146 -0.4492 C 0 0 0 0 0 0 1.9478 -2.6970 -0.7957 N 0 0 0 0 0 0 -0.0457 1.3979 -0.0133 C 0 0 0 0 0 0 -1.1519 2.2099 0.3394 C 0 0 0 0 0 0 -1.0352 3.6139 0.3767 C 0 0 0 0 0 0 0.1914 4.2273 0.0616 C 0 0 0 0 0 0 1.3003 3.4358 -0.2903 C 0 0 0 0 0 0 1.1818 2.0319 -0.3271 C 0 0 0 0 0 0 -2.8609 -2.4403 0.6145 C 0 0 0 0 0 0 1.2323 -7.8594 -2.3092 H 0 0 0 0 0 0 1.0646 -6.3249 -3.1589 H 0 0 0 0 0 0 2.2574 -6.4956 -1.8697 H 0 0 0 0 0 0 0.4016 -6.7989 -0.1938 H 0 0 0 0 0 0 -0.7904 -6.6337 -1.4784 H 0 0 0 0 0 0 2.6570 -2.0987 -1.1875 H 0 0 0 0 0 0 1.9145 -3.6483 -1.1311 H 0 0 0 0 0 0 -2.1003 1.7540 0.5845 H 0 0 0 0 0 0 -1.8885 4.2185 0.6479 H 0 0 0 0 0 0 0.2817 5.3037 0.0904 H 0 0 0 0 0 0 2.2438 3.9034 -0.5319 H 0 0 0 0 0 0 2.0428 1.4382 -0.5978 H 0 0 0 0 0 0 -2.8346 -2.9728 1.5652 H 0 0 0 0 0 0 -3.5583 -1.6086 0.7206 H 0 0 0 0 0 0 -3.2579 -3.1063 -0.1512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00191880 > -77.5395 > 0.000115049 > 1 > ZINC00191880-449 $$$$ ZINC00192127 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.6792 9.8164 0.5876 C 0 0 0 0 0 0 4.7152 8.6505 0.4613 C 0 0 0 0 0 0 5.1968 7.3346 0.6232 C 0 0 0 0 0 0 4.3241 6.2372 0.5084 C 0 0 0 0 0 0 2.9593 6.4456 0.2245 C 0 0 0 0 0 0 2.4733 7.7594 0.0700 C 0 0 0 0 0 0 3.3438 8.8642 0.1834 C 0 0 0 0 0 0 2.7936 10.2677 0.0018 C 0 0 0 0 0 0 2.1104 5.4061 0.1280 N 0 0 0 0 0 0 1.9592 4.3680 -0.7779 C 0 0 0 0 0 0 0.9922 3.5360 -0.6170 N 0 0 0 0 0 0 0.7929 2.4734 -1.5096 C 0 0 0 0 0 0 -0.3064 1.6434 -1.1985 C 0 0 0 0 0 0 -0.6387 0.5354 -1.9967 C 0 0 0 0 0 0 0.1323 0.2379 -3.1307 C 0 0 0 0 0 0 1.2311 1.0517 -3.4581 C 0 0 0 0 0 0 1.5799 2.1722 -2.6644 C 0 0 0 0 0 0 2.7664 2.9637 -3.1083 C 0 0 0 0 0 0 3.4411 2.6972 -4.1053 O 0 0 0 0 0 0 3.1992 4.3823 -2.0950 S 0 0 0 0 0 0 5.3718 10.4809 1.3953 H 0 0 0 0 0 0 6.6918 9.4750 0.8035 H 0 0 0 0 0 0 5.7107 10.3878 -0.3402 H 0 0 0 0 0 0 6.2408 7.1572 0.8367 H 0 0 0 0 0 0 4.7086 5.2356 0.6379 H 0 0 0 0 0 0 1.4276 7.9235 -0.1479 H 0 0 0 0 0 0 2.9502 10.8593 0.9039 H 0 0 0 0 0 0 3.2892 10.7667 -0.8313 H 0 0 0 0 0 0 1.7236 10.2540 -0.2070 H 0 0 0 0 0 0 1.3459 5.4993 0.7789 H 0 0 0 0 0 0 -0.9099 1.8590 -0.3282 H 0 0 0 0 0 0 -1.4845 -0.0842 -1.7370 H 0 0 0 0 0 0 -0.1168 -0.6124 -3.7493 H 0 0 0 0 0 0 1.8119 0.8044 -4.3362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00192127 > 8.47329 > 0.000107596 > 1 > ZINC00192127-450 $$$$ ZINC00192477 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2086 4.0705 -0.6985 C 0 0 0 0 0 0 3.4731 3.7450 -0.1769 C 0 0 0 0 0 0 3.7044 2.4615 0.3497 C 0 0 0 0 0 0 2.6760 1.4993 0.3664 C 0 0 0 0 0 0 1.3836 1.8265 -0.1298 C 0 0 0 0 0 0 1.1731 3.1161 -0.6789 C 0 0 0 0 0 0 0.2569 0.8239 -0.1136 C 0 0 0 0 0 0 0.5022 -0.3800 -0.2045 O 0 0 0 0 0 0 -0.9566 1.3532 0.1129 N 0 0 0 0 0 0 -2.2190 0.7173 0.1463 C 0 0 0 0 0 0 -2.4428 -0.5445 -0.2350 N 0 0 0 0 0 0 -3.7869 -0.8949 -0.1065 C 0 0 0 0 0 0 -4.5821 0.1174 0.3633 C 0 0 0 0 0 0 -3.6700 1.5717 0.6614 S 0 0 0 0 0 0 -6.0531 0.0004 0.5865 C 0 0 0 0 0 0 -6.6344 -1.2358 -0.1316 C 0 0 0 0 0 0 -5.7329 -2.4823 0.0283 C 0 0 0 0 0 0 -4.2940 -2.2527 -0.4876 C 0 0 0 0 0 0 2.9712 0.2634 0.8690 O 0 0 0 0 0 0 2.0363 5.0510 -1.1193 H 0 0 0 0 0 0 4.2713 4.4729 -0.1906 H 0 0 0 0 0 0 4.6808 2.2071 0.7366 H 0 0 0 0 0 0 0.2181 3.3857 -1.1054 H 0 0 0 0 0 0 -0.9647 2.3419 0.2941 H 0 0 0 0 0 0 -6.2399 -0.0812 1.6579 H 0 0 0 0 0 0 -6.5621 0.9046 0.2510 H 0 0 0 0 0 0 -7.6439 -1.4387 0.2277 H 0 0 0 0 0 0 -6.7281 -1.0150 -1.1959 H 0 0 0 0 0 0 -5.6850 -2.7304 1.0894 H 0 0 0 0 0 0 -6.1742 -3.3476 -0.4670 H 0 0 0 0 0 0 -3.6313 -3.0319 -0.1096 H 0 0 0 0 0 0 -4.2823 -2.3448 -1.5739 H 0 0 0 0 0 0 2.2909 -0.3694 0.6525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00192477 > 10.7061 > 9.93859e-05 > 1 > ZINC00192477-451 $$$$ ZINC00194010 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7632 4.2854 1.8376 C 0 0 0 0 0 0 0.4743 3.7598 1.2011 C 0 0 0 0 0 0 0.6067 2.3651 0.9880 O 0 0 0 0 0 0 -0.4020 1.6716 0.4402 C 0 0 0 0 0 0 -1.4538 2.1952 0.0636 O 0 0 0 0 0 0 -0.1441 0.2047 0.3365 C 0 0 0 0 0 0 1.0850 -0.3704 0.2524 C 0 0 0 0 0 0 1.1903 -1.7616 0.1115 N 0 0 0 0 0 0 0.1679 -2.6127 -0.0554 C 0 0 0 0 0 0 0.3430 -3.8107 -0.2137 O 0 0 0 0 0 0 -1.0486 -2.0563 -0.0940 N 0 0 0 0 0 0 -1.3917 -0.6854 0.3084 C 0 0 1 0 0 0 -2.0444 -0.3192 -0.4847 H 0 0 0 0 0 0 -2.1598 -0.6723 1.6364 C 0 0 0 0 0 0 -1.7111 -1.4772 2.7101 C 0 0 0 0 0 0 -2.4148 -1.5127 3.9286 C 0 0 0 0 0 0 -3.5806 -0.7428 4.0885 C 0 0 0 0 0 0 -4.0321 0.0704 3.0334 C 0 0 0 0 0 0 -3.3241 0.1197 1.8174 C 0 0 0 0 0 0 -3.7893 0.9522 0.8411 O 0 0 0 0 0 0 2.4513 0.3057 0.2130 C 0 0 0 0 0 0 3.1324 0.5299 1.8435 Cl 0 0 0 0 0 0 1.9565 3.7939 2.7916 H 0 0 0 0 0 0 2.6221 4.1076 1.1901 H 0 0 0 0 0 0 1.6972 5.3578 2.0208 H 0 0 0 0 0 0 0.2867 4.2661 0.2531 H 0 0 0 0 0 0 -0.3770 3.9564 1.8547 H 0 0 0 0 0 0 2.1107 -2.1741 0.1155 H 0 0 0 0 0 0 -1.8134 -2.6943 -0.2544 H 0 0 0 0 0 0 -0.8220 -2.0815 2.6067 H 0 0 0 0 0 0 -2.0630 -2.1362 4.7382 H 0 0 0 0 0 0 -4.1271 -0.7716 5.0198 H 0 0 0 0 0 0 -4.9234 0.6678 3.1599 H 0 0 0 0 0 0 -3.1004 1.4630 0.4236 H 0 0 0 0 0 0 3.1674 -0.2967 -0.3475 H 0 0 0 0 0 0 2.4213 1.2736 -0.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00194010 > 12_S_11_6_14_13 > 1.27362 > 4.9132e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00194010-452 $$$$ ZINC00194013 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.9278 3.0922 1.4678 C 0 0 0 0 0 0 -4.9362 3.9078 0.6347 C 0 0 0 0 0 0 -3.6634 3.2884 0.7003 O 0 0 0 0 0 0 -2.6451 3.7851 -0.0217 C 0 0 0 0 0 0 -2.7488 4.7824 -0.7383 O 0 0 0 0 0 0 -1.3725 3.0176 0.1257 C 0 0 0 0 0 0 -1.2920 1.6829 0.3678 C 0 0 0 0 0 0 -0.0332 1.0678 0.4452 N 0 0 0 0 0 0 1.1476 1.6582 0.2144 C 0 0 0 0 0 0 2.1945 1.0327 0.2231 O 0 0 0 0 0 0 1.1121 2.9841 0.0401 N 0 0 0 0 0 0 -0.0847 3.8306 -0.0412 C 0 0 2 0 0 0 -0.1012 4.2132 -1.0630 H 0 0 0 0 0 0 0.0170 5.0222 0.9160 C 0 0 0 0 0 0 -0.0210 6.3290 0.3807 C 0 0 0 0 0 0 0.0349 7.4542 1.2251 C 0 0 0 0 0 0 0.1268 7.2828 2.6183 C 0 0 0 0 0 0 0.1656 5.9865 3.1636 C 0 0 0 0 0 0 0.1169 4.8592 2.3219 C 0 0 0 0 0 0 0.1675 3.6228 2.8955 O 0 0 0 0 0 0 -2.4320 0.6825 0.5382 C 0 0 0 0 0 0 -3.3662 0.4570 -0.9626 Cl 0 0 0 0 0 0 -6.0110 2.0732 1.0890 H 0 0 0 0 0 0 -5.6146 3.0411 2.5108 H 0 0 0 0 0 0 -6.9201 3.5422 1.4380 H 0 0 0 0 0 0 -4.8706 4.9290 1.0129 H 0 0 0 0 0 0 -5.2723 3.9606 -0.4021 H 0 0 0 0 0 0 0.0016 0.0698 0.5891 H 0 0 0 0 0 0 2.0062 3.4304 -0.1044 H 0 0 0 0 0 0 -0.1116 6.4780 -0.6857 H 0 0 0 0 0 0 -0.0010 8.4487 0.8039 H 0 0 0 0 0 0 0.1661 8.1436 3.2697 H 0 0 0 0 0 0 0.2373 5.8555 4.2336 H 0 0 0 0 0 0 0.4522 2.9554 2.2902 H 0 0 0 0 0 0 -2.0617 -0.3021 0.8257 H 0 0 0 0 0 0 -3.1178 0.9866 1.3295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00194013 > 12_R_11_6_14_13 > 4.45668 > 6.75455e-05 > 1 > 12_R_11_6_14_13 > 12_R_11_6_14_13 > ZINC00194013-453 $$$$ ZINC00194058 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.4413 0.5449 -2.1058 C 0 0 0 0 0 0 -5.0542 1.4935 -1.0107 C 0 0 0 0 0 0 -3.7782 1.6800 -0.3976 C 0 0 0 0 0 0 -3.9955 2.6445 0.5325 C 0 0 0 0 0 0 -5.3163 3.0124 0.4396 N 0 0 0 0 0 0 -5.9716 2.3060 -0.5018 N 0 0 0 0 0 0 -5.7826 3.7175 0.9951 H 0 0 0 0 0 0 -2.9939 3.2061 1.4747 C 0 0 0 0 0 0 -1.7122 2.3267 1.5458 C 0 0 2 0 0 0 -1.2992 1.7579 0.1336 C 0 0 2 0 0 0 -1.0637 2.6382 -0.4645 H 0 0 0 0 0 0 -2.4441 1.0134 -0.6321 C 0 0 2 0 0 0 -2.5129 -0.0046 -0.2452 H 0 0 0 0 0 0 -2.1447 0.9248 -2.1277 C 0 0 0 0 0 0 -2.2382 2.0701 -2.9498 C 0 0 0 0 0 0 -1.9574 1.9818 -4.3269 C 0 0 0 0 0 0 -1.5763 0.7490 -4.8902 C 0 0 0 0 0 0 -1.4761 -0.3949 -4.0755 C 0 0 0 0 0 0 -1.7593 -0.3073 -2.6987 C 0 0 0 0 0 0 -0.0149 0.9029 0.1550 C 0 0 0 0 0 0 -0.0373 -0.3065 0.3901 O 0 0 0 0 0 0 1.3030 1.6069 -0.1390 C 0 0 0 0 0 0 -1.8818 1.2306 2.6207 C 0 0 0 0 0 0 -0.6882 3.1916 2.0164 O 0 0 0 0 0 0 -4.9418 -0.4159 -1.9853 H 0 0 0 0 0 0 -6.5159 0.3621 -2.1154 H 0 0 0 0 0 0 -5.1610 0.9445 -3.0801 H 0 0 0 0 0 0 -2.7339 4.2016 1.1109 H 0 0 0 0 0 0 -3.4358 3.3497 2.4612 H 0 0 0 0 0 0 -2.5373 3.0181 -2.5255 H 0 0 0 0 0 0 -2.0369 2.8600 -4.9511 H 0 0 0 0 0 0 -1.3603 0.6809 -5.9466 H 0 0 0 0 0 0 -1.1801 -1.3408 -4.5056 H 0 0 0 0 0 0 -1.6718 -1.1896 -2.0801 H 0 0 0 0 0 0 2.1411 0.9426 0.0696 H 0 0 0 0 0 0 1.3434 1.9016 -1.1871 H 0 0 0 0 0 0 1.4023 2.4977 0.4806 H 0 0 0 0 0 0 -0.9591 0.6756 2.7949 H 0 0 0 0 0 0 -2.1910 1.6436 3.5811 H 0 0 0 0 0 0 -2.6415 0.5069 2.3222 H 0 0 0 0 0 0 -0.8807 3.4514 2.9058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 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 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 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 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 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00194058 > 9_S_24_10_8_23 > 10_S_20_9_12_11 > 12_R_3_14_10_13 > 19.7114 > 7.29707e-05 > 1 > 9_S_24_10_8_23 > 10_S_20_9_12_11 > 12_R_3_14_10_13 > 9_S_24_10_8_23 > 10_S_20_9_12_11 > 12_R_3_14_10_13 > ZINC00194058-454 $$$$ ZINC00194603 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6215 1.3552 0.4592 C 0 0 0 0 0 0 1.2167 1.9418 0.4437 C 0 0 0 0 0 0 0.1310 1.0461 0.3864 C 0 0 0 0 0 0 -1.1699 1.5652 0.3154 C 0 0 0 0 0 0 -1.4282 2.8818 0.2930 N 0 0 0 0 0 0 -0.4025 3.7588 0.3410 C 0 0 0 0 0 0 0.9579 3.3433 0.4583 C 0 0 0 0 0 0 2.0788 4.3521 0.5475 C 0 0 0 0 0 0 2.1611 5.3033 -0.2209 O 0 0 0 0 0 0 2.9415 4.2065 1.5472 N 0 0 0 0 0 0 -0.7367 5.0643 0.2805 N 0 0 0 0 0 0 -1.8508 5.7906 0.0673 C 0 0 0 0 0 0 -3.1057 5.4217 0.5991 C 0 0 0 0 0 0 -4.2400 6.2199 0.3633 C 0 0 0 0 0 0 -4.1223 7.3968 -0.3980 C 0 0 0 0 0 0 -2.8704 7.7778 -0.9183 C 0 0 0 0 0 0 -1.7218 6.9798 -0.6859 C 0 0 0 0 0 0 -0.4588 7.2961 -1.1467 O 0 0 0 0 0 0 -0.3080 8.4413 -1.9704 C 0 0 0 0 0 0 -2.3727 0.6509 0.2520 C 0 0 0 0 0 0 3.2822 1.8995 -0.2163 H 0 0 0 0 0 0 3.0411 1.3850 1.4641 H 0 0 0 0 0 0 2.6147 0.3153 0.1318 H 0 0 0 0 0 0 0.2883 -0.0225 0.3826 H 0 0 0 0 0 0 2.8023 3.4791 2.2276 H 0 0 0 0 0 0 3.6674 4.8979 1.6448 H 0 0 0 0 0 0 0.0748 5.6157 0.0149 H 0 0 0 0 0 0 -3.2019 4.5216 1.1879 H 0 0 0 0 0 0 -5.1972 5.9260 0.7680 H 0 0 0 0 0 0 -4.9925 8.0107 -0.5800 H 0 0 0 0 0 0 -2.8160 8.6906 -1.4901 H 0 0 0 0 0 0 0.7346 8.5267 -2.2766 H 0 0 0 0 0 0 -0.9122 8.3643 -2.8753 H 0 0 0 0 0 0 -0.5702 9.3545 -1.4348 H 0 0 0 0 0 0 -2.6886 0.3797 1.2589 H 0 0 0 0 0 0 -3.2066 1.1435 -0.2491 H 0 0 0 0 0 0 -2.1376 -0.2600 -0.2979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00194603 > -33.0988 > 6.06858e-05 > 1 > ZINC00194603-455 $$$$ ZINC00194767 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.4423 8.0603 1.2892 C 0 0 0 0 0 0 2.0368 8.2118 0.8072 C 0 0 0 0 0 0 1.1041 7.3551 0.2799 C 0 0 0 0 0 0 -0.0477 8.1526 0.0142 C 0 0 0 0 0 0 0.2516 9.4274 0.4085 C 0 0 0 0 0 0 1.5222 9.4698 0.8960 O 0 0 0 0 0 0 -0.4974 10.7298 0.4070 C 0 0 0 0 0 0 -0.6182 11.2659 1.8444 C 0 0 0 0 0 0 0.2480 11.7606 -0.4589 C 0 0 0 0 0 0 -1.9153 10.5448 -0.1661 C 0 0 0 0 0 0 1.3510 5.9155 0.0437 C 0 0 0 0 0 0 2.4885 5.4730 -0.1085 O 0 0 0 0 0 0 0.2466 5.1523 0.0784 N 0 0 0 0 0 0 0.1013 3.7499 -0.1152 C 0 0 0 0 0 0 -1.1076 3.1617 0.3161 C 0 0 0 0 0 0 -1.3331 1.7823 0.1438 C 0 0 0 0 0 0 -0.3536 0.9782 -0.4678 C 0 0 0 0 0 0 0.8508 1.5538 -0.9106 C 0 0 0 0 0 0 1.0780 2.9347 -0.7408 C 0 0 0 0 0 0 1.7912 0.7660 -1.5063 O 0 0 0 0 0 0 4.1064 7.8092 0.4621 H 0 0 0 0 0 0 3.8047 8.9810 1.7465 H 0 0 0 0 0 0 3.5136 7.2640 2.0300 H 0 0 0 0 0 0 -0.9827 7.8361 -0.4224 H 0 0 0 0 0 0 0.3638 11.4410 2.2860 H 0 0 0 0 0 0 -1.1643 12.2089 1.8776 H 0 0 0 0 0 0 -1.1409 10.5572 2.4877 H 0 0 0 0 0 0 0.3538 11.4103 -1.4862 H 0 0 0 0 0 0 -0.2752 12.7167 -0.4869 H 0 0 0 0 0 0 1.2521 11.9482 -0.0761 H 0 0 0 0 0 0 -2.4923 9.8307 0.4225 H 0 0 0 0 0 0 -2.4688 11.4844 -0.1726 H 0 0 0 0 0 0 -1.8842 10.1781 -1.1928 H 0 0 0 0 0 0 -0.5895 5.6581 0.3181 H 0 0 0 0 0 0 -1.8725 3.7602 0.7895 H 0 0 0 0 0 0 -2.2579 1.3378 0.4811 H 0 0 0 0 0 0 -0.5254 -0.0804 -0.5997 H 0 0 0 0 0 0 2.0029 3.3559 -1.1030 H 0 0 0 0 0 0 2.5838 1.2306 -1.7287 H 0 0 0 0 0 0 1 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 11 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 9 1 0 0 0 7 10 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 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 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00194767 > -1.86072 > 8.95582e-05 > 1 > ZINC00194767-456 $$$$ 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 > ZINC00195023-457 $$$$ ZINC00199617 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7581 1.1781 -0.5368 C 0 0 0 0 0 0 -1.3730 1.7830 -0.3531 C 0 0 0 0 0 0 -0.2597 0.9482 -0.5734 C 0 0 0 0 0 0 1.0277 1.4945 -0.4676 C 0 0 0 0 0 0 1.2482 2.7863 -0.1793 N 0 0 0 0 0 0 0.1957 3.6047 0.0320 C 0 0 0 0 0 0 -1.1560 3.1474 -0.0001 C 0 0 0 0 0 0 -2.3044 4.0904 0.2783 C 0 0 0 0 0 0 -2.3425 5.2211 -0.1957 O 0 0 0 0 0 0 -3.2331 3.6807 1.1351 N 0 0 0 0 0 0 0.4922 4.8990 0.2759 N 0 0 0 0 0 0 1.6050 5.6577 0.2945 C 0 0 0 0 0 0 2.7999 5.2104 0.8962 C 0 0 0 0 0 0 3.9410 6.0353 0.9218 C 0 0 0 0 0 0 3.9014 7.3305 0.3491 C 0 0 0 0 0 0 2.7020 7.7738 -0.2416 C 0 0 0 0 0 0 1.5614 6.9487 -0.2681 C 0 0 0 0 0 0 4.9667 8.2036 0.3290 O 0 0 0 0 0 0 6.1946 7.7728 0.8971 C 0 0 0 0 0 0 2.2574 0.6467 -0.7034 C 0 0 0 0 0 0 -3.2100 0.9477 0.4273 H 0 0 0 0 0 0 -3.4147 1.8555 -1.0837 H 0 0 0 0 0 0 -2.7067 0.2517 -1.1095 H 0 0 0 0 0 0 -0.3851 -0.0921 -0.8358 H 0 0 0 0 0 0 -3.1348 2.7924 1.5967 H 0 0 0 0 0 0 -3.9780 4.3195 1.3636 H 0 0 0 0 0 0 -0.3534 5.4487 0.1681 H 0 0 0 0 0 0 2.8454 4.2261 1.3387 H 0 0 0 0 0 0 4.8326 5.6472 1.3879 H 0 0 0 0 0 0 2.6584 8.7592 -0.6809 H 0 0 0 0 0 0 0.6564 7.3150 -0.7304 H 0 0 0 0 0 0 6.0877 7.5581 1.9612 H 0 0 0 0 0 0 6.5820 6.8900 0.3866 H 0 0 0 0 0 0 6.9361 8.5648 0.7939 H 0 0 0 0 0 0 2.4990 0.6293 -1.7658 H 0 0 0 0 0 0 3.1147 1.0500 -0.1634 H 0 0 0 0 0 0 2.0936 -0.3761 -0.3656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00199617 > -33.2037 > 0.00015059 > 1 > ZINC00199617-458 $$$$ ZINC00199651 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.0728 8.3416 0.3119 C 0 0 0 0 0 0 3.8636 7.4300 0.2898 C 0 0 0 0 0 0 2.6615 7.8603 -0.3076 C 0 0 0 0 0 0 1.5373 7.0118 -0.3271 C 0 0 0 0 0 0 1.6040 5.7243 0.2451 C 0 0 0 0 0 0 2.8067 5.3012 0.8513 C 0 0 0 0 0 0 3.9319 6.1479 0.8716 C 0 0 0 0 0 0 0.5031 4.9476 0.2319 N 0 0 0 0 0 0 0.2257 3.6446 0.0133 C 0 0 0 0 0 0 -1.1185 3.1644 0.0060 C 0 0 0 0 0 0 -1.3171 1.7905 -0.3199 C 0 0 0 0 0 0 -0.1929 0.9702 -0.5392 C 0 0 0 0 0 0 1.0863 1.5396 -0.4594 C 0 0 0 0 0 0 1.2886 2.8397 -0.1969 N 0 0 0 0 0 0 2.3273 0.7083 -0.6950 C 0 0 0 0 0 0 -2.6942 1.1600 -0.4742 C 0 0 0 0 0 0 -2.2792 4.0926 0.2828 C 0 0 0 0 0 0 -2.3469 5.2115 -0.2154 O 0 0 0 0 0 0 -3.1860 3.6843 1.1635 N 0 0 0 0 0 0 5.0667 8.9523 1.2148 H 0 0 0 0 0 0 5.9966 7.7625 0.2941 H 0 0 0 0 0 0 5.0761 9.0053 -0.5532 H 0 0 0 0 0 0 2.5944 8.8414 -0.7543 H 0 0 0 0 0 0 0.6247 7.3565 -0.7913 H 0 0 0 0 0 0 2.8694 4.3211 1.3011 H 0 0 0 0 0 0 4.8444 5.8046 1.3361 H 0 0 0 0 0 0 -0.3493 5.4856 0.1235 H 0 0 0 0 0 0 -0.3041 -0.0767 -0.7812 H 0 0 0 0 0 0 2.5529 0.6704 -1.7604 H 0 0 0 0 0 0 3.1853 1.1391 -0.1780 H 0 0 0 0 0 0 2.1869 -0.3091 -0.3311 H 0 0 0 0 0 0 -3.1299 0.9405 0.4999 H 0 0 0 0 0 0 -3.3688 1.8164 -1.0248 H 0 0 0 0 0 0 -2.6349 0.2239 -1.0302 H 0 0 0 0 0 0 -3.0619 2.8088 1.6430 H 0 0 0 0 0 0 -3.9386 4.3141 1.3912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00199651 > -31.8627 > 0.000130043 > 1 > ZINC00199651-459 $$$$ ZINC00204006 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.6659 3.1973 -0.1118 C 0 0 0 0 0 0 2.3168 3.8924 -0.0476 C 0 0 0 0 0 0 1.3736 3.6391 -1.0694 C 0 0 0 0 0 0 0.1093 4.2566 -1.0458 C 0 0 0 0 0 0 -0.2028 5.1318 0.0115 C 0 0 0 0 0 0 0.7198 5.3880 1.0439 C 0 0 0 0 0 0 1.9951 4.7783 1.0153 C 0 0 0 0 0 0 2.9987 5.0625 2.1284 C 0 0 0 0 0 0 2.7076 6.2217 2.8852 O 0 0 0 0 0 0 -1.5258 5.7780 0.0474 C 0 0 0 0 0 0 -1.7389 7.2463 0.0708 C 0 0 0 0 0 0 -0.6642 8.1650 0.0142 C 0 0 0 0 0 0 -0.9085 9.5519 0.0388 C 0 0 0 0 0 0 -2.2280 10.0353 0.1132 C 0 0 0 0 0 0 -3.3052 9.1301 0.1570 C 0 0 0 0 0 0 -3.0662 7.7379 0.1321 C 0 0 0 0 0 0 -4.2096 6.7620 0.1587 C 0 0 0 0 0 0 -5.3783 7.1463 0.2262 O 0 0 0 0 0 0 -3.8502 5.4536 0.0942 N 0 0 0 0 0 0 -2.5493 4.9827 0.0429 N 0 0 0 0 0 0 -4.8797 4.4176 0.0968 C 0 0 0 0 0 0 3.8863 2.6916 0.8286 H 0 0 0 0 0 0 3.6889 2.4463 -0.9021 H 0 0 0 0 0 0 4.4569 3.9195 -0.3152 H 0 0 0 0 0 0 1.6131 2.9659 -1.8797 H 0 0 0 0 0 0 -0.6099 4.0583 -1.8278 H 0 0 0 0 0 0 0.4498 6.0516 1.8532 H 0 0 0 0 0 0 3.9953 5.1860 1.7040 H 0 0 0 0 0 0 3.0341 4.2012 2.7966 H 0 0 0 0 0 0 3.3650 6.3184 3.5574 H 0 0 0 0 0 0 0.3571 7.8192 -0.0502 H 0 0 0 0 0 0 -0.0808 10.2454 -0.0005 H 0 0 0 0 0 0 -2.4156 11.0994 0.1318 H 0 0 0 0 0 0 -4.3191 9.5027 0.2064 H 0 0 0 0 0 0 -5.5561 4.5494 -0.7488 H 0 0 0 0 0 0 -4.4540 3.4155 0.0305 H 0 0 0 0 0 0 -5.4698 4.4696 1.0129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00204006 > 38.0757 > 8.1679e-05 > 1 > ZINC00204006-460 $$$$ ZINC00207253 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.9211 4.9868 -4.2582 C 0 0 0 0 0 0 -0.3150 5.1859 -2.9928 O 0 0 0 0 0 0 -0.0168 3.9583 -2.3380 C 0 0 0 0 0 0 0.6246 4.3063 -1.0325 C 0 0 0 0 0 0 1.1331 3.4928 -0.0497 C 0 0 0 0 0 0 1.6444 4.3618 0.9825 C 0 0 0 0 0 0 2.2692 4.1644 2.2369 C 0 0 0 0 0 0 2.6743 5.2487 3.0522 C 0 0 0 0 0 0 2.4438 6.5699 2.6011 C 0 0 0 0 0 0 1.8184 6.8034 1.3603 C 0 0 0 0 0 0 1.4268 5.7094 0.5713 C 0 0 0 0 0 0 0.8062 5.6243 -0.6539 N 0 0 0 0 0 0 0.5031 6.3761 -1.2578 H 0 0 0 0 0 0 3.3282 5.0014 4.3549 N 0 3 0 0 0 0 3.6444 5.9705 5.0374 O 0 0 0 0 0 0 3.5258 3.8378 4.6902 O 0 5 0 0 0 0 1.1920 2.0337 0.0338 C 0 0 0 0 0 0 0.0242 1.2650 -0.1559 C 0 0 0 0 0 0 0.0775 -0.1406 -0.0801 C 0 0 0 0 0 0 1.3008 -0.7861 0.1839 C 0 0 0 0 0 0 2.4701 -0.0245 0.3719 C 0 0 0 0 0 0 2.4154 1.3809 0.2962 C 0 0 0 0 0 0 -1.8646 4.4473 -4.1642 H 0 0 0 0 0 0 -1.1308 5.9514 -4.7205 H 0 0 0 0 0 0 -0.2643 4.4295 -4.9276 H 0 0 0 0 0 0 0.6616 3.3516 -2.9400 H 0 0 0 0 0 0 -0.9284 3.3830 -2.1711 H 0 0 0 0 0 0 2.4352 3.1538 2.5788 H 0 0 0 0 0 0 2.7475 7.4078 3.2136 H 0 0 0 0 0 0 1.6417 7.8133 1.0217 H 0 0 0 0 0 0 -0.9203 1.7525 -0.3474 H 0 0 0 0 0 0 -0.8212 -0.7234 -0.2205 H 0 0 0 0 0 0 1.3422 -1.8642 0.2437 H 0 0 0 0 0 0 3.4100 -0.5176 0.5736 H 0 0 0 0 0 0 3.3188 1.9574 0.4344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00207253 > 10.0178 > 0.000106737 > 1 > ZINC00207253-461 $$$$ ZINC00208671 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.7917 2.8026 -0.2281 C 0 0 0 0 0 0 3.3047 3.0623 -0.1284 C 0 0 0 0 0 0 2.8217 4.3985 -0.0627 C 0 0 0 0 0 0 1.4743 4.6364 0.0261 C 0 0 0 0 0 0 0.6316 3.5703 0.0509 N 0 0 0 0 0 0 1.1380 2.2594 -0.0141 C 0 0 0 0 0 0 2.4622 2.0309 -0.1040 N 0 0 0 0 0 0 0.0286 1.4489 0.0409 C 0 0 0 0 0 0 -1.0873 2.3328 0.1221 C 0 0 0 0 0 0 -0.7409 3.6014 0.1397 N 0 0 0 0 0 0 -2.5355 1.9550 0.1716 C 0 0 0 0 0 0 0.0224 -0.0173 0.0133 C 0 0 0 0 0 0 0.8386 -0.7187 -0.9012 C 0 0 0 0 0 0 0.8318 -2.1266 -0.9298 C 0 0 0 0 0 0 0.0103 -2.8453 -0.0420 C 0 0 0 0 0 0 -0.8024 -2.1546 0.8758 C 0 0 0 0 0 0 -0.7953 -0.7466 0.9042 C 0 0 0 0 0 0 0.0013 -4.5697 -0.0765 Cl 0 0 0 0 0 0 0.9605 5.8764 0.0868 N 0 0 0 0 0 0 5.3109 3.2321 0.6285 H 0 0 0 0 0 0 5.0010 1.7323 -0.2503 H 0 0 0 0 0 0 5.1945 3.2465 -1.1384 H 0 0 0 0 0 0 3.5213 5.2270 -0.0878 H 0 0 0 0 0 0 -2.8541 1.7558 1.1942 H 0 0 0 0 0 0 -3.1693 2.7504 -0.2215 H 0 0 0 0 0 0 -2.7325 1.0616 -0.4209 H 0 0 0 0 0 0 1.4771 -0.1803 -1.5869 H 0 0 0 0 0 0 1.4584 -2.6557 -1.6319 H 0 0 0 0 0 0 -1.4280 -2.7068 1.5611 H 0 0 0 0 0 0 -1.4144 -0.2325 1.6241 H 0 0 0 0 0 0 -0.0442 5.9447 0.2045 H 0 0 0 0 0 0 1.5086 6.7130 0.1996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00208671 > -4.30762 > 0.000169529 > 1 > ZINC00208671-462 $$$$ ZINC00209577 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0656 2.4379 -0.1087 C 0 0 0 0 0 0 -0.6991 2.0087 1.1466 C 0 0 0 0 0 0 -0.0354 1.3104 2.2010 C 0 0 0 0 0 0 -0.7516 0.9732 3.3726 C 0 0 0 0 0 0 -2.1038 1.3212 3.5168 C 0 0 0 0 0 0 -2.7617 1.9927 2.4747 C 0 0 0 0 0 0 -2.0834 2.3270 1.2827 C 0 0 0 0 0 0 -2.8560 2.9986 0.2183 N 0 3 0 0 0 0 -3.5988 3.9161 0.5527 O 0 0 0 0 0 0 -2.7505 2.5868 -0.9323 O 0 5 0 0 0 0 1.4026 0.8763 2.0990 C 0 0 0 0 0 0 1.8459 0.3406 1.0860 O 0 0 0 0 0 0 2.1474 1.1446 3.1794 N 0 0 0 0 0 0 3.5666 0.8396 3.3284 C 0 0 0 0 0 0 3.7323 -0.5650 3.9492 C 0 0 0 0 0 0 5.1674 -1.1069 3.8431 C 0 0 0 0 0 0 6.1130 -0.7146 4.9921 C 0 0 0 0 0 0 6.0094 0.7334 5.5018 C 0 0 0 0 0 0 5.7247 1.7911 4.4230 C 0 0 0 0 0 0 4.2220 1.9697 4.1450 C 0 0 0 0 0 0 0.0423 1.6410 -0.8530 H 0 0 0 0 0 0 1.1081 2.6750 0.1020 H 0 0 0 0 0 0 -0.3506 3.3387 -0.5586 H 0 0 0 0 0 0 -0.2670 0.4244 4.1682 H 0 0 0 0 0 0 -2.6414 1.0575 4.4166 H 0 0 0 0 0 0 -3.8076 2.2449 2.5784 H 0 0 0 0 0 0 1.6852 1.6164 3.9396 H 0 0 0 0 0 0 4.0244 0.8372 2.3362 H 0 0 0 0 0 0 3.3843 -0.5875 4.9826 H 0 0 0 0 0 0 3.0880 -1.2561 3.4029 H 0 0 0 0 0 0 5.6006 -0.8030 2.8891 H 0 0 0 0 0 0 5.1298 -2.1962 3.8001 H 0 0 0 0 0 0 7.1363 -0.9047 4.6650 H 0 0 0 0 0 0 5.9510 -1.3862 5.8364 H 0 0 0 0 0 0 6.9466 0.9798 6.0032 H 0 0 0 0 0 0 5.2478 0.7933 6.2805 H 0 0 0 0 0 0 6.2749 1.5782 3.5054 H 0 0 0 0 0 0 6.1087 2.7469 4.7819 H 0 0 0 0 0 0 4.0911 2.9046 3.5975 H 0 0 0 0 0 0 3.6953 2.1067 5.0904 H 0 0 0 0 0 0 1 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 11 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 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 20 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 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00209577 > 31.8044 > 4.20218e-05 > 1 > ZINC00209577-463 $$$$ ZINC00210209 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.3116 3.4370 -5.5143 C 0 0 0 0 0 0 -5.8266 3.8291 -5.5033 C 0 0 0 0 0 0 -5.5916 5.1864 -6.1825 C 0 0 0 0 0 0 -5.2536 3.8055 -4.0928 C 0 0 0 0 0 0 -4.2116 2.9114 -3.7680 C 0 0 0 0 0 0 -3.6746 2.8878 -2.4668 C 0 0 0 0 0 0 -4.1720 3.7608 -1.4770 C 0 0 0 0 0 0 -5.2175 4.6512 -1.7971 C 0 0 0 0 0 0 -5.7540 4.6740 -3.0986 C 0 0 0 0 0 0 -3.5805 3.7467 -0.0787 C 0 0 0 0 0 0 -2.1431 3.9712 -0.1018 N 0 0 0 0 0 0 -1.1500 3.0669 0.2602 C 0 0 0 0 0 0 -1.1635 1.7362 0.7220 C 0 0 0 0 0 0 0.0589 1.0936 1.0038 C 0 0 0 0 0 0 1.2778 1.7805 0.8238 C 0 0 0 0 0 0 1.2839 3.1134 0.3602 C 0 0 0 0 0 0 0.0730 3.7757 0.0710 C 0 0 0 0 0 0 -0.1515 5.0587 -0.3867 N 0 0 0 0 0 0 -1.4847 5.0948 -0.4711 C 0 0 0 0 0 0 -2.1820 6.3295 -0.9473 C 0 0 0 0 0 0 -1.2696 7.3995 -0.9785 O 0 0 0 0 0 0 -7.9213 4.1463 -4.9546 H 0 0 0 0 0 0 -7.7003 3.3985 -6.5321 H 0 0 0 0 0 0 -7.4567 2.4520 -5.0694 H 0 0 0 0 0 0 -5.2930 3.0802 -6.0907 H 0 0 0 0 0 0 -5.9510 5.1786 -7.2117 H 0 0 0 0 0 0 -6.1037 5.9944 -5.6598 H 0 0 0 0 0 0 -4.5288 5.4297 -6.2074 H 0 0 0 0 0 0 -3.8155 2.2395 -4.5157 H 0 0 0 0 0 0 -2.8728 2.2018 -2.2327 H 0 0 0 0 0 0 -5.6127 5.3245 -1.0502 H 0 0 0 0 0 0 -6.5523 5.3632 -3.3322 H 0 0 0 0 0 0 -3.7933 2.7843 0.3867 H 0 0 0 0 0 0 -4.0448 4.5073 0.5502 H 0 0 0 0 0 0 -2.0962 1.2111 0.8570 H 0 0 0 0 0 0 0.0650 0.0712 1.3587 H 0 0 0 0 0 0 2.2132 1.2830 1.0416 H 0 0 0 0 0 0 2.2142 3.6418 0.2207 H 0 0 0 0 0 0 -2.5768 6.1569 -1.9492 H 0 0 0 0 0 0 -3.0149 6.5753 -0.2885 H 0 0 0 0 0 0 -0.4296 6.9585 -0.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 11 1 0 0 0 10 33 1 0 0 0 10 34 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 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00210209 > -5.11524 > 4.85249e-05 > 1 > ZINC00210209-464 $$$$ ZINC00210209 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.4168 3.8340 -5.4970 C 0 0 0 0 0 0 -5.9428 4.2655 -5.4882 C 0 0 0 0 0 0 -5.7821 5.7456 -5.8661 C 0 0 0 0 0 0 -5.2782 3.9549 -4.1535 C 0 0 0 0 0 0 -4.2043 3.0416 -4.0943 C 0 0 0 0 0 0 -3.5902 2.7455 -2.8625 C 0 0 0 0 0 0 -4.0418 3.3645 -1.6788 C 0 0 0 0 0 0 -5.1219 4.2692 -1.7322 C 0 0 0 0 0 0 -5.7345 4.5647 -2.9648 C 0 0 0 0 0 0 -3.3572 3.0662 -0.3603 C 0 0 0 0 0 0 -1.9828 3.6043 -0.3076 N 0 0 0 0 0 0 -1.0368 2.9546 0.4951 C 0 0 0 0 0 0 -1.1017 1.8142 1.2952 C 0 0 0 0 0 0 0.0785 1.4365 1.9728 C 0 0 0 0 0 0 1.2693 2.1838 1.8466 C 0 0 0 0 0 0 1.3270 3.3427 1.0400 C 0 0 0 0 0 0 0.1556 3.7043 0.3776 C 0 0 0 0 0 0 -1.4272 4.7198 -0.8701 C 0 0 0 0 0 0 -2.0403 5.7568 -1.7556 C 0 0 0 0 0 0 -1.1331 6.8196 -1.9930 O 0 0 0 0 0 0 -8.0053 4.3826 -4.7614 H 0 0 0 0 0 0 -7.8703 4.0042 -6.4739 H 0 0 0 0 0 0 -7.5133 2.7712 -5.2723 H 0 0 0 0 0 0 -5.4352 3.6813 -6.2576 H 0 0 0 0 0 0 -6.2118 5.9474 -6.8478 H 0 0 0 0 0 0 -6.2768 6.4022 -5.1503 H 0 0 0 0 0 0 -4.7295 6.0268 -5.9055 H 0 0 0 0 0 0 -3.8508 2.5585 -4.9943 H 0 0 0 0 0 0 -2.7694 2.0434 -2.8309 H 0 0 0 0 0 0 -5.4883 4.7423 -0.8322 H 0 0 0 0 0 0 -6.5640 5.2568 -2.9951 H 0 0 0 0 0 0 -3.3354 1.9830 -0.2386 H 0 0 0 0 0 0 -3.9198 3.4828 0.4770 H 0 0 0 0 0 0 -2.0067 1.2328 1.4030 H 0 0 0 0 0 0 0.0683 0.5536 2.6028 H 0 0 0 0 0 0 2.1545 1.8605 2.3833 H 0 0 0 0 0 0 2.2417 3.9130 0.9524 H 0 0 0 0 0 0 -2.3209 5.3081 -2.7092 H 0 0 0 0 0 0 -2.9467 6.1454 -1.2898 H 0 0 0 0 0 0 -1.5610 7.4493 -2.5594 H 0 0 0 0 0 0 -0.1329 4.7734 -0.4656 N 0 3 0 0 0 0 0.4530 5.5407 -0.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 41 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00210209 > 17.2357 > 0.00012258 > 1 > ZINC00210209-465 $$$$ ZINC00210340 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.9107 -3.5268 -5.8623 C 0 0 0 0 0 0 -4.4276 -2.1073 -5.5556 C 0 0 0 0 0 0 -5.9614 -2.1907 -5.3973 C 0 0 0 0 0 0 -4.1295 -1.1834 -6.7527 C 0 0 0 0 0 0 -3.7235 -1.5625 -4.2998 C 0 0 0 0 0 0 -2.3143 -1.4341 -4.2922 C 0 0 0 0 0 0 -1.6358 -0.9315 -3.1658 C 0 0 0 0 0 0 -2.3567 -0.5472 -2.0190 C 0 0 0 0 0 0 -3.7599 -0.6656 -2.0125 C 0 0 0 0 0 0 -4.4366 -1.1687 -3.1404 C 0 0 0 0 0 0 -1.6269 -0.0090 -0.7993 C 0 0 0 0 0 0 -1.4020 1.4412 -0.7285 N 0 0 0 0 0 0 -0.7362 2.0240 0.3646 C 0 0 0 0 0 0 -0.1838 1.4487 1.5230 C 0 0 0 0 0 0 0.4304 2.3230 2.4512 C 0 0 0 0 0 0 0.4804 3.7217 2.2115 C 0 0 0 0 0 0 -0.0827 4.2766 1.0381 C 0 0 0 0 0 0 -0.6838 3.3823 0.1387 C 0 0 0 0 0 0 -1.3151 3.5988 -1.0803 N 0 0 0 0 0 0 -1.4366 4.4962 -1.5184 H 0 0 0 0 0 0 -1.7423 2.4348 -1.5941 C 0 0 0 0 0 0 -2.3319 2.3473 -2.6645 O 0 0 0 0 0 0 -4.0892 -4.1983 -5.0216 H 0 0 0 0 0 0 -4.4075 -3.9528 -6.7344 H 0 0 0 0 0 0 -2.8404 -3.5393 -6.0668 H 0 0 0 0 0 0 -6.4000 -1.2096 -5.2110 H 0 0 0 0 0 0 -6.4322 -2.5821 -6.2996 H 0 0 0 0 0 0 -6.2460 -2.8512 -4.5774 H 0 0 0 0 0 0 -3.0645 -1.1342 -6.9788 H 0 0 0 0 0 0 -4.6338 -1.5245 -7.6572 H 0 0 0 0 0 0 -4.4650 -0.1649 -6.5529 H 0 0 0 0 0 0 -1.7373 -1.7144 -5.1601 H 0 0 0 0 0 0 -0.5607 -0.8336 -3.1901 H 0 0 0 0 0 0 -4.3254 -0.3620 -1.1441 H 0 0 0 0 0 0 -5.5116 -1.2340 -3.0890 H 0 0 0 0 0 0 -0.6590 -0.5071 -0.7346 H 0 0 0 0 0 0 -2.1808 -0.3115 0.0899 H 0 0 0 0 0 0 -0.2242 0.3841 1.7012 H 0 0 0 0 0 0 0.8669 1.9202 3.3542 H 0 0 0 0 0 0 0.9544 4.3707 2.9340 H 0 0 0 0 0 0 -0.0494 5.3394 0.8471 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 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 > ZINC00210340 > 11.8418 > 0.000128549 > 1 > ZINC00210340-466 $$$$ ZINC00210711 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.9090 1.9257 0.6174 C 0 0 0 0 0 0 0.7366 3.3223 0.5780 C 0 0 0 0 0 0 -0.1131 3.9071 -0.3895 C 0 0 0 0 0 0 -0.8042 3.0721 -1.2956 C 0 0 0 0 0 0 -0.6395 1.6677 -1.2668 C 0 0 0 0 0 0 0.2279 1.1048 -0.3020 C 0 0 0 0 0 0 -1.3596 0.8038 -2.2257 N 0 3 0 0 0 0 -1.2016 -0.4103 -2.1414 O 0 0 0 0 0 0 -2.0763 1.3388 -3.0652 O 0 5 0 0 0 0 -0.3270 5.3925 -0.4385 C 0 0 0 0 0 0 -1.4156 5.8504 -0.7781 O 0 0 0 0 0 0 0.7708 6.1203 -0.1750 N 0 0 0 0 0 0 0.9302 7.5334 -0.1212 C 0 0 0 0 0 0 -0.1578 8.4012 0.1371 C 0 0 0 0 0 0 0.0416 9.7890 0.2254 C 0 0 0 0 0 0 1.3302 10.3247 0.0689 C 0 0 0 0 0 0 2.4290 9.4779 -0.1764 C 0 0 0 0 0 0 2.2347 8.0742 -0.2790 C 0 0 0 0 0 0 3.4219 7.1445 -0.5407 C 0 0 0 0 0 0 4.6939 7.8599 -1.0159 C 0 0 0 0 0 0 4.9596 9.1217 -0.1944 C 0 0 0 0 0 0 3.8019 10.1145 -0.3423 C 0 0 0 0 0 0 1.5574 1.4804 1.3589 H 0 0 0 0 0 0 1.2480 3.9349 1.3074 H 0 0 0 0 0 0 -1.4702 3.5185 -2.0222 H 0 0 0 0 0 0 0.3660 0.0336 -0.2605 H 0 0 0 0 0 0 1.6101 5.5814 -0.0511 H 0 0 0 0 0 0 -1.1588 8.0225 0.2813 H 0 0 0 0 0 0 -0.7971 10.4419 0.4183 H 0 0 0 0 0 0 1.4722 11.3937 0.1392 H 0 0 0 0 0 0 3.6351 6.6140 0.3880 H 0 0 0 0 0 0 3.1505 6.3928 -1.2829 H 0 0 0 0 0 0 4.5786 8.1413 -2.0637 H 0 0 0 0 0 0 5.5463 7.1813 -0.9709 H 0 0 0 0 0 0 5.8962 9.5908 -0.4974 H 0 0 0 0 0 0 5.0733 8.8486 0.8556 H 0 0 0 0 0 0 3.8365 10.5711 -1.3323 H 0 0 0 0 0 0 3.9191 10.9254 0.3779 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 10 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 8 2 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 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 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00210711 > 19.805 > 0.000152626 > 1 > ZINC00210711-467 $$$$ ZINC00210799 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6121 1.6488 0.2491 C 0 0 0 0 0 0 -2.4667 0.1365 0.3856 C 0 0 0 0 0 0 -3.5748 -0.6344 0.4591 C 0 0 0 0 0 0 -3.6034 -2.1427 0.6209 C 0 0 0 0 0 0 -2.2944 -2.6520 1.2416 C 0 0 2 0 0 0 -2.2683 -2.2686 2.2640 H 0 0 0 0 0 0 -1.0716 -2.0542 0.5228 C 0 0 0 0 0 0 -1.1518 -0.5457 0.4250 C 0 0 0 0 0 0 0.0191 0.0007 0.3724 N 0 0 0 0 0 0 0.2015 1.3375 0.2877 N 0 0 0 0 0 0 1.3928 1.9397 0.1822 C 0 0 0 0 0 0 2.4636 1.3380 0.1067 O 0 0 0 0 0 0 1.3337 3.4357 0.0701 C 0 0 0 0 0 0 0.3510 4.1908 0.7478 C 0 0 0 0 0 0 0.3650 5.5884 0.6080 C 0 0 0 0 0 0 1.2673 6.2456 -0.1425 N 0 0 0 0 0 0 2.2139 5.5269 -0.7749 C 0 0 0 0 0 0 2.2888 4.1284 -0.6983 C 0 0 0 0 0 0 -2.2397 -4.1741 1.3395 C 0 0 0 0 0 0 -2.1938 -4.7997 2.5276 C 0 0 0 0 0 0 -2.2368 -4.9601 0.0389 C 0 0 0 0 0 0 -2.1472 2.0123 -0.6684 H 0 0 0 0 0 0 -3.6634 1.9352 0.1975 H 0 0 0 0 0 0 -2.1924 2.1614 1.1148 H 0 0 0 0 0 0 -4.5486 -0.1691 0.3964 H 0 0 0 0 0 0 -3.7879 -2.5820 -0.3594 H 0 0 0 0 0 0 -4.4453 -2.4177 1.2579 H 0 0 0 0 0 0 -0.9932 -2.4546 -0.4874 H 0 0 0 0 0 0 -0.1632 -2.3596 1.0458 H 0 0 0 0 0 0 -0.6402 1.8939 0.2821 H 0 0 0 0 0 0 -0.3856 3.7290 1.3870 H 0 0 0 0 0 0 -0.3688 6.1962 1.1166 H 0 0 0 0 0 0 2.9314 6.0838 -1.3593 H 0 0 0 0 0 0 3.0705 3.5905 -1.2168 H 0 0 0 0 0 0 -2.1950 -4.2487 3.4568 H 0 0 0 0 0 0 -2.1541 -5.8773 2.5942 H 0 0 0 0 0 0 -1.3654 -4.7138 -0.5668 H 0 0 0 0 0 0 -2.2083 -6.0337 0.2279 H 0 0 0 0 0 0 -3.1332 -4.7567 -0.5458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 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 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00210799 > 5_R_19_7_4_6 > -25.2206 > 9.52344e-05 > 1 > 5_R_19_7_4_6 > 5_R_19_7_4_6 > ZINC00210799-468 $$$$ ZINC00213316 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.4797 2.9301 -2.8392 C 0 0 0 0 0 0 3.3820 2.6685 -1.3289 C 0 0 0 0 0 0 3.4372 3.9736 -0.5209 C 0 0 0 0 0 0 2.1446 1.8516 -0.9834 C 0 0 0 0 0 0 0.8527 2.3615 -1.2349 C 0 0 0 0 0 0 -0.2871 1.6015 -0.9100 C 0 0 0 0 0 0 -0.1513 0.3279 -0.3189 C 0 0 0 0 0 0 1.1385 -0.1887 -0.0848 C 0 0 0 0 0 0 2.2800 0.5698 -0.4096 C 0 0 0 0 0 0 -1.3286 -0.4798 0.0164 C 0 0 0 0 0 0 -2.3842 -0.1114 0.7724 C 0 0 0 0 0 0 -2.6439 1.0857 1.5791 C 0 0 0 0 0 0 -1.8700 2.2222 1.8863 C 0 0 0 0 0 0 -2.4345 3.2098 2.7244 C 0 0 0 0 0 0 -3.7397 3.0517 3.2502 C 0 0 0 0 0 0 -4.4997 1.8977 2.9562 C 0 0 0 0 0 0 -3.9130 0.9343 2.1187 C 0 0 0 0 0 0 -4.4284 -0.2960 1.7078 N 0 0 0 0 0 0 -3.5624 -0.9622 0.9322 C 0 0 0 0 0 0 -3.7697 -2.0780 0.4631 O 0 0 0 0 0 0 -1.7197 4.3164 3.0331 F 0 0 0 0 0 0 2.6420 3.5262 -3.2013 H 0 0 0 0 0 0 4.3970 3.4645 -3.0872 H 0 0 0 0 0 0 3.4844 1.9927 -3.3965 H 0 0 0 0 0 0 4.2570 2.0803 -1.0480 H 0 0 0 0 0 0 4.3536 4.5263 -0.7286 H 0 0 0 0 0 0 2.5969 4.6284 -0.7524 H 0 0 0 0 0 0 3.4121 3.7692 0.5500 H 0 0 0 0 0 0 0.7302 3.3376 -1.6806 H 0 0 0 0 0 0 -1.2700 2.0010 -1.1146 H 0 0 0 0 0 0 1.2566 -1.1689 0.3541 H 0 0 0 0 0 0 3.2600 0.1592 -0.2149 H 0 0 0 0 0 0 -1.3764 -1.4388 -0.4821 H 0 0 0 0 0 0 -0.8657 2.3460 1.5131 H 0 0 0 0 0 0 -4.1485 3.8191 3.8907 H 0 0 0 0 0 0 -5.4894 1.7643 3.3680 H 0 0 0 0 0 0 -5.3302 -0.6511 1.9814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 M END > ZINC00213316 > 14.6585 > 4.79978e-05 > 1 > ZINC00213316-469 $$$$ ZINC00213324 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.7882 -0.3146 0.6946 C 0 0 0 0 0 0 -0.2875 -0.0185 0.7033 C 0 0 0 0 0 0 -0.0995 1.3467 0.3610 O 0 0 0 0 0 0 1.1892 1.8282 0.2841 C 0 0 0 0 0 0 2.3477 1.0638 0.5658 C 0 0 0 0 0 0 3.6274 1.6425 0.4601 C 0 0 0 0 0 0 3.7806 2.9891 0.0666 C 0 0 0 0 0 0 2.6259 3.7497 -0.2069 C 0 0 0 0 0 0 1.3456 3.1738 -0.0994 C 0 0 0 0 0 0 5.0978 3.6387 -0.0549 C 0 0 0 0 0 0 6.2565 3.1735 -0.5755 C 0 0 0 0 0 0 7.5417 3.8672 -0.5865 C 0 0 0 0 0 0 7.9342 5.1205 -0.0810 C 0 0 0 0 0 0 9.2807 5.5137 -0.2547 C 0 0 0 0 0 0 10.2014 4.6665 -0.9196 C 0 0 0 0 0 0 9.7931 3.4106 -1.4238 C 0 0 0 0 0 0 8.4492 3.0474 -1.2354 C 0 0 0 0 0 0 7.7853 1.8866 -1.6307 N 0 0 0 0 0 0 6.4893 1.9082 -1.2860 C 0 0 0 0 0 0 5.7041 1.0106 -1.5737 O 0 0 0 0 0 0 9.6949 6.7115 0.2187 F 0 0 0 0 0 0 -2.3133 0.3144 1.4137 H 0 0 0 0 0 0 -2.2160 -0.1266 -0.2903 H 0 0 0 0 0 0 -1.9829 -1.3554 0.9527 H 0 0 0 0 0 0 0.2182 -0.6650 -0.0158 H 0 0 0 0 0 0 0.1207 -0.2222 1.6945 H 0 0 0 0 0 0 2.2854 0.0292 0.8647 H 0 0 0 0 0 0 4.4935 1.0393 0.6878 H 0 0 0 0 0 0 2.7160 4.7829 -0.5086 H 0 0 0 0 0 0 0.4706 3.7683 -0.3168 H 0 0 0 0 0 0 5.1382 4.6115 0.4108 H 0 0 0 0 0 0 7.2359 5.7687 0.4264 H 0 0 0 0 0 0 11.2249 4.9895 -1.0404 H 0 0 0 0 0 0 10.4906 2.7618 -1.9331 H 0 0 0 0 0 0 8.2175 1.1353 -2.1436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00213324 > 19.5873 > 0.000115388 > 1 > ZINC00213324-470 $$$$ ZINC00213463 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.8023 -1.7132 0.9604 C 0 0 0 0 0 0 -3.9752 -0.2797 0.4558 C 0 0 0 0 0 0 -2.6863 0.2952 0.3048 O 0 0 0 0 0 0 -2.5895 1.5949 -0.1490 C 0 0 0 0 0 0 -3.7108 2.4027 -0.4678 C 0 0 0 0 0 0 -3.5361 3.7213 -0.9291 C 0 0 0 0 0 0 -2.2418 4.2477 -1.0845 C 0 0 0 0 0 0 -1.1238 3.4540 -0.7717 C 0 0 0 0 0 0 -1.2907 2.1372 -0.2913 C 0 0 0 0 0 0 -0.1162 1.3106 0.0192 C 0 0 0 0 0 0 0.9145 1.6189 0.8341 C 0 0 0 0 0 0 1.1449 2.7482 1.7407 C 0 0 0 0 0 0 0.3572 3.8551 2.1129 C 0 0 0 0 0 0 0.8910 4.7741 3.0443 C 0 0 0 0 0 0 2.1799 4.5762 3.5975 C 0 0 0 0 0 0 2.9522 3.4493 3.2376 C 0 0 0 0 0 0 2.3960 2.5551 2.3078 C 0 0 0 0 0 0 2.9273 1.3610 1.8185 N 0 0 0 0 0 0 2.0893 0.7582 0.9642 C 0 0 0 0 0 0 2.3199 -0.3137 0.4109 O 0 0 0 0 0 0 -0.0383 6.1474 3.5169 Cl 0 0 0 0 0 0 -3.2199 -2.3064 0.2551 H 0 0 0 0 0 0 -3.2827 -1.7284 1.9186 H 0 0 0 0 0 0 -4.7680 -2.2008 1.0932 H 0 0 0 0 0 0 -4.5665 0.2926 1.1722 H 0 0 0 0 0 0 -4.5035 -0.2879 -0.4988 H 0 0 0 0 0 0 -4.7195 2.0334 -0.3683 H 0 0 0 0 0 0 -4.3977 4.3274 -1.1695 H 0 0 0 0 0 0 -2.1057 5.2567 -1.4463 H 0 0 0 0 0 0 -0.1303 3.8586 -0.9009 H 0 0 0 0 0 0 -0.0572 0.3888 -0.5437 H 0 0 0 0 0 0 -0.6357 4.0032 1.7188 H 0 0 0 0 0 0 2.5683 5.2890 4.3101 H 0 0 0 0 0 0 3.9284 3.2837 3.6694 H 0 0 0 0 0 0 3.8207 0.9853 2.0919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00213463 > 20.5891 > 6.18657e-05 > 1 > ZINC00213463-471 $$$$ ZINC00213488 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.3752 8.5054 2.2018 C 0 0 0 0 0 0 -0.3658 8.1308 0.7161 C 0 0 0 0 0 0 -0.4909 6.6342 0.5079 C 0 0 0 0 0 0 -1.7628 6.0400 0.3782 C 0 0 0 0 0 0 -1.8782 4.6494 0.1872 C 0 0 0 0 0 0 -0.7254 3.8417 0.1148 C 0 0 0 0 0 0 0.5453 4.4367 0.2657 C 0 0 0 0 0 0 0.6635 5.8269 0.4560 C 0 0 0 0 0 0 -0.8648 2.3938 -0.0733 C 0 0 0 0 0 0 -0.2658 1.6302 -1.0112 C 0 0 0 0 0 0 0.5639 1.9717 -2.1712 C 0 0 0 0 0 0 0.9681 3.1987 -2.7329 C 0 0 0 0 0 0 1.7805 3.1705 -3.8889 C 0 0 0 0 0 0 2.1650 1.9382 -4.4721 C 0 0 0 0 0 0 1.7345 0.7131 -3.9158 C 0 0 0 0 0 0 0.9302 0.7731 -2.7656 C 0 0 0 0 0 0 0.3498 -0.2751 -2.0497 N 0 0 0 0 0 0 -0.3824 0.1730 -1.0208 C 0 0 0 0 0 0 -1.0130 -0.5492 -0.2533 O 0 0 0 0 0 0 2.3044 4.6510 -4.6006 Cl 0 0 0 0 0 0 -1.3015 8.1870 2.6811 H 0 0 0 0 0 0 0.4532 8.0335 2.7310 H 0 0 0 0 0 0 -0.2846 9.5836 2.3333 H 0 0 0 0 0 0 0.5545 8.4836 0.2487 H 0 0 0 0 0 0 -1.1829 8.6359 0.1993 H 0 0 0 0 0 0 -2.6547 6.6477 0.4274 H 0 0 0 0 0 0 -2.8576 4.2038 0.0893 H 0 0 0 0 0 0 1.4358 3.8254 0.2349 H 0 0 0 0 0 0 1.6427 6.2696 0.5668 H 0 0 0 0 0 0 -1.4440 1.8918 0.6902 H 0 0 0 0 0 0 0.6622 4.1439 -2.3126 H 0 0 0 0 0 0 2.7842 1.9389 -5.3573 H 0 0 0 0 0 0 2.0109 -0.2292 -4.3659 H 0 0 0 0 0 0 0.4480 -1.2477 -2.2917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 M END > ZINC00213488 > 16.8958 > 0.000136574 > 1 > ZINC00213488-472 $$$$ ZINC00215530 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6701 -1.9311 -0.2520 C 0 0 0 0 0 0 1.3587 -0.4845 0.0212 C 0 0 0 0 0 0 0.1172 -0.0248 0.4122 C 0 0 0 0 0 0 0.0337 1.6987 0.6546 S 0 0 0 0 0 0 1.7223 1.8792 0.2301 C 0 0 0 0 0 0 2.3097 0.6175 -0.0883 C 0 0 0 0 0 0 3.6810 0.6999 -0.4400 C 0 0 0 0 0 0 4.3065 1.8932 -0.4454 N 0 0 0 0 0 0 3.6265 2.9892 -0.1221 C 0 0 0 0 0 0 2.3472 3.0898 0.2228 N 0 0 0 0 0 0 4.4037 4.2861 -0.1622 C 0 0 0 0 0 0 4.3903 -0.4009 -0.7560 N 0 0 0 0 0 0 5.6903 -0.6867 -0.9638 C 0 0 0 0 0 0 6.5180 0.1543 -1.7377 C 0 0 0 0 0 0 7.8679 -0.1791 -1.9524 C 0 0 0 0 0 0 8.3978 -1.3605 -1.3995 C 0 0 0 0 0 0 7.5806 -2.2199 -0.6291 C 0 0 0 0 0 0 6.2253 -1.8726 -0.4214 C 0 0 0 0 0 0 8.1300 -3.4616 -0.0510 N 0 3 0 0 0 0 9.3162 -3.7128 -0.2382 O 0 0 0 0 0 0 7.3739 -4.1878 0.5869 O 0 5 0 0 0 0 -1.1132 -0.8433 0.6358 C 0 0 0 0 0 0 2.0618 -2.0674 -1.2607 H 0 0 0 0 0 0 2.4083 -2.3162 0.4522 H 0 0 0 0 0 0 0.7907 -2.5697 -0.1694 H 0 0 0 0 0 0 4.2731 4.7681 -1.1306 H 0 0 0 0 0 0 4.0572 4.9697 0.6131 H 0 0 0 0 0 0 5.4682 4.1095 -0.0059 H 0 0 0 0 0 0 3.8161 -1.2118 -0.5910 H 0 0 0 0 0 0 6.1216 1.0622 -2.1700 H 0 0 0 0 0 0 8.4951 0.4736 -2.5419 H 0 0 0 0 0 0 9.4362 -1.6078 -1.5695 H 0 0 0 0 0 0 5.5992 -2.5247 0.1699 H 0 0 0 0 0 0 -1.9479 -0.2241 0.9656 H 0 0 0 0 0 0 -1.4165 -1.3466 -0.2824 H 0 0 0 0 0 0 -0.9417 -1.6017 1.3998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00215530 > -36.1844 > 9.09685e-05 > 1 > ZINC00215530-473 $$$$ 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 > ZINC00217234-474 $$$$ ZINC00217349 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.8467 -0.0187 0.0825 C 0 0 0 0 0 0 -1.3714 0.7814 1.2754 C 0 0 0 0 0 0 -0.4523 0.6274 2.3491 O 0 0 0 0 0 0 -0.6944 1.3182 3.5158 C 0 0 0 0 0 0 0.2067 1.2403 4.5284 C 0 0 0 0 0 0 1.4448 0.3611 4.4035 C 0 0 2 0 0 0 1.3045 -0.3305 3.5734 H 0 0 0 0 0 0 1.5591 -0.5332 5.6679 C 0 0 2 0 0 0 1.2472 0.2464 6.9646 C 0 0 0 0 0 0 1.7638 -0.3429 8.2663 C 0 0 0 0 0 0 3.2149 -0.8209 8.1454 C 0 0 0 0 0 0 3.3629 -1.8885 7.0567 C 0 0 0 0 0 0 2.8411 -1.3958 5.7072 C 0 0 0 0 0 0 3.3822 -1.7890 4.6742 O 0 0 0 0 0 0 0.5484 1.3142 6.9935 N 0 0 0 0 0 0 0.0546 1.9121 5.8278 C 0 0 0 0 0 0 -0.4664 3.1432 5.9749 C 0 0 0 0 0 0 2.6688 1.1747 4.0839 C 0 0 0 0 0 0 3.5000 1.2240 2.9992 C 0 0 0 0 0 0 4.4924 2.1994 3.2943 C 0 0 0 0 0 0 4.1941 2.6742 4.5394 C 0 0 0 0 0 0 3.0881 2.0577 5.0348 O 0 0 0 0 0 0 -1.8418 2.0122 3.6110 O 0 0 0 0 0 0 -0.7532 -1.0757 0.3327 H 0 0 0 0 0 0 0.1363 0.3398 -0.2240 H 0 0 0 0 0 0 -1.5170 0.0665 -0.7728 H 0 0 0 0 0 0 -1.4643 1.8330 0.9984 H 0 0 0 0 0 0 -2.3580 0.4128 1.5609 H 0 0 0 0 0 0 1.6911 0.4070 9.0559 H 0 0 0 0 0 0 1.1124 -1.1662 8.5612 H 0 0 0 0 0 0 3.8670 0.0267 7.9241 H 0 0 0 0 0 0 3.5505 -1.2238 9.1012 H 0 0 0 0 0 0 4.4100 -2.1720 6.9467 H 0 0 0 0 0 0 2.8154 -2.7906 7.3292 H 0 0 0 0 0 0 0.7510 -1.2593 5.5875 H 0 0 0 0 0 0 -0.5256 3.6085 6.9477 H 0 0 0 0 0 0 -0.8265 3.7160 5.1344 H 0 0 0 0 0 0 3.4039 0.6246 2.1056 H 0 0 0 0 0 0 5.3199 2.5127 2.6748 H 0 0 0 0 0 0 4.6393 3.4125 5.1905 H 0 0 0 0 0 0 -2.3271 1.8794 2.8146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 2 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 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00217349 > 6_S_18_5_8_7 > 25.0863 > 4.71844e-05 > 1 > 6_S_18_5_8_7 > 8_R_13_9_6_35 > 6_S_18_5_8_7 > 8_R_13_9_6_35 > ZINC00217349-475 $$$$ ZINC00222225 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5082 3.8071 -1.5615 C 0 0 0 0 0 0 -1.2038 3.2082 -1.0456 C 0 0 2 0 0 0 -1.4158 1.7280 -0.7269 C 0 0 0 0 0 0 -0.3316 1.1353 0.1893 C 0 0 0 0 0 0 -0.1123 2.0256 1.4198 C 0 0 0 0 0 0 0.4255 3.4150 1.0385 C 0 0 0 0 0 0 -0.3022 4.0380 -0.1445 C 0 0 1 0 0 0 -0.5946 5.0743 0.0218 H 0 0 0 0 0 0 0.1536 3.6753 -1.5530 C 0 0 2 0 0 0 0.9176 2.9064 -1.6433 H 0 0 0 0 0 0 0.2574 4.7797 -2.5615 C 0 0 0 0 0 0 -0.1886 5.9124 -2.3754 O 0 0 0 0 0 0 0.8889 4.4206 -3.6896 N 0 0 0 0 0 0 1.1001 5.2530 -4.7373 N 0 0 0 0 0 0 1.7103 4.7743 -5.7619 C 0 0 0 0 0 0 1.9919 5.5888 -6.9548 C 0 0 0 0 0 0 1.6027 6.9467 -7.0349 C 0 0 0 0 0 0 1.8842 7.7048 -8.1885 C 0 0 0 0 0 0 2.5580 7.1103 -9.2727 C 0 0 0 0 0 0 2.9486 5.7608 -9.2017 C 0 0 0 0 0 0 2.6669 5.0030 -8.0480 C 0 0 0 0 0 0 2.8369 7.8313 -10.3946 O 0 0 0 0 0 0 -3.3233 3.6114 -0.8645 H 0 0 0 0 0 0 -2.4379 4.8890 -1.6732 H 0 0 0 0 0 0 -2.7674 3.3781 -2.5296 H 0 0 0 0 0 0 -1.4761 1.1641 -1.6583 H 0 0 0 0 0 0 -2.3803 1.6082 -0.2312 H 0 0 0 0 0 0 -0.6324 0.1358 0.5057 H 0 0 0 0 0 0 0.6062 1.0101 -0.3523 H 0 0 0 0 0 0 -1.0565 2.1365 1.9552 H 0 0 0 0 0 0 0.5766 1.5443 2.1150 H 0 0 0 0 0 0 1.4870 3.3522 0.7966 H 0 0 0 0 0 0 0.3478 4.0860 1.8949 H 0 0 0 0 0 0 1.2284 3.4776 -3.7921 H 0 0 0 0 0 0 2.0386 3.7337 -5.7690 H 0 0 0 0 0 0 1.0847 7.4160 -6.2099 H 0 0 0 0 0 0 1.5773 8.7396 -8.2264 H 0 0 0 0 0 0 3.4655 5.3065 -10.0347 H 0 0 0 0 0 0 2.9747 3.9683 -8.0120 H 0 0 0 0 0 0 2.5392 8.7271 -10.3562 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 9 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 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 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 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00222225 > 2_S_9_7_3_1 > 7_S_2_9_6_8 > 9_S_11_2_7_10 > 33.8775 > 6.03957e-05 > 1 > 2_S_9_7_3_1 > 7_S_2_9_6_8 > 9_S_11_2_7_10 > 2_S_9_7_3_1 > 7_S_2_9_6_8 > 9_S_11_2_7_10 > ZINC00222225-476 $$$$ ZINC00223312 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.6825 6.2135 0.2496 C 0 0 0 0 0 0 7.3313 5.5287 0.2619 C 0 0 0 0 0 0 7.0724 4.4863 1.1757 C 0 0 0 0 0 0 5.8162 3.8486 1.1861 C 0 0 0 0 0 0 4.8086 4.2418 0.2753 C 0 0 0 0 0 0 5.0714 5.2944 -0.6259 C 0 0 0 0 0 0 6.3255 5.9318 -0.6403 C 0 0 0 0 0 0 4.0911 5.6816 -1.4868 O 0 0 0 0 0 0 3.5476 3.6364 0.2613 N 0 0 0 0 0 0 3.4899 2.3979 -0.0312 C 0 0 0 0 0 0 2.2506 1.5792 -0.0681 C 0 0 0 0 0 0 2.3501 0.2535 -0.5467 C 0 0 0 0 0 0 1.2218 -0.5902 -0.6181 C 0 0 0 0 0 0 -0.0386 -0.1055 -0.2017 C 0 0 0 0 0 0 -0.1487 1.2139 0.2804 C 0 0 0 0 0 0 0.9783 2.0540 0.3515 C 0 0 0 0 0 0 0.7973 3.3180 0.8388 O 0 0 0 0 0 0 -1.2768 -0.9823 -0.2640 C 0 0 0 0 0 0 1.3794 -2.0064 -1.1429 C 0 0 0 0 0 0 9.3579 5.7012 -0.4359 H 0 0 0 0 0 0 8.5895 7.2514 -0.0719 H 0 0 0 0 0 0 9.1315 6.2094 1.2432 H 0 0 0 0 0 0 7.8341 4.1741 1.8757 H 0 0 0 0 0 0 5.6298 3.0608 1.9011 H 0 0 0 0 0 0 6.5070 6.7315 -1.3435 H 0 0 0 0 0 0 3.3131 5.1825 -1.2796 H 0 0 0 0 0 0 4.4080 1.8594 -0.2877 H 0 0 0 0 0 0 3.3095 -0.1247 -0.8696 H 0 0 0 0 0 0 -1.1065 1.5953 0.6042 H 0 0 0 0 0 0 1.6215 3.7937 0.8666 H 0 0 0 0 0 0 -1.4709 -1.2981 -1.2891 H 0 0 0 0 0 0 -1.1486 -1.8700 0.3556 H 0 0 0 0 0 0 -2.1592 -0.4509 0.0936 H 0 0 0 0 0 0 0.7599 -2.1566 -2.0274 H 0 0 0 0 0 0 2.4122 -2.2194 -1.4193 H 0 0 0 0 0 0 1.0812 -2.7302 -0.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00223312 > 5.06778 > 6.48211e-05 > 1 > ZINC00223312-477 $$$$ ZINC00223334 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3513 -2.0349 -1.0756 C 0 0 0 0 0 0 1.2113 -0.6033 -0.5887 C 0 0 0 0 0 0 2.3517 0.2247 -0.5294 C 0 0 0 0 0 0 2.2687 1.5637 -0.0854 C 0 0 0 0 0 0 1.0006 2.0679 0.3118 C 0 0 0 0 0 0 -0.1386 1.2434 0.2523 C 0 0 0 0 0 0 -0.0448 -0.0892 -0.1954 C 0 0 0 0 0 0 -1.2957 -0.9486 -0.2455 C 0 0 0 0 0 0 0.8348 3.3460 0.7667 O 0 0 0 0 0 0 3.5204 2.3639 -0.0599 C 0 0 0 0 0 0 3.5961 3.6093 0.2000 N 0 0 0 0 0 0 4.8623 4.2079 0.2126 C 0 0 0 0 0 0 5.8979 3.7694 1.0718 C 0 0 0 0 0 0 7.1523 4.4111 1.0593 C 0 0 0 0 0 0 7.3810 5.4997 0.1962 C 0 0 0 0 0 0 6.3519 5.9518 -0.6515 C 0 0 0 0 0 0 5.1002 5.3097 -0.6361 C 0 0 0 0 0 0 4.0985 5.7424 -1.4480 O 0 0 0 0 0 0 8.4095 3.8612 2.1037 Cl 0 0 0 0 0 0 0.7368 -2.1986 -1.9612 H 0 0 0 0 0 0 2.3829 -2.2708 -1.3376 H 0 0 0 0 0 0 1.0358 -2.7342 -0.3010 H 0 0 0 0 0 0 3.3075 -0.1767 -0.8346 H 0 0 0 0 0 0 -1.0930 1.6471 0.5587 H 0 0 0 0 0 0 -1.4863 -1.2882 -1.2637 H 0 0 0 0 0 0 -1.1862 -1.8218 0.3980 H 0 0 0 0 0 0 -2.1729 -0.3949 0.0907 H 0 0 0 0 0 0 1.6658 3.8083 0.7981 H 0 0 0 0 0 0 4.4312 1.8041 -0.2953 H 0 0 0 0 0 0 5.7377 2.9449 1.7506 H 0 0 0 0 0 0 8.3430 5.9906 0.1889 H 0 0 0 0 0 0 6.5197 6.7910 -1.3105 H 0 0 0 0 0 0 3.3246 5.2262 -1.2672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 M END > ZINC00223334 > 3.17552 > 6.98591e-05 > 1 > ZINC00223334-478 $$$$ ZINC00224129 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6966 -0.8051 0.6801 C 0 0 0 0 0 0 2.4369 -0.0710 0.2686 C 0 0 0 0 0 0 1.3286 -0.7907 -0.2239 C 0 0 0 0 0 0 0.1541 -0.1097 -0.5962 C 0 0 0 0 0 0 0.0903 1.2905 -0.4826 C 0 0 0 0 0 0 1.1972 2.0260 -0.0108 C 0 0 0 0 0 0 2.3690 1.3341 0.3762 C 0 0 0 0 0 0 1.0903 3.4179 0.0873 N 0 0 0 0 0 0 1.9034 4.1263 -0.5911 C 0 0 0 0 0 0 1.9638 5.6209 -0.5909 C 0 0 0 0 0 0 2.6642 6.3176 -1.6233 C 0 0 0 0 0 0 2.7501 7.7358 -1.5894 C 0 0 0 0 0 0 2.1275 8.4648 -0.5542 C 0 0 0 0 0 0 1.4235 7.7824 0.4506 C 0 0 0 0 0 0 1.3411 6.3811 0.4410 C 0 0 0 0 0 0 0.6514 5.8012 1.4683 O 0 0 0 0 0 0 2.2081 9.9810 -0.5095 C 0 0 0 0 0 0 3.6243 8.6093 -2.8047 Cl 0 0 0 0 0 0 3.3245 5.5509 -2.7736 C 0 0 0 0 0 0 -1.0417 1.9602 -0.8315 O 0 0 0 0 0 0 4.3807 -0.8828 -0.1651 H 0 0 0 0 0 0 4.2066 -0.2813 1.4891 H 0 0 0 0 0 0 3.4647 -1.8123 1.0278 H 0 0 0 0 0 0 1.3693 -1.8668 -0.3124 H 0 0 0 0 0 0 -0.6994 -0.6593 -0.9650 H 0 0 0 0 0 0 3.2173 1.8801 0.7626 H 0 0 0 0 0 0 2.6302 3.6214 -1.2333 H 0 0 0 0 0 0 0.9437 8.3322 1.2477 H 0 0 0 0 0 0 0.6099 4.8546 1.3667 H 0 0 0 0 0 0 3.2469 10.3047 -0.4380 H 0 0 0 0 0 0 1.7746 10.4116 -1.4127 H 0 0 0 0 0 0 1.6699 10.3867 0.3474 H 0 0 0 0 0 0 2.6396 4.8158 -3.1970 H 0 0 0 0 0 0 3.6245 6.1807 -3.6085 H 0 0 0 0 0 0 4.2169 5.0338 -2.4200 H 0 0 0 0 0 0 -0.9118 2.8738 -0.6176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00224129 > 6.86397 > 8.00752e-05 > 1 > ZINC00224129-479 $$$$ ZINC00224260 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.0739 2.0761 -2.6056 C 0 0 0 0 0 0 6.6183 2.5709 -1.2762 C 0 0 0 0 0 0 7.7346 3.4349 -1.2654 C 0 0 0 0 0 0 8.2679 3.8964 -0.0465 C 0 0 0 0 0 0 7.6950 3.4879 1.1718 C 0 0 0 0 0 0 6.5853 2.6248 1.1671 C 0 0 0 0 0 0 6.0256 2.1755 -0.0506 C 0 0 0 0 0 0 4.9067 1.3372 -0.0230 N 0 0 0 0 0 0 3.7678 1.9069 -0.0366 C 0 0 0 0 0 0 2.4581 1.2068 -0.0397 C 0 0 0 0 0 0 1.2914 1.9993 0.0593 C 0 0 0 0 0 0 0.0101 1.4128 0.0627 C 0 0 0 0 0 0 -0.1131 0.0140 -0.0325 C 0 0 0 0 0 0 1.0347 -0.7916 -0.1345 C 0 0 0 0 0 0 2.3198 -0.2065 -0.1397 C 0 0 0 0 0 0 3.4083 -1.0297 -0.2468 O 0 0 0 0 0 0 0.8165 -2.7965 -0.2748 Br 0 0 0 0 0 0 -1.2265 2.2819 0.1756 C 0 0 0 0 0 0 6.0417 2.2039 2.3423 O 0 0 0 0 0 0 5.0995 2.5210 -2.8064 H 0 0 0 0 0 0 6.7403 2.3310 -3.4298 H 0 0 0 0 0 0 5.9616 0.9915 -2.5914 H 0 0 0 0 0 0 8.1919 3.7464 -2.1935 H 0 0 0 0 0 0 9.1237 4.5556 -0.0445 H 0 0 0 0 0 0 8.1102 3.8278 2.1092 H 0 0 0 0 0 0 3.7109 3.0005 -0.0467 H 0 0 0 0 0 0 1.3762 3.0745 0.1376 H 0 0 0 0 0 0 -1.0860 -0.4555 -0.0285 H 0 0 0 0 0 0 4.2222 -0.5362 -0.2394 H 0 0 0 0 0 0 -1.4532 2.4816 1.2234 H 0 0 0 0 0 0 -1.0808 3.2360 -0.3320 H 0 0 0 0 0 0 -2.0919 1.7932 -0.2738 H 0 0 0 0 0 0 5.4409 1.4972 2.1531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00224260 > 7.64545 > 0.000108741 > 1 > ZINC00224260-480 $$$$ ZINC00224610 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.8598 7.8799 5.3532 C 0 0 0 0 0 0 -3.3049 6.7873 6.0705 O 0 0 0 0 0 0 -2.9927 5.6424 5.3711 C 0 0 0 0 0 0 -2.4418 4.5757 6.1066 C 0 0 0 0 0 0 -2.0943 3.3657 5.4751 C 0 0 0 0 0 0 -2.2982 3.1930 4.0878 C 0 0 0 0 0 0 -2.8396 4.2690 3.3449 C 0 0 0 0 0 0 -3.1879 5.4788 3.9779 C 0 0 0 0 0 0 -1.9085 1.8977 3.4453 C 0 0 0 0 0 0 -1.0389 1.1909 3.9604 O 0 0 0 0 0 0 -2.5766 1.5368 2.1871 C 0 0 0 0 0 0 -1.8592 1.1147 1.0130 C 0 0 0 0 0 0 -2.6920 0.8351 -0.0415 C 0 0 0 0 0 0 -4.3639 1.0576 0.3687 S 0 0 0 0 0 0 -3.9470 1.5344 1.9911 C 0 0 0 0 0 0 -4.9958 1.8447 2.8526 N 0 0 0 0 0 0 -2.2621 0.3941 -1.4016 C 0 0 0 0 0 0 -0.7692 0.6734 -1.6410 C 0 0 0 0 0 0 0.0762 0.2747 -0.4169 C 0 0 0 0 0 0 -0.3582 1.0104 0.8688 C 0 0 0 0 0 0 -4.0502 8.7027 6.0422 H 0 0 0 0 0 0 -3.1735 8.2437 4.5874 H 0 0 0 0 0 0 -4.8103 7.6113 4.8902 H 0 0 0 0 0 0 -2.2826 4.6899 7.1691 H 0 0 0 0 0 0 -1.6693 2.5648 6.0645 H 0 0 0 0 0 0 -2.9976 4.1766 2.2797 H 0 0 0 0 0 0 -3.6031 6.2672 3.3693 H 0 0 0 0 0 0 -4.8881 2.2096 3.7900 H 0 0 0 0 0 0 -5.9602 1.7666 2.5593 H 0 0 0 0 0 0 -2.8630 0.8861 -2.1673 H 0 0 0 0 0 0 -2.4525 -0.6752 -1.5000 H 0 0 0 0 0 0 -0.6297 1.7389 -1.8287 H 0 0 0 0 0 0 -0.4271 0.1544 -2.5369 H 0 0 0 0 0 0 -0.0374 -0.7990 -0.2605 H 0 0 0 0 0 0 1.1368 0.4438 -0.6055 H 0 0 0 0 0 0 0.0834 0.5006 1.7256 H 0 0 0 0 0 0 0.0696 2.0135 0.8625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00224610 > 50.8554 > 8.72521e-05 > 1 > ZINC00224610-481 $$$$ ZINC00225299 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.8361 4.0268 1.9886 C 0 0 0 0 0 0 -4.7829 4.4173 0.9669 C 0 0 0 0 0 0 -3.5059 3.8187 1.0255 C 0 0 0 0 0 0 -2.5055 4.1606 0.0875 C 0 0 0 0 0 0 -2.7906 5.1282 -0.8961 C 0 0 0 0 0 0 -4.0603 5.7276 -0.9642 C 0 0 0 0 0 0 -5.0636 5.3755 -0.0370 C 0 0 0 0 0 0 -6.4263 6.0390 -0.1282 C 0 0 0 0 0 0 -1.8170 5.4717 -1.7830 O 0 0 0 0 0 0 -1.2319 3.5834 0.1253 N 0 0 0 0 0 0 -1.1482 2.3331 -0.0994 C 0 0 0 0 0 0 0.1056 1.5370 -0.0736 C 0 0 0 0 0 0 0.0333 0.1861 -0.4859 C 0 0 0 0 0 0 1.1782 -0.6332 -0.4929 C 0 0 0 0 0 0 2.4160 -0.1076 -0.0834 C 0 0 0 0 0 0 2.5085 1.2317 0.3335 C 0 0 0 0 0 0 1.3635 2.0585 0.3431 C 0 0 0 0 0 0 1.5027 3.3532 0.7665 O 0 0 0 0 0 0 3.7085 1.7203 0.7283 F 0 0 0 0 0 0 -6.7100 3.6029 1.4938 H 0 0 0 0 0 0 -5.4564 3.2843 2.6908 H 0 0 0 0 0 0 -6.1511 4.8981 2.5633 H 0 0 0 0 0 0 -3.2895 3.0965 1.7989 H 0 0 0 0 0 0 -4.2547 6.4629 -1.7312 H 0 0 0 0 0 0 -7.2062 5.2926 -0.2798 H 0 0 0 0 0 0 -6.6446 6.5903 0.7865 H 0 0 0 0 0 0 -6.4714 6.7422 -0.9602 H 0 0 0 0 0 0 -1.0204 5.0308 -1.5233 H 0 0 0 0 0 0 -2.0530 1.7652 -0.3401 H 0 0 0 0 0 0 -0.9092 -0.2355 -0.8068 H 0 0 0 0 0 0 1.1087 -1.6632 -0.8127 H 0 0 0 0 0 0 3.3011 -0.7265 -0.0848 H 0 0 0 0 0 0 0.6719 3.8159 0.7543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 M END > ZINC00225299 > 8.06318 > 7.41878e-05 > 1 > ZINC00225299-482 $$$$ ZINC00225343 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.8393 1.9917 -1.3529 C 0 0 0 0 0 0 -0.1528 1.1888 -0.2430 C 0 0 0 0 0 0 -0.6858 1.5506 1.1297 C 0 0 0 0 0 0 -0.0606 2.5626 1.8876 C 0 0 0 0 0 0 -0.5668 2.9102 3.1545 C 0 0 0 0 0 0 -1.6952 2.2442 3.6649 C 0 0 0 0 0 0 -2.3228 1.2204 2.9251 C 0 0 0 0 0 0 -1.8178 0.8859 1.6470 C 0 0 0 0 0 0 -3.4469 0.5864 3.4651 N 0 0 0 0 0 0 -3.3699 -0.6655 3.6869 C 0 0 0 0 0 0 -4.4656 -1.5128 4.2247 C 0 0 0 0 0 0 -4.1638 -2.8570 4.5428 C 0 0 0 0 0 0 -5.1481 -3.7228 5.0615 C 0 0 0 0 0 0 -6.4575 -3.2475 5.2634 C 0 0 0 0 0 0 -6.7756 -1.9144 4.9492 C 0 0 0 0 0 0 -5.7940 -1.0472 4.4325 C 0 0 0 0 0 0 -6.1712 0.2328 4.1388 O 0 0 0 0 0 0 -4.8005 -5.1593 5.3951 C 0 0 0 0 0 0 -2.1985 2.5760 4.8848 O 0 0 0 0 0 0 -0.4447 1.7208 -2.3323 H 0 0 0 0 0 0 -1.9142 1.8087 -1.3638 H 0 0 0 0 0 0 -0.6851 3.0624 -1.2155 H 0 0 0 0 0 0 -0.2937 0.1208 -0.4143 H 0 0 0 0 0 0 0.9238 1.3624 -0.2701 H 0 0 0 0 0 0 0.8025 3.0828 1.4984 H 0 0 0 0 0 0 -0.0946 3.6903 3.7333 H 0 0 0 0 0 0 -2.3035 0.1238 1.0552 H 0 0 0 0 0 0 -2.4337 -1.1949 3.4820 H 0 0 0 0 0 0 -3.1620 -3.2331 4.3912 H 0 0 0 0 0 0 -7.2243 -3.8990 5.6574 H 0 0 0 0 0 0 -7.7820 -1.5522 5.1030 H 0 0 0 0 0 0 -5.4441 0.7290 3.7760 H 0 0 0 0 0 0 -4.9219 -5.7906 4.5145 H 0 0 0 0 0 0 -3.7687 -5.2416 5.7382 H 0 0 0 0 0 0 -5.4470 -5.5445 6.1844 H 0 0 0 0 0 0 -2.9860 2.0671 5.0191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00225343 > 3.84493 > 6.53162e-05 > 1 > ZINC00225343-483 $$$$ ZINC00225461 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -1.1544 3.2049 0.4382 C 0 0 0 0 0 0 -1.2265 1.8266 0.1595 C 0 0 0 0 0 0 -0.0657 1.1172 -0.2050 C 0 0 0 0 0 0 1.1769 1.7749 -0.2943 C 0 0 0 0 0 0 1.2458 3.1687 -0.0147 C 0 0 0 0 0 0 0.0799 3.8782 0.3516 C 0 0 0 0 0 0 2.5181 3.9338 -0.0940 C 0 0 0 0 0 0 3.6604 3.3518 -0.0086 N 0 0 0 0 0 0 4.7301 4.1751 -0.1709 N 0 0 1 0 0 0 4.4465 5.6187 -0.1881 C 0 0 2 0 0 0 2.6456 5.6847 -0.3091 S 0 0 0 0 0 0 5.1168 6.3799 -1.3562 C 0 0 0 0 0 0 5.8725 7.5208 -0.6423 C 0 0 1 0 0 0 6.1029 8.3646 -1.2937 H 0 0 0 0 0 0 4.9321 7.8339 0.5192 C 0 0 0 0 0 0 4.9560 6.3985 1.0510 C 0 0 2 0 0 0 4.3608 6.2287 1.9493 H 0 0 0 0 0 0 6.4751 6.1642 1.2564 C 0 0 1 0 0 0 6.7425 5.1085 1.2154 H 0 0 0 0 0 0 7.1053 6.9293 0.0751 C 0 0 2 0 0 0 7.6602 6.2506 -0.5752 H 0 0 0 0 0 0 8.0729 7.9558 0.6865 C 0 0 0 0 0 0 8.3820 7.4199 2.0848 C 0 0 0 0 0 0 7.0754 6.7682 2.5375 C 0 0 0 0 0 0 2.2674 1.0364 -0.6566 O 0 0 0 0 0 0 -2.0464 3.7466 0.7187 H 0 0 0 0 0 0 -2.1730 1.3099 0.2248 H 0 0 0 0 0 0 -0.1267 0.0599 -0.4185 H 0 0 0 0 0 0 0.1168 4.9346 0.5724 H 0 0 0 0 0 0 5.6053 3.8737 0.2450 H 0 0 0 0 0 0 5.7870 5.7505 -1.9429 H 0 0 0 0 0 0 4.3735 6.7839 -2.0448 H 0 0 0 0 0 0 5.3268 8.5715 1.2179 H 0 0 0 0 0 0 3.9461 8.1706 0.1953 H 0 0 0 0 0 0 7.6003 8.9354 0.7676 H 0 0 0 0 0 0 8.9739 8.0832 0.0853 H 0 0 0 0 0 0 8.7214 8.1995 2.7678 H 0 0 0 0 0 0 9.1684 6.6660 2.0247 H 0 0 0 0 0 0 6.4155 7.5268 2.9597 H 0 0 0 0 0 0 7.2361 6.0177 3.3124 H 0 0 0 0 0 0 3.0457 1.5841 -0.6000 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 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 16 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 12 32 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00225461 > 10_S_11_9_16_12 > 13_R_20_12_15_14 > 16_R_10_18_15_17 > 18_R_16_20_24_19 > 20_R_18_13_22_21 > 83.9982 > 0.00016967 > 1 > 9_R_8_10_30 > 10_S_11_9_16_12 > 13_R_20_12_15_14 > 16_R_10_18_15_17 > 18_R_16_20_24_19 > 20_R_18_13_22_21 > 9_R_8_10_30 > 10_S_11_9_16_12 > 13_R_20_12_15_14 > 16_R_10_18_15_17 > 18_R_16_20_24_19 > 20_R_18_13_22_21 > ZINC00225461-484 $$$$ ZINC00225610 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4606 -1.1080 3.5017 C 0 0 0 0 0 0 3.2427 -1.3990 4.6368 C 0 0 0 0 0 0 4.5581 -0.9089 4.7335 C 0 0 0 0 0 0 5.0895 -0.1305 3.6917 C 0 0 0 0 0 0 4.3067 0.1593 2.5582 C 0 0 0 0 0 0 2.9789 -0.3186 2.4434 C 0 0 0 0 0 0 2.1640 0.0291 1.1799 C 0 0 0 0 0 0 0.7219 -0.5699 1.2205 C 0 0 0 0 0 0 -0.1582 -0.1268 0.0388 C 0 0 0 0 0 0 -0.3253 1.3972 0.0378 C 0 0 0 0 0 0 1.0426 2.0889 0.0149 C 0 0 0 0 0 0 1.9653 1.5781 1.1458 C 0 0 0 0 0 0 2.9404 -0.5299 -0.0371 C 0 0 0 0 0 0 2.9986 -1.9301 -0.2423 C 0 0 0 0 0 0 3.7075 -2.4795 -1.3275 C 0 0 0 0 0 0 4.3880 -1.6380 -2.2227 C 0 0 0 0 0 0 4.3666 -0.2458 -2.0228 C 0 0 0 0 0 0 3.6567 0.3009 -0.9361 C 0 0 0 0 0 0 5.0715 -2.1788 -3.2709 O 0 0 0 0 0 0 5.3229 -1.1843 5.8277 O 0 0 0 0 0 0 1.4610 -1.5110 3.4715 H 0 0 0 0 0 0 2.8209 -2.0020 5.4270 H 0 0 0 0 0 0 6.1012 0.2422 3.7592 H 0 0 0 0 0 0 4.7400 0.7499 1.7650 H 0 0 0 0 0 0 0.2188 -0.2424 2.1313 H 0 0 0 0 0 0 0.7365 -1.6576 1.2682 H 0 0 0 0 0 0 -1.1364 -0.6037 0.1062 H 0 0 0 0 0 0 0.2808 -0.4582 -0.9035 H 0 0 0 0 0 0 -0.9185 1.7099 -0.8225 H 0 0 0 0 0 0 -0.8802 1.7076 0.9244 H 0 0 0 0 0 0 1.5004 1.9300 -0.9604 H 0 0 0 0 0 0 0.9092 3.1670 0.1095 H 0 0 0 0 0 0 1.5217 1.8848 2.0943 H 0 0 0 0 0 0 2.9197 2.1021 1.1075 H 0 0 0 0 0 0 2.5100 -2.6049 0.4431 H 0 0 0 0 0 0 3.7356 -3.5502 -1.4676 H 0 0 0 0 0 0 4.8958 0.4151 -2.6930 H 0 0 0 0 0 0 3.6846 1.3710 -0.8110 H 0 0 0 0 0 0 5.5108 -1.5378 -3.8070 H 0 0 0 0 0 0 4.8894 -1.7291 6.4653 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 12 1 0 0 0 7 8 1 0 0 0 7 13 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 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 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00225610 > 16.63 > 9.51731e-05 > 1 > ZINC00225610-485 $$$$ ZINC00226062 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2821 1.5919 -3.8632 C 0 0 0 0 0 0 0.0977 1.2771 -2.5349 O 0 0 0 0 0 0 -0.6496 1.7304 -1.5204 C 0 0 0 0 0 0 -1.6645 2.4147 -1.6476 O 0 0 0 0 0 0 -0.0848 1.2902 -0.1610 C 0 0 0 0 0 0 -0.8238 1.7173 1.1413 C 0 0 0 0 0 0 -0.8726 3.2596 1.3128 C 0 0 0 0 0 0 -1.5497 3.6248 2.6482 C 0 0 2 0 0 0 -1.5850 4.7105 2.7466 H 0 0 0 0 0 0 -0.7427 3.0339 3.8198 C 0 0 0 0 0 0 -0.6978 1.5011 3.6725 C 0 0 2 0 0 0 -0.1208 1.0767 4.4949 H 0 0 0 0 0 0 -0.0286 1.1294 2.3362 C 0 0 0 0 0 0 -2.1295 0.9313 3.7097 C 0 0 0 0 0 0 -2.9806 1.5179 2.5525 C 0 0 0 0 0 0 -2.9881 3.0660 2.6730 C 0 0 0 0 0 0 -2.2717 1.1550 1.2137 C 0 0 0 0 0 0 -4.4216 0.9774 2.6377 C 0 0 0 0 0 0 -5.0179 0.2324 1.5896 C 0 0 0 0 0 0 -6.3374 -0.2471 1.7024 C 0 0 0 0 0 0 -7.0871 0.0093 2.8644 C 0 0 0 0 0 0 -6.5110 0.7459 3.9145 C 0 0 0 0 0 0 -5.1920 1.2244 3.7992 C 0 0 0 0 0 0 -8.3427 -0.4451 2.9699 N 0 0 0 0 0 0 0.4242 1.1517 -4.5667 H 0 0 0 0 0 0 -1.2754 1.2000 -4.0862 H 0 0 0 0 0 0 -0.2915 2.6715 -4.0190 H 0 0 0 0 0 0 -0.0168 0.2027 -0.1878 H 0 0 0 0 0 0 0.9428 1.6509 -0.1177 H 0 0 0 0 0 0 0.1340 3.6783 1.2779 H 0 0 0 0 0 0 -1.4237 3.7310 0.4991 H 0 0 0 0 0 0 0.2680 3.4444 3.8294 H 0 0 0 0 0 0 -1.1963 3.3115 4.7722 H 0 0 0 0 0 0 0.0386 0.0437 2.2505 H 0 0 0 0 0 0 0.9987 1.4971 2.3263 H 0 0 0 0 0 0 -2.5750 1.1594 4.6778 H 0 0 0 0 0 0 -2.1031 -0.1570 3.6394 H 0 0 0 0 0 0 -3.4741 3.3833 3.5954 H 0 0 0 0 0 0 -3.5724 3.5002 1.8602 H 0 0 0 0 0 0 -2.8617 1.5486 0.3866 H 0 0 0 0 0 0 -2.2409 0.0718 1.0888 H 0 0 0 0 0 0 -4.4863 0.0105 0.6782 H 0 0 0 0 0 0 -6.7635 -0.8128 0.8872 H 0 0 0 0 0 0 -7.0703 0.9504 4.8154 H 0 0 0 0 0 0 -4.7759 1.7877 4.6203 H 0 0 0 0 0 0 -8.9362 -0.1439 3.7285 H 0 0 0 0 0 0 -8.8138 -0.8425 2.1707 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 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 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 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC00226062 > 8_S_16_7_10_9 > 11_R_14_13_10_12 > 25.5451 > 0.000125542 > 1 > 8_S_16_7_10_9 > 11_R_14_13_10_12 > 8_S_16_7_10_9 > 11_R_14_13_10_12 > ZINC00226062-486 $$$$ ZINC00226379 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3838 -2.2717 -0.2088 C 0 0 0 0 0 0 1.2868 -0.7562 -0.1784 C 0 0 0 0 0 0 0.1281 -0.1500 0.3323 C 0 0 0 0 0 0 0.0147 1.2482 0.3826 C 0 0 0 0 0 0 1.0691 2.0830 -0.0886 C 0 0 0 0 0 0 2.2402 1.4648 -0.6254 C 0 0 0 0 0 0 2.3440 0.0477 -0.6548 C 0 0 0 0 0 0 3.7661 -0.7337 -1.2639 Cl 0 0 0 0 0 0 3.3900 2.3151 -1.1749 C 0 0 0 0 0 0 0.9657 3.5733 -0.0119 C 0 0 0 0 0 0 -0.1092 4.2330 0.1699 N 0 0 0 0 0 0 -0.0175 5.6272 0.2466 C 0 0 0 0 0 0 0.7390 6.2761 1.2508 C 0 0 0 0 0 0 0.7991 7.6831 1.2970 C 0 0 0 0 0 0 0.0988 8.4517 0.3466 C 0 0 0 0 0 0 -0.6681 7.8129 -0.6466 C 0 0 0 0 0 0 -0.7281 6.4081 -0.6891 C 0 0 0 0 0 0 -1.4722 5.7785 -1.6385 O 0 0 0 0 0 0 -1.1407 1.7500 0.9122 O 0 0 0 0 0 0 1.5224 -2.6235 -1.2316 H 0 0 0 0 0 0 2.2299 -2.6108 0.3896 H 0 0 0 0 0 0 0.4827 -2.7399 0.1878 H 0 0 0 0 0 0 -0.6866 -0.7576 0.6996 H 0 0 0 0 0 0 3.0173 3.0883 -1.8472 H 0 0 0 0 0 0 3.9305 2.7934 -0.3577 H 0 0 0 0 0 0 4.1161 1.7516 -1.7572 H 0 0 0 0 0 0 1.9056 4.1212 -0.1213 H 0 0 0 0 0 0 1.2710 5.7007 1.9943 H 0 0 0 0 0 0 1.3788 8.1737 2.0656 H 0 0 0 0 0 0 0.1424 9.5306 0.3821 H 0 0 0 0 0 0 -1.2138 8.3975 -1.3728 H 0 0 0 0 0 0 -1.4426 4.8488 -1.4590 H 0 0 0 0 0 0 -1.1540 2.7021 0.8754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00226379 > 7.54302 > 9.87711e-05 > 1 > ZINC00226379-487 $$$$ ZINC00226425 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4565 -2.2785 -0.1403 C 0 0 0 0 0 0 1.3178 -0.7660 -0.1285 C 0 0 0 0 0 0 0.2536 -0.1774 0.5726 C 0 0 0 0 0 0 0.1044 1.2178 0.6074 C 0 0 0 0 0 0 1.0270 2.0684 -0.0684 C 0 0 0 0 0 0 2.1002 1.4668 -0.7960 C 0 0 0 0 0 0 2.2418 0.0525 -0.8120 C 0 0 0 0 0 0 3.5478 -0.7093 -1.6598 Cl 0 0 0 0 0 0 3.1021 2.3340 -1.5650 C 0 0 0 0 0 0 0.8866 3.5582 -0.0146 C 0 0 0 0 0 0 -0.1143 4.1938 0.4516 N 0 0 0 0 0 0 -0.0466 5.5893 0.4103 C 0 0 0 0 0 0 0.3031 6.2971 1.5792 C 0 0 0 0 0 0 0.3821 7.7031 1.5648 C 0 0 0 0 0 0 0.1050 8.4114 0.3799 C 0 0 0 0 0 0 -0.2597 7.7153 -0.7883 C 0 0 0 0 0 0 -0.3428 6.3092 -0.7748 C 0 0 0 0 0 0 -0.7162 5.6523 -1.8821 N 0 0 0 0 0 0 -0.9562 1.7021 1.3197 O 0 0 0 0 0 0 1.4120 -2.6565 -1.1621 H 0 0 0 0 0 0 2.4105 -2.5762 0.2959 H 0 0 0 0 0 0 0.6617 -2.7591 0.4305 H 0 0 0 0 0 0 -0.4604 -0.7958 1.0973 H 0 0 0 0 0 0 2.5826 3.0308 -2.2237 H 0 0 0 0 0 0 3.7190 2.9050 -0.8706 H 0 0 0 0 0 0 3.7786 1.7728 -2.2056 H 0 0 0 0 0 0 1.7274 4.1336 -0.4115 H 0 0 0 0 0 0 0.5152 5.7606 2.4924 H 0 0 0 0 0 0 0.6546 8.2372 2.4635 H 0 0 0 0 0 0 0.1662 9.4899 0.3674 H 0 0 0 0 0 0 -0.4758 8.2701 -1.6894 H 0 0 0 0 0 0 -1.0522 4.7162 -1.7001 H 0 0 0 0 0 0 -1.2721 6.1592 -2.5536 H 0 0 0 0 0 0 -0.9995 2.6532 1.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00226425 > 4.33089 > 0.000100073 > 1 > ZINC00226425-488 $$$$ ZINC00226846 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.4378 0.1235 -0.0193 C 0 0 0 0 0 0 2.3935 1.5300 -0.0112 C 0 0 0 0 0 0 1.1496 2.1822 0.0018 C 0 0 0 0 0 0 -0.0855 1.4440 0.0070 C 0 0 0 0 0 0 -0.0045 0.0337 -0.0015 C 0 0 0 0 0 0 1.2429 -0.6301 -0.0145 C 0 0 0 0 0 0 1.2897 -2.1526 -0.0234 C 0 0 0 0 0 0 1.9754 -2.7153 1.2375 C 0 0 0 0 0 0 1.9929 -4.2531 1.2281 C 0 0 0 0 0 0 2.6566 -4.7953 -0.0483 C 0 0 0 0 0 0 1.9738 -4.2390 -1.3085 C 0 0 0 0 0 0 1.9563 -2.7011 -1.3005 C 0 0 0 0 0 0 -1.1435 2.4119 0.0203 C 0 0 0 0 0 0 -0.5665 3.6179 0.0227 C 0 0 0 0 0 0 0.8058 3.5291 0.0119 N 0 0 0 0 0 0 1.4095 4.3364 0.0118 H 0 0 0 0 0 0 -1.4614 4.7323 0.0356 C 0 0 0 0 0 0 -1.1652 5.9663 0.0402 N 0 0 0 0 0 0 -2.3709 6.7356 0.0535 O 0 0 0 0 0 0 -2.8524 4.0757 0.0424 C 0 0 0 0 0 0 -2.6271 2.5232 0.0321 C 0 0 0 0 0 0 3.3953 -0.3780 -0.0293 H 0 0 0 0 0 0 3.3102 2.0994 -0.0149 H 0 0 0 0 0 0 -0.9222 -0.5341 0.0023 H 0 0 0 0 0 0 0.2594 -2.5122 -0.0176 H 0 0 0 0 0 0 2.9985 -2.3449 1.3073 H 0 0 0 0 0 0 1.4583 -2.3586 2.1292 H 0 0 0 0 0 0 0.9718 -4.6306 1.2987 H 0 0 0 0 0 0 2.5195 -4.6238 2.1082 H 0 0 0 0 0 0 2.6181 -5.8853 -0.0541 H 0 0 0 0 0 0 3.7134 -4.5247 -0.0548 H 0 0 0 0 0 0 0.9518 -4.6157 -1.3680 H 0 0 0 0 0 0 2.4871 -4.5998 -2.2005 H 0 0 0 0 0 0 1.4259 -2.3347 -2.1803 H 0 0 0 0 0 0 2.9783 -2.3299 -1.3816 H 0 0 0 0 0 0 -2.0426 7.6239 0.0560 H 0 0 0 0 0 0 -3.4138 4.3999 -0.8340 H 0 0 0 0 0 0 -3.4006 4.3901 0.9306 H 0 0 0 0 0 0 -3.0684 2.0615 -0.8516 H 0 0 0 0 0 0 -3.0551 2.0517 0.9170 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 15 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 24 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 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 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 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00226846 > 28.8921 > 0.000112363 > 1 > ZINC00226846-489 $$$$ ZINC00227300 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.5622 10.0038 0.9277 C 0 0 0 0 0 0 -3.7025 10.0450 -0.3510 C 0 0 0 0 0 0 -2.9714 11.3990 -0.3961 C 0 0 0 0 0 0 -4.5973 9.9386 -1.6015 C 0 0 0 0 0 0 -2.6909 8.9881 -0.3378 N 0 0 0 0 0 0 -2.7801 7.6099 -0.3016 C 0 0 0 0 0 0 -1.6044 7.0064 -0.3018 N 0 0 0 0 0 0 -1.7232 5.6922 -0.2712 C 0 0 0 0 0 0 -2.8307 4.9746 -0.2354 N 0 0 0 0 0 0 -3.9198 5.7362 -0.2358 C 0 0 0 0 0 0 -3.9776 7.0562 -0.2698 N 0 0 0 0 0 0 -5.1344 5.1399 -0.2002 O 0 0 0 0 0 0 -5.1954 3.7177 -0.1519 C 0 0 0 0 0 0 -0.5161 5.0297 -0.2641 N 0 0 0 0 0 0 -0.1318 3.7447 -0.1253 C 0 0 0 0 0 0 1.0333 3.4613 0.6195 C 0 0 0 0 0 0 1.4795 2.1337 0.7699 C 0 0 0 0 0 0 0.7682 1.0775 0.1698 C 0 0 0 0 0 0 -0.3888 1.3525 -0.5834 C 0 0 0 0 0 0 -0.8347 2.6799 -0.7334 C 0 0 0 0 0 0 -3.9482 10.0671 1.8267 H 0 0 0 0 0 0 -5.2698 10.8331 0.9559 H 0 0 0 0 0 0 -5.1485 9.0871 0.9955 H 0 0 0 0 0 0 -2.3507 11.4921 -1.2883 H 0 0 0 0 0 0 -3.6776 12.2305 -0.4076 H 0 0 0 0 0 0 -2.3261 11.5375 0.4726 H 0 0 0 0 0 0 -5.1847 9.0201 -1.6055 H 0 0 0 0 0 0 -5.3061 10.7659 -1.6527 H 0 0 0 0 0 0 -4.0087 9.9550 -2.5192 H 0 0 0 0 0 0 -1.7344 9.3003 -0.3628 H 0 0 0 0 0 0 -4.7354 3.2695 -1.0339 H 0 0 0 0 0 0 -4.7050 3.3284 0.7416 H 0 0 0 0 0 0 -6.2376 3.4014 -0.1235 H 0 0 0 0 0 0 0.2364 5.6922 -0.1853 H 0 0 0 0 0 0 1.5926 4.2571 1.0893 H 0 0 0 0 0 0 2.3689 1.9264 1.3467 H 0 0 0 0 0 0 1.1101 0.0589 0.2849 H 0 0 0 0 0 0 -0.9360 0.5463 -1.0494 H 0 0 0 0 0 0 -1.7204 2.8721 -1.3212 H 0 0 0 0 0 0 1 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 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 31 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 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 39 1 0 0 0 M END > ZINC00227300 > -188.783 > 6.25659e-05 > 1 > ZINC00227300-490 $$$$ ZINC00227333 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.1554 -0.6222 0.1212 C 0 0 0 0 0 0 -5.0185 0.8863 0.0631 C 0 0 0 0 0 0 -6.1694 1.6988 -0.0092 C 0 0 0 0 0 0 -6.0528 3.1043 -0.0576 C 0 0 0 0 0 0 -4.7703 3.6932 -0.0347 C 0 0 0 0 0 0 -3.6195 2.8860 0.0379 C 0 0 0 0 0 0 -3.7380 1.4824 0.0951 C 0 0 0 0 0 0 -2.6072 0.7031 0.1423 O 0 0 0 0 0 0 -1.9677 0.4801 1.3428 C 0 0 0 0 0 0 -0.6269 0.0806 1.3446 C 0 0 0 0 0 0 -0.0441 -0.1329 2.5961 C 0 0 0 0 0 0 -0.7394 0.0383 3.7386 N 0 0 0 0 0 0 -1.9975 0.4059 3.6033 C 0 0 0 0 0 0 -2.6566 0.6419 2.4906 N 0 0 0 0 0 0 -2.6979 0.5703 4.7535 N 0 0 0 0 0 0 1.2755 -0.5250 2.6642 O 0 0 0 0 0 0 1.8345 -0.7489 3.9534 C 0 0 0 0 0 0 -7.3024 3.9710 -0.1329 C 0 0 0 0 0 0 -7.4356 4.8734 1.1028 C 0 0 0 0 0 0 -7.3475 4.7813 -1.4368 C 0 0 0 0 0 0 -4.8181 -0.9887 1.0913 H 0 0 0 0 0 0 -6.1888 -0.9373 -0.0225 H 0 0 0 0 0 0 -4.5466 -1.0888 -0.6533 H 0 0 0 0 0 0 -7.1470 1.2397 -0.0251 H 0 0 0 0 0 0 -4.6635 4.7670 -0.0725 H 0 0 0 0 0 0 -2.6422 3.3448 0.0532 H 0 0 0 0 0 0 -0.0734 -0.0552 0.4287 H 0 0 0 0 0 0 -2.1594 0.6542 5.5982 H 0 0 0 0 0 0 -3.5604 1.0827 4.6756 H 0 0 0 0 0 0 1.8151 0.1593 4.5577 H 0 0 0 0 0 0 1.3034 -1.5403 4.4843 H 0 0 0 0 0 0 2.8743 -1.0575 3.8499 H 0 0 0 0 0 0 -8.1676 3.3061 -0.1386 H 0 0 0 0 0 0 -6.6095 5.5808 1.1776 H 0 0 0 0 0 0 -8.3614 5.4482 1.0722 H 0 0 0 0 0 0 -7.4468 4.2798 2.0175 H 0 0 0 0 0 0 -7.2971 4.1233 -2.3050 H 0 0 0 0 0 0 -8.2718 5.3545 -1.5118 H 0 0 0 0 0 0 -6.5166 5.4837 -1.5052 H 0 0 0 0 0 0 1 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 18 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 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 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00227333 > -138.262 > 8.92857e-05 > 1 > ZINC00227333-491 $$$$ ZINC00227419 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.8731 0.4488 -3.1696 C 0 0 0 0 0 0 4.4166 -0.0320 -4.3780 C 0 0 0 0 0 0 5.0356 0.8566 -5.2774 C 0 0 0 0 0 0 5.1175 2.2266 -4.9659 C 0 0 0 0 0 0 4.5752 2.7087 -3.7578 C 0 0 0 0 0 0 3.9369 1.8278 -2.8567 C 0 0 0 0 0 0 3.3790 2.3579 -1.5670 C 0 0 0 0 0 0 3.8892 3.3208 -0.9997 O 0 0 0 0 0 0 2.2706 1.7488 -1.1312 N 0 0 0 0 0 0 1.5471 2.0873 0.0889 C 0 0 0 0 0 0 2.1873 1.4282 1.3375 C 0 0 0 0 0 0 3.2342 1.7259 1.4149 H 0 0 0 0 0 0 2.0910 -0.1138 1.2486 C 0 0 0 0 0 0 0.6064 -0.5309 1.1598 C 0 0 0 0 0 0 -0.0356 0.0985 -0.0962 C 0 0 0 0 0 0 0.0667 1.6413 -0.0081 C 0 0 0 0 0 0 -0.3935 2.0900 -0.8895 H 0 0 0 0 0 0 -0.6865 2.1290 1.2494 C 0 0 0 0 0 0 -0.0439 1.4960 2.5035 C 0 0 0 0 0 0 -0.1415 -0.0426 2.4198 C 0 0 0 0 0 0 1.4394 1.9135 2.5984 C 0 0 0 0 0 0 -0.7170 1.9492 3.6548 O 0 0 0 0 0 0 5.6984 0.2649 -6.7554 Cl 0 0 0 0 0 0 3.4220 -0.2523 -2.4826 H 0 0 0 0 0 0 4.3670 -1.0847 -4.6155 H 0 0 0 0 0 0 5.6005 2.9069 -5.6521 H 0 0 0 0 0 0 4.6486 3.7609 -3.5191 H 0 0 0 0 0 0 1.9042 1.0023 -1.6972 H 0 0 0 0 0 0 1.5762 3.1739 0.2043 H 0 0 0 0 0 0 2.5581 -0.5679 2.1237 H 0 0 0 0 0 0 2.6454 -0.4854 0.3863 H 0 0 0 0 0 0 0.5382 -1.6178 1.0985 H 0 0 0 0 0 0 -1.0809 -0.2040 -0.1751 H 0 0 0 0 0 0 0.4516 -0.2744 -0.9974 H 0 0 0 0 0 0 -0.6464 3.2178 1.3114 H 0 0 0 0 0 0 -1.7418 1.8631 1.1791 H 0 0 0 0 0 0 -1.1834 -0.3632 2.3831 H 0 0 0 0 0 0 0.2903 -0.4994 3.3119 H 0 0 0 0 0 0 1.5254 2.9970 2.6930 H 0 0 0 0 0 0 1.8976 1.4921 3.4941 H 0 0 0 0 0 0 -1.6226 1.6831 3.6086 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 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 21 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 20 1 0 0 0 14 15 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 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00227419 > 8.14822 > 0.000105264 > 1 > ZINC00227419-492 $$$$ ZINC00227433 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8417 2.2147 0.1039 C 0 0 0 0 0 0 2.6963 1.3958 -0.0789 O 0 0 0 0 0 0 1.4568 1.9959 -0.0417 C 0 0 0 0 0 0 0.3367 1.1543 -0.1873 C 0 0 0 0 0 0 -0.9690 1.6791 -0.1609 C 0 0 0 0 0 0 -1.1740 3.0642 0.0081 C 0 0 0 0 0 0 -0.0587 3.9146 0.1555 C 0 0 0 0 0 0 1.2470 3.3866 0.1311 C 0 0 0 0 0 0 -2.5888 3.6292 0.0425 C 0 0 1 0 0 0 -2.5049 4.7162 0.0667 H 0 0 0 0 0 0 -3.4174 3.3185 -1.1981 C 0 0 0 0 0 0 -4.6847 2.8634 -1.1007 C 0 0 0 0 0 0 -5.5914 2.6063 -2.2898 C 0 0 0 0 0 0 -5.1007 3.3358 -3.5500 C 0 0 0 0 0 0 -3.5951 3.1156 -3.7486 C 0 0 0 0 0 0 -2.7785 3.6345 -2.5493 C 0 0 0 0 0 0 -5.3028 2.6190 0.1021 O 0 0 0 0 0 0 -4.6179 2.7990 1.2789 C 0 0 0 0 0 0 -3.3450 3.2553 1.3076 C 0 0 0 0 0 0 -2.6469 3.4393 2.5405 C 0 0 0 0 0 0 -2.1256 3.6036 3.5624 N 0 0 0 0 0 0 -5.3824 2.4565 2.3781 N 0 0 0 0 0 0 3.9258 2.9637 -0.6845 H 0 0 0 0 0 0 3.8261 2.7109 1.0753 H 0 0 0 0 0 0 4.7370 1.5943 0.0655 H 0 0 0 0 0 0 0.4846 0.0925 -0.3188 H 0 0 0 0 0 0 -1.8126 1.0131 -0.2738 H 0 0 0 0 0 0 -0.1942 4.9777 0.2919 H 0 0 0 0 0 0 2.0723 4.0715 0.2490 H 0 0 0 0 0 0 -5.6151 1.5305 -2.4662 H 0 0 0 0 0 0 -6.6100 2.9104 -2.0469 H 0 0 0 0 0 0 -5.6547 2.9874 -4.4224 H 0 0 0 0 0 0 -5.3037 4.4040 -3.4601 H 0 0 0 0 0 0 -3.4056 2.0491 -3.8796 H 0 0 0 0 0 0 -3.2570 3.5996 -4.6657 H 0 0 0 0 0 0 -1.7717 3.2190 -2.5993 H 0 0 0 0 0 0 -2.6714 4.7174 -2.6181 H 0 0 0 0 0 0 -5.0375 2.4916 3.3291 H 0 0 0 0 0 0 -6.3214 2.0991 2.2665 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 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 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 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00227433 > 9_S_19_11_6_10 > 34.4063 > 7.21846e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC00227433-493 $$$$ ZINC00227435 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5416 3.4463 6.3683 C 0 0 0 0 0 0 2.3881 4.2512 5.2088 O 0 0 0 0 0 0 2.1433 3.6208 4.0086 C 0 0 0 0 0 0 2.0284 4.4414 2.8694 C 0 0 0 0 0 0 1.7778 3.8865 1.6000 C 0 0 0 0 0 0 1.6362 2.4913 1.4529 C 0 0 0 0 0 0 1.7503 1.6617 2.5880 C 0 0 0 0 0 0 2.0013 2.2192 3.8566 C 0 0 0 0 0 0 1.3660 1.8796 0.0836 C 0 0 2 0 0 0 1.3110 2.7016 -0.6309 H 0 0 0 0 0 0 0.0251 1.1664 -0.0254 C 0 0 0 0 0 0 -0.0821 -0.0446 -0.6118 C 0 0 0 0 0 0 -1.3832 -0.8143 -0.7460 C 0 0 0 0 0 0 -2.4654 -0.2824 0.2073 C 0 0 0 0 0 0 -2.5290 1.2503 0.1536 C 0 0 0 0 0 0 -1.1864 1.8866 0.5609 C 0 0 0 0 0 0 0.9972 -0.7295 -1.1166 O 0 0 0 0 0 0 2.2637 -0.2138 -0.9856 C 0 0 0 0 0 0 2.4946 0.9916 -0.4167 C 0 0 0 0 0 0 3.8193 1.5096 -0.2812 C 0 0 0 0 0 0 4.9090 1.8982 -0.2142 N 0 0 0 0 0 0 3.2242 -1.0717 -1.4869 N 0 0 0 0 0 0 1.6333 2.8826 6.5850 H 0 0 0 0 0 0 3.3807 2.7567 6.2666 H 0 0 0 0 0 0 2.7441 4.0870 7.2264 H 0 0 0 0 0 0 2.1368 5.5110 2.9740 H 0 0 0 0 0 0 1.6969 4.5419 0.7451 H 0 0 0 0 0 0 1.6417 0.5910 2.4897 H 0 0 0 0 0 0 2.0801 1.5489 4.6983 H 0 0 0 0 0 0 -1.7195 -0.7242 -1.7793 H 0 0 0 0 0 0 -1.2026 -1.8740 -0.5627 H 0 0 0 0 0 0 -3.4337 -0.7133 -0.0495 H 0 0 0 0 0 0 -2.2454 -0.6005 1.2276 H 0 0 0 0 0 0 -2.7864 1.5619 -0.8599 H 0 0 0 0 0 0 -3.3265 1.6209 0.7989 H 0 0 0 0 0 0 -1.0933 1.8741 1.6475 H 0 0 0 0 0 0 -1.1693 2.9342 0.2584 H 0 0 0 0 0 0 2.9664 -1.9616 -1.8913 H 0 0 0 0 0 0 4.2159 -0.8693 -1.4695 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 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 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 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00227435 > 9_R_19_11_6_10 > 34.263 > 9.41972e-05 > 1 > 9_R_19_11_6_10 > 9_R_19_11_6_10 > ZINC00227435-494 $$$$ ZINC00227773 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.3468 4.3233 -2.1179 C 0 0 0 0 0 0 -0.5324 3.4390 -1.2156 C 0 0 1 0 0 0 -1.5266 3.4321 -1.6653 H 0 0 0 0 0 0 -0.0550 1.9725 -1.1845 C 0 0 0 0 0 0 1.2034 1.7851 -0.3231 C 0 0 0 0 0 0 0.9870 2.2860 1.1225 C 0 0 2 0 0 0 0.1623 1.7080 1.5400 H 0 0 0 0 0 0 0.4531 3.7355 1.1162 C 0 0 0 0 0 0 0.9493 4.5822 1.8598 O 0 0 0 0 0 0 -0.6658 4.0361 0.1869 C 0 0 0 0 0 0 -1.7257 4.8078 0.5277 C 0 0 0 0 0 0 -2.1071 5.4007 1.8258 C 0 0 0 0 0 0 -1.9074 4.7453 3.0627 C 0 0 0 0 0 0 -2.2878 5.3597 4.2712 C 0 0 0 0 0 0 -2.8741 6.6390 4.2581 C 0 0 0 0 0 0 -3.0818 7.2991 3.0326 C 0 0 0 0 0 0 -2.6992 6.6815 1.8263 C 0 0 0 0 0 0 -3.2340 7.2252 5.4068 N 0 0 0 0 0 0 2.2097 2.0489 2.0587 C 0 0 0 0 0 0 2.4007 0.5578 2.3865 C 0 0 0 0 0 0 3.5288 2.6655 1.5511 C 0 0 0 0 0 0 0.4007 3.9244 -3.1312 H 0 0 0 0 0 0 -0.0567 5.3343 -2.1863 H 0 0 0 0 0 0 1.3660 4.4054 -1.7390 H 0 0 0 0 0 0 0.1268 1.6115 -2.1979 H 0 0 0 0 0 0 -0.8532 1.3453 -0.7839 H 0 0 0 0 0 0 1.4701 0.7287 -0.3179 H 0 0 0 0 0 0 2.0414 2.3077 -0.7846 H 0 0 0 0 0 0 -2.4623 4.9704 -0.2447 H 0 0 0 0 0 0 -1.4669 3.7613 3.1006 H 0 0 0 0 0 0 -2.1243 4.8377 5.2023 H 0 0 0 0 0 0 -3.5323 8.2801 3.0047 H 0 0 0 0 0 0 -2.8590 7.2041 0.8949 H 0 0 0 0 0 0 -3.4630 8.2082 5.4177 H 0 0 0 0 0 0 -2.9046 6.8491 6.2838 H 0 0 0 0 0 0 1.9846 2.5352 3.0101 H 0 0 0 0 0 0 3.1762 0.4215 3.1411 H 0 0 0 0 0 0 1.4841 0.1186 2.7812 H 0 0 0 0 0 0 2.6967 -0.0174 1.5093 H 0 0 0 0 0 0 3.4206 3.7285 1.3339 H 0 0 0 0 0 0 4.3140 2.5719 2.3017 H 0 0 0 0 0 0 3.8861 2.1747 0.6460 H 0 0 0 0 0 0 1 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 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 19 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 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 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00227773 > 2_S_10_4_1_3 > 6_S_8_19_5_7 > 26.8587 > 8.50661e-05 > 1 > 2_S_10_4_1_3 > 6_S_8_19_5_7 > 2_S_10_4_1_3 > 6_S_8_19_5_7 > ZINC00227773-495 $$$$ ZINC00228227 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0146 -2.7019 7.5961 C 0 0 0 0 0 0 -4.0093 -2.5404 6.5029 C 0 0 0 0 0 0 -3.3633 -1.4647 5.9449 C 0 0 0 0 0 0 -2.5091 -2.0035 4.9371 C 0 0 0 0 0 0 -2.7069 -3.3542 4.9464 C 0 0 0 0 0 0 -3.6191 -3.6961 5.8932 O 0 0 0 0 0 0 -3.5623 -0.0661 6.3903 C 0 0 0 0 0 0 -4.0086 0.2107 7.5034 O 0 0 0 0 0 0 -3.2699 0.8627 5.4703 N 0 0 0 0 0 0 -3.3825 2.2044 5.6512 N 0 0 0 0 0 0 -3.1163 3.0030 4.6741 C 0 0 0 0 0 0 -2.7985 2.6018 3.2903 C 0 0 0 0 0 0 -3.6020 1.6785 2.5829 C 0 0 0 0 0 0 -3.2742 1.3113 1.2636 C 0 0 0 0 0 0 -2.1443 1.8691 0.6296 C 0 0 0 0 0 0 -1.3513 2.8042 1.3290 C 0 0 0 0 0 0 -1.6799 3.1718 2.6484 C 0 0 0 0 0 0 -1.7944 1.4685 -0.7973 C 0 0 0 0 0 0 -0.4266 0.7733 -0.8667 C 0 0 0 0 0 0 -1.8716 2.6681 -1.7533 C 0 0 0 0 0 0 -5.8833 -2.0679 7.4190 H 0 0 0 0 0 0 -5.3578 -3.7338 7.6697 H 0 0 0 0 0 0 -4.5847 -2.4187 8.5570 H 0 0 0 0 0 0 -1.8280 -1.4719 4.2892 H 0 0 0 0 0 0 -2.2986 -4.1803 4.3816 H 0 0 0 0 0 0 -2.9337 0.5656 4.5677 H 0 0 0 0 0 0 -3.1132 4.0728 4.8862 H 0 0 0 0 0 0 -4.4835 1.2568 3.0462 H 0 0 0 0 0 0 -3.9009 0.6039 0.7393 H 0 0 0 0 0 0 -0.4863 3.2452 0.8551 H 0 0 0 0 0 0 -1.0600 3.8879 3.1694 H 0 0 0 0 0 0 -2.5391 0.7444 -1.1318 H 0 0 0 0 0 0 0.3810 1.4371 -0.5578 H 0 0 0 0 0 0 -0.4016 -0.1033 -0.2187 H 0 0 0 0 0 0 -0.2077 0.4379 -1.8808 H 0 0 0 0 0 0 -1.6776 2.3638 -2.7821 H 0 0 0 0 0 0 -2.8621 3.1237 -1.7273 H 0 0 0 0 0 0 -1.1455 3.4392 -1.4953 H 0 0 0 0 0 0 1 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 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 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00228227 > 15.8226 > 7.18971e-05 > 1 > ZINC00228227-496 $$$$ ZINC00228272 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9538 12.8380 0.2328 C 0 0 0 0 0 0 -1.6590 11.5264 0.2027 C 0 0 0 0 0 0 -1.2702 10.2368 0.4290 C 0 0 0 0 0 0 -2.4266 9.4233 0.2417 C 0 0 0 0 0 0 -3.4449 10.2883 -0.0720 C 0 0 0 0 0 0 -2.9818 11.5697 -0.1060 O 0 0 0 0 0 0 -4.8983 10.1243 -0.3753 C 0 0 0 0 0 0 -2.6052 7.9591 0.3670 C 0 0 0 0 0 0 -3.6988 7.4532 0.6197 O 0 0 0 0 0 0 -1.5028 7.2319 0.1356 N 0 0 0 0 0 0 -1.4501 5.8787 0.1937 N 0 0 0 0 0 0 -0.3222 5.3201 -0.0655 C 0 0 0 0 0 0 -0.1463 3.8601 -0.0330 C 0 0 0 0 0 0 -1.2146 2.9890 0.2852 C 0 0 0 0 0 0 -1.0141 1.5946 0.3081 C 0 0 0 0 0 0 0.2538 1.0582 0.0138 C 0 0 0 0 0 0 1.3220 1.9197 -0.3038 C 0 0 0 0 0 0 1.1216 3.3129 -0.3267 C 0 0 0 0 0 0 2.5557 1.4152 -0.5910 O 0 0 0 0 0 0 -1.4091 13.5023 0.9674 H 0 0 0 0 0 0 0.0966 12.7125 0.4945 H 0 0 0 0 0 0 -1.0054 13.3252 -0.7409 H 0 0 0 0 0 0 -0.2757 9.9201 0.7048 H 0 0 0 0 0 0 -5.4352 9.7669 0.5036 H 0 0 0 0 0 0 -5.3470 11.0680 -0.6855 H 0 0 0 0 0 0 -5.0469 9.3994 -1.1755 H 0 0 0 0 0 0 -0.6495 7.7093 -0.1044 H 0 0 0 0 0 0 0.5467 5.9293 -0.3207 H 0 0 0 0 0 0 -2.1948 3.3857 0.5134 H 0 0 0 0 0 0 -1.8364 0.9377 0.5521 H 0 0 0 0 0 0 0.3930 -0.0128 0.0352 H 0 0 0 0 0 0 1.9523 3.9585 -0.5726 H 0 0 0 0 0 0 2.6015 0.4721 -0.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00228272 > 5.69589 > 0.000107253 > 1 > ZINC00228272-497 $$$$ ZINC00228351 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2549 1.0283 0.2856 C 0 0 0 0 0 0 -0.5387 1.6708 1.3700 C 0 0 0 0 0 0 -0.5809 2.9319 1.8928 C 0 0 0 0 0 0 -1.5622 2.9115 2.9275 C 0 0 0 0 0 0 -2.0367 1.6245 2.9675 C 0 0 0 0 0 0 -1.4236 0.8662 2.0152 O 0 0 0 0 0 0 -3.0480 0.9094 3.8027 C 0 0 0 0 0 0 -2.0209 3.9814 3.8413 C 0 0 0 0 0 0 -2.5179 3.7389 4.9409 O 0 0 0 0 0 0 -1.8941 5.2281 3.3674 N 0 0 0 0 0 0 -2.2764 6.3423 4.0390 N 0 0 0 0 0 0 -2.0536 7.5211 3.5606 C 0 0 0 0 0 0 -1.3344 7.7572 2.2436 C 0 0 0 0 0 0 -2.5135 8.7019 4.3436 C 0 0 0 0 0 0 -2.8919 9.8800 3.6525 C 0 0 0 0 0 0 -3.3193 11.0290 4.3452 C 0 0 0 0 0 0 -3.3767 11.0221 5.7490 C 0 0 0 0 0 0 -3.0116 9.8629 6.4550 C 0 0 0 0 0 0 -2.5886 8.7079 5.7687 C 0 0 0 0 0 0 -2.2551 7.6221 6.5290 O 0 0 0 0 0 0 0.8392 0.1962 0.6786 H 0 0 0 0 0 0 0.9428 1.7395 -0.1711 H 0 0 0 0 0 0 -0.4012 0.6415 -0.4942 H 0 0 0 0 0 0 0.0282 3.7641 1.5738 H 0 0 0 0 0 0 -3.2134 -0.1056 3.4415 H 0 0 0 0 0 0 -2.7159 0.8498 4.8393 H 0 0 0 0 0 0 -4.0032 1.4342 3.7872 H 0 0 0 0 0 0 -1.4991 5.3655 2.4520 H 0 0 0 0 0 0 -2.0076 8.1871 1.5026 H 0 0 0 0 0 0 -0.5086 8.4542 2.3896 H 0 0 0 0 0 0 -0.9069 6.8625 1.7956 H 0 0 0 0 0 0 -2.8676 9.9231 2.5749 H 0 0 0 0 0 0 -3.6045 11.9166 3.7986 H 0 0 0 0 0 0 -3.7031 11.9009 6.2861 H 0 0 0 0 0 0 -3.0590 9.8547 7.5344 H 0 0 0 0 0 0 -2.1887 6.8338 5.9983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00228351 > 12.871 > 0.00016552 > 1 > ZINC00228351-498 $$$$ ZINC00229083 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.2124 6.7718 1.2074 C 0 0 0 0 0 0 -5.0650 5.7736 1.7136 C 0 0 0 0 0 0 -4.5450 4.5743 2.2377 C 0 0 0 0 0 0 -3.1268 4.3763 2.2582 C 0 0 0 0 0 0 -2.2872 5.3856 1.7469 C 0 0 0 0 0 0 -2.8166 6.5737 1.2058 C 0 0 0 0 0 0 -1.9513 7.5524 0.7167 N 0 0 0 0 0 0 -1.8723 7.7237 -0.5640 C 0 0 0 0 0 0 -2.4989 7.0430 -1.6053 N 0 0 0 0 0 0 -2.1758 5.6416 -1.8641 C 0 0 0 0 0 0 -1.3066 5.4781 -3.1207 C 0 0 0 0 0 0 -2.1098 5.5071 -4.4298 C 0 0 0 0 0 0 -2.9171 6.7958 -4.6543 C 0 0 0 0 0 0 -4.0446 6.9907 -3.6256 C 0 0 0 0 0 0 -3.5947 7.6900 -2.3287 C 0 0 0 0 0 0 -0.7697 9.0279 -1.1620 S 0 0 0 0 0 0 -2.5866 3.2357 2.7556 N 0 0 0 0 0 0 -3.4424 2.3045 3.2308 C 0 0 0 0 0 0 -4.8386 2.5003 3.2100 C 0 0 0 0 0 0 -5.3916 3.6292 2.7144 N 0 0 0 0 0 0 -4.6291 7.6922 0.8235 H 0 0 0 0 0 0 -6.1331 5.9238 1.7113 H 0 0 0 0 0 0 -1.2190 5.2376 1.7723 H 0 0 0 0 0 0 -1.6232 5.2418 -1.0122 H 0 0 0 0 0 0 -3.0842 5.0421 -1.9258 H 0 0 0 0 0 0 -0.7949 4.5167 -3.0621 H 0 0 0 0 0 0 -0.5184 6.2321 -3.1364 H 0 0 0 0 0 0 -2.7816 4.6481 -4.4621 H 0 0 0 0 0 0 -1.4201 5.3732 -5.2643 H 0 0 0 0 0 0 -3.3642 6.7398 -5.6478 H 0 0 0 0 0 0 -2.2589 7.6654 -4.6726 H 0 0 0 0 0 0 -4.5334 6.0405 -3.4069 H 0 0 0 0 0 0 -4.8190 7.6114 -4.0780 H 0 0 0 0 0 0 -4.4471 7.7668 -1.6528 H 0 0 0 0 0 0 -3.3079 8.7154 -2.5654 H 0 0 0 0 0 0 -0.9684 8.8079 -2.4633 H 0 0 0 0 0 0 -3.0122 1.3973 3.6297 H 0 0 0 0 0 0 -5.5128 1.7477 3.5927 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 8 9 1 0 0 0 8 16 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 M END > ZINC00229083 > 47.2696 > 7.44372e-05 > 1 > ZINC00229083-499 $$$$ ZINC00229272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.0769 -3.0135 -6.2796 C 0 0 0 0 0 0 -6.3425 -2.8955 -7.4768 C 0 0 0 0 0 0 -4.9424 -2.7613 -7.4355 C 0 0 0 0 0 0 -4.2747 -2.7499 -6.1970 C 0 0 0 0 0 0 -5.0074 -2.8678 -4.9991 C 0 0 0 0 0 0 -6.4170 -2.9872 -5.0319 C 0 0 0 0 0 0 -7.2136 -3.1189 -3.7966 C 0 0 0 0 0 0 -7.1053 -2.3870 -2.7403 N 0 0 0 0 0 0 -6.2791 -1.3083 -2.7409 N 0 0 0 0 0 0 -6.0124 -0.5525 -1.6646 C 0 0 0 0 0 0 -6.4313 -0.8069 -0.5360 O 0 0 0 0 0 0 -5.0981 0.5881 -1.8969 C 0 0 0 0 0 0 -4.3396 1.1951 -0.9396 C 0 0 0 0 0 0 -3.6422 2.2012 -1.6712 C 0 0 0 0 0 0 -3.9612 2.2106 -2.9624 N 0 0 0 0 0 0 -4.8648 1.2189 -3.0969 N 0 0 0 0 0 0 -5.3295 1.0367 -3.9747 H 0 0 0 0 0 0 -2.6426 3.1961 -1.1583 C 0 0 0 0 0 0 -1.1823 3.0725 -1.5211 C 0 0 0 0 0 0 -1.6326 2.8071 -0.1041 C 0 0 0 0 0 0 -4.2391 -2.6476 -8.5850 F 0 0 0 0 0 0 -8.1520 -3.1171 -6.3262 H 0 0 0 0 0 0 -6.8491 -2.9097 -8.4308 H 0 0 0 0 0 0 -3.1982 -2.6599 -6.1720 H 0 0 0 0 0 0 -4.4779 -2.8850 -4.0563 H 0 0 0 0 0 0 -7.9698 -3.9050 -3.7850 H 0 0 0 0 0 0 -5.8268 -1.1035 -3.6162 H 0 0 0 0 0 0 -4.2927 0.9513 0.1118 H 0 0 0 0 0 0 -3.0644 4.1980 -1.1073 H 0 0 0 0 0 0 -0.8930 2.2185 -2.1306 H 0 0 0 0 0 0 -0.6385 3.9936 -1.7187 H 0 0 0 0 0 0 -1.6300 1.7738 0.2374 H 0 0 0 0 0 0 -1.3874 3.5498 0.6521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00229272 > 26.6912 > 5.48759e-05 > 1 > ZINC00229272-500 $$$$ ZINC00229306 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.3149 1.1138 0.7943 C 0 0 0 0 0 0 -0.9866 1.3809 0.3355 C 0 0 0 0 0 0 -1.2637 2.6019 -0.3061 C 0 0 0 0 0 0 -0.2521 3.5667 -0.4895 C 0 0 0 0 0 0 1.0643 3.3098 -0.0113 C 0 0 0 0 0 0 1.3315 2.0718 0.6176 C 0 0 0 0 0 0 2.1953 4.2482 -0.1353 C 0 0 0 0 0 0 2.0644 5.5229 -0.0433 N 0 0 0 0 0 0 3.1799 6.2799 -0.1866 N 0 0 0 0 0 0 3.2200 7.6088 0.0024 C 0 0 0 0 0 0 2.2736 8.2631 0.4387 O 0 0 0 0 0 0 4.5253 8.2523 -0.2664 C 0 0 0 0 0 0 4.9622 9.4134 0.3001 C 0 0 0 0 0 0 6.2544 9.5872 -0.2781 C 0 0 0 0 0 0 6.5696 8.6169 -1.1318 N 0 0 0 0 0 0 5.4964 7.8003 -1.1289 N 0 0 0 0 0 0 5.4280 7.0049 -1.7469 H 0 0 0 0 0 0 7.2349 10.6981 -0.0402 C 0 0 0 0 0 0 6.7635 12.1216 0.1455 C 0 0 0 0 0 0 7.5013 11.7275 -1.1120 C 0 0 0 0 0 0 -0.6822 5.0069 -1.3486 Cl 0 0 0 0 0 0 0.5329 0.1757 1.2854 H 0 0 0 0 0 0 -1.7713 0.6499 0.4694 H 0 0 0 0 0 0 -2.2607 2.8020 -0.6707 H 0 0 0 0 0 0 2.3235 1.8515 0.9857 H 0 0 0 0 0 0 3.1852 3.8132 -0.2817 H 0 0 0 0 0 0 4.0258 5.7903 -0.4238 H 0 0 0 0 0 0 4.4372 10.0331 1.0123 H 0 0 0 0 0 0 8.0812 10.3650 0.5572 H 0 0 0 0 0 0 5.6963 12.3167 0.0592 H 0 0 0 0 0 0 7.2934 12.7339 0.8718 H 0 0 0 0 0 0 8.5267 12.0707 -1.2298 H 0 0 0 0 0 0 6.9269 11.6450 -2.0328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00229306 > 32.5374 > 0.00011387 > 1 > ZINC00229306-501 $$$$ ZINC00229322 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.3070 -2.5578 -8.7332 C 0 0 0 0 0 0 -5.0582 -2.7263 -7.4285 C 0 0 0 0 0 0 -4.3530 -2.7941 -6.2101 C 0 0 0 0 0 0 -5.0519 -2.9545 -4.9983 C 0 0 0 0 0 0 -6.4635 -3.0390 -4.9919 C 0 0 0 0 0 0 -7.1621 -2.9914 -6.2163 C 0 0 0 0 0 0 -6.4638 -2.8312 -7.4291 C 0 0 0 0 0 0 -7.2206 -3.1943 -3.7354 C 0 0 0 0 0 0 -7.0838 -2.4656 -2.6800 N 0 0 0 0 0 0 -6.2555 -1.3892 -2.7131 N 0 0 0 0 0 0 -5.9819 -0.5995 -1.6637 C 0 0 0 0 0 0 -6.4103 -0.8065 -0.5287 O 0 0 0 0 0 0 -5.0585 0.5265 -1.9341 C 0 0 0 0 0 0 -4.3565 1.2111 -0.9859 C 0 0 0 0 0 0 -3.6227 2.1638 -1.7525 C 0 0 0 0 0 0 -3.8673 2.0713 -3.0565 N 0 0 0 0 0 0 -4.7574 1.0639 -3.1647 N 0 0 0 0 0 0 -5.1613 0.8031 -4.0528 H 0 0 0 0 0 0 -2.6577 3.2032 -1.2621 C 0 0 0 0 0 0 -1.1786 3.0634 -1.5306 C 0 0 0 0 0 0 -1.7084 2.9045 -0.1252 C 0 0 0 0 0 0 -4.0457 -3.5327 -9.1458 H 0 0 0 0 0 0 -4.9131 -2.0259 -9.4673 H 0 0 0 0 0 0 -3.3875 -1.9908 -8.5842 H 0 0 0 0 0 0 -3.2737 -2.7323 -6.2009 H 0 0 0 0 0 0 -4.4968 -3.0263 -4.0729 H 0 0 0 0 0 0 -8.2405 -3.0671 -6.2312 H 0 0 0 0 0 0 -7.0126 -2.7908 -8.3595 H 0 0 0 0 0 0 -7.9683 -3.9879 -3.7074 H 0 0 0 0 0 0 -5.8105 -1.2144 -3.5989 H 0 0 0 0 0 0 -4.3680 1.0486 0.0820 H 0 0 0 0 0 0 -3.0853 4.2026 -1.3128 H 0 0 0 0 0 0 -0.8521 2.1672 -2.0548 H 0 0 0 0 0 0 -0.6275 3.9707 -1.7677 H 0 0 0 0 0 0 -1.7221 1.9005 0.2947 H 0 0 0 0 0 0 -1.5097 3.7050 0.5840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00229322 > 27.0297 > 9.92444e-05 > 1 > ZINC00229322-502 $$$$ ZINC00229627 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6425 1.1486 -0.4625 C 0 0 0 0 0 0 -1.2794 1.8085 -0.3053 C 0 0 0 0 0 0 -0.1380 1.0133 -0.5279 C 0 0 0 0 0 0 1.1291 1.6091 -0.4472 C 0 0 0 0 0 0 1.3041 2.9128 -0.1812 N 0 0 0 0 0 0 0.2238 3.6931 0.0328 C 0 0 0 0 0 0 -1.1100 3.1853 0.0252 C 0 0 0 0 0 0 -2.2892 4.0893 0.3045 C 0 0 0 0 0 0 -2.3701 5.2140 -0.1789 O 0 0 0 0 0 0 -3.1959 3.6560 1.1732 N 0 0 0 0 0 0 0.4751 5.0011 0.2529 N 0 0 0 0 0 0 1.5600 5.7980 0.2320 C 0 0 0 0 0 0 2.7766 5.4093 0.8348 C 0 0 0 0 0 0 3.8884 6.2735 0.8154 C 0 0 0 0 0 0 3.7883 7.5348 0.1992 C 0 0 0 0 0 0 2.5758 7.9319 -0.3955 C 0 0 0 0 0 0 1.4638 7.0673 -0.3764 C 0 0 0 0 0 0 5.1485 8.5946 0.1756 Cl 0 0 0 0 0 0 2.3869 0.8044 -0.6863 C 0 0 0 0 0 0 -3.0729 0.9141 0.5105 H 0 0 0 0 0 0 -3.3317 1.7925 -1.0097 H 0 0 0 0 0 0 -2.5628 0.2170 -1.0234 H 0 0 0 0 0 0 -0.2271 -0.0350 -0.7732 H 0 0 0 0 0 0 -3.0639 2.7756 1.6415 H 0 0 0 0 0 0 -3.9617 4.2698 1.4014 H 0 0 0 0 0 0 -0.3940 5.5148 0.1511 H 0 0 0 0 0 0 2.8607 4.4427 1.3098 H 0 0 0 0 0 0 4.8172 5.9676 1.2726 H 0 0 0 0 0 0 2.4998 8.9001 -0.8673 H 0 0 0 0 0 0 0.5404 7.3841 -0.8393 H 0 0 0 0 0 0 2.6141 0.7766 -1.7516 H 0 0 0 0 0 0 3.2359 1.2494 -0.1662 H 0 0 0 0 0 0 2.2670 -0.2176 -0.3281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00229627 > -36.4312 > 8.19259e-05 > 1 > ZINC00229627-503 $$$$ ZINC00229918 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0921 1.2602 0.0282 C 0 0 0 0 0 0 -0.6713 1.5641 1.2363 N 0 0 0 0 0 0 0.1257 1.5924 2.4606 C 0 0 0 0 0 0 -2.0099 1.8051 1.2233 C 0 0 0 0 0 0 -2.6893 2.0665 0.0099 C 0 0 0 0 0 0 -4.0744 2.3167 -0.0042 C 0 0 0 0 0 0 -4.8102 2.3177 1.1989 C 0 0 0 0 0 0 -4.1508 2.0486 2.4180 C 0 0 0 0 0 0 -2.7641 1.7993 2.4215 C 0 0 0 0 0 0 -4.8246 2.0150 3.6199 O 0 0 0 0 0 0 -6.1064 2.4994 3.7102 C 0 0 0 0 0 0 -6.8376 2.8083 2.6151 C 0 0 0 0 0 0 -6.3096 2.5730 1.2094 C 0 0 1 0 0 0 -6.7654 1.6365 0.8867 H 0 0 0 0 0 0 -6.7284 3.6509 0.2498 C 0 0 0 0 0 0 -7.5490 3.5268 -0.8433 C 0 0 0 0 0 0 -7.7460 4.7550 -1.5397 C 0 0 0 0 0 0 -7.0710 5.8016 -0.9696 C 0 0 0 0 0 0 -6.1781 5.2994 0.4381 S 0 0 0 0 0 0 -8.1649 3.3250 2.7293 C 0 0 0 0 0 0 -9.2471 3.7167 2.8701 N 0 0 0 0 0 0 -6.5183 2.6244 5.0246 N 0 0 0 0 0 0 -0.4449 0.5490 -0.6010 H 0 0 0 0 0 0 1.0608 0.8141 0.2563 H 0 0 0 0 0 0 0.2677 2.1682 -0.5501 H 0 0 0 0 0 0 1.1932 1.6763 2.2535 H 0 0 0 0 0 0 -0.1459 2.4484 3.0800 H 0 0 0 0 0 0 -0.0340 0.6827 3.0407 H 0 0 0 0 0 0 -2.1599 2.0911 -0.9300 H 0 0 0 0 0 0 -4.5666 2.5171 -0.9446 H 0 0 0 0 0 0 -2.2947 1.5911 3.3699 H 0 0 0 0 0 0 -8.0146 2.6061 -1.1650 H 0 0 0 0 0 0 -8.3689 4.8258 -2.4202 H 0 0 0 0 0 0 -7.0435 6.8354 -1.2840 H 0 0 0 0 0 0 -7.4118 3.0166 5.2934 H 0 0 0 0 0 0 -5.8891 2.4084 5.7857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 3 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00229918 > 13_S_15_12_7_14 > 39.2389 > 9.51795e-05 > 1 > 13_S_15_12_7_14 > 13_S_15_12_7_14 > ZINC00229918-504 $$$$ ZINC00230012 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8174 3.2335 -2.7488 C 0 0 0 0 0 0 -1.2405 1.9198 -3.4111 C 0 0 0 0 0 0 -1.3470 0.9155 -2.4167 O 0 0 0 0 0 0 -1.5396 -0.3674 -2.7774 C 0 0 0 0 0 0 -1.7094 -0.7108 -3.9485 O 0 0 0 0 0 0 -1.5198 -1.3023 -1.6060 C 0 0 0 0 0 0 -1.9655 -2.5818 -1.6810 C 0 0 0 0 0 0 -1.9508 -3.3966 -0.5406 N 0 0 0 0 0 0 -1.6006 -3.0160 0.6968 C 0 0 0 0 0 0 -1.6862 -3.7661 1.6553 O 0 0 0 0 0 0 -1.1065 -1.7774 0.8053 N 0 0 0 0 0 0 -0.9927 -0.7739 -0.2605 C 0 0 1 0 0 0 -1.7230 -0.0186 0.0043 H 0 0 0 0 0 0 0.4404 -0.2027 -0.3096 C 0 0 0 0 0 0 0.7445 1.1362 0.0958 C 0 0 0 0 0 0 -0.2234 2.0240 0.6387 C 0 0 0 0 0 0 0.1159 3.3396 1.0076 C 0 0 0 0 0 0 1.4317 3.8024 0.8484 C 0 0 0 0 0 0 2.4101 2.9416 0.3251 C 0 0 0 0 0 0 2.0758 1.6223 -0.0444 C 0 0 0 0 0 0 3.0911 0.7952 -0.5557 C 0 0 0 0 0 0 2.8017 -0.5259 -0.9204 C 0 0 0 0 0 0 1.4965 -1.0257 -0.7923 C 0 0 0 0 0 0 1.2970 -2.3287 -1.1479 O 0 0 0 0 0 0 -2.5295 -3.2995 -2.9002 C 0 0 0 0 0 0 -1.5412 3.5460 -1.9961 H 0 0 0 0 0 0 0.1513 3.1287 -2.2586 H 0 0 0 0 0 0 -0.7333 4.0311 -3.4865 H 0 0 0 0 0 0 -0.5034 1.6281 -4.1611 H 0 0 0 0 0 0 -2.1985 2.0385 -3.9190 H 0 0 0 0 0 0 -2.3019 -4.3389 -0.6289 H 0 0 0 0 0 0 -0.8068 -1.5088 1.7311 H 0 0 0 0 0 0 -1.2496 1.7460 0.8012 H 0 0 0 0 0 0 -0.6385 3.9959 1.4171 H 0 0 0 0 0 0 1.6921 4.8118 1.1324 H 0 0 0 0 0 0 3.4230 3.2999 0.2112 H 0 0 0 0 0 0 4.1007 1.1640 -0.6610 H 0 0 0 0 0 0 3.5877 -1.1636 -1.2985 H 0 0 0 0 0 0 0.4863 -2.6912 -0.8240 H 0 0 0 0 0 0 -1.7735 -3.3660 -3.6840 H 0 0 0 0 0 0 -2.8576 -4.3141 -2.6714 H 0 0 0 0 0 0 -3.3870 -2.7572 -3.3006 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 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 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 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 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 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00230012 > 12_S_11_6_14_13 > 22.6662 > 0.000174815 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00230012-505 $$$$ ZINC00230495 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2840 2.7447 4.6590 C 0 0 0 0 0 0 0.8770 2.4979 4.0333 C 0 0 0 0 0 0 1.0090 1.6654 2.7718 C 0 0 0 0 0 0 1.4938 2.4799 1.5454 C 0 0 1 0 0 0 0.8325 3.3449 1.4643 H 0 0 0 0 0 0 2.9269 3.0294 1.7372 C 0 0 0 0 0 0 3.3756 3.8945 0.5496 C 0 0 0 0 0 0 3.2737 3.1193 -0.7699 C 0 0 0 0 0 0 1.8534 2.5741 -0.9829 C 0 0 0 0 0 0 1.3838 1.6998 0.2005 C 0 0 2 0 0 0 0.0206 1.2860 -0.0439 N 0 0 0 0 0 0 -0.1047 -0.0261 -0.1833 C 0 0 0 0 0 0 -1.1654 -0.5986 -0.4114 O 0 0 0 0 0 0 1.1182 -0.5616 -0.0229 N 0 0 0 0 0 0 2.0881 0.4155 0.2299 N 0 0 2 0 0 0 1.4955 -1.9383 -0.0841 C 0 0 0 0 0 0 2.8157 -2.2846 -0.4603 C 0 0 0 0 0 0 3.2200 -3.6329 -0.5092 C 0 0 0 0 0 0 2.3109 -4.6542 -0.1770 C 0 0 0 0 0 0 0.9977 -4.3240 0.2055 C 0 0 0 0 0 0 0.5928 -2.9759 0.2544 C 0 0 0 0 0 0 -0.3150 3.3441 5.5575 H 0 0 0 0 0 0 -1.2202 2.3537 4.2868 H 0 0 0 0 0 0 1.7890 2.9076 4.4434 H 0 0 0 0 0 0 0.0380 1.2131 2.5686 H 0 0 0 0 0 0 1.6898 0.8384 2.9753 H 0 0 0 0 0 0 3.6261 2.2030 1.8712 H 0 0 0 0 0 0 2.9893 3.6314 2.6432 H 0 0 0 0 0 0 4.4012 4.2330 0.7027 H 0 0 0 0 0 0 2.7605 4.7940 0.4966 H 0 0 0 0 0 0 3.9866 2.2935 -0.7680 H 0 0 0 0 0 0 3.5532 3.7638 -1.6040 H 0 0 0 0 0 0 1.8173 2.0057 -1.9139 H 0 0 0 0 0 0 1.1704 3.4146 -1.1144 H 0 0 0 0 0 0 -0.7592 1.9173 -0.1182 H 0 0 0 0 0 0 2.4788 0.2573 1.1563 H 0 0 0 0 0 0 3.5282 -1.5177 -0.7266 H 0 0 0 0 0 0 4.2286 -3.8826 -0.8045 H 0 0 0 0 0 0 2.6197 -5.6890 -0.2156 H 0 0 0 0 0 0 0.2965 -5.1045 0.4626 H 0 0 0 0 0 0 -0.4196 -2.7536 0.5591 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00230495 > 4_R_10_3_6_5 > 10_R_15_11_4_9 > 22.0081 > 8.86827e-05 > 1 > 4_R_10_3_6_5 > 10_R_15_11_4_9 > 15_R_14_10_36 > 4_R_10_3_6_5 > 10_R_15_11_4_9 > 15_R_14_10_36 > ZINC00230495-506 $$$$ ZINC00230496 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.3898 2.5323 -1.9016 C 0 0 0 0 0 0 -4.6546 2.8383 -0.8218 C 0 0 0 0 0 0 -4.0861 1.8173 0.1448 C 0 0 0 0 0 0 -2.5422 1.8800 0.2549 C 0 0 2 0 0 0 -2.2748 2.9145 0.4781 H 0 0 0 0 0 0 -1.8806 1.5084 -1.0948 C 0 0 0 0 0 0 -0.3477 1.5868 -1.0341 C 0 0 0 0 0 0 0.2072 0.7085 0.0942 C 0 0 0 0 0 0 -0.4294 1.0862 1.4407 C 0 0 0 0 0 0 -1.9720 1.0028 1.4107 C 0 0 2 0 0 0 -2.3864 -0.3753 1.2675 N 0 0 0 0 0 0 -3.1009 -0.8062 2.2966 C 0 0 0 0 0 0 -3.5708 -1.9358 2.3886 O 0 0 0 0 0 0 -3.1940 0.2124 3.1706 N 0 0 0 0 0 0 -2.5321 1.3598 2.7145 N 0 0 1 0 0 0 -3.8985 0.2440 4.4129 C 0 0 0 0 0 0 -4.4140 1.4717 4.8939 C 0 0 0 0 0 0 -5.0952 1.5326 6.1252 C 0 0 0 0 0 0 -5.2652 0.3675 6.8955 C 0 0 0 0 0 0 -4.7518 -0.8580 6.4326 C 0 0 0 0 0 0 -4.0707 -0.9197 5.2013 C 0 0 0 0 0 0 -5.7692 3.3055 -2.5539 H 0 0 0 0 0 0 -5.6244 1.5074 -2.1507 H 0 0 0 0 0 0 -4.4409 3.8752 -0.6034 H 0 0 0 0 0 0 -4.4085 0.8169 -0.1465 H 0 0 0 0 0 0 -4.5425 2.0128 1.1156 H 0 0 0 0 0 0 -2.2333 2.1732 -1.8838 H 0 0 0 0 0 0 -2.1834 0.5040 -1.3924 H 0 0 0 0 0 0 -0.0399 2.6221 -0.8803 H 0 0 0 0 0 0 0.0787 1.2791 -1.9899 H 0 0 0 0 0 0 0.0204 -0.3430 -0.1270 H 0 0 0 0 0 0 1.2905 0.8202 0.1523 H 0 0 0 0 0 0 -0.0282 0.4420 2.2249 H 0 0 0 0 0 0 -0.1268 2.1015 1.7022 H 0 0 0 0 0 0 -2.1935 -0.9395 0.4577 H 0 0 0 0 0 0 -1.7877 1.5904 3.3693 H 0 0 0 0 0 0 -4.3023 2.3770 4.3154 H 0 0 0 0 0 0 -5.4896 2.4748 6.4767 H 0 0 0 0 0 0 -5.7891 0.4131 7.8395 H 0 0 0 0 0 0 -4.8793 -1.7551 7.0208 H 0 0 0 0 0 0 -3.6817 -1.8732 4.8743 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00230496 > 4_S_10_3_6_5 > 10_R_15_11_4_9 > 20.4967 > 9.82214e-05 > 1 > 4_S_10_3_6_5 > 10_R_15_11_4_9 > 15_S_14_10_36 > 4_S_10_3_6_5 > 10_R_15_11_4_9 > 15_S_14_10_36 > ZINC00230496-507 $$$$ ZINC00230498 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5634 -4.1337 4.4788 C 0 0 0 0 0 0 2.7343 -4.8573 3.7112 C 0 0 0 0 0 0 2.0007 -4.3159 2.4983 C 0 0 0 0 0 0 2.4500 -4.9670 1.1652 C 0 0 1 0 0 0 3.5392 -4.9025 1.1266 H 0 0 0 0 0 0 2.0687 -6.4679 1.1221 C 0 0 0 0 0 0 2.5183 -7.1494 -0.1791 C 0 0 0 0 0 0 1.9602 -6.4214 -1.4076 C 0 0 0 0 0 0 2.3583 -4.9380 -1.3851 C 0 0 0 0 0 0 1.9054 -4.2225 -0.0927 C 0 0 1 0 0 0 0.4621 -4.1381 -0.0584 N 0 0 0 0 0 0 0.0207 -2.8888 -0.0524 C 0 0 0 0 0 0 -1.1643 -2.5736 -0.0133 O 0 0 0 0 0 0 1.0992 -2.0855 -0.0956 N 0 0 0 0 0 0 2.2963 -2.8127 -0.1248 N 0 0 2 0 0 0 1.1347 -0.6579 -0.0619 C 0 0 0 0 0 0 2.2587 0.0011 0.4919 C 0 0 0 0 0 0 2.3264 1.4077 0.5192 C 0 0 0 0 0 0 1.2734 2.1749 -0.0123 C 0 0 0 0 0 0 0.1535 1.5327 -0.5720 C 0 0 0 0 0 0 0.0851 0.1261 -0.5995 C 0 0 0 0 0 0 4.0567 -4.5737 5.3334 H 0 0 0 0 0 0 3.7622 -3.0929 4.2671 H 0 0 0 0 0 0 2.5619 -5.8944 3.9603 H 0 0 0 0 0 0 2.1624 -3.2381 2.4623 H 0 0 0 0 0 0 0.9299 -4.4536 2.6519 H 0 0 0 0 0 0 0.9902 -6.5804 1.2386 H 0 0 0 0 0 0 2.5196 -6.9989 1.9599 H 0 0 0 0 0 0 2.1948 -8.1912 -0.1847 H 0 0 0 0 0 0 3.6083 -7.1668 -0.2253 H 0 0 0 0 0 0 0.8743 -6.5184 -1.4367 H 0 0 0 0 0 0 2.3333 -6.8912 -2.3183 H 0 0 0 0 0 0 1.9443 -4.4381 -2.2625 H 0 0 0 0 0 0 3.4428 -4.8616 -1.4799 H 0 0 0 0 0 0 -0.1475 -4.9361 -0.0057 H 0 0 0 0 0 0 2.7880 -2.6001 -0.9902 H 0 0 0 0 0 0 3.0749 -0.5676 0.9127 H 0 0 0 0 0 0 3.1869 1.8975 0.9510 H 0 0 0 0 0 0 1.3237 3.2541 0.0097 H 0 0 0 0 0 0 -0.6571 2.1174 -0.9818 H 0 0 0 0 0 0 -0.7841 -0.3394 -1.0413 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00230498 > 4_R_10_3_6_5 > 10_S_15_11_4_9 > 20.8421 > 7.63675e-05 > 1 > 4_R_10_3_6_5 > 10_S_15_11_4_9 > 15_R_14_10_36 > 4_R_10_3_6_5 > 10_S_15_11_4_9 > 15_R_14_10_36 > ZINC00230498-508 $$$$ ZINC00232436 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.4415 3.2652 -0.6868 C 0 0 0 0 0 0 5.9440 1.9396 -0.2105 C 0 0 0 0 0 0 4.7193 1.4602 0.1844 C 0 0 0 0 0 0 4.9312 0.0944 0.5377 C 0 0 0 0 0 0 6.2548 -0.1590 0.3185 C 0 0 0 0 0 0 6.8841 0.9544 -0.1391 O 0 0 0 0 0 0 3.4921 2.2877 0.2291 C 0 0 0 0 0 0 3.5329 3.5140 0.3330 O 0 0 0 0 0 0 2.3450 1.6077 0.0978 N 0 0 0 0 0 0 1.1130 2.1748 0.1080 N 0 0 0 0 0 0 0.0449 1.4632 -0.0379 C 0 0 0 0 0 0 0.0767 -0.0426 -0.2321 C 0 0 0 0 0 0 -1.2697 2.1607 -0.0132 C 0 0 0 0 0 0 -2.4798 1.4372 -0.1517 C 0 0 0 0 0 0 -3.7216 2.0985 -0.1278 C 0 0 0 0 0 0 -3.7692 3.4921 0.0351 C 0 0 0 0 0 0 -2.5889 4.2432 0.1755 C 0 0 0 0 0 0 -1.3434 3.5690 0.1502 C 0 0 0 0 0 0 -2.7416 5.6062 0.3301 O 0 0 0 0 0 0 -1.5691 6.3957 0.4758 C 0 0 0 0 0 0 -4.9629 4.1430 0.0599 O 0 0 0 0 0 0 6.3765 4.0075 0.1090 H 0 0 0 0 0 0 7.4809 3.2056 -1.0097 H 0 0 0 0 0 0 5.8461 3.6226 -1.5269 H 0 0 0 0 0 0 4.2095 -0.6145 0.9147 H 0 0 0 0 0 0 6.8862 -1.0283 0.4361 H 0 0 0 0 0 0 2.3788 0.6096 -0.0230 H 0 0 0 0 0 0 -0.4715 -0.5397 0.5685 H 0 0 0 0 0 0 -0.3931 -0.3119 -1.1785 H 0 0 0 0 0 0 1.0730 -0.4792 -0.2450 H 0 0 0 0 0 0 -2.4840 0.3657 -0.2785 H 0 0 0 0 0 0 -4.6393 1.5386 -0.2341 H 0 0 0 0 0 0 -0.4278 4.1303 0.2563 H 0 0 0 0 0 0 -1.0033 6.1107 1.3640 H 0 0 0 0 0 0 -0.9253 6.3205 -0.4018 H 0 0 0 0 0 0 -1.8507 7.4427 0.5877 H 0 0 0 0 0 0 -4.7941 5.0687 0.1767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00232436 > 2.11003 > 9.2359e-05 > 1 > ZINC00232436-509 $$$$ ZINC00232969 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9718 2.6960 1.9037 C 0 0 0 0 0 0 -1.3254 2.1117 3.2783 C 0 0 0 0 0 0 -0.1930 1.2237 3.8169 C 0 0 0 0 0 0 -2.6382 1.3726 3.2156 C 0 0 0 0 0 0 -2.8678 -0.0304 3.0832 C 0 0 0 0 0 0 -4.2281 -0.1227 3.0613 C 0 0 0 0 0 0 -4.7486 1.1438 3.1868 N 0 0 0 0 0 0 -5.7245 1.3902 3.2671 H 0 0 0 0 0 0 -3.7715 2.0687 3.2714 N 0 0 0 0 0 0 -4.9955 -1.3809 2.9243 C 0 0 0 0 0 0 -4.4808 -2.4675 3.1857 O 0 0 0 0 0 0 -6.2392 -1.2495 2.4376 N 0 0 0 0 0 0 -7.1081 -2.2778 2.2533 N 0 0 0 0 0 0 -8.2417 -2.0702 1.6746 C 0 0 0 0 0 0 -8.6816 -0.8074 1.0503 C 0 0 0 0 0 0 -9.9771 -0.3200 1.3279 C 0 0 0 0 0 0 -10.4277 0.8802 0.7421 C 0 0 0 0 0 0 -9.5905 1.5959 -0.1336 C 0 0 0 0 0 0 -8.3036 1.1093 -0.4285 C 0 0 0 0 0 0 -7.8515 -0.0905 0.1562 C 0 0 0 0 0 0 -10.0239 2.7476 -0.6945 F 0 0 0 0 0 0 -0.8628 1.9089 1.1573 H 0 0 0 0 0 0 -0.0397 3.2596 1.9399 H 0 0 0 0 0 0 -1.7548 3.3725 1.5591 H 0 0 0 0 0 0 -1.4362 2.9471 3.9715 H 0 0 0 0 0 0 -0.4421 0.8331 4.8042 H 0 0 0 0 0 0 -0.0029 0.3748 3.1599 H 0 0 0 0 0 0 0.7363 1.7858 3.9096 H 0 0 0 0 0 0 -2.1582 -0.8415 3.0115 H 0 0 0 0 0 0 -6.5674 -0.3421 2.1521 H 0 0 0 0 0 0 -8.9496 -2.8998 1.6491 H 0 0 0 0 0 0 -10.6314 -0.8601 1.9980 H 0 0 0 0 0 0 -11.4171 1.2554 0.9599 H 0 0 0 0 0 0 -7.6701 1.6561 -1.1120 H 0 0 0 0 0 0 -6.8706 -0.4660 -0.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232969 > 18.7667 > 7.63954e-05 > 1 > ZINC00232969-510 $$$$ ZINC00232994 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9126 2.6515 1.9001 C 0 0 0 0 0 0 -1.3423 2.1249 3.2763 C 0 0 0 0 0 0 -0.2420 1.2626 3.9140 C 0 0 0 0 0 0 -2.6499 1.3814 3.1720 C 0 0 0 0 0 0 -2.8721 -0.0263 3.0848 C 0 0 0 0 0 0 -4.2292 -0.1230 2.9928 C 0 0 0 0 0 0 -4.7554 1.1472 3.0352 N 0 0 0 0 0 0 -5.7341 1.3955 3.0420 H 0 0 0 0 0 0 -3.7842 2.0770 3.1360 N 0 0 0 0 0 0 -4.9872 -1.3889 2.8676 C 0 0 0 0 0 0 -4.4688 -2.4673 3.1556 O 0 0 0 0 0 0 -6.2278 -1.2744 2.3699 N 0 0 0 0 0 0 -7.0890 -2.3093 2.1880 N 0 0 0 0 0 0 -8.2318 -2.0972 1.6290 C 0 0 0 0 0 0 -8.6818 -0.8204 1.0426 C 0 0 0 0 0 0 -9.9536 -0.3153 1.3870 C 0 0 0 0 0 0 -10.4054 0.9050 0.8467 C 0 0 0 0 0 0 -9.5918 1.6237 -0.0501 C 0 0 0 0 0 0 -8.3291 1.1179 -0.4131 C 0 0 0 0 0 0 -7.8775 -0.1021 0.1269 C 0 0 0 0 0 0 -0.7628 1.8337 1.1948 H 0 0 0 0 0 0 0.0163 3.2177 1.9641 H 0 0 0 0 0 0 -1.6750 3.3112 1.4842 H 0 0 0 0 0 0 -1.4912 2.9886 3.9264 H 0 0 0 0 0 0 0.6809 1.8297 4.0345 H 0 0 0 0 0 0 -0.5459 0.9134 4.9014 H 0 0 0 0 0 0 -0.0162 0.3870 3.3050 H 0 0 0 0 0 0 -2.1598 -0.8382 3.0852 H 0 0 0 0 0 0 -6.5654 -0.3734 2.0744 H 0 0 0 0 0 0 -8.9373 -2.9284 1.5941 H 0 0 0 0 0 0 -10.5865 -0.8573 2.0759 H 0 0 0 0 0 0 -11.3782 1.2894 1.1191 H 0 0 0 0 0 0 -9.9404 2.5584 -0.4667 H 0 0 0 0 0 0 -7.7106 1.6620 -1.1133 H 0 0 0 0 0 0 -6.9157 -0.4919 -0.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232994 > 21.5451 > 9.75719e-05 > 1 > ZINC00232994-511 $$$$ ZINC00232994 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.6380 2.6490 2.0292 C 0 0 0 0 0 0 -1.2868 2.1100 3.3128 C 0 0 0 0 0 0 -0.2747 1.2824 4.1202 C 0 0 0 0 0 0 -2.5431 1.3482 3.0173 C 0 0 0 0 0 0 -2.8593 0.0245 3.1506 C 0 0 0 0 0 0 -4.2063 -0.0732 2.6942 C 0 0 0 0 0 0 -4.6909 1.1030 2.2995 N 0 0 0 0 0 0 -3.7426 2.9425 2.2874 H 0 0 0 0 0 0 -3.6669 1.9567 2.5022 N 0 0 0 0 0 0 -4.9285 -1.3923 2.6840 C 0 0 0 0 0 0 -4.3844 -2.4426 3.0302 O 0 0 0 0 0 0 -6.1944 -1.2870 2.2648 N 0 0 0 0 0 0 -7.0727 -2.3146 2.1266 N 0 0 0 0 0 0 -8.2513 -2.0928 1.6518 C 0 0 0 0 0 0 -8.7555 -0.8151 1.1091 C 0 0 0 0 0 0 -10.0525 -0.3883 1.4670 C 0 0 0 0 0 0 -10.5721 0.8204 0.9627 C 0 0 0 0 0 0 -9.8010 1.6082 0.0870 C 0 0 0 0 0 0 -8.5131 1.1827 -0.2897 C 0 0 0 0 0 0 -7.9946 -0.0262 0.2140 C 0 0 0 0 0 0 -0.3599 1.8345 1.3591 H 0 0 0 0 0 0 0.2638 3.2203 2.2509 H 0 0 0 0 0 0 -1.3162 3.3063 1.4849 H 0 0 0 0 0 0 -1.5578 2.9686 3.9290 H 0 0 0 0 0 0 0.6118 1.8682 4.3642 H 0 0 0 0 0 0 -0.7102 0.9404 5.0599 H 0 0 0 0 0 0 0.0516 0.4017 3.5658 H 0 0 0 0 0 0 -2.2341 -0.7759 3.5188 H 0 0 0 0 0 0 -6.5129 -0.3574 2.0231 H 0 0 0 0 0 0 -8.9547 -2.9262 1.6598 H 0 0 0 0 0 0 -10.6537 -0.9831 2.1403 H 0 0 0 0 0 0 -11.5629 1.1433 1.2485 H 0 0 0 0 0 0 -10.1993 2.5354 -0.3000 H 0 0 0 0 0 0 -7.9229 1.7808 -0.9692 H 0 0 0 0 0 0 -7.0121 -0.3488 -0.1016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232994 > 34.6454 > 4.96412e-05 > 1 > ZINC00232994-512 $$$$ ZINC00233058 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0408 1.3439 0.0795 C 0 0 0 0 0 0 -0.9258 1.6209 1.3026 C 0 0 0 0 0 0 -0.1772 1.3302 2.6126 C 0 0 0 0 0 0 -2.2146 0.8441 1.2073 C 0 0 0 0 0 0 -2.5508 -0.4047 1.8125 C 0 0 0 0 0 0 -3.8233 -0.6293 1.3771 C 0 0 0 0 0 0 -4.1875 0.4105 0.5548 N 0 0 0 0 0 0 -5.0436 0.4879 0.0255 H 0 0 0 0 0 0 -3.2000 1.3225 0.4508 N 0 0 0 0 0 0 -4.6509 -1.8048 1.7295 C 0 0 0 0 0 0 -4.1286 -2.8488 2.1186 O 0 0 0 0 0 0 -5.9792 -1.6232 1.6570 N 0 0 0 0 0 0 -6.8948 -2.5895 1.9131 N 0 0 0 0 0 0 -8.1347 -2.2556 1.8715 C 0 0 0 0 0 0 -9.2106 -3.1837 2.1194 C 0 0 0 0 0 0 -10.5585 -2.9264 2.1029 C 0 0 0 0 0 0 -11.3520 -4.0763 2.3929 C 0 0 0 0 0 0 -10.5982 -5.1966 2.6269 C 0 0 0 0 0 0 -8.8927 -4.8621 2.4961 S 0 0 0 0 0 0 0.2226 0.2878 0.0153 H 0 0 0 0 0 0 0.8826 1.9213 0.1182 H 0 0 0 0 0 0 -0.5606 1.6108 -0.8414 H 0 0 0 0 0 0 -1.1667 2.6852 1.2988 H 0 0 0 0 0 0 0.7234 1.9387 2.6931 H 0 0 0 0 0 0 -0.8045 1.5530 3.4762 H 0 0 0 0 0 0 0.1227 0.2841 2.6780 H 0 0 0 0 0 0 -1.9626 -1.0375 2.4608 H 0 0 0 0 0 0 -6.3425 -0.7112 1.4388 H 0 0 0 0 0 0 -8.4304 -1.2307 1.6422 H 0 0 0 0 0 0 -11.0019 -1.9633 1.8957 H 0 0 0 0 0 0 -12.4320 -4.0410 2.4194 H 0 0 0 0 0 0 -10.9319 -6.1962 2.8682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > ZINC00233058 > 12.7218 > 8.54483e-05 > 1 > ZINC00233058-513 $$$$ ZINC00233102 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2290 1.0564 0.0132 C 0 0 0 0 0 0 -0.7437 1.4709 1.3986 C 0 0 0 0 0 0 -1.0240 2.9803 1.4630 C 0 0 0 0 0 0 0.2199 1.0318 2.4719 C 0 0 0 0 0 0 1.2383 1.7922 3.1225 C 0 0 0 0 0 0 1.7968 0.8934 3.9826 C 0 0 0 0 0 0 1.1572 -0.3128 3.8208 N 0 0 0 0 0 0 1.3959 -1.1858 4.2679 H 0 0 0 0 0 0 0.1825 -0.2305 2.8930 N 0 0 0 0 0 0 2.9095 1.1822 4.9148 C 0 0 0 0 0 0 3.6622 2.1368 4.7227 O 0 0 0 0 0 0 2.9900 0.3833 5.9900 N 0 0 0 0 0 0 3.9546 0.4785 6.9419 N 0 0 0 0 0 0 3.9150 -0.2923 7.9754 C 0 0 0 0 0 0 2.8115 -1.3103 8.1726 C 0 0 0 0 0 0 4.9640 -0.1663 8.9674 C 0 0 0 0 0 0 6.0375 0.6818 9.0361 C 0 0 0 0 0 0 6.7397 0.3586 10.2307 C 0 0 0 0 0 0 6.0455 -0.6660 10.8077 C 0 0 0 0 0 0 4.9631 -0.9975 10.0512 O 0 0 0 0 0 0 -0.0914 -0.0242 -0.0398 H 0 0 0 0 0 0 0.7321 1.5225 -0.2053 H 0 0 0 0 0 0 -0.9292 1.3402 -0.7721 H 0 0 0 0 0 0 -1.6939 0.9599 1.5618 H 0 0 0 0 0 0 -1.7631 3.2742 0.7177 H 0 0 0 0 0 0 -1.4125 3.2619 2.4421 H 0 0 0 0 0 0 -0.1206 3.5629 1.2813 H 0 0 0 0 0 0 1.5190 2.8265 2.9877 H 0 0 0 0 0 0 2.2827 -0.3135 6.1495 H 0 0 0 0 0 0 2.8281 -2.0600 7.3816 H 0 0 0 0 0 0 2.9056 -1.8434 9.1180 H 0 0 0 0 0 0 1.8330 -0.8296 8.1801 H 0 0 0 0 0 0 6.2811 1.4429 8.3079 H 0 0 0 0 0 0 7.6381 0.8178 10.6175 H 0 0 0 0 0 0 6.1753 -1.2468 11.7099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC00233102 > 9.49035 > 7.48824e-05 > 1 > ZINC00233102-514 $$$$ ZINC00233102 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4161 0.6837 0.1753 C 0 0 0 0 0 0 -0.7349 1.5849 1.3774 C 0 0 0 0 0 0 -0.6262 3.0660 0.9828 C 0 0 0 0 0 0 0.1167 1.2443 2.5627 C 0 0 0 0 0 0 1.1012 1.9402 3.2080 C 0 0 0 0 0 0 1.5309 1.0724 4.2543 C 0 0 0 0 0 0 0.8642 -0.0808 4.2583 N 0 0 0 0 0 0 -0.6357 -0.6994 2.9728 H 0 0 0 0 0 0 0.0095 0.0391 3.2220 N 0 0 0 0 0 0 2.6209 1.4838 5.2051 C 0 0 0 0 0 0 3.1847 2.5772 5.1272 O 0 0 0 0 0 0 2.8947 0.5452 6.1176 N 0 0 0 0 0 0 3.8310 0.6460 7.0975 N 0 0 0 0 0 0 3.9975 -0.3354 7.9178 C 0 0 0 0 0 0 3.1773 -1.6051 7.8230 C 0 0 0 0 0 0 5.0024 -0.2027 8.9536 C 0 0 0 0 0 0 5.8597 0.8250 9.2460 C 0 0 0 0 0 0 6.6277 0.4118 10.3704 C 0 0 0 0 0 0 6.1849 -0.8408 10.6861 C 0 0 0 0 0 0 5.1966 -1.2290 9.8340 O 0 0 0 0 0 0 -0.5682 -0.3690 0.4141 H 0 0 0 0 0 0 0.6213 0.8035 -0.1399 H 0 0 0 0 0 0 -1.0526 0.9210 -0.6775 H 0 0 0 0 0 0 -1.7748 1.4060 1.6550 H 0 0 0 0 0 0 -1.2869 3.3037 0.1488 H 0 0 0 0 0 0 -0.9033 3.7139 1.8153 H 0 0 0 0 0 0 0.3905 3.3249 0.6850 H 0 0 0 0 0 0 1.4766 2.9276 2.9818 H 0 0 0 0 0 0 2.3532 -0.3064 6.0638 H 0 0 0 0 0 0 3.3251 -2.0924 6.8591 H 0 0 0 0 0 0 3.4449 -2.3303 8.5904 H 0 0 0 0 0 0 2.1150 -1.3916 7.9434 H 0 0 0 0 0 0 5.9195 1.7606 8.7078 H 0 0 0 0 0 0 7.4044 0.9617 10.8818 H 0 0 0 0 0 0 6.4491 -1.5614 11.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC00233102 > 21.7284 > 7.64854e-05 > 1 > ZINC00233102-515 $$$$ ZINC00234068 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -11.2893 3.0089 4.1874 C 0 0 0 0 0 0 -10.0236 3.1018 3.3607 C 0 0 0 0 0 0 -8.9965 3.9921 3.7351 C 0 0 0 0 0 0 -7.8212 4.0795 2.9643 C 0 0 0 0 0 0 -7.6616 3.2744 1.8173 C 0 0 0 0 0 0 -8.6934 2.3933 1.4377 C 0 0 0 0 0 0 -9.8694 2.3047 2.2079 C 0 0 0 0 0 0 -6.5511 3.3609 1.0636 N 0 0 0 0 0 0 -5.2341 3.1758 1.4762 C 0 0 0 0 0 0 -4.1052 3.4137 0.7378 C 0 0 0 0 0 0 -2.8911 3.1002 1.4251 C 0 0 0 0 0 0 -3.1316 2.6240 2.6905 C 0 0 0 0 0 0 -4.8314 2.5365 3.0510 S 0 0 0 0 0 0 -1.5113 3.2817 0.8463 C 0 0 1 0 0 0 -0.6958 1.9755 0.8936 C 0 0 0 0 0 0 0.1514 1.9914 -0.3715 C 0 0 0 0 0 0 -0.6487 2.9081 -1.2734 C 0 0 0 0 0 0 -0.4670 3.0045 -2.4830 O 0 0 0 0 0 0 -1.5516 3.5684 -0.5456 O 0 0 0 0 0 0 -0.7800 4.4443 1.5415 C 0 0 0 0 0 0 -12.0291 3.7220 3.8232 H 0 0 0 0 0 0 -11.7187 2.0082 4.1312 H 0 0 0 0 0 0 -11.0864 3.2287 5.2359 H 0 0 0 0 0 0 -9.1037 4.6140 4.6116 H 0 0 0 0 0 0 -7.0410 4.7678 3.2541 H 0 0 0 0 0 0 -8.5879 1.7735 0.5598 H 0 0 0 0 0 0 -10.6507 1.6219 1.9081 H 0 0 0 0 0 0 -6.7072 3.2583 0.0720 H 0 0 0 0 0 0 -4.1046 3.8054 -0.2690 H 0 0 0 0 0 0 -2.4169 2.3136 3.4372 H 0 0 0 0 0 0 -1.3636 1.1136 0.8403 H 0 0 0 0 0 0 -0.1076 1.8738 1.8057 H 0 0 0 0 0 0 0.2731 1.0013 -0.8104 H 0 0 0 0 0 0 1.1331 2.4311 -0.1972 H 0 0 0 0 0 0 -1.3330 5.3763 1.4199 H 0 0 0 0 0 0 -0.6727 4.2639 2.6112 H 0 0 0 0 0 0 0.2180 4.5988 1.1309 H 0 0 0 0 0 0 1 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 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 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00234068 > 14_R_19_11_15_20 > -11.0326 > 0.000126116 > 1 > 14_R_19_11_15_20 > 14_R_19_11_15_20 > ZINC00234068-516 $$$$ ZINC00234075 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5036 -7.3859 6.6819 C 0 0 0 0 0 0 0.5654 -6.8478 5.2675 C 0 0 0 0 0 0 -0.6202 -6.6541 4.5299 C 0 0 0 0 0 0 -0.5622 -6.1567 3.2135 C 0 0 0 0 0 0 0.6806 -5.8464 2.6249 C 0 0 0 0 0 0 1.8665 -6.0477 3.3617 C 0 0 0 0 0 0 1.8097 -6.5456 4.6778 C 0 0 0 0 0 0 0.7175 -5.3749 1.3664 N 0 0 0 0 0 0 1.3124 -4.1731 1.0074 C 0 0 0 0 0 0 0.7186 -2.9439 0.8992 C 0 0 0 0 0 0 1.6163 -1.9120 0.4824 C 0 0 0 0 0 0 2.8831 -2.3979 0.2665 C 0 0 0 0 0 0 2.9961 -4.1086 0.5671 S 0 0 0 0 0 0 1.2304 -0.4669 0.2956 C 0 0 2 0 0 0 2.0255 0.4572 1.2368 C 0 0 0 0 0 0 1.0514 1.5617 1.6243 C 0 0 0 0 0 0 -0.2887 0.8924 1.4005 C 0 0 0 0 0 0 -1.3520 1.3343 1.8244 O 0 0 0 0 0 0 -0.1148 -0.2199 0.6838 O 0 0 0 0 0 0 1.3707 -0.0484 -1.1798 C 0 0 0 0 0 0 0.5503 -8.4750 6.6719 H 0 0 0 0 0 0 1.3363 -7.0112 7.2778 H 0 0 0 0 0 0 -0.4225 -7.0855 7.1729 H 0 0 0 0 0 0 -1.5795 -6.8860 4.9688 H 0 0 0 0 0 0 -1.4816 -6.0128 2.6657 H 0 0 0 0 0 0 2.8263 -5.8264 2.9203 H 0 0 0 0 0 0 2.7267 -6.6954 5.2282 H 0 0 0 0 0 0 -0.1712 -5.4910 0.9039 H 0 0 0 0 0 0 -0.3220 -2.7461 1.1122 H 0 0 0 0 0 0 3.7614 -1.8594 -0.0547 H 0 0 0 0 0 0 2.3027 -0.0814 2.1450 H 0 0 0 0 0 0 2.9461 0.8309 0.7885 H 0 0 0 0 0 0 1.1332 2.4249 0.9643 H 0 0 0 0 0 0 1.1711 1.8861 2.6578 H 0 0 0 0 0 0 1.0825 0.9915 -1.3345 H 0 0 0 0 0 0 2.3962 -0.1613 -1.5314 H 0 0 0 0 0 0 0.7352 -0.6635 -1.8178 H 0 0 0 0 0 0 1 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 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 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00234075 > 14_S_19_11_15_20 > -11.2986 > 0.000105793 > 1 > 14_S_19_11_15_20 > 14_S_19_11_15_20 > ZINC00234075-517 $$$$ ZINC00234806 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.5878 3.4935 -2.1762 C 0 0 0 0 0 0 -1.1679 2.6445 -0.9738 C 0 0 0 0 0 0 -1.4896 3.3409 0.2172 O 0 0 0 0 0 0 -1.1740 2.7986 1.4085 C 0 0 0 0 0 0 -0.6155 1.7072 1.5301 O 0 0 0 0 0 0 -1.5885 3.6518 2.5568 C 0 0 0 0 0 0 -1.3341 4.9899 2.5694 C 0 0 0 0 0 0 -1.7981 5.8261 3.7505 C 0 0 2 0 0 0 -0.9711 6.4658 4.0553 H 0 0 0 0 0 0 -2.0214 4.9651 4.9045 N 0 0 0 0 0 0 -2.3204 3.6628 4.8813 C 0 0 0 0 0 0 -2.6704 3.1055 5.9160 O 0 0 0 0 0 0 -2.2382 3.0475 3.6734 N 0 0 0 0 0 0 -2.7746 1.6753 3.5754 C 0 0 0 0 0 0 -3.0246 6.6754 3.4008 C 0 0 0 0 0 0 -4.3104 6.0832 3.3833 C 0 0 0 0 0 0 -5.4501 6.8408 3.0541 C 0 0 0 0 0 0 -5.3194 8.2034 2.7335 C 0 0 0 0 0 0 -4.0471 8.8035 2.7412 C 0 0 0 0 0 0 -2.9024 8.0509 3.0699 C 0 0 0 0 0 0 -1.3721 8.8549 3.0550 Cl 0 0 0 0 0 0 -0.5611 5.7897 1.5214 C 0 0 0 0 0 0 -1.3525 2.9846 -3.1109 H 0 0 0 0 0 0 -2.6602 3.6890 -2.1622 H 0 0 0 0 0 0 -1.0704 4.4531 -2.1777 H 0 0 0 0 0 0 -1.6825 1.6826 -0.9910 H 0 0 0 0 0 0 -0.0958 2.4450 -1.0102 H 0 0 0 0 0 0 -2.0826 5.4006 5.8109 H 0 0 0 0 0 0 -1.9844 0.9469 3.7624 H 0 0 0 0 0 0 -3.5730 1.4804 4.2944 H 0 0 0 0 0 0 -3.2087 1.4723 2.5963 H 0 0 0 0 0 0 -4.4372 5.0369 3.6179 H 0 0 0 0 0 0 -6.4252 6.3742 3.0469 H 0 0 0 0 0 0 -6.1925 8.7875 2.4807 H 0 0 0 0 0 0 -3.9457 9.8500 2.4929 H 0 0 0 0 0 0 0.0373 5.1773 0.8493 H 0 0 0 0 0 0 -1.2504 6.3856 0.9227 H 0 0 0 0 0 0 0.1364 6.4723 2.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 28 1 0 0 0 11 12 2 0 0 0 11 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 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00234806 > 8_S_10_15_7_9 > 4.73638 > 4.66812e-05 > 1 > 8_S_10_15_7_9 > 8_S_10_15_7_9 > ZINC00234806-518 $$$$ ZINC00234809 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.4239 3.4232 2.7497 C 0 0 0 0 0 0 3.7516 2.1288 2.2856 C 0 0 0 0 0 0 2.3461 2.2758 2.3878 O 0 0 0 0 0 0 1.5467 1.2408 2.0659 C 0 0 0 0 0 0 1.9691 0.1490 1.6822 O 0 0 0 0 0 0 0.1049 1.5723 2.2299 C 0 0 0 0 0 0 -0.3526 2.0767 3.4093 C 0 0 0 0 0 0 -1.8077 2.4933 3.5382 C 0 0 1 0 0 0 -1.8131 3.5179 3.9065 H 0 0 0 0 0 0 -2.4260 2.5745 2.2242 N 0 0 0 0 0 0 -2.0391 1.9348 1.1178 C 0 0 0 0 0 0 -2.8044 1.8913 0.1607 O 0 0 0 0 0 0 -0.7843 1.4099 1.1244 N 0 0 0 0 0 0 -0.3238 0.7136 -0.0962 C 0 0 0 0 0 0 -2.5946 1.5799 4.4834 C 0 0 0 0 0 0 -2.9708 0.2861 4.0503 C 0 0 0 0 0 0 -3.6892 -0.5779 4.8979 C 0 0 0 0 0 0 -4.0392 -0.1596 6.1940 C 0 0 0 0 0 0 -3.6665 1.1219 6.6392 C 0 0 0 0 0 0 -2.9472 1.9915 5.7958 C 0 0 0 0 0 0 -2.5140 3.5475 6.4128 Cl 0 0 0 0 0 0 0.4643 2.3177 4.6799 C 0 0 0 0 0 0 4.1138 4.2680 2.1344 H 0 0 0 0 0 0 4.1675 3.6483 3.7851 H 0 0 0 0 0 0 5.5088 3.3414 2.6835 H 0 0 0 0 0 0 4.0837 1.2911 2.9008 H 0 0 0 0 0 0 4.0267 1.9082 1.2531 H 0 0 0 0 0 0 -3.3404 2.9937 2.1677 H 0 0 0 0 0 0 -0.0343 -0.3114 0.1371 H 0 0 0 0 0 0 0.5327 1.2246 -0.5369 H 0 0 0 0 0 0 -1.0710 0.6362 -0.8877 H 0 0 0 0 0 0 -2.7066 -0.0586 3.0613 H 0 0 0 0 0 0 -3.9706 -1.5628 4.5524 H 0 0 0 0 0 0 -4.5907 -0.8208 6.8468 H 0 0 0 0 0 0 -3.9324 1.4423 7.6360 H 0 0 0 0 0 0 1.4413 1.8379 4.6809 H 0 0 0 0 0 0 0.6096 3.3873 4.8326 H 0 0 0 0 0 0 -0.0617 1.9255 5.5498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 28 1 0 0 0 11 12 2 0 0 0 11 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 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00234809 > 8_R_10_15_7_9 > 5.91748 > 6.13047e-05 > 1 > 8_R_10_15_7_9 > 8_R_10_15_7_9 > ZINC00234809-519 $$$$ ZINC00234811 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.6923 4.3467 -2.2557 C 0 0 0 0 0 0 -1.3000 3.3147 -1.1956 C 0 0 0 0 0 0 -1.5844 3.8417 0.0883 O 0 0 0 0 0 0 -1.2837 3.1189 1.1839 C 0 0 0 0 0 0 -0.7701 1.9999 1.1368 O 0 0 0 0 0 0 -1.6526 3.8108 2.4507 C 0 0 0 0 0 0 -1.3573 5.1258 2.6484 C 0 0 0 0 0 0 -1.7755 5.7949 3.9468 C 0 0 2 0 0 0 -0.9359 6.3897 4.3088 H 0 0 0 0 0 0 -1.9886 4.7828 4.9733 N 0 0 0 0 0 0 -2.3389 3.5093 4.7699 C 0 0 0 0 0 0 -2.6901 2.8206 5.7219 O 0 0 0 0 0 0 -2.3009 3.0722 3.4845 N 0 0 0 0 0 0 -2.8872 1.7465 3.2034 C 0 0 0 0 0 0 -2.9806 6.7143 3.7506 C 0 0 0 0 0 0 -4.3027 6.2123 3.8000 C 0 0 0 0 0 0 -5.4012 7.0721 3.6058 C 0 0 0 0 0 0 -5.1897 8.4411 3.3573 C 0 0 0 0 0 0 -3.8777 8.9481 3.3015 C 0 0 0 0 0 0 -2.7783 8.0906 3.4954 C 0 0 0 0 0 0 -1.5241 8.5981 3.4350 F 0 0 0 0 0 0 -0.5830 6.0467 1.7061 C 0 0 0 0 0 0 -1.4846 3.9711 -3.2576 H 0 0 0 0 0 0 -2.7555 4.5809 -2.1997 H 0 0 0 0 0 0 -1.1355 5.2747 -2.1237 H 0 0 0 0 0 0 -1.8542 2.3871 -1.3463 H 0 0 0 0 0 0 -0.2373 3.0798 -1.2743 H 0 0 0 0 0 0 -2.0112 5.0846 5.9341 H 0 0 0 0 0 0 -2.1207 0.9731 3.2690 H 0 0 0 0 0 0 -3.6809 1.4778 3.9036 H 0 0 0 0 0 0 -3.3432 1.6998 2.2144 H 0 0 0 0 0 0 -4.4891 5.1644 3.9821 H 0 0 0 0 0 0 -6.4076 6.6792 3.6468 H 0 0 0 0 0 0 -6.0317 9.1015 3.2083 H 0 0 0 0 0 0 -3.7088 9.9973 3.1093 H 0 0 0 0 0 0 0.0227 5.5151 0.9739 H 0 0 0 0 0 0 -1.2728 6.7022 1.1739 H 0 0 0 0 0 0 0.1061 6.6758 2.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 28 1 0 0 0 11 12 2 0 0 0 11 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 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00234811 > 8_S_10_15_7_9 > 4.13366 > 4.72314e-05 > 1 > 8_S_10_15_7_9 > 8_S_10_15_7_9 > ZINC00234811-520 $$$$ ZINC00234816 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.4788 3.2186 2.5400 C 0 0 0 0 0 0 3.7461 1.9416 2.1211 C 0 0 0 0 0 0 2.3514 2.1378 2.2747 O 0 0 0 0 0 0 1.5054 1.1267 1.9987 C 0 0 0 0 0 0 1.8774 0.0165 1.6155 O 0 0 0 0 0 0 0.0825 1.5089 2.2143 C 0 0 0 0 0 0 -0.3079 2.0690 3.3927 C 0 0 0 0 0 0 -1.7406 2.5434 3.5605 C 0 0 1 0 0 0 -1.7027 3.5577 3.9599 H 0 0 0 0 0 0 -2.3797 2.6620 2.2587 N 0 0 0 0 0 0 -2.0658 1.9779 1.1553 C 0 0 0 0 0 0 -2.8500 1.9779 0.2125 O 0 0 0 0 0 0 -0.8591 1.3497 1.1525 N 0 0 0 0 0 0 -0.4976 0.5601 -0.0436 C 0 0 0 0 0 0 -2.5372 1.6557 4.5159 C 0 0 0 0 0 0 -3.0091 0.3877 4.1032 C 0 0 0 0 0 0 -3.7374 -0.4273 4.9915 C 0 0 0 0 0 0 -3.9988 0.0165 6.3014 C 0 0 0 0 0 0 -3.5286 1.2751 6.7217 C 0 0 0 0 0 0 -2.8004 2.0913 5.8355 C 0 0 0 0 0 0 -2.3519 3.2961 6.2616 F 0 0 0 0 0 0 0.5687 2.3289 4.6181 C 0 0 0 0 0 0 4.2702 3.4662 3.5811 H 0 0 0 0 0 0 5.5569 3.0991 2.4337 H 0 0 0 0 0 0 4.1736 4.0651 1.9246 H 0 0 0 0 0 0 4.0735 1.1015 2.7355 H 0 0 0 0 0 0 3.9735 1.6979 1.0822 H 0 0 0 0 0 0 -3.2582 3.1532 2.2149 H 0 0 0 0 0 0 -0.2203 -0.4558 0.2389 H 0 0 0 0 0 0 0.3409 1.0157 -0.5711 H 0 0 0 0 0 0 -1.2999 0.4507 -0.7752 H 0 0 0 0 0 0 -2.8130 0.0270 3.1042 H 0 0 0 0 0 0 -4.0948 -1.3944 4.6665 H 0 0 0 0 0 0 -4.5574 -0.6079 6.9837 H 0 0 0 0 0 0 -3.7240 1.6196 7.7265 H 0 0 0 0 0 0 1.5049 1.7730 4.6170 H 0 0 0 0 0 0 0.8008 3.3914 4.6924 H 0 0 0 0 0 0 0.0464 2.0377 5.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 28 1 0 0 0 11 12 2 0 0 0 11 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 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00234816 > 8_R_10_15_7_9 > 5.39567 > 0.000111928 > 1 > 8_R_10_15_7_9 > 8_R_10_15_7_9 > ZINC00234816-521 $$$$ ZINC00235311 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6067 1.2125 0.5591 C 0 0 0 0 0 0 1.2274 1.8533 0.4884 C 0 0 0 0 0 0 0.1124 0.9993 0.3787 C 0 0 0 0 0 0 -1.1643 1.5659 0.2536 C 0 0 0 0 0 0 -1.3724 2.8915 0.2255 N 0 0 0 0 0 0 -0.3174 3.7280 0.3234 C 0 0 0 0 0 0 1.0201 3.2637 0.5010 C 0 0 0 0 0 0 2.1699 4.2334 0.6460 C 0 0 0 0 0 0 2.2899 5.2089 -0.0859 O 0 0 0 0 0 0 3.0073 4.0345 1.6578 N 0 0 0 0 0 0 -0.6032 5.0439 0.2469 N 0 0 0 0 0 0 -1.7053 5.7856 0.0135 C 0 0 0 0 0 0 -2.9388 5.4877 0.6353 C 0 0 0 0 0 0 -4.0739 6.2857 0.3932 C 0 0 0 0 0 0 -3.9832 7.3956 -0.4678 C 0 0 0 0 0 0 -2.7545 7.7061 -1.0816 C 0 0 0 0 0 0 -1.6179 6.9090 -0.8412 C 0 0 0 0 0 0 -0.1225 7.3324 -1.5994 Cl 0 0 0 0 0 0 -2.3951 0.6957 0.1326 C 0 0 0 0 0 0 3.3185 1.7388 -0.0776 H 0 0 0 0 0 0 2.9804 1.2118 1.5825 H 0 0 0 0 0 0 2.5750 0.1781 0.2160 H 0 0 0 0 0 0 0.2299 -0.0745 0.3754 H 0 0 0 0 0 0 2.8402 3.2884 2.3111 H 0 0 0 0 0 0 3.7511 4.7015 1.7887 H 0 0 0 0 0 0 0.2434 5.5542 0.0087 H 0 0 0 0 0 0 -3.0172 4.6382 1.2981 H 0 0 0 0 0 0 -5.0126 6.0422 0.8692 H 0 0 0 0 0 0 -4.8528 8.0089 -0.6557 H 0 0 0 0 0 0 -2.6784 8.5593 -1.7390 H 0 0 0 0 0 0 -2.7364 0.3919 1.1217 H 0 0 0 0 0 0 -3.2049 1.2352 -0.3598 H 0 0 0 0 0 0 -2.1792 -0.1980 -0.4523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00235311 > -32.5641 > 7.48127e-05 > 1 > ZINC00235311-522 $$$$ ZINC00235359 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.2108 1.2763 -0.7424 C 0 0 0 0 0 0 2.3139 -0.0032 0.0216 C 0 0 0 0 0 0 3.4390 -0.4879 0.6511 C 0 0 0 0 0 0 3.1810 -1.7688 1.2966 C 0 0 0 0 0 0 3.9671 -2.6843 2.0422 C 0 0 0 0 0 0 3.4299 -3.8167 2.5201 N 0 0 0 0 0 0 2.1440 -4.0695 2.2844 C 0 0 0 0 0 0 1.2677 -3.3343 1.6066 N 0 0 0 0 0 0 1.8269 -2.1889 1.1259 C 0 0 0 0 0 0 0.9148 -1.0272 0.1803 S 0 0 0 0 0 0 5.2620 -2.5093 2.3165 N 0 0 0 0 0 0 4.7569 0.1376 0.7014 C 0 0 0 0 0 0 5.2233 0.7115 1.8975 C 0 0 0 0 0 0 6.4947 1.3105 1.9437 C 0 0 0 0 0 0 7.3166 1.3468 0.7895 C 0 0 0 0 0 0 6.8481 0.7746 -0.4165 C 0 0 0 0 0 0 5.5650 0.1732 -0.4503 C 0 0 0 0 0 0 7.6892 0.8382 -1.5085 O 0 0 0 0 0 0 7.2524 0.2714 -2.7343 C 0 0 0 0 0 0 8.5729 1.9161 0.7659 O 0 0 0 0 0 0 9.0708 2.5098 1.9551 C 0 0 0 0 0 0 2.7215 1.1949 -1.7019 H 0 0 0 0 0 0 1.1712 1.5417 -0.9355 H 0 0 0 0 0 0 2.6668 2.0972 -0.1881 H 0 0 0 0 0 0 1.7646 -4.9943 2.6939 H 0 0 0 0 0 0 5.7734 -1.7403 1.9063 H 0 0 0 0 0 0 5.7887 -3.2509 2.7497 H 0 0 0 0 0 0 4.6060 0.6905 2.7845 H 0 0 0 0 0 0 6.8165 1.7375 2.8805 H 0 0 0 0 0 0 5.1770 -0.2730 -1.3526 H 0 0 0 0 0 0 6.3497 0.7615 -3.1011 H 0 0 0 0 0 0 8.0286 0.4052 -3.4877 H 0 0 0 0 0 0 7.0702 -0.7996 -2.6360 H 0 0 0 0 0 0 10.0650 2.9139 1.7647 H 0 0 0 0 0 0 8.4378 3.3348 2.2844 H 0 0 0 0 0 0 9.1615 1.7778 2.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00235359 > -35.9354 > 0.000116358 > 1 > ZINC00235359-523 $$$$ ZINC00235823 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.9150 -0.2435 -1.3936 C 0 0 0 0 0 0 2.1563 1.1364 -1.5325 C 0 0 0 0 0 0 1.9389 2.0014 -0.4468 C 0 0 0 0 0 0 1.4796 1.4825 0.7780 C 0 0 0 0 0 0 1.2382 0.1012 0.9146 C 0 0 0 0 0 0 1.4512 -0.7847 -0.1711 C 0 0 0 0 0 0 1.2087 -2.3050 -0.0724 C 0 0 0 0 0 0 0.6530 -2.7746 1.2952 C 0 0 0 0 0 0 1.8464 -2.9323 2.2522 C 0 0 0 0 0 0 3.0944 -2.9372 1.3637 C 0 0 0 0 0 0 2.5666 -3.0413 -0.0695 C 0 0 0 0 0 0 0.2643 -2.7400 -1.2055 C 0 0 0 0 0 0 0.7250 -3.4509 -2.3407 C 0 0 0 0 0 0 -0.1667 -3.8249 -3.3652 C 0 0 0 0 0 0 -1.5301 -3.4867 -3.2720 C 0 0 0 0 0 0 -1.9974 -2.7698 -2.1569 C 0 0 0 0 0 0 -1.1053 -2.3961 -1.1338 C 0 0 0 0 0 0 -2.4019 -3.8438 -4.2572 O 0 0 0 0 0 0 2.1762 3.3362 -0.5895 O 0 0 0 0 0 0 2.0852 -0.8907 -2.2411 H 0 0 0 0 0 0 2.5072 1.5313 -2.4747 H 0 0 0 0 0 0 1.3093 2.1333 1.6225 H 0 0 0 0 0 0 0.8930 -0.2542 1.8717 H 0 0 0 0 0 0 -0.1586 -2.1637 1.6895 H 0 0 0 0 0 0 0.2270 -3.7711 1.1639 H 0 0 0 0 0 0 1.7608 -3.8561 2.8258 H 0 0 0 0 0 0 1.8943 -2.1109 2.9677 H 0 0 0 0 0 0 3.7811 -3.7474 1.6111 H 0 0 0 0 0 0 3.6369 -1.9983 1.4861 H 0 0 0 0 0 0 2.4112 -4.1020 -0.2728 H 0 0 0 0 0 0 3.2709 -2.6692 -0.8142 H 0 0 0 0 0 0 1.7662 -3.7124 -2.4488 H 0 0 0 0 0 0 0.2091 -4.3680 -4.2195 H 0 0 0 0 0 0 -3.0414 -2.5009 -2.0880 H 0 0 0 0 0 0 -1.4787 -1.8325 -0.2918 H 0 0 0 0 0 0 -1.9957 -4.3058 -4.9734 H 0 0 0 0 0 0 1.9858 3.8393 0.1863 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 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 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 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00235823 > 24.271 > 0.000112029 > 1 > ZINC00235823-524 $$$$ ZINC00236108 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2116 0.5160 3.4059 C 0 0 0 0 0 0 1.3579 0.4175 4.8034 C 0 0 0 0 0 0 2.5420 -0.1078 5.3530 C 0 0 0 0 0 0 3.5809 -0.5342 4.5050 C 0 0 0 0 0 0 3.4374 -0.4379 3.1068 C 0 0 0 0 0 0 2.2501 0.0864 2.5504 C 0 0 0 0 0 0 2.0886 0.1989 1.0389 C 0 0 1 0 0 0 2.9650 -0.2628 0.5826 H 0 0 0 0 0 0 0.8956 -0.5659 0.4785 C 0 0 0 0 0 0 0.0555 -0.0005 -0.4144 C 0 0 0 0 0 0 -1.1040 -0.7259 -1.0712 C 0 0 0 0 0 0 -0.9494 -2.2518 -0.9772 C 0 0 0 0 0 0 -0.5729 -2.6685 0.4508 C 0 0 0 0 0 0 0.7529 -2.0266 0.9029 C 0 0 0 0 0 0 0.1890 1.2951 -0.8527 O 0 0 0 0 0 0 1.1861 2.0944 -0.3496 C 0 0 0 0 0 0 2.0908 1.6375 0.5460 C 0 0 0 0 0 0 3.1209 2.4823 1.0619 C 0 0 0 0 0 0 3.9571 3.1898 1.4399 N 0 0 0 0 0 0 1.1282 3.3760 -0.8632 N 0 0 0 0 0 0 2.6808 -0.2039 6.6958 F 0 0 0 0 0 0 0.2980 0.9199 2.9930 H 0 0 0 0 0 0 0.5642 0.7442 5.4587 H 0 0 0 0 0 0 4.4884 -0.9337 4.9329 H 0 0 0 0 0 0 4.2455 -0.7672 2.4697 H 0 0 0 0 0 0 -2.0214 -0.4118 -0.5725 H 0 0 0 0 0 0 -1.1875 -0.4160 -2.1134 H 0 0 0 0 0 0 -0.1764 -2.5874 -1.6702 H 0 0 0 0 0 0 -1.8747 -2.7403 -1.2849 H 0 0 0 0 0 0 -0.5043 -3.7546 0.5248 H 0 0 0 0 0 0 -1.3707 -2.3670 1.1314 H 0 0 0 0 0 0 1.5920 -2.5771 0.4764 H 0 0 0 0 0 0 0.8396 -2.1178 1.9859 H 0 0 0 0 0 0 0.4090 3.6394 -1.5231 H 0 0 0 0 0 0 1.7702 4.1128 -0.5990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00236108 > 7_S_17_9_6_8 > 32.498 > 7.77141e-05 > 1 > 7_S_17_9_6_8 > 7_S_17_9_6_8 > ZINC00236108-525 $$$$ ZINC00236112 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4009 2.8490 2.5579 C 0 0 0 0 0 0 2.1261 2.8158 3.7650 C 0 0 0 0 0 0 3.3512 2.1269 3.8326 C 0 0 0 0 0 0 3.8514 1.4701 2.6930 C 0 0 0 0 0 0 3.1288 1.5022 1.4839 C 0 0 0 0 0 0 1.8998 2.1938 1.4104 C 0 0 0 0 0 0 1.1091 2.2303 0.1077 C 0 0 2 0 0 0 1.6938 1.6927 -0.6396 H 0 0 0 0 0 0 0.9181 3.6276 -0.4667 C 0 0 0 0 0 0 -0.2802 4.0392 -0.9322 C 0 0 0 0 0 0 -0.5426 5.4184 -1.5083 C 0 0 0 0 0 0 0.5607 6.4187 -1.1276 C 0 0 0 0 0 0 1.9495 5.8020 -1.3440 C 0 0 0 0 0 0 2.1452 4.5354 -0.4892 C 0 0 0 0 0 0 -1.4075 3.2540 -0.8938 O 0 0 0 0 0 0 -1.3617 2.0091 -0.3147 C 0 0 0 0 0 0 -0.2170 1.4899 0.1848 C 0 0 0 0 0 0 -0.1869 0.1966 0.7911 C 0 0 0 0 0 0 -0.1977 -0.8652 1.2548 N 0 0 0 0 0 0 -2.6011 1.3979 -0.3076 N 0 0 0 0 0 0 4.0483 2.0973 4.9922 F 0 0 0 0 0 0 0.4618 3.3824 2.5151 H 0 0 0 0 0 0 1.7465 3.3174 4.6427 H 0 0 0 0 0 0 4.7909 0.9410 2.7519 H 0 0 0 0 0 0 3.5258 0.9912 0.6186 H 0 0 0 0 0 0 -0.6002 5.3220 -2.5929 H 0 0 0 0 0 0 -1.5149 5.7781 -1.1701 H 0 0 0 0 0 0 0.4541 7.3327 -1.7130 H 0 0 0 0 0 0 0.4508 6.7068 -0.0810 H 0 0 0 0 0 0 2.0683 5.5508 -2.3991 H 0 0 0 0 0 0 2.7289 6.5296 -1.1138 H 0 0 0 0 0 0 2.3721 4.8227 0.5381 H 0 0 0 0 0 0 3.0065 3.9752 -0.8547 H 0 0 0 0 0 0 -2.7698 0.4825 0.0905 H 0 0 0 0 0 0 -3.4118 1.8622 -0.6941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00236112 > 7_R_17_9_6_8 > 32.3098 > 7.01961e-05 > 1 > 7_R_17_9_6_8 > 7_R_17_9_6_8 > ZINC00236112-526 $$$$ ZINC00236871 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.9202 -2.7990 0.1274 C 0 0 0 0 0 0 -4.5578 -3.3177 0.0251 N 0 0 0 0 0 0 -4.4759 -4.7730 -0.0760 C 0 0 0 0 0 0 -3.4627 -2.5134 0.0252 C 0 0 0 0 0 0 -3.5826 -1.1195 -0.1860 C 0 0 0 0 0 0 -2.4464 -0.2868 -0.1860 C 0 0 0 0 0 0 -1.1598 -0.8244 0.0261 C 0 0 0 0 0 0 -1.0320 -2.2141 0.2385 C 0 0 0 0 0 0 -2.1691 -3.0462 0.2380 C 0 0 0 0 0 0 0.0170 0.0472 0.0132 C 0 0 0 0 0 0 1.2798 -0.4100 -0.1058 N 0 0 0 0 0 0 1.5130 -1.3818 -0.2120 H 0 0 0 0 0 0 2.1313 0.6773 -0.0827 C 0 0 0 0 0 0 3.5243 0.8359 -0.1650 C 0 0 0 0 0 0 4.0608 2.1396 -0.1055 C 0 0 0 0 0 0 3.2149 3.2701 0.0340 C 0 0 0 0 0 0 1.8138 3.0784 0.1136 C 0 0 0 0 0 0 1.2550 1.7885 0.0568 C 0 0 0 0 0 0 -0.0631 1.3772 0.1126 N 0 0 0 0 0 0 3.7835 4.6334 0.0956 N 0 3 0 0 0 0 3.0082 5.5765 0.2154 O 0 0 0 0 0 0 5.0020 4.7551 0.0239 O 0 5 0 0 0 0 -6.2423 -2.3819 -0.8276 H 0 0 0 0 0 0 -6.6334 -3.5727 0.4143 H 0 0 0 0 0 0 -5.9810 -2.0151 0.8837 H 0 0 0 0 0 0 -4.1809 -5.2057 0.8808 H 0 0 0 0 0 0 -5.4287 -5.2174 -0.3665 H 0 0 0 0 0 0 -3.7449 -5.0693 -0.8294 H 0 0 0 0 0 0 -4.5446 -0.6635 -0.3618 H 0 0 0 0 0 0 -2.5648 0.7743 -0.3527 H 0 0 0 0 0 0 -0.0650 -2.6564 0.4175 H 0 0 0 0 0 0 -2.0286 -4.1008 0.4179 H 0 0 0 0 0 0 4.1761 -0.0182 -0.2715 H 0 0 0 0 0 0 5.1320 2.2824 -0.1670 H 0 0 0 0 0 0 1.1562 3.9273 0.2194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00236871 > -3.2769 > 0.000138979 > 1 > ZINC00236871-527 $$$$ ZINC00236871 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.9410 -2.8290 -0.0270 C 0 0 0 0 0 0 -4.5720 -3.3382 0.0398 N 0 0 0 0 0 0 -4.4874 -4.7953 0.1270 C 0 0 0 0 0 0 -3.4809 -2.5327 0.0230 C 0 0 0 0 0 0 -3.5811 -1.1791 -0.3731 C 0 0 0 0 0 0 -2.4479 -0.3429 -0.3897 C 0 0 0 0 0 0 -1.1795 -0.8339 -0.0124 C 0 0 0 0 0 0 -1.0763 -2.1849 0.3827 C 0 0 0 0 0 0 -2.2091 -3.0215 0.4010 C 0 0 0 0 0 0 0.0048 0.0391 -0.0304 C 0 0 0 0 0 0 1.2713 -0.3581 -0.3235 N 0 0 0 0 0 0 1.5183 -1.3068 -0.5782 H 0 0 0 0 0 0 2.1179 0.7460 -0.2380 C 0 0 0 0 0 0 3.4876 0.8747 -0.4426 C 0 0 0 0 0 0 4.0341 2.1671 -0.2660 C 0 0 0 0 0 0 3.2391 3.2823 0.1001 C 0 0 0 0 0 0 1.8441 3.1225 0.3014 C 0 0 0 0 0 0 1.3124 1.8497 0.1254 C 0 0 0 0 0 0 3.8591 4.6141 0.2728 N 0 3 0 0 0 0 3.1259 5.5445 0.5881 O 0 0 0 0 0 0 5.0663 4.7142 0.0918 O 0 5 0 0 0 0 -6.1986 -2.5555 -1.0511 H 0 0 0 0 0 0 -6.6691 -3.5664 0.3145 H 0 0 0 0 0 0 -6.0632 -1.9496 0.6067 H 0 0 0 0 0 0 -4.2817 -5.1066 1.1520 H 0 0 0 0 0 0 -5.4131 -5.2786 -0.1891 H 0 0 0 0 0 0 -3.6957 -5.1808 -0.5169 H 0 0 0 0 0 0 -4.5292 -0.7657 -0.6843 H 0 0 0 0 0 0 -2.5706 0.6794 -0.7151 H 0 0 0 0 0 0 -0.1290 -2.5983 0.6955 H 0 0 0 0 0 0 -2.0870 -4.0446 0.7250 H 0 0 0 0 0 0 4.1236 0.0445 -0.7222 H 0 0 0 0 0 0 5.0980 2.3149 -0.4146 H 0 0 0 0 0 0 1.2435 3.9784 0.5804 H 0 0 0 0 0 0 0.0071 1.3707 0.2438 N 0 3 0 0 0 0 -0.8212 1.8913 0.5073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 35 36 1 0 0 0 M CHG 3 19 1 21 -1 35 1 M END > ZINC00236871 > 32.2934 > 0.000117145 > 1 > ZINC00236871-528 $$$$ ZINC00238014 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9230 3.1514 0.3848 C 0 0 0 0 0 0 -1.9881 4.0028 0.0265 C 0 0 0 0 0 0 -3.2245 3.4722 -0.4100 C 0 0 0 0 0 0 -3.3741 2.0678 -0.4740 C 0 0 0 0 0 0 -2.3110 1.2146 -0.1159 C 0 0 0 0 0 0 -1.0720 1.7464 0.3030 C 0 0 0 0 0 0 0.0439 0.8157 0.6941 C 0 0 0 0 0 0 -0.2255 -0.2552 1.2330 O 0 0 0 0 0 0 1.2645 1.2662 0.3495 N 0 0 0 0 0 0 2.5102 0.7378 0.4868 C 0 0 0 0 0 0 2.9377 -0.8078 0.9809 S 0 0 0 0 0 0 3.4006 1.6441 -0.0200 N 0 0 0 0 0 0 4.6318 1.2516 -0.7271 C 0 0 0 0 0 0 4.8672 2.1548 -1.9519 C 0 0 0 0 0 0 4.8430 3.6428 -1.5763 C 0 0 0 0 0 0 3.5632 3.9897 -0.8044 C 0 0 0 0 0 0 3.3901 3.0565 0.4045 C 0 0 0 0 0 0 -4.3386 4.3678 -0.7855 N 0 3 0 0 0 0 -5.3922 3.8591 -1.1540 O 0 0 0 0 0 0 -4.1546 5.5788 -0.7147 O 0 5 0 0 0 0 -0.0025 3.5942 0.7373 H 0 0 0 0 0 0 -1.8585 5.0740 0.0950 H 0 0 0 0 0 0 -4.3127 1.6385 -0.7956 H 0 0 0 0 0 0 -2.4483 0.1420 -0.1628 H 0 0 0 0 0 0 1.2567 2.1633 -0.1012 H 0 0 0 0 0 0 5.4733 1.3194 -0.0361 H 0 0 0 0 0 0 4.5926 0.2165 -1.0698 H 0 0 0 0 0 0 4.0984 1.9559 -2.6999 H 0 0 0 0 0 0 5.8198 1.9036 -2.4200 H 0 0 0 0 0 0 4.9247 4.2596 -2.4723 H 0 0 0 0 0 0 5.7138 3.8751 -0.9614 H 0 0 0 0 0 0 2.7002 3.9072 -1.4664 H 0 0 0 0 0 0 3.6015 5.0284 -0.4731 H 0 0 0 0 0 0 2.4977 3.3312 0.9675 H 0 0 0 0 0 0 4.2226 3.2023 1.0949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00238014 > 31.6991 > 6.82126e-05 > 1 > ZINC00238014-529 $$$$ ZINC00238473 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2655 -0.7023 -0.0485 C 0 0 0 0 0 0 2.4755 0.0116 0.0335 C 0 0 0 0 0 0 2.4780 1.4176 0.1212 C 0 0 0 0 0 0 1.2443 2.1197 0.1077 C 0 0 0 0 0 0 0.0372 1.4000 0.0046 C 0 0 0 0 0 0 0.0387 -0.0086 -0.0681 C 0 0 0 0 0 0 -1.2746 -0.7720 -0.1592 C 0 0 0 0 0 0 -1.7394 -1.0837 -1.5929 C 0 0 0 0 0 0 -1.0414 -0.7455 -2.5529 O 0 0 0 0 0 0 -3.0470 -1.8025 -1.7605 C 0 0 0 0 0 0 -3.7997 -2.1944 -0.6231 C 0 0 0 0 0 0 -5.0273 -2.8698 -0.7604 C 0 0 0 0 0 0 -5.5293 -3.1687 -2.0370 C 0 0 0 0 0 0 -4.7981 -2.7899 -3.1779 C 0 0 0 0 0 0 -3.5678 -2.1135 -3.0501 C 0 0 0 0 0 0 -2.9182 -1.7805 -4.2070 O 0 0 0 0 0 0 -6.7200 -3.8234 -2.1550 O 0 0 0 0 0 0 1.1613 3.4894 0.1295 O 0 0 0 0 0 0 1.7270 4.1203 1.2655 C 0 0 0 0 0 0 3.2481 4.2231 1.1480 C 0 0 0 0 0 0 3.9346 2.8640 1.2879 C 0 0 0 0 0 0 3.6975 2.0462 0.1552 O 0 0 0 0 0 0 1.2883 -1.7805 -0.1148 H 0 0 0 0 0 0 3.4148 -0.5210 0.0246 H 0 0 0 0 0 0 -0.8942 1.9458 -0.0255 H 0 0 0 0 0 0 -1.1704 -1.7097 0.3862 H 0 0 0 0 0 0 -2.0494 -0.1916 0.3413 H 0 0 0 0 0 0 -3.4598 -1.9907 0.3804 H 0 0 0 0 0 0 -5.5878 -3.1608 0.1168 H 0 0 0 0 0 0 -5.1713 -3.0134 -4.1666 H 0 0 0 0 0 0 -2.0937 -1.3300 -4.0400 H 0 0 0 0 0 0 -6.9788 -3.9802 -3.0504 H 0 0 0 0 0 0 1.4343 3.6059 2.1827 H 0 0 0 0 0 0 1.3029 5.1228 1.3262 H 0 0 0 0 0 0 3.6144 4.8807 1.9364 H 0 0 0 0 0 0 3.5236 4.6903 0.2020 H 0 0 0 0 0 0 3.6280 2.3575 2.2050 H 0 0 0 0 0 0 5.0121 3.0117 1.3633 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 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 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00238473 > 44.0412 > 0.000119034 > 1 > ZINC00238473-530 $$$$ ZINC00238763 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 7.3429 8.6577 0.8859 C 0 0 0 0 0 0 6.2902 7.5556 1.0164 C 0 0 0 0 0 0 5.0804 8.0229 0.4381 O 0 0 0 0 0 0 3.9909 7.1795 0.4331 C 0 0 0 0 0 0 2.8128 7.6644 -0.1678 C 0 0 0 0 0 0 1.6496 6.8729 -0.2203 C 0 0 0 0 0 0 1.6484 5.5741 0.3260 C 0 0 0 0 0 0 2.8218 5.0852 0.9378 C 0 0 0 0 0 0 3.9855 5.8766 0.9893 C 0 0 0 0 0 0 0.5146 4.8484 0.2825 N 0 0 0 0 0 0 0.1837 3.5647 0.0270 C 0 0 0 0 0 0 -1.1801 3.1461 -0.0190 C 0 0 0 0 0 0 -1.4326 1.7908 -0.3835 C 0 0 0 0 0 0 -0.3417 0.9264 -0.6008 C 0 0 0 0 0 0 0.9598 1.4353 -0.4810 C 0 0 0 0 0 0 1.2143 2.7183 -0.1817 N 0 0 0 0 0 0 2.1669 0.5546 -0.7130 C 0 0 0 0 0 0 -2.8328 1.2266 -0.5819 C 0 0 0 0 0 0 -2.3036 4.1191 0.2572 C 0 0 0 0 0 0 -2.3067 5.2536 -0.2094 O 0 0 0 0 0 0 -3.2498 3.7300 1.1045 N 0 0 0 0 0 0 8.2932 8.3439 1.3177 H 0 0 0 0 0 0 7.5156 8.9088 -0.1608 H 0 0 0 0 0 0 7.0229 9.5645 1.3995 H 0 0 0 0 0 0 6.1405 7.3143 2.0699 H 0 0 0 0 0 0 6.6352 6.6562 0.5037 H 0 0 0 0 0 0 2.8037 8.6561 -0.5947 H 0 0 0 0 0 0 0.7620 7.2709 -0.6900 H 0 0 0 0 0 0 2.8332 4.0946 1.3682 H 0 0 0 0 0 0 4.8589 5.4569 1.4623 H 0 0 0 0 0 0 -0.3123 5.4252 0.1725 H 0 0 0 0 0 0 -0.4943 -0.1082 -0.8714 H 0 0 0 0 0 0 2.4161 0.5370 -1.7737 H 0 0 0 0 0 0 3.0310 0.9302 -0.1640 H 0 0 0 0 0 0 1.9718 -0.4653 -0.3830 H 0 0 0 0 0 0 -3.2985 1.0025 0.3771 H 0 0 0 0 0 0 -3.4658 1.9261 -1.1290 H 0 0 0 0 0 0 -2.8031 0.3031 -1.1607 H 0 0 0 0 0 0 -3.1798 2.8364 1.5608 H 0 0 0 0 0 0 -3.9782 4.3880 1.3317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00238763 > -34.8809 > 0.000119111 > 1 > ZINC00238763-531 $$$$ ZINC00238764 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6450 1.1417 -0.4559 C 0 0 0 0 0 0 -1.2833 1.8057 -0.3046 C 0 0 0 0 0 0 -0.1402 1.0128 -0.5273 C 0 0 0 0 0 0 1.1256 1.6122 -0.4516 C 0 0 0 0 0 0 1.2972 2.9174 -0.1913 N 0 0 0 0 0 0 0.2157 3.6951 0.0238 C 0 0 0 0 0 0 -1.1167 3.1841 0.0211 C 0 0 0 0 0 0 -2.2973 4.0859 0.3014 C 0 0 0 0 0 0 -2.3826 5.2089 -0.1852 O 0 0 0 0 0 0 -3.2000 3.6527 1.1743 N 0 0 0 0 0 0 0.4658 5.0038 0.2409 N 0 0 0 0 0 0 1.5542 5.7991 0.2265 C 0 0 0 0 0 0 1.4601 7.0731 -0.3729 C 0 0 0 0 0 0 2.5731 7.9367 -0.3885 C 0 0 0 0 0 0 3.7867 7.5334 0.2014 C 0 0 0 0 0 0 3.8858 6.2672 0.8088 C 0 0 0 0 0 0 2.7722 5.4055 0.8249 C 0 0 0 0 0 0 5.3713 5.7766 1.5368 Cl 0 0 0 0 0 0 2.3855 0.8104 -0.6892 C 0 0 0 0 0 0 -3.0717 0.9088 0.5190 H 0 0 0 0 0 0 -3.3376 1.7822 -1.0029 H 0 0 0 0 0 0 -2.5642 0.2087 -1.0144 H 0 0 0 0 0 0 -0.2269 -0.0367 -0.7682 H 0 0 0 0 0 0 -3.0636 2.7742 1.6450 H 0 0 0 0 0 0 -3.9666 4.2651 1.4035 H 0 0 0 0 0 0 -0.4029 5.5179 0.1380 H 0 0 0 0 0 0 0.5358 7.3939 -0.8324 H 0 0 0 0 0 0 2.4955 8.9078 -0.8547 H 0 0 0 0 0 0 4.6424 8.1926 0.1902 H 0 0 0 0 0 0 2.8578 4.4367 1.2947 H 0 0 0 0 0 0 2.6110 0.7782 -1.7548 H 0 0 0 0 0 0 3.2340 1.2606 -0.1727 H 0 0 0 0 0 0 2.2696 -0.2103 -0.3257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00238764 > -29.2904 > 5.78916e-05 > 1 > ZINC00238764-532 $$$$ ZINC00239709 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.8595 5.5702 -1.2902 C 0 0 0 0 0 0 3.3939 5.6248 -0.8769 C 0 0 0 0 0 0 2.7333 6.8720 -0.7664 C 0 0 0 0 0 0 1.3687 6.8870 -0.3961 C 0 0 0 0 0 0 0.6867 5.6872 -0.1319 C 0 0 0 0 0 0 1.3350 4.4374 -0.2131 C 0 0 0 0 0 0 2.7011 4.4189 -0.6074 C 0 0 0 0 0 0 3.3802 3.2362 -0.7369 O 0 0 0 0 0 0 0.5706 3.2153 0.0801 C 0 0 0 0 0 0 -0.5070 2.9384 0.8829 C 0 0 0 0 0 0 -0.8088 1.5641 0.6575 C 0 0 0 0 0 0 0.0325 1.0063 -0.2005 N 0 0 0 0 0 0 1.6699 1.8978 -1.1374 H 0 0 0 0 0 0 0.8617 2.0190 -0.5365 N 0 0 0 0 0 0 -1.2242 3.8225 1.8167 C 0 0 0 0 0 0 -0.5196 4.6365 2.7312 C 0 0 0 0 0 0 -1.2075 5.4796 3.6253 C 0 0 0 0 0 0 -2.6143 5.5139 3.6185 C 0 0 0 0 0 0 -3.3284 4.7016 2.7181 C 0 0 0 0 0 0 -2.6355 3.8603 1.8258 C 0 0 0 0 0 0 3.4573 8.0162 -1.0323 O 0 0 0 0 0 0 2.8067 9.2741 -0.9214 C 0 0 0 0 0 0 4.9851 4.9246 -2.1596 H 0 0 0 0 0 0 5.2598 6.5474 -1.5582 H 0 0 0 0 0 0 5.4665 5.1813 -0.4726 H 0 0 0 0 0 0 0.8131 7.8077 -0.3075 H 0 0 0 0 0 0 -0.3582 5.7333 0.1358 H 0 0 0 0 0 0 4.3064 3.3682 -0.8711 H 0 0 0 0 0 0 -1.5865 0.9594 1.1012 H 0 0 0 0 0 0 0.5606 4.6126 2.7493 H 0 0 0 0 0 0 -0.6544 6.0964 4.3185 H 0 0 0 0 0 0 -3.1444 6.1582 4.3050 H 0 0 0 0 0 0 -4.4086 4.7220 2.7112 H 0 0 0 0 0 0 -3.1952 3.2436 1.1373 H 0 0 0 0 0 0 3.5161 10.0671 -1.1573 H 0 0 0 0 0 0 1.9758 9.3569 -1.6233 H 0 0 0 0 0 0 2.4444 9.4482 0.0927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00239709 > 22.1114 > 6.58767e-05 > 1 > ZINC00239709-533 $$$$ ZINC00241870 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.7423 -2.9154 -4.7195 C 0 0 0 0 0 0 7.1915 -2.6026 -3.3338 C 0 0 0 0 0 0 7.9215 -2.9846 -2.1867 C 0 0 0 0 0 0 7.4167 -2.7065 -0.9078 C 0 0 0 0 0 0 6.1879 -2.0405 -0.7603 C 0 0 0 0 0 0 5.4371 -1.6322 -1.8912 C 0 0 0 0 0 0 5.9566 -1.9199 -3.1881 C 0 0 0 0 0 0 5.2885 -1.5444 -4.3236 O 0 0 0 0 0 0 4.1298 -0.9146 -1.7044 C 0 0 0 0 0 0 3.4364 -0.5385 -2.6539 O 0 0 0 0 0 0 3.6574 -0.6523 -0.2632 C 0 0 0 0 0 0 2.3317 0.0867 -0.1541 C 0 0 0 0 0 0 1.1178 -0.6321 -0.1207 C 0 0 0 0 0 0 -0.1069 0.0532 -0.0050 C 0 0 0 0 0 0 -0.1301 1.4578 0.0835 C 0 0 0 0 0 0 1.0876 2.1857 0.0311 C 0 0 0 0 0 0 2.3103 1.4956 -0.0730 C 0 0 0 0 0 0 1.1026 3.5606 0.0893 O 0 0 0 0 0 0 -0.1563 4.1710 -0.1711 C 0 0 0 0 0 0 -1.2499 3.4529 0.6350 C 0 0 0 0 0 0 -1.3421 2.0974 0.2112 O 0 0 0 0 0 0 9.1243 -3.6194 -2.2918 O 0 0 0 0 0 0 8.4550 -2.1470 -5.0185 H 0 0 0 0 0 0 8.2401 -3.8841 -4.7394 H 0 0 0 0 0 0 6.9559 -2.9564 -5.4729 H 0 0 0 0 0 0 7.9795 -3.0045 -0.0344 H 0 0 0 0 0 0 5.8493 -1.8529 0.2467 H 0 0 0 0 0 0 4.4714 -1.0933 -4.1253 H 0 0 0 0 0 0 4.4213 -0.0736 0.2557 H 0 0 0 0 0 0 3.5674 -1.6068 0.2551 H 0 0 0 0 0 0 1.1172 -1.7106 -0.1863 H 0 0 0 0 0 0 -1.0348 -0.4985 0.0225 H 0 0 0 0 0 0 3.2304 2.0603 -0.1043 H 0 0 0 0 0 0 -0.1040 5.2225 0.1110 H 0 0 0 0 0 0 -0.3732 4.1326 -1.2397 H 0 0 0 0 0 0 -1.0334 3.4930 1.7036 H 0 0 0 0 0 0 -2.2146 3.9367 0.4820 H 0 0 0 0 0 0 9.4061 -3.7208 -3.1873 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 7 1 0 0 0 6 9 1 0 0 0 7 8 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 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 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 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00241870 > 34.3951 > 0.000114509 > 1 > ZINC00241870-534 $$$$ ZINC00243533 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4791 2.6667 -2.2027 C 0 0 0 0 0 0 0.8000 1.6657 -1.1118 C 0 0 0 0 0 0 -0.0756 1.5101 -0.0177 C 0 0 0 0 0 0 0.2124 0.5721 0.9948 C 0 0 0 0 0 0 1.3862 -0.2046 0.9095 C 0 0 0 0 0 0 2.2802 -0.0439 -0.1698 C 0 0 0 0 0 0 1.9742 0.8885 -1.1873 C 0 0 0 0 0 0 3.4352 -0.8319 -0.2178 N 0 0 0 0 0 0 4.5571 -0.2344 -0.1420 C 0 0 0 0 0 0 5.8898 -0.8891 -0.2018 C 0 0 0 0 0 0 7.0239 -0.0832 0.0392 C 0 0 0 0 0 0 8.3184 -0.6300 0.0042 C 0 0 0 0 0 0 8.4982 -1.9955 -0.2748 C 0 0 0 0 0 0 7.3813 -2.8291 -0.5245 C 0 0 0 0 0 0 6.0816 -2.2705 -0.4881 C 0 0 0 0 0 0 5.0209 -3.0978 -0.7427 O 0 0 0 0 0 0 7.4845 -4.1759 -0.8079 O 0 0 0 0 0 0 8.7741 -4.7667 -0.8432 C 0 0 0 0 0 0 1.6865 -1.1248 1.8678 O 0 0 0 0 0 0 -0.7355 0.3951 2.1651 C 0 0 0 0 0 0 0.8898 3.6442 -1.9495 H 0 0 0 0 0 0 0.9008 2.3525 -3.1580 H 0 0 0 0 0 0 -0.5989 2.7695 -2.3306 H 0 0 0 0 0 0 -0.9745 2.1066 0.0416 H 0 0 0 0 0 0 2.6386 1.0046 -2.0310 H 0 0 0 0 0 0 4.5818 0.8530 -0.0157 H 0 0 0 0 0 0 6.9089 0.9690 0.2587 H 0 0 0 0 0 0 9.1771 -0.0015 0.1931 H 0 0 0 0 0 0 9.5057 -2.3809 -0.2930 H 0 0 0 0 0 0 4.1975 -2.6236 -0.7157 H 0 0 0 0 0 0 9.3975 -4.3177 -1.6174 H 0 0 0 0 0 0 9.2766 -4.6855 0.1214 H 0 0 0 0 0 0 8.6755 -5.8273 -1.0744 H 0 0 0 0 0 0 2.4618 -1.5881 1.5828 H 0 0 0 0 0 0 -1.1060 -0.6299 2.1931 H 0 0 0 0 0 0 -0.2140 0.5930 3.1018 H 0 0 0 0 0 0 -1.5902 1.0678 2.0986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00243533 > 5.72391 > 0.000103427 > 1 > ZINC00243533-535 $$$$ ZINC00244673 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.8289 5.5628 4.6826 C 0 0 0 0 0 0 2.7320 6.1667 3.8305 C 0 0 0 0 0 0 2.6072 7.5655 3.7196 C 0 0 0 0 0 0 1.5878 8.1230 2.9230 C 0 0 0 0 0 0 0.6836 7.2959 2.2205 C 0 0 0 0 0 0 0.8065 5.8930 2.3553 C 0 0 0 0 0 0 1.8254 5.3316 3.1489 C 0 0 0 0 0 0 -0.3822 7.9345 1.4021 C 0 0 0 0 0 0 -0.9297 7.5542 0.3128 N 0 0 0 0 0 0 -0.4793 6.4518 -0.4162 C 0 0 0 0 0 0 -1.3927 5.4261 -0.7276 C 0 0 0 0 0 0 -0.9816 4.3047 -1.4727 C 0 0 0 0 0 0 0.3509 4.1915 -1.9219 C 0 0 0 0 0 0 1.2613 5.2372 -1.6383 C 0 0 0 0 0 0 0.8466 6.3596 -0.8966 C 0 0 0 0 0 0 0.6888 3.0388 -2.6820 N 0 0 0 0 0 0 1.8993 2.5056 -2.9201 C 0 0 0 0 0 0 2.9588 2.9379 -2.4752 O 0 0 0 0 0 0 1.9137 1.2583 -3.7932 C 0 0 0 0 0 0 3.4636 5.3813 5.6936 H 0 0 0 0 0 0 4.1675 4.6147 4.2636 H 0 0 0 0 0 0 4.6899 6.2292 4.7419 H 0 0 0 0 0 0 3.2929 8.2168 4.2425 H 0 0 0 0 0 0 1.5095 9.1981 2.8467 H 0 0 0 0 0 0 0.1163 5.2341 1.8492 H 0 0 0 0 0 0 1.9056 4.2569 3.2299 H 0 0 0 0 0 0 -0.7378 8.8794 1.8213 H 0 0 0 0 0 0 -2.4159 5.4980 -0.3889 H 0 0 0 0 0 0 -1.7031 3.5311 -1.6892 H 0 0 0 0 0 0 2.2822 5.2060 -1.9881 H 0 0 0 0 0 0 1.5569 7.1478 -0.6951 H 0 0 0 0 0 0 -0.0905 2.5240 -3.0575 H 0 0 0 0 0 0 2.9383 0.9217 -3.9551 H 0 0 0 0 0 0 1.3628 0.4490 -3.3144 H 0 0 0 0 0 0 1.4676 1.4651 -4.7659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00244673 > 8.29419 > 0.000156821 > 1 > ZINC00244673-536 $$$$ ZINC00245783 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1188 -2.8315 -0.2004 C 0 0 0 0 0 0 3.7397 -1.1276 -0.2562 S 0 0 0 0 0 0 2.3285 -0.0562 -0.1405 C 0 0 0 0 0 0 2.4363 1.3511 -0.1398 C 0 0 0 0 0 0 1.2433 2.1101 -0.0442 C 0 0 0 0 0 0 0.0092 1.4147 0.0385 C 0 0 0 0 0 0 0.0273 0.0011 0.0372 C 0 0 0 0 0 0 1.1582 -0.7161 -0.0544 N 0 0 0 0 0 0 -1.2458 -0.8262 0.1161 C 0 0 0 0 0 0 -2.4591 -0.0284 0.6099 C 0 0 0 0 0 0 -2.5559 1.3203 -0.1080 C 0 0 0 0 0 0 -1.3105 2.1809 0.1486 C 0 0 0 0 0 0 1.2642 3.5869 -0.0235 C 0 0 0 0 0 0 1.4085 4.3223 -1.2199 C 0 0 0 0 0 0 1.4247 5.7308 -1.2018 C 0 0 0 0 0 0 1.2913 6.4181 0.0201 C 0 0 0 0 0 0 1.1443 5.6955 1.2179 C 0 0 0 0 0 0 1.1327 4.2875 1.1945 C 0 0 0 0 0 0 1.3026 7.7802 0.0544 O 0 0 0 0 0 0 3.7379 2.0069 -0.2280 C 0 0 0 0 0 0 4.7669 2.5329 -0.2992 N 0 0 0 0 0 0 3.9457 -3.5378 -0.2658 H 0 0 0 0 0 0 2.5821 -3.0083 0.7318 H 0 0 0 0 0 0 2.4380 -3.0138 -1.0320 H 0 0 0 0 0 0 -1.4455 -1.2180 -0.8818 H 0 0 0 0 0 0 -1.0814 -1.6899 0.7618 H 0 0 0 0 0 0 -3.3712 -0.6089 0.4708 H 0 0 0 0 0 0 -2.3613 0.1476 1.6819 H 0 0 0 0 0 0 -2.6592 1.1437 -1.1798 H 0 0 0 0 0 0 -3.4525 1.8596 0.2008 H 0 0 0 0 0 0 -1.3660 2.6018 1.1535 H 0 0 0 0 0 0 -1.3154 3.0253 -0.5422 H 0 0 0 0 0 0 1.5117 3.7986 -2.1592 H 0 0 0 0 0 0 1.5403 6.2706 -2.1300 H 0 0 0 0 0 0 1.0444 6.2222 2.1560 H 0 0 0 0 0 0 1.0225 3.7389 2.1185 H 0 0 0 0 0 0 1.4721 8.1826 -0.7831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 3 0 0 0 M END > ZINC00245783 > -21.7361 > 9.22416e-05 > 1 > ZINC00245783-537 $$$$ ZINC00245828 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.0445 1.8447 -0.7509 C 0 0 0 0 0 0 0.8996 3.2461 -0.7593 C 0 0 0 0 0 0 -0.1877 3.8542 -0.0867 C 0 0 0 0 0 0 -1.1396 3.0400 0.5646 C 0 0 0 0 0 0 -0.9934 1.6395 0.5711 C 0 0 0 0 0 0 0.1008 1.0429 -0.0814 C 0 0 0 0 0 0 -1.9081 0.8537 1.2054 O 0 0 0 0 0 0 -0.3701 5.3439 -0.0900 C 0 0 0 0 0 0 -1.4951 5.8418 -0.0682 O 0 0 0 0 0 0 0.7662 6.0532 -0.0406 N 0 0 0 0 0 0 0.8304 7.4071 -0.0569 N 0 0 0 0 0 0 1.9758 7.9953 0.0118 C 0 0 0 0 0 0 3.2927 7.2462 0.1346 C 0 0 0 0 0 0 3.7774 6.6284 -1.1989 C 0 0 0 0 0 0 4.2183 7.6165 -2.3009 C 0 0 0 0 0 0 3.0697 8.4393 -2.9211 C 0 0 0 0 0 0 2.9636 9.8964 -2.4265 C 0 0 0 0 0 0 3.0777 10.1301 -0.9054 C 0 0 0 0 0 0 1.9746 9.5048 -0.0238 C 0 0 0 0 0 0 1.8739 1.3806 -1.2644 H 0 0 0 0 0 0 1.6207 3.8431 -1.2985 H 0 0 0 0 0 0 -1.9804 3.5061 1.0592 H 0 0 0 0 0 0 0.2091 -0.0321 -0.0767 H 0 0 0 0 0 0 -2.6327 1.3398 1.5679 H 0 0 0 0 0 0 1.6482 5.5699 -0.0016 H 0 0 0 0 0 0 4.0614 7.8961 0.5515 H 0 0 0 0 0 0 3.1907 6.4519 0.8748 H 0 0 0 0 0 0 3.0194 5.9587 -1.6057 H 0 0 0 0 0 0 4.6311 5.9884 -0.9724 H 0 0 0 0 0 0 4.6655 7.0236 -3.1002 H 0 0 0 0 0 0 5.0229 8.2630 -1.9496 H 0 0 0 0 0 0 2.1175 7.9239 -2.7883 H 0 0 0 0 0 0 3.2114 8.4732 -4.0024 H 0 0 0 0 0 0 2.0274 10.3238 -2.7885 H 0 0 0 0 0 0 3.7520 10.4753 -2.9097 H 0 0 0 0 0 0 3.0411 11.2083 -0.7448 H 0 0 0 0 0 0 4.0669 9.8428 -0.5522 H 0 0 0 0 0 0 0.9993 9.8755 -0.3446 H 0 0 0 0 0 0 2.1055 9.8676 0.9959 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 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 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 19 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 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00245828 > 16.4257 > 6.58111e-05 > 1 > ZINC00245828-538 $$$$ ZINC00246384 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1608 1.5640 -0.2142 C 0 0 0 0 0 0 -0.0681 0.0374 -0.0524 C 0 0 0 0 0 0 -1.4725 -0.5852 -0.0550 C 0 0 0 0 0 0 0.7072 -0.3744 1.2156 C 0 0 0 0 0 0 2.1994 -0.0039 1.1886 C 0 0 0 0 0 0 2.9341 -0.5266 2.4079 C 0 0 0 0 0 0 2.9896 0.2432 3.5860 C 0 0 0 0 0 0 3.6690 -0.2417 4.7201 C 0 0 0 0 0 0 4.3073 -1.5067 4.6952 C 0 0 0 0 0 0 4.2380 -2.2723 3.5074 C 0 0 0 0 0 0 3.5596 -1.7878 2.3732 C 0 0 0 0 0 0 5.0446 -2.0652 5.9246 C 0 0 1 0 0 0 6.5471 -2.1860 5.6508 C 0 0 0 0 0 0 7.0690 -2.9675 4.8582 O 0 0 0 0 0 0 7.1857 -1.3335 6.4396 N 0 0 0 0 0 0 6.3611 -0.6830 7.2522 C 0 0 0 0 0 0 6.6830 0.1573 8.0825 O 0 0 0 0 0 0 5.1207 -1.1223 7.0311 N 0 0 0 0 0 0 4.4431 -3.4001 6.4049 C 0 0 0 0 0 0 0.8224 2.0198 -0.3288 H 0 0 0 0 0 0 -0.7385 1.8298 -1.1001 H 0 0 0 0 0 0 -0.6452 2.0268 0.6463 H 0 0 0 0 0 0 0.4629 -0.3606 -0.9188 H 0 0 0 0 0 0 -2.0144 -0.3346 -0.9675 H 0 0 0 0 0 0 -1.4232 -1.6731 0.0043 H 0 0 0 0 0 0 -2.0654 -0.2337 0.7902 H 0 0 0 0 0 0 0.2365 0.0606 2.0984 H 0 0 0 0 0 0 0.6303 -1.4559 1.3383 H 0 0 0 0 0 0 2.6700 -0.4053 0.2902 H 0 0 0 0 0 0 2.3270 1.0777 1.1436 H 0 0 0 0 0 0 2.5086 1.2101 3.6240 H 0 0 0 0 0 0 3.6881 0.3796 5.6025 H 0 0 0 0 0 0 4.7172 -3.2398 3.4549 H 0 0 0 0 0 0 3.5224 -2.3896 1.4765 H 0 0 0 0 0 0 8.1826 -1.2073 6.4358 H 0 0 0 0 0 0 4.3149 -0.7752 7.5240 H 0 0 0 0 0 0 4.4916 -4.1628 5.6271 H 0 0 0 0 0 0 4.9766 -3.7928 7.2714 H 0 0 0 0 0 0 3.3960 -3.2813 6.6833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00246384 > 12_S_18_13_9_19 > -14.7912 > 8.80505e-05 > 1 > 12_S_18_13_9_19 > 12_S_18_13_9_19 > ZINC00246384-539 $$$$ ZINC00246386 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.2231 8.9123 -5.2287 C 0 0 0 0 0 0 -4.0263 8.0332 -5.6222 C 0 0 0 0 0 0 -2.9689 8.8709 -6.3608 C 0 0 0 0 0 0 -3.4494 7.3144 -4.3856 C 0 0 0 0 0 0 -2.4119 6.2287 -4.7162 C 0 0 0 0 0 0 -1.9595 5.4823 -3.4760 C 0 0 0 0 0 0 -2.6199 4.3047 -3.0750 C 0 0 0 0 0 0 -2.2015 3.6133 -1.9219 C 0 0 0 0 0 0 -1.1123 4.0874 -1.1492 C 0 0 0 0 0 0 -0.4623 5.2751 -1.5598 C 0 0 0 0 0 0 -0.8797 5.9663 -2.7127 C 0 0 0 0 0 0 -0.6440 3.3583 0.1221 C 0 0 2 0 0 0 0.7648 2.7860 -0.0654 C 0 0 0 0 0 0 1.7946 3.4464 -0.1865 O 0 0 0 0 0 0 0.6861 1.4633 -0.0366 N 0 0 0 0 0 0 -0.5497 1.0362 0.1955 C 0 0 0 0 0 0 -0.9041 -0.1331 0.2759 O 0 0 0 0 0 0 -1.3384 2.1005 0.3564 N 0 0 0 0 0 0 -0.7338 4.2551 1.3719 C 0 0 0 0 0 0 -4.9281 9.6976 -4.5318 H 0 0 0 0 0 0 -5.6648 9.3928 -6.1024 H 0 0 0 0 0 0 -6.0071 8.3232 -4.7517 H 0 0 0 0 0 0 -4.3967 7.2744 -6.3136 H 0 0 0 0 0 0 -3.4069 9.3928 -7.2123 H 0 0 0 0 0 0 -2.5272 9.6222 -5.7052 H 0 0 0 0 0 0 -2.1611 8.2518 -6.7503 H 0 0 0 0 0 0 -4.2683 6.8438 -3.8393 H 0 0 0 0 0 0 -3.0130 8.0428 -3.7006 H 0 0 0 0 0 0 -1.5364 6.6662 -5.1963 H 0 0 0 0 0 0 -2.8278 5.5158 -5.4293 H 0 0 0 0 0 0 -3.4527 3.9274 -3.6510 H 0 0 0 0 0 0 -2.7342 2.7149 -1.6494 H 0 0 0 0 0 0 0.3739 5.6614 -0.9940 H 0 0 0 0 0 0 -0.3664 6.8701 -3.0085 H 0 0 0 0 0 0 1.4752 0.8533 -0.1582 H 0 0 0 0 0 0 -2.3259 2.0346 0.5393 H 0 0 0 0 0 0 -0.1166 5.1480 1.2678 H 0 0 0 0 0 0 -1.7584 4.5829 1.5471 H 0 0 0 0 0 0 -0.3924 3.7331 2.2667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00246386 > 12_R_18_13_9_19 > -14.7873 > 9.94883e-05 > 1 > 12_R_18_13_9_19 > 12_R_18_13_9_19 > ZINC00246386-540 $$$$ ZINC00246653 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.7953 0.3885 -1.3415 C 0 0 0 0 0 0 1.4386 1.6514 -1.4842 O 0 0 0 0 0 0 1.6625 2.3196 -0.3043 C 0 0 0 0 0 0 2.5894 2.0546 0.5269 N 0 0 0 0 0 0 3.6081 1.0633 0.2415 C 0 0 0 0 0 0 3.4845 -0.1017 1.2422 C 0 0 0 0 0 0 4.6073 -1.1325 1.0402 C 0 0 0 0 0 0 5.9925 -0.4731 1.1439 C 0 0 0 0 0 0 6.1230 0.7046 0.1640 C 0 0 0 0 0 0 4.9920 1.7264 0.3670 C 0 0 0 0 0 0 0.6701 3.4650 -0.1055 C 0 0 1 0 0 0 0.5286 3.6213 0.9649 H 0 0 0 0 0 0 1.1280 4.7559 -0.7506 C 0 0 0 0 0 0 0.4444 5.4989 -1.6859 C 0 0 0 0 0 0 1.1940 6.6093 -2.0337 N 0 0 0 0 0 0 0.8915 7.3021 -2.7020 H 0 0 0 0 0 0 2.3736 6.6376 -1.3237 C 0 0 0 0 0 0 2.3540 5.4783 -0.4911 C 0 0 0 0 0 0 3.4685 5.2918 0.3635 C 0 0 0 0 0 0 4.5474 6.1996 0.3779 C 0 0 0 0 0 0 4.5379 7.3280 -0.4630 C 0 0 0 0 0 0 3.4433 7.5499 -1.3179 C 0 0 0 0 0 0 -0.5892 3.1478 -0.6732 O 0 0 0 0 0 0 -0.0558 0.4251 -0.6583 H 0 0 0 0 0 0 0.4210 0.0670 -2.3132 H 0 0 0 0 0 0 1.4830 -0.3800 -0.9906 H 0 0 0 0 0 0 3.5354 0.6665 -0.7732 H 0 0 0 0 0 0 3.5270 0.2835 2.2623 H 0 0 0 0 0 0 2.5148 -0.5892 1.1424 H 0 0 0 0 0 0 4.4981 -1.6053 0.0633 H 0 0 0 0 0 0 4.5182 -1.9283 1.7804 H 0 0 0 0 0 0 6.7729 -1.2097 0.9486 H 0 0 0 0 0 0 6.1525 -0.1186 2.1633 H 0 0 0 0 0 0 6.0996 0.3337 -0.8614 H 0 0 0 0 0 0 7.0900 1.1918 0.2935 H 0 0 0 0 0 0 5.0878 2.5313 -0.3633 H 0 0 0 0 0 0 5.0941 2.1904 1.3493 H 0 0 0 0 0 0 -0.5274 5.3150 -2.1238 H 0 0 0 0 0 0 3.4955 4.4340 1.0186 H 0 0 0 0 0 0 5.3851 6.0270 1.0394 H 0 0 0 0 0 0 5.3668 8.0220 -0.4479 H 0 0 0 0 0 0 3.4270 8.4162 -1.9608 H 0 0 0 0 0 0 -0.3861 2.7208 -1.4928 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 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 10 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 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00246653 > 11_R_23_3_13_12 > 16.3226 > 6.49255e-05 > 1 > 11_R_23_3_13_12 > 11_R_23_3_13_12 > ZINC00246653-541 $$$$ ZINC00246658 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2177 -4.4290 0.8769 C 0 0 0 0 0 0 -0.2103 -3.7415 2.0470 O 0 0 0 0 0 0 0.0301 -2.3884 2.1040 C 0 0 0 0 0 0 0.7309 -1.7705 1.2304 N 0 0 0 0 0 0 0.9864 -0.3435 1.3060 C 0 0 0 0 0 0 -0.1440 0.4377 0.6010 C 0 0 0 0 0 0 0.1474 1.9470 0.5832 C 0 0 0 0 0 0 1.5028 2.2444 -0.0783 C 0 0 0 0 0 0 2.6361 1.4570 0.5989 C 0 0 0 0 0 0 2.3323 -0.0503 0.6190 C 0 0 0 0 0 0 -0.5811 -1.7736 3.3710 C 0 0 1 0 0 0 -0.8942 -0.7534 3.1553 H 0 0 0 0 0 0 -1.7846 -2.5069 3.9141 C 0 0 0 0 0 0 -1.9357 -3.0452 5.1696 C 0 0 0 0 0 0 -3.1893 -3.6259 5.2729 N 0 0 0 0 0 0 -3.5223 -4.0876 6.1057 H 0 0 0 0 0 0 -3.8890 -3.4779 4.0948 C 0 0 0 0 0 0 -3.0192 -2.7676 3.2151 C 0 0 0 0 0 0 -3.5107 -2.4803 1.9181 C 0 0 0 0 0 0 -4.8023 -2.8817 1.5186 C 0 0 0 0 0 0 -5.6367 -3.5821 2.4105 C 0 0 0 0 0 0 -5.1781 -3.8823 3.7063 C 0 0 0 0 0 0 0.3884 -1.7116 4.4009 O 0 0 0 0 0 0 -0.0698 -5.4774 0.9511 H 0 0 0 0 0 0 -0.2488 -4.0221 -0.0221 H 0 0 0 0 0 0 1.3024 -4.3914 0.7619 H 0 0 0 0 0 0 1.0747 0.0004 2.3384 H 0 0 0 0 0 0 -1.1038 0.2618 1.0865 H 0 0 0 0 0 0 -0.2536 0.0797 -0.4241 H 0 0 0 0 0 0 -0.6476 2.4724 0.0529 H 0 0 0 0 0 0 0.1442 2.3324 1.6037 H 0 0 0 0 0 0 1.4581 1.9825 -1.1366 H 0 0 0 0 0 0 1.7132 3.3138 -0.0351 H 0 0 0 0 0 0 2.7738 1.8162 1.6196 H 0 0 0 0 0 0 3.5773 1.6386 0.0788 H 0 0 0 0 0 0 3.1368 -0.5797 1.1312 H 0 0 0 0 0 0 2.3178 -0.4312 -0.4035 H 0 0 0 0 0 0 -1.2301 -3.0502 5.9898 H 0 0 0 0 0 0 -2.8822 -1.9489 1.2198 H 0 0 0 0 0 0 -5.1537 -2.6525 0.5220 H 0 0 0 0 0 0 -6.6260 -3.8883 2.0997 H 0 0 0 0 0 0 -5.8131 -4.4187 4.3944 H 0 0 0 0 0 0 1.2300 -1.7210 3.9670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 10 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 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00246658 > 11_R_23_3_13_12 > 12.6735 > 0.000109869 > 1 > 11_R_23_3_13_12 > 11_R_23_3_13_12 > ZINC00246658-542 $$$$ ZINC00246668 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6227 -0.2748 0.9696 C 0 0 0 0 0 0 0.2888 0.0951 0.6353 O 0 0 0 0 0 0 0.0872 1.3925 0.2179 C 0 0 0 0 0 0 1.0425 2.2227 0.0340 N 0 0 0 0 0 0 0.8020 3.5834 -0.4094 C 0 0 0 0 0 0 0.7331 3.6429 -1.9510 C 0 0 0 0 0 0 0.5658 5.0888 -2.4460 C 0 0 0 0 0 0 1.6941 5.9913 -1.9210 C 0 0 0 0 0 0 1.7916 5.9244 -0.3884 C 0 0 0 0 0 0 1.9513 4.4740 0.0965 C 0 0 0 0 0 0 -1.4137 1.6292 0.0108 C 0 0 2 0 0 0 -1.5848 2.4751 -0.6519 H 0 0 0 0 0 0 -2.1969 1.8336 1.2925 C 0 0 0 0 0 0 -3.5084 1.4619 1.4748 C 0 0 0 0 0 0 -3.9206 1.8107 2.7477 N 0 0 0 0 0 0 -4.8474 1.6301 3.1038 H 0 0 0 0 0 0 -2.9008 2.4326 3.4310 C 0 0 0 0 0 0 -1.7900 2.4679 2.5324 C 0 0 0 0 0 0 -0.6071 3.0808 3.0204 C 0 0 0 0 0 0 -0.5341 3.6206 4.3209 C 0 0 0 0 0 0 -1.6479 3.5643 5.1779 C 0 0 0 0 0 0 -2.8388 2.9666 4.7299 C 0 0 0 0 0 0 -1.9886 0.5075 -0.6320 O 0 0 0 0 0 0 1.6364 -1.3113 1.3054 H 0 0 0 0 0 0 2.2896 -0.1980 0.1089 H 0 0 0 0 0 0 2.0189 0.3395 1.7804 H 0 0 0 0 0 0 -0.1208 3.9859 0.0145 H 0 0 0 0 0 0 1.6445 3.2190 -2.3757 H 0 0 0 0 0 0 -0.0875 3.0340 -2.3307 H 0 0 0 0 0 0 -0.3989 5.4781 -2.1178 H 0 0 0 0 0 0 0.5513 5.1084 -3.5363 H 0 0 0 0 0 0 1.5283 7.0210 -2.2403 H 0 0 0 0 0 0 2.6435 5.6821 -2.3609 H 0 0 0 0 0 0 0.8965 6.3615 0.0563 H 0 0 0 0 0 0 2.6327 6.5260 -0.0424 H 0 0 0 0 0 0 1.9893 4.4556 1.1863 H 0 0 0 0 0 0 2.9075 4.0783 -0.2498 H 0 0 0 0 0 0 -4.1719 0.9679 0.7767 H 0 0 0 0 0 0 0.2684 3.1375 2.3943 H 0 0 0 0 0 0 0.3842 4.0786 4.6620 H 0 0 0 0 0 0 -1.5874 3.9789 6.1747 H 0 0 0 0 0 0 -3.6981 2.9214 5.3811 H 0 0 0 0 0 0 -1.5039 -0.2374 -0.3006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 10 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 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00246668 > 11_S_23_3_13_12 > 11.2898 > 0.000101618 > 1 > 11_S_23_3_13_12 > 11_S_23_3_13_12 > ZINC00246668-543 $$$$ ZINC00246672 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.0034 -2.4939 0.6069 C 0 0 0 0 0 0 1.2085 -1.7772 0.3639 O 0 0 0 0 0 0 1.0950 -0.4358 0.0818 C 0 0 0 0 0 0 -0.0295 0.1404 -0.1126 N 0 0 0 0 0 0 -0.1273 1.5563 -0.4194 C 0 0 0 0 0 0 -0.1166 2.4078 0.8663 C 0 0 0 0 0 0 -1.1413 3.5133 0.6252 C 0 0 0 0 0 0 -2.2312 2.8184 -0.1843 C 0 0 0 0 0 0 -1.4761 1.8536 -1.1034 C 0 0 0 0 0 0 2.4769 0.2203 -0.0395 C 0 0 1 0 0 0 2.4085 1.2554 0.2898 H 0 0 0 0 0 0 3.5638 -0.4396 0.7753 C 0 0 0 0 0 0 4.7490 -0.9622 0.3160 C 0 0 0 0 0 0 5.4717 -1.4696 1.3837 N 0 0 0 0 0 0 6.3753 -1.9074 1.2867 H 0 0 0 0 0 0 4.7831 -1.2873 2.5636 C 0 0 0 0 0 0 3.5679 -0.6320 2.2048 C 0 0 0 0 0 0 2.6694 -0.3226 3.2552 C 0 0 0 0 0 0 2.9667 -0.6511 4.5940 C 0 0 0 0 0 0 4.1748 -1.2987 4.9156 C 0 0 0 0 0 0 5.0890 -1.6189 3.8951 C 0 0 0 0 0 0 2.8959 0.2313 -1.3918 O 0 0 0 0 0 0 -0.6413 -2.5079 -0.2737 H 0 0 0 0 0 0 0.2441 -3.5272 0.8557 H 0 0 0 0 0 0 -0.5525 -2.0735 1.4469 H 0 0 0 0 0 0 0.6635 1.8886 -1.0957 H 0 0 0 0 0 0 -0.4373 1.8131 1.7237 H 0 0 0 0 0 0 0.8686 2.8119 1.1003 H 0 0 0 0 0 0 -0.6937 4.3154 0.0365 H 0 0 0 0 0 0 -1.5177 3.9470 1.5523 H 0 0 0 0 0 0 -2.8605 3.5185 -0.7347 H 0 0 0 0 0 0 -2.8765 2.2495 0.4868 H 0 0 0 0 0 0 -1.2960 2.3313 -2.0675 H 0 0 0 0 0 0 -2.0650 0.9565 -1.3022 H 0 0 0 0 0 0 5.1183 -1.0037 -0.7000 H 0 0 0 0 0 0 1.7365 0.1693 3.0255 H 0 0 0 0 0 0 2.2633 -0.4064 5.3779 H 0 0 0 0 0 0 4.3983 -1.5491 5.9434 H 0 0 0 0 0 0 6.0167 -2.1148 4.1354 H 0 0 0 0 0 0 2.1077 0.1429 -1.9091 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 10 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 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 36 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 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00246672 > 10_R_22_3_12_11 > 23.9361 > 0.000121424 > 1 > 10_R_22_3_12_11 > 10_R_22_3_12_11 > ZINC00246672-544 $$$$ ZINC00246737 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.6895 2.0517 0.4377 C 0 0 0 0 0 0 -8.9204 1.3879 0.3038 C 0 0 0 0 0 0 -9.9901 1.9325 -0.3027 N 0 0 0 0 0 0 -9.8793 3.1835 -0.7877 C 0 0 0 0 0 0 -8.6967 3.9327 -0.7025 C 0 0 0 0 0 0 -7.5687 3.3587 -0.0858 C 0 0 0 0 0 0 -6.2911 4.1386 0.0326 C 0 0 0 0 0 0 -6.2987 5.3673 0.1000 O 0 0 0 0 0 0 -5.1776 3.3939 -0.0140 N 0 0 0 0 0 0 -3.9160 3.8859 0.0621 N 0 0 0 0 0 0 -2.9101 3.0833 0.0151 C 0 0 0 0 0 0 -1.4995 3.6243 0.0945 C 0 0 0 0 0 0 -1.5095 4.7123 0.1777 H 0 0 0 0 0 0 -0.7332 3.2001 -1.1822 C 0 0 0 0 0 0 -0.7288 1.6566 -1.3027 C 0 0 2 0 0 0 -2.1892 1.1490 -1.3840 C 0 0 0 0 0 0 -2.9635 1.5651 -0.1091 C 0 0 0 0 0 0 -3.9806 1.1822 -0.1700 H 0 0 0 0 0 0 -2.2643 0.9510 1.1283 C 0 0 0 0 0 0 -0.8064 1.4645 1.2115 C 0 0 1 0 0 0 -0.0393 1.0448 -0.0620 C 0 0 0 0 0 0 -0.8032 3.0074 1.3317 C 0 0 0 0 0 0 -0.1694 0.8979 2.3333 O 0 0 0 0 0 0 -6.8789 1.5652 0.9584 H 0 0 0 0 0 0 -9.0494 0.3905 0.6974 H 0 0 0 0 0 0 -10.7590 3.5978 -1.2578 H 0 0 0 0 0 0 -8.6530 4.9379 -1.0990 H 0 0 0 0 0 0 -5.2731 2.3981 -0.1246 H 0 0 0 0 0 0 0.2894 3.5789 -1.1497 H 0 0 0 0 0 0 -1.1933 3.6477 -2.0651 H 0 0 0 0 0 0 -0.1872 1.3614 -2.2023 H 0 0 0 0 0 0 -2.6781 1.5521 -2.2728 H 0 0 0 0 0 0 -2.2031 0.0639 -1.4964 H 0 0 0 0 0 0 -2.8145 1.2091 2.0345 H 0 0 0 0 0 0 -2.2769 -0.1380 1.0616 H 0 0 0 0 0 0 -0.0074 -0.0426 -0.1461 H 0 0 0 0 0 0 0.9988 1.3762 -0.0066 H 0 0 0 0 0 0 0.2193 3.3804 1.4069 H 0 0 0 0 0 0 -1.3132 3.3262 2.2423 H 0 0 0 0 0 0 -0.5973 1.1981 3.1211 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 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 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 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 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 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00246737 > -6.49612 > 0.000103366 > 1 > 15_R_21_16_14_31 > 20_R_23_19_22_21 > 15_R_21_16_14_31 > 20_R_23_19_22_21 > ZINC00246737-545 $$$$ ZINC00246743 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.1682 5.1507 2.7400 C 0 0 0 0 0 0 7.7911 4.6300 1.5947 C 0 0 0 0 0 0 7.0227 3.8725 0.6970 C 0 0 0 0 0 0 5.7126 3.6185 0.8789 N 0 0 0 0 0 0 5.1038 4.1196 1.9862 C 0 0 0 0 0 0 5.8036 4.8907 2.9373 C 0 0 0 0 0 0 3.6356 3.8284 2.1792 C 0 0 0 0 0 0 3.0059 4.2525 3.1503 O 0 0 0 0 0 0 3.1062 3.0791 1.2043 N 0 0 0 0 0 0 1.8159 2.6667 1.1264 N 0 0 0 0 0 0 1.4370 1.9573 0.1208 C 0 0 0 0 0 0 0.0027 1.4878 0.0163 C 0 0 0 0 0 0 -0.5753 1.8253 0.8780 H 0 0 0 0 0 0 -0.0092 -0.0588 -0.0541 C 0 0 0 0 0 0 0.8197 -0.5347 -1.2721 C 0 0 2 0 0 0 2.2774 -0.0356 -1.1211 C 0 0 0 0 0 0 2.3007 1.5112 -1.0539 C 0 0 0 0 0 0 3.3329 1.8484 -0.9712 H 0 0 0 0 0 0 1.6847 2.0815 -2.3546 C 0 0 0 0 0 0 0.2252 1.5870 -2.5006 C 0 0 1 0 0 0 0.2089 0.0437 -2.5689 C 0 0 0 0 0 0 -0.6092 2.0592 -1.2857 C 0 0 0 0 0 0 -0.3318 2.1011 -3.6884 O 0 0 0 0 0 0 7.7265 5.7385 3.4541 H 0 0 0 0 0 0 8.8394 4.8071 1.4059 H 0 0 0 0 0 0 7.4723 3.4582 -0.1933 H 0 0 0 0 0 0 5.2891 5.2749 3.8079 H 0 0 0 0 0 0 3.7494 2.8067 0.4729 H 0 0 0 0 0 0 0.3953 -0.4816 0.8674 H 0 0 0 0 0 0 -1.0345 -0.4235 -0.1296 H 0 0 0 0 0 0 0.8083 -1.6244 -1.3192 H 0 0 0 0 0 0 2.7296 -0.4595 -0.2226 H 0 0 0 0 0 0 2.8829 -0.3850 -1.9586 H 0 0 0 0 0 0 2.2775 1.7688 -3.2155 H 0 0 0 0 0 0 1.7219 3.1720 -2.3367 H 0 0 0 0 0 0 0.7697 -0.3044 -3.4376 H 0 0 0 0 0 0 -0.8115 -0.3199 -2.6993 H 0 0 0 0 0 0 -1.6446 1.7302 -1.3851 H 0 0 0 0 0 0 -0.6372 3.1489 -1.2355 H 0 0 0 0 0 0 -0.3528 3.0449 -3.6387 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 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 28 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 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 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 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 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00246743 > 7.20055 > 6.51171e-05 > 1 > 15_R_21_16_14_31 > 20_R_23_19_22_21 > 15_R_21_16_14_31 > 20_R_23_19_22_21 > ZINC00246743-546 $$$$ ZINC00246756 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.4262 -0.3575 0.7363 C 0 0 0 0 0 0 -3.5706 -1.1724 0.6300 C 0 0 0 0 0 0 -4.7086 -0.7073 -0.0541 C 0 0 0 0 0 0 -4.7065 0.5787 -0.6284 C 0 0 0 0 0 0 -3.5618 1.3934 -0.5228 C 0 0 0 0 0 0 -2.4079 0.9292 0.1464 C 0 0 0 0 0 0 -1.2022 1.8194 0.2570 C 0 0 0 0 0 0 -1.3228 3.0426 0.3118 O 0 0 0 0 0 0 -0.0236 1.1818 0.2154 N 0 0 0 0 0 0 1.1835 1.7915 0.3011 N 0 0 0 0 0 0 2.2605 1.0873 0.2414 C 0 0 0 0 0 0 2.3509 -0.4256 0.0768 C 0 0 0 0 0 0 3.1554 -0.7312 -1.2102 C 0 0 0 0 0 0 4.5618 -0.0905 -1.1184 C 0 0 2 0 0 0 5.3133 -0.6710 0.1008 C 0 0 0 0 0 0 4.5186 -0.3656 1.3906 C 0 0 2 0 0 0 3.1123 -1.0059 1.2936 C 0 0 0 0 0 0 4.3702 1.1667 1.5541 C 0 0 0 0 0 0 3.6147 1.7542 0.3375 C 0 0 0 0 0 0 4.4132 1.4414 -0.9511 C 0 0 0 0 0 0 -5.8082 -1.5066 -0.1490 O 0 0 0 0 0 0 -1.5738 -0.7266 1.2872 H 0 0 0 0 0 0 -3.5806 -2.1542 1.0813 H 0 0 0 0 0 0 -5.5749 0.9544 -1.1491 H 0 0 0 0 0 0 -3.5661 2.3833 -0.9584 H 0 0 0 0 0 0 -0.0121 0.1817 0.1074 H 0 0 0 0 0 0 1.3741 -0.9011 0.0073 H 0 0 0 0 0 0 2.6261 -0.3510 -2.0856 H 0 0 0 0 0 0 3.2427 -1.8091 -1.3527 H 0 0 0 0 0 0 5.1223 -0.3057 -2.0292 H 0 0 0 0 0 0 6.3153 -0.2442 0.1649 H 0 0 0 0 0 0 5.4474 -1.7475 -0.0149 H 0 0 0 0 0 0 5.0488 -0.7750 2.2516 H 0 0 0 0 0 0 3.1990 -2.0893 1.2017 H 0 0 0 0 0 0 2.5524 -0.8226 2.2123 H 0 0 0 0 0 0 5.3517 1.6333 1.6468 H 0 0 0 0 0 0 3.8360 1.3988 2.4771 H 0 0 0 0 0 0 3.5030 2.8335 0.4538 H 0 0 0 0 0 0 3.9095 1.8697 -1.8195 H 0 0 0 0 0 0 5.3954 1.9135 -0.9074 H 0 0 0 0 0 0 -6.5336 -1.1001 -0.5968 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 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 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 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00246756 > 40.4061 > 7.80709e-05 > 1 > 14_R_13_20_15_30 > 16_S_17_18_15_33 > 14_R_13_20_15_30 > 16_S_17_18_15_33 > ZINC00246756-547 $$$$ ZINC00246898 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.4238 9.6825 -3.7455 C 0 0 0 0 0 0 -0.2359 8.3047 -3.9628 C 0 0 0 0 0 0 -0.0698 7.4562 -2.8511 C 0 0 0 0 0 0 -0.0595 8.0457 -1.5712 C 0 0 0 0 0 0 -0.2486 9.3627 -1.3544 N 0 0 0 0 0 0 -0.4240 10.1616 -2.4248 C 0 0 0 0 0 0 0.1507 5.9865 -3.0474 C 0 0 0 0 0 0 0.7305 5.5740 -4.0507 O 0 0 0 0 0 0 -0.3821 5.1845 -2.1119 N 0 0 0 0 0 0 -0.2767 3.8345 -2.1240 N 0 0 0 0 0 0 -0.8206 3.1399 -1.1861 C 0 0 0 0 0 0 -1.6120 3.6756 0.0014 C 0 0 0 0 0 0 -1.6894 4.7614 0.0012 H 0 0 0 0 0 0 -0.9116 3.2165 1.3040 C 0 0 0 0 0 0 -0.8212 1.6710 1.3385 C 0 0 2 0 0 0 -0.0098 1.1815 0.1139 C 0 0 0 0 0 0 -0.7080 1.6313 -1.1927 C 0 0 0 0 0 0 -0.1345 1.2932 -2.0574 H 0 0 0 0 0 0 -2.1336 1.0301 -1.2374 C 0 0 0 0 0 0 -2.9454 1.5216 -0.0152 C 0 0 1 0 0 0 -2.2445 1.0706 1.2859 C 0 0 0 0 0 0 -3.0344 3.0664 -0.0455 C 0 0 0 0 0 0 -4.5866 0.8326 -0.0746 Cl 0 0 0 0 0 0 -0.5601 10.3601 -4.5754 H 0 0 0 0 0 0 -0.2257 7.9070 -4.9680 H 0 0 0 0 0 0 0.0918 7.4469 -0.6846 H 0 0 0 0 0 0 -0.5663 11.2130 -2.2225 H 0 0 0 0 0 0 -0.9021 5.5745 -1.3437 H 0 0 0 0 0 0 0.0869 3.6525 1.3702 H 0 0 0 0 0 0 -1.4588 3.5805 2.1749 H 0 0 0 0 0 0 -0.3249 1.3532 2.2565 H 0 0 0 0 0 0 0.0862 0.0950 0.1335 H 0 0 0 0 0 0 1.0076 1.5751 0.1521 H 0 0 0 0 0 0 -2.6343 1.3157 -2.1641 H 0 0 0 0 0 0 -2.0816 -0.0592 -1.2432 H 0 0 0 0 0 0 -2.1971 -0.0184 1.3313 H 0 0 0 0 0 0 -2.8213 1.3879 2.1559 H 0 0 0 0 0 0 -3.6258 3.4251 0.7977 H 0 0 0 0 0 0 -3.5566 3.3948 -0.9458 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 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 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 28 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 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 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 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 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00246898 > 5.56053 > 0.00011622 > 1 > 15_S_21_14_16_31 > 20_S_23_22_19_21 > 15_S_21_14_16_31 > 20_S_23_22_19_21 > ZINC00246898-548 $$$$ ZINC00247015 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3302 1.4717 -1.5748 C 0 0 0 0 0 0 -1.1369 1.8866 -0.7386 C 0 0 0 0 0 0 -0.3459 0.9095 -0.1017 C 0 0 0 0 0 0 0.7588 1.2996 0.6781 C 0 0 0 0 0 0 1.0766 2.6635 0.8226 C 0 0 0 0 0 0 0.2954 3.6515 0.1821 C 0 0 0 0 0 0 -0.8171 3.2524 -0.5903 C 0 0 0 0 0 0 0.5521 4.9694 0.3125 N 0 0 0 0 0 0 1.6878 5.7458 0.3687 C 0 0 0 0 0 0 1.4413 7.0415 0.3565 N 0 0 0 0 0 0 2.5499 7.7532 0.4065 C 0 0 0 0 0 0 3.7940 7.3232 0.4565 N 0 0 0 0 0 0 3.8702 6.0002 0.4581 C 0 0 0 0 0 0 2.8596 5.1441 0.4167 N 0 0 0 0 0 0 5.4533 5.3200 0.5259 Cl 0 0 0 0 0 0 2.3474 9.1147 0.4002 N 0 0 0 0 0 0 3.3401 10.1787 0.4661 C 0 0 0 0 0 0 2.8052 11.4549 -0.1979 C 0 0 0 0 0 0 3.7714 10.4459 1.9159 C 0 0 0 0 0 0 -3.2348 1.4726 -0.9663 H 0 0 0 0 0 0 -2.4765 2.1567 -2.4105 H 0 0 0 0 0 0 -2.1921 0.4701 -1.9832 H 0 0 0 0 0 0 -0.5824 -0.1399 -0.2057 H 0 0 0 0 0 0 1.3651 0.5529 1.1692 H 0 0 0 0 0 0 1.9248 2.9401 1.4315 H 0 0 0 0 0 0 -1.4311 3.9932 -1.0815 H 0 0 0 0 0 0 -0.2576 5.5518 0.1832 H 0 0 0 0 0 0 1.3766 9.3792 0.3595 H 0 0 0 0 0 0 4.2170 9.8508 -0.0956 H 0 0 0 0 0 0 1.9245 11.8401 0.3172 H 0 0 0 0 0 0 3.5601 12.2421 -0.1920 H 0 0 0 0 0 0 2.5347 11.2751 -1.2391 H 0 0 0 0 0 0 4.1990 9.5516 2.3708 H 0 0 0 0 0 0 4.5329 11.2252 1.9602 H 0 0 0 0 0 0 2.9320 10.7663 2.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00247015 > -195.242 > 8.85506e-05 > 1 > ZINC00247015-549 $$$$ ZINC00250221 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.1603 4.5025 -0.8127 C 0 0 0 0 0 0 2.3096 5.9024 -0.8055 C 0 0 0 0 0 0 3.4736 6.4816 -0.2647 C 0 0 0 0 0 0 4.4852 5.6604 0.2653 C 0 0 0 0 0 0 4.3346 4.2606 0.2585 C 0 0 0 0 0 0 3.1679 3.6729 -0.2737 C 0 0 0 0 0 0 3.0628 2.3306 -0.2844 N 0 0 0 0 0 0 2.0932 1.4301 -0.0322 C 0 0 0 0 0 0 2.3852 0.0476 0.0821 C 0 0 0 0 0 0 3.6084 -0.7384 -0.0161 C 0 0 0 0 0 0 3.3467 -2.0792 0.1607 C 0 0 0 0 0 0 1.6751 -2.4612 0.4522 S 0 0 0 0 0 0 1.2405 -0.7655 0.3477 C 0 0 0 0 0 0 -0.0408 -0.3327 0.5018 N 0 0 0 0 0 0 -0.1362 0.9866 0.3755 C 0 0 0 0 0 0 0.8287 1.8657 0.1229 N 0 0 0 0 0 0 4.3771 -3.1600 0.1086 C 0 0 0 0 0 0 5.6734 -2.6838 -0.5677 C 0 0 0 0 0 0 6.0885 -1.2906 -0.0607 C 0 0 0 0 0 0 4.9980 -0.2271 -0.3021 C 0 0 0 0 0 0 3.6317 7.8349 -0.2516 O 0 0 0 0 0 0 1.2654 4.0702 -1.2356 H 0 0 0 0 0 0 1.5242 6.5166 -1.2190 H 0 0 0 0 0 0 5.3779 6.1054 0.6793 H 0 0 0 0 0 0 5.1217 3.6493 0.6738 H 0 0 0 0 0 0 3.9556 1.8665 -0.2826 H 0 0 0 0 0 0 -1.1281 1.3988 0.4888 H 0 0 0 0 0 0 3.9837 -4.0329 -0.4137 H 0 0 0 0 0 0 4.5969 -3.4844 1.1264 H 0 0 0 0 0 0 5.5152 -2.6294 -1.6457 H 0 0 0 0 0 0 6.4710 -3.4101 -0.4082 H 0 0 0 0 0 0 7.0278 -0.9761 -0.5170 H 0 0 0 0 0 0 6.2801 -1.3618 1.0111 H 0 0 0 0 0 0 5.0513 0.1006 -1.3416 H 0 0 0 0 0 0 5.2245 0.6476 0.3081 H 0 0 0 0 0 0 2.8953 8.3059 -0.6095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00250221 > -42.6 > 9.96517e-05 > 1 > ZINC00250221-550 $$$$ ZINC00250228 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.2807 5.9039 -0.7565 C 0 0 0 0 0 0 2.1267 4.5040 -0.7717 C 0 0 0 0 0 0 3.1505 3.6670 -0.2759 C 0 0 0 0 0 0 4.3362 4.2526 0.2195 C 0 0 0 0 0 0 4.4921 5.6531 0.2345 C 0 0 0 0 0 0 3.4620 6.4810 -0.2528 C 0 0 0 0 0 0 5.6446 6.1988 0.7209 O 0 0 0 0 0 0 3.0417 2.3229 -0.2946 N 0 0 0 0 0 0 2.0794 1.4204 -0.0229 C 0 0 0 0 0 0 2.3791 0.0400 0.0950 C 0 0 0 0 0 0 3.6046 -0.7409 -0.0152 C 0 0 0 0 0 0 3.3516 -2.0819 0.1720 C 0 0 0 0 0 0 1.6858 -2.4701 0.4877 S 0 0 0 0 0 0 1.2420 -0.7768 0.3806 C 0 0 0 0 0 0 -0.0391 -0.3490 0.5502 N 0 0 0 0 0 0 -0.1420 0.9692 0.4186 C 0 0 0 0 0 0 0.8153 1.8513 0.1480 N 0 0 0 0 0 0 4.3865 -3.1580 0.1123 C 0 0 0 0 0 0 5.6719 -2.6791 -0.5828 C 0 0 0 0 0 0 6.0866 -1.2812 -0.0881 C 0 0 0 0 0 0 4.9881 -0.2242 -0.3210 C 0 0 0 0 0 0 1.4887 6.5332 -1.1342 H 0 0 0 0 0 0 1.2162 4.0777 -1.1677 H 0 0 0 0 0 0 5.1365 3.6357 0.6002 H 0 0 0 0 0 0 3.5654 7.5561 -0.2481 H 0 0 0 0 0 0 5.6517 7.1434 0.7117 H 0 0 0 0 0 0 3.9353 1.8600 -0.3070 H 0 0 0 0 0 0 -1.1340 1.3778 0.5437 H 0 0 0 0 0 0 4.6208 -3.4760 1.1288 H 0 0 0 0 0 0 3.9908 -4.0354 -0.4006 H 0 0 0 0 0 0 6.4749 -3.4006 -0.4297 H 0 0 0 0 0 0 5.4998 -2.6307 -1.6590 H 0 0 0 0 0 0 6.2921 -1.3458 0.9815 H 0 0 0 0 0 0 7.0184 -0.9643 -0.5577 H 0 0 0 0 0 0 5.2180 0.6545 0.2822 H 0 0 0 0 0 0 5.0270 0.0989 -1.3625 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00250228 > -28.084 > 9.08951e-05 > 1 > ZINC00250228-551 $$$$ ZINC00250236 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4404 4.1097 -0.2775 C 0 0 0 0 0 0 -1.2199 3.2308 -0.0986 C 0 0 0 0 0 0 -1.3634 1.8354 0.0168 C 0 0 0 0 0 0 -0.2297 1.0184 0.1807 C 0 0 0 0 0 0 1.0658 1.5871 0.2382 C 0 0 0 0 0 0 1.2076 2.9916 0.1088 C 0 0 0 0 0 0 0.0656 3.8037 -0.0560 C 0 0 0 0 0 0 2.5776 3.6483 0.1502 C 0 0 0 0 0 0 2.2495 0.8103 0.3816 N 0 0 0 0 0 0 2.4076 -0.4600 0.7954 C 0 0 0 0 0 0 1.4981 -1.1834 1.1942 O 0 0 0 0 0 0 3.7938 -0.9752 0.8268 C 0 0 0 0 0 0 4.2950 -2.1012 1.4275 C 0 0 0 0 0 0 5.6959 -2.2744 1.2184 C 0 0 0 0 0 0 6.2555 -1.2817 0.4520 C 0 0 0 0 0 0 5.0514 -0.1097 -0.0325 S 0 0 0 0 0 0 7.6302 -1.1733 0.0694 N 0 3 0 0 0 0 8.4010 -2.0498 0.4455 O 0 0 0 0 0 0 7.9671 -0.2102 -0.6101 O 0 5 0 0 0 0 -2.6440 4.2590 -1.3380 H 0 0 0 0 0 0 -3.3191 3.6547 0.1806 H 0 0 0 0 0 0 -2.2884 5.0853 0.1850 H 0 0 0 0 0 0 -2.3427 1.3810 -0.0226 H 0 0 0 0 0 0 -0.3824 -0.0476 0.2521 H 0 0 0 0 0 0 0.1733 4.8745 -0.1514 H 0 0 0 0 0 0 3.1902 3.3073 -0.6846 H 0 0 0 0 0 0 2.5000 4.7339 0.0846 H 0 0 0 0 0 0 3.0880 3.4089 1.0836 H 0 0 0 0 0 0 3.1034 1.2979 0.1707 H 0 0 0 0 0 0 3.6981 -2.7953 2.0029 H 0 0 0 0 0 0 6.2444 -3.1106 1.6280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00250236 > 3.33128 > 0.000110105 > 1 > ZINC00250236-552 $$$$ ZINC00250259 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.8066 1.4627 0.6386 C 0 0 0 0 0 0 1.0120 2.8479 0.7888 C 0 0 0 0 0 0 0.1008 3.7704 0.2290 C 0 0 0 0 0 0 -1.0266 3.2841 -0.4687 C 0 0 0 0 0 0 -1.2340 1.8983 -0.6190 C 0 0 0 0 0 0 -0.3150 0.9853 -0.0659 C 0 0 0 0 0 0 -2.3282 1.4495 -1.3001 O 0 0 0 0 0 0 0.2596 5.1020 0.3715 N 0 0 0 0 0 0 1.2896 5.9683 0.3264 C 0 0 0 0 0 0 1.0608 7.3626 0.2982 C 0 0 0 0 0 0 -0.1249 8.1938 0.3159 C 0 0 0 0 0 0 0.1814 9.5097 0.2692 C 0 0 0 0 0 0 1.8723 9.8887 0.2100 S 0 0 0 0 0 0 2.2506 8.1600 0.2390 C 0 0 0 0 0 0 3.5271 7.6877 0.2074 N 0 0 0 0 0 0 3.5650 6.3583 0.2361 C 0 0 0 0 0 0 2.5509 5.4980 0.2921 N 0 0 0 0 0 0 -0.9930 10.4033 0.2898 C 0 0 0 0 0 0 -2.1688 9.4148 0.5074 C 0 0 0 0 0 0 -1.5963 7.9750 0.3764 C 0 0 0 0 0 0 1.5130 0.7676 1.0673 H 0 0 0 0 0 0 1.8749 3.1965 1.3378 H 0 0 0 0 0 0 -1.7412 3.9677 -0.9026 H 0 0 0 0 0 0 -0.4591 -0.0798 -0.1723 H 0 0 0 0 0 0 -2.3738 0.5084 -1.3687 H 0 0 0 0 0 0 -0.6053 5.6113 0.2867 H 0 0 0 0 0 0 4.5507 5.9174 0.2117 H 0 0 0 0 0 0 -0.9227 11.1406 1.0904 H 0 0 0 0 0 0 -1.0861 10.9306 -0.6602 H 0 0 0 0 0 0 -2.5581 9.5486 1.5176 H 0 0 0 0 0 0 -2.9961 9.5969 -0.1792 H 0 0 0 0 0 0 -1.8846 7.3522 1.2245 H 0 0 0 0 0 0 -1.9566 7.4962 -0.5352 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00250259 > -14.5677 > 6.47969e-05 > 1 > ZINC00250259-553 $$$$ ZINC00250266 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 3.6778 -0.2707 -2.8031 C 0 0 0 0 0 0 4.8619 -0.8331 -3.3167 C 0 0 0 0 0 0 5.3991 -0.3622 -4.5285 C 0 0 0 0 0 0 4.7527 0.6752 -5.2275 C 0 0 0 0 0 0 3.5690 1.2375 -4.7127 C 0 0 0 0 0 0 3.0196 0.7632 -3.5014 C 0 0 0 0 0 0 1.9001 1.2938 -2.9745 N 0 0 0 0 0 0 0.7084 1.7086 -3.4454 C 0 0 0 0 0 0 -0.3452 2.0348 -2.5619 C 0 0 0 0 0 0 -0.4897 2.0498 -1.1210 C 0 0 0 0 0 0 -1.7260 2.4446 -0.7426 C 0 0 0 0 0 0 -2.8187 2.8390 -2.0297 S 0 0 0 0 0 0 -1.5567 2.4481 -3.2073 C 0 0 0 0 0 0 -1.7530 2.5416 -4.5513 N 0 0 0 0 0 0 -0.6666 2.1962 -5.2368 C 0 0 0 0 0 0 0.5165 1.7976 -4.7752 N 0 0 0 0 0 0 -1.9258 2.4837 0.7192 C 0 0 0 0 0 0 -0.5078 2.1693 1.2645 C 0 0 0 0 0 0 0.3731 1.7481 0.0543 C 0 0 0 0 0 0 6.5455 -0.9153 -5.0148 O 0 0 0 0 0 0 3.2809 -0.6497 -1.8733 H 0 0 0 0 0 0 5.3587 -1.6284 -2.7808 H 0 0 0 0 0 0 5.1516 1.0511 -6.1574 H 0 0 0 0 0 0 3.0860 2.0366 -5.2556 H 0 0 0 0 0 0 1.8413 1.1813 -1.9755 H 0 0 0 0 0 0 -0.7557 2.2469 -6.3121 H 0 0 0 0 0 0 -2.2862 3.4585 1.0495 H 0 0 0 0 0 0 -2.6476 1.7254 1.0245 H 0 0 0 0 0 0 -0.5238 1.4134 2.0503 H 0 0 0 0 0 0 -0.0916 3.0767 1.7041 H 0 0 0 0 0 0 0.6108 0.6845 0.1000 H 0 0 0 0 0 0 1.3105 2.3057 0.0300 H 0 0 0 0 0 0 6.8210 -0.5507 -5.8414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00250266 > -29.096 > 0.000116995 > 1 > ZINC00250266-554 $$$$ ZINC00250698 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1118 1.8857 0.9576 C 0 0 0 0 0 0 -1.2696 3.2413 0.6215 C 0 0 0 0 0 0 -0.3143 3.8742 -0.1956 C 0 0 0 0 0 0 0.8085 3.1680 -0.6846 C 0 0 0 0 0 0 0.9853 1.8033 -0.3131 C 0 0 0 0 0 0 0.0090 1.1729 0.4917 C 0 0 0 0 0 0 2.1539 0.9980 -0.7011 C 0 0 0 0 0 0 3.3430 1.4788 -0.6530 N 0 0 0 0 0 0 4.3539 0.6913 -1.0869 N 0 0 0 0 0 0 5.6415 1.0650 -1.0927 C 0 0 0 0 0 0 6.0516 2.0824 -0.5361 O 0 0 0 0 0 0 6.5587 0.0813 -1.7419 C 0 0 0 0 0 0 6.4865 -0.2384 -3.2392 C 0 0 2 0 0 0 6.7188 -1.2705 -3.4946 H 0 0 0 0 0 0 7.6378 0.5840 -2.6825 C 0 0 1 0 0 0 8.5878 0.0696 -2.5508 H 0 0 0 0 0 0 7.8408 2.0257 -3.1490 C 0 0 0 0 0 0 6.6350 2.6375 -3.8832 C 0 0 0 0 0 0 6.0520 1.6544 -4.9028 C 0 0 0 0 0 0 5.4963 0.4001 -4.2140 C 0 0 0 0 0 0 1.7269 3.8717 -1.5997 N 0 3 0 0 0 0 2.1061 4.9903 -1.2690 O 0 0 0 0 0 0 1.9793 3.3459 -2.6803 O 0 5 0 0 0 0 -1.8446 1.3950 1.5829 H 0 0 0 0 0 0 -2.1250 3.7946 0.9832 H 0 0 0 0 0 0 -0.4455 4.9119 -0.4682 H 0 0 0 0 0 0 0.1269 0.1376 0.7795 H 0 0 0 0 0 0 1.9836 -0.0342 -1.0114 H 0 0 0 0 0 0 4.0933 -0.1811 -1.5185 H 0 0 0 0 0 0 6.8816 -0.7165 -1.0762 H 0 0 0 0 0 0 8.1216 2.6446 -2.2956 H 0 0 0 0 0 0 8.6968 2.0335 -3.8244 H 0 0 0 0 0 0 5.8626 2.9371 -3.1739 H 0 0 0 0 0 0 6.9446 3.5551 -4.3845 H 0 0 0 0 0 0 5.2607 2.1395 -5.4758 H 0 0 0 0 0 0 6.8239 1.3728 -5.6203 H 0 0 0 0 0 0 5.2296 -0.3363 -4.9728 H 0 0 0 0 0 0 4.5667 0.6456 -3.7035 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 21 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 9 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 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 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 > ZINC00250698 > 13_S_12_15_20_14 > 15_R_12_13_17_16 > 47.7744 > 5.87655e-05 > 1 > 13_S_12_15_20_14 > 15_R_12_13_17_16 > 13_S_12_15_20_14 > 15_R_12_13_17_16 > ZINC00250698-555 $$$$ ZINC00250997 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9066 3.7362 0.1136 C 0 0 0 0 0 0 7.2300 4.2209 0.0777 C 0 0 0 0 0 0 7.6109 5.2172 -0.8512 C 0 0 0 0 0 0 6.6354 5.7236 -1.7406 C 0 0 0 0 0 0 5.3118 5.2409 -1.7058 C 0 0 0 0 0 0 4.9387 4.2345 -0.7892 C 0 0 0 0 0 0 3.5176 3.7459 -0.7561 C 0 0 0 0 0 0 2.5950 4.5092 -1.0333 O 0 0 0 0 0 0 3.3867 2.4340 -0.4961 N 0 0 0 0 0 0 2.2085 1.6504 -0.3620 C 0 0 0 0 0 0 2.3628 0.2410 -0.4114 C 0 0 0 0 0 0 1.2521 -0.6191 -0.2692 C 0 0 0 0 0 0 -0.0131 -0.0438 -0.0704 C 0 0 0 0 0 0 -0.1741 1.3334 -0.0111 C 0 0 0 0 0 0 0.9188 2.2058 -0.1498 C 0 0 0 0 0 0 -1.6116 1.7138 0.2134 C 0 0 0 0 0 0 -2.3729 0.3729 0.0780 C 0 0 0 0 0 0 -1.3222 -0.7633 0.1049 C 0 0 0 0 0 0 8.9990 5.7230 -0.8870 N 0 3 0 0 0 0 9.2793 6.5908 -1.7077 O 0 0 0 0 0 0 9.8080 5.2480 -0.0960 O 0 5 0 0 0 0 5.6418 2.9925 0.8518 H 0 0 0 0 0 0 7.9574 3.8300 0.7752 H 0 0 0 0 0 0 6.9001 6.4917 -2.4535 H 0 0 0 0 0 0 4.5755 5.6459 -2.3873 H 0 0 0 0 0 0 4.2573 1.9360 -0.4214 H 0 0 0 0 0 0 3.3380 -0.1967 -0.5655 H 0 0 0 0 0 0 1.3728 -1.6916 -0.3125 H 0 0 0 0 0 0 0.7517 3.2706 -0.0863 H 0 0 0 0 0 0 -1.7208 2.1335 1.2139 H 0 0 0 0 0 0 -1.9456 2.4545 -0.5142 H 0 0 0 0 0 0 -2.8649 0.3586 -0.8953 H 0 0 0 0 0 0 -3.1525 0.2493 0.8301 H 0 0 0 0 0 0 -1.4849 -1.4948 -0.6874 H 0 0 0 0 0 0 -1.3229 -1.2810 1.0647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00250997 > 31.1361 > 9.3005e-05 > 1 > ZINC00250997-556 $$$$ ZINC00251012 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0500 1.8994 0.4146 C 0 0 0 0 0 0 0.8433 3.2919 0.4156 C 0 0 0 0 0 0 -0.1326 3.8668 -0.4312 C 0 0 0 0 0 0 -0.9126 3.0253 -1.2555 C 0 0 0 0 0 0 -0.7149 1.6249 -1.2661 C 0 0 0 0 0 0 0.2780 1.0723 -0.4240 C 0 0 0 0 0 0 -1.5297 0.7544 -2.1394 N 0 3 0 0 0 0 -1.3358 -0.4565 -2.0916 O 0 0 0 0 0 0 -2.3573 1.2812 -2.8758 O 0 5 0 0 0 0 -0.3847 5.3471 -0.4327 C 0 0 0 0 0 0 -1.5185 5.7800 -0.6247 O 0 0 0 0 0 0 0.7204 6.0998 -0.3006 N 0 0 0 0 0 0 0.8509 7.5136 -0.2357 C 0 0 0 0 0 0 -0.2320 8.3902 0.0542 C 0 0 0 0 0 0 -0.0334 9.7864 0.1237 C 0 0 0 0 0 0 1.2599 10.2887 -0.0928 C 0 0 0 0 0 0 2.3232 9.4402 -0.3666 C 0 0 0 0 0 0 2.1457 8.0482 -0.4402 C 0 0 0 0 0 0 3.6044 10.2043 -0.5604 C 0 0 0 0 0 0 3.2336 11.6530 -0.1608 C 0 0 0 0 0 0 1.6905 11.7293 -0.0675 C 0 0 0 0 0 0 1.7953 1.4617 1.0638 H 0 0 0 0 0 0 1.4281 3.9085 1.0839 H 0 0 0 0 0 0 -1.6736 3.4634 -1.8877 H 0 0 0 0 0 0 0.4438 0.0043 -0.4144 H 0 0 0 0 0 0 1.5801 5.5779 -0.2837 H 0 0 0 0 0 0 -1.2279 8.0139 0.2337 H 0 0 0 0 0 0 -0.8586 10.4489 0.3402 H 0 0 0 0 0 0 2.9899 7.4103 -0.6565 H 0 0 0 0 0 0 4.4086 9.7997 0.0551 H 0 0 0 0 0 0 3.9025 10.1470 -1.6078 H 0 0 0 0 0 0 3.6442 11.8487 0.8305 H 0 0 0 0 0 0 3.6557 12.4007 -0.8329 H 0 0 0 0 0 0 1.2659 12.2465 -0.9285 H 0 0 0 0 0 0 1.3553 12.2302 0.8414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00251012 > 26.9874 > 0.000110481 > 1 > ZINC00251012-557 $$$$ ZINC00252220 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6661 -0.1399 0.5591 C 0 0 0 0 0 0 1.3223 -0.8738 0.3644 C 0 0 1 0 0 0 1.4844 -1.5566 -0.4712 H 0 0 0 0 0 0 1.0008 -1.7493 1.5969 C 0 0 0 0 0 0 -0.2592 -2.6103 1.3908 C 0 0 0 0 0 0 -1.4645 -1.7366 1.0030 C 0 0 0 0 0 0 -1.1640 -0.8565 -0.2251 C 0 0 0 0 0 0 0.0832 -0.0390 0.0004 C 0 0 0 0 0 0 -0.0479 1.2411 -0.1160 N 0 0 0 0 0 0 0.9731 2.0980 0.0950 N 0 0 0 0 0 0 0.8792 3.4286 -0.0189 C 0 0 0 0 0 0 -0.1529 4.0244 -0.3357 O 0 0 0 0 0 0 2.1512 4.2286 0.2681 C 0 0 0 0 0 0 1.9344 5.6570 0.1113 N 0 0 0 0 0 0 2.8013 6.6694 0.2755 C 0 0 0 0 0 0 4.1429 6.4388 0.6521 C 0 0 0 0 0 0 5.0279 7.5224 0.8163 C 0 0 0 0 0 0 4.5776 8.8385 0.6055 C 0 0 0 0 0 0 3.2421 9.0728 0.2303 C 0 0 0 0 0 0 2.3557 7.9904 0.0656 C 0 0 0 0 0 0 5.4289 9.8783 0.7636 F 0 0 0 0 0 0 2.6462 0.5318 1.4182 H 0 0 0 0 0 0 3.4641 -0.8597 0.7452 H 0 0 0 0 0 0 2.9582 0.4150 -0.3334 H 0 0 0 0 0 0 1.8450 -2.4020 1.8232 H 0 0 0 0 0 0 0.8647 -1.1135 2.4736 H 0 0 0 0 0 0 -0.0757 -3.3495 0.6095 H 0 0 0 0 0 0 -0.4819 -3.1716 2.2992 H 0 0 0 0 0 0 -2.3319 -2.3665 0.8030 H 0 0 0 0 0 0 -1.7392 -1.0998 1.8458 H 0 0 0 0 0 0 -2.0208 -0.2143 -0.4379 H 0 0 0 0 0 0 -1.0282 -1.4851 -1.1056 H 0 0 0 0 0 0 1.8469 1.6705 0.3579 H 0 0 0 0 0 0 2.4797 4.0197 1.2870 H 0 0 0 0 0 0 2.9374 3.9025 -0.4140 H 0 0 0 0 0 0 0.9723 5.8491 -0.1595 H 0 0 0 0 0 0 4.5069 5.4366 0.8183 H 0 0 0 0 0 0 6.0535 7.3479 1.1041 H 0 0 0 0 0 0 2.9003 10.0841 0.0694 H 0 0 0 0 0 0 1.3330 8.1850 -0.2227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00252220 > 2_S_8_4_1_3 > 4.80737 > 7.11313e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00252220-558 $$$$ ZINC00257145 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.7728 5.8798 2.2331 C 0 0 0 0 0 0 -5.4255 5.4471 2.3530 O 0 0 0 0 0 0 -4.8582 4.7926 1.2783 C 0 0 0 0 0 0 -5.5261 4.5255 0.0583 C 0 0 0 0 0 0 -4.8557 3.8589 -0.9849 C 0 0 0 0 0 0 -3.5202 3.4466 -0.8189 C 0 0 0 0 0 0 -2.8442 3.6904 0.3964 C 0 0 0 0 0 0 -3.5208 4.3754 1.4320 C 0 0 0 0 0 0 -2.9088 4.6625 2.6152 O 0 0 0 0 0 0 -1.3974 3.2519 0.5706 C 0 0 0 0 0 0 -1.0716 1.9977 -0.0981 N 0 0 0 0 0 0 0.1376 1.4130 -0.1913 C 0 0 0 0 0 0 1.3021 2.0322 0.3099 C 0 0 0 0 0 0 2.5529 1.3954 0.1978 C 0 0 0 0 0 0 2.6634 0.1244 -0.4194 C 0 0 0 0 0 0 1.4930 -0.4894 -0.9189 C 0 0 0 0 0 0 0.2431 0.1497 -0.8048 C 0 0 0 0 0 0 1.5760 -2.0384 -1.6802 Cl 0 0 0 0 0 0 3.8544 -0.5566 -0.5638 O 0 0 0 0 0 0 5.0407 0.0418 -0.0638 C 0 0 0 0 0 0 -6.8899 6.5990 1.4213 H 0 0 0 0 0 0 -7.4488 5.0389 2.0720 H 0 0 0 0 0 0 -7.0763 6.3736 3.1562 H 0 0 0 0 0 0 -6.5488 4.8273 -0.1051 H 0 0 0 0 0 0 -5.3658 3.6672 -1.9179 H 0 0 0 0 0 0 -3.0121 2.9513 -1.6336 H 0 0 0 0 0 0 -3.5381 5.1134 3.1627 H 0 0 0 0 0 0 -1.1731 3.1454 1.6330 H 0 0 0 0 0 0 -0.7586 4.0496 0.1898 H 0 0 0 0 0 0 -1.8770 1.4499 -0.3646 H 0 0 0 0 0 0 1.2546 2.9996 0.7874 H 0 0 0 0 0 0 3.4146 1.9072 0.5961 H 0 0 0 0 0 0 -0.6318 -0.3458 -1.1974 H 0 0 0 0 0 0 4.9841 0.2004 1.0139 H 0 0 0 0 0 0 5.8846 -0.6212 -0.2546 H 0 0 0 0 0 0 5.2490 0.9905 -0.5602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00257145 > 7.27469 > 3.84398e-05 > 1 > ZINC00257145-559 $$$$ ZINC00257180 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.6833 -3.2245 -1.3318 C 0 0 0 0 0 0 7.0369 -3.6100 -1.2593 C 0 0 0 0 0 0 7.7726 -3.4425 -0.0624 C 0 0 0 0 0 0 7.1237 -2.8791 1.0615 C 0 0 0 0 0 0 5.7705 -2.4930 0.9905 C 0 0 0 0 0 0 5.0462 -2.6672 -0.2056 C 0 0 0 0 0 0 3.5942 -2.2442 -0.2777 C 0 0 0 0 0 0 3.4393 -0.8105 -0.1126 N 0 0 0 0 0 0 2.2920 -0.1065 -0.0821 C 0 0 0 0 0 0 1.0322 -0.7370 -0.1834 C 0 0 0 0 0 0 -0.1493 0.0277 -0.1421 C 0 0 0 0 0 0 -0.0867 1.4257 0.0024 C 0 0 0 0 0 0 1.1762 2.0677 0.0814 C 0 0 0 0 0 0 2.3542 1.2962 0.0511 C 0 0 0 0 0 0 1.2770 3.4362 0.1968 O 0 0 0 0 0 0 0.0864 4.1432 -0.1327 C 0 0 0 0 0 0 -1.1152 3.4702 0.5489 C 0 0 0 0 0 0 -1.2597 2.1431 0.0553 O 0 0 0 0 0 0 9.1918 -3.8471 0.0120 N 0 3 0 0 0 0 9.7882 -3.6776 1.0710 O 0 0 0 0 0 0 9.7090 -4.3338 -0.9887 O 0 5 0 0 0 0 5.1382 -3.3554 -2.2558 H 0 0 0 0 0 0 7.5136 -4.0362 -2.1305 H 0 0 0 0 0 0 7.6664 -2.7410 1.9857 H 0 0 0 0 0 0 5.2853 -2.0624 1.8554 H 0 0 0 0 0 0 3.0391 -2.7652 0.5041 H 0 0 0 0 0 0 3.1645 -2.5485 -1.2335 H 0 0 0 0 0 0 4.3066 -0.2939 -0.0698 H 0 0 0 0 0 0 0.9517 -1.8081 -0.2893 H 0 0 0 0 0 0 -1.1099 -0.4600 -0.2126 H 0 0 0 0 0 0 3.3063 1.7998 0.1236 H 0 0 0 0 0 0 0.1847 5.1758 0.2024 H 0 0 0 0 0 0 -0.0441 4.1653 -1.2157 H 0 0 0 0 0 0 -0.9863 3.4511 1.6320 H 0 0 0 0 0 0 -2.0301 4.0255 0.3418 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00257180 > 16.5761 > 0.000121437 > 1 > ZINC00257180-560 $$$$ ZINC00257645 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.3085 0.5642 0.2589 C 0 0 0 0 0 0 -6.8435 0.7325 -0.0036 C 0 0 0 0 0 0 -6.0347 1.8872 0.2131 C 0 0 0 0 0 0 -4.7984 1.4769 -0.1912 C 0 0 0 0 0 0 -4.8970 0.1772 -0.6299 N 0 0 0 0 0 0 -4.1636 -0.3718 -1.0539 H 0 0 0 0 0 0 -6.1566 -0.2881 -0.5087 N 0 0 0 0 0 0 -3.5725 2.3057 -0.1650 C 0 0 0 0 0 0 -3.6412 3.5345 -0.1480 O 0 0 0 0 0 0 -2.4152 1.6296 -0.0956 N 0 0 0 0 0 0 -1.1911 2.2144 -0.0907 N 0 0 0 0 0 0 -0.1134 1.5160 0.0491 C 0 0 0 0 0 0 -0.1235 0.0078 0.2266 C 0 0 0 0 0 0 1.1914 2.2315 0.0355 C 0 0 0 0 0 0 2.4160 1.5215 0.1152 C 0 0 0 0 0 0 3.6499 2.2024 0.1012 C 0 0 0 0 0 0 3.6829 3.6043 0.0073 C 0 0 0 0 0 0 2.4800 4.3262 -0.0727 C 0 0 0 0 0 0 1.2460 3.6463 -0.0588 C 0 0 0 0 0 0 4.8688 4.2552 -0.0059 F 0 0 0 0 0 0 -8.8440 0.3275 -0.6604 H 0 0 0 0 0 0 -8.4873 -0.2444 0.9674 H 0 0 0 0 0 0 -8.7426 1.4738 0.6732 H 0 0 0 0 0 0 -6.3061 2.8581 0.6019 H 0 0 0 0 0 0 -2.4271 0.6291 -0.0011 H 0 0 0 0 0 0 0.3640 -0.2649 1.1630 H 0 0 0 0 0 0 -1.1136 -0.4417 0.2518 H 0 0 0 0 0 0 0.4194 -0.4743 -0.5868 H 0 0 0 0 0 0 2.4365 0.4452 0.1879 H 0 0 0 0 0 0 4.5769 1.6516 0.1624 H 0 0 0 0 0 0 2.5054 5.4035 -0.1446 H 0 0 0 0 0 0 0.3389 4.2314 -0.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00257645 > 13.8469 > 5.31843e-05 > 1 > ZINC00257645-561 $$$$ ZINC00257645 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.3719 0.6222 0.0422 C 0 0 0 0 0 0 -6.8893 0.7750 0.0349 C 0 0 0 0 0 0 -6.1001 1.8900 0.0548 C 0 0 0 0 0 0 -4.7668 1.3852 0.0335 C 0 0 0 0 0 0 -4.7332 0.0534 0.0025 N 0 0 0 0 0 0 -6.3199 -1.2748 -0.0165 H 0 0 0 0 0 0 -6.0336 -0.3040 0.0038 N 0 0 0 0 0 0 -3.5844 2.3144 0.0462 C 0 0 0 0 0 0 -3.7106 3.5404 0.0754 O 0 0 0 0 0 0 -2.4148 1.6661 0.0227 N 0 0 0 0 0 0 -1.1903 2.2512 0.0273 N 0 0 0 0 0 0 -0.1139 1.5373 0.0030 C 0 0 0 0 0 0 -0.1304 0.0186 -0.0319 C 0 0 0 0 0 0 1.1958 2.2439 0.0097 C 0 0 0 0 0 0 2.4161 1.5226 -0.0159 C 0 0 0 0 0 0 3.6549 2.1947 -0.0095 C 0 0 0 0 0 0 3.6970 3.5991 0.0226 C 0 0 0 0 0 0 2.4986 4.3323 0.0483 C 0 0 0 0 0 0 1.2598 3.6610 0.0419 C 0 0 0 0 0 0 4.8876 4.2418 0.0287 F 0 0 0 0 0 0 -8.7139 0.0998 -0.8514 H 0 0 0 0 0 0 -8.7009 0.0591 0.9158 H 0 0 0 0 0 0 -8.8618 1.5958 0.0682 H 0 0 0 0 0 0 -6.4085 2.9255 0.0810 H 0 0 0 0 0 0 -2.4614 0.6575 -0.0002 H 0 0 0 0 0 0 0.3885 -0.3860 0.8372 H 0 0 0 0 0 0 -1.1234 -0.4269 -0.0349 H 0 0 0 0 0 0 0.3756 -0.3454 -0.9263 H 0 0 0 0 0 0 2.4286 0.4440 -0.0408 H 0 0 0 0 0 0 4.5782 1.6349 -0.0291 H 0 0 0 0 0 0 2.5308 5.4114 0.0729 H 0 0 0 0 0 0 0.3559 4.2538 0.0622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00257645 > 25.1381 > 0.000116673 > 1 > ZINC00257645-562 $$$$ ZINC00257739 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.1118 1.6403 -0.6696 C 0 0 0 0 0 0 7.7894 0.9784 -0.4316 C 0 0 0 0 0 0 7.4298 -0.3829 -0.6594 C 0 0 0 0 0 0 6.1217 -0.4238 -0.2752 C 0 0 0 0 0 0 5.7602 0.8300 0.1610 N 0 0 0 0 0 0 4.8744 1.0948 0.5679 H 0 0 0 0 0 0 6.7852 1.6999 0.0575 N 0 0 0 0 0 0 5.2536 -1.6217 -0.3283 C 0 0 0 0 0 0 5.7355 -2.7517 -0.3973 O 0 0 0 0 0 0 3.9361 -1.3753 -0.3692 N 0 0 0 0 0 0 2.9674 -2.3244 -0.4059 N 0 0 0 0 0 0 1.7431 -1.9614 -0.5807 C 0 0 0 0 0 0 1.2983 -0.5935 -0.9006 C 0 0 0 0 0 0 1.8658 0.2636 -1.8079 C 0 0 0 0 0 0 1.1433 1.4505 -1.8171 N 0 0 0 0 0 0 0.0754 1.3486 -0.9311 C 0 0 0 0 0 0 0.1471 0.0497 -0.3426 C 0 0 0 0 0 0 -0.8497 -0.2959 0.6019 C 0 0 0 0 0 0 -1.8724 0.6115 0.9461 C 0 0 0 0 0 0 -1.9202 1.8874 0.3530 C 0 0 0 0 0 0 -0.9425 2.2574 -0.5887 C 0 0 0 0 0 0 1.4475 2.6056 -2.6384 C 0 0 0 0 0 0 9.5174 2.0442 0.2580 H 0 0 0 0 0 0 9.8391 0.9361 -1.0728 H 0 0 0 0 0 0 9.0145 2.4629 -1.3778 H 0 0 0 0 0 0 8.0241 -1.2000 -1.0425 H 0 0 0 0 0 0 3.6023 -0.4260 -0.3973 H 0 0 0 0 0 0 0.9675 -2.7217 -0.4794 H 0 0 0 0 0 0 2.7192 0.1196 -2.4578 H 0 0 0 0 0 0 -0.8255 -1.2690 1.0694 H 0 0 0 0 0 0 -2.6245 0.3282 1.6702 H 0 0 0 0 0 0 -2.7069 2.5798 0.6205 H 0 0 0 0 0 0 -0.9740 3.2329 -1.0495 H 0 0 0 0 0 0 0.6230 2.7930 -3.3272 H 0 0 0 0 0 0 1.5862 3.4819 -2.0041 H 0 0 0 0 0 0 2.3586 2.4393 -3.2141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00257739 > 21.5383 > 5.70621e-05 > 1 > ZINC00257739-563 $$$$ ZINC00257868 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3730 2.8138 -1.0897 C 0 0 0 0 0 0 0.4912 2.2410 0.0349 C 0 0 0 0 0 0 -0.2197 2.3765 1.2565 O 0 0 0 0 0 0 0.3708 1.9194 2.4147 C 0 0 0 0 0 0 1.6628 1.3210 2.4703 C 0 0 0 0 0 0 2.2073 0.8749 3.6957 C 0 0 0 0 0 0 1.4459 1.0340 4.8663 C 0 0 0 0 0 0 0.1787 1.6189 4.8172 C 0 0 0 0 0 0 -0.3750 2.0679 3.6057 C 0 0 0 0 0 0 -0.3752 1.6642 6.1721 C 0 0 0 0 0 0 -1.5268 2.1823 6.4437 N 0 0 0 0 0 0 -1.9663 2.2790 7.7166 N 0 0 0 0 0 0 0.6380 1.0347 7.0507 C 0 0 0 0 0 0 1.7325 0.6723 6.2524 C 0 0 0 0 0 0 2.8639 0.0528 6.8099 C 0 0 0 0 0 0 2.8785 -0.2086 8.1967 C 0 0 0 0 0 0 1.7678 0.1373 9.0164 C 0 0 0 0 0 0 0.6412 0.7589 8.4337 C 0 0 0 0 0 0 1.7062 -0.0963 10.3730 O 0 0 0 0 0 0 2.8059 -0.7404 10.9996 C 0 0 0 0 0 0 2.4883 -0.8943 12.4879 C 0 0 0 0 0 0 0.1322 2.7322 -2.0520 H 0 0 0 0 0 0 -1.3215 2.2811 -1.1615 H 0 0 0 0 0 0 -0.5934 3.8668 -0.9135 H 0 0 0 0 0 0 0.7060 1.1904 -0.1667 H 0 0 0 0 0 0 1.4372 2.7827 0.0824 H 0 0 0 0 0 0 2.2594 1.1917 1.5807 H 0 0 0 0 0 0 3.1861 0.4208 3.7311 H 0 0 0 0 0 0 -1.3562 2.5195 3.5914 H 0 0 0 0 0 0 -1.2467 2.3339 8.4285 H 0 0 0 0 0 0 -2.8080 2.8332 7.8404 H 0 0 0 0 0 0 3.7037 -0.2216 6.1891 H 0 0 0 0 0 0 3.7548 -0.6850 8.6085 H 0 0 0 0 0 0 -0.2033 0.9970 9.0586 H 0 0 0 0 0 0 2.9746 -1.7236 10.5573 H 0 0 0 0 0 0 3.7143 -0.1483 10.8781 H 0 0 0 0 0 0 3.3066 -1.3861 13.0137 H 0 0 0 0 0 0 2.3250 0.0775 12.9542 H 0 0 0 0 0 0 1.5879 -1.4914 12.6343 H 0 0 0 0 0 0 1 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 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 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 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 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00257868 > 49.1873 > 9.75291e-05 > 1 > ZINC00257868-564 $$$$ ZINC00258382 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.0344 5.0365 -0.8610 C 0 0 0 0 0 0 2.7835 3.5977 -0.4584 C 0 0 0 0 0 0 3.8637 2.7126 -0.2826 C 0 0 0 0 0 0 3.6248 1.3762 0.0842 C 0 0 0 0 0 0 2.3073 0.9124 0.2820 C 0 0 0 0 0 0 1.2141 1.7990 0.1153 C 0 0 0 0 0 0 1.4649 3.1400 -0.2660 C 0 0 0 0 0 0 -0.0988 1.2834 0.2997 N 0 0 0 0 0 0 -1.2522 1.9352 0.5222 C 0 0 0 0 0 0 -1.3598 3.1441 0.7122 O 0 0 0 0 0 0 -2.4574 1.0462 0.6426 C 0 0 0 0 0 0 -2.6034 -0.1037 -0.1655 C 0 0 0 0 0 0 -3.7538 -0.9063 -0.0483 C 0 0 0 0 0 0 -4.7716 -0.5717 0.8660 C 0 0 0 0 0 0 -4.6482 0.5834 1.6780 C 0 0 0 0 0 0 -3.4893 1.3854 1.5457 C 0 0 0 0 0 0 -5.6948 0.9662 2.6479 N 0 3 0 0 0 0 -5.7347 2.1381 3.0111 O 0 0 0 0 0 0 -6.4569 0.1047 3.0719 O 0 5 0 0 0 0 -5.8640 -1.3698 0.9256 F 0 0 0 0 0 0 2.0894 -0.5378 0.6806 C 0 0 0 0 0 0 4.0230 5.3669 -0.5409 H 0 0 0 0 0 0 2.9703 5.1411 -1.9442 H 0 0 0 0 0 0 2.2965 5.6992 -0.4075 H 0 0 0 0 0 0 4.8786 3.0534 -0.4305 H 0 0 0 0 0 0 4.4647 0.7091 0.2135 H 0 0 0 0 0 0 0.6545 3.8360 -0.4238 H 0 0 0 0 0 0 -0.1714 0.2810 0.3098 H 0 0 0 0 0 0 -1.8496 -0.3695 -0.8933 H 0 0 0 0 0 0 -3.8695 -1.7823 -0.6701 H 0 0 0 0 0 0 -3.3873 2.2758 2.1519 H 0 0 0 0 0 0 1.5317 -1.0674 -0.0919 H 0 0 0 0 0 0 3.0378 -1.0571 0.8218 H 0 0 0 0 0 0 1.5374 -0.5977 1.6191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00258382 > 15.8046 > 0.000175553 > 1 > ZINC00258382-565 $$$$ ZINC00258914 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.7944 3.8059 6.3089 C 0 0 0 0 0 0 5.9315 4.7350 5.6756 O 0 0 0 0 0 0 5.3087 4.3765 4.5501 C 0 0 0 0 0 0 5.4335 3.2797 4.0085 O 0 0 0 0 0 0 4.5378 5.4491 4.1372 N 0 0 0 0 0 0 3.7059 5.5596 2.9892 C 0 0 0 0 0 0 3.2306 6.8460 2.6602 C 0 0 0 0 0 0 2.3981 7.0356 1.5411 C 0 0 0 0 0 0 2.0229 5.9380 0.7398 C 0 0 0 0 0 0 2.4767 4.6471 1.0697 C 0 0 0 0 0 0 3.3177 4.4587 2.1864 C 0 0 0 0 0 0 2.1266 3.5935 0.3153 N 0 0 0 0 0 0 0.9254 3.0932 -0.0247 C 0 0 0 0 0 0 0.8099 1.6869 -0.0585 C 0 0 0 0 0 0 -0.4077 1.0703 -0.3969 C 0 0 0 0 0 0 -1.5274 1.8595 -0.7069 C 0 0 0 0 0 0 -1.4215 3.2617 -0.6801 C 0 0 0 0 0 0 -0.2043 3.8977 -0.3468 C 0 0 0 0 0 0 -0.2117 5.4276 -0.3593 C 0 0 0 0 0 0 1.1414 6.1447 -0.4760 C 0 0 0 0 0 0 7.6128 3.5222 5.6458 H 0 0 0 0 0 0 7.2214 4.2475 7.2090 H 0 0 0 0 0 0 6.2509 2.9044 6.5951 H 0 0 0 0 0 0 4.6273 6.2608 4.7259 H 0 0 0 0 0 0 3.5063 7.7017 3.2591 H 0 0 0 0 0 0 2.0520 8.0295 1.2999 H 0 0 0 0 0 0 3.6441 3.4584 2.4227 H 0 0 0 0 0 0 2.8131 2.8598 0.3976 H 0 0 0 0 0 0 1.6569 1.0614 0.1817 H 0 0 0 0 0 0 -0.4810 -0.0070 -0.4154 H 0 0 0 0 0 0 -2.4663 1.3913 -0.9652 H 0 0 0 0 0 0 -2.2908 3.8558 -0.9206 H 0 0 0 0 0 0 -0.7212 5.7666 0.5429 H 0 0 0 0 0 0 -0.8312 5.7473 -1.1975 H 0 0 0 0 0 0 0.9726 7.2117 -0.6205 H 0 0 0 0 0 0 1.6735 5.7969 -1.3623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00258914 > -10.3503 > 0.000107171 > 1 > ZINC00258914-566 $$$$ ZINC00259547 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.5907 4.3126 -5.8111 C 0 0 0 0 0 0 -6.4060 4.1030 -4.3224 C 0 0 0 0 0 0 -5.8950 5.1437 -3.5185 C 0 0 0 0 0 0 -5.7249 4.9482 -2.1339 C 0 0 0 0 0 0 -6.0673 3.7132 -1.5512 C 0 0 0 0 0 0 -6.5810 2.6732 -2.3493 C 0 0 0 0 0 0 -6.7498 2.8678 -3.7340 C 0 0 0 0 0 0 -5.8486 3.4726 0.1797 S 0 0 0 0 0 0 -4.3075 2.6061 0.1748 C 0 0 0 0 0 0 -3.1051 3.3349 0.1308 C 0 0 0 0 0 0 -1.8691 2.6592 0.1203 C 0 0 0 0 0 0 -1.8255 1.2438 0.1562 C 0 0 0 0 0 0 -3.0393 0.5207 0.2051 C 0 0 0 0 0 0 -4.2760 1.1937 0.2157 C 0 0 0 0 0 0 -5.4170 0.4908 0.2740 N 0 0 0 0 0 0 -0.5378 0.4935 0.1444 C 0 0 0 0 0 0 -0.4649 -0.7356 0.1878 O 0 0 0 0 0 0 0.5393 1.2971 0.0829 O 0 0 0 0 0 0 1.8331 0.7201 0.0636 C 0 0 0 0 0 0 -5.8636 5.0271 -6.1978 H 0 0 0 0 0 0 -6.4626 3.3761 -6.3547 H 0 0 0 0 0 0 -7.5910 4.6948 -6.0155 H 0 0 0 0 0 0 -5.6323 6.0948 -3.9583 H 0 0 0 0 0 0 -5.3344 5.7451 -1.5186 H 0 0 0 0 0 0 -6.8363 1.7238 -1.9016 H 0 0 0 0 0 0 -7.1422 2.0636 -4.3394 H 0 0 0 0 0 0 -3.1327 4.4138 0.1012 H 0 0 0 0 0 0 -0.9598 3.2417 0.0834 H 0 0 0 0 0 0 -3.0155 -0.5597 0.2308 H 0 0 0 0 0 0 -5.3930 -0.4368 0.6691 H 0 0 0 0 0 0 -6.2386 1.0326 0.5115 H 0 0 0 0 0 0 1.9556 0.0700 -0.8037 H 0 0 0 0 0 0 2.5891 1.5034 0.0123 H 0 0 0 0 0 0 2.0102 0.1333 0.9660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00259547 > -6.65079 > 9.46695e-05 > 1 > ZINC00259547-567 $$$$ ZINC00261578 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9641 7.8909 0.2966 C 0 0 0 0 0 0 3.5625 7.3279 0.2167 C 0 0 0 0 0 0 2.4572 8.0746 0.6616 C 0 0 0 0 0 0 1.1748 7.5008 0.5682 C 0 0 0 0 0 0 1.0458 6.1978 0.0494 C 0 0 0 0 0 0 2.2166 5.5478 -0.3902 C 0 0 0 0 0 0 3.4493 6.0874 -0.2959 N 0 0 0 0 0 0 -0.3067 5.5642 -0.0770 C 0 0 0 0 0 0 -1.3049 6.2577 -0.2668 O 0 0 0 0 0 0 -0.3481 4.2354 0.1088 N 0 0 0 0 0 0 -1.4781 3.4875 0.0326 N 0 0 0 0 0 0 -1.4296 2.2221 0.2756 C 0 0 0 0 0 0 -0.2538 1.4738 0.7603 C 0 0 0 0 0 0 0.0941 0.2595 0.1316 C 0 0 0 0 0 0 1.2094 -0.4809 0.5724 C 0 0 0 0 0 0 1.9820 -0.0151 1.6569 C 0 0 0 0 0 0 1.6288 1.1866 2.2992 C 0 0 0 0 0 0 0.5144 1.9261 1.8580 C 0 0 0 0 0 0 3.3891 -0.9085 2.2450 S 0 0 0 0 0 0 3.6699 -2.3298 1.1533 C 0 0 0 0 0 0 5.4041 7.6623 1.2670 H 0 0 0 0 0 0 5.5998 7.4618 -0.4786 H 0 0 0 0 0 0 4.9548 8.9728 0.1656 H 0 0 0 0 0 0 2.5818 9.0696 1.0635 H 0 0 0 0 0 0 0.3054 8.0525 0.8972 H 0 0 0 0 0 0 2.1755 4.5576 -0.8205 H 0 0 0 0 0 0 0.4956 3.7239 0.3162 H 0 0 0 0 0 0 -2.3370 1.6434 0.0977 H 0 0 0 0 0 0 -0.4891 -0.1078 -0.7011 H 0 0 0 0 0 0 1.4548 -1.4025 0.0688 H 0 0 0 0 0 0 2.2125 1.5379 3.1382 H 0 0 0 0 0 0 0.2442 2.8348 2.3779 H 0 0 0 0 0 0 2.8188 -3.0104 1.1796 H 0 0 0 0 0 0 3.8314 -2.0004 0.1268 H 0 0 0 0 0 0 4.5540 -2.8783 1.4786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00261578 > -12.457 > 0.000117317 > 1 > ZINC00261578-568 $$$$ ZINC00262378 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.6933 -0.5586 0.2590 C 0 0 0 0 0 0 0.2488 -0.0089 -0.8167 C 0 0 2 0 0 0 1.2763 -0.2810 -0.5687 H 0 0 0 0 0 0 0.1661 1.5083 -0.8960 C 0 0 0 0 0 0 -0.7662 2.1388 -1.7489 C 0 0 0 0 0 0 -0.8422 3.5442 -1.8061 C 0 0 0 0 0 0 0.0087 4.3337 -1.0034 C 0 0 0 0 0 0 0.9423 3.7069 -0.1556 C 0 0 0 0 0 0 1.0191 2.3013 -0.0990 C 0 0 0 0 0 0 -0.0420 5.7037 -1.0458 O 0 0 0 0 0 0 -1.2514 6.3057 -0.8097 C 0 0 0 0 0 0 -1.7950 7.1660 -1.7828 C 0 0 0 0 0 0 -3.0332 7.7989 -1.5575 C 0 0 0 0 0 0 -3.7388 7.5787 -0.3543 C 0 0 0 0 0 0 -3.1870 6.7238 0.6236 C 0 0 0 0 0 0 -1.9483 6.0915 0.3984 C 0 0 0 0 0 0 -5.0712 8.2660 -0.0952 C 0 0 1 0 0 0 -5.6639 7.6237 0.5585 H 0 0 0 0 0 0 -4.8699 9.6263 0.5802 C 0 0 0 0 0 0 -5.8175 8.4688 -1.2774 O 0 0 0 0 0 0 -0.0699 -0.6365 -2.0414 O 0 0 0 0 0 0 -1.7321 -0.3135 0.0337 H 0 0 0 0 0 0 -0.6151 -1.6421 0.3476 H 0 0 0 0 0 0 -0.4599 -0.1310 1.2346 H 0 0 0 0 0 0 -1.4228 1.5416 -2.3652 H 0 0 0 0 0 0 -1.5555 4.0169 -2.4654 H 0 0 0 0 0 0 1.5996 4.3103 0.4528 H 0 0 0 0 0 0 1.7371 1.8343 0.5587 H 0 0 0 0 0 0 -1.2612 7.3372 -2.7059 H 0 0 0 0 0 0 -3.4455 8.4540 -2.3114 H 0 0 0 0 0 0 -3.7112 6.5500 1.5516 H 0 0 0 0 0 0 -1.5316 5.4377 1.1504 H 0 0 0 0 0 0 -4.3294 9.5161 1.5208 H 0 0 0 0 0 0 -4.2900 10.2979 -0.0542 H 0 0 0 0 0 0 -5.8208 10.1106 0.8021 H 0 0 0 0 0 0 -6.6712 8.7999 -1.0467 H 0 0 0 0 0 0 0.1010 -1.5621 -1.9645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00262378 > 2_R_21_4_1_3 > 17_R_20_14_19_18 > -3.92552 > 0.000133473 > 1 > 2_R_21_4_1_3 > 17_R_20_14_19_18 > 2_R_21_4_1_3 > 17_R_20_14_19_18 > ZINC00262378-569 $$$$ ZINC00262587 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8275 8.8269 0.0504 C 0 0 0 0 0 0 -2.4790 8.0661 0.0871 C 0 0 0 0 0 0 -2.0998 7.6006 -1.3397 C 0 0 0 0 0 0 -2.6792 6.2338 -1.7291 C 0 0 2 0 0 0 -2.3847 5.2822 -0.6384 N 0 0 0 0 0 0 -2.5623 5.5857 0.6786 C 0 0 0 0 0 0 -2.6195 4.7092 1.5489 O 0 0 0 0 0 0 -2.5835 6.9099 1.0172 N 0 0 0 0 0 0 -2.7546 7.2342 2.4451 C 0 0 0 0 0 0 -2.1065 3.9249 -0.9809 C 0 0 0 0 0 0 -3.1778 3.0980 -1.3858 C 0 0 0 0 0 0 -2.9484 1.7573 -1.7428 C 0 0 0 0 0 0 -1.6437 1.2331 -1.7036 C 0 0 0 0 0 0 -0.5629 2.0487 -1.3106 C 0 0 0 0 0 0 -0.7847 3.4034 -0.9460 C 0 0 0 0 0 0 0.3229 4.2003 -0.5675 C 0 0 0 0 0 0 1.6221 3.6581 -0.5452 C 0 0 0 0 0 0 1.8314 2.3137 -0.9027 C 0 0 0 0 0 0 0.7408 1.5110 -1.2852 C 0 0 0 0 0 0 -2.0971 5.8090 -3.0977 C 0 0 0 0 0 0 -4.0748 6.3601 -1.9346 O 0 0 0 0 0 0 -1.3686 9.0418 0.5526 C 0 0 0 0 0 0 -4.0594 9.3078 1.0002 H 0 0 0 0 0 0 -3.8212 9.6156 -0.7024 H 0 0 0 0 0 0 -4.6625 8.1637 -0.1758 H 0 0 0 0 0 0 -2.3517 8.3624 -2.0793 H 0 0 0 0 0 0 -1.0128 7.5081 -1.3952 H 0 0 0 0 0 0 -3.5875 6.6725 2.8725 H 0 0 0 0 0 0 -1.8549 6.9630 2.9988 H 0 0 0 0 0 0 -2.9634 8.2822 2.6452 H 0 0 0 0 0 0 -4.1817 3.4980 -1.4176 H 0 0 0 0 0 0 -3.7753 1.1312 -2.0445 H 0 0 0 0 0 0 -1.4772 0.2016 -1.9780 H 0 0 0 0 0 0 0.1918 5.2338 -0.2863 H 0 0 0 0 0 0 2.4589 4.2741 -0.2494 H 0 0 0 0 0 0 2.8280 1.8970 -0.8826 H 0 0 0 0 0 0 0.9102 0.4797 -1.5587 H 0 0 0 0 0 0 -2.5541 4.8930 -3.4745 H 0 0 0 0 0 0 -2.2575 6.5755 -3.8564 H 0 0 0 0 0 0 -1.0215 5.6374 -3.0380 H 0 0 0 0 0 0 -4.2391 7.0794 -2.5263 H 0 0 0 0 0 0 -0.4198 8.5246 0.7025 H 0 0 0 0 0 0 -1.1986 9.8243 -0.1881 H 0 0 0 0 0 0 -1.6095 9.5517 1.4847 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 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00262587 > 4_S_21_5_3_20 > 67.6372 > 6.77981e-05 > 1 > 4_S_21_5_3_20 > 4_S_21_5_3_20 > ZINC00262587-570 $$$$ ZINC00263250 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.9713 4.8059 -0.2058 C 0 0 0 0 0 0 -5.0702 4.2338 0.8695 C 0 0 0 0 0 0 -5.4299 4.3407 2.2268 C 0 0 0 0 0 0 -4.5908 3.8111 3.2258 C 0 0 0 0 0 0 -3.3767 3.1667 2.8802 C 0 0 0 0 0 0 -3.0206 3.0646 1.5159 C 0 0 0 0 0 0 -3.8641 3.5970 0.5164 C 0 0 0 0 0 0 -1.8635 2.4506 1.2126 N 0 0 0 0 0 0 -1.2466 2.2729 -0.0879 C 0 0 0 0 0 0 0.0366 1.4712 -0.0092 C 0 0 0 0 0 0 1.2440 2.0100 -0.4959 C 0 0 0 0 0 0 2.4352 1.2610 -0.4172 C 0 0 0 0 0 0 2.4370 -0.0358 0.1486 C 0 0 0 0 0 0 1.2194 -0.5675 0.6345 C 0 0 0 0 0 0 0.0279 0.1803 0.5565 C 0 0 0 0 0 0 3.6868 -0.8196 0.2309 N 0 3 0 0 0 0 3.6381 -1.9383 0.7330 O 0 0 0 0 0 0 4.7168 -0.3163 -0.2073 O 0 5 0 0 0 0 -2.5021 2.6236 3.8027 O 0 0 0 0 0 0 -2.8371 2.7134 5.1790 C 0 0 0 0 0 0 -5.9277 4.2001 -1.1115 H 0 0 0 0 0 0 -7.0091 4.8359 0.1275 H 0 0 0 0 0 0 -5.6613 5.8208 -0.4557 H 0 0 0 0 0 0 -6.3510 4.8299 2.5096 H 0 0 0 0 0 0 -4.9026 3.9133 4.2530 H 0 0 0 0 0 0 -3.5933 3.5212 -0.5256 H 0 0 0 0 0 0 -1.3309 2.1478 2.0184 H 0 0 0 0 0 0 -1.0491 3.2512 -0.5287 H 0 0 0 0 0 0 -1.9400 1.7549 -0.7522 H 0 0 0 0 0 0 1.2624 3.0007 -0.9272 H 0 0 0 0 0 0 3.3544 1.6871 -0.7929 H 0 0 0 0 0 0 1.1969 -1.5556 1.0712 H 0 0 0 0 0 0 -0.8969 -0.2355 0.9318 H 0 0 0 0 0 0 -2.0530 2.2418 5.7712 H 0 0 0 0 0 0 -2.9150 3.7519 5.5035 H 0 0 0 0 0 0 -3.7714 2.1941 5.3967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00263250 > 9.43329 > 0.000120822 > 1 > ZINC00263250-571 $$$$ ZINC00263280 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.2662 -1.7997 3.4517 C 0 0 0 0 0 0 8.5652 -2.3964 2.1989 O 0 0 0 0 0 0 7.8240 -2.0255 1.0964 C 0 0 0 0 0 0 6.7667 -1.0843 1.1434 C 0 0 0 0 0 0 6.0450 -0.7440 -0.0187 C 0 0 0 0 0 0 6.3790 -1.3528 -1.2540 C 0 0 0 0 0 0 7.4236 -2.2986 -1.2969 C 0 0 0 0 0 0 8.1533 -2.6392 -0.1328 C 0 0 0 0 0 0 9.1868 -3.5532 -0.1206 O 0 0 0 0 0 0 9.5335 -4.2037 -1.3339 C 0 0 0 0 0 0 5.6557 -1.0429 -2.4982 N 0 3 0 0 0 0 5.2333 -1.9906 -3.1523 O 0 0 0 0 0 0 5.5707 0.1303 -2.8447 O 0 5 0 0 0 0 4.8892 0.2318 0.1011 C 0 0 0 0 0 0 3.6017 -0.4370 0.0325 N 0 0 0 0 0 0 2.3868 0.1391 -0.0291 C 0 0 0 0 0 0 1.2446 -0.6874 -0.0568 C 0 0 0 0 0 0 -0.0436 -0.1213 -0.1204 C 0 0 0 0 0 0 -0.1987 1.2774 -0.1569 C 0 0 0 0 0 0 0.9374 2.1083 -0.1302 C 0 0 0 0 0 0 2.2259 1.5427 -0.0666 C 0 0 0 0 0 0 8.4026 -0.7179 3.4214 H 0 0 0 0 0 0 7.2485 -2.0292 3.7701 H 0 0 0 0 0 0 8.9441 -2.1954 4.2079 H 0 0 0 0 0 0 6.4829 -0.6141 2.0720 H 0 0 0 0 0 0 7.6459 -2.7496 -2.2516 H 0 0 0 0 0 0 9.8665 -3.4899 -2.0885 H 0 0 0 0 0 0 10.3567 -4.8934 -1.1482 H 0 0 0 0 0 0 8.6992 -4.7859 -1.7274 H 0 0 0 0 0 0 4.9630 0.9994 -0.6692 H 0 0 0 0 0 0 4.9552 0.7600 1.0536 H 0 0 0 0 0 0 3.6214 -1.4438 0.1118 H 0 0 0 0 0 0 1.3432 -1.7627 -0.0327 H 0 0 0 0 0 0 -0.9129 -0.7620 -0.1432 H 0 0 0 0 0 0 -1.1868 1.7120 -0.2074 H 0 0 0 0 0 0 0.8222 3.1818 -0.1606 H 0 0 0 0 0 0 3.0796 2.2028 -0.0494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 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 37 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00263280 > 12.3923 > 8.13144e-05 > 1 > ZINC00263280-572 $$$$ ZINC00264282 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5530 1.0542 0.0030 C 0 0 0 0 0 0 1.1986 1.6920 0.0107 C 0 0 0 0 0 0 0.8201 3.0158 0.0064 C 0 0 0 0 0 0 -0.6166 3.0739 0.0181 C 0 0 0 0 0 0 -1.5931 4.1009 0.0205 C 0 0 0 0 0 0 -2.9708 3.7990 0.0336 C 0 0 0 0 0 0 -3.4054 2.4599 0.0447 C 0 0 0 0 0 0 -2.4598 1.4180 0.0426 C 0 0 0 0 0 0 -1.0883 1.7277 0.0295 C 0 0 0 0 0 0 0.0398 0.9287 0.0246 N 0 0 0 0 0 0 0.0410 -0.0798 0.0302 H 0 0 0 0 0 0 1.6908 4.2003 -0.0074 C 0 0 0 0 0 0 2.9712 4.1072 -0.0176 N 0 0 0 0 0 0 3.6799 5.2639 -0.0299 N 0 0 0 0 0 0 5.0655 5.3295 -0.0418 C 0 0 0 0 0 0 5.7007 6.3806 -0.0530 O 0 0 0 0 0 0 5.6078 4.0790 -0.0393 O 0 0 0 0 0 0 7.0116 3.8003 -0.0495 C 0 0 0 0 0 0 7.7049 4.3379 1.2196 C 0 0 0 0 0 0 7.0795 2.2640 -0.0415 C 0 0 0 0 0 0 7.6836 4.3236 -1.3359 C 0 0 0 0 0 0 3.1148 1.3509 -0.8835 H 0 0 0 0 0 0 3.1294 1.3607 0.8766 H 0 0 0 0 0 0 2.4886 -0.0337 0.0096 H 0 0 0 0 0 0 -1.2797 5.1332 0.0121 H 0 0 0 0 0 0 -3.6986 4.5989 0.0352 H 0 0 0 0 0 0 -4.4628 2.2338 0.0547 H 0 0 0 0 0 0 -2.7886 0.3901 0.0511 H 0 0 0 0 0 0 1.2103 5.1797 -0.0089 H 0 0 0 0 0 0 3.1780 6.1380 -0.0306 H 0 0 0 0 0 0 7.2046 3.9857 2.1220 H 0 0 0 0 0 0 8.7442 4.0129 1.2685 H 0 0 0 0 0 0 7.7101 5.4274 1.2515 H 0 0 0 0 0 0 6.5787 1.8422 -0.9137 H 0 0 0 0 0 0 8.1103 1.9090 -0.0480 H 0 0 0 0 0 0 6.5933 1.8520 0.8436 H 0 0 0 0 0 0 7.6882 5.4127 -1.3800 H 0 0 0 0 0 0 8.7220 3.9980 -1.3984 H 0 0 0 0 0 0 7.1684 3.9614 -2.2258 H 0 0 0 0 0 0 1 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 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 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 10 1 0 0 0 10 11 1 0 0 0 12 13 2 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 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 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 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00264282 > 4.11283 > 0.000140729 > 1 > ZINC00264282-573 $$$$ ZINC00264285 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.0817 5.8045 -1.3127 C 0 0 0 0 0 0 6.2644 5.5545 -0.0282 C 0 0 0 0 0 0 5.0592 6.5094 -0.0111 C 0 0 0 0 0 0 7.1070 5.7904 1.2426 C 0 0 0 0 0 0 5.6691 4.2527 -0.0295 O 0 0 0 0 0 0 6.3638 3.0827 -0.0429 C 0 0 0 0 0 0 7.5877 2.9798 -0.0555 O 0 0 0 0 0 0 5.5006 1.9967 -0.0404 N 0 0 0 0 0 0 4.1428 2.0931 -0.0265 N 0 0 0 0 0 0 3.4717 0.9967 -0.0261 C 0 0 0 0 0 0 2.0333 0.9650 -0.0121 C 0 0 0 0 0 0 1.3763 -0.2108 -0.0127 N 0 0 0 0 0 0 1.8145 -1.1154 -0.0226 H 0 0 0 0 0 0 0.0240 0.0810 0.0024 C 0 0 0 0 0 0 -1.1455 -0.6993 0.0092 C 0 0 0 0 0 0 -2.3965 -0.0499 0.0256 C 0 0 0 0 0 0 -2.4643 1.3599 0.0348 C 0 0 0 0 0 0 -1.2826 2.1325 0.0278 C 0 0 0 0 0 0 -0.0199 1.5065 0.0115 C 0 0 0 0 0 0 1.2523 2.0477 0.0022 N 0 0 0 0 0 0 6.4852 5.6076 -2.2039 H 0 0 0 0 0 0 7.4254 6.8376 -1.3658 H 0 0 0 0 0 0 7.9671 5.1709 -1.3634 H 0 0 0 0 0 0 4.4403 6.3480 0.8724 H 0 0 0 0 0 0 5.3743 7.5531 -0.0084 H 0 0 0 0 0 0 4.4229 6.3577 -0.8838 H 0 0 0 0 0 0 7.9931 5.1564 1.2688 H 0 0 0 0 0 0 7.4518 6.8229 1.3002 H 0 0 0 0 0 0 6.5282 5.5837 2.1431 H 0 0 0 0 0 0 5.9240 1.0825 -0.0496 H 0 0 0 0 0 0 3.9968 0.0407 -0.0367 H 0 0 0 0 0 0 -1.0943 -1.7773 0.0022 H 0 0 0 0 0 0 -3.3093 -0.6312 0.0311 H 0 0 0 0 0 0 -3.4271 1.8526 0.0473 H 0 0 0 0 0 0 -1.3275 3.2105 0.0348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC00264285 > 5.17443 > 0.000217028 > 1 > ZINC00264285-574 $$$$ ZINC00265009 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.0845 2.2132 -0.3469 C 0 0 0 0 0 0 -0.7285 2.1354 1.0199 C 0 0 0 0 0 0 -2.0689 2.5279 1.3817 C 0 0 0 0 0 0 -2.2214 2.3073 2.7335 C 0 0 0 0 0 0 -1.0329 1.7827 3.1863 N 0 0 0 0 0 0 -0.8714 1.4508 4.1268 H 0 0 0 0 0 0 -0.1175 1.6812 2.1635 C 0 0 0 0 0 0 1.2301 1.1304 2.4390 C 0 0 0 0 0 0 1.8180 0.4567 1.5968 O 0 0 0 0 0 0 1.7574 1.5055 3.6163 N 0 0 0 0 0 0 2.9930 1.1285 4.2072 C 0 0 0 0 0 0 3.6964 -0.0501 3.8570 C 0 0 0 0 0 0 4.9069 -0.3726 4.5009 C 0 0 0 0 0 0 5.4213 0.4707 5.5025 C 0 0 0 0 0 0 4.7222 1.6371 5.8636 C 0 0 0 0 0 0 3.5114 1.9624 5.2217 C 0 0 0 0 0 0 6.9024 0.0736 6.2910 Cl 0 0 0 0 0 0 -3.3657 2.5072 3.6796 C 0 0 0 0 0 0 -3.1838 3.0946 0.5601 C 0 0 0 0 0 0 -4.1862 3.6119 1.0525 O 0 0 0 0 0 0 -3.0774 2.9985 -0.9550 C 0 0 0 0 0 0 0.9936 2.0641 -0.2916 H 0 0 0 0 0 0 -0.2491 3.1908 -0.7979 H 0 0 0 0 0 0 -0.4910 1.4449 -1.0042 H 0 0 0 0 0 0 1.2272 2.2147 4.0940 H 0 0 0 0 0 0 3.3245 -0.7248 3.0998 H 0 0 0 0 0 0 5.4412 -1.2703 4.2264 H 0 0 0 0 0 0 5.1183 2.2819 6.6343 H 0 0 0 0 0 0 2.9923 2.8639 5.5129 H 0 0 0 0 0 0 -3.6155 3.5653 3.7647 H 0 0 0 0 0 0 -4.2552 1.9844 3.3264 H 0 0 0 0 0 0 -3.1374 2.1361 4.6787 H 0 0 0 0 0 0 -2.7400 2.0061 -1.2503 H 0 0 0 0 0 0 -4.0523 3.1766 -1.4079 H 0 0 0 0 0 0 -2.3820 3.7456 -1.3338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00265009 > 22.6102 > 0.000118622 > 1 > ZINC00265009-575 $$$$ ZINC00265241 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2618 1.1247 2.6401 C 0 0 0 0 0 0 -0.5790 0.5732 1.6377 O 0 0 0 0 0 0 -0.0912 -0.4701 0.8756 C 0 0 0 0 0 0 1.1770 -1.0699 1.0782 C 0 0 0 0 0 0 1.6034 -2.1325 0.2592 C 0 0 0 0 0 0 0.7720 -2.6050 -0.7717 C 0 0 0 0 0 0 -0.4888 -2.0179 -0.9827 C 0 0 0 0 0 0 -0.9268 -0.9565 -0.1554 C 0 0 0 0 0 0 -2.1741 -0.3008 -0.3152 N 0 0 0 0 0 0 -3.3071 -0.7193 -0.8966 C 0 0 0 0 0 0 -3.4183 -1.7683 -1.5331 O 0 0 0 0 0 0 -4.4340 0.2607 -0.7749 C 0 0 0 0 0 0 -5.5110 0.3200 -1.7127 C 0 0 0 0 0 0 -6.4239 1.2709 -1.4391 C 0 0 0 0 0 0 -6.0523 2.1766 -0.0137 S 0 0 0 0 0 0 -4.6064 1.2062 0.2305 C 0 0 0 0 0 0 -3.8350 1.4813 1.3584 N 0 0 0 0 0 0 -7.5403 1.3663 -2.3973 C 0 0 0 0 0 0 -7.1255 0.3420 -3.4859 C 0 0 0 0 0 0 -5.8759 -0.4194 -2.9542 C 0 0 0 0 0 0 0.4993 0.3894 3.4099 H 0 0 0 0 0 0 1.1869 1.5162 2.2145 H 0 0 0 0 0 0 -0.2538 1.9537 3.1247 H 0 0 0 0 0 0 1.8436 -0.7343 1.8571 H 0 0 0 0 0 0 2.5717 -2.5842 0.4204 H 0 0 0 0 0 0 1.0998 -3.4169 -1.4048 H 0 0 0 0 0 0 -1.1009 -2.3922 -1.7894 H 0 0 0 0 0 0 -2.2804 0.5682 0.1984 H 0 0 0 0 0 0 -3.3937 0.7330 1.8785 H 0 0 0 0 0 0 -4.1836 2.2053 1.9731 H 0 0 0 0 0 0 -8.4789 1.0847 -1.9190 H 0 0 0 0 0 0 -7.6409 2.3755 -2.7981 H 0 0 0 0 0 0 -7.9393 -0.3345 -3.7485 H 0 0 0 0 0 0 -6.8517 0.8807 -4.3938 H 0 0 0 0 0 0 -6.1168 -1.4582 -2.7254 H 0 0 0 0 0 0 -5.0627 -0.4191 -3.6809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00265241 > 39.4137 > 6.0824e-05 > 1 > ZINC00265241-576 $$$$ ZINC00265802 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.7435 1.3432 0.2224 C 0 0 0 0 0 0 -1.3675 1.9630 0.0930 C 0 0 0 0 0 0 -1.2301 3.3540 -0.0762 C 0 0 0 0 0 0 0.0497 3.9263 -0.2026 C 0 0 0 0 0 0 1.2097 3.1203 -0.1606 C 0 0 0 0 0 0 1.0689 1.7230 0.0404 C 0 0 0 0 0 0 -0.2162 1.1535 0.1504 C 0 0 0 0 0 0 2.1572 0.8910 0.1265 O 0 0 0 0 0 0 2.8651 0.8621 1.3050 C 0 0 0 0 0 0 2.2317 0.8964 2.5682 C 0 0 0 0 0 0 2.9997 0.8701 3.7484 C 0 0 0 0 0 0 4.4032 0.8021 3.6708 C 0 0 0 0 0 0 5.0512 0.7582 2.4151 C 0 0 0 0 0 0 4.2690 0.7847 1.2382 C 0 0 0 0 0 0 6.5219 0.6890 2.3346 N 0 3 0 0 0 0 7.0409 0.6740 1.2231 O 0 0 0 0 0 0 7.1594 0.6532 3.3824 O 0 5 0 0 0 0 2.3954 0.9108 4.9447 N 0 0 0 0 0 0 2.5858 3.7646 -0.3205 C 0 0 0 0 0 0 2.6776 4.6417 -1.5804 C 0 0 0 0 0 0 2.9799 4.5453 0.9420 C 0 0 0 0 0 0 -3.0548 1.3321 1.2671 H 0 0 0 0 0 0 -3.4798 1.9081 -0.3502 H 0 0 0 0 0 0 -2.7458 0.3177 -0.1484 H 0 0 0 0 0 0 -2.1041 3.9884 -0.1142 H 0 0 0 0 0 0 0.1344 4.9946 -0.3333 H 0 0 0 0 0 0 -0.3089 0.0863 0.2892 H 0 0 0 0 0 0 1.1543 0.9479 2.6256 H 0 0 0 0 0 0 4.9943 0.7822 4.5750 H 0 0 0 0 0 0 4.7467 0.7521 0.2696 H 0 0 0 0 0 0 2.9176 0.9286 5.8096 H 0 0 0 0 0 0 1.3926 1.0048 5.0291 H 0 0 0 0 0 0 3.3215 2.9732 -0.4573 H 0 0 0 0 0 0 3.6907 5.0199 -1.7188 H 0 0 0 0 0 0 2.4181 4.0689 -2.4715 H 0 0 0 0 0 0 2.0126 5.5036 -1.5329 H 0 0 0 0 0 0 2.9766 3.8965 1.8185 H 0 0 0 0 0 0 3.9810 4.9665 0.8488 H 0 0 0 0 0 0 2.2894 5.3663 1.1361 H 0 0 0 0 0 0 1 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 19 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 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 18 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 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 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 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00265802 > 6.33705 > 0.000125179 > 1 > ZINC00265802-577 $$$$ ZINC00265805 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.4301 1.1341 0.5198 C 0 0 0 0 0 0 -1.5145 2.0233 0.3518 C 0 0 0 0 0 0 -1.2356 3.3463 -0.0324 C 0 0 0 0 0 0 0.0682 3.7752 -0.2460 C 0 0 0 0 0 0 1.1588 2.9034 -0.0839 C 0 0 0 0 0 0 0.9008 1.5688 0.3108 C 0 0 0 0 0 0 1.9280 0.6768 0.4819 O 0 0 0 0 0 0 2.8867 0.9835 1.4134 C 0 0 0 0 0 0 2.5441 1.2279 2.7605 C 0 0 0 0 0 0 3.5464 1.5340 3.7012 C 0 0 0 0 0 0 4.8936 1.5904 3.2966 C 0 0 0 0 0 0 5.2514 1.3408 1.9513 C 0 0 0 0 0 0 4.2360 1.0349 1.0164 C 0 0 0 0 0 0 6.6634 1.3998 1.5301 N 0 3 0 0 0 0 6.9249 1.1900 0.3499 O 0 0 0 0 0 0 7.5116 1.6586 2.3779 O 0 5 0 0 0 0 3.2192 1.7711 4.9799 N 0 0 0 0 0 0 0.1160 5.2225 -0.6518 C 0 0 0 0 0 0 -1.3713 5.5939 -0.8663 C 0 0 0 0 0 0 -2.2277 4.4519 -0.2676 C 0 0 0 0 0 0 -0.6159 0.1112 0.8120 H 0 0 0 0 0 0 -2.5303 1.6932 0.5127 H 0 0 0 0 0 0 2.1691 3.2441 -0.2549 H 0 0 0 0 0 0 1.5067 1.1799 3.0586 H 0 0 0 0 0 0 5.6645 1.8246 4.0166 H 0 0 0 0 0 0 4.4885 0.8389 -0.0157 H 0 0 0 0 0 0 3.9111 2.0117 5.6759 H 0 0 0 0 0 0 2.2581 1.7630 5.2923 H 0 0 0 0 0 0 0.5586 5.8079 0.1549 H 0 0 0 0 0 0 0.7116 5.3645 -1.5543 H 0 0 0 0 0 0 -1.5602 5.6335 -1.9398 H 0 0 0 0 0 0 -1.6271 6.5737 -0.4623 H 0 0 0 0 0 0 -3.0245 4.1362 -0.9419 H 0 0 0 0 0 0 -2.6711 4.7460 0.6843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00265805 > 17.8426 > 7.50855e-05 > 1 > ZINC00265805-578 $$$$ ZINC00268518 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4377 4.4920 -0.3198 C 0 0 0 0 0 0 -1.1922 3.6407 -0.1542 C 0 0 0 0 0 0 -1.3143 2.2466 0.0166 C 0 0 0 0 0 0 -0.1671 1.4319 0.1801 C 0 0 0 0 0 0 1.1160 2.0316 0.1506 C 0 0 0 0 0 0 1.2338 3.4262 -0.0225 C 0 0 0 0 0 0 0.0891 4.2281 -0.1716 C 0 0 0 0 0 0 0.2365 5.5728 -0.3356 O 0 0 0 0 0 0 2.3777 1.1995 0.3112 C 0 0 0 0 0 0 -0.2405 0.0198 0.3335 N 0 0 0 0 0 0 -1.2749 -0.7513 0.7079 C 0 0 0 0 0 0 -2.3652 -0.3355 1.0944 O 0 0 0 0 0 0 -0.9730 -2.2234 0.7340 C 0 0 0 0 0 0 -0.1434 -2.8185 -0.2469 C 0 0 0 0 0 0 0.1153 -4.2038 -0.2140 C 0 0 0 0 0 0 -0.4585 -5.0062 0.7899 C 0 0 0 0 0 0 -1.2972 -4.4255 1.7588 C 0 0 0 0 0 0 -1.5577 -3.0409 1.7272 C 0 0 0 0 0 0 -0.0835 -6.9892 0.8335 Br 0 0 0 0 0 0 -2.4208 5.0085 -1.2798 H 0 0 0 0 0 0 -3.3424 3.8843 -0.2822 H 0 0 0 0 0 0 -2.5002 5.2327 0.4778 H 0 0 0 0 0 0 -2.3035 1.8143 0.0125 H 0 0 0 0 0 0 2.2072 3.8943 -0.0413 H 0 0 0 0 0 0 -0.5900 6.0225 -0.4085 H 0 0 0 0 0 0 2.4787 0.4938 -0.5135 H 0 0 0 0 0 0 3.2685 1.8285 0.3220 H 0 0 0 0 0 0 2.3538 0.6449 1.2498 H 0 0 0 0 0 0 0.6199 -0.4795 0.1871 H 0 0 0 0 0 0 0.2876 -2.2251 -1.0405 H 0 0 0 0 0 0 0.7476 -4.6585 -0.9626 H 0 0 0 0 0 0 -1.7435 -5.0450 2.5229 H 0 0 0 0 0 0 -2.2103 -2.6017 2.4696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00268518 > -2.13532 > 0.000112102 > 1 > ZINC00268518-579 $$$$ ZINC00268704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6413 3.2772 2.8887 C 0 0 0 0 0 0 -0.6425 2.9878 2.0748 C 0 0 0 0 0 0 -0.6669 1.5099 1.5735 C 0 0 0 0 0 0 -0.0894 1.3027 0.1530 C 0 0 1 0 0 0 -0.1513 0.2532 -0.1410 H 0 0 0 0 0 0 -0.8680 2.1897 -0.8158 C 0 0 0 0 0 0 -0.2515 3.5451 -0.4899 C 0 0 1 0 0 0 -0.7959 4.0029 0.8946 C 0 0 0 0 0 0 1.2430 3.1833 -0.4457 C 0 0 0 0 0 0 1.2832 1.8060 0.0572 N 0 0 0 0 0 0 2.3693 1.1144 0.4719 C 0 0 0 0 0 0 2.2886 0.0020 0.9924 O 0 0 0 0 0 0 3.7180 1.7658 0.3379 C 0 0 0 0 0 0 4.2049 2.1990 -0.9165 C 0 0 0 0 0 0 5.4784 2.7923 -1.0212 C 0 0 0 0 0 0 6.2832 2.9422 0.1249 C 0 0 0 0 0 0 5.8150 2.4908 1.3740 C 0 0 0 0 0 0 4.5416 1.8972 1.4767 C 0 0 0 0 0 0 7.4935 3.5060 0.0257 N 0 0 0 0 0 0 -0.5544 4.6066 -1.5604 C 0 0 0 0 0 0 -1.8197 3.1882 3.0518 C 0 0 0 0 0 0 0.6297 4.2873 3.2997 H 0 0 0 0 0 0 0.7377 2.5914 3.7313 H 0 0 0 0 0 0 1.5546 3.1883 2.3080 H 0 0 0 0 0 0 -1.6951 1.1455 1.5566 H 0 0 0 0 0 0 -0.1531 0.8592 2.2830 H 0 0 0 0 0 0 -0.6650 1.8991 -1.8482 H 0 0 0 0 0 0 -1.9482 2.1537 -0.6654 H 0 0 0 0 0 0 -0.3502 4.9600 1.1695 H 0 0 0 0 0 0 -1.8565 4.2217 0.7597 H 0 0 0 0 0 0 1.8189 3.8779 0.1671 H 0 0 0 0 0 0 1.6646 3.2032 -1.4506 H 0 0 0 0 0 0 3.6089 2.0681 -1.8073 H 0 0 0 0 0 0 5.8303 3.1235 -1.9873 H 0 0 0 0 0 0 6.4241 2.5907 2.2604 H 0 0 0 0 0 0 4.1911 1.5428 2.4357 H 0 0 0 0 0 0 8.1386 3.4688 0.8015 H 0 0 0 0 0 0 7.9068 3.6770 -0.8792 H 0 0 0 0 0 0 -0.2140 4.2905 -2.5470 H 0 0 0 0 0 0 -1.6248 4.8022 -1.6327 H 0 0 0 0 0 0 -0.0607 5.5510 -1.3290 H 0 0 0 0 0 0 -2.7806 3.0030 2.5698 H 0 0 0 0 0 0 -1.7507 2.5107 3.9040 H 0 0 0 0 0 0 -1.8456 4.2058 3.4437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 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 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 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 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00268704 > 4_S_10_6_3_5 > 7_R_9_6_8_20 > 47.5556 > 7.46563e-05 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_20 > 4_S_10_6_3_5 > 7_R_9_6_8_20 > ZINC00268704-580 $$$$ ZINC00268708 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5941 2.6440 -1.4998 C 0 0 0 0 0 0 1.2338 2.2846 -0.0386 C 0 0 0 0 0 0 -0.0969 1.4716 0.0266 C 0 0 0 0 0 0 0.0867 -0.0648 0.0189 C 0 0 2 0 0 0 -0.8786 -0.5706 0.0825 H 0 0 0 0 0 0 0.9836 -0.4470 1.1941 C 0 0 0 0 0 0 2.3408 -0.0295 0.6398 C 0 0 2 0 0 0 2.4117 1.5253 0.6562 C 0 0 0 0 0 0 2.2626 -0.6014 -0.7861 C 0 0 0 0 0 0 0.8461 -0.5048 -1.1543 N 0 0 0 0 0 0 0.3021 -0.6817 -2.3802 C 0 0 0 0 0 0 -0.8853 -0.4609 -2.6173 O 0 0 0 0 0 0 1.2070 -1.1109 -3.5019 C 0 0 0 0 0 0 1.2658 -0.3371 -4.6809 C 0 0 0 0 0 0 2.0946 -0.7262 -5.7514 C 0 0 0 0 0 0 2.8591 -1.9052 -5.6581 C 0 0 0 0 0 0 2.7874 -2.6969 -4.4955 C 0 0 0 0 0 0 1.9584 -2.3058 -3.4255 C 0 0 0 0 0 0 3.6468 -2.2766 -6.6751 N 0 0 0 0 0 0 3.5143 -0.6260 1.4346 C 0 0 0 0 0 0 1.0178 3.6279 0.6889 C 0 0 0 0 0 0 0.7882 3.2004 -1.9799 H 0 0 0 0 0 0 2.4851 3.2713 -1.5446 H 0 0 0 0 0 0 1.7915 1.7786 -2.1255 H 0 0 0 0 0 0 -0.7654 1.7709 -0.7823 H 0 0 0 0 0 0 -0.6363 1.7243 0.9406 H 0 0 0 0 0 0 0.7183 0.0569 2.1249 H 0 0 0 0 0 0 0.9418 -1.5229 1.3733 H 0 0 0 0 0 0 2.4509 1.8281 1.7038 H 0 0 0 0 0 0 3.3633 1.8568 0.2382 H 0 0 0 0 0 0 2.5553 -1.6513 -0.7868 H 0 0 0 0 0 0 2.9202 -0.0755 -1.4794 H 0 0 0 0 0 0 0.6729 0.5631 -4.7617 H 0 0 0 0 0 0 2.1321 -0.1133 -6.6401 H 0 0 0 0 0 0 3.3594 -3.6097 -4.4157 H 0 0 0 0 0 0 1.8942 -2.9351 -2.5504 H 0 0 0 0 0 0 4.0642 -3.1955 -6.6911 H 0 0 0 0 0 0 3.5805 -1.8103 -7.5682 H 0 0 0 0 0 0 4.4711 -0.3537 0.9878 H 0 0 0 0 0 0 3.5170 -0.2690 2.4650 H 0 0 0 0 0 0 3.4647 -1.7149 1.4676 H 0 0 0 0 0 0 0.7537 3.4816 1.7371 H 0 0 0 0 0 0 1.9170 4.2448 0.6654 H 0 0 0 0 0 0 0.2129 4.2047 0.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 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 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 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 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00268708 > 4_R_10_6_3_5 > 7_S_9_6_8_20 > 47.5549 > 0.000118989 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_20 > 4_R_10_6_3_5 > 7_S_9_6_8_20 > ZINC00268708-581 $$$$ ZINC00269450 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.5225 5.9054 0.2889 C 0 0 0 0 0 0 -2.1258 4.5319 -0.0174 C 0 0 0 0 0 0 -1.1109 3.5465 0.0718 O 0 0 0 0 0 0 -1.4198 2.2569 -0.1617 C 0 0 0 0 0 0 -2.5509 1.8644 -0.4548 O 0 0 0 0 0 0 -0.2424 1.3672 -0.0267 C 0 0 0 0 0 0 1.0802 1.7765 0.2938 C 0 0 0 0 0 0 1.9134 0.7469 0.3364 N 0 0 0 0 0 0 1.1511 -0.3357 0.0466 N 0 0 0 0 0 0 -0.1717 0.0110 -0.1840 C 0 0 0 0 0 0 -1.1154 -0.9568 -0.5067 N 0 0 0 0 0 0 1.7764 -1.6500 0.0301 C 0 0 0 0 0 0 1.8974 -2.2062 -1.3810 C 0 0 0 0 0 0 1.3169 -3.4507 -1.7091 C 0 0 0 0 0 0 1.4299 -3.9603 -3.0179 C 0 0 0 0 0 0 2.1241 -3.2313 -4.0023 C 0 0 0 0 0 0 2.7082 -1.9922 -3.6779 C 0 0 0 0 0 0 2.5969 -1.4815 -2.3700 C 0 0 0 0 0 0 2.2596 -3.8572 -5.6036 Cl 0 0 0 0 0 0 -1.0967 5.9317 1.2922 H 0 0 0 0 0 0 -0.7315 6.1529 -0.4194 H 0 0 0 0 0 0 -2.2821 6.6847 0.2275 H 0 0 0 0 0 0 -2.5608 4.5262 -1.0181 H 0 0 0 0 0 0 -2.9253 4.3054 0.6897 H 0 0 0 0 0 0 1.4560 2.7698 0.4930 H 0 0 0 0 0 0 -2.0655 -0.6933 -0.7336 H 0 0 0 0 0 0 -0.8672 -1.9010 -0.7606 H 0 0 0 0 0 0 2.7689 -1.5860 0.4783 H 0 0 0 0 0 0 1.1869 -2.3160 0.6606 H 0 0 0 0 0 0 0.7855 -4.0220 -0.9618 H 0 0 0 0 0 0 0.9859 -4.9121 -3.2699 H 0 0 0 0 0 0 3.2410 -1.4339 -4.4335 H 0 0 0 0 0 0 3.0447 -0.5280 -2.1252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00269450 > 14.7834 > 0.000117923 > 1 > ZINC00269450-582 $$$$ ZINC00269608 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.8448 4.1166 1.2879 C 0 0 0 0 0 0 1.1883 3.5656 0.0134 C 0 0 0 0 0 0 1.8229 4.1565 -1.2544 C 0 0 0 0 0 0 1.2081 2.0434 -0.0111 C 0 0 0 0 0 0 -0.0038 1.3204 -0.0186 C 0 0 0 0 0 0 0.0077 -0.0878 -0.0431 C 0 0 0 0 0 0 1.2318 -0.7871 -0.0570 C 0 0 0 0 0 0 2.4444 -0.0678 -0.0553 C 0 0 0 0 0 0 2.4323 1.3401 -0.0308 C 0 0 0 0 0 0 1.2442 -2.3028 -0.0865 C 0 0 0 0 0 0 1.2390 -2.8734 -1.8110 S 0 0 0 0 0 0 1.2644 -4.6151 -1.5427 C 0 0 0 0 0 0 1.2567 -5.2076 -0.3405 N 0 0 0 0 0 0 1.2820 -6.5922 -0.4348 N 0 0 0 0 0 0 1.3052 -7.0001 -1.7034 C 0 0 0 0 0 0 1.2979 -5.7246 -2.9080 S 0 0 0 0 0 0 1.3328 -8.3324 -2.0633 N 0 0 0 0 0 0 2.9003 3.8505 1.3461 H 0 0 0 0 0 0 1.7753 5.2038 1.3277 H 0 0 0 0 0 0 1.3545 3.7227 2.1788 H 0 0 0 0 0 0 0.1445 3.8833 0.0273 H 0 0 0 0 0 0 1.3172 3.7904 -2.1485 H 0 0 0 0 0 0 1.7532 5.2444 -1.2590 H 0 0 0 0 0 0 2.8771 3.8922 -1.3392 H 0 0 0 0 0 0 -0.9502 1.8411 -0.0086 H 0 0 0 0 0 0 -0.9268 -0.6297 -0.0552 H 0 0 0 0 0 0 3.3878 -0.5938 -0.0769 H 0 0 0 0 0 0 3.3685 1.8786 -0.0302 H 0 0 0 0 0 0 2.1297 -2.6785 0.4281 H 0 0 0 0 0 0 0.3713 -2.6931 0.4385 H 0 0 0 0 0 0 1.1804 -9.0277 -1.3481 H 0 0 0 0 0 0 1.1543 -8.6102 -3.0159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC00269608 > -10.6573 > 0.000134186 > 1 > ZINC00269608-583 $$$$ ZINC00270572 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4352 -2.2796 -0.2154 C 0 0 0 0 0 0 0.8214 -0.8228 -0.0649 C 0 0 0 0 0 0 1.9575 -0.4652 0.6880 C 0 0 0 0 0 0 2.3161 0.8890 0.8294 C 0 0 0 0 0 0 1.5468 1.9022 0.2145 C 0 0 0 0 0 0 0.4032 1.5383 -0.5281 C 0 0 0 0 0 0 0.0434 0.1842 -0.6701 C 0 0 0 0 0 0 1.8444 3.2117 0.3426 N 0 0 0 0 0 0 3.0030 3.9550 0.3735 C 0 0 0 0 0 0 2.7935 5.2572 0.3745 N 0 0 0 0 0 0 3.9219 5.9405 0.3987 C 0 0 0 0 0 0 5.1527 5.4709 0.4161 N 0 0 0 0 0 0 5.1921 4.1471 0.4082 C 0 0 0 0 0 0 4.1575 3.3199 0.3879 N 0 0 0 0 0 0 6.7571 3.4236 0.4313 Cl 0 0 0 0 0 0 3.7386 7.3095 0.4037 N 0 0 0 0 0 0 4.6747 8.4339 0.4267 C 0 0 0 0 0 0 5.5767 8.4286 -0.8232 C 0 0 0 0 0 0 3.8516 9.7347 0.4208 C 0 0 0 0 0 0 5.5334 8.4127 1.7067 C 0 0 0 0 0 0 -0.2275 -2.5789 0.5969 H 0 0 0 0 0 0 -0.0800 -2.4511 -1.1610 H 0 0 0 0 0 0 1.3174 -2.9200 -0.1932 H 0 0 0 0 0 0 2.5605 -1.2253 1.1628 H 0 0 0 0 0 0 3.1876 1.1386 1.4166 H 0 0 0 0 0 0 -0.2072 2.2922 -1.0030 H 0 0 0 0 0 0 -0.8327 -0.0762 -1.2459 H 0 0 0 0 0 0 1.0489 3.8179 0.2370 H 0 0 0 0 0 0 2.7627 7.5577 0.3919 H 0 0 0 0 0 0 4.9897 8.4328 -1.7422 H 0 0 0 0 0 0 6.2255 9.3049 -0.8464 H 0 0 0 0 0 0 6.2275 7.5545 -0.8539 H 0 0 0 0 0 0 3.1970 9.8015 1.2910 H 0 0 0 0 0 0 4.4984 10.6132 0.4373 H 0 0 0 0 0 0 3.2271 9.8125 -0.4703 H 0 0 0 0 0 0 6.1830 7.5382 1.7487 H 0 0 0 0 0 0 6.1808 9.2885 1.7630 H 0 0 0 0 0 0 4.9152 8.4056 2.6050 H 0 0 0 0 0 0 1 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00270572 > -192.783 > 0.000139737 > 1 > ZINC00270572-584 $$$$ ZINC00271435 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0382 1.3438 0.4956 C 0 0 0 0 0 0 0.0723 -0.0569 0.5833 C 0 0 0 0 0 0 1.2909 -0.6959 0.2580 C 0 0 0 0 0 0 2.3994 0.0887 -0.1303 C 0 0 0 0 0 0 2.3017 1.4966 -0.2229 C 0 0 0 0 0 0 1.0690 2.1146 0.0916 C 0 0 0 0 0 0 3.4648 2.3076 -0.6397 N 0 3 0 0 0 0 4.5039 1.7256 -0.9337 O 0 0 0 0 0 0 3.3353 3.5274 -0.6778 O 0 5 0 0 0 0 1.4386 -2.1856 0.3629 C 0 0 0 0 0 0 2.5120 -2.6949 0.6744 O 0 0 0 0 0 0 0.3523 -2.8949 0.0293 N 0 0 0 0 0 0 0.2605 -4.3513 0.0263 C 0 0 0 0 0 0 0.6396 -4.8917 -1.3701 C 0 0 0 0 0 0 0.8907 -6.4087 -1.3832 C 0 0 0 0 0 0 -0.3527 -7.2866 -1.6095 C 0 0 0 0 0 0 -1.6388 -6.8547 -0.8837 C 0 0 0 0 0 0 -1.4336 -6.2612 0.5196 C 0 0 0 0 0 0 -1.1533 -4.7486 0.4922 C 0 0 0 0 0 0 -0.9704 1.8304 0.7455 H 0 0 0 0 0 0 -0.7803 -0.6316 0.9162 H 0 0 0 0 0 0 3.3371 -0.3998 -0.3596 H 0 0 0 0 0 0 0.9732 3.1894 0.0298 H 0 0 0 0 0 0 -0.4556 -2.3742 -0.2695 H 0 0 0 0 0 0 0.9736 -4.7433 0.7556 H 0 0 0 0 0 0 -0.1023 -4.6146 -2.1199 H 0 0 0 0 0 0 1.5692 -4.4106 -1.6795 H 0 0 0 0 0 0 1.3861 -6.7027 -0.4569 H 0 0 0 0 0 0 1.6090 -6.6394 -2.1711 H 0 0 0 0 0 0 -0.1023 -8.3066 -1.3141 H 0 0 0 0 0 0 -0.5654 -7.3402 -2.6782 H 0 0 0 0 0 0 -2.2903 -7.7267 -0.8096 H 0 0 0 0 0 0 -2.1869 -6.1438 -1.5033 H 0 0 0 0 0 0 -0.6573 -6.7982 1.0664 H 0 0 0 0 0 0 -2.3532 -6.4153 1.0857 H 0 0 0 0 0 0 -1.2994 -4.3622 1.5022 H 0 0 0 0 0 0 -1.9063 -4.2547 -0.1234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00271435 > 15.0816 > 0.000118711 > 1 > ZINC00271435-585 $$$$ ZINC00271538 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.5559 2.9354 1.5630 C 0 0 0 0 0 0 4.2054 2.2926 1.3027 C 0 0 0 0 0 0 3.8793 1.0831 1.9491 C 0 0 0 0 0 0 2.6359 0.4639 1.7251 C 0 0 0 0 0 0 1.6987 1.0470 0.8407 C 0 0 0 0 0 0 2.0245 2.2629 0.2032 C 0 0 0 0 0 0 3.2701 2.8877 0.4242 C 0 0 0 0 0 0 3.5880 4.1910 -0.2871 C 0 0 0 0 0 0 0.4156 0.4962 0.5754 N 0 0 0 0 0 0 -0.0505 -0.7415 0.8123 C 0 0 0 0 0 0 0.6193 -1.6853 1.2257 O 0 0 0 0 0 0 -1.4853 -0.9495 0.4224 C 0 0 0 0 0 0 -2.4524 0.0593 0.6238 C 0 0 0 0 0 0 -3.7937 -0.1647 0.2635 C 0 0 0 0 0 0 -4.1957 -1.3993 -0.2907 C 0 0 0 0 0 0 -3.2362 -2.4364 -0.4717 C 0 0 0 0 0 0 -1.8914 -2.1900 -0.1129 C 0 0 0 0 0 0 -3.5862 -3.7620 -1.0261 N 0 3 0 0 0 0 -2.7675 -4.3023 -1.7628 O 0 0 0 0 0 0 -4.6582 -4.2699 -0.7133 O 0 5 0 0 0 0 -5.6553 -1.5661 -0.6855 C 0 0 0 0 0 0 5.4299 3.9304 1.9899 H 0 0 0 0 0 0 6.1498 2.3453 2.2615 H 0 0 0 0 0 0 6.1221 3.0232 0.6357 H 0 0 0 0 0 0 4.5817 0.6183 2.6256 H 0 0 0 0 0 0 2.4241 -0.4558 2.2494 H 0 0 0 0 0 0 1.3163 2.7230 -0.4702 H 0 0 0 0 0 0 3.7789 4.9840 0.4363 H 0 0 0 0 0 0 4.4706 4.0760 -0.9167 H 0 0 0 0 0 0 2.7635 4.5116 -0.9242 H 0 0 0 0 0 0 -0.2373 1.1042 0.1108 H 0 0 0 0 0 0 -2.1793 1.0065 1.0673 H 0 0 0 0 0 0 -4.5185 0.6219 0.4200 H 0 0 0 0 0 0 -1.1578 -2.9739 -0.2468 H 0 0 0 0 0 0 -6.1687 -2.2180 0.0222 H 0 0 0 0 0 0 -6.1783 -0.6095 -0.6982 H 0 0 0 0 0 0 -5.7428 -2.0001 -1.6821 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00271538 > 22.2736 > 9.8277e-05 > 1 > ZINC00271538-586 $$$$ ZINC00271772 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3051 3.1730 0.3258 C 0 0 0 0 0 0 -2.5683 3.7922 0.3978 C 0 0 0 0 0 0 -3.7293 3.0107 0.5420 C 0 0 0 0 0 0 -3.6287 1.6093 0.6143 C 0 0 0 0 0 0 -2.3663 0.9884 0.5425 C 0 0 0 0 0 0 -1.1994 1.7663 0.3980 C 0 0 0 0 0 0 -0.0095 1.1474 0.3323 N 0 0 0 0 0 0 1.3174 1.7220 0.1868 C 0 0 0 0 0 0 2.4011 0.6423 0.1575 C 0 0 0 0 0 0 2.0766 -0.5434 0.2540 O 0 0 0 0 0 0 3.6647 1.0661 0.0249 N 0 0 0 0 0 0 4.7414 0.2439 -0.0126 N 0 0 0 0 0 0 5.9267 0.7311 -0.1474 C 0 0 0 0 0 0 6.2633 2.2064 -0.2779 C 0 0 0 0 0 0 7.3591 2.6010 0.7326 C 0 0 0 0 0 0 8.5888 1.6783 0.6468 C 0 0 0 0 0 0 8.1777 0.2054 0.8256 C 0 0 0 0 0 0 7.0948 -0.2199 -0.1854 C 0 0 0 0 0 0 -4.9419 3.6071 0.6110 F 0 0 0 0 0 0 -0.4263 3.7893 0.2153 H 0 0 0 0 0 0 -2.6508 4.8671 0.3428 H 0 0 0 0 0 0 -4.5219 1.0131 0.7249 H 0 0 0 0 0 0 -2.3040 -0.0886 0.5994 H 0 0 0 0 0 0 0.0401 0.1323 0.3874 H 0 0 0 0 0 0 1.3648 2.2986 -0.7379 H 0 0 0 0 0 0 1.5135 2.4000 1.0184 H 0 0 0 0 0 0 3.8583 2.0510 -0.0485 H 0 0 0 0 0 0 6.6265 2.3926 -1.2891 H 0 0 0 0 0 0 5.4028 2.8590 -0.1429 H 0 0 0 0 0 0 6.9503 2.5631 1.7438 H 0 0 0 0 0 0 7.6612 3.6355 0.5655 H 0 0 0 0 0 0 9.3194 1.9568 1.4076 H 0 0 0 0 0 0 9.0825 1.8086 -0.3174 H 0 0 0 0 0 0 7.8048 0.0530 1.8400 H 0 0 0 0 0 0 9.0509 -0.4399 0.7235 H 0 0 0 0 0 0 6.7709 -1.2419 0.0199 H 0 0 0 0 0 0 7.5161 -0.2274 -1.1909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00271772 > -0.942876 > 9.04098e-05 > 1 > ZINC00271772-587 $$$$ ZINC00271980 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0053 3.6252 -0.7234 C 0 0 0 0 0 0 1.0812 2.1481 -0.3956 C 0 0 0 0 0 0 -0.0652 1.4681 0.0641 C 0 0 0 0 0 0 -0.0032 0.0912 0.3608 C 0 0 0 0 0 0 1.2155 -0.6000 0.2017 C 0 0 0 0 0 0 2.3746 0.0732 -0.2382 C 0 0 0 0 0 0 2.2973 1.4506 -0.5477 C 0 0 0 0 0 0 3.5650 -0.6481 -0.3826 N 0 0 0 0 0 0 4.5475 -0.3146 0.3551 C 0 0 0 0 0 0 5.8939 -0.9404 0.3228 C 0 0 0 0 0 0 6.8298 -0.5384 1.3022 C 0 0 0 0 0 0 8.1236 -1.0891 1.3369 C 0 0 0 0 0 0 8.5046 -2.0535 0.3889 C 0 0 0 0 0 0 7.5880 -2.4639 -0.5954 C 0 0 0 0 0 0 6.2913 -1.9148 -0.6357 C 0 0 0 0 0 0 5.4540 -2.3486 -1.6230 O 0 0 0 0 0 0 9.4328 -0.4909 2.7516 Br 0 0 0 0 0 0 1.3035 -1.9319 0.4730 O 0 0 0 0 0 0 -1.2391 -0.6430 0.8435 C 0 0 0 0 0 0 1.2153 4.2197 0.1660 H 0 0 0 0 0 0 1.7280 3.8923 -1.4950 H 0 0 0 0 0 0 0.0129 3.8917 -1.0882 H 0 0 0 0 0 0 -0.9967 2.0026 0.1829 H 0 0 0 0 0 0 3.1708 1.9740 -0.9078 H 0 0 0 0 0 0 4.4266 0.4903 1.0876 H 0 0 0 0 0 0 6.5635 0.1995 2.0450 H 0 0 0 0 0 0 9.4984 -2.4756 0.4170 H 0 0 0 0 0 0 7.8807 -3.2034 -1.3271 H 0 0 0 0 0 0 4.6105 -1.9070 -1.5871 H 0 0 0 0 0 0 2.1750 -2.2137 0.2337 H 0 0 0 0 0 0 -1.4903 -1.4462 0.1504 H 0 0 0 0 0 0 -1.0527 -1.0854 1.8223 H 0 0 0 0 0 0 -2.0985 0.0219 0.9248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00271980 > -6.95467 > 0.000135259 > 1 > ZINC00271980-588 $$$$ ZINC00272213 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.8801 5.4086 -0.8724 C 0 0 0 0 0 0 4.9840 4.3446 0.2254 C 0 0 0 0 0 0 3.7977 3.4004 0.2142 C 0 0 0 0 0 0 3.8362 2.2232 -0.5592 C 0 0 0 0 0 0 2.7352 1.3455 -0.5735 C 0 0 0 0 0 0 1.5804 1.6345 0.1931 C 0 0 0 0 0 0 1.5442 2.8219 0.9555 C 0 0 0 0 0 0 2.6460 3.6985 0.9690 C 0 0 0 0 0 0 0.4227 0.8103 0.2166 N 0 0 0 0 0 0 0.2745 -0.4677 -0.1710 C 0 0 0 0 0 0 1.1859 -1.2090 -0.5313 O 0 0 0 0 0 0 -1.1210 -1.0030 -0.0267 C 0 0 0 0 0 0 -2.2469 -0.1953 -0.2983 C 0 0 0 0 0 0 -3.5440 -0.7256 -0.1755 C 0 0 0 0 0 0 -3.7414 -2.0685 0.2127 C 0 0 0 0 0 0 -2.6147 -2.8964 0.4853 C 0 0 0 0 0 0 -1.3186 -2.3493 0.3466 C 0 0 0 0 0 0 -2.7432 -4.3094 0.9035 N 0 3 0 0 0 0 -1.9042 -5.1033 0.4907 O 0 0 0 0 0 0 -3.6557 -4.6199 1.6624 O 0 5 0 0 0 0 -5.1691 -2.5871 0.2958 C 0 0 0 0 0 0 4.8392 4.9499 -1.8608 H 0 0 0 0 0 0 3.9825 6.0151 -0.7486 H 0 0 0 0 0 0 5.7407 6.0773 -0.8504 H 0 0 0 0 0 0 5.0548 4.8233 1.2030 H 0 0 0 0 0 0 5.9028 3.7698 0.1008 H 0 0 0 0 0 0 4.7101 1.9878 -1.1493 H 0 0 0 0 0 0 2.8000 0.4595 -1.1874 H 0 0 0 0 0 0 0.6733 3.0715 1.5435 H 0 0 0 0 0 0 2.6037 4.6018 1.5601 H 0 0 0 0 0 0 -0.4056 1.2236 0.6104 H 0 0 0 0 0 0 -2.1279 0.8290 -0.6223 H 0 0 0 0 0 0 -4.3931 -0.0935 -0.3953 H 0 0 0 0 0 0 -0.4581 -2.9764 0.5385 H 0 0 0 0 0 0 -5.4677 -2.7164 1.3367 H 0 0 0 0 0 0 -5.8735 -1.8979 -0.1705 H 0 0 0 0 0 0 -5.2653 -3.5466 -0.2137 H 0 0 0 0 0 0 1 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 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 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00272213 > 22.7536 > 6.94753e-05 > 1 > ZINC00272213-589 $$$$ ZINC00272299 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.4237 3.5997 0.8628 C 0 0 0 0 0 0 3.6633 2.4165 -0.0907 C 0 0 1 0 0 0 2.4578 1.4538 -0.0675 C 0 0 0 0 0 0 1.1641 1.9109 -0.4201 C 0 0 0 0 0 0 0.0536 1.0458 -0.3910 C 0 0 0 0 0 0 0.2151 -0.2938 0.0040 C 0 0 0 0 0 0 1.4881 -0.7633 0.3734 C 0 0 0 0 0 0 2.5992 0.1023 0.3416 C 0 0 0 0 0 0 3.9404 2.9585 -1.5248 C 0 0 0 0 0 0 3.0371 3.4120 -2.2276 O 0 0 0 0 0 0 5.2216 2.9307 -1.9230 N 0 0 0 0 0 0 5.6792 3.3406 -3.1322 N 0 0 0 0 0 0 6.9463 3.3118 -3.3481 C 0 0 0 0 0 0 8.0039 2.8595 -2.3810 C 0 0 0 0 0 0 9.2940 2.8553 -3.2108 C 0 0 0 0 0 0 9.0438 3.8468 -4.3556 C 0 0 0 0 0 0 7.5411 3.7545 -4.6446 C 0 0 0 0 0 0 4.8399 1.7775 0.3953 O 0 0 0 0 0 0 3.2481 3.2538 1.8815 H 0 0 0 0 0 0 4.2803 4.2742 0.8847 H 0 0 0 0 0 0 2.5577 4.1899 0.5617 H 0 0 0 0 0 0 1.0152 2.9355 -0.7304 H 0 0 0 0 0 0 -0.9223 1.4131 -0.6739 H 0 0 0 0 0 0 -0.6369 -0.9578 0.0278 H 0 0 0 0 0 0 1.6117 -1.7897 0.6876 H 0 0 0 0 0 0 3.5523 -0.2961 0.6531 H 0 0 0 0 0 0 5.9032 2.6169 -1.2465 H 0 0 0 0 0 0 8.0838 3.5754 -1.5619 H 0 0 0 0 0 0 7.7917 1.8756 -1.9613 H 0 0 0 0 0 0 9.4567 1.8590 -3.6255 H 0 0 0 0 0 0 10.1741 3.1108 -2.6194 H 0 0 0 0 0 0 9.6530 3.6367 -5.2355 H 0 0 0 0 0 0 9.2882 4.8567 -4.0217 H 0 0 0 0 0 0 7.3458 3.0027 -5.4101 H 0 0 0 0 0 0 7.1218 4.7018 -4.9863 H 0 0 0 0 0 0 4.8903 0.9519 -0.0634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 18 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00272299 > 2_R_18_9_3_1 > 32.7958 > 8.33961e-05 > 1 > 2_R_18_9_3_1 > 2_R_18_9_3_1 > ZINC00272299-590 $$$$ ZINC00272602 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8954 -0.2751 -1.3805 C 0 0 0 0 0 0 1.6355 -0.6278 -0.6077 C 0 0 0 0 0 0 1.6456 -1.7874 0.1938 C 0 0 0 0 0 0 0.5110 -2.1471 0.9390 C 0 0 0 0 0 0 -0.6439 -1.3491 0.8900 C 0 0 0 0 0 0 -0.6801 -0.1881 0.0818 C 0 0 0 0 0 0 0.4670 0.1769 -0.6728 C 0 0 0 0 0 0 0.4314 1.4304 -1.5435 C 0 0 0 0 0 0 -1.8170 0.6660 0.0367 N 0 0 0 0 0 0 -3.1041 0.3967 0.3105 C 0 0 0 0 0 0 -3.5473 -0.7064 0.6230 O 0 0 0 0 0 0 -4.0206 1.5804 0.1446 C 0 0 0 0 0 0 -3.6545 2.7983 0.7632 C 0 0 0 0 0 0 -4.4792 3.9304 0.6713 C 0 0 0 0 0 0 -5.6954 3.8476 -0.0244 C 0 0 0 0 0 0 -6.1022 2.6426 -0.6367 C 0 0 0 0 0 0 -5.2501 1.4996 -0.5780 C 0 0 0 0 0 0 -5.6450 0.2120 -1.3071 C 0 0 0 0 0 0 -7.4130 2.6265 -1.3170 N 0 3 0 0 0 0 -7.6854 3.5795 -2.0400 O 0 0 0 0 0 0 -8.1755 1.6906 -1.0995 O 0 5 0 0 0 0 2.7236 -0.3682 -2.4531 H 0 0 0 0 0 0 3.2099 0.7453 -1.1606 H 0 0 0 0 0 0 3.7219 -0.9364 -1.1187 H 0 0 0 0 0 0 2.5278 -2.4092 0.2469 H 0 0 0 0 0 0 0.5266 -3.0334 1.5562 H 0 0 0 0 0 0 -1.4903 -1.6444 1.4920 H 0 0 0 0 0 0 0.5306 2.3205 -0.9221 H 0 0 0 0 0 0 1.2222 1.4543 -2.2908 H 0 0 0 0 0 0 -0.5065 1.4942 -2.0956 H 0 0 0 0 0 0 -1.6510 1.5952 -0.3100 H 0 0 0 0 0 0 -2.7385 2.8667 1.3340 H 0 0 0 0 0 0 -4.1903 4.8555 1.1497 H 0 0 0 0 0 0 -6.3390 4.7142 -0.0797 H 0 0 0 0 0 0 -6.1985 -0.4449 -0.6350 H 0 0 0 0 0 0 -6.2644 0.4060 -2.1822 H 0 0 0 0 0 0 -4.7803 -0.3359 -1.6804 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00272602 > 29.8544 > 9.44216e-05 > 1 > ZINC00272602-591 $$$$ ZINC00272668 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0087 3.6269 -0.7183 C 0 0 0 0 0 0 1.0840 2.1492 -0.3932 C 0 0 0 0 0 0 -0.0636 1.4679 0.0616 C 0 0 0 0 0 0 -0.0019 0.0904 0.3558 C 0 0 0 0 0 0 1.2175 -0.6000 0.1990 C 0 0 0 0 0 0 2.3776 0.0745 -0.2361 C 0 0 0 0 0 0 2.3008 1.4524 -0.5430 C 0 0 0 0 0 0 3.5686 -0.6462 -0.3784 N 0 0 0 0 0 0 4.5489 -0.3142 0.3631 C 0 0 0 0 0 0 5.8956 -0.9393 0.3337 C 0 0 0 0 0 0 6.8280 -0.5394 1.3174 C 0 0 0 0 0 0 8.1224 -1.0897 1.3554 C 0 0 0 0 0 0 8.5065 -2.0516 0.4056 C 0 0 0 0 0 0 7.5932 -2.4595 -0.5829 C 0 0 0 0 0 0 6.2965 -1.9109 -0.6261 C 0 0 0 0 0 0 5.4624 -2.3423 -1.6173 O 0 0 0 0 0 0 9.2368 -0.5822 2.5689 Cl 0 0 0 0 0 0 1.3053 -1.9324 0.4680 O 0 0 0 0 0 0 -1.2390 -0.6452 0.8332 C 0 0 0 0 0 0 1.2158 4.2197 0.1729 H 0 0 0 0 0 0 1.7336 3.8958 -1.4872 H 0 0 0 0 0 0 0.0172 3.8938 -1.0856 H 0 0 0 0 0 0 -0.9956 2.0018 0.1786 H 0 0 0 0 0 0 3.1753 1.9768 -0.8994 H 0 0 0 0 0 0 4.4255 0.4891 1.0970 H 0 0 0 0 0 0 6.5567 0.1965 2.0605 H 0 0 0 0 0 0 9.4999 -2.4748 0.4341 H 0 0 0 0 0 0 7.8886 -3.1969 -1.3155 H 0 0 0 0 0 0 4.6190 -1.9007 -1.5820 H 0 0 0 0 0 0 2.1780 -2.2129 0.2316 H 0 0 0 0 0 0 -1.4877 -1.4472 0.1377 H 0 0 0 0 0 0 -1.0555 -1.0894 1.8117 H 0 0 0 0 0 0 -2.0990 0.0192 0.9132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00272668 > -6.50608 > 7.95924e-05 > 1 > ZINC00272668-592 $$$$ ZINC00272680 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.2574 -0.4604 3.0673 C 0 0 0 0 0 0 -4.1369 -0.0859 1.8679 C 0 0 0 0 0 0 -4.2479 1.4214 1.6767 C 0 0 0 0 0 0 -5.3986 2.0752 2.1649 C 0 0 0 0 0 0 -5.5390 3.4685 2.0371 C 0 0 0 0 0 0 -4.5243 4.2240 1.4241 C 0 0 0 0 0 0 -3.3654 3.5904 0.9315 C 0 0 0 0 0 0 -3.2300 2.1843 1.0436 C 0 0 0 0 0 0 -2.0352 1.5791 0.5860 N 0 0 0 0 0 0 -1.8988 0.8771 -0.5471 C 0 0 0 0 0 0 -2.8257 0.6072 -1.3081 O 0 0 0 0 0 0 -0.4869 0.4404 -0.8350 C 0 0 0 0 0 0 0.2276 -0.2191 0.1913 C 0 0 0 0 0 0 1.5424 -0.6646 -0.0172 C 0 0 0 0 0 0 2.1604 -0.4428 -1.2578 C 0 0 0 0 0 0 1.4783 0.2195 -2.3001 C 0 0 0 0 0 0 0.1326 0.6510 -2.1040 C 0 0 0 0 0 0 -0.6492 1.3237 -3.2366 C 0 0 0 0 0 0 2.2116 0.4416 -3.5586 N 0 3 0 0 0 0 2.6922 -0.5402 -4.1141 O 0 0 0 0 0 0 2.3490 1.5960 -3.9503 O 0 5 0 0 0 0 -2.2857 4.4309 0.2708 C 0 0 0 0 0 0 -3.2069 -1.5425 3.1884 H 0 0 0 0 0 0 -2.2397 -0.0911 2.9447 H 0 0 0 0 0 0 -3.6566 -0.0396 3.9907 H 0 0 0 0 0 0 -5.1349 -0.5021 2.0096 H 0 0 0 0 0 0 -3.7616 -0.5553 0.9597 H 0 0 0 0 0 0 -6.1819 1.5083 2.6466 H 0 0 0 0 0 0 -6.4256 3.9585 2.4128 H 0 0 0 0 0 0 -4.6433 5.2940 1.3342 H 0 0 0 0 0 0 -1.1856 1.8218 1.0672 H 0 0 0 0 0 0 -0.2426 -0.4086 1.1467 H 0 0 0 0 0 0 2.0758 -1.1772 0.7708 H 0 0 0 0 0 0 3.1749 -0.7787 -1.4196 H 0 0 0 0 0 0 -0.9939 2.3116 -2.9297 H 0 0 0 0 0 0 -0.0891 1.4502 -4.1600 H 0 0 0 0 0 0 -1.5228 0.7256 -3.4976 H 0 0 0 0 0 0 -2.1165 4.0930 -0.7522 H 0 0 0 0 0 0 -2.5671 5.4834 0.2317 H 0 0 0 0 0 0 -1.3489 4.3536 0.8225 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 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 22 1 0 0 0 8 9 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 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00272680 > 31.6373 > 4.67701e-05 > 1 > ZINC00272680-593 $$$$ ZINC00273511 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3988 1.0733 -0.0600 C 0 0 0 0 0 0 -0.5706 1.5292 1.0394 C 0 0 0 0 0 0 -0.7389 3.0625 1.1260 C 0 0 1 0 0 0 0.2664 3.4851 1.1492 H 0 0 0 0 0 0 -1.4249 3.6556 -0.1207 C 0 0 0 0 0 0 -1.4528 3.4818 2.4194 C 0 0 0 0 0 0 -2.7331 3.1407 2.7243 C 0 0 0 0 0 0 -3.3863 3.5158 3.8960 N 0 0 0 0 0 0 -2.7385 4.2360 4.7568 C 0 0 0 0 0 0 -1.4229 4.6239 4.5153 N 0 0 0 0 0 0 -0.7252 4.3013 3.4081 C 0 0 0 0 0 0 0.4342 4.6950 3.2935 O 0 0 0 0 0 0 -3.2980 4.8790 6.3558 S 0 0 0 0 0 0 -4.9936 4.2371 6.4039 C 0 0 0 0 0 0 -5.6644 4.6691 7.6933 C 0 0 0 0 0 0 -5.5737 3.8595 8.8454 C 0 0 0 0 0 0 -6.1929 4.2636 10.0443 C 0 0 0 0 0 0 -6.9025 5.4789 10.0962 C 0 0 0 0 0 0 -6.9914 6.2914 8.9494 C 0 0 0 0 0 0 -6.3726 5.8882 7.7500 C 0 0 0 0 0 0 -3.5455 2.4041 1.9580 O 0 0 0 0 0 0 0.5346 -0.0080 -0.0298 H 0 0 0 0 0 0 1.3800 1.5329 0.0625 H 0 0 0 0 0 0 0.0291 1.3267 -1.0533 H 0 0 0 0 0 0 -1.5375 1.0485 0.8878 H 0 0 0 0 0 0 -0.1978 1.1593 1.9957 H 0 0 0 0 0 0 -1.5656 4.7314 -0.0131 H 0 0 0 0 0 0 -0.8259 3.5000 -1.0175 H 0 0 0 0 0 0 -2.4032 3.2089 -0.2974 H 0 0 0 0 0 0 -0.9410 5.1829 5.1998 H 0 0 0 0 0 0 -5.5521 4.6094 5.5442 H 0 0 0 0 0 0 -4.9769 3.1489 6.3328 H 0 0 0 0 0 0 -5.0269 2.9279 8.8153 H 0 0 0 0 0 0 -6.1219 3.6422 10.9253 H 0 0 0 0 0 0 -7.3764 5.7891 11.0164 H 0 0 0 0 0 0 -7.5330 7.2255 8.9906 H 0 0 0 0 0 0 -6.4414 6.5199 6.8760 H 0 0 0 0 0 0 -4.3661 2.3312 2.4192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 21 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 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 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 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 38 1 0 0 0 M END > ZINC00273511 > 3_R_6_2_5_4 > -6.66843 > 7.6209e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00273511-594 $$$$ ZINC00275194 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1736 -0.1893 1.2046 C 0 0 0 0 0 0 -1.3341 -0.7260 0.0268 C 0 0 0 0 0 0 -2.0850 -0.5959 -1.3147 C 0 0 0 0 0 0 -0.0247 0.0642 -0.0569 C 0 0 0 0 0 0 1.2258 -0.5609 0.0633 C 0 0 0 0 0 0 2.3565 0.2590 -0.0436 C 0 0 0 0 0 0 2.2328 1.5866 -0.2313 N 0 0 0 0 0 0 1.0090 2.0551 -0.3349 C 0 0 0 0 0 0 -0.1235 1.3926 -0.2568 N 0 0 0 0 0 0 0.8999 3.3891 -0.5370 N 0 0 0 0 0 0 3.7237 -0.2785 0.0961 C 0 0 0 0 0 0 4.0613 -0.8924 1.3225 C 0 0 0 0 0 0 5.3395 -1.4370 1.5418 C 0 0 0 0 0 0 6.3062 -1.3792 0.5243 C 0 0 0 0 0 0 5.9937 -0.7809 -0.7121 C 0 0 0 0 0 0 4.7032 -0.2277 -0.9361 C 0 0 0 0 0 0 4.4268 0.3533 -2.1983 C 0 0 0 0 0 0 5.4085 0.3905 -3.2069 C 0 0 0 0 0 0 6.6827 -0.1554 -2.9713 C 0 0 0 0 0 0 6.9739 -0.7405 -1.7257 C 0 0 0 0 0 0 -1.0298 -2.1083 0.2745 O 0 0 0 0 0 0 -2.0858 -3.0621 0.3217 C 0 0 0 0 0 0 -2.3621 0.8790 1.0947 H 0 0 0 0 0 0 -3.1471 -0.6695 1.2797 H 0 0 0 0 0 0 -1.6484 -0.3313 2.1491 H 0 0 0 0 0 0 -1.5027 -1.0306 -2.1272 H 0 0 0 0 0 0 -3.0614 -1.0764 -1.2968 H 0 0 0 0 0 0 -2.2587 0.4514 -1.5641 H 0 0 0 0 0 0 1.3162 -1.6255 0.2216 H 0 0 0 0 0 0 -0.0003 3.7904 -0.3419 H 0 0 0 0 0 0 1.7233 3.9287 -0.3323 H 0 0 0 0 0 0 3.3210 -0.9366 2.1081 H 0 0 0 0 0 0 5.5776 -1.8972 2.4898 H 0 0 0 0 0 0 7.2868 -1.7987 0.6962 H 0 0 0 0 0 0 3.4598 0.7853 -2.4104 H 0 0 0 0 0 0 5.1812 0.8420 -4.1617 H 0 0 0 0 0 0 7.4361 -0.1254 -3.7451 H 0 0 0 0 0 0 7.9545 -1.1593 -1.5530 H 0 0 0 0 0 0 -2.8160 -2.8441 1.0997 H 0 0 0 0 0 0 -2.6001 -3.1594 -0.6337 H 0 0 0 0 0 0 -1.6604 -4.0390 0.5511 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 21 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00275194 > -132.487 > 6.95362e-05 > 1 > ZINC00275194-595 $$$$ ZINC00277992 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3413 3.6147 2.6952 C 0 0 0 0 0 0 -2.1231 2.7615 2.5683 C 0 0 0 0 0 0 -1.1990 2.2486 3.4387 C 0 0 0 0 0 0 -1.1876 2.3685 4.8969 C 0 0 0 0 0 0 -0.1274 2.1886 5.7046 C 0 0 0 0 0 0 1.2846 1.9648 5.3792 C 0 0 0 0 0 0 1.7439 1.3408 4.2619 C 0 0 0 0 0 0 1.0034 0.8474 3.0875 C 0 0 0 0 0 0 1.4648 -0.0667 2.4040 O 0 0 0 0 0 0 -0.2426 1.5280 2.6832 C 0 0 0 0 0 0 -0.6735 1.6153 1.3816 C 0 0 0 0 0 0 -1.8119 2.3651 1.3055 O 0 0 0 0 0 0 -0.1641 1.0997 0.0749 C 0 0 0 0 0 0 2.2744 2.4415 6.3914 C 0 0 0 0 0 0 3.5520 1.8413 6.5306 C 0 0 0 0 0 0 4.4687 2.3076 7.4932 C 0 0 0 0 0 0 4.1242 3.3823 8.3332 C 0 0 0 0 0 0 2.8614 3.9860 8.2108 C 0 0 0 0 0 0 1.9437 3.5186 7.2507 C 0 0 0 0 0 0 5.0031 3.8429 9.2673 O 0 0 0 0 0 0 -2.4027 2.4998 5.4417 O 0 0 0 0 0 0 -3.2069 4.3748 3.4651 H 0 0 0 0 0 0 -3.5532 4.1284 1.7571 H 0 0 0 0 0 0 -4.2131 3.0130 2.9511 H 0 0 0 0 0 0 -0.3588 2.2047 6.7611 H 0 0 0 0 0 0 2.8048 1.2044 4.1400 H 0 0 0 0 0 0 -0.1825 0.0098 0.0582 H 0 0 0 0 0 0 0.8636 1.4208 -0.0940 H 0 0 0 0 0 0 -0.7709 1.4598 -0.7561 H 0 0 0 0 0 0 3.8476 0.9951 5.9304 H 0 0 0 0 0 0 5.4316 1.8267 7.5810 H 0 0 0 0 0 0 2.5958 4.8130 8.8532 H 0 0 0 0 0 0 0.9905 4.0204 7.1745 H 0 0 0 0 0 0 5.8247 3.3776 9.2820 H 0 0 0 0 0 0 -3.0292 2.4174 4.7388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00277992 > 7.32706 > 0.000108575 > 1 > ZINC00277992-596 $$$$ ZINC00279589 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.7166 3.1985 0.0121 C 0 0 0 0 0 0 -2.4506 3.8372 0.0923 O 0 0 0 0 0 0 -1.3206 3.0496 0.0578 C 0 0 0 0 0 0 -1.3370 1.6385 -0.0507 C 0 0 0 0 0 0 -0.1309 0.9152 -0.0783 C 0 0 0 0 0 0 1.1047 1.5899 0.0023 C 0 0 0 0 0 0 1.1417 2.9975 0.1098 C 0 0 0 0 0 0 -0.0805 3.7139 0.1368 C 0 0 0 0 0 0 2.3880 3.5922 0.1816 O 0 0 0 0 0 0 2.4505 5.0071 0.2800 C 0 0 0 0 0 0 2.2754 0.9299 -0.0222 N 0 0 0 0 0 0 2.5093 -0.4867 -0.2322 C 0 0 0 0 0 0 3.9595 -0.8136 -0.1175 C 0 0 0 0 0 0 4.8311 -0.4328 0.8709 C 0 0 0 0 0 0 6.1560 -0.9215 0.6693 C 0 0 0 0 0 0 6.2875 -1.6743 -0.4714 C 0 0 0 0 0 0 4.7632 -1.7915 -1.3200 S 0 0 0 0 0 0 7.4847 -2.2998 -0.9455 N 0 3 0 0 0 0 8.5071 -2.1574 -0.2822 O 0 0 0 0 0 0 7.4309 -2.9458 -1.9862 O 0 5 0 0 0 0 -4.5028 3.9524 0.0511 H 0 0 0 0 0 0 -3.8296 2.6533 -0.9260 H 0 0 0 0 0 0 -3.8728 2.5163 0.8488 H 0 0 0 0 0 0 -2.2608 1.0851 -0.1142 H 0 0 0 0 0 0 -0.1698 -0.1599 -0.1614 H 0 0 0 0 0 0 -0.0983 4.7889 0.2182 H 0 0 0 0 0 0 1.9989 5.4878 -0.5890 H 0 0 0 0 0 0 1.9623 5.3658 1.1872 H 0 0 0 0 0 0 3.4940 5.3189 0.3228 H 0 0 0 0 0 0 3.0855 1.5367 -0.0237 H 0 0 0 0 0 0 1.9459 -1.0625 0.5034 H 0 0 0 0 0 0 2.1349 -0.7702 -1.2172 H 0 0 0 0 0 0 4.5601 0.1754 1.7224 H 0 0 0 0 0 0 6.9632 -0.7110 1.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00279589 > 1.09142 > 5.38977e-05 > 1 > ZINC00279589-597 $$$$ ZINC00279679 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1715 6.1665 9.0012 C 0 0 0 0 0 0 -4.6648 5.0165 8.1482 C 0 0 0 0 0 0 -3.9927 5.3005 6.9348 C 0 0 0 0 0 0 -3.5330 4.2228 6.1613 C 0 0 0 0 0 0 -3.7207 2.9197 6.5548 C 0 0 0 0 0 0 -4.3830 2.6022 7.7523 C 0 0 0 0 0 0 -4.8582 3.6669 8.5545 C 0 0 0 0 0 0 -5.4938 3.3901 9.7031 N 0 0 0 0 0 0 -3.2043 2.0726 5.6697 N 0 0 0 0 0 0 -2.7004 2.9468 4.7303 N 0 0 0 0 0 0 -2.8862 4.2855 5.0029 N 0 0 0 0 0 0 -2.0321 2.4968 3.5560 C 0 0 0 0 0 0 -1.8599 1.1147 3.3091 C 0 0 0 0 0 0 -1.1988 0.6691 2.1475 C 0 0 0 0 0 0 -0.6978 1.5977 1.2117 C 0 0 0 0 0 0 -0.8664 2.9779 1.4523 C 0 0 0 0 0 0 -1.5275 3.4232 2.6138 C 0 0 0 0 0 0 0.0158 1.1096 -0.0417 C 0 0 0 0 0 0 1.4790 1.5755 -0.0731 C 0 0 0 0 0 0 -0.7392 1.5207 -1.3145 C 0 0 0 0 0 0 -4.7043 6.1410 9.9859 H 0 0 0 0 0 0 -4.9463 7.1311 8.5460 H 0 0 0 0 0 0 -6.2523 6.0967 9.1259 H 0 0 0 0 0 0 -3.8322 6.3149 6.6023 H 0 0 0 0 0 0 -4.5176 1.5702 8.0383 H 0 0 0 0 0 0 -5.6267 2.4417 10.0235 H 0 0 0 0 0 0 -5.8288 4.1230 10.3103 H 0 0 0 0 0 0 -2.2354 0.3856 4.0121 H 0 0 0 0 0 0 -1.0800 -0.3920 1.9820 H 0 0 0 0 0 0 -0.4893 3.7034 0.7465 H 0 0 0 0 0 0 -1.6450 4.4845 2.7770 H 0 0 0 0 0 0 0.0272 0.0189 -0.0141 H 0 0 0 0 0 0 1.5569 2.6620 -0.1133 H 0 0 0 0 0 0 2.0139 1.2377 0.8152 H 0 0 0 0 0 0 2.0004 1.1748 -0.9427 H 0 0 0 0 0 0 -0.7865 2.6042 -1.4248 H 0 0 0 0 0 0 -0.2557 1.1191 -2.2053 H 0 0 0 0 0 0 -1.7627 1.1445 -1.2985 H 0 0 0 0 0 0 1 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 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 25 1 0 0 0 7 8 1 0 0 0 8 26 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 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 19 1 0 0 0 18 20 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00279679 > 9.96694 > 0.000115434 > 1 > ZINC00279679-598 $$$$ ZINC00279792 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.2550 -2.3419 3.2498 C 0 0 0 0 0 0 1.3851 -2.7729 2.0760 C 0 0 0 0 0 0 0.6074 -1.9861 1.2904 C 0 0 0 0 0 0 -0.1919 -2.6284 0.1477 C 0 0 2 0 0 0 -1.2432 -2.3832 0.3047 H 0 0 0 0 0 0 -0.1169 -4.0917 0.1938 N 0 0 0 0 0 0 0.7341 -4.8241 0.9222 C 0 0 0 0 0 0 0.8321 -6.0341 0.7837 O 0 0 0 0 0 0 1.4362 -4.1548 1.8490 N 0 0 0 0 0 0 0.2348 -2.1329 -1.2301 C 0 0 0 0 0 0 1.5495 -2.3555 -1.6950 C 0 0 0 0 0 0 1.9445 -1.8879 -2.9634 C 0 0 0 0 0 0 1.0243 -1.1966 -3.7758 C 0 0 0 0 0 0 -0.2891 -0.9791 -3.3208 C 0 0 0 0 0 0 -0.6843 -1.4491 -2.0538 C 0 0 0 0 0 0 1.3945 -0.7355 -5.0037 O 0 0 0 0 0 0 0.5029 -0.5051 1.4760 C 0 0 0 0 0 0 1.3194 0.1722 2.1024 O 0 0 0 0 0 0 -0.5901 0.0160 0.8496 O 0 0 0 0 0 0 -0.8902 1.4141 0.7594 C 0 0 0 0 0 0 0.2032 2.1710 -0.0229 C 0 0 0 0 0 0 -2.1980 1.4635 -0.0480 C 0 0 0 0 0 0 -1.1430 2.0362 2.1487 C 0 0 0 0 0 0 1.6596 -1.8034 3.9882 H 0 0 0 0 0 0 2.7204 -3.1891 3.7547 H 0 0 0 0 0 0 3.0525 -1.6806 2.9086 H 0 0 0 0 0 0 -0.6556 -4.6051 -0.4862 H 0 0 0 0 0 0 2.0475 -4.7094 2.4280 H 0 0 0 0 0 0 2.2607 -2.8844 -1.0767 H 0 0 0 0 0 0 2.9551 -2.0652 -3.3002 H 0 0 0 0 0 0 -0.9945 -0.4514 -3.9462 H 0 0 0 0 0 0 -1.6951 -1.2749 -1.7159 H 0 0 0 0 0 0 2.2869 -0.9427 -5.2330 H 0 0 0 0 0 0 0.3924 1.7031 -0.9900 H 0 0 0 0 0 0 -0.0893 3.2047 -0.2085 H 0 0 0 0 0 0 1.1495 2.2012 0.5172 H 0 0 0 0 0 0 -2.9920 0.9019 0.4454 H 0 0 0 0 0 0 -2.5495 2.4881 -0.1739 H 0 0 0 0 0 0 -2.0665 1.0410 -1.0444 H 0 0 0 0 0 0 -0.2394 2.0700 2.7571 H 0 0 0 0 0 0 -1.5004 3.0624 2.0597 H 0 0 0 0 0 0 -1.8933 1.4734 2.7044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00279792 > 4_R_6_3_10_5 > 6.65495 > 9.05865e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00279792-599 $$$$ ZINC00279800 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.5351 -2.1703 -0.0829 C 0 0 0 0 0 0 1.0238 -0.7277 -0.0586 C 0 0 0 0 0 0 2.3069 -0.2893 -0.0036 C 0 0 0 0 0 0 2.5791 1.2218 0.0173 C 0 0 1 0 0 0 3.2324 1.4484 -0.8264 H 0 0 0 0 0 0 1.3544 1.9932 -0.2147 N 0 0 0 0 0 0 0.0997 1.5299 -0.1678 C 0 0 0 0 0 0 -0.8686 2.2730 -0.2211 O 0 0 0 0 0 0 -0.0289 0.1956 -0.1131 N 0 0 0 0 0 0 3.2472 1.6913 1.3055 C 0 0 0 0 0 0 2.6023 1.5172 2.5494 C 0 0 0 0 0 0 3.2255 1.9440 3.7377 C 0 0 0 0 0 0 4.4936 2.5518 3.6905 C 0 0 0 0 0 0 5.1389 2.7364 2.4519 C 0 0 0 0 0 0 4.5150 2.3098 1.2634 C 0 0 0 0 0 0 5.0871 2.9592 4.8478 O 0 0 0 0 0 0 3.4808 -1.2165 0.0471 C 0 0 0 0 0 0 3.4068 -2.4115 0.3369 O 0 0 0 0 0 0 4.6515 -0.5818 -0.2461 O 0 0 0 0 0 0 5.9480 -1.1872 -0.1754 C 0 0 0 0 0 0 6.0949 -2.3448 -1.1851 C 0 0 0 0 0 0 6.9086 -0.0560 -0.5788 C 0 0 0 0 0 0 6.2816 -1.6299 1.2645 C 0 0 0 0 0 0 -0.5475 -2.2401 -0.1941 H 0 0 0 0 0 0 0.9884 -2.7128 -0.9135 H 0 0 0 0 0 0 0.8061 -2.6784 0.8435 H 0 0 0 0 0 0 1.4409 2.9957 -0.2726 H 0 0 0 0 0 0 -0.9726 -0.1591 -0.1180 H 0 0 0 0 0 0 1.6278 1.0530 2.5975 H 0 0 0 0 0 0 2.7291 1.8058 4.6874 H 0 0 0 0 0 0 6.1112 3.2033 2.4007 H 0 0 0 0 0 0 5.0180 2.4535 0.3185 H 0 0 0 0 0 0 5.9234 3.3787 4.7215 H 0 0 0 0 0 0 5.8254 -2.0285 -2.1930 H 0 0 0 0 0 0 7.1221 -2.7089 -1.2179 H 0 0 0 0 0 0 5.4672 -3.1982 -0.9293 H 0 0 0 0 0 0 6.8434 0.7854 0.1113 H 0 0 0 0 0 0 7.9448 -0.3957 -0.5809 H 0 0 0 0 0 0 6.6837 0.3195 -1.5776 H 0 0 0 0 0 0 5.6552 -2.4582 1.5957 H 0 0 0 0 0 0 7.3164 -1.9636 1.3445 H 0 0 0 0 0 0 6.1426 -0.8112 1.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 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 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00279800 > 4_S_6_3_10_5 > 7.07912 > 0.000123557 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00279800-600 $$$$ ZINC00279868 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.8436 8.0760 2.5981 C 0 0 0 0 0 0 -7.3537 7.5219 1.2765 C 0 0 0 0 0 0 -7.5718 8.2377 0.0833 C 0 0 0 0 0 0 -7.1077 7.7243 -1.1421 C 0 0 0 0 0 0 -6.4229 6.4914 -1.1884 C 0 0 0 0 0 0 -6.2101 5.7656 0.0097 C 0 0 0 0 0 0 -6.6700 6.2905 1.2352 C 0 0 0 0 0 0 -5.4680 4.4428 0.0164 C 0 0 0 0 0 0 -4.0307 4.6379 0.0630 N 0 0 0 0 0 0 -3.0703 3.6977 0.0509 C 0 0 0 0 0 0 -3.3859 2.3147 -0.0138 C 0 0 0 0 0 0 -2.3614 1.3426 -0.0270 C 0 0 0 0 0 0 -1.0298 1.7811 0.0255 C 0 0 0 0 0 0 -0.7179 3.1253 0.0888 C 0 0 0 0 0 0 -1.7190 4.1115 0.1031 C 0 0 0 0 0 0 0.6642 3.2173 0.1287 C 0 0 0 0 0 0 1.1020 1.9000 0.0859 N 0 0 0 0 0 0 0.0624 0.9961 0.0215 N 0 0 0 0 0 0 2.0676 1.5994 0.0991 H 0 0 0 0 0 0 -5.9281 5.9681 -2.5256 C 0 0 0 0 0 0 -7.0670 8.6854 3.0607 H 0 0 0 0 0 0 -8.7294 8.6957 2.4567 H 0 0 0 0 0 0 -8.1037 7.2700 3.2848 H 0 0 0 0 0 0 -8.0923 9.1842 0.1021 H 0 0 0 0 0 0 -7.2803 8.2864 -2.0484 H 0 0 0 0 0 0 -6.4920 5.7424 2.1493 H 0 0 0 0 0 0 -5.7386 3.8609 -0.8652 H 0 0 0 0 0 0 -5.7808 3.8577 0.8827 H 0 0 0 0 0 0 -3.7505 5.6070 0.1194 H 0 0 0 0 0 0 -4.4113 1.9814 -0.0536 H 0 0 0 0 0 0 -2.5901 0.2891 -0.0759 H 0 0 0 0 0 0 -1.4522 5.1564 0.1529 H 0 0 0 0 0 0 1.3608 4.0413 0.1809 H 0 0 0 0 0 0 -6.4825 5.0744 -2.8118 H 0 0 0 0 0 0 -6.0543 6.7094 -3.3149 H 0 0 0 0 0 0 -4.8685 5.7164 -2.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00279868 > 6.40347 > 0.000223779 > 1 > ZINC00279868-601 $$$$ ZINC00280009 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 12.1414 -1.5765 2.0453 C 0 0 0 0 0 0 10.7556 -1.8254 2.2281 O 0 0 0 0 0 0 9.8905 -1.5772 1.1810 C 0 0 0 0 0 0 10.3336 -1.1246 -0.0877 C 0 0 0 0 0 0 9.4149 -0.8557 -1.1170 C 0 0 0 0 0 0 8.0390 -1.0198 -0.8899 C 0 0 0 0 0 0 7.5734 -1.4587 0.3670 C 0 0 0 0 0 0 8.4969 -1.7679 1.3954 C 0 0 0 0 0 0 7.9885 -2.2175 2.5945 O 0 0 0 0 0 0 8.5931 -3.3779 3.1492 C 0 0 0 0 0 0 6.0791 -1.6370 0.5934 C 0 0 0 0 0 0 5.2640 -0.6050 -0.0330 N 0 0 0 0 0 0 3.9229 -0.5472 -0.0841 C 0 0 0 0 0 0 3.1131 -1.5887 0.4224 C 0 0 0 0 0 0 1.7064 -1.5039 0.3563 C 0 0 0 0 0 0 1.0759 -0.3769 -0.2177 C 0 0 0 0 0 0 -0.2642 0.0689 -0.4634 C 0 0 0 0 0 0 -0.2854 1.2424 -1.0506 N 0 0 0 0 0 0 1.0167 1.5947 -1.2042 N 0 0 0 0 0 0 1.2575 2.4740 -1.6389 H 0 0 0 0 0 0 1.9114 0.6565 -0.7199 C 0 0 0 0 0 0 3.3148 0.5839 -0.6598 C 0 0 0 0 0 0 12.6702 -1.7987 2.9720 H 0 0 0 0 0 0 12.5618 -2.2139 1.2664 H 0 0 0 0 0 0 12.3310 -0.5303 1.8017 H 0 0 0 0 0 0 11.3798 -0.9726 -0.3012 H 0 0 0 0 0 0 9.7664 -0.5184 -2.0812 H 0 0 0 0 0 0 7.3391 -0.8167 -1.6878 H 0 0 0 0 0 0 7.8408 -3.9480 3.6938 H 0 0 0 0 0 0 9.0164 -4.0338 2.3866 H 0 0 0 0 0 0 9.3743 -3.1085 3.8600 H 0 0 0 0 0 0 5.8587 -1.6428 1.6616 H 0 0 0 0 0 0 5.7948 -2.6151 0.2038 H 0 0 0 0 0 0 5.7784 0.2224 -0.2937 H 0 0 0 0 0 0 3.5569 -2.4657 0.8699 H 0 0 0 0 0 0 1.1027 -2.3076 0.7485 H 0 0 0 0 0 0 -1.1949 -0.4282 -0.2306 H 0 0 0 0 0 0 3.9065 1.3933 -1.0559 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 11 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 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 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC00280009 > 7.07328 > 0.000114201 > 1 > ZINC00280009-602 $$$$ ZINC00280009 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 12.1376 -1.5777 2.0143 C 0 0 0 0 0 0 10.7533 -1.8287 2.2051 O 0 0 0 0 0 0 9.8814 -1.5775 1.1645 C 0 0 0 0 0 0 10.3173 -1.1306 -0.1088 C 0 0 0 0 0 0 9.3923 -0.8591 -1.1316 C 0 0 0 0 0 0 8.0172 -1.0144 -0.8936 C 0 0 0 0 0 0 7.5585 -1.4468 0.3683 C 0 0 0 0 0 0 8.4883 -1.7595 1.3900 C 0 0 0 0 0 0 7.9862 -2.2044 2.5935 O 0 0 0 0 0 0 8.5897 -3.3659 3.1470 C 0 0 0 0 0 0 6.0655 -1.6157 0.6105 C 0 0 0 0 0 0 5.2433 -0.6104 -0.0493 N 0 0 0 0 0 0 3.8972 -0.5524 -0.0947 C 0 0 0 0 0 0 3.0915 -1.5799 0.4652 C 0 0 0 0 0 0 1.6815 -1.5048 0.4103 C 0 0 0 0 0 0 1.1010 -0.3874 -0.2131 C 0 0 0 0 0 0 -0.2228 -0.0337 -0.4211 C 0 0 0 0 0 0 -0.1574 1.1806 -1.0919 N 0 0 0 0 0 0 1.1385 1.5985 -1.3108 N 0 0 0 0 0 0 -0.9511 1.7263 -1.4006 H 0 0 0 0 0 0 1.8773 0.6160 -0.7602 C 0 0 0 0 0 0 3.2808 0.5604 -0.7154 C 0 0 0 0 0 0 12.6719 -1.7973 2.9385 H 0 0 0 0 0 0 12.5548 -2.2158 1.2342 H 0 0 0 0 0 0 12.3240 -0.5316 1.7678 H 0 0 0 0 0 0 11.3626 -0.9853 -0.3308 H 0 0 0 0 0 0 9.7380 -0.5261 -2.0994 H 0 0 0 0 0 0 7.3136 -0.8090 -1.6876 H 0 0 0 0 0 0 7.8389 -3.9314 3.6983 H 0 0 0 0 0 0 9.0049 -4.0256 2.3830 H 0 0 0 0 0 0 9.3771 -3.0979 3.8515 H 0 0 0 0 0 0 5.8549 -1.5787 1.6802 H 0 0 0 0 0 0 5.7797 -2.6093 0.2632 H 0 0 0 0 0 0 5.7514 0.2061 -0.3576 H 0 0 0 0 0 0 3.5426 -2.4357 0.9444 H 0 0 0 0 0 0 1.0700 -2.2856 0.8366 H 0 0 0 0 0 0 -1.1696 -0.4922 -0.1764 H 0 0 0 0 0 0 3.8597 1.3595 -1.1522 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 11 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 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 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 37 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC00280009 > 36.1405 > 4.97461e-05 > 1 > ZINC00280009-603 $$$$ ZINC00280240 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.8425 6.8648 4.7256 C 0 0 0 0 0 0 -2.6254 6.4329 6.0612 O 0 0 0 0 0 0 -2.8747 5.1084 6.3574 C 0 0 0 0 0 0 -3.3788 4.1591 5.4346 C 0 0 0 0 0 0 -3.5962 2.8208 5.8291 C 0 0 0 0 0 0 -3.3173 2.4265 7.1536 C 0 0 0 0 0 0 -2.8204 3.3646 8.0778 C 0 0 0 0 0 0 -2.6025 4.6945 7.6758 C 0 0 0 0 0 0 -2.1210 5.6123 8.5572 O 0 0 0 0 0 0 -4.1323 1.8129 4.8325 C 0 0 0 0 0 0 -3.4097 1.8399 3.5741 N 0 0 0 0 0 0 -3.6516 1.1473 2.4456 C 0 0 0 0 0 0 -4.7437 0.2568 2.3485 C 0 0 0 0 0 0 -4.9739 -0.4569 1.1569 C 0 0 0 0 0 0 -4.1161 -0.2840 0.0547 C 0 0 0 0 0 0 -3.0256 0.6025 0.1438 C 0 0 0 0 0 0 -2.7869 1.3185 1.3364 C 0 0 0 0 0 0 -1.4154 2.4455 1.4557 S 0 0 0 0 0 0 -0.2301 2.0352 0.1453 C 0 0 0 0 0 0 -2.2195 6.3120 4.0208 H 0 0 0 0 0 0 -3.8900 6.7622 4.4391 H 0 0 0 0 0 0 -2.5798 7.9192 4.6402 H 0 0 0 0 0 0 -3.6082 4.4326 4.4160 H 0 0 0 0 0 0 -3.4796 1.4053 7.4659 H 0 0 0 0 0 0 -2.6041 3.0666 9.0932 H 0 0 0 0 0 0 -2.0411 6.4390 8.1008 H 0 0 0 0 0 0 -5.1863 2.0306 4.6537 H 0 0 0 0 0 0 -4.0773 0.8085 5.2551 H 0 0 0 0 0 0 -2.5636 2.3980 3.5508 H 0 0 0 0 0 0 -5.4139 0.1103 3.1817 H 0 0 0 0 0 0 -5.8113 -1.1362 1.0897 H 0 0 0 0 0 0 -4.2955 -0.8294 -0.8607 H 0 0 0 0 0 0 -2.3849 0.7276 -0.7139 H 0 0 0 0 0 0 0.0410 0.9802 0.1908 H 0 0 0 0 0 0 0.6769 2.6276 0.2664 H 0 0 0 0 0 0 -0.6479 2.2530 -0.8374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00280240 > -6.28421 > 8.98706e-05 > 1 > ZINC00280240-604 $$$$ ZINC00280313 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 10.5134 -1.7442 -2.6289 C 0 0 0 0 0 0 9.7809 -1.6842 -1.3047 C 0 0 0 0 0 0 10.4784 -1.3684 -0.1225 C 0 0 0 0 0 0 9.7929 -1.3032 1.1049 C 0 0 0 0 0 0 8.4055 -1.5540 1.1642 C 0 0 0 0 0 0 7.7038 -1.8807 -0.0225 C 0 0 0 0 0 0 8.3955 -1.9353 -1.2503 C 0 0 0 0 0 0 6.2104 -2.1462 -0.0151 C 0 0 0 0 0 0 5.4474 -0.9134 -0.0794 N 0 0 0 0 0 0 4.1079 -0.7669 -0.0613 C 0 0 0 0 0 0 3.2423 -1.8900 0.0236 C 0 0 0 0 0 0 1.8394 -1.7224 0.0430 C 0 0 0 0 0 0 1.3271 -0.4156 -0.0238 C 0 0 0 0 0 0 0.0270 0.0643 -0.0251 C 0 0 0 0 0 0 0.1650 1.4437 -0.1097 N 0 0 0 0 0 0 1.4837 1.8441 -0.1611 N 0 0 0 0 0 0 -0.5944 2.1113 -0.1336 H 0 0 0 0 0 0 2.1623 0.6820 -0.1066 C 0 0 0 0 0 0 3.5600 0.5365 -0.1275 C 0 0 0 0 0 0 7.6933 -1.4667 2.5028 C 0 0 0 0 0 0 10.4847 -0.7703 -3.1179 H 0 0 0 0 0 0 11.5565 -2.0271 -2.4852 H 0 0 0 0 0 0 10.0549 -2.4769 -3.2935 H 0 0 0 0 0 0 11.5400 -1.1705 -0.1515 H 0 0 0 0 0 0 10.3411 -1.0558 2.0023 H 0 0 0 0 0 0 7.8545 -2.1677 -2.1563 H 0 0 0 0 0 0 5.9386 -2.7081 0.8790 H 0 0 0 0 0 0 5.9515 -2.7751 -0.8682 H 0 0 0 0 0 0 6.0167 -0.0811 -0.1524 H 0 0 0 0 0 0 3.6422 -2.8916 0.0742 H 0 0 0 0 0 0 1.1818 -2.5761 0.1072 H 0 0 0 0 0 0 -0.9458 -0.4027 0.0229 H 0 0 0 0 0 0 4.1868 1.4126 -0.1927 H 0 0 0 0 0 0 7.3502 -2.4529 2.8153 H 0 0 0 0 0 0 8.3516 -1.0775 3.2797 H 0 0 0 0 0 0 6.8298 -0.8041 2.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 32 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00280313 > 22.0445 > 0.000115704 > 1 > ZINC00280313-605 $$$$ ZINC00280320 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.1130 0.3526 2.6671 C 0 0 0 0 0 0 1.5687 0.1235 3.9841 C 0 0 0 0 0 0 0.8120 0.6369 5.0503 C 0 0 0 0 0 0 -0.3554 1.3526 4.8227 C 0 0 0 0 0 0 -0.8241 1.5898 3.5190 C 0 0 0 0 0 0 -0.0807 1.0834 2.4280 C 0 0 0 0 0 0 -0.5335 1.3126 1.1812 N 0 0 0 0 0 0 0.0563 0.8590 -0.0661 C 0 0 0 0 0 0 -0.6329 1.4608 -1.2761 C 0 0 0 0 0 0 -1.4904 0.6338 -2.0424 C 0 0 0 0 0 0 -2.1621 1.2050 -3.1330 C 0 0 0 0 0 0 -2.0100 2.5346 -3.4596 C 0 0 0 0 0 0 -1.1729 3.3818 -2.7201 C 0 0 0 0 0 0 -0.4674 2.8388 -1.6180 C 0 0 0 0 0 0 0.4118 3.7290 -0.8431 N 0 3 0 0 0 0 -0.0688 4.7849 -0.4449 O 0 0 0 0 0 0 1.5837 3.4002 -0.6929 O 0 5 0 0 0 0 -2.7719 2.8274 -4.5434 O 0 0 0 0 0 0 -3.4164 1.6294 -4.8946 C 0 0 0 0 0 0 -3.0257 0.6194 -3.9996 O 0 0 0 0 0 0 -0.9887 1.8024 6.1106 C 0 0 0 0 0 0 0.0659 1.4422 7.1850 C 0 0 0 0 0 0 1.1109 0.5147 6.5190 C 0 0 0 0 0 0 1.6958 -0.0403 1.8484 H 0 0 0 0 0 0 2.4777 -0.4309 4.1640 H 0 0 0 0 0 0 -1.7334 2.1519 3.3668 H 0 0 0 0 0 0 -1.4239 1.7829 1.1057 H 0 0 0 0 0 0 -0.0173 -0.2288 -0.1094 H 0 0 0 0 0 0 1.1220 1.0877 -0.0904 H 0 0 0 0 0 0 -1.6381 -0.4072 -1.7948 H 0 0 0 0 0 0 -1.0656 4.4233 -2.9850 H 0 0 0 0 0 0 -3.1368 1.3470 -5.9104 H 0 0 0 0 0 0 -4.4973 1.7662 -4.8435 H 0 0 0 0 0 0 -1.2126 2.8696 6.0935 H 0 0 0 0 0 0 -1.9173 1.2524 6.2665 H 0 0 0 0 0 0 0.5705 2.3608 7.4871 H 0 0 0 0 0 0 -0.3738 1.0105 8.0845 H 0 0 0 0 0 0 0.9758 -0.5221 6.8287 H 0 0 0 0 0 0 2.1344 0.8168 6.7442 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 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 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 13 31 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 32 1 0 0 0 19 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 CHG 2 15 1 17 -1 M END > ZINC00280320 > 27.2369 > 7.38994e-05 > 1 > ZINC00280320-606 $$$$ ZINC00280330 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.3147 9.5518 0.1126 C 0 0 0 0 0 0 -7.5796 8.2280 0.0829 C 0 0 0 0 0 0 -7.3434 7.5222 1.2785 C 0 0 0 0 0 0 -6.6587 6.2931 1.2466 C 0 0 0 0 0 0 -6.2072 5.7564 0.0235 C 0 0 0 0 0 0 -6.4322 6.4702 -1.1796 C 0 0 0 0 0 0 -7.1210 7.7014 -1.1412 C 0 0 0 0 0 0 -5.9463 5.9350 -2.5154 C 0 0 0 0 0 0 -5.4617 4.4355 0.0373 C 0 0 0 0 0 0 -4.0245 4.6344 0.0662 N 0 0 0 0 0 0 -3.0620 3.6963 0.0539 C 0 0 0 0 0 0 -3.3751 2.3120 0.0082 C 0 0 0 0 0 0 -2.3484 1.3421 -0.0056 C 0 0 0 0 0 0 -1.0175 1.7841 0.0272 C 0 0 0 0 0 0 -0.7080 3.1296 0.0721 C 0 0 0 0 0 0 -1.7112 4.1137 0.0866 C 0 0 0 0 0 0 0.6743 3.2252 0.0957 C 0 0 0 0 0 0 1.1146 1.9084 0.0628 N 0 0 0 0 0 0 0.0765 1.0015 0.0199 N 0 0 0 0 0 0 2.0811 1.6102 0.0686 H 0 0 0 0 0 0 -7.6037 10.3745 0.1894 H 0 0 0 0 0 0 -8.9036 9.6889 -0.7948 H 0 0 0 0 0 0 -8.9936 9.6027 0.9642 H 0 0 0 0 0 0 -7.6834 7.9192 2.2240 H 0 0 0 0 0 0 -6.4764 5.7605 2.1687 H 0 0 0 0 0 0 -7.2982 8.2483 -2.0561 H 0 0 0 0 0 0 -6.5000 5.0366 -2.7881 H 0 0 0 0 0 0 -6.0809 6.6677 -3.3112 H 0 0 0 0 0 0 -4.8855 5.6870 -2.4690 H 0 0 0 0 0 0 -5.7403 3.8431 -0.8349 H 0 0 0 0 0 0 -5.7638 3.8596 0.9134 H 0 0 0 0 0 0 -3.7457 5.6047 0.1072 H 0 0 0 0 0 0 -4.4000 1.9759 -0.0164 H 0 0 0 0 0 0 -2.5752 0.2876 -0.0401 H 0 0 0 0 0 0 -1.4464 5.1596 0.1218 H 0 0 0 0 0 0 1.3694 4.0512 0.1312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 M END > ZINC00280330 > 6.44614 > 0.000132709 > 1 > ZINC00280330-607 $$$$ ZINC00280652 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.1284 9.6031 -2.0945 C 0 0 0 0 0 0 5.5142 9.0116 -0.7326 C 0 0 0 0 0 0 5.0694 7.6673 -0.6240 O 0 0 0 0 0 0 3.8440 7.3906 -0.1350 C 0 0 0 0 0 0 3.0462 8.2520 0.2358 O 0 0 0 0 0 0 3.5410 5.9288 -0.1129 C 0 0 0 0 0 0 4.4029 4.8531 -0.1102 C 0 0 0 0 0 0 3.6711 3.6434 -0.1492 N 0 0 0 0 0 0 2.2946 3.9109 -0.0808 C 0 0 0 0 0 0 2.2566 5.3229 -0.0861 C 0 0 0 0 0 0 1.0015 5.9768 -0.0801 C 0 0 0 0 0 0 -0.1929 5.2369 -0.0539 C 0 0 0 0 0 0 -0.1569 3.8217 -0.0231 C 0 0 0 0 0 0 1.0963 3.1466 -0.0296 C 0 0 0 0 0 0 1.1093 1.7321 0.0270 C 0 0 0 0 0 0 -0.0907 0.9986 0.0692 C 0 0 0 0 0 0 -1.3250 1.6681 0.0596 C 0 0 0 0 0 0 -1.3579 3.0731 0.0163 C 0 0 0 0 0 0 -1.3760 5.9211 -0.0529 O 0 0 0 0 0 0 4.2658 2.3186 -0.2505 C 0 0 0 0 0 0 5.9064 4.8332 -0.0721 C 0 0 0 0 0 0 5.5030 10.6216 -2.1942 H 0 0 0 0 0 0 5.5427 9.0114 -2.9109 H 0 0 0 0 0 0 4.0453 9.6347 -2.2173 H 0 0 0 0 0 0 5.1231 9.6250 0.0810 H 0 0 0 0 0 0 6.5992 9.0172 -0.6289 H 0 0 0 0 0 0 0.9376 7.0538 -0.0973 H 0 0 0 0 0 0 2.0265 1.1738 0.0551 H 0 0 0 0 0 0 -0.0624 -0.0805 0.1127 H 0 0 0 0 0 0 -2.2465 1.1047 0.0919 H 0 0 0 0 0 0 -2.3206 3.5586 0.0172 H 0 0 0 0 0 0 -2.1258 5.3517 -0.0134 H 0 0 0 0 0 0 3.7804 1.7624 -1.0519 H 0 0 0 0 0 0 5.3226 2.3627 -0.5042 H 0 0 0 0 0 0 4.1522 1.7894 0.6956 H 0 0 0 0 0 0 6.3193 4.6836 -1.0698 H 0 0 0 0 0 0 6.3161 5.7597 0.3262 H 0 0 0 0 0 0 6.2805 4.0457 0.5815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 20 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 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 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 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 END > ZINC00280652 > 23.2317 > 5.93314e-05 > 1 > ZINC00280652-608 $$$$ ZINC00282372 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.3050 -5.7293 8.4536 C 0 0 0 0 0 0 0.7522 -4.8731 7.2870 C 0 0 0 0 0 0 -0.0387 -4.7924 6.1238 C 0 0 0 0 0 0 0.3730 -3.9952 5.0384 C 0 0 0 0 0 0 1.5883 -3.2720 5.1037 C 0 0 0 0 0 0 2.3685 -3.3477 6.2770 C 0 0 0 0 0 0 1.9560 -4.1450 7.3618 C 0 0 0 0 0 0 2.0671 -2.4347 4.0611 N 0 0 0 0 0 0 1.7349 -2.3813 2.7607 C 0 0 0 0 0 0 0.8770 -3.0928 2.2389 O 0 0 0 0 0 0 2.4922 -1.3184 2.0063 C 0 0 0 0 0 0 1.9450 -0.5368 0.9176 C 0 0 0 0 0 0 2.8417 0.4080 0.4559 C 0 0 0 0 0 0 4.3561 0.3373 1.3042 S 0 0 0 0 0 0 3.8011 -0.9721 2.2944 C 0 0 0 0 0 0 4.6988 -1.4911 3.2263 N 0 0 0 0 0 0 2.6553 1.4699 -0.5840 C 0 0 0 0 0 0 1.2988 2.1759 -0.4729 C 0 0 0 0 0 0 0.1461 1.3880 -1.1157 C 0 0 0 0 0 0 0.2722 -0.1435 -1.0236 C 0 0 0 0 0 0 0.5301 -0.6954 0.3886 C 0 0 0 0 0 0 1.1619 -6.1029 9.0148 H 0 0 0 0 0 0 -0.3216 -5.1466 9.1292 H 0 0 0 0 0 0 -0.2697 -6.5889 8.1071 H 0 0 0 0 0 0 -0.9682 -5.3390 6.0566 H 0 0 0 0 0 0 -0.2655 -3.9501 4.1692 H 0 0 0 0 0 0 3.2941 -2.7957 6.3539 H 0 0 0 0 0 0 2.5676 -4.1929 8.2510 H 0 0 0 0 0 0 2.8629 -1.8425 4.2733 H 0 0 0 0 0 0 4.8016 -2.4986 3.2326 H 0 0 0 0 0 0 5.6083 -1.0465 3.2066 H 0 0 0 0 0 0 3.4379 2.2200 -0.4628 H 0 0 0 0 0 0 2.8021 1.0576 -1.5827 H 0 0 0 0 0 0 1.3561 3.1505 -0.9592 H 0 0 0 0 0 0 1.0821 2.3817 0.5766 H 0 0 0 0 0 0 0.0786 1.6563 -2.1708 H 0 0 0 0 0 0 -0.7953 1.7097 -0.6685 H 0 0 0 0 0 0 -0.6636 -0.5679 -1.3894 H 0 0 0 0 0 0 1.0374 -0.5143 -1.7066 H 0 0 0 0 0 0 -0.1838 -0.2631 1.0904 H 0 0 0 0 0 0 0.2785 -1.7524 0.3280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 21 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 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00282372 > 34.1619 > 9.6714e-05 > 1 > ZINC00282372-609 $$$$ ZINC00282386 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3582 -1.8642 5.5519 C 0 0 0 0 0 0 -3.3218 -1.0817 4.8631 O 0 0 0 0 0 0 -3.0704 -0.7264 3.5543 C 0 0 0 0 0 0 -1.9574 -1.1925 2.8151 C 0 0 0 0 0 0 -1.7441 -0.7999 1.4750 C 0 0 0 0 0 0 -2.6694 0.0879 0.8548 C 0 0 0 0 0 0 -3.7750 0.5515 1.6016 C 0 0 0 0 0 0 -3.9880 0.1523 2.9416 C 0 0 0 0 0 0 -5.0567 0.5759 3.7047 O 0 0 0 0 0 0 -5.9585 1.5208 3.1486 C 0 0 0 0 0 0 -2.5290 0.5619 -0.5387 N 0 3 0 0 0 0 -2.8879 1.7067 -0.7902 O 0 0 0 0 0 0 -2.0874 -0.2052 -1.3891 O 0 5 0 0 0 0 -0.4970 -1.3354 0.7721 C 0 0 0 0 0 0 0.5524 -0.2884 0.5627 C 0 0 0 0 0 0 0.6942 0.3404 -0.6181 N 0 0 0 0 0 0 0.1171 0.1722 -1.4309 H 0 0 0 0 0 0 1.7255 1.2502 -0.4727 C 0 0 0 0 0 0 2.3330 2.1877 -1.3255 C 0 0 0 0 0 0 3.3920 2.9740 -0.8282 C 0 0 0 0 0 0 3.8279 2.8158 0.5051 C 0 0 0 0 0 0 3.2086 1.8712 1.3525 C 0 0 0 0 0 0 2.1475 1.0739 0.8780 C 0 0 0 0 0 0 1.3976 0.0993 1.5156 N 0 0 0 0 0 0 -2.6825 -2.0060 6.5828 H 0 0 0 0 0 0 -2.2518 -2.8520 5.1020 H 0 0 0 0 0 0 -1.3861 -1.3697 5.5779 H 0 0 0 0 0 0 -1.2378 -1.8539 3.2722 H 0 0 0 0 0 0 -4.4622 1.2238 1.1119 H 0 0 0 0 0 0 -6.7158 1.7729 3.8908 H 0 0 0 0 0 0 -5.4490 2.4448 2.8718 H 0 0 0 0 0 0 -6.4744 1.1150 2.2775 H 0 0 0 0 0 0 -0.7499 -1.8178 -0.1710 H 0 0 0 0 0 0 -0.0508 -2.1290 1.3729 H 0 0 0 0 0 0 1.9959 2.3072 -2.3438 H 0 0 0 0 0 0 3.8726 3.7019 -1.4684 H 0 0 0 0 0 0 4.6403 3.4227 0.8808 H 0 0 0 0 0 0 3.5359 1.7473 2.3726 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 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 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 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00282386 > 12.4907 > 0.00019539 > 1 > ZINC00282386-610 $$$$ ZINC00282386 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.7226 -2.6808 4.5616 C 0 0 0 0 0 0 -2.6048 -1.5690 4.5558 O 0 0 0 0 0 0 -2.7678 -0.8497 3.3916 C 0 0 0 0 0 0 -1.9693 -1.0349 2.2380 C 0 0 0 0 0 0 -2.1736 -0.2629 1.0726 C 0 0 0 0 0 0 -3.2052 0.7197 1.0621 C 0 0 0 0 0 0 -4.0041 0.8904 2.2123 C 0 0 0 0 0 0 -3.7929 0.1197 3.3788 C 0 0 0 0 0 0 -4.5376 0.2570 4.5307 O 0 0 0 0 0 0 -5.6399 1.1530 4.5312 C 0 0 0 0 0 0 -3.4759 1.5826 -0.1040 N 0 3 0 0 0 0 -4.6428 1.7968 -0.4000 O 0 0 0 0 0 0 -2.5145 2.0590 -0.7039 O 0 5 0 0 0 0 -1.2907 -0.5546 -0.1388 C 0 0 0 0 0 0 0.0100 0.1948 -0.1091 C 0 0 0 0 0 0 1.2251 -0.2958 0.2733 N 0 0 0 0 0 0 1.3875 -1.2461 0.5829 H 0 0 0 0 0 0 2.1882 0.7074 0.1722 C 0 0 0 0 0 0 3.5534 0.7063 0.4426 C 0 0 0 0 0 0 4.2409 1.9212 0.2277 C 0 0 0 0 0 0 3.5723 3.0736 -0.2374 C 0 0 0 0 0 0 2.1865 3.0617 -0.5082 C 0 0 0 0 0 0 1.5213 1.8591 -0.2931 C 0 0 0 0 0 0 -1.7854 -3.1814 5.5280 H 0 0 0 0 0 0 -1.9916 -3.4098 3.7960 H 0 0 0 0 0 0 -0.6874 -2.3685 4.4207 H 0 0 0 0 0 0 -1.1911 -1.7818 2.2365 H 0 0 0 0 0 0 -4.7816 1.6391 2.1782 H 0 0 0 0 0 0 -6.1411 1.1038 5.4980 H 0 0 0 0 0 0 -5.3167 2.1838 4.3814 H 0 0 0 0 0 0 -6.3725 0.8871 3.7679 H 0 0 0 0 0 0 -1.8175 -0.3461 -1.0707 H 0 0 0 0 0 0 -1.0818 -1.6250 -0.1724 H 0 0 0 0 0 0 4.0834 -0.1661 0.8002 H 0 0 0 0 0 0 5.3057 1.9743 0.4234 H 0 0 0 0 0 0 4.1374 3.9861 -0.3888 H 0 0 0 0 0 0 1.6873 3.9531 -0.8643 H 0 0 0 0 0 0 0.1866 1.5010 -0.4528 N 0 3 0 0 0 0 -0.5801 2.0990 -0.7600 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 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 38 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 38 39 1 0 0 0 M CHG 3 11 1 13 -1 38 1 M END > ZINC00282386 > 44.6434 > 5.80886e-05 > 1 > ZINC00282386-611 $$$$ ZINC00282477 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9699 1.4970 -0.2135 C 0 0 0 0 0 0 1.1113 2.8984 -0.1835 C 0 0 0 0 0 0 -0.0283 3.7339 -0.2525 C 0 0 0 0 0 0 -1.3072 3.1441 -0.3516 C 0 0 0 0 0 0 -1.4484 1.7437 -0.3816 C 0 0 0 0 0 0 -0.3094 0.9178 -0.3126 C 0 0 0 0 0 0 -2.6940 1.1975 -0.4777 O 0 0 0 0 0 0 0.0850 5.2000 -0.2232 C 0 0 0 0 0 0 1.2201 5.7957 -0.1338 N 0 0 0 0 0 0 1.2128 7.1496 -0.1125 N 0 0 0 0 0 0 2.3128 7.9054 0.0189 C 0 0 0 0 0 0 3.4520 7.4417 0.0528 O 0 0 0 0 0 0 2.0441 9.3750 0.0169 C 0 0 0 0 0 0 2.7738 10.2684 1.0025 C 0 0 1 0 0 0 3.1009 11.2074 0.5601 H 0 0 0 0 0 0 1.2736 10.0667 1.1465 C 0 0 2 0 0 0 0.6487 10.8986 0.8270 H 0 0 0 0 0 0 0.7162 9.3506 2.3766 C 0 0 0 0 0 0 1.6867 9.3551 3.5660 C 0 0 0 0 0 0 3.0783 8.8684 3.1498 C 0 0 0 0 0 0 3.7143 9.8185 2.1204 C 0 0 0 0 0 0 1.8465 0.8677 -0.1603 H 0 0 0 0 0 0 2.1009 3.3286 -0.1071 H 0 0 0 0 0 0 -2.1917 3.7621 -0.4056 H 0 0 0 0 0 0 -0.4027 -0.1581 -0.3346 H 0 0 0 0 0 0 -2.6970 0.2527 -0.4920 H 0 0 0 0 0 0 -0.8370 5.7810 -0.2798 H 0 0 0 0 0 0 0.3106 7.5952 -0.1634 H 0 0 0 0 0 0 1.9481 9.7960 -0.9818 H 0 0 0 0 0 0 -0.2144 9.8370 2.6714 H 0 0 0 0 0 0 0.4464 8.3259 2.1269 H 0 0 0 0 0 0 1.2941 8.7230 4.3634 H 0 0 0 0 0 0 1.7614 10.3618 3.9798 H 0 0 0 0 0 0 3.0128 7.8564 2.7491 H 0 0 0 0 0 0 3.7260 8.7976 4.0243 H 0 0 0 0 0 0 4.6046 9.3656 1.6818 H 0 0 0 0 0 0 4.0548 10.7141 2.6412 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 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00282477 > 14_R_13_16_21_15 > 16_S_13_14_18_17 > 33.2707 > 9.19349e-05 > 1 > 14_R_13_16_21_15 > 16_S_13_14_18_17 > 14_R_13_16_21_15 > 16_S_13_14_18_17 > ZINC00282477-612 $$$$ ZINC00283151 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.2817 -1.7629 -0.8452 C 0 0 0 0 0 0 5.8856 -2.1351 -0.3897 C 0 0 0 0 0 0 5.5853 -3.4650 -0.0399 C 0 0 0 0 0 0 4.2862 -3.8057 0.3773 C 0 0 0 0 0 0 3.2771 -2.8228 0.4521 C 0 0 0 0 0 0 3.5728 -1.4797 0.1090 C 0 0 0 0 0 0 4.8813 -1.1492 -0.3211 C 0 0 0 0 0 0 2.5193 -0.5263 0.1719 N 0 0 0 0 0 0 2.5830 0.8129 0.2578 C 0 0 0 0 0 0 3.6129 1.4779 0.3273 O 0 0 0 0 0 0 1.2449 1.4923 0.2911 C 0 0 0 0 0 0 0.2818 1.1806 -0.6982 C 0 0 0 0 0 0 -0.9525 1.8576 -0.7320 C 0 0 0 0 0 0 -1.2313 2.8582 0.2151 C 0 0 0 0 0 0 -0.2819 3.1760 1.2006 C 0 0 0 0 0 0 0.9540 2.4956 1.2560 C 0 0 0 0 0 0 1.8880 2.8292 2.3431 N 0 3 0 0 0 0 2.2691 1.9159 3.0680 O 0 0 0 0 0 0 2.1536 4.0136 2.5144 O 0 5 0 0 0 0 -2.4154 3.5112 0.1796 F 0 0 0 0 0 0 1.8870 -3.2280 0.9130 C 0 0 0 0 0 0 7.3426 -1.7892 -1.9333 H 0 0 0 0 0 0 7.5421 -0.7581 -0.5104 H 0 0 0 0 0 0 8.0233 -2.4529 -0.4417 H 0 0 0 0 0 0 6.3482 -4.2287 -0.0911 H 0 0 0 0 0 0 4.0718 -4.8309 0.6420 H 0 0 0 0 0 0 5.1354 -0.1404 -0.6108 H 0 0 0 0 0 0 1.5928 -0.9126 0.2299 H 0 0 0 0 0 0 0.4962 0.4399 -1.4561 H 0 0 0 0 0 0 -1.6839 1.6241 -1.4925 H 0 0 0 0 0 0 -0.5052 3.9411 1.9299 H 0 0 0 0 0 0 1.1589 -3.0726 0.1168 H 0 0 0 0 0 0 1.8537 -4.2810 1.1943 H 0 0 0 0 0 0 1.5883 -2.6442 1.7844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00283151 > -6.43215 > 0.000119531 > 1 > ZINC00283151-613 $$$$ ZINC00283210 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5559 -2.0560 0.0125 C 0 0 0 0 0 0 -0.9296 -0.7637 -0.4523 C 0 0 0 0 0 0 -0.0056 0.1155 0.0443 C 0 0 0 0 0 0 0.9207 -0.5589 0.7897 O 0 0 0 0 0 0 0.5720 -1.8743 0.7609 C 0 0 0 0 0 0 0.1847 1.5542 -0.0560 C 0 0 0 0 0 0 1.1279 2.2026 0.4998 N 0 0 0 0 0 0 1.2056 3.5738 0.3462 C 0 0 0 0 0 0 2.3201 4.3718 0.1196 C 0 0 0 0 0 0 1.9909 5.7723 0.0256 C 0 0 0 0 0 0 0.6577 6.0188 0.2313 C 0 0 0 0 0 0 -0.2339 4.5650 0.5286 S 0 0 0 0 0 0 0.0043 7.3609 0.2367 C 0 0 0 0 0 0 1.0339 8.4864 0.4212 C 0 0 0 0 0 0 2.2618 8.2634 -0.4797 C 0 0 0 0 0 0 2.9574 6.9101 -0.2162 C 0 0 0 0 0 0 3.7239 3.8445 -0.0319 C 0 0 0 0 0 0 4.6295 4.4394 -0.6070 O 0 0 0 0 0 0 3.9637 2.6870 0.5671 N 0 0 0 0 0 0 -1.0487 -2.9992 -0.1759 H 0 0 0 0 0 0 -1.7733 -0.5052 -1.0754 H 0 0 0 0 0 0 1.2220 -2.5364 1.3155 H 0 0 0 0 0 0 -0.5574 2.0686 -0.6734 H 0 0 0 0 0 0 -0.7499 7.4116 1.0227 H 0 0 0 0 0 0 -0.5227 7.4995 -0.7079 H 0 0 0 0 0 0 1.3626 8.5054 1.4612 H 0 0 0 0 0 0 0.5752 9.4555 0.2225 H 0 0 0 0 0 0 2.9774 9.0790 -0.3726 H 0 0 0 0 0 0 1.9283 8.2860 -1.5181 H 0 0 0 0 0 0 3.6124 7.0091 0.6500 H 0 0 0 0 0 0 3.6094 6.6932 -1.0624 H 0 0 0 0 0 0 3.1590 2.2158 0.9643 H 0 0 0 0 0 0 4.8792 2.2775 0.5212 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00283210 > 5.91194 > 0.000132904 > 1 > ZINC00283210-614 $$$$ ZINC00284075 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1436 0.0520 0.7571 C 0 0 0 0 0 0 2.6767 1.4527 0.3837 C 0 0 0 0 0 0 1.4095 1.8576 0.1187 C 0 0 0 0 0 0 1.1553 3.3295 -0.2473 C 0 0 2 0 0 0 0.8427 3.2814 -1.2833 H 0 0 0 0 0 0 2.4030 4.1035 -0.2953 N 0 0 0 0 0 0 3.6443 3.6455 -0.0946 C 0 0 0 0 0 0 4.6264 4.3593 -0.2149 O 0 0 0 0 0 0 3.7353 2.3680 0.3032 N 0 0 0 0 0 0 0.1133 4.0361 0.6463 C 0 0 0 0 0 0 -1.0934 4.6010 0.1212 C 0 0 0 0 0 0 -1.4169 4.5999 -1.2628 C 0 0 0 0 0 0 -2.6201 5.1590 -1.7338 C 0 0 0 0 0 0 -3.5318 5.7364 -0.8361 C 0 0 0 0 0 0 -3.2347 5.7550 0.5362 C 0 0 0 0 0 0 -2.0307 5.1966 1.0132 C 0 0 0 0 0 0 -1.7775 5.2415 2.3953 C 0 0 0 0 0 0 -0.5894 4.7056 2.9079 C 0 0 0 0 0 0 0.3499 4.1165 2.0477 C 0 0 0 0 0 0 1.4907 3.6318 2.6198 O 0 0 0 0 0 0 0.2393 0.9244 0.1538 C 0 0 0 0 0 0 0.2266 -0.1649 0.7294 O 0 0 0 0 0 0 -0.8226 1.4063 -0.5165 O 0 0 0 0 0 0 -2.0430 0.6864 -0.5042 C 0 0 0 0 0 0 2.8342 -0.6692 -0.0005 H 0 0 0 0 0 0 4.2279 -0.0135 0.8530 H 0 0 0 0 0 0 2.7088 -0.2502 1.7109 H 0 0 0 0 0 0 2.3357 5.0781 -0.5497 H 0 0 0 0 0 0 4.6681 2.0285 0.4865 H 0 0 0 0 0 0 -0.7739 4.1822 -2.0167 H 0 0 0 0 0 0 -2.8428 5.1457 -2.7911 H 0 0 0 0 0 0 -4.4546 6.1665 -1.1980 H 0 0 0 0 0 0 -3.9380 6.2031 1.2232 H 0 0 0 0 0 0 -2.4890 5.6929 3.0710 H 0 0 0 0 0 0 -0.3937 4.7501 3.9696 H 0 0 0 0 0 0 2.1825 3.4593 1.9992 H 0 0 0 0 0 0 -2.7970 1.2252 -1.0778 H 0 0 0 0 0 0 -1.9166 -0.3023 -0.9471 H 0 0 0 0 0 0 -2.4119 0.5672 0.5155 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 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 29 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 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 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 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00284075 > 4_R_6_3_10_5 > 23.4309 > 9.43727e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00284075-615 $$$$ ZINC00284271 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.0797 11.3702 -3.3829 C 0 0 0 0 0 0 -2.8866 10.5461 -4.5077 C 0 0 0 0 0 0 -2.7269 9.1561 -4.3434 C 0 0 0 0 0 0 -2.7488 8.5780 -3.0548 C 0 0 0 0 0 0 -2.9594 9.4127 -1.9304 C 0 0 0 0 0 0 -3.1195 10.8030 -2.0950 C 0 0 0 0 0 0 -2.5910 7.0904 -2.9033 C 0 0 0 0 0 0 -2.9801 6.3317 -3.7903 O 0 0 0 0 0 0 -1.9668 6.7101 -1.7773 N 0 0 0 0 0 0 -1.6421 5.4719 -1.3283 C 0 0 0 0 0 0 -1.2533 5.1753 -0.0334 C 0 0 0 0 0 0 -0.9469 3.7830 0.1411 C 0 0 0 0 0 0 -1.0921 3.0533 -1.0087 C 0 0 0 0 0 0 -1.6079 4.0383 -2.3371 S 0 0 0 0 0 0 -0.8493 1.5874 -1.1539 C 0 0 0 0 0 0 -0.0524 1.0232 0.0347 C 0 0 0 0 0 0 -0.5621 1.5913 1.3731 C 0 0 0 0 0 0 -0.4898 3.1326 1.4227 C 0 0 0 0 0 0 -1.1834 6.1589 1.1198 C 0 0 0 0 0 0 -0.7536 7.4257 0.6449 O 0 0 0 0 0 0 -3.2050 12.4358 -3.5096 H 0 0 0 0 0 0 -2.8645 10.9774 -5.4981 H 0 0 0 0 0 0 -2.5859 8.5258 -5.2109 H 0 0 0 0 0 0 -3.0102 8.9946 -0.9355 H 0 0 0 0 0 0 -3.2792 11.4349 -1.2334 H 0 0 0 0 0 0 -1.6825 7.4537 -1.1531 H 0 0 0 0 0 0 -0.3264 1.3815 -2.0886 H 0 0 0 0 0 0 -1.8117 1.0788 -1.2214 H 0 0 0 0 0 0 -0.0909 -0.0666 0.0315 H 0 0 0 0 0 0 0.9978 1.2953 -0.0803 H 0 0 0 0 0 0 -1.6009 1.2832 1.5002 H 0 0 0 0 0 0 -0.0113 1.1618 2.2104 H 0 0 0 0 0 0 0.5408 3.4286 1.6217 H 0 0 0 0 0 0 -1.0781 3.4884 2.2688 H 0 0 0 0 0 0 -2.1576 6.2601 1.5992 H 0 0 0 0 0 0 -0.4797 5.8269 1.8831 H 0 0 0 0 0 0 -0.5572 7.9733 1.3916 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 10 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 11 19 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 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 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00284271 > 14.5306 > 7.00736e-05 > 1 > ZINC00284271-616 $$$$ ZINC00285876 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.8103 6.9803 2.8465 C 0 0 0 0 0 0 1.6096 6.8529 1.3518 C 0 0 0 0 0 0 1.5700 5.6115 0.6752 C 0 0 0 0 0 0 1.6829 4.2642 1.0795 C 0 0 0 0 0 0 1.5700 3.4149 -0.0316 N 0 0 0 0 0 0 1.3836 4.2731 -1.1259 C 0 0 0 0 0 0 1.3822 5.6171 -0.6944 C 0 0 0 0 0 0 1.2375 6.8645 -1.3455 C 0 0 0 0 0 0 1.2838 8.0271 -0.6493 N 0 0 0 0 0 0 1.4674 8.0214 0.6789 N 0 0 0 0 0 0 1.0227 7.0057 -2.8371 C 0 0 0 0 0 0 1.2199 3.8372 -2.5492 C 0 0 0 0 0 0 1.6257 2.0018 -0.0471 C 0 0 0 0 0 0 0.4288 1.2808 -0.2320 C 0 0 0 0 0 0 0.4463 -0.1270 -0.2614 C 0 0 0 0 0 0 1.6642 -0.8166 -0.1058 C 0 0 0 0 0 0 2.8636 -0.1013 0.0789 C 0 0 0 0 0 0 2.8526 1.3078 0.1098 C 0 0 0 0 0 0 4.0076 1.9702 0.2841 N 0 0 0 0 0 0 1.8923 3.8140 2.4925 C 0 0 0 0 0 0 2.7577 6.5323 3.1423 H 0 0 0 0 0 0 1.8273 8.0277 3.1495 H 0 0 0 0 0 0 0.9974 6.4914 3.3812 H 0 0 0 0 0 0 1.8829 6.6198 -3.3819 H 0 0 0 0 0 0 0.1282 6.4669 -3.1454 H 0 0 0 0 0 0 0.8936 8.0524 -3.1145 H 0 0 0 0 0 0 0.2373 4.1127 -2.9310 H 0 0 0 0 0 0 1.9813 4.2863 -3.1857 H 0 0 0 0 0 0 1.3169 2.7567 -2.6515 H 0 0 0 0 0 0 -0.5027 1.8146 -0.3498 H 0 0 0 0 0 0 -0.4737 -0.6761 -0.4016 H 0 0 0 0 0 0 1.6799 -1.8967 -0.1259 H 0 0 0 0 0 0 3.7888 -0.6452 0.2010 H 0 0 0 0 0 0 4.8869 1.5201 0.0808 H 0 0 0 0 0 0 3.9858 2.9727 0.1406 H 0 0 0 0 0 0 2.8370 4.1884 2.8852 H 0 0 0 0 0 0 1.0835 4.1560 3.1370 H 0 0 0 0 0 0 1.9237 2.7271 2.5658 H 0 0 0 0 0 0 1 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 2 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 20 1 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 9 10 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 11 26 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 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00285876 > 38.9643 > 9.43255e-05 > 1 > ZINC00285876-617 $$$$ ZINC00287361 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9728 0.3492 -0.5843 C 0 0 0 0 0 0 0.2289 0.3277 0.3680 C 0 0 0 0 0 0 -0.1948 0.5712 1.7021 O 0 0 0 0 0 0 -0.2246 1.8220 2.2081 C 0 0 0 0 0 0 0.1456 2.7972 1.5490 O 0 0 0 0 0 0 -0.7101 1.8802 3.5993 C 0 0 0 0 0 0 -1.6007 0.9267 4.2258 C 0 0 0 0 0 0 -1.8653 1.2470 5.5351 C 0 0 0 0 0 0 -1.0758 2.7020 6.0410 S 0 0 0 0 0 0 -0.3620 2.9007 4.4678 C 0 0 0 0 0 0 0.4501 4.0114 4.2776 N 0 0 0 0 0 0 -2.2194 -0.2979 3.5952 C 0 0 1 0 0 0 -2.4127 -0.1181 2.5371 H 0 0 0 0 0 0 -1.3347 -1.5520 3.7627 C 0 0 0 0 0 0 -1.8998 -2.6415 3.0401 O 0 0 0 0 0 0 -3.2527 -2.8047 3.2280 C 0 0 0 0 0 0 -3.8580 -4.0111 2.8272 C 0 0 0 0 0 0 -5.2385 -4.2114 3.0230 C 0 0 0 0 0 0 -6.0189 -3.2025 3.6205 C 0 0 0 0 0 0 -5.4208 -1.9894 4.0136 C 0 0 0 0 0 0 -4.0436 -1.7792 3.8086 C 0 0 0 0 0 0 -3.4859 -0.5806 4.1892 O 0 0 0 0 0 0 -1.4522 1.3286 -0.5925 H 0 0 0 0 0 0 -0.6617 0.1238 -1.6043 H 0 0 0 0 0 0 -1.7190 -0.3899 -0.2911 H 0 0 0 0 0 0 0.6980 -0.6559 0.3375 H 0 0 0 0 0 0 0.9901 1.0424 0.0508 H 0 0 0 0 0 0 -2.5011 0.7144 6.2279 H 0 0 0 0 0 0 0.7700 4.2722 3.3525 H 0 0 0 0 0 0 0.5460 4.7396 4.9707 H 0 0 0 0 0 0 -0.3277 -1.3777 3.3856 H 0 0 0 0 0 0 -1.2341 -1.8171 4.8163 H 0 0 0 0 0 0 -3.2573 -4.7874 2.3767 H 0 0 0 0 0 0 -5.6970 -5.1412 2.7185 H 0 0 0 0 0 0 -7.0772 -3.3569 3.7746 H 0 0 0 0 0 0 -6.0199 -1.2125 4.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 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 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 > ZINC00287361 > 12_S_22_14_7_13 > 30.7986 > 8.20327e-05 > 1 > 12_S_22_14_7_13 > 12_S_22_14_7_13 > ZINC00287361-618 $$$$ ZINC00287363 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.5213 5.9305 -1.5702 C 0 0 0 0 0 0 1.7375 5.0085 -1.4209 C 0 0 0 0 0 0 1.4014 3.6829 -1.8063 O 0 0 0 0 0 0 1.5795 3.2580 -3.0748 C 0 0 0 0 0 0 2.0712 3.9873 -3.9401 O 0 0 0 0 0 0 1.1561 1.8620 -3.2904 C 0 0 0 0 0 0 0.1526 1.1538 -2.5247 C 0 0 0 0 0 0 -0.0155 -0.1382 -2.9598 C 0 0 0 0 0 0 1.0029 -0.5299 -4.3035 S 0 0 0 0 0 0 1.6848 1.0697 -4.2952 C 0 0 0 0 0 0 2.6495 1.3509 -5.2541 N 0 0 0 0 0 0 -0.6663 1.6889 -1.3745 C 0 0 2 0 0 0 -0.8659 2.7514 -1.5181 H 0 0 0 0 0 0 0.0224 1.4626 -0.0113 C 0 0 0 0 0 0 -0.7263 2.0995 1.0195 O 0 0 0 0 0 0 -2.0810 1.8685 0.9607 C 0 0 0 0 0 0 -2.8762 2.1759 2.0814 C 0 0 0 0 0 0 -4.2636 1.9340 2.0546 C 0 0 0 0 0 0 -4.8606 1.3838 0.9035 C 0 0 0 0 0 0 -4.0719 1.0844 -0.2244 C 0 0 0 0 0 0 -2.6865 1.3361 -0.2072 C 0 0 0 0 0 0 -1.9402 1.0471 -1.3263 O 0 0 0 0 0 0 0.1967 5.9901 -2.6094 H 0 0 0 0 0 0 -0.3182 5.5723 -0.9738 H 0 0 0 0 0 0 0.7597 6.9412 -1.2389 H 0 0 0 0 0 0 2.0501 4.9870 -0.3768 H 0 0 0 0 0 0 2.5873 5.3895 -1.9895 H 0 0 0 0 0 0 -0.7010 -0.8792 -2.5740 H 0 0 0 0 0 0 2.9737 2.2984 -5.4067 H 0 0 0 0 0 0 2.8786 0.7087 -5.9991 H 0 0 0 0 0 0 0.1171 0.3969 0.2025 H 0 0 0 0 0 0 1.0307 1.8746 -0.0056 H 0 0 0 0 0 0 -2.4163 2.5900 2.9665 H 0 0 0 0 0 0 -4.8683 2.1666 2.9192 H 0 0 0 0 0 0 -5.9242 1.1942 0.8835 H 0 0 0 0 0 0 -4.5300 0.6690 -1.1099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 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 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 > ZINC00287363 > 12_R_22_14_7_13 > 30.7986 > 0.000111706 > 1 > 12_R_22_14_7_13 > 12_R_22_14_7_13 > ZINC00287363-619 $$$$ ZINC00288555 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5311 4.2302 0.4799 C 0 0 0 0 0 0 1.1895 3.5549 0.2834 C 0 0 0 0 0 0 1.1224 2.1800 0.0064 C 0 0 0 0 0 0 -0.1215 1.5438 -0.1864 C 0 0 0 0 0 0 -1.3336 2.2910 -0.1019 C 0 0 0 0 0 0 -1.2545 3.6884 0.1898 C 0 0 0 0 0 0 0.0032 4.3013 0.3715 C 0 0 0 0 0 0 -2.4821 4.5791 0.3410 C 0 0 0 0 0 0 -2.6230 1.5816 -0.3076 C 0 0 0 0 0 0 -3.6707 2.1360 -0.8042 N 0 0 0 0 0 0 -4.7801 1.3706 -0.9386 N 0 0 0 0 0 0 -5.9617 1.8259 -1.3813 C 0 0 0 0 0 0 -6.1897 3.0061 -1.6449 O 0 0 0 0 0 0 -7.0539 0.7960 -1.4521 C 0 0 0 0 0 0 -6.7789 -0.5399 -1.8303 C 0 0 0 0 0 0 -7.8192 -1.4875 -1.9018 C 0 0 0 0 0 0 -9.1420 -1.1086 -1.6086 C 0 0 0 0 0 0 -9.4283 0.2228 -1.2492 C 0 0 0 0 0 0 -8.3879 1.1702 -1.1771 C 0 0 0 0 0 0 -10.1379 -2.0359 -1.6818 O 0 0 0 0 0 0 -0.1045 0.0525 -0.5006 C 0 0 0 0 0 0 2.9012 4.6137 -0.4712 H 0 0 0 0 0 0 2.4486 5.0639 1.1779 H 0 0 0 0 0 0 3.2664 3.5307 0.8786 H 0 0 0 0 0 0 2.0381 1.6107 -0.0643 H 0 0 0 0 0 0 0.0601 5.3589 0.5859 H 0 0 0 0 0 0 -2.9612 4.7373 -0.6259 H 0 0 0 0 0 0 -3.2082 4.1324 1.0207 H 0 0 0 0 0 0 -2.2230 5.5582 0.7436 H 0 0 0 0 0 0 -2.6626 0.5280 -0.0294 H 0 0 0 0 0 0 -4.6972 0.4031 -0.6721 H 0 0 0 0 0 0 -5.7755 -0.8483 -2.0838 H 0 0 0 0 0 0 -7.6052 -2.5065 -2.1906 H 0 0 0 0 0 0 -10.4395 0.5323 -1.0300 H 0 0 0 0 0 0 -8.6123 2.1935 -0.9086 H 0 0 0 0 0 0 -10.9957 -1.6848 -1.4997 H 0 0 0 0 0 0 -0.5576 -0.5166 0.3114 H 0 0 0 0 0 0 -0.6456 -0.1560 -1.4243 H 0 0 0 0 0 0 0.9131 -0.3163 -0.6319 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 10 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 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 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00288555 > 23.692 > 0.000103388 > 1 > ZINC00288555-620 $$$$ ZINC00289653 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7460 -2.5596 0.0921 C 0 0 0 0 0 0 1.3358 -1.9760 0.0585 C 0 0 0 0 0 0 1.2494 -0.5349 -0.0357 C 0 0 0 0 0 0 0.0664 0.0913 -0.0548 C 0 0 0 0 0 0 -1.1355 -0.6484 0.0264 N 0 0 0 0 0 0 -1.1551 -2.0245 0.0552 C 0 0 0 0 0 0 -2.2515 -2.6064 0.0540 O 0 0 0 0 0 0 0.1790 -2.7094 0.1009 C 0 0 0 0 0 0 0.2071 -4.2020 0.1941 C 0 0 0 0 0 0 1.2089 -4.8960 0.3361 O 0 0 0 0 0 0 -0.9394 -4.8722 0.1105 N 0 0 0 0 0 0 -2.3082 0.0720 -0.0505 N 0 0 0 0 0 0 -3.0545 0.1758 0.9972 C 0 0 0 0 0 0 -4.3173 0.9293 0.9925 C 0 0 0 0 0 0 -4.7848 1.5887 -0.1690 C 0 0 0 0 0 0 -5.9984 2.3048 -0.1427 C 0 0 0 0 0 0 -6.7540 2.3680 1.0423 C 0 0 0 0 0 0 -6.2969 1.7147 2.2016 C 0 0 0 0 0 0 -5.0835 0.9980 2.1771 C 0 0 0 0 0 0 -7.9185 3.0560 1.0677 F 0 0 0 0 0 0 -0.0384 1.6104 -0.1592 C 0 0 0 0 0 0 3.5089 -1.7852 0.0116 H 0 0 0 0 0 0 2.9228 -3.0917 1.0277 H 0 0 0 0 0 0 2.9003 -3.2513 -0.7371 H 0 0 0 0 0 0 2.1559 0.0504 -0.0987 H 0 0 0 0 0 0 -1.8017 -4.3375 0.0177 H 0 0 0 0 0 0 -0.9272 -5.8766 0.1668 H 0 0 0 0 0 0 -2.7510 -0.3081 1.9272 H 0 0 0 0 0 0 -4.2176 1.5486 -1.0882 H 0 0 0 0 0 0 -6.3532 2.8064 -1.0308 H 0 0 0 0 0 0 -6.8816 1.7656 3.1082 H 0 0 0 0 0 0 -4.7471 0.5005 3.0754 H 0 0 0 0 0 0 0.9474 2.0705 -0.2299 H 0 0 0 0 0 0 -0.6003 1.8998 -1.0481 H 0 0 0 0 0 0 -0.5345 2.0263 0.7182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00289653 > 43.7681 > 5.54605e-05 > 1 > ZINC00289653-621 $$$$ ZINC00290540 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.1415 1.2482 -0.4167 C 0 0 0 0 0 0 1.0982 1.9135 -0.4572 C 0 0 0 0 0 0 1.2058 3.1899 0.1282 C 0 0 0 0 0 0 0.0650 3.7185 0.7647 C 0 0 0 0 0 0 -1.1281 3.0918 0.7993 N 0 0 0 0 0 0 -1.2230 1.8790 0.2206 C 0 0 0 0 0 0 2.5161 3.9183 0.1190 C 0 0 0 0 0 0 3.5744 3.2919 0.1424 O 0 0 0 0 0 0 2.4421 5.2542 0.0110 N 0 0 0 0 0 0 3.5197 6.0737 -0.0060 N 0 0 0 0 0 0 3.3533 7.3465 -0.1138 C 0 0 0 0 0 0 2.0242 8.0844 -0.2305 C 0 0 0 0 0 0 2.0216 8.8822 -1.5573 C 0 0 0 0 0 0 3.2158 9.8670 -1.5838 C 0 0 1 0 0 0 3.0973 10.8515 -0.3985 C 0 0 0 0 0 0 3.1043 10.0629 0.9305 C 0 0 1 0 0 0 1.9102 9.0777 0.9517 C 0 0 0 0 0 0 4.4254 9.2644 1.0493 C 0 0 0 0 0 0 4.5485 8.2733 -0.1333 C 0 0 0 0 0 0 4.5366 9.0687 -1.4612 C 0 0 0 0 0 0 -0.2598 0.2710 -0.8611 H 0 0 0 0 0 0 1.9503 1.4516 -0.9359 H 0 0 0 0 0 0 0.0975 4.6812 1.2543 H 0 0 0 0 0 0 -2.1883 1.3968 0.2691 H 0 0 0 0 0 0 1.5492 5.7113 -0.0687 H 0 0 0 0 0 0 1.1669 7.4138 -0.2164 H 0 0 0 0 0 0 2.0781 8.2007 -2.4080 H 0 0 0 0 0 0 1.0832 9.4273 -1.6670 H 0 0 0 0 0 0 3.2110 10.4232 -2.5222 H 0 0 0 0 0 0 2.1822 11.4392 -0.4848 H 0 0 0 0 0 0 3.9215 11.5662 -0.4176 H 0 0 0 0 0 0 3.0209 10.7574 1.7677 H 0 0 0 0 0 0 1.8870 8.5364 1.8992 H 0 0 0 0 0 0 0.9696 9.6268 0.8927 H 0 0 0 0 0 0 4.4575 8.7251 1.9977 H 0 0 0 0 0 0 5.2780 9.9445 1.0588 H 0 0 0 0 0 0 5.4759 7.7046 -0.0480 H 0 0 0 0 0 0 5.3914 9.7449 -1.5008 H 0 0 0 0 0 0 4.6481 8.3894 -2.3081 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00290540 > 10.9946 > 0.000124431 > 1 > 14_S_13_20_15_29 > 16_R_17_18_15_32 > 14_S_13_20_15_29 > 16_R_17_18_15_32 > ZINC00290540-622 $$$$ ZINC00291349 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.5922 -2.2529 -0.1909 C 0 0 0 0 0 0 0.9306 -0.7835 -0.0480 C 0 0 0 0 0 0 2.0485 -0.3846 0.7114 C 0 0 0 0 0 0 2.3626 0.9814 0.8458 C 0 0 0 0 0 0 1.5664 1.9652 0.2174 C 0 0 0 0 0 0 0.4412 1.5597 -0.5316 C 0 0 0 0 0 0 0.1259 0.1939 -0.6666 C 0 0 0 0 0 0 1.8211 3.2844 0.3384 N 0 0 0 0 0 0 2.9550 4.0645 0.3730 C 0 0 0 0 0 0 2.7042 5.3594 0.3622 N 0 0 0 0 0 0 3.8111 6.0748 0.3894 C 0 0 0 0 0 0 5.0572 5.6491 0.4226 N 0 0 0 0 0 0 5.1378 4.3263 0.4248 C 0 0 0 0 0 0 4.1295 3.4668 0.4019 N 0 0 0 0 0 0 6.7240 3.6514 0.4663 Cl 0 0 0 0 0 0 3.6041 7.4356 0.3815 N 0 0 0 0 0 0 4.5953 8.5031 0.3869 C 0 0 0 0 0 0 5.1266 8.7737 -1.0286 C 0 0 0 0 0 0 4.0107 9.7766 1.0131 C 0 0 0 0 0 0 -0.0674 -2.5674 0.6181 H 0 0 0 0 0 0 0.0907 -2.4473 -1.1394 H 0 0 0 0 0 0 1.4942 -2.8647 -0.1569 H 0 0 0 0 0 0 2.6714 -1.1217 1.1965 H 0 0 0 0 0 0 3.2208 1.2628 1.4382 H 0 0 0 0 0 0 -0.1891 2.2905 -1.0168 H 0 0 0 0 0 0 -0.7367 -0.0984 -1.2475 H 0 0 0 0 0 0 1.0075 3.8642 0.2218 H 0 0 0 0 0 0 2.6317 7.6970 0.3638 H 0 0 0 0 0 0 5.4317 8.1772 1.0085 H 0 0 0 0 0 0 4.3317 9.0922 -1.7036 H 0 0 0 0 0 0 5.8868 9.5555 -1.0184 H 0 0 0 0 0 0 5.5882 7.8814 -1.4534 H 0 0 0 0 0 0 3.6682 9.5944 2.0324 H 0 0 0 0 0 0 4.7614 10.5663 1.0612 H 0 0 0 0 0 0 3.1671 10.1596 0.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00291349 > -197.805 > 0.000103781 > 1 > ZINC00291349-623 $$$$ ZINC00291625 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1450 -2.4981 0.9316 C 0 0 0 0 0 0 1.1135 -2.3473 -0.0768 C 0 0 0 0 0 0 0.9599 -1.3432 -1.0515 C 0 0 0 0 0 0 -0.1614 -0.4833 -1.0348 C 0 0 0 0 0 0 -1.1327 -0.6269 -0.0069 C 0 0 0 0 0 0 -0.9697 -1.6389 0.9688 C 0 0 0 0 0 0 -2.2899 0.3208 0.1022 C 0 0 0 0 0 0 -2.1305 1.5349 0.0157 O 0 0 0 0 0 0 -3.4832 -0.2545 0.2871 N 0 0 0 0 0 0 -4.7297 0.4908 0.3952 C 0 0 0 0 0 0 -5.9250 -0.4626 0.5525 C 0 0 0 0 0 0 -7.2552 0.2690 0.6136 C 0 0 0 0 0 0 -8.1318 0.2374 -0.4091 C 0 0 0 0 0 0 -9.4917 0.9128 -0.3889 C 0 0 0 0 0 0 -9.9208 1.3209 1.0301 C 0 0 0 0 0 0 -8.7576 1.9656 1.7932 C 0 0 0 0 0 0 -7.5621 1.0033 1.9146 C 0 0 0 0 0 0 -0.3009 0.5157 -2.1092 N 0 3 0 0 0 0 0.6654 1.2347 -2.3402 O 0 0 0 0 0 0 -1.3356 0.5087 -2.7695 O 0 5 0 0 0 0 0.2656 -3.2632 1.6858 H 0 0 0 0 0 0 1.9750 -2.9996 -0.1032 H 0 0 0 0 0 0 1.7012 -1.2308 -1.8300 H 0 0 0 0 0 0 -1.6881 -1.7433 1.7698 H 0 0 0 0 0 0 -3.5200 -1.2607 0.3133 H 0 0 0 0 0 0 -4.6605 1.1738 1.2432 H 0 0 0 0 0 0 -4.8576 1.1081 -0.4966 H 0 0 0 0 0 0 -5.9436 -1.1610 -0.2857 H 0 0 0 0 0 0 -5.8196 -1.0659 1.4550 H 0 0 0 0 0 0 -7.8780 -0.2848 -1.3207 H 0 0 0 0 0 0 -9.4423 1.7896 -1.0357 H 0 0 0 0 0 0 -10.2341 0.2416 -0.8220 H 0 0 0 0 0 0 -10.7702 2.0034 0.9816 H 0 0 0 0 0 0 -10.2641 0.4407 1.5759 H 0 0 0 0 0 0 -8.4441 2.8699 1.2692 H 0 0 0 0 0 0 -9.0827 2.2829 2.7847 H 0 0 0 0 0 0 -7.7657 0.2550 2.6813 H 0 0 0 0 0 0 -6.6889 1.5627 2.2493 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 18 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 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 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 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00291625 > 2.65646 > 0.00011926 > 1 > ZINC00291625-624 $$$$ ZINC00292702 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2070 1.5353 0.0151 C 0 0 0 0 0 0 -0.0601 0.0413 0.0719 C 0 0 0 0 0 0 0.0393 -0.7871 1.1676 C 0 0 0 0 0 0 0.1318 -2.1438 0.6966 C 0 0 0 0 0 0 0.2484 -3.4290 1.2883 C 0 0 0 0 0 0 0.3245 -4.5981 0.5051 C 0 0 0 0 0 0 0.2897 -4.5084 -0.8975 C 0 0 0 0 0 0 0.1788 -3.2536 -1.5148 C 0 0 0 0 0 0 0.0987 -2.0876 -0.7283 C 0 0 0 0 0 0 -0.0122 -0.7463 -1.0806 N 0 0 0 0 0 0 -0.0670 -0.2763 -2.4091 C 0 0 0 0 0 0 -1.1783 -0.5803 -3.2197 C 0 0 0 0 0 0 -1.2344 -0.1115 -4.5468 C 0 0 0 0 0 0 -0.1761 0.6686 -5.0770 C 0 0 0 0 0 0 0.9298 0.9649 -4.2551 C 0 0 0 0 0 0 0.9895 0.4967 -2.9287 C 0 0 0 0 0 0 -0.1480 1.1681 -6.3601 O 0 0 0 0 0 0 -1.2378 0.8690 -7.2201 C 0 0 0 0 0 0 0.3634 -5.6279 -1.6666 O 0 0 0 0 0 0 0.0554 -0.4142 2.5502 N 0 3 0 0 0 0 0.3352 0.7468 2.8288 O 0 0 0 0 0 0 -0.2082 -1.2746 3.3830 O 0 5 0 0 0 0 0.7642 2.0222 0.1057 H 0 0 0 0 0 0 -0.6663 1.8687 -0.9154 H 0 0 0 0 0 0 -0.8398 1.8993 0.8247 H 0 0 0 0 0 0 0.2781 -3.5173 2.3645 H 0 0 0 0 0 0 0.4104 -5.5567 0.9969 H 0 0 0 0 0 0 0.1586 -3.1843 -2.5919 H 0 0 0 0 0 0 -1.9900 -1.1744 -2.8254 H 0 0 0 0 0 0 -2.1012 -0.3651 -5.1371 H 0 0 0 0 0 0 1.7421 1.5568 -4.6506 H 0 0 0 0 0 0 1.8464 0.7299 -2.3139 H 0 0 0 0 0 0 -1.3418 -0.2060 -7.3731 H 0 0 0 0 0 0 -2.1742 1.2721 -6.8321 H 0 0 0 0 0 0 -1.0623 1.3246 -8.1946 H 0 0 0 0 0 0 0.4474 -6.4277 -1.1709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00292702 > 9.15758 > 0.000128715 > 1 > ZINC00292702-625 $$$$ ZINC00293942 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6182 2.0947 0.3670 C 0 0 0 0 0 0 -0.2628 1.5149 0.0982 C 0 0 0 0 0 0 0.9222 2.3062 0.0063 C 0 0 0 0 0 0 2.0494 1.5677 -0.2321 C 0 0 0 0 0 0 1.6896 -0.1276 -0.3469 S 0 0 0 0 0 0 -0.0120 0.1733 -0.0799 C 0 0 0 0 0 0 -0.9877 -0.9700 -0.0451 C 0 0 1 0 0 0 -2.0001 -0.5678 -0.0276 H 0 0 0 0 0 0 -0.9299 -1.8576 -1.2813 C 0 0 0 0 0 0 -0.8416 -3.2009 -1.1793 C 0 0 0 0 0 0 -0.8522 -4.1473 -2.3652 C 0 0 0 0 0 0 -1.4269 -3.4791 -3.6241 C 0 0 0 0 0 0 -0.8035 -2.0921 -3.8312 C 0 0 0 0 0 0 -1.0717 -1.1610 -2.6333 C 0 0 0 0 0 0 -0.7727 -3.8581 0.0258 O 0 0 0 0 0 0 -0.7714 -3.1463 1.2005 C 0 0 0 0 0 0 -0.8580 -1.7966 1.2239 C 0 0 0 0 0 0 -0.8697 -1.0701 2.4540 C 0 0 0 0 0 0 -0.9129 -0.5145 3.4706 N 0 0 0 0 0 0 -0.6720 -3.9726 2.3040 N 0 0 0 0 0 0 -2.0471 1.6851 1.2820 H 0 0 0 0 0 0 -1.5749 3.1775 0.4860 H 0 0 0 0 0 0 -2.3072 1.8838 -0.4509 H 0 0 0 0 0 0 0.9083 3.3807 0.1218 H 0 0 0 0 0 0 3.0677 1.9117 -0.3412 H 0 0 0 0 0 0 0.1746 -4.4659 -2.5471 H 0 0 0 0 0 0 -1.4228 -5.0423 -2.1152 H 0 0 0 0 0 0 -1.2493 -4.1102 -4.4956 H 0 0 0 0 0 0 -2.5092 -3.3809 -3.5275 H 0 0 0 0 0 0 0.2735 -2.2026 -3.9671 H 0 0 0 0 0 0 -1.1813 -1.6372 -4.7476 H 0 0 0 0 0 0 -0.3989 -0.3049 -2.6896 H 0 0 0 0 0 0 -2.0852 -0.7639 -2.6945 H 0 0 0 0 0 0 -0.5934 -3.6256 3.2513 H 0 0 0 0 0 0 -0.5614 -4.9712 2.1934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00293942 > 7_S_6_17_9_8 > 26.964 > 0.000119218 > 1 > 7_S_6_17_9_8 > 7_S_6_17_9_8 > ZINC00293942-626 $$$$ ZINC00293945 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3107 -2.0045 -0.5669 C 0 0 0 0 0 0 -1.4500 -1.4196 -1.6451 C 0 0 0 0 0 0 -1.6183 -1.7220 -3.0305 C 0 0 0 0 0 0 -0.7155 -1.0844 -3.8374 C 0 0 0 0 0 0 0.3744 -0.0931 -2.9178 S 0 0 0 0 0 0 -0.4121 -0.5435 -1.4227 C 0 0 0 0 0 0 0.0820 0.0054 -0.1131 C 0 0 2 0 0 0 -0.5793 -0.3383 0.6815 H 0 0 0 0 0 0 0.0392 1.5249 -0.0374 C 0 0 0 0 0 0 1.1005 2.2387 0.3939 C 0 0 0 0 0 0 1.1284 3.7535 0.4830 C 0 0 0 0 0 0 0.0043 4.3976 -0.3445 C 0 0 0 0 0 0 -1.3323 3.6875 -0.0890 C 0 0 0 0 0 0 -1.2615 2.1965 -0.4702 C 0 0 0 0 0 0 2.2901 1.6600 0.7668 O 0 0 0 0 0 0 2.4528 0.2987 0.6770 C 0 0 0 0 0 0 1.4598 -0.5186 0.2574 C 0 0 0 0 0 0 1.6407 -1.9335 0.1760 C 0 0 0 0 0 0 1.8139 -3.0797 0.1553 N 0 0 0 0 0 0 3.7226 -0.0949 1.0552 N 0 0 0 0 0 0 -2.8283 -1.2244 -0.0084 H 0 0 0 0 0 0 -3.0700 -2.6707 -0.9767 H 0 0 0 0 0 0 -1.7161 -2.5851 0.1390 H 0 0 0 0 0 0 -2.3867 -2.3944 -3.3846 H 0 0 0 0 0 0 -0.6187 -1.1391 -4.9121 H 0 0 0 0 0 0 1.0235 4.0284 1.5329 H 0 0 0 0 0 0 2.1009 4.1213 0.1542 H 0 0 0 0 0 0 -0.0752 5.4584 -0.1048 H 0 0 0 0 0 0 0.2493 4.3371 -1.4061 H 0 0 0 0 0 0 -1.5906 3.7810 0.9668 H 0 0 0 0 0 0 -2.1344 4.1749 -0.6446 H 0 0 0 0 0 0 -1.3502 2.0934 -1.5523 H 0 0 0 0 0 0 -2.1081 1.6639 -0.0360 H 0 0 0 0 0 0 4.0472 -1.0516 0.9963 H 0 0 0 0 0 0 4.4215 0.5895 1.3098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00293945 > 7_R_6_17_9_8 > 26.8251 > 6.72171e-05 > 1 > 7_R_6_17_9_8 > 7_R_6_17_9_8 > ZINC00293945-627 $$$$ ZINC00296603 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.5677 6.0767 -3.1872 C 0 0 0 0 0 0 7.0157 5.8299 -1.7331 C 0 0 0 0 0 0 8.3307 6.6075 -1.5087 C 0 0 0 0 0 0 7.3191 4.3312 -1.5377 C 0 0 0 0 0 0 5.8938 6.2582 -0.7701 C 0 0 0 0 0 0 6.0753 7.2746 0.2009 C 0 0 0 0 0 0 5.0222 7.6485 1.0572 C 0 0 0 0 0 0 3.7762 7.0087 0.9594 C 0 0 0 0 0 0 3.5721 5.9838 0.0158 C 0 0 0 0 0 0 4.6299 5.6255 -0.8507 C 0 0 0 0 0 0 2.3177 5.3686 -0.0563 N 0 0 0 0 0 0 2.2576 4.1207 0.1914 C 0 0 0 0 0 0 1.0263 3.2909 0.1340 C 0 0 0 0 0 0 1.1132 1.9500 0.5746 C 0 0 0 0 0 0 -0.0121 1.1035 0.5529 C 0 0 0 0 0 0 -1.2460 1.5895 0.0861 C 0 0 0 0 0 0 -1.3501 2.9194 -0.3593 C 0 0 0 0 0 0 -0.2273 3.7698 -0.3403 C 0 0 0 0 0 0 -0.3934 5.0471 -0.7960 O 0 0 0 0 0 0 2.7490 7.3661 1.7774 O 0 0 0 0 0 0 6.3271 7.1280 -3.3501 H 0 0 0 0 0 0 7.3498 5.8062 -3.8972 H 0 0 0 0 0 0 5.6833 5.4969 -3.4510 H 0 0 0 0 0 0 8.7217 6.4568 -0.5017 H 0 0 0 0 0 0 9.1068 6.2818 -2.2021 H 0 0 0 0 0 0 8.1973 7.6788 -1.6642 H 0 0 0 0 0 0 6.4568 3.7028 -1.7593 H 0 0 0 0 0 0 8.1292 4.0008 -2.1887 H 0 0 0 0 0 0 7.6195 4.1228 -0.5101 H 0 0 0 0 0 0 7.0140 7.7944 0.3100 H 0 0 0 0 0 0 5.1688 8.4299 1.7882 H 0 0 0 0 0 0 4.4647 4.8578 -1.5912 H 0 0 0 0 0 0 3.1662 3.5815 0.4787 H 0 0 0 0 0 0 2.0515 1.5573 0.9398 H 0 0 0 0 0 0 0.0707 0.0817 0.8955 H 0 0 0 0 0 0 -2.1131 0.9450 0.0674 H 0 0 0 0 0 0 -2.2978 3.2923 -0.7209 H 0 0 0 0 0 0 0.4250 5.5327 -0.7629 H 0 0 0 0 0 0 1.9857 6.8711 1.5140 H 0 0 0 0 0 0 1 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 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 20 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 12 13 1 0 0 0 12 33 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 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00296603 > 1.72409 > 0.00012743 > 1 > ZINC00296603-628 $$$$ ZINC00297090 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.0425 2.5517 1.2726 C 0 0 0 0 0 0 2.0014 1.5751 0.7662 C 0 0 0 0 0 0 0.7636 2.0401 0.2942 C 0 0 0 0 0 0 -0.2127 1.1377 -0.1771 C 0 0 0 0 0 0 0.0435 -0.2661 -0.1861 C 0 0 0 0 0 0 1.3120 -0.7249 0.2861 C 0 0 0 0 0 0 2.2699 0.1969 0.7583 C 0 0 0 0 0 0 1.7097 -2.1958 0.2870 C 0 0 0 0 0 0 -1.0116 -1.1960 -0.6940 C 0 0 0 0 0 0 -1.1908 -2.4037 -0.3406 N 0 0 0 0 0 0 -2.2387 -3.1228 -0.9255 C 0 0 0 0 0 0 -3.5713 -2.7518 -0.6233 C 0 0 0 0 0 0 -4.6608 -3.4377 -1.1890 C 0 0 0 0 0 0 -4.4326 -4.5163 -2.0593 C 0 0 0 0 0 0 -3.1141 -4.9079 -2.3559 C 0 0 0 0 0 0 -2.0057 -4.2264 -1.7990 C 0 0 0 0 0 0 -0.6229 -4.7171 -2.1435 C 0 0 0 0 0 0 0.2487 -4.9330 -1.3095 O 0 0 0 0 0 0 -0.3936 -4.9068 -3.4380 N 0 0 0 0 0 0 -1.5368 1.7245 -0.6517 C 0 0 0 0 0 0 3.6979 2.8585 0.4574 H 0 0 0 0 0 0 2.5721 3.4422 1.6905 H 0 0 0 0 0 0 3.6536 2.0979 2.0534 H 0 0 0 0 0 0 0.5619 3.1016 0.2995 H 0 0 0 0 0 0 3.2266 -0.1572 1.1148 H 0 0 0 0 0 0 1.5681 -2.6353 -0.7005 H 0 0 0 0 0 0 2.7567 -2.3338 0.5554 H 0 0 0 0 0 0 1.1102 -2.7578 1.0039 H 0 0 0 0 0 0 -1.6865 -0.7645 -1.4385 H 0 0 0 0 0 0 -3.7627 -1.9345 0.0571 H 0 0 0 0 0 0 -5.6705 -3.1415 -0.9450 H 0 0 0 0 0 0 -5.2677 -5.0535 -2.4857 H 0 0 0 0 0 0 -2.9546 -5.7586 -3.0022 H 0 0 0 0 0 0 -1.1125 -4.6886 -4.1060 H 0 0 0 0 0 0 0.5212 -5.2256 -3.7095 H 0 0 0 0 0 0 -2.3763 1.2611 -0.1321 H 0 0 0 0 0 0 -1.5903 2.7965 -0.4602 H 0 0 0 0 0 0 -1.6605 1.5762 -1.7248 H 0 0 0 0 0 0 1 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 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 9 29 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00297090 > 17.4901 > 6.07171e-05 > 1 > ZINC00297090-629 $$$$ ZINC00297106 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.9184 3.7983 -2.5391 C 0 0 0 0 0 0 2.8044 4.5616 -3.2602 C 0 0 0 0 0 0 1.8416 4.9791 -2.3076 O 0 0 0 0 0 0 0.6876 5.5385 -2.7201 C 0 0 0 0 0 0 0.4474 5.7666 -3.9072 O 0 0 0 0 0 0 -0.2459 5.8320 -1.5883 C 0 0 0 0 0 0 -1.3758 6.5658 -1.7348 C 0 0 0 0 0 0 -2.1775 6.8244 -0.6177 N 0 0 0 0 0 0 -1.9057 6.4986 0.6693 C 0 0 0 0 0 0 -2.9200 6.8706 1.9171 S 0 0 0 0 0 0 -0.6943 5.9207 0.8553 N 0 0 0 0 0 0 0.1101 5.2879 -0.1991 C 0 0 1 0 0 0 1.1423 5.5703 0.0116 H 0 0 0 0 0 0 -0.0070 3.7695 -0.1138 C 0 0 0 0 0 0 -1.2655 3.1326 -0.1909 C 0 0 0 0 0 0 -1.3551 1.7291 -0.1168 C 0 0 0 0 0 0 -0.1894 0.9532 0.0322 C 0 0 0 0 0 0 1.0676 1.5841 0.1102 C 0 0 0 0 0 0 1.1560 2.9864 0.0425 C 0 0 0 0 0 0 2.2060 0.8477 0.2486 O 0 0 0 0 0 0 -1.9258 7.1912 -3.0096 C 0 0 0 0 0 0 4.6807 3.4672 -3.2442 H 0 0 0 0 0 0 4.4037 4.4246 -1.7904 H 0 0 0 0 0 0 3.5248 2.9148 -2.0349 H 0 0 0 0 0 0 2.3374 3.9191 -4.0084 H 0 0 0 0 0 0 3.2105 5.4308 -3.7794 H 0 0 0 0 0 0 -3.0430 7.3204 -0.7755 H 0 0 0 0 0 0 -0.4401 5.7173 1.8112 H 0 0 0 0 0 0 -2.1669 3.7176 -0.3080 H 0 0 0 0 0 0 -2.3204 1.2475 -0.1756 H 0 0 0 0 0 0 -0.2733 -0.1222 0.0845 H 0 0 0 0 0 0 2.1260 3.4586 0.1010 H 0 0 0 0 0 0 2.0490 -0.0816 0.3124 H 0 0 0 0 0 0 -2.8428 7.7545 -2.8331 H 0 0 0 0 0 0 -1.1958 7.8754 -3.4438 H 0 0 0 0 0 0 -2.1482 6.4182 -3.7463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00297106 > 12_S_11_6_14_13 > 13.4397 > 9.53446e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00297106-630 $$$$ ZINC00297109 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9094 6.3752 0.4150 C 0 0 0 0 0 0 0.5310 5.8756 0.2755 C 0 0 0 0 0 0 0.5290 4.4583 0.2823 O 0 0 0 0 0 0 1.6651 3.7839 0.0190 C 0 0 0 0 0 0 2.7436 4.3490 -0.1715 O 0 0 0 0 0 0 1.4582 2.3027 -0.0218 C 0 0 0 0 0 0 2.4814 1.4157 -0.0758 C 0 0 0 0 0 0 2.2035 0.0444 -0.0758 N 0 0 0 0 0 0 0.9889 -0.5375 0.0733 C 0 0 0 0 0 0 0.7781 -2.1745 0.0757 S 0 0 0 0 0 0 -0.0229 0.3332 0.3065 N 0 0 0 0 0 0 0.0191 1.7733 0.0174 C 0 0 2 0 0 0 -0.4871 2.2544 0.8552 H 0 0 0 0 0 0 -0.7555 2.0786 -1.2606 C 0 0 0 0 0 0 -0.4151 1.4567 -2.4824 C 0 0 0 0 0 0 -1.1367 1.7549 -3.6545 C 0 0 0 0 0 0 -2.2004 2.6768 -3.6145 C 0 0 0 0 0 0 -2.5437 3.2989 -2.3982 C 0 0 0 0 0 0 -1.8267 2.9960 -1.2264 C 0 0 0 0 0 0 -3.5666 4.1978 -2.3433 O 0 0 0 0 0 0 3.9740 1.7123 -0.1319 C 0 0 0 0 0 0 -0.9431 7.4646 0.4191 H 0 0 0 0 0 0 -1.5269 6.0260 -0.4136 H 0 0 0 0 0 0 -1.3603 6.0223 1.3425 H 0 0 0 0 0 0 1.1459 6.2474 1.0962 H 0 0 0 0 0 0 0.9644 6.2453 -0.6552 H 0 0 0 0 0 0 2.9863 -0.5851 -0.1802 H 0 0 0 0 0 0 -0.9307 -0.0746 0.4772 H 0 0 0 0 0 0 0.4012 0.7495 -2.5259 H 0 0 0 0 0 0 -0.8723 1.2757 -4.5860 H 0 0 0 0 0 0 -2.7428 2.8979 -4.5218 H 0 0 0 0 0 0 -2.0979 3.4814 -0.3000 H 0 0 0 0 0 0 -4.0077 4.3187 -3.1698 H 0 0 0 0 0 0 4.5773 0.8040 -0.1411 H 0 0 0 0 0 0 4.2147 2.2794 -1.0320 H 0 0 0 0 0 0 4.2777 2.3023 0.7337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00297109 > 12_R_11_6_14_13 > 13.4397 > 9.35301e-05 > 1 > 12_R_11_6_14_13 > 12_R_11_6_14_13 > ZINC00297109-631 $$$$ ZINC00297326 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.8318 1.6756 -0.1067 C 0 0 0 0 0 0 0.9227 0.6343 0.5628 C 0 0 0 0 0 0 0.0858 -0.1368 -0.4687 C 0 0 0 0 0 0 0.0434 1.2680 1.6319 C 0 0 0 0 0 0 -0.9057 2.2546 1.2906 C 0 0 0 0 0 0 -1.7150 2.8375 2.2846 C 0 0 0 0 0 0 -1.5858 2.4537 3.6385 C 0 0 0 0 0 0 -0.6458 1.4540 3.9707 C 0 0 0 0 0 0 0.1660 0.8689 2.9789 C 0 0 0 0 0 0 -2.4274 3.0363 4.7160 C 0 0 0 0 0 0 -2.7993 4.2434 4.9011 N 0 0 0 0 0 0 -2.3494 5.2879 4.0841 C 0 0 0 0 0 0 -1.0050 5.7119 4.2041 C 0 0 0 0 0 0 -0.5153 6.7888 3.4435 C 0 0 0 0 0 0 -1.3698 7.4665 2.5577 C 0 0 0 0 0 0 -2.7132 7.0652 2.4381 C 0 0 0 0 0 0 -3.2202 5.9833 3.1952 C 0 0 0 0 0 0 -4.6576 5.5854 2.9960 C 0 0 0 0 0 0 -5.0015 4.4401 2.7241 O 0 0 0 0 0 0 -5.5433 6.5673 3.1154 N 0 0 0 0 0 0 1.2551 2.4361 -0.6333 H 0 0 0 0 0 0 2.4514 2.1836 0.6330 H 0 0 0 0 0 0 2.4998 1.2076 -0.8300 H 0 0 0 0 0 0 1.5732 -0.0906 1.0547 H 0 0 0 0 0 0 -0.5889 0.5223 -1.0154 H 0 0 0 0 0 0 0.7232 -0.6363 -1.1985 H 0 0 0 0 0 0 -0.5210 -0.9020 0.0166 H 0 0 0 0 0 0 -1.0231 2.5677 0.2637 H 0 0 0 0 0 0 -2.4488 3.5767 1.9984 H 0 0 0 0 0 0 -0.5365 1.1352 4.9973 H 0 0 0 0 0 0 0.8828 0.1112 3.2601 H 0 0 0 0 0 0 -2.7550 2.3015 5.4560 H 0 0 0 0 0 0 -0.3400 5.2068 4.8895 H 0 0 0 0 0 0 0.5162 7.0935 3.5430 H 0 0 0 0 0 0 -0.9944 8.2905 1.9681 H 0 0 0 0 0 0 -3.3564 7.5829 1.7414 H 0 0 0 0 0 0 -5.2277 7.4823 3.3888 H 0 0 0 0 0 0 -6.5170 6.3390 3.0079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 > ZINC00297326 > 8.42274 > 5.96418e-05 > 1 > ZINC00297326-632 $$$$ ZINC00297328 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.0735 0.8858 0.8305 C 0 0 0 0 0 0 0.6235 1.0904 0.3672 C 0 0 0 0 0 0 0.5492 1.9400 -0.9101 C 0 0 0 0 0 0 -0.2390 1.6761 1.4768 C 0 0 0 0 0 0 0.0404 2.9539 2.0069 C 0 0 0 0 0 0 -0.7629 3.4902 3.0320 C 0 0 0 0 0 0 -1.8578 2.7592 3.5454 C 0 0 0 0 0 0 -2.1340 1.4822 3.0110 C 0 0 0 0 0 0 -1.3320 0.9439 1.9853 C 0 0 0 0 0 0 -2.7101 3.3051 4.6237 C 0 0 0 0 0 0 -2.5654 4.4526 5.1533 N 0 0 0 0 0 0 -3.4535 4.8050 6.1737 C 0 0 0 0 0 0 -3.0080 4.6276 7.5025 C 0 0 0 0 0 0 -3.8168 4.9934 8.5933 C 0 0 0 0 0 0 -5.0854 5.5531 8.3671 C 0 0 0 0 0 0 -5.5376 5.7494 7.0491 C 0 0 0 0 0 0 -4.7363 5.3877 5.9407 C 0 0 0 0 0 0 -5.2910 5.6239 4.5614 C 0 0 0 0 0 0 -5.3758 4.7409 3.7147 O 0 0 0 0 0 0 -5.7080 6.8607 4.3193 N 0 0 0 0 0 0 2.5528 1.8307 1.0873 H 0 0 0 0 0 0 2.1133 0.2443 1.7114 H 0 0 0 0 0 0 2.6721 0.4128 0.0518 H 0 0 0 0 0 0 0.2236 0.1056 0.1209 H 0 0 0 0 0 0 1.1213 1.4852 -1.7190 H 0 0 0 0 0 0 -0.4818 2.0390 -1.2515 H 0 0 0 0 0 0 0.9425 2.9442 -0.7510 H 0 0 0 0 0 0 0.8717 3.5307 1.6292 H 0 0 0 0 0 0 -0.5369 4.4711 3.4260 H 0 0 0 0 0 0 -2.9695 0.9079 3.3846 H 0 0 0 0 0 0 -1.5643 -0.0346 1.5908 H 0 0 0 0 0 0 -3.5165 2.6467 4.9625 H 0 0 0 0 0 0 -2.0293 4.2085 7.6878 H 0 0 0 0 0 0 -3.4605 4.8456 9.6022 H 0 0 0 0 0 0 -5.7112 5.8306 9.2032 H 0 0 0 0 0 0 -6.5196 6.1704 6.8882 H 0 0 0 0 0 0 -5.5785 7.5689 5.0217 H 0 0 0 0 0 0 -6.0703 7.0660 3.4035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 > ZINC00297328 > 3.71126 > 8.26326e-05 > 1 > ZINC00297328-633 $$$$ ZINC00297668 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.6670 11.6986 0.6593 C 0 0 0 0 0 0 0.7083 10.1881 0.7645 C 0 0 0 0 0 0 1.1310 9.5735 1.9537 C 0 0 0 0 0 0 1.1765 8.1678 2.0667 C 0 0 0 0 0 0 0.7997 7.3433 0.9607 C 0 0 0 0 0 0 0.3741 7.9839 -0.2421 C 0 0 0 0 0 0 0.3316 9.3912 -0.3278 C 0 0 0 0 0 0 -0.0340 7.1981 -1.4828 C 0 0 0 0 0 0 0.8267 5.8476 1.0194 C 0 0 0 0 0 0 1.5464 5.1288 1.7829 N 0 0 0 0 0 0 1.4384 3.7371 1.7268 C 0 0 0 0 0 0 0.1940 3.0645 1.7853 C 0 0 0 0 0 0 0.1428 1.6582 1.7535 C 0 0 0 0 0 0 1.3323 0.9101 1.6649 C 0 0 0 0 0 0 2.5823 1.5681 1.6068 C 0 0 0 0 0 0 2.6237 2.9776 1.6576 C 0 0 0 0 0 0 3.8628 0.7918 1.5356 C 0 0 0 0 0 0 4.9022 1.1911 2.0455 O 0 0 0 0 0 0 3.8271 -0.3262 0.8224 N 0 0 0 0 0 0 1.6235 7.6011 3.4085 C 0 0 0 0 0 0 1.6285 12.0770 0.3119 H 0 0 0 0 0 0 -0.1035 12.0206 -0.0418 H 0 0 0 0 0 0 0.4492 12.1502 1.6276 H 0 0 0 0 0 0 1.4213 10.1907 2.7918 H 0 0 0 0 0 0 0.0123 9.8682 -1.2433 H 0 0 0 0 0 0 -0.9528 6.6403 -1.3002 H 0 0 0 0 0 0 -0.2143 7.8574 -2.3324 H 0 0 0 0 0 0 0.7508 6.5003 -1.7773 H 0 0 0 0 0 0 0.1584 5.3485 0.3130 H 0 0 0 0 0 0 -0.7275 3.6212 1.8743 H 0 0 0 0 0 0 -0.8108 1.1540 1.8115 H 0 0 0 0 0 0 1.2777 -0.1685 1.6657 H 0 0 0 0 0 0 3.5804 3.4816 1.6386 H 0 0 0 0 0 0 2.9772 -0.5929 0.3568 H 0 0 0 0 0 0 4.6811 -0.8505 0.7301 H 0 0 0 0 0 0 2.5902 7.1062 3.3103 H 0 0 0 0 0 0 1.7285 8.3809 4.1626 H 0 0 0 0 0 0 0.8991 6.8795 3.7871 H 0 0 0 0 0 0 1 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 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 9 29 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00297668 > -6.23774 > 0.000118347 > 1 > ZINC00297668-634 $$$$ ZINC00297690 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.4483 6.8194 1.9970 C 0 0 0 0 0 0 -6.2534 5.6749 1.0240 C 0 0 0 0 0 0 -7.2814 5.3309 0.1237 C 0 0 0 0 0 0 -7.1079 4.2553 -0.7699 C 0 0 0 0 0 0 -5.9016 3.5257 -0.7628 C 0 0 0 0 0 0 -4.8590 3.8697 0.1213 C 0 0 0 0 0 0 -5.0489 4.9421 1.0261 C 0 0 0 0 0 0 -3.6887 3.1071 0.0990 N 0 0 0 0 0 0 -2.5677 3.7013 -0.0076 C 0 0 0 0 0 0 -1.2414 3.0302 -0.0275 C 0 0 0 0 0 0 -0.0922 3.8406 -0.1746 C 0 0 0 0 0 0 1.1970 3.2753 -0.2018 C 0 0 0 0 0 0 1.3579 1.8847 -0.0816 C 0 0 0 0 0 0 0.2253 1.0613 0.0658 C 0 0 0 0 0 0 -1.0676 1.6227 0.0937 C 0 0 0 0 0 0 -2.1271 0.7711 0.2406 O 0 0 0 0 0 0 2.6118 1.3489 -0.1092 O 0 0 0 0 0 0 -8.2185 3.8765 -1.7279 C 0 0 0 0 0 0 -6.8796 6.4509 2.9280 H 0 0 0 0 0 0 -5.4984 7.3034 2.2255 H 0 0 0 0 0 0 -7.1182 7.5735 1.5826 H 0 0 0 0 0 0 -8.2083 5.8867 0.1246 H 0 0 0 0 0 0 -5.7716 2.6959 -1.4427 H 0 0 0 0 0 0 -4.2746 5.1998 1.7340 H 0 0 0 0 0 0 -2.5376 4.7915 -0.0998 H 0 0 0 0 0 0 -0.1899 4.9123 -0.2696 H 0 0 0 0 0 0 2.0650 3.9091 -0.3153 H 0 0 0 0 0 0 0.3327 -0.0092 0.1597 H 0 0 0 0 0 0 -2.9497 1.2554 0.2486 H 0 0 0 0 0 0 2.6249 0.4077 -0.0230 H 0 0 0 0 0 0 -8.8799 3.1441 -1.2647 H 0 0 0 0 0 0 -8.8106 4.7497 -2.0033 H 0 0 0 0 0 0 -7.8129 3.4435 -2.6427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00297690 > 19.0584 > 7.15277e-05 > 1 > ZINC00297690-635 $$$$ ZINC00300497 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.9956 1.7550 0.0617 C 0 0 0 0 0 0 -0.2879 1.1864 0.0512 C 0 0 0 0 0 0 -1.4011 2.0405 0.0156 C 0 0 0 0 0 0 -1.3006 3.3833 -0.0091 N 0 0 0 0 0 0 -0.0607 3.9402 0.0009 C 0 0 0 0 0 0 1.1093 3.1533 0.0361 C 0 0 0 0 0 0 0.0400 5.4459 -0.0271 C 0 0 0 0 0 0 1.1263 6.0288 -0.0200 O 0 0 0 0 0 0 -1.1481 6.0617 -0.0595 N 0 0 0 0 0 0 -1.3515 7.4026 -0.0893 N 0 0 0 0 0 0 -2.5557 7.8591 -0.1190 C 0 0 0 0 0 0 -3.8402 7.0375 -0.1250 C 0 0 0 0 0 0 -4.6379 7.3852 -1.4055 C 0 0 0 0 0 0 -4.9409 8.9030 -1.4432 C 0 0 1 0 0 0 -5.7763 9.2920 -0.2026 C 0 0 0 0 0 0 -4.9844 8.9525 1.0803 C 0 0 1 0 0 0 -4.6813 7.4346 1.1126 C 0 0 0 0 0 0 -3.6504 9.7381 1.0860 C 0 0 0 0 0 0 -2.8068 9.3503 -0.1526 C 0 0 0 0 0 0 -3.6069 9.6887 -1.4338 C 0 0 0 0 0 0 1.8768 1.1306 0.0889 H 0 0 0 0 0 0 -0.4188 0.1148 0.0701 H 0 0 0 0 0 0 -2.4019 1.6345 0.0067 H 0 0 0 0 0 0 2.0813 3.6280 0.0432 H 0 0 0 0 0 0 -1.9531 5.4498 -0.0611 H 0 0 0 0 0 0 -3.6549 5.9645 -0.1008 H 0 0 0 0 0 0 -4.0733 7.0921 -2.2923 H 0 0 0 0 0 0 -5.5674 6.8154 -1.4356 H 0 0 0 0 0 0 -5.4993 9.1422 -2.3493 H 0 0 0 0 0 0 -6.7307 8.7636 -0.2087 H 0 0 0 0 0 0 -6.0165 10.3559 -0.2276 H 0 0 0 0 0 0 -5.5735 9.2267 1.9565 H 0 0 0 0 0 0 -4.1477 7.1769 2.0292 H 0 0 0 0 0 0 -5.6117 6.8658 1.1330 H 0 0 0 0 0 0 -3.0931 9.5301 2.0011 H 0 0 0 0 0 0 -3.8442 10.8114 1.0866 H 0 0 0 0 0 0 -1.8630 9.8979 -0.1471 H 0 0 0 0 0 0 -3.7999 10.7610 -1.4831 H 0 0 0 0 0 0 -3.0186 9.4453 -2.3203 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 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 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00300497 > 17.5981 > 0.000126295 > 1 > 14_S_13_20_15_29 > 16_R_17_18_15_32 > 14_S_13_20_15_29 > 16_R_17_18_15_32 > ZINC00300497-636 $$$$ ZINC00300577 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.8421 1.9635 0.0367 C 0 0 0 0 0 0 -2.4436 1.3817 0.0347 C 0 0 0 0 0 0 -2.1538 0.2389 -0.7340 C 0 0 0 0 0 0 -0.8546 -0.3008 -0.7375 C 0 0 0 0 0 0 0.1734 0.2924 0.0348 C 0 0 0 0 0 0 -0.1186 1.4506 0.7980 C 0 0 0 0 0 0 -1.4240 1.9859 0.7951 C 0 0 0 0 0 0 0.9537 2.1301 1.6336 C 0 0 0 0 0 0 1.5081 -0.1988 0.0501 N 0 0 0 0 0 0 1.9851 -1.4067 -0.2925 C 0 0 0 0 0 0 1.3037 -2.3633 -0.6551 O 0 0 0 0 0 0 3.4781 -1.5345 -0.1406 C 0 0 0 0 0 0 4.2942 -0.5300 -0.7104 C 0 0 0 0 0 0 5.6935 -0.6053 -0.6292 C 0 0 0 0 0 0 6.2930 -1.7041 0.0057 C 0 0 0 0 0 0 5.5100 -2.7355 0.5676 C 0 0 0 0 0 0 4.0867 -2.6448 0.5207 C 0 0 0 0 0 0 3.2286 -3.7176 1.1976 C 0 0 0 0 0 0 6.2169 -3.8761 1.1842 N 0 3 0 0 0 0 7.1677 -3.6217 1.9167 O 0 0 0 0 0 0 5.8493 -5.0132 0.9076 O 0 5 0 0 0 0 -3.9338 2.7248 -0.7382 H 0 0 0 0 0 0 -4.5868 1.1896 -0.1520 H 0 0 0 0 0 0 -4.0716 2.4219 0.9990 H 0 0 0 0 0 0 -2.9244 -0.2302 -1.3285 H 0 0 0 0 0 0 -0.6703 -1.1703 -1.3505 H 0 0 0 0 0 0 -1.6483 2.8665 1.3796 H 0 0 0 0 0 0 1.7504 2.5128 0.9956 H 0 0 0 0 0 0 0.5456 2.9698 2.1968 H 0 0 0 0 0 0 1.3817 1.4283 2.3502 H 0 0 0 0 0 0 2.1991 0.4288 0.4241 H 0 0 0 0 0 0 3.8475 0.3034 -1.2353 H 0 0 0 0 0 0 6.3075 0.1673 -1.0701 H 0 0 0 0 0 0 7.3708 -1.7714 0.0522 H 0 0 0 0 0 0 2.9787 -4.5036 0.4839 H 0 0 0 0 0 0 3.7339 -4.1754 2.0474 H 0 0 0 0 0 0 2.2984 -3.3144 1.5972 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00300577 > 28.2584 > 6.43799e-05 > 1 > ZINC00300577-637 $$$$ ZINC00300674 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.4207 -3.4595 2.5049 C 0 0 0 0 0 0 -1.5735 -4.1389 1.1382 C 0 0 0 0 0 0 -2.8323 -3.6935 0.4060 C 0 0 0 0 0 0 -3.9915 -4.4892 0.5126 C 0 0 0 0 0 0 -5.1725 -4.1205 -0.1546 C 0 0 0 0 0 0 -5.2062 -2.9450 -0.9248 C 0 0 0 0 0 0 -4.0611 -2.1299 -1.0367 C 0 0 0 0 0 0 -2.8592 -2.5157 -0.3849 C 0 0 0 0 0 0 -1.6991 -1.7047 -0.4375 N 0 0 0 0 0 0 -0.9223 -1.5002 -1.5112 C 0 0 0 0 0 0 -1.2152 -1.8347 -2.6571 O 0 0 0 0 0 0 0.3319 -0.7214 -1.2408 C 0 0 0 0 0 0 1.0621 -0.9004 -0.0456 C 0 0 0 0 0 0 2.2424 -0.1682 0.1780 C 0 0 0 0 0 0 2.7206 0.7431 -0.7884 C 0 0 0 0 0 0 2.0098 0.9113 -2.0113 C 0 0 0 0 0 0 0.8210 0.1743 -2.2146 C 0 0 0 0 0 0 2.4596 1.8313 -3.0782 N 0 3 0 0 0 0 1.5965 2.4390 -3.7034 O 0 0 0 0 0 0 3.6609 1.9312 -3.3058 O 0 5 0 0 0 0 3.9865 1.5247 -0.4714 C 0 0 0 0 0 0 -4.1609 -0.8485 -1.8484 C 0 0 0 0 0 0 -1.3588 -2.3758 2.4104 H 0 0 0 0 0 0 -2.2698 -3.6880 3.1500 H 0 0 0 0 0 0 -0.5182 -3.8029 3.0111 H 0 0 0 0 0 0 -1.6051 -5.2208 1.2734 H 0 0 0 0 0 0 -0.6963 -3.9524 0.5179 H 0 0 0 0 0 0 -3.9798 -5.3915 1.1065 H 0 0 0 0 0 0 -6.0556 -4.7375 -0.0724 H 0 0 0 0 0 0 -6.1221 -2.6677 -1.4261 H 0 0 0 0 0 0 -1.3237 -1.3998 0.4438 H 0 0 0 0 0 0 0.7335 -1.6058 0.7043 H 0 0 0 0 0 0 2.7843 -0.3135 1.1020 H 0 0 0 0 0 0 0.2768 0.2961 -3.1418 H 0 0 0 0 0 0 4.8248 1.1449 -1.0565 H 0 0 0 0 0 0 3.8581 2.5838 -0.6979 H 0 0 0 0 0 0 4.2523 1.4458 0.5830 H 0 0 0 0 0 0 -3.7337 -0.9970 -2.8403 H 0 0 0 0 0 0 -5.1991 -0.5407 -1.9730 H 0 0 0 0 0 0 -3.6320 -0.0296 -1.3615 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 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 22 1 0 0 0 8 9 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 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00300674 > 22.2192 > 6.34484e-05 > 1 > ZINC00300674-638 $$$$ ZINC00300945 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.2894 1.7457 -7.1945 C 0 0 0 0 0 0 -2.9642 2.5495 -5.9448 C 0 0 0 0 0 0 -1.6076 2.7134 -5.5912 C 0 0 0 0 0 0 -1.2468 3.4664 -4.4601 C 0 0 0 0 0 0 -2.2386 4.0618 -3.6583 C 0 0 0 0 0 0 -3.5973 3.9106 -4.0152 C 0 0 0 0 0 0 -3.9770 3.1502 -5.1439 C 0 0 0 0 0 0 -5.4158 3.0214 -5.4509 N 0 3 0 0 0 0 -6.1235 4.0090 -5.2807 O 0 0 0 0 0 0 -5.8401 1.9398 -5.8450 O 0 5 0 0 0 0 -1.8117 4.8273 -2.5431 N 0 0 0 0 0 0 -2.4357 5.0072 -1.3675 C 0 0 0 0 0 0 -3.5487 4.5568 -1.1064 O 0 0 0 0 0 0 -1.6989 5.8498 -0.3762 C 0 0 1 0 0 0 -2.1317 6.8324 -0.2002 H 0 0 0 0 0 0 -1.2635 5.1025 0.8704 C 0 0 0 0 0 0 -0.2173 5.6630 -0.0640 C 0 0 1 0 0 0 0.3210 6.5458 0.2765 H 0 0 0 0 0 0 0.6963 4.8236 -0.9160 C 0 0 0 0 0 0 1.3885 5.4347 -1.9844 C 0 0 0 0 0 0 2.2302 4.6775 -2.8215 C 0 0 0 0 0 0 2.3895 3.2979 -2.5957 C 0 0 0 0 0 0 1.7110 2.6805 -1.5285 C 0 0 0 0 0 0 0.8719 3.4402 -0.6906 C 0 0 0 0 0 0 -3.7090 0.7760 -6.9242 H 0 0 0 0 0 0 -4.0107 2.2724 -7.8203 H 0 0 0 0 0 0 -2.3995 1.5679 -7.7987 H 0 0 0 0 0 0 -0.8297 2.2617 -6.1900 H 0 0 0 0 0 0 -0.2013 3.5733 -4.2071 H 0 0 0 0 0 0 -4.3741 4.3744 -3.4241 H 0 0 0 0 0 0 -0.8481 5.1298 -2.5549 H 0 0 0 0 0 0 -1.4422 4.0290 0.8927 H 0 0 0 0 0 0 -1.4381 5.6114 1.8157 H 0 0 0 0 0 0 1.2778 6.4948 -2.1658 H 0 0 0 0 0 0 2.7579 5.1556 -3.6346 H 0 0 0 0 0 0 3.0369 2.7144 -3.2347 H 0 0 0 0 0 0 1.8356 1.6221 -1.3492 H 0 0 0 0 0 0 0.3635 2.9450 0.1235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 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 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 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00300945 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > 24.0759 > 0.000125025 > 1 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > 14_S_12_17_16_15 > 17_R_19_14_16_18 > ZINC00300945-639 $$$$ ZINC00300950 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.6919 1.6781 -0.4667 C 0 0 0 0 0 0 -0.4183 0.2030 -0.7166 C 0 0 0 0 0 0 -1.5201 -0.6529 -0.9309 C 0 0 0 0 0 0 -1.3286 -2.0295 -1.1431 C 0 0 0 0 0 0 -0.0299 -2.5720 -1.1528 C 0 0 0 0 0 0 1.0751 -1.7212 -0.9268 C 0 0 0 0 0 0 0.9005 -0.3344 -0.7202 C 0 0 0 0 0 0 2.1005 0.4990 -0.5042 N 0 3 0 0 0 0 2.1462 1.6115 -1.0194 O 0 0 0 0 0 0 3.0061 0.0256 0.1746 O 0 5 0 0 0 0 0.0976 -3.9708 -1.3503 N 0 0 0 0 0 0 1.0981 -4.6409 -1.9451 C 0 0 0 0 0 0 2.1216 -4.1096 -2.3695 O 0 0 0 0 0 0 0.9142 -6.1224 -2.0268 C 0 0 2 0 0 0 1.5672 -6.7006 -1.3763 H 0 0 0 0 0 0 0.7764 -6.6530 -3.4415 C 0 0 0 0 0 0 -0.3863 -6.7752 -2.4849 C 0 0 2 0 0 0 -0.5946 -7.7686 -2.0916 H 0 0 0 0 0 0 -1.6780 -6.0144 -2.6183 C 0 0 0 0 0 0 -2.0408 -5.3552 -3.8139 C 0 0 0 0 0 0 -3.2433 -4.6263 -3.8914 C 0 0 0 0 0 0 -4.0996 -4.5558 -2.7769 C 0 0 0 0 0 0 -3.7528 -5.2186 -1.5851 C 0 0 0 0 0 0 -2.5486 -5.9443 -1.5087 C 0 0 0 0 0 0 -0.4082 2.2702 -1.3376 H 0 0 0 0 0 0 -1.7481 1.8612 -0.2679 H 0 0 0 0 0 0 -0.1289 2.0387 0.3949 H 0 0 0 0 0 0 -2.5257 -0.2574 -0.9317 H 0 0 0 0 0 0 -2.1881 -2.6637 -1.3099 H 0 0 0 0 0 0 2.0796 -2.1196 -0.9118 H 0 0 0 0 0 0 -0.7350 -4.5197 -1.1897 H 0 0 0 0 0 0 0.7351 -5.9192 -4.2444 H 0 0 0 0 0 0 1.3516 -7.5468 -3.6727 H 0 0 0 0 0 0 -1.4010 -5.3971 -4.6830 H 0 0 0 0 0 0 -3.5096 -4.1229 -4.8099 H 0 0 0 0 0 0 -5.0243 -4.0002 -2.8396 H 0 0 0 0 0 0 -4.4134 -5.1738 -0.7309 H 0 0 0 0 0 0 -2.2955 -6.4528 -0.5887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 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 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 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00300950 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > 24.076 > 0.000114083 > 1 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > 14_R_12_17_16_15 > 17_S_19_14_16_18 > ZINC00300950-640 $$$$ ZINC00302078 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1885 8.0800 -1.6343 C 0 0 0 0 0 0 -1.3010 7.6072 -0.1933 C 0 0 0 0 0 0 -1.5492 8.5447 0.8351 C 0 0 0 0 0 0 -1.6560 8.1196 2.1711 C 0 0 0 0 0 0 -1.5157 6.7571 2.4907 C 0 0 0 0 0 0 -1.2677 5.8131 1.4707 C 0 0 0 0 0 0 -1.1598 6.2345 0.1264 C 0 0 0 0 0 0 -0.9219 5.3320 -0.8854 O 0 0 0 0 0 0 -0.7740 3.9925 -0.6113 C 0 0 0 0 0 0 -0.8399 3.4828 0.6475 C 0 0 0 0 0 0 -1.1129 4.3759 1.7896 C 0 0 0 0 0 0 -1.1949 3.9507 2.9439 O 0 0 0 0 0 0 -0.7105 2.1502 0.9744 O 0 0 0 0 0 0 0.2458 1.3806 0.3645 C 0 0 0 0 0 0 1.6166 1.6735 0.5300 C 0 0 0 0 0 0 2.5906 0.8665 -0.0905 C 0 0 0 0 0 0 2.1983 -0.2404 -0.8666 C 0 0 0 0 0 0 0.8324 -0.5455 -1.0182 C 0 0 0 0 0 0 -0.1428 0.2604 -0.3981 C 0 0 0 0 0 0 3.1342 -1.0135 -1.4638 F 0 0 0 0 0 0 -0.5793 3.2106 -1.8978 C 0 0 0 0 0 0 -1.6894 9.8718 0.5530 O 0 0 0 0 0 0 -2.1176 8.5567 -1.9473 H 0 0 0 0 0 0 -0.3758 8.7999 -1.7320 H 0 0 0 0 0 0 -0.9884 7.2630 -2.3270 H 0 0 0 0 0 0 -1.8459 8.8409 2.9532 H 0 0 0 0 0 0 -1.5988 6.4389 3.5207 H 0 0 0 0 0 0 1.9217 2.5161 1.1331 H 0 0 0 0 0 0 3.6402 1.0903 0.0298 H 0 0 0 0 0 0 0.5374 -1.4005 -1.6080 H 0 0 0 0 0 0 -1.1905 0.0227 -0.5093 H 0 0 0 0 0 0 -1.2535 2.3554 -1.9343 H 0 0 0 0 0 0 -0.7928 3.8365 -2.7647 H 0 0 0 0 0 0 0.4485 2.8587 -1.9865 H 0 0 0 0 0 0 -1.6078 10.0676 -0.3666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00302078 > 12.3216 > 0.000113961 > 1 > ZINC00302078-641 $$$$ ZINC00305185 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1424 2.3886 1.9446 C 0 0 0 0 0 0 3.3391 2.3670 0.4237 C 0 0 0 0 0 0 3.2209 0.9642 -0.1573 C 0 0 0 0 0 0 4.3984 0.2162 -0.3620 C 0 0 0 0 0 0 4.3351 -1.0756 -0.9133 C 0 0 0 0 0 0 3.0909 -1.6328 -1.2570 C 0 0 0 0 0 0 1.9008 -0.9048 -1.0522 C 0 0 0 0 0 0 1.9658 0.4071 -0.5131 C 0 0 0 0 0 0 0.7892 1.1492 -0.2509 N 0 0 0 0 0 0 -0.0046 1.7087 -1.1743 C 0 0 0 0 0 0 0.1200 1.5631 -2.3878 O 0 0 0 0 0 0 -1.1034 2.5615 -0.6159 C 0 0 0 0 0 0 -1.9720 2.0228 0.3625 C 0 0 0 0 0 0 -3.0544 2.7782 0.8521 C 0 0 0 0 0 0 -3.2832 4.0762 0.3613 C 0 0 0 0 0 0 -2.4219 4.6205 -0.6104 C 0 0 0 0 0 0 -1.3228 3.8793 -1.0995 C 0 0 0 0 0 0 -0.4138 4.5159 -2.0692 N 0 3 0 0 0 0 -0.9188 5.0558 -3.0474 O 0 0 0 0 0 0 0.7822 4.5512 -1.7944 O 0 5 0 0 0 0 0.5762 -1.5574 -1.4116 C 0 0 0 0 0 0 2.1569 2.0195 2.2266 H 0 0 0 0 0 0 3.8864 1.7662 2.4428 H 0 0 0 0 0 0 3.2428 3.4020 2.3339 H 0 0 0 0 0 0 4.3224 2.7709 0.1795 H 0 0 0 0 0 0 2.6272 3.0345 -0.0637 H 0 0 0 0 0 0 5.3599 0.6339 -0.1012 H 0 0 0 0 0 0 5.2423 -1.6402 -1.0728 H 0 0 0 0 0 0 3.0555 -2.6275 -1.6770 H 0 0 0 0 0 0 0.6539 1.4576 0.6972 H 0 0 0 0 0 0 -1.8271 1.0135 0.7225 H 0 0 0 0 0 0 -3.7192 2.3564 1.5931 H 0 0 0 0 0 0 -4.1187 4.6553 0.7287 H 0 0 0 0 0 0 -2.5929 5.6212 -0.9816 H 0 0 0 0 0 0 0.1965 -1.1457 -2.3471 H 0 0 0 0 0 0 0.6869 -2.6342 -1.5395 H 0 0 0 0 0 0 -0.1668 -1.3919 -0.6318 H 0 0 0 0 0 0 1 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 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00305185 > 6.08008 > 0.000100298 > 1 > ZINC00305185-642 $$$$ ZINC00305188 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3654 5.5481 -0.3116 C 0 0 0 0 0 0 2.3121 4.0466 -0.1187 C 0 0 0 0 0 0 3.4872 3.2756 -0.2242 C 0 0 0 0 0 0 3.4351 1.8779 -0.0494 C 0 0 0 0 0 0 2.2037 1.2521 0.2335 C 0 0 0 0 0 0 1.0265 2.0183 0.3616 C 0 0 0 0 0 0 1.0831 3.4166 0.1628 C 0 0 0 0 0 0 -0.1977 1.3345 0.5912 N 0 0 0 0 0 0 -1.1726 1.6074 1.4977 C 0 0 0 0 0 0 -1.1450 2.7870 2.6834 S 0 0 0 0 0 0 -2.1888 0.7316 1.3112 N 0 0 0 0 0 0 -3.4099 0.6805 2.1076 C 0 0 0 0 0 0 -4.3247 -0.4063 1.6402 C 0 0 0 0 0 0 -5.5532 -0.8350 2.0595 C 0 0 0 0 0 0 -5.9150 -1.9178 1.2107 C 0 0 0 0 0 0 -4.8799 -2.0722 0.3333 C 0 0 0 0 0 0 -3.9012 -1.1592 0.5806 O 0 0 0 0 0 0 4.6987 1.0511 -0.1700 C 0 0 0 0 0 0 2.1517 5.8026 -1.3497 H 0 0 0 0 0 0 1.6308 6.0449 0.3232 H 0 0 0 0 0 0 3.3496 5.9411 -0.0552 H 0 0 0 0 0 0 4.4297 3.7575 -0.4425 H 0 0 0 0 0 0 2.1679 0.1804 0.3638 H 0 0 0 0 0 0 0.1827 4.0104 0.2287 H 0 0 0 0 0 0 -0.2999 0.4826 0.0660 H 0 0 0 0 0 0 -2.1458 0.0548 0.5655 H 0 0 0 0 0 0 -3.1548 0.5173 3.1558 H 0 0 0 0 0 0 -3.9238 1.6411 2.0483 H 0 0 0 0 0 0 -6.1221 -0.4186 2.8785 H 0 0 0 0 0 0 -6.8189 -2.5093 1.2383 H 0 0 0 0 0 0 -4.6875 -2.7480 -0.4879 H 0 0 0 0 0 0 4.8414 0.7295 -1.2019 H 0 0 0 0 0 0 5.5720 1.6292 0.1337 H 0 0 0 0 0 0 4.6473 0.1652 0.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00305188 > -5.25119 > 9.29318e-05 > 1 > ZINC00305188-643 $$$$ ZINC00305251 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.4319 6.9273 1.3750 C 0 0 0 0 0 0 6.9949 6.3238 0.0724 C 0 0 0 0 0 0 8.5265 6.5172 0.0941 C 0 0 0 0 0 0 6.4170 7.1038 -1.1289 C 0 0 0 0 0 0 6.6679 4.8003 -0.0105 C 0 0 1 0 0 0 7.1501 4.2953 0.8286 H 0 0 0 0 0 0 5.1674 4.4389 0.0196 C 0 0 0 0 0 0 4.8907 2.6416 -0.0352 S 0 0 0 0 0 0 3.1361 2.6235 -0.0135 C 0 0 0 0 0 0 2.4852 1.4536 -0.0708 N 0 0 0 0 0 0 2.9509 0.5641 -0.1283 H 0 0 0 0 0 0 1.1324 1.7346 -0.0367 C 0 0 0 0 0 0 -0.0351 0.9515 -0.0655 C 0 0 0 0 0 0 -1.2875 1.5961 -0.0122 C 0 0 0 0 0 0 -1.3587 3.0035 0.0685 C 0 0 0 0 0 0 -0.1792 3.7791 0.0966 C 0 0 0 0 0 0 1.0855 3.1573 0.0444 C 0 0 0 0 0 0 2.3578 3.7028 0.0579 N 0 0 0 0 0 0 7.2351 4.2687 -1.1932 O 0 0 0 0 0 0 6.7722 6.3724 2.2502 H 0 0 0 0 0 0 6.7506 7.9625 1.5029 H 0 0 0 0 0 0 5.3421 6.9319 1.3890 H 0 0 0 0 0 0 8.9942 6.1552 -0.8222 H 0 0 0 0 0 0 8.7986 7.5678 0.1990 H 0 0 0 0 0 0 8.9831 5.9759 0.9234 H 0 0 0 0 0 0 5.3295 7.0468 -1.1705 H 0 0 0 0 0 0 6.6752 8.1617 -1.0680 H 0 0 0 0 0 0 6.8069 6.7375 -2.0787 H 0 0 0 0 0 0 4.6383 4.8942 -0.8171 H 0 0 0 0 0 0 4.7031 4.8120 0.9320 H 0 0 0 0 0 0 0.0213 -0.1247 -0.1272 H 0 0 0 0 0 0 -2.1983 1.0120 -0.0330 H 0 0 0 0 0 0 -2.3233 3.4912 0.1092 H 0 0 0 0 0 0 -0.2306 4.8549 0.1584 H 0 0 0 0 0 0 6.7679 4.6265 -1.9313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 M END > ZINC00305251 > 5_S_19_7_2_6 > -26.2173 > 9.46549e-05 > 1 > 5_S_19_7_2_6 > 5_S_19_7_2_6 > ZINC00305251-644 $$$$ ZINC00305251 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.8096 6.4227 1.1043 C 0 0 0 0 0 0 6.6727 6.2848 0.0709 C 0 0 0 0 0 0 7.3115 6.4123 -1.3314 C 0 0 0 0 0 0 5.6769 7.4479 0.2657 C 0 0 0 0 0 0 5.9721 4.8972 0.2079 C 0 0 1 0 0 0 6.7278 4.1217 0.0627 H 0 0 0 0 0 0 5.2733 4.6359 1.5664 C 0 0 0 0 0 0 4.7383 2.9085 1.8033 S 0 0 0 0 0 0 3.2291 2.7018 0.9287 C 0 0 0 0 0 0 2.2379 1.8323 1.2535 N 0 0 0 0 0 0 2.2861 1.2089 2.0486 H 0 0 0 0 0 0 1.1995 1.9562 0.3307 C 0 0 0 0 0 0 -0.0251 1.3024 0.2235 C 0 0 0 0 0 0 -0.8495 1.6790 -0.8597 C 0 0 0 0 0 0 -0.4475 2.6672 -1.7837 C 0 0 0 0 0 0 0.7970 3.3239 -1.6656 C 0 0 0 0 0 0 1.5997 2.9464 -0.5933 C 0 0 0 0 0 0 5.0311 4.7802 -0.8483 O 0 0 0 0 0 0 8.5121 5.5903 1.0434 H 0 0 0 0 0 0 8.3823 7.3375 0.9441 H 0 0 0 0 0 0 7.4407 6.4703 2.1285 H 0 0 0 0 0 0 6.5716 6.4498 -2.1310 H 0 0 0 0 0 0 7.8967 7.3297 -1.4155 H 0 0 0 0 0 0 7.9896 5.5835 -1.5409 H 0 0 0 0 0 0 5.2510 7.4581 1.2690 H 0 0 0 0 0 0 6.1670 8.4123 0.1234 H 0 0 0 0 0 0 4.8496 7.4032 -0.4430 H 0 0 0 0 0 0 4.4193 5.2984 1.7090 H 0 0 0 0 0 0 5.9612 4.8435 2.3846 H 0 0 0 0 0 0 -0.3495 0.5412 0.9206 H 0 0 0 0 0 0 -1.8132 1.1998 -0.9883 H 0 0 0 0 0 0 -1.1109 2.9252 -2.6010 H 0 0 0 0 0 0 1.0935 4.0797 -2.3807 H 0 0 0 0 0 0 5.4883 5.0850 -1.6265 H 0 0 0 0 0 0 2.8575 3.3733 -0.1828 N 0 3 0 0 0 0 3.5038 4.0459 -0.6174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 35 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00305251 > 5_S_18_7_2_6 > -7.38507 > 0.000146383 > 1 > 5_S_18_7_2_6 > 5_S_18_7_2_6 > ZINC00305251-645 $$$$ ZINC00307652 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3372 -4.3164 0.1113 C 0 0 0 0 0 0 -2.3343 -2.7932 0.1168 C 0 0 0 0 0 0 -3.5518 -2.0850 0.2170 C 0 0 0 0 0 0 -3.5524 -0.6745 0.2186 C 0 0 0 0 0 0 -2.3295 0.0192 0.1322 C 0 0 0 0 0 0 -1.0982 -0.6711 0.0456 C 0 0 0 0 0 0 -1.1088 -2.0870 0.0392 C 0 0 0 0 0 0 0.0587 -2.8179 -0.0353 O 0 0 0 0 0 0 1.3030 -2.2737 -0.1128 C 0 0 0 0 0 0 2.3015 -2.9909 -0.1764 O 0 0 0 0 0 0 1.3797 -0.7806 -0.1160 C 0 0 0 0 0 0 0.2076 0.0111 -0.0389 C 0 0 0 0 0 0 0.3432 1.4221 -0.0465 C 0 0 0 0 0 0 1.6098 2.0304 -0.1282 C 0 0 0 0 0 0 2.7664 1.2374 -0.2040 C 0 0 0 0 0 0 2.6497 -0.1635 -0.1978 C 0 0 0 0 0 0 -4.8558 0.1066 0.2963 C 0 0 0 0 0 0 -5.5747 -0.0547 1.6205 C 0 0 0 0 0 0 -6.9021 -0.2023 1.7494 C 0 0 0 0 0 0 -4.7337 -2.7601 0.3243 O 0 0 0 0 0 0 -2.1907 -4.6914 1.1237 H 0 0 0 0 0 0 -3.2771 -4.7174 -0.2676 H 0 0 0 0 0 0 -1.5452 -4.7152 -0.5222 H 0 0 0 0 0 0 -2.3548 1.0962 0.1354 H 0 0 0 0 0 0 -0.5167 2.0696 0.0095 H 0 0 0 0 0 0 1.6932 3.1076 -0.1328 H 0 0 0 0 0 0 3.7409 1.7004 -0.2669 H 0 0 0 0 0 0 3.5446 -0.7679 -0.2566 H 0 0 0 0 0 0 -4.6527 1.1687 0.1541 H 0 0 0 0 0 0 -5.5045 -0.1909 -0.5291 H 0 0 0 0 0 0 -4.9545 -0.0300 2.5066 H 0 0 0 0 0 0 -7.5569 -0.2202 0.8897 H 0 0 0 0 0 0 -7.3562 -0.3058 2.7249 H 0 0 0 0 0 0 -5.4498 -2.1835 0.5469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00307652 > 13.8575 > 8.3848e-05 > 1 > ZINC00307652-646 $$$$ ZINC00309284 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.6890 -2.9962 -1.4388 C 0 0 0 0 0 0 5.9608 -2.2229 -0.3275 C 0 0 0 0 0 0 6.4028 -2.6899 1.0680 C 0 0 0 0 0 0 6.1316 -0.7080 -0.4874 C 0 0 0 0 0 0 7.4414 -0.1758 -0.4611 C 0 0 0 0 0 0 7.6666 1.2042 -0.6067 C 0 0 0 0 0 0 6.5777 2.0749 -0.7743 C 0 0 0 0 0 0 5.2679 1.5642 -0.7980 C 0 0 0 0 0 0 5.0279 0.1740 -0.6658 C 0 0 0 0 0 0 3.7068 -0.3539 -0.6533 N 0 0 0 0 0 0 2.5861 0.1175 -1.2280 C 0 0 0 0 0 0 2.4978 1.1893 -1.8292 O 0 0 0 0 0 0 1.3818 -0.7748 -1.0450 C 0 0 0 0 0 0 1.5328 -2.1679 -1.2541 C 0 0 0 0 0 0 0.4451 -3.0479 -1.1021 C 0 0 0 0 0 0 -0.8164 -2.5441 -0.7430 C 0 0 0 0 0 0 -0.9902 -1.1626 -0.5465 C 0 0 0 0 0 0 0.0922 -0.2716 -0.7009 C 0 0 0 0 0 0 -0.1492 1.0345 -0.5005 N 0 0 0 0 0 0 7.7676 -2.8422 -1.4063 H 0 0 0 0 0 0 6.5098 -4.0683 -1.3540 H 0 0 0 0 0 0 6.3402 -2.6823 -2.4233 H 0 0 0 0 0 0 4.9114 -2.4935 -0.4223 H 0 0 0 0 0 0 7.4624 -2.5012 1.2413 H 0 0 0 0 0 0 5.8440 -2.1715 1.8480 H 0 0 0 0 0 0 6.2339 -3.7592 1.1980 H 0 0 0 0 0 0 8.2902 -0.8297 -0.3270 H 0 0 0 0 0 0 8.6739 1.5948 -0.5855 H 0 0 0 0 0 0 6.7432 3.1372 -0.8795 H 0 0 0 0 0 0 4.4549 2.2662 -0.9081 H 0 0 0 0 0 0 3.5938 -1.2457 -0.2029 H 0 0 0 0 0 0 2.4884 -2.5739 -1.5524 H 0 0 0 0 0 0 0.5762 -4.1080 -1.2669 H 0 0 0 0 0 0 -1.6549 -3.2147 -0.6243 H 0 0 0 0 0 0 -1.9683 -0.7935 -0.2736 H 0 0 0 0 0 0 0.5310 1.6747 -0.9002 H 0 0 0 0 0 0 -1.1009 1.3634 -0.5625 H 0 0 0 0 0 0 1 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 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 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00309284 > 30.3461 > 7.27744e-05 > 1 > ZINC00309284-647 $$$$ ZINC00309912 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1690 6.1758 5.4033 C 0 0 0 0 0 0 -4.1185 7.0238 5.8038 C 0 0 0 0 0 0 -3.3051 7.6451 4.8359 C 0 0 0 0 0 0 -3.5371 7.4191 3.4626 C 0 0 0 0 0 0 -4.5927 6.5694 3.0661 C 0 0 0 0 0 0 -5.4058 5.9482 4.0340 C 0 0 0 0 0 0 -2.6657 8.0968 2.4129 C 0 0 0 0 0 0 -2.0650 7.2071 1.4236 N 0 0 0 0 0 0 -1.4916 6.0139 1.6237 C 0 0 0 0 0 0 -1.2289 5.5722 2.7415 O 0 0 0 0 0 0 -1.2482 5.2394 0.3599 C 0 0 0 0 0 0 -1.2762 3.8019 0.3012 C 0 0 0 0 0 0 -1.0306 3.3176 -0.9596 C 0 0 0 0 0 0 -0.7540 4.5905 -2.1063 S 0 0 0 0 0 0 -0.9638 5.8028 -0.8733 C 0 0 0 0 0 0 -0.8137 7.1360 -1.2515 N 0 0 0 0 0 0 -0.9945 1.8766 -1.3505 C 0 0 0 0 0 0 -0.8797 0.9571 -0.1231 C 0 0 0 0 0 0 -1.8161 1.4159 1.0106 C 0 0 0 0 0 0 -1.5307 2.8650 1.4584 C 0 0 0 0 0 0 -5.7899 5.6967 6.1462 H 0 0 0 0 0 0 -3.9327 7.1940 6.8542 H 0 0 0 0 0 0 -2.4967 8.2871 5.1541 H 0 0 0 0 0 0 -4.7761 6.3879 2.0171 H 0 0 0 0 0 0 -6.2087 5.2946 3.7257 H 0 0 0 0 0 0 -1.8610 8.6447 2.9046 H 0 0 0 0 0 0 -3.2709 8.8381 1.8908 H 0 0 0 0 0 0 -2.1524 7.4536 0.4437 H 0 0 0 0 0 0 -0.1738 7.6792 -0.6864 H 0 0 0 0 0 0 -0.6008 7.2546 -2.2340 H 0 0 0 0 0 0 -0.1669 1.6907 -2.0359 H 0 0 0 0 0 0 -1.9075 1.6391 -1.8974 H 0 0 0 0 0 0 -1.0839 -0.0765 -0.4042 H 0 0 0 0 0 0 0.1468 0.9802 0.2456 H 0 0 0 0 0 0 -2.8442 1.3556 0.6513 H 0 0 0 0 0 0 -1.7510 0.7415 1.8649 H 0 0 0 0 0 0 -0.6593 2.8677 2.1144 H 0 0 0 0 0 0 -2.3627 3.2190 2.0686 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 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 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 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00309912 > 17.0097 > 0.000136368 > 1 > ZINC00309912-648 $$$$ ZINC00310980 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.7947 2.1041 2.2077 C 0 0 0 0 0 0 7.9717 3.1620 1.7890 C 0 0 0 0 0 0 6.5803 2.9793 1.7035 C 0 0 0 0 0 0 5.9897 1.7300 2.0185 C 0 0 0 0 0 0 6.8260 0.6512 2.4375 C 0 0 0 0 0 0 8.2232 0.8614 2.5356 C 0 0 0 0 0 0 6.2656 -0.6997 2.8100 C 0 0 0 0 0 0 5.1649 -0.8338 3.3374 O 0 0 0 0 0 0 6.9971 -1.7544 2.4700 N 0 0 0 0 0 0 4.5759 1.5457 1.9719 N 0 0 0 0 0 0 3.6471 2.1820 1.2396 C 0 0 0 0 0 0 3.8889 3.0840 0.4395 O 0 0 0 0 0 0 2.2055 1.7056 1.4370 C 0 0 0 0 0 0 1.3598 1.8074 0.1514 C 0 0 0 0 0 0 -0.0380 1.1653 0.2649 C 0 0 0 0 0 0 -0.9449 1.8998 1.2765 C 0 0 0 0 0 0 -2.3433 1.2650 1.3554 C 0 0 0 0 0 0 -3.0109 1.2094 -0.0265 C 0 0 0 0 0 0 -2.1199 0.4720 -1.0367 C 0 0 0 0 0 0 -0.7242 1.1111 -1.1155 C 0 0 0 0 0 0 9.8625 2.2504 2.2872 H 0 0 0 0 0 0 8.4028 4.1218 1.5438 H 0 0 0 0 0 0 5.9765 3.8228 1.4028 H 0 0 0 0 0 0 8.8729 0.0708 2.8807 H 0 0 0 0 0 0 7.8615 -1.6219 1.9722 H 0 0 0 0 0 0 6.6363 -2.6709 2.6790 H 0 0 0 0 0 0 4.2439 0.7616 2.5223 H 0 0 0 0 0 0 1.7655 2.3081 2.2310 H 0 0 0 0 0 0 2.2124 0.6729 1.7877 H 0 0 0 0 0 0 1.9063 1.3244 -0.6605 H 0 0 0 0 0 0 1.2618 2.8545 -0.1406 H 0 0 0 0 0 0 0.0912 0.1374 0.6079 H 0 0 0 0 0 0 -0.4982 1.8872 2.2704 H 0 0 0 0 0 0 -1.0372 2.9497 0.9944 H 0 0 0 0 0 0 -2.9688 1.8299 2.0475 H 0 0 0 0 0 0 -2.2644 0.2570 1.7647 H 0 0 0 0 0 0 -3.2062 2.2226 -0.3806 H 0 0 0 0 0 0 -3.9806 0.7156 0.0467 H 0 0 0 0 0 0 -2.5886 0.4806 -2.0214 H 0 0 0 0 0 0 -2.0274 -0.5761 -0.7486 H 0 0 0 0 0 0 -0.8094 2.1191 -1.5245 H 0 0 0 0 0 0 -0.1082 0.5478 -1.8177 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 10 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 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00310980 > -5.22633 > 0.000100747 > 1 > ZINC00310980-649 $$$$ ZINC00311200 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.2420 0.3454 -1.0170 C 0 0 0 0 0 0 5.0795 1.4357 0.0474 C 0 0 0 0 0 0 3.6707 1.9958 0.0750 C 0 0 0 0 0 0 2.6887 1.4072 0.8960 C 0 0 0 0 0 0 1.3802 1.9267 0.9181 C 0 0 0 0 0 0 1.0370 3.0432 0.1258 C 0 0 0 0 0 0 2.0243 3.6235 -0.7071 C 0 0 0 0 0 0 3.3323 3.1027 -0.7284 C 0 0 0 0 0 0 -0.3081 3.4977 0.1908 N 0 0 0 0 0 0 -0.8398 4.6636 -0.2131 C 0 0 0 0 0 0 -0.2077 5.6067 -0.6840 O 0 0 0 0 0 0 -2.3256 4.7656 0.0122 C 0 0 0 0 0 0 -3.1422 3.7013 -0.4355 C 0 0 0 0 0 0 -4.5367 3.7487 -0.2831 C 0 0 0 0 0 0 -5.1325 4.8776 0.3003 C 0 0 0 0 0 0 -4.3503 5.9673 0.7398 C 0 0 0 0 0 0 -2.9295 5.9078 0.6214 C 0 0 0 0 0 0 -2.0676 7.0495 1.1683 C 0 0 0 0 0 0 -5.0555 7.1342 1.3073 N 0 3 0 0 0 0 -5.9594 6.9135 2.1070 O 0 0 0 0 0 0 -4.7346 8.2555 0.9275 O 0 5 0 0 0 0 5.0274 0.7342 -2.0129 H 0 0 0 0 0 0 6.2598 -0.0448 -1.0235 H 0 0 0 0 0 0 4.5654 -0.4892 -0.8315 H 0 0 0 0 0 0 5.7855 2.2461 -0.1391 H 0 0 0 0 0 0 5.3280 1.0360 1.0315 H 0 0 0 0 0 0 2.9359 0.5537 1.5105 H 0 0 0 0 0 0 0.6453 1.4587 1.5565 H 0 0 0 0 0 0 1.8030 4.4652 -1.3461 H 0 0 0 0 0 0 4.0739 3.5572 -1.3693 H 0 0 0 0 0 0 -0.9620 2.8812 0.6438 H 0 0 0 0 0 0 -2.7010 2.8415 -0.9209 H 0 0 0 0 0 0 -5.1512 2.9301 -0.6305 H 0 0 0 0 0 0 -6.2078 4.9219 0.4011 H 0 0 0 0 0 0 -1.8796 7.7856 0.3858 H 0 0 0 0 0 0 -2.5395 7.5571 2.0090 H 0 0 0 0 0 0 -1.1059 6.7010 1.5439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00311200 > 31.0707 > 0.000110265 > 1 > ZINC00311200-650 $$$$ ZINC00311393 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.6175 -0.2903 -0.5649 C 0 0 0 0 0 0 6.5062 -1.6260 0.1521 C 0 0 0 0 0 0 7.6927 -2.3207 0.4655 C 0 0 0 0 0 0 7.6397 -3.5756 1.0973 C 0 0 0 0 0 0 6.3969 -4.1494 1.4173 C 0 0 0 0 0 0 5.2001 -3.4672 1.1173 C 0 0 0 0 0 0 5.2505 -2.1927 0.4997 C 0 0 0 0 0 0 4.0282 -1.5509 0.1806 N 0 0 0 0 0 0 3.5775 -0.3976 0.6956 C 0 0 0 0 0 0 4.2088 0.3074 1.4804 O 0 0 0 0 0 0 2.1857 -0.0259 0.2571 C 0 0 0 0 0 0 1.8842 -0.0805 -1.1233 C 0 0 0 0 0 0 0.6143 0.2819 -1.5989 C 0 0 0 0 0 0 -0.3634 0.7269 -0.6956 C 0 0 0 0 0 0 -0.0907 0.8134 0.6867 C 0 0 0 0 0 0 1.1864 0.4106 1.1794 C 0 0 0 0 0 0 1.4658 0.4249 2.6852 C 0 0 0 0 0 0 -1.1596 1.3270 1.5668 N 0 3 0 0 0 0 -2.2941 0.8955 1.3879 O 0 0 0 0 0 0 -0.8737 2.1799 2.4007 O 0 5 0 0 0 0 3.8720 -4.1080 1.4837 C 0 0 0 0 0 0 6.5065 0.5289 0.1459 H 0 0 0 0 0 0 7.5873 -0.1835 -1.0508 H 0 0 0 0 0 0 5.8520 -0.1897 -1.3338 H 0 0 0 0 0 0 8.6540 -1.8945 0.2175 H 0 0 0 0 0 0 8.5543 -4.1003 1.3331 H 0 0 0 0 0 0 6.3702 -5.1160 1.8989 H 0 0 0 0 0 0 3.3550 -2.0899 -0.3373 H 0 0 0 0 0 0 2.6385 -0.3873 -1.8350 H 0 0 0 0 0 0 0.3951 0.2372 -2.6564 H 0 0 0 0 0 0 -1.3355 1.0229 -1.0639 H 0 0 0 0 0 0 1.9048 1.3801 2.9759 H 0 0 0 0 0 0 0.5627 0.2703 3.2747 H 0 0 0 0 0 0 2.1489 -0.3681 2.9886 H 0 0 0 0 0 0 3.2869 -4.3149 0.5878 H 0 0 0 0 0 0 4.0168 -5.0490 2.0150 H 0 0 0 0 0 0 3.2968 -3.4459 2.1318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00311393 > 29.2048 > 5.19168e-05 > 1 > ZINC00311393-651 $$$$ ZINC00311467 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.7010 -0.0222 1.4773 C 0 0 0 0 0 0 0.2690 0.4655 0.0884 C 0 0 0 0 0 0 0.1379 1.9816 0.0192 C 0 0 0 0 0 0 -1.1453 2.5523 0.1589 C 0 0 0 0 0 0 -1.3193 3.9463 0.0955 C 0 0 0 0 0 0 -0.2064 4.7813 -0.1033 C 0 0 0 0 0 0 1.0785 4.2240 -0.2391 C 0 0 0 0 0 0 1.2649 2.8205 -0.1863 C 0 0 0 0 0 0 2.5454 2.2089 -0.2870 N 0 0 0 0 0 0 3.6974 2.6842 -0.7887 C 0 0 0 0 0 0 3.8790 3.8296 -1.1958 O 0 0 0 0 0 0 4.8379 1.7058 -0.7496 C 0 0 0 0 0 0 4.6317 0.3304 -0.9945 C 0 0 0 0 0 0 5.7191 -0.5634 -0.9645 C 0 0 0 0 0 0 7.0327 -0.1126 -0.6988 C 0 0 0 0 0 0 7.2462 1.2789 -0.4820 C 0 0 0 0 0 0 6.1486 2.1680 -0.5102 C 0 0 0 0 0 0 8.6302 1.8628 -0.2418 C 0 0 0 0 0 0 8.1276 -1.1075 -0.6698 N 0 3 0 0 0 0 8.0413 -2.0670 -1.4298 O 0 0 0 0 0 0 9.0464 -0.9561 0.1283 O 0 5 0 0 0 0 -0.0234 0.2757 2.2363 H 0 0 0 0 0 0 0.7775 -1.1095 1.5025 H 0 0 0 0 0 0 1.6687 0.3869 1.7675 H 0 0 0 0 0 0 -0.6895 0.0127 -0.1693 H 0 0 0 0 0 0 0.9653 0.1171 -0.6748 H 0 0 0 0 0 0 -2.0077 1.9208 0.3162 H 0 0 0 0 0 0 -2.3054 4.3753 0.2023 H 0 0 0 0 0 0 -0.3344 5.8531 -0.1471 H 0 0 0 0 0 0 1.9084 4.9012 -0.3723 H 0 0 0 0 0 0 2.5888 1.2518 0.0177 H 0 0 0 0 0 0 3.6466 -0.0509 -1.2216 H 0 0 0 0 0 0 5.5470 -1.6143 -1.1501 H 0 0 0 0 0 0 6.3070 3.2265 -0.3509 H 0 0 0 0 0 0 8.9805 1.6147 0.7607 H 0 0 0 0 0 0 9.3478 1.4762 -0.9662 H 0 0 0 0 0 0 8.6268 2.9493 -0.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00311467 > 27.574 > 5.32519e-05 > 1 > ZINC00311467-652 $$$$ ZINC00311482 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.3297 2.9145 0.7586 C 0 0 0 0 0 0 3.8664 1.4847 1.0522 C 0 0 0 0 0 0 2.5257 1.2247 1.4701 C 0 0 0 0 0 0 2.1083 -0.1092 1.6853 C 0 0 0 0 0 0 2.9913 -1.1819 1.4854 C 0 0 0 0 0 0 4.3135 -0.9270 1.0893 C 0 0 0 0 0 0 4.7704 0.3932 0.8864 C 0 0 0 0 0 0 6.1859 0.5797 0.5085 N 0 3 0 0 0 0 6.6431 -0.1649 -0.3527 O 0 0 0 0 0 0 6.8420 1.4347 1.0943 O 0 5 0 0 0 0 1.5367 2.3293 1.7328 C 0 0 0 0 0 0 1.8468 3.3047 2.4135 O 0 0 0 0 0 0 0.3442 2.1392 1.1445 N 0 0 0 0 0 0 -0.8353 2.9328 1.2022 C 0 0 0 0 0 0 -0.7777 4.3289 1.4382 C 0 0 0 0 0 0 -1.9497 5.1055 1.4572 C 0 0 0 0 0 0 -3.1958 4.4997 1.2292 C 0 0 0 0 0 0 -3.2655 3.1175 0.9818 C 0 0 0 0 0 0 -2.0983 2.3196 0.9645 C 0 0 0 0 0 0 -2.2501 0.8183 0.6943 C 0 0 0 0 0 0 -3.1443 0.1400 1.7449 C 0 0 0 0 0 0 -2.7577 0.5572 -0.7321 C 0 0 0 0 0 0 4.7151 3.3779 1.6677 H 0 0 0 0 0 0 5.1114 2.9470 0.0003 H 0 0 0 0 0 0 3.5263 3.5416 0.3730 H 0 0 0 0 0 0 1.1044 -0.3191 2.0280 H 0 0 0 0 0 0 2.6627 -2.1976 1.6544 H 0 0 0 0 0 0 4.9985 -1.7519 0.9529 H 0 0 0 0 0 0 0.2644 1.2715 0.6427 H 0 0 0 0 0 0 0.1633 4.8338 1.5988 H 0 0 0 0 0 0 -1.8886 6.1681 1.6421 H 0 0 0 0 0 0 -4.0975 5.0950 1.2408 H 0 0 0 0 0 0 -4.2319 2.6700 0.8031 H 0 0 0 0 0 0 -1.2838 0.3244 0.7710 H 0 0 0 0 0 0 -4.1654 0.5208 1.7220 H 0 0 0 0 0 0 -3.1944 -0.9369 1.5823 H 0 0 0 0 0 0 -2.7542 0.3019 2.7505 H 0 0 0 0 0 0 -2.0890 0.9988 -1.4717 H 0 0 0 0 0 0 -2.8182 -0.5114 -0.9399 H 0 0 0 0 0 0 -3.7501 0.9794 -0.8920 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 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 20 22 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00311482 > 33.6194 > 4.61661e-05 > 1 > ZINC00311482-653 $$$$ ZINC00312965 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.9676 -0.9555 1.4343 C 0 0 0 0 0 0 2.3153 -0.5970 0.0017 C 0 0 0 0 0 0 3.5826 -1.1563 -0.6124 C 0 0 0 0 0 0 2.2410 -1.6538 -1.0834 C 0 0 0 0 0 0 1.9120 0.8235 -0.3055 C 0 0 0 0 0 0 2.8734 1.8453 -0.1465 C 0 0 0 0 0 0 2.5528 3.1884 -0.4124 C 0 0 0 0 0 0 1.2584 3.5248 -0.8426 C 0 0 0 0 0 0 0.2860 2.5207 -0.9993 C 0 0 0 0 0 0 0.5978 1.1663 -0.7238 C 0 0 0 0 0 0 -0.3455 0.1112 -0.8703 N 0 0 0 0 0 0 -1.6850 0.1419 -0.9607 C 0 0 0 0 0 0 -2.3724 1.1570 -1.0436 O 0 0 0 0 0 0 -2.3267 -1.2150 -1.0450 C 0 0 0 0 0 0 -1.8147 -2.3151 -0.3176 C 0 0 0 0 0 0 -2.4403 -3.5757 -0.3989 C 0 0 0 0 0 0 -3.5927 -3.7615 -1.1978 C 0 0 0 0 0 0 -4.1100 -2.6549 -1.9096 C 0 0 0 0 0 0 -3.4863 -1.3937 -1.8294 C 0 0 0 0 0 0 -4.2458 -5.0845 -1.2817 N 0 3 0 0 0 0 -5.2460 -5.1943 -1.9836 O 0 0 0 0 0 0 -3.7541 -6.0131 -0.6478 O 0 5 0 0 0 0 0.8971 -0.8471 1.6096 H 0 0 0 0 0 0 2.2519 -1.9841 1.6580 H 0 0 0 0 0 0 2.4958 -0.2970 2.1248 H 0 0 0 0 0 0 4.1446 -0.5254 -1.2988 H 0 0 0 0 0 0 4.1810 -1.8463 -0.0205 H 0 0 0 0 0 0 1.9741 -2.6706 -0.8012 H 0 0 0 0 0 0 1.9290 -1.3490 -2.0811 H 0 0 0 0 0 0 3.8712 1.5976 0.1854 H 0 0 0 0 0 0 3.2995 3.9595 -0.2881 H 0 0 0 0 0 0 1.0073 4.5542 -1.0531 H 0 0 0 0 0 0 -0.6936 2.8202 -1.3393 H 0 0 0 0 0 0 0.0458 -0.8149 -0.8402 H 0 0 0 0 0 0 -0.9499 -2.2025 0.3206 H 0 0 0 0 0 0 -2.0366 -4.4059 0.1633 H 0 0 0 0 0 0 -4.9948 -2.7700 -2.5198 H 0 0 0 0 0 0 -3.9004 -0.5555 -2.3740 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 4 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 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 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 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 2 20 1 22 -1 M END > ZINC00312965 > 28.579 > 6.65212e-05 > 1 > ZINC00312965-654 $$$$ ZINC00313435 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4504 0.9135 0.1978 C 0 0 0 0 0 0 1.1833 1.7355 0.1114 C 0 0 0 0 0 0 -0.0684 1.0872 -0.0878 C 0 0 0 0 0 0 -1.2203 1.8286 -0.1606 C 0 0 0 0 0 0 -1.1235 3.1793 -0.0417 N 0 0 0 0 0 0 0.1293 3.7891 0.1507 C 0 0 0 0 0 0 1.2561 3.0625 0.2240 N 0 0 0 0 0 0 -0.1244 5.1296 0.2244 C 0 0 0 0 0 0 -1.5311 5.2491 0.0679 C 0 0 0 0 0 0 -2.1451 4.0957 -0.0947 N 0 0 0 0 0 0 -2.2974 6.5063 0.0715 C 0 0 0 0 0 0 -1.6395 7.7467 -0.0671 C 0 0 0 0 0 0 -2.3635 8.9555 -0.0574 C 0 0 0 0 0 0 -3.7715 8.9572 0.0936 C 0 0 0 0 0 0 -4.4261 7.7115 0.2330 C 0 0 0 0 0 0 -3.7008 6.5044 0.2225 C 0 0 0 0 0 0 -4.5990 10.2552 0.1097 C 0 0 0 0 0 0 -5.3501 10.3704 1.4508 C 0 0 0 0 0 0 -3.7328 11.5230 -0.0538 C 0 0 0 0 0 0 -5.6174 10.2309 -1.0471 C 0 0 0 0 0 0 -2.4306 1.2735 -0.3408 N 0 0 0 0 0 0 2.6014 0.3505 -0.7230 H 0 0 0 0 0 0 3.3210 1.5521 0.3527 H 0 0 0 0 0 0 2.3915 0.2119 1.0299 H 0 0 0 0 0 0 -0.1098 0.0066 -0.1705 H 0 0 0 0 0 0 0.5976 5.9117 0.3770 H 0 0 0 0 0 0 -0.5683 7.7795 -0.1905 H 0 0 0 0 0 0 -1.8065 9.8722 -0.1700 H 0 0 0 0 0 0 -5.4983 7.6684 0.3508 H 0 0 0 0 0 0 -4.2280 5.5682 0.3338 H 0 0 0 0 0 0 -4.6544 10.3692 2.2908 H 0 0 0 0 0 0 -5.9297 11.2923 1.5060 H 0 0 0 0 0 0 -6.0462 9.5461 1.6047 H 0 0 0 0 0 0 -3.1927 11.5224 -1.0014 H 0 0 0 0 0 0 -4.3449 12.4254 -0.0385 H 0 0 0 0 0 0 -3.0047 11.6201 0.7523 H 0 0 0 0 0 0 -6.3206 9.4029 -0.9589 H 0 0 0 0 0 0 -6.2065 11.1479 -1.0800 H 0 0 0 0 0 0 -5.1147 10.1290 -2.0096 H 0 0 0 0 0 0 -2.5556 0.3389 -0.6922 H 0 0 0 0 0 0 -3.1897 1.9305 -0.4828 H 0 0 0 0 0 0 1 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 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 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 19 1 0 0 0 17 20 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 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00313435 > -19.5313 > 8.28294e-05 > 1 > ZINC00313435-655 $$$$ ZINC00314066 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.8637 2.7927 -0.2262 C 0 0 0 0 0 0 3.3787 2.6220 -0.1215 C 0 0 0 0 0 0 2.6556 1.4532 -0.0626 C 0 0 0 0 0 0 1.2729 1.8351 0.0492 C 0 0 0 0 0 0 0.0437 1.1359 0.1377 C 0 0 0 0 0 0 -1.1934 1.8000 0.2500 C 0 0 0 0 0 0 -1.2163 3.2151 0.2698 C 0 0 0 0 0 0 -0.0155 3.9407 0.1706 C 0 0 0 0 0 0 1.2102 3.2576 0.0575 C 0 0 0 0 0 0 2.5147 3.7147 -0.0631 N 0 0 0 0 0 0 2.9191 5.1097 -0.1122 C 0 0 0 0 0 0 -2.3140 1.0048 0.3338 O 0 0 0 0 0 0 -3.5813 1.6385 0.4285 C 0 0 0 0 0 0 3.1105 0.0617 -0.0877 C 0 0 0 0 0 0 2.6172 -1.0083 0.6220 C 0 0 0 0 0 0 3.4632 -2.4927 0.2805 S 0 0 0 0 0 0 4.4790 -1.5955 -0.8292 C 0 0 0 0 0 0 4.1823 -0.3038 -0.9129 N 0 0 0 0 0 0 5.4909 -2.1925 -1.5464 N 0 0 0 0 0 0 5.1609 2.9478 -1.2632 H 0 0 0 0 0 0 5.2133 3.6407 0.3622 H 0 0 0 0 0 0 5.3886 1.9110 0.1413 H 0 0 0 0 0 0 0.0460 0.0581 0.1086 H 0 0 0 0 0 0 -2.1411 3.7655 0.3553 H 0 0 0 0 0 0 -0.0378 5.0187 0.1811 H 0 0 0 0 0 0 3.6998 5.2478 -0.8606 H 0 0 0 0 0 0 2.0768 5.7457 -0.3826 H 0 0 0 0 0 0 3.2970 5.4161 0.8633 H 0 0 0 0 0 0 -3.7822 2.2603 -0.4450 H 0 0 0 0 0 0 -4.3607 0.8782 0.4776 H 0 0 0 0 0 0 -3.6564 2.2461 1.3313 H 0 0 0 0 0 0 1.8104 -1.0076 1.3376 H 0 0 0 0 0 0 5.4970 -3.1966 -1.6331 H 0 0 0 0 0 0 5.8760 -1.6752 -2.3212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00314066 > -16.271 > 6.21447e-05 > 1 > ZINC00314066-656 $$$$ ZINC00314940 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.9752 6.2131 1.3529 C 0 0 0 0 0 0 2.7881 5.6334 -0.0544 C 0 0 0 0 0 0 2.6965 4.1158 -0.0447 C 0 0 0 0 0 0 1.4263 3.5014 -0.0514 C 0 0 0 0 0 0 1.3103 2.0936 -0.0490 C 0 0 0 0 0 0 2.4694 1.2930 -0.0389 C 0 0 0 0 0 0 3.7382 1.9047 -0.0285 C 0 0 0 0 0 0 3.8563 3.3076 -0.0284 C 0 0 0 0 0 0 5.1000 3.8669 -0.0055 O 0 0 0 0 0 0 2.3952 -0.0779 -0.0351 O 0 0 0 0 0 0 1.1709 -0.7040 -0.0417 C 0 0 0 0 0 0 -0.0202 -0.0514 -0.0700 C 0 0 0 0 0 0 -0.0141 1.4328 -0.0579 C 0 0 0 0 0 0 -1.0581 2.0892 -0.0596 O 0 0 0 0 0 0 -1.2996 -0.7921 -0.0252 C 0 0 0 0 0 0 -1.6165 -1.6024 1.0884 C 0 0 0 0 0 0 -2.8373 -2.3048 1.1261 C 0 0 0 0 0 0 -3.7466 -2.1978 0.0570 C 0 0 0 0 0 0 -3.4377 -1.3867 -1.0509 C 0 0 0 0 0 0 -2.2177 -0.6833 -1.0934 C 0 0 0 0 0 0 -4.9180 -2.8740 0.0953 F 0 0 0 0 0 0 1.3410 -2.2134 -0.0384 C 0 0 0 0 0 0 2.1387 5.9451 1.9994 H 0 0 0 0 0 0 3.8871 5.8419 1.8212 H 0 0 0 0 0 0 3.0344 7.3014 1.3223 H 0 0 0 0 0 0 3.6021 5.9480 -0.7082 H 0 0 0 0 0 0 1.8801 6.0436 -0.4987 H 0 0 0 0 0 0 0.5331 4.1108 -0.0583 H 0 0 0 0 0 0 4.6276 1.2918 -0.0168 H 0 0 0 0 0 0 5.0756 4.8078 0.0691 H 0 0 0 0 0 0 -0.9290 -1.6856 1.9176 H 0 0 0 0 0 0 -3.0826 -2.9253 1.9752 H 0 0 0 0 0 0 -4.1417 -1.3041 -1.8656 H 0 0 0 0 0 0 -1.9930 -0.0575 -1.9453 H 0 0 0 0 0 0 0.6389 -2.6896 -0.7235 H 0 0 0 0 0 0 2.3489 -2.4869 -0.3519 H 0 0 0 0 0 0 1.1790 -2.6142 0.9620 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 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 29 1 0 0 0 8 9 1 0 0 0 9 30 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 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 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00314940 > 18.3471 > 5.10635e-05 > 1 > ZINC00314940-657 $$$$ ZINC00315507 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.1298 1.7284 -1.0886 C 0 0 0 0 0 0 7.5676 0.5697 -1.8999 C 0 0 0 0 0 0 6.6961 -0.3620 -1.4374 C 0 0 0 0 0 0 6.1719 -1.4918 -2.3232 C 0 0 0 0 0 0 6.3694 -1.2751 -3.8401 C 0 0 0 0 0 0 7.7960 -0.7528 -4.0822 C 0 0 0 0 0 0 8.0844 0.5567 -3.3327 C 0 0 0 0 0 0 6.1896 -2.6175 -4.5727 C 0 0 0 0 0 0 5.3197 -0.2831 -4.3852 C 0 0 0 0 0 0 6.1716 -0.4249 -0.0056 C 0 0 0 0 0 0 6.9421 -1.3999 0.8749 C 0 0 0 0 0 0 8.1190 -0.9621 1.5193 C 0 0 0 0 0 0 8.8483 -1.8430 2.3408 C 0 0 0 0 0 0 10.0703 -1.4407 3.0261 C 0 0 0 0 0 0 10.7402 -2.3091 3.8027 C 0 0 0 0 0 0 10.2699 -3.7016 3.9950 C 0 0 0 0 0 0 10.8769 -4.5003 4.7034 O 0 0 0 0 0 0 9.1156 -4.0467 3.3348 O 0 0 0 0 0 0 8.4131 -3.1702 2.5321 C 0 0 0 0 0 0 7.2396 -3.6087 1.8888 C 0 0 0 0 0 0 6.5073 -2.7342 1.0623 C 0 0 0 0 0 0 5.3831 -3.2033 0.4485 O 0 0 0 0 0 0 9.2183 1.6698 -1.0691 H 0 0 0 0 0 0 7.8556 2.6732 -1.5584 H 0 0 0 0 0 0 7.7946 1.7696 -0.0567 H 0 0 0 0 0 0 6.6884 -2.4001 -2.0082 H 0 0 0 0 0 0 5.1131 -1.6567 -2.1225 H 0 0 0 0 0 0 8.5124 -1.5062 -3.7499 H 0 0 0 0 0 0 7.9819 -0.6136 -5.1482 H 0 0 0 0 0 0 9.1609 0.7316 -3.3313 H 0 0 0 0 0 0 7.6381 1.3985 -3.8630 H 0 0 0 0 0 0 5.1962 -3.0348 -4.4040 H 0 0 0 0 0 0 6.3180 -2.5038 -5.6498 H 0 0 0 0 0 0 6.9152 -3.3591 -4.2360 H 0 0 0 0 0 0 5.3458 0.6733 -3.8631 H 0 0 0 0 0 0 5.4787 -0.0807 -5.4450 H 0 0 0 0 0 0 4.3083 -0.6764 -4.2779 H 0 0 0 0 0 0 5.1126 -0.6809 -0.0197 H 0 0 0 0 0 0 6.1826 0.5542 0.4672 H 0 0 0 0 0 0 8.4661 0.0507 1.3826 H 0 0 0 0 0 0 10.4252 -0.4294 2.8952 H 0 0 0 0 0 0 11.6456 -2.0132 4.3109 H 0 0 0 0 0 0 6.9015 -4.6251 2.0281 H 0 0 0 0 0 0 5.0071 -2.5886 -0.1609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 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 8 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 M END > ZINC00315507 > 9.88746 > 6.51186e-05 > 1 > ZINC00315507-658 $$$$ ZINC00316745 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.9070 2.6818 -10.5020 C 0 0 0 0 0 0 -3.3020 2.6063 -10.3275 C 0 0 0 0 0 0 -3.8364 2.2680 -9.0697 C 0 0 0 0 0 0 -2.9674 2.0073 -7.9941 C 0 0 0 0 0 0 -1.5505 2.0772 -8.1456 C 0 0 0 0 0 0 -1.0455 2.4188 -9.4184 C 0 0 0 0 0 0 -0.8017 1.7970 -7.0045 N 0 0 0 0 0 0 -1.6257 1.5150 -5.9897 C 0 0 0 0 0 0 -3.3648 1.5681 -6.3358 S 0 0 0 0 0 0 -1.0189 1.2083 -4.7519 N 0 0 0 0 0 0 -1.6072 0.8950 -3.5872 C 0 0 0 0 0 0 -2.8210 0.8076 -3.4196 O 0 0 0 0 0 0 -0.6663 0.6271 -2.4076 C 0 0 0 0 0 0 -0.9716 1.4887 -1.1608 C 0 0 0 0 0 0 -0.1527 1.0040 0.0544 C 0 0 0 0 0 0 -0.4513 1.8354 1.3122 C 0 0 0 0 0 0 -0.2038 3.3304 1.0624 C 0 0 0 0 0 0 -1.0190 3.8277 -0.1404 C 0 0 0 0 0 0 -0.7229 2.9966 -1.3992 C 0 0 0 0 0 0 -1.4966 2.9416 -11.4679 H 0 0 0 0 0 0 -3.9624 2.8086 -11.1607 H 0 0 0 0 0 0 -4.9050 2.2067 -8.9224 H 0 0 0 0 0 0 0.0235 2.4765 -9.5516 H 0 0 0 0 0 0 -0.0136 1.2430 -4.7563 H 0 0 0 0 0 0 0.3729 0.7628 -2.7088 H 0 0 0 0 0 0 -0.7748 -0.4281 -2.1544 H 0 0 0 0 0 0 -2.0282 1.3596 -0.9158 H 0 0 0 0 0 0 -0.3710 -0.0454 0.2571 H 0 0 0 0 0 0 0.9133 1.0582 -0.1710 H 0 0 0 0 0 0 -1.4882 1.6813 1.6147 H 0 0 0 0 0 0 0.1658 1.4898 2.1424 H 0 0 0 0 0 0 0.8584 3.5027 0.8834 H 0 0 0 0 0 0 -0.4641 3.9051 1.9521 H 0 0 0 0 0 0 -0.8004 4.8795 -0.3289 H 0 0 0 0 0 0 -2.0839 3.7722 0.0905 H 0 0 0 0 0 0 0.3114 3.1587 -1.7055 H 0 0 0 0 0 0 -1.3470 3.3624 -2.2157 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 9 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 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 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00316745 > -1.86754 > 0.000111822 > 1 > ZINC00316745-659 $$$$ ZINC00317099 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6481 1.1417 -0.4592 C 0 0 0 0 0 0 -1.2869 1.8064 -0.3064 C 0 0 0 0 0 0 -0.1432 1.0141 -0.5286 C 0 0 0 0 0 0 1.1222 1.6140 -0.4516 C 0 0 0 0 0 0 1.2930 2.9192 -0.1909 N 0 0 0 0 0 0 0.2109 3.6962 0.0239 C 0 0 0 0 0 0 -1.1212 3.1847 0.0201 C 0 0 0 0 0 0 -2.3023 4.0861 0.3000 C 0 0 0 0 0 0 -2.3864 5.2101 -0.1844 O 0 0 0 0 0 0 -3.2066 3.6515 1.1706 N 0 0 0 0 0 0 0.4607 5.0049 0.2418 N 0 0 0 0 0 0 1.5493 5.7999 0.2267 C 0 0 0 0 0 0 1.4553 7.0745 -0.3716 C 0 0 0 0 0 0 2.5693 7.9370 -0.3888 C 0 0 0 0 0 0 3.7836 7.5316 0.1982 C 0 0 0 0 0 0 3.8820 6.2650 0.8042 C 0 0 0 0 0 0 2.7680 5.4047 0.8225 C 0 0 0 0 0 0 5.6222 5.6884 1.6522 Br 0 0 0 0 0 0 2.3827 0.8128 -0.6883 C 0 0 0 0 0 0 -3.0753 0.9077 0.5153 H 0 0 0 0 0 0 -3.3408 1.7821 -1.0060 H 0 0 0 0 0 0 -2.5665 0.2092 -1.0184 H 0 0 0 0 0 0 -0.2293 -0.0354 -0.7699 H 0 0 0 0 0 0 -3.0716 2.7720 1.6397 H 0 0 0 0 0 0 -3.9737 4.2635 1.3994 H 0 0 0 0 0 0 -0.4085 5.5184 0.1392 H 0 0 0 0 0 0 0.5304 7.3965 -0.8292 H 0 0 0 0 0 0 2.4919 8.9086 -0.8541 H 0 0 0 0 0 0 4.6412 8.1881 0.1868 H 0 0 0 0 0 0 2.8557 4.4361 1.2919 H 0 0 0 0 0 0 2.6112 0.7838 -1.7534 H 0 0 0 0 0 0 3.2298 1.2612 -0.1681 H 0 0 0 0 0 0 2.2658 -0.2090 -0.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00317099 > -29.3842 > 8.08391e-05 > 1 > ZINC00317099-660 $$$$ ZINC00317852 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1311 -0.7706 0.0959 C 0 0 0 0 0 0 -0.0976 -0.0804 0.0647 C 0 0 0 0 0 0 -0.1165 1.3273 0.0087 C 0 0 0 0 0 0 1.1021 2.0352 -0.0151 C 0 0 0 0 0 0 2.3281 1.3576 0.0158 C 0 0 0 0 0 0 2.3448 -0.0535 0.0712 C 0 0 0 0 0 0 3.5906 2.1692 -0.0139 C 0 0 0 0 0 0 4.6758 1.5801 -0.0138 O 0 0 0 0 0 0 3.4600 3.5329 -0.0421 N 0 0 0 0 0 0 2.2477 4.2068 -0.0926 C 0 0 0 0 0 0 1.9968 5.8552 -0.1828 S 0 0 0 0 0 0 1.1284 3.4384 -0.0721 N 0 0 0 0 0 0 0.2489 3.9334 -0.1060 H 0 0 0 0 0 0 4.7310 4.3073 -0.0360 C 0 0 0 0 0 0 5.2587 4.5710 -1.4628 C 0 0 0 0 0 0 6.5485 5.3710 -1.4658 C 0 0 0 0 0 0 7.7406 4.7977 -1.7192 C 0 0 0 0 0 0 9.0564 5.5540 -1.7719 C 0 0 0 0 0 0 8.8528 7.0754 -1.8679 C 0 0 0 0 0 0 7.7582 7.5482 -0.9032 C 0 0 0 0 0 0 6.4112 6.8665 -1.2043 C 0 0 0 0 0 0 1.1438 -1.8508 0.1384 H 0 0 0 0 0 0 -1.0264 -0.6327 0.0834 H 0 0 0 0 0 0 -1.0628 1.8488 -0.0153 H 0 0 0 0 0 0 3.2863 -0.5853 0.0947 H 0 0 0 0 0 0 4.6330 5.2400 0.5182 H 0 0 0 0 0 0 5.5058 3.7878 0.5318 H 0 0 0 0 0 0 5.4291 3.6204 -1.9705 H 0 0 0 0 0 0 4.5206 5.1076 -2.0604 H 0 0 0 0 0 0 7.7979 3.7317 -1.8877 H 0 0 0 0 0 0 9.6241 5.3044 -0.8748 H 0 0 0 0 0 0 9.6395 5.2032 -2.6239 H 0 0 0 0 0 0 9.7913 7.5919 -1.6629 H 0 0 0 0 0 0 8.5707 7.3424 -2.8875 H 0 0 0 0 0 0 8.0595 7.3192 0.1200 H 0 0 0 0 0 0 7.6463 8.6317 -0.9556 H 0 0 0 0 0 0 5.9544 7.3184 -2.0854 H 0 0 0 0 0 0 5.7252 7.0438 -0.3761 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 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 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 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00317852 > 16.662 > 5.85945e-05 > 1 > ZINC00317852-661 $$$$ ZINC00318172 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6967 0.0809 1.5380 C 0 0 0 0 0 0 3.5855 0.3178 0.0208 C 0 0 0 0 0 0 3.9573 -0.9672 -0.7416 C 0 0 0 0 0 0 4.5943 1.4172 -0.3693 C 0 0 0 0 0 0 2.1701 0.7267 -0.3289 C 0 0 0 0 0 0 1.7460 1.8969 -0.9159 C 0 0 0 0 0 0 0.0177 1.9476 -1.1355 S 0 0 0 0 0 0 -0.0711 0.3477 -0.4064 C 0 0 0 0 0 0 1.1124 -0.1481 -0.0477 N 0 0 0 0 0 0 -1.2172 -0.4373 -0.1793 N 0 0 0 0 0 0 -2.4929 -0.1434 -0.4689 C 0 0 0 0 0 0 -2.8818 0.9466 -0.8923 O 0 0 0 0 0 0 -3.4876 -1.2262 -0.1319 C 0 0 0 0 0 0 -3.1206 -2.5886 -0.2687 C 0 0 0 0 0 0 -4.0302 -3.6170 0.0443 C 0 0 0 0 0 0 -5.3247 -3.2975 0.4905 C 0 0 0 0 0 0 -5.7117 -1.9507 0.6097 C 0 0 0 0 0 0 -4.8100 -0.9164 0.2922 C 0 0 0 0 0 0 -5.2568 0.3701 0.4064 O 0 0 0 0 0 0 3.0299 -0.7174 1.8659 H 0 0 0 0 0 0 4.7092 -0.2011 1.8274 H 0 0 0 0 0 0 3.4285 0.9776 2.0977 H 0 0 0 0 0 0 3.8763 -0.8234 -1.8196 H 0 0 0 0 0 0 4.9781 -1.2820 -0.5240 H 0 0 0 0 0 0 3.2976 -1.7934 -0.4739 H 0 0 0 0 0 0 4.3875 2.3523 0.1524 H 0 0 0 0 0 0 5.6150 1.1265 -0.1189 H 0 0 0 0 0 0 4.5698 1.6201 -1.4406 H 0 0 0 0 0 0 2.3425 2.7375 -1.2343 H 0 0 0 0 0 0 -1.0464 -1.3324 0.2450 H 0 0 0 0 0 0 -2.1391 -2.8639 -0.6262 H 0 0 0 0 0 0 -3.7375 -4.6521 -0.0620 H 0 0 0 0 0 0 -6.0264 -4.0828 0.7315 H 0 0 0 0 0 0 -6.7114 -1.7063 0.9393 H 0 0 0 0 0 0 -4.6584 0.9844 -0.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC00318172 > -17.7327 > 0.000105772 > 1 > ZINC00318172-662 $$$$ ZINC00320812 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.4247 4.3828 0.9560 C 0 0 0 0 0 0 6.0407 3.8185 1.2814 C 0 0 0 0 0 0 5.3449 3.6107 0.0613 O 0 0 0 0 0 0 4.0629 3.1079 0.1184 C 0 0 0 0 0 0 3.3970 2.9208 -1.1092 C 0 0 0 0 0 0 2.0850 2.4112 -1.1494 C 0 0 0 0 0 0 1.4186 2.0819 0.0472 C 0 0 0 0 0 0 2.0758 2.2619 1.2804 C 0 0 0 0 0 0 3.3882 2.7716 1.3187 C 0 0 0 0 0 0 0.0074 1.5239 0.0105 C 0 0 0 0 0 0 -0.0317 0.0051 -0.0753 C 0 0 0 0 0 0 -0.0360 -0.6736 -1.2485 C 0 0 0 0 0 0 -0.0665 -2.0629 -1.3449 N 0 0 0 0 0 0 -0.0927 -2.7520 -0.2466 C 0 0 0 0 0 0 -0.1001 -2.1185 0.9955 N 0 0 0 0 0 0 -0.0774 -0.7809 1.1663 C 0 0 0 0 0 0 -0.1004 -0.3088 2.3020 O 0 0 0 0 0 0 -0.1287 -4.5521 -0.0322 S 0 0 0 0 0 0 -0.1045 -5.0999 -1.7601 C 0 0 0 0 0 0 -0.0062 -0.1129 -2.4628 O 0 0 0 0 0 0 7.9895 3.6914 0.3305 H 0 0 0 0 0 0 7.3430 5.3288 0.4204 H 0 0 0 0 0 0 7.9986 4.5596 1.8655 H 0 0 0 0 0 0 5.4974 4.5217 1.9147 H 0 0 0 0 0 0 6.1463 2.8781 1.8245 H 0 0 0 0 0 0 3.9018 3.1707 -2.0306 H 0 0 0 0 0 0 1.5942 2.2689 -2.1014 H 0 0 0 0 0 0 1.5747 2.0025 2.2027 H 0 0 0 0 0 0 3.8545 2.8927 2.2838 H 0 0 0 0 0 0 -0.5178 1.9441 -0.8477 H 0 0 0 0 0 0 -0.5463 1.8637 0.8869 H 0 0 0 0 0 0 -0.1248 -2.6777 1.8319 H 0 0 0 0 0 0 0.7965 -4.7430 -2.2595 H 0 0 0 0 0 0 -0.1219 -6.1882 -1.8117 H 0 0 0 0 0 0 -0.9728 -4.7131 -2.2941 H 0 0 0 0 0 0 0.0154 -0.8200 -3.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00320812 > -19.7319 > 0.000168114 > 1 > ZINC00320812-663 $$$$ ZINC00323862 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5951 2.8239 -3.4374 C 0 0 0 0 0 0 0.6222 3.7261 -2.3559 C 0 0 0 0 0 0 -0.4982 4.5361 -2.0656 C 0 0 0 0 0 0 -1.6393 4.4441 -2.8973 C 0 0 0 0 0 0 -1.6692 3.5404 -3.9772 C 0 0 0 0 0 0 -0.5526 2.7289 -4.2459 C 0 0 0 0 0 0 -2.7737 3.4457 -4.7708 O 0 0 0 0 0 0 -0.4244 5.4810 -0.9207 C 0 0 0 0 0 0 -1.3278 5.8404 -0.0940 N 0 0 0 0 0 0 -2.5658 5.2408 -0.0498 C 0 0 0 0 0 0 -3.8110 5.8086 -0.2082 C 0 0 0 0 0 0 -4.8930 4.8737 -0.0785 C 0 0 0 0 0 0 -4.4481 3.6069 0.2025 C 0 0 0 0 0 0 -2.7158 3.5371 0.3345 S 0 0 0 0 0 0 -5.3091 2.4031 0.4001 C 0 0 0 0 0 0 -6.7778 2.7897 0.6452 C 0 0 0 0 0 0 -7.2347 3.9060 -0.3137 C 0 0 0 0 0 0 -6.3689 5.1782 -0.1911 C 0 0 0 0 0 0 -4.0959 7.1779 -0.4904 C 0 0 0 0 0 0 -4.3546 8.2793 -0.7381 N 0 0 0 0 0 0 1.4535 2.2026 -3.6476 H 0 0 0 0 0 0 1.5094 3.7859 -1.7411 H 0 0 0 0 0 0 -2.4931 5.0755 -2.7042 H 0 0 0 0 0 0 -0.5759 2.0364 -5.0752 H 0 0 0 0 0 0 -3.4818 4.0155 -4.5132 H 0 0 0 0 0 0 0.5660 5.9247 -0.7883 H 0 0 0 0 0 0 -4.9362 1.8028 1.2308 H 0 0 0 0 0 0 -5.2419 1.7743 -0.4885 H 0 0 0 0 0 0 -6.8859 3.1474 1.6702 H 0 0 0 0 0 0 -7.4189 1.9120 0.5563 H 0 0 0 0 0 0 -8.2849 4.1503 -0.1505 H 0 0 0 0 0 0 -7.1647 3.5287 -1.3349 H 0 0 0 0 0 0 -6.6843 5.7342 0.6927 H 0 0 0 0 0 0 -6.5703 5.8295 -1.0426 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 M END > ZINC00323862 > 30.9409 > 0.000124041 > 1 > ZINC00323862-664 $$$$ ZINC00330816 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.2035 -2.2630 0.8717 C 0 0 0 0 0 0 3.8768 -0.8324 0.4809 C 0 0 0 0 0 0 2.5499 -0.3694 0.6110 C 0 0 0 0 0 0 2.2170 0.9581 0.2547 C 0 0 0 0 0 0 3.2196 1.8160 -0.2373 C 0 0 0 0 0 0 4.5446 1.3584 -0.3687 C 0 0 0 0 0 0 4.8804 0.0360 -0.0108 C 0 0 0 0 0 0 6.3158 -0.4365 -0.1609 C 0 0 0 0 0 0 2.8940 3.0985 -0.5861 O 0 0 0 0 0 0 0.9207 1.5234 0.3400 N 0 0 0 0 0 0 -0.2240 1.0207 0.8263 C 0 0 0 0 0 0 -0.3545 -0.0984 1.3172 O 0 0 0 0 0 0 -1.3855 1.9672 0.7438 C 0 0 0 0 0 0 -1.2461 3.2810 1.2515 C 0 0 0 0 0 0 -2.3251 4.1852 1.2116 C 0 0 0 0 0 0 -3.5570 3.7825 0.6652 C 0 0 0 0 0 0 -3.7055 2.4776 0.1590 C 0 0 0 0 0 0 -2.6303 1.5672 0.1944 C 0 0 0 0 0 0 -2.9219 -0.2687 -0.6075 Br 0 0 0 0 0 0 4.5956 -2.8133 0.0163 H 0 0 0 0 0 0 4.9466 -2.2819 1.6690 H 0 0 0 0 0 0 3.3187 -2.7908 1.2293 H 0 0 0 0 0 0 1.7995 -1.0499 0.9827 H 0 0 0 0 0 0 5.3107 2.0195 -0.7451 H 0 0 0 0 0 0 6.3695 -1.2807 -0.8488 H 0 0 0 0 0 0 6.9592 0.3526 -0.5504 H 0 0 0 0 0 0 6.7175 -0.7491 0.8032 H 0 0 0 0 0 0 3.6337 3.5828 -0.9200 H 0 0 0 0 0 0 0.8832 2.4646 -0.0233 H 0 0 0 0 0 0 -0.3102 3.5964 1.6913 H 0 0 0 0 0 0 -2.2095 5.1848 1.6067 H 0 0 0 0 0 0 -4.3884 4.4719 0.6342 H 0 0 0 0 0 0 -4.6489 2.1673 -0.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 M END > ZINC00330816 > -2.2798 > 0.000109254 > 1 > ZINC00330816-665 $$$$ ZINC00330819 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.0181 1.9335 -0.0203 C 0 0 0 0 0 0 2.6113 1.3627 -0.0579 C 0 0 0 0 0 0 1.5112 2.2453 -0.1087 C 0 0 0 0 0 0 0.1905 1.7410 -0.1453 C 0 0 0 0 0 0 -0.0209 0.3487 -0.1289 C 0 0 0 0 0 0 1.0736 -0.5354 -0.0785 C 0 0 0 0 0 0 2.3920 -0.0355 -0.0429 C 0 0 0 0 0 0 3.5576 -1.0076 0.0113 C 0 0 0 0 0 0 -1.3003 -0.1361 -0.1603 O 0 0 0 0 0 0 -0.9831 2.5325 -0.1980 N 0 0 0 0 0 0 -1.1451 3.8632 -0.1894 C 0 0 0 0 0 0 -0.2348 4.6885 -0.2379 O 0 0 0 0 0 0 -2.5785 4.3171 -0.2138 C 0 0 0 0 0 0 -3.5895 3.5915 0.4622 C 0 0 0 0 0 0 -4.9247 4.0429 0.4410 C 0 0 0 0 0 0 -5.2600 5.2250 -0.2451 C 0 0 0 0 0 0 -4.2596 5.9607 -0.9065 C 0 0 0 0 0 0 -2.9241 5.5111 -0.8861 C 0 0 0 0 0 0 -7.1737 5.8673 -0.2733 Br 0 0 0 0 0 0 4.5924 1.5931 -0.8820 H 0 0 0 0 0 0 4.0070 3.0238 -0.0379 H 0 0 0 0 0 0 4.5338 1.6210 0.8878 H 0 0 0 0 0 0 1.7010 3.3074 -0.1198 H 0 0 0 0 0 0 0.9075 -1.6022 -0.0660 H 0 0 0 0 0 0 4.2062 -0.8743 -0.8548 H 0 0 0 0 0 0 4.1473 -0.8464 0.9140 H 0 0 0 0 0 0 3.2165 -2.0430 0.0162 H 0 0 0 0 0 0 -1.3309 -1.0807 -0.1665 H 0 0 0 0 0 0 -1.8246 1.9764 -0.2282 H 0 0 0 0 0 0 -3.3509 2.6917 1.0112 H 0 0 0 0 0 0 -5.6952 3.4881 0.9558 H 0 0 0 0 0 0 -4.5181 6.8718 -1.4257 H 0 0 0 0 0 0 -2.1582 6.0851 -1.3898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00330819 > -8.95476 > 7.19833e-05 > 1 > ZINC00330819-666 $$$$ ZINC00330864 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5424 6.8004 1.5838 C 0 0 0 0 0 0 0.4643 5.7961 0.4475 C 0 0 0 0 0 0 0.0142 4.4857 0.7165 C 0 0 0 0 0 0 -0.0686 3.5300 -0.3223 C 0 0 0 0 0 0 0.3020 3.8949 -1.6314 C 0 0 0 0 0 0 0.7516 5.2009 -1.9043 C 0 0 0 0 0 0 0.8352 6.1564 -0.8701 C 0 0 0 0 0 0 1.3228 7.5591 -1.1875 C 0 0 0 0 0 0 0.2212 2.9685 -2.6354 O 0 0 0 0 0 0 -0.5051 2.1915 -0.1643 N 0 0 0 0 0 0 -0.9245 1.5172 0.9191 C 0 0 0 0 0 0 -1.0039 1.9962 2.0480 O 0 0 0 0 0 0 -1.3293 0.0479 0.7186 C 0 0 0 0 0 0 -1.1896 -0.4364 -0.7218 C 0 0 0 0 0 0 -2.2703 -0.3099 -1.6218 C 0 0 0 0 0 0 -2.1330 -0.7382 -2.9566 C 0 0 0 0 0 0 -0.9185 -1.2974 -3.3971 C 0 0 0 0 0 0 0.1589 -1.4319 -2.5011 C 0 0 0 0 0 0 0.0245 -1.0044 -1.1657 C 0 0 0 0 0 0 -0.7501 -1.8154 -5.0334 Cl 0 0 0 0 0 0 -0.0997 7.6577 1.3815 H 0 0 0 0 0 0 0.2213 6.3598 2.5282 H 0 0 0 0 0 0 1.5656 7.1537 1.7125 H 0 0 0 0 0 0 -0.2638 4.2310 1.7273 H 0 0 0 0 0 0 1.0346 5.4762 -2.9092 H 0 0 0 0 0 0 0.5555 8.2941 -0.9435 H 0 0 0 0 0 0 2.2198 7.7904 -0.6127 H 0 0 0 0 0 0 1.5662 7.6692 -2.2445 H 0 0 0 0 0 0 0.4911 3.3092 -3.4742 H 0 0 0 0 0 0 -0.4902 1.6705 -1.0323 H 0 0 0 0 0 0 -0.7188 -0.5724 1.3755 H 0 0 0 0 0 0 -2.3611 -0.0754 1.0491 H 0 0 0 0 0 0 -3.2057 0.1230 -1.2958 H 0 0 0 0 0 0 -2.9584 -0.6366 -3.6458 H 0 0 0 0 0 0 1.0896 -1.8618 -2.8413 H 0 0 0 0 0 0 0.8602 -1.1076 -0.4877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00330864 > -8.59803 > 0.000114291 > 1 > ZINC00330864-667 $$$$ ZINC00331447 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3164 2.5650 0.0121 C 0 0 0 0 0 0 2.3260 1.4122 0.1975 C 0 0 0 0 0 0 1.0072 1.9063 0.0513 O 0 0 0 0 0 0 -0.0429 1.0625 0.1830 C 0 0 0 0 0 0 0.0927 -0.1413 0.4207 O 0 0 0 0 0 0 -1.3663 1.7496 0.0061 C 0 0 0 0 0 0 -2.5719 1.0383 -0.2737 C 0 0 0 0 0 0 -3.7532 1.7301 -0.3860 N 0 3 0 0 0 0 -3.7433 3.0863 -0.2441 C 0 0 0 0 0 0 -2.5369 3.7644 0.0255 C 0 0 0 0 0 0 -1.3710 3.0973 0.1510 N 0 0 0 0 0 0 -2.4727 5.2335 0.1944 C 0 0 0 0 0 0 -3.5844 5.9631 0.6788 C 0 0 0 0 0 0 -3.5285 7.3625 0.8284 C 0 0 0 0 0 0 -2.3536 8.0631 0.4954 C 0 0 0 0 0 0 -1.2382 7.3539 0.0110 C 0 0 0 0 0 0 -1.3005 5.9547 -0.1358 C 0 0 0 0 0 0 -2.2914 9.5683 0.6527 C 0 0 0 0 0 0 -4.8658 1.1112 -0.6110 O 0 5 0 0 0 0 -2.6811 -0.2887 -0.4553 N 0 0 0 0 0 0 3.2169 3.0115 -0.9775 H 0 0 0 0 0 0 3.1485 3.3477 0.7523 H 0 0 0 0 0 0 4.3433 2.2160 0.1206 H 0 0 0 0 0 0 2.4476 0.9667 1.1860 H 0 0 0 0 0 0 2.5136 0.6314 -0.5411 H 0 0 0 0 0 0 -4.7088 3.5546 -0.3590 H 0 0 0 0 0 0 -4.4958 5.4537 0.9540 H 0 0 0 0 0 0 -4.3918 7.8945 1.2022 H 0 0 0 0 0 0 -0.3297 7.8770 -0.2508 H 0 0 0 0 0 0 -0.4337 5.4289 -0.5102 H 0 0 0 0 0 0 -2.6170 10.0563 -0.2662 H 0 0 0 0 0 0 -2.9357 9.9024 1.4665 H 0 0 0 0 0 0 -1.2750 9.8952 0.8740 H 0 0 0 0 0 0 -2.0023 -0.9151 -0.0462 H 0 0 0 0 0 0 -3.6504 -0.5904 -0.4858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 8 1 19 -1 M END > ZINC00331447 > 35.2601 > 8.09322e-05 > 1 > ZINC00331447-668 $$$$ ZINC00331504 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0276 8.1851 4.9260 C 0 0 0 0 0 0 5.1206 6.9595 4.2030 C 0 0 0 0 0 0 3.9402 6.5912 3.6081 C 0 0 0 0 0 0 2.6823 7.7622 3.9335 S 0 0 0 0 0 0 3.7754 8.7379 4.8738 C 0 0 0 0 0 0 3.7396 5.4083 2.8196 C 0 0 0 0 0 0 2.6598 4.9065 2.1753 C 0 0 0 0 0 0 1.3839 5.5475 2.1719 C 0 0 0 0 0 0 0.3179 5.9998 2.1179 N 0 0 0 0 0 0 2.7790 3.6456 1.4385 C 0 0 0 0 0 0 3.8146 2.9837 1.3587 O 0 0 0 0 0 0 1.6490 3.2396 0.8292 N 0 0 0 0 0 0 1.5050 2.0165 0.0430 C 0 0 0 0 0 0 0.0573 1.4974 0.1650 C 0 0 0 0 0 0 -0.0483 -0.0317 0.0198 C 0 0 0 0 0 0 0.1516 -0.5718 -1.4037 C 0 0 0 0 0 0 1.4889 -0.1845 -2.0564 C 0 0 0 0 0 0 1.5280 1.2897 -2.4877 C 0 0 0 0 0 0 1.9678 2.2923 -1.4058 C 0 0 0 0 0 0 5.8714 8.6103 5.4507 H 0 0 0 0 0 0 6.0423 6.3980 4.1466 H 0 0 0 0 0 0 3.4244 9.6544 5.3265 H 0 0 0 0 0 0 4.6458 4.8226 2.7422 H 0 0 0 0 0 0 0.8196 3.8106 0.9129 H 0 0 0 0 0 0 2.1632 1.2594 0.4759 H 0 0 0 0 0 0 -0.6015 2.0021 -0.5430 H 0 0 0 0 0 0 -0.3272 1.7436 1.1562 H 0 0 0 0 0 0 0.6590 -0.5138 0.6962 H 0 0 0 0 0 0 -1.0354 -0.3442 0.3632 H 0 0 0 0 0 0 0.0866 -1.6601 -1.3653 H 0 0 0 0 0 0 -0.6765 -0.2537 -2.0387 H 0 0 0 0 0 0 2.3336 -0.4310 -1.4114 H 0 0 0 0 0 0 1.6101 -0.7992 -2.9495 H 0 0 0 0 0 0 2.2092 1.3926 -3.3334 H 0 0 0 0 0 0 0.5503 1.5790 -2.8752 H 0 0 0 0 0 0 3.0582 2.3419 -1.4027 H 0 0 0 0 0 0 1.6358 3.2827 -1.7208 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 3 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00331504 > 16.0049 > 5.76422e-05 > 1 > ZINC00331504-669 $$$$ ZINC00331931 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8241 4.6373 2.5134 C 0 0 0 0 0 0 1.3733 4.4213 1.1065 C 0 0 0 0 0 0 2.1104 4.2703 -0.0381 C 0 0 0 0 0 0 1.2031 4.0716 -1.1376 C 0 0 0 0 0 0 1.3280 3.8278 -2.5267 C 0 0 0 0 0 0 0.1904 3.6789 -3.3472 C 0 0 0 0 0 0 -1.1015 3.7660 -2.7935 C 0 0 0 0 0 0 -1.2577 3.9965 -1.4140 C 0 0 0 0 0 0 -0.1176 4.1426 -0.6037 C 0 0 0 0 0 0 0.0338 4.3546 0.7551 N 0 0 0 0 0 0 -0.7207 4.4540 1.4161 H 0 0 0 0 0 0 3.5817 4.2686 -0.0949 C 0 0 0 0 0 0 4.4133 5.0058 -0.8783 C 0 0 0 0 0 0 3.9735 6.1080 -1.7361 C 0 0 0 0 0 0 2.8685 6.6379 -1.5992 O 0 0 0 0 0 0 4.8303 6.5136 -2.7156 N 0 0 0 0 0 0 6.1301 6.0654 -2.8571 C 0 0 0 0 0 0 7.0701 6.4191 -4.2215 S 0 0 0 0 0 0 6.6226 5.3270 -1.7983 N 0 0 0 0 0 0 5.8502 4.7484 -0.8379 C 0 0 0 0 0 0 6.3417 4.0029 0.0164 O 0 0 0 0 0 0 8.0887 5.0746 -1.7043 C 0 0 0 0 0 0 4.3035 7.5139 -3.6892 C 0 0 0 0 0 0 2.3126 3.7439 2.9030 H 0 0 0 0 0 0 2.5386 5.4594 2.5662 H 0 0 0 0 0 0 0.9887 4.8792 3.1705 H 0 0 0 0 0 0 2.3105 3.7578 -2.9635 H 0 0 0 0 0 0 0.3088 3.4990 -4.4067 H 0 0 0 0 0 0 -1.9704 3.6531 -3.4269 H 0 0 0 0 0 0 -2.2456 4.0584 -0.9846 H 0 0 0 0 0 0 4.0173 3.4965 0.5242 H 0 0 0 0 0 0 8.3919 4.3105 -2.4220 H 0 0 0 0 0 0 8.6712 5.9772 -1.8966 H 0 0 0 0 0 0 8.4405 4.7434 -0.7261 H 0 0 0 0 0 0 4.9594 8.3840 -3.7523 H 0 0 0 0 0 0 4.2193 7.0745 -4.6846 H 0 0 0 0 0 0 3.3179 7.9271 -3.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00331931 > 14.8572 > 8.94429e-05 > 1 > ZINC00331931-670 $$$$ ZINC00335546 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.0783 -2.4659 -0.4036 C 0 0 0 0 0 0 -0.1952 -2.9683 -0.0919 C 0 0 0 0 0 0 -1.2637 -2.0881 0.1687 C 0 0 0 0 0 0 -1.0590 -0.6836 0.1037 C 0 0 0 0 0 0 0.2304 -0.1756 -0.2127 C 0 0 0 0 0 0 1.2927 -1.0786 -0.4582 C 0 0 0 0 0 0 0.4147 1.2362 -0.2221 N 0 0 0 0 0 0 1.3603 1.9804 -0.8204 C 0 0 0 0 0 0 2.3411 1.5426 -1.4175 O 0 0 0 0 0 0 1.1859 3.4626 -0.6420 C 0 0 0 0 0 0 -0.0972 4.0575 -0.6590 C 0 0 0 0 0 0 -0.2374 5.4520 -0.5070 C 0 0 0 0 0 0 0.8978 6.2802 -0.3456 C 0 0 0 0 0 0 2.1791 5.6823 -0.3464 C 0 0 0 0 0 0 2.3213 4.2885 -0.4989 C 0 0 0 0 0 0 0.7477 7.7416 -0.1857 N 0 3 0 0 0 0 1.7625 8.4182 -0.0539 O 0 0 0 0 0 0 -0.3867 8.2098 -0.1882 O 0 5 0 0 0 0 -2.2123 0.2807 0.3914 C 0 0 0 0 0 0 -3.6006 -0.3737 0.3956 C 0 0 0 0 0 0 -3.5866 -1.6979 1.1591 C 0 0 0 0 0 0 -2.6226 -2.6893 0.4995 C 0 0 0 0 0 0 1.8963 -3.1445 -0.5960 H 0 0 0 0 0 0 -0.3483 -4.0373 -0.0512 H 0 0 0 0 0 0 2.2909 -0.7328 -0.6802 H 0 0 0 0 0 0 -0.3037 1.7692 0.2356 H 0 0 0 0 0 0 -0.9831 3.4566 -0.8060 H 0 0 0 0 0 0 -1.2249 5.8912 -0.5230 H 0 0 0 0 0 0 3.0622 6.2953 -0.2340 H 0 0 0 0 0 0 3.3096 3.8483 -0.5066 H 0 0 0 0 0 0 -2.0267 0.7330 1.3664 H 0 0 0 0 0 0 -2.2147 1.0887 -0.3408 H 0 0 0 0 0 0 -4.3375 0.3098 0.8187 H 0 0 0 0 0 0 -3.9118 -0.5650 -0.6325 H 0 0 0 0 0 0 -3.2737 -1.5154 2.1881 H 0 0 0 0 0 0 -4.5881 -2.1264 1.2095 H 0 0 0 0 0 0 -2.4911 -3.5585 1.1454 H 0 0 0 0 0 0 -3.0567 -3.0570 -0.4313 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 22 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 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 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 2 0 0 0 16 18 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 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00335546 > 24.2312 > 7.01265e-05 > 1 > ZINC00335546-671 $$$$ ZINC00336226 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 10.6038 7.4608 -3.5116 C 0 0 0 0 0 0 9.8040 7.8397 -2.4175 C 0 0 0 0 0 0 8.7964 6.9743 -1.9477 C 0 0 0 0 0 0 8.5745 5.7201 -2.5639 C 0 0 0 0 0 0 9.3855 5.3524 -3.6619 C 0 0 0 0 0 0 10.3940 6.2160 -4.1337 C 0 0 0 0 0 0 7.5235 4.8088 -2.0819 C 0 0 0 0 0 0 7.1560 3.5301 -2.6040 C 0 0 0 0 0 0 6.1323 3.1347 -1.7949 C 0 0 0 0 0 0 5.9278 4.1093 -0.8494 N 0 0 0 0 0 0 5.2852 4.0714 -0.0717 H 0 0 0 0 0 0 6.7749 5.1422 -1.0261 N 0 0 0 0 0 0 5.3884 1.8627 -1.9238 C 0 0 0 0 0 0 5.8792 0.9069 -2.5232 O 0 0 0 0 0 0 4.1489 1.8572 -1.4087 N 0 0 0 0 0 0 3.3280 0.7780 -1.4064 N 0 0 0 0 0 0 2.1338 0.9115 -0.9487 C 0 0 0 0 0 0 1.5230 2.1731 -0.4071 C 0 0 0 0 0 0 0.0474 1.8131 -0.1935 C 0 0 0 0 0 0 0.0215 0.2875 -0.0266 C 0 0 0 0 0 0 1.1720 -0.2302 -0.8973 C 0 0 0 0 0 0 11.3771 8.1235 -3.8723 H 0 0 0 0 0 0 9.9617 8.7939 -1.9362 H 0 0 0 0 0 0 8.1897 7.2774 -1.1065 H 0 0 0 0 0 0 9.2405 4.4012 -4.1512 H 0 0 0 0 0 0 11.0069 5.9219 -4.9733 H 0 0 0 0 0 0 7.5673 2.9826 -3.4386 H 0 0 0 0 0 0 3.7617 2.7026 -1.0266 H 0 0 0 0 0 0 1.6348 3.0168 -1.0892 H 0 0 0 0 0 0 1.9884 2.4297 0.5453 H 0 0 0 0 0 0 -0.5266 2.0883 -1.0801 H 0 0 0 0 0 0 -0.3943 2.3355 0.6561 H 0 0 0 0 0 0 0.2115 0.0320 1.0172 H 0 0 0 0 0 0 -0.9397 -0.1496 -0.3004 H 0 0 0 0 0 0 1.6284 -1.1346 -0.4930 H 0 0 0 0 0 0 0.8168 -0.4525 -1.9043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00336226 > 34.1239 > 8.23139e-05 > 1 > ZINC00336226-672 $$$$ ZINC00336226 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 10.8155 7.3622 -3.2287 C 0 0 0 0 0 0 9.9184 7.7405 -2.2127 C 0 0 0 0 0 0 8.8103 6.9246 -1.9097 C 0 0 0 0 0 0 8.5839 5.7208 -2.6175 C 0 0 0 0 0 0 9.4948 5.3523 -3.6323 C 0 0 0 0 0 0 10.6032 6.1660 -3.9386 C 0 0 0 0 0 0 7.4381 4.8632 -2.3186 C 0 0 0 0 0 0 7.1943 3.5511 -2.6142 C 0 0 0 0 0 0 5.9039 3.2968 -2.0627 C 0 0 0 0 0 0 5.3823 4.3738 -1.4746 N 0 0 0 0 0 0 6.2060 6.2675 -1.3074 H 0 0 0 0 0 0 6.3289 5.3209 -1.6407 N 0 0 0 0 0 0 5.2682 1.9389 -2.1762 C 0 0 0 0 0 0 5.8252 0.9991 -2.7468 O 0 0 0 0 0 0 4.0626 1.8805 -1.5997 N 0 0 0 0 0 0 3.2633 0.7855 -1.5496 N 0 0 0 0 0 0 2.1249 0.8907 -0.9615 C 0 0 0 0 0 0 1.5692 2.1274 -0.3131 C 0 0 0 0 0 0 0.1295 1.7450 0.0524 C 0 0 0 0 0 0 0.1326 0.2143 0.1675 C 0 0 0 0 0 0 1.1818 -0.2615 -0.8440 C 0 0 0 0 0 0 11.6663 7.9866 -3.4618 H 0 0 0 0 0 0 10.0826 8.6559 -1.6627 H 0 0 0 0 0 0 8.1435 7.2294 -1.1179 H 0 0 0 0 0 0 9.3420 4.4382 -4.1875 H 0 0 0 0 0 0 11.2899 5.8707 -4.7189 H 0 0 0 0 0 0 7.8309 2.8548 -3.1401 H 0 0 0 0 0 0 3.7298 2.7308 -1.1674 H 0 0 0 0 0 0 1.6009 2.9943 -0.9745 H 0 0 0 0 0 0 2.1396 2.3590 0.5874 H 0 0 0 0 0 0 -0.5420 2.0450 -0.7540 H 0 0 0 0 0 0 -0.2158 2.2339 0.9641 H 0 0 0 0 0 0 0.4413 -0.0738 1.1739 H 0 0 0 0 0 0 -0.8501 -0.2235 -0.0114 H 0 0 0 0 0 0 1.6866 -1.1744 -0.5253 H 0 0 0 0 0 0 0.7181 -0.4519 -1.8125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00336226 > 42.2411 > 8.37112e-05 > 1 > ZINC00336226-673 $$$$ ZINC00336612 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.5066 -7.3875 -0.2611 C 0 0 0 0 0 0 5.1156 -6.6511 -1.5449 C 0 0 0 0 0 0 3.7381 -6.3266 -1.4919 O 0 0 0 0 0 0 3.1843 -5.6511 -2.5095 C 0 0 0 0 0 0 3.7710 -5.2785 -3.5272 O 0 0 0 0 0 0 1.7066 -5.3428 -2.2900 C 0 0 0 0 0 0 1.4161 -4.2687 -1.3580 N 0 0 0 0 0 0 1.8506 -2.9548 -1.3719 C 0 0 0 0 0 0 1.2675 -2.3419 -0.3005 C 0 0 0 0 0 0 0.4724 -3.3494 0.3190 C 0 0 0 0 0 0 0.5583 -4.4991 -0.3349 N 0 0 0 0 0 0 -0.3857 -3.2684 1.5475 C 0 0 0 0 0 0 1.4231 -0.9408 0.1302 C 0 0 0 0 0 0 0.2980 -0.1598 0.4767 C 0 0 0 0 0 0 0.4470 1.1786 0.8893 C 0 0 0 0 0 0 1.7288 1.7547 0.9612 C 0 0 0 0 0 0 2.8585 0.9889 0.6185 C 0 0 0 0 0 0 2.7036 -0.3487 0.2056 C 0 0 0 0 0 0 2.7045 -2.4787 -2.3564 N 0 0 0 0 0 0 4.9334 -8.3079 -0.1475 H 0 0 0 0 0 0 6.5643 -7.6500 -0.2709 H 0 0 0 0 0 0 5.3232 -6.7670 0.6164 H 0 0 0 0 0 0 5.3158 -7.2770 -2.4158 H 0 0 0 0 0 0 5.7071 -5.7404 -1.6511 H 0 0 0 0 0 0 1.2103 -6.2492 -1.9440 H 0 0 0 0 0 0 1.2583 -5.0826 -3.2482 H 0 0 0 0 0 0 -1.3926 -2.9359 1.2970 H 0 0 0 0 0 0 -0.4675 -4.2383 2.0386 H 0 0 0 0 0 0 0.0301 -2.5676 2.2712 H 0 0 0 0 0 0 -0.6928 -0.5857 0.4167 H 0 0 0 0 0 0 -0.4236 1.7636 1.1480 H 0 0 0 0 0 0 1.8451 2.7812 1.2776 H 0 0 0 0 0 0 3.8449 1.4257 0.6739 H 0 0 0 0 0 0 3.5789 -0.9297 -0.0477 H 0 0 0 0 0 0 2.9687 -1.5062 -2.4023 H 0 0 0 0 0 0 3.0865 -3.0570 -3.0944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00336612 > -6.26109 > 0.000112825 > 1 > ZINC00336612-674 $$$$ ZINC00337522 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.9098 -1.9316 -2.5781 C 0 0 0 0 0 0 3.4289 -1.0464 -1.4402 C 0 0 0 0 0 0 2.3513 -0.1260 -0.9009 C 0 0 0 0 0 0 1.5194 -0.5488 0.1549 C 0 0 0 0 0 0 0.5164 0.3059 0.6517 C 0 0 0 0 0 0 0.3391 1.5961 0.1107 C 0 0 0 0 0 0 1.1624 2.0068 -0.9631 C 0 0 0 0 0 0 2.1651 1.1531 -1.4620 C 0 0 0 0 0 0 -0.6519 2.3666 0.6108 N 0 0 0 0 0 0 -0.8017 3.7511 0.5716 C 0 0 0 0 0 0 0.2234 4.6313 0.5019 C 0 0 0 0 0 0 -0.0025 6.0865 0.4866 C 0 0 0 0 0 0 0.9190 6.8996 0.4992 O 0 0 0 0 0 0 -1.4424 6.5905 0.4273 C 0 0 0 0 0 0 -2.3930 5.6550 1.1921 C 0 0 2 0 0 0 -2.0888 5.6764 2.2401 H 0 0 0 0 0 0 -2.2537 4.1965 0.7081 C 0 0 0 0 0 0 -3.8060 6.1357 1.1262 C 0 0 0 0 0 0 -4.7054 6.5460 2.0708 C 0 0 0 0 0 0 -5.8968 6.8841 1.3708 C 0 0 0 0 0 0 -5.6357 6.6548 0.0499 C 0 0 0 0 0 0 -4.3650 6.1978 -0.1155 O 0 0 0 0 0 0 3.6967 -2.5857 -2.9536 H 0 0 0 0 0 0 2.0849 -2.5606 -2.2420 H 0 0 0 0 0 0 2.5508 -1.3284 -3.4125 H 0 0 0 0 0 0 4.2721 -0.4484 -1.7887 H 0 0 0 0 0 0 3.8112 -1.6679 -0.6293 H 0 0 0 0 0 0 1.6460 -1.5309 0.5867 H 0 0 0 0 0 0 -0.1083 -0.0363 1.4636 H 0 0 0 0 0 0 1.0231 2.9692 -1.4313 H 0 0 0 0 0 0 2.7844 1.4827 -2.2836 H 0 0 0 0 0 0 -1.4503 1.8409 0.9374 H 0 0 0 0 0 0 1.2505 4.3011 0.4666 H 0 0 0 0 0 0 -1.4860 7.5976 0.8417 H 0 0 0 0 0 0 -1.7400 6.6604 -0.6188 H 0 0 0 0 0 0 -2.7122 4.1008 -0.2777 H 0 0 0 0 0 0 -2.8050 3.5298 1.3729 H 0 0 0 0 0 0 -4.5269 6.5975 3.1351 H 0 0 0 0 0 0 -6.8271 7.2498 1.7808 H 0 0 0 0 0 0 -6.2103 6.7587 -0.8593 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 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 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 M END > ZINC00337522 > 15_S_18_14_17_16 > 7.1622 > 7.98521e-05 > 1 > 15_S_18_14_17_16 > 15_S_18_14_17_16 > ZINC00337522-675 $$$$ ZINC00337860 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.5440 3.0096 -0.2918 C 0 0 0 0 0 0 4.2141 1.9094 0.3012 C 0 0 0 0 0 0 3.4960 0.7686 0.7286 C 0 0 0 0 0 0 2.1030 0.7712 0.5425 C 0 0 0 0 0 0 1.4423 1.8476 -0.0383 C 0 0 0 0 0 0 2.1409 2.9896 -0.4688 C 0 0 0 0 0 0 0.0258 1.5216 -0.0769 C 0 0 0 0 0 0 -0.9171 2.2691 -0.5444 N 0 0 0 0 0 0 -2.1971 1.8127 -0.5051 N 0 0 0 0 0 0 -3.2591 2.4936 -0.9537 C 0 0 0 0 0 0 -3.1689 3.6136 -1.4565 O 0 0 0 0 0 0 -4.6243 1.7941 -0.8156 C 0 0 2 0 0 0 -4.4592 0.7846 -0.4356 H 0 0 0 0 0 0 -5.4251 1.7347 -2.1407 C 0 0 0 0 0 0 -6.7736 2.3824 -1.7690 C 0 0 1 0 0 0 -7.3582 2.7018 -2.6328 H 0 0 0 0 0 0 -7.5416 1.4555 -0.8072 C 0 0 0 0 0 0 -6.7519 1.5998 0.5088 C 0 0 0 0 0 0 -5.6085 2.5534 0.1105 C 0 0 2 0 0 0 -5.1299 3.0424 0.9606 H 0 0 0 0 0 0 -6.3356 3.5048 -0.8389 C 0 0 0 0 0 0 -0.0682 0.1599 0.5345 C 0 0 0 0 0 0 -1.1003 -0.4931 0.6968 O 0 0 0 0 0 0 1.1709 -0.2218 0.8738 N 0 0 0 0 0 0 4.1103 3.8729 -0.6122 H 0 0 0 0 0 0 5.2870 1.9435 0.4279 H 0 0 0 0 0 0 4.0046 -0.0708 1.1806 H 0 0 0 0 0 0 1.6170 3.8212 -0.9193 H 0 0 0 0 0 0 -2.3074 0.8880 -0.0960 H 0 0 0 0 0 0 -4.9405 2.3035 -2.9367 H 0 0 0 0 0 0 -5.5461 0.7130 -2.5013 H 0 0 0 0 0 0 -8.5702 1.7947 -0.6765 H 0 0 0 0 0 0 -7.5734 0.4254 -1.1644 H 0 0 0 0 0 0 -6.3906 0.6433 0.8885 H 0 0 0 0 0 0 -7.3766 2.0483 1.2827 H 0 0 0 0 0 0 -7.1694 4.0318 -0.3714 H 0 0 0 0 0 0 -5.6843 4.2368 -1.3195 H 0 0 0 0 0 0 1.4077 -1.1005 1.3079 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 24 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 2 0 0 0 7 22 1 0 0 0 8 9 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 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 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC00337860 > 12_R_10_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > 84.3939 > 8.95342e-05 > 1 > 12_R_10_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > 12_R_10_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > ZINC00337860-676 $$$$ ZINC00338073 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.0022 4.9738 0.3249 C 0 0 0 0 0 0 -4.6961 6.1615 -0.3668 C 0 0 0 0 0 0 -3.4290 6.3254 -0.9582 C 0 0 0 0 0 0 -2.4682 5.2998 -0.8569 C 0 0 0 0 0 0 -2.7690 4.1073 -0.1663 C 0 0 0 0 0 0 -4.0438 3.9466 0.4273 C 0 0 0 0 0 0 -1.7297 3.1457 -0.1314 N 0 0 0 0 0 0 -1.6560 1.9512 0.4714 C 0 0 0 0 0 0 -2.5847 1.4056 1.0646 O 0 0 0 0 0 0 -0.3291 1.2902 0.2864 C 0 0 0 0 0 0 0.8538 1.9940 0.2893 C 0 0 0 0 0 0 2.2358 0.9575 0.0845 S 0 0 0 0 0 0 1.2078 -0.4440 0.0031 C 0 0 0 0 0 0 -0.1207 -0.1219 0.1365 C 0 0 0 0 0 0 -1.1906 -1.1848 0.1340 C 0 0 0 0 0 0 -0.6777 -2.5490 -0.3745 C 0 0 0 0 0 0 0.7154 -2.8976 0.1851 C 0 0 0 0 0 0 1.7537 -1.8217 -0.1787 C 0 0 0 0 0 0 -1.2330 5.4523 -1.4254 O 0 0 0 0 0 0 -5.9744 4.8467 0.7793 H 0 0 0 0 0 0 -5.4346 6.9466 -0.4427 H 0 0 0 0 0 0 -3.2072 7.2418 -1.4846 H 0 0 0 0 0 0 -4.3118 3.0490 0.9632 H 0 0 0 0 0 0 -0.9066 3.4314 -0.6403 H 0 0 0 0 0 0 1.0034 3.0555 0.4227 H 0 0 0 0 0 0 -1.5705 -1.3046 1.1494 H 0 0 0 0 0 0 -2.0444 -0.8727 -0.4682 H 0 0 0 0 0 0 -1.3984 -3.3316 -0.1364 H 0 0 0 0 0 0 -0.6106 -2.5151 -1.4626 H 0 0 0 0 0 0 0.6430 -2.9689 1.2712 H 0 0 0 0 0 0 1.0447 -3.8754 -0.1676 H 0 0 0 0 0 0 2.6552 -1.9532 0.4206 H 0 0 0 0 0 0 2.0541 -1.9440 -1.2197 H 0 0 0 0 0 0 -1.1402 6.2702 -1.8901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00338073 > -9.00876 > 6.88691e-05 > 1 > ZINC00338073-677 $$$$ ZINC00338118 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4108 -0.1178 -0.1661 C 0 0 0 0 0 0 -1.1533 -0.7789 -0.2070 O 0 0 0 0 0 0 0.0056 -0.0307 -0.2249 C 0 0 0 0 0 0 -0.0061 1.3890 -0.2221 C 0 0 0 0 0 0 1.1926 2.1283 -0.1940 C 0 0 0 0 0 0 2.4261 1.4596 -0.1580 C 0 0 0 0 0 0 3.6366 2.1780 -0.1087 C 0 0 0 0 0 0 4.8706 1.4841 -0.0649 C 0 0 0 0 0 0 4.8603 0.1134 -0.0884 N 0 3 0 0 0 0 3.7078 -0.5967 -0.1336 C 0 0 0 0 0 0 2.4558 0.0485 -0.1699 C 0 0 0 0 0 0 1.2620 -0.7066 -0.2215 C 0 0 0 0 0 0 1.4189 -2.0797 -0.2284 O 0 0 0 0 0 0 0.4647 -2.8781 -0.9194 C 0 0 0 0 0 0 6.1360 -0.6423 -0.0369 C 0 0 0 0 0 0 7.2361 0.0596 -0.8452 C 0 0 0 0 0 0 7.3536 1.5018 -0.4107 C 0 0 0 0 0 0 6.1786 2.1849 -0.0167 C 0 0 0 0 0 0 6.2997 3.5293 0.4119 C 0 0 0 0 0 0 7.5531 4.1680 0.4348 C 0 0 0 0 0 0 8.7036 3.4843 0.0101 C 0 0 0 0 0 0 8.6090 2.1443 -0.4015 C 0 0 0 0 0 0 9.9008 4.1318 -0.0143 O 0 0 0 0 0 0 7.6653 5.4444 0.8945 O 0 0 0 0 0 0 -3.2056 -0.8636 -0.1422 H 0 0 0 0 0 0 -2.5128 0.4964 0.7296 H 0 0 0 0 0 0 -2.5687 0.4989 -1.0519 H 0 0 0 0 0 0 -0.9343 1.9407 -0.2318 H 0 0 0 0 0 0 1.1364 3.2094 -0.1878 H 0 0 0 0 0 0 3.6131 3.2596 -0.1149 H 0 0 0 0 0 0 3.8053 -1.6723 -0.1334 H 0 0 0 0 0 0 -0.3845 -3.1193 -0.2794 H 0 0 0 0 0 0 0.1068 -2.3996 -1.8324 H 0 0 0 0 0 0 0.9278 -3.8222 -1.2059 H 0 0 0 0 0 0 6.4087 -0.7149 1.0170 H 0 0 0 0 0 0 5.9744 -1.6526 -0.4150 H 0 0 0 0 0 0 7.0118 0.0312 -1.9129 H 0 0 0 0 0 0 8.1893 -0.4539 -0.7074 H 0 0 0 0 0 0 5.4433 4.0918 0.7522 H 0 0 0 0 0 0 9.5028 1.6242 -0.7177 H 0 0 0 0 0 0 9.8170 5.0339 -0.2897 H 0 0 0 0 0 0 8.5152 5.6029 1.2822 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 12 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 18 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 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 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 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 9 1 M END > ZINC00338118 > 17.3907 > 0.000106223 > 1 > ZINC00338118-678 $$$$ ZINC00338553 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.5945 -5.0832 -1.2586 C 0 0 0 0 0 0 3.7686 -5.3030 0.0180 C 0 0 0 0 0 0 2.6008 -4.3429 0.0979 C 0 0 0 0 0 0 2.6457 -2.9955 0.1729 C 0 0 0 0 0 0 1.5494 -2.1430 0.2451 N 0 0 0 0 0 0 1.5178 -0.7966 0.3216 C 0 0 0 0 0 0 0.2550 -0.1719 0.3847 C 0 0 0 0 0 0 0.1517 1.2297 0.4660 C 0 0 0 0 0 0 1.3134 2.0214 0.4849 C 0 0 0 0 0 0 2.5798 1.4097 0.4224 C 0 0 0 0 0 0 2.6824 0.0071 0.3412 C 0 0 0 0 0 0 1.2015 3.3771 0.5637 O 0 0 0 0 0 0 1.3990 -5.1577 0.0786 C 0 0 0 0 0 0 0.2281 -4.7700 0.1263 O 0 0 0 0 0 0 1.8010 -6.6241 -0.0129 C 0 0 0 0 0 0 3.2322 -6.6283 -0.0447 O 0 0 0 0 0 0 1.2902 -7.2632 -1.3134 C 0 0 0 0 0 0 1.3464 -7.4064 1.2289 C 0 0 0 0 0 0 4.6505 -5.2258 1.2737 C 0 0 0 0 0 0 5.0527 -4.0940 -1.2731 H 0 0 0 0 0 0 5.3932 -5.8207 -1.3406 H 0 0 0 0 0 0 3.9724 -5.1734 -2.1496 H 0 0 0 0 0 0 3.6053 -2.5051 0.1793 H 0 0 0 0 0 0 0.6456 -2.6088 0.2388 H 0 0 0 0 0 0 -0.6489 -0.7630 0.3714 H 0 0 0 0 0 0 -0.8208 1.6972 0.5138 H 0 0 0 0 0 0 3.4812 2.0037 0.4360 H 0 0 0 0 0 0 3.6680 -0.4258 0.2950 H 0 0 0 0 0 0 2.0298 3.8308 0.5710 H 0 0 0 0 0 0 1.6633 -8.2815 -1.4213 H 0 0 0 0 0 0 0.2004 -7.3018 -1.3324 H 0 0 0 0 0 0 1.6168 -6.6983 -2.1871 H 0 0 0 0 0 0 1.7125 -6.9423 2.1453 H 0 0 0 0 0 0 0.2584 -7.4496 1.2915 H 0 0 0 0 0 0 1.7214 -8.4294 1.2053 H 0 0 0 0 0 0 4.0680 -5.4170 2.1754 H 0 0 0 0 0 0 5.4502 -5.9660 1.2372 H 0 0 0 0 0 0 5.1114 -4.2434 1.3789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 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 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC00338553 > 20.4748 > 7.90306e-05 > 1 > ZINC00338553-679 $$$$ ZINC00339976 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.2382 7.3440 -5.2962 C 0 0 0 0 0 0 2.8627 6.6875 -5.1541 C 0 0 0 0 0 0 2.7822 6.0493 -3.8909 O 0 0 0 0 0 0 1.6470 5.4006 -3.5420 C 0 0 0 0 0 0 0.6619 5.3444 -4.2763 O 0 0 0 0 0 0 1.7433 4.8169 -2.1757 C 0 0 0 0 0 0 0.8197 3.9985 -1.6051 C 0 0 0 0 0 0 1.0181 3.5444 -0.1579 C 0 0 2 0 0 0 0.1396 3.8760 0.3931 H 0 0 0 0 0 0 2.1387 4.2431 0.4741 N 0 0 0 0 0 0 3.0980 4.9327 -0.1503 C 0 0 0 0 0 0 4.0945 5.3354 0.4299 O 0 0 0 0 0 0 2.8735 5.1911 -1.4405 N 0 0 0 0 0 0 1.1825 2.0270 -0.0383 C 0 0 0 0 0 0 2.3970 1.4313 -0.4521 C 0 0 0 0 0 0 2.5852 0.0393 -0.3613 C 0 0 0 0 0 0 1.5572 -0.7763 0.1443 C 0 0 0 0 0 0 0.3433 -0.1963 0.5568 C 0 0 0 0 0 0 0.1488 1.1964 0.4689 C 0 0 0 0 0 0 -1.3689 1.8399 0.9900 Cl 0 0 0 0 0 0 -0.4892 3.5287 -2.2335 C 0 0 0 0 0 0 5.0356 6.6039 -5.2262 H 0 0 0 0 0 0 4.3305 7.8442 -6.2603 H 0 0 0 0 0 0 4.4000 8.0889 -4.5167 H 0 0 0 0 0 0 2.7095 5.9565 -5.9495 H 0 0 0 0 0 0 2.0759 7.4383 -5.2414 H 0 0 0 0 0 0 2.2904 4.0829 1.4578 H 0 0 0 0 0 0 3.5560 5.7485 -1.9333 H 0 0 0 0 0 0 3.1950 2.0440 -0.8459 H 0 0 0 0 0 0 3.5191 -0.4019 -0.6801 H 0 0 0 0 0 0 1.6982 -1.8451 0.2154 H 0 0 0 0 0 0 -0.4470 -0.8227 0.9440 H 0 0 0 0 0 0 -1.2964 4.2140 -1.9751 H 0 0 0 0 0 0 -0.4402 3.4398 -3.3165 H 0 0 0 0 0 0 -0.7652 2.5395 -1.8718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339976 > 8_S_10_14_7_9 > -24.4826 > 0.00012411 > 1 > 8_S_10_14_7_9 > 8_S_10_14_7_9 > ZINC00339976-680 $$$$ ZINC00339977 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.8218 -0.5508 -1.8009 C 0 0 0 0 0 0 0.6944 -1.2581 -0.4459 C 0 0 0 0 0 0 -0.5188 -1.9945 -0.3771 O 0 0 0 0 0 0 -1.6466 -1.4192 0.0735 C 0 0 0 0 0 0 -1.7073 -0.2415 0.4342 O 0 0 0 0 0 0 -2.8449 -2.2977 0.0556 C 0 0 0 0 0 0 -2.8805 -3.6450 -0.1299 C 0 0 0 0 0 0 -4.2348 -4.3502 -0.2059 C 0 0 1 0 0 0 -4.2429 -5.1007 0.5828 H 0 0 0 0 0 0 -5.3348 -3.4459 0.1323 N 0 0 0 0 0 0 -5.2674 -2.1177 0.2653 C 0 0 0 0 0 0 -6.2636 -1.4318 0.4350 O 0 0 0 0 0 0 -4.0392 -1.5956 0.2286 N 0 0 0 0 0 0 -4.4615 -5.0065 -1.5695 C 0 0 0 0 0 0 -4.7429 -4.1846 -2.6857 C 0 0 0 0 0 0 -4.9496 -4.7451 -3.9601 C 0 0 0 0 0 0 -4.8759 -6.1387 -4.1338 C 0 0 0 0 0 0 -4.5960 -6.9671 -3.0313 C 0 0 0 0 0 0 -4.3886 -6.4124 -1.7527 C 0 0 0 0 0 0 -4.0543 -7.4914 -0.4441 Cl 0 0 0 0 0 0 -1.6878 -4.5827 -0.2836 C 0 0 0 0 0 0 1.7700 -0.0180 -1.8708 H 0 0 0 0 0 0 0.7780 -1.2657 -2.6227 H 0 0 0 0 0 0 0.0220 0.1766 -1.9429 H 0 0 0 0 0 0 1.5214 -1.9574 -0.3225 H 0 0 0 0 0 0 0.7704 -0.5419 0.3741 H 0 0 0 0 0 0 -6.2616 -3.8391 0.1844 H 0 0 0 0 0 0 -3.9453 -0.5974 0.3575 H 0 0 0 0 0 0 -4.7996 -3.1119 -2.5674 H 0 0 0 0 0 0 -5.1651 -4.1048 -4.8039 H 0 0 0 0 0 0 -5.0348 -6.5726 -5.1105 H 0 0 0 0 0 0 -4.5407 -8.0376 -3.1645 H 0 0 0 0 0 0 -0.8377 -4.2820 0.3266 H 0 0 0 0 0 0 -1.9449 -5.5900 0.0423 H 0 0 0 0 0 0 -1.3794 -4.6361 -1.3279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339977 > 8_R_10_14_7_9 > -25.171 > 9.59741e-05 > 1 > 8_R_10_14_7_9 > 8_R_10_14_7_9 > ZINC00339977-681 $$$$ ZINC00339978 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.0508 7.2447 -5.4801 C 0 0 0 0 0 0 2.8312 6.3304 -5.3387 C 0 0 0 0 0 0 2.7364 5.8888 -3.9951 O 0 0 0 0 0 0 1.7269 5.0636 -3.6336 C 0 0 0 0 0 0 0.8817 4.6589 -4.4303 O 0 0 0 0 0 0 1.8041 4.6955 -2.1932 C 0 0 0 0 0 0 0.8670 3.9789 -1.5189 C 0 0 0 0 0 0 1.1190 3.6050 -0.0587 C 0 0 2 0 0 0 0.2892 4.0109 0.5212 H 0 0 0 0 0 0 2.3181 4.2595 0.4686 N 0 0 0 0 0 0 3.2489 4.9083 -0.2374 C 0 0 0 0 0 0 4.2823 5.3169 0.2695 O 0 0 0 0 0 0 2.9622 5.1089 -1.5257 N 0 0 0 0 0 0 1.1681 2.0935 0.1494 C 0 0 0 0 0 0 2.3379 1.3669 -0.1708 C 0 0 0 0 0 0 2.3834 -0.0290 0.0111 C 0 0 0 0 0 0 1.2584 -0.7104 0.5129 C 0 0 0 0 0 0 0.0889 0.0061 0.8315 C 0 0 0 0 0 0 0.0413 1.4015 0.6508 C 0 0 0 0 0 0 -1.0930 2.0718 0.9638 F 0 0 0 0 0 0 -0.4576 3.4633 -2.0716 C 0 0 0 0 0 0 4.1500 7.6018 -6.5051 H 0 0 0 0 0 0 3.9659 8.1155 -4.8296 H 0 0 0 0 0 0 4.9689 6.7176 -5.2196 H 0 0 0 0 0 0 2.9241 5.4721 -6.0059 H 0 0 0 0 0 0 1.9231 6.8670 -5.6177 H 0 0 0 0 0 0 2.5238 4.1336 1.4473 H 0 0 0 0 0 0 3.6320 5.6211 -2.0810 H 0 0 0 0 0 0 3.2057 1.8784 -0.5616 H 0 0 0 0 0 0 3.2820 -0.5768 -0.2359 H 0 0 0 0 0 0 1.2912 -1.7812 0.6527 H 0 0 0 0 0 0 -0.7773 -0.5117 1.2158 H 0 0 0 0 0 0 -1.2156 3.4505 -1.2883 H 0 0 0 0 0 0 -0.8633 4.0814 -2.8697 H 0 0 0 0 0 0 -0.3408 2.4447 -2.4420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339978 > 8_S_10_14_7_9 > -25.48 > 9.21401e-05 > 1 > 8_S_10_14_7_9 > 8_S_10_14_7_9 > ZINC00339978-682 $$$$ ZINC00339979 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.7061 -0.7601 -2.3304 C 0 0 0 0 0 0 0.6525 -1.3226 -0.9045 C 0 0 0 0 0 0 -0.5539 -2.0434 -0.6951 O 0 0 0 0 0 0 -1.6573 -1.4202 -0.2473 C 0 0 0 0 0 0 -1.7005 -0.2113 -0.0077 O 0 0 0 0 0 0 -2.8530 -2.2915 -0.1087 C 0 0 0 0 0 0 -2.8970 -3.6502 -0.1616 C 0 0 0 0 0 0 -4.2521 -4.3531 -0.0861 C 0 0 1 0 0 0 -4.2036 -5.0570 0.7456 H 0 0 0 0 0 0 -5.3256 -3.4192 0.2593 N 0 0 0 0 0 0 -5.2563 -2.0844 0.2471 C 0 0 0 0 0 0 -6.2414 -1.3826 0.4168 O 0 0 0 0 0 0 -4.0362 -1.5718 0.0702 N 0 0 0 0 0 0 -4.5693 -5.1221 -1.3663 C 0 0 0 0 0 0 -5.0386 -4.4384 -2.5114 C 0 0 0 0 0 0 -5.3240 -5.1432 -3.6969 C 0 0 0 0 0 0 -5.1407 -6.5380 -3.7478 C 0 0 0 0 0 0 -4.6713 -7.2256 -2.6123 C 0 0 0 0 0 0 -4.3858 -6.5230 -1.4261 C 0 0 0 0 0 0 -3.9356 -7.2037 -0.3453 F 0 0 0 0 0 0 -1.7138 -4.6029 -0.2961 C 0 0 0 0 0 0 1.6483 -0.2410 -2.5056 H 0 0 0 0 0 0 0.6198 -1.5563 -3.0700 H 0 0 0 0 0 0 -0.1014 -0.0484 -2.5043 H 0 0 0 0 0 0 1.4862 -2.0084 -0.7534 H 0 0 0 0 0 0 0.7708 -0.5255 -0.1684 H 0 0 0 0 0 0 -6.2427 -3.8040 0.4235 H 0 0 0 0 0 0 -3.9377 -0.5660 0.0905 H 0 0 0 0 0 0 -5.1795 -3.3673 -2.4857 H 0 0 0 0 0 0 -5.6838 -4.6125 -4.5672 H 0 0 0 0 0 0 -5.3596 -7.0804 -4.6562 H 0 0 0 0 0 0 -4.5288 -8.2955 -2.6460 H 0 0 0 0 0 0 -0.8362 -4.2561 0.2470 H 0 0 0 0 0 0 -1.9557 -5.5806 0.1206 H 0 0 0 0 0 0 -1.4552 -4.7405 -1.3462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339979 > 8_R_10_14_7_9 > -25.8393 > 8.40379e-05 > 1 > 8_R_10_14_7_9 > 8_R_10_14_7_9 > ZINC00339979-683 $$$$ ZINC00339980 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2840 7.8119 1.9498 C 0 0 0 0 0 0 -0.1492 7.3584 0.4908 C 0 0 0 0 0 0 -0.3889 5.9625 0.3766 O 0 0 0 0 0 0 0.6163 5.0800 0.5080 C 0 0 0 0 0 0 1.7856 5.4123 0.7143 O 0 0 0 0 0 0 0.2213 3.6570 0.3442 C 0 0 0 0 0 0 -1.0398 3.1487 0.3126 C 0 0 0 0 0 0 -1.2326 1.6556 0.0531 C 0 0 2 0 0 0 -1.7721 1.2510 0.9105 H 0 0 0 0 0 0 0.0393 0.9378 0.0143 N 0 0 0 0 0 0 1.2623 1.4773 0.0096 C 0 0 0 0 0 0 2.2687 0.7983 -0.1235 O 0 0 0 0 0 0 1.3121 2.7997 0.1878 N 0 0 0 0 0 0 -2.0499 1.3873 -1.2051 C 0 0 0 0 0 0 -1.4686 1.5444 -2.4835 C 0 0 0 0 0 0 -2.2280 1.2997 -3.6446 C 0 0 0 0 0 0 -3.5718 0.8970 -3.5360 C 0 0 0 0 0 0 -4.1566 0.7382 -2.2659 C 0 0 0 0 0 0 -3.3988 0.9820 -1.1032 C 0 0 0 0 0 0 -4.3017 0.6635 -4.6513 F 0 0 0 0 0 0 -2.3441 3.9137 0.5110 C 0 0 0 0 0 0 -1.2714 7.5740 2.3455 H 0 0 0 0 0 0 0.4599 7.3281 2.5835 H 0 0 0 0 0 0 -0.1400 8.8890 2.0340 H 0 0 0 0 0 0 0.8295 7.6272 0.0898 H 0 0 0 0 0 0 -0.8866 7.8789 -0.1205 H 0 0 0 0 0 0 0.0067 -0.0618 -0.1113 H 0 0 0 0 0 0 2.2220 3.2390 0.2190 H 0 0 0 0 0 0 -0.4379 1.8550 -2.5785 H 0 0 0 0 0 0 -1.7831 1.4197 -4.6213 H 0 0 0 0 0 0 -5.1884 0.4287 -2.1893 H 0 0 0 0 0 0 -3.8608 0.8571 -0.1347 H 0 0 0 0 0 0 -2.6645 4.3639 -0.4289 H 0 0 0 0 0 0 -3.1365 3.2466 0.8500 H 0 0 0 0 0 0 -2.2573 4.6906 1.2692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339980 > 8_R_10_7_14_9 > -30.2358 > 0.000131198 > 1 > 8_R_10_7_14_9 > 8_R_10_7_14_9 > ZINC00339980-684 $$$$ ZINC00339983 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.1577 -4.2800 -0.9767 C 0 0 0 0 0 0 2.6432 -4.0747 -0.8906 C 0 0 0 0 0 0 2.3755 -2.7112 -0.6102 O 0 0 0 0 0 0 1.0942 -2.2933 -0.4914 C 0 0 0 0 0 0 0.1331 -3.0490 -0.6261 O 0 0 0 0 0 0 1.0134 -0.8324 -0.2173 C 0 0 0 0 0 0 -0.1317 -0.1505 0.0464 C 0 0 0 0 0 0 -0.0731 1.3642 0.2350 C 0 0 1 0 0 0 -0.4522 1.5719 1.2365 H 0 0 0 0 0 0 1.2994 1.8654 0.2210 N 0 0 0 0 0 0 2.3997 1.1729 -0.0885 C 0 0 0 0 0 0 3.4986 1.7002 -0.1670 O 0 0 0 0 0 0 2.2260 -0.1372 -0.2781 N 0 0 0 0 0 0 -0.9397 2.1115 -0.7720 C 0 0 0 0 0 0 -0.5056 2.2782 -2.1065 C 0 0 0 0 0 0 -1.3113 2.9661 -3.0352 C 0 0 0 0 0 0 -2.5547 3.4907 -2.6372 C 0 0 0 0 0 0 -2.9931 3.3276 -1.3101 C 0 0 0 0 0 0 -2.1888 2.6403 -0.3794 C 0 0 0 0 0 0 -3.3287 4.1509 -3.5296 F 0 0 0 0 0 0 -1.5353 -0.7358 0.1610 C 0 0 0 0 0 0 4.5924 -3.6684 -1.7677 H 0 0 0 0 0 0 4.6441 -4.0129 -0.0383 H 0 0 0 0 0 0 4.3954 -5.3219 -1.1915 H 0 0 0 0 0 0 2.2211 -4.7046 -0.1059 H 0 0 0 0 0 0 2.1700 -4.3601 -1.8314 H 0 0 0 0 0 0 1.4354 2.8526 0.3725 H 0 0 0 0 0 0 3.0420 -0.6921 -0.4918 H 0 0 0 0 0 0 0.4461 1.8769 -2.4239 H 0 0 0 0 0 0 -0.9792 3.0933 -4.0549 H 0 0 0 0 0 0 -3.9489 3.7317 -1.0110 H 0 0 0 0 0 0 -2.5387 2.5205 0.6356 H 0 0 0 0 0 0 -2.0319 -0.7134 -0.8093 H 0 0 0 0 0 0 -1.5457 -1.7571 0.5366 H 0 0 0 0 0 0 -2.1354 -0.1515 0.8584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00339983 > 8_S_10_7_14_9 > -29.9099 > 0.000130362 > 1 > 8_S_10_7_14_9 > 8_S_10_7_14_9 > ZINC00339983-685 $$$$ ZINC00341187 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.2983 -0.7710 -4.1173 C 0 0 0 0 0 0 5.3501 -0.0307 -3.1629 C 0 0 1 0 0 0 5.7680 0.9602 -2.9765 H 0 0 0 0 0 0 3.9570 0.1795 -3.7936 C 0 0 0 0 0 0 3.0050 0.9820 -2.8836 C 0 0 0 0 0 0 3.0591 0.5391 -1.4424 C 0 0 0 0 0 0 4.0895 -0.2448 -0.9878 C 0 0 0 0 0 0 3.9358 -0.6111 0.7014 S 0 0 0 0 0 0 2.4652 0.3151 0.8103 C 0 0 0 0 0 0 2.1085 0.8635 -0.4110 C 0 0 0 0 0 0 0.8873 1.7087 -0.6458 C 0 0 0 0 0 0 0.8335 2.5590 -1.5351 O 0 0 0 0 0 0 -0.1311 1.3989 0.1727 N 0 0 0 0 0 0 -1.4389 1.9441 0.2732 C 0 0 0 0 0 0 -2.1805 1.6224 1.4304 C 0 0 0 0 0 0 -3.4893 2.1131 1.6021 C 0 0 0 0 0 0 -4.0721 2.9270 0.6130 C 0 0 0 0 0 0 -3.3447 3.2456 -0.5490 C 0 0 0 0 0 0 -2.0356 2.7556 -0.7225 C 0 0 0 0 0 0 1.8529 0.4037 2.0596 N 0 0 0 0 0 0 5.2348 -0.7499 -1.8029 C 0 0 0 0 0 0 5.9254 -1.7676 -4.3561 H 0 0 0 0 0 0 6.4162 -0.2271 -5.0550 H 0 0 0 0 0 0 7.2895 -0.8832 -3.6768 H 0 0 0 0 0 0 4.0388 0.6732 -4.7625 H 0 0 0 0 0 0 3.5127 -0.7982 -3.9861 H 0 0 0 0 0 0 3.2655 2.0396 -2.9409 H 0 0 0 0 0 0 1.9909 0.9022 -3.2768 H 0 0 0 0 0 0 0.1463 0.7265 0.8812 H 0 0 0 0 0 0 -1.7493 0.9970 2.1990 H 0 0 0 0 0 0 -4.0469 1.8636 2.4932 H 0 0 0 0 0 0 -5.0764 3.3039 0.7431 H 0 0 0 0 0 0 -3.7906 3.8658 -1.3129 H 0 0 0 0 0 0 -1.5137 3.0126 -1.6318 H 0 0 0 0 0 0 1.7142 1.3465 2.4024 H 0 0 0 0 0 0 2.3219 -0.1494 2.7665 H 0 0 0 0 0 0 6.1663 -0.6452 -1.2452 H 0 0 0 0 0 0 5.0939 -1.8193 -1.9643 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 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 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 > ZINC00341187 > 2_S_21_4_1_3 > 31.5771 > 6.35309e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC00341187-686 $$$$ ZINC00341188 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3998 -2.7490 -1.0361 C 0 0 0 0 0 0 -1.1163 -1.9067 -1.0652 C 0 0 2 0 0 0 -0.9892 -1.5237 -2.0793 H 0 0 0 0 0 0 0.1311 -2.7580 -0.7457 C 0 0 0 0 0 0 1.4428 -1.9518 -0.8361 C 0 0 0 0 0 0 1.3414 -0.5923 -0.1899 C 0 0 0 0 0 0 0.1184 -0.0519 0.1187 C 0 0 0 0 0 0 0.2618 1.5195 0.8407 S 0 0 0 0 0 0 1.9979 1.4626 0.7178 C 0 0 0 0 0 0 2.4374 0.2732 0.1595 C 0 0 0 0 0 0 3.8800 -0.0815 -0.0732 C 0 0 0 0 0 0 4.2350 -0.8529 -0.9650 O 0 0 0 0 0 0 4.7103 0.4856 0.8169 N 0 0 0 0 0 0 6.1221 0.4041 0.9509 C 0 0 0 0 0 0 6.9213 -0.5770 0.3147 C 0 0 0 0 0 0 8.3159 -0.5940 0.5115 C 0 0 0 0 0 0 8.9250 0.3609 1.3470 C 0 0 0 0 0 0 8.1362 1.3329 1.9900 C 0 0 0 0 0 0 6.7417 1.3514 1.7944 C 0 0 0 0 0 0 2.7101 2.5751 1.1632 N 0 0 0 0 0 0 -1.2101 -0.6923 -0.1183 C 0 0 0 0 0 0 -2.5746 -3.1752 -0.0476 H 0 0 0 0 0 0 -3.2704 -2.1468 -1.2976 H 0 0 0 0 0 0 -2.3457 -3.5731 -1.7481 H 0 0 0 0 0 0 0.1894 -3.6255 -1.4040 H 0 0 0 0 0 0 0.0327 -3.1501 0.2676 H 0 0 0 0 0 0 1.7125 -1.8278 -1.8856 H 0 0 0 0 0 0 2.2471 -2.5361 -0.3877 H 0 0 0 0 0 0 4.2252 1.1450 1.4175 H 0 0 0 0 0 0 6.4896 -1.3321 -0.3246 H 0 0 0 0 0 0 8.9175 -1.3449 0.0203 H 0 0 0 0 0 0 9.9951 0.3450 1.4965 H 0 0 0 0 0 0 8.6007 2.0645 2.6350 H 0 0 0 0 0 0 6.1511 2.1036 2.2975 H 0 0 0 0 0 0 2.1144 3.2840 1.5734 H 0 0 0 0 0 0 3.3173 2.9993 0.4725 H 0 0 0 0 0 0 -1.6136 -1.0083 0.8445 H 0 0 0 0 0 0 -1.9127 0.0397 -0.5186 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 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 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 > ZINC00341188 > 2_R_21_4_1_3 > 31.5777 > 0.000100763 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC00341188-687 $$$$ ZINC00342010 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 6.9887 0.4851 -0.5086 C 0 0 0 0 0 0 6.0190 1.6594 -0.6988 C 0 0 0 0 0 0 4.6288 1.2115 -1.1889 C 0 0 0 0 0 0 3.6390 2.3754 -1.3253 C 0 0 0 0 0 0 4.0502 3.4458 -1.7657 O 0 0 0 0 0 0 2.3758 2.0944 -0.9330 N 0 0 0 0 0 0 1.2333 2.8407 -0.9282 C 0 0 0 0 0 0 1.0172 4.4192 -1.4544 S 0 0 0 0 0 0 0.2501 2.0725 -0.3788 N 0 0 0 0 0 0 -1.1384 2.3529 -0.2631 C 0 0 0 0 0 0 -1.7536 2.1951 0.9951 C 0 0 0 0 0 0 -3.1389 2.4061 1.1415 C 0 0 0 0 0 0 -3.9356 2.7604 0.0259 C 0 0 0 0 0 0 -3.3158 2.8928 -1.2373 C 0 0 0 0 0 0 -1.9309 2.6833 -1.3846 C 0 0 0 0 0 0 -5.4047 2.9953 0.1457 C 0 0 0 0 0 0 -6.1301 3.2745 -0.8102 O 0 0 0 0 0 0 -5.8577 2.8669 1.4062 O 0 0 0 0 0 0 -7.2345 3.0717 1.6701 C 0 0 0 0 0 0 7.1437 -0.0555 -1.4430 H 0 0 0 0 0 0 7.9626 0.8390 -0.1683 H 0 0 0 0 0 0 6.6176 -0.2229 0.2330 H 0 0 0 0 0 0 6.4500 2.3655 -1.4113 H 0 0 0 0 0 0 5.9207 2.2037 0.2418 H 0 0 0 0 0 0 4.2293 0.4617 -0.5056 H 0 0 0 0 0 0 4.7191 0.7333 -2.1648 H 0 0 0 0 0 0 2.2804 1.1516 -0.6054 H 0 0 0 0 0 0 0.5318 1.2306 0.0932 H 0 0 0 0 0 0 -1.1672 1.9265 1.8616 H 0 0 0 0 0 0 -3.5804 2.2935 2.1212 H 0 0 0 0 0 0 -3.9030 3.1602 -2.1050 H 0 0 0 0 0 0 -1.4815 2.7871 -2.3621 H 0 0 0 0 0 0 -7.5361 4.0834 1.3956 H 0 0 0 0 0 0 -7.8469 2.3625 1.1115 H 0 0 0 0 0 0 -7.4346 2.9327 2.7323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00342010 > 14.2528 > 0.000141015 > 1 > ZINC00342010-688 $$$$ ZINC00342061 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.5257 2.4736 0.6375 C 0 0 0 0 0 0 5.8734 2.0310 -0.7965 C 0 0 0 0 0 0 7.0677 1.0627 -0.7822 C 0 0 0 0 0 0 4.6691 1.4093 -1.5420 C 0 0 0 0 0 0 3.5390 2.4060 -1.8293 C 0 0 0 0 0 0 3.7886 3.3762 -2.5398 O 0 0 0 0 0 0 2.3541 2.1080 -1.2502 N 0 0 0 0 0 0 1.1369 2.7230 -1.2932 C 0 0 0 0 0 0 0.6906 4.0927 -2.1531 S 0 0 0 0 0 0 0.3016 2.0287 -0.4696 N 0 0 0 0 0 0 -1.0939 2.2060 -0.2705 C 0 0 0 0 0 0 -1.5752 2.3532 1.0459 C 0 0 0 0 0 0 -2.9577 2.4767 1.2889 C 0 0 0 0 0 0 -3.8825 2.4359 0.2178 C 0 0 0 0 0 0 -3.3944 2.2595 -1.0967 C 0 0 0 0 0 0 -2.0127 2.1394 -1.3408 C 0 0 0 0 0 0 -5.3529 2.5614 0.4362 C 0 0 0 0 0 0 -6.1856 2.4385 -0.4603 O 0 0 0 0 0 0 -5.8387 2.8599 1.8503 C 0 0 0 0 0 0 6.3949 2.9099 1.1316 H 0 0 0 0 0 0 4.7434 3.2337 0.6476 H 0 0 0 0 0 0 5.1885 1.6346 1.2468 H 0 0 0 0 0 0 6.1878 2.9204 -1.3475 H 0 0 0 0 0 0 7.3666 0.7889 -1.7948 H 0 0 0 0 0 0 7.9360 1.5156 -0.3019 H 0 0 0 0 0 0 6.8335 0.1435 -0.2442 H 0 0 0 0 0 0 4.2938 0.5439 -0.9953 H 0 0 0 0 0 0 5.0004 1.0326 -2.5107 H 0 0 0 0 0 0 2.4003 1.2698 -0.7020 H 0 0 0 0 0 0 0.7183 1.3576 0.1526 H 0 0 0 0 0 0 -0.8872 2.3887 1.8781 H 0 0 0 0 0 0 -3.2897 2.6021 2.3087 H 0 0 0 0 0 0 -4.0820 2.2199 -1.9306 H 0 0 0 0 0 0 -1.6639 2.0056 -2.3551 H 0 0 0 0 0 0 -5.3797 3.7746 2.2241 H 0 0 0 0 0 0 -6.9203 2.9932 1.8531 H 0 0 0 0 0 0 -5.5922 2.0356 2.5184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00342061 > 23.2856 > 9.3346e-05 > 1 > ZINC00342061-689 $$$$ ZINC00342644 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5346 -4.0796 1.1068 C 0 0 0 0 0 0 -1.2382 -3.0959 2.0600 C 0 0 0 0 0 0 -1.1582 -3.6099 3.5094 C 0 0 0 0 0 0 -2.7232 -3.0046 1.6568 C 0 0 0 0 0 0 -0.5786 -1.7313 1.9648 C 0 0 0 0 0 0 -1.1575 -0.4837 1.5769 C 0 0 0 0 0 0 -0.1159 0.3913 1.6682 C 0 0 0 0 0 0 0.9913 -0.2996 2.0987 N 0 0 0 0 0 0 1.8958 0.0881 2.3240 H 0 0 0 0 0 0 0.7129 -1.6062 2.2752 N 0 0 0 0 0 0 -0.1857 1.8361 1.3548 C 0 0 0 0 0 0 -1.2643 2.4280 1.3360 O 0 0 0 0 0 0 0.9812 2.4148 1.0322 N 0 0 0 0 0 0 1.1322 3.7307 0.7290 N 0 0 0 0 0 0 2.2730 4.1734 0.3221 C 0 0 0 0 0 0 3.4646 3.3577 0.0178 C 0 0 0 0 0 0 4.7203 3.7646 0.5183 C 0 0 0 0 0 0 5.8773 3.0093 0.2398 C 0 0 0 0 0 0 5.7888 1.8480 -0.5499 C 0 0 0 0 0 0 4.5439 1.4437 -1.0662 C 0 0 0 0 0 0 3.3862 2.1977 -0.7888 C 0 0 0 0 0 0 6.8996 1.1240 -0.8159 F 0 0 0 0 0 0 0.5173 -4.1995 1.3692 H 0 0 0 0 0 0 -0.9946 -5.0672 1.1379 H 0 0 0 0 0 0 -0.5736 -3.7247 0.0766 H 0 0 0 0 0 0 -1.6432 -2.9183 4.1989 H 0 0 0 0 0 0 -1.6386 -4.5822 3.6181 H 0 0 0 0 0 0 -0.1225 -3.7177 3.8337 H 0 0 0 0 0 0 -2.8360 -2.6474 0.6326 H 0 0 0 0 0 0 -3.2135 -3.9763 1.7194 H 0 0 0 0 0 0 -3.2701 -2.3209 2.3073 H 0 0 0 0 0 0 -2.1699 -0.2574 1.2763 H 0 0 0 0 0 0 1.8142 1.8533 0.9730 H 0 0 0 0 0 0 2.3754 5.2524 0.1982 H 0 0 0 0 0 0 4.8031 4.6552 1.1256 H 0 0 0 0 0 0 6.8367 3.3182 0.6284 H 0 0 0 0 0 0 4.4841 0.5585 -1.6830 H 0 0 0 0 0 0 2.4412 1.8898 -1.2151 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00342644 > 15.7469 > 0.000126263 > 1 > ZINC00342644-690 $$$$ ZINC00342721 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6957 3.8727 0.8572 C 0 0 0 0 0 0 -1.2213 3.5814 0.5668 C 0 0 0 0 0 0 -1.0605 2.1887 0.3585 O 0 0 0 0 0 0 0.1749 1.6742 0.2037 C 0 0 0 0 0 0 1.1873 2.3756 0.1706 O 0 0 0 0 0 0 0.1646 0.1829 0.0797 C 0 0 0 0 0 0 1.2470 -0.5294 -0.3146 C 0 0 0 0 0 0 1.1471 -1.9185 -0.4445 N 0 0 0 0 0 0 0.0246 -2.6694 -0.3394 C 0 0 0 0 0 0 0.0110 -4.2929 -0.6259 S 0 0 0 0 0 0 -1.0868 -1.9800 0.0137 N 0 0 0 0 0 0 -1.1411 -0.5603 0.3927 C 0 0 1 0 0 0 -1.9015 -0.1237 -0.2558 H 0 0 0 0 0 0 -1.6125 -0.4098 1.8410 C 0 0 0 0 0 0 -2.8739 0.1803 2.0791 C 0 0 0 0 0 0 -3.3457 0.3657 3.3924 C 0 0 0 0 0 0 -2.5579 -0.0412 4.4843 C 0 0 0 0 0 0 -1.3034 -0.6370 4.2596 C 0 0 0 0 0 0 -0.8300 -0.8293 2.9479 C 0 0 0 0 0 0 0.3866 -1.4247 2.7868 O 0 0 0 0 0 0 2.6324 -0.0062 -0.6681 C 0 0 0 0 0 0 -3.3287 3.5639 0.0252 H 0 0 0 0 0 0 -3.0291 3.3435 1.7504 H 0 0 0 0 0 0 -2.8544 4.9384 1.0217 H 0 0 0 0 0 0 -0.6041 3.9073 1.4057 H 0 0 0 0 0 0 -0.8910 4.1283 -0.3175 H 0 0 0 0 0 0 1.9838 -2.4135 -0.7229 H 0 0 0 0 0 0 -1.9396 -2.5160 0.0975 H 0 0 0 0 0 0 -3.4851 0.5086 1.2510 H 0 0 0 0 0 0 -4.3100 0.8227 3.5629 H 0 0 0 0 0 0 -2.9142 0.0999 5.4943 H 0 0 0 0 0 0 -0.7010 -0.9540 5.0988 H 0 0 0 0 0 0 0.5405 -1.7439 1.9102 H 0 0 0 0 0 0 3.0834 0.4850 0.1953 H 0 0 0 0 0 0 3.3082 -0.8006 -0.9867 H 0 0 0 0 0 0 2.5707 0.7205 -1.4791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00342721 > 12_S_11_6_14_13 > 21.882 > 0.000105138 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00342721-691 $$$$ ZINC00342723 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9603 3.8222 -0.8972 C 0 0 0 0 0 0 0.0242 2.9496 -0.1151 C 0 0 0 0 0 0 -0.5170 2.6906 1.1677 O 0 0 0 0 0 0 0.1194 1.8580 2.0111 C 0 0 0 0 0 0 1.1936 1.3227 1.7296 O 0 0 0 0 0 0 -0.6219 1.6621 3.2958 C 0 0 0 0 0 0 -0.1195 0.9580 4.3396 C 0 0 0 0 0 0 -0.8660 0.8496 5.5186 N 0 0 0 0 0 0 -2.0366 1.4734 5.7968 C 0 0 0 0 0 0 -2.8299 1.2833 7.2322 S 0 0 0 0 0 0 -2.4437 2.3411 4.8398 N 0 0 0 0 0 0 -2.0052 2.3118 3.4371 C 0 0 2 0 0 0 -1.8995 3.3558 3.1424 H 0 0 0 0 0 0 -3.0718 1.6391 2.5699 C 0 0 0 0 0 0 -3.2958 0.2488 2.6890 C 0 0 0 0 0 0 -4.2698 -0.3907 1.8997 C 0 0 0 0 0 0 -5.0335 0.3574 0.9854 C 0 0 0 0 0 0 -4.8268 1.7444 0.8659 C 0 0 0 0 0 0 -3.8531 2.3882 1.6564 C 0 0 0 0 0 0 -3.6848 3.7371 1.5331 O 0 0 0 0 0 0 1.2130 0.2255 4.4197 C 0 0 0 0 0 0 -0.5769 4.0453 -1.8927 H 0 0 0 0 0 0 -1.9204 3.3182 -1.0106 H 0 0 0 0 0 0 -1.1369 4.7676 -0.3838 H 0 0 0 0 0 0 0.1961 2.0113 -0.6448 H 0 0 0 0 0 0 0.9862 3.4543 -0.0158 H 0 0 0 0 0 0 -0.4943 0.2594 6.2486 H 0 0 0 0 0 0 -3.2731 2.8795 5.0438 H 0 0 0 0 0 0 -2.7192 -0.3345 3.3922 H 0 0 0 0 0 0 -4.4321 -1.4546 1.9987 H 0 0 0 0 0 0 -5.7824 -0.1322 0.3800 H 0 0 0 0 0 0 -5.4270 2.3051 0.1648 H 0 0 0 0 0 0 -4.2784 4.1350 0.9153 H 0 0 0 0 0 0 2.0388 0.9201 4.2606 H 0 0 0 0 0 0 1.3656 -0.2534 5.3875 H 0 0 0 0 0 0 1.2672 -0.5493 3.6539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00342723 > 12_R_11_6_14_13 > 19.5296 > 7.9157e-05 > 1 > 12_R_11_6_14_13 > 12_R_11_6_14_13 > ZINC00342723-692 $$$$ ZINC00344025 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.2519 3.4862 2.0231 C 0 0 0 0 0 0 -5.5364 4.4424 0.8422 C 0 0 0 0 0 0 -4.2552 5.2102 0.4525 C 0 0 0 0 0 0 -3.2674 4.3362 -0.3069 C 0 0 0 0 0 0 -3.5483 3.2063 -0.9956 C 0 0 0 0 0 0 -4.9758 2.7734 -1.0458 C 0 0 0 0 0 0 -5.3633 1.7519 -1.6104 O 0 0 0 0 0 0 -6.0418 3.6649 -0.3946 C 0 0 0 0 0 0 -2.1691 2.3522 -1.7574 S 0 0 0 0 0 0 -2.7882 0.7791 -2.2921 C 0 0 0 0 0 0 -3.1431 0.6458 -3.6513 C 0 0 0 0 0 0 -3.6008 -0.5860 -4.1547 C 0 0 0 0 0 0 -3.6959 -1.6992 -3.3008 C 0 0 0 0 0 0 -3.3368 -1.5744 -1.9449 C 0 0 0 0 0 0 -2.8869 -0.3405 -1.4209 C 0 0 0 0 0 0 -2.5226 -0.2760 0.0056 N 0 3 0 0 0 0 -1.8328 -1.1889 0.4488 O 0 0 0 0 0 0 -2.9528 0.6457 0.6905 O 0 5 0 0 0 0 -2.0248 4.8230 -0.1703 O 0 0 0 0 0 0 -6.6187 5.4451 1.2839 C 0 0 0 0 0 0 -4.9314 4.0354 2.9092 H 0 0 0 0 0 0 -6.1414 2.9178 2.2974 H 0 0 0 0 0 0 -4.4658 2.7650 1.7967 H 0 0 0 0 0 0 -3.7814 5.6347 1.3400 H 0 0 0 0 0 0 -4.5023 6.0533 -0.1948 H 0 0 0 0 0 0 -6.8985 3.0459 -0.1272 H 0 0 0 0 0 0 -6.3886 4.3622 -1.1571 H 0 0 0 0 0 0 -3.0677 1.4973 -4.3115 H 0 0 0 0 0 0 -3.8779 -0.6755 -5.1954 H 0 0 0 0 0 0 -4.0459 -2.6475 -3.6837 H 0 0 0 0 0 0 -3.4111 -2.4315 -1.2911 H 0 0 0 0 0 0 -1.4427 4.2278 -0.6215 H 0 0 0 0 0 0 -6.8660 6.1468 0.4864 H 0 0 0 0 0 0 -7.5410 4.9363 1.5675 H 0 0 0 0 0 0 -6.2909 6.0316 2.1433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00344025 > 26.2209 > 0.000108219 > 1 > ZINC00344025-693 $$$$ ZINC00344025 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.2492 4.7899 2.1579 C 0 0 0 0 0 0 -5.6762 4.5412 0.6911 C 0 0 0 0 0 0 -4.5802 5.0039 -0.3032 C 0 0 0 0 0 0 -3.3960 4.0411 -0.4686 C 0 0 0 0 0 0 -3.4122 2.7112 0.3070 C 0 0 0 0 0 0 -4.8327 2.1090 0.2711 C 0 0 0 0 0 0 -5.0388 0.9054 0.1228 O 0 0 0 0 0 0 -6.0316 3.0512 0.4512 C 0 0 0 0 0 0 -2.0779 1.5611 -0.2201 S 0 0 0 0 0 0 -2.6511 0.6339 -1.6189 C 0 0 0 0 0 0 -2.9437 1.3369 -2.8076 C 0 0 0 0 0 0 -3.3844 0.6543 -3.9560 C 0 0 0 0 0 0 -3.5259 -0.7438 -3.9274 C 0 0 0 0 0 0 -3.2219 -1.4531 -2.7500 C 0 0 0 0 0 0 -2.7857 -0.7829 -1.5832 C 0 0 0 0 0 0 -2.4701 -1.5944 -0.3901 N 0 3 0 0 0 0 -1.8516 -2.6391 -0.5755 O 0 0 0 0 0 0 -2.8723 -1.2353 0.7112 O 0 5 0 0 0 0 -2.4588 4.3607 -1.1998 O 0 0 0 0 0 0 -6.9418 5.3838 0.4369 C 0 0 0 0 0 0 -5.0413 5.8468 2.3326 H 0 0 0 0 0 0 -6.0423 4.5049 2.8511 H 0 0 0 0 0 0 -4.3597 4.2425 2.4602 H 0 0 0 0 0 0 -4.1946 5.9831 -0.0178 H 0 0 0 0 0 0 -5.0143 5.1277 -1.2958 H 0 0 0 0 0 0 -6.6524 2.6712 1.2632 H 0 0 0 0 0 0 -6.6306 2.9585 -0.4552 H 0 0 0 0 0 0 -2.8138 2.4078 -2.8506 H 0 0 0 0 0 0 -3.6033 1.2037 -4.8606 H 0 0 0 0 0 0 -3.8591 -1.2738 -4.8086 H 0 0 0 0 0 0 -3.3239 -2.5287 -2.7340 H 0 0 0 0 0 0 -3.1809 2.9429 1.3433 H 0 0 0 0 0 0 -7.3094 5.2632 -0.5832 H 0 0 0 0 0 0 -7.7538 5.0997 1.1081 H 0 0 0 0 0 0 -6.7522 6.4477 0.5881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 19 2 0 0 0 5 32 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00344025 > 45.7012 > 5.66184e-05 > 1 > ZINC00344025-694 $$$$ ZINC00344401 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 5.7444 2.3784 -0.4301 C 0 0 0 0 0 0 4.8059 1.6030 0.5074 C 0 0 0 0 0 0 5.3253 1.6705 1.9541 C 0 0 0 0 0 0 3.3558 2.1205 0.3707 C 0 0 0 0 0 0 2.2857 1.2863 1.1087 C 0 0 1 0 0 0 2.5514 1.1770 2.1588 H 0 0 0 0 0 0 0.9231 1.9884 1.0951 C 0 0 0 0 0 0 0.8422 3.1336 1.5356 O 0 0 0 0 0 0 -0.1189 1.2862 0.6189 N 0 0 0 0 0 0 -1.4885 1.6672 0.4891 C 0 0 0 0 0 0 -1.8547 3.0236 0.3000 C 0 0 0 0 0 0 -3.2018 3.3943 0.1424 C 0 0 0 0 0 0 -4.2061 2.4132 0.1541 C 0 0 0 0 0 0 -3.8592 1.0612 0.3265 C 0 0 0 0 0 0 -2.5099 0.6698 0.5033 C 0 0 0 0 0 0 -2.1982 -0.7958 0.6691 C 0 0 0 0 0 0 -1.1926 -1.3125 0.1951 O 0 0 0 0 0 0 -3.0447 -1.4958 1.4151 N 0 0 0 0 0 0 2.2205 -0.5538 0.3290 Br 0 0 0 0 0 0 6.7634 1.9935 -0.3761 H 0 0 0 0 0 0 5.4220 2.2955 -1.4687 H 0 0 0 0 0 0 5.7761 3.4385 -0.1759 H 0 0 0 0 0 0 4.8346 0.5597 0.1906 H 0 0 0 0 0 0 4.7628 1.0155 2.6187 H 0 0 0 0 0 0 6.3674 1.3540 2.0104 H 0 0 0 0 0 0 5.2667 2.6841 2.3525 H 0 0 0 0 0 0 3.0857 2.1577 -0.6858 H 0 0 0 0 0 0 3.3226 3.1547 0.7185 H 0 0 0 0 0 0 0.0846 0.3201 0.3768 H 0 0 0 0 0 0 -1.1079 3.8027 0.2611 H 0 0 0 0 0 0 -3.4595 4.4339 0.0007 H 0 0 0 0 0 0 -5.2400 2.6972 0.0186 H 0 0 0 0 0 0 -4.6442 0.3197 0.3040 H 0 0 0 0 0 0 -3.8264 -1.0350 1.8497 H 0 0 0 0 0 0 -2.8464 -2.4715 1.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00344401 > 5_S_19_7_4_6 > -10.2411 > 6.50572e-05 > 1 > 5_S_19_7_4_6 > 5_S_19_7_4_6 > ZINC00344401-695 $$$$ ZINC00346288 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.4288 8.8303 -0.3640 C 0 0 0 0 0 0 0.5753 8.0708 0.4797 O 0 0 0 0 0 0 0.2101 6.8075 0.0689 C 0 0 0 0 0 0 0.6477 6.2049 -1.1348 C 0 0 0 0 0 0 0.2232 4.9062 -1.4683 C 0 0 0 0 0 0 -0.6368 4.1960 -0.6106 C 0 0 0 0 0 0 -1.0928 4.7797 0.5931 C 0 0 0 0 0 0 -0.6545 6.0882 0.9184 C 0 0 0 0 0 0 -1.9341 4.0390 1.3972 O 0 0 0 0 0 0 -2.6066 4.7023 2.4560 C 0 0 0 0 0 0 -1.1418 2.5690 -1.0760 S 0 0 0 0 0 0 0.0279 1.5928 -0.1725 C 0 0 0 0 0 0 1.3604 1.5777 -0.6355 C 0 0 0 0 0 0 2.3545 0.8650 0.0594 C 0 0 0 0 0 0 2.0198 0.1550 1.2257 C 0 0 0 0 0 0 0.6900 0.1541 1.6883 C 0 0 0 0 0 0 -0.3212 0.8648 0.9996 C 0 0 0 0 0 0 -1.7296 0.7819 1.5180 C 0 0 0 0 0 0 -2.6776 0.4240 0.8296 O 0 0 0 0 0 0 -1.8841 1.0835 2.8021 N 0 0 0 0 0 0 1.6152 9.8018 0.0937 H 0 0 0 0 0 0 2.3937 8.3401 -0.5005 H 0 0 0 0 0 0 0.9715 9.0078 -1.3384 H 0 0 0 0 0 0 1.3071 6.7152 -1.8195 H 0 0 0 0 0 0 0.5554 4.4504 -2.3890 H 0 0 0 0 0 0 -0.9679 6.5715 1.8300 H 0 0 0 0 0 0 -1.9109 5.0108 3.2370 H 0 0 0 0 0 0 -3.1595 5.5719 2.0978 H 0 0 0 0 0 0 -3.3254 4.0181 2.9064 H 0 0 0 0 0 0 1.6225 2.1254 -1.5284 H 0 0 0 0 0 0 3.3716 0.8626 -0.3045 H 0 0 0 0 0 0 2.7794 -0.4001 1.7576 H 0 0 0 0 0 0 0.4393 -0.4201 2.5686 H 0 0 0 0 0 0 -1.0975 1.4224 3.3282 H 0 0 0 0 0 0 -2.8165 1.0490 3.1774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00346288 > 2.83518 > 0.000109157 > 1 > ZINC00346288-696 $$$$ ZINC00346712 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3551 0.7227 3.2886 C 0 0 0 0 0 0 -2.2082 1.3907 2.6957 N 0 0 0 0 0 0 -1.0713 1.8166 3.3717 C 0 0 0 0 0 0 -0.6730 1.7827 4.7211 C 0 0 0 0 0 0 0.5827 2.3106 5.0794 C 0 0 0 0 0 0 1.4251 2.8636 4.0930 C 0 0 0 0 0 0 1.0191 2.8931 2.7429 C 0 0 0 0 0 0 -0.2366 2.3699 2.3626 C 0 0 0 0 0 0 -0.8373 2.2894 1.1228 N 0 0 0 0 0 0 -2.0114 1.7129 1.3895 C 0 0 0 0 0 0 -2.9726 1.4566 0.3185 C 0 0 0 0 0 0 -2.5525 0.8109 -0.8607 C 0 0 0 0 0 0 -3.4687 0.5533 -1.8994 C 0 0 0 0 0 0 -4.8260 0.9392 -1.7844 C 0 0 0 0 0 0 -5.2355 1.5964 -0.5991 C 0 0 0 0 0 0 -4.3192 1.8552 0.4393 C 0 0 0 0 0 0 -5.7108 0.6886 -2.7848 N 0 0 0 0 0 0 -7.1581 0.7794 -2.6065 C 0 0 0 0 0 0 -5.2941 0.3148 -4.1345 C 0 0 0 0 0 0 2.6149 3.3611 4.4466 N 0 0 0 0 0 0 -4.1150 1.4585 3.5518 H 0 0 0 0 0 0 -3.0538 0.1871 4.1889 H 0 0 0 0 0 0 -3.7772 0.0005 2.5887 H 0 0 0 0 0 0 -1.3201 1.3590 5.4720 H 0 0 0 0 0 0 0.8914 2.2862 6.1154 H 0 0 0 0 0 0 1.6486 3.3111 1.9745 H 0 0 0 0 0 0 -1.5191 0.5138 -0.9659 H 0 0 0 0 0 0 -3.1068 0.0469 -2.7807 H 0 0 0 0 0 0 -6.2547 1.9265 -0.4717 H 0 0 0 0 0 0 -4.6505 2.3711 1.3277 H 0 0 0 0 0 0 -7.4621 0.3256 -1.6623 H 0 0 0 0 0 0 -7.4775 1.8223 -2.6069 H 0 0 0 0 0 0 -7.7014 0.2608 -3.3974 H 0 0 0 0 0 0 -4.9854 -0.7310 -4.1627 H 0 0 0 0 0 0 -6.0947 0.4490 -4.8630 H 0 0 0 0 0 0 -4.4567 0.9304 -4.4661 H 0 0 0 0 0 0 2.9291 3.3585 5.4066 H 0 0 0 0 0 0 3.2472 3.7729 3.7753 H 0 0 0 0 0 0 1 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 20 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 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 19 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 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 > ZINC00346712 > 3.42012 > 0.000118564 > 1 > ZINC00346712-697 $$$$ ZINC00346712 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.2633 0.7762 3.4193 C 0 0 0 0 0 0 -2.1695 1.4157 2.6731 N 0 0 0 0 0 0 -1.0366 1.8401 3.3699 C 0 0 0 0 0 0 -0.7067 1.7997 4.7209 C 0 0 0 0 0 0 0.5498 2.3273 5.0858 C 0 0 0 0 0 0 1.4292 2.8706 4.1235 C 0 0 0 0 0 0 1.0838 2.9072 2.7540 C 0 0 0 0 0 0 -0.1597 2.3831 2.4018 C 0 0 0 0 0 0 -2.0161 1.6851 1.3467 C 0 0 0 0 0 0 -2.9832 1.4159 0.2710 C 0 0 0 0 0 0 -2.5761 0.7813 -0.9211 C 0 0 0 0 0 0 -3.4964 0.5359 -1.9590 C 0 0 0 0 0 0 -4.8518 0.9212 -1.8357 C 0 0 0 0 0 0 -5.2553 1.5586 -0.6393 C 0 0 0 0 0 0 -4.3333 1.8023 0.3969 C 0 0 0 0 0 0 -5.7385 0.6863 -2.8355 N 0 0 0 0 0 0 -7.1865 0.7651 -2.6495 C 0 0 0 0 0 0 -5.3341 0.3216 -4.1923 C 0 0 0 0 0 0 2.6118 3.3604 4.5164 N 0 0 0 0 0 0 -3.7942 1.5281 4.0051 H 0 0 0 0 0 0 -2.8635 0.0047 4.0789 H 0 0 0 0 0 0 -3.9601 0.3026 2.7267 H 0 0 0 0 0 0 -1.3757 1.3872 5.4623 H 0 0 0 0 0 0 0.8343 2.3097 6.1305 H 0 0 0 0 0 0 1.7564 3.3235 2.0191 H 0 0 0 0 0 0 -1.5534 0.4581 -1.0463 H 0 0 0 0 0 0 -3.1456 0.0320 -2.8473 H 0 0 0 0 0 0 -6.2767 1.8807 -0.5015 H 0 0 0 0 0 0 -4.6713 2.2969 1.2961 H 0 0 0 0 0 0 -7.4855 0.2979 -1.7101 H 0 0 0 0 0 0 -7.5151 1.8052 -2.6377 H 0 0 0 0 0 0 -7.7305 0.2518 -3.4438 H 0 0 0 0 0 0 -5.0460 -0.7296 -4.2362 H 0 0 0 0 0 0 -6.1366 0.4785 -4.9146 H 0 0 0 0 0 0 -4.4889 0.9259 -4.5241 H 0 0 0 0 0 0 2.9080 3.3585 5.4855 H 0 0 0 0 0 0 3.2880 3.7645 3.8806 H 0 0 0 0 0 0 -0.8021 2.2656 1.1637 N 0 3 0 0 0 0 -0.4744 2.5667 0.2560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 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 38 1 0 0 0 9 10 1 0 0 0 9 38 2 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 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00346712 > 30.8791 > 5.27604e-05 > 1 > ZINC00346712-698 $$$$ ZINC00347452 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1983 1.4386 -0.1514 C 0 0 0 0 0 0 -0.3299 1.3094 -0.0689 C 0 0 0 0 0 0 -1.0299 2.1277 -1.1640 C 0 0 0 0 0 0 -0.8464 1.6756 1.3162 C 0 0 0 0 0 0 -0.6737 2.9757 1.8252 C 0 0 0 0 0 0 -1.1532 3.2961 3.1055 C 0 0 0 0 0 0 -1.8118 2.3334 3.8961 C 0 0 0 0 0 0 -2.0077 1.0082 3.3970 C 0 0 0 0 0 0 -1.5066 0.7101 2.1036 C 0 0 0 0 0 0 -2.6982 -0.1264 4.1113 C 0 0 0 0 0 0 -2.7024 -1.2765 3.6673 O 0 0 0 0 0 0 -3.4395 0.0980 5.4330 C 0 0 0 0 0 0 -4.4812 1.1983 5.3475 C 0 0 0 0 0 0 -5.8555 0.8990 5.2418 C 0 0 0 0 0 0 -6.7968 1.9450 5.1532 C 0 0 0 0 0 0 -6.3663 3.2875 5.1711 C 0 0 0 0 0 0 -4.9941 3.5860 5.2780 C 0 0 0 0 0 0 -4.0599 2.5385 5.3688 C 0 0 0 0 0 0 -2.3425 2.8785 5.4924 S 0 0 0 0 0 0 -8.1008 1.6628 5.0500 N 0 0 0 0 0 0 1.5270 2.4660 0.0060 H 0 0 0 0 0 0 1.6822 0.8167 0.6025 H 0 0 0 0 0 0 1.5675 1.1194 -1.1263 H 0 0 0 0 0 0 -0.5722 0.2608 -0.2490 H 0 0 0 0 0 0 -0.6984 1.8207 -2.1562 H 0 0 0 0 0 0 -2.1108 1.9896 -1.1216 H 0 0 0 0 0 0 -0.8279 3.1943 -1.0638 H 0 0 0 0 0 0 -0.1709 3.7311 1.2393 H 0 0 0 0 0 0 -1.0098 4.2956 3.4895 H 0 0 0 0 0 0 -1.6345 -0.2839 1.6973 H 0 0 0 0 0 0 -3.9303 -0.8326 5.7170 H 0 0 0 0 0 0 -2.7186 0.3122 6.2213 H 0 0 0 0 0 0 -6.1803 -0.1313 5.2247 H 0 0 0 0 0 0 -7.0787 4.0964 5.1034 H 0 0 0 0 0 0 -4.6610 4.6131 5.2914 H 0 0 0 0 0 0 -8.7961 2.3893 4.9572 H 0 0 0 0 0 0 -8.4376 0.7119 5.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00347452 > 10.6376 > 9.12171e-05 > 1 > ZINC00347452-699 $$$$ ZINC00349381 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4268 3.7003 3.0693 C 0 0 0 0 0 0 1.4300 2.9684 2.3724 O 0 0 0 0 0 0 0.2739 3.6210 1.9943 C 0 0 0 0 0 0 0.0461 4.9991 2.2285 C 0 0 0 0 0 0 -1.1625 5.5975 1.8348 C 0 0 0 0 0 0 -2.1554 4.8284 1.2047 C 0 0 0 0 0 0 -1.9545 3.4543 0.9511 C 0 0 0 0 0 0 -0.7253 2.8524 1.3463 C 0 0 0 0 0 0 -0.4927 1.5127 1.1509 O 0 0 0 0 0 0 0.3417 1.2357 0.0367 C 0 0 0 0 0 0 -3.0594 2.7370 0.2818 C 0 0 0 0 0 0 -2.9457 1.5509 -0.2132 N 0 0 0 0 0 0 -3.9757 0.9066 -0.8607 N 0 0 0 0 0 0 -4.0280 -0.4894 -0.9959 C 0 0 0 0 0 0 -3.1993 -1.4891 -0.4597 C 0 0 0 0 0 0 -3.5144 -2.8315 -0.7793 C 0 0 0 0 0 0 -4.6248 -3.1402 -1.6095 C 0 0 0 0 0 0 -5.4435 -2.1138 -2.1383 C 0 0 0 0 0 0 -5.1037 -0.7940 -1.8011 C 0 0 0 0 0 0 -5.6834 0.4202 -2.1532 N 0 0 0 0 0 0 -6.4752 0.5260 -2.7637 H 0 0 0 0 0 0 -4.9901 1.4339 -1.6125 C 0 0 0 0 0 0 -5.2471 2.6198 -1.8087 O 0 0 0 0 0 0 3.2560 3.0355 3.3112 H 0 0 0 0 0 0 2.8239 4.5131 2.4599 H 0 0 0 0 0 0 2.0436 4.1030 4.0079 H 0 0 0 0 0 0 0.7821 5.6205 2.7144 H 0 0 0 0 0 0 -1.3300 6.6489 2.0188 H 0 0 0 0 0 0 -3.0789 5.3067 0.9094 H 0 0 0 0 0 0 0.3838 0.1589 -0.1248 H 0 0 0 0 0 0 1.3603 1.5901 0.1956 H 0 0 0 0 0 0 -0.0482 1.6939 -0.8735 H 0 0 0 0 0 0 -4.0118 3.2634 0.2189 H 0 0 0 0 0 0 -2.3592 -1.2354 0.1712 H 0 0 0 0 0 0 -2.9014 -3.6293 -0.3852 H 0 0 0 0 0 0 -4.8469 -4.1721 -1.8408 H 0 0 0 0 0 0 -6.2885 -2.3397 -2.7721 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 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00349381 > 49.8529 > 0.00011153 > 1 > ZINC00349381-700 $$$$ ZINC00351100 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.6572 1.4853 0.0945 C 0 0 0 0 0 0 1.3190 2.2084 0.0491 C 0 0 0 0 0 0 1.2856 3.5064 -0.0423 N 0 0 0 0 0 0 0.0046 4.0135 -0.0673 C 0 0 0 0 0 0 -1.1852 3.3261 -0.0150 C 0 0 0 0 0 0 -2.3423 4.1788 -0.0643 C 0 0 0 0 0 0 -1.9860 5.5020 -0.1370 C 0 0 0 0 0 0 -0.2609 5.7302 -0.1681 S 0 0 0 0 0 0 -3.7213 3.6937 -0.0300 C 0 0 0 0 0 0 -4.2335 2.8993 -1.0760 C 0 0 0 0 0 0 -5.5703 2.4575 -1.0438 C 0 0 0 0 0 0 -6.4133 2.8122 0.0318 C 0 0 0 0 0 0 -5.9020 3.6158 1.0730 C 0 0 0 0 0 0 -4.5644 4.0561 1.0397 C 0 0 0 0 0 0 -7.8578 2.3335 0.0756 C 0 0 0 0 0 0 -8.6700 2.8867 -1.1049 C 0 0 0 0 0 0 -7.9395 0.8019 0.1542 C 0 0 0 0 0 0 -1.0865 1.8355 0.0963 C 0 0 0 0 0 0 -2.0662 1.0886 0.1648 O 0 0 0 0 0 0 0.1847 1.3553 0.1132 N 0 0 0 0 0 0 0.3460 -0.0363 0.2002 N 0 0 0 0 0 0 2.7682 0.8256 -0.7659 H 0 0 0 0 0 0 3.4786 2.2020 0.0756 H 0 0 0 0 0 0 2.7483 0.8991 1.0093 H 0 0 0 0 0 0 -2.6425 6.3580 -0.1850 H 0 0 0 0 0 0 -3.5967 2.6202 -1.9022 H 0 0 0 0 0 0 -5.9436 1.8415 -1.8483 H 0 0 0 0 0 0 -6.5308 3.8976 1.9047 H 0 0 0 0 0 0 -4.1814 4.6695 1.8420 H 0 0 0 0 0 0 -8.3096 2.7259 0.9880 H 0 0 0 0 0 0 -9.7163 2.5883 -1.0364 H 0 0 0 0 0 0 -8.6389 3.9766 -1.1211 H 0 0 0 0 0 0 -8.2865 2.5303 -2.0610 H 0 0 0 0 0 0 -7.3945 0.4281 1.0218 H 0 0 0 0 0 0 -8.9728 0.4667 0.2451 H 0 0 0 0 0 0 -7.5147 0.3286 -0.7312 H 0 0 0 0 0 0 -0.5244 -0.4118 0.5795 H 0 0 0 0 0 0 0.4437 -0.4100 -0.7411 H 0 0 0 0 0 0 1 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 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 18 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 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 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00351100 > 13.9718 > 5.98633e-05 > 1 > ZINC00351100-701 $$$$ ZINC00354239 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.4793 7.1495 -1.4436 C 0 0 0 0 0 0 -4.7517 5.7923 -1.4332 C 0 0 0 0 0 0 -4.5700 5.2471 0.0111 C 0 0 0 0 0 0 -4.8907 3.7225 0.0129 C 0 0 2 0 0 0 -5.6614 3.5708 -1.2846 C 0 0 0 0 0 0 -5.5801 4.7099 -2.0807 C 0 0 0 0 0 0 -6.2200 4.7670 -3.3329 C 0 0 0 0 0 0 -6.9578 3.6447 -3.7664 C 0 0 0 0 0 0 -7.0476 2.4890 -2.9561 C 0 0 0 0 0 0 -6.3991 2.4458 -1.7031 C 0 0 0 0 0 0 -7.7479 1.4291 -3.3801 N 0 0 0 0 0 0 -5.7930 3.3354 1.2042 C 0 0 0 0 0 0 -3.5792 2.9148 0.0389 C 0 0 0 0 0 0 -3.1198 2.1810 -1.0829 C 0 0 0 0 0 0 -1.9100 1.4622 -1.0307 C 0 0 0 0 0 0 -1.1346 1.4677 0.1430 C 0 0 0 0 0 0 -1.5708 2.1999 1.2620 C 0 0 0 0 0 0 -2.7807 2.9182 1.2071 C 0 0 0 0 0 0 0.0155 0.7833 0.1931 N 0 0 0 0 0 0 -3.3946 5.9138 -2.1476 C 0 0 0 0 0 0 -4.9079 7.9073 -0.9069 H 0 0 0 0 0 0 -5.6322 7.5136 -2.4597 H 0 0 0 0 0 0 -6.4604 7.0781 -0.9726 H 0 0 0 0 0 0 -5.3152 5.7383 0.6378 H 0 0 0 0 0 0 -3.6085 5.5006 0.4586 H 0 0 0 0 0 0 -6.1500 5.6491 -3.9511 H 0 0 0 0 0 0 -7.4535 3.6812 -4.7251 H 0 0 0 0 0 0 -6.4516 1.5694 -1.0748 H 0 0 0 0 0 0 -8.1175 1.3913 -4.3185 H 0 0 0 0 0 0 -7.7241 0.5560 -2.8743 H 0 0 0 0 0 0 -5.3319 3.5648 2.1637 H 0 0 0 0 0 0 -6.7424 3.8708 1.1678 H 0 0 0 0 0 0 -6.0198 2.2692 1.1966 H 0 0 0 0 0 0 -3.6794 2.1617 -2.0059 H 0 0 0 0 0 0 -1.5862 0.9132 -1.9025 H 0 0 0 0 0 0 -0.9833 2.2222 2.1679 H 0 0 0 0 0 0 -3.0866 3.4824 2.0746 H 0 0 0 0 0 0 0.2887 0.1696 -0.5604 H 0 0 0 0 0 0 0.5278 0.6850 1.0571 H 0 0 0 0 0 0 -2.8540 4.9666 -2.1357 H 0 0 0 0 0 0 -3.5197 6.2043 -3.1910 H 0 0 0 0 0 0 -2.7592 6.6597 -1.6699 H 0 0 0 0 0 0 1 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 12 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 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 11 1 0 0 0 10 28 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 12 33 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 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00354239 > 4_R_5_13_3_12 > 4.33722 > 9.33499e-05 > 1 > 4_R_5_13_3_12 > 4_R_5_13_3_12 > ZINC00354239-702 $$$$ ZINC00354622 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4845 1.1370 3.7680 C 0 0 0 0 0 0 -0.9995 1.3488 3.4422 C 0 0 0 0 0 0 -1.3051 2.7356 3.3851 O 0 0 0 0 0 0 -1.1502 3.4259 2.2279 C 0 0 0 0 0 0 -0.7977 2.8899 1.1740 O 0 0 0 0 0 0 -1.4355 4.8925 2.3483 C 0 0 0 0 0 0 -2.2903 5.4294 3.2833 C 0 0 0 0 0 0 -2.5743 6.7794 3.3692 O 0 0 0 0 0 0 -2.0290 7.5846 2.4093 C 0 0 0 0 0 0 -1.1323 7.1591 1.4100 C 0 0 0 0 0 0 -0.8550 8.2958 0.7038 C 0 0 0 0 0 0 -1.5871 9.3003 1.3075 N 0 0 0 0 0 0 -2.3164 8.8730 2.3613 N 0 0 0 0 0 0 -1.5949 10.2704 1.0220 H 0 0 0 0 0 0 0.0384 8.5345 -0.4662 C 0 0 0 0 0 0 -0.6697 5.7371 1.3057 C 0 0 1 0 0 0 -0.9341 5.3519 0.3199 H 0 0 0 0 0 0 0.8481 5.6744 1.4642 C 0 0 0 0 0 0 1.4635 6.1592 2.6396 C 0 0 0 0 0 0 2.8629 6.1008 2.7849 C 0 0 0 0 0 0 3.6554 5.5553 1.7568 C 0 0 0 0 0 0 3.0474 5.0683 0.5837 C 0 0 0 0 0 0 1.6479 5.1283 0.4375 C 0 0 0 0 0 0 -3.0086 4.7358 4.2449 N 0 0 0 0 0 0 0.7157 0.0751 3.8483 H 0 0 0 0 0 0 0.7510 1.6113 4.7126 H 0 0 0 0 0 0 1.1224 1.5573 2.9895 H 0 0 0 0 0 0 -1.2680 0.8461 2.5115 H 0 0 0 0 0 0 -1.6109 0.8984 4.2241 H 0 0 0 0 0 0 0.0822 7.6517 -1.1043 H 0 0 0 0 0 0 -0.3129 9.3696 -1.0721 H 0 0 0 0 0 0 1.0533 8.7541 -0.1336 H 0 0 0 0 0 0 0.8595 6.5819 3.4303 H 0 0 0 0 0 0 3.3272 6.4752 3.6856 H 0 0 0 0 0 0 4.7289 5.5086 1.8688 H 0 0 0 0 0 0 3.6539 4.6448 -0.2036 H 0 0 0 0 0 0 1.1891 4.7431 -0.4618 H 0 0 0 0 0 0 -2.7590 3.7794 4.4628 H 0 0 0 0 0 0 -3.4955 5.2409 4.9719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00354622 > 16_R_6_10_18_17 > 48.1442 > 8.96474e-05 > 1 > 16_R_6_10_18_17 > 16_R_6_10_18_17 > ZINC00354622-703 $$$$ ZINC00354625 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.8443 -0.4556 5.1657 C 0 0 0 0 0 0 1.6846 -1.9698 4.9790 C 0 0 0 0 0 0 2.1313 -2.3634 3.6885 O 0 0 0 0 0 0 1.2829 -2.3372 2.6305 C 0 0 0 0 0 0 0.0925 -2.0312 2.7381 O 0 0 0 0 0 0 1.9225 -2.7025 1.3251 C 0 0 0 0 0 0 3.0261 -3.5172 1.2175 C 0 0 0 0 0 0 3.5925 -3.8765 0.0089 O 0 0 0 0 0 0 2.9503 -3.4541 -1.1207 C 0 0 0 0 0 0 1.8236 -2.6093 -1.1430 C 0 0 0 0 0 0 1.5476 -2.4554 -2.4726 C 0 0 0 0 0 0 2.4989 -3.2012 -3.1420 N 0 0 0 0 0 0 3.3701 -3.8230 -2.3176 N 0 0 0 0 0 0 2.5717 -3.2897 -4.1467 H 0 0 0 0 0 0 0.4938 -1.6672 -3.1743 C 0 0 0 0 0 0 1.2062 -2.0691 0.1116 C 0 0 2 0 0 0 0.1618 -2.3815 0.1531 H 0 0 0 0 0 0 1.2599 -0.5428 0.0984 C 0 0 0 0 0 0 0.0699 0.2110 0.1875 C 0 0 0 0 0 0 0.1188 1.6185 0.1774 C 0 0 0 0 0 0 1.3575 2.2805 0.0768 C 0 0 0 0 0 0 2.5482 1.5341 -0.0119 C 0 0 0 0 0 0 2.4997 0.1268 -0.0000 C 0 0 0 0 0 0 3.7173 -4.1185 2.2578 N 0 0 0 0 0 0 2.8813 -0.1497 5.0266 H 0 0 0 0 0 0 1.2327 0.0961 4.4508 H 0 0 0 0 0 0 1.5366 -0.1542 6.1669 H 0 0 0 0 0 0 0.6509 -2.2749 5.1498 H 0 0 0 0 0 0 2.2877 -2.4929 5.7211 H 0 0 0 0 0 0 0.8332 -0.6460 -3.3494 H 0 0 0 0 0 0 0.2361 -2.1129 -4.1349 H 0 0 0 0 0 0 -0.4142 -1.6165 -2.5733 H 0 0 0 0 0 0 -0.8843 -0.2885 0.2751 H 0 0 0 0 0 0 -0.7950 2.1901 0.2507 H 0 0 0 0 0 0 1.3947 3.3601 0.0696 H 0 0 0 0 0 0 3.4997 2.0398 -0.0894 H 0 0 0 0 0 0 3.4163 -0.4419 -0.0716 H 0 0 0 0 0 0 3.5744 -3.7951 3.2063 H 0 0 0 0 0 0 4.5975 -4.5804 2.0775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00354625 > 16_S_6_10_18_17 > 48.1442 > 0.000128087 > 1 > 16_S_6_10_18_17 > 16_S_6_10_18_17 > ZINC00354625-704 $$$$ ZINC00357998 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0070 2.7553 -6.6261 C 0 0 0 0 0 0 -2.0353 4.0696 -5.9223 C 0 0 0 0 0 0 -1.7017 5.3026 -6.4204 C 0 0 0 0 0 0 -1.8456 6.3508 -5.4636 C 0 0 0 0 0 0 -2.2703 5.9087 -4.2369 C 0 0 0 0 0 0 -2.5430 4.1802 -4.2573 S 0 0 0 0 0 0 -2.5434 6.7284 -3.0570 C 0 0 0 0 0 0 -2.3355 6.4897 -1.8196 N 0 0 0 0 0 0 -1.6310 5.3759 -1.4143 C 0 0 0 0 0 0 -2.0382 4.2645 -0.6895 C 0 0 0 0 0 0 -0.9743 3.3127 -0.4969 C 0 0 0 0 0 0 0.2187 3.7397 -1.0226 C 0 0 0 0 0 0 0.0810 5.2951 -1.7736 S 0 0 0 0 0 0 1.5154 3.0032 -0.9641 C 0 0 0 0 0 0 1.4935 1.9099 0.1157 C 0 0 0 0 0 0 0.1820 1.1054 0.0615 C 0 0 0 0 0 0 -1.0695 1.9933 0.2344 C 0 0 0 0 0 0 -3.4385 4.0557 -0.1822 C 0 0 0 0 0 0 -3.9384 2.9589 0.0450 O 0 0 0 0 0 0 -4.1109 5.1662 0.0839 N 0 0 0 0 0 0 -1.4077 2.0334 -6.0706 H 0 0 0 0 0 0 -3.0139 2.3497 -6.7268 H 0 0 0 0 0 0 -1.5794 2.8495 -7.6244 H 0 0 0 0 0 0 -1.3637 5.4889 -7.4297 H 0 0 0 0 0 0 -1.6263 7.3807 -5.7042 H 0 0 0 0 0 0 -2.9987 7.6915 -3.3018 H 0 0 0 0 0 0 2.3363 3.6966 -0.7784 H 0 0 0 0 0 0 1.7062 2.5510 -1.9379 H 0 0 0 0 0 0 2.3581 1.2543 0.0080 H 0 0 0 0 0 0 1.5768 2.3752 1.0988 H 0 0 0 0 0 0 0.1268 0.6130 -0.9103 H 0 0 0 0 0 0 0.1819 0.3092 0.8064 H 0 0 0 0 0 0 -1.2256 2.1866 1.2961 H 0 0 0 0 0 0 -1.9386 1.4261 -0.0988 H 0 0 0 0 0 0 -3.6600 6.0341 -0.1760 H 0 0 0 0 0 0 -5.0463 5.1108 0.4452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00357998 > 5.2451 > 0.000223135 > 1 > ZINC00357998-705 $$$$ ZINC00358181 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2164 4.2073 -6.2863 C 0 0 0 0 0 0 -2.4426 3.6567 -5.0114 C 0 0 0 0 0 0 -2.5069 4.4961 -3.8822 C 0 0 0 0 0 0 -2.3353 5.8952 -4.0095 C 0 0 0 0 0 0 -2.1230 6.4353 -5.2979 C 0 0 0 0 0 0 -2.0592 5.5983 -6.4296 C 0 0 0 0 0 0 -2.4100 6.8228 -2.8481 C 0 0 0 0 0 0 -2.0348 6.6647 -1.6369 N 0 0 0 0 0 0 -1.3095 5.5610 -1.2406 C 0 0 0 0 0 0 -1.6238 4.5567 -0.3361 C 0 0 0 0 0 0 -0.5805 3.5703 -0.2223 C 0 0 0 0 0 0 0.5168 3.8712 -0.9885 C 0 0 0 0 0 0 0.3102 5.3471 -1.8726 S 0 0 0 0 0 0 1.7745 3.0717 -1.0695 C 0 0 0 0 0 0 1.9011 2.1001 0.1145 C 0 0 0 0 0 0 0.5706 1.3712 0.3769 C 0 0 0 0 0 0 -0.5955 2.3431 0.6601 C 0 0 0 0 0 0 -2.9189 4.4828 0.4240 C 0 0 0 0 0 0 -3.4268 3.4418 0.8268 O 0 0 0 0 0 0 -3.4742 5.6532 0.7032 N 0 0 0 0 0 0 -2.1664 3.5633 -7.1527 H 0 0 0 0 0 0 -2.5689 2.5897 -4.8962 H 0 0 0 0 0 0 -2.6932 4.0534 -2.9146 H 0 0 0 0 0 0 -1.9976 7.5012 -5.4247 H 0 0 0 0 0 0 -1.8882 6.0236 -7.4081 H 0 0 0 0 0 0 -2.8639 7.7859 -3.0963 H 0 0 0 0 0 0 2.6412 3.7326 -1.1059 H 0 0 0 0 0 0 1.7740 2.5103 -2.0043 H 0 0 0 0 0 0 2.7072 1.3882 -0.0649 H 0 0 0 0 0 0 2.1746 2.6599 1.0100 H 0 0 0 0 0 0 0.3261 0.7835 -0.5089 H 0 0 0 0 0 0 0.6716 0.6589 1.1962 H 0 0 0 0 0 0 -0.5527 2.6561 1.7037 H 0 0 0 0 0 0 -1.5312 1.7951 0.5490 H 0 0 0 0 0 0 -3.0345 6.4679 0.2947 H 0 0 0 0 0 0 -4.3308 5.6883 1.2265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00358181 > 11.8485 > 7.81784e-05 > 1 > ZINC00358181-706 $$$$ ZINC00358184 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4988 11.0697 -3.8971 C 0 0 0 0 0 0 -2.6443 10.2552 -4.6636 C 0 0 0 0 0 0 -2.2180 9.0100 -4.1603 C 0 0 0 0 0 0 -2.6396 8.5664 -2.8870 C 0 0 0 0 0 0 -3.4990 9.3926 -2.1258 C 0 0 0 0 0 0 -3.9266 10.6377 -2.6277 C 0 0 0 0 0 0 -2.1792 7.2561 -2.3778 C 0 0 0 0 0 0 -2.4640 6.7833 -1.2310 N 0 0 0 0 0 0 -1.9889 5.5331 -0.8868 C 0 0 0 0 0 0 -1.3368 5.1202 0.2673 C 0 0 0 0 0 0 -1.0178 3.7161 0.2536 C 0 0 0 0 0 0 -1.4461 3.0845 -0.8854 C 0 0 0 0 0 0 -2.2474 4.1731 -1.9684 S 0 0 0 0 0 0 -1.2717 1.6360 -1.2033 C 0 0 0 0 0 0 -0.2131 0.9800 -0.3015 C 0 0 0 0 0 0 -0.3772 1.4227 1.1643 C 0 0 0 0 0 0 -0.2815 2.9542 1.3305 C 0 0 0 0 0 0 -0.9609 6.0316 1.4038 C 0 0 0 0 0 0 -0.0361 5.8190 2.1815 O 0 0 0 0 0 0 -1.7486 7.0842 1.5687 N 0 0 0 0 0 0 -3.8266 12.0247 -4.2828 H 0 0 0 0 0 0 -2.3156 10.5855 -5.6386 H 0 0 0 0 0 0 -1.5617 8.3961 -4.7608 H 0 0 0 0 0 0 -3.8376 9.0719 -1.1510 H 0 0 0 0 0 0 -4.5840 11.2606 -2.0382 H 0 0 0 0 0 0 -1.5431 6.6893 -3.0649 H 0 0 0 0 0 0 -1.0012 1.5084 -2.2520 H 0 0 0 0 0 0 -2.2282 1.1303 -1.0673 H 0 0 0 0 0 0 -0.2609 -0.1058 -0.3896 H 0 0 0 0 0 0 0.7799 1.2753 -0.6433 H 0 0 0 0 0 0 -1.3566 1.0929 1.5135 H 0 0 0 0 0 0 0.3567 0.9308 1.8032 H 0 0 0 0 0 0 0.7691 3.2470 1.3152 H 0 0 0 0 0 0 -0.6523 3.2261 2.3194 H 0 0 0 0 0 0 -2.4493 7.2313 0.8535 H 0 0 0 0 0 0 -1.5687 7.7324 2.3145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00358184 > 6.85861 > 8.61826e-05 > 1 > ZINC00358184-707 $$$$ ZINC00360098 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.2167 3.0881 0.8913 C 0 0 0 0 0 0 1.1783 1.6838 0.8432 C 0 0 0 0 0 0 -0.0523 1.0219 0.6689 C 0 0 0 0 0 0 -1.2634 1.7456 0.5415 C 0 0 0 0 0 0 -1.2080 3.1528 0.5938 C 0 0 0 0 0 0 0.0232 3.8216 0.7689 C 0 0 0 0 0 0 -2.4863 3.9602 0.5121 C 0 0 0 0 0 0 -3.6756 3.3293 -0.2870 C 0 0 0 0 0 0 -4.9644 4.0201 0.2721 C 0 0 0 0 0 0 -5.0487 5.5216 -0.0580 C 0 0 0 0 0 0 -4.9641 5.7544 -1.5726 C 0 0 0 0 0 0 -3.6788 5.1514 -2.1560 C 0 0 0 0 0 0 -3.5280 3.6585 -1.8008 C 0 0 0 0 0 0 -3.7095 1.7816 -0.1247 C 0 0 0 0 0 0 -2.5608 1.0771 0.3164 C 0 0 0 0 0 0 -2.5712 -0.2580 0.4960 N 0 0 0 0 0 0 -3.6858 -0.9068 0.2103 C 0 0 0 0 0 0 -4.7932 -0.3788 -0.2862 N 0 0 0 0 0 0 -4.8006 0.9415 -0.4621 C 0 0 0 0 0 0 -5.9254 1.3613 -1.0408 N 0 0 0 0 0 0 2.1583 3.6005 1.0264 H 0 0 0 0 0 0 2.0899 1.1118 0.9377 H 0 0 0 0 0 0 -0.0653 -0.0576 0.6259 H 0 0 0 0 0 0 0.0567 4.9004 0.8179 H 0 0 0 0 0 0 -2.7823 4.0732 1.5561 H 0 0 0 0 0 0 -2.2553 4.9698 0.1779 H 0 0 0 0 0 0 -5.8778 3.5961 -0.1280 H 0 0 0 0 0 0 -5.0388 3.8715 1.3505 H 0 0 0 0 0 0 -4.2616 6.0768 0.4523 H 0 0 0 0 0 0 -5.9886 5.9254 0.3207 H 0 0 0 0 0 0 -5.0051 6.8229 -1.7888 H 0 0 0 0 0 0 -5.8323 5.3100 -2.0613 H 0 0 0 0 0 0 -2.8146 5.7167 -1.8082 H 0 0 0 0 0 0 -3.6820 5.2666 -3.2406 H 0 0 0 0 0 0 -2.5659 3.2949 -2.1656 H 0 0 0 0 0 0 -4.2791 3.1123 -2.3707 H 0 0 0 0 0 0 -3.6791 -1.9762 0.3588 H 0 0 0 0 0 0 -5.9589 2.2749 -1.4613 H 0 0 0 0 0 0 -6.5422 0.6560 -1.4108 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 15 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 13 1 0 0 0 8 9 1 0 0 0 8 14 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 35 1 0 0 0 13 36 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 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00360098 > -61.221 > 0.000106343 > 1 > ZINC00360098-708 $$$$ ZINC00362700 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.9080 -0.8715 -0.9988 C 0 0 0 0 0 0 -6.2154 -1.1262 0.3546 C 0 0 0 0 0 0 -5.9960 -2.6487 0.4898 C 0 0 0 0 0 0 -7.1487 -0.6836 1.4986 C 0 0 0 0 0 0 -4.9040 -0.3223 0.4209 C 0 0 0 0 0 0 -4.9453 1.0869 0.3064 C 0 0 0 0 0 0 -3.7669 1.8555 0.3636 C 0 0 0 0 0 0 -2.5127 1.2329 0.5266 C 0 0 0 0 0 0 -2.4625 -0.1734 0.6592 C 0 0 0 0 0 0 -3.6427 -0.9408 0.6023 C 0 0 0 0 0 0 -1.2660 2.0689 0.5981 C 0 0 0 0 0 0 -1.3069 3.2107 1.0539 O 0 0 0 0 0 0 -0.1801 1.4920 0.0638 N 0 0 0 0 0 0 1.1598 1.9431 -0.0259 C 0 0 0 0 0 0 1.6279 3.1955 0.4388 C 0 0 0 0 0 0 2.9867 3.5370 0.2941 C 0 0 0 0 0 0 3.8828 2.6356 -0.3117 C 0 0 0 0 0 0 3.4217 1.3884 -0.7744 C 0 0 0 0 0 0 2.0630 1.0440 -0.6306 C 0 0 0 0 0 0 1.6074 -0.1672 -1.0748 O 0 0 0 0 0 0 -6.2615 -1.1564 -1.8297 H 0 0 0 0 0 0 -7.8308 -1.4453 -1.0893 H 0 0 0 0 0 0 -7.1701 0.1774 -1.1361 H 0 0 0 0 0 0 -5.5373 -2.9064 1.4452 H 0 0 0 0 0 0 -6.9405 -3.1910 0.4358 H 0 0 0 0 0 0 -5.3612 -3.0366 -0.3078 H 0 0 0 0 0 0 -7.4160 0.3706 1.4270 H 0 0 0 0 0 0 -8.0804 -1.2501 1.4961 H 0 0 0 0 0 0 -6.6761 -0.8333 2.4701 H 0 0 0 0 0 0 -5.8882 1.5965 0.1764 H 0 0 0 0 0 0 -3.8249 2.9321 0.2806 H 0 0 0 0 0 0 -1.5204 -0.6784 0.8174 H 0 0 0 0 0 0 -3.5493 -2.0102 0.7077 H 0 0 0 0 0 0 -0.3141 0.5743 -0.3342 H 0 0 0 0 0 0 0.9686 3.9101 0.9073 H 0 0 0 0 0 0 3.3392 4.4946 0.6499 H 0 0 0 0 0 0 4.9243 2.9020 -0.4206 H 0 0 0 0 0 0 4.1198 0.7061 -1.2360 H 0 0 0 0 0 0 2.2828 -0.6880 -1.4822 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 M END > ZINC00362700 > -11.2976 > 5.90381e-05 > 1 > ZINC00362700-709 $$$$ ZINC00363836 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.2408 -4.7384 1.1349 C 0 0 0 0 0 0 -4.4258 -3.5183 0.2114 C 0 0 0 0 0 0 -5.6967 -2.7707 0.6699 C 0 0 0 0 0 0 -4.6625 -4.0011 -1.2333 C 0 0 0 0 0 0 -3.1619 -2.6404 0.2603 C 0 0 0 0 0 0 -1.9193 -3.1875 -0.1367 C 0 0 0 0 0 0 -0.7419 -2.4162 -0.1035 C 0 0 0 0 0 0 -0.7790 -1.0716 0.3174 C 0 0 0 0 0 0 -2.0120 -0.5207 0.7337 C 0 0 0 0 0 0 -3.1890 -1.2944 0.7009 C 0 0 0 0 0 0 0.4871 -0.2650 0.3559 C 0 0 0 0 0 0 1.5645 -0.8040 0.6034 O 0 0 0 0 0 0 0.3311 1.0256 0.0159 N 0 0 0 0 0 0 1.2921 2.0735 -0.0369 C 0 0 0 0 0 0 0.9238 3.2523 -0.7212 C 0 0 0 0 0 0 1.8150 4.3397 -0.8029 C 0 0 0 0 0 0 3.0820 4.2607 -0.1960 C 0 0 0 0 0 0 3.4576 3.0953 0.4958 C 0 0 0 0 0 0 2.5665 2.0062 0.5806 C 0 0 0 0 0 0 4.6865 3.0312 1.0835 O 0 0 0 0 0 0 -4.0512 -4.4269 2.1629 H 0 0 0 0 0 0 -5.1283 -5.3719 1.1426 H 0 0 0 0 0 0 -3.4043 -5.3652 0.8264 H 0 0 0 0 0 0 -5.9040 -1.9045 0.0404 H 0 0 0 0 0 0 -6.5746 -3.4158 0.6206 H 0 0 0 0 0 0 -5.6131 -2.4290 1.7023 H 0 0 0 0 0 0 -3.8380 -4.6095 -1.6045 H 0 0 0 0 0 0 -5.5652 -4.6081 -1.3084 H 0 0 0 0 0 0 -4.7768 -3.1575 -1.9151 H 0 0 0 0 0 0 -1.8559 -4.2130 -0.4687 H 0 0 0 0 0 0 0.1975 -2.8593 -0.4048 H 0 0 0 0 0 0 -2.0671 0.4950 1.0976 H 0 0 0 0 0 0 -4.1045 -0.8281 1.0296 H 0 0 0 0 0 0 -0.6025 1.2606 -0.2777 H 0 0 0 0 0 0 -0.0435 3.3338 -1.1958 H 0 0 0 0 0 0 1.5287 5.2366 -1.3323 H 0 0 0 0 0 0 3.7668 5.0943 -0.2590 H 0 0 0 0 0 0 2.8720 1.1287 1.1291 H 0 0 0 0 0 0 4.8678 2.1946 1.4846 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00363836 > 7.22402 > 9.6839e-05 > 1 > ZINC00363836-710 $$$$ ZINC00364397 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.5516 4.8970 0.0523 C 0 0 0 0 0 0 3.4617 3.8423 0.0521 C 0 0 0 0 0 0 2.3908 3.9308 0.9638 C 0 0 0 0 0 0 1.3786 2.9524 0.9670 C 0 0 0 0 0 0 1.4249 1.8696 0.0634 C 0 0 0 0 0 0 2.4982 1.7897 -0.8582 C 0 0 0 0 0 0 3.5128 2.7682 -0.8604 C 0 0 0 0 0 0 4.5449 2.6766 -1.7493 O 0 0 0 0 0 0 0.3567 0.9313 0.1181 N 0 0 0 0 0 0 0.2633 -0.2952 -0.4228 C 0 0 0 0 0 0 1.1743 -0.8822 -1.0041 O 0 0 0 0 0 0 -1.0475 -0.9831 -0.1700 C 0 0 0 0 0 0 -2.2652 -0.2662 -0.1795 C 0 0 0 0 0 0 -3.4875 -0.9285 0.0493 C 0 0 0 0 0 0 -3.5246 -2.3249 0.2839 C 0 0 0 0 0 0 -2.3019 -3.0359 0.2730 C 0 0 0 0 0 0 -1.0795 -2.3760 0.0434 C 0 0 0 0 0 0 -4.8398 -3.0846 0.5366 C 0 0 0 0 0 0 -4.7819 -3.7707 1.9158 C 0 0 0 0 0 0 -6.0795 -2.1640 0.5226 C 0 0 0 0 0 0 -5.0360 -4.1518 -0.5582 C 0 0 0 0 0 0 4.6002 5.3847 -0.9216 H 0 0 0 0 0 0 4.3761 5.6604 0.8100 H 0 0 0 0 0 0 5.5191 4.4345 0.2489 H 0 0 0 0 0 0 2.3415 4.7500 1.6660 H 0 0 0 0 0 0 0.5693 3.0423 1.6770 H 0 0 0 0 0 0 2.5533 0.9862 -1.5760 H 0 0 0 0 0 0 4.5091 1.8968 -2.2818 H 0 0 0 0 0 0 -0.4427 1.1970 0.6689 H 0 0 0 0 0 0 -2.2779 0.7958 -0.3778 H 0 0 0 0 0 0 -4.3892 -0.3366 0.0313 H 0 0 0 0 0 0 -2.2897 -4.1031 0.4374 H 0 0 0 0 0 0 -0.1585 -2.9427 0.0324 H 0 0 0 0 0 0 -4.6228 -3.0410 2.7105 H 0 0 0 0 0 0 -5.7091 -4.3001 2.1374 H 0 0 0 0 0 0 -3.9755 -4.5011 1.9789 H 0 0 0 0 0 0 -6.2035 -1.6694 -0.4415 H 0 0 0 0 0 0 -6.9937 -2.7289 0.7079 H 0 0 0 0 0 0 -6.0196 -1.3955 1.2941 H 0 0 0 0 0 0 -4.2353 -4.8912 -0.5605 H 0 0 0 0 0 0 -5.9717 -4.6952 -0.4233 H 0 0 0 0 0 0 -5.0607 -3.6970 -1.5492 H 0 0 0 0 0 0 1 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 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 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 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 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 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00364397 > 1.95176 > 9.65896e-05 > 1 > ZINC00364397-711 $$$$ ZINC00364511 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7856 3.3055 -1.5878 C 0 0 0 0 0 0 2.4125 3.1896 -0.0980 C 0 0 0 0 0 0 1.4169 4.3086 0.2611 C 0 0 0 0 0 0 3.6949 3.4146 0.7292 C 0 0 0 0 0 0 1.8012 1.8386 0.1821 C 0 0 0 0 0 0 2.2462 0.8582 1.0426 C 0 0 0 0 0 0 1.4454 -0.2851 1.0742 N 0 0 0 0 0 0 0.4084 -0.1968 0.2408 C 0 0 0 0 0 0 0.3333 1.3264 -0.6262 S 0 0 0 0 0 0 -0.5761 -1.1976 0.0725 N 0 0 0 0 0 0 -0.5960 -2.4573 0.5382 C 0 0 0 0 0 0 0.3449 -3.0244 1.0957 O 0 0 0 0 0 0 -1.8495 -3.2272 0.2053 C 0 0 0 0 0 0 -3.1032 -2.5660 0.2014 C 0 0 0 0 0 0 -4.2860 -3.2628 -0.1128 C 0 0 0 0 0 0 -4.2327 -4.6341 -0.4189 C 0 0 0 0 0 0 -2.9992 -5.3094 -0.3959 C 0 0 0 0 0 0 -1.8128 -4.6212 -0.0757 C 0 0 0 0 0 0 -0.6506 -5.3393 -0.0472 O 0 0 0 0 0 0 1.9115 3.2160 -2.2333 H 0 0 0 0 0 0 3.2517 4.2661 -1.8103 H 0 0 0 0 0 0 3.4887 2.5248 -1.8811 H 0 0 0 0 0 0 1.1257 4.2568 1.3110 H 0 0 0 0 0 0 1.8460 5.2963 0.0887 H 0 0 0 0 0 0 0.5053 4.2468 -0.3338 H 0 0 0 0 0 0 4.4556 2.6664 0.5023 H 0 0 0 0 0 0 4.1352 4.3914 0.5252 H 0 0 0 0 0 0 3.4948 3.3706 1.8006 H 0 0 0 0 0 0 3.1211 0.8855 1.6758 H 0 0 0 0 0 0 -1.3729 -0.9340 -0.4810 H 0 0 0 0 0 0 -3.1758 -1.5182 0.4533 H 0 0 0 0 0 0 -5.2365 -2.7480 -0.1132 H 0 0 0 0 0 0 -5.1372 -5.1736 -0.6593 H 0 0 0 0 0 0 -2.9610 -6.3666 -0.6165 H 0 0 0 0 0 0 0.0502 -4.8470 0.3731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC00364511 > 0.413739 > 9.95527e-05 > 1 > ZINC00364511-712 $$$$ ZINC00365219 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7118 2.1402 -0.0474 C 0 0 0 0 0 0 4.5067 2.0437 -1.2062 C 0 0 0 0 0 0 4.0361 1.3292 -2.3259 C 0 0 0 0 0 0 2.7713 0.7120 -2.2881 C 0 0 0 0 0 0 1.9708 0.8066 -1.1308 C 0 0 0 0 0 0 2.4445 1.5236 -0.0044 C 0 0 0 0 0 0 1.6467 1.6146 1.1540 C 0 0 0 0 0 0 0.3818 0.9967 1.1906 C 0 0 0 0 0 0 -0.1024 0.2918 0.0647 C 0 0 0 0 0 0 0.7026 0.1913 -1.0884 C 0 0 0 0 0 0 -1.3203 -0.3447 0.0782 O 0 0 0 0 0 0 -2.4639 0.3485 0.2801 C 0 0 0 0 0 0 -2.5502 1.5636 0.4673 O 0 0 0 0 0 0 -3.7034 -0.5603 0.2544 C 0 0 0 0 0 0 -3.8987 -1.2049 -1.1360 C 0 0 0 0 0 0 -5.1235 -2.1353 -1.1592 C 0 0 0 0 0 0 -6.3954 -1.3958 -0.7158 C 0 0 0 0 0 0 -6.2108 -0.7554 0.6687 C 0 0 0 0 0 0 -4.9894 0.1787 0.6900 C 0 0 0 0 0 0 4.7987 1.2295 -3.4518 O 0 0 0 0 0 0 4.0797 2.6894 0.8068 H 0 0 0 0 0 0 5.4748 2.5217 -1.2232 H 0 0 0 0 0 0 2.4199 0.1676 -3.1524 H 0 0 0 0 0 0 1.9983 2.1575 2.0191 H 0 0 0 0 0 0 -0.2223 1.0718 2.0830 H 0 0 0 0 0 0 0.3392 -0.3591 -1.9436 H 0 0 0 0 0 0 -3.5132 -1.3564 0.9746 H 0 0 0 0 0 0 -4.0195 -0.4246 -1.8894 H 0 0 0 0 0 0 -3.0112 -1.7714 -1.4218 H 0 0 0 0 0 0 -4.9479 -2.9881 -0.5018 H 0 0 0 0 0 0 -5.2615 -2.5433 -2.1613 H 0 0 0 0 0 0 -7.2404 -2.0853 -0.6977 H 0 0 0 0 0 0 -6.6441 -0.6240 -1.4459 H 0 0 0 0 0 0 -6.0892 -1.5357 1.4213 H 0 0 0 0 0 0 -7.1080 -0.1996 0.9439 H 0 0 0 0 0 0 -4.8621 0.5934 1.6911 H 0 0 0 0 0 0 -5.1715 1.0282 0.0293 H 0 0 0 0 0 0 5.6265 1.6804 -3.3938 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 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 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00365219 > 20.51 > 8.56743e-05 > 1 > ZINC00365219-713 $$$$ ZINC00365445 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.5884 -2.7204 -2.6418 C 0 0 0 0 0 0 -1.6289 -1.5224 -2.7423 C 0 0 0 0 0 0 -1.4393 -0.7516 -1.4125 C 0 0 1 0 0 0 -2.4134 -0.3389 -1.1472 H 0 0 0 0 0 0 -0.9926 -1.6573 -0.2580 C 0 0 0 0 0 0 0.1661 -2.4598 -0.3732 C 0 0 0 0 0 0 0.5787 -3.2720 0.7002 C 0 0 0 0 0 0 -0.1645 -3.2915 1.8953 C 0 0 0 0 0 0 -1.3221 -2.4998 2.0157 C 0 0 0 0 0 0 -1.7355 -1.6863 0.9431 C 0 0 0 0 0 0 -0.5157 0.4791 -1.5752 C 0 0 0 0 0 0 -0.5525 1.1266 -2.6204 O 0 0 0 0 0 0 0.2845 0.7758 -0.5344 N 0 0 0 0 0 0 1.2384 1.8181 -0.3754 C 0 0 0 0 0 0 1.2808 2.9794 -1.1834 C 0 0 0 0 0 0 2.2505 3.9733 -0.9494 C 0 0 0 0 0 0 3.1861 3.8284 0.0952 C 0 0 0 0 0 0 3.1405 2.6770 0.9096 C 0 0 0 0 0 0 2.1709 1.6834 0.6753 C 0 0 0 0 0 0 4.0299 2.5121 1.9303 O 0 0 0 0 0 0 4.2251 4.9081 0.3335 C 0 0 0 0 0 0 -2.7191 -3.1937 -3.6151 H 0 0 0 0 0 0 -2.2133 -3.4809 -1.9562 H 0 0 0 0 0 0 -3.5722 -2.4088 -2.2901 H 0 0 0 0 0 0 -2.0069 -0.8399 -3.5053 H 0 0 0 0 0 0 -0.6629 -1.8685 -3.1112 H 0 0 0 0 0 0 0.7477 -2.4527 -1.2845 H 0 0 0 0 0 0 1.4659 -3.8819 0.6059 H 0 0 0 0 0 0 0.1515 -3.9165 2.7184 H 0 0 0 0 0 0 -1.8949 -2.5180 2.9318 H 0 0 0 0 0 0 -2.6272 -1.0849 1.0507 H 0 0 0 0 0 0 0.2367 0.0985 0.2143 H 0 0 0 0 0 0 0.5760 3.1352 -1.9863 H 0 0 0 0 0 0 2.2663 4.8497 -1.5806 H 0 0 0 0 0 0 2.1551 0.8102 1.3112 H 0 0 0 0 0 0 4.6427 3.2266 1.9984 H 0 0 0 0 0 0 5.2300 4.4984 0.2281 H 0 0 0 0 0 0 4.1198 5.7245 -0.3816 H 0 0 0 0 0 0 4.1178 5.3245 1.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 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 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 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 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 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 21 39 1 0 0 0 M END > ZINC00365445 > 3_S_11_5_2_4 > 12.6104 > 6.37613e-05 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC00365445-714 $$$$ ZINC00365447 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.3521 3.3882 -2.6488 C 0 0 0 0 0 0 -3.5051 4.4148 -1.8768 C 0 0 0 0 0 0 -2.8840 3.8839 -0.5593 C 0 0 2 0 0 0 -3.6161 3.2200 -0.0982 H 0 0 0 0 0 0 -2.6257 5.0258 0.4294 C 0 0 0 0 0 0 -1.8298 6.1344 0.0593 C 0 0 0 0 0 0 -1.5806 7.1699 0.9801 C 0 0 0 0 0 0 -2.1276 7.1078 2.2756 C 0 0 0 0 0 0 -2.9262 6.0104 2.6492 C 0 0 0 0 0 0 -3.1759 4.9736 1.7296 C 0 0 0 0 0 0 -1.6097 3.0271 -0.7673 C 0 0 0 0 0 0 -1.4621 2.3857 -1.8061 O 0 0 0 0 0 0 -0.7143 3.0363 0.2379 N 0 0 0 0 0 0 0.5372 2.3717 0.3566 C 0 0 0 0 0 0 1.4260 2.8484 1.3429 C 0 0 0 0 0 0 2.6782 2.2342 1.5344 C 0 0 0 0 0 0 3.0557 1.1297 0.7448 C 0 0 0 0 0 0 2.1698 0.6403 -0.2376 C 0 0 0 0 0 0 0.9154 1.2544 -0.4275 C 0 0 0 0 0 0 2.5256 -0.4315 -1.0048 O 0 0 0 0 0 0 4.4061 0.4711 0.9519 C 0 0 0 0 0 0 -4.7900 3.8409 -3.5386 H 0 0 0 0 0 0 -3.7571 2.5363 -2.9784 H 0 0 0 0 0 0 -5.1697 3.0075 -2.0363 H 0 0 0 0 0 0 -4.1567 5.2575 -1.6427 H 0 0 0 0 0 0 -2.7248 4.8145 -2.5262 H 0 0 0 0 0 0 -1.4019 6.1925 -0.9319 H 0 0 0 0 0 0 -0.9707 8.0140 0.6910 H 0 0 0 0 0 0 -1.9386 7.9045 2.9809 H 0 0 0 0 0 0 -3.3509 5.9661 3.6420 H 0 0 0 0 0 0 -3.7935 4.1392 2.0313 H 0 0 0 0 0 0 -0.9473 3.6843 0.9770 H 0 0 0 0 0 0 1.1584 3.6948 1.9591 H 0 0 0 0 0 0 3.3479 2.6162 2.2908 H 0 0 0 0 0 0 0.2488 0.8525 -1.1742 H 0 0 0 0 0 0 1.8815 -0.6445 -1.6625 H 0 0 0 0 0 0 4.9883 0.5150 0.0313 H 0 0 0 0 0 0 4.9767 0.9580 1.7424 H 0 0 0 0 0 0 4.2735 -0.5773 1.2200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 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 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 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 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 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 21 39 1 0 0 0 M END > ZINC00365447 > 3_R_11_5_2_4 > 12.9145 > 8.20725e-05 > 1 > 3_R_11_5_2_4 > 3_R_11_5_2_4 > ZINC00365447-715 $$$$ ZINC00366655 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7266 -0.2629 -3.2731 C 0 0 0 0 0 0 4.0497 -0.1399 -2.5945 C 0 0 0 0 0 0 4.4226 -0.3345 -1.2920 C 0 0 0 0 0 0 5.8156 -0.0825 -1.2895 C 0 0 0 0 0 0 6.2839 0.2798 -2.4722 N 0 0 0 0 0 0 5.2468 0.4604 -4.2493 H 0 0 0 0 0 0 5.1940 0.2372 -3.2642 N 0 0 0 0 0 0 6.7081 -0.2028 -0.0941 C 0 0 0 0 0 0 6.0176 -0.9329 1.0955 C 0 0 2 0 0 0 4.4923 -0.5483 1.2325 C 0 0 1 0 0 0 4.5013 0.5273 1.4060 H 0 0 0 0 0 0 3.6433 -0.7447 -0.0646 C 0 0 1 0 0 0 3.4102 -1.8073 -0.1539 H 0 0 0 0 0 0 2.3275 0.0324 0.0046 C 0 0 0 0 0 0 1.1084 -0.6580 0.1755 C 0 0 0 0 0 0 -0.1066 0.0506 0.2455 C 0 0 0 0 0 0 -0.1107 1.4549 0.1444 C 0 0 0 0 0 0 1.1017 2.1509 -0.0239 C 0 0 0 0 0 0 2.3169 1.4424 -0.0912 C 0 0 0 0 0 0 3.7808 -1.1442 2.4697 C 0 0 0 0 0 0 3.1340 -2.1905 2.4224 O 0 0 0 0 0 0 3.8610 -0.3656 3.7779 C 0 0 0 0 0 0 6.8336 -0.6502 2.3756 C 0 0 0 0 0 0 6.1463 -2.3302 0.8760 O 0 0 0 0 0 0 2.1564 -1.0930 -2.8556 H 0 0 0 0 0 0 2.1391 0.6452 -3.1362 H 0 0 0 0 0 0 2.8407 -0.4398 -4.3423 H 0 0 0 0 0 0 6.9769 0.8078 0.2152 H 0 0 0 0 0 0 7.6478 -0.6850 -0.3654 H 0 0 0 0 0 0 1.1042 -1.7356 0.2649 H 0 0 0 0 0 0 -1.0350 -0.4853 0.3804 H 0 0 0 0 0 0 -1.0433 1.9976 0.1981 H 0 0 0 0 0 0 1.0998 3.2283 -0.1029 H 0 0 0 0 0 0 3.2431 1.9819 -0.2285 H 0 0 0 0 0 0 2.8562 -0.1233 4.1234 H 0 0 0 0 0 0 4.3515 -0.9702 4.5401 H 0 0 0 0 0 0 4.4177 0.5621 3.6532 H 0 0 0 0 0 0 6.5101 -1.2657 3.2157 H 0 0 0 0 0 0 7.8939 -0.8580 2.2264 H 0 0 0 0 0 0 6.7492 0.3946 2.6767 H 0 0 0 0 0 0 7.0131 -2.5267 0.5528 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 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 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 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 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 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00366655 > 9_S_24_10_8_23 > 10_R_20_9_12_11 > 12_S_3_14_10_13 > 30.4813 > 8.06705e-05 > 1 > 9_S_24_10_8_23 > 10_R_20_9_12_11 > 12_S_3_14_10_13 > 9_S_24_10_8_23 > 10_R_20_9_12_11 > 12_S_3_14_10_13 > ZINC00366655-716 $$$$ ZINC00367769 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.5051 5.2536 2.8133 C 0 0 0 0 0 0 -3.2160 4.4147 2.8327 C 0 0 0 0 0 0 -2.8087 3.8491 1.4493 C 0 0 1 0 0 0 -3.6058 3.1727 1.1389 H 0 0 0 0 0 0 -2.6868 4.9401 0.3788 C 0 0 0 0 0 0 -1.8124 6.0366 0.5593 C 0 0 0 0 0 0 -1.7001 7.0282 -0.4338 C 0 0 0 0 0 0 -2.4624 6.9338 -1.6133 C 0 0 0 0 0 0 -3.3380 5.8473 -1.7986 C 0 0 0 0 0 0 -3.4508 4.8545 -0.8063 C 0 0 0 0 0 0 -1.5425 2.9628 1.5247 C 0 0 0 0 0 0 -1.3173 2.3180 2.5484 O 0 0 0 0 0 0 -0.7591 2.9360 0.4338 N 0 0 0 0 0 0 0.4501 2.2457 0.1685 C 0 0 0 0 0 0 1.0672 1.3223 1.0458 C 0 0 0 0 0 0 2.2742 0.6924 0.6777 C 0 0 0 0 0 0 2.8647 0.9793 -0.5697 C 0 0 0 0 0 0 2.2526 1.8945 -1.4466 C 0 0 0 0 0 0 1.0482 2.5248 -1.0780 C 0 0 0 0 0 0 0.4474 3.4128 -1.9274 O 0 0 0 0 0 0 2.9285 -0.2958 1.6213 C 0 0 0 0 0 0 -4.7666 5.5838 3.8188 H 0 0 0 0 0 0 -4.3964 6.1447 2.1943 H 0 0 0 0 0 0 -5.3447 4.6767 2.4248 H 0 0 0 0 0 0 -3.3498 3.5910 3.5356 H 0 0 0 0 0 0 -2.4035 5.0185 3.2383 H 0 0 0 0 0 0 -1.2190 6.1183 1.4590 H 0 0 0 0 0 0 -1.0279 7.8617 -0.2898 H 0 0 0 0 0 0 -2.3765 7.6955 -2.3748 H 0 0 0 0 0 0 -3.9248 5.7755 -2.7029 H 0 0 0 0 0 0 -4.1278 4.0268 -0.9626 H 0 0 0 0 0 0 -1.0426 3.5433 -0.3258 H 0 0 0 0 0 0 0.6316 1.0821 2.0033 H 0 0 0 0 0 0 3.7876 0.4978 -0.8592 H 0 0 0 0 0 0 2.7162 2.1027 -2.3991 H 0 0 0 0 0 0 0.9357 3.5567 -2.7227 H 0 0 0 0 0 0 4.0040 -0.3501 1.4505 H 0 0 0 0 0 0 2.7680 -0.0031 2.6596 H 0 0 0 0 0 0 2.5059 -1.2903 1.4766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 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 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 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 15 33 1 0 0 0 16 17 1 0 0 0 16 21 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00367769 > 3_S_11_5_2_4 > 1.0103 > 5.38476e-05 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC00367769-717 $$$$ ZINC00367771 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.3996 0.1545 -2.6843 C 0 0 0 0 0 0 4.7842 -1.0463 -1.9453 C 0 0 0 0 0 0 4.0410 -0.6831 -0.6351 C 0 0 2 0 0 0 4.6505 0.0543 -0.1114 H 0 0 0 0 0 0 3.9117 -1.9009 0.2812 C 0 0 0 0 0 0 3.2078 -3.0505 -0.1443 C 0 0 0 0 0 0 3.0880 -4.1666 0.7057 C 0 0 0 0 0 0 3.6738 -4.1438 1.9856 C 0 0 0 0 0 0 4.3810 -3.0044 2.4142 C 0 0 0 0 0 0 4.5011 -1.8873 1.5652 C 0 0 0 0 0 0 2.6603 -0.0195 -0.8461 C 0 0 0 0 0 0 2.2793 0.2782 -1.9778 O 0 0 0 0 0 0 1.9465 0.1980 0.2703 N 0 0 0 0 0 0 0.6716 0.7864 0.4619 C 0 0 0 0 0 0 -0.1215 1.3581 -0.5614 C 0 0 0 0 0 0 -1.3792 1.9176 -0.2543 C 0 0 0 0 0 0 -1.8480 1.9056 1.0750 C 0 0 0 0 0 0 -1.0608 1.3411 2.0962 C 0 0 0 0 0 0 0.1965 0.7850 1.7898 C 0 0 0 0 0 0 0.9679 0.2391 2.7791 O 0 0 0 0 0 0 -2.2252 2.5233 -1.3556 C 0 0 0 0 0 0 5.9351 -0.1741 -3.5752 H 0 0 0 0 0 0 4.6361 0.8631 -3.0068 H 0 0 0 0 0 0 6.1075 0.6899 -2.0514 H 0 0 0 0 0 0 5.5957 -1.7346 -1.7066 H 0 0 0 0 0 0 4.1195 -1.5933 -2.6156 H 0 0 0 0 0 0 2.7513 -3.0771 -1.1240 H 0 0 0 0 0 0 2.5455 -5.0403 0.3747 H 0 0 0 0 0 0 3.5820 -5.0007 2.6371 H 0 0 0 0 0 0 4.8331 -2.9881 3.3954 H 0 0 0 0 0 0 5.0496 -1.0216 1.9082 H 0 0 0 0 0 0 2.3471 -0.1531 1.1301 H 0 0 0 0 0 0 0.2148 1.3773 -1.5865 H 0 0 0 0 0 0 -2.8122 2.3294 1.3164 H 0 0 0 0 0 0 -1.4325 1.3423 3.1097 H 0 0 0 0 0 0 0.5404 0.2373 3.6214 H 0 0 0 0 0 0 -2.8164 1.7485 -1.8443 H 0 0 0 0 0 0 -2.9054 3.2779 -0.9599 H 0 0 0 0 0 0 -1.5962 2.9998 -2.1083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 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 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 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 15 33 1 0 0 0 16 17 1 0 0 0 16 21 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00367771 > 3_R_11_5_2_4 > 1.33139 > 0.000124621 > 1 > 3_R_11_5_2_4 > 3_R_11_5_2_4 > ZINC00367771-718 $$$$ ZINC00367848 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.2248 4.9924 0.9534 C 0 0 0 0 0 0 2.8046 3.6319 0.4359 C 0 0 0 0 0 0 3.7607 2.7597 -0.1229 C 0 0 0 0 0 0 3.3692 1.4949 -0.6009 C 0 0 0 0 0 0 2.0198 1.0992 -0.5200 C 0 0 0 0 0 0 1.0565 1.9644 0.0378 C 0 0 0 0 0 0 1.4538 3.2349 0.5186 C 0 0 0 0 0 0 -0.2673 1.4609 0.0661 N 0 0 0 0 0 0 -1.3985 1.9970 0.5458 C 0 0 0 0 0 0 -1.5095 3.1378 0.9899 O 0 0 0 0 0 0 -2.6075 1.1151 0.4209 C 0 0 0 0 0 0 -2.5143 -0.2870 0.5749 C 0 0 0 0 0 0 -3.6643 -1.0944 0.4711 C 0 0 0 0 0 0 -4.9334 -0.5148 0.2197 C 0 0 0 0 0 0 -5.0220 0.8890 0.0823 C 0 0 0 0 0 0 -3.8722 1.6936 0.1874 C 0 0 0 0 0 0 -6.5473 1.6420 -0.2175 Cl 0 0 0 0 0 0 -6.0992 -1.2436 0.1039 O 0 0 0 0 0 0 -6.0347 -2.6534 0.2562 C 0 0 0 0 0 0 1.6316 -0.1299 -0.9796 O 0 0 0 0 0 0 3.4264 4.9421 2.0237 H 0 0 0 0 0 0 4.1254 5.3445 0.4496 H 0 0 0 0 0 0 2.4381 5.7293 0.7876 H 0 0 0 0 0 0 4.7977 3.0569 -0.1863 H 0 0 0 0 0 0 4.1141 0.8387 -1.0254 H 0 0 0 0 0 0 0.7412 3.9193 0.9530 H 0 0 0 0 0 0 -0.3400 0.5377 -0.3346 H 0 0 0 0 0 0 -1.5636 -0.7563 0.7858 H 0 0 0 0 0 0 -3.5463 -2.1598 0.5941 H 0 0 0 0 0 0 -3.9640 2.7659 0.0861 H 0 0 0 0 0 0 -5.3979 -3.1081 -0.5037 H 0 0 0 0 0 0 -5.6734 -2.9316 1.2471 H 0 0 0 0 0 0 -7.0343 -3.0723 0.1412 H 0 0 0 0 0 0 2.3458 -0.6202 -1.3578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00367848 > -7.11837 > 0.000123406 > 1 > ZINC00367848-719 $$$$ ZINC00368040 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5178 8.2689 -1.2842 C 0 0 0 0 0 0 -1.1618 7.8295 0.0405 C 0 0 0 0 0 0 -2.4496 8.6222 0.3102 C 0 0 0 0 0 0 -1.4262 6.3148 0.0652 C 0 0 0 0 0 0 -0.1843 5.6291 -0.0140 O 0 0 0 0 0 0 -0.1958 4.2517 -0.0233 C 0 0 0 0 0 0 1.0507 3.6049 -0.1207 C 0 0 0 0 0 0 1.1359 2.1994 -0.1372 C 0 0 0 0 0 0 -0.0295 1.4052 -0.0555 C 0 0 0 0 0 0 -1.2807 2.0535 0.0419 C 0 0 0 0 0 0 -1.3671 3.4599 0.0589 C 0 0 0 0 0 0 0.0528 -0.0642 -0.0780 C 0 0 0 0 0 0 -0.9735 -0.9740 -0.2038 C 0 0 0 0 0 0 -0.4244 -2.6278 -0.1798 S 0 0 0 0 0 0 1.2088 -2.0258 0.0034 C 0 0 0 0 0 0 1.2968 -0.7019 0.0411 N 0 0 0 0 0 0 2.2952 -2.8650 0.1015 N 0 0 0 0 0 0 -0.3020 9.3375 -1.2837 H 0 0 0 0 0 0 0.4243 7.7465 -1.4551 H 0 0 0 0 0 0 -1.1695 8.0592 -2.1327 H 0 0 0 0 0 0 -0.4609 8.0558 0.8455 H 0 0 0 0 0 0 -2.8859 8.3494 1.2717 H 0 0 0 0 0 0 -2.2540 9.6947 0.3332 H 0 0 0 0 0 0 -3.1991 8.4370 -0.4600 H 0 0 0 0 0 0 -2.0733 6.0349 -0.7679 H 0 0 0 0 0 0 -1.9326 6.0450 0.9935 H 0 0 0 0 0 0 1.9527 4.1956 -0.1843 H 0 0 0 0 0 0 2.1072 1.7329 -0.2153 H 0 0 0 0 0 0 -2.1898 1.4769 0.1107 H 0 0 0 0 0 0 -2.3459 3.9069 0.1374 H 0 0 0 0 0 0 -2.0259 -0.7728 -0.3168 H 0 0 0 0 0 0 2.1520 -3.8447 0.2900 H 0 0 0 0 0 0 3.1750 -2.4706 0.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00368040 > -16.4854 > 5.84949e-05 > 1 > ZINC00368040-720 $$$$ ZINC00370585 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.4675 0.4986 4.2861 C 0 0 0 0 0 0 4.0474 -0.4208 5.2671 C 0 0 0 0 0 0 3.0717 -1.3865 4.9586 C 0 0 0 0 0 0 2.5162 -1.4366 3.6652 C 0 0 0 0 0 0 2.9350 -0.5151 2.6853 C 0 0 0 0 0 0 3.9054 0.4671 2.9924 C 0 0 0 0 0 0 4.3691 1.4370 1.9823 C 0 0 0 0 0 0 3.6178 2.1482 1.2126 N 0 0 0 0 0 0 2.2710 2.1423 1.3865 N 0 0 0 0 0 0 1.4018 2.7816 0.5904 C 0 0 0 0 0 0 1.7376 3.4237 -0.4037 O 0 0 0 0 0 0 -0.0820 2.6726 0.9714 C 0 0 0 0 0 0 -0.6829 4.0663 1.2538 C 0 0 0 0 0 0 -2.1756 3.9744 1.6150 C 0 0 0 0 0 0 -2.9696 3.2535 0.5139 C 0 0 0 0 0 0 -2.3783 1.8661 0.2171 C 0 0 0 0 0 0 -0.8850 1.9640 -0.1404 C 0 0 0 0 0 0 2.6768 -2.2697 5.9175 O 0 0 0 0 0 0 5.2185 1.2342 4.5370 H 0 0 0 0 0 0 4.4766 -0.3870 6.2583 H 0 0 0 0 0 0 1.7752 -2.1803 3.4109 H 0 0 0 0 0 0 2.5195 -0.5749 1.6889 H 0 0 0 0 0 0 5.4480 1.5649 1.8866 H 0 0 0 0 0 0 1.9352 1.6293 2.1871 H 0 0 0 0 0 0 -0.1629 2.0776 1.8821 H 0 0 0 0 0 0 -0.1367 4.5537 2.0626 H 0 0 0 0 0 0 -0.5608 4.7062 0.3775 H 0 0 0 0 0 0 -2.5816 4.9748 1.7704 H 0 0 0 0 0 0 -2.2938 3.4439 2.5608 H 0 0 0 0 0 0 -2.9603 3.8559 -0.3958 H 0 0 0 0 0 0 -4.0154 3.1587 0.8087 H 0 0 0 0 0 0 -2.9258 1.3974 -0.6016 H 0 0 0 0 0 0 -2.5078 1.2183 1.0851 H 0 0 0 0 0 0 -0.7725 2.5074 -1.0808 H 0 0 0 0 0 0 -0.4817 0.9661 -0.3176 H 0 0 0 0 0 0 2.0428 -2.9060 5.6247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00370585 > 20.9339 > 0.000139771 > 1 > ZINC00370585-721 $$$$ ZINC00370586 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1416 1.2188 0.7589 C 0 0 0 0 0 0 1.1413 1.7996 0.7227 C 0 0 0 0 0 0 1.3352 3.0448 0.0974 C 0 0 0 0 0 0 0.2447 3.7117 -0.4934 C 0 0 0 0 0 0 -1.0381 3.1306 -0.4570 C 0 0 0 0 0 0 -1.2423 1.8786 0.1697 C 0 0 0 0 0 0 -2.5715 1.2493 0.2220 C 0 0 0 0 0 0 -3.6092 1.8023 -0.2965 N 0 0 0 0 0 0 -4.7871 1.1412 -0.1949 N 0 0 0 0 0 0 -5.9476 1.5989 -0.6886 C 0 0 0 0 0 0 -6.0546 2.6699 -1.2851 O 0 0 0 0 0 0 -7.1825 0.7104 -0.4774 C 0 0 0 0 0 0 -7.7816 0.2695 -1.8303 C 0 0 0 0 0 0 -9.0343 -0.6025 -1.6357 C 0 0 0 0 0 0 -10.0892 0.1236 -0.7859 C 0 0 0 0 0 0 -9.5052 0.5746 0.5624 C 0 0 0 0 0 0 -8.2513 1.4434 0.3618 C 0 0 0 0 0 0 2.5813 3.5949 0.0699 O 0 0 0 0 0 0 -0.2707 0.2622 1.2435 H 0 0 0 0 0 0 1.9793 1.2895 1.1754 H 0 0 0 0 0 0 0.3760 4.6682 -0.9775 H 0 0 0 0 0 0 -1.8664 3.6538 -0.9147 H 0 0 0 0 0 0 -2.6560 0.2827 0.7215 H 0 0 0 0 0 0 -4.7629 0.2556 0.2846 H 0 0 0 0 0 0 -6.8772 -0.1841 0.0671 H 0 0 0 0 0 0 -8.0409 1.1485 -2.4238 H 0 0 0 0 0 0 -7.0373 -0.2781 -2.4101 H 0 0 0 0 0 0 -8.7583 -1.5419 -1.1550 H 0 0 0 0 0 0 -9.4571 -0.8658 -2.6061 H 0 0 0 0 0 0 -10.9491 -0.5269 -0.6218 H 0 0 0 0 0 0 -10.4611 0.9927 -1.3310 H 0 0 0 0 0 0 -9.2555 -0.2993 1.1654 H 0 0 0 0 0 0 -10.2562 1.1317 1.1239 H 0 0 0 0 0 0 -7.8389 1.7256 1.3315 H 0 0 0 0 0 0 -8.5322 2.3764 -0.1308 H 0 0 0 0 0 0 2.6199 4.4304 -0.3694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00370586 > 15.7845 > 0.000120188 > 1 > ZINC00370586-722 $$$$ ZINC00373926 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 9.4007 0.5426 0.9711 C 0 0 0 0 0 0 8.0236 0.8892 0.5174 C 0 0 0 0 0 0 7.3773 2.0937 0.6339 C 0 0 0 0 0 0 6.0550 2.0805 0.0973 C 0 0 0 0 0 0 5.7279 0.8634 -0.4542 C 0 0 0 0 0 0 7.0205 -0.2908 -0.2833 S 0 0 0 0 0 0 5.1560 3.2681 0.1015 C 0 0 0 0 0 0 5.5833 4.4207 0.0820 O 0 0 0 0 0 0 3.8590 2.9532 0.2146 N 0 0 0 0 0 0 2.8353 3.8421 0.2371 N 0 0 0 0 0 0 1.6403 3.4104 0.4534 C 0 0 0 0 0 0 1.2845 2.0310 0.8351 C 0 0 0 0 0 0 1.9322 1.2368 1.7482 C 0 0 0 0 0 0 1.2556 0.0280 1.8132 N 0 0 0 0 0 0 1.5235 -0.7316 2.4231 H 0 0 0 0 0 0 0.1541 0.0313 0.9753 C 0 0 0 0 0 0 0.1438 1.3109 0.3420 C 0 0 0 0 0 0 -0.9038 1.5730 -0.5736 C 0 0 0 0 0 0 -1.8932 0.6054 -0.8452 C 0 0 0 0 0 0 -1.8566 -0.6489 -0.2062 C 0 0 0 0 0 0 -0.8276 -0.9384 0.7091 C 0 0 0 0 0 0 9.3801 -0.3021 1.6598 H 0 0 0 0 0 0 10.0292 0.2716 0.1226 H 0 0 0 0 0 0 9.8708 1.3828 1.4827 H 0 0 0 0 0 0 7.7956 2.9837 1.0836 H 0 0 0 0 0 0 4.8244 0.5741 -0.9707 H 0 0 0 0 0 0 3.5935 1.9840 0.2885 H 0 0 0 0 0 0 0.8174 4.1173 0.3408 H 0 0 0 0 0 0 2.8011 1.4402 2.3618 H 0 0 0 0 0 0 -0.9439 2.5283 -1.0749 H 0 0 0 0 0 0 -2.6846 0.8263 -1.5486 H 0 0 0 0 0 0 -2.6185 -1.3865 -0.4186 H 0 0 0 0 0 0 -0.7988 -1.8984 1.2018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00373926 > 15.6085 > 0.000136607 > 1 > ZINC00373926-723 $$$$ ZINC00373968 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.2210 9.0049 0.0851 C 0 0 0 0 0 0 4.5137 8.0170 1.2230 C 0 0 0 0 0 0 4.6670 8.7401 2.5685 C 0 0 0 0 0 0 3.5004 6.9162 1.2880 C 0 0 0 0 0 0 3.7223 5.5732 1.1139 C 0 0 0 0 0 0 2.5415 4.7799 1.2292 C 0 0 0 0 0 0 1.4315 5.5357 1.5267 C 0 0 0 0 0 0 1.8152 7.2313 1.6253 S 0 0 0 0 0 0 2.5338 3.2979 1.0841 C 0 0 0 0 0 0 3.5096 2.6017 1.3566 O 0 0 0 0 0 0 1.3990 2.8173 0.5579 N 0 0 0 0 0 0 1.1526 1.5042 0.3064 N 0 0 0 0 0 0 0.0410 1.1426 -0.2403 C 0 0 0 0 0 0 -1.0223 2.0359 -0.7434 C 0 0 0 0 0 0 -2.3701 1.7242 -0.4863 C 0 0 0 0 0 0 -3.3699 2.5855 -0.9675 C 0 0 0 0 0 0 -3.1005 3.6989 -1.6732 N 0 0 0 0 0 0 -1.8149 3.9901 -1.9399 C 0 0 0 0 0 0 -0.7433 3.1981 -1.4949 C 0 0 0 0 0 0 3.2689 9.5152 0.2335 H 0 0 0 0 0 0 4.9977 9.7666 0.0143 H 0 0 0 0 0 0 4.1755 8.4907 -0.8754 H 0 0 0 0 0 0 5.4807 7.5625 1.0013 H 0 0 0 0 0 0 3.7416 9.2346 2.8648 H 0 0 0 0 0 0 4.9353 8.0385 3.3590 H 0 0 0 0 0 0 5.4485 9.4988 2.5225 H 0 0 0 0 0 0 4.6844 5.1264 0.9050 H 0 0 0 0 0 0 0.4190 5.2124 1.7173 H 0 0 0 0 0 0 0.6731 3.4679 0.2992 H 0 0 0 0 0 0 -0.1436 0.0714 -0.3292 H 0 0 0 0 0 0 -2.6451 0.8446 0.0781 H 0 0 0 0 0 0 -4.4125 2.3760 -0.7785 H 0 0 0 0 0 0 -1.6340 4.8797 -2.5251 H 0 0 0 0 0 0 0.2675 3.4683 -1.7664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00373968 > -25.6082 > 7.62307e-05 > 1 > ZINC00373968-724 $$$$ ZINC00373971 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.0387 -0.7522 -0.4888 C 0 0 0 0 0 0 0.0270 0.1543 0.7484 C 0 0 0 0 0 0 0.8900 1.3970 0.4883 C 0 0 0 0 0 0 0.4671 -0.5918 1.9700 C 0 0 0 0 0 0 -0.2577 -0.8101 3.1146 C 0 0 0 0 0 0 0.4509 -1.5531 4.1058 C 0 0 0 0 0 0 1.7059 -1.9239 3.6829 C 0 0 0 0 0 0 2.0478 -1.3278 2.0830 S 0 0 0 0 0 0 -0.1299 -1.9166 5.4279 C 0 0 0 0 0 0 -1.3361 -2.0844 5.5960 O 0 0 0 0 0 0 0.7744 -1.9556 6.4157 N 0 0 0 0 0 0 0.5027 -2.2652 7.7086 N 0 0 0 0 0 0 1.4339 -2.1485 8.5910 C 0 0 0 0 0 0 2.7639 -1.5600 8.3560 C 0 0 0 0 0 0 2.9373 -0.2954 7.7549 C 0 0 0 0 0 0 4.2403 0.2015 7.5792 C 0 0 0 0 0 0 5.3225 -0.5717 8.0320 C 0 0 0 0 0 0 5.1663 -1.7690 8.6278 N 0 0 0 0 0 0 3.9154 -2.2425 8.7947 C 0 0 0 0 0 0 -0.7027 -1.5997 -0.3153 H 0 0 0 0 0 0 0.9435 -1.1488 -0.7471 H 0 0 0 0 0 0 -0.4163 -0.2104 -1.3562 H 0 0 0 0 0 0 -0.9886 0.5110 0.9278 H 0 0 0 0 0 0 0.8804 2.0653 1.3498 H 0 0 0 0 0 0 1.9276 1.1284 0.2882 H 0 0 0 0 0 0 0.5221 1.9603 -0.3696 H 0 0 0 0 0 0 -1.2681 -0.4642 3.2835 H 0 0 0 0 0 0 2.4437 -2.5268 4.1910 H 0 0 0 0 0 0 1.7349 -1.7401 6.2045 H 0 0 0 0 0 0 1.2291 -2.5205 9.5959 H 0 0 0 0 0 0 2.0867 0.2879 7.4310 H 0 0 0 0 0 0 4.4106 1.1629 7.1164 H 0 0 0 0 0 0 6.3368 -0.2190 7.9166 H 0 0 0 0 0 0 3.8371 -3.2044 9.2810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 M END > ZINC00373971 > -25.8573 > 4.52867e-05 > 1 > ZINC00373971-725 $$$$ ZINC00374072 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.2687 5.4235 -0.6576 C 0 0 0 0 0 0 -5.0136 3.9713 -0.3102 C 0 0 0 0 0 0 -5.9557 3.2499 0.4516 C 0 0 0 0 0 0 -5.7215 1.8974 0.7739 C 0 0 0 0 0 0 -4.5363 1.2693 0.3387 C 0 0 0 0 0 0 -3.5864 1.9876 -0.4133 C 0 0 0 0 0 0 -3.8307 3.3377 -0.7428 C 0 0 0 0 0 0 -2.4413 1.3568 -0.8265 O 0 0 0 0 0 0 -1.2437 1.8734 -0.4023 C 0 0 0 0 0 0 -0.9626 2.0327 0.9714 C 0 0 0 0 0 0 0.2771 2.5587 1.3837 C 0 0 0 0 0 0 1.2396 2.9204 0.4221 C 0 0 0 0 0 0 0.9734 2.7594 -0.9575 C 0 0 0 0 0 0 -0.2750 2.2308 -1.3586 C 0 0 0 0 0 0 1.9834 3.1384 -1.9629 N 0 3 0 0 0 0 1.7028 2.9943 -3.1485 O 0 0 0 0 0 0 3.0567 3.5830 -1.5682 O 0 5 0 0 0 0 0.5412 2.7145 2.6892 N 0 0 0 0 0 0 -6.7377 1.1243 1.5889 C 0 0 0 0 0 0 -4.8653 6.0725 0.1200 H 0 0 0 0 0 0 -4.7964 5.6866 -1.6045 H 0 0 0 0 0 0 -6.3372 5.6200 -0.7499 H 0 0 0 0 0 0 -6.8616 3.7345 0.7876 H 0 0 0 0 0 0 -4.3461 0.2339 0.5808 H 0 0 0 0 0 0 -3.1044 3.8842 -1.3264 H 0 0 0 0 0 0 -1.7090 1.7496 1.6996 H 0 0 0 0 0 0 2.1917 3.3235 0.7359 H 0 0 0 0 0 0 -0.4972 2.0979 -2.4077 H 0 0 0 0 0 0 1.4098 3.1129 3.0176 H 0 0 0 0 0 0 -0.1438 2.4948 3.3991 H 0 0 0 0 0 0 -6.5512 1.2648 2.6538 H 0 0 0 0 0 0 -7.7504 1.4636 1.3691 H 0 0 0 0 0 0 -6.6863 0.0577 1.3683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00374072 > 7.54802 > 0.000165728 > 1 > ZINC00374072-726 $$$$ ZINC00374472 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.2991 5.9154 4.3703 C 0 0 0 0 0 0 -4.5629 6.4089 3.2802 C 0 0 0 0 0 0 -3.6607 7.4698 3.4921 C 0 0 0 0 0 0 -3.5445 7.9861 4.7979 C 0 0 0 0 0 0 -4.2538 7.5236 5.8453 N 0 0 0 0 0 0 -5.1042 6.5022 5.6316 C 0 0 0 0 0 0 -2.8512 8.0727 2.3480 C 0 0 0 0 0 0 -2.2003 7.1523 1.4142 N 0 0 0 0 0 0 -1.6302 5.9599 1.6348 C 0 0 0 0 0 0 -1.4813 5.4801 2.7574 O 0 0 0 0 0 0 -1.2443 5.2334 0.3769 C 0 0 0 0 0 0 -1.2004 3.7981 0.2765 C 0 0 0 0 0 0 -0.8261 3.3650 -0.9714 C 0 0 0 0 0 0 -0.5125 4.6837 -2.0548 S 0 0 0 0 0 0 -0.8815 5.8462 -0.8116 C 0 0 0 0 0 0 -0.7608 7.1958 -1.1390 N 0 0 0 0 0 0 -0.6880 1.9403 -1.3975 C 0 0 0 0 0 0 -0.6304 0.9889 -0.1907 C 0 0 0 0 0 0 -1.6802 1.3673 0.8708 C 0 0 0 0 0 0 -1.5059 2.8134 1.3807 C 0 0 0 0 0 0 -5.9948 5.0992 4.2465 H 0 0 0 0 0 0 -4.6894 5.9794 2.2972 H 0 0 0 0 0 0 -2.8725 8.8051 5.0087 H 0 0 0 0 0 0 -5.6529 6.1468 6.4914 H 0 0 0 0 0 0 -2.0747 8.7161 2.7643 H 0 0 0 0 0 0 -3.5120 8.7246 1.7762 H 0 0 0 0 0 0 -2.1700 7.4202 0.4342 H 0 0 0 0 0 0 -0.1224 7.7156 -0.5500 H 0 0 0 0 0 0 -0.5204 7.3411 -2.1119 H 0 0 0 0 0 0 0.2016 1.8142 -2.0157 H 0 0 0 0 0 0 -1.5399 1.6781 -2.0257 H 0 0 0 0 0 0 -0.7588 -0.0438 -0.5164 H 0 0 0 0 0 0 0.3592 1.0487 0.2644 H 0 0 0 0 0 0 -2.6702 1.2694 0.4234 H 0 0 0 0 0 0 -1.6535 0.6700 1.7087 H 0 0 0 0 0 0 -0.6946 2.8360 2.1095 H 0 0 0 0 0 0 -2.4035 3.1075 1.9261 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 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 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00374472 > -6.29937 > 0.000176443 > 1 > ZINC00374472-727 $$$$ ZINC00374521 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2373 6.0790 -3.9449 C 0 0 0 0 0 0 -2.4207 6.9534 -3.5130 C 0 0 0 0 0 0 -3.7371 6.2190 -3.5960 C 0 0 0 0 0 0 -4.6033 6.3945 -4.6516 C 0 0 0 0 0 0 -6.0276 5.4132 -4.4911 S 0 0 0 0 0 0 -5.4644 4.7529 -2.9864 C 0 0 0 0 0 0 -4.2225 5.2549 -2.6365 C 0 0 0 0 0 0 -3.4647 4.8404 -1.4045 C 0 0 0 0 0 0 -2.6960 5.5851 -0.7994 O 0 0 0 0 0 0 -3.6630 3.5618 -1.0566 N 0 0 0 0 0 0 -2.9665 2.7538 -0.0553 C 0 0 0 0 0 0 -1.4541 2.9246 0.0501 C 0 0 0 0 0 0 -0.6356 2.9737 -1.0951 C 0 0 0 0 0 0 0.7530 3.1110 -0.9323 C 0 0 0 0 0 0 1.2700 3.1927 0.3714 C 0 0 0 0 0 0 0.4999 3.1349 1.4741 N 0 0 0 0 0 0 -0.8315 3.0136 1.3109 C 0 0 0 0 0 0 -6.2951 3.8407 -2.3373 N 0 0 0 0 0 0 -4.4426 7.2834 -5.8424 C 0 0 0 0 0 0 -0.3032 6.6384 -3.8922 H 0 0 0 0 0 0 -1.1339 5.2064 -3.3002 H 0 0 0 0 0 0 -1.3611 5.7282 -4.9697 H 0 0 0 0 0 0 -2.4387 7.8475 -4.1356 H 0 0 0 0 0 0 -2.2500 7.3335 -2.5062 H 0 0 0 0 0 0 -4.3934 3.1142 -1.6022 H 0 0 0 0 0 0 -3.1749 1.7032 -0.2590 H 0 0 0 0 0 0 -3.4174 2.9730 0.9137 H 0 0 0 0 0 0 -1.0648 2.9072 -2.0840 H 0 0 0 0 0 0 1.4105 3.1588 -1.7871 H 0 0 0 0 0 0 2.3325 3.2990 0.5333 H 0 0 0 0 0 0 -1.4163 2.9731 2.2182 H 0 0 0 0 0 0 -6.4958 4.0529 -1.3683 H 0 0 0 0 0 0 -7.1558 3.6574 -2.8381 H 0 0 0 0 0 0 -3.4910 7.0977 -6.3409 H 0 0 0 0 0 0 -5.2364 7.1165 -6.5710 H 0 0 0 0 0 0 -4.4747 8.3329 -5.5495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00374521 > -12.1048 > 0.000125656 > 1 > ZINC00374521-728 $$$$ ZINC00375044 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6332 4.9816 -0.1205 C 0 0 0 0 0 0 2.9653 3.6492 -0.0671 C 0 0 0 0 0 0 3.5492 2.4099 -0.1375 C 0 0 0 0 0 0 2.6079 1.3415 -0.0532 C 0 0 0 0 0 0 1.3127 1.7705 0.0752 C 0 0 0 0 0 0 1.2337 3.5198 0.1083 S 0 0 0 0 0 0 0.0646 0.9869 0.2006 C 0 0 0 0 0 0 0.1137 -0.2315 0.3548 O 0 0 0 0 0 0 -1.0921 1.6557 0.1079 N 0 0 0 0 0 0 -2.4210 1.0599 0.1376 C 0 0 1 0 0 0 -2.3844 0.1201 -0.4184 H 0 0 0 0 0 0 -2.8503 0.7517 1.5809 C 0 0 0 0 0 0 -3.4280 1.9741 -0.5437 C 0 0 0 0 0 0 -3.5001 3.3516 -0.1970 C 0 0 0 0 0 0 -4.4320 4.2092 -0.8252 C 0 0 0 0 0 0 -5.2800 3.6545 -1.7959 C 0 0 0 0 0 0 -5.2180 2.3185 -2.1326 C 0 0 0 0 0 0 -4.3027 1.4456 -1.5240 C 0 0 0 0 0 0 -6.1426 2.0471 -3.0878 O 0 0 0 0 0 0 -6.7961 3.2634 -3.3460 C 0 0 0 0 0 0 -6.2454 4.2645 -2.5286 O 0 0 0 0 0 0 3.2521 5.5722 -0.9539 H 0 0 0 0 0 0 3.4550 5.5404 0.7986 H 0 0 0 0 0 0 4.7112 4.8786 -0.2472 H 0 0 0 0 0 0 4.6096 2.2307 -0.2438 H 0 0 0 0 0 0 2.8985 0.3013 -0.0882 H 0 0 0 0 0 0 -1.0397 2.6456 -0.0694 H 0 0 0 0 0 0 -2.1561 0.0600 2.0598 H 0 0 0 0 0 0 -2.8952 1.6545 2.1901 H 0 0 0 0 0 0 -3.8368 0.2879 1.6009 H 0 0 0 0 0 0 -2.8460 3.7540 0.5627 H 0 0 0 0 0 0 -4.4964 5.2559 -0.5677 H 0 0 0 0 0 0 -4.2734 0.4031 -1.8050 H 0 0 0 0 0 0 -6.6647 3.5337 -4.3944 H 0 0 0 0 0 0 -7.8602 3.1596 -3.1308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00375044 > 10_S_9_13_12_11 > 3.68976 > 9.81842e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC00375044-729 $$$$ ZINC00380387 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -8.7682 1.6917 6.6372 C 0 0 0 0 0 0 -8.1151 1.3460 5.3059 C 0 0 0 0 0 0 -8.8876 0.6368 4.3653 C 0 0 0 0 0 0 -8.3306 0.3504 3.1107 C 0 0 0 0 0 0 -7.0986 0.7451 2.7560 N 0 0 0 0 0 0 -6.3462 1.4377 3.6354 C 0 0 0 0 0 0 -6.7827 1.7246 4.9646 C 0 0 0 0 0 0 -5.8782 2.4337 5.9480 C 0 0 0 0 0 0 -5.1751 3.3829 5.6184 O 0 0 0 0 0 0 -5.7904 1.9215 7.1706 N 0 0 0 0 0 0 -5.1352 1.8371 3.1916 N 0 0 0 0 0 0 -4.2391 1.4201 2.2734 C 0 0 0 0 0 0 -2.8732 1.4209 2.6211 C 0 0 0 0 0 0 -1.9026 1.0101 1.6887 C 0 0 0 0 0 0 -2.2876 0.6016 0.3976 C 0 0 0 0 0 0 -3.6549 0.6045 0.0258 C 0 0 0 0 0 0 -4.6156 1.0183 0.9716 C 0 0 0 0 0 0 -4.1194 0.2284 -1.2167 O 0 0 0 0 0 0 -3.1738 -0.1940 -2.1875 C 0 0 0 0 0 0 -9.1128 -0.4071 2.0615 C 0 0 0 0 0 0 -8.5278 2.7106 6.9423 H 0 0 0 0 0 0 -9.8544 1.6285 6.5660 H 0 0 0 0 0 0 -8.4461 1.0020 7.4166 H 0 0 0 0 0 0 -9.8965 0.3247 4.5922 H 0 0 0 0 0 0 -6.2900 1.0791 7.3998 H 0 0 0 0 0 0 -5.1570 2.3585 7.8208 H 0 0 0 0 0 0 -4.7321 2.4696 3.8741 H 0 0 0 0 0 0 -2.5597 1.7318 3.6072 H 0 0 0 0 0 0 -0.8588 1.0095 1.9650 H 0 0 0 0 0 0 -1.5149 0.2941 -0.2898 H 0 0 0 0 0 0 -5.6558 1.0289 0.6826 H 0 0 0 0 0 0 -2.4659 0.6008 -2.4264 H 0 0 0 0 0 0 -3.6963 -0.4568 -3.1072 H 0 0 0 0 0 0 -2.6283 -1.0778 -1.8543 H 0 0 0 0 0 0 -9.7085 0.2862 1.4685 H 0 0 0 0 0 0 -8.4401 -0.9421 1.3902 H 0 0 0 0 0 0 -9.7798 -1.1340 2.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00380387 > -23.7442 > 9.33235e-05 > 1 > ZINC00380387-730 $$$$ ZINC00381509 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.5997 5.4138 0.0373 C 0 0 0 0 0 0 0.2343 4.8345 0.1731 C 0 0 0 0 0 0 -0.3057 3.6097 -0.0982 C 0 0 0 0 0 0 -1.6864 3.6866 0.2509 C 0 0 0 0 0 0 -1.8883 4.9679 0.6988 C 0 0 0 0 0 0 -0.7200 5.6692 0.6628 O 0 0 0 0 0 0 -3.0746 5.7244 1.2005 C 0 0 0 0 0 0 -2.7584 2.6699 0.1598 C 0 0 0 0 0 0 -3.9488 2.9747 0.0919 O 0 0 0 0 0 0 -2.3325 1.4018 0.2196 N 0 0 0 0 0 0 -3.1268 0.3046 0.1503 N 0 0 0 0 0 0 -2.6016 -0.8586 0.3289 C 0 0 0 0 0 0 -1.2177 -1.1161 0.7688 C 0 0 0 0 0 0 -0.5290 -0.4484 1.7504 C 0 0 0 0 0 0 0.7267 -1.0276 1.8557 N 0 0 0 0 0 0 1.4277 -0.7282 2.5186 H 0 0 0 0 0 0 0.8594 -2.0857 0.9736 C 0 0 0 0 0 0 -0.3799 -2.1705 0.2695 C 0 0 0 0 0 0 -0.5053 -3.1929 -0.7017 C 0 0 0 0 0 0 0.5542 -4.0875 -0.9591 C 0 0 0 0 0 0 1.7657 -3.9789 -0.2496 C 0 0 0 0 0 0 1.9201 -2.9728 0.7221 C 0 0 0 0 0 0 1.5883 6.2697 -0.6376 H 0 0 0 0 0 0 1.9731 5.7510 1.0041 H 0 0 0 0 0 0 2.2995 4.6788 -0.3600 H 0 0 0 0 0 0 0.2269 2.7642 -0.5076 H 0 0 0 0 0 0 -3.5547 5.1910 2.0208 H 0 0 0 0 0 0 -2.7906 6.7136 1.5596 H 0 0 0 0 0 0 -3.8116 5.8509 0.4073 H 0 0 0 0 0 0 -1.3455 1.2163 0.3052 H 0 0 0 0 0 0 -3.2264 -1.7316 0.1370 H 0 0 0 0 0 0 -0.8371 0.3720 2.3866 H 0 0 0 0 0 0 -1.4263 -3.2867 -1.2571 H 0 0 0 0 0 0 0.4372 -4.8610 -1.7060 H 0 0 0 0 0 0 2.5742 -4.6681 -0.4515 H 0 0 0 0 0 0 2.8469 -2.8892 1.2689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00381509 > 12.5504 > 7.08931e-05 > 1 > ZINC00381509-731 $$$$ ZINC00381510 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.6352 10.6781 0.3426 C 0 0 0 0 0 0 4.2669 10.1018 0.2247 C 0 0 0 0 0 0 3.7412 8.8590 0.4364 C 0 0 0 0 0 0 2.3476 8.9512 0.1476 C 0 0 0 0 0 0 2.1250 10.2584 -0.2062 C 0 0 0 0 0 0 3.2917 10.9621 -0.1700 O 0 0 0 0 0 0 0.9177 11.0399 -0.6101 C 0 0 0 0 0 0 1.2795 7.9285 0.2155 C 0 0 0 0 0 0 0.0975 8.2279 0.3847 O 0 0 0 0 0 0 1.6908 6.6666 0.0286 N 0 0 0 0 0 0 0.8738 5.5864 0.0461 N 0 0 0 0 0 0 1.4059 4.4374 -0.1641 C 0 0 0 0 0 0 0.6118 3.2039 -0.1664 C 0 0 0 0 0 0 1.1293 1.9542 -0.3839 C 0 0 0 0 0 0 0.0863 1.0431 -0.3112 N 0 0 0 0 0 0 0.2006 0.0481 -0.4361 H 0 0 0 0 0 0 -1.1125 1.6822 -0.0481 C 0 0 0 0 0 0 -0.8078 3.0741 0.0504 C 0 0 0 0 0 0 -1.8889 3.9498 0.3191 C 0 0 0 0 0 0 -3.2031 3.4647 0.4813 C 0 0 0 0 0 0 -3.4704 2.0865 0.3784 C 0 0 0 0 0 0 -2.4197 1.1895 0.1121 C 0 0 0 0 0 0 5.6472 11.4949 1.0644 H 0 0 0 0 0 0 6.3510 9.9250 0.6715 H 0 0 0 0 0 0 5.9716 11.0705 -0.6170 H 0 0 0 0 0 0 4.2924 7.9923 0.7684 H 0 0 0 0 0 0 0.2155 11.1164 0.2202 H 0 0 0 0 0 0 1.1855 12.0496 -0.9213 H 0 0 0 0 0 0 0.4030 10.5550 -1.4396 H 0 0 0 0 0 0 2.6673 6.4944 -0.1442 H 0 0 0 0 0 0 2.4776 4.3501 -0.3491 H 0 0 0 0 0 0 2.1453 1.6418 -0.5828 H 0 0 0 0 0 0 -1.7000 5.0111 0.4009 H 0 0 0 0 0 0 -4.0081 4.1573 0.6857 H 0 0 0 0 0 0 -4.4802 1.7211 0.5037 H 0 0 0 0 0 0 -2.6211 0.1325 0.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00381510 > 11.0321 > 0.000150232 > 1 > ZINC00381510-732 $$$$ ZINC00383790 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.9574 3.9063 0.2025 C 0 0 0 0 0 0 -3.5666 3.3070 0.1560 C 0 0 0 0 0 0 -2.5446 3.9500 -0.5716 C 0 0 0 0 0 0 -1.2507 3.3964 -0.6207 C 0 0 0 0 0 0 -0.9708 2.1887 0.0614 C 0 0 0 0 0 0 -1.9962 1.5461 0.7852 C 0 0 0 0 0 0 -3.2902 2.1019 0.8333 C 0 0 0 0 0 0 -1.7236 0.3755 1.4389 O 0 0 0 0 0 0 0.2888 1.5409 0.0839 N 0 0 0 0 0 0 1.4475 1.8552 -0.5127 C 0 0 0 0 0 0 1.6582 2.8869 -1.1485 O 0 0 0 0 0 0 2.5579 0.8722 -0.2692 C 0 0 0 0 0 0 2.3018 -0.5140 -0.1662 C 0 0 0 0 0 0 3.3563 -1.4231 0.0495 C 0 0 0 0 0 0 4.6945 -0.9719 0.1583 C 0 0 0 0 0 0 4.9423 0.4155 0.0367 C 0 0 0 0 0 0 3.8897 1.3254 -0.1793 C 0 0 0 0 0 0 5.8734 -1.9339 0.3930 C 0 0 0 0 0 0 6.5933 -1.5567 1.7028 C 0 0 0 0 0 0 5.4328 -3.4094 0.5083 C 0 0 0 0 0 0 6.8638 -1.8309 -0.7836 C 0 0 0 0 0 0 -5.5647 3.5121 -0.6126 H 0 0 0 0 0 0 -5.4526 3.6726 1.1454 H 0 0 0 0 0 0 -4.9173 4.9919 0.1058 H 0 0 0 0 0 0 -2.7451 4.8724 -1.0978 H 0 0 0 0 0 0 -0.4938 3.9172 -1.1867 H 0 0 0 0 0 0 -4.0763 1.6095 1.3861 H 0 0 0 0 0 0 -2.4697 0.0371 1.9098 H 0 0 0 0 0 0 0.2859 0.6946 0.6338 H 0 0 0 0 0 0 1.2959 -0.8967 -0.2625 H 0 0 0 0 0 0 3.1069 -2.4701 0.1220 H 0 0 0 0 0 0 5.9496 0.7980 0.1047 H 0 0 0 0 0 0 4.1051 2.3807 -0.2759 H 0 0 0 0 0 0 5.9104 -1.6004 2.5520 H 0 0 0 0 0 0 7.4216 -2.2342 1.9125 H 0 0 0 0 0 0 7.0065 -0.5488 1.6698 H 0 0 0 0 0 0 4.9429 -3.7559 -0.4025 H 0 0 0 0 0 0 6.2872 -4.0655 0.6773 H 0 0 0 0 0 0 4.7465 -3.5608 1.3423 H 0 0 0 0 0 0 7.2829 -0.8297 -0.8821 H 0 0 0 0 0 0 7.7020 -2.5175 -0.6616 H 0 0 0 0 0 0 6.3760 -2.0729 -1.7287 H 0 0 0 0 0 0 1 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 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 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 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 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 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00383790 > -11.4071 > 5.27819e-05 > 1 > ZINC00383790-733 $$$$ ZINC00383791 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.4205 4.2251 0.9446 C 0 0 0 0 0 0 -5.0698 4.5149 0.3225 C 0 0 0 0 0 0 -4.8492 5.7283 -0.3600 C 0 0 0 0 0 0 -3.5925 5.9972 -0.9345 C 0 0 0 0 0 0 -2.5530 5.0528 -0.8269 C 0 0 0 0 0 0 -2.7640 3.8364 -0.1458 C 0 0 0 0 0 0 -4.0283 3.5702 0.4320 C 0 0 0 0 0 0 -1.6492 2.9633 -0.1001 N 0 0 0 0 0 0 -1.4972 1.7632 0.4780 C 0 0 0 0 0 0 -2.3940 1.1225 1.0245 O 0 0 0 0 0 0 -0.1232 1.1728 0.3301 C 0 0 0 0 0 0 1.0315 1.9876 0.3450 C 0 0 0 0 0 0 2.3131 1.4163 0.2180 C 0 0 0 0 0 0 2.4745 0.0156 0.0824 C 0 0 0 0 0 0 1.3137 -0.7927 0.0857 C 0 0 0 0 0 0 0.0322 -0.2235 0.2131 C 0 0 0 0 0 0 3.8575 -0.6460 -0.0580 C 0 0 0 0 0 0 3.9256 -1.4203 -1.3892 C 0 0 0 0 0 0 5.0168 0.3741 -0.0492 C 0 0 0 0 0 0 4.0826 -1.6216 1.1138 C 0 0 0 0 0 0 -1.3281 5.3090 -1.3799 O 0 0 0 0 0 0 -6.4223 4.5202 1.9942 H 0 0 0 0 0 0 -7.2147 4.7689 0.4325 H 0 0 0 0 0 0 -6.6521 3.1609 0.8878 H 0 0 0 0 0 0 -5.6420 6.4576 -0.4446 H 0 0 0 0 0 0 -3.4396 6.9316 -1.4533 H 0 0 0 0 0 0 -4.2204 2.6500 0.9622 H 0 0 0 0 0 0 -0.8403 3.3337 -0.5764 H 0 0 0 0 0 0 0.9484 3.0582 0.4652 H 0 0 0 0 0 0 3.1614 2.0824 0.2340 H 0 0 0 0 0 0 1.3953 -1.8653 -0.0063 H 0 0 0 0 0 0 -0.8398 -0.8629 0.2200 H 0 0 0 0 0 0 3.7488 -0.7579 -2.2374 H 0 0 0 0 0 0 4.9024 -1.8833 -1.5324 H 0 0 0 0 0 0 3.1845 -2.2178 -1.4399 H 0 0 0 0 0 0 5.0501 0.9380 0.8838 H 0 0 0 0 0 0 5.9819 -0.1227 -0.1533 H 0 0 0 0 0 0 4.9348 1.0842 -0.8729 H 0 0 0 0 0 0 3.3447 -2.4236 1.1291 H 0 0 0 0 0 0 5.0647 -2.0923 1.0590 H 0 0 0 0 0 0 4.0196 -1.1043 2.0720 H 0 0 0 0 0 0 -1.2957 6.1384 -1.8318 H 0 0 0 0 0 0 1 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 21 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 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00383791 > -11.9665 > 0.000106026 > 1 > ZINC00383791-734 $$$$ ZINC00383792 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.8304 0.2673 1.8490 C 0 0 0 0 0 0 -2.1518 1.4016 0.8895 C 0 0 0 0 0 0 -3.4570 1.9372 0.8756 C 0 0 0 0 0 0 -3.7882 2.9883 0.0027 C 0 0 0 0 0 0 -2.8146 3.5093 -0.8683 C 0 0 0 0 0 0 -1.5108 2.9800 -0.8624 C 0 0 0 0 0 0 -1.1632 1.9289 0.0213 C 0 0 0 0 0 0 0.1331 1.3450 0.0523 N 0 0 0 0 0 0 1.3024 1.8185 -0.4089 C 0 0 0 0 0 0 1.4752 2.9420 -0.8783 O 0 0 0 0 0 0 2.4649 0.8896 -0.2055 C 0 0 0 0 0 0 2.3192 -0.5086 -0.3497 C 0 0 0 0 0 0 3.4217 -1.3659 -0.1641 C 0 0 0 0 0 0 4.6991 -0.8472 0.1610 C 0 0 0 0 0 0 4.8378 0.5551 0.2849 C 0 0 0 0 0 0 3.7375 1.4135 0.0987 C 0 0 0 0 0 0 5.9280 -1.7508 0.3703 C 0 0 0 0 0 0 6.4836 -1.5439 1.7932 C 0 0 0 0 0 0 5.6065 -3.2523 0.2064 C 0 0 0 0 0 0 7.0145 -1.3888 -0.6612 C 0 0 0 0 0 0 -5.0547 3.4916 0.0061 O 0 0 0 0 0 0 -1.0057 0.5443 2.5066 H 0 0 0 0 0 0 -2.6876 0.0250 2.4780 H 0 0 0 0 0 0 -1.5556 -0.6330 1.2992 H 0 0 0 0 0 0 -4.2161 1.5455 1.5370 H 0 0 0 0 0 0 -3.0526 4.3127 -1.5492 H 0 0 0 0 0 0 -0.7934 3.3953 -1.5539 H 0 0 0 0 0 0 0.2071 0.4634 0.5306 H 0 0 0 0 0 0 1.3653 -0.9380 -0.6196 H 0 0 0 0 0 0 3.2588 -2.4253 -0.2863 H 0 0 0 0 0 0 5.7976 0.9897 0.5213 H 0 0 0 0 0 0 3.8701 2.4828 0.1914 H 0 0 0 0 0 0 5.7288 -1.7731 2.5463 H 0 0 0 0 0 0 7.3430 -2.1876 1.9836 H 0 0 0 0 0 0 6.8105 -0.5181 1.9624 H 0 0 0 0 0 0 5.2392 -3.4789 -0.7952 H 0 0 0 0 0 0 6.4938 -3.8663 0.3640 H 0 0 0 0 0 0 4.8583 -3.5853 0.9267 H 0 0 0 0 0 0 7.3541 -0.3584 -0.5569 H 0 0 0 0 0 0 7.8929 -2.0264 -0.5568 H 0 0 0 0 0 0 6.6429 -1.5065 -1.6799 H 0 0 0 0 0 0 -5.1792 4.2066 -0.5983 H 0 0 0 0 0 0 1 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 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00383792 > -2.8434 > 8.25206e-05 > 1 > ZINC00383792-735 $$$$ ZINC00385818 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0549 5.3896 0.3727 C 0 0 0 0 0 0 -0.1071 3.9038 0.6621 C 0 0 0 0 0 0 0.7450 3.3405 1.6320 C 0 0 0 0 0 0 0.6913 1.9596 1.9039 C 0 0 0 0 0 0 -0.2187 1.1212 1.2176 C 0 0 0 0 0 0 -1.0649 1.6975 0.2383 C 0 0 0 0 0 0 -1.0123 3.0785 -0.0333 C 0 0 0 0 0 0 -0.2302 -0.3467 1.5240 C 0 0 0 0 0 0 0.7503 -0.8835 2.0541 O 0 0 0 0 0 0 -1.4473 -1.1495 1.1502 C 0 0 0 0 0 0 -1.3772 -2.3950 0.4516 C 0 0 0 0 0 0 -2.6104 -3.0643 0.1483 C 0 0 0 0 0 0 -2.7244 -4.3063 -0.5669 C 0 0 0 0 0 0 -3.9971 -4.8707 -0.7927 C 0 0 0 0 0 0 -5.1599 -4.2394 -0.3368 C 0 0 0 0 0 0 -5.0697 -3.0225 0.3561 C 0 0 0 0 0 0 -3.8096 -2.4256 0.6040 C 0 0 0 0 0 0 -3.7751 -1.2521 1.2761 N 0 0 0 0 0 0 -2.6314 -0.6316 1.5455 N 0 0 0 0 0 0 -6.3483 -2.3547 0.8377 C 0 0 0 0 0 0 -1.5508 -5.0960 -1.1361 C 0 0 0 0 0 0 -0.1792 -2.9151 0.0936 N 0 0 0 0 0 0 -0.3170 5.5935 -0.6658 H 0 0 0 0 0 0 -0.7563 5.9220 1.0154 H 0 0 0 0 0 0 0.9448 5.7868 0.5510 H 0 0 0 0 0 0 1.4433 3.9636 2.1724 H 0 0 0 0 0 0 1.3550 1.5442 2.6497 H 0 0 0 0 0 0 -1.7667 1.0903 -0.3159 H 0 0 0 0 0 0 -1.6722 3.5000 -0.7782 H 0 0 0 0 0 0 -4.0959 -5.8045 -1.3280 H 0 0 0 0 0 0 -6.1218 -4.6939 -0.5249 H 0 0 0 0 0 0 -6.4452 -1.3630 0.3947 H 0 0 0 0 0 0 -7.2334 -2.9327 0.5726 H 0 0 0 0 0 0 -6.3288 -2.2420 1.9222 H 0 0 0 0 0 0 -0.9786 -4.4888 -1.8386 H 0 0 0 0 0 0 -0.8992 -5.4531 -0.3384 H 0 0 0 0 0 0 -1.8857 -5.9755 -1.6867 H 0 0 0 0 0 0 0.6355 -2.6235 0.6247 H 0 0 0 0 0 0 -0.1667 -3.8897 -0.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 2 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 2 0 0 0 13 21 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 20 1 0 0 0 17 18 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00385818 > 110.027 > 0.00012969 > 1 > ZINC00385818-736 $$$$ ZINC00385818 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1217 5.1312 1.9861 C 0 0 0 0 0 0 -0.0841 3.8339 1.2307 C 0 0 0 0 0 0 -0.5494 2.6874 1.9038 C 0 0 0 0 0 0 -0.7324 1.4798 1.2024 C 0 0 0 0 0 0 -0.4577 1.4068 -0.1858 C 0 0 0 0 0 0 0.0255 2.5588 -0.8479 C 0 0 0 0 0 0 0.2069 3.7656 -0.1457 C 0 0 0 0 0 0 -0.6302 0.1421 -0.9624 C 0 0 0 0 0 0 0.0716 -0.1026 -1.9462 O 0 0 0 0 0 0 -1.7049 -0.8146 -0.5181 C 0 0 0 0 0 0 -1.4904 -2.2254 -0.4086 C 0 0 0 0 0 0 -2.5954 -3.0400 0.0079 C 0 0 0 0 0 0 -2.5578 -4.4651 0.1863 C 0 0 0 0 0 0 -3.7218 -5.1511 0.5950 C 0 0 0 0 0 0 -4.9241 -4.4736 0.8356 C 0 0 0 0 0 0 -4.9911 -3.0810 0.6733 C 0 0 0 0 0 0 -3.8333 -2.3743 0.2635 C 0 0 0 0 0 0 -2.9084 -0.2504 -0.2601 N 0 0 0 0 0 0 -6.3157 -2.3785 0.9459 C 0 0 0 0 0 0 -1.3269 -5.3411 -0.0297 C 0 0 0 0 0 0 -0.2788 -2.7617 -0.6787 N 0 0 0 0 0 0 -0.0600 5.9914 1.3408 H 0 0 0 0 0 0 -0.5560 5.2029 2.8373 H 0 0 0 0 0 0 1.1452 5.1931 2.3571 H 0 0 0 0 0 0 -0.7566 2.7318 2.9642 H 0 0 0 0 0 0 -1.0711 0.6156 1.7541 H 0 0 0 0 0 0 0.2630 2.5258 -1.9031 H 0 0 0 0 0 0 0.5775 4.6377 -0.6671 H 0 0 0 0 0 0 -3.7045 -6.2248 0.7316 H 0 0 0 0 0 0 -5.7931 -5.0388 1.1476 H 0 0 0 0 0 0 -6.6850 -1.8718 0.0530 H 0 0 0 0 0 0 -7.0843 -3.0921 1.2489 H 0 0 0 0 0 0 -6.2185 -1.6518 1.7538 H 0 0 0 0 0 0 -0.9957 -5.3043 -1.0682 H 0 0 0 0 0 0 -0.5110 -5.0426 0.6299 H 0 0 0 0 0 0 -1.5338 -6.3892 0.1920 H 0 0 0 0 0 0 0.4066 -2.2523 -1.2340 H 0 0 0 0 0 0 -0.1626 -3.7663 -0.7186 H 0 0 0 0 0 0 -3.9207 -1.0331 0.1151 N 0 3 0 0 0 0 -4.8260 -0.5994 0.3062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 17 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 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 39 2 0 0 0 18 39 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 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00385818 > 123.874 > 0.000144487 > 1 > ZINC00385818-737 $$$$ ZINC00386224 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2521 6.4102 2.6680 C 0 0 0 0 0 0 -0.0594 5.5203 3.8989 C 0 0 0 0 0 0 -0.0067 4.1665 3.4893 O 0 0 0 0 0 0 0.1593 3.2017 4.4124 C 0 0 0 0 0 0 0.2671 3.4156 5.6221 O 0 0 0 0 0 0 0.1945 1.8440 3.8055 C 0 0 0 0 0 0 0.3533 0.6962 4.6387 C 0 0 0 0 0 0 0.3324 -0.3190 3.7367 C 0 0 0 0 0 0 0.1792 0.1787 2.4613 N 0 0 0 0 0 0 0.0908 1.5257 2.5121 N 0 0 0 0 0 0 0.1252 -0.5160 1.2303 C 0 0 0 0 0 0 1.2263 -1.3202 0.8645 C 0 0 0 0 0 0 1.2158 -2.0330 -0.3497 C 0 0 0 0 0 0 0.1028 -1.9454 -1.2054 C 0 0 0 0 0 0 -0.9996 -1.1470 -0.8465 C 0 0 0 0 0 0 -1.0003 -0.4293 0.3696 C 0 0 0 0 0 0 -2.2125 0.4149 0.7278 C 0 0 0 0 0 0 0.0886 -2.8181 -2.6924 Cl 0 0 0 0 0 0 0.4370 -1.6442 4.0192 O 0 0 0 0 0 0 0.5711 6.2871 1.9637 H 0 0 0 0 0 0 -1.1781 6.1639 2.1480 H 0 0 0 0 0 0 -0.2961 7.4616 2.9517 H 0 0 0 0 0 0 -0.8829 5.6639 4.6001 H 0 0 0 0 0 0 0.8635 5.7873 4.4159 H 0 0 0 0 0 0 0.4592 0.6429 5.7119 H 0 0 0 0 0 0 2.0913 -1.3786 1.5099 H 0 0 0 0 0 0 2.0630 -2.6417 -0.6301 H 0 0 0 0 0 0 -1.8464 -1.0894 -1.5148 H 0 0 0 0 0 0 -1.9761 1.4742 0.6210 H 0 0 0 0 0 0 -3.0625 0.1910 0.0830 H 0 0 0 0 0 0 -2.5189 0.2366 1.7589 H 0 0 0 0 0 0 0.2764 -2.1129 3.2143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00386224 > 13.1219 > 6.09806e-05 > 1 > ZINC00386224-738 $$$$ ZINC00386458 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4002 2.1521 0.0134 C 0 0 0 0 0 0 -0.0784 1.4127 0.0207 C 0 0 0 0 0 0 1.1323 2.1284 0.0253 C 0 0 0 0 0 0 2.3675 1.4483 0.0350 C 0 0 0 0 0 0 2.3964 0.0283 0.0498 C 0 0 0 0 0 0 1.1712 -0.6902 0.0346 C 0 0 0 0 0 0 -0.0547 0.0065 0.0249 C 0 0 0 0 0 0 1.1399 -2.2095 0.0253 C 0 0 0 0 0 0 3.7294 -0.7175 0.0694 C 0 0 0 0 0 0 4.2869 -1.0292 -1.6299 S 0 0 0 0 0 0 5.8210 -1.8879 -1.4922 C 0 0 0 0 0 0 6.5403 -2.2906 -2.6152 C 0 0 0 0 0 0 7.7616 -2.9741 -2.3959 C 0 0 0 0 0 0 8.3565 -3.3072 -3.6057 N 0 0 0 0 0 0 5.6495 -1.7923 -4.5175 H 0 0 0 0 0 0 7.4892 -2.8219 -4.4931 C 0 0 0 0 0 0 6.4016 -2.2131 -3.9908 N 0 0 0 0 0 0 8.2404 -3.2420 -1.1831 N 0 0 0 0 0 0 7.4571 -2.8034 -0.1924 C 0 0 0 0 0 0 6.2925 -2.1516 -0.2645 N 0 0 0 0 0 0 3.6458 2.2700 0.0261 C 0 0 0 0 0 0 -1.7328 2.3358 1.0351 H 0 0 0 0 0 0 -1.3070 3.1113 -0.4964 H 0 0 0 0 0 0 -2.1677 1.5723 -0.4999 H 0 0 0 0 0 0 1.1112 3.2086 0.0199 H 0 0 0 0 0 0 -0.9862 -0.5408 0.0192 H 0 0 0 0 0 0 1.7711 -2.6042 -0.7710 H 0 0 0 0 0 0 1.4903 -2.6040 0.9791 H 0 0 0 0 0 0 0.1302 -2.5856 -0.1405 H 0 0 0 0 0 0 4.4919 -0.1517 0.6031 H 0 0 0 0 0 0 3.6463 -1.6633 0.6029 H 0 0 0 0 0 0 7.6592 -2.9172 -5.5577 H 0 0 0 0 0 0 7.8166 -3.0045 0.8064 H 0 0 0 0 0 0 4.3125 1.9390 -0.7703 H 0 0 0 0 0 0 3.4380 3.3273 -0.1393 H 0 0 0 0 0 0 4.1652 2.1775 0.9799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00386458 > -72.2667 > 0.000165659 > 1 > ZINC00386458-739 $$$$ ZINC00386528 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -9.5919 0.7490 -1.0539 C 0 0 0 0 0 0 -8.5752 1.8280 -1.4412 C 0 0 0 0 0 0 -7.1469 1.3478 -1.2722 C 0 0 0 0 0 0 -6.4814 0.7109 -2.3386 C 0 0 0 0 0 0 -5.1563 0.2617 -2.1793 C 0 0 0 0 0 0 -4.4819 0.4421 -0.9544 C 0 0 0 0 0 0 -5.1535 1.0773 0.1148 C 0 0 0 0 0 0 -6.4786 1.5269 -0.0445 C 0 0 0 0 0 0 -3.2126 0.0022 -0.8476 N 0 0 0 0 0 0 -2.2777 0.2655 0.2294 C 0 0 1 0 0 0 -2.7408 0.1870 1.2137 H 0 0 0 0 0 0 -1.2039 -0.7210 0.1081 N 0 0 0 0 0 0 0.0635 -0.1583 0.0019 C 0 0 0 0 0 0 1.3652 -0.5549 -0.0518 C 0 0 0 0 0 0 2.0695 0.6885 -0.1599 C 0 0 0 0 0 0 1.2626 1.7488 -0.1658 N 0 0 0 0 0 0 0.0420 1.1912 -0.0668 N 0 0 0 0 0 0 -1.4901 1.9042 0.0070 S 0 0 0 0 0 0 3.5487 0.9076 -0.2595 C 0 0 0 0 0 0 -10.6124 1.1104 -1.1812 H 0 0 0 0 0 0 -9.4736 -0.1419 -1.6713 H 0 0 0 0 0 0 -9.4706 0.4511 -0.0120 H 0 0 0 0 0 0 -8.7295 2.7206 -0.8335 H 0 0 0 0 0 0 -8.7325 2.1335 -2.4765 H 0 0 0 0 0 0 -6.9847 0.5616 -3.2826 H 0 0 0 0 0 0 -4.6660 -0.2255 -3.0091 H 0 0 0 0 0 0 -4.6715 1.2309 1.0675 H 0 0 0 0 0 0 -6.9802 2.0084 0.7821 H 0 0 0 0 0 0 -2.7720 -0.2465 -1.7205 H 0 0 0 0 0 0 -1.4005 -1.6945 0.2861 H 0 0 0 0 0 0 1.7554 -1.5603 -0.0216 H 0 0 0 0 0 0 3.8043 1.4269 -1.1832 H 0 0 0 0 0 0 3.9102 1.5117 0.5727 H 0 0 0 0 0 0 4.0913 -0.0373 -0.2467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00386528 > 10_S_18_12_9_11 > 0.265723 > 4.99438e-05 > 1 > 10_S_18_12_9_11 > 10_S_18_12_9_11 > ZINC00386528-740 $$$$ ZINC00386529 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 10.3375 -2.2490 -2.1259 C 0 0 0 0 0 0 9.5100 -3.4639 -1.6932 C 0 0 0 0 0 0 8.0482 -3.1128 -1.4961 C 0 0 0 0 0 0 7.1428 -3.2136 -2.5713 C 0 0 0 0 0 0 5.7864 -2.8827 -2.3884 C 0 0 0 0 0 0 5.3194 -2.4461 -1.1318 C 0 0 0 0 0 0 6.2299 -2.3456 -0.0554 C 0 0 0 0 0 0 7.5866 -2.6762 -0.2382 C 0 0 0 0 0 0 4.0148 -2.1338 -1.0029 N 0 0 0 0 0 0 3.3749 -1.4740 0.1189 C 0 0 2 0 0 0 3.7222 -1.8531 1.0807 H 0 0 0 0 0 0 1.9371 -1.7101 -0.0156 N 0 0 0 0 0 0 1.1791 -0.5445 -0.0473 C 0 0 0 0 0 0 -0.1291 -0.1671 -0.0755 C 0 0 0 0 0 0 -0.0442 1.2634 -0.0935 C 0 0 0 0 0 0 1.2095 1.7142 -0.0726 N 0 0 0 0 0 0 1.9308 0.5786 -0.0462 N 0 0 0 0 0 0 3.6044 0.3400 0.0103 S 0 0 0 0 0 0 -1.1668 2.2558 -0.1291 C 0 0 0 0 0 0 10.2918 -1.4563 -1.3785 H 0 0 0 0 0 0 11.3847 -2.5186 -2.2630 H 0 0 0 0 0 0 9.9717 -1.8401 -3.0682 H 0 0 0 0 0 0 9.9099 -3.8757 -0.7656 H 0 0 0 0 0 0 9.5932 -4.2558 -2.4387 H 0 0 0 0 0 0 7.4847 -3.5434 -3.5414 H 0 0 0 0 0 0 5.1095 -2.9692 -3.2255 H 0 0 0 0 0 0 5.9103 -2.0147 0.9203 H 0 0 0 0 0 0 8.2717 -2.5909 0.5924 H 0 0 0 0 0 0 3.5089 -2.0471 -1.8715 H 0 0 0 0 0 0 1.5731 -2.6434 0.1042 H 0 0 0 0 0 0 -1.0031 -0.7995 -0.0840 H 0 0 0 0 0 0 -1.1408 2.9051 0.7461 H 0 0 0 0 0 0 -1.1000 2.8880 -1.0145 H 0 0 0 0 0 0 -2.1359 1.7578 -0.1468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00386529 > 10_R_18_12_9_11 > 0.255847 > 0.000145756 > 1 > 10_R_18_12_9_11 > 10_R_18_12_9_11 > ZINC00386529-741 $$$$ ZINC00386540 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.3028 4.8088 -2.1198 C 0 0 0 0 0 0 -2.8784 5.3146 -2.2137 C 0 0 0 0 0 0 -2.5140 6.2172 -3.2326 C 0 0 0 0 0 0 -1.1877 6.6784 -3.3241 C 0 0 0 0 0 0 -0.2228 6.2425 -2.3960 C 0 0 0 0 0 0 -0.5804 5.3510 -1.3569 C 0 0 0 0 0 0 -1.9108 4.8800 -1.2844 C 0 0 0 0 0 0 0.4134 4.8797 -0.3506 C 0 0 0 0 0 0 0.3255 3.7640 0.1638 O 0 0 0 0 0 0 1.5393 5.7788 0.0061 C 0 0 0 0 0 0 2.8080 5.3506 0.2664 C 0 0 0 0 0 0 3.5362 6.4889 0.5240 N 0 0 0 0 0 0 4.5241 6.5139 0.7484 H 0 0 0 0 0 0 2.7893 7.6128 0.4619 N 0 0 0 0 0 0 1.5502 7.1987 0.1860 C 0 0 0 0 0 0 0.4644 8.1925 0.1108 C 0 0 0 0 0 0 -0.7827 7.9049 0.7090 C 0 0 0 0 0 0 -1.8580 8.8082 0.6086 C 0 0 0 0 0 0 -1.6967 10.0216 -0.0878 C 0 0 0 0 0 0 -0.4528 10.3271 -0.6749 C 0 0 0 0 0 0 0.6243 9.4260 -0.5713 C 0 0 0 0 0 0 1.8191 9.7661 -1.1361 O 0 0 0 0 0 0 -2.8546 10.9907 -0.2072 C 0 0 0 0 0 0 -4.4165 3.8958 -2.7046 H 0 0 0 0 0 0 -4.5714 4.5906 -1.0857 H 0 0 0 0 0 0 -5.0056 5.5508 -2.4997 H 0 0 0 0 0 0 -3.2474 6.5573 -3.9496 H 0 0 0 0 0 0 -0.9092 7.3701 -4.1062 H 0 0 0 0 0 0 0.7903 6.6075 -2.4876 H 0 0 0 0 0 0 -2.1897 4.1847 -0.5043 H 0 0 0 0 0 0 3.2364 4.3579 0.2730 H 0 0 0 0 0 0 -0.9237 6.9780 1.2442 H 0 0 0 0 0 0 -2.8068 8.5619 1.0633 H 0 0 0 0 0 0 -0.3151 11.2575 -1.2064 H 0 0 0 0 0 0 2.5004 9.2049 -0.7753 H 0 0 0 0 0 0 -3.4566 10.7494 -1.0835 H 0 0 0 0 0 0 -3.4943 10.9433 0.6744 H 0 0 0 0 0 0 -2.4965 12.0158 -0.3078 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 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 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 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 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 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 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 23 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 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00386540 > 30.7879 > 7.74224e-05 > 1 > ZINC00386540-742 $$$$ ZINC00386540 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.2992 4.6780 -2.2065 C 0 0 0 0 0 0 -2.8719 5.1806 -2.2696 C 0 0 0 0 0 0 -2.4630 6.0211 -3.3242 C 0 0 0 0 0 0 -1.1328 6.4760 -3.3874 C 0 0 0 0 0 0 -0.2089 6.0967 -2.3946 C 0 0 0 0 0 0 -0.6108 5.2654 -1.3221 C 0 0 0 0 0 0 -1.9447 4.8010 -1.2771 C 0 0 0 0 0 0 0.3417 4.8522 -0.2502 C 0 0 0 0 0 0 0.2077 3.7857 0.3500 O 0 0 0 0 0 0 1.4627 5.7679 0.0716 C 0 0 0 0 0 0 2.7916 5.3406 0.3418 C 0 0 0 0 0 0 3.6043 6.3687 0.5483 N 0 0 0 0 0 0 3.1363 8.3995 0.5096 H 0 0 0 0 0 0 2.7937 7.4467 0.4513 N 0 0 0 0 0 0 1.4769 7.1354 0.1900 C 0 0 0 0 0 0 0.4462 8.1808 0.1173 C 0 0 0 0 0 0 -0.8456 7.9165 0.6258 C 0 0 0 0 0 0 -1.8675 8.8816 0.5654 C 0 0 0 0 0 0 -1.6088 10.1454 0.0041 C 0 0 0 0 0 0 -0.3225 10.4349 -0.4898 C 0 0 0 0 0 0 0.7024 9.4676 -0.4303 C 0 0 0 0 0 0 1.9376 9.8046 -0.9119 O 0 0 0 0 0 0 -2.7082 11.1854 -0.0685 C 0 0 0 0 0 0 -4.3852 3.7260 -2.7308 H 0 0 0 0 0 0 -4.6146 4.5308 -1.1732 H 0 0 0 0 0 0 -4.9844 5.3889 -2.6691 H 0 0 0 0 0 0 -3.1645 6.3142 -4.0921 H 0 0 0 0 0 0 -0.8188 7.1145 -4.2004 H 0 0 0 0 0 0 0.8104 6.4500 -2.4644 H 0 0 0 0 0 0 -2.2565 4.1510 -0.4708 H 0 0 0 0 0 0 3.1893 4.3358 0.3628 H 0 0 0 0 0 0 -1.0649 6.9576 1.0703 H 0 0 0 0 0 0 -2.8485 8.6438 0.9518 H 0 0 0 0 0 0 -0.1275 11.4092 -0.9133 H 0 0 0 0 0 0 1.9507 10.6364 -1.3611 H 0 0 0 0 0 0 -3.2441 11.1007 -1.0143 H 0 0 0 0 0 0 -3.4241 11.0537 0.7435 H 0 0 0 0 0 0 -2.2991 12.1934 0.0063 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 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 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 31 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 14 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 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 23 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 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00386540 > 28.4755 > 0.000128762 > 1 > ZINC00386540-743 $$$$ ZINC00387281 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 3.1749 -0.1477 1.0323 C 0 0 0 0 0 0 2.8405 -1.5310 1.0286 C 0 0 0 0 0 0 1.5102 -1.6140 0.7197 C 0 0 0 0 0 0 0.9982 -0.3589 0.5311 O 0 0 0 0 0 0 2.0225 0.5179 0.7248 C 0 0 0 0 0 0 0.6304 -2.7912 0.5764 C 0 0 0 0 0 0 1.0777 -3.9248 0.7444 O 0 0 0 0 0 0 -0.6409 -2.4912 0.2607 N 0 0 0 0 0 0 -1.7691 -3.3303 0.0416 C 0 0 0 0 0 0 -2.9931 -2.6869 -0.2425 C 0 0 0 0 0 0 -4.1584 -3.4396 -0.4738 C 0 0 0 0 0 0 -4.0953 -4.8416 -0.4209 C 0 0 0 0 0 0 -2.8794 -5.5308 -0.1379 C 0 0 0 0 0 0 -1.7253 -4.7469 0.0899 C 0 0 0 0 0 0 -3.1590 -6.9403 -0.1577 C 0 0 0 0 0 0 -4.4876 -7.0767 -0.4488 C 0 0 0 0 0 0 -5.0515 -5.8226 -0.6001 N 0 0 0 0 0 0 -6.0253 -5.6708 -0.8114 H 0 0 0 0 0 0 -5.2266 -8.3681 -0.5612 C 0 0 0 0 0 0 -4.2513 -9.5631 -0.6251 C 0 0 0 0 0 0 -3.0472 -9.4033 0.3327 C 0 0 0 0 0 0 -2.2463 -8.1070 0.0728 C 0 0 0 0 0 0 4.1365 0.3020 1.2344 H 0 0 0 0 0 0 3.4848 -2.3760 1.2262 H 0 0 0 0 0 0 1.7681 1.5620 0.6082 H 0 0 0 0 0 0 -0.7942 -1.4981 0.1756 H 0 0 0 0 0 0 -3.0503 -1.6085 -0.2851 H 0 0 0 0 0 0 -5.0912 -2.9425 -0.6898 H 0 0 0 0 0 0 -0.8106 -5.2770 0.3016 H 0 0 0 0 0 0 -5.8760 -8.3661 -1.4372 H 0 0 0 0 0 0 -5.8739 -8.4798 0.3093 H 0 0 0 0 0 0 -3.8622 -9.6400 -1.6413 H 0 0 0 0 0 0 -4.7830 -10.4949 -0.4308 H 0 0 0 0 0 0 -2.3869 -10.2690 0.2712 H 0 0 0 0 0 0 -3.4258 -9.3817 1.3556 H 0 0 0 0 0 0 -1.6122 -8.2439 -0.8037 H 0 0 0 0 0 0 -1.5729 -7.9098 0.9078 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 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 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 17 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 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 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 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00387281 > 13.1292 > 0.000128119 > 1 > ZINC00387281-744 $$$$ ZINC00387351 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2880 2.0539 -0.2860 C 0 0 0 0 0 0 -0.0817 1.2355 -0.1183 N 0 0 0 0 0 0 -0.0351 -0.1328 -0.0186 C 0 0 0 0 0 0 1.2827 -0.4698 0.1528 C 0 0 0 0 0 0 1.9914 0.7049 0.1494 N 0 3 0 0 0 0 1.1600 1.7475 -0.0287 C 0 0 0 0 0 0 1.5526 3.1957 -0.0765 C 0 0 0 0 0 0 1.7545 3.7033 1.2309 O 0 0 0 0 0 0 2.2199 4.9922 1.3669 C 0 0 0 0 0 0 2.4043 5.8969 0.2908 C 0 0 0 0 0 0 2.8999 7.1954 0.5280 C 0 0 0 0 0 0 3.2119 7.6147 1.8408 C 0 0 0 0 0 0 3.0338 6.7112 2.9080 C 0 0 0 0 0 0 2.5354 5.4161 2.6724 C 0 0 0 0 0 0 3.7772 8.9787 2.1115 C 0 0 0 0 0 0 4.5755 9.1779 3.0173 O 0 0 0 0 0 0 3.3146 9.9704 1.3617 N 0 0 0 0 0 0 3.4417 0.8491 0.3223 C 0 0 0 0 0 0 -1.3200 2.8229 0.4880 H 0 0 0 0 0 0 -1.2786 2.5215 -1.2717 H 0 0 0 0 0 0 -2.1764 1.4272 -0.1970 H 0 0 0 0 0 0 -0.9206 -0.7559 -0.0657 H 0 0 0 0 0 0 1.7548 -1.4362 0.2809 H 0 0 0 0 0 0 2.4640 3.2625 -0.6726 H 0 0 0 0 0 0 0.7675 3.7461 -0.5956 H 0 0 0 0 0 0 2.1834 5.6262 -0.7299 H 0 0 0 0 0 0 3.0586 7.8618 -0.3075 H 0 0 0 0 0 0 3.2866 7.0161 3.9149 H 0 0 0 0 0 0 2.4062 4.7415 3.5064 H 0 0 0 0 0 0 2.6044 9.8012 0.6715 H 0 0 0 0 0 0 3.6610 10.8972 1.5537 H 0 0 0 0 0 0 3.8885 1.1960 -0.6104 H 0 0 0 0 0 0 3.6471 1.5671 1.1185 H 0 0 0 0 0 0 3.8798 -0.1126 0.5928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M CHG 1 5 1 M END > ZINC00387351 > 13.0021 > 8.64794e-05 > 1 > ZINC00387351-745 $$$$ ZINC00387810 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 9.0658 3.0642 -1.3924 C 0 0 0 0 0 0 7.9457 3.9762 -1.1441 N 0 0 0 0 0 0 6.7543 3.3589 -0.5437 C 0 0 0 0 0 0 8.0405 5.2819 -1.4981 C 0 0 0 0 0 0 9.0105 5.7469 -2.0932 O 0 0 0 0 0 0 6.9579 6.0243 -1.2173 N 0 0 0 0 0 0 6.7991 6.6818 0.0807 C 0 0 0 0 0 0 5.9035 7.7067 -0.6157 C 0 0 0 0 0 0 6.6632 7.2941 -1.8821 C 0 0 0 0 0 0 4.4012 7.4205 -0.4941 C 0 0 0 0 0 0 3.7305 6.5687 -1.4032 C 0 0 0 0 0 0 2.3524 6.3127 -1.2656 C 0 0 0 0 0 0 1.6246 6.8988 -0.2119 C 0 0 0 0 0 0 0.2446 6.6460 -0.0693 C 0 0 0 0 0 0 -0.4744 7.2322 0.9908 C 0 0 0 0 0 0 0.1840 8.0710 1.9110 C 0 0 0 0 0 0 1.5625 8.3260 1.7725 C 0 0 0 0 0 0 2.2864 7.7429 0.7120 C 0 0 0 0 0 0 3.6657 7.9948 0.5686 C 0 0 0 0 0 0 6.1724 9.0380 -0.2375 O 0 0 0 0 0 0 9.0204 2.1719 -0.7679 H 0 0 0 0 0 0 9.0687 2.7518 -2.4372 H 0 0 0 0 0 0 10.0236 3.5461 -1.1862 H 0 0 0 0 0 0 6.6661 3.6462 0.5043 H 0 0 0 0 0 0 5.8424 3.6643 -1.0597 H 0 0 0 0 0 0 6.7879 2.2701 -0.5887 H 0 0 0 0 0 0 7.7263 7.1035 0.4772 H 0 0 0 0 0 0 6.2825 6.0909 0.8378 H 0 0 0 0 0 0 6.0590 7.2217 -2.7854 H 0 0 0 0 0 0 7.5511 7.9032 -2.0727 H 0 0 0 0 0 0 4.2619 6.0891 -2.2107 H 0 0 0 0 0 0 1.8583 5.6600 -1.9705 H 0 0 0 0 0 0 -0.2676 6.0026 -0.7697 H 0 0 0 0 0 0 -1.5316 7.0372 1.0984 H 0 0 0 0 0 0 -0.3683 8.5194 2.7242 H 0 0 0 0 0 0 2.0598 8.9703 2.4828 H 0 0 0 0 0 0 4.1670 8.6305 1.2846 H 0 0 0 0 0 0 5.6363 9.5826 -0.7940 H 0 0 0 0 0 0 1 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 1 0 0 0 6 9 1 0 0 0 6 7 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 10 1 0 0 0 8 20 1 0 0 0 9 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 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 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 19 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00387810 > 20.432 > 0.000141085 > 1 > ZINC00387810-746 $$$$ ZINC00387859 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5458 -0.5895 1.1763 C 0 0 0 0 0 0 -2.8280 0.0463 -0.1931 C 0 0 1 0 0 0 -2.2073 -0.4734 -0.9236 H 0 0 0 0 0 0 -4.3016 -0.1271 -0.6305 C 0 0 0 0 0 0 -5.2794 0.8262 0.0983 C 0 0 0 0 0 0 -4.9540 2.3397 -0.0641 C 0 0 2 0 0 0 -5.3415 2.6440 -1.0372 H 0 0 0 0 0 0 -3.4579 2.5503 -0.1124 C 0 0 0 0 0 0 -2.4900 1.5109 -0.1788 C 0 0 0 0 0 0 -1.2954 2.1730 -0.2297 C 0 0 0 0 0 0 -1.5931 3.5170 -0.2496 N 0 0 0 0 0 0 -2.9174 3.7591 -0.1954 N 0 0 0 0 0 0 -0.9123 4.2625 -0.3325 H 0 0 0 0 0 0 0.0816 1.6985 -0.2813 C 0 0 0 0 0 0 0.4799 0.8187 -1.3098 C 0 0 0 0 0 0 1.8099 0.3621 -1.3903 C 0 0 0 0 0 0 2.7555 0.7847 -0.4371 C 0 0 0 0 0 0 2.3674 1.6573 0.5970 C 0 0 0 0 0 0 1.0362 2.1088 0.6811 C 0 0 0 0 0 0 0.6843 2.9333 1.7124 O 0 0 0 0 0 0 -5.6522 3.2194 1.0128 C 0 0 0 0 0 0 -7.1863 3.1108 0.9588 C 0 0 0 0 0 0 -5.1316 3.0085 2.4493 C 0 0 0 0 0 0 -2.7966 -1.6503 1.1785 H 0 0 0 0 0 0 -1.4904 -0.5020 1.4366 H 0 0 0 0 0 0 -3.1194 -0.1083 1.9688 H 0 0 0 0 0 0 -4.6142 -1.1638 -0.5004 H 0 0 0 0 0 0 -4.3729 0.0726 -1.7008 H 0 0 0 0 0 0 -5.2546 0.5582 1.1526 H 0 0 0 0 0 0 -6.3005 0.6326 -0.2298 H 0 0 0 0 0 0 -0.2413 0.5014 -2.0487 H 0 0 0 0 0 0 2.1047 -0.3084 -2.1849 H 0 0 0 0 0 0 3.7773 0.4384 -0.4954 H 0 0 0 0 0 0 3.0906 1.9758 1.3339 H 0 0 0 0 0 0 -0.2561 3.0095 1.8097 H 0 0 0 0 0 0 -5.4156 4.2533 0.7549 H 0 0 0 0 0 0 -7.6525 3.8395 1.6226 H 0 0 0 0 0 0 -7.5597 3.3019 -0.0477 H 0 0 0 0 0 0 -7.5327 2.1229 1.2629 H 0 0 0 0 0 0 -4.0490 3.1273 2.5030 H 0 0 0 0 0 0 -5.5664 3.7417 3.1289 H 0 0 0 0 0 0 -5.3783 2.0214 2.8381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 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 21 22 1 0 0 0 21 23 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 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00387859 > 2_S_9_4_1_3 > 6_S_8_21_5_7 > 22.3046 > 9.40836e-05 > 1 > 2_S_9_4_1_3 > 6_S_8_21_5_7 > 2_S_9_4_1_3 > 6_S_8_21_5_7 > ZINC00387859-747 $$$$ ZINC00387860 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9254 4.4724 -1.3964 C 0 0 0 0 0 0 -2.7241 5.6209 -0.3940 C 0 0 2 0 0 0 -2.8875 5.2207 0.6075 H 0 0 0 0 0 0 -3.7737 6.7315 -0.6327 C 0 0 0 0 0 0 -3.5047 8.0064 0.1961 C 0 0 0 0 0 0 -2.1350 8.6777 -0.1018 C 0 0 2 0 0 0 -2.2429 9.2184 -1.0430 H 0 0 0 0 0 0 -1.0825 7.6166 -0.3300 C 0 0 0 0 0 0 -1.3396 6.2221 -0.4609 C 0 0 0 0 0 0 -0.0957 5.6808 -0.6489 C 0 0 0 0 0 0 0.7915 6.7322 -0.6839 N 0 0 0 0 0 0 0.1917 7.9268 -0.5279 N 0 0 0 0 0 0 1.7926 6.6450 -0.8101 H 0 0 0 0 0 0 0.3680 4.3099 -0.8147 C 0 0 0 0 0 0 0.1684 3.3770 0.2243 C 0 0 0 0 0 0 0.6230 2.0501 0.0946 C 0 0 0 0 0 0 1.2843 1.6471 -1.0809 C 0 0 0 0 0 0 1.4840 2.5695 -2.1256 C 0 0 0 0 0 0 1.0243 3.8944 -1.9983 C 0 0 0 0 0 0 1.2117 4.7616 -3.0373 O 0 0 0 0 0 0 -1.7271 9.7115 0.9876 C 0 0 0 0 0 0 -2.7300 10.8729 1.1041 C 0 0 0 0 0 0 -1.4243 9.1005 2.3708 C 0 0 0 0 0 0 -2.7280 4.7980 -2.4182 H 0 0 0 0 0 0 -2.2726 3.6272 -1.1843 H 0 0 0 0 0 0 -3.9487 4.0981 -1.3601 H 0 0 0 0 0 0 -4.7720 6.3499 -0.4155 H 0 0 0 0 0 0 -3.7775 7.0068 -1.6886 H 0 0 0 0 0 0 -3.5506 7.7154 1.2443 H 0 0 0 0 0 0 -4.3105 8.7247 0.0467 H 0 0 0 0 0 0 -0.3351 3.6877 1.1283 H 0 0 0 0 0 0 0.4666 1.3436 0.8973 H 0 0 0 0 0 0 1.6360 0.6307 -1.1847 H 0 0 0 0 0 0 1.9853 2.2591 -3.0310 H 0 0 0 0 0 0 0.7079 5.5591 -2.9376 H 0 0 0 0 0 0 -0.7923 10.1575 0.6433 H 0 0 0 0 0 0 -3.6874 10.5419 1.5065 H 0 0 0 0 0 0 -2.3493 11.6517 1.7656 H 0 0 0 0 0 0 -2.9151 11.3329 0.1330 H 0 0 0 0 0 0 -1.0183 9.8546 3.0454 H 0 0 0 0 0 0 -2.3147 8.6889 2.8444 H 0 0 0 0 0 0 -0.6834 8.3034 2.3014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 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 21 22 1 0 0 0 21 23 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 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00387860 > 2_R_9_4_1_3 > 6_S_8_21_5_7 > 22.5244 > 7.8925e-05 > 1 > 2_R_9_4_1_3 > 6_S_8_21_5_7 > 2_R_9_4_1_3 > 6_S_8_21_5_7 > ZINC00387860-748 $$$$ ZINC00387861 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.4582 0.6287 -0.7959 C 0 0 0 0 0 0 -3.0607 -0.5657 0.0869 C 0 0 1 0 0 0 -3.3386 -0.3270 1.1144 H 0 0 0 0 0 0 -3.8499 -1.8283 -0.3315 C 0 0 0 0 0 0 -3.3540 -3.1118 0.3694 C 0 0 0 0 0 0 -1.8657 -3.4551 0.0821 C 0 0 1 0 0 0 -1.8264 -3.8920 -0.9166 H 0 0 0 0 0 0 -1.0467 -2.1853 0.0320 C 0 0 0 0 0 0 -1.5805 -0.8651 0.0372 C 0 0 0 0 0 0 -0.4688 -0.0672 -0.0177 C 0 0 0 0 0 0 0.6165 -0.9079 -0.1135 N 0 0 0 0 0 0 0.2702 -2.2083 -0.1228 N 0 0 0 0 0 0 1.5820 -0.6075 -0.1704 H 0 0 0 0 0 0 -0.2917 1.3786 -0.0072 C 0 0 0 0 0 0 -0.7160 2.1239 1.1129 C 0 0 0 0 0 0 -0.5399 3.5208 1.1539 C 0 0 0 0 0 0 0.0657 4.1835 0.0697 C 0 0 0 0 0 0 0.4882 3.4492 -1.0548 C 0 0 0 0 0 0 0.3068 2.0535 -1.0983 C 0 0 0 0 0 0 0.7056 1.3697 -2.2119 O 0 0 0 0 0 0 -1.2929 -4.5069 1.0758 C 0 0 0 0 0 0 -1.1719 -4.0146 2.5323 C 0 0 0 0 0 0 -2.0387 -5.8513 1.0071 C 0 0 0 0 0 0 -3.1616 0.4718 -1.8335 H 0 0 0 0 0 0 -4.5373 0.7834 -0.7798 H 0 0 0 0 0 0 -3.0014 1.5568 -0.4558 H 0 0 0 0 0 0 -3.7594 -1.9727 -1.4093 H 0 0 0 0 0 0 -4.9126 -1.6828 -0.1336 H 0 0 0 0 0 0 -3.9888 -3.9544 0.0963 H 0 0 0 0 0 0 -3.4962 -2.9612 1.4384 H 0 0 0 0 0 0 -1.1767 1.6145 1.9469 H 0 0 0 0 0 0 -0.8670 4.0822 2.0175 H 0 0 0 0 0 0 0.2041 5.2547 0.0970 H 0 0 0 0 0 0 0.9468 3.9580 -1.8904 H 0 0 0 0 0 0 0.3736 0.4813 -2.2286 H 0 0 0 0 0 0 -0.2746 -4.7128 0.7410 H 0 0 0 0 0 0 -0.6089 -3.0826 2.5929 H 0 0 0 0 0 0 -2.1442 -3.8484 2.9942 H 0 0 0 0 0 0 -0.6437 -4.7459 3.1443 H 0 0 0 0 0 0 -2.0904 -6.2217 -0.0171 H 0 0 0 0 0 0 -1.5297 -6.6102 1.6021 H 0 0 0 0 0 0 -3.0575 -5.7686 1.3858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 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 21 22 1 0 0 0 21 23 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 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00387861 > 2_S_9_4_1_3 > 6_R_8_21_5_7 > 22.5244 > 5.37088e-05 > 1 > 2_S_9_4_1_3 > 6_R_8_21_5_7 > 2_S_9_4_1_3 > 6_R_8_21_5_7 > ZINC00387861-749 $$$$ ZINC00387862 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.5832 5.5188 1.5632 C 0 0 0 0 0 0 2.9943 5.9241 0.2038 C 0 0 2 0 0 0 3.2704 5.1518 -0.5102 H 0 0 0 0 0 0 3.6060 7.2391 -0.3329 C 0 0 0 0 0 0 3.0544 8.5053 0.3590 C 0 0 0 0 0 0 1.5130 8.6735 0.2518 C 0 0 1 0 0 0 1.3053 9.0716 -0.7422 H 0 0 0 0 0 0 0.8326 7.3245 0.3251 C 0 0 0 0 0 0 1.4950 6.0628 0.2946 C 0 0 0 0 0 0 0.4744 5.1470 0.3863 C 0 0 0 0 0 0 -0.6848 5.8866 0.4212 N 0 0 0 0 0 0 -0.4870 7.2161 0.3482 N 0 0 0 0 0 0 -1.5994 5.4719 0.5547 H 0 0 0 0 0 0 0.4324 3.6778 0.4302 C 0 0 0 0 0 0 1.3825 2.9314 -0.3035 C 0 0 0 0 0 0 1.3858 1.5240 -0.2831 C 0 0 0 0 0 0 0.4238 0.8325 0.4718 C 0 0 0 0 0 0 -0.5449 1.5523 1.1927 C 0 0 0 0 0 0 -0.5518 2.9627 1.1705 C 0 0 0 0 0 0 -1.5313 3.6081 1.8749 O 0 0 0 0 0 0 0.9545 9.6907 1.2894 C 0 0 0 0 0 0 1.0561 9.2301 2.7579 C 0 0 0 0 0 0 1.5430 11.1013 1.1099 C 0 0 0 0 0 0 3.3454 6.2501 2.3361 H 0 0 0 0 0 0 3.1837 4.5581 1.8894 H 0 0 0 0 0 0 4.6679 5.4241 1.5131 H 0 0 0 0 0 0 3.3851 7.3162 -1.3987 H 0 0 0 0 0 0 4.6934 7.2082 -0.2564 H 0 0 0 0 0 0 3.5505 9.3911 -0.0369 H 0 0 0 0 0 0 3.3448 8.4469 1.4060 H 0 0 0 0 0 0 2.1125 3.4375 -0.9117 H 0 0 0 0 0 0 2.1238 0.9773 -0.8527 H 0 0 0 0 0 0 0.4220 -0.2479 0.4890 H 0 0 0 0 0 0 -1.2874 1.0072 1.7566 H 0 0 0 0 0 0 -2.0200 3.0403 2.4510 H 0 0 0 0 0 0 -0.1119 9.7823 1.0754 H 0 0 0 0 0 0 2.0872 9.1756 3.1043 H 0 0 0 0 0 0 0.5288 9.9203 3.4166 H 0 0 0 0 0 0 0.6045 8.2474 2.8991 H 0 0 0 0 0 0 1.4347 11.4452 0.0809 H 0 0 0 0 0 0 1.0312 11.8212 1.7493 H 0 0 0 0 0 0 2.6024 11.1328 1.3647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 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 21 22 1 0 0 0 21 23 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 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00387862 > 2_R_9_4_1_3 > 6_R_8_21_5_7 > 24.4329 > 0.000103498 > 1 > 2_R_9_4_1_3 > 6_R_8_21_5_7 > 2_R_9_4_1_3 > 6_R_8_21_5_7 > ZINC00387862-750 $$$$ 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 > ZINC00389470-751 $$$$ ZINC00389943 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.6460 4.2654 -2.2319 C 0 0 0 0 0 0 4.7175 4.5108 -1.0604 C 0 0 0 0 0 0 5.1253 5.3414 0.0050 C 0 0 0 0 0 0 4.2670 5.5719 1.0991 C 0 0 0 0 0 0 2.9905 4.9791 1.1430 C 0 0 0 0 0 0 2.5852 4.1558 0.0633 C 0 0 0 0 0 0 3.4396 3.9151 -1.0326 C 0 0 0 0 0 0 1.2494 3.5331 0.0467 C 0 0 0 0 0 0 -0.0169 4.2931 -0.0727 C 0 0 0 0 0 0 -0.0362 5.7018 -0.1974 C 0 0 0 0 0 0 -1.2603 6.3903 -0.3035 C 0 0 0 0 0 0 -2.4742 5.6782 -0.2908 C 0 0 0 0 0 0 -2.4644 4.2750 -0.1750 C 0 0 0 0 0 0 -1.2398 3.5791 -0.0679 C 0 0 0 0 0 0 -1.2140 2.0797 0.0456 C 0 0 0 0 0 0 -2.2542 1.4206 0.0600 O 0 0 0 0 0 0 0.0268 1.5322 0.1291 N 0 0 0 0 0 0 1.2168 2.2406 0.1292 N 0 0 0 0 0 0 0.1735 0.0827 0.2362 C 0 0 0 0 0 0 2.1941 5.2202 2.2287 O 0 0 0 0 0 0 5.4953 5.0263 -2.9980 H 0 0 0 0 0 0 6.6891 4.2981 -1.9156 H 0 0 0 0 0 0 5.4619 3.2874 -2.6778 H 0 0 0 0 0 0 6.1015 5.8046 -0.0084 H 0 0 0 0 0 0 4.5920 6.2045 1.9124 H 0 0 0 0 0 0 3.1146 3.2806 -1.8451 H 0 0 0 0 0 0 0.8836 6.2694 -0.2111 H 0 0 0 0 0 0 -1.2673 7.4670 -0.3953 H 0 0 0 0 0 0 -3.4135 6.2065 -0.3731 H 0 0 0 0 0 0 -3.3981 3.7293 -0.1706 H 0 0 0 0 0 0 1.2196 -0.2217 0.2917 H 0 0 0 0 0 0 -0.3292 -0.2867 1.1312 H 0 0 0 0 0 0 -0.2718 -0.4110 -0.6288 H 0 0 0 0 0 0 1.4060 4.6971 2.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00389943 > 42.0886 > 9.51452e-05 > 1 > ZINC00389943-752 $$$$ ZINC00390200 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.8225 1.1014 0.0065 C 0 0 0 0 0 0 5.2939 1.2374 -0.0168 C 0 0 0 0 0 0 4.4672 0.0839 -0.0136 C 0 0 0 0 0 0 3.0465 0.1450 -0.0214 C 0 0 0 0 0 0 2.4703 1.4091 -0.0476 N 0 0 0 0 0 0 1.1440 1.7623 -0.0598 C 0 0 0 0 0 0 -0.0863 1.0651 -0.0461 C 0 0 0 0 0 0 -1.2921 1.7918 -0.0682 C 0 0 0 0 0 0 -1.2711 3.1996 -0.1039 C 0 0 0 0 0 0 -0.0419 3.8871 -0.1177 C 0 0 0 0 0 0 1.1780 3.1783 -0.0958 C 0 0 0 0 0 0 2.4751 3.6600 -0.1047 N 0 0 0 0 0 0 3.2730 2.5853 -0.0726 C 0 0 0 0 0 0 4.6909 2.5164 -0.0629 C 0 0 0 0 0 0 5.4785 3.7502 -0.1088 C 0 0 0 0 0 0 6.1163 4.7173 -0.1446 N 0 0 0 0 0 0 2.2408 -0.9408 -0.0063 O 0 0 0 0 0 0 5.0963 -1.3097 -0.0083 C 0 0 0 0 0 0 5.4235 -1.8171 1.3836 C 0 0 0 0 0 0 5.2917 -3.0942 1.7727 C 0 0 0 0 0 0 7.1551 0.2490 0.5965 H 0 0 0 0 0 0 7.2041 0.9833 -1.0082 H 0 0 0 0 0 0 7.3209 1.9629 0.4508 H 0 0 0 0 0 0 -0.1531 -0.0103 -0.0189 H 0 0 0 0 0 0 -2.2381 1.2700 -0.0578 H 0 0 0 0 0 0 -2.1966 3.7557 -0.1209 H 0 0 0 0 0 0 -0.0230 4.9660 -0.1453 H 0 0 0 0 0 0 1.3850 -0.5442 -0.0032 H 0 0 0 0 0 0 4.4429 -2.0255 -0.5093 H 0 0 0 0 0 0 6.0051 -1.3108 -0.6091 H 0 0 0 0 0 0 5.8036 -1.0914 2.0896 H 0 0 0 0 0 0 5.5499 -3.3988 2.7771 H 0 0 0 0 0 0 4.9249 -3.8560 1.0994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00390200 > 19.5271 > 0.000108767 > 1 > ZINC00390200-753 $$$$ ZINC00390200 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.8600 1.2029 -0.0723 C 0 0 0 0 0 0 5.3320 1.3073 -0.0666 C 0 0 0 0 0 0 4.5369 0.1280 -0.0177 C 0 0 0 0 0 0 3.1273 0.2585 0.0262 C 0 0 0 0 0 0 2.4882 1.5045 -0.0141 N 0 0 0 0 0 0 1.1607 1.8832 0.0025 C 0 0 0 0 0 0 0.0050 1.1046 0.0677 C 0 0 0 0 0 0 -1.2269 1.7938 0.0660 C 0 0 0 0 0 0 -1.2824 3.2025 0.0009 C 0 0 0 0 0 0 -0.1067 3.9805 -0.0657 C 0 0 0 0 0 0 1.0964 3.2790 -0.0627 C 0 0 0 0 0 0 3.2427 2.5928 -0.0839 C 0 0 0 0 0 0 4.6685 2.5661 -0.1121 C 0 0 0 0 0 0 5.3936 3.8293 -0.1916 C 0 0 0 0 0 0 5.9530 4.8371 -0.2542 N 0 0 0 0 0 0 2.3550 -0.8601 0.1231 O 0 0 0 0 0 0 5.1572 -1.2687 -0.0239 C 0 0 0 0 0 0 5.1665 -1.9186 1.3445 C 0 0 0 0 0 0 4.8168 -3.1924 1.5803 C 0 0 0 0 0 0 7.2007 0.4903 0.6799 H 0 0 0 0 0 0 7.2127 0.8629 -1.0470 H 0 0 0 0 0 0 7.3719 2.1380 0.1529 H 0 0 0 0 0 0 0.0332 0.0250 0.1163 H 0 0 0 0 0 0 -2.1478 1.2272 0.1151 H 0 0 0 0 0 0 -2.2471 3.6933 0.0016 H 0 0 0 0 0 0 -0.1556 5.0593 -0.1161 H 0 0 0 0 0 0 2.8528 -1.6390 0.3373 H 0 0 0 0 0 0 4.6186 -1.9008 -0.7321 H 0 0 0 0 0 0 6.1786 -1.2514 -0.4009 H 0 0 0 0 0 0 5.4985 -1.3034 2.1701 H 0 0 0 0 0 0 4.8540 -3.6015 2.5810 H 0 0 0 0 0 0 4.4941 -3.8536 0.7880 H 0 0 0 0 0 0 2.4431 3.6778 -0.1165 N 0 3 0 0 0 0 2.7789 4.6323 -0.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00390200 > 47.5078 > 5.89527e-05 > 1 > ZINC00390200-754 $$$$ ZINC00390202 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.8791 0.9827 -0.2049 C 0 0 0 0 0 0 5.3588 1.1806 -0.1463 C 0 0 0 0 0 0 4.4952 0.0569 -0.0915 C 0 0 0 0 0 0 3.0804 0.1661 -0.0112 C 0 0 0 0 0 0 2.5477 1.4491 -0.0032 N 0 0 0 0 0 0 1.2362 1.8479 0.0677 C 0 0 0 0 0 0 -0.0141 1.1935 0.1609 C 0 0 0 0 0 0 -1.1931 1.9614 0.2132 C 0 0 0 0 0 0 -1.1261 3.3675 0.1728 C 0 0 0 0 0 0 0.1228 4.0122 0.0798 C 0 0 0 0 0 0 1.3165 3.2619 0.0265 C 0 0 0 0 0 0 2.6262 3.6987 -0.0649 N 0 0 0 0 0 0 3.3874 2.5974 -0.0802 C 0 0 0 0 0 0 4.8001 2.4799 -0.1572 C 0 0 0 0 0 0 5.6262 3.6853 -0.2506 C 0 0 0 0 0 0 6.2941 4.6296 -0.3251 N 0 0 0 0 0 0 2.2394 -0.8906 0.0577 O 0 0 0 0 0 0 5.0860 -1.3556 -0.1213 C 0 0 0 0 0 0 5.5182 -1.9260 1.2252 C 0 0 0 0 0 0 6.3229 -2.9987 1.2937 C 0 0 0 0 0 0 4.9967 -1.2511 2.4829 C 0 0 0 0 0 0 7.4398 1.8378 0.1723 H 0 0 0 0 0 0 7.2038 0.1401 0.4042 H 0 0 0 0 0 0 7.1962 0.8044 -1.2329 H 0 0 0 0 0 0 -0.1162 0.1211 0.1954 H 0 0 0 0 0 0 -2.1540 1.4725 0.2848 H 0 0 0 0 0 0 -2.0311 3.9552 0.2129 H 0 0 0 0 0 0 0.1770 5.0898 0.0487 H 0 0 0 0 0 0 1.3996 -0.4632 0.1036 H 0 0 0 0 0 0 4.3514 -2.0445 -0.5396 H 0 0 0 0 0 0 5.9166 -1.4016 -0.8257 H 0 0 0 0 0 0 6.6901 -3.4845 0.4010 H 0 0 0 0 0 0 6.6303 -3.4130 2.2434 H 0 0 0 0 0 0 3.9066 -1.2640 2.5040 H 0 0 0 0 0 0 5.3487 -1.7600 3.3811 H 0 0 0 0 0 0 5.3344 -0.2157 2.5404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00390202 > 12.6189 > 0.000147993 > 1 > ZINC00390202-755 $$$$ ZINC00390202 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.8887 1.0914 -0.2838 C 0 0 0 0 0 0 5.3677 1.2475 -0.1937 C 0 0 0 0 0 0 4.5356 0.0963 -0.1064 C 0 0 0 0 0 0 3.1354 0.2752 0.0126 C 0 0 0 0 0 0 2.5407 1.5438 0.0162 N 0 0 0 0 0 0 1.2306 1.9698 0.1093 C 0 0 0 0 0 0 0.0526 1.2328 0.2341 C 0 0 0 0 0 0 -1.1516 1.9658 0.3060 C 0 0 0 0 0 0 -1.1595 3.3760 0.2533 C 0 0 0 0 0 0 0.0382 4.1118 0.1261 C 0 0 0 0 0 0 1.2133 3.3676 0.0571 C 0 0 0 0 0 0 3.3287 2.6054 -0.0883 C 0 0 0 0 0 0 4.7485 2.5287 -0.1965 C 0 0 0 0 0 0 5.5143 3.7649 -0.3113 C 0 0 0 0 0 0 6.1062 4.7518 -0.4011 N 0 0 0 0 0 0 2.3267 -0.8143 0.1434 O 0 0 0 0 0 0 5.1153 -1.3202 -0.1487 C 0 0 0 0 0 0 5.3420 -1.9927 1.2007 C 0 0 0 0 0 0 5.7073 -3.2827 1.2718 C 0 0 0 0 0 0 5.1495 -1.1602 2.4577 C 0 0 0 0 0 0 7.4403 1.9897 -0.0072 H 0 0 0 0 0 0 7.2432 0.3108 0.3903 H 0 0 0 0 0 0 7.1824 0.8215 -1.2990 H 0 0 0 0 0 0 0.0438 0.1526 0.2744 H 0 0 0 0 0 0 -2.0883 1.4322 0.4031 H 0 0 0 0 0 0 -2.1042 3.9012 0.3113 H 0 0 0 0 0 0 0.0258 5.1921 0.0856 H 0 0 0 0 0 0 2.7974 -1.6229 0.2971 H 0 0 0 0 0 0 4.4630 -1.9561 -0.7490 H 0 0 0 0 0 0 6.0567 -1.3307 -0.6972 H 0 0 0 0 0 0 5.8504 -3.8795 0.3817 H 0 0 0 0 0 0 5.8740 -3.7713 2.2220 H 0 0 0 0 0 0 4.1191 -0.8161 2.5476 H 0 0 0 0 0 0 5.3803 -1.7384 3.3536 H 0 0 0 0 0 0 5.8085 -0.2918 2.4506 H 0 0 0 0 0 0 2.5683 3.7185 -0.0692 N 0 3 0 0 0 0 2.9350 4.6608 -0.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00390202 > 44.779 > 9.88517e-05 > 1 > ZINC00390202-756 $$$$ ZINC00390238 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.3851 1.8572 2.6714 C 0 0 0 0 0 0 0.0489 1.1209 2.4977 C 0 0 0 0 0 0 -0.7196 1.5154 1.2176 C 0 0 1 0 0 0 -0.7862 2.6042 1.2133 H 0 0 0 0 0 0 0.0023 1.1181 -0.0835 C 0 0 0 0 0 0 -2.0929 1.0094 1.2422 N 0 0 0 0 0 0 -2.5223 -0.3311 1.2447 C 0 0 0 0 0 0 -3.8935 -0.4209 1.2739 C 0 0 0 0 0 0 -4.3349 0.9260 1.2915 C 0 0 0 0 0 0 -3.2330 1.8154 1.2729 C 0 0 0 0 0 0 -3.3265 3.1762 1.2842 N 0 0 0 0 0 0 -4.6015 3.6363 1.3155 C 0 0 0 0 0 0 -4.8261 5.0288 1.3299 C 0 0 0 0 0 0 -6.1288 5.5586 1.3622 C 0 0 0 0 0 0 -7.2336 4.6910 1.3807 C 0 0 0 0 0 0 -7.0283 3.2994 1.3668 C 0 0 0 0 0 0 -5.7295 2.7500 1.3344 C 0 0 0 0 0 0 -5.5886 1.3988 1.3224 N 0 0 0 0 0 0 -4.7277 -1.6156 1.2855 C 0 0 0 0 0 0 -5.3866 -2.5691 1.2947 N 0 0 0 0 0 0 -1.6524 -1.4246 1.2207 N 0 0 0 0 0 0 1.8495 1.5934 3.6219 H 0 0 0 0 0 0 2.0921 1.6023 1.8820 H 0 0 0 0 0 0 1.2448 2.9386 2.6626 H 0 0 0 0 0 0 -0.5768 1.3409 3.3642 H 0 0 0 0 0 0 0.2260 0.0462 2.5230 H 0 0 0 0 0 0 0.2003 0.0484 -0.1335 H 0 0 0 0 0 0 0.9563 1.6352 -0.1818 H 0 0 0 0 0 0 -0.5974 1.3844 -0.9545 H 0 0 0 0 0 0 -3.9803 5.7002 1.3157 H 0 0 0 0 0 0 -6.2778 6.6288 1.3727 H 0 0 0 0 0 0 -8.2378 5.0892 1.4056 H 0 0 0 0 0 0 -7.8811 2.6367 1.3812 H 0 0 0 0 0 0 -0.6465 -1.3372 1.1933 H 0 0 0 0 0 0 -1.9702 -2.3861 1.2213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00390238 > 3_R_6_2_5_4 > 72.8108 > 0.00010285 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00390238-757 $$$$ ZINC00390280 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.6961 2.2580 2.5858 C 0 0 0 0 0 0 4.1931 2.7867 1.2513 C 0 0 0 0 0 0 5.3271 3.6260 1.2192 C 0 0 0 0 0 0 5.8103 4.1255 -0.0054 C 0 0 0 0 0 0 5.1647 3.7866 -1.2090 C 0 0 0 0 0 0 4.0337 2.9493 -1.1877 C 0 0 0 0 0 0 3.5404 2.4522 0.0381 C 0 0 0 0 0 0 2.3580 1.5683 0.0188 C 0 0 0 0 0 0 1.1108 2.0921 -0.0653 C 0 0 0 0 0 0 -0.0402 1.3422 -0.1059 O 0 0 0 0 0 0 0.0219 -0.0311 -0.0677 C 0 0 0 0 0 0 -1.1804 -0.7787 -0.1078 C 0 0 0 0 0 0 -1.1290 -2.1907 -0.0699 C 0 0 0 0 0 0 0.1090 -2.8528 0.0074 C 0 0 0 0 0 0 1.3036 -2.1112 0.0473 C 0 0 0 0 0 0 1.2627 -0.7005 0.0100 C 0 0 0 0 0 0 2.5111 0.0958 0.0530 C 0 0 0 0 0 0 3.6174 -0.4445 0.1205 O 0 0 0 0 0 0 -2.2724 -2.9334 -0.1074 O 0 0 0 0 0 0 -2.5253 -0.0738 -0.1917 C 0 0 0 0 0 0 0.8012 3.5773 -0.1182 C 0 0 0 0 0 0 3.8469 1.1795 2.6445 H 0 0 0 0 0 0 4.2292 2.7165 3.4189 H 0 0 0 0 0 0 2.6341 2.4685 2.7138 H 0 0 0 0 0 0 5.8370 3.8892 2.1347 H 0 0 0 0 0 0 6.6808 4.7653 -0.0211 H 0 0 0 0 0 0 5.5396 4.1652 -2.1488 H 0 0 0 0 0 0 3.5460 2.6882 -2.1158 H 0 0 0 0 0 0 0.1426 -3.9325 0.0359 H 0 0 0 0 0 0 2.2512 -2.6283 0.1066 H 0 0 0 0 0 0 -3.0544 -2.4079 -0.1630 H 0 0 0 0 0 0 -3.0501 -0.3717 -1.0995 H 0 0 0 0 0 0 -3.1407 -0.3337 0.6697 H 0 0 0 0 0 0 -2.4266 1.0112 -0.2098 H 0 0 0 0 0 0 -0.2738 3.7537 -0.0753 H 0 0 0 0 0 0 1.2637 4.0952 0.7225 H 0 0 0 0 0 0 1.1813 4.0128 -1.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00390280 > 18.1946 > 7.79796e-05 > 1 > ZINC00390280-758 $$$$ ZINC00390350 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2088 -2.4185 -0.1482 C 0 0 0 0 0 0 3.5149 -0.9313 -0.2319 C 0 0 0 0 0 0 4.8359 -0.5005 -0.4918 C 0 0 0 0 0 0 5.1311 0.8718 -0.5722 C 0 0 0 0 0 0 4.1110 1.8238 -0.3946 C 0 0 0 0 0 0 2.7886 1.4036 -0.1348 C 0 0 0 0 0 0 2.4863 0.0259 -0.0523 C 0 0 0 0 0 0 1.2042 -0.4077 0.1985 O 0 0 0 0 0 0 0.1794 0.4931 0.3713 C 0 0 0 0 0 0 0.3626 1.8396 0.3292 C 0 0 0 0 0 0 1.7035 2.3919 0.0582 C 0 0 0 0 0 0 1.9111 3.6063 0.0126 O 0 0 0 0 0 0 -0.6302 2.7822 0.4839 O 0 0 0 0 0 0 -1.5802 2.6272 1.4613 C 0 0 0 0 0 0 -1.2109 2.6515 2.8236 C 0 0 0 0 0 0 -2.1908 2.5098 3.8260 C 0 0 0 0 0 0 -3.5449 2.3545 3.4698 C 0 0 0 0 0 0 -3.9180 2.3469 2.1112 C 0 0 0 0 0 0 -2.9397 2.4883 1.1086 C 0 0 0 0 0 0 -3.3072 2.4775 -0.1946 F 0 0 0 0 0 0 -1.1368 -0.2376 0.5642 C 0 0 0 0 0 0 5.8436 -1.4026 -0.6687 O 0 0 0 0 0 0 3.4485 -2.9054 -1.0936 H 0 0 0 0 0 0 3.7994 -2.8806 0.6430 H 0 0 0 0 0 0 2.1592 -2.6169 0.0669 H 0 0 0 0 0 0 6.1428 1.1953 -0.7715 H 0 0 0 0 0 0 4.3465 2.8771 -0.4584 H 0 0 0 0 0 0 -0.1745 2.7819 3.0985 H 0 0 0 0 0 0 -1.9036 2.5259 4.8679 H 0 0 0 0 0 0 -4.2983 2.2481 4.2372 H 0 0 0 0 0 0 -4.9550 2.2350 1.8316 H 0 0 0 0 0 0 -1.8982 0.1599 -0.1069 H 0 0 0 0 0 0 -1.0239 -1.2988 0.3413 H 0 0 0 0 0 0 -1.4844 -0.1487 1.5933 H 0 0 0 0 0 0 5.5546 -2.2991 -0.6101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00390350 > 19.8775 > 6.19608e-05 > 1 > ZINC00390350-759 $$$$ ZINC00390467 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.7615 4.7668 4.4269 C 0 0 0 0 0 0 -1.1304 6.1709 4.2831 C 0 0 0 0 0 0 -1.8223 6.9502 3.1373 C 0 0 0 0 0 0 -1.3906 6.4581 1.7628 C 0 0 0 0 0 0 -0.2571 5.7732 1.5101 C 0 0 0 0 0 0 0.0490 5.2944 0.0941 C 0 0 2 0 0 0 1.0585 5.6232 -0.1579 H 0 0 0 0 0 0 -0.8588 5.9420 -0.8651 N 0 0 0 0 0 0 -2.0390 6.5155 -0.5813 C 0 0 0 0 0 0 -2.8299 6.8432 -1.4525 O 0 0 0 0 0 0 -2.2754 6.7565 0.7199 N 0 0 0 0 0 0 -0.0254 3.7746 -0.0290 C 0 0 0 0 0 0 -1.2693 3.1086 -0.0863 C 0 0 0 0 0 0 -1.3163 1.7069 -0.1971 C 0 0 0 0 0 0 -0.1243 0.9597 -0.2494 C 0 0 0 0 0 0 1.1317 1.6122 -0.1880 C 0 0 0 0 0 0 1.1636 3.0164 -0.0772 C 0 0 0 0 0 0 2.3460 0.9632 -0.2303 O 0 0 0 0 0 0 2.3459 -0.4538 -0.3170 C 0 0 0 0 0 0 0.7243 5.5311 2.5960 C 0 0 0 0 0 0 1.8106 4.9812 2.4217 O 0 0 0 0 0 0 0.3898 6.0642 3.9961 C 0 0 0 0 0 0 -1.3369 6.9275 5.6087 C 0 0 0 0 0 0 -1.2829 4.1974 5.2250 H 0 0 0 0 0 0 -2.8232 4.8310 4.6685 H 0 0 0 0 0 0 -1.6775 4.1739 3.5153 H 0 0 0 0 0 0 -2.9083 6.9035 3.2361 H 0 0 0 0 0 0 -1.5527 8.0062 3.1968 H 0 0 0 0 0 0 -0.6734 5.7944 -1.8452 H 0 0 0 0 0 0 -3.1407 7.2251 0.9401 H 0 0 0 0 0 0 -2.1938 3.6659 -0.0450 H 0 0 0 0 0 0 -2.2703 1.2024 -0.2433 H 0 0 0 0 0 0 -0.2007 -0.1130 -0.3357 H 0 0 0 0 0 0 2.1221 3.5123 -0.0184 H 0 0 0 0 0 0 1.8492 -0.9056 0.5427 H 0 0 0 0 0 0 1.8661 -0.7967 -1.2346 H 0 0 0 0 0 0 3.3748 -0.8132 -0.3292 H 0 0 0 0 0 0 0.8719 5.4247 4.7360 H 0 0 0 0 0 0 0.8560 7.0455 4.0855 H 0 0 0 0 0 0 -0.9069 7.9293 5.5715 H 0 0 0 0 0 0 -2.3960 7.0364 5.8461 H 0 0 0 0 0 0 -0.8677 6.4043 6.4431 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 11 1 0 0 0 4 5 2 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 6 12 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 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 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00390467 > 6_R_8_5_12_7 > 13.3014 > 8.72608e-05 > 1 > 6_R_8_5_12_7 > 6_R_8_5_12_7 > ZINC00390467-760 $$$$ ZINC00390822 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.8806 -0.9138 -4.0783 C 0 0 0 0 0 0 -8.8216 0.3725 -3.5078 C 0 0 0 0 0 0 -7.5994 1.0717 -3.4700 C 0 0 0 0 0 0 -6.4323 0.4866 -4.0046 C 0 0 0 0 0 0 -6.4940 -0.8031 -4.5727 C 0 0 0 0 0 0 -7.7165 -1.5015 -4.6099 C 0 0 0 0 0 0 -5.1146 1.2351 -3.9587 C 0 0 0 0 0 0 -4.3116 0.8980 -2.6874 C 0 0 0 0 0 0 -2.9182 1.5722 -2.5576 C 0 0 1 0 0 0 -2.9731 3.1176 -2.6196 C 0 0 0 0 0 0 -3.6594 3.7227 -1.3845 C 0 0 0 0 0 0 -2.9703 3.2693 -0.0886 C 0 0 0 0 0 0 -2.8748 1.7299 0.0017 C 0 0 1 0 0 0 -3.8874 1.3354 0.0779 H 0 0 0 0 0 0 -2.1987 1.1078 -1.2539 C 0 0 2 0 0 0 -2.3261 0.0255 -1.1868 H 0 0 0 0 0 0 -0.6646 1.3516 -1.2454 C 0 0 0 0 0 0 -0.0155 0.8096 0.0399 C 0 0 0 0 0 0 -0.6384 1.4116 1.3101 C 0 0 0 0 0 0 -2.1618 1.3030 1.2891 C 0 0 0 0 0 0 -2.7904 0.9274 2.2749 O 0 0 0 0 0 0 -2.1605 1.1215 -3.6614 O 0 0 0 0 0 0 -9.8180 -1.4504 -4.1060 H 0 0 0 0 0 0 -9.7140 0.8222 -3.0973 H 0 0 0 0 0 0 -7.5625 2.0564 -3.0269 H 0 0 0 0 0 0 -5.6041 -1.2629 -4.9782 H 0 0 0 0 0 0 -7.7607 -2.4895 -5.0448 H 0 0 0 0 0 0 -5.3259 2.3027 -4.0117 H 0 0 0 0 0 0 -4.5437 0.9864 -4.8534 H 0 0 0 0 0 0 -4.1825 -0.1848 -2.6422 H 0 0 0 0 0 0 -4.9305 1.1467 -1.8261 H 0 0 0 0 0 0 -3.4723 3.4633 -3.5240 H 0 0 0 0 0 0 -1.9610 3.5187 -2.6857 H 0 0 0 0 0 0 -4.7119 3.4384 -1.3634 H 0 0 0 0 0 0 -3.6419 4.8112 -1.4489 H 0 0 0 0 0 0 -3.5196 3.6565 0.7714 H 0 0 0 0 0 0 -1.9758 3.7143 -0.0358 H 0 0 0 0 0 0 -0.4407 2.4127 -1.3508 H 0 0 0 0 0 0 -0.1975 0.8602 -2.0997 H 0 0 0 0 0 0 -0.1155 -0.2767 0.0679 H 0 0 0 0 0 0 1.0553 1.0145 0.0256 H 0 0 0 0 0 0 -0.2545 0.9096 2.1984 H 0 0 0 0 0 0 -0.3731 2.4647 1.3982 H 0 0 0 0 0 0 -2.5648 1.4260 -4.4587 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 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 15 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 22 44 1 0 0 0 M END > ZINC00390822 > 9_S_22_15_8_10 > 13_S_20_15_12_14 > 15_S_9_13_17_16 > 11.5225 > 8.47564e-05 > 1 > 9_S_22_15_8_10 > 13_S_20_15_12_14 > 15_S_9_13_17_16 > 9_S_22_15_8_10 > 13_S_20_15_12_14 > 15_S_9_13_17_16 > ZINC00390822-761 $$$$ ZINC00392237 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1793 -2.1273 0.0020 C 0 0 0 0 0 0 -2.3673 -2.8841 -0.0050 C 0 0 0 0 0 0 -3.6225 -2.2434 0.0643 C 0 0 0 0 0 0 -3.6717 -0.8362 0.1401 C 0 0 0 0 0 0 -2.4824 -0.0815 0.1464 C 0 0 0 0 0 0 -1.2219 -0.7170 0.0769 C 0 0 0 0 0 0 0.0226 0.0686 0.0895 C 0 0 0 0 0 0 1.3156 -0.3853 0.2286 C 0 0 0 0 0 0 2.4960 0.8960 0.1856 S 0 0 0 0 0 0 1.1784 2.0289 -0.0235 C 0 0 0 0 0 0 -0.0222 1.4637 -0.0553 N 0 0 0 0 0 0 1.3863 3.3839 -0.1462 N 0 0 0 0 0 0 -4.9124 -3.0535 0.0574 C 0 0 0 0 0 0 -5.0150 -3.9852 1.2818 C 0 0 0 0 0 0 -6.3332 -4.7776 1.2758 C 0 0 0 0 0 0 -6.5030 -5.5672 -0.0323 C 0 0 0 0 0 0 -6.4046 -4.6421 -1.2561 C 0 0 0 0 0 0 -5.0865 -3.8496 -1.2517 C 0 0 0 0 0 0 -0.2339 -2.6437 -0.0569 H 0 0 0 0 0 0 -2.3098 -3.9610 -0.0649 H 0 0 0 0 0 0 -4.6212 -0.3238 0.1943 H 0 0 0 0 0 0 -2.5434 0.9954 0.2074 H 0 0 0 0 0 0 1.6481 -1.4014 0.3615 H 0 0 0 0 0 0 0.6163 3.9538 -0.4603 H 0 0 0 0 0 0 2.3130 3.7272 -0.3440 H 0 0 0 0 0 0 -5.7410 -2.3460 0.1186 H 0 0 0 0 0 0 -4.1768 -4.6824 1.2961 H 0 0 0 0 0 0 -4.9428 -3.3993 2.1990 H 0 0 0 0 0 0 -7.1725 -4.0922 1.4015 H 0 0 0 0 0 0 -6.3616 -5.4578 2.1279 H 0 0 0 0 0 0 -7.4631 -6.0848 -0.0329 H 0 0 0 0 0 0 -5.7366 -6.3411 -0.0953 H 0 0 0 0 0 0 -7.2476 -3.9498 -1.2607 H 0 0 0 0 0 0 -6.4829 -5.2276 -2.1729 H 0 0 0 0 0 0 -5.0641 -3.1690 -2.1038 H 0 0 0 0 0 0 -4.2525 -4.5387 -1.3873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00392237 > -10.8178 > 0.000138145 > 1 > ZINC00392237-762 $$$$ ZINC00392507 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5020 -1.5100 0.5678 C 0 0 0 0 0 0 2.5625 -0.4328 0.4137 C 0 0 0 0 0 0 3.9187 -0.8056 0.5168 C 0 0 0 0 0 0 4.9343 0.1621 0.4210 C 0 0 0 0 0 0 4.6005 1.5140 0.2273 C 0 0 0 0 0 0 3.2503 1.9042 0.1158 C 0 0 0 0 0 0 2.2259 0.9283 0.1880 C 0 0 0 0 0 0 0.8798 1.3579 0.0994 N 0 0 0 0 0 0 0.0123 1.0408 -0.9279 C 0 0 0 0 0 0 0.1638 0.1855 -1.7979 O 0 0 0 0 0 0 -1.0638 1.8203 -0.8147 O 0 0 0 0 0 0 -2.1050 1.6881 -1.7674 C 0 0 0 0 0 0 -3.2586 2.6253 -1.4710 C 0 0 0 0 0 0 -3.7911 2.7189 -0.1717 C 0 0 0 0 0 0 -4.8697 3.5901 0.0576 C 0 0 0 0 0 0 -5.3921 4.3421 -1.0148 C 0 0 0 0 0 0 -4.8736 4.2408 -2.2737 N 0 3 0 0 0 0 -3.8265 3.3971 -2.5064 C 0 0 0 0 0 0 -5.3683 4.9337 -3.2335 O 0 5 0 0 0 0 2.9186 3.3710 -0.0990 C 0 0 0 0 0 0 1.1657 -1.8500 -0.4116 H 0 0 0 0 0 0 1.8935 -2.3720 1.1078 H 0 0 0 0 0 0 0.6406 -1.1387 1.1226 H 0 0 0 0 0 0 4.1870 -1.8396 0.6772 H 0 0 0 0 0 0 5.9705 -0.1327 0.5027 H 0 0 0 0 0 0 5.3894 2.2490 0.1620 H 0 0 0 0 0 0 0.6067 2.1605 0.6413 H 0 0 0 0 0 0 -1.7143 1.8924 -2.7657 H 0 0 0 0 0 0 -2.4778 0.6626 -1.7683 H 0 0 0 0 0 0 -3.3747 2.1324 0.6367 H 0 0 0 0 0 0 -5.2983 3.6860 1.0448 H 0 0 0 0 0 0 -6.2169 5.0352 -0.9369 H 0 0 0 0 0 0 -3.4943 3.3908 -3.5340 H 0 0 0 0 0 0 2.3395 3.7568 0.7399 H 0 0 0 0 0 0 3.8213 3.9752 -0.1914 H 0 0 0 0 0 0 2.3367 3.4981 -1.0123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00392507 > -17.553 > 0.000148 > 1 > ZINC00392507-763 $$$$ ZINC00392984 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.2045 -2.1709 -0.0333 C 0 0 0 0 0 0 1.1551 -0.6442 -0.0530 C 0 0 0 0 0 0 -0.0907 0.0410 0.0210 C 0 0 0 0 0 0 -0.1044 1.4533 0.0434 C 0 0 0 0 0 0 1.0931 2.1825 -0.0161 C 0 0 0 0 0 0 2.3196 1.5065 -0.1087 C 0 0 0 0 0 0 2.3682 0.0948 -0.1447 C 0 0 0 0 0 0 3.6754 -0.5905 -0.2344 C 0 0 0 0 0 0 4.8612 -0.0823 0.1556 C 0 0 0 0 0 0 6.1683 -0.7677 0.0659 C 0 0 0 0 0 0 6.2168 -2.1794 0.0304 C 0 0 0 0 0 0 7.4433 -2.8555 -0.0625 C 0 0 0 0 0 0 8.6408 -2.1264 -0.1228 C 0 0 0 0 0 0 8.6272 -0.7141 -0.1010 C 0 0 0 0 0 0 7.3814 -0.0288 -0.0267 C 0 0 0 0 0 0 7.3321 1.4979 -0.0471 C 0 0 0 0 0 0 9.9479 0.0519 -0.1625 C 0 0 0 0 0 0 11.1056 -0.7505 -0.0248 O 0 0 0 0 0 0 -1.4114 -0.7251 0.0816 C 0 0 0 0 0 0 -2.5691 0.0774 -0.0562 O 0 0 0 0 0 0 1.3780 -2.5520 -1.0398 H 0 0 0 0 0 0 2.0095 -2.5234 0.6119 H 0 0 0 0 0 0 0.2965 -2.6309 0.3503 H 0 0 0 0 0 0 -1.0384 1.9925 0.1067 H 0 0 0 0 0 0 1.0684 3.2621 0.0006 H 0 0 0 0 0 0 3.2229 2.0931 -0.1750 H 0 0 0 0 0 0 3.6626 -1.5692 -0.6869 H 0 0 0 0 0 0 4.8741 0.8964 0.6081 H 0 0 0 0 0 0 5.3135 -2.7659 0.0973 H 0 0 0 0 0 0 7.4680 -3.9351 -0.0788 H 0 0 0 0 0 0 9.5748 -2.6656 -0.1862 H 0 0 0 0 0 0 7.1594 1.8795 0.9594 H 0 0 0 0 0 0 8.2399 1.9576 -0.4316 H 0 0 0 0 0 0 6.5266 1.8502 -0.6919 H 0 0 0 0 0 0 10.0061 0.5794 -1.1154 H 0 0 0 0 0 0 9.9654 0.7995 0.6315 H 0 0 0 0 0 0 11.8670 -0.1927 -0.0657 H 0 0 0 0 0 0 -1.4286 -1.4722 -0.7129 H 0 0 0 0 0 0 -1.4700 -1.2530 1.0342 H 0 0 0 0 0 0 -3.3305 -0.4805 -0.0159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00392984 > 13.76 > 0.000127352 > 1 > ZINC00392984-764 $$$$ ZINC00393543 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.0307 3.8411 0.1086 C 0 0 0 0 0 0 -3.6436 3.2350 0.1604 C 0 0 0 0 0 0 -2.5175 4.0595 0.3427 C 0 0 0 0 0 0 -1.2290 3.4967 0.3925 C 0 0 0 0 0 0 -1.0483 2.0992 0.2538 C 0 0 0 0 0 0 -2.1851 1.2703 0.0825 C 0 0 0 0 0 0 -3.4738 1.8427 0.0346 C 0 0 0 0 0 0 -2.0423 -0.2360 -0.0604 C 0 0 0 0 0 0 0.2291 1.4774 0.3203 N 0 0 0 0 0 0 1.4534 2.0064 0.1618 C 0 0 0 0 0 0 1.6872 3.1640 -0.1811 O 0 0 0 0 0 0 2.5726 1.0224 0.3313 C 0 0 0 0 0 0 2.5199 0.0196 1.3270 C 0 0 0 0 0 0 3.5850 -0.8896 1.4742 C 0 0 0 0 0 0 4.7171 -0.8033 0.6381 C 0 0 0 0 0 0 4.7808 0.2108 -0.3443 C 0 0 0 0 0 0 3.7147 1.1184 -0.4906 C 0 0 0 0 0 0 5.8499 0.3230 -1.1437 N 0 0 0 0 0 0 5.8526 -1.7967 0.8110 C 0 0 0 0 0 0 -5.6830 3.2643 -0.5477 H 0 0 0 0 0 0 -5.4716 3.8570 1.1055 H 0 0 0 0 0 0 -4.9956 4.8637 -0.2683 H 0 0 0 0 0 0 -2.6334 5.1285 0.4482 H 0 0 0 0 0 0 -0.3916 4.1607 0.5459 H 0 0 0 0 0 0 -4.3405 1.2118 -0.0999 H 0 0 0 0 0 0 -1.6232 -0.6681 0.8484 H 0 0 0 0 0 0 -3.0066 -0.7112 -0.2419 H 0 0 0 0 0 0 -1.3902 -0.4799 -0.8998 H 0 0 0 0 0 0 0.2247 0.4819 0.4605 H 0 0 0 0 0 0 1.6726 -0.0526 1.9937 H 0 0 0 0 0 0 3.5310 -1.6514 2.2382 H 0 0 0 0 0 0 3.7588 1.8973 -1.2393 H 0 0 0 0 0 0 5.9764 1.1670 -1.6832 H 0 0 0 0 0 0 6.6978 -0.1675 -0.9042 H 0 0 0 0 0 0 6.7636 -1.2793 1.1121 H 0 0 0 0 0 0 5.6199 -2.5427 1.5707 H 0 0 0 0 0 0 6.0426 -2.3193 -0.1269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00393543 > -13.0067 > 0.000106211 > 1 > ZINC00393543-765 $$$$ ZINC00393907 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.8925 -3.3766 -0.2848 C 0 0 0 0 0 0 -0.7629 -2.3749 -0.1253 C 0 0 0 0 0 0 -1.0387 -0.9970 -0.2564 C 0 0 0 0 0 0 0.0077 -0.0722 -0.1084 C 0 0 0 0 0 0 1.3431 -0.4823 0.1678 C 0 0 0 0 0 0 1.5991 -1.8614 0.2957 C 0 0 0 0 0 0 0.5590 -2.8082 0.1519 C 0 0 0 0 0 0 0.8785 -4.2854 0.2967 C 0 0 0 0 0 0 2.1964 0.6041 0.2665 N 0 0 0 0 0 0 1.3796 1.6357 0.0561 C 0 0 0 0 0 0 0.0958 1.3051 -0.1687 N 0 0 0 0 0 0 -0.6025 2.0033 -0.3753 H 0 0 0 0 0 0 1.7767 3.0896 0.0539 C 0 0 2 0 0 0 2.2631 3.2742 -0.9052 H 0 0 0 0 0 0 2.7460 3.4752 1.1656 C 0 0 0 0 0 0 2.5380 3.0379 2.4941 C 0 0 0 0 0 0 3.4252 3.4238 3.5178 C 0 0 0 0 0 0 4.5213 4.2568 3.2234 C 0 0 0 0 0 0 4.7298 4.7040 1.9048 C 0 0 0 0 0 0 3.8438 4.3165 0.8804 C 0 0 0 0 0 0 0.6329 3.9191 0.1115 O 0 0 0 0 0 0 -2.0158 -3.9611 0.6272 H 0 0 0 0 0 0 -2.8409 -2.8818 -0.4947 H 0 0 0 0 0 0 -1.6833 -4.0595 -1.1085 H 0 0 0 0 0 0 -2.0387 -0.6526 -0.4678 H 0 0 0 0 0 0 2.6101 -2.1718 0.5051 H 0 0 0 0 0 0 0.3039 -4.7223 1.1137 H 0 0 0 0 0 0 0.6373 -4.8201 -0.6222 H 0 0 0 0 0 0 1.9356 -4.4474 0.5089 H 0 0 0 0 0 0 1.7067 2.3892 2.7305 H 0 0 0 0 0 0 3.2676 3.0761 4.5287 H 0 0 0 0 0 0 5.2029 4.5511 4.0083 H 0 0 0 0 0 0 5.5699 5.3447 1.6787 H 0 0 0 0 0 0 4.0088 4.6705 -0.1270 H 0 0 0 0 0 0 0.3626 3.9134 1.0170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00393907 > 13_S_21_10_15_14 > -9.98078 > 7.06158e-05 > 1 > 13_S_21_10_15_14 > 13_S_21_10_15_14 > ZINC00393907-766 $$$$ ZINC00398505 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3472 0.1854 -1.0086 C 0 0 0 0 0 0 -1.4830 -0.4564 0.1033 C 0 0 0 0 0 0 -1.5418 -1.9887 -0.0934 C 0 0 0 0 0 0 -2.1811 -0.1321 1.4446 C 0 0 0 0 0 0 0.0114 0.0671 0.0700 C 0 0 2 0 0 0 0.7525 -0.3030 -1.2086 C 0 0 0 0 0 0 0.5300 0.1066 -2.5384 C 0 0 0 0 0 0 1.3863 -0.3732 -3.5617 C 0 0 0 0 0 0 2.4622 -1.2344 -3.2152 C 0 0 0 0 0 0 2.7026 -1.6066 -1.8739 C 0 0 0 0 0 0 1.8252 -1.1139 -0.8957 C 0 0 0 0 0 0 1.9068 -1.2871 0.5683 C 0 0 0 0 0 0 2.7837 -1.9156 1.1622 O 0 0 0 0 0 0 0.8777 -0.5891 1.0925 N 0 0 0 0 0 0 0.8157 -0.2656 2.5179 C 0 0 0 0 0 0 1.1648 0.0244 -4.9645 C 0 0 0 0 0 0 -0.1385 0.0543 -5.5107 C 0 0 0 0 0 0 -0.3538 0.4349 -6.8498 C 0 0 0 0 0 0 0.7366 0.7934 -7.6634 C 0 0 0 0 0 0 2.0400 0.7688 -7.1342 C 0 0 0 0 0 0 2.2496 0.3863 -5.7948 C 0 0 0 0 0 0 0.0342 1.4703 0.2269 O 0 0 0 0 0 0 -2.0750 -0.1708 -2.0001 H 0 0 0 0 0 0 -3.4008 -0.0676 -0.8860 H 0 0 0 0 0 0 -2.2815 1.2734 -1.0035 H 0 0 0 0 0 0 -1.0051 -2.5200 0.6932 H 0 0 0 0 0 0 -2.5699 -2.3517 -0.0785 H 0 0 0 0 0 0 -1.1089 -2.2939 -1.0468 H 0 0 0 0 0 0 -2.1032 0.9269 1.6934 H 0 0 0 0 0 0 -3.2431 -0.3766 1.4135 H 0 0 0 0 0 0 -1.7681 -0.7024 2.2741 H 0 0 0 0 0 0 -0.2693 0.7890 -2.7821 H 0 0 0 0 0 0 3.1196 -1.6084 -3.9868 H 0 0 0 0 0 0 3.5375 -2.2371 -1.6018 H 0 0 0 0 0 0 0.4285 -1.1140 3.0816 H 0 0 0 0 0 0 1.8087 -0.0305 2.9039 H 0 0 0 0 0 0 0.1851 0.6019 2.7089 H 0 0 0 0 0 0 -0.9848 -0.2281 -4.9018 H 0 0 0 0 0 0 -1.3560 0.4488 -7.2530 H 0 0 0 0 0 0 0.5740 1.0856 -8.6910 H 0 0 0 0 0 0 2.8805 1.0449 -7.7544 H 0 0 0 0 0 0 3.2554 0.3807 -5.4004 H 0 0 0 0 0 0 -0.0878 1.8519 -0.6282 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 14 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 32 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 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 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00398505 > 5_S_22_14_6_2 > 18.8034 > 4.67402e-05 > 1 > 5_S_22_14_6_2 > 5_S_22_14_6_2 > ZINC00398505-767 $$$$ ZINC00398617 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.9626 -0.6911 -0.1507 C 0 0 0 0 0 0 2.6096 -0.0064 -0.0822 C 0 0 0 0 0 0 2.5284 1.3215 0.3856 C 0 0 0 0 0 0 1.2863 1.9788 0.4592 C 0 0 0 0 0 0 0.1061 1.3139 0.0645 C 0 0 0 0 0 0 0.1871 -0.0133 -0.4029 C 0 0 0 0 0 0 1.4296 -0.6787 -0.4795 C 0 0 0 0 0 0 1.4792 -2.1085 -0.9882 C 0 0 0 0 0 0 -1.0990 1.9106 0.1220 N 0 0 0 0 0 0 -1.4054 3.2298 0.6616 C 0 0 0 0 0 0 -2.8516 3.6610 0.4631 C 0 0 0 0 0 0 -3.5471 3.2963 -0.7102 C 0 0 0 0 0 0 -4.8814 3.7013 -0.9013 C 0 0 0 0 0 0 -5.5314 4.4811 0.0742 C 0 0 0 0 0 0 -4.8439 4.8696 1.2499 C 0 0 0 0 0 0 -3.5077 4.4583 1.4292 C 0 0 0 0 0 0 -2.8771 4.8638 2.5671 O 0 0 0 0 0 0 -5.3907 5.6398 2.2565 O 0 0 0 0 0 0 -6.7352 6.0723 2.1078 C 0 0 0 0 0 0 4.1897 -0.9860 -1.1753 H 0 0 0 0 0 0 4.7605 -0.0317 0.1917 H 0 0 0 0 0 0 3.9721 -1.5813 0.4783 H 0 0 0 0 0 0 3.4198 1.8480 0.6932 H 0 0 0 0 0 0 1.2572 2.9944 0.8233 H 0 0 0 0 0 0 -0.7108 -0.5296 -0.7080 H 0 0 0 0 0 0 2.1052 -2.1753 -1.8781 H 0 0 0 0 0 0 1.8877 -2.7710 -0.2249 H 0 0 0 0 0 0 0.4861 -2.4739 -1.2505 H 0 0 0 0 0 0 -1.9061 1.3315 -0.0518 H 0 0 0 0 0 0 -1.1650 3.2316 1.7258 H 0 0 0 0 0 0 -0.7661 3.9774 0.1907 H 0 0 0 0 0 0 -3.0535 2.7124 -1.4736 H 0 0 0 0 0 0 -5.4059 3.4164 -1.8019 H 0 0 0 0 0 0 -6.5538 4.7736 -0.1067 H 0 0 0 0 0 0 -3.4943 5.3765 3.0719 H 0 0 0 0 0 0 -7.4215 5.2266 2.0456 H 0 0 0 0 0 0 -7.0213 6.6647 2.9768 H 0 0 0 0 0 0 -6.8561 6.7023 1.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC00398617 > -1.44044 > 8.35714e-05 > 1 > ZINC00398617-768 $$$$ ZINC00399189 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.0675 3.3057 0.1833 C 0 0 0 0 0 0 -1.6507 2.7709 0.1413 C 0 0 0 0 0 0 -1.3843 1.4375 0.5052 C 0 0 0 0 0 0 -0.0679 0.9421 0.4613 C 0 0 0 0 0 0 1.0020 1.7760 0.0511 C 0 0 0 0 0 0 0.7315 3.1141 -0.3142 C 0 0 0 0 0 0 -0.5944 3.6071 -0.2699 C 0 0 0 0 0 0 1.8509 3.8876 -0.7159 N 0 0 0 0 0 0 1.9174 5.2167 -1.0982 C 0 0 0 0 0 0 0.9986 6.0290 -1.1693 O 0 0 0 0 0 0 3.6096 5.6829 -1.5042 S 0 0 0 0 0 0 3.5072 7.3719 -2.0021 C 0 0 0 0 0 0 3.5913 7.7054 -3.3681 C 0 0 0 0 0 0 3.5227 9.0546 -3.7667 C 0 0 0 0 0 0 3.3703 10.0682 -2.8014 C 0 0 0 0 0 0 3.2882 9.7351 -1.4341 C 0 0 0 0 0 0 3.3599 8.3861 -1.0349 C 0 0 0 0 0 0 3.3035 11.3693 -3.2006 O 0 0 0 0 0 0 2.3180 1.3608 -0.0180 O 0 0 0 0 0 0 2.6192 0.0205 0.3427 C 0 0 0 0 0 0 -3.5366 3.2047 -0.7956 H 0 0 0 0 0 0 -3.6709 2.7639 0.9122 H 0 0 0 0 0 0 -3.0749 4.3607 0.4594 H 0 0 0 0 0 0 -2.1888 0.7877 0.8186 H 0 0 0 0 0 0 0.0928 -0.0853 0.7480 H 0 0 0 0 0 0 -0.8235 4.6240 -0.5492 H 0 0 0 0 0 0 2.7331 3.3984 -0.7178 H 0 0 0 0 0 0 3.7051 6.9293 -4.1100 H 0 0 0 0 0 0 3.5840 9.3119 -4.8140 H 0 0 0 0 0 0 3.1683 10.5016 -0.6833 H 0 0 0 0 0 0 3.2903 8.1273 0.0112 H 0 0 0 0 0 0 3.1560 11.9777 -2.4936 H 0 0 0 0 0 0 3.6905 -0.1490 0.2356 H 0 0 0 0 0 0 2.3565 -0.1816 1.3821 H 0 0 0 0 0 0 2.1071 -0.6918 -0.3057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00399189 > -9.05224 > 0.000111884 > 1 > ZINC00399189-769 $$$$ ZINC00399905 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4609 4.6012 -0.0904 C 0 0 0 0 0 0 0.7712 3.2594 -0.0437 C 0 0 0 0 0 0 -0.6420 3.0288 0.0671 C 0 0 0 0 0 0 -0.8478 1.6733 0.0719 C 0 0 0 0 0 0 0.3904 1.0830 -0.0241 N 0 0 0 0 0 0 0.5838 0.0906 -0.0423 H 0 0 0 0 0 0 1.3833 2.0322 -0.0943 C 0 0 0 0 0 0 2.7865 1.6165 -0.2006 C 0 0 0 0 0 0 3.7196 2.4142 -0.2936 O 0 0 0 0 0 0 2.9312 0.2789 -0.1816 O 0 0 0 0 0 0 4.2313 -0.2749 -0.2758 C 0 0 0 0 0 0 4.1991 -1.7869 -0.1783 C 0 0 0 0 0 0 3.6232 -2.4087 0.9493 C 0 0 0 0 0 0 3.5990 -3.8138 1.0476 C 0 0 0 0 0 0 4.1533 -4.6010 0.0196 C 0 0 0 0 0 0 4.7327 -3.9831 -1.1058 C 0 0 0 0 0 0 4.7571 -2.5778 -1.2042 C 0 0 0 0 0 0 -2.0953 0.8581 0.1622 C 0 0 0 0 0 0 -1.7196 4.0824 0.1562 C 0 0 0 0 0 0 -2.1214 4.6040 -1.2282 C 0 0 0 0 0 0 -3.1424 5.5741 -1.1005 O 0 0 0 0 0 0 2.1120 4.6613 -0.9627 H 0 0 0 0 0 0 0.7464 5.4213 -0.1453 H 0 0 0 0 0 0 2.0721 4.7391 0.8017 H 0 0 0 0 0 0 4.6895 0.0248 -1.2195 H 0 0 0 0 0 0 4.8589 0.1141 0.5276 H 0 0 0 0 0 0 3.1985 -1.8061 1.7395 H 0 0 0 0 0 0 3.1563 -4.2876 1.9121 H 0 0 0 0 0 0 4.1354 -5.6789 0.0950 H 0 0 0 0 0 0 5.1591 -4.5875 -1.8936 H 0 0 0 0 0 0 5.2035 -2.1101 -2.0700 H 0 0 0 0 0 0 -2.4476 0.8082 1.1927 H 0 0 0 0 0 0 -2.8890 1.2984 -0.4418 H 0 0 0 0 0 0 -1.9349 -0.1605 -0.1912 H 0 0 0 0 0 0 -2.5881 3.6626 0.6642 H 0 0 0 0 0 0 -1.3677 4.9010 0.7843 H 0 0 0 0 0 0 -1.2604 5.0449 -1.7323 H 0 0 0 0 0 0 -2.4769 3.7828 -1.8520 H 0 0 0 0 0 0 -3.3633 5.8979 -1.9610 H 0 0 0 0 0 0 1 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 18 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 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 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 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00399905 > 8.51445 > 7.64939e-05 > 1 > ZINC00399905-770 $$$$ ZINC00400425 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.7684 -5.4082 9.1632 C 0 0 0 0 0 0 -0.3939 -4.3956 8.0959 C 0 0 0 0 0 0 -0.0323 -4.8475 6.8105 C 0 0 0 0 0 0 0.3181 -3.9316 5.8015 C 0 0 0 0 0 0 0.3070 -2.5423 6.0657 C 0 0 0 0 0 0 -0.0483 -2.0939 7.3554 C 0 0 0 0 0 0 -0.4008 -3.0082 8.3706 C 0 0 0 0 0 0 -0.7834 -2.4868 9.7445 C 0 0 0 0 0 0 0.6573 -1.5544 5.1065 N 0 0 0 0 0 0 0.8482 -1.6962 3.7413 C 0 0 0 0 0 0 0.7151 -2.7104 3.0606 O 0 0 0 0 0 0 1.2789 -0.1195 2.9863 S 0 0 0 0 0 0 1.7537 -0.4440 1.3067 C 0 0 0 0 0 0 3.0059 0.0303 0.8648 C 0 0 0 0 0 0 3.4000 -0.1388 -0.4769 C 0 0 0 0 0 0 2.5361 -0.7769 -1.3872 C 0 0 0 0 0 0 1.2843 -1.2530 -0.9525 C 0 0 0 0 0 0 0.8921 -1.0977 0.3911 C 0 0 0 0 0 0 -0.3092 -1.6093 0.7829 O 0 0 0 0 0 0 -1.7880 -5.2386 9.5096 H 0 0 0 0 0 0 -0.7112 -6.4282 8.7821 H 0 0 0 0 0 0 -0.0936 -5.3323 10.0158 H 0 0 0 0 0 0 -0.0192 -5.9043 6.5864 H 0 0 0 0 0 0 0.5968 -4.3234 4.8353 H 0 0 0 0 0 0 -0.0567 -1.0357 7.5721 H 0 0 0 0 0 0 -1.8008 -2.7869 9.9964 H 0 0 0 0 0 0 -0.1074 -2.8803 10.5039 H 0 0 0 0 0 0 -0.7365 -1.3985 9.7875 H 0 0 0 0 0 0 0.7618 -0.6092 5.4385 H 0 0 0 0 0 0 3.6630 0.5367 1.5560 H 0 0 0 0 0 0 4.3605 0.2281 -0.8091 H 0 0 0 0 0 0 2.8322 -0.9051 -2.4184 H 0 0 0 0 0 0 0.6247 -1.7506 -1.6486 H 0 0 0 0 0 0 -0.2021 -2.0495 1.6250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 M END > ZINC00400425 > -6.67219 > 0.000152372 > 1 > ZINC00400425-771 $$$$ ZINC00403003 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5931 3.1935 1.4742 C 0 0 0 0 0 0 -0.3882 1.9931 1.4389 C 0 0 1 0 0 0 -0.1543 1.2205 2.7591 C 0 0 0 0 0 0 -1.1103 0.9348 3.6582 C 0 0 0 0 0 0 -2.4326 1.3606 3.4298 C 0 0 0 0 0 0 -2.8322 2.0995 2.3694 C 0 0 0 0 0 0 -4.2347 2.2748 2.5473 C 0 0 0 0 0 0 -4.5559 1.6159 3.7051 C 0 0 0 0 0 0 -3.4524 1.0423 4.2660 O 0 0 0 0 0 0 -1.8717 2.5772 1.3032 C 0 0 2 0 0 0 -1.8167 3.6490 1.4979 H 0 0 0 0 0 0 -2.4961 2.4499 -0.0962 C 0 0 0 0 0 0 -1.4462 2.6833 -1.1787 C 0 0 0 0 0 0 -0.4383 1.5160 -1.1982 C 0 0 2 0 0 0 -0.0676 1.0074 0.2498 C 0 0 1 0 0 0 -0.7279 0.1637 0.4544 H 0 0 0 0 0 0 1.3745 0.4062 0.2962 C 0 0 0 0 0 0 1.8549 -0.2486 -1.0177 C 0 0 0 0 0 0 1.3910 0.4878 -2.3095 C 0 0 2 0 0 0 2.2165 0.5357 -3.0205 H 0 0 0 0 0 0 0.8542 1.8816 -1.9525 C 0 0 0 0 0 0 0.1452 -0.1554 -2.9502 C 0 0 1 0 0 0 -1.0052 0.3383 -2.0561 C 0 0 0 0 0 0 -0.0517 0.2327 -4.4359 C 0 0 0 0 0 0 -1.0682 -0.5848 -5.0068 O 0 0 0 0 0 0 0.1944 -1.5610 -3.0187 O 0 0 0 0 0 0 0.6229 3.7399 0.5343 H 0 0 0 0 0 0 0.3093 3.9043 2.2514 H 0 0 0 0 0 0 1.6146 2.8984 1.7075 H 0 0 0 0 0 0 0.8554 0.8985 2.9651 H 0 0 0 0 0 0 -0.8944 0.3940 4.5675 H 0 0 0 0 0 0 -4.9219 2.8120 1.9106 H 0 0 0 0 0 0 -5.4769 1.4619 4.2484 H 0 0 0 0 0 0 -3.3155 3.1613 -0.2028 H 0 0 0 0 0 0 -2.9332 1.4582 -0.2234 H 0 0 0 0 0 0 -0.9449 3.6333 -0.9989 H 0 0 0 0 0 0 -1.9268 2.8004 -2.1504 H 0 0 0 0 0 0 2.0981 1.1838 0.5274 H 0 0 0 0 0 0 1.4612 -0.3196 1.1049 H 0 0 0 0 0 0 2.9444 -0.2838 -1.0033 H 0 0 0 0 0 0 1.5494 -1.2943 -1.0212 H 0 0 0 0 0 0 1.5520 2.4746 -1.3606 H 0 0 0 0 0 0 0.6394 2.4634 -2.8488 H 0 0 0 0 0 0 -1.8506 0.6439 -2.6731 H 0 0 0 0 0 0 -1.3915 -0.4738 -1.4404 H 0 0 0 0 0 0 -0.3205 1.2840 -4.5462 H 0 0 0 0 0 0 0.8727 0.0792 -4.9957 H 0 0 0 0 0 0 -1.1885 -0.3306 -5.9106 H 0 0 0 0 0 0 -0.4177 -1.7539 -3.7266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 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 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 23 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 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00403003 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_S_26_24_19_23 > 57.2192 > 0.000133589 > 1 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_S_26_24_19_23 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_S_26_24_19_23 > ZINC00403003-772 $$$$ ZINC00405331 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5672 -0.3502 -3.7453 C 0 0 0 0 0 0 -0.1648 0.1065 -2.4744 C 0 0 1 0 0 0 -0.1983 1.1958 -2.5003 H 0 0 0 0 0 0 -1.6120 -0.4178 -2.4453 C 0 0 0 0 0 0 -2.3672 0.0247 -1.1789 C 0 0 1 0 0 0 -3.3159 -0.5132 -1.1359 H 0 0 0 0 0 0 -1.5845 -0.3324 0.1026 C 0 0 0 0 0 0 -0.0929 0.1003 0.1150 C 0 0 0 0 0 0 0.5917 -0.3357 -1.2043 C 0 0 0 0 0 0 0.0595 1.6214 0.3369 C 0 0 0 0 0 0 0.6104 -0.6036 1.2925 C 0 0 0 0 0 0 -2.6266 1.4218 -1.2136 O 0 0 0 0 0 0 -3.7981 1.8953 -1.6693 C 0 0 0 0 0 0 -4.7064 1.2215 -2.1646 O 0 0 0 0 0 0 -3.9111 3.4257 -1.5830 C 0 0 2 0 0 0 -3.1783 3.8419 -2.2748 H 0 0 0 0 0 0 -3.6101 3.9539 -0.1847 C 0 0 0 0 0 0 -4.6097 3.9653 0.8137 C 0 0 0 0 0 0 -4.3175 4.4404 2.1071 C 0 0 0 0 0 0 -3.0246 4.9089 2.4101 C 0 0 0 0 0 0 -2.0255 4.9065 1.4180 C 0 0 0 0 0 0 -2.3186 4.4336 0.1240 C 0 0 0 0 0 0 -5.1946 3.8050 -2.0415 O 0 0 0 0 0 0 0.0490 -0.0097 -4.6424 H 0 0 0 0 0 0 1.5803 0.0519 -3.7815 H 0 0 0 0 0 0 0.6399 -1.4371 -3.7963 H 0 0 0 0 0 0 -1.6014 -1.5078 -2.4843 H 0 0 0 0 0 0 -2.1545 -0.0906 -3.3331 H 0 0 0 0 0 0 -1.6311 -1.4168 0.2112 H 0 0 0 0 0 0 -2.1044 0.0684 0.9740 H 0 0 0 0 0 0 1.6130 0.0479 -1.2323 H 0 0 0 0 0 0 0.6855 -1.4230 -1.2191 H 0 0 0 0 0 0 1.1078 1.9047 0.4358 H 0 0 0 0 0 0 -0.3470 2.2101 -0.4824 H 0 0 0 0 0 0 -0.4513 1.9432 1.2455 H 0 0 0 0 0 0 0.1606 -0.3278 2.2472 H 0 0 0 0 0 0 0.5521 -1.6895 1.2075 H 0 0 0 0 0 0 1.6677 -0.3400 1.3418 H 0 0 0 0 0 0 -5.6047 3.6111 0.5839 H 0 0 0 0 0 0 -5.0872 4.4475 2.8651 H 0 0 0 0 0 0 -2.8012 5.2741 3.4021 H 0 0 0 0 0 0 -1.0342 5.2686 1.6492 H 0 0 0 0 0 0 -1.5454 4.4335 -0.6304 H 0 0 0 0 0 0 -5.5266 3.0374 -2.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 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 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00405331 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_S_23_13_17_16 > 28.5474 > 8.63062e-05 > 1 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_S_23_13_17_16 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_S_23_13_17_16 > ZINC00405331-773 $$$$ ZINC00407239 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6576 9.1151 3.2308 C 0 0 0 0 0 0 -1.4442 8.0901 2.1326 C 0 0 0 0 0 0 -1.3203 6.7242 2.4634 C 0 0 0 0 0 0 -1.1215 5.7590 1.4513 C 0 0 0 0 0 0 -1.0459 6.1591 0.1006 C 0 0 0 0 0 0 -1.1696 7.5234 -0.2279 C 0 0 0 0 0 0 -1.3676 8.4864 0.7797 C 0 0 0 0 0 0 -1.4840 9.7999 0.4326 O 0 0 0 0 0 0 -0.8570 5.2502 -0.9136 O 0 0 0 0 0 0 -0.7284 3.9100 -0.6303 C 0 0 0 0 0 0 -0.7658 3.4135 0.6360 C 0 0 0 0 0 0 -0.9850 4.3224 1.7787 C 0 0 0 0 0 0 -1.0392 3.9105 2.9396 O 0 0 0 0 0 0 -0.6539 2.0817 0.9725 O 0 0 0 0 0 0 0.2622 1.2839 0.3376 C 0 0 0 0 0 0 1.6444 1.5465 0.4511 C 0 0 0 0 0 0 2.5769 0.7103 -0.1940 C 0 0 0 0 0 0 2.1319 -0.3955 -0.9428 C 0 0 0 0 0 0 0.7548 -0.6700 -1.0427 C 0 0 0 0 0 0 -0.1789 0.1651 -0.3980 C 0 0 0 0 0 0 3.0280 -1.1971 -1.5631 F 0 0 0 0 0 0 -0.5898 3.1119 -1.9142 C 0 0 0 0 0 0 -2.5997 9.6430 3.0805 H 0 0 0 0 0 0 -1.6917 8.6431 4.2132 H 0 0 0 0 0 0 -0.8444 9.8414 3.2365 H 0 0 0 0 0 0 -1.3769 6.4091 3.4964 H 0 0 0 0 0 0 -1.1128 7.8326 -1.2613 H 0 0 0 0 0 0 -1.6173 10.3671 1.1752 H 0 0 0 0 0 0 1.9900 2.3885 1.0328 H 0 0 0 0 0 0 3.6350 0.9110 -0.1138 H 0 0 0 0 0 0 0.4195 -1.5239 -1.6122 H 0 0 0 0 0 0 -1.2351 -0.0488 -0.4699 H 0 0 0 0 0 0 -1.2831 2.2713 -1.9222 H 0 0 0 0 0 0 -0.8162 3.7345 -2.7803 H 0 0 0 0 0 0 0.4271 2.7372 -2.0310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00407239 > 11.9327 > 0.000130248 > 1 > ZINC00407239-774 $$$$ ZINC00408148 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.6746 3.7215 -3.3612 C 0 0 0 0 0 0 2.8064 4.4062 -2.6524 C 0 0 0 0 0 0 3.0812 4.5706 -1.2791 C 0 0 0 0 0 0 2.3945 4.1414 -0.1280 C 0 0 0 0 0 0 2.9400 4.4936 1.1334 C 0 0 0 0 0 0 2.2862 4.1162 2.3285 C 0 0 0 0 0 0 2.8301 4.4612 3.5787 C 0 0 0 0 0 0 4.0312 5.1884 3.6395 C 0 0 0 0 0 0 4.6832 5.5701 2.4520 C 0 0 0 0 0 0 4.1604 5.2384 1.1847 C 0 0 0 0 0 0 4.8364 5.6399 0.0795 N 0 0 0 0 0 0 4.2605 5.2902 -1.0977 C 0 0 0 0 0 0 4.6380 5.5161 -2.4136 N 0 0 0 0 0 0 5.4657 6.0208 -2.6968 H 0 0 0 0 0 0 3.7743 4.9877 -3.3489 N 0 0 0 0 0 0 1.2314 3.4184 -0.2473 O 0 0 0 0 0 0 1.2861 2.0537 -0.0910 C 0 0 0 0 0 0 0.2184 1.4138 0.5664 C 0 0 0 0 0 0 0.2248 0.0173 0.7436 C 0 0 0 0 0 0 1.2920 -0.7663 0.2635 C 0 0 0 0 0 0 2.3618 -0.1239 -0.4073 C 0 0 0 0 0 0 2.3562 1.2732 -0.5852 C 0 0 0 0 0 0 1.2156 -2.1239 0.4820 O 0 0 0 0 0 0 2.2815 -2.9388 0.0165 C 0 0 0 0 0 0 0.7150 3.9967 -2.9241 H 0 0 0 0 0 0 1.6448 3.9906 -4.4174 H 0 0 0 0 0 0 1.7727 2.6382 -3.2977 H 0 0 0 0 0 0 1.3616 3.5591 2.2957 H 0 0 0 0 0 0 2.3266 4.1684 4.4894 H 0 0 0 0 0 0 4.4549 5.4569 4.5961 H 0 0 0 0 0 0 5.6045 6.1310 2.5103 H 0 0 0 0 0 0 -0.6111 1.9967 0.9389 H 0 0 0 0 0 0 -0.5986 -0.4619 1.2528 H 0 0 0 0 0 0 3.2000 -0.6804 -0.7974 H 0 0 0 0 0 0 3.1824 1.7348 -1.1060 H 0 0 0 0 0 0 2.3857 -2.8780 -1.0676 H 0 0 0 0 0 0 3.2270 -2.6660 0.4872 H 0 0 0 0 0 0 2.0760 -3.9788 0.2695 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 15 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 16 1 0 0 0 5 10 1 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 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 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 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00408148 > 1.0332 > 0.00010476 > 1 > ZINC00408148-775 $$$$ ZINC00408148 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.5922 3.7727 -3.2661 C 0 0 0 0 0 0 2.7673 4.4687 -2.6604 C 0 0 0 0 0 0 3.0432 4.5928 -1.3075 C 0 0 0 0 0 0 2.3716 4.1329 -0.1607 C 0 0 0 0 0 0 2.9274 4.4603 1.0982 C 0 0 0 0 0 0 2.3036 4.0608 2.3018 C 0 0 0 0 0 0 2.8778 4.3928 3.5426 C 0 0 0 0 0 0 4.0763 5.1272 3.5829 C 0 0 0 0 0 0 4.6958 5.5290 2.3841 C 0 0 0 0 0 0 4.1382 5.2081 1.1293 C 0 0 0 0 0 0 4.7600 5.6139 0.0005 N 0 0 0 0 0 0 4.2222 5.3189 -1.1952 C 0 0 0 0 0 0 4.6937 5.6444 -2.4213 N 0 0 0 0 0 0 3.9019 5.2252 -4.3153 H 0 0 0 0 0 0 3.7898 5.1188 -3.3160 N 0 0 0 0 0 0 1.2140 3.4001 -0.2780 O 0 0 0 0 0 0 1.2740 2.0360 -0.1132 C 0 0 0 0 0 0 0.1624 1.3859 0.4554 C 0 0 0 0 0 0 0.1694 -0.0098 0.6390 C 0 0 0 0 0 0 1.2824 -0.7827 0.2552 C 0 0 0 0 0 0 2.3978 -0.1305 -0.3257 C 0 0 0 0 0 0 2.3912 1.2657 -0.5109 C 0 0 0 0 0 0 1.2034 -2.1401 0.4734 O 0 0 0 0 0 0 2.3222 -2.9416 0.1233 C 0 0 0 0 0 0 0.6585 4.1471 -2.8457 H 0 0 0 0 0 0 1.5564 3.9273 -4.3444 H 0 0 0 0 0 0 1.6391 2.6990 -3.0839 H 0 0 0 0 0 0 1.3820 3.4980 2.2822 H 0 0 0 0 0 0 2.3997 4.0848 4.4619 H 0 0 0 0 0 0 4.5230 5.3859 4.5316 H 0 0 0 0 0 0 5.6151 6.0951 2.4216 H 0 0 0 0 0 0 -0.7015 1.9607 0.7554 H 0 0 0 0 0 0 -0.6883 -0.4964 1.0799 H 0 0 0 0 0 0 3.2729 -0.6784 -0.6391 H 0 0 0 0 0 0 3.2547 1.7345 -0.9604 H 0 0 0 0 0 0 2.5291 -2.8918 -0.9466 H 0 0 0 0 0 0 3.2136 -2.6468 0.6787 H 0 0 0 0 0 0 2.1104 -3.9821 0.3693 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 15 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 10 1 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 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 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 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00408148 > 6.08588 > 7.38788e-05 > 1 > ZINC00408148-776 $$$$ ZINC00411147 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.0105 1.7047 1.1485 C 0 0 0 0 0 0 5.1521 0.8867 0.1806 C 0 0 0 0 0 0 5.9697 0.3861 -1.0143 C 0 0 0 0 0 0 4.5219 -0.2193 0.8922 N 0 0 0 0 0 0 3.2766 -0.6945 0.4507 C 0 0 0 0 0 0 2.8705 -1.9353 -0.0040 C 0 0 0 0 0 0 1.5101 -1.8872 -0.3269 N 0 0 0 0 0 0 1.0874 -0.6587 -0.0536 C 0 0 0 0 0 0 2.1478 0.1209 0.4621 N 0 0 0 0 0 0 1.9634 1.4077 0.8754 C 0 0 0 0 0 0 0.7248 1.9901 0.7594 C 0 0 0 0 0 0 -0.3604 1.2577 0.2233 C 0 0 0 0 0 0 -0.1888 -0.0493 -0.1736 C 0 0 0 0 0 0 0.4926 3.6181 1.2730 Cl 0 0 0 0 0 0 3.6265 -3.2003 -0.1713 C 0 0 0 0 0 0 5.0240 -3.1596 -0.3825 C 0 0 0 0 0 0 5.7807 -4.3398 -0.5166 C 0 0 0 0 0 0 5.1464 -5.5917 -0.4396 C 0 0 0 0 0 0 3.7566 -5.6568 -0.2371 C 0 0 0 0 0 0 2.9991 -4.4764 -0.1089 C 0 0 0 0 0 0 1.6525 -4.5997 0.0692 O 0 0 0 0 0 0 5.4131 2.0904 1.9754 H 0 0 0 0 0 0 6.8178 1.1073 1.5733 H 0 0 0 0 0 0 6.4618 2.5606 0.6456 H 0 0 0 0 0 0 4.3868 1.5494 -0.2233 H 0 0 0 0 0 0 5.3474 -0.1716 -1.7152 H 0 0 0 0 0 0 6.4020 1.2223 -1.5649 H 0 0 0 0 0 0 6.7927 -0.2569 -0.7015 H 0 0 0 0 0 0 5.1742 -0.9497 1.1525 H 0 0 0 0 0 0 2.8253 1.9077 1.2986 H 0 0 0 0 0 0 -1.3367 1.7265 0.1361 H 0 0 0 0 0 0 -1.0117 -0.6319 -0.5717 H 0 0 0 0 0 0 5.5311 -2.2136 -0.4544 H 0 0 0 0 0 0 6.8475 -4.2838 -0.6794 H 0 0 0 0 0 0 5.7207 -6.5011 -0.5406 H 0 0 0 0 0 0 3.2642 -6.6170 -0.1843 H 0 0 0 0 0 0 1.2612 -3.7325 -0.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 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 30 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 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 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00411147 > 20.9911 > 0.000108056 > 1 > ZINC00411147-777 $$$$ ZINC00413675 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.2325 3.0865 -2.9162 C 0 0 0 0 0 0 5.1361 2.9939 -1.6805 C 0 0 0 0 0 0 5.9705 4.2633 -1.4934 C 0 0 0 0 0 0 4.3434 2.7430 -0.4871 N 0 0 0 0 0 0 3.8849 1.4332 -0.2819 C 0 0 0 0 0 0 2.6226 0.8879 -0.3531 C 0 0 0 0 0 0 2.6817 -0.4856 -0.1308 N 0 0 0 0 0 0 3.9567 -0.7768 0.1062 C 0 0 0 0 0 0 4.7502 0.3923 0.0319 N 0 0 0 0 0 0 6.0961 0.3736 0.2535 C 0 0 0 0 0 0 6.7234 -0.8173 0.5451 C 0 0 0 0 0 0 5.9741 -2.0162 0.6184 C 0 0 0 0 0 0 4.6140 -1.9996 0.4052 C 0 0 0 0 0 0 1.3335 1.5316 -0.6330 C 0 0 0 0 0 0 0.3431 0.8491 -1.3727 C 0 0 0 0 0 0 -0.8902 1.4669 -1.6581 C 0 0 0 0 0 0 -1.1458 2.7730 -1.2020 C 0 0 0 0 0 0 -0.1677 3.4607 -0.4572 C 0 0 0 0 0 0 1.0656 2.8403 -0.1748 C 0 0 0 0 0 0 -2.3425 3.3616 -1.4832 O 0 0 0 0 0 0 3.5109 3.8993 -2.8288 H 0 0 0 0 0 0 4.8205 3.2623 -3.8175 H 0 0 0 0 0 0 3.6744 2.1622 -3.0710 H 0 0 0 0 0 0 5.8256 2.1634 -1.8377 H 0 0 0 0 0 0 6.6287 4.1760 -0.6283 H 0 0 0 0 0 0 6.5994 4.4505 -2.3644 H 0 0 0 0 0 0 5.3405 5.1408 -1.3450 H 0 0 0 0 0 0 3.5827 3.4062 -0.4245 H 0 0 0 0 0 0 6.5961 1.3337 0.1937 H 0 0 0 0 0 0 7.7958 -0.8317 0.7227 H 0 0 0 0 0 0 6.4697 -2.9554 0.8495 H 0 0 0 0 0 0 4.0196 -2.9041 0.4628 H 0 0 0 0 0 0 0.5342 -0.1548 -1.7233 H 0 0 0 0 0 0 -1.6405 0.9362 -2.2260 H 0 0 0 0 0 0 -0.3521 4.4606 -0.0937 H 0 0 0 0 0 0 1.8033 3.3666 0.4114 H 0 0 0 0 0 0 -2.4363 4.2282 -1.1203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00413675 > 22.8038 > 9.0395e-05 > 1 > ZINC00413675-778 $$$$ ZINC00413675 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.2125 3.1945 -2.9184 C 0 0 0 0 0 0 5.1677 2.9722 -1.7386 C 0 0 0 0 0 0 6.1288 4.1516 -1.5641 C 0 0 0 0 0 0 4.4211 2.7538 -0.5082 N 0 0 0 0 0 0 3.9075 1.4759 -0.2839 C 0 0 0 0 0 0 2.6355 0.9401 -0.3380 C 0 0 0 0 0 0 3.9958 -0.7261 0.1909 C 0 0 0 0 0 0 4.6903 0.3907 0.0545 N 0 0 0 0 0 0 6.0500 0.4182 0.2686 C 0 0 0 0 0 0 6.6822 -0.7614 0.6094 C 0 0 0 0 0 0 5.9266 -1.9604 0.7380 C 0 0 0 0 0 0 4.5593 -1.9470 0.5296 C 0 0 0 0 0 0 1.3313 1.5380 -0.6269 C 0 0 0 0 0 0 0.3909 0.8571 -1.4323 C 0 0 0 0 0 0 -0.8642 1.4359 -1.7015 C 0 0 0 0 0 0 -1.1903 2.6962 -1.1690 C 0 0 0 0 0 0 -0.2588 3.3826 -0.3664 C 0 0 0 0 0 0 0.9976 2.8040 -0.0976 C 0 0 0 0 0 0 -2.4101 3.2370 -1.4397 O 0 0 0 0 0 0 3.5827 4.0726 -2.7697 H 0 0 0 0 0 0 4.7684 3.3474 -3.8446 H 0 0 0 0 0 0 3.5580 2.3369 -3.0762 H 0 0 0 0 0 0 5.7653 2.0863 -1.9599 H 0 0 0 0 0 0 6.8248 3.9797 -0.7424 H 0 0 0 0 0 0 6.7234 4.3096 -2.4650 H 0 0 0 0 0 0 5.5956 5.0805 -1.3576 H 0 0 0 0 0 0 3.7326 3.4880 -0.3905 H 0 0 0 0 0 0 6.5348 1.3874 0.1645 H 0 0 0 0 0 0 7.7581 -0.7639 0.7838 H 0 0 0 0 0 0 6.4263 -2.8891 1.0087 H 0 0 0 0 0 0 3.9454 -2.8376 0.6268 H 0 0 0 0 0 0 0.6241 -0.1027 -1.8685 H 0 0 0 0 0 0 -1.5811 0.9174 -2.3232 H 0 0 0 0 0 0 -0.4992 4.3509 0.0492 H 0 0 0 0 0 0 1.6994 3.3370 0.5274 H 0 0 0 0 0 0 -2.5609 4.0940 -1.0695 H 0 0 0 0 0 0 2.7184 -0.4252 -0.0469 N 0 3 0 0 0 0 1.9203 -1.0423 -0.0033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 13 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 37 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 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 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00413675 > 37.8488 > 0.000140212 > 1 > ZINC00413675-779 $$$$ ZINC00413684 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2816 1.6399 0.0043 C 0 0 0 0 0 0 0.0546 0.1432 0.1061 C 0 0 0 0 0 0 -0.0119 -0.4697 1.3379 C 0 0 0 0 0 0 -0.2469 -1.8620 1.4272 C 0 0 0 0 0 0 -0.3966 -2.6148 0.2839 C 0 0 0 0 0 0 -0.3089 -2.0174 -0.9410 N 0 0 0 0 0 0 -0.1045 -0.6258 -1.0815 C 0 0 0 0 0 0 -0.1172 -0.2865 -2.3676 N 0 0 0 0 0 0 -0.3223 -1.4599 -3.0987 C 0 0 0 0 0 0 -0.4079 -2.5332 -2.2316 C 0 0 0 0 0 0 -0.5991 -3.9066 -2.4578 N 0 0 0 0 0 0 0.4284 -4.8446 -2.0212 C 0 0 0 0 0 0 -0.2101 -6.1946 -1.6851 C 0 0 0 0 0 0 1.5342 -4.9891 -3.0717 C 0 0 0 0 0 0 -0.4190 -1.3992 -4.5775 C 0 0 0 0 0 0 -0.0844 -2.5347 -5.3505 C 0 0 0 0 0 0 -0.1914 -2.5243 -6.7547 C 0 0 0 0 0 0 -0.6403 -1.3675 -7.4150 C 0 0 0 0 0 0 -0.9721 -0.2238 -6.6677 C 0 0 0 0 0 0 -0.8594 -0.2324 -5.2638 C 0 0 0 0 0 0 -1.1787 0.9108 -4.5917 O 0 0 0 0 0 0 1.0099 1.8602 -0.7775 H 0 0 0 0 0 0 -0.6509 2.1433 -0.2523 H 0 0 0 0 0 0 0.6542 2.0575 0.9398 H 0 0 0 0 0 0 0.1024 0.1182 2.2447 H 0 0 0 0 0 0 -0.3171 -2.3410 2.4005 H 0 0 0 0 0 0 -0.6037 -3.6785 0.2796 H 0 0 0 0 0 0 -0.9756 -4.1220 -3.3731 H 0 0 0 0 0 0 0.9069 -4.4703 -1.1164 H 0 0 0 0 0 0 -0.6886 -6.6410 -2.5574 H 0 0 0 0 0 0 0.5355 -6.9010 -1.3189 H 0 0 0 0 0 0 -0.9684 -6.0884 -0.9087 H 0 0 0 0 0 0 1.1546 -5.4045 -4.0055 H 0 0 0 0 0 0 2.0018 -4.0282 -3.2899 H 0 0 0 0 0 0 2.3211 -5.6550 -2.7160 H 0 0 0 0 0 0 0.2708 -3.4286 -4.8689 H 0 0 0 0 0 0 0.0722 -3.4038 -7.3246 H 0 0 0 0 0 0 -0.7256 -1.3526 -8.4918 H 0 0 0 0 0 0 -1.3108 0.6698 -7.1716 H 0 0 0 0 0 0 -0.8895 0.8064 -3.6843 H 0 0 0 0 0 0 1 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 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 29 1 0 0 0 13 30 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 14 35 1 0 0 0 15 20 2 0 0 0 15 16 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 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 M END > ZINC00413684 > 40.7145 > 9.47296e-05 > 1 > ZINC00413684-780 $$$$ ZINC00413684 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1051 1.5999 0.0114 C 0 0 0 0 0 0 -0.0717 0.0981 0.1543 C 0 0 0 0 0 0 -0.1027 -0.5174 1.3927 C 0 0 0 0 0 0 -0.2851 -1.9267 1.4829 C 0 0 0 0 0 0 -0.4221 -2.6818 0.3330 C 0 0 0 0 0 0 -0.3676 -2.0354 -0.8819 N 0 0 0 0 0 0 -0.2169 -0.7268 -0.9506 C 0 0 0 0 0 0 -0.4264 -1.5590 -3.0036 C 0 0 0 0 0 0 -0.4935 -2.6314 -2.1230 C 0 0 0 0 0 0 -0.6462 -4.0130 -2.2661 N 0 0 0 0 0 0 0.5231 -4.8535 -2.0438 C 0 0 0 0 0 0 0.0835 -6.2688 -1.6575 C 0 0 0 0 0 0 1.4368 -4.8666 -3.2760 C 0 0 0 0 0 0 -0.4924 -1.4320 -4.4807 C 0 0 0 0 0 0 -0.6276 -2.6035 -5.2631 C 0 0 0 0 0 0 -0.6948 -2.5464 -6.6672 C 0 0 0 0 0 0 -0.6282 -1.3064 -7.3216 C 0 0 0 0 0 0 -0.4929 -0.1274 -6.5697 C 0 0 0 0 0 0 -0.4237 -0.1767 -5.1615 C 0 0 0 0 0 0 -0.2892 1.0195 -4.5020 O 0 0 0 0 0 0 0.9893 1.8257 -0.5864 H 0 0 0 0 0 0 -0.7628 2.0416 -0.4803 H 0 0 0 0 0 0 0.2243 2.0867 0.9803 H 0 0 0 0 0 0 0.0029 0.0746 2.2994 H 0 0 0 0 0 0 -0.3238 -2.4137 2.4564 H 0 0 0 0 0 0 -0.5859 -3.7574 0.2955 H 0 0 0 0 0 0 -1.1495 -4.2944 -3.0995 H 0 0 0 0 0 0 1.1023 -4.4473 -1.2130 H 0 0 0 0 0 0 -0.4875 -6.7462 -2.4549 H 0 0 0 0 0 0 0.9457 -6.9038 -1.4490 H 0 0 0 0 0 0 -0.5390 -6.2637 -0.7623 H 0 0 0 0 0 0 0.9371 -5.2903 -4.1478 H 0 0 0 0 0 0 1.7787 -3.8647 -3.5370 H 0 0 0 0 0 0 2.3271 -5.4694 -3.0910 H 0 0 0 0 0 0 -0.6783 -3.5746 -4.8008 H 0 0 0 0 0 0 -0.7970 -3.4554 -7.2443 H 0 0 0 0 0 0 -0.6798 -1.2599 -8.4007 H 0 0 0 0 0 0 -0.4424 0.8153 -7.0959 H 0 0 0 0 0 0 -0.2738 1.7521 -5.1076 H 0 0 0 0 0 0 -0.2453 -0.4085 -2.2386 N 0 3 0 0 0 0 -0.1737 0.5041 -2.6839 H 0 0 0 0 0 0 1 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 40 2 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 8 40 1 0 0 0 9 10 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 11 28 1 0 0 0 12 29 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 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00413684 > 38.6361 > 8.89127e-05 > 1 > ZINC00413684-781 $$$$ ZINC00413697 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.9840 -4.5124 -2.2490 C 0 0 0 0 0 0 -2.1589 -3.3205 -1.8105 C 0 0 0 0 0 0 -2.0802 -2.1405 -2.5977 C 0 0 0 0 0 0 -1.3381 -1.0486 -2.2083 C 0 0 0 0 0 0 -0.6599 -1.0784 -1.0286 N 0 0 0 0 0 0 -0.6666 -2.2223 -0.2073 C 0 0 0 0 0 0 -1.4431 -3.3334 -0.6294 C 0 0 0 0 0 0 0.1100 -2.0332 0.8549 N 0 0 0 0 0 0 0.6371 -0.7420 0.7501 C 0 0 0 0 0 0 0.1431 -0.1362 -0.3900 C 0 0 0 0 0 0 0.3540 1.1397 -0.9392 N 0 0 0 0 0 0 -0.7861 2.0314 -1.1147 C 0 0 0 0 0 0 -1.0831 2.8149 0.1680 C 0 0 0 0 0 0 -0.5367 2.9655 -2.3014 C 0 0 0 0 0 0 1.5778 -0.2420 1.7817 C 0 0 0 0 0 0 1.6861 1.1477 2.0183 C 0 0 0 0 0 0 2.5890 1.6621 2.9689 C 0 0 0 0 0 0 3.4067 0.7868 3.7044 C 0 0 0 0 0 0 3.3112 -0.5997 3.4912 C 0 0 0 0 0 0 2.4041 -1.1143 2.5447 C 0 0 0 0 0 0 2.3416 -2.4681 2.3915 O 0 0 0 0 0 0 -3.9619 -4.4926 -1.7672 H 0 0 0 0 0 0 -3.1342 -4.5087 -3.3290 H 0 0 0 0 0 0 -2.4882 -5.4466 -1.9830 H 0 0 0 0 0 0 -2.6161 -2.0914 -3.5422 H 0 0 0 0 0 0 -1.2346 -0.1431 -2.7940 H 0 0 0 0 0 0 -1.4502 -4.2073 0.0117 H 0 0 0 0 0 0 1.1788 1.6077 -0.5835 H 0 0 0 0 0 0 -1.6792 1.4470 -1.3354 H 0 0 0 0 0 0 -0.2548 3.4671 0.4455 H 0 0 0 0 0 0 -1.9645 3.4444 0.0415 H 0 0 0 0 0 0 -1.2854 2.1442 1.0040 H 0 0 0 0 0 0 -0.3649 2.3997 -3.2176 H 0 0 0 0 0 0 -1.3941 3.6164 -2.4755 H 0 0 0 0 0 0 0.3336 3.6014 -2.1361 H 0 0 0 0 0 0 1.0639 1.8366 1.4746 H 0 0 0 0 0 0 2.6527 2.7281 3.1340 H 0 0 0 0 0 0 4.1022 1.1743 4.4346 H 0 0 0 0 0 0 3.9328 -1.2765 4.0594 H 0 0 0 0 0 0 1.5733 -2.6664 1.8549 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 27 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 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 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 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 M END > ZINC00413697 > 36.9176 > 6.70956e-05 > 1 > ZINC00413697-782 $$$$ ZINC00413697 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.8601 -4.5614 -2.3737 C 0 0 0 0 0 0 -2.0690 -3.3491 -1.9238 C 0 0 0 0 0 0 -2.0771 -2.1337 -2.6751 C 0 0 0 0 0 0 -1.3621 -1.0227 -2.2721 C 0 0 0 0 0 0 -0.6382 -1.1058 -1.1089 N 0 0 0 0 0 0 -0.6077 -2.2241 -0.4163 C 0 0 0 0 0 0 -1.3033 -3.3692 -0.7678 C 0 0 0 0 0 0 0.6919 -0.7034 0.5612 C 0 0 0 0 0 0 0.1375 -0.1017 -0.5608 C 0 0 0 0 0 0 0.2240 1.1665 -1.1412 N 0 0 0 0 0 0 -0.9234 2.0550 -1.0099 C 0 0 0 0 0 0 -0.9423 2.7331 0.3659 C 0 0 0 0 0 0 -0.9184 3.0858 -2.1425 C 0 0 0 0 0 0 1.6206 -0.2451 1.6240 C 0 0 0 0 0 0 2.0829 1.0921 1.5994 C 0 0 0 0 0 0 2.9638 1.5836 2.5800 C 0 0 0 0 0 0 3.4033 0.7404 3.6125 C 0 0 0 0 0 0 2.9591 -0.5915 3.6620 C 0 0 0 0 0 0 2.0749 -1.0913 2.6830 C 0 0 0 0 0 0 1.6862 -2.4021 2.8045 O 0 0 0 0 0 0 -3.8633 -4.5409 -1.9460 H 0 0 0 0 0 0 -2.9542 -4.5861 -3.4601 H 0 0 0 0 0 0 -2.3747 -5.4871 -2.0623 H 0 0 0 0 0 0 -2.6565 -2.0744 -3.5954 H 0 0 0 0 0 0 -1.3067 -0.0755 -2.8050 H 0 0 0 0 0 0 -1.2320 -4.2516 -0.1392 H 0 0 0 0 0 0 1.0925 1.6548 -0.9564 H 0 0 0 0 0 0 -1.8403 1.4698 -1.0973 H 0 0 0 0 0 0 -0.0669 3.3652 0.5194 H 0 0 0 0 0 0 -1.8216 3.3703 0.4712 H 0 0 0 0 0 0 -0.9780 2.0040 1.1760 H 0 0 0 0 0 0 -0.9384 2.6046 -3.1208 H 0 0 0 0 0 0 -1.7919 3.7368 -2.0837 H 0 0 0 0 0 0 -0.0339 3.7230 -2.1050 H 0 0 0 0 0 0 1.7665 1.7725 0.8271 H 0 0 0 0 0 0 3.3030 2.6100 2.5413 H 0 0 0 0 0 0 4.0805 1.1159 4.3673 H 0 0 0 0 0 0 3.3101 -1.2211 4.4674 H 0 0 0 0 0 0 2.0948 -2.8176 3.5558 H 0 0 0 0 0 0 0.1980 -2.0063 0.6174 N 0 3 0 0 0 0 0.4901 -2.6257 1.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 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 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 40 2 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 8 40 1 0 0 0 9 10 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 11 28 1 0 0 0 12 29 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 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00413697 > 39.9545 > 0.000116455 > 1 > ZINC00413697-783 $$$$ ZINC00413699 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6156 0.5657 0.0705 C 0 0 0 0 0 0 -1.3563 1.3877 -0.1073 C 0 0 0 0 0 0 -1.3664 2.6182 -0.8187 C 0 0 0 0 0 0 -0.2300 3.3767 -0.9854 C 0 0 0 0 0 0 0.9464 2.9498 -0.4538 N 0 0 0 0 0 0 1.0431 1.7355 0.2556 C 0 0 0 0 0 0 -0.1454 0.9746 0.4146 C 0 0 0 0 0 0 2.2944 1.5322 0.6567 N 0 0 0 0 0 0 3.0387 2.6164 0.1985 C 0 0 0 0 0 0 2.2199 3.5053 -0.4610 C 0 0 0 0 0 0 2.4820 4.7544 -1.0433 N 0 0 0 0 0 0 1.9309 5.9277 -0.3839 C 0 0 0 0 0 0 2.7671 6.2940 0.8485 C 0 0 0 0 0 0 1.8460 7.0902 -1.3758 C 0 0 0 0 0 0 4.4799 2.6851 0.4683 C 0 0 0 0 0 0 5.3633 3.2622 -0.4702 C 0 0 0 0 0 0 6.7446 3.3390 -0.2022 C 0 0 0 0 0 0 7.2537 2.8361 1.0112 C 0 0 0 0 0 0 6.3823 2.2544 1.9500 C 0 0 0 0 0 0 5.0022 2.1778 1.6781 C 0 0 0 0 0 0 8.5874 2.9050 1.2837 O 0 0 0 0 0 0 -3.0821 0.7925 1.0295 H 0 0 0 0 0 0 -3.3361 0.7785 -0.7199 H 0 0 0 0 0 0 -2.3907 -0.5009 0.0408 H 0 0 0 0 0 0 -2.2965 2.9782 -1.2510 H 0 0 0 0 0 0 -0.1886 4.3119 -1.5319 H 0 0 0 0 0 0 -0.0660 0.0444 0.9649 H 0 0 0 0 0 0 3.4721 4.8758 -1.2087 H 0 0 0 0 0 0 0.9186 5.7083 -0.0420 H 0 0 0 0 0 0 3.7988 6.5257 0.5821 H 0 0 0 0 0 0 2.3532 7.1658 1.3560 H 0 0 0 0 0 0 2.7862 5.4786 1.5727 H 0 0 0 0 0 0 2.8306 7.3735 -1.7491 H 0 0 0 0 0 0 1.2272 6.8283 -2.2347 H 0 0 0 0 0 0 1.4023 7.9708 -0.9102 H 0 0 0 0 0 0 4.9828 3.6335 -1.4095 H 0 0 0 0 0 0 7.4018 3.7812 -0.9359 H 0 0 0 0 0 0 6.7712 1.8644 2.8793 H 0 0 0 0 0 0 4.3370 1.7285 2.4012 H 0 0 0 0 0 0 9.0992 3.2901 0.5901 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 27 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 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 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 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00413699 > 22.8504 > 9.67983e-05 > 1 > ZINC00413699-784 $$$$ ZINC00413699 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5576 0.5162 -0.0340 C 0 0 0 0 0 0 -1.3019 1.3542 -0.1730 C 0 0 0 0 0 0 -1.3198 2.6153 -0.8442 C 0 0 0 0 0 0 -0.1827 3.3878 -0.9745 C 0 0 0 0 0 0 0.9838 2.9160 -0.4284 N 0 0 0 0 0 0 1.0224 1.7487 0.1823 C 0 0 0 0 0 0 -0.0854 0.9317 0.3433 C 0 0 0 0 0 0 3.0436 2.6550 0.1702 C 0 0 0 0 0 0 2.2080 3.5492 -0.4709 C 0 0 0 0 0 0 2.3990 4.8062 -1.0454 N 0 0 0 0 0 0 1.9024 5.9612 -0.3114 C 0 0 0 0 0 0 2.8856 6.3618 0.7962 C 0 0 0 0 0 0 1.6414 7.1210 -1.2769 C 0 0 0 0 0 0 4.4771 2.6892 0.4632 C 0 0 0 0 0 0 5.3888 3.1643 -0.5049 C 0 0 0 0 0 0 6.7707 3.1943 -0.2315 C 0 0 0 0 0 0 7.2492 2.7487 1.0158 C 0 0 0 0 0 0 6.3469 2.2761 1.9858 C 0 0 0 0 0 0 4.9660 2.2451 1.7123 C 0 0 0 0 0 0 8.5806 2.7683 1.2997 O 0 0 0 0 0 0 -3.0779 0.7611 0.8928 H 0 0 0 0 0 0 -3.2416 0.6951 -0.8646 H 0 0 0 0 0 0 -2.3223 -0.5487 -0.0228 H 0 0 0 0 0 0 -2.2513 2.9837 -1.2726 H 0 0 0 0 0 0 -0.1187 4.3460 -1.4875 H 0 0 0 0 0 0 0.0142 -0.0170 0.8621 H 0 0 0 0 0 0 3.3593 4.9700 -1.3263 H 0 0 0 0 0 0 0.9547 5.7052 0.1651 H 0 0 0 0 0 0 3.8604 6.6380 0.3922 H 0 0 0 0 0 0 2.5116 7.2205 1.3557 H 0 0 0 0 0 0 3.0380 5.5549 1.5135 H 0 0 0 0 0 0 2.5554 7.4435 -1.7773 H 0 0 0 0 0 0 0.9219 6.8444 -2.0481 H 0 0 0 0 0 0 1.2357 7.9859 -0.7501 H 0 0 0 0 0 0 5.0361 3.5001 -1.4693 H 0 0 0 0 0 0 7.4552 3.5579 -0.9847 H 0 0 0 0 0 0 6.7200 1.9421 2.9441 H 0 0 0 0 0 0 4.2925 1.8954 2.4804 H 0 0 0 0 0 0 9.1330 3.1127 0.6138 H 0 0 0 0 0 0 2.2832 1.5516 0.5710 N 0 3 0 0 0 0 2.6627 0.7452 1.0462 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 40 2 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 8 40 1 0 0 0 9 10 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 11 28 1 0 0 0 12 29 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 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00413699 > 36.4891 > 7.76918e-05 > 1 > ZINC00413699-785 $$$$ ZINC00413712 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.7860 -1.6317 -1.5020 C 0 0 0 0 0 0 3.3825 -1.8251 -0.9665 C 0 0 0 0 0 0 2.9443 -3.0829 -0.4716 C 0 0 0 0 0 0 1.6678 -3.2810 0.0002 C 0 0 0 0 0 0 0.7487 -2.2055 0.0143 C 0 0 0 0 0 0 -0.5264 -2.1278 0.3797 N 0 0 0 0 0 0 -0.9297 -0.8052 0.1701 C 0 0 0 0 0 0 0.1392 -0.0706 -0.3084 C 0 0 0 0 0 0 1.2056 -0.9565 -0.4494 N 0 0 0 0 0 0 2.4696 -0.7881 -0.9368 C 0 0 0 0 0 0 0.2597 1.2833 -0.6645 N 0 0 0 0 0 0 1.2213 2.1180 0.0459 C 0 0 0 0 0 0 1.7373 3.2203 -0.8825 C 0 0 0 0 0 0 0.6156 2.6973 1.3283 C 0 0 0 0 0 0 -2.3284 -0.4049 0.4581 C 0 0 0 0 0 0 -2.6208 0.9392 0.7849 C 0 0 0 0 0 0 -3.9402 1.3632 1.0360 C 0 0 0 0 0 0 -4.9987 0.4413 0.9623 C 0 0 0 0 0 0 -4.7311 -0.9022 0.6459 C 0 0 0 0 0 0 -3.4109 -1.3272 0.4006 C 0 0 0 0 0 0 -3.2081 -2.6454 0.1149 O 0 0 0 0 0 0 5.4703 -1.3859 -0.6894 H 0 0 0 0 0 0 5.1437 -2.5400 -1.9884 H 0 0 0 0 0 0 4.8190 -0.8244 -2.2345 H 0 0 0 0 0 0 3.6316 -3.9249 -0.4747 H 0 0 0 0 0 0 1.3415 -4.2502 0.3586 H 0 0 0 0 0 0 2.6872 0.2059 -1.3084 H 0 0 0 0 0 0 -0.6269 1.7442 -0.8296 H 0 0 0 0 0 0 2.0764 1.5153 0.3517 H 0 0 0 0 0 0 0.9327 3.8803 -1.2083 H 0 0 0 0 0 0 2.4876 3.8344 -0.3834 H 0 0 0 0 0 0 2.2016 2.7980 -1.7742 H 0 0 0 0 0 0 -0.2296 3.3528 1.1173 H 0 0 0 0 0 0 0.2764 1.9064 1.9983 H 0 0 0 0 0 0 1.3545 3.2847 1.8742 H 0 0 0 0 0 0 -1.8265 1.6611 0.8567 H 0 0 0 0 0 0 -4.1391 2.3954 1.2860 H 0 0 0 0 0 0 -6.0133 0.7595 1.1528 H 0 0 0 0 0 0 -5.5408 -1.6156 0.5951 H 0 0 0 0 0 0 -2.2650 -2.8099 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 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 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 11 1 0 0 0 9 10 1 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 12 14 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 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 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 M END > ZINC00413712 > 35.8292 > 9.7227e-05 > 1 > ZINC00413712-786 $$$$ ZINC00413712 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.8279 -1.5898 -1.5782 C 0 0 0 0 0 0 3.4116 -1.7982 -1.0792 C 0 0 0 0 0 0 2.9491 -3.0801 -0.6490 C 0 0 0 0 0 0 1.6571 -3.2825 -0.2050 C 0 0 0 0 0 0 0.8365 -2.1720 -0.1891 C 0 0 0 0 0 0 -0.8609 -0.7465 0.0058 C 0 0 0 0 0 0 0.2295 -0.0189 -0.4525 C 0 0 0 0 0 0 1.2272 -0.9706 -0.5564 N 0 0 0 0 0 0 2.5043 -0.7520 -1.0197 C 0 0 0 0 0 0 0.4488 1.3221 -0.7784 N 0 0 0 0 0 0 1.2391 2.1265 0.1444 C 0 0 0 0 0 0 1.8773 3.3019 -0.6016 C 0 0 0 0 0 0 0.3874 2.6075 1.3261 C 0 0 0 0 0 0 -2.2641 -0.4000 0.3420 C 0 0 0 0 0 0 -2.6817 0.9477 0.2331 C 0 0 0 0 0 0 -3.9988 1.3363 0.5386 C 0 0 0 0 0 0 -4.9317 0.3767 0.9620 C 0 0 0 0 0 0 -4.5439 -0.9684 1.0803 C 0 0 0 0 0 0 -3.2246 -1.3655 0.7768 C 0 0 0 0 0 0 -2.9255 -2.6974 0.9210 O 0 0 0 0 0 0 5.5012 -1.3941 -0.7426 H 0 0 0 0 0 0 5.1900 -2.4708 -2.1097 H 0 0 0 0 0 0 4.8831 -0.7431 -2.2639 H 0 0 0 0 0 0 3.6327 -3.9262 -0.6794 H 0 0 0 0 0 0 1.2869 -4.2521 0.1139 H 0 0 0 0 0 0 2.7173 0.2681 -1.3322 H 0 0 0 0 0 0 -0.3766 1.8206 -1.0898 H 0 0 0 0 0 0 2.0456 1.5147 0.5520 H 0 0 0 0 0 0 1.1248 3.9705 -1.0216 H 0 0 0 0 0 0 2.5048 3.8950 0.0652 H 0 0 0 0 0 0 2.5096 2.9589 -1.4211 H 0 0 0 0 0 0 -0.4284 3.2547 1.0021 H 0 0 0 0 0 0 -0.0436 1.7731 1.8801 H 0 0 0 0 0 0 0.9920 3.1802 2.0308 H 0 0 0 0 0 0 -1.9963 1.7153 -0.0839 H 0 0 0 0 0 0 -4.2949 2.3727 0.4491 H 0 0 0 0 0 0 -5.9447 0.6731 1.1973 H 0 0 0 0 0 0 -5.2794 -1.6886 1.4096 H 0 0 0 0 0 0 -3.6849 -3.1952 1.2032 H 0 0 0 0 0 0 -0.4393 -2.0661 0.1638 N 0 3 0 0 0 0 -1.0984 -2.7714 0.4910 H 0 0 0 0 0 0 1 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 40 2 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 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 11 13 1 0 0 0 11 28 1 0 0 0 12 29 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 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00413712 > 37.6235 > 0.000129189 > 1 > ZINC00413712-787 $$$$ ZINC00413717 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9321 3.4544 -4.3053 C 0 0 0 0 0 0 3.9693 3.5220 -2.7690 C 0 0 0 0 0 0 2.8237 4.3050 -2.0789 C 0 0 0 0 0 0 1.4713 3.6476 -2.4024 C 0 0 0 0 0 0 2.7970 5.7697 -2.5713 C 0 0 0 0 0 0 3.0966 4.2402 -0.6400 N 0 0 0 0 0 0 2.4819 5.1427 0.2494 C 0 0 0 0 0 0 1.1960 5.2012 0.7474 C 0 0 0 0 0 0 1.0365 6.3360 1.5315 N 0 0 0 0 0 0 2.2241 6.9203 1.5981 C 0 0 0 0 0 0 3.1916 6.1921 0.8524 N 0 0 0 0 0 0 4.5129 6.5938 0.8357 C 0 0 0 0 0 0 4.8944 7.7340 1.5105 C 0 0 0 0 0 0 3.9486 8.4935 2.2329 C 0 0 0 0 0 0 2.6370 8.0916 2.2836 C 0 0 0 0 0 0 5.5638 5.7698 0.1082 C 0 0 0 0 0 0 0.0659 4.2741 0.6113 C 0 0 0 0 0 0 0.2882 2.8816 0.5543 C 0 0 0 0 0 0 -0.7917 1.9864 0.4240 C 0 0 0 0 0 0 -2.1088 2.4815 0.3565 C 0 0 0 0 0 0 -2.3418 3.8676 0.4214 C 0 0 0 0 0 0 -1.2588 4.7594 0.5502 C 0 0 0 0 0 0 -3.1629 1.6267 0.2293 O 0 0 0 0 0 0 4.7858 2.8886 -4.6784 H 0 0 0 0 0 0 3.0364 2.9548 -4.6720 H 0 0 0 0 0 0 3.9817 4.4432 -4.7595 H 0 0 0 0 0 0 4.9291 3.9531 -2.4827 H 0 0 0 0 0 0 3.9817 2.4993 -2.3877 H 0 0 0 0 0 0 1.4285 2.6185 -2.0459 H 0 0 0 0 0 0 0.6412 4.1952 -1.9614 H 0 0 0 0 0 0 1.2721 3.6307 -3.4728 H 0 0 0 0 0 0 3.7466 6.2777 -2.4135 H 0 0 0 0 0 0 2.5728 5.8291 -3.6359 H 0 0 0 0 0 0 2.0232 6.3533 -2.0716 H 0 0 0 0 0 0 4.0887 4.1638 -0.4700 H 0 0 0 0 0 0 5.9330 8.0543 1.4955 H 0 0 0 0 0 0 4.2575 9.3905 2.7632 H 0 0 0 0 0 0 1.8950 8.6466 2.8462 H 0 0 0 0 0 0 5.4013 5.7912 -0.9675 H 0 0 0 0 0 0 6.5665 6.1561 0.2924 H 0 0 0 0 0 0 5.5494 4.7357 0.4531 H 0 0 0 0 0 0 1.3000 2.5052 0.5984 H 0 0 0 0 0 0 -0.5942 0.9262 0.3751 H 0 0 0 0 0 0 -3.3513 4.2487 0.3736 H 0 0 0 0 0 0 -1.4412 5.8228 0.6031 H 0 0 0 0 0 0 -2.9093 0.7178 0.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC00413717 > 27.3526 > 0.000108736 > 1 > ZINC00413717-788 $$$$ ZINC00413717 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9571 3.4386 -4.3304 C 0 0 0 0 0 0 4.0293 3.5581 -2.7984 C 0 0 0 0 0 0 2.8457 4.2735 -2.0972 C 0 0 0 0 0 0 1.5439 3.4919 -2.3482 C 0 0 0 0 0 0 2.6880 5.7109 -2.6419 C 0 0 0 0 0 0 3.1725 4.2898 -0.6677 N 0 0 0 0 0 0 2.5324 5.1575 0.2255 C 0 0 0 0 0 0 1.2415 5.1891 0.7241 C 0 0 0 0 0 0 2.3065 6.8729 1.6720 C 0 0 0 0 0 0 3.1602 6.2125 0.8951 N 0 0 0 0 0 0 4.4934 6.6232 0.8379 C 0 0 0 0 0 0 4.8746 7.7280 1.5776 C 0 0 0 0 0 0 3.9322 8.4179 2.3822 C 0 0 0 0 0 0 2.6260 7.9825 2.4380 C 0 0 0 0 0 0 5.5379 5.8862 0.0100 C 0 0 0 0 0 0 0.0837 4.3061 0.5805 C 0 0 0 0 0 0 0.2487 2.9068 0.6636 C 0 0 0 0 0 0 -0.8614 2.0476 0.5444 C 0 0 0 0 0 0 -2.1471 2.5870 0.3458 C 0 0 0 0 0 0 -2.3194 3.9808 0.2636 C 0 0 0 0 0 0 -1.2094 4.8393 0.3809 C 0 0 0 0 0 0 -3.2332 1.7743 0.2299 O 0 0 0 0 0 0 4.8436 2.9304 -4.7105 H 0 0 0 0 0 0 3.0974 2.8563 -4.6596 H 0 0 0 0 0 0 3.9170 4.4118 -4.8183 H 0 0 0 0 0 0 4.9621 4.0692 -2.5578 H 0 0 0 0 0 0 4.1331 2.5508 -2.3902 H 0 0 0 0 0 0 1.5851 2.4892 -1.9216 H 0 0 0 0 0 0 0.6746 4.0017 -1.9414 H 0 0 0 0 0 0 1.3354 3.3812 -3.4116 H 0 0 0 0 0 0 3.6038 6.2920 -2.5436 H 0 0 0 0 0 0 2.4234 5.7079 -3.6995 H 0 0 0 0 0 0 1.8908 6.2574 -2.1384 H 0 0 0 0 0 0 4.1662 4.1827 -0.5237 H 0 0 0 0 0 0 5.9081 8.0717 1.5474 H 0 0 0 0 0 0 4.2435 9.2857 2.9614 H 0 0 0 0 0 0 1.8740 8.4744 3.0487 H 0 0 0 0 0 0 5.3031 5.9354 -1.0522 H 0 0 0 0 0 0 6.5286 6.3248 0.1343 H 0 0 0 0 0 0 5.6152 4.8424 0.3158 H 0 0 0 0 0 0 1.2349 2.4870 0.8063 H 0 0 0 0 0 0 -0.7147 0.9787 0.6043 H 0 0 0 0 0 0 -3.3082 4.3877 0.1029 H 0 0 0 0 0 0 -1.3626 5.9047 0.2956 H 0 0 0 0 0 0 -3.0420 0.8486 0.2543 H 0 0 0 0 0 0 1.1238 6.2720 1.5884 N 0 3 0 0 0 0 0.2768 6.4943 2.0913 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 5 1 0 0 0 3 6 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 46 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00413717 > 42.092 > 5.68584e-05 > 1 > ZINC00413717-789 $$$$ ZINC00414588 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.3942 -2.3626 -1.0084 C 0 0 0 0 0 0 -3.1779 -1.9268 -0.4192 O 0 0 0 0 0 0 -2.1011 -2.7904 -0.4103 C 0 0 0 0 0 0 -2.0953 -4.0281 -1.1041 C 0 0 0 0 0 0 -0.9577 -4.8575 -1.0880 C 0 0 0 0 0 0 0.1923 -4.4660 -0.3810 C 0 0 0 0 0 0 0.2011 -3.2425 0.3124 C 0 0 0 0 0 0 -0.9367 -2.4045 0.3010 C 0 0 0 0 0 0 -0.8804 -1.1223 1.0525 C 0 0 0 0 0 0 -1.5537 -0.9689 2.0753 O 0 0 0 0 0 0 0.0527 -0.1173 0.5211 C 0 0 0 0 0 0 0.3972 0.0355 -0.8639 C 0 0 0 0 0 0 1.2757 1.0296 -1.0995 C 0 0 0 0 0 0 1.7507 1.8719 0.3331 S 0 0 0 0 0 0 0.7160 0.8269 1.2940 C 0 0 0 0 0 0 0.6803 1.0479 2.6662 N 0 0 0 0 0 0 1.6410 1.2337 -2.5130 C 0 0 0 0 0 0 0.6824 0.2576 -3.2399 C 0 0 0 0 0 0 0.0072 -0.6210 -2.1480 C 0 0 0 0 0 0 -5.1572 -1.5981 -0.8621 H 0 0 0 0 0 0 -4.2838 -2.5156 -2.0826 H 0 0 0 0 0 0 -4.7562 -3.2816 -0.5453 H 0 0 0 0 0 0 -2.9532 -4.3658 -1.6647 H 0 0 0 0 0 0 -0.9687 -5.7976 -1.6205 H 0 0 0 0 0 0 1.0648 -5.1038 -0.3671 H 0 0 0 0 0 0 1.0855 -2.9451 0.8591 H 0 0 0 0 0 0 -0.0384 0.6209 3.2393 H 0 0 0 0 0 0 1.1174 1.8538 3.0900 H 0 0 0 0 0 0 1.4910 2.2683 -2.8235 H 0 0 0 0 0 0 2.6854 0.9669 -2.6782 H 0 0 0 0 0 0 -0.0890 0.8387 -3.7468 H 0 0 0 0 0 0 1.1879 -0.3363 -4.0019 H 0 0 0 0 0 0 0.3850 -1.6430 -2.1922 H 0 0 0 0 0 0 -1.0753 -0.6574 -2.2767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00414588 > 71.3721 > 0.000116652 > 1 > ZINC00414588-790 $$$$ ZINC00415535 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.3433 -0.2727 -4.6433 C 0 0 0 0 0 0 -6.0064 -0.1120 -3.2732 O 0 0 0 0 0 0 -5.6103 -1.2217 -2.5542 C 0 0 0 0 0 0 -5.3358 -2.4747 -3.1610 C 0 0 0 0 0 0 -4.8965 -3.5681 -2.3912 C 0 0 0 0 0 0 -4.7217 -3.4293 -1.0039 C 0 0 0 0 0 0 -4.9910 -2.1943 -0.3879 C 0 0 0 0 0 0 -5.4354 -1.0902 -1.1519 C 0 0 0 0 0 0 -5.7129 0.1962 -0.4512 C 0 0 0 0 0 0 -6.8115 0.7499 -0.5453 O 0 0 0 0 0 0 -4.6156 0.7051 0.3823 C 0 0 0 0 0 0 -3.2459 0.8219 -0.0503 C 0 0 0 0 0 0 -2.4234 1.3089 0.9352 C 0 0 0 0 0 0 -3.2871 1.6385 2.4052 S 0 0 0 0 0 0 -4.7889 1.1291 1.6860 C 0 0 0 0 0 0 -5.9356 1.1900 2.4707 N 0 0 0 0 0 0 -0.9557 1.5565 0.8095 C 0 0 0 0 0 0 -0.3656 0.8800 -0.4394 C 0 0 0 0 0 0 -1.2885 1.0518 -1.6603 C 0 0 0 0 0 0 -2.6951 0.4693 -1.4128 C 0 0 0 0 0 0 -5.4716 -0.5486 -5.2378 H 0 0 0 0 0 0 -7.1269 -1.0197 -4.7779 H 0 0 0 0 0 0 -6.7204 0.6730 -5.0325 H 0 0 0 0 0 0 -5.4471 -2.6243 -4.2238 H 0 0 0 0 0 0 -4.6916 -4.5157 -2.8681 H 0 0 0 0 0 0 -4.3851 -4.2687 -0.4120 H 0 0 0 0 0 0 -4.8604 -2.0956 0.6813 H 0 0 0 0 0 0 -6.8524 1.1713 2.0401 H 0 0 0 0 0 0 -5.9226 1.6570 3.3666 H 0 0 0 0 0 0 -0.4356 1.2114 1.7039 H 0 0 0 0 0 0 -0.7873 2.6324 0.7519 H 0 0 0 0 0 0 -0.2458 -0.1865 -0.2438 H 0 0 0 0 0 0 0.6319 1.2699 -0.6446 H 0 0 0 0 0 0 -1.3801 2.1173 -1.8758 H 0 0 0 0 0 0 -0.8458 0.5971 -2.5470 H 0 0 0 0 0 0 -3.3658 0.8095 -2.2030 H 0 0 0 0 0 0 -2.6404 -0.6158 -1.5081 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 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 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00415535 > 58.2053 > 5.56239e-05 > 1 > ZINC00415535-791 $$$$ ZINC00416281 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2091 -0.3468 1.2753 C 0 0 0 0 0 0 -0.5323 -1.4566 2.0039 C 0 0 0 0 0 0 0.1825 -2.4875 2.5760 C 0 0 0 0 0 0 -0.4820 -3.5507 3.2252 C 0 0 0 0 0 0 -1.8535 -3.5742 3.2804 C 0 0 0 0 0 0 -2.6079 -2.5245 2.6959 C 0 0 0 0 0 0 -1.9116 -1.4531 2.0716 N 0 0 0 0 0 0 -2.9076 -0.5617 1.6464 C 0 0 0 0 0 0 -4.1182 -1.1690 1.9101 C 0 0 0 0 0 0 -3.9193 -2.3527 2.6087 N 0 0 0 0 0 0 -5.4879 -0.7887 1.5449 C 0 0 0 0 0 0 -6.5634 -1.0497 2.4221 C 0 0 0 0 0 0 -7.8794 -0.6898 2.0699 C 0 0 0 0 0 0 -8.1292 -0.0671 0.8311 C 0 0 0 0 0 0 -7.0648 0.1909 -0.0521 C 0 0 0 0 0 0 -5.7511 -0.1725 0.3030 C 0 0 0 0 0 0 -9.3973 0.2877 0.4789 O 0 0 0 0 0 0 -2.5974 0.6708 1.0414 N 0 0 0 0 0 0 -2.7985 1.9228 1.7732 C 0 0 0 0 0 0 -2.3645 1.7959 3.2481 C 0 0 0 0 0 0 -4.2660 2.3716 1.7186 C 0 0 0 0 0 0 -1.9401 2.9990 1.0920 C 0 0 0 0 0 0 -0.1472 -0.2553 0.2490 H 0 0 0 0 0 0 0.0817 0.6067 1.7848 H 0 0 0 0 0 0 1.2792 -0.5495 1.2282 H 0 0 0 0 0 0 1.2683 -2.4909 2.5261 H 0 0 0 0 0 0 0.0886 -4.3602 3.6726 H 0 0 0 0 0 0 -2.3879 -4.3869 3.7590 H 0 0 0 0 0 0 -6.3713 -1.5309 3.3700 H 0 0 0 0 0 0 -8.6848 -0.8986 2.7578 H 0 0 0 0 0 0 -7.2538 0.6686 -1.0022 H 0 0 0 0 0 0 -4.9332 0.0319 -0.3727 H 0 0 0 0 0 0 -10.0449 0.0648 1.1288 H 0 0 0 0 0 0 -1.6964 0.6582 0.5859 H 0 0 0 0 0 0 -2.9807 1.0797 3.7929 H 0 0 0 0 0 0 -2.4614 2.7500 3.7673 H 0 0 0 0 0 0 -1.3272 1.4805 3.3482 H 0 0 0 0 0 0 -4.3913 3.3651 2.1497 H 0 0 0 0 0 0 -4.6350 2.4160 0.6937 H 0 0 0 0 0 0 -4.9164 1.7076 2.2849 H 0 0 0 0 0 0 -0.8789 2.7518 1.1190 H 0 0 0 0 0 0 -2.2232 3.1306 0.0467 H 0 0 0 0 0 0 -2.0565 3.9671 1.5811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 18 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 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00416281 > 26.9181 > 4.5144e-05 > 1 > ZINC00416281-792 $$$$ ZINC00416281 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2453 -0.2659 1.4578 C 0 0 0 0 0 0 -0.5167 -1.4640 2.0081 C 0 0 0 0 0 0 0.1885 -2.5511 2.4913 C 0 0 0 0 0 0 -0.4939 -3.6877 2.9952 C 0 0 0 0 0 0 -1.8715 -3.7160 3.0011 C 0 0 0 0 0 0 -2.5193 -2.5961 2.5053 C 0 0 0 0 0 0 -1.9115 -1.5117 2.0333 N 0 0 0 0 0 0 -2.8343 -0.5446 1.6238 C 0 0 0 0 0 0 -4.0551 -1.1605 1.8370 C 0 0 0 0 0 0 -5.4349 -0.7940 1.5218 C 0 0 0 0 0 0 -6.4560 -0.9181 2.4908 C 0 0 0 0 0 0 -7.7851 -0.5751 2.1712 C 0 0 0 0 0 0 -8.1004 -0.1118 0.8786 C 0 0 0 0 0 0 -7.0878 0.0100 -0.0903 C 0 0 0 0 0 0 -5.7598 -0.3302 0.2299 C 0 0 0 0 0 0 -9.3791 0.2233 0.5517 O 0 0 0 0 0 0 -2.4952 0.7000 1.0803 N 0 0 0 0 0 0 -2.8175 1.9510 1.7699 C 0 0 0 0 0 0 -2.5672 1.8415 3.2876 C 0 0 0 0 0 0 -4.2738 2.3718 1.5184 C 0 0 0 0 0 0 -1.9004 3.0421 1.1955 C 0 0 0 0 0 0 -0.0050 -0.0904 0.4112 H 0 0 0 0 0 0 0.0312 0.6324 2.0358 H 0 0 0 0 0 0 1.3236 -0.4219 1.5038 H 0 0 0 0 0 0 1.2778 -2.5385 2.4842 H 0 0 0 0 0 0 0.0710 -4.5387 3.3721 H 0 0 0 0 0 0 -2.4345 -4.5686 3.3713 H 0 0 0 0 0 0 -6.2269 -1.2562 3.4906 H 0 0 0 0 0 0 -8.5555 -0.6656 2.9236 H 0 0 0 0 0 0 -7.3313 0.3709 -1.0799 H 0 0 0 0 0 0 -4.9871 -0.2208 -0.5182 H 0 0 0 0 0 0 -10.0042 0.1668 1.2584 H 0 0 0 0 0 0 -1.6037 0.7563 0.6091 H 0 0 0 0 0 0 -3.2303 1.1187 3.7631 H 0 0 0 0 0 0 -2.7450 2.7986 3.7805 H 0 0 0 0 0 0 -1.5414 1.5524 3.5146 H 0 0 0 0 0 0 -4.4557 3.3870 1.8740 H 0 0 0 0 0 0 -4.5222 2.3565 0.4564 H 0 0 0 0 0 0 -4.9854 1.7398 2.0441 H 0 0 0 0 0 0 -0.8454 2.8202 1.3575 H 0 0 0 0 0 0 -2.0515 3.1691 0.1222 H 0 0 0 0 0 0 -2.0957 4.0100 1.6602 H 0 0 0 0 0 0 -3.8318 -2.4116 2.4012 N 0 3 0 0 0 0 -4.5702 -3.0625 2.6261 H 0 0 0 0 0 0 1 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 7 1 0 0 0 6 43 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 43 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 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 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00416281 > 42.3772 > 0.000130043 > 1 > ZINC00416281-793 $$$$ ZINC00416283 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8438 3.6129 0.9748 C 0 0 0 0 0 0 -3.3363 3.7221 0.8817 C 0 0 0 0 0 0 -2.6601 4.9384 1.1705 C 0 0 0 0 0 0 -1.2911 5.0522 1.0852 C 0 0 0 0 0 0 -0.5489 3.9785 0.7065 N 0 0 0 0 0 0 -1.1415 2.7319 0.4219 C 0 0 0 0 0 0 -2.5558 2.6427 0.5142 C 0 0 0 0 0 0 -0.2088 1.8364 0.1139 N 0 0 0 0 0 0 1.0164 2.4915 0.2079 C 0 0 0 0 0 0 0.8193 3.8174 0.5278 C 0 0 0 0 0 0 1.7142 4.8891 0.6940 N 0 0 0 0 0 0 2.0738 5.7083 -0.4627 C 0 0 0 0 0 0 0.8432 6.3920 -1.0850 C 0 0 0 0 0 0 3.0447 6.7940 0.0220 C 0 0 0 0 0 0 2.7766 4.8541 -1.5332 C 0 0 0 0 0 0 2.2592 1.7498 -0.0381 C 0 0 0 0 0 0 3.4323 2.0426 0.6913 C 0 0 0 0 0 0 4.6271 1.3387 0.4415 C 0 0 0 0 0 0 4.6560 0.3311 -0.5425 C 0 0 0 0 0 0 3.4909 0.0278 -1.2701 C 0 0 0 0 0 0 2.2981 0.7330 -1.0170 C 0 0 0 0 0 0 5.8052 -0.3567 -0.7953 O 0 0 0 0 0 0 -5.1401 2.6296 1.3414 H 0 0 0 0 0 0 -5.2485 4.3611 1.6570 H 0 0 0 0 0 0 -5.2944 3.7645 -0.0064 H 0 0 0 0 0 0 -3.2337 5.8115 1.4706 H 0 0 0 0 0 0 -0.7315 5.9530 1.3077 H 0 0 0 0 0 0 -3.0059 1.6833 0.2879 H 0 0 0 0 0 0 2.5629 4.5528 1.1273 H 0 0 0 0 0 0 0.3398 7.0435 -0.3717 H 0 0 0 0 0 0 1.1299 7.0144 -1.9333 H 0 0 0 0 0 0 0.1167 5.6698 -1.4576 H 0 0 0 0 0 0 3.9517 6.3638 0.4481 H 0 0 0 0 0 0 3.3500 7.4486 -0.7953 H 0 0 0 0 0 0 2.5881 7.4226 0.7879 H 0 0 0 0 0 0 2.1145 4.0927 -1.9465 H 0 0 0 0 0 0 3.1108 5.4680 -2.3702 H 0 0 0 0 0 0 3.6558 4.3470 -1.1351 H 0 0 0 0 0 0 3.4144 2.8050 1.4543 H 0 0 0 0 0 0 5.5117 1.5789 1.0122 H 0 0 0 0 0 0 3.5098 -0.7471 -2.0226 H 0 0 0 0 0 0 1.4052 0.4960 -1.5773 H 0 0 0 0 0 0 6.5312 -0.1018 -0.2482 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 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 30 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 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00416283 > 14.1789 > 0.000100287 > 1 > ZINC00416283-794 $$$$ ZINC00416283 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8397 3.3184 -0.0361 C 0 0 0 0 0 0 -3.3399 3.4652 0.1287 C 0 0 0 0 0 0 -2.7606 4.6754 0.6195 C 0 0 0 0 0 0 -1.3960 4.8195 0.7733 C 0 0 0 0 0 0 -0.5924 3.7627 0.4323 N 0 0 0 0 0 0 -1.1103 2.6316 -0.0029 C 0 0 0 0 0 0 -2.4700 2.4290 -0.1789 C 0 0 0 0 0 0 1.0904 2.4500 0.1239 C 0 0 0 0 0 0 0.7834 3.7352 0.5260 C 0 0 0 0 0 0 1.5388 4.8218 0.9786 N 0 0 0 0 0 0 1.9789 5.8799 0.0654 C 0 0 0 0 0 0 1.6682 7.2382 0.7135 C 0 0 0 0 0 0 3.5003 5.7626 -0.1162 C 0 0 0 0 0 0 1.3019 5.8222 -1.3220 C 0 0 0 0 0 0 2.3514 1.7302 -0.0095 C 0 0 0 0 0 0 3.2722 2.0856 -1.0171 C 0 0 0 0 0 0 4.4853 1.3816 -1.1524 C 0 0 0 0 0 0 4.7782 0.3145 -0.2805 C 0 0 0 0 0 0 3.8601 -0.0459 0.7230 C 0 0 0 0 0 0 2.6484 0.6586 0.8587 C 0 0 0 0 0 0 5.9435 -0.3799 -0.3961 O 0 0 0 0 0 0 -5.2860 2.9224 0.8769 H 0 0 0 0 0 0 -5.3056 4.2809 -0.2518 H 0 0 0 0 0 0 -5.0825 2.6421 -0.8567 H 0 0 0 0 0 0 -3.4056 5.5116 0.8867 H 0 0 0 0 0 0 -0.8856 5.7024 1.1516 H 0 0 0 0 0 0 -2.8303 1.4724 -0.5450 H 0 0 0 0 0 0 2.3410 4.4993 1.5108 H 0 0 0 0 0 0 2.1342 7.3316 1.6957 H 0 0 0 0 0 0 2.0414 8.0624 0.1036 H 0 0 0 0 0 0 0.5989 7.3987 0.8427 H 0 0 0 0 0 0 3.7900 4.8149 -0.5669 H 0 0 0 0 0 0 3.8828 6.5531 -0.7641 H 0 0 0 0 0 0 4.0298 5.8493 0.8339 H 0 0 0 0 0 0 0.2208 5.9416 -1.2601 H 0 0 0 0 0 0 1.6659 6.6269 -1.9629 H 0 0 0 0 0 0 1.5109 4.8895 -1.8461 H 0 0 0 0 0 0 3.0517 2.8982 -1.6942 H 0 0 0 0 0 0 5.1825 1.6656 -1.9278 H 0 0 0 0 0 0 4.0918 -0.8638 1.3913 H 0 0 0 0 0 0 1.9579 0.3753 1.6401 H 0 0 0 0 0 0 6.5316 -0.0708 -1.0689 H 0 0 0 0 0 0 -0.0956 1.7907 -0.2075 N 0 3 0 0 0 0 -0.1380 0.8382 -0.5418 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 43 2 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 8 43 1 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 12 29 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 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00416283 > 32.3737 > 0.000122284 > 1 > ZINC00416283-795 $$$$ ZINC00416285 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.0156 -0.1710 3.1912 C 0 0 0 0 0 0 0.4541 -1.4485 2.5211 C 0 0 0 0 0 0 0.9067 -2.5081 3.2770 C 0 0 0 0 0 0 1.3533 -3.6939 2.6462 C 0 0 0 0 0 0 1.3273 -3.8002 1.2735 C 0 0 0 0 0 0 0.8634 -2.7614 0.5219 N 0 0 0 0 0 0 0.4261 -1.5476 1.1010 C 0 0 0 0 0 0 0.0575 -0.6904 0.1511 N 0 0 0 0 0 0 0.2768 -1.3286 -1.0715 C 0 0 0 0 0 0 0.7180 -2.6169 -0.8526 C 0 0 0 0 0 0 1.0186 -3.6706 -1.7332 N 0 0 0 0 0 0 -0.0412 -4.5980 -2.1284 C 0 0 0 0 0 0 -1.1627 -3.8530 -2.8747 C 0 0 0 0 0 0 0.5799 -5.6354 -3.0741 C 0 0 0 0 0 0 -0.6399 -5.3343 -0.9166 C 0 0 0 0 0 0 0.0102 -0.6182 -2.3378 C 0 0 0 0 0 0 0.8174 -0.8858 -3.4667 C 0 0 0 0 0 0 0.5693 -0.2560 -4.7019 C 0 0 0 0 0 0 -0.4943 0.6566 -4.8227 C 0 0 0 0 0 0 -1.2992 0.9448 -3.7053 C 0 0 0 0 0 0 -1.0479 0.3202 -2.4685 C 0 0 0 0 0 0 -1.8367 0.6461 -1.4042 O 0 0 0 0 0 0 0.4058 0.6985 2.6847 H 0 0 0 0 0 0 -1.1022 -0.0982 3.1380 H 0 0 0 0 0 0 0.2828 -0.1291 4.2389 H 0 0 0 0 0 0 0.9281 -2.4326 4.3609 H 0 0 0 0 0 0 1.7197 -4.5247 3.2435 H 0 0 0 0 0 0 1.6616 -4.6679 0.7163 H 0 0 0 0 0 0 1.4548 -3.3073 -2.5696 H 0 0 0 0 0 0 -0.7846 -3.3156 -3.7447 H 0 0 0 0 0 0 -1.9252 -4.5457 -3.2324 H 0 0 0 0 0 0 -1.6705 -3.1309 -2.2345 H 0 0 0 0 0 0 1.3853 -6.1865 -2.5867 H 0 0 0 0 0 0 -0.1597 -6.3661 -3.4041 H 0 0 0 0 0 0 0.9951 -5.1694 -3.9684 H 0 0 0 0 0 0 -1.1067 -4.6492 -0.2088 H 0 0 0 0 0 0 -1.4139 -6.0358 -1.2301 H 0 0 0 0 0 0 0.1130 -5.9137 -0.3836 H 0 0 0 0 0 0 1.6412 -1.5772 -3.3861 H 0 0 0 0 0 0 1.1950 -0.4723 -5.5560 H 0 0 0 0 0 0 -0.6900 1.1423 -5.7676 H 0 0 0 0 0 0 -2.1100 1.6535 -3.7923 H 0 0 0 0 0 0 -1.4183 0.3134 -0.6107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 30 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 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 M END > ZINC00416285 > 31.5804 > 9.05199e-05 > 1 > ZINC00416285-796 $$$$ ZINC00416285 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2632 -0.1975 3.1268 C 0 0 0 0 0 0 0.2665 -1.4779 2.5047 C 0 0 0 0 0 0 0.7138 -2.5334 3.2791 C 0 0 0 0 0 0 1.2178 -3.7103 2.6560 C 0 0 0 0 0 0 1.2489 -3.8033 1.2771 C 0 0 0 0 0 0 0.7759 -2.7410 0.5409 N 0 0 0 0 0 0 0.3346 -1.6464 1.1301 C 0 0 0 0 0 0 0.2580 -1.3883 -1.0756 C 0 0 0 0 0 0 0.7234 -2.6748 -0.8384 C 0 0 0 0 0 0 1.1082 -3.7515 -1.6476 N 0 0 0 0 0 0 0.1029 -4.7151 -2.1039 C 0 0 0 0 0 0 -0.9377 -4.0335 -3.0110 C 0 0 0 0 0 0 0.8303 -5.7969 -2.9158 C 0 0 0 0 0 0 -0.6231 -5.3939 -0.9270 C 0 0 0 0 0 0 0.0114 -0.6007 -2.3043 C 0 0 0 0 0 0 0.6336 -1.0053 -3.5080 C 0 0 0 0 0 0 0.4345 -0.2985 -4.7082 C 0 0 0 0 0 0 -0.3891 0.8389 -4.7222 C 0 0 0 0 0 0 -1.0044 1.2711 -3.5348 C 0 0 0 0 0 0 -0.8075 0.5678 -2.3280 C 0 0 0 0 0 0 -1.4224 1.0567 -1.2038 O 0 0 0 0 0 0 0.3529 0.6535 2.8330 H 0 0 0 0 0 0 -1.2868 -0.0086 2.8000 H 0 0 0 0 0 0 -0.2651 -0.2485 4.2164 H 0 0 0 0 0 0 0.6898 -2.4629 4.3645 H 0 0 0 0 0 0 1.5822 -4.5393 3.2610 H 0 0 0 0 0 0 1.6242 -4.6486 0.7031 H 0 0 0 0 0 0 1.6595 -3.4508 -2.4424 H 0 0 0 0 0 0 -0.4788 -3.5777 -3.8884 H 0 0 0 0 0 0 -1.6660 -4.7569 -3.3810 H 0 0 0 0 0 0 -1.5027 -3.2625 -2.4870 H 0 0 0 0 0 0 1.5805 -6.3141 -2.3158 H 0 0 0 0 0 0 0.1353 -6.5538 -3.2831 H 0 0 0 0 0 0 1.3381 -5.3802 -3.7866 H 0 0 0 0 0 0 -1.1594 -4.6792 -0.3028 H 0 0 0 0 0 0 -1.3643 -6.1080 -1.2896 H 0 0 0 0 0 0 0.0623 -5.9565 -0.2944 H 0 0 0 0 0 0 1.2784 -1.8692 -3.5282 H 0 0 0 0 0 0 0.9152 -0.6272 -5.6196 H 0 0 0 0 0 0 -0.5434 1.3841 -5.6432 H 0 0 0 0 0 0 -1.6251 2.1553 -3.5676 H 0 0 0 0 0 0 -2.0090 1.7760 -1.4078 H 0 0 0 0 0 0 0.0013 -0.8013 0.1624 N 0 3 0 0 0 0 -0.4282 0.1172 0.2295 H 0 0 0 0 0 0 1 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 9 1 0 0 0 6 7 1 0 0 0 7 43 2 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 8 43 1 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 12 29 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 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00416285 > 32.6461 > 0.000113493 > 1 > ZINC00416285-797 $$$$ ZINC00416286 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8982 5.3299 0.4868 C 0 0 0 0 0 0 -0.4221 5.0906 0.7411 C 0 0 0 0 0 0 0.3965 6.1280 1.1318 C 0 0 0 0 0 0 1.7700 5.8961 1.3834 C 0 0 0 0 0 0 2.2984 4.6337 1.2300 C 0 0 0 0 0 0 1.4959 3.6068 0.8289 N 0 0 0 0 0 0 0.1131 3.7798 0.5850 C 0 0 0 0 0 0 -0.4431 2.6194 0.2480 N 0 0 0 0 0 0 0.5718 1.6677 0.2795 C 0 0 0 0 0 0 1.7735 2.2665 0.5903 C 0 0 0 0 0 0 3.0784 1.7550 0.7016 N 0 0 0 0 0 0 3.9369 1.7181 -0.4817 C 0 0 0 0 0 0 4.1709 3.1236 -1.0642 C 0 0 0 0 0 0 5.2904 1.1333 -0.0543 C 0 0 0 0 0 0 3.3242 0.8139 -1.5663 C 0 0 0 0 0 0 0.2598 0.2630 -0.0112 C 0 0 0 0 0 0 0.9292 -0.7810 0.6640 C 0 0 0 0 0 0 0.6374 -2.1280 0.3710 C 0 0 0 0 0 0 -0.3318 -2.4412 -0.6020 C 0 0 0 0 0 0 -1.0086 -1.4081 -1.2756 C 0 0 0 0 0 0 -0.7150 -0.0626 -0.9794 C 0 0 0 0 0 0 -0.6229 -3.7397 -0.8963 O 0 0 0 0 0 0 -2.4880 4.9404 1.3169 H 0 0 0 0 0 0 -2.1227 6.3900 0.3686 H 0 0 0 0 0 0 -2.2135 4.8137 -0.4210 H 0 0 0 0 0 0 -0.0140 7.1263 1.2561 H 0 0 0 0 0 0 2.4118 6.7134 1.7014 H 0 0 0 0 0 0 3.3340 4.3724 1.4147 H 0 0 0 0 0 0 3.0413 0.8275 1.1011 H 0 0 0 0 0 0 4.6470 3.7858 -0.3421 H 0 0 0 0 0 0 4.8273 3.0810 -1.9339 H 0 0 0 0 0 0 3.2431 3.5910 -1.3945 H 0 0 0 0 0 0 5.1868 0.1223 0.3410 H 0 0 0 0 0 0 5.9851 1.0831 -0.8938 H 0 0 0 0 0 0 5.7601 1.7421 0.7195 H 0 0 0 0 0 0 2.3791 1.2088 -1.9403 H 0 0 0 0 0 0 3.9893 0.7238 -2.4259 H 0 0 0 0 0 0 3.1382 -0.1947 -1.1967 H 0 0 0 0 0 0 1.6642 -0.5485 1.4187 H 0 0 0 0 0 0 1.1610 -2.9100 0.9006 H 0 0 0 0 0 0 -1.7550 -1.6459 -2.0194 H 0 0 0 0 0 0 -1.2381 0.7277 -1.4981 H 0 0 0 0 0 0 -0.1368 -4.3659 -0.3834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 30 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 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00416286 > 18.0363 > 9.76659e-05 > 1 > ZINC00416286-798 $$$$ ZINC00416286 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0988 5.0456 -0.4908 C 0 0 0 0 0 0 -0.6484 4.9634 -0.0462 C 0 0 0 0 0 0 0.0899 6.1000 0.2339 C 0 0 0 0 0 0 1.4431 5.9840 0.6610 C 0 0 0 0 0 0 2.0231 4.7360 0.7883 C 0 0 0 0 0 0 1.2623 3.6310 0.4845 N 0 0 0 0 0 0 0.0021 3.7478 0.1060 C 0 0 0 0 0 0 0.5529 1.6101 0.2135 C 0 0 0 0 0 0 1.6858 2.3203 0.5617 C 0 0 0 0 0 0 2.9785 1.9612 0.9558 N 0 0 0 0 0 0 4.0745 1.8746 -0.0127 C 0 0 0 0 0 0 5.2989 2.5888 0.5805 C 0 0 0 0 0 0 4.4251 0.3929 -0.2197 C 0 0 0 0 0 0 3.7426 2.5081 -1.3821 C 0 0 0 0 0 0 0.2770 0.1833 0.0973 C 0 0 0 0 0 0 0.8373 -0.5677 -0.9570 C 0 0 0 0 0 0 0.5606 -1.9443 -1.0746 C 0 0 0 0 0 0 -0.2836 -2.5728 -0.1381 C 0 0 0 0 0 0 -0.8482 -1.8256 0.9122 C 0 0 0 0 0 0 -0.5705 -0.4502 1.0302 C 0 0 0 0 0 0 -0.5653 -3.9012 -0.2354 O 0 0 0 0 0 0 -2.7488 4.5404 0.2251 H 0 0 0 0 0 0 -2.4367 6.0796 -0.5740 H 0 0 0 0 0 0 -2.2288 4.5748 -1.4663 H 0 0 0 0 0 0 -0.3636 7.0844 0.1363 H 0 0 0 0 0 0 2.0247 6.8754 0.8929 H 0 0 0 0 0 0 3.0409 4.5349 1.1172 H 0 0 0 0 0 0 2.9570 1.1014 1.4954 H 0 0 0 0 0 0 5.5821 2.1673 1.5462 H 0 0 0 0 0 0 6.1668 2.4973 -0.0745 H 0 0 0 0 0 0 5.1230 3.6535 0.7279 H 0 0 0 0 0 0 3.5932 -0.1733 -0.6349 H 0 0 0 0 0 0 5.2634 0.2780 -0.9089 H 0 0 0 0 0 0 4.7162 -0.0893 0.7147 H 0 0 0 0 0 0 3.5231 3.5722 -1.3035 H 0 0 0 0 0 0 4.5887 2.4161 -2.0651 H 0 0 0 0 0 0 2.8970 2.0219 -1.8690 H 0 0 0 0 0 0 1.4808 -0.0915 -1.6827 H 0 0 0 0 0 0 0.9982 -2.5083 -1.8860 H 0 0 0 0 0 0 -1.4933 -2.3140 1.6296 H 0 0 0 0 0 0 -1.0054 0.1082 1.8466 H 0 0 0 0 0 0 -0.1338 -4.3535 -0.9449 H 0 0 0 0 0 0 -0.4701 2.5153 -0.0730 N 0 3 0 0 0 0 -1.4029 2.2600 -0.3634 H 0 0 0 0 0 0 1 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 9 1 0 0 0 6 7 1 0 0 0 7 43 2 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 8 43 1 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 12 29 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 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00416286 > 30.7605 > 7.08438e-05 > 1 > ZINC00416286-799 $$$$ ZINC00416658 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6664 1.7632 0.7733 C 0 0 0 0 0 0 -0.4021 1.9996 1.6781 O 0 0 0 0 0 0 -1.2362 3.0761 1.4523 C 0 0 0 0 0 0 -0.9623 4.0689 0.4760 C 0 0 0 0 0 0 -1.8205 5.1715 0.3077 C 0 0 0 0 0 0 -2.9650 5.3033 1.1119 C 0 0 0 0 0 0 -3.2506 4.3270 2.0826 C 0 0 0 0 0 0 -2.3968 3.2128 2.2584 C 0 0 0 0 0 0 -2.7468 2.2012 3.2985 C 0 0 0 0 0 0 -2.8093 0.9986 3.0306 O 0 0 0 0 0 0 -3.0535 2.7527 4.6250 C 0 0 0 0 0 0 -2.1914 3.6471 5.3625 C 0 0 0 0 0 0 -2.7584 4.0440 6.5574 C 0 0 0 0 0 0 -4.3225 3.3219 6.8018 S 0 0 0 0 0 0 -4.2257 2.4685 5.2944 C 0 0 0 0 0 0 -5.2960 1.6531 4.9411 N 0 0 0 0 0 0 -2.2341 4.9947 7.5901 C 0 0 0 0 0 0 -1.4872 6.1915 6.9885 C 0 0 0 0 0 0 -0.0384 5.8686 6.5867 C 0 0 0 0 0 0 0.1701 4.4703 5.9775 C 0 0 0 0 0 0 -0.8302 4.1007 4.8710 C 0 0 0 0 0 0 0.3078 1.6620 -0.2521 H 0 0 0 0 0 0 1.1627 0.8306 1.0414 H 0 0 0 0 0 0 1.4119 2.5578 0.8213 H 0 0 0 0 0 0 -0.0901 4.0138 -0.1568 H 0 0 0 0 0 0 -1.5979 5.9191 -0.4399 H 0 0 0 0 0 0 -3.6252 6.1494 0.9830 H 0 0 0 0 0 0 -4.1377 4.4322 2.6926 H 0 0 0 0 0 0 -5.1828 0.9339 4.2369 H 0 0 0 0 0 0 -6.0241 1.4460 5.6104 H 0 0 0 0 0 0 -3.0750 5.3760 8.1709 H 0 0 0 0 0 0 -1.6024 4.4651 8.3041 H 0 0 0 0 0 0 -2.0459 6.5767 6.1340 H 0 0 0 0 0 0 -1.4629 7.0039 7.7158 H 0 0 0 0 0 0 0.3091 6.6303 5.8875 H 0 0 0 0 0 0 0.6045 5.9564 7.4635 H 0 0 0 0 0 0 1.1767 4.4435 5.5585 H 0 0 0 0 0 0 0.1603 3.7024 6.7523 H 0 0 0 0 0 0 -0.3683 3.2995 4.2932 H 0 0 0 0 0 0 -0.9372 4.9370 4.1788 H 0 0 0 0 0 0 1 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 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 21 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 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00416658 > 61.4289 > 3.66023e-05 > 1 > ZINC00416658-800 $$$$ ZINC00417878 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.6930 7.3396 0.9169 C 0 0 0 0 0 0 -4.0871 8.5961 1.0946 C 0 0 0 0 0 0 -2.6846 8.7017 1.0894 C 0 0 0 0 0 0 -1.8855 7.5570 0.9030 C 0 0 0 0 0 0 -2.4835 6.2827 0.7038 C 0 0 0 0 0 0 -3.8938 6.1961 0.7239 C 0 0 0 0 0 0 -1.6811 5.0632 0.4642 C 0 0 0 0 0 0 -1.9686 3.9357 -0.2793 C 0 0 0 0 0 0 -0.8552 3.1035 -0.1931 N 0 0 0 0 0 0 -0.5791 1.8943 -0.7629 C 0 0 0 0 0 0 0.6189 1.2690 -0.4980 C 0 0 0 0 0 0 1.5669 1.8810 0.3558 C 0 0 0 0 0 0 1.3027 3.1095 0.9173 C 0 0 0 0 0 0 0.0714 3.7628 0.6477 C 0 0 0 0 0 0 -0.4110 4.9395 1.0345 N 0 0 0 0 0 0 -3.0929 3.5867 -1.0454 N 0 0 0 0 0 0 -3.8351 2.3837 -0.6969 C 0 0 0 0 0 0 -4.3305 1.6265 -1.9267 C 0 0 0 0 0 0 -5.4832 0.7564 -1.4113 C 0 0 0 0 0 0 -5.9500 1.3954 -0.0927 C 0 0 0 0 0 0 -5.1183 2.6697 0.0782 C 0 0 0 0 0 0 -0.5299 7.7065 0.9288 O 0 0 0 0 0 0 -5.7699 7.2519 0.9305 H 0 0 0 0 0 0 -4.6940 9.4774 1.2425 H 0 0 0 0 0 0 -2.2154 9.6638 1.2356 H 0 0 0 0 0 0 -4.3724 5.2391 0.6029 H 0 0 0 0 0 0 -1.3411 1.4957 -1.4216 H 0 0 0 0 0 0 0.8357 0.3055 -0.9528 H 0 0 0 0 0 0 2.5130 1.3875 0.5630 H 0 0 0 0 0 0 2.0208 3.6014 1.5634 H 0 0 0 0 0 0 -3.6921 4.3703 -1.2751 H 0 0 0 0 0 0 -3.2248 1.7112 -0.0917 H 0 0 0 0 0 0 -4.7139 2.3273 -2.6703 H 0 0 0 0 0 0 -3.5461 1.0399 -2.4056 H 0 0 0 0 0 0 -5.1396 -0.2628 -1.2293 H 0 0 0 0 0 0 -6.2899 0.7010 -2.1433 H 0 0 0 0 0 0 -5.7562 0.7119 0.7352 H 0 0 0 0 0 0 -7.0194 1.6095 -0.0939 H 0 0 0 0 0 0 -4.9327 2.9094 1.1261 H 0 0 0 0 0 0 -5.6562 3.5068 -0.3692 H 0 0 0 0 0 0 -0.1378 6.8355 0.9887 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 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 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 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00417878 > 56.7327 > 5.00932e-05 > 1 > ZINC00417878-801 $$$$ ZINC00417878 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.5628 7.4462 -0.0289 C 0 0 0 0 0 0 -4.1291 8.4763 0.8203 C 0 0 0 0 0 0 -2.8851 8.3716 1.4647 C 0 0 0 0 0 0 -2.0667 7.2394 1.2683 C 0 0 0 0 0 0 -2.4966 6.1806 0.4092 C 0 0 0 0 0 0 -3.7521 6.3142 -0.2300 C 0 0 0 0 0 0 -1.6893 4.9608 0.1589 C 0 0 0 0 0 0 -1.9012 3.7964 -0.5668 C 0 0 0 0 0 0 -0.7329 3.0816 -0.3735 N 0 0 0 0 0 0 -0.4328 1.8593 -0.9337 C 0 0 0 0 0 0 0.7874 1.2840 -0.6359 C 0 0 0 0 0 0 1.6996 1.9580 0.2240 C 0 0 0 0 0 0 1.3709 3.1914 0.7551 C 0 0 0 0 0 0 0.1306 3.7028 0.4080 C 0 0 0 0 0 0 -2.9543 3.3008 -1.3388 N 0 0 0 0 0 0 -3.7629 2.2364 -0.7632 C 0 0 0 0 0 0 -4.6891 1.5848 -1.7868 C 0 0 0 0 0 0 -5.7799 0.9091 -0.9473 C 0 0 0 0 0 0 -5.7646 1.6043 0.4245 C 0 0 0 0 0 0 -4.7218 2.7210 0.3239 C 0 0 0 0 0 0 -0.8655 7.2158 1.9323 O 0 0 0 0 0 0 -5.5196 7.5255 -0.5271 H 0 0 0 0 0 0 -4.7505 9.3475 0.9761 H 0 0 0 0 0 0 -2.5720 9.1784 2.1121 H 0 0 0 0 0 0 -4.1214 5.5481 -0.8904 H 0 0 0 0 0 0 -1.1857 1.4327 -1.5935 H 0 0 0 0 0 0 1.0458 0.3174 -1.0677 H 0 0 0 0 0 0 2.6616 1.5051 0.4571 H 0 0 0 0 0 0 2.0362 3.7498 1.4070 H 0 0 0 0 0 0 -3.5380 4.0061 -1.7705 H 0 0 0 0 0 0 -3.1231 1.4630 -0.3349 H 0 0 0 0 0 0 -5.1485 2.3423 -2.4241 H 0 0 0 0 0 0 -4.1690 0.8810 -2.4380 H 0 0 0 0 0 0 -5.5665 -0.1541 -0.8276 H 0 0 0 0 0 0 -6.7544 0.9888 -1.4314 H 0 0 0 0 0 0 -5.4741 0.8888 1.1952 H 0 0 0 0 0 0 -6.7464 1.9932 0.6987 H 0 0 0 0 0 0 -4.2253 2.9128 1.2759 H 0 0 0 0 0 0 -5.2207 3.6410 0.0170 H 0 0 0 0 0 0 -0.7496 7.9935 2.4669 H 0 0 0 0 0 0 -0.4317 4.8560 0.7518 N 0 3 0 0 0 0 -0.0916 5.6087 1.3485 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 41 1 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 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 41 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00417878 > 59.5114 > 0.000115726 > 1 > ZINC00417878-802 $$$$ ZINC00418205 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9054 -2.5676 7.3778 C 0 0 0 0 0 0 1.1100 -1.8060 6.0672 C 0 0 0 0 0 0 0.1083 -2.2194 5.1493 O 0 0 0 0 0 0 0.1126 -1.6689 3.8862 C 0 0 0 0 0 0 -0.8733 -2.1259 2.9896 C 0 0 0 0 0 0 -0.9488 -1.6196 1.6781 C 0 0 0 0 0 0 -0.0343 -0.6382 1.2452 C 0 0 0 0 0 0 0.9606 -0.1796 2.1326 C 0 0 0 0 0 0 1.0346 -0.6880 3.4438 C 0 0 0 0 0 0 -0.1243 -0.0788 -0.1669 C 0 0 0 0 0 0 -0.1207 1.4517 -0.2463 C 0 0 0 0 0 0 -1.1426 2.2061 0.2432 C 0 0 0 0 0 0 -1.0780 3.5879 0.0999 N 0 0 0 0 0 0 -2.0527 4.4761 0.5080 C 0 0 0 0 0 0 -1.7850 5.7608 0.2713 C 0 0 0 0 0 0 -0.2330 5.9849 -0.5191 S 0 0 0 0 0 0 0.0210 4.1759 -0.5174 C 0 0 0 0 0 0 1.0276 3.5161 -0.9961 N 0 0 0 0 0 0 1.0312 2.1188 -0.9043 C 0 0 0 0 0 0 1.9791 1.4774 -1.3552 O 0 0 0 0 0 0 -2.2033 1.5793 0.8807 N 0 0 0 0 0 0 -0.0785 -2.3609 7.7991 H 0 0 0 0 0 0 0.9826 -3.6433 7.2189 H 0 0 0 0 0 0 1.6543 -2.2825 8.1166 H 0 0 0 0 0 0 2.1033 -2.0204 5.6696 H 0 0 0 0 0 0 1.0382 -0.7330 6.2515 H 0 0 0 0 0 0 -1.5766 -2.8784 3.3151 H 0 0 0 0 0 0 -1.7107 -1.9938 1.0093 H 0 0 0 0 0 0 1.6731 0.5670 1.8113 H 0 0 0 0 0 0 1.8103 -0.3078 4.0902 H 0 0 0 0 0 0 -1.0383 -0.4318 -0.6456 H 0 0 0 0 0 0 0.6858 -0.5166 -0.7502 H 0 0 0 0 0 0 -2.9452 4.0820 0.9690 H 0 0 0 0 0 0 -2.4159 6.6043 0.5080 H 0 0 0 0 0 0 -2.0287 0.6377 1.2129 H 0 0 0 0 0 0 -2.7836 2.1131 1.5084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00418205 > 28.7172 > 9.36132e-05 > 1 > ZINC00418205-803 $$$$ ZINC00419082 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4412 -2.0708 2.7045 C 0 0 0 0 0 0 3.9474 -2.5264 1.3276 C 0 0 0 0 0 0 3.0366 -1.5363 0.6806 C 0 0 0 0 0 0 3.3387 -0.6447 -0.3147 C 0 0 0 0 0 0 2.2215 0.1577 -0.6973 C 0 0 0 0 0 0 1.0744 -0.1083 0.0198 C 0 0 0 0 0 0 1.3633 -1.4004 1.1567 S 0 0 0 0 0 0 -0.1510 0.4570 -0.0828 N 0 0 0 0 0 0 -0.3975 1.7165 -0.4609 C 0 0 0 0 0 0 -1.5479 2.1299 -0.5545 O 0 0 0 0 0 0 0.7939 2.6566 -0.7244 C 0 0 0 0 0 0 1.6343 2.2323 -1.8337 N 0 0 0 0 0 0 2.3076 1.1468 -1.8106 C 0 0 0 0 0 0 3.2057 0.8670 -2.9604 C 0 0 0 0 0 0 4.2473 1.7843 -3.2247 C 0 0 0 0 0 0 5.1471 1.5590 -4.2831 C 0 0 0 0 0 0 5.0088 0.4142 -5.0882 C 0 0 0 0 0 0 3.9664 -0.4989 -4.8415 C 0 0 0 0 0 0 3.0545 -0.2819 -3.7854 C 0 0 0 0 0 0 1.9252 -1.2831 -3.5849 C 0 0 0 0 0 0 3.6086 -1.9189 3.3921 H 0 0 0 0 0 0 5.1052 -2.8140 3.1463 H 0 0 0 0 0 0 4.9917 -1.1322 2.6339 H 0 0 0 0 0 0 3.4313 -3.4822 1.4265 H 0 0 0 0 0 0 4.8047 -2.7145 0.6799 H 0 0 0 0 0 0 4.3074 -0.5491 -0.7844 H 0 0 0 0 0 0 -0.9508 -0.0827 0.2078 H 0 0 0 0 0 0 0.3995 3.6500 -0.9411 H 0 0 0 0 0 0 1.3775 2.7651 0.1916 H 0 0 0 0 0 0 4.3559 2.6679 -2.6113 H 0 0 0 0 0 0 5.9403 2.2662 -4.4783 H 0 0 0 0 0 0 5.6972 0.2408 -5.9030 H 0 0 0 0 0 0 3.8666 -1.3665 -5.4779 H 0 0 0 0 0 0 0.9727 -0.7742 -3.4311 H 0 0 0 0 0 0 1.8105 -1.9275 -4.4568 H 0 0 0 0 0 0 2.1235 -1.9204 -2.7230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00419082 > 26.0955 > 6.46059e-05 > 1 > ZINC00419082-804 $$$$ ZINC00420811 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 4.6447 7.2833 -1.6415 C 0 0 0 0 0 0 5.1388 8.4922 -2.1490 C 0 0 0 0 0 0 4.3584 9.4214 -2.7296 N 0 0 0 0 0 0 3.0405 9.1694 -2.8243 C 0 0 0 0 0 0 2.4482 7.9923 -2.3483 C 0 0 0 0 0 0 3.2618 7.0128 -1.7374 C 0 0 0 0 0 0 2.6860 5.7497 -1.2168 C 0 0 0 0 0 0 1.3625 5.5956 -1.3381 N 0 0 0 0 0 0 0.7758 4.4778 -0.8940 C 0 0 0 0 0 0 1.5385 3.4503 -0.2934 C 0 0 0 0 0 0 1.2207 2.1490 0.2754 C 0 0 0 0 0 0 2.3547 1.5299 0.7522 C 0 0 0 0 0 0 3.8198 2.4461 0.5506 S 0 0 0 0 0 0 2.9314 3.7468 -0.2208 C 0 0 0 0 0 0 3.5376 4.8783 -0.6693 N 0 0 0 0 0 0 2.3773 0.1835 1.4001 C 0 0 0 0 0 0 0.9741 -0.2644 1.8436 C 0 0 0 0 0 0 -0.0768 0.0219 0.7545 C 0 0 0 0 0 0 -0.1424 1.5166 0.3805 C 0 0 0 0 0 0 -0.5483 4.4190 -1.0535 N 0 0 0 0 0 0 5.3205 6.5750 -1.1856 H 0 0 0 0 0 0 6.1925 8.7214 -2.0871 H 0 0 0 0 0 0 2.4388 9.9327 -3.2954 H 0 0 0 0 0 0 1.3837 7.8443 -2.4526 H 0 0 0 0 0 0 3.0550 0.1861 2.2547 H 0 0 0 0 0 0 2.7807 -0.5397 0.6905 H 0 0 0 0 0 0 0.6948 0.2794 2.7471 H 0 0 0 0 0 0 0.9820 -1.3219 2.1092 H 0 0 0 0 0 0 -1.0611 -0.3318 1.0631 H 0 0 0 0 0 0 0.1879 -0.5524 -0.1346 H 0 0 0 0 0 0 -0.6916 1.6241 -0.5556 H 0 0 0 0 0 0 -0.7231 2.0436 1.1387 H 0 0 0 0 0 0 -1.0438 5.2360 -1.3734 H 0 0 0 0 0 0 -1.0818 3.6876 -0.6128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00420811 > -95.1481 > 7.33044e-05 > 1 > ZINC00420811-805 $$$$ ZINC00420824 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.1808 10.9211 -3.1847 C 0 0 0 0 0 0 4.7932 10.6328 -3.2727 O 0 0 0 0 0 0 4.3452 9.4356 -2.7595 C 0 0 0 0 0 0 2.9663 9.1730 -2.8616 C 0 0 0 0 0 0 2.4193 7.9740 -2.3640 C 0 0 0 0 0 0 3.2414 6.9998 -1.7473 C 0 0 0 0 0 0 4.6286 7.2688 -1.6473 C 0 0 0 0 0 0 5.1762 8.4682 -2.1449 C 0 0 0 0 0 0 2.6655 5.7334 -1.2212 C 0 0 0 0 0 0 1.3413 5.5762 -1.3332 N 0 0 0 0 0 0 0.7560 4.4578 -0.8847 C 0 0 0 0 0 0 1.5221 3.4310 -0.2875 C 0 0 0 0 0 0 1.2082 2.1301 0.2844 C 0 0 0 0 0 0 2.3453 1.5120 0.7551 C 0 0 0 0 0 0 3.8087 2.4288 0.5440 S 0 0 0 0 0 0 2.9151 3.7285 -0.2236 C 0 0 0 0 0 0 3.5182 4.8608 -0.6771 N 0 0 0 0 0 0 2.3723 0.1660 1.4036 C 0 0 0 0 0 0 0.9717 -0.2830 1.8545 C 0 0 0 0 0 0 -0.0852 0.0024 0.7710 C 0 0 0 0 0 0 -0.1539 1.4971 0.3974 C 0 0 0 0 0 0 -0.5695 4.3991 -1.0357 N 0 0 0 0 0 0 6.5142 10.9627 -2.1469 H 0 0 0 0 0 0 6.7760 10.1853 -3.7273 H 0 0 0 0 0 0 6.3746 11.8958 -3.6321 H 0 0 0 0 0 0 2.3200 9.9017 -3.3285 H 0 0 0 0 0 0 1.3567 7.8084 -2.4620 H 0 0 0 0 0 0 5.2899 6.5514 -1.1839 H 0 0 0 0 0 0 6.2394 8.6198 -2.0413 H 0 0 0 0 0 0 3.0545 0.1696 2.2546 H 0 0 0 0 0 0 2.7726 -0.5572 0.6921 H 0 0 0 0 0 0 0.6969 0.2608 2.7593 H 0 0 0 0 0 0 0.9818 -1.3404 2.1202 H 0 0 0 0 0 0 -1.0677 -0.3519 1.0848 H 0 0 0 0 0 0 0.1752 -0.5715 -0.1195 H 0 0 0 0 0 0 -0.7084 1.6047 -0.5356 H 0 0 0 0 0 0 -0.7304 2.0239 1.1589 H 0 0 0 0 0 0 -1.0977 3.6847 -0.5625 H 0 0 0 0 0 0 -1.0605 5.2282 -1.3301 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 17 2 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 16 2 0 0 0 12 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 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00420824 > -32.7309 > 6.12221e-05 > 1 > ZINC00420824-806 $$$$ ZINC00422990 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.2380 1.7405 -0.0096 C 0 0 0 0 0 0 0.0379 1.0156 -0.1410 C 0 0 0 0 0 0 -1.1990 1.6881 -0.1082 C 0 0 0 0 0 0 -1.2414 3.0884 0.0576 C 0 0 0 0 0 0 -0.0367 3.8113 0.1876 C 0 0 0 0 0 0 1.2001 3.1386 0.1544 C 0 0 0 0 0 0 -2.5786 3.8156 0.0764 C 0 0 0 0 0 0 -3.0624 4.1655 -1.2756 N 0 0 0 0 0 0 -2.5947 5.3232 -1.8409 C 0 0 0 0 0 0 -1.8805 6.1328 -1.2407 O 0 0 0 0 0 0 -3.0172 5.5787 -3.2540 C 0 0 0 0 0 0 -2.7061 6.6789 -4.1175 C 0 0 0 0 0 0 -3.3063 6.5443 -5.3467 C 0 0 0 0 0 0 -4.2512 5.0821 -5.4649 S 0 0 0 0 0 0 -3.8243 4.6473 -3.8359 C 0 0 0 0 0 0 -4.2282 3.5355 -3.1953 N 0 0 0 0 0 0 -4.8155 2.8723 -3.6793 H 0 0 0 0 0 0 -3.8582 3.2551 -1.9297 C 0 0 0 0 0 0 -4.2541 2.2083 -1.4202 O 0 0 0 0 0 0 -3.1943 7.5153 -6.4753 C 0 0 0 0 0 0 -2.6650 8.8792 -5.9982 C 0 0 0 0 0 0 -1.4857 8.7163 -5.0190 C 0 0 0 0 0 0 -1.8579 7.8779 -3.7773 C 0 0 0 0 0 0 2.1868 1.2245 -0.0347 H 0 0 0 0 0 0 0.0648 -0.0570 -0.2673 H 0 0 0 0 0 0 -2.1160 1.1246 -0.2116 H 0 0 0 0 0 0 -0.0570 4.8854 0.3089 H 0 0 0 0 0 0 2.1198 3.6967 0.2539 H 0 0 0 0 0 0 -3.3027 3.2010 0.6146 H 0 0 0 0 0 0 -2.4891 4.7069 0.7004 H 0 0 0 0 0 0 -4.1602 7.6391 -6.9665 H 0 0 0 0 0 0 -2.5171 7.1050 -7.2253 H 0 0 0 0 0 0 -3.4671 9.4147 -5.4883 H 0 0 0 0 0 0 -2.3796 9.4932 -6.8531 H 0 0 0 0 0 0 -1.0988 9.6885 -4.7120 H 0 0 0 0 0 0 -0.6716 8.2177 -5.5469 H 0 0 0 0 0 0 -2.3999 8.5086 -3.0718 H 0 0 0 0 0 0 -0.9441 7.5736 -3.2654 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 7 30 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 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 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 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 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00422990 > -2.50791 > 9.3122e-05 > 1 > ZINC00422990-807 $$$$ ZINC00423030 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.8474 -6.3148 -1.5650 C 0 0 0 0 0 0 6.9073 -5.2481 -1.5497 C 0 0 0 0 0 0 8.2604 -5.5099 -1.5678 C 0 0 0 0 0 0 9.2084 -4.0419 -1.5419 S 0 0 0 0 0 0 7.7695 -3.0727 -1.5066 C 0 0 0 0 0 0 6.6426 -3.8378 -1.5144 C 0 0 0 0 0 0 5.3330 -3.1092 -1.4830 C 0 0 0 0 0 0 4.2637 -3.7260 -1.4610 O 0 0 0 0 0 0 5.4079 -1.7407 -1.4734 N 0 0 0 0 0 0 6.5851 -1.0318 -1.4492 C 0 0 0 0 0 0 6.6342 0.1952 -1.3983 O 0 0 0 0 0 0 7.7384 -1.7279 -1.4741 N 0 0 0 0 0 0 8.6069 -1.2135 -1.4598 H 0 0 0 0 0 0 4.1412 -0.9763 -1.4634 C 0 0 0 0 0 0 3.6492 -0.7019 -0.0308 C 0 0 0 0 0 0 2.3507 0.0789 -0.0239 C 0 0 0 0 0 0 1.1153 -0.6016 -0.0364 C 0 0 0 0 0 0 -0.0914 0.1249 -0.0358 C 0 0 0 0 0 0 -0.0665 1.5331 -0.0245 C 0 0 0 0 0 0 1.1659 2.2149 -0.0156 C 0 0 0 0 0 0 2.3731 1.4891 -0.0162 C 0 0 0 0 0 0 8.9416 -6.8390 -1.6047 C 0 0 0 0 0 0 5.1906 -6.2033 -2.4281 H 0 0 0 0 0 0 6.2656 -7.3199 -1.6065 H 0 0 0 0 0 0 5.2239 -6.2611 -0.6721 H 0 0 0 0 0 0 3.3633 -1.5009 -2.0216 H 0 0 0 0 0 0 4.2522 -0.0304 -1.9973 H 0 0 0 0 0 0 4.3999 -0.1420 0.5292 H 0 0 0 0 0 0 3.4995 -1.6391 0.5075 H 0 0 0 0 0 0 1.0897 -1.6820 -0.0498 H 0 0 0 0 0 0 -1.0362 -0.3988 -0.0455 H 0 0 0 0 0 0 -0.9921 2.0901 -0.0248 H 0 0 0 0 0 0 1.1862 3.2949 -0.0098 H 0 0 0 0 0 0 3.3158 2.0179 -0.0140 H 0 0 0 0 0 0 8.6627 -7.3933 -2.5010 H 0 0 0 0 0 0 10.0263 -6.7280 -1.6066 H 0 0 0 0 0 0 8.6705 -7.4384 -0.7354 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 22 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00423030 > 0.973998 > 7.18536e-05 > 1 > ZINC00423030-808 $$$$ ZINC00423349 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.6293 -5.4411 0.0023 C 0 0 0 0 0 0 0.2075 -4.3051 0.3317 N 0 0 0 0 0 0 1.4307 -4.3230 0.8981 C 0 0 0 0 0 0 2.0214 -3.1506 1.1119 N 0 0 0 0 0 0 1.0704 -2.2682 0.6271 C 0 0 0 0 0 0 -0.0757 -2.9598 0.1328 C 0 0 0 0 0 0 -1.1740 -2.2714 -0.4095 C 0 0 0 0 0 0 -1.1406 -0.8642 -0.4653 C 0 0 0 0 0 0 -0.0165 -0.1537 0.0176 C 0 0 0 0 0 0 1.0802 -0.8583 0.5597 C 0 0 0 0 0 0 0.0338 1.1888 -0.0269 N 0 0 0 0 0 0 -0.9563 2.0936 -0.5998 C 0 0 0 0 0 0 -0.6567 3.5686 -0.3731 C 0 0 0 0 0 0 -0.0417 3.9938 0.8246 C 0 0 0 0 0 0 0.2287 5.3582 1.0400 C 0 0 0 0 0 0 -0.1201 6.3118 0.0648 C 0 0 0 0 0 0 -0.7526 5.9050 -1.1352 C 0 0 0 0 0 0 -1.0188 4.5359 -1.3388 C 0 0 0 0 0 0 -1.6411 4.1868 -2.4998 O 0 0 0 0 0 0 -1.1413 6.7636 -2.1438 O 0 0 0 0 0 0 -0.8854 8.1500 -1.9728 C 0 0 0 0 0 0 -1.5743 -5.3691 0.5418 H 0 0 0 0 0 0 -0.8302 -5.4500 -1.0695 H 0 0 0 0 0 0 -0.1336 -6.3726 0.2780 H 0 0 0 0 0 0 1.9183 -5.2488 1.1703 H 0 0 0 0 0 0 -2.0296 -2.8139 -0.7782 H 0 0 0 0 0 0 -1.9876 -0.3410 -0.8857 H 0 0 0 0 0 0 1.9481 -0.3433 0.9366 H 0 0 0 0 0 0 0.9084 1.6353 0.2056 H 0 0 0 0 0 0 -1.0257 1.8953 -1.6704 H 0 0 0 0 0 0 -1.9374 1.8827 -0.1728 H 0 0 0 0 0 0 0.2154 3.2739 1.5881 H 0 0 0 0 0 0 0.7010 5.6740 1.9590 H 0 0 0 0 0 0 0.1019 7.3484 0.2647 H 0 0 0 0 0 0 -1.7822 4.9795 -3.0001 H 0 0 0 0 0 0 -1.4077 8.5472 -1.1013 H 0 0 0 0 0 0 0.1827 8.3495 -1.8767 H 0 0 0 0 0 0 -1.2441 8.6932 -2.8471 H 0 0 0 0 0 0 1 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 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 11 1 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 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 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00423349 > -1.41901 > 5.48515e-05 > 1 > ZINC00423349-809 $$$$ ZINC00424540 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1349 -0.7887 0.0948 C 0 0 0 0 0 0 2.3399 -0.0625 0.0721 C 0 0 0 0 0 0 2.2758 1.3438 0.0148 C 0 0 0 0 0 0 1.0217 1.9646 -0.0182 C 0 0 0 0 0 0 1.0078 3.3636 -0.0770 N 0 0 0 0 0 0 0.1033 3.8089 -0.1115 H 0 0 0 0 0 0 2.0932 4.1774 -0.0968 C 0 0 0 0 0 0 1.7857 5.8183 -0.1880 S 0 0 0 0 0 0 3.3292 3.5506 -0.0439 N 0 0 0 0 0 0 3.5072 2.1947 -0.0143 C 0 0 0 0 0 0 4.6097 1.6413 -0.0123 O 0 0 0 0 0 0 4.5716 4.3696 -0.0366 C 0 0 0 0 0 0 5.0908 4.6523 -1.4630 C 0 0 0 0 0 0 6.3511 5.4981 -1.4645 C 0 0 0 0 0 0 7.5633 4.9682 -1.7166 C 0 0 0 0 0 0 8.8511 5.7715 -1.7679 C 0 0 0 0 0 0 8.5929 7.2846 -1.8639 C 0 0 0 0 0 0 7.4809 7.7174 -0.9003 C 0 0 0 0 0 0 6.1597 6.9877 -1.2030 C 0 0 0 0 0 0 -0.1338 1.2682 0.0031 N 0 0 0 0 0 0 -0.0765 -0.0785 0.0586 C 0 0 0 0 0 0 1.1380 -1.8683 0.1387 H 0 0 0 0 0 0 3.2893 -0.5786 0.0983 H 0 0 0 0 0 0 4.4406 5.2980 0.5179 H 0 0 0 0 0 0 5.3642 3.8775 0.5312 H 0 0 0 0 0 0 5.2960 3.7085 -1.9706 H 0 0 0 0 0 0 4.3349 5.1623 -2.0615 H 0 0 0 0 0 0 7.6594 3.9050 -1.8854 H 0 0 0 0 0 0 9.4266 5.5424 -0.8703 H 0 0 0 0 0 0 9.4473 5.4421 -2.6194 H 0 0 0 0 0 0 9.5119 7.8345 -1.6578 H 0 0 0 0 0 0 8.3025 7.5414 -2.8838 H 0 0 0 0 0 0 7.7893 7.4994 0.1232 H 0 0 0 0 0 0 7.3302 8.7962 -0.9528 H 0 0 0 0 0 0 5.6881 7.4231 -2.0846 H 0 0 0 0 0 0 5.4668 7.1403 -0.3756 H 0 0 0 0 0 0 -1.0213 -0.6014 0.0742 H 0 0 0 0 0 0 1 21 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 20 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00424540 > -31.069 > 8.42131e-05 > 1 > ZINC00424540-810 $$$$ ZINC00427639 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3413 -7.5240 -0.9699 C 0 0 0 0 0 0 2.2772 -6.3987 0.0364 C 0 0 0 0 0 0 2.0725 -5.0043 -0.2440 C 0 0 0 0 0 0 2.0635 -4.3259 0.9442 C 0 0 0 0 0 0 2.2896 -5.2495 1.9380 N 0 0 0 0 0 0 2.3511 -5.0692 2.9315 H 0 0 0 0 0 0 2.4210 -6.5133 1.4008 C 0 0 0 0 0 0 2.6694 -7.6573 2.2879 C 0 0 0 0 0 0 2.8112 -8.8089 1.8778 O 0 0 0 0 0 0 2.7244 -7.3046 3.5883 O 0 0 0 0 0 0 2.9583 -8.3087 4.5600 C 0 0 0 0 0 0 1.8645 -2.8681 1.1858 C 0 0 0 0 0 0 1.2352 -2.2038 -0.0574 C 0 0 2 0 0 0 0.1924 -2.5258 -0.0822 H 0 0 0 0 0 0 1.8577 -2.7068 -1.3838 C 0 0 0 0 0 0 1.8686 -4.2381 -1.5046 C 0 0 0 0 0 0 1.7476 -4.7708 -2.6058 O 0 0 0 0 0 0 1.2355 -0.6850 0.0458 C 0 0 0 0 0 0 0.0203 0.0144 0.2106 C 0 0 0 0 0 0 0.0172 1.4195 0.3085 C 0 0 0 0 0 0 1.2286 2.1338 0.2425 C 0 0 0 0 0 0 2.4437 1.4421 0.0784 C 0 0 0 0 0 0 2.4476 0.0372 -0.0196 C 0 0 0 0 0 0 3.3788 -7.7932 -1.1673 H 0 0 0 0 0 0 1.8232 -8.4068 -0.5953 H 0 0 0 0 0 0 1.8739 -7.2455 -1.9135 H 0 0 0 0 0 0 2.9742 -7.8671 5.5562 H 0 0 0 0 0 0 2.1723 -9.0647 4.5341 H 0 0 0 0 0 0 3.9176 -8.7990 4.3884 H 0 0 0 0 0 0 2.8330 -2.4161 1.4030 H 0 0 0 0 0 0 1.2369 -2.6998 2.0619 H 0 0 0 0 0 0 1.3118 -2.2953 -2.2324 H 0 0 0 0 0 0 2.8877 -2.3647 -1.4735 H 0 0 0 0 0 0 -0.9176 -0.5199 0.2620 H 0 0 0 0 0 0 -0.9157 1.9500 0.4331 H 0 0 0 0 0 0 1.2255 3.2118 0.3165 H 0 0 0 0 0 0 3.3736 1.9899 0.0265 H 0 0 0 0 0 0 3.3873 -0.4810 -0.1452 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 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 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 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 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00427639 > 13_R_18_15_12_14 > 26.0549 > 6.68524e-05 > 1 > 13_R_18_15_12_14 > 13_R_18_15_12_14 > ZINC00427639-811 $$$$ ZINC00428762 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 7.7382 0.0839 0.2788 C 0 0 0 0 0 0 6.3500 -0.2309 0.1828 C 0 0 0 0 0 0 5.5311 0.8316 0.4707 C 0 0 0 0 0 0 6.4678 2.2520 0.8746 S 0 0 0 0 0 0 7.9632 1.3863 0.6417 C 0 0 0 0 0 0 4.0684 0.8598 0.4701 C 0 0 0 0 0 0 3.1784 1.8979 0.6471 C 0 0 0 0 0 0 1.9081 1.3445 0.5611 N 0 0 0 0 0 0 0.6571 1.8688 0.6918 C 0 0 0 0 0 0 -0.4249 1.0295 0.5376 C 0 0 0 0 0 0 -0.1774 -0.3336 0.2588 C 0 0 0 0 0 0 1.0318 -0.8620 0.1404 N 0 0 0 0 0 0 2.0795 -0.0337 0.2949 C 0 0 0 0 0 0 3.3753 -0.3260 0.2367 N 0 0 0 0 0 0 3.3708 3.2683 0.8686 N 0 0 0 0 0 0 3.0081 4.1798 -0.2049 C 0 0 0 0 0 0 3.8822 4.0292 -1.4497 C 0 0 0 0 0 0 3.7043 5.3514 -2.2029 C 0 0 0 0 0 0 3.2728 6.3892 -1.1529 C 0 0 0 0 0 0 3.1988 5.6428 0.1839 C 0 0 0 0 0 0 8.5083 -0.6481 0.0812 H 0 0 0 0 0 0 5.9910 -1.2130 -0.0905 H 0 0 0 0 0 0 8.9082 1.8895 0.7882 H 0 0 0 0 0 0 0.5974 2.9263 0.9236 H 0 0 0 0 0 0 -1.4404 1.4035 0.6336 H 0 0 0 0 0 0 -1.0112 -1.0181 0.1336 H 0 0 0 0 0 0 4.3141 3.4494 1.1929 H 0 0 0 0 0 0 1.9667 4.0326 -0.4928 H 0 0 0 0 0 0 4.9298 3.9161 -1.1678 H 0 0 0 0 0 0 3.6094 3.1626 -2.0533 H 0 0 0 0 0 0 2.9274 5.2488 -2.9617 H 0 0 0 0 0 0 4.6219 5.6433 -2.7151 H 0 0 0 0 0 0 2.2935 6.7929 -1.4134 H 0 0 0 0 0 0 3.9665 7.2292 -1.0997 H 0 0 0 0 0 0 2.3999 6.0128 0.8276 H 0 0 0 0 0 0 4.1404 5.7724 0.7199 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00428762 > 27.4022 > 7.99281e-05 > 1 > ZINC00428762-812 $$$$ ZINC00428763 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -2.5347 -2.9688 -0.2642 C 0 0 0 0 0 0 -3.9263 -2.8000 -0.0865 C 0 0 0 0 0 0 -4.4773 -1.7653 0.5303 N 0 0 0 0 0 0 -3.6463 -0.8218 1.0059 C 0 0 0 0 0 0 -3.9574 0.2871 1.6689 N 0 0 0 0 0 0 -2.7591 0.9390 1.9472 C 0 0 0 0 0 0 -1.6987 0.2175 1.4424 C 0 0 0 0 0 0 -2.2430 -0.9152 0.8510 N 0 0 0 0 0 0 -1.6928 -1.9950 0.2272 C 0 0 0 0 0 0 -0.3165 0.4600 1.4571 N 0 0 0 0 0 0 0.3585 0.7302 0.1954 C 0 0 0 0 0 0 -0.3048 1.8212 -0.6492 C 0 0 0 0 0 0 0.7992 2.3019 -1.5972 C 0 0 0 0 0 0 2.1336 1.9167 -0.9369 C 0 0 0 0 0 0 1.7759 1.2575 0.3990 C 0 0 0 0 0 0 -2.7682 2.2204 2.6660 C 0 0 0 0 0 0 -3.9177 2.6551 3.3997 C 0 0 0 0 0 0 -3.7492 3.8697 4.0139 C 0 0 0 0 0 0 -2.1690 4.5266 3.7070 S 0 0 0 0 0 0 -1.7489 3.1372 2.7447 C 0 0 0 0 0 0 -2.1401 -3.8467 -0.7683 H 0 0 0 0 0 0 -4.6131 -3.5528 -0.4620 H 0 0 0 0 0 0 -0.6113 -2.0252 0.1703 H 0 0 0 0 0 0 -0.0221 1.0774 2.2034 H 0 0 0 0 0 0 0.4200 -0.1821 -0.3979 H 0 0 0 0 0 0 -1.1846 1.4611 -1.1841 H 0 0 0 0 0 0 -0.6236 2.6536 -0.0218 H 0 0 0 0 0 0 0.7268 3.3757 -1.7746 H 0 0 0 0 0 0 0.7082 1.8069 -2.5650 H 0 0 0 0 0 0 2.7855 2.7796 -0.7951 H 0 0 0 0 0 0 2.6671 1.2083 -1.5722 H 0 0 0 0 0 0 1.7922 2.0129 1.1861 H 0 0 0 0 0 0 2.4795 0.4726 0.6794 H 0 0 0 0 0 0 -4.8193 2.0600 3.4464 H 0 0 0 0 0 0 -4.4562 4.4160 4.6216 H 0 0 0 0 0 0 -0.7786 3.0823 2.2779 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00428763 > 25.3493 > 9.10861e-05 > 1 > ZINC00428763-813 $$$$ ZINC00428764 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.1112 0.6194 0.0875 C 0 0 0 0 0 0 -1.7624 1.4204 1.1613 C 0 0 0 0 0 0 -2.1353 2.7318 1.2687 C 0 0 0 0 0 0 -2.7166 2.8759 2.5597 C 0 0 0 0 0 0 -2.6566 1.6431 3.1454 C 0 0 0 0 0 0 -2.0725 0.7445 2.3023 O 0 0 0 0 0 0 -3.0991 1.1752 4.4540 C 0 0 0 0 0 0 -3.0429 -0.0857 5.0017 C 0 0 0 0 0 0 -3.5948 0.0144 6.2696 N 0 0 0 0 0 0 -3.7810 -0.8884 7.2724 C 0 0 0 0 0 0 -4.3785 -0.4578 8.4372 C 0 0 0 0 0 0 -4.7595 0.9002 8.5296 C 0 0 0 0 0 0 -4.5766 1.7928 7.5675 N 0 0 0 0 0 0 -3.9919 1.3625 6.4360 C 0 0 0 0 0 0 -3.6955 2.0634 5.3451 N 0 0 0 0 0 0 -2.5614 -1.2975 4.4900 N 0 0 0 0 0 0 -3.5456 -2.3072 4.1389 C 0 0 0 0 0 0 -2.9050 -3.6370 3.7538 C 0 0 0 0 0 0 -3.9886 -4.3656 2.9514 C 0 0 0 0 0 0 -4.9215 -3.2748 2.3985 C 0 0 0 0 0 0 -4.3655 -1.9388 2.9026 C 0 0 0 0 0 0 -0.1242 0.2817 0.4037 H 0 0 0 0 0 0 -0.9927 1.2084 -0.8218 H 0 0 0 0 0 0 -1.7088 -0.2597 -0.1542 H 0 0 0 0 0 0 -2.0077 3.4938 0.5136 H 0 0 0 0 0 0 -3.1326 3.7620 3.0168 H 0 0 0 0 0 0 -3.4321 -1.8979 7.0844 H 0 0 0 0 0 0 -4.5472 -1.1417 9.2643 H 0 0 0 0 0 0 -5.2310 1.2668 9.4367 H 0 0 0 0 0 0 -1.9593 -1.1026 3.6952 H 0 0 0 0 0 0 -4.2280 -2.4785 4.9725 H 0 0 0 0 0 0 -2.0370 -3.4675 3.1146 H 0 0 0 0 0 0 -2.5691 -4.2071 4.6207 H 0 0 0 0 0 0 -4.5508 -5.0359 3.6029 H 0 0 0 0 0 0 -3.5538 -4.9737 2.1573 H 0 0 0 0 0 0 -5.9335 -3.4273 2.7760 H 0 0 0 0 0 0 -4.9747 -3.2955 1.3093 H 0 0 0 0 0 0 -5.1502 -1.2130 3.1197 H 0 0 0 0 0 0 -3.7213 -1.5053 2.1358 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 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 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00428764 > 26.1587 > 0.000110916 > 1 > ZINC00428764-814 $$$$ ZINC00429463 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2754 4.3366 1.2955 C 0 0 0 0 0 0 0.5783 3.1478 0.6711 C 0 0 0 0 0 0 -0.8417 2.9038 0.5954 C 0 0 0 0 0 0 -1.0272 1.6919 -0.0340 C 0 0 0 0 0 0 0.2234 1.2144 -0.3518 N 0 0 0 0 0 0 0.4004 0.3769 -0.8885 H 0 0 0 0 0 0 1.2046 2.0794 0.0763 C 0 0 0 0 0 0 2.6280 1.7540 -0.1747 C 0 0 0 0 0 0 3.4446 2.6411 -0.4082 O 0 0 0 0 0 0 2.9386 0.4548 -0.0333 N 0 0 0 0 0 0 4.1854 -0.1966 -0.2422 C 0 0 0 0 0 0 4.3744 -1.4529 0.3743 C 0 0 0 0 0 0 5.5770 -2.1638 0.1936 C 0 0 0 0 0 0 6.5980 -1.6276 -0.6138 C 0 0 0 0 0 0 6.4154 -0.3828 -1.2429 C 0 0 0 0 0 0 5.2144 0.3300 -1.0623 C 0 0 0 0 0 0 7.3943 0.1248 -2.0278 F 0 0 0 0 0 0 -2.2495 0.9097 -0.4065 C 0 0 0 0 0 0 -2.0057 3.7118 1.0760 C 0 0 0 0 0 0 -3.1468 3.2594 1.1663 O 0 0 0 0 0 0 -1.7632 5.1687 1.4431 C 0 0 0 0 0 0 2.3442 4.1590 1.4128 H 0 0 0 0 0 0 1.1541 5.2211 0.6705 H 0 0 0 0 0 0 0.8752 4.5439 2.2870 H 0 0 0 0 0 0 2.1964 -0.1037 0.3535 H 0 0 0 0 0 0 3.6035 -1.8805 0.9994 H 0 0 0 0 0 0 5.7181 -3.1209 0.6744 H 0 0 0 0 0 0 7.5224 -2.1679 -0.7569 H 0 0 0 0 0 0 5.1056 1.2773 -1.5690 H 0 0 0 0 0 0 -2.7928 0.5952 0.4852 H 0 0 0 0 0 0 -2.9265 1.5149 -1.0105 H 0 0 0 0 0 0 -2.0020 0.0164 -0.9798 H 0 0 0 0 0 0 -1.2808 5.2387 2.4165 H 0 0 0 0 0 0 -1.1380 5.6508 0.6930 H 0 0 0 0 0 0 -2.7119 5.7025 1.4913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00429463 > 27.9525 > 9.58057e-05 > 1 > ZINC00429463-815 $$$$ ZINC00429497 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3730 4.2042 0.9520 C 0 0 0 0 0 0 0.6011 3.0184 0.4163 C 0 0 0 0 0 0 -0.8300 2.8338 0.4132 C 0 0 0 0 0 0 -1.0937 1.6007 -0.1424 C 0 0 0 0 0 0 0.1205 1.0546 -0.4890 N 0 0 0 0 0 0 0.2406 0.1793 -0.9777 H 0 0 0 0 0 0 1.1553 1.8973 -0.1530 C 0 0 0 0 0 0 2.5514 1.4983 -0.4499 C 0 0 0 0 0 0 3.4224 2.3300 -0.6892 O 0 0 0 0 0 0 2.8088 0.1888 -0.3835 N 0 0 0 0 0 0 4.1184 -0.3936 -0.6214 C 0 0 0 0 0 0 4.1236 -1.8824 -0.3248 C 0 0 0 0 0 0 3.6812 -2.3584 0.9292 C 0 0 0 0 0 0 3.6819 -3.7408 1.2022 C 0 0 0 0 0 0 4.1251 -4.6523 0.2257 C 0 0 0 0 0 0 4.5700 -4.1818 -1.0239 C 0 0 0 0 0 0 4.5708 -2.7998 -1.2996 C 0 0 0 0 0 0 4.1238 -5.9797 0.4883 F 0 0 0 0 0 0 -2.3621 0.8522 -0.4170 C 0 0 0 0 0 0 -1.9370 3.7148 0.9004 C 0 0 0 0 0 0 -3.0911 3.3184 1.0617 O 0 0 0 0 0 0 -1.6186 5.1766 1.1798 C 0 0 0 0 0 0 2.4349 3.9808 1.0502 H 0 0 0 0 0 0 1.2744 5.0576 0.2815 H 0 0 0 0 0 0 1.0143 4.4853 1.9411 H 0 0 0 0 0 0 2.0711 -0.4255 -0.0842 H 0 0 0 0 0 0 4.4141 -0.2060 -1.6552 H 0 0 0 0 0 0 4.8611 0.0945 0.0130 H 0 0 0 0 0 0 3.3481 -1.6659 1.6892 H 0 0 0 0 0 0 3.3466 -4.1075 2.1612 H 0 0 0 0 0 0 4.9110 -4.8862 -1.7683 H 0 0 0 0 0 0 4.9153 -2.4512 -2.2627 H 0 0 0 0 0 0 -2.8754 0.6089 0.5140 H 0 0 0 0 0 0 -3.0418 1.4522 -1.0230 H 0 0 0 0 0 0 -2.1769 -0.0803 -0.9500 H 0 0 0 0 0 0 -0.9992 5.5896 0.3851 H 0 0 0 0 0 0 -2.5409 5.7546 1.2295 H 0 0 0 0 0 0 -1.1004 5.2755 2.1321 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 20 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 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 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 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 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 > ZINC00429497 > 7.54853 > 0.000107583 > 1 > ZINC00429497-816 $$$$ ZINC00429523 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.6949 -2.7364 -0.1053 C 0 0 0 0 0 0 -2.2332 -3.0685 -0.3113 C 0 0 0 0 0 0 -1.5906 -4.3465 -0.1216 C 0 0 0 0 0 0 -0.2488 -4.1864 -0.3908 C 0 0 0 0 0 0 -0.0722 -2.8715 -0.7548 N 0 0 0 0 0 0 0.8007 -2.4716 -1.0663 H 0 0 0 0 0 0 -1.2618 -2.1812 -0.7086 C 0 0 0 0 0 0 -1.2913 -0.7449 -1.0757 C 0 0 0 0 0 0 -2.2993 -0.2202 -1.5413 O 0 0 0 0 0 0 -0.1768 -0.0542 -0.8183 N 0 0 0 0 0 0 -0.0155 1.3638 -1.0876 C 0 0 0 0 0 0 1.4408 1.7710 -0.9769 C 0 0 0 0 0 0 1.8496 2.6992 0.0037 C 0 0 0 0 0 0 3.2061 3.0639 0.1099 C 0 0 0 0 0 0 4.1580 2.5024 -0.7630 C 0 0 0 0 0 0 3.7535 1.5760 -1.7435 C 0 0 0 0 0 0 2.3975 1.2102 -1.8498 C 0 0 0 0 0 0 0.9184 -5.1252 -0.3700 C 0 0 0 0 0 0 -2.1414 -5.6722 0.3006 C 0 0 0 0 0 0 -1.4325 -6.6118 0.6608 O 0 0 0 0 0 0 -3.6496 -5.8698 0.2508 C 0 0 0 0 0 0 -4.2959 -3.1391 -0.9203 H 0 0 0 0 0 0 -4.0558 -3.1434 0.8381 H 0 0 0 0 0 0 -3.8610 -1.6601 -0.0708 H 0 0 0 0 0 0 0.5698 -0.5190 -0.3305 H 0 0 0 0 0 0 -0.3723 1.5993 -2.0924 H 0 0 0 0 0 0 -0.6313 1.9361 -0.3918 H 0 0 0 0 0 0 1.1272 3.1345 0.6795 H 0 0 0 0 0 0 3.5168 3.7756 0.8614 H 0 0 0 0 0 0 5.1979 2.7846 -0.6820 H 0 0 0 0 0 0 4.4837 1.1489 -2.4159 H 0 0 0 0 0 0 2.0912 0.5034 -2.6079 H 0 0 0 0 0 0 1.1025 -5.4889 0.6416 H 0 0 0 0 0 0 0.7293 -5.9917 -1.0045 H 0 0 0 0 0 0 1.8314 -4.6468 -0.7242 H 0 0 0 0 0 0 -4.0575 -5.4544 -0.6694 H 0 0 0 0 0 0 -3.8859 -6.9330 0.2799 H 0 0 0 0 0 0 -4.1223 -5.3900 1.1062 H 0 0 0 0 0 0 1 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 18 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 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 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 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00429523 > 8.90073 > 0.000122015 > 1 > ZINC00429523-817 $$$$ ZINC00431557 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.9485 -3.8113 -2.7494 C 0 0 0 0 0 0 -2.9167 -2.9383 -2.2332 N 0 0 0 0 0 0 -2.8776 -2.2945 -0.9898 C 0 0 0 0 0 0 -1.6540 -1.6036 -1.0650 C 0 0 0 0 0 0 -1.2397 -0.8034 0.0323 C 0 0 0 0 0 0 -2.1337 -0.7803 1.1352 C 0 0 0 0 0 0 -3.3256 -1.5253 1.0707 C 0 0 0 0 0 0 -3.7658 -2.3046 0.0434 N 0 0 0 0 0 0 -3.9017 -1.2474 2.3168 N 0 0 0 0 0 0 -3.1481 -0.4059 3.1103 N 0 0 0 0 0 0 -2.0860 -0.1371 2.3836 C 0 0 0 0 0 0 -1.1157 0.6736 2.8749 O 0 0 0 0 0 0 -5.1581 -1.7345 2.8432 C 0 0 0 0 0 0 0.0261 -0.0513 0.0268 C 0 0 0 0 0 0 0.0244 1.3590 -0.0348 C 0 0 0 0 0 0 1.2339 2.0813 -0.0392 C 0 0 0 0 0 0 2.4622 1.3961 0.0163 C 0 0 0 0 0 0 2.4770 -0.0101 0.0770 C 0 0 0 0 0 0 1.2642 -0.7269 0.0830 C 0 0 0 0 0 0 -1.0741 -1.8745 -2.3160 C 0 0 0 0 0 0 -1.8225 -2.6818 -3.0347 N 0 0 0 0 0 0 0.0987 -1.4118 -2.8166 O 0 0 0 0 0 0 -4.3753 -3.3798 -3.6547 H 0 0 0 0 0 0 -3.5224 -4.7875 -2.9800 H 0 0 0 0 0 0 -4.7387 -3.9348 -2.0082 H 0 0 0 0 0 0 -1.3362 0.9452 3.7521 H 0 0 0 0 0 0 -4.9772 -2.3118 3.7498 H 0 0 0 0 0 0 -5.8108 -0.8929 3.0744 H 0 0 0 0 0 0 -5.6489 -2.3728 2.1078 H 0 0 0 0 0 0 -0.9157 1.8893 -0.0710 H 0 0 0 0 0 0 1.2177 3.1605 -0.0832 H 0 0 0 0 0 0 3.3910 1.9479 0.0123 H 0 0 0 0 0 0 3.4173 -0.5402 0.1170 H 0 0 0 0 0 0 1.2807 -1.8061 0.1232 H 0 0 0 0 0 0 0.2263 -1.7389 -3.6933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 M END > ZINC00431557 > -28.0252 > 8.32535e-05 > 1 > ZINC00431557-818 $$$$ ZINC00431803 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.0654 1.8086 -0.6888 C 0 0 0 0 0 0 0.9655 3.2117 -0.7432 C 0 0 0 0 0 0 -0.1884 3.8621 -0.2486 C 0 0 0 0 0 0 -1.2467 3.0872 0.2754 C 0 0 0 0 0 0 -1.1588 1.6770 0.3362 C 0 0 0 0 0 0 0.0109 1.0471 -0.1491 C 0 0 0 0 0 0 -2.2677 0.8757 0.8953 N 0 3 0 0 0 0 -2.1526 -0.3462 0.9007 O 0 0 0 0 0 0 -3.2490 1.4672 1.3334 O 0 5 0 0 0 0 -0.3252 5.3549 -0.3149 C 0 0 0 0 0 0 -1.4212 5.8855 -0.4763 O 0 0 0 0 0 0 0.8070 6.0418 -0.1280 N 0 0 0 0 0 0 0.9239 7.4954 -0.1469 C 0 0 0 0 0 0 1.0406 8.0436 -1.5923 C 0 0 0 0 0 0 1.0524 9.5872 -1.5441 C 0 0 0 0 0 0 2.2671 10.0660 -0.7185 C 0 0 0 0 0 0 3.5684 9.5676 -1.3834 C 0 0 0 0 0 0 3.5593 8.0244 -1.4355 C 0 0 0 0 0 0 2.3445 7.5452 -2.2598 C 0 0 0 0 0 0 3.4675 7.4633 0.0001 C 0 0 0 0 0 0 2.1597 7.9591 0.6638 C 0 0 0 0 0 0 2.1739 9.5030 0.7173 C 0 0 0 0 0 0 1.9481 1.3132 -1.0681 H 0 0 0 0 0 0 1.7742 3.7801 -1.1806 H 0 0 0 0 0 0 -2.1374 3.5851 0.6347 H 0 0 0 0 0 0 0.0976 -0.0297 -0.1143 H 0 0 0 0 0 0 1.6460 5.5142 0.0433 H 0 0 0 0 0 0 0.0271 7.9097 0.3205 H 0 0 0 0 0 0 0.1810 7.7165 -2.1798 H 0 0 0 0 0 0 1.0957 9.9964 -2.5543 H 0 0 0 0 0 0 0.1252 9.9578 -1.1045 H 0 0 0 0 0 0 2.2734 11.1563 -0.6815 H 0 0 0 0 0 0 4.4372 9.9229 -0.8276 H 0 0 0 0 0 0 3.6603 9.9796 -2.3894 H 0 0 0 0 0 0 4.4788 7.6733 -1.9057 H 0 0 0 0 0 0 2.4098 7.9241 -3.2805 H 0 0 0 0 0 0 2.3436 6.4580 -2.3423 H 0 0 0 0 0 0 4.3294 7.7883 0.5844 H 0 0 0 0 0 0 3.5097 6.3743 -0.0155 H 0 0 0 0 0 0 2.0963 7.5720 1.6818 H 0 0 0 0 0 0 1.2736 9.8730 1.2101 H 0 0 0 0 0 0 3.0155 9.8535 1.3161 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 10 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 8 2 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 27 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00431803 > 22.4811 > 0.000146701 > 1 > ZINC00431803-819 $$$$ ZINC00432422 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.5139 5.6370 1.3746 C 0 0 0 0 0 0 -4.8436 5.2976 0.0353 C 0 0 1 0 0 0 -3.5877 6.0590 -0.1091 N 0 0 1 0 0 0 -2.4521 5.3160 -0.2160 N 0 0 0 0 0 0 -2.6130 4.0474 -0.1002 C 0 0 0 0 0 0 -4.3043 3.5795 0.1053 S 0 0 0 0 0 0 -1.4617 3.1090 -0.1474 C 0 0 0 0 0 0 -1.7298 1.7649 -0.4917 C 0 0 0 0 0 0 -0.6770 0.8308 -0.5481 C 0 0 0 0 0 0 0.6407 1.2360 -0.2612 C 0 0 0 0 0 0 0.9102 2.5754 0.0809 C 0 0 0 0 0 0 -0.1306 3.5229 0.1394 C 0 0 0 0 0 0 0.1908 4.8063 0.4793 O 0 0 0 0 0 0 -5.8653 5.5064 -1.1176 C 0 0 0 0 0 0 -5.2929 5.7264 -2.5269 C 0 0 0 0 0 0 -4.6246 6.7357 -2.7572 O 0 0 0 0 0 0 -5.6447 4.7183 -3.6487 C 0 0 0 0 0 0 -4.9118 5.1036 -4.9538 C 0 0 0 0 0 0 -5.2079 3.2946 -3.2505 C 0 0 0 0 0 0 -7.1644 4.7495 -3.9109 C 0 0 0 0 0 0 -5.8080 6.6860 1.4177 H 0 0 0 0 0 0 -6.4075 5.0335 1.5371 H 0 0 0 0 0 0 -4.8376 5.4541 2.2110 H 0 0 0 0 0 0 -3.6260 6.8665 -0.7323 H 0 0 0 0 0 0 -2.7333 1.4368 -0.7184 H 0 0 0 0 0 0 -0.8802 -0.1973 -0.8116 H 0 0 0 0 0 0 1.4487 0.5200 -0.3033 H 0 0 0 0 0 0 1.9230 2.8811 0.3001 H 0 0 0 0 0 0 -0.5817 5.3585 0.3893 H 0 0 0 0 0 0 -6.5788 4.6841 -1.1288 H 0 0 0 0 0 0 -6.4518 6.4000 -0.9056 H 0 0 0 0 0 0 -3.8291 5.1066 -4.8171 H 0 0 0 0 0 0 -5.1358 4.4065 -5.7615 H 0 0 0 0 0 0 -5.1976 6.0994 -5.2966 H 0 0 0 0 0 0 -5.7769 2.9118 -2.4033 H 0 0 0 0 0 0 -5.3533 2.5927 -4.0722 H 0 0 0 0 0 0 -4.1503 3.2633 -2.9828 H 0 0 0 0 0 0 -7.5051 5.7571 -4.1551 H 0 0 0 0 0 0 -7.4320 4.1061 -4.7497 H 0 0 0 0 0 0 -7.7397 4.4075 -3.0504 H 0 0 0 0 0 0 1 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 14 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 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 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00432422 > 2_R_6_3_14_1 > 22.5901 > 5.85639e-05 > 1 > 2_R_6_3_14_1 > 3_S_4_2_24 > 2_R_6_3_14_1 > 3_S_4_2_24 > ZINC00432422-820 $$$$ ZINC00432423 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.3022 0.9812 0.1644 C 0 0 0 0 0 0 -0.3953 1.5223 1.4209 C 0 0 2 0 0 0 0.1548 0.8718 2.6255 N 0 0 2 0 0 0 -0.7383 0.1847 3.3899 N 0 0 0 0 0 0 -1.9231 0.0973 2.9025 C 0 0 0 0 0 0 -2.1119 0.9756 1.3807 S 0 0 0 0 0 0 -3.0041 -0.6439 3.6036 C 0 0 0 0 0 0 -4.1089 -1.0684 2.8316 C 0 0 0 0 0 0 -5.1685 -1.7654 3.4444 C 0 0 0 0 0 0 -5.1273 -2.0381 4.8251 C 0 0 0 0 0 0 -4.0264 -1.6176 5.5964 C 0 0 0 0 0 0 -2.9570 -0.9222 4.9987 C 0 0 0 0 0 0 -1.9182 -0.5387 5.7984 O 0 0 0 0 0 0 -0.3129 3.0750 1.4272 C 0 0 0 0 0 0 -0.4538 3.7771 2.7874 C 0 0 0 0 0 0 0.4051 3.5968 3.6526 O 0 0 0 0 0 0 -1.6259 4.7649 3.0079 C 0 0 0 0 0 0 -1.6045 5.2940 4.4599 C 0 0 0 0 0 0 -1.4783 5.9616 2.0461 C 0 0 0 0 0 0 -2.9763 4.0608 2.7695 C 0 0 0 0 0 0 0.2197 -0.1051 0.1053 H 0 0 0 0 0 0 1.3644 1.2272 0.1619 H 0 0 0 0 0 0 -0.1375 1.3939 -0.7441 H 0 0 0 0 0 0 0.8435 1.4110 3.1508 H 0 0 0 0 0 0 -4.1558 -0.8721 1.7707 H 0 0 0 0 0 0 -6.0131 -2.0917 2.8546 H 0 0 0 0 0 0 -5.9397 -2.5723 5.2961 H 0 0 0 0 0 0 -3.9992 -1.8303 6.6553 H 0 0 0 0 0 0 -1.2198 -0.1804 5.2571 H 0 0 0 0 0 0 0.6663 3.3733 1.0535 H 0 0 0 0 0 0 -1.0326 3.4838 0.7198 H 0 0 0 0 0 0 -0.6755 5.8216 4.6824 H 0 0 0 0 0 0 -2.4239 5.9884 4.6468 H 0 0 0 0 0 0 -1.6962 4.4808 5.1820 H 0 0 0 0 0 0 -1.5670 5.6653 1.0007 H 0 0 0 0 0 0 -2.2474 6.7121 2.2314 H 0 0 0 0 0 0 -0.5114 6.4528 2.1681 H 0 0 0 0 0 0 -3.0713 3.1635 3.3836 H 0 0 0 0 0 0 -3.8121 4.7137 3.0225 H 0 0 0 0 0 0 -3.1090 3.7667 1.7284 H 0 0 0 0 0 0 1 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 14 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 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 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 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00432423 > 2_S_6_3_14_1 > 22.6676 > 0.0001117 > 1 > 2_S_6_3_14_1 > 3_R_4_2_24 > 2_S_6_3_14_1 > 3_R_4_2_24 > ZINC00432423-821 $$$$ ZINC00432636 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0369 11.0620 5.5815 C 0 0 0 0 0 0 -0.1321 9.9394 4.5693 C 0 0 0 0 0 0 0.2379 10.1600 3.2280 C 0 0 0 0 0 0 0.1511 9.1139 2.2896 C 0 0 0 0 0 0 -0.3098 7.8376 2.6765 C 0 0 0 0 0 0 -0.6693 7.6177 4.0282 C 0 0 0 0 0 0 -0.5823 8.6646 4.9661 C 0 0 0 0 0 0 -0.3559 6.8358 1.6703 N 0 0 0 0 0 0 -0.9644 5.6388 1.6510 C 0 0 0 0 0 0 -1.5961 5.1657 2.5957 O 0 0 0 0 0 0 -0.7435 4.8886 0.3651 C 0 0 0 0 0 0 -0.7215 3.4507 0.2714 C 0 0 0 0 0 0 -0.4577 3.0083 -1.0018 C 0 0 0 0 0 0 -0.2486 4.3165 -2.1216 S 0 0 0 0 0 0 -0.5325 5.4887 -0.8664 C 0 0 0 0 0 0 -0.5138 6.8341 -1.2314 N 0 0 0 0 0 0 -0.3334 1.5817 -1.4237 C 0 0 0 0 0 0 -0.0974 0.6572 -0.2191 C 0 0 0 0 0 0 -1.0475 1.0070 0.9406 C 0 0 0 0 0 0 -0.9038 2.4713 1.4090 C 0 0 0 0 0 0 -0.1806 12.0316 5.1038 H 0 0 0 0 0 0 -0.7974 10.9533 6.3553 H 0 0 0 0 0 0 0.9430 11.0554 6.0592 H 0 0 0 0 0 0 0.5913 11.1310 2.9128 H 0 0 0 0 0 0 0.4409 9.3025 1.2659 H 0 0 0 0 0 0 -1.0091 6.6535 4.3743 H 0 0 0 0 0 0 -0.8615 8.4796 5.9932 H 0 0 0 0 0 0 0.0467 7.0681 0.7675 H 0 0 0 0 0 0 -0.2941 6.9750 -2.2098 H 0 0 0 0 0 0 -1.3462 7.3578 -0.9890 H 0 0 0 0 0 0 0.4763 1.4690 -2.1456 H 0 0 0 0 0 0 -1.2488 1.2852 -1.9370 H 0 0 0 0 0 0 -0.2113 -0.3861 -0.5150 H 0 0 0 0 0 0 0.9314 0.7714 0.1255 H 0 0 0 0 0 0 -2.0713 0.8501 0.5984 H 0 0 0 0 0 0 -0.9015 0.3288 1.7818 H 0 0 0 0 0 0 -0.0501 2.5467 2.0833 H 0 0 0 0 0 0 -1.7805 2.7249 2.0053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 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 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00432636 > 30.088 > 6.26234e-05 > 1 > ZINC00432636-822 $$$$ ZINC00432670 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0384 2.0917 3.0878 C 0 0 0 0 0 0 0.0540 2.2376 1.5800 C 0 0 0 0 0 0 -0.0863 1.1007 0.7576 C 0 0 0 0 0 0 -0.0712 1.2371 -0.6441 C 0 0 0 0 0 0 0.0890 2.5088 -1.2274 C 0 0 0 0 0 0 0.2400 3.6472 -0.4119 C 0 0 0 0 0 0 0.2155 3.5098 0.9928 C 0 0 0 0 0 0 0.3972 4.8768 -0.9981 O 0 0 0 0 0 0 1.5456 5.5727 -0.7189 C 0 0 0 0 0 0 1.4459 6.8898 -0.2339 C 0 0 0 0 0 0 2.6044 7.6417 0.0510 C 0 0 0 0 0 0 3.8750 7.0452 -0.1371 C 0 0 0 0 0 0 3.9910 5.7250 -0.6310 C 0 0 0 0 0 0 2.8160 4.9986 -0.9268 C 0 0 0 0 0 0 5.3177 5.1097 -0.8298 N 0 3 0 0 0 0 5.3666 3.9935 -1.3371 O 0 0 0 0 0 0 6.3099 5.7360 -0.4732 O 0 5 0 0 0 0 2.4210 8.9602 0.5546 N 0 0 0 0 0 0 3.2779 9.9955 0.5388 C 0 0 0 0 0 0 4.4019 9.9638 0.0474 O 0 0 0 0 0 0 2.7732 11.2880 1.1652 C 0 0 0 0 0 0 1.0500 1.9278 3.4601 H 0 0 0 0 0 0 -0.3620 2.9878 3.5626 H 0 0 0 0 0 0 -0.5803 1.2465 3.3911 H 0 0 0 0 0 0 -0.2073 0.1206 1.1969 H 0 0 0 0 0 0 -0.1819 0.3656 -1.2728 H 0 0 0 0 0 0 0.1004 2.6128 -2.3024 H 0 0 0 0 0 0 0.3248 4.3847 1.6167 H 0 0 0 0 0 0 0.4635 7.3163 -0.0916 H 0 0 0 0 0 0 4.7798 7.5872 0.0968 H 0 0 0 0 0 0 2.8872 3.9892 -1.3063 H 0 0 0 0 0 0 1.5054 9.1675 0.9202 H 0 0 0 0 0 0 2.4980 11.1288 2.2077 H 0 0 0 0 0 0 3.5507 12.0522 1.1335 H 0 0 0 0 0 0 1.9065 11.6646 0.6224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00432670 > 2.97462 > 0.000106958 > 1 > ZINC00432670-823 $$$$ ZINC00433585 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4171 5.3859 -0.4386 C 0 0 0 0 0 0 -0.2077 3.9216 -0.0987 C 0 0 0 0 0 0 -1.3116 3.1225 0.2576 C 0 0 0 0 0 0 -1.1263 1.7652 0.5707 C 0 0 0 0 0 0 0.1637 1.2047 0.5302 C 0 0 0 0 0 0 1.2873 1.9870 0.1791 C 0 0 0 0 0 0 1.0890 3.3602 -0.1408 C 0 0 0 0 0 0 2.1317 4.1690 -0.5014 O 0 0 0 0 0 0 2.6146 1.3184 0.1643 C 0 0 0 0 0 0 3.7331 1.9010 -0.0144 N 0 0 0 0 0 0 4.8834 1.1047 -0.0269 C 0 0 0 0 0 0 5.0972 0.1167 -1.0146 C 0 0 0 0 0 0 6.2701 -0.6690 -1.0057 C 0 0 0 0 0 0 7.2466 -0.4609 -0.0018 C 0 0 0 0 0 0 7.0400 0.5354 0.9755 C 0 0 0 0 0 0 5.8699 1.3142 0.9569 C 0 0 0 0 0 0 5.6690 2.2815 1.8930 O 0 0 0 0 0 0 8.5194 -1.2878 0.0369 C 0 0 0 0 0 0 6.4680 -1.7237 -2.0798 C 0 0 0 0 0 0 -0.0847 5.5852 -1.4577 H 0 0 0 0 0 0 -1.4647 5.6750 -0.3577 H 0 0 0 0 0 0 0.1642 6.0141 0.2368 H 0 0 0 0 0 0 -2.3047 3.5472 0.2911 H 0 0 0 0 0 0 -1.9750 1.1541 0.8435 H 0 0 0 0 0 0 0.2838 0.1596 0.7774 H 0 0 0 0 0 0 2.9502 3.6827 -0.5162 H 0 0 0 0 0 0 2.5892 0.2363 0.3296 H 0 0 0 0 0 0 4.3587 -0.0349 -1.7881 H 0 0 0 0 0 0 7.7780 0.7129 1.7439 H 0 0 0 0 0 0 4.8650 2.7306 1.6718 H 0 0 0 0 0 0 8.2847 -2.3470 0.1426 H 0 0 0 0 0 0 9.0938 -1.1478 -0.8790 H 0 0 0 0 0 0 9.1544 -1.0015 0.8758 H 0 0 0 0 0 0 6.5621 -2.7128 -1.6314 H 0 0 0 0 0 0 5.6279 -1.7499 -2.7742 H 0 0 0 0 0 0 7.3700 -1.5163 -2.6559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00433585 > 1.61599 > 6.27889e-05 > 1 > ZINC00433585-824 $$$$ ZINC00433606 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.0585 -1.3479 -3.2520 C 0 0 0 0 0 0 6.3810 -1.8858 -1.9874 C 0 0 0 0 0 0 6.1881 -0.8025 -0.9441 C 0 0 0 0 0 0 7.1747 -0.5838 0.0399 C 0 0 0 0 0 0 7.0031 0.4339 0.9973 C 0 0 0 0 0 0 5.8443 1.2302 0.9733 C 0 0 0 0 0 0 4.8423 1.0145 0.0045 C 0 0 0 0 0 0 5.0276 -0.0002 -0.9633 C 0 0 0 0 0 0 3.7076 1.8330 0.0107 N 0 0 0 0 0 0 2.5763 1.2757 0.1896 C 0 0 0 0 0 0 1.2636 1.9728 0.1966 C 0 0 0 0 0 0 0.1229 1.2177 0.5522 C 0 0 0 0 0 0 -1.1549 1.8061 0.5858 C 0 0 0 0 0 0 -1.3104 3.1645 0.2613 C 0 0 0 0 0 0 -0.1890 3.9368 -0.0997 C 0 0 0 0 0 0 1.0953 3.3472 -0.1349 C 0 0 0 0 0 0 2.1557 4.1304 -0.5006 O 0 0 0 0 0 0 -0.3664 5.4023 -0.4520 C 0 0 0 0 0 0 5.6701 2.2218 1.8888 O 0 0 0 0 0 0 6.4640 -0.5576 -3.7113 H 0 0 0 0 0 0 8.0422 -0.9355 -3.0251 H 0 0 0 0 0 0 7.1906 -2.1384 -3.9909 H 0 0 0 0 0 0 6.9762 -2.6953 -1.5624 H 0 0 0 0 0 0 5.4126 -2.3198 -2.2396 H 0 0 0 0 0 0 8.0703 -1.1876 0.0598 H 0 0 0 0 0 0 7.7608 0.6085 1.7470 H 0 0 0 0 0 0 4.2835 -0.1602 -1.7298 H 0 0 0 0 0 0 2.5270 0.1955 0.3615 H 0 0 0 0 0 0 0.2200 0.1724 0.8081 H 0 0 0 0 0 0 -2.0169 1.2157 0.8621 H 0 0 0 0 0 0 -2.2942 3.6107 0.2896 H 0 0 0 0 0 0 2.9635 3.6267 -0.5107 H 0 0 0 0 0 0 -0.0285 5.5860 -1.4722 H 0 0 0 0 0 0 -1.4077 5.7146 -0.3751 H 0 0 0 0 0 0 0.2273 6.0235 0.2191 H 0 0 0 0 0 0 4.8694 2.6780 1.6695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00433606 > 0.945782 > 4.18709e-05 > 1 > ZINC00433606-825 $$$$ ZINC00433715 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.7656 -1.6924 -2.7509 C 0 0 0 0 0 0 -1.7098 -0.5574 -2.3284 C 0 0 0 0 0 0 -2.3737 -0.8169 -0.9980 C 0 0 0 0 0 0 -3.5161 -1.5758 -0.9028 C 0 0 0 0 0 0 -4.0938 -1.6660 0.7314 S 0 0 0 0 0 0 -2.7930 -0.6571 1.3227 C 0 0 0 0 0 0 -1.9429 -0.3115 0.2863 C 0 0 0 0 0 0 -0.7283 0.5394 0.5263 C 0 0 0 0 0 0 -0.6819 1.4266 1.3731 O 0 0 0 0 0 0 0.3569 0.2108 -0.1614 N 0 0 0 0 0 0 -2.6761 -0.2604 2.6202 N 0 0 0 0 0 0 -3.2418 -0.7600 3.7311 C 0 0 0 0 0 0 -4.0044 -1.7251 3.7621 O 0 0 0 0 0 0 -2.8733 -0.0145 4.9888 C 0 0 0 0 0 0 -1.5225 0.3592 5.1935 C 0 0 0 0 0 0 -1.1290 1.0446 6.3577 C 0 0 0 0 0 0 -2.0826 1.3609 7.3399 C 0 0 0 0 0 0 -3.4267 0.9900 7.1567 C 0 0 0 0 0 0 -3.8339 0.3043 5.9911 C 0 0 0 0 0 0 -5.3057 -0.0577 5.8504 C 0 0 0 0 0 0 -4.2691 -2.2683 -1.9929 C 0 0 0 0 0 0 0.0278 -1.8602 -2.0244 H 0 0 0 0 0 0 -1.3070 -2.6320 -2.8622 H 0 0 0 0 0 0 -0.2979 -1.4698 -3.7104 H 0 0 0 0 0 0 -2.4678 -0.4290 -3.1019 H 0 0 0 0 0 0 -1.1740 0.3916 -2.3216 H 0 0 0 0 0 0 0.3130 -0.5593 -0.8079 H 0 0 0 0 0 0 1.2042 0.7283 0.0049 H 0 0 0 0 0 0 -2.0564 0.5243 2.7761 H 0 0 0 0 0 0 -0.7693 0.1120 4.4587 H 0 0 0 0 0 0 -0.0946 1.3229 6.4990 H 0 0 0 0 0 0 -1.7838 1.8848 8.2361 H 0 0 0 0 0 0 -4.1482 1.2373 7.9222 H 0 0 0 0 0 0 -5.4405 -1.1362 5.9402 H 0 0 0 0 0 0 -5.9119 0.4197 6.6202 H 0 0 0 0 0 0 -5.6945 0.2585 4.8820 H 0 0 0 0 0 0 -3.6455 -3.0102 -2.4905 H 0 0 0 0 0 0 -5.1445 -2.7855 -1.5986 H 0 0 0 0 0 0 -4.6172 -1.5557 -2.7406 H 0 0 0 0 0 0 1 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 2 0 0 0 4 5 1 0 0 0 4 21 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 8 10 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 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 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00433715 > -1.34925 > 7.42463e-05 > 1 > ZINC00433715-826 $$$$ ZINC00434183 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.4933 8.4237 0.1486 C 0 0 0 0 0 0 7.0049 8.3897 0.1039 C 0 0 0 0 0 0 6.0718 7.4220 0.3459 C 0 0 0 0 0 0 4.7964 8.0224 0.1298 C 0 0 0 0 0 0 5.0506 9.3261 -0.2153 C 0 0 0 0 0 0 6.3941 9.5534 -0.2417 O 0 0 0 0 0 0 4.1952 10.5020 -0.5576 C 0 0 0 0 0 0 3.4330 7.4604 0.2558 C 0 0 0 0 0 0 2.4494 8.1661 0.4783 O 0 0 0 0 0 0 3.3408 6.1375 0.0596 N 0 0 0 0 0 0 2.1817 5.4389 0.1233 N 0 0 0 0 0 0 2.2322 4.1741 -0.1000 C 0 0 0 0 0 0 1.0406 3.2987 -0.0621 C 0 0 0 0 0 0 1.2431 1.9235 -0.3217 C 0 0 0 0 0 0 0.1664 1.0160 -0.3067 C 0 0 0 0 0 0 -1.1335 1.4749 -0.0304 C 0 0 0 0 0 0 -1.3525 2.8396 0.2298 C 0 0 0 0 0 0 -0.2806 3.7534 0.2165 C 0 0 0 0 0 0 -0.5711 5.0628 0.4779 O 0 0 0 0 0 0 8.8392 9.1670 0.8670 H 0 0 0 0 0 0 8.8992 7.4555 0.4410 H 0 0 0 0 0 0 8.9020 8.6824 -0.8282 H 0 0 0 0 0 0 6.2839 6.4083 0.6507 H 0 0 0 0 0 0 3.6090 10.8143 0.3069 H 0 0 0 0 0 0 4.7990 11.3499 -0.8811 H 0 0 0 0 0 0 3.5010 10.2548 -1.3607 H 0 0 0 0 0 0 4.1770 5.6194 -0.1575 H 0 0 0 0 0 0 3.1900 3.7047 -0.3304 H 0 0 0 0 0 0 2.2333 1.5484 -0.5365 H 0 0 0 0 0 0 0.3371 -0.0322 -0.5071 H 0 0 0 0 0 0 -1.9639 0.7837 -0.0173 H 0 0 0 0 0 0 -2.3517 3.1923 0.4420 H 0 0 0 0 0 0 0.2067 5.6123 0.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC00434183 > 12.7427 > 7.31038e-05 > 1 > ZINC00434183-827 $$$$ ZINC00435701 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1268 2.6542 -0.3258 C 0 0 0 0 0 0 0.1685 1.8731 -0.2476 C 0 0 0 0 0 0 1.1577 2.2375 0.6857 C 0 0 0 0 0 0 2.3674 1.5176 0.7665 C 0 0 0 0 0 0 2.5924 0.4268 -0.1126 C 0 0 0 0 0 0 1.5914 0.0498 -1.0405 C 0 0 0 0 0 0 0.3858 0.7774 -1.1044 C 0 0 0 0 0 0 1.8063 -1.1149 -1.9926 C 0 0 0 0 0 0 3.7758 -0.3463 -0.0388 N 0 0 0 0 0 0 4.9941 0.0515 -0.4312 C 0 0 0 0 0 0 5.2706 1.1829 -0.8218 O 0 0 0 0 0 0 6.0490 -1.0112 -0.3622 C 0 0 0 0 0 0 6.2440 -1.7192 0.8471 C 0 0 0 0 0 0 7.2744 -2.6719 0.9604 C 0 0 0 0 0 0 8.1250 -2.9188 -0.1321 C 0 0 0 0 0 0 7.9362 -2.2202 -1.3398 C 0 0 0 0 0 0 6.8965 -1.2724 -1.4723 C 0 0 0 0 0 0 6.7009 -0.6129 -2.7756 N 0 3 0 0 0 0 7.6844 -0.1107 -3.3084 O 0 0 0 0 0 0 5.5905 -0.6881 -3.2938 O 0 5 0 0 0 0 3.3969 1.9333 1.8040 C 0 0 0 0 0 0 -1.8661 2.2258 0.3512 H 0 0 0 0 0 0 -0.9693 3.6970 -0.0489 H 0 0 0 0 0 0 -1.5332 2.6343 -1.3374 H 0 0 0 0 0 0 0.9856 3.0754 1.3457 H 0 0 0 0 0 0 -0.3754 0.4993 -1.8189 H 0 0 0 0 0 0 2.7053 -0.9546 -2.5895 H 0 0 0 0 0 0 1.9163 -2.0475 -1.4397 H 0 0 0 0 0 0 0.9681 -1.2278 -2.6803 H 0 0 0 0 0 0 3.6625 -1.3302 0.1381 H 0 0 0 0 0 0 5.6190 -1.5134 1.7051 H 0 0 0 0 0 0 7.4228 -3.2024 1.8908 H 0 0 0 0 0 0 8.9226 -3.6431 -0.0452 H 0 0 0 0 0 0 8.5849 -2.4157 -2.1820 H 0 0 0 0 0 0 4.2137 2.4746 1.3258 H 0 0 0 0 0 0 2.9578 2.5861 2.5584 H 0 0 0 0 0 0 3.8086 1.0647 2.3171 H 0 0 0 0 0 0 1 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 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00435701 > 2.82998 > 0.000144667 > 1 > ZINC00435701-828 $$$$ ZINC00436013 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.8104 2.6305 2.6510 C 0 0 0 0 0 0 2.7751 1.5191 2.4229 C 0 0 0 0 0 0 2.5560 1.2441 0.9278 C 0 0 0 0 0 0 1.4626 1.8255 3.1313 C 0 0 0 0 0 0 0.6999 2.9582 2.7767 C 0 0 0 0 0 0 -0.5141 3.2336 3.4357 C 0 0 0 0 0 0 -0.9940 2.3800 4.4526 C 0 0 0 0 0 0 -0.2166 1.2554 4.8140 C 0 0 0 0 0 0 0.9974 0.9770 4.1568 C 0 0 0 0 0 0 -2.2754 2.7170 5.1278 C 0 0 0 0 0 0 -3.1941 1.9515 5.5758 N 0 0 0 0 0 0 -3.1945 0.5718 5.3601 C 0 0 0 0 0 0 -3.2169 0.0256 4.0423 C 0 0 0 0 0 0 -3.2287 -1.3727 3.8263 C 0 0 0 0 0 0 -3.2321 -2.1897 4.9660 C 0 0 0 0 0 0 -3.2310 -1.6701 6.2423 C 0 0 0 0 0 0 -3.2195 -0.2882 6.4864 C 0 0 0 0 0 0 -3.2427 -2.7632 7.1133 N 0 0 0 0 0 0 -3.2501 -2.7013 8.1181 H 0 0 0 0 0 0 -3.2498 -3.9047 6.4075 C 0 0 0 0 0 0 -3.2584 -5.0383 6.8677 O 0 0 0 0 0 0 -3.2434 -3.5793 5.1053 N 0 0 0 0 0 0 -3.2500 -4.2369 4.3433 H 0 0 0 0 0 0 3.4828 3.5814 2.2306 H 0 0 0 0 0 0 3.9891 2.7829 3.7160 H 0 0 0 0 0 0 4.7658 2.3778 2.1908 H 0 0 0 0 0 0 3.1832 0.6064 2.8601 H 0 0 0 0 0 0 3.4902 0.9682 0.4381 H 0 0 0 0 0 0 1.8538 0.4225 0.7823 H 0 0 0 0 0 0 2.1571 2.1165 0.4101 H 0 0 0 0 0 0 1.0438 3.6215 1.9965 H 0 0 0 0 0 0 -1.0826 4.1063 3.1474 H 0 0 0 0 0 0 -0.5450 0.5982 5.6058 H 0 0 0 0 0 0 1.5694 0.1082 4.4493 H 0 0 0 0 0 0 -2.4325 3.7925 5.2460 H 0 0 0 0 0 0 -3.2206 0.6852 3.1866 H 0 0 0 0 0 0 -3.2378 -1.7862 2.8289 H 0 0 0 0 0 0 -3.2240 0.1067 7.4917 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 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 M END > ZINC00436013 > 14.2797 > 7.39492e-05 > 1 > ZINC00436013-829 $$$$ ZINC00436303 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 2.6078 -0.4168 6.4975 C 0 0 0 0 0 0 3.2392 -1.1908 5.5002 C 0 0 0 0 0 0 2.8347 -1.0875 4.1514 C 0 0 0 0 0 0 1.7945 -0.2094 3.7835 C 0 0 0 0 0 0 1.1717 0.5621 4.8079 C 0 0 0 0 0 0 1.5656 0.4680 6.1544 C 0 0 0 0 0 0 0.2187 1.2987 4.1294 N 0 0 0 0 0 0 -0.4375 1.9705 4.4886 H 0 0 0 0 0 0 0.3063 0.9646 2.8344 C 0 0 0 0 0 0 1.2357 0.0558 2.5452 N 0 0 0 0 0 0 -0.7708 1.7150 1.6679 S 0 0 0 0 0 0 -0.0978 0.9822 0.1375 C 0 0 0 0 0 0 -0.8448 1.4582 -1.1320 C 0 0 0 0 0 0 -2.3346 1.0033 -1.1998 C 0 0 0 0 0 0 -3.0365 1.6378 -2.4273 C 0 0 0 0 0 0 -2.3235 1.1922 -3.7225 C 0 0 0 0 0 0 -2.3956 -0.3437 -3.8481 C 0 0 0 0 0 0 -1.7018 -0.9845 -2.6283 C 0 0 0 0 0 0 -2.4260 -0.5365 -1.3390 C 0 0 0 0 0 0 -0.2228 -0.5378 -2.5907 C 0 0 0 0 0 0 -0.1486 1.0025 -2.4466 C 0 0 0 0 0 0 -0.8454 1.6356 -3.6774 C 0 0 0 0 0 0 -0.7871 2.8701 -1.0495 O 0 0 0 0 0 0 2.9268 -0.5044 7.5280 H 0 0 0 0 0 0 4.0386 -1.8674 5.7708 H 0 0 0 0 0 0 3.3156 -1.6775 3.3868 H 0 0 0 0 0 0 1.0822 1.0606 6.9163 H 0 0 0 0 0 0 -0.1189 -0.1018 0.2338 H 0 0 0 0 0 0 0.9557 1.2572 0.0676 H 0 0 0 0 0 0 -2.8636 1.3110 -0.2976 H 0 0 0 0 0 0 -3.0323 2.7259 -2.3523 H 0 0 0 0 0 0 -4.0860 1.3434 -2.4553 H 0 0 0 0 0 0 -2.8132 1.6506 -4.5825 H 0 0 0 0 0 0 -1.9171 -0.6706 -4.7723 H 0 0 0 0 0 0 -3.4346 -0.6702 -3.9093 H 0 0 0 0 0 0 -1.7516 -2.0708 -2.7148 H 0 0 0 0 0 0 -3.4717 -0.8445 -1.3738 H 0 0 0 0 0 0 -2.0040 -1.0371 -0.4683 H 0 0 0 0 0 0 0.2839 -0.8498 -3.5047 H 0 0 0 0 0 0 0.3065 -1.0348 -1.7782 H 0 0 0 0 0 0 0.8966 1.3141 -2.4333 H 0 0 0 0 0 0 -0.7792 2.7236 -3.6367 H 0 0 0 0 0 0 -0.3342 1.3389 -4.5936 H 0 0 0 0 0 0 -1.0580 3.1018 -0.1720 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 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 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 1 0 0 0 14 15 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 22 1 0 0 0 16 17 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 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00436303 > -2.84917 > 9.67619e-05 > 1 > ZINC00436303-830 $$$$ ZINC00436303 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 2.7132 0.9449 6.0674 C 0 0 0 0 0 0 3.2805 1.6258 4.9690 C 0 0 0 0 0 0 2.7278 1.5242 3.6736 C 0 0 0 0 0 0 1.6007 0.7190 3.5403 C 0 0 0 0 0 0 1.0309 0.0387 4.6389 C 0 0 0 0 0 0 1.5674 0.1323 5.9202 C 0 0 0 0 0 0 -0.0733 -0.6557 4.1455 N 0 0 0 0 0 0 -0.7146 -1.2433 4.6620 H 0 0 0 0 0 0 -0.1837 -0.4284 2.8112 C 0 0 0 0 0 0 -1.4213 -1.0943 1.7591 S 0 0 0 0 0 0 -0.7078 -1.2399 0.0827 C 0 0 0 0 0 0 -0.6739 0.0760 -0.7516 C 0 0 0 0 0 0 -2.0556 0.7851 -0.8824 C 0 0 0 0 0 0 -1.9093 2.1413 -1.6213 C 0 0 0 0 0 0 -1.3371 1.9039 -3.0355 C 0 0 0 0 0 0 -2.3131 1.0135 -3.8320 C 0 0 0 0 0 0 -2.4716 -0.3395 -3.1083 C 0 0 0 0 0 0 -3.0372 -0.0977 -1.6909 C 0 0 0 0 0 0 -1.0935 -1.0309 -3.0206 C 0 0 0 0 0 0 -0.1233 -0.1508 -2.1929 C 0 0 0 0 0 0 0.0347 1.1999 -2.9420 C 0 0 0 0 0 0 0.2278 0.9592 -0.1036 O 0 0 0 0 0 0 3.1696 1.0514 7.0448 H 0 0 0 0 0 0 4.1597 2.2398 5.1269 H 0 0 0 0 0 0 3.1722 2.0513 2.8399 H 0 0 0 0 0 0 1.1455 -0.3805 6.7744 H 0 0 0 0 0 0 -1.3010 -1.9999 -0.4217 H 0 0 0 0 0 0 0.2941 -1.6629 0.1640 H 0 0 0 0 0 0 -2.4804 0.9743 0.1038 H 0 0 0 0 0 0 -1.2815 2.8355 -1.0627 H 0 0 0 0 0 0 -2.8828 2.6289 -1.6953 H 0 0 0 0 0 0 -1.2239 2.8598 -3.5499 H 0 0 0 0 0 0 -1.9451 0.8600 -4.8479 H 0 0 0 0 0 0 -3.2817 1.5059 -3.9331 H 0 0 0 0 0 0 -3.1605 -0.9701 -3.6730 H 0 0 0 0 0 0 -4.0099 0.3918 -1.7590 H 0 0 0 0 0 0 -3.2230 -1.0453 -1.1857 H 0 0 0 0 0 0 -0.6933 -1.1832 -4.0243 H 0 0 0 0 0 0 -1.1925 -2.0306 -2.6000 H 0 0 0 0 0 0 0.8483 -0.6453 -2.1451 H 0 0 0 0 0 0 0.7681 1.8462 -2.4602 H 0 0 0 0 0 0 0.4257 1.0230 -3.9454 H 0 0 0 0 0 0 0.2701 1.7161 -0.6801 H 0 0 0 0 0 0 0.8149 0.4007 2.4386 N 0 3 0 0 0 0 0.8685 0.7312 1.4660 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 44 1 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 1 0 0 0 9 44 2 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 20 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00436303 > 17.8941 > 0.000119653 > 1 > ZINC00436303-831 $$$$ ZINC00436528 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.3921 2.0979 0.0291 C 0 0 0 0 0 0 -0.0400 1.4132 0.0015 C 0 0 0 0 0 0 1.1421 2.1802 -0.0119 C 0 0 0 0 0 0 2.3968 1.5436 -0.0376 C 0 0 0 0 0 0 2.4774 0.1379 -0.0500 C 0 0 0 0 0 0 1.3090 -0.6576 -0.0371 C 0 0 0 0 0 0 0.0424 0.0049 -0.0110 C 0 0 0 0 0 0 -0.9681 -0.9553 -0.0021 N 0 0 0 0 0 0 -1.9609 -0.7827 0.0155 H 0 0 0 0 0 0 -0.3760 -2.2091 -0.0216 C 0 0 0 0 0 0 1.0376 -2.0729 -0.0439 C 0 0 0 0 0 0 1.8120 -3.1665 -0.0654 N 0 0 0 0 0 0 1.1920 -4.3604 -0.0647 N 0 0 0 0 0 0 -0.1522 -4.4134 -0.0422 C 0 0 0 0 0 0 -1.0306 -3.4043 -0.0202 N 0 0 0 0 0 0 -0.9020 -6.0313 -0.0447 S 0 0 0 0 0 0 0.5385 -7.1426 -0.0020 C 0 0 0 0 0 0 0.1294 -8.6276 0.0189 C 0 0 0 0 0 0 1.3490 -9.5336 -0.2069 C 0 0 0 0 0 0 -0.5924 -9.0108 1.3220 C 0 0 0 0 0 0 -1.9465 1.8064 0.9214 H 0 0 0 0 0 0 -1.2889 3.1834 0.0360 H 0 0 0 0 0 0 -1.9756 1.8205 -0.8491 H 0 0 0 0 0 0 1.0950 3.2598 -0.0026 H 0 0 0 0 0 0 3.3014 2.1345 -0.0478 H 0 0 0 0 0 0 3.4437 -0.3452 -0.0698 H 0 0 0 0 0 0 1.1452 -6.9371 -0.8851 H 0 0 0 0 0 0 1.1529 -6.9048 0.8676 H 0 0 0 0 0 0 -0.5598 -8.7975 -0.8100 H 0 0 0 0 0 0 2.0873 -9.4120 0.5865 H 0 0 0 0 0 0 1.0600 -10.5847 -0.2339 H 0 0 0 0 0 0 1.8394 -9.3066 -1.1542 H 0 0 0 0 0 0 0.0417 -8.8418 2.1928 H 0 0 0 0 0 0 -1.5053 -8.4309 1.4603 H 0 0 0 0 0 0 -0.8784 -10.0629 1.3185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00436528 > 13.5956 > 5.69025e-05 > 1 > ZINC00436528-832 $$$$ ZINC00437295 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.6917 7.2609 1.8753 C 0 0 0 0 0 0 -3.8055 6.0079 1.0233 C 0 0 0 0 0 0 -4.9880 5.8085 0.2822 C 0 0 0 0 0 0 -5.1346 4.6738 -0.5319 C 0 0 0 0 0 0 -4.0986 3.7288 -0.6133 C 0 0 0 0 0 0 -2.9084 3.9027 0.1320 C 0 0 0 0 0 0 -2.7590 5.0499 0.9568 C 0 0 0 0 0 0 -1.4753 5.2414 1.7606 C 0 0 0 0 0 0 -1.8218 2.9884 0.0443 N 0 0 0 0 0 0 -1.8138 1.6999 -0.3351 C 0 0 0 0 0 0 -2.8126 1.0313 -0.5933 O 0 0 0 0 0 0 -0.4552 1.0573 -0.3174 C 0 0 0 0 0 0 0.6974 1.7729 -0.7086 C 0 0 0 0 0 0 1.9568 1.1438 -0.6986 C 0 0 0 0 0 0 2.0983 -0.2095 -0.3137 C 0 0 0 0 0 0 0.9355 -0.9338 0.0763 C 0 0 0 0 0 0 -0.3248 -0.2955 0.0594 C 0 0 0 0 0 0 0.9937 -2.3841 0.5317 C 0 0 0 0 0 0 3.4508 -0.8093 -0.3329 N 0 3 0 0 0 0 4.3957 -0.0812 -0.0448 O 0 0 0 0 0 0 3.5763 -1.9843 -0.6609 O 0 5 0 0 0 0 -3.6767 7.0020 2.9343 H 0 0 0 0 0 0 -2.7818 7.8107 1.6334 H 0 0 0 0 0 0 -4.5343 7.9330 1.7104 H 0 0 0 0 0 0 -5.7922 6.5288 0.3294 H 0 0 0 0 0 0 -6.0406 4.5292 -1.1020 H 0 0 0 0 0 0 -4.2372 2.8787 -1.2648 H 0 0 0 0 0 0 -0.6733 5.5869 1.1083 H 0 0 0 0 0 0 -1.5820 5.9611 2.5700 H 0 0 0 0 0 0 -1.1656 4.3067 2.2284 H 0 0 0 0 0 0 -0.9333 3.3372 0.3595 H 0 0 0 0 0 0 0.6265 2.8006 -1.0355 H 0 0 0 0 0 0 2.8309 1.7017 -1.0037 H 0 0 0 0 0 0 -1.2124 -0.8451 0.3442 H 0 0 0 0 0 0 1.1746 -3.0431 -0.3182 H 0 0 0 0 0 0 1.7895 -2.5328 1.2622 H 0 0 0 0 0 0 0.0586 -2.6939 0.9993 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00437295 > 25.6116 > 0.000146351 > 1 > ZINC00437295-833 $$$$ ZINC00437528 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.6280 6.7107 0.2272 C 0 0 0 0 0 0 3.7502 6.0694 -0.8280 C 0 0 0 0 0 0 4.1598 6.0569 -2.1764 C 0 0 0 0 0 0 3.3438 5.4582 -3.1570 C 0 0 0 0 0 0 2.1136 4.8773 -2.7861 C 0 0 0 0 0 0 1.6935 4.8878 -1.4404 C 0 0 0 0 0 0 2.5189 5.4872 -0.4627 C 0 0 0 0 0 0 0.5117 4.3239 -1.1269 N 0 0 0 0 0 0 -0.1129 4.2626 0.1829 C 0 0 0 0 0 0 -1.3543 3.3909 0.1833 C 0 0 0 0 0 0 -2.6206 4.0235 0.2360 C 0 0 0 0 0 0 -3.7671 3.2172 0.1893 C 0 0 0 0 0 0 -3.6827 1.8461 0.0869 C 0 0 0 0 0 0 -2.4460 1.1883 0.0282 C 0 0 0 0 0 0 -1.2643 1.9677 0.0850 C 0 0 0 0 0 0 0.0334 1.2761 0.0243 N 0 3 0 0 0 0 0.2024 0.4794 -0.8928 O 0 0 0 0 0 0 0.8439 1.4832 0.9211 O 0 5 0 0 0 0 -4.9304 1.3142 0.0536 O 0 0 0 0 0 0 -5.8143 2.4029 0.1388 C 0 0 0 0 0 0 -5.0704 3.5918 0.2219 O 0 0 0 0 0 0 3.7847 5.4426 -4.6063 C 0 0 0 0 0 0 4.3272 7.7461 0.3882 H 0 0 0 0 0 0 4.5475 6.1771 1.1747 H 0 0 0 0 0 0 5.6755 6.6998 -0.0752 H 0 0 0 0 0 0 5.1016 6.5058 -2.4586 H 0 0 0 0 0 0 1.4946 4.4210 -3.5445 H 0 0 0 0 0 0 2.2199 5.5073 0.5741 H 0 0 0 0 0 0 -0.0409 3.9786 -1.8983 H 0 0 0 0 0 0 -0.3798 5.2758 0.4876 H 0 0 0 0 0 0 0.5968 3.9035 0.9285 H 0 0 0 0 0 0 -2.7112 5.0980 0.2994 H 0 0 0 0 0 0 -2.3943 0.1128 -0.0557 H 0 0 0 0 0 0 -6.4392 2.2989 1.0267 H 0 0 0 0 0 0 -6.4496 2.4294 -0.7475 H 0 0 0 0 0 0 3.3865 6.3118 -5.1300 H 0 0 0 0 0 0 4.8721 5.4625 -4.6841 H 0 0 0 0 0 0 3.4293 4.5436 -5.1108 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 27 1 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 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 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 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 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00437528 > 18.2113 > 8.34444e-05 > 1 > ZINC00437528-834 $$$$ ZINC00437597 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.2575 -0.6937 0.1520 C 0 0 0 0 0 0 -3.9211 -2.1566 0.3906 C 0 0 0 0 0 0 -4.9792 -3.0661 0.5958 C 0 0 0 0 0 0 -4.7141 -4.4230 0.8519 C 0 0 0 0 0 0 -3.3862 -4.8811 0.9097 C 0 0 0 0 0 0 -2.3156 -3.9877 0.7014 C 0 0 0 0 0 0 -2.5803 -2.6238 0.4223 C 0 0 0 0 0 0 -1.4839 -1.7427 0.2541 N 0 0 0 0 0 0 -1.1297 -1.1294 -0.8851 C 0 0 0 0 0 0 -1.8167 -1.1062 -1.9044 O 0 0 0 0 0 0 0.1585 -0.3588 -0.8133 C 0 0 0 0 0 0 1.2556 -0.8345 -0.0625 C 0 0 0 0 0 0 2.4565 -0.1007 -0.0240 C 0 0 0 0 0 0 2.5974 1.1144 -0.7334 C 0 0 0 0 0 0 1.5016 1.5794 -1.5154 C 0 0 0 0 0 0 0.2990 0.8385 -1.5452 C 0 0 0 0 0 0 1.5789 2.8466 -2.3535 C 0 0 0 0 0 0 3.8829 1.8411 -0.6395 N 0 3 0 0 0 0 4.9054 1.1714 -0.5306 O 0 0 0 0 0 0 3.8728 3.0675 -0.6367 O 0 5 0 0 0 0 -0.8913 -4.5132 0.7616 C 0 0 0 0 0 0 -4.2077 -0.4652 -0.9128 H 0 0 0 0 0 0 -5.2636 -0.4589 0.4992 H 0 0 0 0 0 0 -3.5659 -0.0381 0.6806 H 0 0 0 0 0 0 -6.0037 -2.7250 0.5618 H 0 0 0 0 0 0 -5.5313 -5.1124 1.0081 H 0 0 0 0 0 0 -3.1967 -5.9254 1.1112 H 0 0 0 0 0 0 -0.8198 -1.6983 1.0073 H 0 0 0 0 0 0 1.1946 -1.7680 0.4779 H 0 0 0 0 0 0 3.2875 -0.4736 0.5581 H 0 0 0 0 0 0 -0.5342 1.1851 -2.1423 H 0 0 0 0 0 0 1.5459 3.7296 -1.7144 H 0 0 0 0 0 0 2.5004 2.8735 -2.9359 H 0 0 0 0 0 0 0.7474 2.9121 -3.0559 H 0 0 0 0 0 0 -0.3451 -4.0447 1.5801 H 0 0 0 0 0 0 -0.8712 -5.5920 0.9182 H 0 0 0 0 0 0 -0.3698 -4.3036 -0.1730 H 0 0 0 0 0 0 1 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 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 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 18 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 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00437597 > 25.2269 > 8.36064e-05 > 1 > ZINC00437597-835 $$$$ ZINC00437811 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6719 5.6634 0.2622 C 0 0 0 0 0 0 2.4817 4.1790 0.0270 C 0 0 0 0 0 0 3.5790 3.3713 -0.3262 C 0 0 0 0 0 0 3.3981 1.9924 -0.5360 C 0 0 0 0 0 0 2.1213 1.4086 -0.3986 C 0 0 0 0 0 0 1.0093 2.2160 -0.0515 C 0 0 0 0 0 0 1.2043 3.6015 0.1692 C 0 0 0 0 0 0 -0.2550 1.5826 0.1015 N 0 0 0 0 0 0 -1.4883 2.1150 0.0996 C 0 0 0 0 0 0 -1.7535 3.2901 -0.1461 O 0 0 0 0 0 0 -2.5926 1.1189 0.3169 C 0 0 0 0 0 0 -2.4414 0.0455 1.2216 C 0 0 0 0 0 0 -3.4956 -0.8668 1.4182 C 0 0 0 0 0 0 -4.7222 -0.7307 0.7279 C 0 0 0 0 0 0 -4.8863 0.3690 -0.1624 C 0 0 0 0 0 0 -3.8219 1.2776 -0.3559 C 0 0 0 0 0 0 -6.1873 0.6264 -0.9074 C 0 0 0 0 0 0 -5.7838 -1.7321 0.9717 N 0 3 0 0 0 0 -5.8630 -2.2110 2.0987 O 0 0 0 0 0 0 -6.5084 -2.0676 0.0407 O 0 5 0 0 0 0 1.9643 -0.0843 -0.6355 C 0 0 0 0 0 0 2.8366 5.8585 1.3220 H 0 0 0 0 0 0 3.5288 6.0424 -0.2953 H 0 0 0 0 0 0 1.7909 6.2213 -0.0570 H 0 0 0 0 0 0 4.5632 3.8042 -0.4350 H 0 0 0 0 0 0 4.2507 1.3858 -0.8047 H 0 0 0 0 0 0 0.3830 4.2407 0.4573 H 0 0 0 0 0 0 -0.2332 0.5806 0.1773 H 0 0 0 0 0 0 -1.5266 -0.0802 1.7831 H 0 0 0 0 0 0 -3.3656 -1.6859 2.1114 H 0 0 0 0 0 0 -3.9439 2.1173 -1.0275 H 0 0 0 0 0 0 -6.3136 -0.0947 -1.7157 H 0 0 0 0 0 0 -7.0432 0.5492 -0.2361 H 0 0 0 0 0 0 -6.2058 1.6248 -1.3455 H 0 0 0 0 0 0 1.2284 -0.2718 -1.4181 H 0 0 0 0 0 0 2.9048 -0.5371 -0.9509 H 0 0 0 0 0 0 1.6433 -0.5848 0.2781 H 0 0 0 0 0 0 1 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 21 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 15 2 0 0 0 14 18 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 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00437811 > 25.5782 > 0.000102917 > 1 > ZINC00437811-836 $$$$ ZINC00438899 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.5529 2.2944 -5.6187 C 0 0 0 0 0 0 -5.8504 3.6542 -5.4359 C 0 0 0 0 0 0 -6.8891 4.7609 -5.7203 C 0 0 0 0 0 0 -4.7223 3.7918 -6.4773 C 0 0 0 0 0 0 -5.2549 3.7394 -4.0187 C 0 0 0 0 0 0 -4.2882 2.7897 -3.6120 C 0 0 0 0 0 0 -3.7197 2.8366 -2.3254 C 0 0 0 0 0 0 -4.1059 3.8407 -1.4164 C 0 0 0 0 0 0 -5.0702 4.7908 -1.8056 C 0 0 0 0 0 0 -5.6385 4.7413 -3.0931 C 0 0 0 0 0 0 -3.4862 3.9018 -0.0305 C 0 0 0 0 0 0 -2.0347 3.9849 -0.0886 N 0 0 0 0 0 0 -1.1233 3.0009 0.2847 C 0 0 0 0 0 0 -1.2514 1.6879 0.7809 C 0 0 0 0 0 0 -0.0884 0.9441 1.0651 C 0 0 0 0 0 0 1.1854 1.5126 0.8543 C 0 0 0 0 0 0 1.3071 2.8278 0.3572 C 0 0 0 0 0 0 0.1574 3.5921 0.0641 C 0 0 0 0 0 0 0.0418 4.8797 -0.4251 N 0 0 0 0 0 0 -1.2724 5.0247 -0.4912 C 0 0 0 0 0 0 -1.8626 6.1792 -0.9529 N 0 0 0 0 0 0 -7.3445 2.1599 -4.8805 H 0 0 0 0 0 0 -7.0075 2.2094 -6.6062 H 0 0 0 0 0 0 -5.8635 1.4572 -5.5120 H 0 0 0 0 0 0 -6.4503 5.7561 -5.6380 H 0 0 0 0 0 0 -7.2925 4.6751 -6.7298 H 0 0 0 0 0 0 -7.7356 4.7049 -5.0349 H 0 0 0 0 0 0 -3.9844 2.9942 -6.3929 H 0 0 0 0 0 0 -5.1122 3.7593 -7.4951 H 0 0 0 0 0 0 -4.1929 4.7380 -6.3589 H 0 0 0 0 0 0 -3.9700 2.0117 -4.2897 H 0 0 0 0 0 0 -2.9797 2.1019 -2.0415 H 0 0 0 0 0 0 -5.3827 5.5644 -1.1189 H 0 0 0 0 0 0 -6.3725 5.4906 -3.3450 H 0 0 0 0 0 0 -3.7791 3.0168 0.5340 H 0 0 0 0 0 0 -3.8581 4.7652 0.5229 H 0 0 0 0 0 0 -2.2266 1.2542 0.9398 H 0 0 0 0 0 0 -0.1702 -0.0656 1.4462 H 0 0 0 0 0 0 2.0746 0.9373 1.0747 H 0 0 0 0 0 0 2.2794 3.2666 0.1942 H 0 0 0 0 0 0 -1.2585 6.8443 -1.4107 H 0 0 0 0 0 0 -2.8048 6.1171 -1.3088 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00438899 > -15.8261 > 0.000130881 > 1 > ZINC00438899-837 $$$$ ZINC00438899 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.0675 3.0254 -5.3960 C 0 0 0 0 0 0 -5.5446 3.2625 -5.3873 C 0 0 0 0 0 0 -5.2590 4.5081 -6.2543 C 0 0 0 0 0 0 -4.8363 2.0621 -6.0457 C 0 0 0 0 0 0 -5.0565 3.4166 -3.9348 C 0 0 0 0 0 0 -5.2431 2.3523 -3.0217 C 0 0 0 0 0 0 -4.8168 2.4580 -1.6845 C 0 0 0 0 0 0 -4.1875 3.6341 -1.2325 C 0 0 0 0 0 0 -4.0046 4.7064 -2.1284 C 0 0 0 0 0 0 -4.4317 4.5982 -3.4658 C 0 0 0 0 0 0 -3.7169 3.7414 0.2079 C 0 0 0 0 0 0 -2.3275 4.2220 0.3036 N 0 0 0 0 0 0 -1.2848 3.4209 -0.1775 C 0 0 0 0 0 0 -1.2687 2.1681 -0.7872 C 0 0 0 0 0 0 -0.0098 1.6506 -1.1598 C 0 0 0 0 0 0 1.1799 2.3706 -0.9177 C 0 0 0 0 0 0 1.1597 3.6405 -0.2966 C 0 0 0 0 0 0 -0.0903 4.1460 0.0627 C 0 0 0 0 0 0 -1.8073 5.3654 0.8058 C 0 0 0 0 0 0 -2.5209 6.3579 1.3416 N 0 0 0 0 0 0 -7.5967 3.8517 -4.9196 H 0 0 0 0 0 0 -7.4517 2.9349 -6.4127 H 0 0 0 0 0 0 -7.3468 2.1135 -4.8685 H 0 0 0 0 0 0 -4.1915 4.7225 -6.3154 H 0 0 0 0 0 0 -5.6126 4.3675 -7.2765 H 0 0 0 0 0 0 -5.7629 5.3942 -5.8663 H 0 0 0 0 0 0 -5.0567 1.1235 -5.5375 H 0 0 0 0 0 0 -5.1444 1.9398 -7.0848 H 0 0 0 0 0 0 -3.7536 2.1919 -6.0390 H 0 0 0 0 0 0 -5.7279 1.4418 -3.3423 H 0 0 0 0 0 0 -4.9850 1.6306 -1.0103 H 0 0 0 0 0 0 -3.5380 5.6215 -1.7950 H 0 0 0 0 0 0 -4.2731 5.4462 -4.1138 H 0 0 0 0 0 0 -3.7817 2.7788 0.7176 H 0 0 0 0 0 0 -4.3682 4.4306 0.7463 H 0 0 0 0 0 0 -2.1799 1.6213 -0.9898 H 0 0 0 0 0 0 0.0396 0.6825 -1.6465 H 0 0 0 0 0 0 2.1266 1.9367 -1.2209 H 0 0 0 0 0 0 2.0804 4.1805 -0.1214 H 0 0 0 0 0 0 -2.1287 7.2149 1.7058 H 0 0 0 0 0 0 -3.5308 6.3012 1.3781 H 0 0 0 0 0 0 -0.4595 5.3496 0.6768 N 0 3 0 0 0 0 0.1482 6.0967 0.9790 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 42 2 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00438899 > 17.7406 > 9.00033e-05 > 1 > ZINC00438899-838 $$$$ ZINC00439137 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.5074 -2.1851 1.0452 C 0 0 0 0 0 0 -0.1341 -2.8622 -0.0105 C 0 0 0 0 0 0 -0.7799 -2.1303 -1.0255 C 0 0 0 0 0 0 -0.7777 -0.7242 -0.9839 C 0 0 0 0 0 0 -0.1247 -0.0347 0.0592 C 0 0 0 0 0 0 0.5097 -0.7765 1.0832 C 0 0 0 0 0 0 -0.1504 1.3641 0.0629 N 0 0 0 0 0 0 0.9647 1.9778 0.0032 C 0 0 0 0 0 0 1.1402 3.4522 0.0245 C 0 0 0 0 0 0 0.0935 4.3386 0.4237 C 0 0 0 0 0 0 0.2921 5.7323 0.4590 C 0 0 0 0 0 0 1.5351 6.2754 0.1025 C 0 0 0 0 0 0 2.5566 5.4033 -0.2916 C 0 0 0 0 0 0 2.4074 3.9874 -0.3547 C 0 0 0 0 0 0 3.6870 3.4994 -0.8281 C 0 0 0 0 0 0 4.4801 4.6062 -0.9691 C 0 0 0 0 0 0 3.8322 5.7656 -0.6713 O 0 0 0 0 0 0 5.8950 4.6546 -1.4296 C 0 0 0 0 0 0 6.5034 3.2365 -1.4583 C 0 0 0 0 0 0 5.5051 2.1687 -1.9663 C 0 0 0 0 0 0 4.1943 2.1190 -1.1449 C 0 0 0 0 0 0 -1.1390 3.8876 0.8000 O 0 0 0 0 0 0 -1.4036 -0.0040 -1.9537 O 0 0 0 0 0 0 0.9938 -2.7469 1.8296 H 0 0 0 0 0 0 -0.1386 -3.9421 -0.0397 H 0 0 0 0 0 0 -1.2804 -2.6442 -1.8331 H 0 0 0 0 0 0 0.9949 -0.2707 1.9053 H 0 0 0 0 0 0 1.8878 1.3980 -0.0644 H 0 0 0 0 0 0 -0.5160 6.3817 0.7675 H 0 0 0 0 0 0 1.7079 7.3403 0.1275 H 0 0 0 0 0 0 5.9238 5.0852 -2.4309 H 0 0 0 0 0 0 6.4847 5.3115 -0.7893 H 0 0 0 0 0 0 7.4181 3.2306 -2.0515 H 0 0 0 0 0 0 6.7959 2.9645 -0.4434 H 0 0 0 0 0 0 5.2591 2.4019 -3.0035 H 0 0 0 0 0 0 5.9721 1.1831 -1.9829 H 0 0 0 0 0 0 4.3741 1.5755 -0.2164 H 0 0 0 0 0 0 3.4514 1.5472 -1.7020 H 0 0 0 0 0 0 -1.2041 2.9397 0.7270 H 0 0 0 0 0 0 -1.3465 0.9106 -1.7119 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 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 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 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00439137 > 9.7138 > 5.69036e-05 > 1 > ZINC00439137-839 $$$$ ZINC00440469 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.7089 -0.7478 1.3179 C 0 0 0 0 0 0 -3.6979 -2.1754 0.7975 C 0 0 0 0 0 0 -4.8541 -2.9683 0.9468 C 0 0 0 0 0 0 -4.8756 -4.2889 0.4656 C 0 0 0 0 0 0 -3.7369 -4.8281 -0.1584 C 0 0 0 0 0 0 -2.5691 -4.0524 -0.3114 C 0 0 0 0 0 0 -2.5555 -2.7086 0.1502 C 0 0 0 0 0 0 -1.3988 -1.8957 0.0498 N 0 0 0 0 0 0 -0.8289 -1.4593 -1.0831 C 0 0 0 0 0 0 -1.2315 -1.7263 -2.2130 O 0 0 0 0 0 0 0.3307 -0.5260 -0.8886 C 0 0 0 0 0 0 1.2500 -0.7076 0.1662 C 0 0 0 0 0 0 2.3386 0.1715 0.3188 C 0 0 0 0 0 0 2.5425 1.2455 -0.5861 C 0 0 0 0 0 0 1.6325 1.4141 -1.6647 C 0 0 0 0 0 0 0.5394 0.5288 -1.8001 C 0 0 0 0 0 0 1.7915 2.4976 -2.6549 N 0 3 0 0 0 0 0.7704 3.0442 -3.0623 O 0 0 0 0 0 0 2.9179 2.7760 -3.0535 O 0 5 0 0 0 0 3.5782 2.1476 -0.4475 O 0 0 0 0 0 0 4.5646 1.9164 0.5478 C 0 0 0 0 0 0 -1.3538 -4.6960 -0.9590 C 0 0 0 0 0 0 -3.4747 -0.0489 0.5142 H 0 0 0 0 0 0 -4.6864 -0.4772 1.7179 H 0 0 0 0 0 0 -2.9747 -0.6245 2.1138 H 0 0 0 0 0 0 -5.7347 -2.5672 1.4272 H 0 0 0 0 0 0 -5.7656 -4.8910 0.5781 H 0 0 0 0 0 0 -3.7640 -5.8469 -0.5166 H 0 0 0 0 0 0 -1.0751 -1.4661 0.8994 H 0 0 0 0 0 0 1.1365 -1.5275 0.8614 H 0 0 0 0 0 0 3.0078 -0.0019 1.1476 H 0 0 0 0 0 0 -0.1476 0.6615 -2.6252 H 0 0 0 0 0 0 4.1409 1.9766 1.5511 H 0 0 0 0 0 0 5.0492 0.9482 0.4144 H 0 0 0 0 0 0 5.3361 2.6826 0.4713 H 0 0 0 0 0 0 -0.4358 -4.4127 -0.4447 H 0 0 0 0 0 0 -1.4226 -5.7835 -0.9327 H 0 0 0 0 0 0 -1.2771 -4.3904 -2.0027 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 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 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 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00440469 > 25.9767 > 8.83961e-05 > 1 > ZINC00440469-840 $$$$ ZINC00441501 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7781 3.3739 7.2964 C 0 0 0 0 0 0 3.1515 2.0285 7.1169 C 0 0 0 0 0 0 2.9350 1.3935 5.8807 C 0 0 0 0 0 0 2.3324 2.0976 4.8145 C 0 0 0 0 0 0 1.9756 3.4567 4.9985 C 0 0 0 0 0 0 2.1905 4.1042 6.2377 C 0 0 0 0 0 0 1.8141 5.5211 6.4230 N 0 3 0 0 0 0 1.3683 6.1365 5.4610 O 0 0 0 0 0 0 1.9731 6.0181 7.5335 O 0 5 0 0 0 0 2.1541 1.3933 3.5911 N 0 0 0 0 0 0 1.3275 1.6574 2.5668 C 0 0 0 0 0 0 0.5534 2.6112 2.5409 O 0 0 0 0 0 0 1.3766 0.6611 1.3928 C 0 0 1 0 0 0 2.0595 -0.1501 1.6493 H 0 0 0 0 0 0 -0.0100 0.0803 1.0177 C 0 0 0 0 0 0 -0.1323 0.3976 -0.4857 C 0 0 2 0 0 0 -1.1533 0.3346 -0.8646 H 0 0 0 0 0 0 0.8772 -0.4570 -1.2760 C 0 0 0 0 0 0 2.2272 0.2007 -0.9277 C 0 0 0 0 0 0 1.8140 1.3131 0.0560 C 0 0 1 0 0 0 2.5632 2.0985 0.1683 H 0 0 0 0 0 0 0.4984 1.7804 -0.5658 C 0 0 0 0 0 0 3.4151 -0.2558 5.6844 Cl 0 0 0 0 0 0 2.9511 3.8496 8.2515 H 0 0 0 0 0 0 3.6071 1.4812 7.9294 H 0 0 0 0 0 0 1.5381 4.0272 4.1927 H 0 0 0 0 0 0 2.6656 0.5258 3.5247 H 0 0 0 0 0 0 -0.8191 0.5618 1.5705 H 0 0 0 0 0 0 -0.0751 -0.9897 1.2171 H 0 0 0 0 0 0 0.8389 -1.5094 -0.9917 H 0 0 0 0 0 0 0.6857 -0.3948 -2.3483 H 0 0 0 0 0 0 2.9383 -0.5041 -0.4953 H 0 0 0 0 0 0 2.6862 0.6268 -1.8212 H 0 0 0 0 0 0 0.6074 2.1491 -1.5875 H 0 0 0 0 0 0 -0.0301 2.5326 0.0222 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 10 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 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00441501 > 13_S_11_20_15_14 > 16_R_15_22_18_17 > 20_S_13_22_19_21 > 49.5247 > 0.00011188 > 1 > 13_S_11_20_15_14 > 16_R_15_22_18_17 > 20_S_13_22_19_21 > 13_S_11_20_15_14 > 16_R_15_22_18_17 > 20_S_13_22_19_21 > ZINC00441501-841 $$$$ ZINC00441601 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6163 -1.6275 1.5783 C 0 0 0 0 0 0 1.3487 -0.8145 1.3864 C 0 0 0 0 0 0 1.3457 0.5540 1.7263 C 0 0 0 0 0 0 0.1820 1.3282 1.5589 C 0 0 0 0 0 0 -0.9948 0.7433 1.0377 C 0 0 0 0 0 0 -0.9939 -0.6307 0.7172 C 0 0 0 0 0 0 0.1694 -1.4121 0.8822 C 0 0 0 0 0 0 0.1319 -2.8857 0.5196 C 0 0 0 0 0 0 -2.2499 1.5482 0.8590 C 0 0 0 0 0 0 -3.3529 1.0361 1.0405 O 0 0 0 0 0 0 -2.0436 2.8076 0.4376 N 0 0 0 0 0 0 -2.9843 3.8497 0.1983 C 0 0 0 0 0 0 -4.3166 3.5698 -0.1879 C 0 0 0 0 0 0 -5.2181 4.6119 -0.4552 C 0 0 0 0 0 0 -4.7893 5.9457 -0.3661 C 0 0 0 0 0 0 -3.4594 6.2562 -0.0094 C 0 0 0 0 0 0 -2.5507 5.2005 0.2979 C 0 0 0 0 0 0 -1.1245 5.5091 0.7554 C 0 0 0 0 0 0 -3.0651 7.6784 0.0211 N 0 3 0 0 0 0 -3.8565 8.4763 0.5122 O 0 0 0 0 0 0 -1.9893 7.9978 -0.4748 O 0 5 0 0 0 0 2.9428 -2.0553 0.6303 H 0 0 0 0 0 0 3.4297 -1.0136 1.9655 H 0 0 0 0 0 0 2.4447 -2.4393 2.2853 H 0 0 0 0 0 0 2.2367 1.0163 2.1264 H 0 0 0 0 0 0 0.2019 2.3677 1.8507 H 0 0 0 0 0 0 -1.9008 -1.0829 0.3394 H 0 0 0 0 0 0 0.8585 -3.1056 -0.2626 H 0 0 0 0 0 0 0.3614 -3.4990 1.3911 H 0 0 0 0 0 0 -0.8521 -3.1809 0.1544 H 0 0 0 0 0 0 -1.0727 3.0538 0.3429 H 0 0 0 0 0 0 -4.6710 2.5546 -0.2937 H 0 0 0 0 0 0 -6.2351 4.3852 -0.7414 H 0 0 0 0 0 0 -5.4827 6.7449 -0.5876 H 0 0 0 0 0 0 -0.4651 5.6132 -0.1069 H 0 0 0 0 0 0 -1.0816 6.4340 1.3307 H 0 0 0 0 0 0 -0.7186 4.7409 1.4122 H 0 0 0 0 0 0 1 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00441601 > 20.0979 > 8.50343e-05 > 1 > ZINC00441601-842 $$$$ ZINC00442718 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.7341 0.1015 -1.3503 C 0 0 0 0 0 0 -8.9699 0.4335 -0.2014 O 0 0 0 0 0 0 -7.6557 0.8170 -0.3724 C 0 0 0 0 0 0 -7.0196 0.8917 -1.6368 C 0 0 0 0 0 0 -5.6727 1.2846 -1.7378 C 0 0 0 0 0 0 -4.9411 1.6046 -0.5802 C 0 0 0 0 0 0 -5.5719 1.5477 0.6784 C 0 0 0 0 0 0 -6.9265 1.1477 0.7937 C 0 0 0 0 0 0 -7.5941 1.0570 1.9980 O 0 0 0 0 0 0 -6.8863 1.3640 3.1895 C 0 0 0 0 0 0 -3.5382 2.0085 -0.6888 C 0 0 0 0 0 0 -3.1335 3.1504 -1.3304 C 0 0 0 0 0 0 -1.4218 3.3957 -1.2322 S 0 0 0 0 0 0 -1.2270 1.9272 -0.3196 C 0 0 0 0 0 0 -2.4298 1.2712 -0.1192 C 0 0 0 0 0 0 -2.5210 -0.0171 0.5932 C 0 0 0 0 0 0 -1.7376 -0.3951 1.4695 O 0 0 0 0 0 0 -3.5428 -0.7906 0.1795 O 0 0 0 0 0 0 -3.7630 -2.0514 0.7862 C 0 0 0 0 0 0 0.0638 1.5912 0.0723 N 0 0 0 0 0 0 -10.7427 -0.1738 -1.0424 H 0 0 0 0 0 0 -9.8180 0.9488 -2.0321 H 0 0 0 0 0 0 -9.3076 -0.7510 -1.8804 H 0 0 0 0 0 0 -7.5430 0.6481 -2.5479 H 0 0 0 0 0 0 -5.1962 1.3297 -2.7065 H 0 0 0 0 0 0 -4.9885 1.8107 1.5467 H 0 0 0 0 0 0 -7.5498 1.2335 4.0443 H 0 0 0 0 0 0 -6.0336 0.6983 3.3300 H 0 0 0 0 0 0 -6.5436 2.3995 3.1941 H 0 0 0 0 0 0 -3.7492 3.8780 -1.8373 H 0 0 0 0 0 0 -4.6317 -2.5320 0.3366 H 0 0 0 0 0 0 -2.9008 -2.7051 0.6488 H 0 0 0 0 0 0 -3.9503 -1.9401 1.8550 H 0 0 0 0 0 0 0.2378 0.8276 0.7149 H 0 0 0 0 0 0 0.8579 2.1971 -0.0771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00442718 > 31.3018 > 5.13575e-05 > 1 > ZINC00442718-843 $$$$ ZINC00442789 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.9733 3.3760 2.1118 C 0 0 0 0 0 0 -3.0689 2.8827 1.0295 C 0 0 0 0 0 0 -1.8569 2.2495 1.1699 C 0 0 0 0 0 0 -1.2501 1.9132 -0.1008 C 0 0 0 0 0 0 -2.0579 2.2738 -1.1647 C 0 0 0 0 0 0 -3.5170 3.0590 -0.6386 S 0 0 0 0 0 0 -1.8747 2.1206 -2.5357 N 0 0 0 0 0 0 0.0601 1.2641 -0.2879 C 0 0 0 0 0 0 0.3592 0.5456 -1.2464 O 0 0 0 0 0 0 0.9496 1.5525 0.6808 O 0 0 0 0 0 0 2.2511 0.9963 0.6311 C 0 0 0 0 0 0 -1.2533 1.9248 2.4651 C 0 0 0 0 0 0 -1.2048 0.5893 2.9127 C 0 0 0 0 0 0 -0.6232 0.2754 4.1567 C 0 0 0 0 0 0 -0.0835 1.2998 4.9741 C 0 0 0 0 0 0 -0.1428 2.6326 4.5207 C 0 0 0 0 0 0 -0.7246 2.9467 3.2776 C 0 0 0 0 0 0 0.5045 1.0850 6.2010 O 0 0 0 0 0 0 0.5654 -0.2465 6.6907 C 0 0 0 0 0 0 -3.5555 4.2623 2.5894 H 0 0 0 0 0 0 -4.9559 3.6374 1.7185 H 0 0 0 0 0 0 -4.1128 2.6141 2.8791 H 0 0 0 0 0 0 -1.1199 1.5556 -2.9065 H 0 0 0 0 0 0 -2.5806 2.3667 -3.2149 H 0 0 0 0 0 0 2.8283 1.3274 1.4942 H 0 0 0 0 0 0 2.2083 -0.0935 0.6469 H 0 0 0 0 0 0 2.7744 1.3122 -0.2723 H 0 0 0 0 0 0 -1.6150 -0.1988 2.2981 H 0 0 0 0 0 0 -0.6045 -0.7596 4.4604 H 0 0 0 0 0 0 0.2641 3.4218 5.1355 H 0 0 0 0 0 0 -0.7596 3.9733 2.9434 H 0 0 0 0 0 0 -0.4316 -0.6709 6.8168 H 0 0 0 0 0 0 1.1513 -0.8875 6.0306 H 0 0 0 0 0 0 1.0500 -0.2488 7.6669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00442789 > 30.3776 > 0.000106459 > 1 > ZINC00442789-844 $$$$ ZINC00443255 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.4076 2.1425 1.1316 C 0 0 0 0 0 0 -1.0153 3.4649 0.8553 C 0 0 0 0 0 0 0.2412 3.7291 0.2718 C 0 0 0 0 0 0 1.0931 2.6460 -0.0552 C 0 0 0 0 0 0 0.7088 1.3121 0.2167 C 0 0 0 0 0 0 -0.5491 1.0724 0.8167 C 0 0 0 0 0 0 1.6026 0.1869 -0.1254 N 0 3 0 0 0 0 1.2449 -0.9470 0.1786 O 0 0 0 0 0 0 2.6560 0.4338 -0.7029 O 0 5 0 0 0 0 0.5663 5.0867 0.0062 N 0 0 0 0 0 0 1.7723 5.6536 -0.1605 C 0 0 0 0 0 0 2.8417 5.0647 -0.0228 O 0 0 0 0 0 0 1.6870 7.1166 -0.4439 C 0 0 0 0 0 0 0.7381 7.6453 -1.2888 C 0 0 0 0 0 0 0.8647 9.3751 -1.4179 S 0 0 0 0 0 0 2.2353 9.3825 -0.3464 C 0 0 0 0 0 0 2.5673 8.1207 0.0834 C 0 0 0 0 0 0 3.7165 7.8925 1.0350 C 0 0 0 0 0 0 4.6217 9.1331 1.1947 C 0 0 0 0 0 0 3.8190 10.4454 1.2802 C 0 0 0 0 0 0 2.9374 10.6433 0.0354 C 0 0 0 0 0 0 -2.3681 1.9471 1.5867 H 0 0 0 0 0 0 -1.6867 4.2739 1.1065 H 0 0 0 0 0 0 2.0509 2.8200 -0.5238 H 0 0 0 0 0 0 -0.8606 0.0602 1.0330 H 0 0 0 0 0 0 -0.1933 5.7477 0.0077 H 0 0 0 0 0 0 -0.0169 7.1279 -1.8621 H 0 0 0 0 0 0 3.3197 7.6142 2.0116 H 0 0 0 0 0 0 4.3296 7.0516 0.7094 H 0 0 0 0 0 0 5.2690 9.0152 2.0641 H 0 0 0 0 0 0 5.2829 9.1953 0.3292 H 0 0 0 0 0 0 3.1835 10.4068 2.1659 H 0 0 0 0 0 0 4.4828 11.3003 1.4125 H 0 0 0 0 0 0 2.2148 11.4410 0.2105 H 0 0 0 0 0 0 3.5573 10.9660 -0.8017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00443255 > 14.565 > 0.000136609 > 1 > ZINC00443255-845 $$$$ ZINC00443411 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.0080 5.9157 1.8646 C 0 0 0 0 0 0 0.8225 5.6038 0.3656 C 0 0 0 0 0 0 -0.1178 6.6453 -0.3020 C 0 0 0 0 0 0 -1.5667 6.3985 0.0721 C 0 0 0 0 0 0 -2.4964 7.4573 0.1260 C 0 0 0 0 0 0 -3.8341 7.1955 0.4773 C 0 0 0 0 0 0 -4.2386 5.8797 0.7727 C 0 0 0 0 0 0 -3.3072 4.8236 0.7155 C 0 0 0 0 0 0 -1.9615 5.0732 0.3624 C 0 0 0 0 0 0 -0.9410 3.9903 0.2860 C 0 0 0 0 0 0 0.3122 4.2397 0.2311 N 0 0 0 0 0 0 -1.4461 2.2569 0.2124 S 0 0 0 0 0 0 0.0523 1.3290 0.1135 C 0 0 0 0 0 0 0.5919 0.9969 -1.1445 C 0 0 0 0 0 0 1.7828 0.2494 -1.2239 C 0 0 0 0 0 0 2.4325 -0.1673 -0.0448 C 0 0 0 0 0 0 1.8897 0.1615 1.2134 C 0 0 0 0 0 0 0.6987 0.9090 1.2924 C 0 0 0 0 0 0 3.5651 -0.8768 -0.1201 N 0 0 0 0 0 0 2.1950 5.6332 -0.3252 C 0 0 0 0 0 0 1.6633 5.1863 2.3419 H 0 0 0 0 0 0 1.4508 6.9008 2.0126 H 0 0 0 0 0 0 0.0597 5.9022 2.4028 H 0 0 0 0 0 0 0.1760 7.6605 -0.0325 H 0 0 0 0 0 0 -0.0465 6.5768 -1.3884 H 0 0 0 0 0 0 -2.1882 8.4679 -0.1004 H 0 0 0 0 0 0 -4.5498 8.0039 0.5206 H 0 0 0 0 0 0 -5.2650 5.6787 1.0437 H 0 0 0 0 0 0 -3.6366 3.8218 0.9484 H 0 0 0 0 0 0 0.0961 1.3220 -2.0466 H 0 0 0 0 0 0 2.1876 0.0033 -2.1943 H 0 0 0 0 0 0 2.3772 -0.1523 2.1244 H 0 0 0 0 0 0 0.2851 1.1671 2.2555 H 0 0 0 0 0 0 4.1216 -1.0432 0.7057 H 0 0 0 0 0 0 4.0465 -0.9818 -1.0013 H 0 0 0 0 0 0 2.1126 5.3800 -1.3829 H 0 0 0 0 0 0 2.6551 6.6192 -0.2562 H 0 0 0 0 0 0 2.8816 4.9160 0.1266 H 0 0 0 0 0 0 1 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 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 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 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00443411 > 11.1452 > 5.20432e-05 > 1 > ZINC00443411-846 $$$$ ZINC00443515 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.7317 6.0278 2.4047 C 0 0 0 0 0 0 0.9833 6.5389 1.2161 C 0 0 0 0 0 0 0.6117 7.8133 0.8931 C 0 0 0 0 0 0 -0.0758 7.7531 -0.3492 C 0 0 0 0 0 0 -0.1228 6.4504 -0.7632 C 0 0 0 0 0 0 0.5355 5.6989 0.2033 N 0 0 0 0 0 0 0.7183 4.3017 0.1659 C 0 0 0 0 0 0 1.7368 3.7473 -0.6352 C 0 0 0 0 0 0 1.9170 2.3502 -0.6724 C 0 0 0 0 0 0 1.0805 1.5114 0.0895 C 0 0 0 0 0 0 0.0632 2.0666 0.8897 C 0 0 0 0 0 0 -0.1193 3.4633 0.9289 C 0 0 0 0 0 0 1.2545 0.1704 0.0522 F 0 0 0 0 0 0 -0.7312 5.8171 -1.9762 C 0 0 0 0 0 0 -0.6721 8.8764 -1.0923 C 0 0 0 0 0 0 -1.2293 10.0217 -0.6402 C 0 0 0 0 0 0 -1.5156 10.4461 0.7183 C 0 0 0 0 0 0 -1.3461 9.8907 1.7995 O 0 0 0 0 0 0 -2.0754 11.6457 0.5625 N 0 0 0 0 0 0 -2.1902 12.0186 -0.7110 C 0 0 0 0 0 0 -2.6705 13.0663 -1.1245 O 0 0 0 0 0 0 -1.6887 11.0367 -1.4522 N 0 0 0 0 0 0 2.6188 5.4725 2.0994 H 0 0 0 0 0 0 2.0554 6.8502 3.0429 H 0 0 0 0 0 0 1.1051 5.3678 3.0046 H 0 0 0 0 0 0 0.8256 8.6880 1.4900 H 0 0 0 0 0 0 2.3766 4.3954 -1.2161 H 0 0 0 0 0 0 2.6957 1.9179 -1.2830 H 0 0 0 0 0 0 -0.5747 1.4181 1.4716 H 0 0 0 0 0 0 -0.8983 3.8951 1.5404 H 0 0 0 0 0 0 -1.3285 4.9463 -1.7052 H 0 0 0 0 0 0 -1.3873 6.5111 -2.5006 H 0 0 0 0 0 0 0.0425 5.4943 -2.6727 H 0 0 0 0 0 0 -0.5750 8.7801 -2.1627 H 0 0 0 0 0 0 -2.3932 12.2080 1.3323 H 0 0 0 0 0 0 -1.6340 11.0296 -2.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC00443515 > -13.1801 > 6.53046e-05 > 1 > ZINC00443515-847 $$$$ ZINC00445513 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.0977 1.5750 -1.2155 C 0 0 0 0 0 0 7.1913 1.1925 -0.0408 C 0 0 0 0 0 0 5.8759 1.9467 -0.0709 C 0 0 0 0 0 0 4.7714 1.4159 -0.7673 C 0 0 0 0 0 0 3.5523 2.1198 -0.7996 C 0 0 0 0 0 0 3.4224 3.3573 -0.1279 C 0 0 0 0 0 0 4.5371 3.8937 0.5500 C 0 0 0 0 0 0 5.7570 3.1902 0.5826 C 0 0 0 0 0 0 2.1534 4.1092 -0.1358 C 0 0 0 0 0 0 0.9926 3.6285 0.1558 N 0 0 0 0 0 0 0.8919 2.3523 0.6107 N 0 0 0 0 0 0 -0.2618 1.7239 0.8830 C 0 0 0 0 0 0 -1.3692 2.2238 0.6874 O 0 0 0 0 0 0 -0.1319 0.3354 1.3820 C 0 0 0 0 0 0 -1.1246 -0.6001 1.3683 C 0 0 0 0 0 0 -0.4949 -1.7471 1.9356 C 0 0 0 0 0 0 0.7717 -1.5235 2.2726 N 0 0 0 0 0 0 0.9910 -0.2364 1.9352 N 0 0 0 0 0 0 1.8697 0.2223 2.1278 H 0 0 0 0 0 0 -1.0843 -3.1020 2.1809 C 0 0 0 0 0 0 9.0377 1.0240 -1.1783 H 0 0 0 0 0 0 7.6194 1.3535 -2.1701 H 0 0 0 0 0 0 8.3344 2.6392 -1.1998 H 0 0 0 0 0 0 7.7011 1.3924 0.9027 H 0 0 0 0 0 0 6.9932 0.1198 -0.0581 H 0 0 0 0 0 0 4.8594 0.4724 -1.2876 H 0 0 0 0 0 0 2.7200 1.7109 -1.3562 H 0 0 0 0 0 0 4.4596 4.8448 1.0579 H 0 0 0 0 0 0 6.6026 3.6104 1.1086 H 0 0 0 0 0 0 2.2102 5.1659 -0.3999 H 0 0 0 0 0 0 1.7645 1.8619 0.7163 H 0 0 0 0 0 0 -2.1350 -0.4744 1.0065 H 0 0 0 0 0 0 -0.5335 -3.8707 1.6391 H 0 0 0 0 0 0 -1.0541 -3.3536 3.2409 H 0 0 0 0 0 0 -2.1239 -3.1449 1.8572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00445513 > 20.8882 > 0.000110567 > 1 > ZINC00445513-848 $$$$ ZINC00445541 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.9918 -4.1655 -1.1219 C 0 0 0 0 0 0 0.7267 -3.4571 -1.0019 N 0 0 0 0 0 0 0.3553 -2.7778 0.0883 C 0 0 0 0 0 0 1.0518 -2.7021 1.0974 O 0 0 0 0 0 0 -0.9283 -2.1018 -0.0825 C 0 0 0 0 0 0 -2.1021 -2.7825 -0.1882 C 0 0 0 0 0 0 -3.4588 -2.0910 -0.3346 C 0 0 0 0 0 0 -4.1899 -2.5726 -1.5993 C 0 0 0 0 0 0 -4.3364 -4.1020 -1.6218 C 0 0 0 0 0 0 -2.9750 -4.7937 -1.4517 C 0 0 0 0 0 0 -2.2550 -4.3063 -0.1841 C 0 0 0 0 0 0 -0.9292 -0.7067 0.0185 N 0 0 0 0 0 0 -0.1343 0.1356 -0.6608 C 0 0 0 0 0 0 0.6792 -0.2155 -1.5149 O 0 0 0 0 0 0 -0.2824 1.5827 -0.2887 C 0 0 0 0 0 0 -1.5468 2.1309 0.0353 C 0 0 0 0 0 0 -1.6663 3.4949 0.3686 C 0 0 0 0 0 0 -0.5275 4.3227 0.3720 C 0 0 0 0 0 0 0.7305 3.7888 0.0342 C 0 0 0 0 0 0 0.8504 2.4256 -0.2999 C 0 0 0 0 0 0 2.0639 -4.6544 -2.0931 H 0 0 0 0 0 0 2.8282 -3.4713 -1.0241 H 0 0 0 0 0 0 2.0852 -4.9253 -0.3445 H 0 0 0 0 0 0 0.1262 -3.3984 -1.8097 H 0 0 0 0 0 0 -4.0575 -2.3248 0.5468 H 0 0 0 0 0 0 -3.3801 -1.0054 -0.3669 H 0 0 0 0 0 0 -3.6394 -2.2458 -2.4829 H 0 0 0 0 0 0 -5.1737 -2.1058 -1.6611 H 0 0 0 0 0 0 -4.8025 -4.4191 -2.5556 H 0 0 0 0 0 0 -5.0080 -4.4163 -0.8214 H 0 0 0 0 0 0 -2.3514 -4.5976 -2.3250 H 0 0 0 0 0 0 -3.1123 -5.8749 -1.4083 H 0 0 0 0 0 0 -1.3117 -4.8383 -0.0719 H 0 0 0 0 0 0 -2.8432 -4.5795 0.6931 H 0 0 0 0 0 0 -1.5756 -0.3033 0.6735 H 0 0 0 0 0 0 -2.4366 1.5189 0.0179 H 0 0 0 0 0 0 -2.6331 3.9097 0.6156 H 0 0 0 0 0 0 -0.6193 5.3690 0.6257 H 0 0 0 0 0 0 1.6045 4.4243 0.0277 H 0 0 0 0 0 0 1.8180 2.0208 -0.5645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 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 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00445541 > -1.67479 > 0.000172329 > 1 > ZINC00445541-849 $$$$ ZINC00447748 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.1663 7.0464 2.0079 C 0 0 0 0 0 0 -4.1650 5.7472 1.2286 C 0 0 0 0 0 0 -5.3309 5.3144 0.5694 C 0 0 0 0 0 0 -5.3287 4.1053 -0.1503 C 0 0 0 0 0 0 -4.1570 3.3115 -0.2199 C 0 0 0 0 0 0 -2.9874 3.7482 0.4421 C 0 0 0 0 0 0 -2.9957 4.9641 1.1674 C 0 0 0 0 0 0 -1.8605 2.8933 0.3231 N 0 0 0 0 0 0 -0.6110 3.0156 0.7955 C 0 0 0 0 0 0 -0.1782 3.9806 1.4220 O 0 0 0 0 0 0 0.2850 1.8534 0.4541 C 0 0 0 0 0 0 -0.1958 0.5462 0.6998 C 0 0 0 0 0 0 0.6014 -0.5779 0.4334 C 0 0 0 0 0 0 1.9030 -0.4032 -0.0618 C 0 0 0 0 0 0 2.4229 0.8873 -0.3004 C 0 0 0 0 0 0 1.6030 2.0316 -0.0671 C 0 0 0 0 0 0 2.1286 3.4306 -0.4013 C 0 0 0 0 0 0 3.8142 0.9881 -0.7853 N 0 3 0 0 0 0 4.1580 0.2211 -1.6792 O 0 0 0 0 0 0 4.5649 1.7976 -0.2505 O 0 5 0 0 0 0 -4.0782 2.1129 -0.9029 O 0 0 0 0 0 0 -5.2316 1.6593 -1.5968 C 0 0 0 0 0 0 -4.3811 6.8542 3.0594 H 0 0 0 0 0 0 -3.1954 7.5387 1.9411 H 0 0 0 0 0 0 -4.9187 7.7353 1.6231 H 0 0 0 0 0 0 -6.2333 5.9071 0.6138 H 0 0 0 0 0 0 -6.2432 3.8094 -0.6399 H 0 0 0 0 0 0 -2.1179 5.3167 1.6866 H 0 0 0 0 0 0 -2.0400 2.0608 -0.2171 H 0 0 0 0 0 0 -1.1837 0.3969 1.1139 H 0 0 0 0 0 0 0.2230 -1.5719 0.6255 H 0 0 0 0 0 0 2.5231 -1.2681 -0.2501 H 0 0 0 0 0 0 2.6036 3.8724 0.4756 H 0 0 0 0 0 0 2.8550 3.4161 -1.2131 H 0 0 0 0 0 0 1.3375 4.1023 -0.7334 H 0 0 0 0 0 0 -5.5377 2.3676 -2.3680 H 0 0 0 0 0 0 -5.0064 0.7137 -2.0900 H 0 0 0 0 0 0 -6.0645 1.4841 -0.9145 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 21 1 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 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 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 CHG 2 18 1 20 -1 M END > ZINC00447748 > 26.4777 > 9.12129e-05 > 1 > ZINC00447748-850 $$$$ ZINC00448984 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.9139 -0.2786 0.1222 C 0 0 0 0 0 0 4.8774 1.0785 -0.2462 C 0 0 0 0 0 0 3.6470 1.7639 -0.2854 C 0 0 0 0 0 0 2.4337 1.1124 0.0400 C 0 0 0 0 0 0 2.4923 -0.2520 0.4100 C 0 0 0 0 0 0 3.7193 -0.9441 0.4521 C 0 0 0 0 0 0 1.1419 1.8335 -0.0154 C 0 0 0 0 0 0 -0.0750 1.1899 -0.2967 C 0 0 0 0 0 0 -1.2284 1.9851 -0.3048 C 0 0 0 0 0 0 -1.1629 3.3030 -0.0501 N 0 0 0 0 0 0 0.0314 3.7959 0.1994 C 0 0 0 0 0 0 1.1818 3.1592 0.2208 N 0 0 0 0 0 0 0.0887 5.1285 0.4508 N 0 0 0 0 0 0 -2.4469 1.4546 -0.5761 N 0 0 0 0 0 0 -2.6463 0.4298 -1.6051 C 0 0 0 0 0 0 -3.6553 -0.6413 -1.1589 C 0 0 0 0 0 0 -4.9864 0.0015 -0.7498 C 0 0 0 0 0 0 -4.7358 1.0640 0.3275 C 0 0 0 0 0 0 -3.6900 2.0955 -0.1331 C 0 0 0 0 0 0 5.8565 -0.8063 0.1552 H 0 0 0 0 0 0 5.7917 1.5965 -0.4974 H 0 0 0 0 0 0 3.6288 2.8067 -0.5686 H 0 0 0 0 0 0 1.5872 -0.7754 0.6791 H 0 0 0 0 0 0 3.7434 -1.9849 0.7415 H 0 0 0 0 0 0 -0.1164 0.1301 -0.4821 H 0 0 0 0 0 0 0.9969 5.5559 0.3962 H 0 0 0 0 0 0 -0.7204 5.6668 0.1928 H 0 0 0 0 0 0 -3.0127 0.9254 -2.5050 H 0 0 0 0 0 0 -1.7101 -0.0459 -1.8936 H 0 0 0 0 0 0 -3.2437 -1.2050 -0.3205 H 0 0 0 0 0 0 -3.8184 -1.3583 -1.9643 H 0 0 0 0 0 0 -5.6775 -0.7570 -0.3811 H 0 0 0 0 0 0 -5.4570 0.4622 -1.6192 H 0 0 0 0 0 0 -4.3879 0.5822 1.2423 H 0 0 0 0 0 0 -5.6683 1.5690 0.5818 H 0 0 0 0 0 0 -3.4947 2.7855 0.6894 H 0 0 0 0 0 0 -4.0830 2.6974 -0.9531 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 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 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00448984 > -131.592 > 8.21857e-05 > 1 > ZINC00448984-851 $$$$ ZINC00451771 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.5671 1.9648 -0.0804 C 0 0 0 0 0 0 -0.5384 1.3383 -0.8091 C 0 0 0 0 0 0 0.7689 1.8627 -0.8022 C 0 0 0 0 0 0 1.0511 3.0352 -0.0540 C 0 0 0 0 0 0 0.0087 3.6551 0.6749 C 0 0 0 0 0 0 -1.3052 3.1325 0.6703 C 0 0 0 0 0 0 -2.3821 3.7943 1.4364 N 0 3 0 0 0 0 -2.1131 4.8358 2.0264 O 0 0 0 0 0 0 -3.4939 3.2765 1.4384 O 0 5 0 0 0 0 2.4330 3.6173 0.0180 C 0 0 0 0 0 0 3.4102 2.9268 0.2937 O 0 0 0 0 0 0 2.5023 4.9347 -0.2239 N 0 0 0 0 0 0 3.7240 5.7351 -0.2114 C 0 0 0 0 0 0 3.9520 6.2648 1.2237 C 0 0 0 0 0 0 5.2591 7.0336 1.4983 C 0 0 0 0 0 0 6.5346 6.4118 0.8946 C 0 0 0 0 0 0 7.0445 7.1079 -0.3833 C 0 0 0 0 0 0 6.1787 6.9593 -1.6506 C 0 0 0 0 0 0 4.8252 7.6961 -1.5926 C 0 0 0 0 0 0 3.5945 6.8109 -1.3128 C 0 0 0 0 0 0 1.9650 1.0572 -1.7576 Cl 0 0 0 0 0 0 -2.5627 1.5447 -0.0998 H 0 0 0 0 0 0 -0.7518 0.4479 -1.3830 H 0 0 0 0 0 0 0.2236 4.5355 1.2645 H 0 0 0 0 0 0 1.6437 5.4050 -0.4592 H 0 0 0 0 0 0 4.5452 5.0699 -0.4792 H 0 0 0 0 0 0 3.1091 6.8863 1.5281 H 0 0 0 0 0 0 3.9415 5.4080 1.8998 H 0 0 0 0 0 0 5.3816 7.0719 2.5816 H 0 0 0 0 0 0 5.1645 8.0782 1.2077 H 0 0 0 0 0 0 6.4222 5.3380 0.7411 H 0 0 0 0 0 0 7.3267 6.5016 1.6395 H 0 0 0 0 0 0 8.0316 6.7015 -0.6085 H 0 0 0 0 0 0 7.2118 8.1663 -0.1787 H 0 0 0 0 0 0 6.0537 5.9105 -1.9210 H 0 0 0 0 0 0 6.7508 7.3897 -2.4739 H 0 0 0 0 0 0 4.6587 8.1743 -2.5589 H 0 0 0 0 0 0 4.8712 8.5288 -0.8929 H 0 0 0 0 0 0 3.3505 6.3011 -2.2466 H 0 0 0 0 0 0 2.7428 7.4585 -1.1006 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 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00451771 > 25.5345 > 8.92108e-05 > 1 > ZINC00451771-852 $$$$ ZINC00452022 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.9139 -0.3164 0.4346 C 0 0 0 0 0 0 -6.3766 -1.5355 -0.0109 C 0 0 0 0 0 0 -4.9915 -1.6213 -0.2284 C 0 0 0 0 0 0 -4.1491 -0.5876 -0.0300 N 0 0 0 0 0 0 -4.6707 0.5868 0.3998 C 0 0 0 0 0 0 -6.0431 0.7663 0.6440 C 0 0 0 0 0 0 -3.6984 1.7345 0.6149 C 0 0 0 0 0 0 -2.3360 1.3279 0.3022 N 0 0 0 0 0 0 -1.2397 2.1125 0.3883 C 0 0 0 0 0 0 -1.2478 3.7109 0.8751 S 0 0 0 0 0 0 -0.1546 1.3888 0.0156 N 0 0 0 0 0 0 1.2270 1.8713 -0.0250 C 0 0 0 0 0 0 1.5477 2.4813 -1.4052 C 0 0 0 0 0 0 3.0168 2.9237 -1.4946 C 0 0 0 0 0 0 3.9714 1.7630 -1.1734 C 0 0 0 0 0 0 3.6548 1.1525 0.2010 C 0 0 0 0 0 0 2.1862 0.7071 0.2884 C 0 0 0 0 0 0 -7.9744 -0.2135 0.6125 H 0 0 0 0 0 0 -7.0123 -2.3911 -0.1836 H 0 0 0 0 0 0 -4.5471 -2.5442 -0.5709 H 0 0 0 0 0 0 -6.4237 1.7179 0.9864 H 0 0 0 0 0 0 -3.7588 2.0639 1.6531 H 0 0 0 0 0 0 -3.9905 2.5733 -0.0184 H 0 0 0 0 0 0 -2.2828 0.3634 0.0007 H 0 0 0 0 0 0 -0.2980 0.4303 -0.2583 H 0 0 0 0 0 0 1.3787 2.6331 0.7415 H 0 0 0 0 0 0 1.3386 1.7563 -2.1928 H 0 0 0 0 0 0 0.8997 3.3382 -1.5958 H 0 0 0 0 0 0 3.1910 3.7452 -0.7980 H 0 0 0 0 0 0 3.2271 3.3157 -2.4903 H 0 0 0 0 0 0 5.0041 2.1134 -1.1965 H 0 0 0 0 0 0 3.8895 0.9958 -1.9447 H 0 0 0 0 0 0 3.8606 1.8854 0.9826 H 0 0 0 0 0 0 4.3136 0.3048 0.3928 H 0 0 0 0 0 0 1.9841 0.3160 1.2866 H 0 0 0 0 0 0 2.0192 -0.1156 -0.4083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 M END > ZINC00452022 > -55.7763 > 0.000127134 > 1 > ZINC00452022-853 $$$$ ZINC00452350 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 4.2693 3.8959 1.4560 C 0 0 0 0 0 0 3.6082 2.6720 0.8147 C 0 0 0 0 0 0 2.1930 2.6394 0.6275 C 0 0 0 0 0 0 1.5883 1.4886 0.0715 C 0 0 0 0 0 0 2.3602 0.3784 -0.3055 C 0 0 0 0 0 0 3.7533 0.4145 -0.1381 C 0 0 0 0 0 0 4.3891 1.5503 0.4057 C 0 0 0 0 0 0 5.8578 1.5177 0.5180 N 0 3 0 0 0 0 6.3562 0.5925 1.1499 O 0 0 0 0 0 0 6.5013 2.3808 -0.0702 O 0 5 0 0 0 0 1.3012 3.7857 1.0248 C 0 0 0 0 0 0 1.3924 4.3344 2.1202 O 0 0 0 0 0 0 0.4287 4.1611 0.0821 N 0 0 0 0 0 0 -0.5283 5.2601 0.1885 C 0 0 0 0 0 0 -0.7337 5.9570 -1.1971 C 0 0 0 0 0 0 -0.9564 7.4744 -1.0498 C 0 0 0 0 0 0 0.4157 5.7289 -2.2036 C 0 0 0 0 0 0 -1.8271 4.7241 0.8634 C 0 0 0 0 0 0 -2.8810 5.8061 1.1398 C 0 0 0 0 0 0 -2.4613 3.5208 0.1355 C 0 0 0 0 0 0 4.0335 4.7978 0.8904 H 0 0 0 0 0 0 3.9043 4.0289 2.4749 H 0 0 0 0 0 0 5.3524 3.8380 1.5316 H 0 0 0 0 0 0 0.5148 1.4432 -0.0489 H 0 0 0 0 0 0 1.8859 -0.4999 -0.7198 H 0 0 0 0 0 0 4.3514 -0.4361 -0.4326 H 0 0 0 0 0 0 0.4651 3.6671 -0.7937 H 0 0 0 0 0 0 -0.0869 6.0014 0.8594 H 0 0 0 0 0 0 -1.6297 5.5465 -1.6622 H 0 0 0 0 0 0 -0.0764 7.9616 -0.6282 H 0 0 0 0 0 0 -1.1549 7.9384 -2.0164 H 0 0 0 0 0 0 -1.7990 7.7166 -0.4063 H 0 0 0 0 0 0 0.5074 4.6813 -2.4908 H 0 0 0 0 0 0 0.2472 6.2876 -3.1249 H 0 0 0 0 0 0 1.3732 6.0547 -1.7947 H 0 0 0 0 0 0 -1.5266 4.3586 1.8477 H 0 0 0 0 0 0 -3.3419 6.1655 0.2199 H 0 0 0 0 0 0 -3.6812 5.4168 1.7701 H 0 0 0 0 0 0 -2.4447 6.6577 1.6628 H 0 0 0 0 0 0 -1.7653 2.6880 0.0402 H 0 0 0 0 0 0 -3.3234 3.1471 0.6887 H 0 0 0 0 0 0 -2.8081 3.7829 -0.8634 H 0 0 0 0 0 0 1 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 11 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 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 15 1 0 0 0 14 18 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00452350 > 20.7356 > 6.4064e-05 > 1 > ZINC00452350-854 $$$$ ZINC00452606 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.1492 2.0443 2.4558 C 0 0 0 0 0 0 1.6665 1.7167 2.2165 C 0 0 0 0 0 0 0.9049 1.8571 3.5517 C 0 0 0 0 0 0 1.0019 2.5620 1.0857 C 0 0 0 0 0 0 1.6323 2.4788 -0.3369 C 0 0 0 0 0 0 2.8776 3.3609 -0.5366 C 0 0 0 0 0 0 1.8618 1.0392 -0.8296 C 0 0 0 0 0 0 -0.3992 2.1610 0.9824 N 0 0 0 0 0 0 -1.4328 2.9857 0.7736 C 0 0 0 0 0 0 -1.3135 4.1942 0.5921 O 0 0 0 0 0 0 -2.7780 2.3247 0.6925 C 0 0 0 0 0 0 -3.0966 1.2080 1.4970 C 0 0 0 0 0 0 -4.3719 0.6174 1.4119 C 0 0 0 0 0 0 -5.3486 1.1378 0.5390 C 0 0 0 0 0 0 -5.0510 2.2760 -0.2531 C 0 0 0 0 0 0 -3.7639 2.8531 -0.1683 C 0 0 0 0 0 0 -6.0380 2.8725 -1.1684 N 0 3 0 0 0 0 -5.6496 3.1808 -2.2907 O 0 0 0 0 0 0 -7.1742 3.0756 -0.7553 O 0 5 0 0 0 0 -6.8724 0.3241 0.4572 Cl 0 0 0 0 0 0 3.3144 3.1186 2.5442 H 0 0 0 0 0 0 3.5172 1.5784 3.3703 H 0 0 0 0 0 0 3.7762 1.6609 1.6532 H 0 0 0 0 0 0 1.6160 0.6631 1.9387 H 0 0 0 0 0 0 -0.1233 1.5029 3.4842 H 0 0 0 0 0 0 1.3815 1.2777 4.3430 H 0 0 0 0 0 0 0.8742 2.8972 3.8789 H 0 0 0 0 0 0 1.0318 3.6076 1.4023 H 0 0 0 0 0 0 0.8989 2.9154 -1.0182 H 0 0 0 0 0 0 3.7674 2.9690 -0.0512 H 0 0 0 0 0 0 3.1151 3.4508 -1.5971 H 0 0 0 0 0 0 2.7083 4.3708 -0.1614 H 0 0 0 0 0 0 0.9509 0.4441 -0.7652 H 0 0 0 0 0 0 2.1792 1.0321 -1.8727 H 0 0 0 0 0 0 2.6349 0.5333 -0.2515 H 0 0 0 0 0 0 -0.6013 1.1787 1.0607 H 0 0 0 0 0 0 -2.3737 0.8012 2.1897 H 0 0 0 0 0 0 -4.6077 -0.2437 2.0207 H 0 0 0 0 0 0 -3.5351 3.7210 -0.7723 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 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 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 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 > ZINC00452606 > 6.48215 > 7.89212e-05 > 1 > ZINC00452606-855 $$$$ ZINC00452607 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.1548 0.9571 -1.1858 C 0 0 0 0 0 0 1.2603 1.8139 -1.0064 C 0 0 0 0 0 0 2.5025 1.2837 -0.6032 C 0 0 0 0 0 0 2.6325 -0.1019 -0.3845 C 0 0 0 0 0 0 1.5287 -0.9611 -0.5570 C 0 0 0 0 0 0 0.2873 -0.4286 -0.9607 C 0 0 0 0 0 0 4.2197 -0.7732 0.1102 S 0 0 0 0 0 0 4.9604 0.2530 0.8586 O 0 0 0 0 0 0 4.0033 -2.1138 0.6735 O 0 0 0 0 0 0 5.0203 -1.0051 -1.3932 N 0 0 2 0 0 0 5.1632 0.0773 -2.2632 N 0 0 0 0 0 0 5.0645 -0.2174 -3.5168 C 0 0 0 0 0 0 4.8406 -1.6236 -4.0597 C 0 0 0 0 0 0 3.3781 -2.1176 -3.9333 C 0 0 0 0 0 0 2.3236 -1.4005 -4.8043 C 0 0 0 0 0 0 2.0378 0.0585 -4.3942 C 0 0 0 0 0 0 2.6985 1.1333 -5.2804 C 0 0 0 0 0 0 4.1811 0.9189 -5.6510 C 0 0 0 0 0 0 5.1968 0.9322 -4.4875 C 0 0 0 0 0 0 -0.7978 1.3649 -1.4936 H 0 0 0 0 0 0 1.1576 2.8759 -1.1777 H 0 0 0 0 0 0 3.3624 1.9244 -0.4665 H 0 0 0 0 0 0 1.6399 -2.0205 -0.3767 H 0 0 0 0 0 0 -0.5632 -1.0818 -1.0939 H 0 0 0 0 0 0 4.6238 -1.8119 -1.8686 H 0 0 0 0 0 0 5.1660 -1.6818 -5.0978 H 0 0 0 0 0 0 5.4999 -2.3246 -3.5459 H 0 0 0 0 0 0 3.0519 -2.0966 -2.8938 H 0 0 0 0 0 0 3.3661 -3.1726 -4.2104 H 0 0 0 0 0 0 1.3919 -1.9587 -4.7004 H 0 0 0 0 0 0 2.5747 -1.4718 -5.8629 H 0 0 0 0 0 0 2.3062 0.2164 -3.3505 H 0 0 0 0 0 0 0.9601 0.2256 -4.4250 H 0 0 0 0 0 0 2.5821 2.1060 -4.8003 H 0 0 0 0 0 0 2.1317 1.1990 -6.2102 H 0 0 0 0 0 0 4.4612 1.7279 -6.3268 H 0 0 0 0 0 0 4.2936 0.0195 -6.2544 H 0 0 0 0 0 0 5.1295 1.8850 -3.9593 H 0 0 0 0 0 0 6.2012 0.9028 -4.9107 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 12 2 0 0 0 12 19 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 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00452607 > 26.0548 > 0.000150956 > 1 > 10_S_7_11_25 > 10_S_7_11_25 > ZINC00452607-856 $$$$ ZINC00452658 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.6010 3.6614 -0.2355 C 0 0 0 0 0 0 8.8654 2.4552 -0.1015 O 0 0 0 0 0 0 7.4874 2.5191 -0.0944 C 0 0 0 0 0 0 6.7586 3.7297 -0.1975 C 0 0 0 0 0 0 5.3516 3.7224 -0.1823 C 0 0 0 0 0 0 4.6464 2.5066 -0.0655 C 0 0 0 0 0 0 5.3712 1.3007 0.0360 C 0 0 0 0 0 0 6.7882 1.2956 0.0219 C 0 0 0 0 0 0 7.5474 0.1475 0.1186 O 0 0 0 0 0 0 6.8783 -1.1024 0.1933 C 0 0 0 0 0 0 3.1835 2.4890 -0.0355 C 0 0 0 0 0 0 2.4326 3.5739 0.2409 N 0 0 0 0 0 0 2.8155 4.4752 0.4674 H 0 0 0 0 0 0 1.1043 3.1988 0.1844 C 0 0 0 0 0 0 -0.1147 3.8699 0.3742 C 0 0 0 0 0 0 -1.3157 3.1430 0.2317 C 0 0 0 0 0 0 -1.2976 1.7626 -0.0958 C 0 0 0 0 0 0 -0.0526 1.1130 -0.2801 C 0 0 0 0 0 0 1.1583 1.8162 -0.1437 C 0 0 0 0 0 0 2.4657 1.3879 -0.2747 N 0 0 0 0 0 0 -2.5596 1.0069 -0.2434 N 0 3 0 0 0 0 -2.4880 -0.1850 -0.5253 O 0 0 0 0 0 0 -3.6160 1.6077 -0.0768 O 0 5 0 0 0 0 9.3768 4.1629 -1.1779 H 0 0 0 0 0 0 9.4059 4.3419 0.5943 H 0 0 0 0 0 0 10.6668 3.4333 -0.2300 H 0 0 0 0 0 0 7.2588 4.6807 -0.2921 H 0 0 0 0 0 0 4.8228 4.6583 -0.2738 H 0 0 0 0 0 0 4.8117 0.3825 0.1266 H 0 0 0 0 0 0 7.6169 -1.9023 0.2421 H 0 0 0 0 0 0 6.2598 -1.1707 1.0892 H 0 0 0 0 0 0 6.2606 -1.2783 -0.6885 H 0 0 0 0 0 0 -0.1389 4.9200 0.6239 H 0 0 0 0 0 0 -2.2654 3.6425 0.3737 H 0 0 0 0 0 0 -0.0214 0.0635 -0.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00452658 > -0.0600145 > 0.000148005 > 1 > ZINC00452658-857 $$$$ ZINC00452658 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.6128 3.6502 -0.4576 C 0 0 0 0 0 0 8.8830 2.4575 -0.2093 O 0 0 0 0 0 0 7.5068 2.5171 -0.1677 C 0 0 0 0 0 0 6.7667 3.7098 -0.3493 C 0 0 0 0 0 0 5.3612 3.6936 -0.2934 C 0 0 0 0 0 0 4.6637 2.4904 -0.0603 C 0 0 0 0 0 0 5.4042 1.3027 0.1220 C 0 0 0 0 0 0 6.8202 1.3060 0.0731 C 0 0 0 0 0 0 7.5925 0.1772 0.2463 O 0 0 0 0 0 0 6.9618 -1.0492 0.5816 C 0 0 0 0 0 0 3.1946 2.4735 -0.0090 C 0 0 0 0 0 0 2.4155 3.4429 0.5392 N 0 0 0 0 0 0 2.7825 4.2738 0.9878 H 0 0 0 0 0 0 1.0783 3.0754 0.3973 C 0 0 0 0 0 0 -0.0973 3.7091 0.7857 C 0 0 0 0 0 0 -1.3061 3.0431 0.4762 C 0 0 0 0 0 0 -1.3328 1.7944 -0.1946 C 0 0 0 0 0 0 -0.1183 1.1703 -0.5785 C 0 0 0 0 0 0 1.0669 1.8291 -0.2704 C 0 0 0 0 0 0 -2.6239 1.1386 -0.4958 N 0 3 0 0 0 0 -2.5899 0.0587 -1.0750 O 0 0 0 0 0 0 -3.6522 1.7079 -0.1514 O 0 5 0 0 0 0 9.3644 4.0755 -1.4308 H 0 0 0 0 0 0 9.4380 4.3948 0.3200 H 0 0 0 0 0 0 10.6790 3.4235 -0.4611 H 0 0 0 0 0 0 7.2604 4.6516 -0.5372 H 0 0 0 0 0 0 4.8274 4.6197 -0.4503 H 0 0 0 0 0 0 4.8719 0.3846 0.3136 H 0 0 0 0 0 0 7.7241 -1.8160 0.7216 H 0 0 0 0 0 0 6.4017 -0.9693 1.5142 H 0 0 0 0 0 0 6.2987 -1.3878 -0.2152 H 0 0 0 0 0 0 -0.1133 4.6622 1.2987 H 0 0 0 0 0 0 -2.2477 3.4999 0.7597 H 0 0 0 0 0 0 -0.1469 0.2170 -1.0901 H 0 0 0 0 0 0 2.3998 1.4884 -0.5050 N 0 3 0 0 0 0 2.7526 0.6668 -0.9820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 35 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 35 36 1 0 0 0 M CHG 3 20 1 22 -1 35 1 M END > ZINC00452658 > 37.908 > 9.87404e-05 > 1 > ZINC00452658-858 $$$$ ZINC00452658 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.5904 3.6747 -0.2865 C 0 0 0 0 0 0 8.8638 2.4610 -0.1697 O 0 0 0 0 0 0 7.4865 2.5203 -0.1197 C 0 0 0 0 0 0 6.7512 3.7288 -0.1929 C 0 0 0 0 0 0 5.3459 3.7140 -0.1369 C 0 0 0 0 0 0 4.6490 2.4963 -0.0083 C 0 0 0 0 0 0 5.3788 1.2907 0.0671 C 0 0 0 0 0 0 6.7954 1.2937 0.0146 C 0 0 0 0 0 0 7.5635 0.1495 0.0858 O 0 0 0 0 0 0 6.9169 -1.0943 0.3060 C 0 0 0 0 0 0 3.1875 2.4880 0.0299 C 0 0 0 0 0 0 2.4668 3.5526 0.3920 N 0 0 0 0 0 0 2.8273 0.5464 -0.6287 H 0 0 0 0 0 0 1.1624 3.1130 0.2852 C 0 0 0 0 0 0 -0.0544 3.7778 0.5343 C 0 0 0 0 0 0 -1.2849 3.1069 0.3468 C 0 0 0 0 0 0 -1.3259 1.7592 -0.0938 C 0 0 0 0 0 0 -0.1066 1.0854 -0.3462 C 0 0 0 0 0 0 1.1101 1.7616 -0.1551 C 0 0 0 0 0 0 2.4411 1.4160 -0.3034 N 0 0 0 0 0 0 -2.6184 1.0656 -0.2877 N 0 3 0 0 0 0 -2.5924 -0.1007 -0.6687 O 0 0 0 0 0 0 -3.6501 1.6878 -0.0588 O 0 5 0 0 0 0 9.3465 4.1981 -1.2119 H 0 0 0 0 0 0 9.4060 4.3335 0.5631 H 0 0 0 0 0 0 10.6574 3.4533 -0.3054 H 0 0 0 0 0 0 7.2411 4.6847 -0.2927 H 0 0 0 0 0 0 4.7970 4.6435 -0.1945 H 0 0 0 0 0 0 4.8357 0.3674 0.1788 H 0 0 0 0 0 0 7.6683 -1.8808 0.3750 H 0 0 0 0 0 0 6.3555 -1.0927 1.2413 H 0 0 0 0 0 0 6.2501 -1.3482 -0.5189 H 0 0 0 0 0 0 -0.0298 4.8035 0.8691 H 0 0 0 0 0 0 -2.2109 3.6308 0.5424 H 0 0 0 0 0 0 -0.1227 0.0597 -0.6824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00452658 > 8.82586 > 0.000105695 > 1 > ZINC00452658-859 $$$$ ZINC00454156 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0446 5.4064 -0.2303 C 0 0 0 0 0 0 -0.0720 3.8817 -0.0911 C 0 0 0 0 0 0 -1.3067 3.1897 0.1005 C 0 0 0 0 0 0 -1.2991 1.7873 0.2801 C 0 0 0 0 0 0 -0.0947 1.0664 0.2799 C 0 0 0 0 0 0 1.1180 1.7429 0.0754 C 0 0 0 0 0 0 1.1461 3.1395 -0.1277 C 0 0 0 0 0 0 2.4580 3.7711 -0.3747 N 0 3 0 0 0 0 3.3931 3.4300 0.3427 O 0 0 0 0 0 0 2.5601 4.5691 -1.3007 O 0 5 0 0 0 0 -2.6370 3.8943 0.0774 C 0 0 0 0 0 0 -2.9138 4.7279 -0.7818 O 0 0 0 0 0 0 -3.4674 3.5579 1.0712 N 0 0 0 0 0 0 -4.8103 4.0957 1.2537 C 0 0 2 0 0 0 -4.8153 5.1561 0.9898 H 0 0 0 0 0 0 -5.3223 3.8915 2.6971 C 0 0 0 0 0 0 -6.6052 3.0637 2.4926 C 0 0 1 0 0 0 -6.9447 2.5514 3.3938 H 0 0 0 0 0 0 -7.6858 3.9464 1.8386 C 0 0 0 0 0 0 -7.1668 4.1088 0.3961 C 0 0 0 0 0 0 -5.8497 3.3124 0.4205 C 0 0 2 0 0 0 -5.5035 3.0295 -0.5750 H 0 0 0 0 0 0 -6.2091 2.1496 1.3407 C 0 0 0 0 0 0 -0.1685 5.6898 -1.2762 H 0 0 0 0 0 0 -0.8318 5.8895 0.3478 H 0 0 0 0 0 0 0.8874 5.8380 0.1331 H 0 0 0 0 0 0 -2.2288 1.2489 0.4027 H 0 0 0 0 0 0 -0.1011 -0.0056 0.4174 H 0 0 0 0 0 0 2.0439 1.1856 0.0574 H 0 0 0 0 0 0 -3.1317 2.8853 1.7405 H 0 0 0 0 0 0 -4.6074 3.3425 3.3114 H 0 0 0 0 0 0 -5.5231 4.8393 3.1988 H 0 0 0 0 0 0 -7.8060 4.9030 2.3492 H 0 0 0 0 0 0 -8.6545 3.4442 1.8426 H 0 0 0 0 0 0 -7.0165 5.1531 0.1186 H 0 0 0 0 0 0 -7.8692 3.6745 -0.3166 H 0 0 0 0 0 0 -7.0342 1.5409 0.9661 H 0 0 0 0 0 0 -5.3638 1.4993 1.5715 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 4 2 0 0 0 3 11 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 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 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 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 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00454156 > 14_R_13_21_16_15 > 17_S_16_23_19_18 > 21_R_14_23_20_22 > 59.6918 > 9.60661e-05 > 1 > 14_R_13_21_16_15 > 17_S_16_23_19_18 > 21_R_14_23_20_22 > 14_R_13_21_16_15 > 17_S_16_23_19_18 > 21_R_14_23_20_22 > ZINC00454156-860 $$$$ ZINC00456090 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.0944 -1.0769 0.0874 C 0 0 0 0 0 0 4.8255 -0.2819 -0.1438 C 0 0 0 0 0 0 4.8968 1.0738 -0.5208 C 0 0 0 0 0 0 3.7176 1.8133 -0.7406 C 0 0 0 0 0 0 2.4471 1.2086 -0.5867 C 0 0 0 0 0 0 2.3932 -0.1450 -0.2045 C 0 0 0 0 0 0 3.5668 -0.8942 0.0131 C 0 0 0 0 0 0 1.1339 -0.7445 -0.0407 N 0 0 0 0 0 0 -0.0429 -0.1102 -0.1134 C 0 0 0 0 0 0 -1.0699 -0.7494 0.1020 O 0 0 0 0 0 0 -0.0178 1.2257 -0.4068 N 0 0 0 0 0 0 1.1614 1.9170 -0.8206 C 0 0 0 0 0 0 1.1129 3.1568 -1.3613 C 0 0 0 0 0 0 -1.2323 1.9694 -0.2832 C 0 0 0 0 0 0 -2.3246 1.7232 -1.1443 C 0 0 0 0 0 0 -3.5091 2.4756 -1.0264 C 0 0 0 0 0 0 -3.6192 3.4923 -0.0455 C 0 0 0 0 0 0 -2.5246 3.7347 0.8075 C 0 0 0 0 0 0 -1.3402 2.9824 0.6944 C 0 0 0 0 0 0 -4.7369 4.2762 0.1379 O 0 0 0 0 0 0 -5.8745 4.0184 -0.6720 C 0 0 0 0 0 0 6.4078 -1.5630 -0.8368 H 0 0 0 0 0 0 6.9041 -0.4301 0.4267 H 0 0 0 0 0 0 5.9402 -1.8458 0.8451 H 0 0 0 0 0 0 5.8570 1.5545 -0.6442 H 0 0 0 0 0 0 3.8144 2.8494 -1.0224 H 0 0 0 0 0 0 3.5051 -1.9333 0.3027 H 0 0 0 0 0 0 1.0884 -1.7220 0.1931 H 0 0 0 0 0 0 0.1809 3.6751 -1.5319 H 0 0 0 0 0 0 1.9978 3.6870 -1.6725 H 0 0 0 0 0 0 -2.2585 0.9476 -1.8933 H 0 0 0 0 0 0 -4.3197 2.2490 -1.7010 H 0 0 0 0 0 0 -2.5982 4.5059 1.5598 H 0 0 0 0 0 0 -0.5143 3.1840 1.3606 H 0 0 0 0 0 0 -5.6568 4.1820 -1.7282 H 0 0 0 0 0 0 -6.2420 3.0010 -0.5311 H 0 0 0 0 0 0 -6.6773 4.7002 -0.3918 H 0 0 0 0 0 0 1 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 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 14 1 0 0 0 12 13 2 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 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00456090 > 25.9922 > 8.70272e-05 > 1 > ZINC00456090-861 $$$$ ZINC00461058 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 8.0259 2.9473 1.3870 C 0 0 0 0 0 0 8.7825 1.9250 1.9910 C 0 0 0 0 0 0 8.1430 0.7663 2.4712 C 0 0 0 0 0 0 6.7460 0.6313 2.3467 C 0 0 0 0 0 0 5.9816 1.6519 1.7427 C 0 0 0 0 0 0 6.6292 2.8150 1.2613 C 0 0 0 0 0 0 4.5869 1.4071 1.6721 N 0 0 0 0 0 0 3.5916 2.1537 1.1702 C 0 0 0 0 0 0 3.7385 3.2609 0.6568 O 0 0 0 0 0 0 2.1904 1.5442 1.2732 C 0 0 0 0 0 0 1.2533 1.9948 0.1340 C 0 0 0 0 0 0 -0.1028 1.2606 0.1061 C 0 0 0 0 0 0 -0.9706 1.5752 1.3445 C 0 0 0 0 0 0 -2.3300 0.8589 1.2861 C 0 0 0 0 0 0 -3.0877 1.2019 -0.0048 C 0 0 0 0 0 0 -2.2358 0.8832 -1.2420 C 0 0 0 0 0 0 -0.8791 1.6033 -1.1819 C 0 0 0 0 0 0 6.1183 -0.4924 2.8110 O 0 0 0 0 0 0 8.5146 3.8374 1.0177 H 0 0 0 0 0 0 9.8536 2.0309 2.0852 H 0 0 0 0 0 0 8.7352 -0.0101 2.9321 H 0 0 0 0 0 0 6.0807 3.6177 0.7931 H 0 0 0 0 0 0 4.3372 0.5144 2.0730 H 0 0 0 0 0 0 1.7775 1.8290 2.2404 H 0 0 0 0 0 0 2.2714 0.4568 1.2678 H 0 0 0 0 0 0 1.7633 1.8324 -0.8171 H 0 0 0 0 0 0 1.0879 3.0717 0.1998 H 0 0 0 0 0 0 0.0960 0.1876 0.0936 H 0 0 0 0 0 0 -0.4567 1.2771 2.2580 H 0 0 0 0 0 0 -1.1297 2.6520 1.4190 H 0 0 0 0 0 0 -2.9316 1.1329 2.1536 H 0 0 0 0 0 0 -2.1777 -0.2197 1.3455 H 0 0 0 0 0 0 -3.3527 2.2602 -0.0046 H 0 0 0 0 0 0 -4.0268 0.6486 -0.0452 H 0 0 0 0 0 0 -2.7709 1.1739 -2.1468 H 0 0 0 0 0 0 -2.0764 -0.1938 -1.3110 H 0 0 0 0 0 0 -1.0378 2.6812 -1.2409 H 0 0 0 0 0 0 -0.2881 1.3335 -2.0581 H 0 0 0 0 0 0 6.7167 -1.1139 3.1967 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 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 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 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 M END > ZINC00461058 > -8.66672 > 8.01265e-05 > 1 > ZINC00461058-862 $$$$ ZINC00463113 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.0431 -2.1899 0.0021 C 0 0 0 0 0 0 1.1253 -0.6719 -0.0308 C 0 0 0 0 0 0 -0.0505 0.0757 0.1907 C 0 0 0 0 0 0 -0.0127 1.4803 0.1824 C 0 0 0 0 0 0 1.2023 2.1477 -0.0513 C 0 0 0 0 0 0 2.3914 1.4164 -0.2756 C 0 0 0 0 0 0 2.3587 -0.0048 -0.2683 C 0 0 0 0 0 0 3.5979 -0.7821 -0.4628 N 0 3 0 0 0 0 3.6672 -1.5167 -1.4426 O 0 0 0 0 0 0 4.4628 -0.6911 0.4034 O 0 5 0 0 0 0 3.6623 2.1573 -0.5706 C 0 0 0 0 0 0 4.3780 1.8460 -1.5182 O 0 0 0 0 0 0 3.9442 3.1555 0.2769 N 0 0 0 0 0 0 5.1304 4.0031 0.2173 C 0 0 0 0 0 0 5.5527 4.3695 1.6557 C 0 0 0 0 0 0 6.9650 4.9725 1.7366 C 0 0 0 0 0 0 7.0467 6.4978 1.5494 C 0 0 0 0 0 0 6.1511 7.1023 0.4540 C 0 0 0 0 0 0 5.9823 6.2387 -0.8066 C 0 0 0 0 0 0 4.8362 5.2199 -0.6835 C 0 0 0 0 0 0 1.2091 -2.6005 -0.9947 H 0 0 0 0 0 0 1.7950 -2.6048 0.6744 H 0 0 0 0 0 0 0.0667 -2.5315 0.3463 H 0 0 0 0 0 0 -0.9913 -0.4260 0.3686 H 0 0 0 0 0 0 -0.9195 2.0456 0.3457 H 0 0 0 0 0 0 1.2131 3.2282 -0.0810 H 0 0 0 0 0 0 3.3020 3.3031 1.0386 H 0 0 0 0 0 0 5.9419 3.4270 -0.2342 H 0 0 0 0 0 0 4.8243 5.0291 2.1291 H 0 0 0 0 0 0 5.5594 3.4541 2.2500 H 0 0 0 0 0 0 7.6141 4.4781 1.0123 H 0 0 0 0 0 0 7.3958 4.7333 2.7097 H 0 0 0 0 0 0 8.0862 6.7558 1.3415 H 0 0 0 0 0 0 6.8108 6.9900 2.4939 H 0 0 0 0 0 0 6.5737 8.0672 0.1701 H 0 0 0 0 0 0 5.1696 7.3342 0.8698 H 0 0 0 0 0 0 6.9181 5.7495 -1.0804 H 0 0 0 0 0 0 5.7430 6.9025 -1.6383 H 0 0 0 0 0 0 4.6071 4.8528 -1.6856 H 0 0 0 0 0 0 3.9329 5.7291 -0.3453 H 0 0 0 0 0 0 1 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 11 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 20 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 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00463113 > 14.7046 > 9.42636e-05 > 1 > ZINC00463113-863 $$$$ ZINC00463525 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.1809 -0.4079 -2.2661 C 0 0 0 0 0 0 0.6222 -0.0966 -0.8745 C 0 0 0 0 0 0 1.7125 -0.4636 -0.1342 C 0 0 0 0 0 0 1.5425 0.1154 1.1534 C 0 0 0 0 0 0 0.4242 0.8196 1.2089 N 0 0 0 0 0 0 -0.1167 0.6972 -0.0242 N 0 0 0 0 0 0 -0.9839 1.1573 -0.2670 H 0 0 0 0 0 0 2.4254 0.0227 2.3611 C 0 0 0 0 0 0 2.7685 -1.3363 -0.5003 N 0 0 0 0 0 0 3.6535 -1.1978 -1.5254 C 0 0 0 0 0 0 3.7359 0.1431 -2.5297 S 0 0 0 0 0 0 4.4207 -2.3230 -1.5530 N 0 0 0 0 0 0 5.4797 -2.6770 -2.3121 C 0 0 0 0 0 0 6.0864 -1.9750 -3.1184 O 0 0 0 0 0 0 5.9753 -4.0650 -2.0176 C 0 0 0 0 0 0 5.0725 -5.1290 -1.7752 C 0 0 0 0 0 0 5.5558 -6.4254 -1.5081 C 0 0 0 0 0 0 6.9418 -6.6716 -1.4905 C 0 0 0 0 0 0 7.8455 -5.6240 -1.7498 C 0 0 0 0 0 0 7.3632 -4.3279 -2.0179 C 0 0 0 0 0 0 0.6667 -1.3108 -2.6354 H 0 0 0 0 0 0 -0.8965 -0.5636 -2.3135 H 0 0 0 0 0 0 0.4392 0.4084 -2.9412 H 0 0 0 0 0 0 2.2646 0.8661 3.0331 H 0 0 0 0 0 0 2.2269 -0.8910 2.9198 H 0 0 0 0 0 0 3.4773 0.0266 2.0764 H 0 0 0 0 0 0 2.9396 -2.0670 0.1698 H 0 0 0 0 0 0 4.1740 -3.0491 -0.9069 H 0 0 0 0 0 0 4.0044 -4.9690 -1.8112 H 0 0 0 0 0 0 4.8643 -7.2361 -1.3267 H 0 0 0 0 0 0 7.3126 -7.6668 -1.2903 H 0 0 0 0 0 0 8.9094 -5.8145 -1.7494 H 0 0 0 0 0 0 8.0624 -3.5288 -2.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00463525 > 2.92232 > 0.000106051 > 1 > ZINC00463525-864 $$$$ ZINC00463755 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5866 -0.8398 -0.1608 C 0 0 0 0 0 0 1.3847 -1.0732 0.7744 C 0 0 0 0 0 0 0.1875 -1.5835 0.0443 N 0 0 0 0 0 0 -0.6666 -0.6407 -0.4714 C 0 0 0 0 0 0 -0.4021 0.5605 -0.3564 O 0 0 0 0 0 0 -1.8846 -1.1172 -1.1623 C 0 0 0 0 0 0 -2.8464 -0.3085 -1.6816 C 0 0 0 0 0 0 -2.9242 1.0786 -1.7110 N 0 0 0 0 0 0 -2.1412 1.9442 -2.5973 C 0 0 0 0 0 0 -2.4224 3.3943 -2.1523 C 0 0 0 0 0 0 -3.4574 3.1829 -1.0881 C 0 0 0 0 0 0 -3.6819 1.8257 -0.8894 C 0 0 0 0 0 0 -4.6050 1.3844 0.0777 C 0 0 0 0 0 0 -5.2993 2.3528 0.8372 C 0 0 0 0 0 0 -5.0667 3.7334 0.6282 C 0 0 0 0 0 0 -4.1357 4.1633 -0.3428 C 0 0 0 0 0 0 -2.0617 -2.5662 -1.2699 C 0 0 0 0 0 0 -3.0185 -3.1165 -1.8154 O 0 0 0 0 0 0 -1.1094 -3.3309 -0.7356 N 0 0 0 0 0 0 0.0095 -2.9453 -0.0871 C 0 0 0 0 0 0 1.0090 -4.1727 0.4499 S 0 0 0 0 0 0 2.3537 -0.1073 -0.9345 H 0 0 0 0 0 0 3.4415 -0.4608 0.4000 H 0 0 0 0 0 0 2.9014 -1.7611 -0.6518 H 0 0 0 0 0 0 1.1638 -0.1414 1.2991 H 0 0 0 0 0 0 1.6818 -1.7238 1.5969 H 0 0 0 0 0 0 -3.7100 -0.7466 -2.1651 H 0 0 0 0 0 0 -2.4643 1.7886 -3.6271 H 0 0 0 0 0 0 -1.0769 1.7147 -2.5433 H 0 0 0 0 0 0 -2.8073 4.0100 -2.9652 H 0 0 0 0 0 0 -1.5354 3.8641 -1.7265 H 0 0 0 0 0 0 -4.7821 0.3314 0.2357 H 0 0 0 0 0 0 -6.0126 2.0358 1.5836 H 0 0 0 0 0 0 -5.6030 4.4635 1.2173 H 0 0 0 0 0 0 -3.9478 5.2144 -0.5052 H 0 0 0 0 0 0 -1.2442 -4.3256 -0.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC00463755 > 26.0307 > 0.000103216 > 1 > ZINC00463755-865 $$$$ ZINC00464164 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.5440 2.6971 3.6988 C 0 0 0 0 0 0 -1.4358 1.9042 2.7658 C 0 0 0 0 0 0 -1.6053 2.3164 1.4286 C 0 0 0 0 0 0 -2.4308 1.5774 0.5602 C 0 0 0 0 0 0 -3.0882 0.4171 1.0220 C 0 0 0 0 0 0 -2.9256 0.0115 2.3642 C 0 0 0 0 0 0 -2.0993 0.7510 3.2315 C 0 0 0 0 0 0 -3.9397 -0.4130 0.0659 C 0 0 0 0 0 0 -3.1120 -1.4323 -0.7322 C 0 0 0 0 0 0 -3.6191 -1.9735 -1.7117 O 0 0 0 0 0 0 -1.8614 -1.6660 -0.2940 N 0 0 0 0 0 0 -0.8351 -2.4991 -0.8189 C 0 0 0 0 0 0 -1.1224 -3.6044 -1.6539 C 0 0 0 0 0 0 -0.0889 -4.4265 -2.1300 C 0 0 0 0 0 0 1.2391 -4.1672 -1.7544 C 0 0 0 0 0 0 1.5527 -3.0867 -0.9018 C 0 0 0 0 0 0 0.5097 -2.2281 -0.4454 C 0 0 0 0 0 0 0.8243 -1.0094 0.4254 C 0 0 0 0 0 0 2.9635 -2.8997 -0.5112 N 0 3 0 0 0 0 3.8161 -3.0354 -1.3824 O 0 0 0 0 0 0 3.2181 -2.6569 0.6643 O 0 5 0 0 0 0 -0.5285 3.7515 3.4212 H 0 0 0 0 0 0 -0.8970 2.6273 4.7281 H 0 0 0 0 0 0 0.4767 2.3161 3.6588 H 0 0 0 0 0 0 -1.1030 3.2008 1.0630 H 0 0 0 0 0 0 -2.5482 1.9000 -0.4651 H 0 0 0 0 0 0 -3.4260 -0.8729 2.7335 H 0 0 0 0 0 0 -1.9779 0.4295 4.2563 H 0 0 0 0 0 0 -4.4549 0.2474 -0.6327 H 0 0 0 0 0 0 -4.7134 -0.9457 0.6193 H 0 0 0 0 0 0 -1.5988 -1.0799 0.4862 H 0 0 0 0 0 0 -2.1353 -3.8467 -1.9398 H 0 0 0 0 0 0 -0.3189 -5.2635 -2.7734 H 0 0 0 0 0 0 2.0300 -4.8118 -2.1111 H 0 0 0 0 0 0 0.8142 -1.2854 1.4803 H 0 0 0 0 0 0 1.8027 -0.5901 0.1917 H 0 0 0 0 0 0 0.1180 -0.1928 0.2781 H 0 0 0 0 0 0 1 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 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00464164 > 19.7177 > 0.000102473 > 1 > ZINC00464164-866 $$$$ ZINC00464494 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7394 -4.6486 0.5041 C 0 0 0 0 0 0 5.0123 -3.9496 0.0564 C 0 0 0 0 0 0 6.1936 -4.7088 -0.0727 C 0 0 0 0 0 0 7.3869 -4.1026 -0.5045 C 0 0 0 0 0 0 7.4079 -2.7307 -0.8123 C 0 0 0 0 0 0 6.2376 -1.9551 -0.6844 C 0 0 0 0 0 0 5.0380 -2.5610 -0.2367 C 0 0 0 0 0 0 3.8670 -1.7698 -0.1565 N 0 0 0 0 0 0 3.2597 -1.3865 0.9752 C 0 0 0 0 0 0 3.5832 -1.7543 2.1017 O 0 0 0 0 0 0 2.1161 -0.4375 0.7756 C 0 0 0 0 0 0 1.0837 -0.7795 -0.1273 C 0 0 0 0 0 0 -0.0231 0.0702 -0.2984 C 0 0 0 0 0 0 -0.1076 1.2674 0.4328 C 0 0 0 0 0 0 0.9150 1.6271 1.3359 C 0 0 0 0 0 0 2.0382 0.7735 1.5151 C 0 0 0 0 0 0 3.1352 1.1648 2.4215 N 0 3 0 0 0 0 4.2283 1.3970 1.9130 O 0 0 0 0 0 0 2.8787 1.2930 3.6138 O 0 5 0 0 0 0 0.7928 2.9402 2.0930 C 0 0 0 0 0 0 6.2923 -0.4705 -1.0043 C 0 0 0 0 0 0 2.8877 -4.3359 -0.0994 H 0 0 0 0 0 0 3.8294 -5.7311 0.4140 H 0 0 0 0 0 0 3.5303 -4.4147 1.5483 H 0 0 0 0 0 0 6.1906 -5.7641 0.1583 H 0 0 0 0 0 0 8.2879 -4.6913 -0.5989 H 0 0 0 0 0 0 8.3316 -2.2768 -1.1407 H 0 0 0 0 0 0 3.5815 -1.2968 -0.9975 H 0 0 0 0 0 0 1.1253 -1.7101 -0.6762 H 0 0 0 0 0 0 -0.8141 -0.2006 -0.9838 H 0 0 0 0 0 0 -0.9654 1.9105 0.2947 H 0 0 0 0 0 0 0.6279 2.7519 3.1547 H 0 0 0 0 0 0 1.7000 3.5361 1.9865 H 0 0 0 0 0 0 -0.0414 3.5387 1.7261 H 0 0 0 0 0 0 5.9820 0.1152 -0.1377 H 0 0 0 0 0 0 7.3016 -0.1571 -1.2716 H 0 0 0 0 0 0 5.6336 -0.2330 -1.8394 H 0 0 0 0 0 0 1 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 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 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 20 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00464494 > 11.0872 > 5.2567e-05 > 1 > ZINC00464494-867 $$$$ ZINC00466494 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.2973 7.4346 -0.3515 C 0 0 0 0 0 0 -3.9414 6.0977 0.2798 C 0 0 0 0 0 0 -4.9647 5.3434 0.8913 C 0 0 0 0 0 0 -4.6786 4.0974 1.4743 C 0 0 0 0 0 0 -3.3651 3.5973 1.4514 C 0 0 0 0 0 0 -2.3255 4.3373 0.8416 C 0 0 0 0 0 0 -2.6093 5.6001 0.2526 C 0 0 0 0 0 0 -1.5427 6.3696 -0.4172 N 0 3 0 0 0 0 -1.0457 5.8819 -1.4277 O 0 0 0 0 0 0 -1.2569 7.4718 0.0384 O 0 5 0 0 0 0 -0.9246 3.7992 0.8750 C 0 0 0 0 0 0 0.0031 4.5090 1.2537 O 0 0 0 0 0 0 -0.8179 2.5241 0.4639 N 0 0 0 0 0 0 0.3301 1.6902 0.3715 C 0 0 0 0 0 0 1.6605 2.1674 0.4311 C 0 0 0 0 0 0 2.7404 1.2728 0.3175 C 0 0 0 0 0 0 2.5140 -0.1067 0.1373 C 0 0 0 0 0 0 1.1873 -0.5915 0.0669 C 0 0 0 0 0 0 0.1078 0.3097 0.1811 C 0 0 0 0 0 0 0.9072 -2.0707 -0.1314 C 0 0 0 0 0 0 3.7003 -1.0465 0.0183 C 0 0 0 0 0 0 -3.8576 8.2530 0.2200 H 0 0 0 0 0 0 -3.9259 7.4918 -1.3754 H 0 0 0 0 0 0 -5.3761 7.5895 -0.3817 H 0 0 0 0 0 0 -5.9781 5.7185 0.9181 H 0 0 0 0 0 0 -5.4671 3.5303 1.9491 H 0 0 0 0 0 0 -3.1550 2.6506 1.9293 H 0 0 0 0 0 0 -1.6901 2.0960 0.2022 H 0 0 0 0 0 0 1.8843 3.2162 0.5547 H 0 0 0 0 0 0 3.7479 1.6597 0.3673 H 0 0 0 0 0 0 -0.9020 -0.0692 0.1255 H 0 0 0 0 0 0 1.3430 -2.4191 -1.0679 H 0 0 0 0 0 0 1.3326 -2.6523 0.6868 H 0 0 0 0 0 0 -0.1631 -2.2752 -0.1650 H 0 0 0 0 0 0 3.6874 -1.5581 -0.9443 H 0 0 0 0 0 0 4.6447 -0.5074 0.0969 H 0 0 0 0 0 0 3.6764 -1.7945 0.8109 H 0 0 0 0 0 0 1 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 11 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 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 21 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 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 CHG 2 8 1 10 -1 M END > ZINC00466494 > 13.0958 > 6.87923e-05 > 1 > ZINC00466494-868 $$$$ ZINC00466508 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.3749 2.8747 6.3979 C 0 0 0 0 0 0 -5.5115 2.2451 6.9304 C 0 0 0 0 0 0 -5.9966 1.0690 6.3320 C 0 0 0 0 0 0 -5.3550 0.5069 5.2056 C 0 0 0 0 0 0 -4.2063 1.1459 4.6533 C 0 0 0 0 0 0 -3.7347 2.3328 5.2680 C 0 0 0 0 0 0 -3.5466 0.6408 3.4256 C 0 0 0 0 0 0 -2.7210 1.3404 2.6197 C 0 0 0 0 0 0 -2.1266 0.7120 1.4528 C 0 0 0 0 0 0 -2.3022 -0.4519 1.1005 O 0 0 0 0 0 0 -1.3449 1.5637 0.7755 N 0 0 0 0 0 0 -0.5996 1.2363 -0.4375 C 0 0 0 0 0 0 -1.4772 1.5443 -1.6706 C 0 0 0 0 0 0 -1.1490 0.7450 -2.9449 C 0 0 0 0 0 0 0.3377 0.5104 -3.2628 C 0 0 0 0 0 0 1.2744 1.6816 -2.9317 C 0 0 0 0 0 0 1.7533 1.6558 -1.4710 C 0 0 0 0 0 0 0.7000 2.0698 -0.4325 C 0 0 0 0 0 0 -5.9231 -0.7287 4.6403 N 0 3 0 0 0 0 -7.1092 -0.7113 4.3280 O 0 0 0 0 0 0 -5.2034 -1.7188 4.5692 O 0 5 0 0 0 0 -3.9946 3.7779 6.8538 H 0 0 0 0 0 0 -6.0098 2.6610 7.7947 H 0 0 0 0 0 0 -6.8718 0.5824 6.7385 H 0 0 0 0 0 0 -2.8635 2.8450 4.8903 H 0 0 0 0 0 0 -3.7336 -0.3916 3.1638 H 0 0 0 0 0 0 -2.4999 2.3741 2.8313 H 0 0 0 0 0 0 -1.2593 2.5028 1.1267 H 0 0 0 0 0 0 -0.3463 0.1735 -0.4181 H 0 0 0 0 0 0 -2.5251 1.3464 -1.4383 H 0 0 0 0 0 0 -1.4329 2.6113 -1.8914 H 0 0 0 0 0 0 -1.6183 1.2508 -3.7895 H 0 0 0 0 0 0 -1.6376 -0.2287 -2.8847 H 0 0 0 0 0 0 0.4202 0.2783 -4.3256 H 0 0 0 0 0 0 0.6832 -0.3886 -2.7502 H 0 0 0 0 0 0 0.8162 2.6386 -3.1846 H 0 0 0 0 0 0 2.1554 1.5970 -3.5696 H 0 0 0 0 0 0 2.6057 2.3295 -1.3748 H 0 0 0 0 0 0 2.1379 0.6646 -1.2265 H 0 0 0 0 0 0 0.4644 3.1268 -0.5628 H 0 0 0 0 0 0 1.1686 1.9908 0.5500 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 19 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 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 12 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 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 > ZINC00466508 > 23.5151 > 8.70619e-05 > 1 > ZINC00466508-869 $$$$ ZINC00469488 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.6989 6.3018 -0.1299 C 0 0 0 0 0 0 0.1937 5.1061 -0.0561 C 0 0 0 0 0 0 -0.1100 3.7753 -0.0443 C 0 0 0 0 0 0 1.0976 3.0266 0.0508 C 0 0 0 0 0 0 2.1214 3.9377 0.0933 C 0 0 0 0 0 0 1.5729 5.2124 0.0252 N 0 0 0 0 0 0 2.3008 6.4234 0.0225 C 0 0 0 0 0 0 2.5426 7.0585 -1.2105 C 0 0 0 0 0 0 3.2619 8.2665 -1.2548 C 0 0 0 0 0 0 3.7482 8.8528 -0.0646 C 0 0 0 0 0 0 3.5002 8.2064 1.1694 C 0 0 0 0 0 0 2.7763 6.9887 1.2295 C 0 0 0 0 0 0 2.5092 6.3182 2.4060 O 0 0 0 0 0 0 2.9393 6.8912 3.6313 C 0 0 0 0 0 0 4.5047 10.1210 -0.1080 N 0 3 0 0 0 0 4.9100 10.5906 0.9505 O 0 0 0 0 0 0 4.6933 10.6450 -1.2009 O 0 5 0 0 0 0 3.5998 3.7327 0.1972 C 0 0 0 0 0 0 1.2211 1.5240 0.1007 C 0 0 0 0 0 0 -0.0160 0.8597 -0.0576 O 0 0 0 0 0 0 -0.5279 6.8598 -1.0502 H 0 0 0 0 0 0 -1.7473 6.0044 -0.1082 H 0 0 0 0 0 0 -0.5240 6.9695 0.7141 H 0 0 0 0 0 0 -1.1078 3.3632 -0.0944 H 0 0 0 0 0 0 2.1714 6.6111 -2.1215 H 0 0 0 0 0 0 3.4400 8.7432 -2.2083 H 0 0 0 0 0 0 3.8794 8.6672 2.0681 H 0 0 0 0 0 0 2.6297 6.2479 4.4550 H 0 0 0 0 0 0 4.0258 6.9774 3.6719 H 0 0 0 0 0 0 2.4902 7.8719 3.7933 H 0 0 0 0 0 0 4.1182 4.2080 -0.6355 H 0 0 0 0 0 0 3.9833 4.1587 1.1247 H 0 0 0 0 0 0 3.8555 2.6738 0.1875 H 0 0 0 0 0 0 1.6619 1.2391 1.0567 H 0 0 0 0 0 0 1.9039 1.1980 -0.6845 H 0 0 0 0 0 0 0.1341 -0.0706 -0.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00469488 > 13.4825 > 8.35114e-05 > 1 > ZINC00469488-870 $$$$ ZINC00474273 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.1949 7.2827 -1.1885 C 0 0 0 0 0 0 1.1016 6.4650 0.1105 C 0 0 1 0 0 0 2.0374 5.9132 0.2238 H 0 0 0 0 0 0 0.9110 7.3638 1.3577 C 0 0 2 0 0 0 0.0231 7.9786 1.2014 H 0 0 0 0 0 0 2.1274 8.2760 1.6493 C 0 0 0 0 0 0 2.4698 7.9568 3.1152 C 0 0 1 0 0 0 3.4756 8.2624 3.4067 H 0 0 0 0 0 0 1.3647 8.5078 4.0341 C 0 0 0 0 0 0 0.1919 7.5467 3.7645 C 0 0 0 0 0 0 0.7692 6.5960 2.6983 C 0 0 2 0 0 0 0.2228 5.6548 2.6345 H 0 0 0 0 0 0 2.2124 6.4570 3.1696 C 0 0 0 0 0 0 -0.0117 5.5271 -0.0075 N 0 0 0 0 0 0 0.0912 4.1916 -0.0019 C 0 0 0 0 0 0 1.1561 3.5845 0.0672 O 0 0 0 0 0 0 -1.2145 3.4577 -0.0644 C 0 0 0 0 0 0 -2.1540 3.7960 -1.0670 C 0 0 0 0 0 0 -3.3585 3.0780 -1.1919 C 0 0 0 0 0 0 -3.6311 2.0081 -0.3207 C 0 0 0 0 0 0 -2.7022 1.6651 0.6802 C 0 0 0 0 0 0 -1.4960 2.3866 0.8263 C 0 0 0 0 0 0 -0.5833 2.0225 1.9247 N 0 3 0 0 0 0 -0.2770 0.8401 2.0354 O 0 0 0 0 0 0 -0.2585 2.9016 2.7173 O 0 5 0 0 0 0 1.3280 6.6299 -2.0521 H 0 0 0 0 0 0 0.2972 7.8788 -1.3547 H 0 0 0 0 0 0 2.0445 7.9653 -1.1710 H 0 0 0 0 0 0 2.9777 8.0267 1.0131 H 0 0 0 0 0 0 1.9012 9.3316 1.4953 H 0 0 0 0 0 0 1.6674 8.4591 5.0811 H 0 0 0 0 0 0 1.1163 9.5451 3.8062 H 0 0 0 0 0 0 -0.0667 6.9962 4.6703 H 0 0 0 0 0 0 -0.7058 8.0647 3.4253 H 0 0 0 0 0 0 2.8397 5.8787 2.4889 H 0 0 0 0 0 0 2.3007 6.0363 4.1731 H 0 0 0 0 0 0 -0.9425 5.9112 -0.0225 H 0 0 0 0 0 0 -1.9409 4.5938 -1.7648 H 0 0 0 0 0 0 -4.0671 3.3378 -1.9660 H 0 0 0 0 0 0 -4.5510 1.4493 -0.4194 H 0 0 0 0 0 0 -2.9143 0.8470 1.3540 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 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 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 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 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 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00474273 > 2_S_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > 43.789 > 9.33079e-05 > 1 > 2_S_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > 2_S_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > ZINC00474273-871 $$$$ ZINC00476230 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.4263 -2.4807 -0.1481 C 0 0 0 0 0 0 -0.9920 -2.3797 1.2311 C 0 0 0 0 0 0 -1.9684 -1.5433 1.7179 C 0 0 0 0 0 0 -2.1400 -1.8797 3.1110 C 0 0 0 0 0 0 -2.9788 -1.4219 4.1561 C 0 0 0 0 0 0 -2.8951 -1.9651 5.4550 C 0 0 0 0 0 0 -1.9686 -2.9857 5.7407 C 0 0 0 0 0 0 -1.1255 -3.4673 4.7228 C 0 0 0 0 0 0 -1.2183 -2.9187 3.4318 C 0 0 0 0 0 0 -0.5432 -3.1881 2.2610 N 0 0 0 0 0 0 0.1811 -3.8815 2.1527 H 0 0 0 0 0 0 -2.7112 -0.4976 0.9282 C 0 0 0 0 0 0 -2.7533 0.8746 1.5875 C 0 0 0 0 0 0 -3.7854 1.4357 2.1134 N 0 0 0 0 0 0 -3.2614 2.6060 2.5570 N 0 0 0 0 0 0 -3.8383 3.2850 3.0319 H 0 0 0 0 0 0 -1.9466 2.7820 2.3167 C 0 0 0 0 0 0 -1.0351 4.1096 2.7310 S 0 0 0 0 0 0 -1.6071 1.6453 1.6752 N 0 0 0 0 0 0 -0.2865 1.3055 1.1319 C 0 0 0 0 0 0 -0.1410 1.7450 -0.3125 C 0 0 0 0 0 0 0.7923 2.6061 -0.7426 C 0 0 0 0 0 0 0.2633 -3.3201 -0.2393 H 0 0 0 0 0 0 -1.2204 -2.6227 -0.8816 H 0 0 0 0 0 0 0.1161 -1.5728 -0.4128 H 0 0 0 0 0 0 -3.6983 -0.6427 3.9569 H 0 0 0 0 0 0 -3.5457 -1.5961 6.2359 H 0 0 0 0 0 0 -1.9078 -3.3984 6.7383 H 0 0 0 0 0 0 -0.4155 -4.2518 4.9351 H 0 0 0 0 0 0 -3.7367 -0.8292 0.7651 H 0 0 0 0 0 0 -2.2838 -0.3876 -0.0673 H 0 0 0 0 0 0 -0.1000 0.2363 1.2028 H 0 0 0 0 0 0 0.4925 1.7737 1.7353 H 0 0 0 0 0 0 -0.8370 1.3252 -1.0243 H 0 0 0 0 0 0 1.5037 3.0479 -0.0589 H 0 0 0 0 0 0 0.8577 2.8865 -1.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00476230 > 22.1985 > 0.000108816 > 1 > ZINC00476230-872 $$$$ ZINC00476754 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.4507 -1.6156 -0.9282 C 0 0 0 0 0 0 1.8224 -0.9907 -0.7363 C 0 0 0 0 0 0 2.9691 -1.7886 -0.9201 C 0 0 0 0 0 0 4.2498 -1.2328 -0.7641 C 0 0 0 0 0 0 4.3900 0.1206 -0.4110 C 0 0 0 0 0 0 3.2569 0.9396 -0.2086 C 0 0 0 0 0 0 1.9617 0.3789 -0.3981 C 0 0 0 0 0 0 0.7865 1.1439 -0.2033 N 0 0 0 0 0 0 0.2963 2.0421 -1.0698 C 0 0 0 0 0 0 0.8419 2.3635 -2.1224 O 0 0 0 0 0 0 -0.9974 2.6755 -0.6536 C 0 0 0 0 0 0 -2.0790 1.8525 -0.2586 C 0 0 0 0 0 0 -3.3259 2.4174 0.0703 C 0 0 0 0 0 0 -3.5063 3.8102 -0.0022 C 0 0 0 0 0 0 -2.4360 4.6362 -0.3949 C 0 0 0 0 0 0 -1.1749 4.0845 -0.7136 C 0 0 0 0 0 0 -0.0730 4.9978 -1.0663 N 0 3 0 0 0 0 -0.2922 5.8399 -1.9303 O 0 0 0 0 0 0 0.9637 4.9255 -0.4133 O 0 5 0 0 0 0 3.4741 2.3995 0.2038 C 0 0 0 0 0 0 4.3125 2.5173 1.4877 C 0 0 0 0 0 0 4.0843 3.2170 -0.9441 C 0 0 0 0 0 0 -0.0905 -1.1010 -1.7230 H 0 0 0 0 0 0 0.5266 -2.6675 -1.2042 H 0 0 0 0 0 0 -0.1319 -1.5506 -0.0095 H 0 0 0 0 0 0 2.8748 -2.8303 -1.1903 H 0 0 0 0 0 0 5.1273 -1.8448 -0.9146 H 0 0 0 0 0 0 5.3822 0.5304 -0.2954 H 0 0 0 0 0 0 0.2379 0.9407 0.6152 H 0 0 0 0 0 0 -1.9659 0.7778 -0.2332 H 0 0 0 0 0 0 -4.1497 1.7814 0.3632 H 0 0 0 0 0 0 -4.4649 4.2462 0.2411 H 0 0 0 0 0 0 -2.5730 5.7073 -0.4453 H 0 0 0 0 0 0 2.5168 2.8585 0.4401 H 0 0 0 0 0 0 4.3916 3.5574 1.8052 H 0 0 0 0 0 0 3.8540 1.9592 2.3044 H 0 0 0 0 0 0 5.3259 2.1401 1.3536 H 0 0 0 0 0 0 3.4488 3.1748 -1.8296 H 0 0 0 0 0 0 4.1856 4.2669 -0.6684 H 0 0 0 0 0 0 5.0701 2.8478 -1.2261 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 20 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 22 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00476754 > 7.03302 > 0.000132843 > 1 > ZINC00476754-873 $$$$ ZINC00477411 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.0968 3.8820 -0.2441 C 0 0 0 0 0 0 1.2027 3.3547 -0.3580 C 0 0 0 0 0 0 1.4041 1.9678 -0.5003 C 0 0 0 0 0 0 0.2884 1.0945 -0.5280 C 0 0 0 0 0 0 -1.0126 1.6341 -0.4236 C 0 0 0 0 0 0 -1.2157 3.0256 -0.2652 C 0 0 0 0 0 0 -2.5024 3.6211 -0.1657 N 0 0 0 0 0 0 -3.6504 3.0692 0.2633 C 0 0 0 0 0 0 -3.7484 1.9147 0.6730 O 0 0 0 0 0 0 -4.8886 3.9778 0.2464 C 0 0 0 0 0 0 -5.4448 4.1770 1.6727 C 0 0 0 0 0 0 -6.7007 5.0657 1.6695 C 0 0 0 0 0 0 -7.7828 4.4937 0.7398 C 0 0 0 0 0 0 -7.2412 4.2835 -0.6832 C 0 0 0 0 0 0 -5.9838 3.3970 -0.6737 C 0 0 0 0 0 0 0.4412 -0.3604 -0.6773 N 0 3 0 0 0 0 -0.2750 -0.9201 -1.5012 O 0 0 0 0 0 0 1.2385 -0.9422 0.0500 O 0 5 0 0 0 0 3.0278 1.4010 -0.6809 Cl 0 0 0 0 0 0 -0.2215 4.9499 -0.1348 H 0 0 0 0 0 0 2.0553 4.0180 -0.3426 H 0 0 0 0 0 0 -1.8473 0.9495 -0.4687 H 0 0 0 0 0 0 -2.5573 4.6022 -0.3874 H 0 0 0 0 0 0 -4.6007 4.9544 -0.1454 H 0 0 0 0 0 0 -5.6890 3.2085 2.1138 H 0 0 0 0 0 0 -4.6826 4.6191 2.3158 H 0 0 0 0 0 0 -6.4378 6.0749 1.3498 H 0 0 0 0 0 0 -7.0935 5.1567 2.6830 H 0 0 0 0 0 0 -8.6457 5.1605 0.7163 H 0 0 0 0 0 0 -8.1404 3.5429 1.1381 H 0 0 0 0 0 0 -7.0085 5.2490 -1.1341 H 0 0 0 0 0 0 -8.0106 3.8293 -1.3090 H 0 0 0 0 0 0 -5.6027 3.2880 -1.6900 H 0 0 0 0 0 0 -6.2527 2.3922 -0.3414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00477411 > 18.1965 > 0.000113298 > 1 > ZINC00477411-874 $$$$ ZINC00477507 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1099 -0.9876 1.0262 C 0 0 0 0 0 0 -0.1638 -0.1301 -0.2245 C 0 0 0 0 0 0 0.8502 -0.2666 -1.4109 C 0 0 0 0 0 0 0.9998 -1.7950 -1.6963 C 0 0 0 0 0 0 1.6223 -2.1488 -3.0351 C 0 0 0 0 0 0 2.3587 -3.3440 -3.1735 C 0 0 0 0 0 0 2.9432 -3.6747 -4.4097 C 0 0 0 0 0 0 2.7961 -2.8080 -5.5079 C 0 0 0 0 0 0 2.0588 -1.6161 -5.3710 C 0 0 0 0 0 0 1.4545 -1.2836 -4.1345 C 0 0 0 0 0 0 0.6861 -0.0438 -3.9330 C 0 0 0 0 0 0 0.3915 0.4665 -2.7092 C 0 0 0 0 0 0 -0.4517 1.6870 -2.6871 C 0 0 0 0 0 0 -0.7685 2.3319 -1.6905 O 0 0 0 0 0 0 -0.8815 2.1322 -3.8870 N 0 0 0 0 0 0 -1.4601 2.9563 -3.8616 H 0 0 0 0 0 0 -0.6188 1.6218 -5.1161 C 0 0 0 0 0 0 -1.2159 2.2681 -6.5154 S 0 0 0 0 0 0 0.1807 0.5340 -5.0975 N 0 0 0 0 0 0 0.3935 0.0903 -5.9795 H 0 0 0 0 0 0 2.2592 0.2601 -1.0022 C 0 0 0 0 0 0 2.3656 1.7578 -0.6657 C 0 0 0 0 0 0 0.0331 -2.0556 0.8248 H 0 0 0 0 0 0 1.0937 -0.7886 1.4501 H 0 0 0 0 0 0 -0.6216 -0.7618 1.8027 H 0 0 0 0 0 0 -1.1689 -0.3629 -0.5797 H 0 0 0 0 0 0 -0.2103 0.8963 0.1323 H 0 0 0 0 0 0 1.5717 -2.2830 -0.9060 H 0 0 0 0 0 0 0.0154 -2.2658 -1.6913 H 0 0 0 0 0 0 2.4803 -4.0110 -2.3320 H 0 0 0 0 0 0 3.5090 -4.5895 -4.5136 H 0 0 0 0 0 0 3.2532 -3.0555 -6.4552 H 0 0 0 0 0 0 1.9782 -0.9622 -6.2263 H 0 0 0 0 0 0 2.6361 -0.3056 -0.1503 H 0 0 0 0 0 0 2.9650 0.0514 -1.8079 H 0 0 0 0 0 0 1.7201 2.0390 0.1657 H 0 0 0 0 0 0 3.3861 2.0093 -0.3762 H 0 0 0 0 0 0 2.1132 2.3882 -1.5175 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 21 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 19 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 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 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 END > ZINC00477507 > 6.13921 > 3.77206e-05 > 1 > ZINC00477507-875 $$$$ ZINC00478414 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2456 2.3663 -0.0463 C 0 0 0 0 0 0 -0.0762 1.4376 -0.0322 C 0 0 0 0 0 0 -0.0450 0.0654 -0.0205 C 0 0 0 0 0 0 1.3465 -0.3186 -0.0047 C 0 0 0 0 0 0 2.0328 -1.5547 -0.0052 C 0 0 0 0 0 0 3.4373 -1.6328 0.0167 C 0 0 0 0 0 0 4.1928 -0.4369 0.0349 C 0 0 0 0 0 0 3.5543 0.8233 0.0265 C 0 0 0 0 0 0 2.1399 0.8664 0.0045 C 0 0 0 0 0 0 1.2253 1.9055 -0.0152 N 0 0 0 0 0 0 1.4773 2.8861 -0.0152 H 0 0 0 0 0 0 4.3643 2.0576 0.0394 N 0 3 0 0 0 0 5.5862 1.9476 0.0610 O 0 0 0 0 0 0 3.7862 3.1406 0.0283 O 0 5 0 0 0 0 3.9842 -2.8962 0.0182 O 0 0 0 0 0 0 5.3994 -3.0196 0.0305 C 0 0 0 0 0 0 -1.1423 -0.9038 -0.0311 C 0 0 0 0 0 0 -1.1790 -1.9596 0.9052 C 0 0 0 0 0 0 -2.2396 -2.8864 0.8925 C 0 0 0 0 0 0 -3.2729 -2.7617 -0.0558 C 0 0 0 0 0 0 -3.2449 -1.7082 -0.9896 C 0 0 0 0 0 0 -2.1837 -0.7821 -0.9754 C 0 0 0 0 0 0 -1.0162 3.3032 0.4616 H 0 0 0 0 0 0 -1.5436 2.5977 -1.0691 H 0 0 0 0 0 0 -2.1026 1.9187 0.4584 H 0 0 0 0 0 0 1.4600 -2.4697 -0.0283 H 0 0 0 0 0 0 5.2718 -0.4647 0.0519 H 0 0 0 0 0 0 5.8475 -2.5622 -0.8527 H 0 0 0 0 0 0 5.8310 -2.5743 0.9279 H 0 0 0 0 0 0 5.6681 -4.0759 0.0258 H 0 0 0 0 0 0 -0.3955 -2.0577 1.6426 H 0 0 0 0 0 0 -2.2607 -3.6916 1.6124 H 0 0 0 0 0 0 -4.0866 -3.4726 -0.0661 H 0 0 0 0 0 0 -4.0364 -1.6107 -1.7183 H 0 0 0 0 0 0 -2.1658 0.0208 -1.6979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC00478414 > 8.71998 > 8.03536e-05 > 1 > ZINC00478414-876 $$$$ ZINC00482797 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7407 0.4635 1.7581 C 0 0 0 0 0 0 -1.8417 1.1210 0.3757 C 0 0 0 0 0 0 -1.8033 2.6418 0.4520 C 0 0 0 0 0 0 -3.0248 3.3481 0.4268 C 0 0 0 0 0 0 -3.0404 4.7531 0.4897 C 0 0 0 0 0 0 -1.8306 5.4624 0.5842 C 0 0 0 0 0 0 -0.6068 4.7686 0.6149 C 0 0 0 0 0 0 -0.5786 3.3541 0.5416 C 0 0 0 0 0 0 0.6301 2.6073 0.6022 N 0 0 0 0 0 0 1.8955 2.9918 0.3697 C 0 0 0 0 0 0 2.2401 4.1090 -0.0096 O 0 0 0 0 0 0 2.9063 1.8911 0.5578 C 0 0 0 0 0 0 2.8515 1.1331 1.7505 C 0 0 0 0 0 0 3.7818 0.1121 1.9998 C 0 0 0 0 0 0 4.7954 -0.1458 1.0640 C 0 0 0 0 0 0 4.8929 0.6044 -0.1277 C 0 0 0 0 0 0 3.9271 1.6180 -0.4033 C 0 0 0 0 0 0 3.9763 2.3817 -1.7299 C 0 0 0 0 0 0 6.0104 0.2972 -1.0430 N 0 3 0 0 0 0 6.2460 -0.8855 -1.2692 O 0 0 0 0 0 0 6.6682 1.2268 -1.4986 O 0 5 0 0 0 0 -1.7799 -0.6230 1.6763 H 0 0 0 0 0 0 -0.8119 0.7264 2.2640 H 0 0 0 0 0 0 -2.5658 0.7769 2.3988 H 0 0 0 0 0 0 -2.7717 0.8114 -0.1031 H 0 0 0 0 0 0 -1.0478 0.7606 -0.2794 H 0 0 0 0 0 0 -3.9612 2.8135 0.3587 H 0 0 0 0 0 0 -3.9799 5.2865 0.4684 H 0 0 0 0 0 0 -1.8379 6.5414 0.6381 H 0 0 0 0 0 0 0.3001 5.3475 0.7052 H 0 0 0 0 0 0 0.5241 1.6273 0.8034 H 0 0 0 0 0 0 2.0990 1.3449 2.4979 H 0 0 0 0 0 0 3.7314 -0.4597 2.9157 H 0 0 0 0 0 0 5.5229 -0.9198 1.2643 H 0 0 0 0 0 0 4.5671 3.2916 -1.6173 H 0 0 0 0 0 0 4.4125 1.7881 -2.5327 H 0 0 0 0 0 0 2.9849 2.6628 -2.0841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00482797 > 31.5665 > 6.82307e-05 > 1 > ZINC00482797-877 $$$$ ZINC00482802 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.4737 4.9533 0.0937 C 0 0 0 0 0 0 3.4486 3.8335 0.0985 C 0 0 0 0 0 0 3.8445 2.5354 0.4797 C 0 0 0 0 0 0 2.9162 1.4781 0.4919 C 0 0 0 0 0 0 1.5724 1.7056 0.1141 C 0 0 0 0 0 0 1.1773 3.0083 -0.2572 C 0 0 0 0 0 0 2.1043 4.0718 -0.2712 C 0 0 0 0 0 0 1.6433 5.4582 -0.6849 C 0 0 0 0 0 0 0.5702 0.6977 0.1183 N 0 0 0 0 0 0 0.7004 -0.6391 0.1574 C 0 0 0 0 0 0 1.7647 -1.2500 0.0860 O 0 0 0 0 0 0 -0.6019 -1.3891 0.1833 C 0 0 0 0 0 0 -1.7090 -0.9075 0.9154 C 0 0 0 0 0 0 -2.9126 -1.6374 0.9381 C 0 0 0 0 0 0 -3.0400 -2.8647 0.2475 C 0 0 0 0 0 0 -1.9223 -3.3540 -0.4874 C 0 0 0 0 0 0 -0.7171 -2.6168 -0.5012 C 0 0 0 0 0 0 -1.9742 -4.6494 -1.2831 C 0 0 0 0 0 0 -4.3316 -3.5829 0.3201 N 0 3 0 0 0 0 -5.3528 -2.9047 0.3765 O 0 0 0 0 0 0 -4.3301 -4.8089 0.3523 O 0 5 0 0 0 0 4.1765 5.7466 0.7797 H 0 0 0 0 0 0 5.4560 4.5953 0.4028 H 0 0 0 0 0 0 4.5725 5.3762 -0.9061 H 0 0 0 0 0 0 4.8667 2.3385 0.7686 H 0 0 0 0 0 0 3.2603 0.5026 0.8014 H 0 0 0 0 0 0 0.1529 3.1983 -0.5420 H 0 0 0 0 0 0 1.8012 6.1705 0.1252 H 0 0 0 0 0 0 2.1977 5.7990 -1.5596 H 0 0 0 0 0 0 0.5828 5.4694 -0.9373 H 0 0 0 0 0 0 -0.3797 1.0206 0.0479 H 0 0 0 0 0 0 -1.6425 0.0124 1.4787 H 0 0 0 0 0 0 -3.7516 -1.2593 1.5052 H 0 0 0 0 0 0 0.1382 -2.9904 -1.0489 H 0 0 0 0 0 0 -1.9669 -5.5091 -0.6121 H 0 0 0 0 0 0 -2.8745 -4.6954 -1.8967 H 0 0 0 0 0 0 -1.1179 -4.7424 -1.9517 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00482802 > 26.4669 > 0.000100268 > 1 > ZINC00482802-878 $$$$ ZINC00482806 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.5699 -7.7297 0.7324 C 0 0 0 0 0 0 4.0388 -6.4956 -0.0109 C 0 0 0 0 0 0 5.1540 -6.5704 -0.8683 C 0 0 0 0 0 0 5.5907 -5.4238 -1.5605 C 0 0 0 0 0 0 4.9161 -4.1980 -1.3881 C 0 0 0 0 0 0 3.8020 -4.1093 -0.5187 C 0 0 0 0 0 0 3.3666 -5.2683 0.1591 C 0 0 0 0 0 0 3.0600 -2.9158 -0.3056 N 0 0 0 0 0 0 3.3887 -1.6410 -0.5740 C 0 0 0 0 0 0 4.4686 -1.2653 -1.0251 O 0 0 0 0 0 0 2.3147 -0.6478 -0.2152 C 0 0 0 0 0 0 0.9990 -0.8952 -0.6708 C 0 0 0 0 0 0 -0.0409 0.0067 -0.3965 C 0 0 0 0 0 0 0.2319 1.1825 0.3197 C 0 0 0 0 0 0 1.5372 1.4720 0.7721 C 0 0 0 0 0 0 2.5902 0.5403 0.5284 C 0 0 0 0 0 0 3.9920 0.8069 1.0846 C 0 0 0 0 0 0 1.7498 2.7479 1.4849 N 0 3 0 0 0 0 0.9274 3.0608 2.3398 O 0 0 0 0 0 0 2.7062 3.4463 1.1652 O 0 5 0 0 0 0 6.7880 -5.5037 -2.4853 C 0 0 0 0 0 0 4.0641 -7.7947 1.7020 H 0 0 0 0 0 0 2.4923 -7.7018 0.8960 H 0 0 0 0 0 0 3.7998 -8.6346 0.1690 H 0 0 0 0 0 0 5.6752 -7.5086 -0.9963 H 0 0 0 0 0 0 5.2675 -3.3375 -1.9375 H 0 0 0 0 0 0 2.5155 -5.2218 0.8226 H 0 0 0 0 0 0 2.1717 -3.0248 0.1543 H 0 0 0 0 0 0 0.7810 -1.7782 -1.2559 H 0 0 0 0 0 0 -1.0425 -0.1919 -0.7511 H 0 0 0 0 0 0 -0.5653 1.8858 0.5152 H 0 0 0 0 0 0 4.5932 1.3399 0.3470 H 0 0 0 0 0 0 3.9679 1.3993 1.9987 H 0 0 0 0 0 0 4.5156 -0.1114 1.3490 H 0 0 0 0 0 0 7.6953 -5.2248 -1.9491 H 0 0 0 0 0 0 6.9157 -6.5135 -2.8763 H 0 0 0 0 0 0 6.6692 -4.8279 -3.3328 H 0 0 0 0 0 0 1 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 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00482806 > 33.3116 > 0.00011465 > 1 > ZINC00482806-879 $$$$ ZINC00483921 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.0272 2.5971 3.8617 C 0 0 0 0 0 0 -3.2894 1.9819 3.9445 C 0 0 0 0 0 0 -3.8818 1.4411 2.7881 C 0 0 0 0 0 0 -3.2201 1.5082 1.5463 C 0 0 0 0 0 0 -1.9442 2.1227 1.4578 C 0 0 0 0 0 0 -1.3602 2.6672 2.6244 C 0 0 0 0 0 0 -1.1734 2.2246 0.1404 C 0 0 1 0 0 0 -1.7256 1.7099 -0.6428 H 0 0 0 0 0 0 -1.0175 3.6510 -0.3711 C 0 0 0 0 0 0 0.1705 4.1122 -0.8169 C 0 0 0 0 0 0 0.3788 5.4909 -1.4149 C 0 0 0 0 0 0 -0.9450 6.1148 -1.8831 C 0 0 0 0 0 0 -2.0209 5.9731 -0.7982 C 0 0 0 0 0 0 -2.2875 4.4969 -0.4458 C 0 0 0 0 0 0 1.3182 3.3565 -0.8096 O 0 0 0 0 0 0 1.3029 2.0845 -0.2922 C 0 0 0 0 0 0 0.1708 1.5129 0.1777 C 0 0 0 0 0 0 0.1736 0.1911 0.7200 C 0 0 0 0 0 0 0.2188 -0.8857 1.1453 N 0 0 0 0 0 0 2.5570 1.5042 -0.3126 N 0 0 0 0 0 0 -4.0096 0.8334 0.1647 Cl 0 0 0 0 0 0 -1.5700 3.0150 4.7474 H 0 0 0 0 0 0 -3.8037 1.9247 4.8929 H 0 0 0 0 0 0 -4.8518 0.9701 2.8513 H 0 0 0 0 0 0 -0.3922 3.1454 2.5722 H 0 0 0 0 0 0 0.8404 6.1205 -0.6536 H 0 0 0 0 0 0 1.0835 5.4280 -2.2447 H 0 0 0 0 0 0 -1.2820 5.6221 -2.7964 H 0 0 0 0 0 0 -0.7943 7.1651 -2.1350 H 0 0 0 0 0 0 -2.9478 6.4521 -1.1164 H 0 0 0 0 0 0 -1.6952 6.5049 0.0971 H 0 0 0 0 0 0 -2.9367 4.0495 -1.1994 H 0 0 0 0 0 0 -2.8306 4.4512 0.4983 H 0 0 0 0 0 0 2.7419 0.5642 0.0142 H 0 0 0 0 0 0 3.3520 1.9984 -0.6946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00483921 > 7_S_5_17_9_8 > 34.0295 > 7.62899e-05 > 1 > 7_S_5_17_9_8 > 7_S_5_17_9_8 > ZINC00483921-880 $$$$ ZINC00483922 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.0377 2.7070 3.7780 C 0 0 0 0 0 0 3.3289 2.1526 3.8390 C 0 0 0 0 0 0 3.9143 1.6123 2.6788 C 0 0 0 0 0 0 3.2166 1.6190 1.4550 C 0 0 0 0 0 0 1.9109 2.1709 1.3888 C 0 0 0 0 0 0 1.3346 2.7165 2.5588 C 0 0 0 0 0 0 1.1011 2.2064 0.0912 C 0 0 2 0 0 0 1.6373 1.6589 -0.6808 H 0 0 0 0 0 0 0.9234 3.6066 -0.4797 C 0 0 0 0 0 0 -0.2756 4.0400 -0.9230 C 0 0 0 0 0 0 -0.5232 5.4239 -1.4945 C 0 0 0 0 0 0 0.6050 6.4037 -1.1340 C 0 0 0 0 0 0 1.9780 5.7617 -1.3763 C 0 0 0 0 0 0 2.1665 4.4911 -0.5259 C 0 0 0 0 0 0 -1.4161 3.2755 -0.8636 O 0 0 0 0 0 0 -1.3814 2.0292 -0.2870 C 0 0 0 0 0 0 -0.2370 1.4893 0.1909 C 0 0 0 0 0 0 -0.2199 0.1959 0.7975 C 0 0 0 0 0 0 -0.2492 -0.8589 1.2760 N 0 0 0 0 0 0 -2.6311 1.4401 -0.2567 N 0 0 0 0 0 0 4.0001 0.9503 0.0670 Cl 0 0 0 0 0 0 1.5859 3.1248 4.6665 H 0 0 0 0 0 0 3.8710 2.1420 4.7734 H 0 0 0 0 0 0 4.9069 1.1887 2.7250 H 0 0 0 0 0 0 0.3448 3.1494 2.5234 H 0 0 0 0 0 0 -0.6020 5.3284 -2.5778 H 0 0 0 0 0 0 -1.4825 5.8011 -1.1389 H 0 0 0 0 0 0 0.5044 7.3197 -1.7174 H 0 0 0 0 0 0 0.5199 6.6932 -0.0855 H 0 0 0 0 0 0 2.0725 5.5085 -2.4334 H 0 0 0 0 0 0 2.7751 6.4745 -1.1609 H 0 0 0 0 0 0 2.4191 4.7727 0.4970 H 0 0 0 0 0 0 3.0094 3.9148 -0.9095 H 0 0 0 0 0 0 -2.8028 0.5151 0.1168 H 0 0 0 0 0 0 -3.4362 1.9092 -0.6491 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00483922 > 7_R_5_17_9_8 > 33.7965 > 8.76244e-05 > 1 > 7_R_5_17_9_8 > 7_R_5_17_9_8 > ZINC00483922-881 $$$$ ZINC00484450 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.8715 0.1497 -1.0492 C 0 0 0 0 0 0 -5.3576 1.4923 -0.5212 C 0 0 0 0 0 0 -4.0591 1.5963 0.0649 C 0 0 0 0 0 0 -3.5878 2.8583 0.4950 C 0 0 0 0 0 0 -4.3752 4.0109 0.3476 C 0 0 0 0 0 0 -5.6578 3.9074 -0.2130 C 0 0 0 0 0 0 -6.1686 2.6608 -0.6344 C 0 0 0 0 0 0 -7.5414 2.6297 -1.1783 N 0 3 0 0 0 0 -7.8513 3.5059 -1.9793 O 0 0 0 0 0 0 -8.3113 1.7624 -0.7788 O 0 5 0 0 0 0 -3.1754 0.3963 0.2834 C 0 0 0 0 0 0 -3.6263 -0.6374 0.7722 O 0 0 0 0 0 0 -1.9129 0.5670 -0.1430 N 0 0 0 0 0 0 -0.8088 -0.3264 -0.0926 C 0 0 0 0 0 0 -0.7569 -1.4657 0.7585 C 0 0 0 0 0 0 0.3786 -2.3048 0.7751 C 0 0 0 0 0 0 1.4582 -1.9845 -0.0636 C 0 0 0 0 0 0 1.4198 -0.8699 -0.8894 C 0 0 0 0 0 0 0.2992 -0.0226 -0.9197 C 0 0 0 0 0 0 2.6865 -0.7299 -1.6885 C 0 0 0 0 0 0 3.4523 -2.0435 -1.3984 C 0 0 0 0 0 0 2.7540 -2.7348 -0.2025 C 0 0 0 0 0 0 -6.3799 -0.3964 -0.2536 H 0 0 0 0 0 0 -6.5671 0.2712 -1.8789 H 0 0 0 0 0 0 -5.0697 -0.4801 -1.4338 H 0 0 0 0 0 0 -2.6168 2.9480 0.9628 H 0 0 0 0 0 0 -4.0054 4.9701 0.6814 H 0 0 0 0 0 0 -6.2712 4.7920 -0.3098 H 0 0 0 0 0 0 -1.7490 1.4449 -0.6068 H 0 0 0 0 0 0 -1.5760 -1.7150 1.4161 H 0 0 0 0 0 0 0.4131 -3.1704 1.4204 H 0 0 0 0 0 0 0.2947 0.8382 -1.5720 H 0 0 0 0 0 0 2.4767 -0.6012 -2.7509 H 0 0 0 0 0 0 3.2423 0.1386 -1.3337 H 0 0 0 0 0 0 3.3562 -2.6929 -2.2695 H 0 0 0 0 0 0 4.5188 -1.8869 -1.2350 H 0 0 0 0 0 0 3.3342 -2.6239 0.7142 H 0 0 0 0 0 0 2.5826 -3.7968 -0.3815 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 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00484450 > 43.6103 > 7.11123e-05 > 1 > ZINC00484450-882 $$$$ ZINC00484452 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.3702 3.4148 -1.0968 C 0 0 0 0 0 0 1.2899 2.0041 -0.5334 C 0 0 0 0 0 0 0.0377 1.3503 -0.5623 C 0 0 0 0 0 0 -0.1095 0.0293 -0.0907 C 0 0 0 0 0 0 1.0157 -0.6362 0.4427 C 0 0 0 0 0 0 2.2665 0.0089 0.4791 C 0 0 0 0 0 0 2.4254 1.3299 0.0004 C 0 0 0 0 0 0 3.7668 1.9497 0.0758 N 0 3 0 0 0 0 4.7380 1.2156 -0.0792 O 0 0 0 0 0 0 3.8558 3.1487 0.3177 O 0 5 0 0 0 0 -1.4603 -0.6290 -0.1247 C 0 0 0 0 0 0 -2.4803 0.0431 0.0135 O 0 0 0 0 0 0 -1.4304 -1.9435 -0.4018 N 0 0 0 0 0 0 -2.4995 -2.8765 -0.4847 C 0 0 0 0 0 0 -2.2231 -4.1194 -1.1103 C 0 0 0 0 0 0 -3.2174 -5.1155 -1.2229 C 0 0 0 0 0 0 -4.4895 -4.8481 -0.6921 C 0 0 0 0 0 0 -4.7679 -3.6393 -0.0697 C 0 0 0 0 0 0 -3.7920 -2.6356 0.0519 C 0 0 0 0 0 0 -6.1886 -3.5831 0.4204 C 0 0 0 0 0 0 -6.7124 -5.0226 0.1981 C 0 0 0 0 0 0 -5.6881 -5.7565 -0.7008 C 0 0 0 0 0 0 1.4789 4.1411 -0.2906 H 0 0 0 0 0 0 2.2189 3.5175 -1.7737 H 0 0 0 0 0 0 0.4715 3.6728 -1.6578 H 0 0 0 0 0 0 -0.8300 1.8627 -0.9565 H 0 0 0 0 0 0 0.9291 -1.6361 0.8436 H 0 0 0 0 0 0 3.1193 -0.5106 0.8930 H 0 0 0 0 0 0 -0.5151 -2.3022 -0.6142 H 0 0 0 0 0 0 -1.2431 -4.3199 -1.5176 H 0 0 0 0 0 0 -3.0049 -6.0584 -1.7051 H 0 0 0 0 0 0 -4.0468 -1.7135 0.5527 H 0 0 0 0 0 0 -6.2377 -3.2817 1.4673 H 0 0 0 0 0 0 -6.7460 -2.8608 -0.1771 H 0 0 0 0 0 0 -6.7404 -5.5271 1.1647 H 0 0 0 0 0 0 -7.7257 -5.0483 -0.2035 H 0 0 0 0 0 0 -6.0570 -5.8554 -1.7223 H 0 0 0 0 0 0 -5.4408 -6.7482 -0.3205 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 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00484452 > 39.3392 > 6.78732e-05 > 1 > ZINC00484452-883 $$$$ ZINC00485045 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.8864 9.2804 4.7453 C 0 0 0 0 0 0 -0.5527 9.5430 4.3780 C 0 0 0 0 0 0 0.1615 8.6029 3.6107 C 0 0 0 0 0 0 -0.4533 7.4001 3.2109 C 0 0 0 0 0 0 -1.7952 7.1351 3.5782 C 0 0 0 0 0 0 -2.5058 8.0801 4.3455 C 0 0 0 0 0 0 -2.4087 6.0008 3.2054 N 0 0 0 0 0 0 0.4746 6.2496 2.2408 S 0 0 0 0 0 0 -0.3635 6.4051 0.6975 C 0 0 0 0 0 0 -1.1005 5.3460 0.1094 C 0 0 0 0 0 0 -1.3613 3.9517 0.4521 C 0 0 0 0 0 0 -2.1778 3.3597 -0.4862 C 0 0 0 0 0 0 -2.6444 4.3965 -1.8010 S 0 0 0 0 0 0 -1.7282 5.7245 -1.1153 C 0 0 0 0 0 0 -1.6542 6.9418 -1.7224 N 0 0 0 0 0 0 -0.8985 7.7992 -1.0443 C 0 0 0 0 0 0 -0.2560 7.6077 0.1013 N 0 0 0 0 0 0 -2.6397 1.9393 -0.4383 C 0 0 0 0 0 0 -1.7811 1.0877 0.5111 C 0 0 0 0 0 0 -1.5165 1.8248 1.8362 C 0 0 0 0 0 0 -0.8075 3.1771 1.6231 C 0 0 0 0 0 0 -2.4374 10.0015 5.3313 H 0 0 0 0 0 0 -0.0778 10.4653 4.6802 H 0 0 0 0 0 0 1.1821 8.8046 3.3210 H 0 0 0 0 0 0 -3.5313 7.8966 4.6304 H 0 0 0 0 0 0 -1.8601 5.2540 2.8018 H 0 0 0 0 0 0 -3.2831 5.7261 3.6269 H 0 0 0 0 0 0 -0.7940 8.7811 -1.4822 H 0 0 0 0 0 0 -2.6306 1.5044 -1.4384 H 0 0 0 0 0 0 -3.6776 1.9194 -0.1043 H 0 0 0 0 0 0 -2.2583 0.1237 0.6898 H 0 0 0 0 0 0 -0.8233 0.8756 0.0338 H 0 0 0 0 0 0 -2.4744 2.0017 2.3272 H 0 0 0 0 0 0 -0.9360 1.2011 2.5170 H 0 0 0 0 0 0 0.2549 2.9941 1.4559 H 0 0 0 0 0 0 -0.8668 3.7498 2.5471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00485045 > -34.2666 > 9.90257e-05 > 1 > ZINC00485045-884 $$$$ ZINC00485084 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.1448 11.7512 -0.4035 C 0 0 0 0 0 0 1.0486 10.2431 -0.3005 C 0 0 0 0 0 0 2.1204 9.5021 0.2317 C 0 0 0 0 0 0 2.0436 8.0978 0.3318 C 0 0 0 0 0 0 0.8634 7.4289 -0.0895 C 0 0 0 0 0 0 -0.2054 8.1734 -0.6467 C 0 0 0 0 0 0 -0.1083 9.5762 -0.7448 C 0 0 0 0 0 0 -1.4730 7.4857 -1.1253 C 0 0 0 0 0 0 0.7457 6.0172 -0.0406 N 0 0 0 0 0 0 0.7243 5.2567 1.0640 C 0 0 0 0 0 0 0.8232 5.6901 2.2098 O 0 0 0 0 0 0 0.4849 3.7949 0.8197 C 0 0 0 0 0 0 1.0278 3.1439 -0.3122 C 0 0 0 0 0 0 0.8062 1.7682 -0.5118 C 0 0 0 0 0 0 0.0497 1.0330 0.4211 C 0 0 0 0 0 0 -0.4885 1.6611 1.5684 C 0 0 0 0 0 0 -0.2584 3.0437 1.7572 C 0 0 0 0 0 0 -1.2759 0.8863 2.5502 N 0 3 0 0 0 0 -1.4211 -0.3166 2.3547 O 0 0 0 0 0 0 -1.7535 1.4808 3.5110 O 0 5 0 0 0 0 3.2459 7.3458 0.8791 C 0 0 0 0 0 0 1.5914 12.0356 -1.3564 H 0 0 0 0 0 0 0.1585 12.2107 -0.3343 H 0 0 0 0 0 0 1.7603 12.1570 0.4000 H 0 0 0 0 0 0 3.0118 10.0159 0.5617 H 0 0 0 0 0 0 -0.9267 10.1470 -1.1591 H 0 0 0 0 0 0 -1.9135 6.8982 -0.3190 H 0 0 0 0 0 0 -2.2192 8.2095 -1.4538 H 0 0 0 0 0 0 -1.2562 6.8232 -1.9630 H 0 0 0 0 0 0 0.4860 5.5570 -0.8960 H 0 0 0 0 0 0 1.6302 3.6876 -1.0265 H 0 0 0 0 0 0 1.2230 1.2721 -1.3771 H 0 0 0 0 0 0 -0.1120 -0.0233 0.2587 H 0 0 0 0 0 0 -0.6557 3.5382 2.6337 H 0 0 0 0 0 0 3.4288 6.4306 0.3168 H 0 0 0 0 0 0 4.1497 7.9524 0.8217 H 0 0 0 0 0 0 3.0828 7.0856 1.9252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00485084 > 10.7143 > 0.000144497 > 1 > ZINC00485084-885 $$$$ ZINC00485402 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.4739 1.7259 0.0400 C 0 0 0 0 0 0 -0.0658 1.1681 0.0387 C 0 0 0 0 0 0 0.9761 1.8801 0.6625 C 0 0 0 0 0 0 2.2906 1.3703 0.6692 C 0 0 0 0 0 0 2.5670 0.1372 0.0219 C 0 0 0 0 0 0 1.5141 -0.5903 -0.5855 C 0 0 0 0 0 0 0.2047 -0.0682 -0.5774 C 0 0 0 0 0 0 1.7742 -1.9231 -1.2671 C 0 0 0 0 0 0 3.8646 -0.4311 0.0304 N 0 0 0 0 0 0 4.9364 0.0335 -0.6289 C 0 0 0 0 0 0 4.9879 1.1256 -1.1911 O 0 0 0 0 0 0 6.1531 -0.8457 -0.5564 C 0 0 0 0 0 0 6.0420 -2.2555 -0.5760 C 0 0 0 0 0 0 7.1975 -3.0614 -0.5253 C 0 0 0 0 0 0 8.4847 -2.4781 -0.4642 C 0 0 0 0 0 0 8.5908 -1.0682 -0.4614 C 0 0 0 0 0 0 7.4369 -0.2609 -0.5126 C 0 0 0 0 0 0 9.6942 -3.3255 -0.4106 N 0 3 0 0 0 0 10.7882 -2.7725 -0.3591 O 0 0 0 0 0 0 9.5472 -4.5438 -0.4168 O 0 5 0 0 0 0 3.3717 2.1620 1.3866 C 0 0 0 0 0 0 -2.0107 1.3906 0.9276 H 0 0 0 0 0 0 -1.4600 2.8162 0.0374 H 0 0 0 0 0 0 -2.0250 1.3960 -0.8412 H 0 0 0 0 0 0 0.7638 2.8236 1.1441 H 0 0 0 0 0 0 -0.5985 -0.6155 -1.0491 H 0 0 0 0 0 0 2.5330 -1.8110 -2.0422 H 0 0 0 0 0 0 2.1186 -2.6616 -0.5435 H 0 0 0 0 0 0 0.8718 -2.3113 -1.7398 H 0 0 0 0 0 0 3.9520 -1.3491 0.4303 H 0 0 0 0 0 0 5.0752 -2.7328 -0.6454 H 0 0 0 0 0 0 7.0955 -4.1373 -0.5409 H 0 0 0 0 0 0 9.5639 -0.5991 -0.4244 H 0 0 0 0 0 0 7.5362 0.8165 -0.5194 H 0 0 0 0 0 0 3.9579 2.7346 0.6677 H 0 0 0 0 0 0 2.9388 2.8623 2.1009 H 0 0 0 0 0 0 4.0435 1.5041 1.9374 H 0 0 0 0 0 0 1 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 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00485402 > 15.1023 > 5.62396e-05 > 1 > ZINC00485402-886 $$$$ ZINC00485689 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.2831 5.2065 4.4256 C 0 0 0 0 0 0 -0.1494 4.4890 3.0787 C 0 0 0 0 0 0 0.2942 3.0240 3.2391 C 0 0 0 0 0 0 0.4200 2.3478 1.9435 N 0 0 0 0 0 0 -0.5784 1.7069 1.3277 C 0 0 0 0 0 0 -1.7368 1.5818 1.7235 O 0 0 0 0 0 0 -0.0648 1.1194 0.0289 C 0 0 1 0 0 0 -0.0175 0.0324 0.1031 H 0 0 0 0 0 0 -0.8194 1.5525 -1.2500 C 0 0 0 0 0 0 0.0530 1.6179 -2.4647 C 0 0 0 0 0 0 -0.3050 1.6995 -3.8746 C 0 0 0 0 0 0 -1.5205 1.7500 -4.5968 C 0 0 0 0 0 0 -1.5297 1.8287 -6.0051 C 0 0 0 0 0 0 -0.3182 1.8589 -6.7239 C 0 0 0 0 0 0 0.9077 1.8102 -6.0345 C 0 0 0 0 0 0 0.9017 1.7316 -4.6308 C 0 0 0 0 0 0 1.8971 1.6707 -3.6775 N 0 0 0 0 0 0 2.8866 1.6813 -3.8803 H 0 0 0 0 0 0 1.4044 1.6023 -2.3875 C 0 0 0 0 0 0 2.1829 1.5318 -1.0877 C 0 0 0 0 0 0 1.2908 1.6574 0.0656 N 0 0 0 0 0 0 1.5435 2.3148 1.2083 C 0 0 0 0 0 0 2.6195 2.8294 1.5099 O 0 0 0 0 0 0 -0.5980 6.2410 4.2856 H 0 0 0 0 0 0 -1.0224 4.7183 5.0613 H 0 0 0 0 0 0 0.6660 5.2189 4.9624 H 0 0 0 0 0 0 0.5680 5.0277 2.4575 H 0 0 0 0 0 0 -1.1063 4.5314 2.5558 H 0 0 0 0 0 0 -0.4203 2.4856 3.8650 H 0 0 0 0 0 0 1.2471 2.9798 3.7700 H 0 0 0 0 0 0 -1.6446 0.8655 -1.4387 H 0 0 0 0 0 0 -1.2638 2.5402 -1.1196 H 0 0 0 0 0 0 -2.4556 1.7283 -4.0573 H 0 0 0 0 0 0 -2.4708 1.8665 -6.5347 H 0 0 0 0 0 0 -0.3298 1.9196 -7.8023 H 0 0 0 0 0 0 1.8393 1.8335 -6.5797 H 0 0 0 0 0 0 2.9331 2.3248 -1.0798 H 0 0 0 0 0 0 2.7132 0.5807 -1.0304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 22 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 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 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 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00485689 > 7_R_21_5_9_8 > 4.53048 > 8.14011e-05 > 1 > 7_R_21_5_9_8 > 7_R_21_5_9_8 > ZINC00485689-887 $$$$ ZINC00486064 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.2083 4.9455 3.6463 C 0 0 0 0 0 0 -0.0576 4.4004 3.2253 C 0 0 0 0 0 0 0.2675 2.9199 3.3135 C 0 0 0 0 0 0 0.4371 2.3174 1.9794 N 0 0 0 0 0 0 -0.5652 1.7141 1.3303 C 0 0 0 0 0 0 -1.7259 1.5713 1.7129 O 0 0 0 0 0 0 -0.0473 1.1867 0.0142 C 0 0 1 0 0 0 0.0194 0.0989 0.0552 H 0 0 0 0 0 0 -0.8118 1.6352 -1.2506 C 0 0 0 0 0 0 0.0504 1.6740 -2.4713 C 0 0 0 0 0 0 -0.3153 1.7077 -3.8810 C 0 0 0 0 0 0 -1.5345 1.7264 -4.5984 C 0 0 0 0 0 0 -1.5508 1.7593 -6.0085 C 0 0 0 0 0 0 -0.3427 1.7743 -6.7337 C 0 0 0 0 0 0 0.8866 1.7562 -6.0491 C 0 0 0 0 0 0 0.8876 1.7231 -4.6436 C 0 0 0 0 0 0 1.8878 1.6997 -3.6935 N 0 0 0 0 0 0 2.8761 1.7106 -3.9022 H 0 0 0 0 0 0 1.4017 1.6697 -2.3994 C 0 0 0 0 0 0 2.1888 1.6512 -1.1028 C 0 0 0 0 0 0 1.3006 1.7427 0.0674 N 0 0 0 0 0 0 1.5953 2.3298 1.2603 C 0 0 0 0 0 0 3.0760 2.9672 1.7175 S 0 0 0 0 0 0 -1.3846 6.0081 3.5634 H 0 0 0 0 0 0 -1.9924 4.3398 4.0782 H 0 0 0 0 0 0 0.7034 5.0399 2.7984 H 0 0 0 0 0 0 -0.5290 2.4072 3.8570 H 0 0 0 0 0 0 1.1588 2.7862 3.9279 H 0 0 0 0 0 0 -1.6535 0.9651 -1.4271 H 0 0 0 0 0 0 -1.2319 2.6328 -1.1155 H 0 0 0 0 0 0 -2.4669 1.7159 -4.0540 H 0 0 0 0 0 0 -2.4945 1.7736 -6.5345 H 0 0 0 0 0 0 -0.3598 1.7999 -7.8135 H 0 0 0 0 0 0 1.8155 1.7679 -6.5994 H 0 0 0 0 0 0 2.8947 2.4820 -1.1402 H 0 0 0 0 0 0 2.7708 0.7308 -1.0428 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 22 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 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 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 31 1 0 0 0 13 14 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 15 34 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 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00486064 > 7_R_21_5_9_8 > 9.69045 > 8.20686e-05 > 1 > 7_R_21_5_9_8 > 7_R_21_5_9_8 > ZINC00486064-888 $$$$ ZINC00486129 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5379 -2.5020 6.3067 C 0 0 0 0 0 0 0.1640 -3.0828 5.9485 C 0 0 0 0 0 0 0.0778 -3.3477 4.5559 O 0 0 0 0 0 0 -0.3628 -2.3987 3.7055 C 0 0 0 0 0 0 -0.7077 -1.2717 4.0615 O 0 0 0 0 0 0 -0.3764 -2.8505 2.2822 C 0 0 0 0 0 0 -0.2362 -4.1342 1.7730 C 0 0 0 0 0 0 -0.2498 -4.0566 0.3688 N 0 0 0 0 0 0 -0.5043 -2.7987 -0.0505 C 0 0 0 0 0 0 -0.5134 -2.0278 1.1145 C 0 0 0 0 0 0 -0.6186 -0.6147 1.0741 C 0 0 0 0 0 0 -0.7168 0.0225 -0.1746 C 0 0 0 0 0 0 -0.7673 -0.7527 -1.3463 C 0 0 0 0 0 0 -0.7068 -2.1406 -1.3058 C 0 0 0 0 0 0 -0.9273 -2.5490 -2.6420 C 0 0 0 0 0 0 -1.0056 -1.4011 -3.4028 C 0 0 0 0 0 0 -0.9169 -0.2588 -2.6242 O 0 0 0 0 0 0 -1.1644 -3.9527 -3.1319 C 0 0 0 0 0 0 -0.7938 1.3806 -0.2647 O 0 0 0 0 0 0 0.0799 -5.1055 -0.5746 C 0 0 0 0 0 0 -0.0569 -5.4534 2.4673 C 0 0 0 0 0 0 2.3395 -3.1788 6.0107 H 0 0 0 0 0 0 1.7029 -1.5459 5.8089 H 0 0 0 0 0 0 1.6191 -2.3348 7.3806 H 0 0 0 0 0 0 -0.6358 -2.4159 6.2750 H 0 0 0 0 0 0 0.0177 -4.0231 6.4801 H 0 0 0 0 0 0 -0.6032 -0.0154 1.9711 H 0 0 0 0 0 0 -1.1755 -1.2145 -4.4535 H 0 0 0 0 0 0 -1.8366 -4.4888 -2.4650 H 0 0 0 0 0 0 -1.6638 -3.9121 -4.1002 H 0 0 0 0 0 0 -0.2365 -4.4998 -3.2858 H 0 0 0 0 0 0 -0.8783 1.6419 -1.1700 H 0 0 0 0 0 0 -0.8222 -5.5946 -0.9352 H 0 0 0 0 0 0 0.6896 -4.7034 -1.3802 H 0 0 0 0 0 0 0.6964 -5.8604 -0.0889 H 0 0 0 0 0 0 -0.4132 -6.2853 1.8609 H 0 0 0 0 0 0 0.9927 -5.6258 2.7059 H 0 0 0 0 0 0 -0.6252 -5.4906 3.3961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 20 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 19 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 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 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 END > ZINC00486129 > 44.8542 > 7.34123e-05 > 1 > ZINC00486129-889 $$$$ ZINC00486185 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.8552 1.5988 -1.3920 C 0 0 0 0 0 0 -0.0327 1.1740 -0.1633 C 0 0 0 0 0 0 -0.6394 1.6363 1.0997 N 0 0 0 0 0 0 -1.5104 0.8960 1.7952 C 0 0 0 0 0 0 -1.9152 -0.2333 1.5222 O 0 0 0 0 0 0 -1.9644 1.6798 3.0025 C 0 0 1 0 0 0 -2.9953 2.0066 2.8608 H 0 0 0 0 0 0 -1.8007 0.9865 4.3729 C 0 0 0 0 0 0 -1.6168 1.9536 5.4981 C 0 0 0 0 0 0 -1.7610 1.7635 6.9353 C 0 0 0 0 0 0 -2.0952 0.6727 7.7719 C 0 0 0 0 0 0 -2.1513 0.8191 9.1737 C 0 0 0 0 0 0 -1.8732 2.0647 9.7708 C 0 0 0 0 0 0 -1.5377 3.1690 8.9656 C 0 0 0 0 0 0 -1.4859 3.0087 7.5699 C 0 0 0 0 0 0 -1.1980 3.8618 6.5245 N 0 0 0 0 0 0 -0.9490 4.8350 6.6316 H 0 0 0 0 0 0 -1.2736 3.2457 5.2890 C 0 0 0 0 0 0 -1.0146 3.8512 3.9224 C 0 0 0 0 0 0 -1.0830 2.8336 2.8612 N 0 0 0 0 0 0 -0.3789 2.8350 1.6954 C 0 0 0 0 0 0 0.6236 4.0571 1.1403 S 0 0 0 0 0 0 -0.9236 2.6841 -1.4746 H 0 0 0 0 0 0 -0.3953 1.2299 -2.3094 H 0 0 0 0 0 0 -1.8689 1.1983 -1.3502 H 0 0 0 0 0 0 0.0505 0.0853 -0.1525 H 0 0 0 0 0 0 0.9948 1.5271 -0.2604 H 0 0 0 0 0 0 -2.6720 0.3631 4.5747 H 0 0 0 0 0 0 -0.9364 0.3211 4.3694 H 0 0 0 0 0 0 -2.3099 -0.2872 7.3266 H 0 0 0 0 0 0 -2.4086 -0.0287 9.7924 H 0 0 0 0 0 0 -1.9170 2.1723 10.8447 H 0 0 0 0 0 0 -1.3232 4.1259 9.4173 H 0 0 0 0 0 0 -0.0349 4.3295 3.9596 H 0 0 0 0 0 0 -1.7513 4.6305 3.7233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00486185 > 6_R_20_4_8_7 > 13.6367 > 6.32834e-05 > 1 > 6_R_20_4_8_7 > 6_R_20_4_8_7 > ZINC00486185-890 $$$$ ZINC00487022 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3763 -0.3975 -0.3604 C 0 0 0 0 0 0 -2.4002 1.0423 -0.0809 N 0 0 0 0 0 0 -1.2186 1.7187 0.0319 C 0 0 0 0 0 0 0.0226 1.0418 0.1647 C 0 0 0 0 0 0 1.2343 1.7526 0.2583 C 0 0 0 0 0 0 1.2322 3.1569 0.2247 C 0 0 0 0 0 0 0.0126 3.8462 0.1071 C 0 0 0 0 0 0 -1.2067 3.1361 0.0160 C 0 0 0 0 0 0 -2.4846 3.8824 -0.0764 C 0 0 0 0 0 0 -2.5099 5.1151 -0.1522 O 0 0 0 0 0 0 -3.7278 3.0664 -0.0437 C 0 0 0 0 0 0 -3.6364 1.7050 -0.0240 C 0 0 0 0 0 0 -4.8162 0.9786 0.0483 N 0 0 0 0 0 0 -5.0367 3.7530 0.0431 C 0 0 0 0 0 0 -5.7519 3.7579 1.2587 C 0 0 0 0 0 0 -6.9928 4.4165 1.3382 C 0 0 0 0 0 0 -7.5197 5.0737 0.2088 C 0 0 0 0 0 0 -6.8056 5.0815 -1.0161 C 0 0 0 0 0 0 -5.5638 4.4185 -1.0838 C 0 0 0 0 0 0 -7.2462 5.6986 -2.1664 O 0 0 0 0 0 0 -8.4631 6.4278 -2.1120 C 0 0 0 0 0 0 -2.2014 -0.9598 0.5571 H 0 0 0 0 0 0 -3.3016 -0.7572 -0.8086 H 0 0 0 0 0 0 -1.5932 -0.6462 -1.0772 H 0 0 0 0 0 0 0.0760 -0.0345 0.2085 H 0 0 0 0 0 0 2.1673 1.2173 0.3581 H 0 0 0 0 0 0 2.1606 3.7056 0.2963 H 0 0 0 0 0 0 0.0127 4.9274 0.0924 H 0 0 0 0 0 0 -4.8384 -0.0163 0.2099 H 0 0 0 0 0 0 -5.7093 1.4534 0.0981 H 0 0 0 0 0 0 -5.3459 3.2585 2.1272 H 0 0 0 0 0 0 -7.5405 4.4221 2.2692 H 0 0 0 0 0 0 -8.4733 5.5685 0.3092 H 0 0 0 0 0 0 -5.0107 4.4240 -2.0118 H 0 0 0 0 0 0 -9.3065 5.7780 -1.8752 H 0 0 0 0 0 0 -8.4114 7.2359 -1.3810 H 0 0 0 0 0 0 -8.6568 6.8769 -3.0860 H 0 0 0 0 0 0 1 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 2 0 0 0 11 14 1 0 0 0 12 13 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 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00487022 > 41.2101 > 8.85404e-05 > 1 > ZINC00487022-891 $$$$ ZINC00487312 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.6424 2.4701 -2.1776 C 0 0 0 0 0 0 1.4751 2.7970 -3.2657 C 0 0 0 0 0 0 2.7878 2.2919 -3.3215 C 0 0 0 0 0 0 3.2610 1.4587 -2.2923 C 0 0 0 0 0 0 2.4259 1.1356 -1.2048 C 0 0 0 0 0 0 1.1113 1.6467 -1.1263 C 0 0 0 0 0 0 0.2635 1.2676 0.0366 C 0 0 0 0 0 0 -0.6340 1.9331 0.6541 N 0 0 0 0 0 0 -0.8836 3.2814 0.3929 C 0 0 0 0 0 0 0.1117 4.2702 0.5544 C 0 0 0 0 0 0 -0.1769 5.6217 0.2865 C 0 0 0 0 0 0 -1.4678 6.0175 -0.1331 C 0 0 0 0 0 0 -2.4653 5.0242 -0.2675 C 0 0 0 0 0 0 -2.1774 3.6722 -0.0004 C 0 0 0 0 0 0 -1.7435 7.3187 -0.3975 N 0 0 0 0 0 0 -0.8428 8.4418 -0.1549 C 0 0 0 0 0 0 -1.6722 9.7120 -0.3350 C 0 0 0 0 0 0 -2.7470 9.2858 -1.3237 C 0 0 0 0 0 0 -2.9937 7.8234 -0.9575 C 0 0 0 0 0 0 3.6055 2.5996 -4.3671 O 0 0 0 0 0 0 -0.3660 2.8568 -2.1583 H 0 0 0 0 0 0 1.0923 3.4334 -4.0498 H 0 0 0 0 0 0 4.2672 1.0674 -2.3371 H 0 0 0 0 0 0 2.8078 0.4954 -0.4225 H 0 0 0 0 0 0 0.4590 0.2559 0.4019 H 0 0 0 0 0 0 1.1048 3.9968 0.8785 H 0 0 0 0 0 0 0.6137 6.3455 0.4070 H 0 0 0 0 0 0 -3.4681 5.2822 -0.5692 H 0 0 0 0 0 0 -2.9560 2.9309 -0.1034 H 0 0 0 0 0 0 -0.4045 8.4007 0.8434 H 0 0 0 0 0 0 -0.0312 8.4086 -0.8834 H 0 0 0 0 0 0 -1.0809 10.5603 -0.6807 H 0 0 0 0 0 0 -2.1340 9.9862 0.6145 H 0 0 0 0 0 0 -2.3574 9.3492 -2.3406 H 0 0 0 0 0 0 -3.6491 9.8956 -1.2683 H 0 0 0 0 0 0 -3.3073 7.2494 -1.8307 H 0 0 0 0 0 0 -3.7766 7.7459 -0.2013 H 0 0 0 0 0 0 3.2098 3.1734 -5.0046 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 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 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00487312 > 20.4088 > 0.000118193 > 1 > ZINC00487312-892 $$$$ ZINC00487650 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.3927 7.7902 3.3354 C 0 0 0 0 0 0 -0.3540 8.0990 2.0307 C 0 0 0 0 0 0 0.5625 8.5199 0.9581 N 0 3 0 0 0 0 0.7304 9.8221 0.6732 C 0 0 0 0 0 0 1.8800 10.0671 -0.6080 S 0 0 0 0 0 0 2.1255 8.3501 -0.7316 C 0 0 0 0 0 0 1.3487 7.6690 0.1744 C 0 0 0 0 0 0 1.3597 6.1945 0.2291 C 0 0 0 0 0 0 2.4484 5.5066 0.6520 C 0 0 0 0 0 0 2.5226 4.1349 0.6867 O 0 0 0 0 0 0 1.4585 3.3741 0.2643 C 0 0 0 0 0 0 1.5641 1.9699 0.3155 C 0 0 0 0 0 0 0.4953 1.1585 -0.1109 C 0 0 0 0 0 0 -0.6889 1.7503 -0.5926 C 0 0 0 0 0 0 -0.8007 3.1538 -0.6458 C 0 0 0 0 0 0 0.2724 3.9670 -0.2174 C 0 0 0 0 0 0 0.1847 5.4409 -0.2588 C 0 0 0 0 0 0 -0.8131 6.0363 -0.6690 O 0 0 0 0 0 0 0.6202 -0.1974 -0.0524 O 0 0 0 0 0 0 3.7312 6.1380 1.1631 C 0 0 0 0 0 0 1.1044 6.9733 3.2091 H 0 0 0 0 0 0 0.9408 8.6591 3.7015 H 0 0 0 0 0 0 -0.3063 7.4917 4.1181 H 0 0 0 0 0 0 -1.0918 8.8861 2.1951 H 0 0 0 0 0 0 -0.9153 7.2271 1.6956 H 0 0 0 0 0 0 0.2218 10.6310 1.1696 H 0 0 0 0 0 0 2.8140 7.9552 -1.4684 H 0 0 0 0 0 0 2.4702 1.5101 0.6834 H 0 0 0 0 0 0 -1.5163 1.1386 -0.9232 H 0 0 0 0 0 0 -1.7126 3.6013 -1.0169 H 0 0 0 0 0 0 -0.1338 -0.6794 -0.3578 H 0 0 0 0 0 0 4.3484 5.3911 1.6654 H 0 0 0 0 0 0 4.3154 6.5495 0.3401 H 0 0 0 0 0 0 3.5244 6.9305 1.8827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 3 1 M END > ZINC00487650 > 27.7812 > 7.45072e-05 > 1 > ZINC00487650-893 $$$$ ZINC00487938 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1538 -0.0066 -0.0070 C 0 0 0 0 0 0 0.0188 1.5026 -0.0102 C 0 0 0 0 0 0 1.2102 2.1533 -0.0644 C 0 0 0 0 0 0 1.2069 3.6375 -0.0487 C 0 0 0 0 0 0 2.2502 4.2946 -0.0733 O 0 0 0 0 0 0 -0.1164 4.2994 -0.0072 C 0 0 0 0 0 0 -0.2335 5.7063 -0.0028 C 0 0 0 0 0 0 -1.5041 6.3135 0.0360 C 0 0 0 0 0 0 -2.6760 5.5177 0.0710 C 0 0 0 0 0 0 -2.5441 4.1146 0.0664 C 0 0 0 0 0 0 -1.2762 3.5015 0.0278 C 0 0 0 0 0 0 -1.2041 2.1306 0.0268 O 0 0 0 0 0 0 -3.9567 6.0240 0.1100 O 0 0 0 0 0 0 -4.1199 7.4347 0.1159 C 0 0 0 0 0 0 2.4883 1.4095 -0.0514 C 0 0 0 0 0 0 2.8283 0.5934 1.0501 C 0 0 0 0 0 0 4.0451 -0.1154 1.0574 C 0 0 0 0 0 0 4.9306 -0.0081 -0.0328 C 0 0 0 0 0 0 4.5979 0.8091 -1.1307 C 0 0 0 0 0 0 3.3811 1.5177 -1.1398 C 0 0 0 0 0 0 6.0876 -0.6813 -0.0249 N 0 0 0 0 0 0 0.0272 -0.4098 0.9891 H 0 0 0 0 0 0 -1.1678 -0.2781 -0.3022 H 0 0 0 0 0 0 0.5351 -0.4820 -0.7061 H 0 0 0 0 0 0 0.6537 6.3238 -0.0292 H 0 0 0 0 0 0 -1.5511 7.3918 0.0381 H 0 0 0 0 0 0 -3.4311 3.4990 0.0933 H 0 0 0 0 0 0 -3.6541 7.8863 0.9928 H 0 0 0 0 0 0 -3.7079 7.8875 -0.7869 H 0 0 0 0 0 0 -5.1829 7.6736 0.1482 H 0 0 0 0 0 0 2.1599 0.5088 1.8942 H 0 0 0 0 0 0 4.2891 -0.7379 1.9056 H 0 0 0 0 0 0 5.2688 0.9019 -1.9721 H 0 0 0 0 0 0 3.1385 2.1463 -1.9842 H 0 0 0 0 0 0 6.7950 -0.4935 -0.7204 H 0 0 0 0 0 0 6.4090 -1.1422 0.8139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00487938 > 20.2911 > 8.25991e-05 > 1 > ZINC00487938-894 $$$$ ZINC00491454 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.0650 1.1300 4.8389 C 0 0 0 0 0 0 -3.0792 2.0807 3.6328 C 0 0 0 0 0 0 -1.9922 3.1575 3.7660 C 0 0 0 0 0 0 -2.9280 1.3343 2.3729 C 0 0 0 0 0 0 -2.7667 0.7285 1.3251 C 0 0 0 0 0 0 -2.5337 0.0062 0.0595 C 0 0 1 0 0 0 -2.7409 0.9130 -1.1690 C 0 0 0 0 0 0 -1.1393 -0.6711 0.0229 C 0 0 0 0 0 0 -1.0802 -2.0678 -0.2305 C 0 0 0 0 0 0 0.1380 -2.7649 -0.2618 C 0 0 0 0 0 0 1.3402 -2.0795 -0.0474 C 0 0 0 0 0 0 1.3274 -0.6922 0.1822 C 0 0 0 0 0 0 0.0995 0.0312 0.2122 C 0 0 0 0 0 0 0.1788 1.4336 0.4277 C 0 0 0 0 0 0 1.4127 2.0827 0.6203 C 0 0 0 0 0 0 2.6077 1.3471 0.5976 C 0 0 0 0 0 0 2.5626 -0.0388 0.3764 C 0 0 0 0 0 0 -3.5877 -0.9260 -0.0696 O 0 0 0 0 0 0 -4.3197 2.7481 3.6562 O 0 0 0 0 0 0 -2.1197 0.5902 4.9108 H 0 0 0 0 0 0 -3.1981 1.6774 5.7729 H 0 0 0 0 0 0 -3.8643 0.3898 4.7805 H 0 0 0 0 0 0 -2.0277 3.8707 2.9411 H 0 0 0 0 0 0 -2.1110 3.7249 4.6899 H 0 0 0 0 0 0 -0.9936 2.7181 3.7794 H 0 0 0 0 0 0 -2.6476 0.3390 -2.0918 H 0 0 0 0 0 0 -3.7330 1.3671 -1.1709 H 0 0 0 0 0 0 -2.0178 1.7235 -1.2307 H 0 0 0 0 0 0 -1.9724 -2.6440 -0.4216 H 0 0 0 0 0 0 0.1493 -3.8278 -0.4557 H 0 0 0 0 0 0 2.2736 -2.6229 -0.0730 H 0 0 0 0 0 0 -0.6953 2.0606 0.4528 H 0 0 0 0 0 0 1.4405 3.1503 0.7843 H 0 0 0 0 0 0 3.5560 1.8437 0.7443 H 0 0 0 0 0 0 3.4856 -0.5997 0.3531 H 0 0 0 0 0 0 -3.4538 -1.5972 0.5819 H 0 0 0 0 0 0 -4.8339 2.4631 2.9149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 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 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00491454 > 6_S_18_8_5_7 > -2.88202 > 9.65383e-05 > 1 > 6_S_18_8_5_7 > 6_S_18_8_5_7 > ZINC00491454-895 $$$$ ZINC00492807 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.6780 4.0754 0.2530 C 0 0 0 0 0 0 -3.7000 3.5972 -0.8294 C 0 0 0 0 0 0 -2.3309 3.9691 -0.5313 N 0 0 0 0 0 0 -1.2147 3.1844 -0.3945 C 0 0 0 0 0 0 -0.1246 3.9457 -0.1330 C 0 0 0 0 0 0 -0.6702 5.2642 -0.1318 C 0 0 0 0 0 0 -1.9808 5.2690 -0.3792 N 0 0 0 0 0 0 0.0369 6.5650 0.1084 C 0 0 0 0 0 0 1.2618 3.4066 0.0773 C 0 0 2 0 0 0 1.8830 3.6583 -0.7827 H 0 0 0 0 0 0 1.1662 1.8795 0.1030 C 0 0 0 0 0 0 0.0239 1.1974 -0.1864 C 0 0 0 0 0 0 -1.1645 1.8323 -0.4839 O 0 0 0 0 0 0 -0.1086 -0.1804 -0.2126 N 0 0 0 0 0 0 2.3791 1.1902 0.4130 C 0 0 0 0 0 0 3.3463 0.5901 0.6313 N 0 0 0 0 0 0 1.9092 3.9938 1.3243 C 0 0 0 0 0 0 1.2880 3.8477 2.5842 C 0 0 0 0 0 0 1.8843 4.3936 3.7370 C 0 0 0 0 0 0 3.1054 5.0872 3.6370 C 0 0 0 0 0 0 3.7291 5.2356 2.3834 C 0 0 0 0 0 0 3.1328 4.6912 1.2295 C 0 0 0 0 0 0 -4.4151 3.6642 1.2278 H 0 0 0 0 0 0 -4.6692 5.1627 0.3371 H 0 0 0 0 0 0 -5.6975 3.7682 0.0213 H 0 0 0 0 0 0 -3.9658 4.0228 -1.7974 H 0 0 0 0 0 0 -3.7517 2.5128 -0.9315 H 0 0 0 0 0 0 0.9666 6.6149 -0.4575 H 0 0 0 0 0 0 -0.5776 7.4164 -0.1854 H 0 0 0 0 0 0 0.2843 6.6809 1.1637 H 0 0 0 0 0 0 0.6489 -0.8171 0.0027 H 0 0 0 0 0 0 -0.9968 -0.6170 -0.4198 H 0 0 0 0 0 0 0.3471 3.3221 2.6680 H 0 0 0 0 0 0 1.4042 4.2807 4.6984 H 0 0 0 0 0 0 3.5639 5.5046 4.5219 H 0 0 0 0 0 0 4.6673 5.7664 2.3076 H 0 0 0 0 0 0 3.6232 4.8120 0.2742 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 7 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 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 11 1 0 0 0 9 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 3 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 > ZINC00492807 > 9_S_5_11_17_10 > 39.3993 > 9.99154e-05 > 1 > 9_S_5_11_17_10 > 9_S_5_11_17_10 > ZINC00492807-896 $$$$ ZINC00495239 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.3594 2.1305 0.0915 C 0 0 0 0 0 0 -0.1448 1.4144 0.0676 C 0 0 0 0 0 0 1.0659 2.1459 0.0295 C 0 0 0 0 0 0 1.1188 3.4934 -0.0080 N 0 0 0 0 0 0 -0.0772 4.1475 0.0168 C 0 0 0 0 0 0 -1.3649 3.5389 0.0690 C 0 0 0 0 0 0 -2.4434 4.5280 0.0827 C 0 0 0 0 0 0 -1.9216 5.8546 0.0404 C 0 0 0 0 0 0 -0.1606 5.9034 -0.0161 S 0 0 0 0 0 0 -2.8381 6.9038 0.0481 C 0 0 0 0 0 0 -4.1465 6.6710 0.0929 N 0 0 0 0 0 0 -4.5230 5.3968 0.1293 C 0 0 0 0 0 0 -3.7619 4.3011 0.1273 N 0 0 0 0 0 0 -2.4643 8.1830 0.0113 N 0 0 0 0 0 0 2.4284 1.4677 -0.0234 C 0 0 0 0 0 0 2.8689 1.0839 -1.4471 C 0 0 0 0 0 0 2.2361 -0.2018 -2.0190 C 0 0 0 0 0 0 0.7471 -0.0742 -2.3954 C 0 0 0 0 0 0 -0.2351 -0.6890 -1.3777 C 0 0 0 0 0 0 -0.1811 -0.1063 0.0455 C 0 0 0 0 0 0 -2.3033 1.6059 0.1162 H 0 0 0 0 0 0 -5.5883 5.2250 0.1653 H 0 0 0 0 0 0 -1.4942 8.4513 -0.0279 H 0 0 0 0 0 0 -3.1624 8.9093 0.0151 H 0 0 0 0 0 0 2.4799 0.6158 0.6513 H 0 0 0 0 0 0 3.1580 2.1737 0.3768 H 0 0 0 0 0 0 3.9474 0.9268 -1.4214 H 0 0 0 0 0 0 2.7125 1.9264 -2.1226 H 0 0 0 0 0 0 2.3962 -1.0444 -1.3453 H 0 0 0 0 0 0 2.7861 -0.4523 -2.9273 H 0 0 0 0 0 0 0.5906 -0.5872 -3.3453 H 0 0 0 0 0 0 0.4915 0.9676 -2.5952 H 0 0 0 0 0 0 -0.0933 -1.7694 -1.3292 H 0 0 0 0 0 0 -1.2433 -0.5430 -1.7678 H 0 0 0 0 0 0 0.6677 -0.5207 0.5855 H 0 0 0 0 0 0 -1.0539 -0.4471 0.6043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00495239 > -97.8061 > 9.74032e-05 > 1 > ZINC00495239-897 $$$$ ZINC00495265 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.7099 4.8289 5.4024 C 0 0 0 0 0 0 3.7090 4.7022 6.3849 C 0 0 0 0 0 0 2.8709 3.5705 6.3953 C 0 0 0 0 0 0 3.0308 2.5598 5.4241 C 0 0 0 0 0 0 4.0338 2.6913 4.4406 C 0 0 0 0 0 0 4.8717 3.8232 4.4301 C 0 0 0 0 0 0 2.1136 1.3449 5.4268 C 0 0 0 0 0 0 0.8620 1.5669 4.6733 N 0 0 0 0 0 0 0.8893 1.3596 3.3189 C 0 0 0 0 0 0 1.8642 0.9077 2.7098 O 0 0 0 0 0 0 -0.3651 1.7006 2.5901 C 0 0 0 0 0 0 -0.6741 1.6015 1.2039 C 0 0 0 0 0 0 -1.9273 2.0092 0.9187 C 0 0 0 0 0 0 -2.8101 2.5474 2.3178 S 0 0 0 0 0 0 -1.4124 2.1917 3.3182 C 0 0 0 0 0 0 -1.3333 2.3680 4.6498 N 0 0 0 0 0 0 -2.1279 2.7434 5.1464 H 0 0 0 0 0 0 -0.2185 2.0796 5.3542 C 0 0 0 0 0 0 -0.2230 2.2803 6.5674 O 0 0 0 0 0 0 -2.2950 1.9319 -0.5072 C 0 0 0 0 0 0 -0.9601 1.4915 -1.1677 C 0 0 0 0 0 0 0.0436 1.1614 -0.0230 C 0 0 0 0 0 0 5.3528 5.6971 5.3945 H 0 0 0 0 0 0 3.5828 5.4730 7.1313 H 0 0 0 0 0 0 2.1034 3.4816 7.1516 H 0 0 0 0 0 0 4.1615 1.9258 3.6879 H 0 0 0 0 0 0 5.6380 3.9193 3.6748 H 0 0 0 0 0 0 1.9115 1.0613 6.4614 H 0 0 0 0 0 0 2.6603 0.4874 5.0300 H 0 0 0 0 0 0 -2.6430 2.8940 -0.8847 H 0 0 0 0 0 0 -3.0812 1.1918 -0.6600 H 0 0 0 0 0 0 -0.5655 2.3200 -1.7574 H 0 0 0 0 0 0 -1.0961 0.6517 -1.8498 H 0 0 0 0 0 0 0.2581 0.0929 0.0165 H 0 0 0 0 0 0 0.9902 1.6882 -0.1503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00495265 > 11.9885 > 0.000139435 > 1 > ZINC00495265-898 $$$$ ZINC00495351 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1334 10.5466 0.2885 C 0 0 0 0 0 0 -2.5249 9.9871 0.0881 C 0 0 0 0 0 0 -2.8152 8.7337 0.0029 N 0 0 0 0 0 0 -1.8563 7.8229 0.0914 N 0 0 0 0 0 0 -2.1345 6.4673 0.0069 C 0 0 0 0 0 0 -1.1888 5.5350 0.0874 N 0 0 0 0 0 0 -1.6868 4.2303 -0.0214 C 0 0 0 0 0 0 -3.0523 4.2118 -0.1823 C 0 0 0 0 0 0 -3.7504 5.8084 -0.2115 S 0 0 0 0 0 0 -0.7946 3.0684 0.0537 C 0 0 0 0 0 0 -1.1460 1.7480 0.1899 C 0 0 0 0 0 0 -0.0039 0.9665 0.2156 N 0 0 0 0 0 0 -0.0113 -0.0377 0.3137 H 0 0 0 0 0 0 1.1214 1.7516 0.0900 C 0 0 0 0 0 0 0.6523 3.0963 -0.0183 C 0 0 0 0 0 0 1.6433 4.0994 -0.1670 C 0 0 0 0 0 0 3.0177 3.7844 -0.2010 C 0 0 0 0 0 0 3.4426 2.4479 -0.0877 C 0 0 0 0 0 0 2.4888 1.4249 0.0582 C 0 0 0 0 0 0 -3.6530 10.9690 -0.0197 C 0 0 0 0 0 0 -0.8705 11.2040 -0.5400 H 0 0 0 0 0 0 -1.0951 11.1384 1.2029 H 0 0 0 0 0 0 -0.3507 9.7938 0.3611 H 0 0 0 0 0 0 -0.8894 8.0724 0.2269 H 0 0 0 0 0 0 -3.6934 3.3531 -0.2910 H 0 0 0 0 0 0 -2.1290 1.3081 0.2767 H 0 0 0 0 0 0 1.3355 5.1297 -0.2560 H 0 0 0 0 0 0 3.7473 4.5741 -0.3146 H 0 0 0 0 0 0 4.4970 2.2103 -0.1140 H 0 0 0 0 0 0 2.8084 0.3979 0.1436 H 0 0 0 0 0 0 -3.7255 11.5727 0.8846 H 0 0 0 0 0 0 -3.5003 11.6395 -0.8651 H 0 0 0 0 0 0 -4.6113 10.4672 -0.1622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00495351 > -5.47789 > 0.000169206 > 1 > ZINC00495351-899 $$$$ ZINC00497884 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.8079 -0.7541 -2.4299 C 0 0 0 0 0 0 3.5836 -0.4942 -3.5767 C 0 0 0 0 0 0 4.1143 -1.5637 -4.3223 C 0 0 0 0 0 0 3.8635 -2.8881 -3.9217 C 0 0 0 0 0 0 3.0890 -3.1439 -2.7732 C 0 0 0 0 0 0 2.5621 -2.0817 -2.0053 C 0 0 0 0 0 0 1.7405 -2.4031 -0.8068 C 0 0 0 0 0 0 1.6259 -1.7852 0.3044 N 0 0 0 0 0 0 2.4248 -0.6919 0.6435 C 0 0 0 0 0 0 1.8059 0.5317 0.9634 C 0 0 0 0 0 0 2.5805 1.6533 1.3152 C 0 0 0 0 0 0 3.9902 1.5691 1.3698 C 0 0 0 0 0 0 4.6053 0.3327 1.0717 C 0 0 0 0 0 0 3.8320 -0.7895 0.7192 C 0 0 0 0 0 0 4.7395 2.6475 1.7045 N 0 0 0 0 0 0 4.3484 4.0274 1.4097 C 0 0 0 0 0 0 4.0294 4.7964 2.7020 C 0 0 0 0 0 0 5.2250 4.7524 3.6658 C 0 0 0 0 0 0 5.6550 3.2969 3.9071 C 0 0 0 0 0 0 5.9111 2.5619 2.5795 C 0 0 0 0 0 0 4.8670 -1.3285 -5.4334 O 0 0 0 0 0 0 2.3986 0.0790 -1.8776 H 0 0 0 0 0 0 3.7606 0.5293 -3.8725 H 0 0 0 0 0 0 4.2671 -3.7093 -4.4963 H 0 0 0 0 0 0 2.9087 -4.1681 -2.4798 H 0 0 0 0 0 0 1.1515 -3.3172 -0.9197 H 0 0 0 0 0 0 0.7293 0.6139 0.9380 H 0 0 0 0 0 0 2.0742 2.5729 1.5642 H 0 0 0 0 0 0 5.6796 0.2347 1.0933 H 0 0 0 0 0 0 4.3272 -1.7233 0.4982 H 0 0 0 0 0 0 5.1724 4.5151 0.8868 H 0 0 0 0 0 0 3.5023 4.0639 0.7230 H 0 0 0 0 0 0 3.1525 4.3592 3.1811 H 0 0 0 0 0 0 3.7734 5.8303 2.4686 H 0 0 0 0 0 0 4.9696 5.2339 4.6099 H 0 0 0 0 0 0 6.0581 5.3135 3.2411 H 0 0 0 0 0 0 4.8762 2.7733 4.4635 H 0 0 0 0 0 0 6.5506 3.2679 4.5285 H 0 0 0 0 0 0 6.1739 1.5270 2.7982 H 0 0 0 0 0 0 6.7697 2.9980 2.0669 H 0 0 0 0 0 0 4.9973 -0.4114 -5.6187 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 8 2 0 0 0 7 26 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 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00497884 > 15.0238 > 9.86124e-05 > 1 > ZINC00497884-900 $$$$ ZINC00500205 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3178 1.5765 1.5586 C 0 0 0 0 0 0 0.3905 1.3245 0.2253 C 0 0 0 0 0 0 0.2491 -0.0430 -0.1163 O 0 0 0 0 0 0 0.9160 -0.5435 -1.1749 C 0 0 0 0 0 0 1.6050 0.1595 -1.9178 O 0 0 0 0 0 0 0.7367 -2.0236 -1.3218 C 0 0 0 0 0 0 1.0433 -2.6944 -2.4639 C 0 0 0 0 0 0 0.8369 -4.0657 -2.5385 N 0 0 0 0 0 0 0.2759 -4.7409 -1.4765 C 0 0 0 0 0 0 -0.0668 -4.2418 -0.3405 N 0 0 0 0 0 0 0.1758 -2.8075 -0.1065 C 0 0 1 0 0 0 -0.7952 -2.3596 0.1098 H 0 0 0 0 0 0 1.0374 -2.6804 1.1477 C 0 0 0 0 0 0 2.4066 -3.0234 1.1104 C 0 0 0 0 0 0 3.2055 -2.8926 2.2630 C 0 0 0 0 0 0 2.6370 -2.4197 3.4622 C 0 0 0 0 0 0 1.2713 -2.0839 3.5076 C 0 0 0 0 0 0 0.4728 -2.2169 2.3553 C 0 0 0 0 0 0 3.4004 -2.2852 4.5835 O 0 0 0 0 0 0 0.0907 -6.0675 -1.7270 O 0 0 0 0 0 0 1.5963 -2.0932 -3.7495 C 0 0 0 0 0 0 0.1169 0.9667 2.3514 H 0 0 0 0 0 0 -0.2288 2.6219 1.8538 H 0 0 0 0 0 0 -1.3786 1.3352 1.4914 H 0 0 0 0 0 0 1.4476 1.5815 0.3107 H 0 0 0 0 0 0 -0.0386 1.9478 -0.5603 H 0 0 0 0 0 0 1.0687 -4.5449 -3.3954 H 0 0 0 0 0 0 2.8427 -3.3914 0.1931 H 0 0 0 0 0 0 4.2506 -3.1590 2.2133 H 0 0 0 0 0 0 0.8351 -1.7252 4.4284 H 0 0 0 0 0 0 -0.5742 -1.9563 2.4007 H 0 0 0 0 0 0 4.2967 -2.5556 4.4620 H 0 0 0 0 0 0 -0.2812 -6.3937 -0.9198 H 0 0 0 0 0 0 2.5829 -1.6624 -3.5735 H 0 0 0 0 0 0 1.6957 -2.8328 -4.5443 H 0 0 0 0 0 0 0.9396 -1.3026 -4.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 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 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 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 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 > ZINC00500205 > 11_S_10_6_13_12 > -2.92912 > 9.63921e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC00500205-901 $$$$ ZINC00501131 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8736 1.3544 1.9956 C 0 0 0 0 0 0 1.3357 1.1347 0.5530 C 0 0 0 0 0 0 0.9087 -0.1468 0.1266 O 0 0 0 0 0 0 1.3253 -0.6337 -1.0589 C 0 0 0 0 0 0 2.0180 0.0236 -1.8393 O 0 0 0 0 0 0 0.8697 -2.0411 -1.2964 C 0 0 0 0 0 0 0.8991 -2.6298 -2.5215 C 0 0 0 0 0 0 0.4454 -3.9334 -2.6748 N 0 0 0 0 0 0 -0.0825 -4.6143 -1.5996 C 0 0 0 0 0 0 -0.1791 -4.1873 -0.3891 N 0 0 0 0 0 0 0.3452 -2.8458 -0.0785 C 0 0 1 0 0 0 -0.4922 -2.2691 0.3168 H 0 0 0 0 0 0 1.3754 -2.9964 1.0384 C 0 0 0 0 0 0 2.6464 -3.5454 0.7685 C 0 0 0 0 0 0 3.6033 -3.6707 1.7945 C 0 0 0 0 0 0 3.2997 -3.2496 3.1132 C 0 0 0 0 0 0 2.0251 -2.7104 3.3764 C 0 0 0 0 0 0 1.0676 -2.5862 2.3517 C 0 0 0 0 0 0 4.1736 -3.3312 4.1752 O 0 0 0 0 0 0 5.4606 -3.8829 3.9408 C 0 0 0 0 0 0 -0.5322 -5.8586 -1.9261 O 0 0 0 0 0 0 1.3751 -1.9962 -3.8224 C 0 0 0 0 0 0 -0.2123 1.2984 2.0727 H 0 0 0 0 0 0 1.2978 0.6001 2.6591 H 0 0 0 0 0 0 1.1864 2.3333 2.3585 H 0 0 0 0 0 0 2.4232 1.2050 0.4956 H 0 0 0 0 0 0 0.9199 1.9002 -0.1034 H 0 0 0 0 0 0 0.4747 -4.3521 -3.5921 H 0 0 0 0 0 0 2.8865 -3.8750 -0.2318 H 0 0 0 0 0 0 4.5625 -4.0948 1.5425 H 0 0 0 0 0 0 1.7809 -2.3900 4.3784 H 0 0 0 0 0 0 0.0971 -2.1695 2.5769 H 0 0 0 0 0 0 6.0270 -3.8827 4.8720 H 0 0 0 0 0 0 5.3945 -4.9155 3.5955 H 0 0 0 0 0 0 6.0207 -3.2929 3.2142 H 0 0 0 0 0 0 -0.8447 -6.2023 -1.1013 H 0 0 0 0 0 0 2.4365 -1.7525 -3.7599 H 0 0 0 0 0 0 1.2374 -2.6554 -4.6797 H 0 0 0 0 0 0 0.8253 -1.0756 -4.0223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 21 1 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 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00501131 > 11_S_10_6_13_12 > 3.20802 > 7.5062e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC00501131-902 $$$$ ZINC00501132 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.3797 1.4284 0.7107 C 0 0 0 0 0 0 -0.1008 -0.0385 0.3742 C 0 0 0 0 0 0 -1.3058 -0.7727 0.4969 O 0 0 0 0 0 0 -1.3504 -2.0613 0.1051 C 0 0 0 0 0 0 -0.3545 -2.6666 -0.2984 O 0 0 0 0 0 0 -2.7266 -2.6459 0.2007 C 0 0 0 0 0 0 -2.9651 -3.9837 0.1579 C 0 0 0 0 0 0 -4.2649 -4.4596 0.2694 N 0 0 0 0 0 0 -5.3083 -3.5835 0.4752 C 0 0 0 0 0 0 -5.2352 -2.3002 0.5419 N 0 0 0 0 0 0 -3.9187 -1.6656 0.3547 C 0 0 2 0 0 0 -3.7164 -1.0966 1.2634 H 0 0 0 0 0 0 -4.0408 -0.6728 -0.7989 C 0 0 0 0 0 0 -4.1258 -1.1317 -2.1301 C 0 0 0 0 0 0 -4.2230 -0.2168 -3.1965 C 0 0 0 0 0 0 -4.2401 1.1778 -2.9453 C 0 0 0 0 0 0 -4.1636 1.6278 -1.6126 C 0 0 0 0 0 0 -4.0680 0.7138 -0.5458 C 0 0 0 0 0 0 -4.3290 2.1426 -3.9249 O 0 0 0 0 0 0 -4.4206 1.7165 -5.2761 C 0 0 0 0 0 0 -6.5097 -4.2106 0.6181 O 0 0 0 0 0 0 -1.9251 -5.0874 0.0151 C 0 0 0 0 0 0 0.5280 2.0255 0.6256 H 0 0 0 0 0 0 -1.1222 1.8488 0.0315 H 0 0 0 0 0 0 -0.7568 1.5328 1.7281 H 0 0 0 0 0 0 0.2852 -0.1202 -0.6432 H 0 0 0 0 0 0 0.6526 -0.4496 1.0474 H 0 0 0 0 0 0 -4.4210 -5.4556 0.2360 H 0 0 0 0 0 0 -4.1194 -2.1928 -2.3327 H 0 0 0 0 0 0 -4.2843 -0.6122 -4.1983 H 0 0 0 0 0 0 -4.1802 2.6882 -1.4086 H 0 0 0 0 0 0 -4.0101 1.0820 0.4678 H 0 0 0 0 0 0 -4.4883 2.5897 -5.9248 H 0 0 0 0 0 0 -3.5377 1.1506 -5.5762 H 0 0 0 0 0 0 -5.3129 1.1117 -5.4435 H 0 0 0 0 0 0 -7.1183 -3.4949 0.7340 H 0 0 0 0 0 0 -1.1771 -5.0119 0.8055 H 0 0 0 0 0 0 -2.3659 -6.0829 0.0722 H 0 0 0 0 0 0 -1.4149 -5.0064 -0.9457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 21 1 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 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00501132 > 11_R_10_6_13_12 > 3.20802 > 5.046e-05 > 1 > 11_R_10_6_13_12 > 11_R_10_6_13_12 > ZINC00501132-903 $$$$ ZINC00501370 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1101 -2.2109 -0.1086 C 0 0 0 0 0 0 1.1175 -0.6992 -0.0148 C 0 0 0 0 0 0 1.1110 -0.0684 1.2471 C 0 0 0 0 0 0 1.1126 1.3375 1.3342 C 0 0 0 0 0 0 1.1235 2.1131 0.1593 C 0 0 0 0 0 0 1.1204 1.4883 -1.1024 C 0 0 0 0 0 0 1.1188 0.0825 -1.1893 C 0 0 0 0 0 0 1.1534 3.8718 0.2682 S 0 0 0 0 0 0 2.8860 4.2923 0.2678 C 0 0 0 0 0 0 3.8876 3.2942 0.2328 C 0 0 0 0 0 0 5.2593 3.6403 0.2330 C 0 0 0 0 0 0 5.6122 5.0043 0.2697 C 0 0 0 0 0 0 4.6230 6.0044 0.3072 C 0 0 0 0 0 0 3.2485 5.6596 0.3055 C 0 0 0 0 0 0 2.2306 6.5925 0.3392 O 0 0 0 0 0 0 2.5698 7.9707 0.3419 C 0 0 0 0 0 0 6.9101 5.3380 0.2696 N 0 0 0 0 0 0 6.2909 2.7207 0.2089 O 0 0 0 0 0 0 5.9615 1.3422 0.1189 C 0 0 0 0 0 0 0.0847 -2.5804 -0.1370 H 0 0 0 0 0 0 1.6220 -2.5485 -1.0103 H 0 0 0 0 0 0 1.6125 -2.6578 0.7499 H 0 0 0 0 0 0 1.1015 -0.6575 2.1528 H 0 0 0 0 0 0 1.1086 1.8219 2.2998 H 0 0 0 0 0 0 1.1228 2.0881 -2.0008 H 0 0 0 0 0 0 1.1157 -0.3904 -2.1609 H 0 0 0 0 0 0 3.6045 2.2574 0.2089 H 0 0 0 0 0 0 4.9373 7.0354 0.3308 H 0 0 0 0 0 0 3.1295 8.2460 -0.5530 H 0 0 0 0 0 0 1.6558 8.5643 0.3535 H 0 0 0 0 0 0 3.1466 8.2378 1.2283 H 0 0 0 0 0 0 7.5565 4.5685 0.3892 H 0 0 0 0 0 0 7.2078 6.2210 0.6541 H 0 0 0 0 0 0 5.3941 1.0099 0.9893 H 0 0 0 0 0 0 5.3943 1.1251 -0.7874 H 0 0 0 0 0 0 6.8789 0.7551 0.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00501370 > 8.52863 > 0.000153784 > 1 > ZINC00501370-904 $$$$ ZINC00501522 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.1728 3.1421 2.1012 C 0 0 0 0 0 0 -2.1099 3.6603 1.2636 N 0 0 0 0 0 0 -1.7323 4.9960 1.1861 C 0 0 0 0 0 0 -0.6997 5.1223 0.2934 C 0 0 0 0 0 0 -0.4099 3.8144 -0.2151 C 0 0 0 0 0 0 -1.3134 2.9059 0.4118 C 0 0 0 0 0 0 -1.2902 1.5277 0.1268 C 0 0 0 0 0 0 -0.3574 1.0227 -0.7981 C 0 0 0 0 0 0 0.5445 1.8994 -1.4309 C 0 0 0 0 0 0 0.5168 3.2794 -1.1417 C 0 0 0 0 0 0 0.0294 6.3390 -0.1220 C 0 0 0 0 0 0 -0.3462 7.6407 -0.2617 C 0 0 0 0 0 0 0.6930 8.6218 -0.6062 C 0 0 0 0 0 0 1.8760 8.3475 -0.8078 O 0 0 0 0 0 0 0.3198 9.9002 -0.6864 N 0 0 0 0 0 0 -0.9064 10.3941 -0.5035 C 0 0 0 0 0 0 -1.0762 11.6075 -0.6055 O 0 0 0 0 0 0 -1.9052 9.5139 -0.2246 N 0 0 0 0 0 0 -1.7272 8.1605 -0.1347 C 0 0 0 0 0 0 -2.7042 7.4284 0.0419 O 0 0 0 0 0 0 -3.2705 10.0648 -0.0492 C 0 0 0 0 0 0 -3.9996 10.1967 -1.3751 C 0 0 0 0 0 0 -5.1088 9.5147 -1.6959 C 0 0 0 0 0 0 -2.7603 2.4358 2.8222 H 0 0 0 0 0 0 -3.6658 3.9523 2.6391 H 0 0 0 0 0 0 -3.9102 2.6303 1.4820 H 0 0 0 0 0 0 -2.2387 5.7449 1.7783 H 0 0 0 0 0 0 -1.9864 0.8646 0.6163 H 0 0 0 0 0 0 -0.3334 -0.0347 -1.0230 H 0 0 0 0 0 0 1.2607 1.5117 -2.1423 H 0 0 0 0 0 0 1.2121 3.9417 -1.6346 H 0 0 0 0 0 0 1.0789 6.1242 -0.2701 H 0 0 0 0 0 0 1.0411 10.5676 -0.9074 H 0 0 0 0 0 0 -3.8666 9.4627 0.6395 H 0 0 0 0 0 0 -3.2455 11.0487 0.4237 H 0 0 0 0 0 0 -3.5827 10.8950 -2.0883 H 0 0 0 0 0 0 -5.5504 8.8076 -1.0080 H 0 0 0 0 0 0 -5.5907 9.6509 -2.6531 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 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 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 31 1 0 0 0 11 12 2 0 0 0 11 32 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 33 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 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00501522 > -6.32867 > 6.65186e-05 > 1 > ZINC00501522-905 $$$$ ZINC00501667 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.0780 10.3387 -4.3781 C 0 0 0 0 0 0 -2.4488 9.0694 -4.2070 C 0 0 0 0 0 0 -2.7078 8.5007 -2.9856 C 0 0 0 0 0 0 -3.7395 9.5263 -2.0158 S 0 0 0 0 0 0 -3.8091 10.7213 -3.2836 C 0 0 0 0 0 0 -2.2308 7.2234 -2.4804 C 0 0 0 0 0 0 -2.5047 6.7461 -1.3338 N 0 0 0 0 0 0 -2.0040 5.5117 -0.9665 C 0 0 0 0 0 0 -1.4471 5.1133 0.2417 C 0 0 0 0 0 0 -1.0617 3.7256 0.2464 C 0 0 0 0 0 0 -1.3464 3.0903 -0.9346 C 0 0 0 0 0 0 -2.0909 4.1546 -2.0802 S 0 0 0 0 0 0 -1.0725 1.6562 -1.2475 C 0 0 0 0 0 0 -0.0756 1.0384 -0.2532 C 0 0 0 0 0 0 -0.4026 1.4519 1.1937 C 0 0 0 0 0 0 -0.3983 2.9838 1.3831 C 0 0 0 0 0 0 -1.2271 6.0258 1.4186 C 0 0 0 0 0 0 -0.3837 5.8365 2.2896 O 0 0 0 0 0 0 -2.0627 7.0505 1.5056 N 0 0 0 0 0 0 -2.9731 10.9171 -5.2853 H 0 0 0 0 0 0 -1.8355 8.6233 -4.9767 H 0 0 0 0 0 0 -4.3834 11.6260 -3.1404 H 0 0 0 0 0 0 -1.5833 6.6738 -3.1701 H 0 0 0 0 0 0 -0.6961 1.5561 -2.2660 H 0 0 0 0 0 0 -2.0122 1.1042 -1.2097 H 0 0 0 0 0 0 -0.0617 -0.0470 -0.3559 H 0 0 0 0 0 0 0.9303 1.3855 -0.4937 H 0 0 0 0 0 0 -1.3940 1.0711 1.4424 H 0 0 0 0 0 0 0.2888 0.9865 1.8966 H 0 0 0 0 0 0 0.6332 3.3264 1.4744 H 0 0 0 0 0 0 -0.8772 3.2232 2.3332 H 0 0 0 0 0 0 -2.6836 7.1852 0.7165 H 0 0 0 0 0 0 -1.9855 7.6983 2.2689 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00501667 > 3.12255 > 7.64752e-05 > 1 > ZINC00501667-906 $$$$ ZINC00501750 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.3897 10.4779 0.1906 C 0 0 0 0 0 0 -6.9029 9.0452 0.4520 C 0 0 1 0 0 0 -6.8467 8.9011 1.5324 H 0 0 0 0 0 0 -7.8975 7.9972 -0.0909 C 0 0 0 0 0 0 -7.4666 6.5489 0.2185 C 0 0 0 0 0 0 -5.9965 6.3077 -0.0213 C 0 0 0 0 0 0 -5.1315 7.3603 -0.1680 C 0 0 0 0 0 0 -3.5036 6.8286 -0.4254 S 0 0 0 0 0 0 -3.9721 5.1383 -0.3076 C 0 0 0 0 0 0 -5.3421 5.0279 -0.1097 C 0 0 0 0 0 0 -6.0783 3.7227 0.0362 C 0 0 0 0 0 0 -7.1495 3.5979 0.6217 O 0 0 0 0 0 0 -5.5231 2.6858 -0.5742 N 0 0 0 0 0 0 -3.0292 4.1395 -0.4607 N 0 0 0 0 0 0 -1.8970 4.2391 0.1113 C 0 0 0 0 0 0 -0.8270 3.2587 0.0110 C 0 0 0 0 0 0 0.4391 3.1695 0.5230 C 0 0 0 0 0 0 0.9874 1.9450 0.0478 C 0 0 0 0 0 0 0.0155 1.3719 -0.7216 C 0 0 0 0 0 0 -1.0953 2.1579 -0.7538 O 0 0 0 0 0 0 -5.4909 8.8091 -0.1224 C 0 0 0 0 0 0 -8.3650 10.6511 0.6465 H 0 0 0 0 0 0 -6.6977 11.2097 0.6084 H 0 0 0 0 0 0 -7.4819 10.6786 -0.8774 H 0 0 0 0 0 0 -7.9678 8.1148 -1.1732 H 0 0 0 0 0 0 -8.9001 8.1716 0.3008 H 0 0 0 0 0 0 -8.0733 5.8671 -0.3782 H 0 0 0 0 0 0 -7.6985 6.3228 1.2599 H 0 0 0 0 0 0 -4.6054 2.8426 -0.9742 H 0 0 0 0 0 0 -5.9613 1.7835 -0.5299 H 0 0 0 0 0 0 -1.6653 5.1005 0.7443 H 0 0 0 0 0 0 0.9124 3.8999 1.1630 H 0 0 0 0 0 0 1.9679 1.5347 0.2433 H 0 0 0 0 0 0 -0.0512 0.4551 -1.2903 H 0 0 0 0 0 0 -4.7529 9.3595 0.4623 H 0 0 0 0 0 0 -5.4361 9.2063 -1.1366 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 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 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00501750 > 2_S_21_4_1_3 > 5.37787 > 4.95927e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC00501750-907 $$$$ ZINC00501752 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.7241 7.5849 0.1574 C 0 0 0 0 0 0 -6.2470 7.2742 0.4396 C 0 0 2 0 0 0 -6.0387 7.5439 1.4764 H 0 0 0 0 0 0 -5.3073 8.1176 -0.4467 C 0 0 0 0 0 0 -3.8133 7.8759 -0.1449 C 0 0 0 0 0 0 -3.4766 6.4207 0.0808 C 0 0 0 0 0 0 -4.4721 5.4976 0.2700 C 0 0 0 0 0 0 -3.8408 3.9094 0.5456 S 0 0 0 0 0 0 -2.1848 4.4735 0.3811 C 0 0 0 0 0 0 -2.1572 5.8469 0.1737 C 0 0 0 0 0 0 -0.8943 6.6589 0.0405 C 0 0 0 0 0 0 -0.8264 7.7486 -0.5185 O 0 0 0 0 0 0 0.1735 6.1503 0.6379 N 0 0 0 0 0 0 -1.1329 3.5889 0.5258 N 0 0 0 0 0 0 -1.1741 2.4545 -0.0490 C 0 0 0 0 0 0 -0.1351 1.4402 0.0401 C 0 0 0 0 0 0 0.0199 0.1823 -0.4764 C 0 0 0 0 0 0 1.2768 -0.2984 -0.0128 C 0 0 0 0 0 0 1.8014 0.7018 0.7549 C 0 0 0 0 0 0 0.9553 1.7672 0.7968 O 0 0 0 0 0 0 -5.9394 5.7727 0.2768 C 0 0 0 0 0 0 -8.3783 7.0078 0.8116 H 0 0 0 0 0 0 -7.9424 8.6403 0.3234 H 0 0 0 0 0 0 -7.9911 7.3486 -0.8732 H 0 0 0 0 0 0 -5.4944 7.8573 -1.4894 H 0 0 0 0 0 0 -5.5318 9.1807 -0.3542 H 0 0 0 0 0 0 -3.5296 8.4483 0.7387 H 0 0 0 0 0 0 -3.2317 8.2869 -0.9700 H 0 0 0 0 0 0 0.0681 5.2178 1.0210 H 0 0 0 0 0 0 1.0495 6.6398 0.6037 H 0 0 0 0 0 0 -2.0268 2.1775 -0.6757 H 0 0 0 0 0 0 -0.6884 -0.3291 -1.1118 H 0 0 0 0 0 0 1.7392 -1.2542 -0.2145 H 0 0 0 0 0 0 2.7178 0.8178 1.3164 H 0 0 0 0 0 0 -6.3618 5.4094 -0.6607 H 0 0 0 0 0 0 -6.4227 5.2043 1.0722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00501752 > 2_R_21_4_1_3 > 5.68305 > 9.0429e-05 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC00501752-908 $$$$ ZINC00501945 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.7193 6.9094 -0.0032 C 0 0 0 0 0 0 4.0240 6.7117 -1.2115 C 0 0 0 0 0 0 2.6861 6.2725 -1.1917 C 0 0 0 0 0 0 2.0375 6.0261 0.0380 C 0 0 0 0 0 0 2.7382 6.2281 1.2472 C 0 0 0 0 0 0 4.0761 6.6674 1.2257 C 0 0 0 0 0 0 0.5870 5.5586 0.0600 C 0 0 0 0 0 0 0.4065 4.0309 0.0386 C 0 0 0 0 0 0 1.4350 3.2261 0.0113 N 0 0 0 0 0 0 1.0893 1.8928 -0.0136 C 0 0 0 0 0 0 -0.1793 1.3606 -0.0139 C 0 0 0 0 0 0 -0.1781 -0.0618 -0.0462 C 0 0 0 0 0 0 1.0650 -0.5800 -0.0665 C 0 0 0 0 0 0 2.3127 0.6315 -0.0546 S 0 0 0 0 0 0 1.1233 -2.0524 -0.1052 C 0 0 0 0 0 0 -0.3761 -2.4373 -0.2320 C 0 0 0 0 0 0 -1.2107 -1.1323 -0.0654 C 0 0 0 0 0 0 -1.3217 2.3072 0.0175 C 0 0 0 0 0 0 -2.4984 1.9334 0.0162 O 0 0 0 0 0 0 -0.9591 3.6160 0.0517 N 0 0 0 0 0 0 -1.9975 4.5607 0.0989 N 0 0 0 0 0 0 5.7466 7.2435 -0.0192 H 0 0 0 0 0 0 4.5183 6.8939 -2.1547 H 0 0 0 0 0 0 2.1638 6.1193 -2.1251 H 0 0 0 0 0 0 2.2565 6.0407 2.1959 H 0 0 0 0 0 0 4.6106 6.8156 2.1528 H 0 0 0 0 0 0 0.0732 5.9936 -0.7981 H 0 0 0 0 0 0 0.1101 5.9660 0.9518 H 0 0 0 0 0 0 1.7129 -2.4078 -0.9509 H 0 0 0 0 0 0 1.5615 -2.4414 0.8144 H 0 0 0 0 0 0 -0.5543 -2.8480 -1.2265 H 0 0 0 0 0 0 -0.6657 -3.2045 0.4867 H 0 0 0 0 0 0 -1.7745 -1.1415 0.8679 H 0 0 0 0 0 0 -1.9190 -0.9972 -0.8836 H 0 0 0 0 0 0 -2.8053 4.1405 -0.3623 H 0 0 0 0 0 0 -2.2610 4.7001 1.0723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00501945 > 48.5571 > 8.21451e-05 > 1 > ZINC00501945-909 $$$$ ZINC00502312 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.2633 1.9136 2.9189 C 0 0 0 0 0 0 -1.1741 1.5246 1.9792 C 0 0 0 0 0 0 -0.1844 0.6967 2.3035 N 0 0 0 0 0 0 -1.8057 2.6370 0.3244 H 0 0 0 0 0 0 0.5606 0.6397 1.1357 C 0 0 0 0 0 0 1.7388 -0.0702 0.8308 C 0 0 0 0 0 0 2.3240 0.0266 -0.4518 C 0 0 0 0 0 0 1.7384 0.8483 -1.4385 C 0 0 0 0 0 0 0.5593 1.5687 -1.1600 C 0 0 0 0 0 0 -0.0148 1.4567 0.1180 C 0 0 0 0 0 0 -1.1335 2.0025 0.7226 N 0 0 0 0 0 0 3.4747 -0.6550 -0.7532 O 0 0 0 0 0 0 3.4682 -2.0183 -0.6117 C 0 0 0 0 0 0 2.5185 -2.8182 -1.2886 C 0 0 0 0 0 0 2.5272 -4.2225 -1.1423 C 0 0 0 0 0 0 3.4880 -4.8459 -0.3212 C 0 0 0 0 0 0 4.4412 -4.0226 0.3475 C 0 0 0 0 0 0 4.4410 -2.6240 0.2077 C 0 0 0 0 0 0 5.2222 -4.9241 1.0523 N 0 0 0 0 0 0 6.0066 -4.7276 1.6517 H 0 0 0 0 0 0 4.7361 -6.1509 0.7925 C 0 0 0 0 0 0 3.6898 -6.1842 -0.0292 N 0 0 0 0 0 0 5.3475 -7.3679 1.3972 C 0 0 0 0 0 0 -2.2588 2.9920 3.0767 H 0 0 0 0 0 0 -3.2319 1.6138 2.5191 H 0 0 0 0 0 0 -2.1218 1.4235 3.8830 H 0 0 0 0 0 0 2.1854 -0.6943 1.5871 H 0 0 0 0 0 0 2.2041 0.9180 -2.4119 H 0 0 0 0 0 0 0.1126 2.1939 -1.9168 H 0 0 0 0 0 0 1.7782 -2.3472 -1.9195 H 0 0 0 0 0 0 1.8019 -4.8345 -1.6535 H 0 0 0 0 0 0 5.1678 -2.0108 0.7154 H 0 0 0 0 0 0 5.2931 -7.3173 2.4845 H 0 0 0 0 0 0 4.8154 -8.2607 1.0666 H 0 0 0 0 0 0 6.3907 -7.4566 1.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00502312 > -24.5263 > 6.0936e-05 > 1 > ZINC00502312-910 $$$$ 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 > ZINC00502312-911 $$$$ ZINC00502312 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -2.3915 1.9678 2.8688 C 0 0 0 0 0 0 -1.2887 1.6000 1.9319 C 0 0 0 0 0 0 -0.2882 0.7062 2.1759 N 0 0 0 0 0 0 -0.1885 0.1835 3.0386 H 0 0 0 0 0 0 0.5531 0.6300 1.0664 C 0 0 0 0 0 0 1.6958 -0.1249 0.8248 C 0 0 0 0 0 0 2.3112 0.0337 -0.4386 C 0 0 0 0 0 0 1.7911 0.9340 -1.3915 C 0 0 0 0 0 0 0.6326 1.7006 -1.1360 C 0 0 0 0 0 0 0.0332 1.5230 0.1071 C 0 0 0 0 0 0 3.4420 -0.6725 -0.7583 O 0 0 0 0 0 0 3.4343 -2.0328 -0.5810 C 0 0 0 0 0 0 2.4062 -2.8387 -1.1252 C 0 0 0 0 0 0 2.4095 -4.2356 -0.9259 C 0 0 0 0 0 0 3.4476 -4.8507 -0.1978 C 0 0 0 0 0 0 4.4849 -4.0251 0.3263 C 0 0 0 0 0 0 4.4852 -2.6304 0.1439 C 0 0 0 0 0 0 5.3316 -4.9204 0.9596 N 0 0 0 0 0 0 6.2006 -4.7342 1.4349 H 0 0 0 0 0 0 4.7990 -6.1456 0.7991 C 0 0 0 0 0 0 3.6547 -6.1793 0.1202 N 0 0 0 0 0 0 5.4656 -7.3586 1.3526 C 0 0 0 0 0 0 -2.1745 2.9195 3.3558 H 0 0 0 0 0 0 -3.3366 2.0610 2.3323 H 0 0 0 0 0 0 -2.5149 1.2072 3.6407 H 0 0 0 0 0 0 2.1120 -0.8167 1.5433 H 0 0 0 0 0 0 2.3022 1.0291 -2.3417 H 0 0 0 0 0 0 0.2523 2.3822 -1.8842 H 0 0 0 0 0 0 1.6121 -2.3904 -1.7050 H 0 0 0 0 0 0 1.6319 -4.8593 -1.3392 H 0 0 0 0 0 0 5.2852 -2.0245 0.5399 H 0 0 0 0 0 0 5.5662 -7.2760 2.4347 H 0 0 0 0 0 0 4.8761 -8.2487 1.1287 H 0 0 0 0 0 0 6.4542 -7.4819 0.9101 H 0 0 0 0 0 0 -1.0986 2.1017 0.6780 N 0 3 0 0 0 0 -1.7015 2.7912 0.2443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 35 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00502312 > 12.54 > 0.000128686 > 1 > ZINC00502312-912 $$$$ ZINC00502653 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.6788 11.5518 -0.0524 C 0 0 0 0 0 0 3.9203 10.0599 -0.3242 C 0 0 1 0 0 0 3.9170 9.9102 -1.4053 H 0 0 0 0 0 0 5.3024 9.6034 0.1893 C 0 0 0 0 0 0 5.5996 8.1242 -0.1315 C 0 0 0 0 0 0 4.4223 7.2171 0.1289 C 0 0 0 0 0 0 3.1661 7.7362 0.3027 C 0 0 0 0 0 0 1.9871 6.4981 0.5793 S 0 0 0 0 0 0 3.1952 5.2300 0.4327 C 0 0 0 0 0 0 4.4511 5.7797 0.2118 C 0 0 0 0 0 0 5.7124 4.9767 0.0384 C 0 0 0 0 0 0 6.7036 5.3724 -0.5671 O 0 0 0 0 0 0 5.7239 3.8002 0.6480 N 0 0 0 0 0 0 2.8357 3.9048 0.5878 N 0 0 0 0 0 0 1.7954 3.4598 0.0070 C 0 0 0 0 0 0 1.3084 2.0932 0.1045 C 0 0 0 0 0 0 0.1988 1.5533 -0.4952 C 0 0 0 0 0 0 0.0116 0.1728 -0.1861 C 0 0 0 0 0 0 0.9819 -0.3219 0.6460 C 0 0 0 0 0 0 2.1498 0.9019 1.0684 S 0 0 0 0 0 0 2.7985 9.1833 0.2696 C 0 0 0 0 0 0 4.4476 12.1664 -0.5216 H 0 0 0 0 0 0 2.7151 11.8719 -0.4498 H 0 0 0 0 0 0 3.6868 11.7683 1.0164 H 0 0 0 0 0 0 5.3306 9.7362 1.2718 H 0 0 0 0 0 0 6.0960 10.2317 -0.2161 H 0 0 0 0 0 0 6.4682 7.8072 0.4465 H 0 0 0 0 0 0 5.8895 8.0381 -1.1793 H 0 0 0 0 0 0 4.8486 3.5082 1.0660 H 0 0 0 0 0 0 6.5343 3.2106 0.5867 H 0 0 0 0 0 0 1.1948 4.1130 -0.6330 H 0 0 0 0 0 0 -0.4788 2.0953 -1.1391 H 0 0 0 0 0 0 -0.8168 -0.3994 -0.5798 H 0 0 0 0 0 0 1.0859 -1.3242 1.0378 H 0 0 0 0 0 0 1.8766 9.3222 -0.2963 H 0 0 0 0 0 0 2.5830 9.5039 1.2895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00502653 > 2_S_21_4_1_3 > 2.85802 > 0.000112648 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC00502653-913 $$$$ ZINC00502655 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.0913 7.4454 0.0281 C 0 0 0 0 0 0 -7.4061 6.1080 -0.2876 C 0 0 2 0 0 0 -7.6417 5.8447 -1.3202 H 0 0 0 0 0 0 -7.9404 4.9687 0.6049 C 0 0 0 0 0 0 -7.3178 3.5967 0.2713 C 0 0 0 0 0 0 -5.8332 3.6638 0.0013 C 0 0 0 0 0 0 -5.2155 4.8716 -0.1957 C 0 0 0 0 0 0 -3.5253 4.6906 -0.5238 S 0 0 0 0 0 0 -3.6217 2.9431 -0.3721 C 0 0 0 0 0 0 -4.9308 2.5470 -0.1287 C 0 0 0 0 0 0 -5.3708 1.1118 0.0047 C 0 0 0 0 0 0 -6.3837 0.7486 0.5935 O 0 0 0 0 0 0 -4.6149 0.2262 -0.6277 N 0 0 0 0 0 0 -2.4917 2.1698 -0.5575 N 0 0 0 0 0 0 -1.4038 2.4969 0.0144 C 0 0 0 0 0 0 -0.1476 1.7755 -0.1119 C 0 0 0 0 0 0 1.0548 2.0753 0.4769 C 0 0 0 0 0 0 2.0892 1.1522 0.1385 C 0 0 0 0 0 0 1.6610 0.1599 -0.7046 C 0 0 0 0 0 0 -0.0273 0.3394 -1.1016 S 0 0 0 0 0 0 -5.8727 6.2118 -0.1705 C 0 0 0 0 0 0 -7.7301 8.2362 -0.6302 H 0 0 0 0 0 0 -9.1711 7.3751 -0.1058 H 0 0 0 0 0 0 -7.9035 7.7564 1.0563 H 0 0 0 0 0 0 -7.7079 5.2090 1.6433 H 0 0 0 0 0 0 -9.0272 4.9016 0.5449 H 0 0 0 0 0 0 -7.5335 2.9185 1.0967 H 0 0 0 0 0 0 -7.8200 3.1787 -0.6017 H 0 0 0 0 0 0 -3.7591 0.5843 -1.0353 H 0 0 0 0 0 0 -4.8500 -0.7494 -0.5962 H 0 0 0 0 0 0 -1.3626 3.3731 0.6683 H 0 0 0 0 0 0 1.2270 2.9167 1.1326 H 0 0 0 0 0 0 3.0958 1.2483 0.5204 H 0 0 0 0 0 0 2.2272 -0.6632 -1.1178 H 0 0 0 0 0 0 -5.6069 6.7076 0.7638 H 0 0 0 0 0 0 -5.4785 6.8366 -0.9729 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 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 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00502655 > 2_R_21_4_1_3 > 3.16175 > 6.49195e-05 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC00502655-914 $$$$ ZINC00502932 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 6.2762 9.7507 -1.0054 C 0 0 0 0 0 0 4.8307 9.4525 -0.5844 C 0 0 0 0 0 0 4.6621 8.0423 0.0129 C 0 0 0 0 0 0 3.2088 7.7163 0.3797 C 0 0 0 0 0 0 2.5055 8.6096 0.8446 O 0 0 0 0 0 0 2.8434 6.4328 0.1615 N 0 0 0 0 0 0 1.6524 5.7853 0.3166 C 0 0 0 0 0 0 0.1748 6.4141 0.8019 S 0 0 0 0 0 0 1.8579 4.4723 0.0152 N 0 0 0 0 0 0 0.8935 3.4300 -0.0599 C 0 0 0 0 0 0 -0.1584 3.4917 -1.0011 C 0 0 0 0 0 0 -1.0932 2.4386 -1.1146 C 0 0 0 0 0 0 -0.9485 1.3075 -0.2795 C 0 0 0 0 0 0 0.1108 1.2287 0.6446 C 0 0 0 0 0 0 1.0395 2.2835 0.7556 C 0 0 0 0 0 0 2.1660 2.1823 1.7691 C 0 0 0 0 0 0 -2.1943 2.5149 -2.0949 N 0 3 0 0 0 0 -2.2165 3.4653 -2.8703 O 0 0 0 0 0 0 -3.0265 1.6130 -2.1007 O 0 5 0 0 0 0 6.9575 9.6858 -0.1564 H 0 0 0 0 0 0 6.6213 9.0530 -1.7691 H 0 0 0 0 0 0 6.3590 10.7573 -1.4171 H 0 0 0 0 0 0 4.1714 9.5691 -1.4461 H 0 0 0 0 0 0 4.5099 10.2008 0.1430 H 0 0 0 0 0 0 5.2655 7.9509 0.9166 H 0 0 0 0 0 0 5.0386 7.3044 -0.6961 H 0 0 0 0 0 0 3.5964 5.8794 -0.2020 H 0 0 0 0 0 0 2.8091 4.1554 -0.0639 H 0 0 0 0 0 0 -0.2593 4.3616 -1.6349 H 0 0 0 0 0 0 -1.6538 0.4914 -0.3495 H 0 0 0 0 0 0 0.2005 0.3526 1.2711 H 0 0 0 0 0 0 3.1316 2.1350 1.2661 H 0 0 0 0 0 0 2.1585 3.0487 2.4319 H 0 0 0 0 0 0 2.0648 1.2911 2.3891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00502932 > 14.0458 > 0.000168689 > 1 > ZINC00502932-915 $$$$ ZINC00503073 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.3188 1.1980 0.9401 C 0 0 0 0 0 0 -5.7185 1.3495 0.9199 C 0 0 0 0 0 0 -6.3218 2.2166 -0.0095 C 0 0 0 0 0 0 -5.5255 2.9283 -0.9276 C 0 0 0 0 0 0 -4.1260 2.7743 -0.9108 C 0 0 0 0 0 0 -3.5129 1.9248 0.0392 C 0 0 0 0 0 0 -2.1097 1.6961 0.0556 N 0 0 0 0 0 0 -1.0919 2.6032 0.0822 C 0 0 0 0 0 0 -1.3008 4.2577 0.2679 S 0 0 0 0 0 0 0.0744 1.9062 -0.0419 N 0 0 0 0 0 0 1.3679 2.2994 -0.0520 C 0 0 0 0 0 0 1.7881 3.4469 0.0768 O 0 0 0 0 0 0 2.3869 1.1636 -0.2435 C 0 0 0 0 0 0 3.3273 1.0533 0.9766 C 0 0 0 0 0 0 4.3656 -0.0667 0.7896 C 0 0 0 0 0 0 5.1734 0.1360 -0.5022 C 0 0 0 0 0 0 4.2507 0.2547 -1.7256 C 0 0 0 0 0 0 3.2126 1.3738 -1.5316 C 0 0 0 0 0 0 -7.6771 2.3548 -0.0159 O 0 0 0 0 0 0 -3.8735 0.5301 1.6624 H 0 0 0 0 0 0 -6.3320 0.8018 1.6203 H 0 0 0 0 0 0 -5.9732 3.5932 -1.6510 H 0 0 0 0 0 0 -3.5269 3.3195 -1.6260 H 0 0 0 0 0 0 -1.8625 0.7262 0.1536 H 0 0 0 0 0 0 -0.0191 0.9160 -0.1682 H 0 0 0 0 0 0 1.8493 0.2195 -0.3398 H 0 0 0 0 0 0 3.8446 2.0022 1.1329 H 0 0 0 0 0 0 2.7491 0.8718 1.8837 H 0 0 0 0 0 0 3.8646 -1.0352 0.7615 H 0 0 0 0 0 0 5.0397 -0.0944 1.6468 H 0 0 0 0 0 0 5.8716 -0.6907 -0.6398 H 0 0 0 0 0 0 5.7808 1.0384 -0.4146 H 0 0 0 0 0 0 3.7431 -0.6955 -1.8967 H 0 0 0 0 0 0 4.8447 0.4508 -2.6193 H 0 0 0 0 0 0 2.5531 1.4190 -2.3995 H 0 0 0 0 0 0 3.7245 2.3375 -1.4907 H 0 0 0 0 0 0 -7.9899 3.0060 -0.6247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00503073 > 15.5089 > 8.01873e-05 > 1 > ZINC00503073-916 $$$$ ZINC00503181 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.5637 10.2531 1.2057 C 0 0 0 0 0 0 2.1484 9.3784 0.0753 C 0 0 0 0 0 0 3.6270 9.1120 0.4154 C 0 0 0 0 0 0 2.1106 10.1084 -1.2851 C 0 0 0 0 0 0 1.5123 8.0461 0.0132 N 0 0 0 0 0 0 0.2210 7.6824 -0.2506 C 0 0 0 0 0 0 -1.0448 8.7286 -0.5878 S 0 0 0 0 0 0 0.1795 6.3199 -0.2096 N 0 0 0 0 0 0 -0.8406 5.4396 -0.3146 C 0 0 0 0 0 0 -2.0429 5.6892 -0.3532 O 0 0 0 0 0 0 -0.3912 4.0063 -0.2776 C 0 0 0 0 0 0 0.7755 3.5878 -0.9596 C 0 0 0 0 0 0 1.1685 2.2364 -0.9266 C 0 0 0 0 0 0 0.3954 1.2939 -0.2215 C 0 0 0 0 0 0 -0.7842 1.6872 0.4522 C 0 0 0 0 0 0 -1.1685 3.0479 0.4111 C 0 0 0 0 0 0 -1.5983 0.6947 1.1850 N 0 3 0 0 0 0 -1.2392 -0.4783 1.1605 O 0 0 0 0 0 0 -2.5886 1.0909 1.7904 O 0 5 0 0 0 0 1.5381 9.7191 2.1560 H 0 0 0 0 0 0 2.1599 11.1542 1.3540 H 0 0 0 0 0 0 0.5506 10.5919 0.9939 H 0 0 0 0 0 0 4.1139 8.5008 -0.3459 H 0 0 0 0 0 0 4.1915 10.0432 0.4853 H 0 0 0 0 0 0 3.7363 8.6011 1.3732 H 0 0 0 0 0 0 1.1101 10.4438 -1.5544 H 0 0 0 0 0 0 2.7356 11.0019 -1.2690 H 0 0 0 0 0 0 2.4717 9.4725 -2.0939 H 0 0 0 0 0 0 2.1604 7.3054 0.2200 H 0 0 0 0 0 0 1.0552 5.8511 -0.0758 H 0 0 0 0 0 0 1.3661 4.2901 -1.5312 H 0 0 0 0 0 0 2.0579 1.9164 -1.4514 H 0 0 0 0 0 0 0.7052 0.2583 -0.2060 H 0 0 0 0 0 0 -2.0739 3.3630 0.9133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00503181 > 19.2609 > 7.74014e-05 > 1 > ZINC00503181-917 $$$$ ZINC00503365 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.3981 3.2156 4.0753 C 0 0 0 0 0 0 -2.1138 2.5043 3.6057 C 0 0 0 0 0 0 -1.2912 3.4717 2.7423 C 0 0 0 0 0 0 -0.2683 2.7783 1.8225 C 0 0 2 0 0 0 -0.8018 1.5293 1.2256 N 0 0 0 0 0 0 -1.8542 0.8031 1.7476 C 0 0 0 0 0 0 -2.4454 -0.6496 1.1818 S 0 0 0 0 0 0 -2.5067 1.3520 2.8031 N 0 0 0 0 0 0 -0.0964 1.0805 0.0041 C 0 0 0 0 0 0 -0.8452 1.4539 -1.2922 C 0 0 0 0 0 0 -0.0540 1.0552 -2.5205 C 0 0 0 0 0 0 0.7531 2.0010 -3.1873 C 0 0 0 0 0 0 1.4920 1.6212 -4.3248 C 0 0 0 0 0 0 1.4273 0.2962 -4.7980 C 0 0 0 0 0 0 0.6236 -0.6499 -4.1329 C 0 0 0 0 0 0 -0.1157 -0.2713 -2.9956 C 0 0 0 0 0 0 1.0863 2.5194 2.5152 C 0 0 0 0 0 0 0.0037 3.7535 0.8314 O 0 0 0 0 0 0 -1.3521 2.0144 4.8546 C 0 0 0 0 0 0 -4.0200 2.5660 4.6927 H 0 0 0 0 0 0 -3.1636 4.1001 4.6694 H 0 0 0 0 0 0 -4.0099 3.5437 3.2334 H 0 0 0 0 0 0 -1.9928 4.0193 2.1085 H 0 0 0 0 0 0 -0.8126 4.2370 3.3555 H 0 0 0 0 0 0 -3.3056 0.8242 3.1225 H 0 0 0 0 0 0 0.0792 0.0045 0.0383 H 0 0 0 0 0 0 0.9032 1.5119 -0.0332 H 0 0 0 0 0 0 -1.8171 0.9616 -1.3369 H 0 0 0 0 0 0 -1.0543 2.5229 -1.3337 H 0 0 0 0 0 0 0.8108 3.0199 -2.8326 H 0 0 0 0 0 0 2.1089 2.3467 -4.8350 H 0 0 0 0 0 0 1.9941 0.0053 -5.6705 H 0 0 0 0 0 0 0.5738 -1.6668 -4.4943 H 0 0 0 0 0 0 -0.7291 -1.0023 -2.4872 H 0 0 0 0 0 0 1.8730 2.2815 1.7994 H 0 0 0 0 0 0 1.4225 3.3971 3.0681 H 0 0 0 0 0 0 1.0452 1.6853 3.2114 H 0 0 0 0 0 0 0.0402 3.3237 -0.0099 H 0 0 0 0 0 0 -0.5368 1.3370 4.6113 H 0 0 0 0 0 0 -0.9344 2.8491 5.4189 H 0 0 0 0 0 0 -2.0099 1.4663 5.5303 H 0 0 0 0 0 0 1 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 2 19 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 17 1 0 0 0 4 18 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 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 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 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC00503365 > 4_S_18_5_3_17 > 28.2099 > 5.65132e-05 > 1 > 4_S_18_5_3_17 > 4_S_18_5_3_17 > ZINC00503365-918 $$$$ ZINC00503366 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5483 1.2386 0.2582 C 0 0 0 0 0 0 -0.6059 1.5744 1.2248 C 0 0 0 0 0 0 -0.9729 3.0684 1.2205 C 0 0 0 0 0 0 0.0691 3.9585 1.9405 C 0 0 1 0 0 0 0.8006 3.2245 3.0072 N 0 0 0 0 0 0 0.3910 2.0016 3.4944 C 0 0 0 0 0 0 0.7245 1.3422 4.9883 S 0 0 0 0 0 0 -0.2175 1.2041 2.5815 N 0 0 0 0 0 0 1.8086 4.0273 3.7318 C 0 0 0 0 0 0 3.2432 3.5866 3.3930 C 0 0 0 0 0 0 4.2690 4.4313 4.1196 C 0 0 0 0 0 0 4.8269 5.5662 3.4947 C 0 0 0 0 0 0 5.7754 6.3531 4.1768 C 0 0 0 0 0 0 6.1672 6.0088 5.4852 C 0 0 0 0 0 0 5.6093 4.8778 6.1121 C 0 0 0 0 0 0 4.6609 4.0904 5.4309 C 0 0 0 0 0 0 1.0287 4.6045 0.9133 C 0 0 0 0 0 0 -0.6729 5.0297 2.4935 O 0 0 0 0 0 0 -1.8395 0.7408 0.8298 C 0 0 0 0 0 0 0.7091 0.1618 0.1910 H 0 0 0 0 0 0 1.4949 1.6727 0.5778 H 0 0 0 0 0 0 0.3402 1.5992 -0.7499 H 0 0 0 0 0 0 -1.1667 3.4225 0.2068 H 0 0 0 0 0 0 -1.9316 3.1684 1.7349 H 0 0 0 0 0 0 -0.4646 0.2816 2.9081 H 0 0 0 0 0 0 1.7000 5.0854 3.4971 H 0 0 0 0 0 0 1.6498 3.9797 4.8095 H 0 0 0 0 0 0 3.3989 2.5409 3.6617 H 0 0 0 0 0 0 3.4208 3.6535 2.3194 H 0 0 0 0 0 0 4.5289 5.8388 2.4926 H 0 0 0 0 0 0 6.2018 7.2218 3.6967 H 0 0 0 0 0 0 6.8943 6.6128 6.0084 H 0 0 0 0 0 0 5.9072 4.6141 7.1165 H 0 0 0 0 0 0 4.2327 3.2257 5.9186 H 0 0 0 0 0 0 1.6854 3.8742 0.4453 H 0 0 0 0 0 0 0.4722 5.0948 0.1137 H 0 0 0 0 0 0 1.6646 5.3725 1.3521 H 0 0 0 0 0 0 -0.4759 5.0970 3.4166 H 0 0 0 0 0 0 -1.6246 -0.3287 0.8360 H 0 0 0 0 0 0 -2.6760 0.9087 1.5101 H 0 0 0 0 0 0 -2.1822 0.9967 -0.1738 H 0 0 0 0 0 0 1 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 2 19 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 17 1 0 0 0 4 18 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 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 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 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC00503366 > 4_R_18_5_3_17 > 26.0129 > 0.000123571 > 1 > 4_R_18_5_3_17 > 4_R_18_5_3_17 > ZINC00503366-919 $$$$ ZINC00504692 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7352 1.6319 -0.1972 C 0 0 0 0 0 0 1.2825 2.0542 -0.1214 C 0 0 0 0 0 0 0.9450 3.4053 0.0681 C 0 0 0 0 0 0 -0.4067 3.7881 0.1346 C 0 0 0 0 0 0 -1.4484 2.8388 0.0137 C 0 0 0 0 0 0 -1.1010 1.4670 -0.1833 C 0 0 0 0 0 0 0.2605 1.0953 -0.2477 C 0 0 0 0 0 0 -2.1319 0.3560 -0.3352 C 0 0 0 0 0 0 -2.8254 3.3804 0.1047 C 0 0 0 0 0 0 -3.8917 2.6648 0.0649 N 0 0 0 0 0 0 -5.0847 3.3005 0.1605 N 0 0 0 0 0 0 -6.2733 2.6819 0.0747 C 0 0 0 0 0 0 -6.3969 1.4841 -0.1813 O 0 0 0 0 0 0 -7.4626 3.5487 0.2356 C 0 0 0 0 0 0 -8.7068 3.2752 -0.2520 C 0 0 0 0 0 0 -9.4705 4.4064 0.1621 C 0 0 0 0 0 0 -8.7518 5.2859 0.8536 N 0 0 0 0 0 0 -7.5154 4.7501 0.9030 N 0 0 0 0 0 0 -6.7676 5.1811 1.4267 H 0 0 0 0 0 0 -10.9214 4.6857 -0.0834 C 0 0 0 0 0 0 3.0586 1.5827 -1.2372 H 0 0 0 0 0 0 3.3777 2.3380 0.3297 H 0 0 0 0 0 0 2.8766 0.6491 0.2536 H 0 0 0 0 0 0 1.7189 4.1534 0.1628 H 0 0 0 0 0 0 -0.6344 4.8339 0.2822 H 0 0 0 0 0 0 0.5278 0.0590 -0.3978 H 0 0 0 0 0 0 -2.7454 0.2737 0.5625 H 0 0 0 0 0 0 -2.7843 0.5484 -1.1876 H 0 0 0 0 0 0 -1.6613 -0.6135 -0.4984 H 0 0 0 0 0 0 -2.9188 4.4622 0.2138 H 0 0 0 0 0 0 -5.0505 4.3003 0.2635 H 0 0 0 0 0 0 -9.0109 2.4045 -0.8149 H 0 0 0 0 0 0 -11.4652 4.7754 0.8569 H 0 0 0 0 0 0 -11.0514 5.6168 -0.6348 H 0 0 0 0 0 0 -11.3849 3.8871 -0.6621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00504692 > 22.2594 > 8.5145e-05 > 1 > ZINC00504692-920 $$$$ ZINC00505704 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1887 1.4467 -0.4252 C 0 0 0 0 0 0 -0.0096 -0.0449 -0.1940 C 0 0 0 0 0 0 -0.0241 -0.5392 1.1258 C 0 0 0 0 0 0 0.1382 -1.9145 1.3725 C 0 0 0 0 0 0 0.3250 -2.8193 0.3040 C 0 0 0 0 0 0 0.3379 -2.3192 -1.0180 C 0 0 0 0 0 0 0.1606 -0.9384 -1.2798 C 0 0 0 0 0 0 0.1864 -0.3934 -2.5938 N 0 0 0 0 0 0 -0.0737 -0.9825 -3.7727 C 0 0 0 0 0 0 -0.2971 -2.1810 -3.9292 O 0 0 0 0 0 0 0.0045 -0.0579 -4.9530 C 0 0 0 0 0 0 -0.4618 1.2755 -4.8683 C 0 0 0 0 0 0 -0.3890 2.1294 -5.9881 C 0 0 0 0 0 0 0.1405 1.6490 -7.2026 C 0 0 0 0 0 0 0.5912 0.3176 -7.3017 C 0 0 0 0 0 0 0.5155 -0.5327 -6.1799 C 0 0 0 0 0 0 1.1431 -0.2035 -8.6123 C 0 0 0 0 0 0 -0.8945 3.5541 -5.8930 C 0 0 0 0 0 0 0.5102 -4.2611 0.5663 N 0 3 0 0 0 0 0.4417 -4.6495 1.7286 O 0 0 0 0 0 0 0.7301 -5.0042 -0.3843 O 0 5 0 0 0 0 0.6985 1.8704 -0.8966 H 0 0 0 0 0 0 -1.0508 1.6337 -1.0663 H 0 0 0 0 0 0 -0.3527 1.9781 0.5128 H 0 0 0 0 0 0 -0.1601 0.1331 1.9610 H 0 0 0 0 0 0 0.1251 -2.2762 2.3910 H 0 0 0 0 0 0 0.4962 -3.0187 -1.8253 H 0 0 0 0 0 0 0.3528 0.5963 -2.6604 H 0 0 0 0 0 0 -0.8948 1.6462 -3.9508 H 0 0 0 0 0 0 0.1904 2.2990 -8.0646 H 0 0 0 0 0 0 0.8505 -1.5585 -6.2543 H 0 0 0 0 0 0 0.3390 -0.6226 -9.2175 H 0 0 0 0 0 0 1.6213 0.5953 -9.1797 H 0 0 0 0 0 0 1.8850 -0.9837 -8.4395 H 0 0 0 0 0 0 -1.9519 3.5950 -6.1554 H 0 0 0 0 0 0 -0.7747 3.9457 -4.8827 H 0 0 0 0 0 0 -0.3471 4.2074 -6.5732 H 0 0 0 0 0 0 1 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 19 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 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 18 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 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00505704 > 9.08709 > 0.000193673 > 1 > ZINC00505704-921 $$$$ ZINC00505712 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.6387 -0.2020 0.9753 C 0 0 0 0 0 0 -8.4784 -0.9601 0.3641 C 0 0 0 0 0 0 -8.6867 -2.2357 -0.1973 C 0 0 0 0 0 0 -7.6060 -2.9514 -0.7498 C 0 0 0 0 0 0 -6.3148 -2.3857 -0.7431 C 0 0 0 0 0 0 -6.0962 -1.1017 -0.1988 C 0 0 0 0 0 0 -7.1852 -0.3981 0.3685 C 0 0 0 0 0 0 -4.7108 -0.5222 -0.1941 C 0 0 0 0 0 0 -3.7254 -1.2520 -0.1118 O 0 0 0 0 0 0 -4.6638 0.8065 -0.3715 N 0 0 0 0 0 0 -3.5501 1.6870 -0.4133 C 0 0 0 0 0 0 -2.2206 1.3266 -0.0802 C 0 0 0 0 0 0 -1.1750 2.2783 -0.1477 C 0 0 0 0 0 0 -1.4786 3.6005 -0.5497 C 0 0 0 0 0 0 -2.7998 3.9658 -0.8721 C 0 0 0 0 0 0 -3.8295 3.0117 -0.8006 C 0 0 0 0 0 0 -5.1014 3.3663 -1.1033 F 0 0 0 0 0 0 0.2112 1.9006 0.1987 N 0 3 0 0 0 0 0.4260 0.7533 0.5736 O 0 0 0 0 0 0 1.0834 2.7575 0.0976 O 0 5 0 0 0 0 -7.8275 -4.3294 -1.3379 C 0 0 0 0 0 0 -9.7227 -0.4364 2.0367 H 0 0 0 0 0 0 -9.5013 0.8744 0.8699 H 0 0 0 0 0 0 -10.5777 -0.4692 0.4896 H 0 0 0 0 0 0 -9.6757 -2.6715 -0.1953 H 0 0 0 0 0 0 -5.4811 -2.9365 -1.1572 H 0 0 0 0 0 0 -7.0344 0.5701 0.8237 H 0 0 0 0 0 0 -5.5582 1.2430 -0.5386 H 0 0 0 0 0 0 -1.9775 0.3230 0.2349 H 0 0 0 0 0 0 -0.6945 4.3423 -0.6077 H 0 0 0 0 0 0 -3.0270 4.9777 -1.1738 H 0 0 0 0 0 0 -7.7083 -5.0901 -0.5662 H 0 0 0 0 0 0 -8.8301 -4.4179 -1.7572 H 0 0 0 0 0 0 -7.1110 -4.5328 -2.1343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00505712 > 3.11236 > 0.000173896 > 1 > ZINC00505712-922 $$$$ ZINC00505728 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 8.4533 3.4745 0.5337 C 0 0 0 0 0 0 7.2187 4.2504 0.1236 C 0 0 0 0 0 0 7.3408 5.5770 -0.3358 C 0 0 0 0 0 0 6.1932 6.3102 -0.6971 C 0 0 0 0 0 0 4.9207 5.7110 -0.6022 C 0 0 0 0 0 0 4.7870 4.3770 -0.1611 C 0 0 0 0 0 0 5.9440 3.6546 0.2159 C 0 0 0 0 0 0 3.4214 3.7618 -0.0607 C 0 0 0 0 0 0 2.4469 4.4437 0.2492 O 0 0 0 0 0 0 3.3728 2.4604 -0.3927 N 0 0 0 0 0 0 2.2646 1.5701 -0.3868 C 0 0 0 0 0 0 2.5444 0.1897 -0.3308 C 0 0 0 0 0 0 1.4956 -0.7476 -0.3351 C 0 0 0 0 0 0 0.1563 -0.3203 -0.4031 C 0 0 0 0 0 0 -0.1456 1.0611 -0.4702 C 0 0 0 0 0 0 0.9164 1.9953 -0.4701 C 0 0 0 0 0 0 -1.5369 1.5420 -0.5504 N 0 3 0 0 0 0 -1.7396 2.6048 -1.1299 O 0 0 0 0 0 0 -2.4224 0.8786 -0.0224 O 0 5 0 0 0 0 -0.8179 -1.2606 -0.4271 F 0 0 0 0 0 0 6.3237 7.7421 -1.1733 C 0 0 0 0 0 0 8.6586 3.6291 1.5932 H 0 0 0 0 0 0 8.3205 2.4063 0.3607 H 0 0 0 0 0 0 9.3245 3.8006 -0.0353 H 0 0 0 0 0 0 8.3160 6.0385 -0.4003 H 0 0 0 0 0 0 4.0363 6.2741 -0.8682 H 0 0 0 0 0 0 5.8608 2.6468 0.5956 H 0 0 0 0 0 0 4.2708 2.0660 -0.6212 H 0 0 0 0 0 0 3.5637 -0.1655 -0.2775 H 0 0 0 0 0 0 1.7129 -1.8047 -0.2902 H 0 0 0 0 0 0 0.6663 3.0438 -0.5382 H 0 0 0 0 0 0 6.2768 8.4252 -0.3249 H 0 0 0 0 0 0 7.2720 7.8970 -1.6885 H 0 0 0 0 0 0 5.5200 7.9977 -1.8645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00505728 > 12.4799 > 0.000129311 > 1 > ZINC00505728-923 $$$$ ZINC00507019 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3325 3.0758 0.1009 C 0 0 0 0 0 0 -1.2897 1.6711 0.1758 C 0 0 0 0 0 0 -0.0512 1.0008 0.1454 C 0 0 0 0 0 0 1.1563 1.7270 0.0374 C 0 0 0 0 0 0 1.1038 3.1393 -0.0328 C 0 0 0 0 0 0 -0.1363 3.8101 -0.0033 C 0 0 0 0 0 0 2.3982 3.9274 -0.1478 C 0 0 0 0 0 0 3.5651 3.2513 0.6087 C 0 0 2 0 0 0 4.4887 3.7198 0.2647 H 0 0 0 0 0 0 3.6096 1.7581 0.2648 C 0 0 0 0 0 0 2.4705 1.0490 0.0185 C 0 0 0 0 0 0 2.5129 -0.3054 -0.3500 N 0 0 0 0 0 0 3.6657 -0.8724 -0.4649 C 0 0 0 0 0 0 4.8611 -0.2046 -0.2488 N 0 0 0 0 0 0 5.7359 -0.6884 -0.3640 H 0 0 0 0 0 0 4.9154 1.0933 0.1019 C 0 0 0 0 0 0 6.0087 1.6342 0.2557 O 0 0 0 0 0 0 3.8112 -2.6103 -0.9309 S 0 0 0 0 0 0 3.4530 3.4776 2.1422 C 0 0 0 0 0 0 3.4873 4.9509 2.5766 C 0 0 0 0 0 0 3.9422 4.9572 4.0428 C 0 0 0 0 0 0 4.4865 3.5532 4.3333 C 0 0 0 0 0 0 4.5824 2.8595 2.9747 C 0 0 0 0 0 0 -2.2824 3.5901 0.1245 H 0 0 0 0 0 0 -2.2064 1.1057 0.2580 H 0 0 0 0 0 0 -0.0312 -0.0771 0.2084 H 0 0 0 0 0 0 -0.1745 4.8883 -0.0598 H 0 0 0 0 0 0 2.6453 3.9820 -1.2088 H 0 0 0 0 0 0 2.2512 4.9573 0.1758 H 0 0 0 0 0 0 2.4994 -2.8408 -1.0393 H 0 0 0 0 0 0 2.5127 3.0472 2.4931 H 0 0 0 0 0 0 4.2114 5.5005 1.9732 H 0 0 0 0 0 0 2.5207 5.4408 2.4540 H 0 0 0 0 0 0 3.1108 5.1868 4.7106 H 0 0 0 0 0 0 4.7064 5.7190 4.2029 H 0 0 0 0 0 0 3.7844 3.0136 4.9705 H 0 0 0 0 0 0 5.4462 3.5766 4.8510 H 0 0 0 0 0 0 4.5004 1.7756 3.0619 H 0 0 0 0 0 0 5.5488 3.0836 2.5198 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 10 1 0 0 0 8 19 1 0 0 0 10 16 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 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 23 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 > ZINC00507019 > 8_S_10_19_7_9 > 6.68994 > 9.1695e-05 > 1 > 8_S_10_19_7_9 > 8_S_10_19_7_9 > ZINC00507019-924 $$$$ ZINC00507019 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3848 2.9941 0.0528 C 0 0 0 0 0 0 -1.3008 1.5911 0.1129 C 0 0 0 0 0 0 -0.0420 0.9601 0.0817 C 0 0 0 0 0 0 1.1484 1.7174 -0.0092 C 0 0 0 0 0 0 1.0504 3.1296 -0.0685 C 0 0 0 0 0 0 -0.2101 3.7631 -0.0388 C 0 0 0 0 0 0 2.3181 3.9671 -0.1744 C 0 0 0 0 0 0 3.5283 3.3284 0.5494 C 0 0 2 0 0 0 4.4224 3.8350 0.1855 H 0 0 0 0 0 0 3.6478 1.8443 0.1970 C 0 0 0 0 0 0 2.4839 1.0841 -0.0356 C 0 0 0 0 0 0 2.5523 -0.2276 -0.3308 N 0 0 0 0 0 0 3.7644 -0.7522 -0.4112 C 0 0 0 0 0 0 4.9245 -0.1387 -0.2402 N 0 0 0 0 0 0 5.9248 2.6658 0.6100 H 0 0 0 0 0 0 4.8715 1.1626 0.0612 C 0 0 0 0 0 0 6.0544 1.8130 0.2346 O 0 0 0 0 0 0 3.8335 -2.5085 -0.8084 S 0 0 0 0 0 0 3.4338 3.5575 2.0826 C 0 0 0 0 0 0 3.6700 5.0080 2.5285 C 0 0 0 0 0 0 4.0918 4.9382 4.0043 C 0 0 0 0 0 0 4.3521 3.4579 4.3119 C 0 0 0 0 0 0 4.4185 2.7656 2.9513 C 0 0 0 0 0 0 -2.3500 3.4794 0.0753 H 0 0 0 0 0 0 -2.2003 0.9966 0.1820 H 0 0 0 0 0 0 0.0147 -0.1179 0.1285 H 0 0 0 0 0 0 -0.2822 4.8401 -0.0875 H 0 0 0 0 0 0 2.5448 4.0559 -1.2378 H 0 0 0 0 0 0 2.1375 4.9828 0.1784 H 0 0 0 0 0 0 2.5091 -2.6323 -0.9108 H 0 0 0 0 0 0 2.4344 3.2634 2.4116 H 0 0 0 0 0 0 4.4739 5.4599 1.9458 H 0 0 0 0 0 0 2.7831 5.6282 2.3927 H 0 0 0 0 0 0 3.3131 5.3327 4.6588 H 0 0 0 0 0 0 4.9881 5.5369 4.1724 H 0 0 0 0 0 0 3.5181 3.0519 4.8869 H 0 0 0 0 0 0 5.2578 3.3052 4.9005 H 0 0 0 0 0 0 4.1699 1.7050 3.0173 H 0 0 0 0 0 0 5.4333 2.8511 2.5651 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 10 1 0 0 0 8 19 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 19 23 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 > ZINC00507019 > 8_S_10_19_7_9 > -66.9973 > 0.000117896 > 1 > 8_S_10_19_7_9 > 8_S_10_19_7_9 > ZINC00507019-925 $$$$ ZINC00507019 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3269 3.0639 0.1040 C 0 0 0 0 0 0 -1.2817 1.6609 0.2055 C 0 0 0 0 0 0 -0.0434 0.9901 0.1775 C 0 0 0 0 0 0 1.1619 1.7175 0.0394 C 0 0 0 0 0 0 1.1080 3.1289 -0.0419 C 0 0 0 0 0 0 -0.1326 3.7983 -0.0160 C 0 0 0 0 0 0 2.4036 3.9195 -0.1539 C 0 0 0 0 0 0 3.5734 3.2488 0.6078 C 0 0 2 0 0 0 4.4937 3.7236 0.2646 H 0 0 0 0 0 0 3.6214 1.7557 0.2631 C 0 0 0 0 0 0 2.4845 1.0595 0.0162 C 0 0 0 0 0 0 2.5234 -0.2641 -0.3854 N 0 0 0 0 0 0 3.7678 -0.8547 -0.4983 C 0 0 0 0 0 0 4.9099 -0.2830 -0.2866 N 0 0 0 0 0 0 1.6528 -0.7039 -0.6329 H 0 0 0 0 0 0 4.9233 1.0703 0.0872 C 0 0 0 0 0 0 5.9901 1.6578 0.2601 O 0 0 0 0 0 0 3.7372 -2.5961 -0.9958 S 0 0 0 0 0 0 3.4570 3.4730 2.1406 C 0 0 0 0 0 0 3.4804 4.9458 2.5774 C 0 0 0 0 0 0 3.9336 4.9524 4.0444 C 0 0 0 0 0 0 4.4810 3.5494 4.3348 C 0 0 0 0 0 0 4.5882 2.8606 2.9747 C 0 0 0 0 0 0 -2.2769 3.5782 0.1277 H 0 0 0 0 0 0 -2.1989 1.0999 0.3124 H 0 0 0 0 0 0 -0.0352 -0.0836 0.2814 H 0 0 0 0 0 0 -0.1721 4.8760 -0.0830 H 0 0 0 0 0 0 2.6544 3.9737 -1.2140 H 0 0 0 0 0 0 2.2536 4.9495 0.1680 H 0 0 0 0 0 0 2.4162 -2.7517 -1.0818 H 0 0 0 0 0 0 2.5191 3.0358 2.4893 H 0 0 0 0 0 0 4.2012 5.5018 1.9760 H 0 0 0 0 0 0 2.5104 5.4289 2.4545 H 0 0 0 0 0 0 3.1016 5.1804 4.7119 H 0 0 0 0 0 0 4.6964 5.7154 4.2052 H 0 0 0 0 0 0 3.7765 3.0051 4.9653 H 0 0 0 0 0 0 5.4369 3.5744 4.8593 H 0 0 0 0 0 0 4.5147 1.7754 3.0569 H 0 0 0 0 0 0 5.5548 3.0945 2.5258 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 10 1 0 0 0 8 19 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 23 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 > ZINC00507019 > 8_S_10_19_7_9 > 26.8366 > 7.47008e-05 > 1 > 8_S_10_19_7_9 > 8_S_10_19_7_9 > ZINC00507019-926 $$$$ ZINC00508501 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.1905 0.1611 0.9726 C 0 0 0 0 0 0 4.7871 0.5963 0.6048 C 0 0 0 0 0 0 4.5693 1.8600 0.0225 C 0 0 0 0 0 0 3.2668 2.2703 -0.3274 C 0 0 0 0 0 0 2.1731 1.3988 -0.1014 C 0 0 0 0 0 0 2.3872 0.1351 0.5019 C 0 0 0 0 0 0 3.6959 -0.2605 0.8461 C 0 0 0 0 0 0 1.2304 -0.8117 0.7709 C 0 0 0 0 0 0 0.8524 1.8272 -0.3991 N 0 0 0 0 0 0 0.1739 1.6533 -1.5666 C 0 0 0 0 0 0 0.8045 0.8717 -2.9100 S 0 0 0 0 0 0 -1.0559 2.2185 -1.4156 N 0 0 0 0 0 0 -2.1119 2.3305 -2.2470 C 0 0 0 0 0 0 -2.2018 1.9189 -3.4022 O 0 0 0 0 0 0 -3.2537 3.0390 -1.6337 C 0 0 0 0 0 0 -4.4859 3.3494 -2.1414 C 0 0 0 0 0 0 -5.1905 4.0384 -1.1147 C 0 0 0 0 0 0 -4.3377 4.1008 -0.0496 C 0 0 0 0 0 0 -3.1529 3.4972 -0.3471 O 0 0 0 0 0 0 3.0631 3.6374 -0.9571 C 0 0 0 0 0 0 6.4226 0.4623 1.9942 H 0 0 0 0 0 0 6.2933 -0.9220 0.9005 H 0 0 0 0 0 0 6.9252 0.6119 0.3048 H 0 0 0 0 0 0 5.4084 2.5156 -0.1598 H 0 0 0 0 0 0 3.8662 -1.2286 1.2944 H 0 0 0 0 0 0 0.7696 -1.1163 -0.1694 H 0 0 0 0 0 0 1.5628 -1.7121 1.2875 H 0 0 0 0 0 0 0.4734 -0.3291 1.3883 H 0 0 0 0 0 0 0.3968 2.3086 0.3572 H 0 0 0 0 0 0 -1.2581 2.6461 -0.5289 H 0 0 0 0 0 0 -4.8272 3.1032 -3.1374 H 0 0 0 0 0 0 -6.1944 4.4375 -1.1519 H 0 0 0 0 0 0 -4.4124 4.5180 0.9452 H 0 0 0 0 0 0 2.3491 4.2246 -0.3803 H 0 0 0 0 0 0 3.9970 4.1973 -1.0077 H 0 0 0 0 0 0 2.6829 3.5285 -1.9734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00508501 > 9.55521 > 8.75841e-05 > 1 > ZINC00508501-927 $$$$ ZINC00509885 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2107 2.2814 0.0841 C 0 0 0 0 0 0 -1.1766 3.6890 0.0420 C 0 0 0 0 0 0 0.0453 4.3574 -0.1705 C 0 0 0 0 0 0 1.2301 3.6178 -0.3422 C 0 0 0 0 0 0 1.1971 2.2108 -0.3018 C 0 0 0 0 0 0 -0.0242 1.5377 -0.0868 C 0 0 0 0 0 0 -0.0601 0.0216 -0.0261 C 0 0 0 0 0 0 -0.0559 -0.5373 1.4081 C 0 0 1 0 0 0 -0.9200 -0.2006 1.9817 H 0 0 0 0 0 0 0.0552 -2.0457 1.4693 C 0 0 0 0 0 0 -0.7816 -2.7951 0.9673 O 0 0 0 0 0 0 1.1718 -2.3880 2.1344 N 0 0 0 0 0 0 1.8705 -1.2833 2.5314 C 0 0 0 0 0 0 3.3016 -1.1162 3.3642 S 0 0 0 0 0 0 1.1735 -0.2160 2.0969 N 0 0 0 0 0 0 1.5511 -3.8063 2.3651 C 0 0 0 0 0 0 1.5625 -4.2216 3.8547 C 0 0 0 0 0 0 1.8052 -5.7333 3.9950 C 0 0 0 0 0 0 3.0975 -6.1596 3.2770 C 0 0 0 0 0 0 3.0792 -5.7491 1.7944 C 0 0 0 0 0 0 2.8458 -4.2376 1.6374 C 0 0 0 0 0 0 0.0923 5.7188 -0.2113 O 0 0 0 0 0 0 -2.1524 1.7773 0.2476 H 0 0 0 0 0 0 -2.0935 4.2443 0.1739 H 0 0 0 0 0 0 2.1659 4.1324 -0.5073 H 0 0 0 0 0 0 2.1147 1.6563 -0.4374 H 0 0 0 0 0 0 -0.9577 -0.3215 -0.5440 H 0 0 0 0 0 0 0.7780 -0.3828 -0.5969 H 0 0 0 0 0 0 1.4918 0.7282 2.2567 H 0 0 0 0 0 0 0.7695 -4.4243 1.9180 H 0 0 0 0 0 0 2.3391 -3.6945 4.4072 H 0 0 0 0 0 0 0.6147 -3.9595 4.3265 H 0 0 0 0 0 0 0.9581 -6.2820 3.5810 H 0 0 0 0 0 0 1.8601 -6.0036 5.0502 H 0 0 0 0 0 0 3.2309 -7.2387 3.3620 H 0 0 0 0 0 0 3.9569 -5.7039 3.7713 H 0 0 0 0 0 0 2.2949 -6.2986 1.2719 H 0 0 0 0 0 0 4.0198 -6.0303 1.3195 H 0 0 0 0 0 0 2.7841 -3.9867 0.5778 H 0 0 0 0 0 0 3.7147 -3.7110 2.0299 H 0 0 0 0 0 0 -0.7497 6.1343 -0.1100 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 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 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 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00509885 > 8_S_15_10_7_9 > 15.9747 > 5.3297e-05 > 1 > 8_S_15_10_7_9 > 8_S_15_10_7_9 > ZINC00509885-928 $$$$ ZINC00510125 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5560 -2.8974 -1.9845 C 0 0 0 0 0 0 1.1492 -2.1079 -0.7576 C 0 0 0 0 0 0 0.1512 -2.6030 0.1041 C 0 0 0 0 0 0 -0.2206 -1.8692 1.2467 C 0 0 0 0 0 0 0.4009 -0.6380 1.5507 C 0 0 0 0 0 0 1.3850 -0.1329 0.6634 C 0 0 0 0 0 0 1.7595 -0.8691 -0.4771 C 0 0 0 0 0 0 1.9815 1.0734 0.8912 O 0 0 0 0 0 0 0.0287 0.0755 2.7842 C 0 0 0 0 0 0 -0.1376 -0.3870 4.1288 C 0 0 0 0 0 0 -0.5581 0.6902 4.8528 C 0 0 0 0 0 0 -0.5778 1.7449 3.9700 N 0 0 0 0 0 0 -0.8418 2.6960 4.1993 H 0 0 0 0 0 0 -0.2089 1.3877 2.7208 N 0 0 0 0 0 0 0.0680 -1.7427 4.7007 C 0 0 0 0 0 0 -0.6026 -2.1141 5.6649 O 0 0 0 0 0 0 1.1304 -2.6048 4.0972 C 0 0 0 0 0 0 2.3776 -2.0173 3.7745 C 0 0 0 0 0 0 3.4077 -2.7794 3.1941 C 0 0 0 0 0 0 3.2090 -4.1471 2.9415 C 0 0 0 0 0 0 1.9820 -4.7503 3.2707 C 0 0 0 0 0 0 0.9380 -3.9939 3.8472 C 0 0 0 0 0 0 -0.3708 -4.7035 4.1642 C 0 0 0 0 0 0 0.9136 -2.6405 -2.8270 H 0 0 0 0 0 0 2.5886 -2.6825 -2.2613 H 0 0 0 0 0 0 1.4736 -3.9691 -1.8016 H 0 0 0 0 0 0 -0.3286 -3.5488 -0.1030 H 0 0 0 0 0 0 -0.9823 -2.2635 1.9019 H 0 0 0 0 0 0 2.5162 -0.4723 -1.1381 H 0 0 0 0 0 0 1.4579 1.5616 1.5204 H 0 0 0 0 0 0 -0.8196 0.7860 5.8975 H 0 0 0 0 0 0 2.5525 -0.9669 3.9607 H 0 0 0 0 0 0 4.3486 -2.3127 2.9402 H 0 0 0 0 0 0 3.9983 -4.7341 2.4948 H 0 0 0 0 0 0 1.8468 -5.8037 3.0714 H 0 0 0 0 0 0 -1.2197 -4.1686 3.7380 H 0 0 0 0 0 0 -0.3845 -5.7158 3.7598 H 0 0 0 0 0 0 -0.5125 -4.7752 5.2432 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 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 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 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 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00510125 > 38.4251 > 9.21815e-05 > 1 > ZINC00510125-929 $$$$ ZINC00510125 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.4593 -2.7383 -2.1158 C 0 0 0 0 0 0 1.0825 -2.0132 -0.8400 C 0 0 0 0 0 0 0.1913 -2.6065 0.0729 C 0 0 0 0 0 0 -0.1554 -1.9305 1.2570 C 0 0 0 0 0 0 0.3856 -0.6619 1.5628 C 0 0 0 0 0 0 1.2649 -0.0601 0.6231 C 0 0 0 0 0 0 1.6116 -0.7376 -0.5645 C 0 0 0 0 0 0 1.7940 1.1823 0.8404 O 0 0 0 0 0 0 0.0059 -0.0022 2.8183 C 0 0 0 0 0 0 -0.2018 -0.4364 4.1041 C 0 0 0 0 0 0 -0.6501 0.7024 4.8282 C 0 0 0 0 0 0 -0.6662 1.7914 4.0706 N 0 0 0 0 0 0 -0.1213 1.9676 2.0680 H 0 0 0 0 0 0 -0.2637 1.3487 2.8581 N 0 0 0 0 0 0 -0.0229 -1.7841 4.6998 C 0 0 0 0 0 0 -0.7582 -2.1709 5.6084 O 0 0 0 0 0 0 1.0929 -2.6304 4.1698 C 0 0 0 0 0 0 2.3425 -2.0171 3.9099 C 0 0 0 0 0 0 3.4242 -2.7620 3.4056 C 0 0 0 0 0 0 3.2735 -4.1377 3.1632 C 0 0 0 0 0 0 2.0433 -4.7658 3.4273 C 0 0 0 0 0 0 0.9492 -4.0275 3.9299 C 0 0 0 0 0 0 -0.3570 -4.7666 4.1848 C 0 0 0 0 0 0 0.7680 -2.4758 -2.9170 H 0 0 0 0 0 0 2.4690 -2.4744 -2.4319 H 0 0 0 0 0 0 1.4253 -3.8191 -1.9739 H 0 0 0 0 0 0 -0.2304 -3.5813 -0.1274 H 0 0 0 0 0 0 -0.8451 -2.3991 1.9424 H 0 0 0 0 0 0 2.2842 -0.2806 -1.2753 H 0 0 0 0 0 0 2.4637 1.4197 0.2170 H 0 0 0 0 0 0 -0.9299 0.7755 5.8697 H 0 0 0 0 0 0 2.4790 -0.9604 4.0946 H 0 0 0 0 0 0 4.3694 -2.2773 3.2082 H 0 0 0 0 0 0 4.1029 -4.7132 2.7785 H 0 0 0 0 0 0 1.9455 -5.8255 3.2401 H 0 0 0 0 0 0 -1.1962 -4.2562 3.7119 H 0 0 0 0 0 0 -0.3258 -5.7822 3.7899 H 0 0 0 0 0 0 -0.5522 -4.8328 5.2558 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 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 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 31 1 0 0 0 11 12 2 0 0 0 12 14 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 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 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00510125 > 36.1525 > 0.000112723 > 1 > ZINC00510125-930 $$$$ ZINC00510393 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.3064 0.2764 0.1525 C 0 0 0 0 0 0 1.4906 -0.3210 0.6267 C 0 0 0 0 0 0 2.2179 0.2826 1.6689 C 0 0 0 0 0 0 1.7580 1.4833 2.2436 C 0 0 0 0 0 0 0.5741 2.0805 1.7684 C 0 0 0 0 0 0 -0.1535 1.4885 0.7093 C 0 0 0 0 0 0 -1.3975 2.0903 0.1910 C 0 0 0 0 0 0 -1.5662 3.3286 -0.1273 N 0 0 0 0 0 0 -0.5073 4.1791 -0.1093 N 0 0 0 0 0 0 -0.5735 5.4984 -0.3354 C 0 0 0 0 0 0 -1.6236 6.1067 -0.5354 O 0 0 0 0 0 0 0.7533 6.1768 -0.2388 C 0 0 0 0 0 0 1.9119 5.6125 -0.7230 C 0 0 0 0 0 0 3.2926 6.6439 -0.4862 S 0 0 0 0 0 0 2.2945 7.8558 0.2638 C 0 0 0 0 0 0 0.9740 7.4819 0.3147 C 0 0 0 0 0 0 -0.0808 8.3956 0.8864 C 0 0 0 0 0 0 0.5174 9.5687 1.6917 C 0 0 0 0 0 0 1.7445 10.1914 0.9976 C 0 0 0 0 0 0 2.8509 9.1475 0.7651 C 0 0 0 0 0 0 3.3621 -0.3063 2.1157 O 0 0 0 0 0 0 -0.2410 -0.1986 -0.6493 H 0 0 0 0 0 0 1.8417 -1.2455 0.1909 H 0 0 0 0 0 0 2.2999 1.9520 3.0522 H 0 0 0 0 0 0 0.2190 2.9908 2.2316 H 0 0 0 0 0 0 -2.2463 1.4185 0.0573 H 0 0 0 0 0 0 0.3888 3.7734 0.1090 H 0 0 0 0 0 0 2.0395 4.6692 -1.2330 H 0 0 0 0 0 0 -0.7745 7.8396 1.5180 H 0 0 0 0 0 0 -0.6807 8.7963 0.0683 H 0 0 0 0 0 0 0.8278 9.2008 2.6705 H 0 0 0 0 0 0 -0.2477 10.3231 1.8769 H 0 0 0 0 0 0 2.1331 11.0330 1.5717 H 0 0 0 0 0 0 1.4282 10.5944 0.0344 H 0 0 0 0 0 0 3.3777 8.9617 1.7015 H 0 0 0 0 0 0 3.5917 9.5366 0.0658 H 0 0 0 0 0 0 3.7816 0.1491 2.8294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00510393 > 19.0652 > 9.63203e-05 > 1 > ZINC00510393-931 $$$$ ZINC00510906 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3432 1.6718 0.1250 C 0 0 0 0 0 0 0.3057 0.1716 0.1000 C 0 0 0 0 0 0 0.3566 -0.6044 1.2975 C 0 0 0 0 0 0 0.3055 -1.9530 1.0758 C 0 0 0 0 0 0 0.1901 -2.3150 -0.6174 S 0 0 0 0 0 0 0.2224 -0.6150 -1.0302 C 0 0 0 0 0 0 0.1514 -0.2007 -2.4826 C 0 0 1 0 0 0 0.2540 0.8799 -2.5666 H 0 0 0 0 0 0 1.2940 -0.8089 -3.2982 C 0 0 0 0 0 0 1.0626 -1.6483 -4.3355 C 0 0 0 0 0 0 -0.2082 -1.9876 -4.7306 O 0 0 0 0 0 0 -1.3089 -1.4024 -4.1571 C 0 0 0 0 0 0 -1.2060 -0.5413 -3.1070 C 0 0 0 0 0 0 -2.3752 0.1607 -2.4877 C 0 0 0 0 0 0 -2.2912 1.2586 -1.9326 O 0 0 0 0 0 0 -3.5420 -0.5112 -2.6006 O 0 0 0 0 0 0 -4.7128 0.0356 -2.0184 C 0 0 0 0 0 0 -2.4595 -1.7920 -4.8170 N 0 0 0 0 0 0 2.1004 -2.3226 -5.2180 C 0 0 0 0 0 0 2.6792 -0.4489 -2.8924 C 0 0 0 0 0 0 3.6164 -1.2464 -2.8867 O 0 0 0 0 0 0 2.9717 0.9829 -2.4594 C 0 0 0 0 0 0 1.3675 2.0403 0.1649 H 0 0 0 0 0 0 -0.1374 2.1186 -0.7432 H 0 0 0 0 0 0 -0.1753 2.0600 1.0017 H 0 0 0 0 0 0 0.4277 -0.1484 2.2748 H 0 0 0 0 0 0 0.3288 -2.7558 1.7983 H 0 0 0 0 0 0 -4.9470 1.0070 -2.4558 H 0 0 0 0 0 0 -5.5596 -0.6289 -2.1889 H 0 0 0 0 0 0 -4.5883 0.1600 -0.9418 H 0 0 0 0 0 0 -2.4244 -2.5769 -5.4515 H 0 0 0 0 0 0 -3.3537 -1.6378 -4.3683 H 0 0 0 0 0 0 2.6553 -3.0684 -4.6480 H 0 0 0 0 0 0 1.6257 -2.8263 -6.0603 H 0 0 0 0 0 0 2.8070 -1.5939 -5.6158 H 0 0 0 0 0 0 2.7699 1.0957 -1.3957 H 0 0 0 0 0 0 4.0210 1.2185 -2.6358 H 0 0 0 0 0 0 2.3618 1.6922 -3.0175 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 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 19 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 17 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 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 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 > ZINC00510906 > 7_S_6_13_9_8 > 28.6109 > 0.000138298 > 1 > 7_S_6_13_9_8 > 7_S_6_13_9_8 > ZINC00510906-932 $$$$ ZINC00510907 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.3115 2.5740 1.3137 C 0 0 0 0 0 0 4.2866 1.8646 2.1497 C 0 0 0 0 0 0 4.4746 1.6446 3.5479 C 0 0 0 0 0 0 3.4373 0.9775 4.1391 C 0 0 0 0 0 0 2.1923 0.5940 2.9928 S 0 0 0 0 0 0 3.0859 1.3582 1.6970 C 0 0 0 0 0 0 2.5018 1.3799 0.3026 C 0 0 2 0 0 0 3.1475 1.9511 -0.3624 H 0 0 0 0 0 0 1.1353 2.0673 0.2751 C 0 0 0 0 0 0 0.0139 1.4116 -0.1082 C 0 0 0 0 0 0 0.0381 0.0999 -0.5142 O 0 0 0 0 0 0 1.2232 -0.5775 -0.6538 C 0 0 0 0 0 0 2.4177 -0.0256 -0.3025 C 0 0 0 0 0 0 3.7378 -0.7081 -0.4891 C 0 0 0 0 0 0 4.7964 -0.1012 -0.6668 O 0 0 0 0 0 0 3.6678 -2.0571 -0.4582 O 0 0 0 0 0 0 4.8597 -2.8135 -0.5850 C 0 0 0 0 0 0 1.0026 -1.8232 -1.2110 N 0 0 0 0 0 0 -1.3978 1.9713 -0.1742 C 0 0 0 0 0 0 1.0870 3.4910 0.7038 C 0 0 0 0 0 0 0.1779 3.9676 1.3826 O 0 0 0 0 0 0 2.2164 4.4252 0.2857 C 0 0 0 0 0 0 5.1853 3.6547 1.3676 H 0 0 0 0 0 0 6.3203 2.3479 1.6589 H 0 0 0 0 0 0 5.2703 2.2864 0.2649 H 0 0 0 0 0 0 5.3601 1.9810 4.0683 H 0 0 0 0 0 0 3.3252 0.6878 5.1738 H 0 0 0 0 0 0 4.6335 -3.8781 -0.5301 H 0 0 0 0 0 0 5.3453 -2.6159 -1.5415 H 0 0 0 0 0 0 5.5590 -2.5716 0.2166 H 0 0 0 0 0 0 0.0620 -2.1889 -1.2486 H 0 0 0 0 0 0 1.7355 -2.5190 -1.1529 H 0 0 0 0 0 0 -2.0741 1.2635 -0.6537 H 0 0 0 0 0 0 -1.7737 2.1700 0.8299 H 0 0 0 0 0 0 -1.4229 2.9004 -0.7439 H 0 0 0 0 0 0 2.5964 4.1620 -0.7006 H 0 0 0 0 0 0 1.8565 5.4533 0.2523 H 0 0 0 0 0 0 3.0280 4.3703 1.0090 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 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 19 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 17 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 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 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 > ZINC00510907 > 7_R_6_13_9_8 > 28.6109 > 8.9161e-05 > 1 > 7_R_6_13_9_8 > 7_R_6_13_9_8 > ZINC00510907-933 $$$$ ZINC00510990 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.3781 -0.3035 0.2906 C 0 0 0 0 0 0 -6.3083 -1.0311 -0.2604 C 0 0 0 0 0 0 -5.0119 -0.4807 -0.2961 C 0 0 0 0 0 0 -4.7741 0.8228 0.2282 C 0 0 0 0 0 0 -5.8608 1.5392 0.7779 C 0 0 0 0 0 0 -7.1521 0.9823 0.8096 C 0 0 0 0 0 0 -8.6808 2.0350 1.6027 Br 0 0 0 0 0 0 -3.4542 1.4890 0.2386 C 0 0 0 0 0 0 -2.3922 0.9398 -0.2320 N 0 0 0 0 0 0 -1.2350 1.6394 -0.1719 N 0 0 0 0 0 0 -0.0641 1.1719 -0.6298 C 0 0 0 0 0 0 0.0576 0.0618 -1.1460 O 0 0 0 0 0 0 1.1548 2.0947 -0.4845 C 0 0 0 0 0 0 1.7471 2.4457 -1.8663 C 0 0 0 0 0 0 2.9845 3.3509 -1.7366 C 0 0 0 0 0 0 4.0511 2.7068 -0.8366 C 0 0 0 0 0 0 3.4740 2.3454 0.5413 C 0 0 0 0 0 0 2.2353 1.4430 0.4052 C 0 0 0 0 0 0 -4.0247 -1.2472 -0.8466 O 0 0 0 0 0 0 -8.3702 -0.7300 0.3155 H 0 0 0 0 0 0 -6.4807 -2.0202 -0.6600 H 0 0 0 0 0 0 -5.7180 2.5296 1.1844 H 0 0 0 0 0 0 -3.3997 2.4905 0.6689 H 0 0 0 0 0 0 -1.2806 2.5571 0.2430 H 0 0 0 0 0 0 0.8337 3.0211 -0.0066 H 0 0 0 0 0 0 2.0222 1.5304 -2.3943 H 0 0 0 0 0 0 0.9944 2.9368 -2.4845 H 0 0 0 0 0 0 2.6924 4.3182 -1.3258 H 0 0 0 0 0 0 3.4036 3.5497 -2.7238 H 0 0 0 0 0 0 4.8996 3.3823 -0.7208 H 0 0 0 0 0 0 4.4384 1.8069 -1.3171 H 0 0 0 0 0 0 3.2092 3.2566 1.0793 H 0 0 0 0 0 0 4.2342 1.8436 1.1413 H 0 0 0 0 0 0 1.8277 1.2251 1.3934 H 0 0 0 0 0 0 2.5328 0.4816 -0.0183 H 0 0 0 0 0 0 -3.1765 -0.8111 -0.8363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00510990 > 15.2573 > 0.000127755 > 1 > ZINC00510990-934 $$$$ ZINC00511107 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1733 3.0353 -0.3305 C 0 0 0 0 0 0 1.1867 1.7265 0.2152 C 0 0 0 0 0 0 -0.0081 1.1149 0.6603 C 0 0 0 0 0 0 -1.1985 1.8522 0.5401 C 0 0 0 0 0 0 -1.2160 3.1354 0.0057 C 0 0 0 0 0 0 -0.0372 3.7584 -0.4416 C 0 0 0 0 0 0 -2.5936 3.5998 0.0294 C 0 0 0 0 0 0 -3.0199 4.7464 -0.3831 N 0 0 0 0 0 0 -4.3471 5.0258 -0.2900 N 0 0 0 0 0 0 -4.9083 6.1760 -0.6827 C 0 0 0 0 0 0 -4.2661 7.1045 -1.1729 O 0 0 0 0 0 0 -6.4271 6.3004 -0.4944 C 0 0 0 0 0 0 -7.1360 6.4982 -1.8515 C 0 0 0 0 0 0 -8.6572 6.6482 -1.6768 C 0 0 0 0 0 0 -8.9947 7.7988 -0.7152 C 0 0 0 0 0 0 -8.2907 7.6175 0.6390 C 0 0 0 0 0 0 -6.7703 7.4653 0.4589 C 0 0 0 0 0 0 -3.3669 2.4670 0.6259 C 0 0 0 0 0 0 -4.5822 2.4447 0.8276 O 0 0 0 0 0 0 -2.5012 1.4819 0.9012 N 0 0 0 0 0 0 2.0970 3.4861 -0.6654 H 0 0 0 0 0 0 2.1219 1.1900 0.2918 H 0 0 0 0 0 0 -0.0001 0.1177 1.0764 H 0 0 0 0 0 0 -0.0622 4.7568 -0.8555 H 0 0 0 0 0 0 -4.9127 4.2815 0.1110 H 0 0 0 0 0 0 -6.7961 5.3752 -0.0487 H 0 0 0 0 0 0 -6.7391 7.3843 -2.3507 H 0 0 0 0 0 0 -6.9222 5.6565 -2.5117 H 0 0 0 0 0 0 -9.0769 5.7161 -1.2958 H 0 0 0 0 0 0 -9.1265 6.8240 -2.6455 H 0 0 0 0 0 0 -10.0739 7.8593 -0.5698 H 0 0 0 0 0 0 -8.6905 8.7473 -1.1604 H 0 0 0 0 0 0 -8.6905 6.7382 1.1459 H 0 0 0 0 0 0 -8.5043 8.4694 1.2856 H 0 0 0 0 0 0 -6.2985 7.3062 1.4294 H 0 0 0 0 0 0 -6.3562 8.3971 0.0688 H 0 0 0 0 0 0 -2.7457 0.5939 1.3116 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 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 M END > ZINC00511107 > 46.1972 > 0.000113885 > 1 > ZINC00511107-935 $$$$ ZINC00512594 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.2934 4.2406 0.9314 C 0 0 0 0 0 0 1.2694 3.5814 -0.0630 C 0 0 0 0 0 0 2.6728 4.1717 0.1952 C 0 0 0 0 0 0 0.8627 3.9537 -1.5025 C 0 0 0 0 0 0 1.2207 2.0519 0.1066 C 0 0 0 0 0 0 0.0008 1.3675 -0.1038 C 0 0 0 0 0 0 -0.0835 -0.0300 0.0449 C 0 0 0 0 0 0 1.0554 -0.7820 0.3969 C 0 0 0 0 0 0 2.2747 -0.1062 0.6279 C 0 0 0 0 0 0 2.3568 1.2926 0.4799 C 0 0 0 0 0 0 0.9457 -2.2711 0.5602 C 0 0 0 0 0 0 -0.0910 -2.7888 0.9735 O 0 0 0 0 0 0 2.0210 -2.9634 0.1553 N 0 0 0 0 0 0 2.1301 -4.3132 0.2157 N 0 0 0 0 0 0 3.2095 -4.8379 -0.2398 C 0 0 0 0 0 0 3.4327 -6.2616 -0.2217 C 0 0 0 0 0 0 2.6759 -7.3059 0.2351 C 0 0 0 0 0 0 3.4024 -8.5096 -0.0099 C 0 0 0 0 0 0 4.5848 -8.1737 -0.6110 C 0 0 0 0 0 0 4.5945 -6.7990 -0.7367 N 0 0 0 0 0 0 5.3457 -6.2645 -1.1492 H 0 0 0 0 0 0 0.5445 3.9780 1.9598 H 0 0 0 0 0 0 0.3186 5.3280 0.8549 H 0 0 0 0 0 0 -0.7381 3.9326 0.7609 H 0 0 0 0 0 0 3.4139 3.7656 -0.4941 H 0 0 0 0 0 0 2.6768 5.2543 0.0636 H 0 0 0 0 0 0 3.0114 3.9759 1.2133 H 0 0 0 0 0 0 -0.1543 3.6398 -1.7372 H 0 0 0 0 0 0 0.9087 5.0311 -1.6643 H 0 0 0 0 0 0 1.5243 3.4838 -2.2311 H 0 0 0 0 0 0 -0.8904 1.9119 -0.3782 H 0 0 0 0 0 0 -1.0290 -0.5308 -0.1128 H 0 0 0 0 0 0 3.1551 -0.6498 0.9375 H 0 0 0 0 0 0 3.3096 1.7617 0.6691 H 0 0 0 0 0 0 2.8021 -2.4605 -0.2325 H 0 0 0 0 0 0 4.0032 -4.2178 -0.6594 H 0 0 0 0 0 0 1.7023 -7.2105 0.6963 H 0 0 0 0 0 0 3.0875 -9.5155 0.2303 H 0 0 0 0 0 0 5.4092 -8.7824 -0.9566 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 M END > ZINC00512594 > 17.303 > 6.96291e-05 > 1 > ZINC00512594-936 $$$$ ZINC00513277 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.0946 -7.0212 -1.1895 C 0 0 0 0 0 0 3.5992 -6.1068 -0.0520 C 0 0 0 0 0 0 5.0839 -5.8029 -0.3279 C 0 0 0 0 0 0 3.5179 -6.8100 1.3205 C 0 0 0 0 0 0 2.9224 -4.7932 -0.0485 N 0 0 0 0 0 0 1.6101 -4.4630 0.1470 C 0 0 0 0 0 0 0.3606 -5.5400 0.4462 S 0 0 0 0 0 0 1.5311 -3.1035 0.0738 N 0 0 0 0 0 0 0.4829 -2.2515 0.1175 C 0 0 0 0 0 0 -0.7125 -2.5364 0.1173 O 0 0 0 0 0 0 0.8924 -0.8051 0.0597 C 0 0 0 0 0 0 0.1111 0.1157 -0.6717 C 0 0 0 0 0 0 0.4705 1.4775 -0.7254 C 0 0 0 0 0 0 1.6125 1.9495 -0.0383 C 0 0 0 0 0 0 2.3830 1.0282 0.7090 C 0 0 0 0 0 0 2.0261 -0.3347 0.7634 C 0 0 0 0 0 0 1.9904 3.3772 -0.0944 N 0 3 0 0 0 0 1.2861 4.1380 -0.7501 O 0 0 0 0 0 0 2.9956 3.7324 0.5129 O 0 5 0 0 0 0 3.0989 -6.5074 -2.1513 H 0 0 0 0 0 0 3.7232 -7.9067 -1.2902 H 0 0 0 0 0 0 2.0828 -7.3859 -1.0183 H 0 0 0 0 0 0 5.5161 -5.1623 0.4422 H 0 0 0 0 0 0 5.6780 -6.7180 -0.3511 H 0 0 0 0 0 0 5.2238 -5.3082 -1.2902 H 0 0 0 0 0 0 2.5159 -7.1698 1.5497 H 0 0 0 0 0 0 4.1687 -7.6845 1.3530 H 0 0 0 0 0 0 3.8216 -6.1475 2.1315 H 0 0 0 0 0 0 3.5583 -4.0376 -0.2389 H 0 0 0 0 0 0 2.3975 -2.6120 -0.0363 H 0 0 0 0 0 0 -0.7728 -0.2252 -1.1950 H 0 0 0 0 0 0 -0.1403 2.1644 -1.2945 H 0 0 0 0 0 0 3.2505 1.3728 1.2545 H 0 0 0 0 0 0 2.6201 -1.0052 1.3683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00513277 > 24.348 > 0.000110031 > 1 > ZINC00513277-937 $$$$ ZINC00513288 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.9324 -6.9223 -1.2330 C 0 0 0 0 0 0 3.9915 -6.0754 0.0501 C 0 0 0 0 0 0 3.3863 -4.7426 -0.1280 N 0 0 0 0 0 0 4.3324 -3.7645 -0.7043 C 0 0 0 0 0 0 5.1116 -3.0060 0.3823 C 0 0 0 0 0 0 2.0556 -4.4745 0.1161 C 0 0 0 0 0 0 0.9096 -5.6545 0.4627 S 0 0 0 0 0 0 1.8620 -3.1260 0.1282 N 0 0 0 0 0 0 0.7528 -2.3648 0.1992 C 0 0 0 0 0 0 -0.4140 -2.7476 0.1551 O 0 0 0 0 0 0 1.0410 -0.8892 0.2232 C 0 0 0 0 0 0 0.2191 -0.0026 -0.5057 C 0 0 0 0 0 0 0.4671 1.3847 -0.4857 C 0 0 0 0 0 0 1.5349 1.9157 0.2741 C 0 0 0 0 0 0 2.3442 1.0266 1.0194 C 0 0 0 0 0 0 2.0981 -0.3614 1.0003 C 0 0 0 0 0 0 1.7960 3.3702 0.2949 N 0 3 0 0 0 0 1.0629 4.1000 -0.3642 O 0 0 0 0 0 0 2.7385 3.7778 0.9665 O 0 5 0 0 0 0 2.9037 -7.1073 -1.5441 H 0 0 0 0 0 0 4.4500 -6.4403 -2.0621 H 0 0 0 0 0 0 4.4018 -7.8932 -1.0730 H 0 0 0 0 0 0 5.0342 -5.9555 0.3464 H 0 0 0 0 0 0 3.5297 -6.6145 0.8786 H 0 0 0 0 0 0 5.0481 -4.2926 -1.3362 H 0 0 0 0 0 0 3.8338 -3.0718 -1.3843 H 0 0 0 0 0 0 4.4591 -2.4528 1.0554 H 0 0 0 0 0 0 5.7031 -3.6914 0.9909 H 0 0 0 0 0 0 5.8045 -2.2935 -0.0670 H 0 0 0 0 0 0 2.7120 -2.5988 0.0373 H 0 0 0 0 0 0 -0.6095 -0.3892 -1.0847 H 0 0 0 0 0 0 -0.1721 2.0455 -1.0546 H 0 0 0 0 0 0 3.1552 1.4144 1.6200 H 0 0 0 0 0 0 2.7153 -1.0087 1.6063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00513288 > 25.7795 > 0.00014452 > 1 > ZINC00513288-938 $$$$ ZINC00513294 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0889 -1.8294 1.5384 C 0 0 0 0 0 0 0.9495 -2.1656 0.4782 C 0 0 0 0 0 0 0.7080 -1.6539 -0.8109 C 0 0 0 0 0 0 -0.3951 -0.8060 -1.0575 C 0 0 0 0 0 0 -1.2543 -0.4526 0.0182 C 0 0 0 0 0 0 -1.0054 -0.9734 1.3106 C 0 0 0 0 0 0 -2.3821 0.5169 -0.1804 C 0 0 0 0 0 0 -2.1595 1.5995 -0.7159 O 0 0 0 0 0 0 -3.5667 0.0452 0.2503 N 0 0 0 0 0 0 -4.8042 0.6071 0.3119 C 0 0 0 0 0 0 -5.1949 2.2345 0.1754 S 0 0 0 0 0 0 -5.6880 -0.3626 0.7099 N 0 0 0 0 0 0 -6.9070 -0.0771 1.4892 C 0 0 0 0 0 0 -8.1645 -0.1793 0.6083 C 0 0 0 0 0 0 -8.2415 -1.5474 -0.0821 C 0 0 0 0 0 0 -6.9375 -1.8532 -0.8313 C 0 0 0 0 0 0 -5.7105 -1.7019 0.0864 C 0 0 0 0 0 0 -0.6448 -0.3495 -2.4363 N 0 3 0 0 0 0 0.3049 0.1042 -3.0638 O 0 0 0 0 0 0 -1.7663 -0.5306 -2.9010 O 0 5 0 0 0 0 0.2797 -2.2151 2.5305 H 0 0 0 0 0 0 1.7962 -2.8149 0.6524 H 0 0 0 0 0 0 1.3658 -1.9198 -1.6268 H 0 0 0 0 0 0 -1.6352 -0.6939 2.1442 H 0 0 0 0 0 0 -3.5415 -0.9119 0.5530 H 0 0 0 0 0 0 -6.9720 -0.8088 2.2951 H 0 0 0 0 0 0 -6.8691 0.8930 1.9864 H 0 0 0 0 0 0 -8.1499 0.6128 -0.1424 H 0 0 0 0 0 0 -9.0580 -0.0131 1.2111 H 0 0 0 0 0 0 -9.0877 -1.5747 -0.7698 H 0 0 0 0 0 0 -8.4239 -2.3217 0.6642 H 0 0 0 0 0 0 -6.8411 -1.1766 -1.6822 H 0 0 0 0 0 0 -6.9745 -2.8618 -1.2449 H 0 0 0 0 0 0 -4.8180 -1.9211 -0.5005 H 0 0 0 0 0 0 -5.7496 -2.4520 0.8775 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00513294 > 14.5442 > 0.000111601 > 1 > ZINC00513294-939 $$$$ ZINC00513296 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.5439 0.0167 -3.3179 C 0 0 0 0 0 0 1.4865 0.0256 -2.1023 C 0 0 0 0 0 0 1.8653 1.3967 -1.6986 N 0 0 0 0 0 0 3.1450 1.8244 -2.2926 C 0 0 0 0 0 0 4.3542 1.3701 -1.4578 C 0 0 0 0 0 0 1.1422 2.1714 -0.8150 C 0 0 0 0 0 0 1.7022 3.6114 -0.1545 S 0 0 0 0 0 0 -0.0777 1.6004 -0.6150 N 0 0 0 0 0 0 -1.1523 1.9593 0.1119 C 0 0 0 0 0 0 -1.2937 2.9686 0.7970 O 0 0 0 0 0 0 -2.2736 0.9658 0.0261 C 0 0 0 0 0 0 -2.0240 -0.3932 0.3345 C 0 0 0 0 0 0 -3.0722 -1.3329 0.3271 C 0 0 0 0 0 0 -4.3815 -0.9212 0.0209 C 0 0 0 0 0 0 -4.6387 0.4280 -0.2878 C 0 0 0 0 0 0 -3.5939 1.3792 -0.2993 C 0 0 0 0 0 0 -3.9018 2.7660 -0.6914 N 0 3 0 0 0 0 -4.8672 3.3031 -0.1611 O 0 0 0 0 0 0 -3.2275 3.2673 -1.5857 O 0 5 0 0 0 0 -0.4018 0.5218 -3.1213 H 0 0 0 0 0 0 1.0064 0.5093 -4.1744 H 0 0 0 0 0 0 0.3132 -1.0058 -3.6189 H 0 0 0 0 0 0 2.3885 -0.5303 -2.3633 H 0 0 0 0 0 0 1.0579 -0.5328 -1.2686 H 0 0 0 0 0 0 3.2281 1.4057 -3.2963 H 0 0 0 0 0 0 3.1752 2.9045 -2.4431 H 0 0 0 0 0 0 4.3877 0.2860 -1.3500 H 0 0 0 0 0 0 5.2855 1.6826 -1.9307 H 0 0 0 0 0 0 4.3358 1.8055 -0.4581 H 0 0 0 0 0 0 -0.2047 0.7509 -1.1360 H 0 0 0 0 0 0 -1.0304 -0.7192 0.6098 H 0 0 0 0 0 0 -2.8766 -2.3675 0.5736 H 0 0 0 0 0 0 -5.1902 -1.6387 0.0239 H 0 0 0 0 0 0 -5.6445 0.7419 -0.5303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00513296 > 8.21825 > 8.0701e-05 > 1 > ZINC00513296-940 $$$$ ZINC00513297 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.5861 4.2518 1.5096 C 0 0 0 0 0 0 0.7369 3.1915 2.6223 C 0 0 0 0 0 0 -0.5767 3.1759 3.4266 C 0 0 0 0 0 0 1.8750 3.5533 3.6013 C 0 0 0 0 0 0 0.8814 1.8256 2.0775 N 0 0 0 0 0 0 1.8560 1.2736 1.2937 C 0 0 0 0 0 0 3.2181 2.0623 0.7168 S 0 0 0 0 0 0 1.4833 -0.0155 1.0513 N 0 0 0 0 0 0 2.1172 -1.0402 0.4395 C 0 0 0 0 0 0 3.2749 -1.0735 0.0308 O 0 0 0 0 0 0 1.2558 -2.2607 0.2986 C 0 0 0 0 0 0 -0.0008 -2.1534 -0.3441 C 0 0 0 0 0 0 -0.7973 -3.2951 -0.5537 C 0 0 0 0 0 0 -0.3407 -4.5564 -0.1314 C 0 0 0 0 0 0 0.9077 -4.6724 0.5089 C 0 0 0 0 0 0 1.7111 -3.5330 0.7392 C 0 0 0 0 0 0 2.9804 -3.6962 1.4698 N 0 3 0 0 0 0 3.7321 -4.5930 1.1057 O 0 0 0 0 0 0 3.1655 -2.9856 2.4530 O 0 5 0 0 0 0 -0.1797 3.9707 0.7862 H 0 0 0 0 0 0 0.3029 5.2195 1.9251 H 0 0 0 0 0 0 1.5112 4.4177 0.9593 H 0 0 0 0 0 0 -0.5438 2.4506 4.2409 H 0 0 0 0 0 0 -0.7779 4.1498 3.8758 H 0 0 0 0 0 0 -1.4340 2.9320 2.7974 H 0 0 0 0 0 0 2.8297 3.7034 3.0992 H 0 0 0 0 0 0 1.6598 4.4834 4.1284 H 0 0 0 0 0 0 2.0202 2.7779 4.3542 H 0 0 0 0 0 0 0.1356 1.2178 2.3710 H 0 0 0 0 0 0 0.5754 -0.2844 1.3810 H 0 0 0 0 0 0 -0.3469 -1.1969 -0.7116 H 0 0 0 0 0 0 -1.7510 -3.2078 -1.0560 H 0 0 0 0 0 0 -0.9454 -5.4365 -0.3003 H 0 0 0 0 0 0 1.2550 -5.6416 0.8390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00513297 > 6.86805 > 5.05423e-05 > 1 > ZINC00513297-941 $$$$ ZINC00513684 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.9692 -3.2618 3.0037 C 0 0 0 0 0 0 -1.2610 -4.0430 1.7163 C 0 0 0 0 0 0 -2.5880 -3.6450 1.0839 C 0 0 0 0 0 0 -3.7306 -4.4203 1.3699 C 0 0 0 0 0 0 -4.9736 -4.0943 0.8002 C 0 0 0 0 0 0 -5.0855 -2.9814 -0.0514 C 0 0 0 0 0 0 -3.9575 -2.1872 -0.3427 C 0 0 0 0 0 0 -2.6954 -2.5316 0.2108 C 0 0 0 0 0 0 -1.5465 -1.7368 -0.0229 N 0 0 0 0 0 0 -0.8815 -1.6251 -1.1821 C 0 0 0 0 0 0 -1.2918 -2.0444 -2.2625 O 0 0 0 0 0 0 0.3977 -0.8407 -1.1007 C 0 0 0 0 0 0 1.2377 -0.9258 0.0312 C 0 0 0 0 0 0 2.4384 -0.1921 0.0765 C 0 0 0 0 0 0 2.8346 0.6344 -1.0003 C 0 0 0 0 0 0 2.0029 0.6971 -2.1549 C 0 0 0 0 0 0 0.7979 -0.0396 -2.1901 C 0 0 0 0 0 0 2.3733 1.5164 -3.3819 C 0 0 0 0 0 0 4.1027 1.3875 -0.8819 N 0 3 0 0 0 0 5.0174 0.8616 -0.2553 O 0 0 0 0 0 0 4.1763 2.5078 -1.3757 O 0 5 0 0 0 0 -4.1391 -0.9714 -1.2368 C 0 0 0 0 0 0 -0.0196 -3.5723 3.4401 H 0 0 0 0 0 0 -0.9173 -2.1890 2.8201 H 0 0 0 0 0 0 -1.7477 -3.4334 3.7478 H 0 0 0 0 0 0 -1.2789 -5.1110 1.9373 H 0 0 0 0 0 0 -0.4517 -3.9120 0.9974 H 0 0 0 0 0 0 -3.6584 -5.2741 2.0278 H 0 0 0 0 0 0 -5.8438 -4.6957 1.0200 H 0 0 0 0 0 0 -6.0479 -2.7360 -0.4764 H 0 0 0 0 0 0 -1.0830 -1.3676 0.7892 H 0 0 0 0 0 0 0.9803 -1.5607 0.8667 H 0 0 0 0 0 0 3.0703 -0.2626 0.9506 H 0 0 0 0 0 0 0.1656 0.0008 -3.0673 H 0 0 0 0 0 0 2.2426 2.5808 -3.1839 H 0 0 0 0 0 0 3.4106 1.3414 -3.6693 H 0 0 0 0 0 0 1.7498 1.2575 -4.2382 H 0 0 0 0 0 0 -3.8150 -1.1994 -2.2523 H 0 0 0 0 0 0 -5.1845 -0.6656 -1.2788 H 0 0 0 0 0 0 -3.5630 -0.1219 -0.8707 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 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 22 1 0 0 0 8 9 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 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00513684 > 26.4463 > 6.97607e-05 > 1 > ZINC00513684-942 $$$$ ZINC00513685 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.6898 4.5480 -0.2792 C 0 0 0 0 0 0 0.6588 3.3648 -1.2549 C 0 0 0 0 0 0 0.9204 2.0341 -0.5622 C 0 0 0 0 0 0 2.2332 1.5195 -0.5647 C 0 0 0 0 0 0 2.5177 0.2901 0.0547 C 0 0 0 0 0 0 1.4919 -0.4287 0.6927 C 0 0 0 0 0 0 0.1742 0.0727 0.7154 C 0 0 0 0 0 0 -0.1198 1.3017 0.0663 C 0 0 0 0 0 0 -1.4208 1.8609 0.1009 N 0 0 0 0 0 0 -2.5027 1.3926 -0.5384 C 0 0 0 0 0 0 -2.5650 0.2951 -1.0886 O 0 0 0 0 0 0 -3.7151 2.2769 -0.4564 C 0 0 0 0 0 0 -3.5984 3.6861 -0.4886 C 0 0 0 0 0 0 -4.7499 4.4971 -0.4285 C 0 0 0 0 0 0 -6.0385 3.9196 -0.3454 C 0 0 0 0 0 0 -6.1502 2.5102 -0.3301 C 0 0 0 0 0 0 -5.0004 1.6976 -0.3907 C 0 0 0 0 0 0 -7.2436 4.7724 -0.2821 N 0 3 0 0 0 0 -8.3391 4.2244 -0.2116 O 0 0 0 0 0 0 -7.0918 5.9900 -0.2996 O 0 5 0 0 0 0 -0.8905 -0.7227 1.4532 C 0 0 0 0 0 0 0.5094 5.4878 -0.8016 H 0 0 0 0 0 0 -0.0666 4.4478 0.4987 H 0 0 0 0 0 0 1.6612 4.6226 0.2109 H 0 0 0 0 0 0 1.4110 3.5156 -2.0303 H 0 0 0 0 0 0 -0.2947 3.3289 -1.7827 H 0 0 0 0 0 0 3.0312 2.0657 -1.0463 H 0 0 0 0 0 0 3.5250 -0.1004 0.0447 H 0 0 0 0 0 0 1.7246 -1.3681 1.1727 H 0 0 0 0 0 0 -1.5014 2.7852 0.4877 H 0 0 0 0 0 0 -2.6309 4.1594 -0.5748 H 0 0 0 0 0 0 -4.6438 5.5725 -0.4540 H 0 0 0 0 0 0 -7.1246 2.0454 -0.2763 H 0 0 0 0 0 0 -5.1042 0.6207 -0.3876 H 0 0 0 0 0 0 -1.4858 -1.3007 0.7461 H 0 0 0 0 0 0 -0.4421 -1.4187 2.1620 H 0 0 0 0 0 0 -1.5565 -0.0670 2.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 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 8 1 0 0 0 7 21 1 0 0 0 8 9 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00513685 > 18.2785 > 6.60392e-05 > 1 > ZINC00513685-943 $$$$ ZINC00514644 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.6021 -0.6980 -1.0519 C 0 0 0 0 0 0 2.4028 0.0686 -0.5341 C 0 0 0 0 0 0 2.5686 1.3535 0.0144 C 0 0 0 0 0 0 1.4510 2.0715 0.4758 C 0 0 0 0 0 0 0.1552 1.5160 0.4016 C 0 0 0 0 0 0 -0.0200 0.2131 -0.1433 C 0 0 0 0 0 0 1.1133 -0.4925 -0.6147 C 0 0 0 0 0 0 -1.3761 -0.4308 -0.2574 C 0 0 0 0 0 0 -2.3454 0.1881 -0.6917 O 0 0 0 0 0 0 -1.4062 -1.7008 0.1785 N 0 0 0 0 0 0 -2.4826 -2.6307 0.1938 C 0 0 0 0 0 0 -3.8410 -2.2296 0.2100 C 0 0 0 0 0 0 -4.8834 -3.1834 0.2453 C 0 0 0 0 0 0 -4.5500 -4.5559 0.2715 C 0 0 0 0 0 0 -3.2044 -4.9658 0.2708 C 0 0 0 0 0 0 -2.1682 -4.0110 0.2367 C 0 0 0 0 0 0 -0.7248 -4.4875 0.2363 C 0 0 0 0 0 0 -6.2968 -2.7546 0.2617 N 0 3 0 0 0 0 -7.1636 -3.6231 0.2366 O 0 0 0 0 0 0 -6.5421 -1.5538 0.3071 O 0 5 0 0 0 0 -1.0128 2.3415 0.9224 C 0 0 0 0 0 0 3.7533 -0.4868 -2.1109 H 0 0 0 0 0 0 4.5074 -0.4157 -0.5136 H 0 0 0 0 0 0 3.4613 -1.7724 -0.9317 H 0 0 0 0 0 0 3.5509 1.7996 0.0761 H 0 0 0 0 0 0 1.5962 3.0600 0.8874 H 0 0 0 0 0 0 0.9932 -1.4684 -1.0630 H 0 0 0 0 0 0 -0.5109 -2.0498 0.4772 H 0 0 0 0 0 0 -4.1074 -1.1831 0.2044 H 0 0 0 0 0 0 -5.3320 -5.3015 0.2985 H 0 0 0 0 0 0 -2.9754 -6.0216 0.2967 H 0 0 0 0 0 0 -0.2060 -4.1381 1.1294 H 0 0 0 0 0 0 -0.6649 -5.5762 0.2212 H 0 0 0 0 0 0 -0.1991 -4.1150 -0.6436 H 0 0 0 0 0 0 -1.6202 1.7638 1.6195 H 0 0 0 0 0 0 -0.6709 3.2349 1.4453 H 0 0 0 0 0 0 -1.6480 2.6622 0.0959 H 0 0 0 0 0 0 1 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 21 1 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 10 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 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 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00514644 > 15.8507 > 7.93935e-05 > 1 > ZINC00514644-944 $$$$ ZINC00518961 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.0162 1.4862 0.1799 C 0 0 0 0 0 0 3.6459 2.1328 0.0885 C 0 0 0 0 0 0 2.4573 1.3741 0.0300 C 0 0 0 0 0 0 2.4466 -0.0374 0.0499 C 0 0 0 0 0 0 1.2222 -0.7484 -0.0166 C 0 0 0 0 0 0 0.0022 -0.0374 -0.1044 C 0 0 0 0 0 0 0.0191 1.3784 -0.1232 C 0 0 0 0 0 0 1.2387 2.0758 -0.0550 C 0 0 0 0 0 0 1.2539 3.4780 -0.0710 C 0 0 0 0 0 0 2.4851 4.1577 -0.0029 C 0 0 0 0 0 0 3.6541 3.4800 0.0649 N 0 0 0 0 0 0 2.5750 5.6440 -0.0044 C 0 0 0 0 0 0 1.5238 6.3971 0.5723 C 0 0 0 0 0 0 1.5371 7.8053 0.5747 C 0 0 0 0 0 0 2.6119 8.4983 -0.0048 C 0 0 0 0 0 0 3.6751 7.7766 -0.5777 C 0 0 0 0 0 0 3.6637 6.3668 -0.5742 C 0 0 0 0 0 0 4.7323 5.7212 -1.1282 O 0 0 0 0 0 0 2.6145 9.8623 -0.0007 O 0 0 0 0 0 0 -1.1552 -0.7861 -0.1671 O 0 0 0 0 0 0 -2.3991 -0.1103 -0.2646 C 0 0 0 0 0 0 1.1404 -2.1245 -0.0017 O 0 0 0 0 0 0 2.3383 -2.8805 0.0853 C 0 0 0 0 0 0 5.1979 0.8562 -0.6908 H 0 0 0 0 0 0 5.8091 2.2340 0.2233 H 0 0 0 0 0 0 5.0874 0.8734 1.0785 H 0 0 0 0 0 0 3.3812 -0.5672 0.1152 H 0 0 0 0 0 0 -0.8921 1.9465 -0.1887 H 0 0 0 0 0 0 0.3312 4.0282 -0.1531 H 0 0 0 0 0 0 0.6911 5.8902 1.0345 H 0 0 0 0 0 0 0.7216 8.3544 1.0231 H 0 0 0 0 0 0 4.5139 8.2920 -1.0214 H 0 0 0 0 0 0 4.6724 4.7969 -0.8858 H 0 0 0 0 0 0 3.3794 10.2402 -0.4073 H 0 0 0 0 0 0 -3.2036 -0.8443 -0.3084 H 0 0 0 0 0 0 -2.5776 0.5227 0.6055 H 0 0 0 0 0 0 -2.4543 0.4936 -1.1712 H 0 0 0 0 0 0 2.9903 -2.6946 -0.7691 H 0 0 0 0 0 0 2.8782 -2.6678 1.0089 H 0 0 0 0 0 0 2.0922 -3.9423 0.0858 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 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 22 1 0 0 0 6 7 2 0 0 0 6 20 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 29 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 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 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00518961 > -25.2261 > 9.1601e-05 > 1 > ZINC00518961-945 $$$$ ZINC00519450 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.9649 3.0415 -2.3341 C 0 0 0 0 0 0 -5.8528 2.7860 -1.2919 C 0 0 1 0 0 0 -6.2323 2.0239 -0.6096 H 0 0 0 0 0 0 -4.6758 2.1571 -2.0325 C 0 0 0 0 0 0 -3.4397 2.6853 -2.0897 C 0 0 0 0 0 0 -3.1070 3.9811 -1.3531 C 0 0 1 0 0 0 -2.3642 4.5280 -1.9347 H 0 0 0 0 0 0 -4.3818 4.8540 -1.2400 C 0 0 1 0 0 0 -4.7658 4.9928 -2.2516 H 0 0 0 0 0 0 -5.4411 4.0422 -0.4311 C 0 0 2 0 0 0 -4.7928 3.5942 0.9177 C 0 0 0 0 0 0 -3.5466 2.9182 0.7634 O 0 0 0 0 0 0 -2.5639 3.6808 0.0695 C 0 0 1 0 0 0 -2.4165 4.6111 0.6177 H 0 0 0 0 0 0 -1.1937 3.0152 0.0787 C 0 0 0 0 0 0 -1.0405 1.6807 0.5148 C 0 0 0 0 0 0 0.2290 1.0705 0.5100 C 0 0 0 0 0 0 1.3547 1.7936 0.0691 C 0 0 0 0 0 0 1.2093 3.1244 -0.3644 C 0 0 0 0 0 0 -0.0604 3.7336 -0.3587 C 0 0 0 0 0 0 2.5883 1.2142 0.0582 O 0 0 0 0 0 0 -6.6753 4.9262 -0.0805 C 0 0 0 0 0 0 -7.6821 4.2046 0.6093 O 0 0 0 0 0 0 -4.0837 6.2848 -0.7326 C 0 0 0 0 0 0 -2.3322 2.0470 -2.9097 C 0 0 0 0 0 0 -7.1604 2.1455 -2.9241 H 0 0 0 0 0 0 -7.9122 3.3075 -1.8665 H 0 0 0 0 0 0 -6.6943 3.8365 -3.0288 H 0 0 0 0 0 0 -4.8864 1.2393 -2.5619 H 0 0 0 0 0 0 -4.6375 4.4517 1.5734 H 0 0 0 0 0 0 -5.4661 2.9284 1.4583 H 0 0 0 0 0 0 -1.9014 1.1197 0.8486 H 0 0 0 0 0 0 0.3229 0.0485 0.8454 H 0 0 0 0 0 0 2.0734 3.6780 -0.7015 H 0 0 0 0 0 0 -0.1633 4.7550 -0.6935 H 0 0 0 0 0 0 2.5893 0.3247 0.3753 H 0 0 0 0 0 0 -6.3827 5.7585 0.5602 H 0 0 0 0 0 0 -7.1023 5.3730 -0.9789 H 0 0 0 0 0 0 -8.4144 4.7788 0.7774 H 0 0 0 0 0 0 -3.2468 6.7233 -1.2768 H 0 0 0 0 0 0 -4.9359 6.9463 -0.8884 H 0 0 0 0 0 0 -3.8377 6.3149 0.3282 H 0 0 0 0 0 0 -1.4984 1.7384 -2.2816 H 0 0 0 0 0 0 -2.6900 1.1635 -3.4387 H 0 0 0 0 0 0 -1.9570 2.7523 -3.6511 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 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00519450 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 44.6674 > 0.000131315 > 1 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > ZINC00519450-946 $$$$ ZINC00519451 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0709 -0.0423 3.3145 C 0 0 0 0 0 0 -2.4057 1.2955 2.6202 C 0 0 2 0 0 0 -3.4842 1.3009 2.4593 H 0 0 0 0 0 0 -1.8203 1.2648 1.2106 C 0 0 0 0 0 0 -1.0526 2.2353 0.6854 C 0 0 0 0 0 0 -0.7439 3.4939 1.4864 C 0 0 1 0 0 0 -0.6395 4.3200 0.7821 H 0 0 0 0 0 0 -1.9384 3.7909 2.4203 C 0 0 1 0 0 0 -2.8399 3.7889 1.8043 H 0 0 0 0 0 0 -2.0553 2.6064 3.4342 C 0 0 2 0 0 0 -0.6910 2.4897 4.1757 C 0 0 0 0 0 0 0.3958 2.2968 3.2718 O 0 0 0 0 0 0 0.5573 3.3503 2.3242 C 0 0 1 0 0 0 0.7297 4.2685 2.8863 H 0 0 0 0 0 0 1.8073 3.1681 1.4741 C 0 0 0 0 0 0 2.4538 1.9149 1.4000 C 0 0 0 0 0 0 3.5997 1.7506 0.5976 C 0 0 0 0 0 0 4.1052 2.8411 -0.1372 C 0 0 0 0 0 0 3.4650 4.0923 -0.0682 C 0 0 0 0 0 0 2.3195 4.2556 0.7349 C 0 0 0 0 0 0 5.2122 2.6948 -0.9187 O 0 0 0 0 0 0 -3.1881 2.9283 4.4556 C 0 0 0 0 0 0 -3.4037 1.9183 5.4220 O 0 0 0 0 0 0 -1.8721 5.2195 3.0139 C 0 0 0 0 0 0 -0.5258 2.1677 -0.7371 C 0 0 0 0 0 0 -0.9940 -0.1798 3.4163 H 0 0 0 0 0 0 -2.5094 -0.1221 4.3071 H 0 0 0 0 0 0 -2.4484 -0.8861 2.7369 H 0 0 0 0 0 0 -2.0545 0.3924 0.6180 H 0 0 0 0 0 0 -0.4976 3.3761 4.7799 H 0 0 0 0 0 0 -0.7023 1.6612 4.8835 H 0 0 0 0 0 0 2.0646 1.0745 1.9565 H 0 0 0 0 0 0 4.0777 0.7834 0.5546 H 0 0 0 0 0 0 3.8534 4.9274 -0.6327 H 0 0 0 0 0 0 1.8324 5.2181 0.7806 H 0 0 0 0 0 0 5.5806 1.8258 -0.8904 H 0 0 0 0 0 0 -2.9585 3.8379 5.0103 H 0 0 0 0 0 0 -4.1265 3.1109 3.9301 H 0 0 0 0 0 0 -4.1196 2.1747 5.9841 H 0 0 0 0 0 0 -1.0899 5.3332 3.7632 H 0 0 0 0 0 0 -1.6792 5.9537 2.2311 H 0 0 0 0 0 0 -2.8160 5.5077 3.4759 H 0 0 0 0 0 0 -0.9213 2.9952 -1.3261 H 0 0 0 0 0 0 -0.8185 1.2376 -1.2246 H 0 0 0 0 0 0 0.5615 2.2239 -0.7594 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 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00519451 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 45.1516 > 8.82573e-05 > 1 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > ZINC00519451-947 $$$$ ZINC00519490 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1384 1.6340 -0.0018 C 0 0 0 0 0 0 0.0239 0.0971 0.0025 C 0 0 1 0 0 0 -0.9807 -0.3235 -0.0619 H 0 0 0 0 0 0 0.7375 -0.2845 -1.2915 C 0 0 0 0 0 0 1.9168 -0.9292 -1.3512 C 0 0 0 0 0 0 2.6295 -1.3775 -0.0777 C 0 0 1 0 0 0 3.7040 -1.3126 -0.2509 H 0 0 0 0 0 0 2.2613 -0.4223 1.0846 C 0 0 1 0 0 0 2.5063 0.5894 0.7578 H 0 0 0 0 0 0 0.7157 -0.4985 1.2891 C 0 0 2 0 0 0 0.3173 -1.9966 1.4798 C 0 0 0 0 0 0 0.8048 -2.8577 0.4529 O 0 0 0 0 0 0 2.2215 -2.8276 0.3018 C 0 0 1 0 0 0 2.6530 -3.1009 1.2643 H 0 0 0 0 0 0 2.7357 -3.8919 -0.6650 C 0 0 0 0 0 0 1.8312 -4.5365 -1.5390 C 0 0 0 0 0 0 2.2830 -5.5087 -2.4518 C 0 0 0 0 0 0 3.6478 -5.8470 -2.4980 C 0 0 0 0 0 0 4.5568 -5.2143 -1.6296 C 0 0 0 0 0 0 4.1090 -4.2427 -0.7138 C 0 0 0 0 0 0 5.0291 -3.6635 0.1136 O 0 0 0 0 0 0 0.2829 0.2634 2.5776 C 0 0 0 0 0 0 -1.1220 0.2555 2.7660 O 0 0 0 0 0 0 3.1307 -0.6499 2.3442 C 0 0 0 0 0 0 2.6175 -1.1998 -2.6712 C 0 0 0 0 0 0 0.8178 2.1430 0.1179 H 0 0 0 0 0 0 -0.5754 1.9779 -0.9399 H 0 0 0 0 0 0 -0.8071 1.9784 0.7863 H 0 0 0 0 0 0 0.2546 0.0255 -2.2068 H 0 0 0 0 0 0 0.6751 -2.3710 2.4395 H 0 0 0 0 0 0 -0.7679 -2.0989 1.5101 H 0 0 0 0 0 0 0.7825 -4.2775 -1.5164 H 0 0 0 0 0 0 1.5814 -5.9920 -3.1163 H 0 0 0 0 0 0 3.9987 -6.5920 -3.1970 H 0 0 0 0 0 0 5.6040 -5.4773 -1.6638 H 0 0 0 0 0 0 4.6492 -3.0704 0.7413 H 0 0 0 0 0 0 0.7264 -0.1936 3.4627 H 0 0 0 0 0 0 0.6395 1.2938 2.5596 H 0 0 0 0 0 0 -1.3340 0.7532 3.5418 H 0 0 0 0 0 0 2.8771 -1.5669 2.8748 H 0 0 0 0 0 0 4.1884 -0.6983 2.0840 H 0 0 0 0 0 0 3.0248 0.1734 3.0509 H 0 0 0 0 0 0 2.7637 -2.2655 -2.8365 H 0 0 0 0 0 0 2.0422 -0.8120 -3.5121 H 0 0 0 0 0 0 3.5953 -0.7183 -2.6840 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 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00519490 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 53.7325 > 0.000113423 > 1 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 2_S_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > ZINC00519490-948 $$$$ ZINC00519491 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2267 1.8664 0.4099 C 0 0 0 0 0 0 -2.1759 1.1037 1.2455 C 0 0 2 0 0 0 -2.1452 0.0870 0.8526 H 0 0 0 0 0 0 -2.7181 0.9372 2.6628 C 0 0 0 0 0 0 -2.0378 1.2531 3.7783 C 0 0 0 0 0 0 -0.6112 1.7790 3.6896 C 0 0 1 0 0 0 -0.0814 1.4400 4.5804 H 0 0 0 0 0 0 0.0684 1.1594 2.4484 C 0 0 1 0 0 0 -0.0718 0.0782 2.5080 H 0 0 0 0 0 0 -0.6982 1.6661 1.1833 C 0 0 2 0 0 0 -0.6621 3.2224 1.2073 C 0 0 0 0 0 0 -1.2249 3.7524 2.4065 O 0 0 0 0 0 0 -0.5632 3.3312 3.5984 C 0 0 1 0 0 0 0.4723 3.6607 3.5141 H 0 0 0 0 0 0 -1.1074 4.0314 4.8411 C 0 0 0 0 0 0 -2.3860 4.6316 4.7983 C 0 0 0 0 0 0 -2.9222 5.2624 5.9371 C 0 0 0 0 0 0 -2.1823 5.2972 7.1333 C 0 0 0 0 0 0 -0.9079 4.7026 7.1872 C 0 0 0 0 0 0 -0.3668 4.0724 6.0499 C 0 0 0 0 0 0 0.8752 3.5124 6.1521 O 0 0 0 0 0 0 0.0279 1.1381 -0.0913 C 0 0 0 0 0 0 -0.5813 1.5246 -1.3076 O 0 0 0 0 0 0 1.6042 1.3574 2.4661 C 0 0 0 0 0 0 -2.6116 1.0281 5.1660 C 0 0 0 0 0 0 -2.9384 1.9709 -0.6341 H 0 0 0 0 0 0 -4.1844 1.3459 0.4194 H 0 0 0 0 0 0 -3.4021 2.8668 0.8068 H 0 0 0 0 0 0 -3.7175 0.5353 2.7451 H 0 0 0 0 0 0 0.3578 3.5914 1.0992 H 0 0 0 0 0 0 -1.2049 3.6378 0.3585 H 0 0 0 0 0 0 -2.9646 4.6005 3.8863 H 0 0 0 0 0 0 -3.9016 5.7164 5.8913 H 0 0 0 0 0 0 -2.5903 5.7795 8.0095 H 0 0 0 0 0 0 -0.3405 4.7308 8.1060 H 0 0 0 0 0 0 1.2066 3.1807 5.3334 H 0 0 0 0 0 0 0.0892 0.0492 -0.0646 H 0 0 0 0 0 0 1.0523 1.5078 -0.1320 H 0 0 0 0 0 0 -0.1065 1.1395 -2.0291 H 0 0 0 0 0 0 1.9041 2.3868 2.2747 H 0 0 0 0 0 0 2.0199 1.0707 3.4326 H 0 0 0 0 0 0 2.0980 0.7284 1.7256 H 0 0 0 0 0 0 -2.6339 1.9526 5.7410 H 0 0 0 0 0 0 -3.6311 0.6451 5.1164 H 0 0 0 0 0 0 -2.0064 0.3044 5.7119 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 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00519491 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 54.1985 > 0.000110478 > 1 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > 2_R_10_4_1_3 > 6_R_13_5_8_7 > 8_S_10_6_24_9 > 10_R_11_22_8_2 > 13_R_12_15_6_14 > ZINC00519491-949 $$$$ ZINC00519579 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.0409 1.0264 -0.0319 C 0 0 0 0 0 0 -0.6391 1.5314 1.2238 C 0 0 0 0 0 0 0.0995 1.6879 2.4113 C 0 0 0 0 0 0 -0.5209 2.1548 3.5844 C 0 0 0 0 0 0 -1.9112 2.4682 3.5154 C 0 0 0 0 0 0 -2.7047 2.2966 2.3517 C 0 0 0 0 0 0 -2.0177 1.8263 1.2068 C 0 0 0 0 0 0 -4.1706 2.5527 2.3021 C 0 0 0 0 0 0 -4.8092 2.4423 1.2512 O 0 0 0 0 0 0 -4.8249 2.9193 3.5823 C 0 0 0 0 0 0 -4.0189 3.1215 4.6494 C 0 0 0 0 0 0 -2.6271 2.9811 4.6563 N 0 0 0 0 0 0 -1.7632 3.5186 5.7107 C 0 0 0 0 0 0 -0.7146 2.5032 6.1099 C 0 0 0 0 0 0 0.2026 2.3174 4.9152 C 0 0 0 0 0 0 -4.4975 3.4585 5.8585 O 0 0 0 0 0 0 -6.2826 3.1618 3.6619 C 0 0 0 0 0 0 -6.7738 4.4195 4.0800 C 0 0 0 0 0 0 -8.1615 4.6423 4.1713 C 0 0 0 0 0 0 -9.0639 3.6118 3.8439 C 0 0 0 0 0 0 -8.5789 2.3588 3.4218 C 0 0 0 0 0 0 -7.1916 2.1333 3.3302 C 0 0 0 0 0 0 -0.0378 -0.0593 -0.0914 H 0 0 0 0 0 0 1.0974 1.2960 -0.0406 H 0 0 0 0 0 0 -0.4213 1.4536 -0.9225 H 0 0 0 0 0 0 1.1516 1.4431 2.4281 H 0 0 0 0 0 0 -2.5726 1.6802 0.2903 H 0 0 0 0 0 0 -2.3201 3.7984 6.6039 H 0 0 0 0 0 0 -1.2949 4.4367 5.3532 H 0 0 0 0 0 0 -1.1962 1.5621 6.3796 H 0 0 0 0 0 0 -0.1489 2.8377 6.9797 H 0 0 0 0 0 0 0.8483 1.4543 5.0780 H 0 0 0 0 0 0 0.8595 3.1829 4.8234 H 0 0 0 0 0 0 -5.4420 3.4861 5.7882 H 0 0 0 0 0 0 -6.0878 5.2197 4.3214 H 0 0 0 0 0 0 -8.5344 5.6062 4.4866 H 0 0 0 0 0 0 -10.1287 3.7841 3.9101 H 0 0 0 0 0 0 -9.2709 1.5701 3.1638 H 0 0 0 0 0 0 -6.8275 1.1702 3.0011 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 15 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 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 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00519579 > 34.2642 > 0.000106193 > 1 > ZINC00519579-950 $$$$ ZINC00519667 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.2969 3.7352 2.7184 C 0 0 0 0 0 0 -2.1101 2.8435 2.5615 C 0 0 0 0 0 0 -1.2060 2.2676 3.4132 C 0 0 0 0 0 0 -1.1918 2.3360 4.8747 C 0 0 0 0 0 0 -0.1394 2.0901 5.6753 C 0 0 0 0 0 0 1.2640 1.8274 5.3417 C 0 0 0 0 0 0 1.7016 1.2263 4.2033 C 0 0 0 0 0 0 0.9448 0.8008 3.0128 C 0 0 0 0 0 0 1.3733 -0.1051 2.2978 O 0 0 0 0 0 0 -0.2754 1.5397 2.6328 C 0 0 0 0 0 0 -0.7015 1.6879 1.3352 C 0 0 0 0 0 0 -1.8121 2.4804 1.2856 O 0 0 0 0 0 0 -0.2097 1.2002 0.0112 C 0 0 0 0 0 0 2.2694 2.2332 6.3693 C 0 0 0 0 0 0 3.5248 1.5867 6.4868 C 0 0 0 0 0 0 4.4574 1.9861 7.4642 C 0 0 0 0 0 0 4.1593 3.0464 8.3527 C 0 0 0 0 0 0 2.9123 3.6876 8.2408 C 0 0 0 0 0 0 1.9778 3.2883 7.2668 C 0 0 0 0 0 0 5.0109 3.5020 9.3347 O 0 0 0 0 0 0 6.2764 2.8721 9.4691 C 0 0 0 0 0 0 -2.4019 2.4915 5.4241 O 0 0 0 0 0 0 -3.1362 4.4622 3.5148 H 0 0 0 0 0 0 -3.4889 4.2890 1.7990 H 0 0 0 0 0 0 -4.1901 3.1566 2.9528 H 0 0 0 0 0 0 -0.3709 2.0773 6.7317 H 0 0 0 0 0 0 2.7571 1.0563 4.0764 H 0 0 0 0 0 0 -0.2673 0.1129 -0.0435 H 0 0 0 0 0 0 0.8292 1.4897 -0.1466 H 0 0 0 0 0 0 -0.8022 1.6107 -0.8066 H 0 0 0 0 0 0 3.7919 0.7527 5.8569 H 0 0 0 0 0 0 5.3956 1.4556 7.5149 H 0 0 0 0 0 0 2.6720 4.5001 8.9108 H 0 0 0 0 0 0 1.0426 3.8254 7.2104 H 0 0 0 0 0 0 6.8288 3.3447 10.2812 H 0 0 0 0 0 0 6.1711 1.8144 9.7140 H 0 0 0 0 0 0 6.8720 2.9764 8.5612 H 0 0 0 0 0 0 -3.0302 2.4553 4.7189 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 22 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 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 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00519667 > 13.6659 > 8.08136e-05 > 1 > ZINC00519667-951 $$$$ ZINC00519960 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1473 2.1956 0.2430 C 0 0 0 0 0 0 0.0710 1.3377 0.1482 C 0 0 0 0 0 0 1.2994 1.8477 0.0940 N 0 0 0 0 0 0 2.0895 0.7158 0.0167 C 0 0 0 0 0 0 3.4928 0.5830 -0.0647 C 0 0 0 0 0 0 4.0944 -0.6913 -0.1372 C 0 0 0 0 0 0 3.2859 -1.8520 -0.1266 C 0 0 0 0 0 0 1.8837 -1.7435 -0.0455 C 0 0 0 0 0 0 1.2968 -0.4673 0.0253 C 0 0 0 0 0 0 -0.0154 -0.0130 0.1123 N 0 0 0 0 0 0 -1.2234 -0.8180 0.1562 C 0 0 0 0 0 0 5.4349 -0.7692 -0.2104 N 0 0 0 0 0 0 5.9342 0.0923 -0.3983 H 0 0 0 0 0 0 6.2437 -1.9661 -0.3984 C 0 0 0 0 0 0 7.7293 -1.7208 -0.1937 C 0 0 0 0 0 0 8.6422 -2.0936 -1.2026 C 0 0 0 0 0 0 10.0255 -1.9003 -1.0176 C 0 0 0 0 0 0 10.5037 -1.3360 0.1808 C 0 0 0 0 0 0 9.5984 -0.9614 1.1920 C 0 0 0 0 0 0 8.2161 -1.1497 1.0057 C 0 0 0 0 0 0 7.3483 -0.7653 1.9840 O 0 0 0 0 0 0 -1.6968 1.9695 1.1565 H 0 0 0 0 0 0 -0.8680 3.2495 0.2603 H 0 0 0 0 0 0 -1.7960 2.0247 -0.6157 H 0 0 0 0 0 0 4.0800 1.4869 -0.0655 H 0 0 0 0 0 0 3.7238 -2.8381 -0.1810 H 0 0 0 0 0 0 1.2689 -2.6289 -0.0371 H 0 0 0 0 0 0 -1.8647 -0.5686 -0.6897 H 0 0 0 0 0 0 -0.9791 -1.8789 0.1080 H 0 0 0 0 0 0 -1.7618 -0.6257 1.0848 H 0 0 0 0 0 0 5.9359 -2.7364 0.3102 H 0 0 0 0 0 0 6.0652 -2.3632 -1.3988 H 0 0 0 0 0 0 8.2851 -2.5326 -2.1226 H 0 0 0 0 0 0 10.7204 -2.1878 -1.7936 H 0 0 0 0 0 0 11.5638 -1.1885 0.3260 H 0 0 0 0 0 0 9.9625 -0.5249 2.1107 H 0 0 0 0 0 0 6.4562 -0.8006 1.6513 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 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 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 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 > ZINC00519960 > -5.60455 > 6.80184e-05 > 1 > ZINC00519960-952 $$$$ ZINC00520032 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0933 3.5817 3.5421 C 0 0 0 0 0 0 0.1523 2.0706 3.5855 C 0 0 0 0 0 0 0.2486 1.3752 4.7933 C 0 0 0 0 0 0 0.2946 -0.0235 4.7122 C 0 0 0 0 0 0 0.2440 -0.6350 3.5210 N 0 0 0 0 0 0 0.1599 0.1004 2.4146 C 0 0 0 0 0 0 0.1117 1.4374 2.4052 N 0 0 0 0 0 0 0.1158 -0.6140 1.1011 C 0 0 0 0 0 0 0.1934 -2.0316 1.0931 C 0 0 0 0 0 0 0.1567 -2.7651 -0.1084 C 0 0 0 0 0 0 0.0410 -2.0929 -1.3364 C 0 0 0 0 0 0 -0.0367 -0.6898 -1.3576 C 0 0 0 0 0 0 -0.0001 0.0508 -0.1592 C 0 0 0 0 0 0 -0.0800 1.4103 -0.2730 O 0 0 0 0 0 0 0.3945 -0.8038 5.8215 N 0 0 0 0 0 0 0.8615 -0.2462 7.0965 C 0 0 0 0 0 0 1.4319 -1.2522 8.1168 C 0 0 0 0 0 0 2.5799 -2.1169 7.5675 C 0 0 0 0 0 0 2.0878 -3.3851 6.8533 C 0 0 0 0 0 0 1.2898 -3.1168 5.5689 C 0 0 0 0 0 0 0.0527 -2.2300 5.7867 C 0 0 0 0 0 0 1.0724 3.9873 3.2877 H 0 0 0 0 0 0 -0.6232 3.9162 2.7913 H 0 0 0 0 0 0 -0.2105 3.9907 4.5055 H 0 0 0 0 0 0 0.2718 1.9017 5.7334 H 0 0 0 0 0 0 0.2839 -2.5761 2.0217 H 0 0 0 0 0 0 0.2177 -3.8437 -0.0852 H 0 0 0 0 0 0 0.0124 -2.6498 -2.2615 H 0 0 0 0 0 0 -0.1249 -0.1727 -2.3021 H 0 0 0 0 0 0 -0.0332 1.7828 0.6104 H 0 0 0 0 0 0 1.6426 0.4853 6.8839 H 0 0 0 0 0 0 0.0384 0.3047 7.5529 H 0 0 0 0 0 0 0.6439 -1.8787 8.5359 H 0 0 0 0 0 0 1.8123 -0.6757 8.9608 H 0 0 0 0 0 0 3.2117 -2.4248 8.4014 H 0 0 0 0 0 0 3.2188 -1.5288 6.9071 H 0 0 0 0 0 0 1.4812 -3.9764 7.5403 H 0 0 0 0 0 0 2.9478 -4.0080 6.6049 H 0 0 0 0 0 0 0.9605 -4.0764 5.1693 H 0 0 0 0 0 0 1.9323 -2.6829 4.8012 H 0 0 0 0 0 0 -0.4806 -2.5204 6.6915 H 0 0 0 0 0 0 -0.6603 -2.4107 4.9809 H 0 0 0 0 0 0 1 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 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00520032 > -74.7709 > 8.31884e-05 > 1 > ZINC00520032-953 $$$$ 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 > ZINC00520224-954 $$$$ ZINC00520762 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1272 1.2718 6.2409 C 0 0 0 0 0 0 0.2839 0.8447 4.8406 C 0 0 0 0 0 0 -0.3564 1.4389 3.7331 C 0 0 0 0 0 0 -0.0008 1.0787 2.4184 C 0 0 0 0 0 0 1.0069 0.1141 2.2184 C 0 0 0 0 0 0 1.6484 -0.4928 3.3129 C 0 0 0 0 0 0 1.2867 -0.1377 4.6404 C 0 0 0 0 0 0 1.9381 -0.6490 5.7996 N 0 0 0 0 0 0 2.3671 -1.8913 6.0731 C 0 0 0 0 0 0 2.4071 -2.8011 5.2465 O 0 0 0 0 0 0 2.8909 -2.1207 7.4375 C 0 0 0 0 0 0 3.6911 -3.1271 7.9142 C 0 0 0 0 0 0 3.9677 -3.0144 9.3096 C 0 0 0 0 0 0 3.3651 -1.9259 9.8856 C 0 0 0 0 0 0 2.4371 -1.0177 8.7219 S 0 0 0 0 0 0 2.6234 -1.4059 3.0505 O 0 0 0 0 0 0 -0.6963 1.7294 1.2307 C 0 0 0 0 0 0 0.2911 2.5370 0.3752 C 0 0 0 0 0 0 -1.4609 0.6948 0.3917 C 0 0 0 0 0 0 0.6978 1.7762 6.7443 H 0 0 0 0 0 0 -0.9731 1.9592 6.2151 H 0 0 0 0 0 0 -0.4239 0.4058 6.8338 H 0 0 0 0 0 0 -1.1249 2.1815 3.8921 H 0 0 0 0 0 0 1.2970 -0.1686 1.2174 H 0 0 0 0 0 0 1.9528 -0.0243 6.5878 H 0 0 0 0 0 0 4.0795 -3.9308 7.3047 H 0 0 0 0 0 0 4.5877 -3.7293 9.8322 H 0 0 0 0 0 0 3.4035 -1.6068 10.9180 H 0 0 0 0 0 0 2.6884 -2.0153 3.7892 H 0 0 0 0 0 0 -1.4331 2.4333 1.6206 H 0 0 0 0 0 0 1.0595 1.9001 -0.0637 H 0 0 0 0 0 0 0.7941 3.2969 0.9741 H 0 0 0 0 0 0 -0.2209 3.0467 -0.4412 H 0 0 0 0 0 0 -2.1888 0.1595 1.0024 H 0 0 0 0 0 0 -2.0036 1.1729 -0.4240 H 0 0 0 0 0 0 -0.7903 -0.0446 -0.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00520762 > -9.68961 > 8.86612e-05 > 1 > ZINC00520762-955 $$$$ ZINC00523239 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0744 -2.2369 -3.7356 C 0 0 0 0 0 0 -0.1333 -2.7852 -2.3194 C 0 0 0 0 0 0 -0.1844 -2.0092 -1.1823 C 0 0 0 0 0 0 -0.2951 -2.6184 0.1638 C 0 0 0 0 0 0 -0.3176 -3.8297 0.3984 O 0 0 0 0 0 0 -0.3578 -1.7953 1.2112 N 0 0 0 0 0 0 -0.3175 -0.4639 1.1954 C 0 0 0 0 0 0 -0.3673 0.1397 2.2655 O 0 0 0 0 0 0 -0.2157 0.1481 -0.0127 N 0 0 0 0 0 0 -0.1385 -0.5190 -1.2054 C 0 0 0 0 0 0 -0.0470 0.1339 -2.2504 O 0 0 0 0 0 0 -0.1680 1.6310 -0.0196 C 0 0 0 0 0 0 1.2521 2.1479 0.1323 C 0 0 0 0 0 0 1.9009 2.8534 -0.8056 C 0 0 0 0 0 0 -0.1974 -4.1860 -2.2996 N 0 0 0 0 0 0 -0.9425 -5.0113 -3.0664 C 0 0 0 0 0 0 -2.0087 -4.5554 -3.8774 C 0 0 0 0 0 0 -2.7667 -5.4679 -4.6369 C 0 0 0 0 0 0 -2.4735 -6.8424 -4.5853 C 0 0 0 0 0 0 -1.4253 -7.3056 -3.7700 C 0 0 0 0 0 0 -0.6672 -6.3935 -3.0101 C 0 0 0 0 0 0 -3.2026 -7.7185 -5.3141 F 0 0 0 0 0 0 0.9729 -1.6201 -3.7783 H 0 0 0 0 0 0 0.2166 -3.0202 -4.4808 H 0 0 0 0 0 0 -0.7735 -1.6268 -4.0493 H 0 0 0 0 0 0 -0.4304 -2.2253 2.1190 H 0 0 0 0 0 0 -0.6174 2.0511 -0.9215 H 0 0 0 0 0 0 -0.7705 2.0557 0.7858 H 0 0 0 0 0 0 1.7497 1.9258 1.0667 H 0 0 0 0 0 0 2.9104 3.2021 -0.6437 H 0 0 0 0 0 0 1.4335 3.0910 -1.7509 H 0 0 0 0 0 0 -0.0375 -4.5865 -1.3759 H 0 0 0 0 0 0 -2.2653 -3.5081 -3.9198 H 0 0 0 0 0 0 -3.5775 -5.1166 -5.2573 H 0 0 0 0 0 0 -1.2057 -8.3620 -3.7297 H 0 0 0 0 0 0 0.1357 -6.7649 -2.3900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00523239 > 19.9388 > 0.000120195 > 1 > ZINC00523239-956 $$$$ ZINC00523352 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.4623 5.0982 -2.4122 C 0 0 0 0 0 0 6.2533 3.6384 -2.0004 C 0 0 0 0 0 0 4.9746 3.5000 -1.4058 O 0 0 0 0 0 0 4.5792 2.2852 -0.9747 C 0 0 0 0 0 0 5.2629 1.2628 -1.0352 O 0 0 0 0 0 0 3.2324 2.3031 -0.3987 C 0 0 0 0 0 0 2.4076 1.3061 0.0595 C 0 0 0 0 0 0 1.2095 1.9099 0.5833 C 0 0 0 0 0 0 0.0373 1.4548 1.2316 C 0 0 0 0 0 0 -0.9749 2.3515 1.6242 C 0 0 0 0 0 0 -0.8377 3.7307 1.3787 C 0 0 0 0 0 0 0.3199 4.2200 0.7438 C 0 0 0 0 0 0 1.3267 3.3163 0.3607 C 0 0 0 0 0 0 2.5565 3.5046 -0.2408 N 0 0 0 0 0 0 2.9642 4.3777 -0.5410 H 0 0 0 0 0 0 -2.0842 1.8865 2.2426 F 0 0 0 0 0 0 2.7470 -0.0736 0.0962 N 0 0 0 0 0 0 2.0608 -1.1125 -0.4430 C 0 0 0 0 0 0 0.6565 -1.0153 -1.3445 S 0 0 0 0 0 0 2.7250 -2.2605 -0.1633 N 0 0 0 0 0 0 2.3023 -3.5872 -0.6056 C 0 0 0 0 0 0 5.7069 5.4150 -3.1317 H 0 0 0 0 0 0 6.4068 5.7622 -1.5494 H 0 0 0 0 0 0 7.4402 5.2331 -2.8747 H 0 0 0 0 0 0 7.0261 3.3318 -1.2937 H 0 0 0 0 0 0 6.3287 2.9869 -2.8725 H 0 0 0 0 0 0 -0.0918 0.3994 1.4133 H 0 0 0 0 0 0 -1.6245 4.4055 1.6834 H 0 0 0 0 0 0 0.4288 5.2777 0.5609 H 0 0 0 0 0 0 3.6887 -0.2671 0.3978 H 0 0 0 0 0 0 3.5638 -2.2143 0.3924 H 0 0 0 0 0 0 2.2682 -3.6410 -1.6949 H 0 0 0 0 0 0 3.0001 -4.3452 -0.2505 H 0 0 0 0 0 0 1.3117 -3.8293 -0.2175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00523352 > -10.7566 > 3.43578e-05 > 1 > ZINC00523352-957 $$$$ ZINC00523596 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5799 -1.6348 2.2559 C 0 0 0 0 0 0 1.4759 -2.4407 1.5496 C 0 0 0 0 0 0 1.3150 -2.2036 0.0198 C 0 0 1 0 0 0 0.1136 -3.0670 -0.4566 C 0 0 0 0 0 0 -1.2440 -2.4872 -0.1173 C 0 0 0 0 0 0 -2.3378 -3.3456 0.1215 C 0 0 0 0 0 0 -3.6010 -2.8096 0.4325 C 0 0 0 0 0 0 -3.7703 -1.4150 0.5048 C 0 0 0 0 0 0 -2.6773 -0.5601 0.2641 C 0 0 0 0 0 0 -1.4038 -1.0874 -0.0547 C 0 0 0 0 0 0 -0.2392 -0.2102 -0.2949 C 0 0 0 0 0 0 1.0379 -0.6972 -0.2617 C 0 0 0 0 0 0 2.1362 0.2474 -0.5820 C 0 0 0 0 0 0 3.3406 0.0036 -0.5566 O 0 0 0 0 0 0 1.7577 1.4950 -0.9078 N 0 0 0 0 0 0 2.4942 2.1442 -1.1275 H 0 0 0 0 0 0 0.4447 1.9317 -0.9237 C 0 0 0 0 0 0 -0.5161 1.1241 -0.6272 N 0 0 0 0 0 0 0.3613 3.6808 -1.3916 S 0 0 0 0 0 0 -1.4296 3.9563 -1.3313 C 0 0 0 0 0 0 2.5429 -2.7860 -0.7304 C 0 0 0 0 0 0 2.6361 -1.9082 3.3095 H 0 0 0 0 0 0 3.5627 -1.8167 1.8223 H 0 0 0 0 0 0 2.3881 -0.5630 2.2141 H 0 0 0 0 0 0 0.5321 -2.2183 2.0503 H 0 0 0 0 0 0 1.6573 -3.5005 1.7338 H 0 0 0 0 0 0 0.1882 -4.0837 -0.0677 H 0 0 0 0 0 0 0.1352 -3.1596 -1.5436 H 0 0 0 0 0 0 -2.2120 -4.4172 0.0672 H 0 0 0 0 0 0 -4.4381 -3.4674 0.6164 H 0 0 0 0 0 0 -4.7375 -0.9990 0.7463 H 0 0 0 0 0 0 -2.8225 0.5080 0.3295 H 0 0 0 0 0 0 -1.9396 3.2939 -2.0313 H 0 0 0 0 0 0 -1.8109 3.7584 -0.3292 H 0 0 0 0 0 0 -1.6634 4.9873 -1.5951 H 0 0 0 0 0 0 2.5074 -2.5534 -1.7953 H 0 0 0 0 0 0 3.4952 -2.4230 -0.3485 H 0 0 0 0 0 0 2.5830 -3.8719 -0.6384 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 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 END > ZINC00523596 > 3_S_12_4_2_21 > -4.16423 > 5.76517e-05 > 1 > 3_S_12_4_2_21 > 3_S_12_4_2_21 > ZINC00523596-958 $$$$ ZINC00523596 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5450 -1.5756 2.1921 C 0 0 0 0 0 0 1.4690 -2.4218 1.4905 C 0 0 0 0 0 0 1.3144 -2.2118 -0.0416 C 0 0 1 0 0 0 0.0865 -3.0476 -0.5079 C 0 0 0 0 0 0 -1.2640 -2.4363 -0.1821 C 0 0 0 0 0 0 -2.3727 -3.2754 0.0612 C 0 0 0 0 0 0 -3.6309 -2.7172 0.3511 C 0 0 0 0 0 0 -3.7813 -1.3197 0.3955 C 0 0 0 0 0 0 -2.6729 -0.4862 0.1502 C 0 0 0 0 0 0 -1.4001 -1.0315 -0.1430 C 0 0 0 0 0 0 -0.2163 -0.1827 -0.3908 C 0 0 0 0 0 0 1.0992 -0.7069 -0.3593 C 0 0 0 0 0 0 2.1194 0.2463 -0.6013 C 0 0 0 0 0 0 3.4356 -0.0872 -0.5514 O 0 0 0 0 0 0 1.8565 1.5295 -0.8640 N 0 0 0 0 0 0 3.5267 -0.9807 -0.2710 H 0 0 0 0 0 0 0.5876 1.8874 -0.8789 C 0 0 0 0 0 0 -0.4595 1.1138 -0.6534 N 0 0 0 0 0 0 0.2776 3.6061 -1.2325 S 0 0 0 0 0 0 -1.5364 3.6775 -1.2142 C 0 0 0 0 0 0 2.5287 -2.8444 -0.7708 C 0 0 0 0 0 0 2.5745 -1.8128 3.2560 H 0 0 0 0 0 0 3.5426 -1.7631 1.7975 H 0 0 0 0 0 0 2.3388 -0.5077 2.1160 H 0 0 0 0 0 0 0.5180 -2.2016 1.9793 H 0 0 0 0 0 0 1.6602 -3.4757 1.6998 H 0 0 0 0 0 0 0.1378 -4.0650 -0.1159 H 0 0 0 0 0 0 0.1047 -3.1466 -1.5947 H 0 0 0 0 0 0 -2.2644 -4.3498 0.0241 H 0 0 0 0 0 0 -4.4798 -3.3594 0.5371 H 0 0 0 0 0 0 -4.7451 -0.8847 0.6171 H 0 0 0 0 0 0 -2.7998 0.5860 0.1893 H 0 0 0 0 0 0 -1.9503 3.0037 -1.9647 H 0 0 0 0 0 0 -1.9180 3.3850 -0.2360 H 0 0 0 0 0 0 -1.8753 4.6896 -1.4309 H 0 0 0 0 0 0 2.5114 -2.6269 -1.8403 H 0 0 0 0 0 0 3.4965 -2.5420 -0.3782 H 0 0 0 0 0 0 2.5148 -3.9312 -0.6711 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 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 END > ZINC00523596 > 3_S_12_4_2_21 > -78.5471 > 9.29639e-05 > 1 > 3_S_12_4_2_21 > 3_S_12_4_2_21 > ZINC00523596-959 $$$$ ZINC00523596 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5450 -1.5756 2.1921 C 0 0 0 0 0 0 1.4690 -2.4218 1.4905 C 0 0 0 0 0 0 1.3144 -2.2118 -0.0416 C 0 0 1 0 0 0 0.0865 -3.0476 -0.5079 C 0 0 0 0 0 0 -1.2640 -2.4363 -0.1821 C 0 0 0 0 0 0 -2.3727 -3.2754 0.0612 C 0 0 0 0 0 0 -3.6309 -2.7172 0.3511 C 0 0 0 0 0 0 -3.7813 -1.3197 0.3955 C 0 0 0 0 0 0 -2.6729 -0.4862 0.1502 C 0 0 0 0 0 0 -1.4001 -1.0315 -0.1430 C 0 0 0 0 0 0 -0.2163 -0.1827 -0.3908 C 0 0 0 0 0 0 1.0992 -0.7069 -0.3593 C 0 0 0 0 0 0 2.1194 0.2463 -0.6013 C 0 0 0 0 0 0 3.4356 -0.0872 -0.5514 O 0 0 0 0 0 0 1.8565 1.5295 -0.8640 N 0 0 0 0 0 0 3.5267 -0.9807 -0.2710 H 0 0 0 0 0 0 0.5876 1.8874 -0.8789 C 0 0 0 0 0 0 -0.4595 1.1138 -0.6534 N 0 0 0 0 0 0 0.2776 3.6061 -1.2325 S 0 0 0 0 0 0 -1.5364 3.6775 -1.2142 C 0 0 0 0 0 0 2.5287 -2.8444 -0.7708 C 0 0 0 0 0 0 2.5745 -1.8128 3.2560 H 0 0 0 0 0 0 3.5426 -1.7631 1.7975 H 0 0 0 0 0 0 2.3388 -0.5077 2.1160 H 0 0 0 0 0 0 0.5180 -2.2016 1.9793 H 0 0 0 0 0 0 1.6602 -3.4757 1.6998 H 0 0 0 0 0 0 0.1378 -4.0650 -0.1159 H 0 0 0 0 0 0 0.1047 -3.1466 -1.5947 H 0 0 0 0 0 0 -2.2644 -4.3498 0.0241 H 0 0 0 0 0 0 -4.4798 -3.3594 0.5371 H 0 0 0 0 0 0 -4.7451 -0.8847 0.6171 H 0 0 0 0 0 0 -2.7998 0.5860 0.1893 H 0 0 0 0 0 0 -1.9503 3.0037 -1.9647 H 0 0 0 0 0 0 -1.9180 3.3850 -0.2360 H 0 0 0 0 0 0 -1.8753 4.6896 -1.4309 H 0 0 0 0 0 0 2.5114 -2.6269 -1.8403 H 0 0 0 0 0 0 3.4965 -2.5420 -0.3782 H 0 0 0 0 0 0 2.5148 -3.9312 -0.6711 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 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 END > ZINC00523596 > 3_S_12_4_2_21 > -78.5471 > 9.29639e-05 > 1 > 3_S_12_4_2_21 > 3_S_12_4_2_21 > ZINC00523596-960 $$$$ ZINC00523597 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3973 3.4741 2.4080 C 0 0 0 0 0 0 1.2695 4.0496 1.5339 C 0 0 0 0 0 0 1.2327 3.5789 0.0508 C 0 0 2 0 0 0 -0.0125 4.2339 -0.6098 C 0 0 0 0 0 0 -1.3272 3.5700 -0.2564 C 0 0 0 0 0 0 -2.5118 4.3344 -0.2047 C 0 0 0 0 0 0 -3.7353 3.7195 0.1188 C 0 0 0 0 0 0 -3.7741 2.3398 0.3910 C 0 0 0 0 0 0 -2.5905 1.5785 0.3369 C 0 0 0 0 0 0 -1.3555 2.1849 0.0074 C 0 0 0 0 0 0 -0.0986 1.4091 -0.0393 C 0 0 0 0 0 0 1.1207 2.0269 -0.0150 C 0 0 0 0 0 0 2.3234 1.1664 -0.1340 C 0 0 0 0 0 0 3.4945 1.5362 -0.0847 O 0 0 0 0 0 0 2.0888 -0.1479 -0.2876 N 0 0 0 0 0 0 2.8972 -0.7412 -0.3699 H 0 0 0 0 0 0 0.8278 -0.7175 -0.3042 C 0 0 0 0 0 0 -0.2236 0.0193 -0.1812 N 0 0 0 0 0 0 0.9438 -2.5148 -0.5079 S 0 0 0 0 0 0 -0.8123 -2.9649 -0.4976 C 0 0 0 0 0 0 2.4453 4.1725 -0.7152 C 0 0 0 0 0 0 2.3578 3.9009 3.4102 H 0 0 0 0 0 0 2.3126 2.3934 2.5179 H 0 0 0 0 0 0 3.3843 3.6936 2.0023 H 0 0 0 0 0 0 1.3357 5.1380 1.5660 H 0 0 0 0 0 0 0.3207 3.8040 2.0140 H 0 0 0 0 0 0 -0.0616 5.2982 -0.3747 H 0 0 0 0 0 0 0.0713 4.1705 -1.6959 H 0 0 0 0 0 0 -2.4864 5.3942 -0.4129 H 0 0 0 0 0 0 -4.6420 4.3055 0.1594 H 0 0 0 0 0 0 -4.7104 1.8640 0.6430 H 0 0 0 0 0 0 -2.6363 0.5218 0.5544 H 0 0 0 0 0 0 -0.9281 -4.0419 -0.6151 H 0 0 0 0 0 0 -1.2757 -2.6656 0.4429 H 0 0 0 0 0 0 -1.3368 -2.4674 -1.3139 H 0 0 0 0 0 0 2.5021 3.7862 -1.7335 H 0 0 0 0 0 0 2.3747 5.2584 -0.7853 H 0 0 0 0 0 0 3.4011 3.9701 -0.2355 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 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 END > ZINC00523597 > 3_R_12_4_2_21 > -4.16423 > 6.44243e-05 > 1 > 3_R_12_4_2_21 > 3_R_12_4_2_21 > ZINC00523597-961 $$$$ ZINC00523597 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3604 3.4121 2.3418 C 0 0 0 0 0 0 1.2609 4.0284 1.4601 C 0 0 0 0 0 0 1.2353 3.5798 -0.0277 C 0 0 2 0 0 0 -0.0307 4.2046 -0.6841 C 0 0 0 0 0 0 -1.3364 3.5100 -0.3434 C 0 0 0 0 0 0 -2.5343 4.2550 -0.2935 C 0 0 0 0 0 0 -3.7509 3.6170 0.0087 C 0 0 0 0 0 0 -3.7704 2.2334 0.2591 C 0 0 0 0 0 0 -2.5732 1.4935 0.2064 C 0 0 0 0 0 0 -1.3407 2.1198 -0.0963 C 0 0 0 0 0 0 -0.0670 1.3724 -0.1450 C 0 0 0 0 0 0 1.1872 2.0304 -0.1218 C 0 0 0 0 0 0 2.3080 1.1640 -0.1576 C 0 0 0 0 0 0 3.5797 1.6372 -0.0869 O 0 0 0 0 0 0 2.1875 -0.1642 -0.2341 N 0 0 0 0 0 0 3.5653 2.5669 0.0574 H 0 0 0 0 0 0 0.9627 -0.6513 -0.2638 C 0 0 0 0 0 0 -0.1665 0.0332 -0.2181 N 0 0 0 0 0 0 0.8433 -2.4263 -0.3657 S 0 0 0 0 0 0 -0.9524 -2.6837 -0.4369 C 0 0 0 0 0 0 2.4323 4.2217 -0.7773 C 0 0 0 0 0 0 2.2922 3.8054 3.3565 H 0 0 0 0 0 0 2.2627 2.3291 2.4194 H 0 0 0 0 0 0 3.3610 3.6429 1.9787 H 0 0 0 0 0 0 1.3358 5.1158 1.5151 H 0 0 0 0 0 0 0.3032 3.7842 1.9236 H 0 0 0 0 0 0 -0.1042 5.2684 -0.4509 H 0 0 0 0 0 0 0.0546 4.1437 -1.7705 H 0 0 0 0 0 0 -2.5264 5.3176 -0.4893 H 0 0 0 0 0 0 -4.6681 4.1871 0.0467 H 0 0 0 0 0 0 -4.7016 1.7372 0.4913 H 0 0 0 0 0 0 -2.6000 0.4314 0.4027 H 0 0 0 0 0 0 -1.1773 -3.7465 -0.5139 H 0 0 0 0 0 0 -1.4281 -2.2918 0.4622 H 0 0 0 0 0 0 -1.3746 -2.1750 -1.3037 H 0 0 0 0 0 0 2.5110 3.8484 -1.7999 H 0 0 0 0 0 0 2.3080 5.3038 -0.8467 H 0 0 0 0 0 0 3.3944 4.0835 -0.2900 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 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 END > ZINC00523597 > 3_R_12_4_2_21 > -78.5471 > 8.47164e-05 > 1 > 3_R_12_4_2_21 > 3_R_12_4_2_21 > ZINC00523597-962 $$$$ ZINC00523597 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3604 3.4121 2.3418 C 0 0 0 0 0 0 1.2609 4.0284 1.4601 C 0 0 0 0 0 0 1.2353 3.5798 -0.0277 C 0 0 2 0 0 0 -0.0307 4.2046 -0.6841 C 0 0 0 0 0 0 -1.3364 3.5100 -0.3434 C 0 0 0 0 0 0 -2.5343 4.2550 -0.2935 C 0 0 0 0 0 0 -3.7509 3.6170 0.0087 C 0 0 0 0 0 0 -3.7704 2.2334 0.2591 C 0 0 0 0 0 0 -2.5732 1.4935 0.2064 C 0 0 0 0 0 0 -1.3407 2.1198 -0.0963 C 0 0 0 0 0 0 -0.0670 1.3724 -0.1450 C 0 0 0 0 0 0 1.1872 2.0304 -0.1218 C 0 0 0 0 0 0 2.3080 1.1640 -0.1576 C 0 0 0 0 0 0 3.5797 1.6372 -0.0869 O 0 0 0 0 0 0 2.1875 -0.1642 -0.2341 N 0 0 0 0 0 0 3.5653 2.5669 0.0574 H 0 0 0 0 0 0 0.9627 -0.6513 -0.2638 C 0 0 0 0 0 0 -0.1665 0.0332 -0.2181 N 0 0 0 0 0 0 0.8433 -2.4263 -0.3657 S 0 0 0 0 0 0 -0.9524 -2.6837 -0.4369 C 0 0 0 0 0 0 2.4323 4.2217 -0.7773 C 0 0 0 0 0 0 2.2922 3.8054 3.3565 H 0 0 0 0 0 0 2.2627 2.3291 2.4194 H 0 0 0 0 0 0 3.3610 3.6429 1.9787 H 0 0 0 0 0 0 1.3358 5.1158 1.5151 H 0 0 0 0 0 0 0.3032 3.7842 1.9236 H 0 0 0 0 0 0 -0.1042 5.2684 -0.4509 H 0 0 0 0 0 0 0.0546 4.1437 -1.7705 H 0 0 0 0 0 0 -2.5264 5.3176 -0.4893 H 0 0 0 0 0 0 -4.6681 4.1871 0.0467 H 0 0 0 0 0 0 -4.7016 1.7372 0.4913 H 0 0 0 0 0 0 -2.6000 0.4314 0.4027 H 0 0 0 0 0 0 -1.1773 -3.7465 -0.5139 H 0 0 0 0 0 0 -1.4281 -2.2918 0.4622 H 0 0 0 0 0 0 -1.3746 -2.1750 -1.3037 H 0 0 0 0 0 0 2.5110 3.8484 -1.7999 H 0 0 0 0 0 0 2.3080 5.3038 -0.8467 H 0 0 0 0 0 0 3.3944 4.0835 -0.2900 H 0 0 0 0 0 0 1 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 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 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 END > ZINC00523597 > 3_R_12_4_2_21 > -78.5471 > 8.47164e-05 > 1 > 3_R_12_4_2_21 > 3_R_12_4_2_21 > ZINC00523597-963 $$$$ ZINC00524370 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.1230 6.4180 -5.2951 C 0 0 0 0 0 0 -2.0482 5.5723 -6.4202 C 0 0 0 0 0 0 -2.2049 4.1827 -6.2694 C 0 0 0 0 0 0 -2.4419 3.6404 -4.9939 C 0 0 0 0 0 0 -2.5176 4.4870 -3.8702 C 0 0 0 0 0 0 -2.3459 5.8860 -4.0050 C 0 0 0 0 0 0 -2.4282 6.8199 -2.8484 C 0 0 0 0 0 0 -2.0491 6.6685 -1.6380 N 0 0 0 0 0 0 -1.3157 5.5703 -1.2418 C 0 0 0 0 0 0 -1.6242 4.5622 -0.3399 C 0 0 0 0 0 0 -0.5759 3.5812 -0.2290 C 0 0 0 0 0 0 0.5199 3.8902 -0.9940 C 0 0 0 0 0 0 0.3059 5.3683 -1.8727 S 0 0 0 0 0 0 1.7818 3.0974 -1.0772 C 0 0 0 0 0 0 1.9127 2.1220 0.1032 C 0 0 0 0 0 0 0.5856 1.3860 0.3631 C 0 0 0 0 0 0 -0.5849 2.3514 0.6500 C 0 0 0 0 0 0 -2.9191 4.4789 0.4186 C 0 0 0 0 0 0 -3.4307 3.4320 0.8004 O 0 0 0 0 0 0 -3.4702 5.6460 0.7195 N 0 0 0 0 0 0 -2.1330 3.3716 -7.3498 F 0 0 0 0 0 0 -1.9970 7.4829 -5.4291 H 0 0 0 0 0 0 -1.8695 5.9850 -7.4022 H 0 0 0 0 0 0 -2.5674 2.5738 -4.8794 H 0 0 0 0 0 0 -2.7114 4.0494 -2.9018 H 0 0 0 0 0 0 -2.8899 7.7783 -3.1000 H 0 0 0 0 0 0 2.6453 3.7625 -1.1107 H 0 0 0 0 0 0 1.7848 2.5391 -2.0140 H 0 0 0 0 0 0 2.7221 1.4144 -0.0787 H 0 0 0 0 0 0 2.1837 2.6797 1.0008 H 0 0 0 0 0 0 0.3438 0.8000 -0.5247 H 0 0 0 0 0 0 0.6901 0.6712 1.1798 H 0 0 0 0 0 0 -0.5425 2.6616 1.6945 H 0 0 0 0 0 0 -1.5182 1.7995 0.5384 H 0 0 0 0 0 0 -3.0277 6.4682 0.3301 H 0 0 0 0 0 0 -4.3255 5.6734 1.2456 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00524370 > 8.80926 > 6.65153e-05 > 1 > ZINC00524370-964 $$$$ ZINC00524371 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.5044 9.3896 -2.1278 C 0 0 0 0 0 0 -3.9317 10.6347 -2.6317 C 0 0 0 0 0 0 -3.4979 11.0688 -3.8973 C 0 0 0 0 0 0 -2.6374 10.2575 -4.6592 C 0 0 0 0 0 0 -2.2103 9.0121 -4.1555 C 0 0 0 0 0 0 -2.6385 8.5658 -2.8849 C 0 0 0 0 0 0 -2.1785 7.2555 -2.3738 C 0 0 0 0 0 0 -2.4720 6.7818 -1.2299 N 0 0 0 0 0 0 -1.9964 5.5321 -0.8855 C 0 0 0 0 0 0 -1.3400 5.1202 0.2663 C 0 0 0 0 0 0 -1.0186 3.7168 0.2516 C 0 0 0 0 0 0 -1.4511 3.0841 -0.8853 C 0 0 0 0 0 0 -2.2585 4.1714 -1.9653 S 0 0 0 0 0 0 -1.2764 1.6356 -1.2029 C 0 0 0 0 0 0 -0.2137 0.9812 -0.3047 C 0 0 0 0 0 0 -0.3719 1.4251 1.1614 C 0 0 0 0 0 0 -0.2764 2.9569 1.3257 C 0 0 0 0 0 0 -0.9616 6.0319 1.4011 C 0 0 0 0 0 0 -0.0229 5.8292 2.1645 O 0 0 0 0 0 0 -1.7632 7.0712 1.5823 N 0 0 0 0 0 0 -3.9076 12.2638 -4.3814 F 0 0 0 0 0 0 -3.8487 9.0684 -1.1552 H 0 0 0 0 0 0 -4.5935 11.2596 -2.0504 H 0 0 0 0 0 0 -2.3073 10.5951 -5.6306 H 0 0 0 0 0 0 -1.5491 8.4014 -4.7538 H 0 0 0 0 0 0 -1.5358 6.6903 -3.0562 H 0 0 0 0 0 0 -1.0099 1.5075 -2.2525 H 0 0 0 0 0 0 -2.2319 1.1290 -1.0628 H 0 0 0 0 0 0 -0.2610 -0.1046 -0.3916 H 0 0 0 0 0 0 0.7777 1.2768 -0.6510 H 0 0 0 0 0 0 -1.3494 1.0949 1.5152 H 0 0 0 0 0 0 0.3652 0.9343 1.7975 H 0 0 0 0 0 0 0.7738 3.2503 1.3047 H 0 0 0 0 0 0 -0.6423 3.2298 2.3162 H 0 0 0 0 0 0 -2.4794 7.2099 0.8815 H 0 0 0 0 0 0 -1.5838 7.7160 2.3313 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00524371 > 4.06821 > 0.000158265 > 1 > ZINC00524371-965 $$$$ ZINC00527709 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 8.1829 0.7399 2.3513 C 0 0 0 0 0 0 6.7880 0.5755 2.2479 C 0 0 0 0 0 0 5.9649 1.6542 1.8571 C 0 0 0 0 0 0 6.5631 2.9107 1.5858 C 0 0 0 0 0 0 7.9597 3.0726 1.6881 C 0 0 0 0 0 0 8.7689 1.9877 2.0699 C 0 0 0 0 0 0 8.5371 4.2790 1.4216 O 0 0 0 0 0 0 4.5638 1.4087 1.7913 N 0 0 0 0 0 0 3.5925 2.1345 1.2100 C 0 0 0 0 0 0 3.7761 3.1867 0.6022 O 0 0 0 0 0 0 2.1753 1.5669 1.3330 C 0 0 0 0 0 0 1.2831 1.9140 0.1237 C 0 0 0 0 0 0 -0.0883 1.2082 0.1293 C 0 0 0 0 0 0 -0.9848 1.6681 1.2999 C 0 0 0 0 0 0 -2.3580 0.9768 1.2732 C 0 0 0 0 0 0 -3.0692 1.1978 -0.0698 C 0 0 0 0 0 0 -2.1887 0.7347 -1.2395 C 0 0 0 0 0 0 -0.8180 1.4300 -1.2114 C 0 0 0 0 0 0 8.8064 -0.0912 2.6462 H 0 0 0 0 0 0 6.3599 -0.3918 2.4675 H 0 0 0 0 0 0 5.9639 3.7627 1.3058 H 0 0 0 0 0 0 9.8391 2.1150 2.1481 H 0 0 0 0 0 0 7.9186 4.9326 1.1318 H 0 0 0 0 0 0 4.2575 0.5436 2.2053 H 0 0 0 0 0 0 1.7403 1.9621 2.2505 H 0 0 0 0 0 0 2.2279 0.4836 1.4447 H 0 0 0 0 0 0 1.8167 1.6429 -0.7891 H 0 0 0 0 0 0 1.1403 2.9949 0.0714 H 0 0 0 0 0 0 0.0851 0.1359 0.2344 H 0 0 0 0 0 0 -0.5056 1.4575 2.2557 H 0 0 0 0 0 0 -1.1215 2.7497 1.2566 H 0 0 0 0 0 0 -2.9787 1.3521 2.0877 H 0 0 0 0 0 0 -2.2330 -0.0925 1.4494 H 0 0 0 0 0 0 -3.3098 2.2554 -0.1880 H 0 0 0 0 0 0 -4.0191 0.6621 -0.0824 H 0 0 0 0 0 0 -2.6901 0.9402 -2.1861 H 0 0 0 0 0 0 -2.0526 -0.3466 -1.1916 H 0 0 0 0 0 0 -0.9502 2.4988 -1.3871 H 0 0 0 0 0 0 -0.2081 1.0585 -2.0359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 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 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 M END > ZINC00527709 > 8.52609 > 0.000118551 > 1 > ZINC00527709-966 $$$$ ZINC00527767 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.7779 0.5821 2.2602 C 0 0 0 0 0 0 8.1720 0.7475 2.3660 C 0 0 0 0 0 0 8.7566 1.9972 2.0950 C 0 0 0 0 0 0 7.9448 3.0848 1.7214 C 0 0 0 0 0 0 6.5502 2.9208 1.6159 C 0 0 0 0 0 0 5.9542 1.6622 1.8759 C 0 0 0 0 0 0 4.5547 1.4184 1.8077 N 0 0 0 0 0 0 3.5887 2.1369 1.2089 C 0 0 0 0 0 0 3.7788 3.1763 0.5814 O 0 0 0 0 0 0 2.1690 1.5765 1.3357 C 0 0 0 0 0 0 1.2843 1.9022 0.1150 C 0 0 0 0 0 0 -0.0895 1.2011 0.1274 C 0 0 0 0 0 0 -0.9905 1.6872 1.2839 C 0 0 0 0 0 0 -2.3659 0.9999 1.2638 C 0 0 0 0 0 0 -3.0693 1.1965 -0.0871 C 0 0 0 0 0 0 -2.1843 0.7072 -1.2427 C 0 0 0 0 0 0 -0.8115 1.3984 -1.2213 C 0 0 0 0 0 0 10.1071 2.1443 2.2005 O 0 0 0 0 0 0 6.3524 -0.3875 2.4721 H 0 0 0 0 0 0 8.7954 -0.0860 2.6552 H 0 0 0 0 0 0 8.3763 4.0528 1.5150 H 0 0 0 0 0 0 5.9586 3.7803 1.3396 H 0 0 0 0 0 0 4.2451 0.5597 2.2321 H 0 0 0 0 0 0 1.7307 1.9915 2.2428 H 0 0 0 0 0 0 2.2174 0.4955 1.4694 H 0 0 0 0 0 0 1.8218 1.6112 -0.7893 H 0 0 0 0 0 0 1.1455 2.9823 0.0404 H 0 0 0 0 0 0 0.0799 0.1306 0.2548 H 0 0 0 0 0 0 -0.5169 1.4941 2.2462 H 0 0 0 0 0 0 -1.1233 2.7682 1.2183 H 0 0 0 0 0 0 -2.9895 1.3935 2.0674 H 0 0 0 0 0 0 -2.2453 -0.0660 1.4618 H 0 0 0 0 0 0 -3.3057 2.2522 -0.2277 H 0 0 0 0 0 0 -4.0210 0.6637 -0.0940 H 0 0 0 0 0 0 -2.6800 0.8954 -2.1958 H 0 0 0 0 0 0 -2.0521 -0.3733 -1.1725 H 0 0 0 0 0 0 -0.9391 2.4640 -1.4189 H 0 0 0 0 0 0 -0.1984 1.0086 -2.0349 H 0 0 0 0 0 0 10.4117 3.0120 1.9846 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 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 M END > ZINC00527767 > 0.497506 > 0.00015444 > 1 > ZINC00527767-967 $$$$ ZINC00528832 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 10.1926 1.8329 0.8633 C 0 0 0 0 0 0 8.7939 1.6798 0.8915 C 0 0 0 0 0 0 7.9971 2.2851 -0.1011 C 0 0 0 0 0 0 8.6065 3.0821 -1.0965 C 0 0 0 0 0 0 10.0105 3.2432 -1.1347 C 0 0 0 0 0 0 10.7974 2.6067 -0.1464 C 0 0 0 0 0 0 10.6424 4.0695 -2.1824 N 0 3 0 0 0 0 9.9142 4.6901 -2.9502 O 0 0 0 0 0 0 11.8680 4.1115 -2.2240 O 0 5 0 0 0 0 6.5850 2.1449 -0.0195 N 0 0 0 0 0 0 5.7268 1.6823 -0.9724 C 0 0 0 0 0 0 6.2164 1.0249 -2.4362 S 0 0 0 0 0 0 4.4590 1.8446 -0.4953 N 0 0 0 0 0 0 3.2518 1.5141 -1.0064 C 0 0 0 0 0 0 3.0398 0.9217 -2.0620 O 0 0 0 0 0 0 2.0480 1.9341 -0.1421 C 0 0 0 0 0 0 1.0347 2.7904 -0.9347 C 0 0 0 0 0 0 -0.1956 1.9069 -1.1491 C 0 0 0 0 0 0 -0.2281 1.0145 0.0867 C 0 0 0 0 0 0 1.2462 0.7153 0.3723 C 0 0 0 0 0 0 10.8042 1.3541 1.6146 H 0 0 0 0 0 0 8.3425 1.0792 1.6683 H 0 0 0 0 0 0 7.9957 3.5646 -1.8468 H 0 0 0 0 0 0 11.8727 2.7160 -0.1599 H 0 0 0 0 0 0 6.2074 2.3213 0.8962 H 0 0 0 0 0 0 4.3795 2.3101 0.3891 H 0 0 0 0 0 0 2.3958 2.5199 0.7096 H 0 0 0 0 0 0 1.4261 3.1587 -1.8853 H 0 0 0 0 0 0 0.7583 3.6663 -0.3467 H 0 0 0 0 0 0 -0.0568 1.2943 -2.0422 H 0 0 0 0 0 0 -1.1125 2.4829 -1.2806 H 0 0 0 0 0 0 -0.6674 1.5597 0.9235 H 0 0 0 0 0 0 -0.8180 0.1095 -0.0658 H 0 0 0 0 0 0 1.4164 0.5318 1.4335 H 0 0 0 0 0 0 1.5313 -0.1977 -0.1553 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00528832 > 38.5545 > 6.44541e-05 > 1 > ZINC00528832-968 $$$$ ZINC00528897 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.4968 -3.3226 -1.3010 C 0 0 0 0 0 0 -7.2621 -1.9296 -1.1555 O 0 0 0 0 0 0 -6.1211 -1.5273 -0.4967 C 0 0 0 0 0 0 -5.1644 -2.4139 0.0563 C 0 0 0 0 0 0 -4.0302 -1.9099 0.7206 C 0 0 0 0 0 0 -3.8356 -0.5210 0.8345 C 0 0 0 0 0 0 -4.7707 0.3774 0.2720 C 0 0 0 0 0 0 -5.9124 -0.1388 -0.3763 C 0 0 0 0 0 0 -4.6131 1.8422 0.3744 C 0 0 0 0 0 0 -3.5289 2.5145 0.1843 N 0 0 0 0 0 0 -2.4105 1.8844 -0.2617 N 0 0 0 0 0 0 -1.2099 2.4490 -0.4318 C 0 0 0 0 0 0 -0.9551 3.6382 -0.2295 O 0 0 0 0 0 0 -0.1735 1.4664 -0.9046 C 0 0 0 0 0 0 1.1636 1.8549 -1.2070 C 0 0 0 0 0 0 1.7726 0.7305 -1.5859 C 0 0 0 0 0 0 0.8770 -0.3059 -1.5254 N 0 0 0 0 0 0 1.0545 -1.2749 -1.7565 H 0 0 0 0 0 0 -0.3345 0.1451 -1.1003 N 0 0 0 0 0 0 3.1883 0.8855 -1.9561 C 0 0 0 0 0 0 3.4044 2.4175 -1.7332 C 0 0 0 0 0 0 2.0569 3.0442 -1.2388 C 0 0 0 0 0 0 -7.5950 -3.8138 -0.3320 H 0 0 0 0 0 0 -8.4299 -3.4753 -1.8433 H 0 0 0 0 0 0 -6.7016 -3.8035 -1.8722 H 0 0 0 0 0 0 -5.2800 -3.4850 -0.0103 H 0 0 0 0 0 0 -3.3087 -2.5907 1.1488 H 0 0 0 0 0 0 -2.9696 -0.1517 1.3664 H 0 0 0 0 0 0 -6.6425 0.5355 -0.8009 H 0 0 0 0 0 0 -5.5105 2.4087 0.6259 H 0 0 0 0 0 0 -2.4778 0.8984 -0.4781 H 0 0 0 0 0 0 3.8322 0.2866 -1.3116 H 0 0 0 0 0 0 3.3578 0.5985 -2.9942 H 0 0 0 0 0 0 4.1923 2.5880 -0.9987 H 0 0 0 0 0 0 3.7268 2.8956 -2.6587 H 0 0 0 0 0 0 2.1643 3.5027 -0.2551 H 0 0 0 0 0 0 1.6949 3.8105 -1.9253 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 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 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 19 2 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00528897 > 67.6309 > 0.000108568 > 1 > ZINC00528897-969 $$$$ ZINC00533817 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.6410 1.3237 -0.7711 C 0 0 0 0 0 0 1.2970 1.9988 -0.5950 C 0 0 0 0 0 0 1.1893 3.3990 -0.6887 C 0 0 0 0 0 0 -0.0648 4.0169 -0.5302 C 0 0 0 0 0 0 -1.2266 3.2618 -0.2761 C 0 0 0 0 0 0 -1.1137 1.8470 -0.1770 C 0 0 0 0 0 0 0.1462 1.2260 -0.3439 C 0 0 0 0 0 0 -2.2863 1.0945 0.0815 C 0 0 0 0 0 0 -3.5060 1.7758 0.2137 C 0 0 0 0 0 0 -3.5136 3.1768 0.1026 C 0 0 0 0 0 0 -2.4066 3.9025 -0.1370 N 0 0 0 0 0 0 -4.8013 3.9586 0.2460 C 0 0 0 0 0 0 -2.2846 -0.2506 0.2005 N 0 0 0 0 0 0 -1.8940 -1.0801 1.1890 C 0 0 0 0 0 0 -1.1534 -0.6071 2.2949 C 0 0 0 0 0 0 -0.7558 -1.4925 3.3154 C 0 0 0 0 0 0 -1.0952 -2.8569 3.2411 C 0 0 0 0 0 0 -1.8345 -3.3355 2.1415 C 0 0 0 0 0 0 -2.2314 -2.4490 1.1203 C 0 0 0 0 0 0 -2.1700 -4.6558 2.0580 O 0 0 0 0 0 0 2.8009 1.0727 -1.8199 H 0 0 0 0 0 0 3.4517 1.9761 -0.4456 H 0 0 0 0 0 0 2.6944 0.4049 -0.1862 H 0 0 0 0 0 0 2.0633 4.0032 -0.8852 H 0 0 0 0 0 0 -0.1535 5.0891 -0.6044 H 0 0 0 0 0 0 0.2234 0.1510 -0.2786 H 0 0 0 0 0 0 -4.4215 1.2398 0.4172 H 0 0 0 0 0 0 -5.3042 4.0309 -0.7181 H 0 0 0 0 0 0 -5.4735 3.4720 0.9526 H 0 0 0 0 0 0 -4.6060 4.9689 0.6074 H 0 0 0 0 0 0 -2.8999 -0.6953 -0.4639 H 0 0 0 0 0 0 -0.8837 0.4368 2.3693 H 0 0 0 0 0 0 -0.1893 -1.1207 4.1562 H 0 0 0 0 0 0 -0.7835 -3.5236 4.0316 H 0 0 0 0 0 0 -2.7954 -2.8348 0.2842 H 0 0 0 0 0 0 -1.8602 -5.1753 2.7835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00533817 > -17.2131 > 0.000104077 > 1 > ZINC00533817-970 $$$$ ZINC00534256 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.6338 5.8940 -0.1073 C 0 0 0 0 0 0 4.6534 4.3833 -0.0200 C 0 0 0 0 0 0 3.4639 3.6544 0.1362 C 0 0 0 0 0 0 3.5374 2.2563 0.2198 C 0 0 0 0 0 0 4.8079 1.6318 0.1227 C 0 0 0 0 0 0 4.9453 0.2251 0.1704 C 0 0 0 0 0 0 6.2139 -0.3689 0.0740 C 0 0 0 0 0 0 7.3552 0.4358 -0.0746 C 0 0 0 0 0 0 7.2429 1.8473 -0.1336 C 0 0 0 0 0 0 5.9616 2.4557 -0.0377 C 0 0 0 0 0 0 5.8601 3.8045 -0.1038 N 0 0 0 0 0 0 8.3385 2.6796 -0.2843 O 0 0 0 0 0 0 9.6314 2.1035 -0.3870 C 0 0 0 0 0 0 2.3843 1.5731 0.3849 N 0 0 0 0 0 0 1.9628 0.7497 1.3653 C 0 0 0 0 0 0 2.3340 0.9432 2.7120 C 0 0 0 0 0 0 1.8442 0.0733 3.7070 C 0 0 0 0 0 0 0.9847 -0.9889 3.3587 C 0 0 0 0 0 0 0.6208 -1.1885 2.0121 C 0 0 0 0 0 0 1.1173 -0.3216 1.0222 C 0 0 0 0 0 0 0.8265 -0.5108 -0.2930 O 0 0 0 0 0 0 4.4123 6.2072 -1.1274 H 0 0 0 0 0 0 3.8766 6.3102 0.5568 H 0 0 0 0 0 0 5.5994 6.3145 0.1768 H 0 0 0 0 0 0 2.5210 4.1762 0.2085 H 0 0 0 0 0 0 4.0786 -0.4085 0.2793 H 0 0 0 0 0 0 6.3115 -1.4454 0.1138 H 0 0 0 0 0 0 8.3116 -0.0579 -0.1446 H 0 0 0 0 0 0 9.8909 1.5414 0.5111 H 0 0 0 0 0 0 9.7113 1.4540 -1.2597 H 0 0 0 0 0 0 10.3687 2.8981 -0.5011 H 0 0 0 0 0 0 1.5963 2.0217 -0.0603 H 0 0 0 0 0 0 2.9872 1.7583 2.9881 H 0 0 0 0 0 0 2.1270 0.2236 4.7389 H 0 0 0 0 0 0 0.6092 -1.6547 4.1223 H 0 0 0 0 0 0 -0.0265 -2.0083 1.7372 H 0 0 0 0 0 0 1.4292 0.0415 -0.7742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00534256 > -16.2096 > 7.94403e-05 > 1 > ZINC00534256-971 $$$$ ZINC00534618 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7097 9.0566 2.9168 C 0 0 0 0 0 0 -1.6852 7.5463 2.8229 C 0 0 0 0 0 0 -2.0566 6.7505 3.9203 C 0 0 0 0 0 0 -2.0105 5.3536 3.7894 C 0 0 0 0 0 0 -1.6095 4.8030 2.5458 C 0 0 0 0 0 0 -1.5637 3.4068 2.3233 C 0 0 0 0 0 0 -1.1621 2.8775 1.0833 C 0 0 0 0 0 0 -0.8032 3.7683 0.0447 C 0 0 0 0 0 0 -0.8546 5.1581 0.2577 C 0 0 0 0 0 0 -1.2563 5.6941 1.4955 C 0 0 0 0 0 0 -1.2957 7.0342 1.6424 N 0 0 0 0 0 0 -1.1489 1.5063 0.9698 O 0 0 0 0 0 0 -0.7468 0.9381 -0.2678 C 0 0 0 0 0 0 -2.3572 4.6032 4.8569 N 0 0 0 0 0 0 -1.6801 3.6885 5.5794 C 0 0 0 0 0 0 -0.2726 3.7022 5.6727 C 0 0 0 0 0 0 0.3882 2.7481 6.4724 C 0 0 0 0 0 0 -0.3545 1.7811 7.1802 C 0 0 0 0 0 0 -1.7597 1.7602 7.0803 C 0 0 0 0 0 0 -2.4145 2.7087 6.2742 C 0 0 0 0 0 0 -3.7658 2.6817 6.1144 O 0 0 0 0 0 0 -2.7117 9.4287 2.7044 H 0 0 0 0 0 0 -1.4210 9.3871 3.9145 H 0 0 0 0 0 0 -1.0195 9.5045 2.2008 H 0 0 0 0 0 0 -2.3512 7.2185 4.8482 H 0 0 0 0 0 0 -1.8404 2.7207 3.1078 H 0 0 0 0 0 0 -0.4888 3.4115 -0.9238 H 0 0 0 0 0 0 -0.5856 5.8374 -0.5354 H 0 0 0 0 0 0 -0.7893 -0.1486 -0.1947 H 0 0 0 0 0 0 0.2793 1.2113 -0.5174 H 0 0 0 0 0 0 -1.4103 1.2396 -1.0794 H 0 0 0 0 0 0 -3.0809 5.0266 5.4197 H 0 0 0 0 0 0 0.3047 4.4442 5.1407 H 0 0 0 0 0 0 1.4661 2.7609 6.5441 H 0 0 0 0 0 0 0.1527 1.0501 7.7931 H 0 0 0 0 0 0 -2.3329 1.0118 7.6074 H 0 0 0 0 0 0 -3.9533 3.1791 5.3297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00534618 > -43.3782 > 8.67541e-05 > 1 > ZINC00534618-972 $$$$ ZINC00534925 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.3483 -1.8358 -0.0633 C 0 0 0 0 0 0 6.2017 -0.3290 -0.1025 C 0 0 0 0 0 0 7.3308 0.4884 -0.2929 C 0 0 0 0 0 0 7.1829 1.8867 -0.3291 C 0 0 0 0 0 0 5.9218 2.4943 -0.1730 C 0 0 0 0 0 0 4.7811 1.6672 0.0308 C 0 0 0 0 0 0 4.9323 0.2601 0.0581 C 0 0 0 0 0 0 3.5174 2.2927 0.1899 C 0 0 0 0 0 0 3.4481 3.6932 0.1213 C 0 0 0 0 0 0 4.6333 4.4207 -0.0817 C 0 0 0 0 0 0 5.8370 3.8402 -0.2250 N 0 0 0 0 0 0 4.6124 5.9322 -0.1552 C 0 0 0 0 0 0 2.3707 1.6107 0.3992 N 0 0 0 0 0 0 1.9988 0.7572 1.3735 C 0 0 0 0 0 0 2.4263 0.9176 2.7077 C 0 0 0 0 0 0 1.9873 0.0163 3.6986 C 0 0 0 0 0 0 1.1224 -1.0441 3.3584 C 0 0 0 0 0 0 0.7027 -1.2110 2.0236 C 0 0 0 0 0 0 1.1490 -0.3129 1.0375 C 0 0 0 0 0 0 0.8056 -0.4700 -0.2692 O 0 0 0 0 0 0 6.4871 -2.1733 0.9641 H 0 0 0 0 0 0 5.4605 -2.3234 -0.4675 H 0 0 0 0 0 0 7.2067 -2.1616 -0.6515 H 0 0 0 0 0 0 8.3109 0.0495 -0.4142 H 0 0 0 0 0 0 8.0442 2.5179 -0.4802 H 0 0 0 0 0 0 4.0720 -0.3745 0.2015 H 0 0 0 0 0 0 2.5108 4.2167 0.2395 H 0 0 0 0 0 0 4.3867 6.2543 -1.1715 H 0 0 0 0 0 0 3.8572 6.3424 0.5150 H 0 0 0 0 0 0 5.5785 6.3507 0.1297 H 0 0 0 0 0 0 1.5625 2.0639 -0.0025 H 0 0 0 0 0 0 3.0849 1.7305 2.9769 H 0 0 0 0 0 0 2.3137 0.1410 4.7208 H 0 0 0 0 0 0 0.7862 -1.7342 4.1187 H 0 0 0 0 0 0 0.0518 -2.0296 1.7540 H 0 0 0 0 0 0 1.3899 0.0951 -0.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00534925 > -38.3292 > 9.73331e-05 > 1 > ZINC00534925-973 $$$$ ZINC00536277 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.1302 0.2248 0.1236 C 0 0 0 0 0 0 0.8363 -0.5500 -0.0555 C 0 0 0 0 0 0 0.8652 -1.9606 -0.0506 C 0 0 0 0 0 0 -0.3255 -2.6952 -0.2125 C 0 0 0 0 0 0 -1.5523 -2.0257 -0.3799 C 0 0 0 0 0 0 -1.5874 -0.6187 -0.3861 C 0 0 0 0 0 0 -0.3979 0.1199 -0.2251 C 0 0 0 0 0 0 -0.4521 1.4581 -0.2346 N 0 0 0 0 0 0 -0.2884 -4.1031 -0.2066 N 0 0 0 0 0 0 0.2425 -4.9468 -1.1933 C 0 0 0 0 0 0 0.0869 -6.2969 -0.8119 C 0 0 0 0 0 0 0.4282 -7.5366 -1.4017 C 0 0 0 0 0 0 0.1424 -8.7087 -0.7828 N 0 0 0 0 0 0 -0.4732 -8.7201 0.4082 N 0 0 0 0 0 0 -0.8213 -7.5598 1.0172 C 0 0 0 0 0 0 -0.5464 -6.3087 0.4170 C 0 0 0 0 0 0 -0.7735 -4.9656 0.7874 C 0 0 0 0 0 0 -1.4270 -4.5355 2.0646 C 0 0 0 0 0 0 -1.5119 -7.7078 2.3559 C 0 0 0 0 0 0 1.1257 -7.6588 -2.7393 C 0 0 0 0 0 0 0.8735 -4.4931 -2.4736 C 0 0 0 0 0 0 2.0654 0.8699 1.0002 H 0 0 0 0 0 0 2.9809 -0.4432 0.2593 H 0 0 0 0 0 0 2.3235 0.8448 -0.7519 H 0 0 0 0 0 0 1.7974 -2.4904 0.0797 H 0 0 0 0 0 0 -2.4626 -2.5929 -0.5052 H 0 0 0 0 0 0 -2.5347 -0.1164 -0.5153 H 0 0 0 0 0 0 0.3882 2.0150 -0.1936 H 0 0 0 0 0 0 -1.3103 1.9524 -0.4302 H 0 0 0 0 0 0 -2.4642 -4.8668 2.1028 H 0 0 0 0 0 0 -0.8991 -4.9373 2.9285 H 0 0 0 0 0 0 -1.4279 -3.4509 2.1699 H 0 0 0 0 0 0 -2.4867 -7.2232 2.3370 H 0 0 0 0 0 0 -1.6672 -8.7593 2.5997 H 0 0 0 0 0 0 -0.9049 -7.2682 3.1457 H 0 0 0 0 0 0 0.4971 -7.2566 -3.5323 H 0 0 0 0 0 0 2.0744 -7.1247 -2.7241 H 0 0 0 0 0 0 1.3346 -8.7027 -2.9756 H 0 0 0 0 0 0 1.9262 -4.7718 -2.5097 H 0 0 0 0 0 0 0.3667 -4.9272 -3.3346 H 0 0 0 0 0 0 0.8199 -3.4106 -2.5865 H 0 0 0 0 0 0 1 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 9 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 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 16 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 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00536277 > 17.9782 > 8.75123e-05 > 1 > ZINC00536277-974 $$$$ ZINC00536291 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4331 1.9949 0.1214 C 0 0 0 0 0 0 -0.2776 2.0242 1.3462 O 0 0 0 0 0 0 0.2590 1.4496 2.4400 C 0 0 0 0 0 0 1.3385 0.8490 2.4132 O 0 0 0 0 0 0 -0.5840 1.6231 3.6695 C 0 0 0 0 0 0 -0.3349 0.9328 4.8178 C 0 0 0 0 0 0 -1.1227 1.0615 5.9370 O 0 0 0 0 0 0 -2.3163 1.7345 5.8628 C 0 0 0 0 0 0 -2.6656 2.4660 4.7841 C 0 0 0 0 0 0 -1.7422 2.6282 3.5833 C 0 0 1 0 0 0 -2.3385 2.3746 2.7051 H 0 0 0 0 0 0 -1.2413 4.0681 3.4577 C 0 0 0 0 0 0 -0.3243 4.5912 4.3967 C 0 0 0 0 0 0 0.1371 5.9161 4.2766 C 0 0 0 0 0 0 -0.3176 6.7276 3.2197 C 0 0 0 0 0 0 -1.2352 6.2133 2.2838 C 0 0 0 0 0 0 -1.6955 4.8879 2.4026 C 0 0 0 0 0 0 -4.0100 3.0971 4.7289 C 0 0 0 0 0 0 -4.4372 3.6986 3.7444 O 0 0 0 0 0 0 -4.9471 2.9320 5.9312 C 0 0 0 0 0 0 -4.1785 2.7115 7.2450 C 0 0 0 0 0 0 -3.1601 1.5695 7.1138 C 0 0 0 0 0 0 0.6864 0.0278 5.0350 N 0 0 0 0 0 0 0.6038 0.9683 -0.2049 H 0 0 0 0 0 0 1.3977 2.4942 0.2215 H 0 0 0 0 0 0 -0.1381 2.5090 -0.6514 H 0 0 0 0 0 0 0.0297 3.9766 5.2122 H 0 0 0 0 0 0 0.8396 6.3102 4.9965 H 0 0 0 0 0 0 0.0344 7.7449 3.1285 H 0 0 0 0 0 0 -1.5907 6.8361 1.4759 H 0 0 0 0 0 0 -2.4070 4.5041 1.6852 H 0 0 0 0 0 0 -5.5825 3.8145 6.0080 H 0 0 0 0 0 0 -5.6030 2.0846 5.7326 H 0 0 0 0 0 0 -3.6597 3.6327 7.5163 H 0 0 0 0 0 0 -4.8750 2.5014 8.0571 H 0 0 0 0 0 0 -3.6726 0.6084 7.0563 H 0 0 0 0 0 0 -2.5128 1.5329 7.9910 H 0 0 0 0 0 0 0.8886 -0.3383 5.9534 H 0 0 0 0 0 0 1.4114 -0.0869 4.3330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 10 1 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 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00536291 > 10_R_5_9_12_11 > 32.106 > 6.37124e-05 > 1 > 10_R_5_9_12_11 > 10_R_5_9_12_11 > ZINC00536291-975 $$$$ ZINC00536292 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.9744 9.2450 2.7980 C 0 0 0 0 0 0 -1.6860 7.8629 2.6697 O 0 0 0 0 0 0 -1.6441 7.3115 1.4366 C 0 0 0 0 0 0 -1.8803 7.9596 0.4146 O 0 0 0 0 0 0 -1.2950 5.8534 1.4258 C 0 0 0 0 0 0 -1.4087 5.0182 2.4993 C 0 0 0 0 0 0 -1.1202 3.6765 2.4112 O 0 0 0 0 0 0 -0.9235 3.0935 1.1844 C 0 0 0 0 0 0 -0.7772 3.8204 0.0576 C 0 0 0 0 0 0 -0.7838 5.3428 0.0743 C 0 0 2 0 0 0 -1.4952 5.6607 -0.6904 H 0 0 0 0 0 0 0.5971 5.9103 -0.2549 C 0 0 0 0 0 0 1.6912 5.6756 0.6077 C 0 0 0 0 0 0 2.9616 6.2008 0.3024 C 0 0 0 0 0 0 3.1462 6.9630 -0.8671 C 0 0 0 0 0 0 2.0594 7.1991 -1.7307 C 0 0 0 0 0 0 0.7888 6.6745 -1.4254 C 0 0 0 0 0 0 -0.6467 3.1308 -1.2518 C 0 0 0 0 0 0 -0.5811 3.7227 -2.3280 O 0 0 0 0 0 0 -0.6594 1.5979 -1.2746 C 0 0 0 0 0 0 -0.1410 0.9917 0.0406 C 0 0 0 0 0 0 -0.8747 1.5778 1.2561 C 0 0 0 0 0 0 -1.8331 5.3367 3.7754 N 0 0 0 0 0 0 -1.2321 9.8463 2.2712 H 0 0 0 0 0 0 -2.9600 9.4756 2.3916 H 0 0 0 0 0 0 -1.9625 9.5329 3.8490 H 0 0 0 0 0 0 1.5584 5.0920 1.5074 H 0 0 0 0 0 0 3.7949 6.0186 0.9651 H 0 0 0 0 0 0 4.1205 7.3654 -1.1031 H 0 0 0 0 0 0 2.1984 7.7814 -2.6298 H 0 0 0 0 0 0 -0.0393 6.8577 -2.0955 H 0 0 0 0 0 0 -0.0566 1.2518 -2.1146 H 0 0 0 0 0 0 -1.6824 1.2722 -1.4620 H 0 0 0 0 0 0 -0.2507 -0.0929 0.0233 H 0 0 0 0 0 0 0.9285 1.1906 0.1299 H 0 0 0 0 0 0 -1.8988 1.2049 1.2968 H 0 0 0 0 0 0 -0.3867 1.2692 2.1816 H 0 0 0 0 0 0 -1.9255 6.3089 4.0439 H 0 0 0 0 0 0 -1.7407 4.6748 4.5322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 10 1 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 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00536292 > 10_S_5_9_12_11 > 32.6219 > 5.73909e-05 > 1 > 10_S_5_9_12_11 > 10_S_5_9_12_11 > ZINC00536292-976 $$$$ ZINC00536542 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8180 2.0164 0.0478 C 0 0 0 0 0 0 -2.4792 1.3076 0.0299 C 0 0 0 0 0 0 -2.4309 -0.1043 0.0256 C 0 0 0 0 0 0 -1.1910 -0.7736 0.0117 C 0 0 0 0 0 0 -0.0094 -0.0125 0.0038 C 0 0 0 0 0 0 -0.0296 1.4123 0.0099 C 0 0 0 0 0 0 -1.2826 2.0593 0.0239 C 0 0 0 0 0 0 1.2524 1.9323 0.0011 N 0 0 0 0 0 0 2.0121 0.8383 -0.0105 C 0 0 0 0 0 0 1.3378 -0.3213 -0.0095 N 0 0 0 0 0 0 1.7824 -1.2230 -0.0173 H 0 0 0 0 0 0 3.7672 0.8262 -0.0260 S 0 0 0 0 0 0 4.0736 2.6223 -0.0217 C 0 0 0 0 0 0 5.5595 3.0111 -0.0334 C 0 0 0 0 0 0 6.3995 2.1068 -0.0445 O 0 0 0 0 0 0 5.9540 4.3099 -0.0318 N 0 0 0 0 0 0 7.3733 4.6691 -0.0431 C 0 0 0 0 0 0 7.3765 6.1941 -0.0372 C 0 0 0 0 0 0 5.9642 6.4903 -0.0234 N 0 0 0 0 0 0 5.1788 5.4149 -0.0206 C 0 0 0 0 0 0 3.9546 5.4931 -0.0094 O 0 0 0 0 0 0 -4.1608 2.1481 1.0744 H 0 0 0 0 0 0 -3.7481 2.9992 -0.4194 H 0 0 0 0 0 0 -4.5700 1.4419 -0.4940 H 0 0 0 0 0 0 -3.3485 -0.6778 0.0337 H 0 0 0 0 0 0 -1.1565 -1.8523 0.0080 H 0 0 0 0 0 0 -1.3034 3.1381 0.0305 H 0 0 0 0 0 0 3.5855 3.0526 -0.8965 H 0 0 0 0 0 0 3.6013 3.0456 0.8652 H 0 0 0 0 0 0 7.8806 4.2651 0.8351 H 0 0 0 0 0 0 7.8648 4.2720 -0.9334 H 0 0 0 0 0 0 7.8677 6.5999 0.8487 H 0 0 0 0 0 0 7.8519 6.6069 -0.9284 H 0 0 0 0 0 0 5.5914 7.4275 -0.0164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC00536542 > -15.2593 > 0.000132105 > 1 > ZINC00536542-977 $$$$ ZINC00537955 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.5902 6.9358 -1.2986 C 0 0 0 0 0 0 1.3778 5.6094 -0.6352 C 0 0 0 0 0 0 2.2172 4.8528 0.1599 C 0 0 0 0 0 0 1.4707 3.6583 0.5164 C 0 0 0 0 0 0 1.7120 2.4883 1.2875 C 0 0 0 0 0 0 0.7346 1.4833 1.4359 C 0 0 0 0 0 0 -0.5211 1.6129 0.8173 C 0 0 0 0 0 0 -0.7980 2.7547 0.0468 C 0 0 0 0 0 0 0.1832 3.7511 -0.0950 C 0 0 0 0 0 0 0.1736 4.9437 -0.7785 N 0 0 0 0 0 0 -0.6000 5.3018 -1.3181 H 0 0 0 0 0 0 3.5796 5.2681 0.5145 C 0 0 0 0 0 0 4.1125 6.3174 0.1480 O 0 0 0 0 0 0 4.3612 4.3017 1.4040 C 0 0 0 0 0 0 6.0457 4.8630 1.8152 S 0 0 0 0 0 0 6.5181 3.4927 2.8006 C 0 0 0 0 0 0 7.7283 3.4269 3.3631 N 0 0 0 0 0 0 8.4674 4.1062 3.2969 H 0 0 0 0 0 0 7.7003 2.2579 4.0169 C 0 0 0 0 0 0 6.5402 1.6136 3.8805 N 0 0 0 0 0 0 5.7606 2.4275 3.0787 N 0 0 0 0 0 0 8.8608 1.7569 4.8058 C 0 0 0 0 0 0 1.8095 7.7078 -0.5600 H 0 0 0 0 0 0 2.4308 6.8921 -1.9921 H 0 0 0 0 0 0 0.7121 7.2538 -1.8606 H 0 0 0 0 0 0 2.6561 2.3338 1.7852 H 0 0 0 0 0 0 0.9524 0.6060 2.0301 H 0 0 0 0 0 0 -1.2671 0.8390 0.9345 H 0 0 0 0 0 0 -1.7594 2.8621 -0.4315 H 0 0 0 0 0 0 3.8083 4.1581 2.3320 H 0 0 0 0 0 0 4.4313 3.3402 0.8960 H 0 0 0 0 0 0 9.1037 2.4566 5.6053 H 0 0 0 0 0 0 8.6220 0.7909 5.2523 H 0 0 0 0 0 0 9.7305 1.6338 4.1606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00537955 > -11.3571 > 6.97952e-05 > 1 > ZINC00537955-978 $$$$ ZINC00538311 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.6519 0.4760 -1.3708 C 0 0 0 0 0 0 7.3836 1.2913 -0.0944 C 0 0 0 0 0 0 8.5194 2.2984 0.1434 C 0 0 0 0 0 0 6.0175 2.0052 -0.1286 C 0 0 0 0 0 0 4.8183 1.0437 -0.1058 C 0 0 0 0 0 0 3.5526 1.7592 -0.0750 N 0 0 0 0 0 0 2.3330 1.1957 -0.0397 C 0 0 0 0 0 0 1.1791 1.9812 -0.0212 C 0 0 0 0 0 0 -0.0648 1.3028 0.0157 C 0 0 0 0 0 0 -1.0772 2.3271 0.0281 C 0 0 0 0 0 0 -2.4888 2.3291 0.0612 C 0 0 0 0 0 0 -3.2299 3.5274 0.0654 C 0 0 0 0 0 0 -2.5365 4.7626 0.0355 C 0 0 0 0 0 0 -1.1297 4.7886 0.0022 C 0 0 0 0 0 0 -0.4046 3.5830 -0.0016 C 0 0 0 0 0 0 0.9674 3.3568 -0.0312 N 0 0 0 0 0 0 1.6828 4.0668 -0.0551 H 0 0 0 0 0 0 -4.6022 3.4100 0.0988 O 0 0 0 0 0 0 -5.3783 4.5989 0.1040 C 0 0 0 0 0 0 -0.1569 -0.0275 0.0327 N 0 0 0 0 0 0 1.0189 -0.6546 0.0123 C 0 0 0 0 0 0 2.2424 -0.1356 -0.0225 N 0 0 0 0 0 0 8.6309 -0.0030 -1.3319 H 0 0 0 0 0 0 6.9165 -0.3170 -1.5063 H 0 0 0 0 0 0 7.6286 1.1072 -2.2598 H 0 0 0 0 0 0 7.3817 0.6001 0.7503 H 0 0 0 0 0 0 8.3745 2.8464 1.0751 H 0 0 0 0 0 0 9.4848 1.7955 0.2107 H 0 0 0 0 0 0 8.5815 3.0277 -0.6651 H 0 0 0 0 0 0 5.9636 2.6470 -1.0093 H 0 0 0 0 0 0 5.9471 2.6653 0.7373 H 0 0 0 0 0 0 4.8737 0.3899 0.7663 H 0 0 0 0 0 0 4.8248 0.3965 -0.9836 H 0 0 0 0 0 0 3.5904 2.7619 -0.0962 H 0 0 0 0 0 0 -3.0038 1.3801 0.0838 H 0 0 0 0 0 0 -3.0615 5.7051 0.0374 H 0 0 0 0 0 0 -0.6127 5.7365 -0.0204 H 0 0 0 0 0 0 -5.2086 5.1896 -0.7971 H 0 0 0 0 0 0 -6.4360 4.3373 0.1318 H 0 0 0 0 0 0 -5.1668 5.2091 0.9830 H 0 0 0 0 0 0 0.9713 -1.7331 0.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 22 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 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 M END > ZINC00538311 > -89.705 > 0.000122784 > 1 > ZINC00538311-979 $$$$ ZINC00538840 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.1035 1.1503 0.3262 C 0 0 0 0 0 0 0.0327 -0.2498 0.3770 C 0 0 0 0 0 0 1.2952 -0.8368 0.1646 C 0 0 0 0 0 0 2.4430 -0.0315 -0.1025 C 0 0 0 0 0 0 2.2788 1.3706 -0.1482 C 0 0 0 0 0 0 1.0183 1.9581 0.0640 C 0 0 0 0 0 0 0.8826 3.3038 0.0160 F 0 0 0 0 0 0 3.5590 -0.9251 -0.2702 C 0 0 0 0 0 0 3.0431 -2.2326 -0.0965 C 0 0 0 0 0 0 1.6775 -2.1742 0.1638 N 0 0 0 0 0 0 1.0735 -2.9675 0.3199 H 0 0 0 0 0 0 3.9424 -3.2934 -0.2112 C 0 0 0 0 0 0 5.2294 -3.0607 -0.4777 N 0 0 0 0 0 0 5.5923 -1.7894 -0.6201 C 0 0 0 0 0 0 4.8444 -0.6889 -0.5341 N 0 0 0 0 0 0 3.5346 -4.5605 -0.0625 N 0 0 0 0 0 0 4.3818 -5.7313 0.0450 C 0 0 0 0 0 0 3.5121 -6.9895 -0.0037 C 0 0 1 0 0 0 3.0489 -7.0946 -0.9872 H 0 0 0 0 0 0 4.2400 -8.2800 0.3707 C 0 0 0 0 0 0 3.1778 -9.1117 1.0805 C 0 0 0 0 0 0 1.9524 -8.1981 1.1341 C 0 0 0 0 0 0 2.4847 -6.8926 0.9728 O 0 0 0 0 0 0 -1.0668 1.6108 0.4877 H 0 0 0 0 0 0 -0.8312 -0.8658 0.5785 H 0 0 0 0 0 0 3.1380 1.9925 -0.3494 H 0 0 0 0 0 0 6.6378 -1.6255 -0.8342 H 0 0 0 0 0 0 2.5968 -4.7210 0.2684 H 0 0 0 0 0 0 5.1170 -5.7402 -0.7613 H 0 0 0 0 0 0 4.9322 -5.6759 0.9850 H 0 0 0 0 0 0 4.6540 -8.7808 -0.5050 H 0 0 0 0 0 0 5.0626 -8.0750 1.0571 H 0 0 0 0 0 0 2.9584 -10.0433 0.5580 H 0 0 0 0 0 0 3.5112 -9.3635 2.0879 H 0 0 0 0 0 0 1.2726 -8.4150 0.3084 H 0 0 0 0 0 0 1.3962 -8.2930 2.0671 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 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 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 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00538840 > 18_R_23_17_20_19 > -98.0375 > 0.000118949 > 1 > 18_R_23_17_20_19 > 18_R_23_17_20_19 > ZINC00538840-980 $$$$ ZINC00538861 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.6400 0.4887 -1.3804 C 0 0 0 0 0 0 7.3734 1.3005 -0.1014 C 0 0 0 0 0 0 8.5076 2.3095 0.1356 C 0 0 0 0 0 0 6.0056 2.0115 -0.1303 C 0 0 0 0 0 0 4.8086 1.0473 -0.1064 C 0 0 0 0 0 0 3.5414 1.7600 -0.0707 N 0 0 0 0 0 0 2.3234 1.1934 -0.0332 C 0 0 0 0 0 0 1.1670 1.9755 -0.0099 C 0 0 0 0 0 0 -0.0741 1.2927 0.0290 C 0 0 0 0 0 0 -1.0899 2.3122 0.0463 C 0 0 0 0 0 0 -2.5018 2.3055 0.0833 C 0 0 0 0 0 0 -3.2305 3.5088 0.0915 C 0 0 0 0 0 0 -2.5567 4.7437 0.0627 C 0 0 0 0 0 0 -1.1500 4.7783 0.0255 C 0 0 0 0 0 0 -0.4216 3.5728 0.0173 C 0 0 0 0 0 0 0.9510 3.3506 -0.0165 N 0 0 0 0 0 0 1.6652 4.0623 -0.0410 H 0 0 0 0 0 0 -4.5830 3.4804 0.1272 F 0 0 0 0 0 0 -0.1635 -0.0371 0.0436 N 0 0 0 0 0 0 1.0142 -0.6613 0.0186 C 0 0 0 0 0 0 2.2358 -0.1382 -0.0184 N 0 0 0 0 0 0 7.6129 1.1218 -2.2679 H 0 0 0 0 0 0 8.6201 0.0118 -1.3452 H 0 0 0 0 0 0 6.9060 -0.3057 -1.5157 H 0 0 0 0 0 0 7.3754 0.6074 0.7417 H 0 0 0 0 0 0 8.3641 2.8551 1.0689 H 0 0 0 0 0 0 9.4743 1.8085 0.1991 H 0 0 0 0 0 0 8.5659 3.0407 -0.6715 H 0 0 0 0 0 0 5.9480 2.6552 -1.0094 H 0 0 0 0 0 0 5.9363 2.6695 0.7372 H 0 0 0 0 0 0 4.8679 0.3918 0.7641 H 0 0 0 0 0 0 4.8143 0.4020 -0.9856 H 0 0 0 0 0 0 3.5782 2.7628 -0.0899 H 0 0 0 0 0 0 -3.0210 1.3592 0.1055 H 0 0 0 0 0 0 -3.1250 5.6619 0.0692 H 0 0 0 0 0 0 -0.6378 5.7289 0.0035 H 0 0 0 0 0 0 0.9697 -1.7400 0.0298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 21 2 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC00538861 > -96.3415 > 9.3867e-05 > 1 > ZINC00538861-981 $$$$ ZINC00539308 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.5381 -3.4021 -0.8239 C 0 0 0 0 0 0 8.3730 -2.4376 -1.0522 C 0 0 0 0 0 0 7.3097 -2.8088 -0.1871 O 0 0 0 0 0 0 6.1548 -2.0581 -0.2120 C 0 0 0 0 0 0 5.1319 -2.4320 0.6793 C 0 0 0 0 0 0 3.9173 -1.7211 0.7235 C 0 0 0 0 0 0 3.6938 -0.6146 -0.1244 C 0 0 0 0 0 0 4.7203 -0.2433 -1.0203 C 0 0 0 0 0 0 5.9372 -0.9510 -1.0670 C 0 0 0 0 0 0 2.4154 0.1213 -0.0772 C 0 0 0 0 0 0 1.1842 -0.5819 -0.0680 C 0 0 0 0 0 0 -0.0557 0.0988 -0.0225 C 0 0 0 0 0 0 -0.0923 1.5067 0.0177 C 0 0 0 0 0 0 1.1318 2.1920 0.0093 C 0 0 0 0 0 0 2.3579 1.5342 -0.0368 C 0 0 0 0 0 0 3.4436 2.3763 -0.0270 O 0 0 0 0 0 0 3.1268 3.7005 0.0198 C 0 0 0 0 0 0 3.9261 4.6324 0.0300 O 0 0 0 0 0 0 1.3328 3.9072 0.0585 S 0 0 0 0 0 0 -1.2273 -0.5992 -0.0183 O 0 0 0 0 0 0 10.3816 -3.1558 -1.4687 H 0 0 0 0 0 0 9.8817 -3.3597 0.2098 H 0 0 0 0 0 0 9.2410 -4.4292 -1.0363 H 0 0 0 0 0 0 8.0525 -2.4899 -2.0939 H 0 0 0 0 0 0 8.6959 -1.4164 -0.8431 H 0 0 0 0 0 0 5.2856 -3.2732 1.3392 H 0 0 0 0 0 0 3.1568 -2.0285 1.4261 H 0 0 0 0 0 0 4.5786 0.5957 -1.6861 H 0 0 0 0 0 0 6.6877 -0.6225 -1.7692 H 0 0 0 0 0 0 1.2012 -1.6614 -0.1053 H 0 0 0 0 0 0 -1.0304 2.0413 0.0541 H 0 0 0 0 0 0 -1.1296 -1.5386 -0.0609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 M END > ZINC00539308 > 13.0175 > 7.39883e-05 > 1 > ZINC00539308-982 $$$$ ZINC00539994 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1842 4.9959 -0.3302 C 0 0 0 0 0 0 -3.8834 5.7743 -0.2454 C 0 0 0 0 0 0 -3.8319 7.1343 -0.2119 C 0 0 0 0 0 0 -2.5169 7.7906 -0.1410 C 0 0 0 0 0 0 -2.3338 9.0065 -0.1123 O 0 0 0 0 0 0 -1.4569 6.9603 -0.1054 N 0 0 0 0 0 0 -0.5648 7.4210 -0.0739 H 0 0 0 0 0 0 -1.5589 5.5703 -0.1301 C 0 0 0 0 0 0 -2.7179 5.0010 -0.1999 N 0 0 0 0 0 0 -0.3329 4.9201 -0.0748 N 0 0 0 0 0 0 0.0112 3.6160 -0.0658 C 0 0 0 0 0 0 1.1043 3.2015 0.7259 C 0 0 0 0 0 0 1.5012 1.8501 0.7409 C 0 0 0 0 0 0 0.8114 0.9027 -0.0390 C 0 0 0 0 0 0 -0.2760 1.3090 -0.8349 C 0 0 0 0 0 0 -0.6733 2.6599 -0.8506 C 0 0 0 0 0 0 -5.0732 8.0192 -0.2803 C 0 0 0 0 0 0 -5.6054 8.3913 1.1162 C 0 0 0 0 0 0 -6.8280 9.3298 1.0921 C 0 0 0 0 0 0 -8.0744 8.6542 0.4960 C 0 0 0 0 0 0 -7.1310 9.8590 2.5017 C 0 0 0 0 0 0 -5.0139 3.9287 -0.1830 H 0 0 0 0 0 0 -5.8859 5.3294 0.4343 H 0 0 0 0 0 0 -5.6448 5.1313 -1.3087 H 0 0 0 0 0 0 0.4775 5.4738 0.1422 H 0 0 0 0 0 0 1.6456 3.9082 1.3380 H 0 0 0 0 0 0 2.3345 1.5383 1.3538 H 0 0 0 0 0 0 1.1143 -0.1346 -0.0261 H 0 0 0 0 0 0 -0.8091 0.5854 -1.4343 H 0 0 0 0 0 0 -1.5097 2.9540 -1.4691 H 0 0 0 0 0 0 -4.8399 8.9241 -0.8436 H 0 0 0 0 0 0 -5.8426 7.5109 -0.8584 H 0 0 0 0 0 0 -5.8456 7.4863 1.6758 H 0 0 0 0 0 0 -4.7995 8.8785 1.6679 H 0 0 0 0 0 0 -6.5813 10.1916 0.4696 H 0 0 0 0 0 0 -8.3398 7.7516 1.0474 H 0 0 0 0 0 0 -8.9345 9.3238 0.5243 H 0 0 0 0 0 0 -7.9244 8.3759 -0.5468 H 0 0 0 0 0 0 -6.2731 10.3889 2.9172 H 0 0 0 0 0 0 -7.9687 10.5570 2.4901 H 0 0 0 0 0 0 -7.3835 9.0480 3.1857 H 0 0 0 0 0 0 1 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 17 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 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 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00539994 > -11.4914 > 0.000118396 > 1 > ZINC00539994-983 $$$$ ZINC00539994 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1204 4.9466 -0.4426 C 0 0 0 0 0 0 -3.8293 5.7337 -0.3351 C 0 0 0 0 0 0 -3.7977 7.1433 -0.2692 C 0 0 0 0 0 0 -2.5161 7.7123 -0.1599 C 0 0 0 0 0 0 -2.3768 9.0616 -0.0652 O 0 0 0 0 0 0 -1.4053 6.9656 -0.1278 N 0 0 0 0 0 0 -3.2210 9.4701 0.0094 H 0 0 0 0 0 0 -1.5599 5.6573 -0.2061 C 0 0 0 0 0 0 -2.7063 5.0015 -0.3041 N 0 0 0 0 0 0 -0.3862 4.9466 -0.1604 N 0 0 0 0 0 0 -0.0597 3.6409 -0.0876 C 0 0 0 0 0 0 1.0660 3.2646 0.6766 C 0 0 0 0 0 0 1.4536 1.9129 0.7607 C 0 0 0 0 0 0 0.7219 0.9250 0.0747 C 0 0 0 0 0 0 -0.3963 1.2925 -0.6973 C 0 0 0 0 0 0 -0.7832 2.6443 -0.7808 C 0 0 0 0 0 0 -5.0617 7.9942 -0.3227 C 0 0 0 0 0 0 -5.5937 8.3413 1.0795 C 0 0 0 0 0 0 -6.8068 9.2928 1.0713 C 0 0 0 0 0 0 -8.0574 8.6443 0.4540 C 0 0 0 0 0 0 -7.1126 9.7919 2.4917 C 0 0 0 0 0 0 -4.9396 3.8783 -0.3180 H 0 0 0 0 0 0 -5.8258 5.2580 0.3271 H 0 0 0 0 0 0 -5.5758 5.1000 -1.4204 H 0 0 0 0 0 0 0.3769 5.5769 0.0160 H 0 0 0 0 0 0 1.6389 4.0082 1.2113 H 0 0 0 0 0 0 2.3131 1.6349 1.3527 H 0 0 0 0 0 0 1.0184 -0.1122 0.1389 H 0 0 0 0 0 0 -0.9597 0.5397 -1.2285 H 0 0 0 0 0 0 -1.6396 2.9099 -1.3832 H 0 0 0 0 0 0 -4.8591 8.9059 -0.8859 H 0 0 0 0 0 0 -5.8238 7.4726 -0.9001 H 0 0 0 0 0 0 -5.8470 7.4268 1.6180 H 0 0 0 0 0 0 -4.7899 8.8069 1.6519 H 0 0 0 0 0 0 -6.5513 10.1675 0.4709 H 0 0 0 0 0 0 -8.3386 7.7349 0.9863 H 0 0 0 0 0 0 -8.9096 9.3238 0.4912 H 0 0 0 0 0 0 -7.9059 8.3849 -0.5935 H 0 0 0 0 0 0 -6.2535 10.3044 2.9262 H 0 0 0 0 0 0 -7.9444 10.4972 2.4925 H 0 0 0 0 0 0 -7.3769 8.9678 3.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 17 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 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 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00539994 > -118.344 > 0.00013736 > 1 > ZINC00539994-984 $$$$ ZINC00539994 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1204 4.9466 -0.4426 C 0 0 0 0 0 0 -3.8293 5.7337 -0.3351 C 0 0 0 0 0 0 -3.7977 7.1433 -0.2692 C 0 0 0 0 0 0 -2.5161 7.7123 -0.1599 C 0 0 0 0 0 0 -2.3768 9.0616 -0.0652 O 0 0 0 0 0 0 -1.4053 6.9656 -0.1278 N 0 0 0 0 0 0 -3.2210 9.4701 0.0094 H 0 0 0 0 0 0 -1.5599 5.6573 -0.2061 C 0 0 0 0 0 0 -2.7063 5.0015 -0.3041 N 0 0 0 0 0 0 -0.3862 4.9466 -0.1604 N 0 0 0 0 0 0 -0.0597 3.6409 -0.0876 C 0 0 0 0 0 0 1.0660 3.2646 0.6766 C 0 0 0 0 0 0 1.4536 1.9129 0.7607 C 0 0 0 0 0 0 0.7219 0.9250 0.0747 C 0 0 0 0 0 0 -0.3963 1.2925 -0.6973 C 0 0 0 0 0 0 -0.7832 2.6443 -0.7808 C 0 0 0 0 0 0 -5.0617 7.9942 -0.3227 C 0 0 0 0 0 0 -5.5937 8.3413 1.0795 C 0 0 0 0 0 0 -6.8068 9.2928 1.0713 C 0 0 0 0 0 0 -8.0574 8.6443 0.4540 C 0 0 0 0 0 0 -7.1126 9.7919 2.4917 C 0 0 0 0 0 0 -4.9396 3.8783 -0.3180 H 0 0 0 0 0 0 -5.8258 5.2580 0.3271 H 0 0 0 0 0 0 -5.5758 5.1000 -1.4204 H 0 0 0 0 0 0 0.3769 5.5769 0.0160 H 0 0 0 0 0 0 1.6389 4.0082 1.2113 H 0 0 0 0 0 0 2.3131 1.6349 1.3527 H 0 0 0 0 0 0 1.0184 -0.1122 0.1389 H 0 0 0 0 0 0 -0.9597 0.5397 -1.2285 H 0 0 0 0 0 0 -1.6396 2.9099 -1.3832 H 0 0 0 0 0 0 -4.8591 8.9059 -0.8859 H 0 0 0 0 0 0 -5.8238 7.4726 -0.9001 H 0 0 0 0 0 0 -5.8470 7.4268 1.6180 H 0 0 0 0 0 0 -4.7899 8.8069 1.6519 H 0 0 0 0 0 0 -6.5513 10.1675 0.4709 H 0 0 0 0 0 0 -8.3386 7.7349 0.9863 H 0 0 0 0 0 0 -8.9096 9.3238 0.4912 H 0 0 0 0 0 0 -7.9059 8.3849 -0.5935 H 0 0 0 0 0 0 -6.2535 10.3044 2.9262 H 0 0 0 0 0 0 -7.9444 10.4972 2.4925 H 0 0 0 0 0 0 -7.3769 8.9678 3.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 17 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 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 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00539994 > -118.344 > 0.00013736 > 1 > ZINC00539994-985 $$$$ ZINC00541301 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.7247 -0.5256 -1.2982 C 0 0 0 0 0 0 0.0775 -0.0053 -0.0069 C 0 0 0 0 0 0 -0.0541 1.5272 0.0277 C 0 0 1 0 0 0 -0.6156 1.8412 -0.8547 H 0 0 0 0 0 0 -0.8278 1.9889 1.2712 C 0 0 0 0 0 0 1.2595 2.1532 -0.0254 N 0 0 0 0 0 0 1.5647 3.3758 -0.4975 C 0 0 0 0 0 0 2.8868 3.8251 -0.5088 C 0 0 0 0 0 0 3.1261 5.1228 -1.0262 C 0 0 0 0 0 0 4.5470 5.3362 -0.9256 C 0 0 0 0 0 0 5.4189 6.3959 -1.2584 C 0 0 0 0 0 0 6.8076 6.3129 -1.0353 C 0 0 0 0 0 0 7.3404 5.1324 -0.4609 C 0 0 0 0 0 0 6.4932 4.0615 -0.1198 C 0 0 0 0 0 0 5.1088 4.1603 -0.3496 C 0 0 0 0 0 0 4.0869 3.2504 -0.1002 N 0 0 0 0 0 0 4.1971 2.3367 0.3117 H 0 0 0 0 0 0 7.5623 7.4067 -1.3985 O 0 0 0 0 0 0 8.9652 7.3553 -1.1861 C 0 0 0 0 0 0 2.1486 5.9031 -1.4883 N 0 0 0 0 0 0 0.9361 5.3548 -1.4181 C 0 0 0 0 0 0 0.5860 4.1573 -0.9596 N 0 0 0 0 0 0 0.1642 -0.1986 -2.1746 H 0 0 0 0 0 0 1.7493 -0.1713 -1.4089 H 0 0 0 0 0 0 0.7493 -1.6154 -1.3084 H 0 0 0 0 0 0 0.6408 -0.3587 0.8579 H 0 0 0 0 0 0 -0.9156 -0.4489 0.0814 H 0 0 0 0 0 0 -1.8236 1.5457 1.3000 H 0 0 0 0 0 0 -0.3137 1.7134 2.1922 H 0 0 0 0 0 0 -0.9579 3.0720 1.2726 H 0 0 0 0 0 0 2.0343 1.5796 0.2529 H 0 0 0 0 0 0 4.9984 7.2896 -1.6951 H 0 0 0 0 0 0 8.3970 5.0237 -0.2715 H 0 0 0 0 0 0 6.9114 3.1671 0.3176 H 0 0 0 0 0 0 9.2042 7.2375 -0.1283 H 0 0 0 0 0 0 9.4250 6.5457 -1.7543 H 0 0 0 0 0 0 9.4139 8.2898 -1.5227 H 0 0 0 0 0 0 0.1265 5.9670 -1.7859 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 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 22 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 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 18 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 17 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC00541301 > 3_R_6_2_5_4 > -94.2634 > 4.09775e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00541301-986 $$$$ ZINC00542835 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.0689 2.9411 1.2405 C 0 0 0 0 0 0 6.0480 2.0608 -0.0206 C 0 0 0 0 0 0 7.3677 1.2919 -0.1631 C 0 0 0 0 0 0 4.8574 1.0871 -0.0196 C 0 0 0 0 0 0 3.5847 1.7878 -0.0315 N 0 0 0 0 0 0 2.3702 1.2146 -0.0350 C 0 0 0 0 0 0 1.2101 1.9907 -0.0153 C 0 0 0 0 0 0 -0.0289 1.3026 -0.0190 C 0 0 0 0 0 0 -1.0492 2.3189 0.0046 C 0 0 0 0 0 0 -2.4612 2.3098 0.0139 C 0 0 0 0 0 0 -3.2114 3.5022 0.0381 C 0 0 0 0 0 0 -2.5271 4.7427 0.0534 C 0 0 0 0 0 0 -1.1202 4.7798 0.0446 C 0 0 0 0 0 0 -0.3859 3.5800 0.0205 C 0 0 0 0 0 0 0.9881 3.3645 0.0076 N 0 0 0 0 0 0 1.6986 4.0799 0.0112 H 0 0 0 0 0 0 -4.5831 3.3740 0.0452 O 0 0 0 0 0 0 -5.3683 4.5566 0.0692 C 0 0 0 0 0 0 -0.1109 -0.0283 -0.0406 N 0 0 0 0 0 0 1.0700 -0.6459 -0.0591 C 0 0 0 0 0 0 2.2898 -0.1172 -0.0576 N 0 0 0 0 0 0 5.1731 3.5559 1.3223 H 0 0 0 0 0 0 6.1347 2.3332 2.1436 H 0 0 0 0 0 0 6.9247 3.6168 1.2337 H 0 0 0 0 0 0 5.9591 2.7124 -0.8916 H 0 0 0 0 0 0 7.3786 0.6957 -1.0763 H 0 0 0 0 0 0 8.2194 1.9714 -0.2067 H 0 0 0 0 0 0 7.5253 0.6137 0.6764 H 0 0 0 0 0 0 4.8964 0.4320 0.8526 H 0 0 0 0 0 0 4.8992 0.4385 -0.8965 H 0 0 0 0 0 0 3.6206 2.7896 0.0107 H 0 0 0 0 0 0 -2.9692 1.3568 0.0018 H 0 0 0 0 0 0 -3.0593 5.6810 0.0720 H 0 0 0 0 0 0 -0.6101 5.7316 0.0563 H 0 0 0 0 0 0 -5.1763 5.1444 0.9678 H 0 0 0 0 0 0 -5.1880 5.1727 -0.8127 H 0 0 0 0 0 0 -6.4243 4.2868 0.0719 H 0 0 0 0 0 0 1.0306 -1.7247 -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 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 21 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 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 17 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 M END > ZINC00542835 > -99.2573 > 9.24966e-05 > 1 > ZINC00542835-987 $$$$ ZINC00542920 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.3611 1.3128 0.0540 C 0 0 0 0 0 0 6.0353 2.0757 -0.0629 C 0 0 0 0 0 0 6.0328 2.9655 -1.3175 C 0 0 0 0 0 0 4.8500 1.0956 -0.0536 C 0 0 0 0 0 0 3.5739 1.7894 -0.0176 N 0 0 0 0 0 0 2.3630 1.2093 -0.0000 C 0 0 0 0 0 0 1.1978 1.9785 0.0039 C 0 0 0 0 0 0 -0.0361 1.2821 0.0212 C 0 0 0 0 0 0 -1.0633 2.2905 0.0210 C 0 0 0 0 0 0 -2.4754 2.2685 0.0332 C 0 0 0 0 0 0 -3.2178 3.4640 0.0293 C 0 0 0 0 0 0 -2.5564 4.7064 0.0132 C 0 0 0 0 0 0 -1.1499 4.7557 0.0009 C 0 0 0 0 0 0 -0.4085 3.5583 0.0046 C 0 0 0 0 0 0 0.9669 3.3511 -0.0051 N 0 0 0 0 0 0 1.6738 4.0703 -0.0141 H 0 0 0 0 0 0 -4.9413 3.4087 0.0444 Cl 0 0 0 0 0 0 -0.1110 -0.0487 0.0339 N 0 0 0 0 0 0 1.0738 -0.6597 0.0296 C 0 0 0 0 0 0 2.2900 -0.1232 0.0136 N 0 0 0 0 0 0 7.5097 0.6418 -0.7929 H 0 0 0 0 0 0 8.2097 1.9966 0.0900 H 0 0 0 0 0 0 7.3888 0.7099 0.9624 H 0 0 0 0 0 0 5.9561 2.7203 0.8143 H 0 0 0 0 0 0 6.8852 3.6456 -1.3183 H 0 0 0 0 0 0 6.0884 2.3647 -2.2261 H 0 0 0 0 0 0 5.1328 3.5763 -1.3813 H 0 0 0 0 0 0 4.9085 0.4407 0.8178 H 0 0 0 0 0 0 4.8797 0.4472 -0.9311 H 0 0 0 0 0 0 3.6052 2.7917 -0.0523 H 0 0 0 0 0 0 -2.9820 1.3148 0.0457 H 0 0 0 0 0 0 -3.1319 5.6205 0.0104 H 0 0 0 0 0 0 -0.6473 5.7116 -0.0114 H 0 0 0 0 0 0 1.0411 -1.7389 0.0401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC00542920 > -104.598 > 6.45346e-05 > 1 > ZINC00542920-988 $$$$ ZINC00543192 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 7.3614 1.3120 0.0539 C 0 0 0 0 0 0 6.0358 2.0752 -0.0629 C 0 0 0 0 0 0 6.0334 2.9651 -1.3174 C 0 0 0 0 0 0 4.8502 1.0953 -0.0537 C 0 0 0 0 0 0 3.5743 1.7894 -0.0175 N 0 0 0 0 0 0 2.3632 1.2095 -0.0000 C 0 0 0 0 0 0 1.1982 1.9789 0.0041 C 0 0 0 0 0 0 -0.0359 1.2828 0.0214 C 0 0 0 0 0 0 -1.0628 2.2913 0.0214 C 0 0 0 0 0 0 -2.4749 2.2695 0.0337 C 0 0 0 0 0 0 -3.2165 3.4648 0.0301 C 0 0 0 0 0 0 -2.5556 4.7069 0.0141 C 0 0 0 0 0 0 -1.1489 4.7566 0.0017 C 0 0 0 0 0 0 -0.4076 3.5590 0.0052 C 0 0 0 0 0 0 0.9677 3.3516 -0.0047 N 0 0 0 0 0 0 1.6748 4.0707 -0.0136 H 0 0 0 0 0 0 -4.5690 3.4219 0.0420 F 0 0 0 0 0 0 -0.1110 -0.0479 0.0339 N 0 0 0 0 0 0 1.0737 -0.6593 0.0295 C 0 0 0 0 0 0 2.2900 -0.1229 0.0135 N 0 0 0 0 0 0 7.5098 0.6411 -0.7931 H 0 0 0 0 0 0 8.2101 1.9956 0.0899 H 0 0 0 0 0 0 7.3890 0.7089 0.9622 H 0 0 0 0 0 0 5.9568 2.7196 0.8143 H 0 0 0 0 0 0 5.1335 3.5761 -1.3811 H 0 0 0 0 0 0 6.8859 3.6450 -1.3181 H 0 0 0 0 0 0 6.0888 2.3645 -2.2261 H 0 0 0 0 0 0 4.9086 0.4403 0.8176 H 0 0 0 0 0 0 4.8797 0.4470 -0.9313 H 0 0 0 0 0 0 3.6058 2.7917 -0.0522 H 0 0 0 0 0 0 -2.9842 1.3176 0.0461 H 0 0 0 0 0 0 -3.1338 5.6190 0.0115 H 0 0 0 0 0 0 -0.6467 5.7127 -0.0105 H 0 0 0 0 0 0 1.0408 -1.7384 0.0398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC00543192 > -105.896 > 5.54434e-05 > 1 > ZINC00543192-989 $$$$ ZINC00543381 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.0627 -2.3098 -3.1172 C 0 0 0 0 0 0 0.2346 -2.9137 -2.6093 C 0 0 0 0 0 0 1.4389 -2.2863 -2.7202 C 0 0 0 0 0 0 2.6415 -2.9623 -2.2056 C 0 0 0 0 0 0 3.7822 -2.5046 -2.2502 O 0 0 0 0 0 0 2.4271 -4.1701 -1.6513 N 0 0 0 0 0 0 1.1717 -4.7630 -1.5467 C 0 0 0 0 0 0 0.1201 -4.1734 -2.0069 N 0 0 0 0 0 0 3.2385 -4.6543 -1.3054 H 0 0 0 0 0 0 1.1567 -6.0053 -0.9374 N 0 0 0 0 0 0 2.1138 -6.8036 -0.4285 C 0 0 0 0 0 0 2.9639 -6.3475 0.6039 C 0 0 0 0 0 0 3.9548 -7.1980 1.1316 C 0 0 0 0 0 0 4.0975 -8.5070 0.6354 C 0 0 0 0 0 0 3.2480 -8.9671 -0.3877 C 0 0 0 0 0 0 2.2555 -8.1193 -0.9176 C 0 0 0 0 0 0 5.0488 -9.3236 1.1433 F 0 0 0 0 0 0 1.6124 -0.9246 -3.3870 C 0 0 0 0 0 0 1.5378 0.2361 -2.3773 C 0 0 0 0 0 0 1.7627 1.6269 -3.0027 C 0 0 0 0 0 0 0.6309 2.0282 -3.9636 C 0 0 0 0 0 0 1.9350 2.6903 -1.9080 C 0 0 0 0 0 0 -1.0685 -2.2841 -4.2069 H 0 0 0 0 0 0 -1.9244 -2.8924 -2.7897 H 0 0 0 0 0 0 -1.1881 -1.2928 -2.7452 H 0 0 0 0 0 0 0.2684 -6.4813 -1.0095 H 0 0 0 0 0 0 2.8579 -5.3484 1.0033 H 0 0 0 0 0 0 4.6061 -6.8516 1.9204 H 0 0 0 0 0 0 3.3629 -9.9729 -0.7641 H 0 0 0 0 0 0 1.6162 -8.4877 -1.7073 H 0 0 0 0 0 0 0.8562 -0.8061 -4.1607 H 0 0 0 0 0 0 2.5684 -0.9001 -3.9124 H 0 0 0 0 0 0 2.2971 0.0686 -1.6114 H 0 0 0 0 0 0 0.5793 0.2158 -1.8571 H 0 0 0 0 0 0 2.6933 1.5958 -3.5720 H 0 0 0 0 0 0 0.5660 1.3537 -4.8168 H 0 0 0 0 0 0 -0.3370 2.0257 -3.4614 H 0 0 0 0 0 0 0.7933 3.0296 -4.3635 H 0 0 0 0 0 0 2.7700 2.4472 -1.2498 H 0 0 0 0 0 0 2.1368 3.6716 -2.3386 H 0 0 0 0 0 0 1.0398 2.7755 -1.2910 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 8 1 0 0 0 3 18 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 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 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00543381 > -17.961 > 6.02687e-05 > 1 > ZINC00543381-990 $$$$ ZINC00543381 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.9350 -2.4443 -3.1494 C 0 0 0 0 0 0 0.3804 -2.9591 -2.5985 C 0 0 0 0 0 0 1.5801 -2.2197 -2.6781 C 0 0 0 0 0 0 2.7085 -2.8378 -2.1095 C 0 0 0 0 0 0 3.9093 -2.1996 -2.1121 O 0 0 0 0 0 0 2.6429 -4.0457 -1.5404 N 0 0 0 0 0 0 1.4633 -4.6440 -1.5279 C 0 0 0 0 0 0 0.3334 -4.1724 -2.0237 N 0 0 0 0 0 0 3.8126 -1.3240 -2.4418 H 0 0 0 0 0 0 1.3466 -5.8904 -0.9627 N 0 0 0 0 0 0 2.2072 -6.7923 -0.4510 C 0 0 0 0 0 0 3.3545 -6.4097 0.2814 C 0 0 0 0 0 0 4.2179 -7.3856 0.8155 C 0 0 0 0 0 0 3.9384 -8.7512 0.6289 C 0 0 0 0 0 0 2.7941 -9.1411 -0.0903 C 0 0 0 0 0 0 1.9301 -8.1657 -0.6254 C 0 0 0 0 0 0 4.7666 -9.6897 1.1430 F 0 0 0 0 0 0 1.6558 -0.8497 -3.3432 C 0 0 0 0 0 0 1.4851 0.3009 -2.3350 C 0 0 0 0 0 0 1.6669 1.7036 -2.9487 C 0 0 0 0 0 0 0.5579 2.0521 -3.9558 C 0 0 0 0 0 0 1.7392 2.7712 -1.8465 C 0 0 0 0 0 0 -0.9043 -2.4195 -4.2383 H 0 0 0 0 0 0 -1.7648 -3.0852 -2.8496 H 0 0 0 0 0 0 -1.1391 -1.4395 -2.7808 H 0 0 0 0 0 0 0.4183 -6.2411 -1.1209 H 0 0 0 0 0 0 3.5842 -5.3659 0.4393 H 0 0 0 0 0 0 5.0953 -7.0870 1.3688 H 0 0 0 0 0 0 2.5829 -10.1905 -0.2299 H 0 0 0 0 0 0 1.0582 -8.4853 -1.1768 H 0 0 0 0 0 0 0.9007 -0.7851 -4.1255 H 0 0 0 0 0 0 2.6084 -0.7550 -3.8657 H 0 0 0 0 0 0 2.2157 0.1741 -1.5345 H 0 0 0 0 0 0 0.5076 0.2333 -1.8550 H 0 0 0 0 0 0 2.6204 1.7237 -3.4792 H 0 0 0 0 0 0 0.5585 1.3770 -4.8112 H 0 0 0 0 0 0 -0.4289 2.0057 -3.4938 H 0 0 0 0 0 0 0.6894 3.0607 -4.3493 H 0 0 0 0 0 0 2.5564 2.5711 -1.1525 H 0 0 0 0 0 0 1.9079 3.7632 -2.2673 H 0 0 0 0 0 0 0.8155 2.8101 -1.2678 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 8 1 0 0 0 3 18 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 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 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00543381 > -125.25 > 9.20328e-05 > 1 > ZINC00543381-991 $$$$ ZINC00543381 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.9626 -2.3519 -3.1537 C 0 0 0 0 0 0 0.3748 -2.8835 -2.6609 C 0 0 0 0 0 0 1.5424 -2.2049 -2.7567 C 0 0 0 0 0 0 2.7647 -2.8474 -2.2333 C 0 0 0 0 0 0 3.8596 -2.2916 -2.2823 O 0 0 0 0 0 0 2.6413 -4.1211 -1.6654 N 0 0 0 0 0 0 1.4900 -4.7090 -1.6020 C 0 0 0 0 0 0 0.3187 -4.1379 -2.0782 N 0 0 0 0 0 0 -0.5925 -4.5591 -2.0055 H 0 0 0 0 0 0 1.3384 -5.9726 -1.0438 N 0 0 0 0 0 0 2.1990 -6.8402 -0.4692 C 0 0 0 0 0 0 3.2686 -6.4053 0.3484 C 0 0 0 0 0 0 4.1336 -7.3399 0.9494 C 0 0 0 0 0 0 3.9346 -8.7167 0.7449 C 0 0 0 0 0 0 2.8703 -9.1587 -0.0618 C 0 0 0 0 0 0 2.0043 -8.2256 -0.6653 C 0 0 0 0 0 0 4.7622 -9.6167 1.3244 F 0 0 0 0 0 0 1.6548 -0.8260 -3.4014 C 0 0 0 0 0 0 1.4966 0.3160 -2.3798 C 0 0 0 0 0 0 1.6552 1.7249 -2.9846 C 0 0 0 0 0 0 0.5214 2.0759 -3.9626 C 0 0 0 0 0 0 1.7487 2.7820 -1.8743 C 0 0 0 0 0 0 -0.9456 -2.2320 -4.2377 H 0 0 0 0 0 0 -1.7919 -3.0138 -2.9039 H 0 0 0 0 0 0 -1.1699 -1.3775 -2.7094 H 0 0 0 0 0 0 0.4681 -6.4460 -1.2023 H 0 0 0 0 0 0 3.4426 -5.3508 0.5138 H 0 0 0 0 0 0 4.9533 -7.0003 1.5649 H 0 0 0 0 0 0 2.7253 -10.2174 -0.2166 H 0 0 0 0 0 0 1.2004 -8.5932 -1.2857 H 0 0 0 0 0 0 0.9111 -0.7389 -4.1905 H 0 0 0 0 0 0 2.6201 -0.7437 -3.9037 H 0 0 0 0 0 0 2.2529 0.1802 -1.6042 H 0 0 0 0 0 0 0.5331 0.2371 -1.8751 H 0 0 0 0 0 0 2.5971 1.7519 -3.5356 H 0 0 0 0 0 0 0.5105 1.4105 -4.8253 H 0 0 0 0 0 0 -0.4543 2.0154 -3.4798 H 0 0 0 0 0 0 0.6374 3.0897 -4.3473 H 0 0 0 0 0 0 2.5837 2.5755 -1.2036 H 0 0 0 0 0 0 1.9059 3.7781 -2.2893 H 0 0 0 0 0 0 0.8394 2.8113 -1.2732 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 8 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 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 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00543381 > -11.4743 > 7.90805e-05 > 1 > ZINC00543381-992 $$$$ 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 > ZINC00543767-993 $$$$ ZINC00544238 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0219 1.6359 0.0436 C 0 0 0 0 0 0 0.0097 0.1034 0.0126 C 0 0 0 0 0 0 0.7185 -0.4657 -1.2295 C 0 0 0 0 0 0 0.7438 -1.9955 -1.2485 C 0 0 0 0 0 0 1.8283 -2.6964 -0.6598 C 0 0 0 0 0 0 1.8533 -4.1094 -0.7284 C 0 0 0 0 0 0 0.7657 -4.7660 -1.3618 C 0 0 0 0 0 0 0.5540 -6.0752 -1.5451 N 0 0 0 0 0 0 -0.6542 -6.1815 -2.2113 C 0 0 0 0 0 0 -1.3411 -7.3355 -2.6442 C 0 0 0 0 0 0 -2.5752 -7.2265 -3.3142 C 0 0 0 0 0 0 -3.1359 -5.9579 -3.5586 C 0 0 0 0 0 0 -2.4670 -4.7935 -3.1354 C 0 0 0 0 0 0 -1.2283 -4.9109 -2.4632 C 0 0 0 0 0 0 -0.3195 -4.0350 -1.9241 N 0 0 0 0 0 0 -0.3499 -2.6470 -1.8822 C 0 0 0 0 0 0 -1.3999 -1.9980 -2.4344 O 0 0 0 0 0 0 2.9584 -4.8985 -0.1800 C 0 0 0 0 0 0 3.8407 -5.5085 0.2591 N 0 0 0 0 0 0 2.9722 -1.9345 0.0232 C 0 0 0 0 0 0 1.0407 2.0246 0.0632 H 0 0 0 0 0 0 -0.4804 2.0544 -0.8293 H 0 0 0 0 0 0 -0.4910 2.0108 0.9301 H 0 0 0 0 0 0 0.4778 -0.2745 0.9221 H 0 0 0 0 0 0 -1.0239 -0.2452 0.0373 H 0 0 0 0 0 0 0.2175 -0.1007 -2.1272 H 0 0 0 0 0 0 1.7291 -0.0676 -1.3134 H 0 0 0 0 0 0 -0.9090 -8.3066 -2.4556 H 0 0 0 0 0 0 -3.0892 -8.1188 -3.6394 H 0 0 0 0 0 0 -4.0830 -5.8808 -4.0729 H 0 0 0 0 0 0 -2.9357 -3.8458 -3.3446 H 0 0 0 0 0 0 -1.9230 -2.7160 -2.7518 H 0 0 0 0 0 0 2.6323 -1.0265 0.5180 H 0 0 0 0 0 0 3.4617 -2.5141 0.8059 H 0 0 0 0 0 0 3.7305 -1.6593 -0.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 19 3 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00544238 > 18.1397 > 0.000121365 > 1 > ZINC00544238-994 $$$$ ZINC00544238 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0976 1.6305 -0.0848 C 0 0 0 0 0 0 -0.0505 0.0983 -0.0733 C 0 0 0 0 0 0 0.7361 -0.4747 -1.2634 C 0 0 0 0 0 0 0.7661 -2.0032 -1.2604 C 0 0 0 0 0 0 1.8463 -2.7243 -0.6784 C 0 0 0 0 0 0 1.8242 -4.1457 -0.7473 C 0 0 0 0 0 0 0.7144 -4.7858 -1.3732 C 0 0 0 0 0 0 -0.7036 -6.3331 -2.1928 C 0 0 0 0 0 0 -1.3729 -7.4864 -2.5942 C 0 0 0 0 0 0 -2.6067 -7.2945 -3.2522 C 0 0 0 0 0 0 -3.1206 -6.0007 -3.4837 C 0 0 0 0 0 0 -2.4236 -4.8459 -3.0674 C 0 0 0 0 0 0 -1.2055 -5.0468 -2.4174 C 0 0 0 0 0 0 -0.3095 -4.1304 -1.9030 N 0 0 0 0 0 0 -0.2977 -2.7299 -1.8513 C 0 0 0 0 0 0 -1.3579 -2.0605 -2.3863 O 0 0 0 0 0 0 2.8993 -4.9700 -0.2064 C 0 0 0 0 0 0 3.7418 -5.6359 0.2169 N 0 0 0 0 0 0 3.0010 -1.9736 -0.0075 C 0 0 0 0 0 0 0.9039 2.0598 -0.0345 H 0 0 0 0 0 0 -0.5789 2.0102 -0.9868 H 0 0 0 0 0 0 -0.6588 2.0091 0.7706 H 0 0 0 0 0 0 0.3972 -0.2360 0.8636 H 0 0 0 0 0 0 -1.0705 -0.2883 -0.0757 H 0 0 0 0 0 0 0.3045 -0.1208 -2.2004 H 0 0 0 0 0 0 1.7486 -0.0712 -1.2721 H 0 0 0 0 0 0 -0.9841 -8.4801 -2.4200 H 0 0 0 0 0 0 -3.1717 -8.1548 -3.5872 H 0 0 0 0 0 0 -4.0697 -5.8889 -3.9917 H 0 0 0 0 0 0 -2.8291 -3.8611 -3.2522 H 0 0 0 0 0 0 -1.3334 -1.1236 -2.2475 H 0 0 0 0 0 0 2.6364 -1.1321 0.5818 H 0 0 0 0 0 0 3.5798 -2.5851 0.6844 H 0 0 0 0 0 0 3.6882 -1.5860 -0.7607 H 0 0 0 0 0 0 0.5149 -6.1099 -1.5290 N 0 3 0 0 0 0 1.1572 -6.8251 -1.2084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 14 1 0 0 0 7 35 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00544238 > 46.4762 > 6.98243e-05 > 1 > ZINC00544238-995 $$$$ ZINC00544530 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.8381 2.7577 -0.2678 C 0 0 0 0 0 0 3.3586 2.5868 -0.1480 C 0 0 0 0 0 0 2.5953 1.4490 -0.2785 C 0 0 0 0 0 0 1.2234 1.8513 -0.0670 C 0 0 0 0 0 0 -0.0334 1.1977 -0.0815 C 0 0 0 0 0 0 -1.2396 1.8788 0.1785 C 0 0 0 0 0 0 -1.2034 3.2666 0.4592 C 0 0 0 0 0 0 0.0248 3.9520 0.4699 C 0 0 0 0 0 0 1.2124 3.2493 0.2073 C 0 0 0 0 0 0 2.5270 3.6552 0.1451 N 0 0 0 0 0 0 2.8601 4.5967 0.2844 H 0 0 0 0 0 0 -2.3917 1.1262 0.1381 O 0 0 0 0 0 0 -3.6297 1.7800 0.3758 C 0 0 0 0 0 0 3.0100 0.0720 -0.5618 C 0 0 0 0 0 0 2.4514 -1.0987 -0.1042 C 0 0 0 0 0 0 3.2742 -2.5157 -0.6967 S 0 0 0 0 0 0 4.3764 -1.4540 -1.5534 C 0 0 0 0 0 0 4.1198 -0.1614 -1.3854 N 0 0 0 0 0 0 5.4167 -1.9240 -2.3296 N 0 0 0 0 0 0 5.8733 -3.2641 -2.6489 C 0 0 0 0 0 0 5.1487 2.6839 -1.3104 H 0 0 0 0 0 0 5.1671 3.7226 0.1174 H 0 0 0 0 0 0 5.3617 1.9792 0.2880 H 0 0 0 0 0 0 -0.0794 0.1457 -0.3112 H 0 0 0 0 0 0 -2.1035 3.8264 0.6635 H 0 0 0 0 0 0 0.0501 5.0105 0.6767 H 0 0 0 0 0 0 -4.4395 1.0544 0.3010 H 0 0 0 0 0 0 -3.6662 2.2124 1.3766 H 0 0 0 0 0 0 -3.8169 2.5599 -0.3634 H 0 0 0 0 0 0 1.6089 -1.2123 0.5588 H 0 0 0 0 0 0 5.9408 -1.1771 -2.7608 H 0 0 0 0 0 0 6.7433 -3.2274 -3.3052 H 0 0 0 0 0 0 6.1498 -3.7996 -1.7399 H 0 0 0 0 0 0 5.0853 -3.8254 -3.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00544530 > -11.1827 > 9.0789e-05 > 1 > ZINC00544530-996 $$$$ ZINC00546444 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.9615 -1.4458 -8.0560 C 0 0 0 0 0 0 2.5120 -0.9823 -8.2352 C 0 0 0 0 0 0 2.0363 -0.2917 -7.0385 N 0 0 0 0 0 0 0.7941 0.2334 -6.8956 C 0 0 0 0 0 0 -0.4076 0.1785 -8.0566 S 0 0 0 0 0 0 0.6934 0.7663 -5.6518 N 0 0 0 0 0 0 -0.4209 1.4333 -5.0739 C 0 0 0 0 0 0 -1.0554 2.6307 -5.5630 C 0 0 0 0 0 0 -0.8917 3.4931 -6.6729 C 0 0 0 0 0 0 -1.7202 4.6202 -6.8537 C 0 0 0 0 0 0 -2.7335 4.9145 -5.9213 C 0 0 0 0 0 0 -2.9157 4.0831 -4.8006 C 0 0 0 0 0 0 -2.0825 2.9635 -4.6281 C 0 0 0 0 0 0 -2.0145 2.0074 -3.6321 N 0 0 0 0 0 0 -2.5980 1.9379 -2.8123 H 0 0 0 0 0 0 -0.9933 1.0992 -3.8716 C 0 0 0 0 0 0 -0.7144 0.0331 -2.9067 C 0 0 0 0 0 0 0.2476 -0.7281 -3.0159 O 0 0 0 0 0 0 -1.6106 -0.0025 -1.8998 O 0 0 0 0 0 0 -1.4786 -0.9911 -0.8935 C 0 0 0 0 0 0 -2.6126 -0.8303 0.1227 C 0 0 0 0 0 0 4.3115 -1.9609 -8.9512 H 0 0 0 0 0 0 4.6306 -0.6030 -7.8796 H 0 0 0 0 0 0 4.0574 -2.1393 -7.2199 H 0 0 0 0 0 0 1.8706 -1.8413 -8.4405 H 0 0 0 0 0 0 2.4395 -0.3148 -9.0958 H 0 0 0 0 0 0 2.6890 -0.2019 -6.2772 H 0 0 0 0 0 0 1.4140 0.5114 -4.9957 H 0 0 0 0 0 0 -0.1286 3.2645 -7.4016 H 0 0 0 0 0 0 -1.5819 5.2546 -7.7182 H 0 0 0 0 0 0 -3.3687 5.7770 -6.0680 H 0 0 0 0 0 0 -3.6876 4.3088 -4.0811 H 0 0 0 0 0 0 -1.5145 -1.9846 -1.3433 H 0 0 0 0 0 0 -0.5117 -0.8896 -0.3984 H 0 0 0 0 0 0 -2.5816 0.1521 0.5944 H 0 0 0 0 0 0 -3.5862 -0.9455 -0.3543 H 0 0 0 0 0 0 -2.5361 -1.5809 0.9095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 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 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00546444 > 0.112788 > 8.29743e-05 > 1 > ZINC00546444-997 $$$$ ZINC00549762 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.1934 1.5463 -2.2608 C 0 0 0 0 0 0 -0.9717 2.1414 -1.5922 C 0 0 0 0 0 0 -0.8693 3.5364 -1.4173 C 0 0 0 0 0 0 0.2631 4.0829 -0.7864 C 0 0 0 0 0 0 1.2815 3.2272 -0.3319 C 0 0 0 0 0 0 1.2033 1.8096 -0.4804 C 0 0 0 0 0 0 0.0570 1.2930 -1.1287 C 0 0 0 0 0 0 2.4036 1.2644 0.1005 C 0 0 0 0 0 0 3.1929 2.3051 0.5235 C 0 0 0 0 0 0 2.4920 3.4790 0.2867 N 0 0 0 0 0 0 2.8679 4.3782 0.5461 H 0 0 0 0 0 0 4.5266 2.3514 1.1276 C 0 0 0 0 0 0 5.2339 1.3513 1.2552 O 0 0 0 0 0 0 4.8834 3.5940 1.5045 O 0 0 0 0 0 0 6.1456 3.7888 2.1175 C 0 0 0 0 0 0 2.7828 -0.1051 0.1384 N 0 0 0 0 0 0 2.1118 -1.1423 0.6995 C 0 0 0 0 0 0 0.6786 -1.0578 1.5557 S 0 0 0 0 0 0 2.8205 -2.2782 0.4866 N 0 0 0 0 0 0 2.4289 -3.5993 0.9720 C 0 0 0 0 0 0 -2.9050 1.2078 -1.5071 H 0 0 0 0 0 0 -2.6904 2.2778 -2.8985 H 0 0 0 0 0 0 -1.9180 0.6922 -2.8802 H 0 0 0 0 0 0 -1.6582 4.1891 -1.7643 H 0 0 0 0 0 0 0.3447 5.1508 -0.6567 H 0 0 0 0 0 0 -0.0295 0.2233 -1.2451 H 0 0 0 0 0 0 6.2236 3.2090 3.0383 H 0 0 0 0 0 0 6.9533 3.4888 1.4484 H 0 0 0 0 0 0 6.2811 4.8414 2.3652 H 0 0 0 0 0 0 3.7379 -0.2814 -0.1286 H 0 0 0 0 0 0 3.6737 -2.2252 -0.0461 H 0 0 0 0 0 0 2.3647 -3.6095 2.0612 H 0 0 0 0 0 0 1.4587 -3.8906 0.5666 H 0 0 0 0 0 0 3.1616 -4.3468 0.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00549762 > -5.98442 > 0.000111634 > 1 > ZINC00549762-998 $$$$ ZINC00550351 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.5887 3.4396 -1.3078 C 0 0 0 0 0 0 4.7602 3.6435 -0.0224 C 0 0 0 0 0 0 4.2037 5.0771 -0.0097 C 0 0 0 0 0 0 5.6084 3.4246 1.2476 C 0 0 0 0 0 0 3.5874 2.8239 -0.0181 O 0 0 0 0 0 0 3.5910 1.4623 -0.0261 C 0 0 0 0 0 0 4.5931 0.7522 -0.0380 O 0 0 0 0 0 0 2.2946 0.9684 -0.0190 N 0 0 0 0 0 0 1.1816 1.7452 -0.0059 N 0 0 0 0 0 0 0.0464 1.1475 -0.0006 C 0 0 0 0 0 0 -1.2238 1.8823 0.0135 C 0 0 0 0 0 0 -2.5271 1.2725 0.0199 C 0 0 0 0 0 0 -3.0248 -0.0542 0.0160 C 0 0 0 0 0 0 -4.4107 -0.3142 0.0252 C 0 0 0 0 0 0 -5.3351 0.7475 0.0385 C 0 0 0 0 0 0 -4.8746 2.0768 0.0427 C 0 0 0 0 0 0 -3.4916 2.3309 0.0336 C 0 0 0 0 0 0 -2.7705 3.5107 0.0349 N 0 0 0 0 0 0 -3.1368 4.4495 0.0432 H 0 0 0 0 0 0 -1.4180 3.2398 0.0229 C 0 0 0 0 0 0 -0.3538 4.5912 0.0226 Cl 0 0 0 0 0 0 4.9728 3.5687 -2.1982 H 0 0 0 0 0 0 6.4088 4.1552 -1.3654 H 0 0 0 0 0 0 6.0300 2.4441 -1.3554 H 0 0 0 0 0 0 3.5896 5.2543 0.8741 H 0 0 0 0 0 0 5.0035 5.8179 -0.0115 H 0 0 0 0 0 0 3.5761 5.2646 -0.8818 H 0 0 0 0 0 0 6.0503 2.4287 1.2767 H 0 0 0 0 0 0 6.4294 4.1396 1.3009 H 0 0 0 0 0 0 5.0064 3.5433 2.1488 H 0 0 0 0 0 0 2.1864 -0.0335 -0.0240 H 0 0 0 0 0 0 -0.0016 0.0577 -0.0066 H 0 0 0 0 0 0 -2.3345 -0.8839 0.0058 H 0 0 0 0 0 0 -4.7682 -1.3351 0.0220 H 0 0 0 0 0 0 -6.3967 0.5405 0.0455 H 0 0 0 0 0 0 -5.5827 2.8920 0.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00550351 > -2.84219 > 4.88635e-05 > 1 > ZINC00550351-999 $$$$ ZINC00551476 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.7575 3.5876 1.1984 C 0 0 0 0 0 0 1.4020 2.2629 0.5936 C 0 0 0 0 0 0 0.1857 1.8258 0.0935 C 0 0 0 0 0 0 0.3449 0.1916 -0.5351 S 0 0 0 0 0 0 2.0299 0.1807 -0.0688 C 0 0 0 0 0 0 2.4230 1.3130 0.5093 N 0 0 0 0 0 0 2.8547 -0.9490 -0.2737 N 0 0 0 0 0 0 4.1806 -1.0759 -0.1010 C 0 0 0 0 0 0 4.9591 -0.1518 0.1397 O 0 0 0 0 0 0 4.7152 -2.4616 -0.3638 C 0 0 0 0 0 0 3.9476 -3.5952 0.0031 C 0 0 0 0 0 0 4.4234 -4.8985 -0.2383 C 0 0 0 0 0 0 5.6792 -5.0866 -0.8422 C 0 0 0 0 0 0 6.4631 -3.9719 -1.1903 C 0 0 0 0 0 0 5.9972 -2.6655 -0.9457 C 0 0 0 0 0 0 6.8164 -1.6257 -1.2848 O 0 0 0 0 0 0 -1.1396 2.5652 0.0060 C 0 0 0 0 0 0 -1.0858 3.6065 -1.1264 C 0 0 0 0 0 0 -2.3162 1.6110 -0.3039 C 0 0 0 0 0 0 -1.4978 3.2573 1.3374 C 0 0 0 0 0 0 1.4086 3.6553 2.2284 H 0 0 0 0 0 0 2.8375 3.7384 1.2157 H 0 0 0 0 0 0 1.3321 4.4179 0.6379 H 0 0 0 0 0 0 2.3846 -1.7752 -0.6008 H 0 0 0 0 0 0 2.9891 -3.4798 0.4875 H 0 0 0 0 0 0 3.8289 -5.7555 0.0453 H 0 0 0 0 0 0 6.0495 -6.0842 -1.0284 H 0 0 0 0 0 0 7.4346 -4.1175 -1.6405 H 0 0 0 0 0 0 6.5120 -0.8069 -0.9012 H 0 0 0 0 0 0 -0.8763 3.1335 -2.0867 H 0 0 0 0 0 0 -2.0309 4.1419 -1.2242 H 0 0 0 0 0 0 -0.3093 4.3514 -0.9583 H 0 0 0 0 0 0 -2.4079 0.8297 0.4518 H 0 0 0 0 0 0 -3.2674 2.1440 -0.3312 H 0 0 0 0 0 0 -2.2066 1.1263 -1.2747 H 0 0 0 0 0 0 -0.8150 4.0662 1.5870 H 0 0 0 0 0 0 -2.4924 3.7031 1.2996 H 0 0 0 0 0 0 -1.4904 2.5482 2.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 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 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 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 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00551476 > -1.15281 > 0.000109822 > 1 > ZINC00551476-1000 $$$$ ZINC00554965 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.9322 5.5627 0.1862 C 0 0 0 0 0 0 3.5708 6.2201 0.2303 C 0 0 0 0 0 0 2.5292 5.3964 0.2994 N 0 0 0 0 0 0 1.2821 5.9055 0.3363 C 0 0 0 0 0 0 1.0894 7.3092 0.3005 C 0 0 0 0 0 0 -0.0873 8.1686 0.3233 C 0 0 0 0 0 0 0.2721 9.4962 0.2499 C 0 0 0 0 0 0 1.9856 9.7811 0.1569 S 0 0 0 0 0 0 2.3038 8.0576 0.2195 C 0 0 0 0 0 0 3.5669 7.5483 0.1833 N 0 0 0 0 0 0 -0.6919 10.6379 0.2430 C 0 0 0 0 0 0 -2.1228 10.1790 -0.0844 C 0 0 0 0 0 0 -2.4914 8.9008 0.6910 C 0 0 0 0 0 0 -1.5293 7.7335 0.3912 C 0 0 0 0 0 0 0.2370 5.0576 0.3874 N 0 0 0 0 0 0 0.0560 3.7274 0.2612 C 0 0 0 0 0 0 0.9377 2.7977 0.8550 C 0 0 0 0 0 0 0.7095 1.4142 0.7228 C 0 0 0 0 0 0 -0.4060 0.9462 0.0024 C 0 0 0 0 0 0 -1.2959 1.8669 -0.5847 C 0 0 0 0 0 0 -1.0656 3.2509 -0.4523 C 0 0 0 0 0 0 -2.3840 1.4271 -1.2813 O 0 0 0 0 0 0 5.2677 5.4724 -0.8464 H 0 0 0 0 0 0 5.6646 6.1531 0.7370 H 0 0 0 0 0 0 4.9010 4.5657 0.6264 H 0 0 0 0 0 0 -0.6793 11.1128 1.2246 H 0 0 0 0 0 0 -0.3723 11.3985 -0.4704 H 0 0 0 0 0 0 -2.8329 10.9798 0.1242 H 0 0 0 0 0 0 -2.1958 9.9710 -1.1528 H 0 0 0 0 0 0 -2.4507 9.1255 1.7579 H 0 0 0 0 0 0 -3.5196 8.6033 0.4821 H 0 0 0 0 0 0 -1.6674 6.9628 1.1506 H 0 0 0 0 0 0 -1.8124 7.2822 -0.5609 H 0 0 0 0 0 0 -0.6148 5.5827 0.2796 H 0 0 0 0 0 0 1.7952 3.1409 1.4158 H 0 0 0 0 0 0 1.3935 0.7134 1.1775 H 0 0 0 0 0 0 -0.5680 -0.1176 -0.0899 H 0 0 0 0 0 0 -1.7578 3.9407 -0.9120 H 0 0 0 0 0 0 -2.4458 0.4861 -1.3357 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 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 9 2 0 0 0 5 6 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 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00554965 > -32.2738 > 8.95333e-05 > 1 > ZINC00554965-1001 $$$$ ZINC00555999 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.9171 5.4141 8.4871 C 0 0 0 0 0 0 3.2942 5.2073 7.0131 C 0 0 1 0 0 0 4.2593 5.6881 6.8438 H 0 0 0 0 0 0 3.4711 3.7100 6.6755 C 0 0 0 0 0 0 3.9176 3.4713 5.2180 C 0 0 0 0 0 0 3.1736 4.3378 4.2374 C 0 0 0 0 0 0 2.4359 5.4236 4.6513 C 0 0 0 0 0 0 1.6819 6.2720 3.3160 S 0 0 0 0 0 0 2.3663 5.1453 2.1846 C 0 0 0 0 0 0 3.1251 4.2039 2.8120 C 0 0 0 0 0 0 3.7509 3.2126 1.9125 C 0 0 0 0 0 0 3.4989 3.1112 0.6714 N 0 0 0 0 0 0 2.4070 3.9368 0.1030 C 0 0 2 0 0 0 2.6900 4.2097 -0.9145 H 0 0 0 0 0 0 2.1772 5.2047 0.8080 N 0 0 0 0 0 0 1.1053 3.1355 -0.0194 C 0 0 0 0 0 0 1.1162 1.7726 -0.3717 C 0 0 0 0 0 0 -0.1055 1.0880 -0.4664 C 0 0 0 0 0 0 -1.2929 1.7930 -0.2101 C 0 0 0 0 0 0 -1.2071 3.1534 0.1290 C 0 0 0 0 0 0 -0.0402 3.8180 0.2195 N 0 0 0 0 0 0 4.7132 2.4124 2.4702 O 0 0 0 0 0 0 2.2723 5.8724 6.0660 C 0 0 0 0 0 0 1.9636 4.9413 8.7248 H 0 0 0 0 0 0 3.6723 4.9907 9.1499 H 0 0 0 0 0 0 2.8305 6.4749 8.7247 H 0 0 0 0 0 0 4.1794 3.2381 7.3573 H 0 0 0 0 0 0 2.5159 3.2068 6.8326 H 0 0 0 0 0 0 3.7893 2.4161 4.9755 H 0 0 0 0 0 0 4.9857 3.6740 5.1333 H 0 0 0 0 0 0 1.2047 5.4380 0.6183 H 0 0 0 0 0 0 2.0515 1.2658 -0.5591 H 0 0 0 0 0 0 -0.1314 0.0410 -0.7306 H 0 0 0 0 0 0 -2.2532 1.3033 -0.2714 H 0 0 0 0 0 0 -2.1012 3.7248 0.3305 H 0 0 0 0 0 0 5.0262 1.9119 1.7339 H 0 0 0 0 0 0 2.3582 6.9581 6.1262 H 0 0 0 0 0 0 1.2593 5.6277 6.3876 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00555999 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > -47.8244 > 9.35743e-05 > 1 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > ZINC00555999-1002 $$$$ ZINC00556000 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.0060 0.9988 2.6498 C 0 0 0 0 0 0 -0.6043 1.5965 1.3682 C 0 0 2 0 0 0 -1.6734 1.3769 1.3636 H 0 0 0 0 0 0 -0.0028 0.9470 0.1024 C 0 0 0 0 0 0 -0.6276 1.4772 -1.2055 C 0 0 0 0 0 0 -0.8368 2.9688 -1.1884 C 0 0 0 0 0 0 -0.7509 3.6929 -0.0206 C 0 0 0 0 0 0 -1.0663 5.3993 -0.2617 S 0 0 0 0 0 0 -1.3229 5.1346 -1.9589 C 0 0 0 0 0 0 -1.1736 3.8215 -2.2905 C 0 0 0 0 0 0 -1.4114 3.5139 -3.7171 C 0 0 0 0 0 0 -1.8588 4.3462 -4.5662 N 0 0 0 0 0 0 -2.3135 5.6726 -4.0866 C 0 0 2 0 0 0 -2.0723 6.4066 -4.8566 H 0 0 0 0 0 0 -1.6437 6.1386 -2.8658 N 0 0 0 0 0 0 -3.8376 5.7145 -3.9230 C 0 0 0 0 0 0 -4.6879 5.0448 -4.8229 C 0 0 0 0 0 0 -6.0755 5.1152 -4.6234 C 0 0 0 0 0 0 -6.5613 5.8568 -3.5341 C 0 0 0 0 0 0 -5.6378 6.4974 -2.6916 C 0 0 0 0 0 0 -4.3061 6.4371 -2.8771 N 0 0 0 0 0 0 -1.0642 2.2558 -4.1333 O 0 0 0 0 0 0 -0.4440 3.1307 1.3279 C 0 0 0 0 0 0 1.0690 1.1737 2.7071 H 0 0 0 0 0 0 -0.4620 1.4383 3.5376 H 0 0 0 0 0 0 -0.1703 -0.0781 2.6961 H 0 0 0 0 0 0 -0.0958 -0.1389 0.1391 H 0 0 0 0 0 0 1.0673 1.1595 0.0848 H 0 0 0 0 0 0 0.0115 1.1845 -2.0385 H 0 0 0 0 0 0 -1.5863 0.9847 -1.3704 H 0 0 0 0 0 0 -2.3066 6.7775 -2.4313 H 0 0 0 0 0 0 -4.2743 4.4830 -5.6476 H 0 0 0 0 0 0 -6.7550 4.6093 -5.2935 H 0 0 0 0 0 0 -7.6214 5.9355 -3.3451 H 0 0 0 0 0 0 -5.9783 7.0769 -1.8462 H 0 0 0 0 0 0 -1.2361 2.2840 -5.0607 H 0 0 0 0 0 0 0.5801 3.4014 1.5880 H 0 0 0 0 0 0 -1.0836 3.5935 2.0804 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556000 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > -47.6456 > 9.62006e-05 > 1 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > ZINC00556000-1003 $$$$ ZINC00556001 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.7297 1.3219 -8.5316 C 0 0 0 0 0 0 3.2268 1.1384 -7.0925 C 0 0 1 0 0 0 2.1719 1.4174 -7.0682 H 0 0 0 0 0 0 3.3160 -0.3363 -6.6419 C 0 0 0 0 0 0 2.7582 -0.5706 -5.2220 C 0 0 0 0 0 0 3.1641 0.5076 -4.2514 C 0 0 0 0 0 0 3.7110 1.6947 -4.6840 C 0 0 0 0 0 0 4.0662 2.7922 -3.3654 S 0 0 0 0 0 0 3.4651 1.6389 -2.2143 C 0 0 0 0 0 0 3.0269 0.5022 -2.8245 C 0 0 0 0 0 0 2.4679 -0.5146 -1.9079 C 0 0 0 0 0 0 2.2619 -0.3280 -0.6683 N 0 0 0 0 0 0 2.4520 1.0337 -0.1154 C 0 0 1 0 0 0 2.8421 0.9309 0.8981 H 0 0 0 0 0 0 3.4328 1.8513 -0.8405 N 0 0 0 0 0 0 1.1157 1.7739 0.0173 C 0 0 0 0 0 0 -0.0593 1.0983 0.3973 C 0 0 0 0 0 0 -1.2553 1.8257 0.5005 C 0 0 0 0 0 0 -1.2308 3.2026 0.2246 C 0 0 0 0 0 0 -0.0100 3.7931 -0.1417 C 0 0 0 0 0 0 1.1416 3.1036 -0.2407 N 0 0 0 0 0 0 2.2174 -1.7479 -2.4489 O 0 0 0 0 0 0 3.9749 2.0604 -6.1070 C 0 0 0 0 0 0 4.7803 1.0447 -8.6251 H 0 0 0 0 0 0 3.1605 0.7069 -9.2292 H 0 0 0 0 0 0 3.6299 2.3593 -8.8528 H 0 0 0 0 0 0 2.8062 -0.9919 -7.3486 H 0 0 0 0 0 0 4.3654 -0.6346 -6.6541 H 0 0 0 0 0 0 3.0903 -1.5493 -4.8761 H 0 0 0 0 0 0 1.6697 -0.6176 -5.2675 H 0 0 0 0 0 0 3.1547 2.8140 -0.6610 H 0 0 0 0 0 0 -0.0366 0.0374 0.5991 H 0 0 0 0 0 0 -2.1750 1.3364 0.7858 H 0 0 0 0 0 0 -2.1289 3.7980 0.2916 H 0 0 0 0 0 0 0.0436 4.8498 -0.3589 H 0 0 0 0 0 0 1.9289 -2.2515 -1.7048 H 0 0 0 0 0 0 3.6973 3.1004 -6.2835 H 0 0 0 0 0 0 5.0491 1.9960 -6.2848 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556001 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > -47.6456 > 0.000103128 > 1 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > ZINC00556001-1004 $$$$ ZINC00556002 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.4715 -2.0787 -0.1468 C 0 0 0 0 0 0 -4.0147 -1.6841 -0.4293 C 0 0 2 0 0 0 -3.8378 -1.8009 -1.5000 H 0 0 0 0 0 0 -3.0210 -2.6185 0.2964 C 0 0 0 0 0 0 -1.5470 -2.2915 -0.0215 C 0 0 0 0 0 0 -1.2689 -0.8122 -0.0106 C 0 0 0 0 0 0 -2.2883 0.1123 -0.0370 C 0 0 0 0 0 0 -1.6989 1.7627 -0.0321 S 0 0 0 0 0 0 -0.0560 1.1994 0.0109 C 0 0 0 0 0 0 0.0070 -0.1614 0.0078 C 0 0 0 0 0 0 1.3757 -0.7180 0.0334 C 0 0 0 0 0 0 2.4273 -0.0270 0.2082 N 0 0 0 0 0 0 2.2806 1.4076 0.5511 C 0 0 1 0 0 0 3.1092 1.9472 0.0906 H 0 0 0 0 0 0 1.0576 2.0323 0.0301 N 0 0 0 0 0 0 2.4117 1.6381 2.0614 C 0 0 0 0 0 0 3.3173 0.8918 2.8390 C 0 0 0 0 0 0 3.3933 1.1434 4.2178 C 0 0 0 0 0 0 2.5644 2.1353 4.7669 C 0 0 0 0 0 0 1.6955 2.8341 3.9125 C 0 0 0 0 0 0 1.6181 2.6008 2.5892 N 0 0 0 0 0 0 1.4879 -2.0595 -0.2216 O 0 0 0 0 0 0 -3.7467 -0.2059 -0.0736 C 0 0 0 0 0 0 -6.1644 -1.4369 -0.6920 H 0 0 0 0 0 0 -5.6675 -3.1067 -0.4528 H 0 0 0 0 0 0 -5.7079 -1.9971 0.9147 H 0 0 0 0 0 0 -3.1751 -2.5161 1.3716 H 0 0 0 0 0 0 -3.2238 -3.6632 0.0581 H 0 0 0 0 0 0 -1.2950 -2.6939 -1.0032 H 0 0 0 0 0 0 -0.9062 -2.8101 0.6920 H 0 0 0 0 0 0 0.8746 2.8135 0.6565 H 0 0 0 0 0 0 3.9365 0.1359 2.3786 H 0 0 0 0 0 0 4.0749 0.5855 4.8430 H 0 0 0 0 0 0 2.5915 2.3592 5.8227 H 0 0 0 0 0 0 1.0461 3.6039 4.3024 H 0 0 0 0 0 0 2.4215 -2.1975 -0.2261 H 0 0 0 0 0 0 -4.1708 0.0195 0.9057 H 0 0 0 0 0 0 -4.2543 0.4477 -0.7842 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556002 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > -47.8244 > 0.000117275 > 1 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > ZINC00556002-1005 $$$$ ZINC00556007 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.5254 3.9754 2.4448 C 0 0 0 0 0 0 -0.9487 3.2949 1.1949 C 0 0 1 0 0 0 0.0352 3.7264 1.0028 H 0 0 0 0 0 0 -0.7413 1.7801 1.4164 C 0 0 0 0 0 0 -0.0985 1.0777 0.2022 C 0 0 0 0 0 0 -0.6898 1.5303 -1.1060 C 0 0 0 0 0 0 -1.4672 2.6633 -1.1914 C 0 0 0 0 0 0 -2.0158 2.9808 -2.8251 S 0 0 0 0 0 0 -1.1952 1.5613 -3.3987 C 0 0 0 0 0 0 -0.5388 0.9187 -2.3925 C 0 0 0 0 0 0 0.2063 -0.2898 -2.8079 C 0 0 0 0 0 0 0.1424 -0.8095 -3.9665 N 0 0 0 0 0 0 -0.8419 -0.2794 -4.9318 C 0 0 2 0 0 0 -0.3909 -0.3223 -5.9246 H 0 0 0 0 0 0 -1.1932 1.1328 -4.7221 N 0 0 0 0 0 0 -2.0480 -1.2114 -4.9638 C 0 0 0 0 0 0 -3.3031 -0.8376 -4.4413 C 0 0 0 0 0 0 -4.3569 -1.7632 -4.4966 C 0 0 0 0 0 0 -4.2313 -2.9940 -5.0274 N 0 0 0 0 0 0 -3.0294 -3.3512 -5.5172 C 0 0 0 0 0 0 -1.9139 -2.4996 -5.5091 C 0 0 0 0 0 0 1.0658 -0.8185 -1.8813 O 0 0 0 0 0 0 -1.8224 3.5587 -0.0503 C 0 0 0 0 0 0 -2.5072 3.5749 2.6998 H 0 0 0 0 0 0 -0.8739 3.8316 3.3073 H 0 0 0 0 0 0 -1.6339 5.0497 2.2920 H 0 0 0 0 0 0 -1.7137 1.3236 1.6068 H 0 0 0 0 0 0 -0.1393 1.5955 2.3068 H 0 0 0 0 0 0 -0.2025 -0.0012 0.3203 H 0 0 0 0 0 0 0.9731 1.2798 0.1980 H 0 0 0 0 0 0 -1.8890 1.4978 -5.3564 H 0 0 0 0 0 0 -3.4649 0.1287 -3.9900 H 0 0 0 0 0 0 -5.3294 -1.5085 -4.1019 H 0 0 0 0 0 0 -2.9548 -4.3475 -5.9276 H 0 0 0 0 0 0 -0.9647 -2.8322 -5.9021 H 0 0 0 0 0 0 1.4589 -1.5406 -2.3449 H 0 0 0 0 0 0 -1.7358 4.6031 -0.3530 H 0 0 0 0 0 0 -2.8724 3.3982 0.1970 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556007 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > -57.7727 > 5.83931e-05 > 1 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > 2_S_23_4_1_3 > 13_S_12_15_16_14 > ZINC00556007-1006 $$$$ ZINC00556008 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.9301 0.5788 0.6890 C 0 0 0 0 0 0 -5.4280 0.3003 0.8441 C 0 0 2 0 0 0 -5.2180 0.1802 1.9084 H 0 0 0 0 0 0 -4.5746 1.4868 0.3448 C 0 0 0 0 0 0 -3.0597 1.2699 0.5449 C 0 0 0 0 0 0 -2.6213 -0.1306 0.2042 C 0 0 0 0 0 0 -3.5341 -1.1464 0.0282 C 0 0 0 0 0 0 -2.7721 -2.6819 -0.3328 S 0 0 0 0 0 0 -1.2009 -1.9488 -0.2339 C 0 0 0 0 0 0 -1.2821 -0.6191 0.0526 C 0 0 0 0 0 0 0.0221 0.0708 0.1722 C 0 0 0 0 0 0 1.1502 -0.5151 0.1493 N 0 0 0 0 0 0 1.1900 -1.9911 0.1534 C 0 0 2 0 0 0 2.0197 -2.3035 -0.4828 H 0 0 0 0 0 0 -0.0032 -2.6318 -0.4175 N 0 0 0 0 0 0 1.5215 -2.4671 1.5630 C 0 0 0 0 0 0 0.5674 -3.0960 2.3887 C 0 0 0 0 0 0 0.9512 -3.4888 3.6805 C 0 0 0 0 0 0 2.1894 -3.2974 4.1728 N 0 0 0 0 0 0 3.0954 -2.6881 3.3854 C 0 0 0 0 0 0 2.8113 -2.2579 2.0801 C 0 0 0 0 0 0 -0.0194 1.4370 0.2582 O 0 0 0 0 0 0 -5.0167 -1.0082 0.1375 C 0 0 0 0 0 0 -7.5248 -0.2490 1.0766 H 0 0 0 0 0 0 -7.2226 1.4760 1.2354 H 0 0 0 0 0 0 -7.2030 0.7231 -0.3569 H 0 0 0 0 0 0 -4.7664 1.6216 -0.7208 H 0 0 0 0 0 0 -4.8783 2.4164 0.8274 H 0 0 0 0 0 0 -2.5223 2.0023 -0.0573 H 0 0 0 0 0 0 -2.8011 1.4818 1.5828 H 0 0 0 0 0 0 -0.0044 -3.6409 -0.3778 H 0 0 0 0 0 0 -0.4453 -3.2652 2.0578 H 0 0 0 0 0 0 0.2427 -3.9700 4.3386 H 0 0 0 0 0 0 4.0772 -2.5385 3.8098 H 0 0 0 0 0 0 3.5657 -1.7621 1.4876 H 0 0 0 0 0 0 0.8934 1.6743 0.2978 H 0 0 0 0 0 0 -5.4392 -1.0325 -0.8678 H 0 0 0 0 0 0 -5.4347 -1.8658 0.6661 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556008 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > -57.5833 > 7.80243e-05 > 1 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > 2_R_23_4_1_3 > 13_S_12_15_16_14 > ZINC00556008-1007 $$$$ ZINC00556009 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.1197 -6.2459 -0.4076 C 0 0 0 0 0 0 2.5970 -4.8165 -0.6115 C 0 0 1 0 0 0 2.6710 -4.5815 -1.6747 H 0 0 0 0 0 0 1.1071 -4.6944 -0.2230 C 0 0 0 0 0 0 0.5286 -3.2861 -0.4761 C 0 0 0 0 0 0 1.4745 -2.1859 -0.0707 C 0 0 0 0 0 0 2.7986 -2.4425 0.2066 C 0 0 0 0 0 0 3.6919 -0.9953 0.6263 S 0 0 0 0 0 0 2.2651 -0.0283 0.4140 C 0 0 0 0 0 0 1.1920 -0.7857 0.0513 C 0 0 0 0 0 0 -0.0590 -0.0252 -0.1671 C 0 0 0 0 0 0 -0.1401 1.2435 -0.1584 N 0 0 0 0 0 0 1.1010 2.0391 -0.0747 C 0 0 1 0 0 0 0.8938 2.9151 0.5422 H 0 0 0 0 0 0 2.2192 1.3512 0.5860 N 0 0 0 0 0 0 1.4426 2.5597 -1.4660 C 0 0 0 0 0 0 2.5321 2.0616 -2.2093 C 0 0 0 0 0 0 2.7669 2.5847 -3.4905 C 0 0 0 0 0 0 2.0035 3.5435 -4.0475 N 0 0 0 0 0 0 0.9583 4.0103 -3.3391 C 0 0 0 0 0 0 0.6393 3.5533 -2.0511 C 0 0 0 0 0 0 -1.1987 -0.7663 -0.3340 O 0 0 0 0 0 0 3.4509 -3.7845 0.1545 C 0 0 0 0 0 0 2.5442 -6.9628 -0.9940 H 0 0 0 0 0 0 4.1617 -6.3307 -0.7178 H 0 0 0 0 0 0 3.0585 -6.5474 0.6386 H 0 0 0 0 0 0 1.0110 -4.9215 0.8398 H 0 0 0 0 0 0 0.5050 -5.4373 -0.7473 H 0 0 0 0 0 0 -0.4185 -3.1999 0.0564 H 0 0 0 0 0 0 0.2920 -3.1806 -1.5353 H 0 0 0 0 0 0 3.0851 1.8706 0.6076 H 0 0 0 0 0 0 3.1726 1.2835 -1.8246 H 0 0 0 0 0 0 3.5914 2.2220 -4.0864 H 0 0 0 0 0 0 0.3574 4.7714 -3.8145 H 0 0 0 0 0 0 -0.2164 3.9475 -1.5235 H 0 0 0 0 0 0 -1.8677 -0.1070 -0.4281 H 0 0 0 0 0 0 3.6138 -4.1276 1.1770 H 0 0 0 0 0 0 4.4380 -3.7036 -0.3022 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556009 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > -57.5833 > 7.64904e-05 > 1 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > 2_S_23_4_1_3 > 13_R_12_15_16_14 > ZINC00556009-1008 $$$$ ZINC00556010 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.8723 7.6416 0.5140 C 0 0 0 0 0 0 2.2640 6.2891 0.1160 C 0 0 2 0 0 0 1.8656 6.3860 -0.8955 H 0 0 0 0 0 0 1.0801 5.9061 1.0318 C 0 0 0 0 0 0 0.4019 4.5840 0.6161 C 0 0 0 0 0 0 1.3969 3.5135 0.2555 C 0 0 0 0 0 0 2.7203 3.8102 0.0195 C 0 0 0 0 0 0 3.6628 2.3935 -0.3992 S 0 0 0 0 0 0 2.2562 1.3862 -0.2436 C 0 0 0 0 0 0 1.1519 2.1122 0.0874 C 0 0 0 0 0 0 -0.0946 1.3258 0.2147 C 0 0 0 0 0 0 -0.1490 0.0560 0.1784 N 0 0 0 0 0 0 1.1133 -0.7107 0.1560 C 0 0 1 0 0 0 0.9594 -1.5868 -0.4762 H 0 0 0 0 0 0 2.2468 0.0094 -0.4422 N 0 0 0 0 0 0 1.3937 -1.2344 1.5602 C 0 0 0 0 0 0 2.4469 -0.7356 2.3539 C 0 0 0 0 0 0 2.6250 -1.2625 3.6426 C 0 0 0 0 0 0 1.8403 -2.2254 4.1614 N 0 0 0 0 0 0 0.8300 -2.6932 3.4046 C 0 0 0 0 0 0 0.5683 -2.2327 2.1050 C 0 0 0 0 0 0 -1.2567 2.0453 0.3067 O 0 0 0 0 0 0 3.3292 5.1720 0.0904 C 0 0 0 0 0 0 3.2763 7.6147 1.5266 H 0 0 0 0 0 0 3.6827 7.9210 -0.1600 H 0 0 0 0 0 0 2.1259 8.4356 0.4754 H 0 0 0 0 0 0 0.3376 6.7042 1.0629 H 0 0 0 0 0 0 1.4541 5.7989 2.0511 H 0 0 0 0 0 0 -0.2483 4.7692 -0.2395 H 0 0 0 0 0 0 -0.2491 4.2496 1.4243 H 0 0 0 0 0 0 3.1230 -0.4927 -0.4346 H 0 0 0 0 0 0 3.1021 0.0456 2.0016 H 0 0 0 0 0 0 3.4205 -0.8992 4.2765 H 0 0 0 0 0 0 0.2107 -3.4579 3.8498 H 0 0 0 0 0 0 -0.2612 -2.6279 1.5377 H 0 0 0 0 0 0 -1.9193 1.3739 0.3409 H 0 0 0 0 0 0 4.0083 5.3226 -0.7498 H 0 0 0 0 0 0 3.9410 5.2271 0.9916 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 15 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 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 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00556010 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > -57.7727 > 5.5198e-05 > 1 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > 2_R_23_4_1_3 > 13_R_12_15_16_14 > ZINC00556010-1009 $$$$ ZINC00556030 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -4.3699 5.3510 0.1824 C 0 0 0 0 0 0 -3.3347 4.2509 0.4579 C 0 0 1 0 0 0 -3.3291 4.0579 1.5321 H 0 0 0 0 0 0 -3.7156 2.9242 -0.2364 C 0 0 0 0 0 0 -2.7312 1.7781 0.0767 C 0 0 0 0 0 0 -1.2940 2.2214 0.0221 C 0 0 0 0 0 0 -0.9506 3.5546 0.0181 C 0 0 0 0 0 0 0.7840 3.8020 -0.0316 S 0 0 0 0 0 0 1.0493 2.0854 -0.0566 C 0 0 0 0 0 0 -0.1246 1.3951 -0.0115 C 0 0 0 0 0 0 0.0209 -0.0770 -0.0118 C 0 0 0 0 0 0 1.1190 -0.6878 -0.2116 N 0 0 0 0 0 0 2.3074 0.1033 -0.6020 C 0 0 2 0 0 0 3.1852 -0.3752 -0.1654 H 0 0 0 0 0 0 2.3013 1.4804 -0.0912 N 0 0 0 0 0 0 2.4719 0.0916 -2.0968 C 0 0 0 0 0 0 2.0950 -0.7836 -3.0786 C 0 0 0 0 0 0 2.5507 -0.2367 -4.3105 C 0 0 0 0 0 0 3.1793 0.9331 -3.9914 C 0 0 0 0 0 0 3.1449 1.1460 -2.6475 O 0 0 0 0 0 0 -1.1043 -0.7974 0.2922 O 0 0 0 0 0 0 -1.9113 4.6970 0.0594 C 0 0 0 0 0 0 -4.4344 5.5803 -0.8818 H 0 0 0 0 0 0 -5.3628 5.0503 0.5182 H 0 0 0 0 0 0 -4.1122 6.2722 0.7061 H 0 0 0 0 0 0 -4.7280 2.6208 0.0322 H 0 0 0 0 0 0 -3.7235 3.0900 -1.3147 H 0 0 0 0 0 0 -2.9450 1.3843 1.0709 H 0 0 0 0 0 0 -2.9084 0.9571 -0.6186 H 0 0 0 0 0 0 3.0468 2.0457 -0.4739 H 0 0 0 0 0 0 1.5518 -1.7028 -2.9164 H 0 0 0 0 0 0 2.4335 -0.6466 -5.3032 H 0 0 0 0 0 0 3.6815 1.6972 -4.5672 H 0 0 0 0 0 0 -0.7891 -1.6869 0.2978 H 0 0 0 0 0 0 -1.5527 5.4626 0.7485 H 0 0 0 0 0 0 -1.9342 5.1605 -0.9276 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 30 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 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00556030 > 2_S_22_4_1_3 > 13_S_12_15_16_14 > -5.53554 > 0.000107545 > 1 > 2_S_22_4_1_3 > 13_S_12_15_16_14 > 2_S_22_4_1_3 > 13_S_12_15_16_14 > ZINC00556030-1010 $$$$ ZINC00556031 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -5.4261 -2.1075 -0.0253 C 0 0 0 0 0 0 -3.9734 -1.7034 -0.3156 C 0 0 2 0 0 0 -3.7942 -1.8423 -1.3832 H 0 0 0 0 0 0 -2.9703 -2.6078 0.4338 C 0 0 0 0 0 0 -1.4977 -2.2728 0.1151 C 0 0 0 0 0 0 -1.2358 -0.7904 0.0633 C 0 0 0 0 0 0 -2.2671 0.1206 0.0118 C 0 0 0 0 0 0 -1.7000 1.7764 -0.0724 S 0 0 0 0 0 0 -0.0502 1.2345 -0.0476 C 0 0 0 0 0 0 0.0326 -0.1240 0.0231 C 0 0 0 0 0 0 1.4122 -0.6605 0.0223 C 0 0 0 0 0 0 2.4541 0.0405 -0.1829 N 0 0 0 0 0 0 2.2897 1.4556 -0.5826 C 0 0 2 0 0 0 3.1102 2.0244 -0.1428 H 0 0 0 0 0 0 1.0553 2.0774 -0.0868 N 0 0 0 0 0 0 2.3867 1.5877 -2.0775 C 0 0 0 0 0 0 3.0049 0.8498 -3.0497 C 0 0 0 0 0 0 2.7333 1.4957 -4.2879 C 0 0 0 0 0 0 1.9716 2.5873 -3.9819 C 0 0 0 0 0 0 1.7551 2.6613 -2.6402 O 0 0 0 0 0 0 1.5481 -1.9912 0.3172 O 0 0 0 0 0 0 -3.7216 -0.2160 0.0091 C 0 0 0 0 0 0 -6.1256 -1.4867 -0.5860 H 0 0 0 0 0 0 -5.6101 -3.1447 -0.3072 H 0 0 0 0 0 0 -5.6646 -2.0038 1.0338 H 0 0 0 0 0 0 -3.1293 -2.4801 1.5056 H 0 0 0 0 0 0 -3.1605 -3.6605 0.2223 H 0 0 0 0 0 0 -1.2284 -2.7159 -0.8441 H 0 0 0 0 0 0 -0.8637 -2.7532 0.8601 H 0 0 0 0 0 0 0.8898 2.9925 -0.4831 H 0 0 0 0 0 0 3.5778 -0.0494 -2.8772 H 0 0 0 0 0 0 3.0540 1.1996 -5.2761 H 0 0 0 0 0 0 1.5219 3.3771 -4.5664 H 0 0 0 0 0 0 2.4841 -2.1121 0.3152 H 0 0 0 0 0 0 -4.1310 0.0212 0.9918 H 0 0 0 0 0 0 -4.2507 0.4172 -0.7042 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 30 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 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00556031 > 2_R_22_4_1_3 > 13_S_12_15_16_14 > -5.34407 > 9.5639e-05 > 1 > 2_R_22_4_1_3 > 13_S_12_15_16_14 > 2_R_22_4_1_3 > 13_S_12_15_16_14 > ZINC00556031-1011 $$$$ ZINC00556032 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 7.8047 3.4764 0.6946 C 0 0 0 0 0 0 6.3358 3.0448 0.8118 C 0 0 1 0 0 0 6.1021 2.9367 1.8724 H 0 0 0 0 0 0 5.3803 4.1175 0.2443 C 0 0 0 0 0 0 3.8905 3.7471 0.4042 C 0 0 0 0 0 0 3.6146 2.2983 0.0980 C 0 0 0 0 0 0 4.6346 1.3799 -0.0127 C 0 0 0 0 0 0 4.0509 -0.2390 -0.3425 S 0 0 0 0 0 0 2.4089 0.3264 -0.3218 C 0 0 0 0 0 0 2.3406 1.6658 -0.0796 C 0 0 0 0 0 0 0.9671 2.2147 -0.0220 C 0 0 0 0 0 0 -0.0895 1.5060 -0.0362 N 0 0 0 0 0 0 0.0427 0.0338 0.0321 C 0 0 1 0 0 0 -0.7582 -0.4016 -0.5672 H 0 0 0 0 0 0 1.2964 -0.4807 -0.5333 N 0 0 0 0 0 0 -0.1333 -0.4383 1.4490 C 0 0 0 0 0 0 -0.7955 0.0671 2.5344 C 0 0 0 0 0 0 -0.5940 -0.8529 3.6009 C 0 0 0 0 0 0 0.1738 -1.8590 3.0877 C 0 0 0 0 0 0 0.4595 -1.6252 1.7777 O 0 0 0 0 0 0 0.8572 3.5800 -0.0066 O 0 0 0 0 0 0 6.0895 1.6780 0.1392 C 0 0 0 0 0 0 7.9819 4.4164 1.2179 H 0 0 0 0 0 0 8.4691 2.7291 1.1296 H 0 0 0 0 0 0 8.0974 3.6156 -0.3467 H 0 0 0 0 0 0 5.5939 4.2379 -0.8188 H 0 0 0 0 0 0 5.5674 5.0890 0.7032 H 0 0 0 0 0 0 3.3000 4.3991 -0.2393 H 0 0 0 0 0 0 3.5749 3.9617 1.4256 H 0 0 0 0 0 0 1.4337 -1.4658 -0.3523 H 0 0 0 0 0 0 -1.3514 0.9929 2.5473 H 0 0 0 0 0 0 -0.9636 -0.7869 4.6139 H 0 0 0 0 0 0 0.5861 -2.7714 3.4944 H 0 0 0 0 0 0 -0.0766 3.7156 -0.0225 H 0 0 0 0 0 0 6.5757 0.8868 0.7113 H 0 0 0 0 0 0 6.5479 1.6663 -0.8504 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 30 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 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00556032 > 2_S_22_4_1_3 > 13_R_12_15_16_14 > -5.34407 > 0.000105827 > 1 > 2_S_22_4_1_3 > 13_R_12_15_16_14 > 2_S_22_4_1_3 > 13_R_12_15_16_14 > ZINC00556032-1012 $$$$ ZINC00556033 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.2619 5.7144 -8.4789 C 0 0 0 0 0 0 1.6990 5.7440 -7.0072 C 0 0 2 0 0 0 2.3499 6.6091 -6.8686 H 0 0 0 0 0 0 2.5260 4.4935 -6.6339 C 0 0 0 0 0 0 3.0395 4.5249 -5.1792 C 0 0 0 0 0 0 1.9922 5.0001 -4.2083 C 0 0 0 0 0 0 0.8459 5.6310 -4.6362 C 0 0 0 0 0 0 -0.1993 6.0991 -3.3092 S 0 0 0 0 0 0 0.9198 5.4272 -2.1630 C 0 0 0 0 0 0 2.0163 4.9034 -2.7795 C 0 0 0 0 0 0 3.0258 4.3264 -1.8651 C 0 0 0 0 0 0 2.8470 4.1563 -0.6169 N 0 0 0 0 0 0 1.5050 4.4220 -0.0521 C 0 0 1 0 0 0 1.6390 4.8141 0.9571 H 0 0 0 0 0 0 0.7409 5.4410 -0.7837 N 0 0 0 0 0 0 0.7215 3.1425 0.0511 C 0 0 0 0 0 0 1.0781 1.8277 0.1769 C 0 0 0 0 0 0 -0.1309 1.0797 0.2322 C 0 0 0 0 0 0 -1.1415 1.9939 0.1415 C 0 0 0 0 0 0 -0.6406 3.2550 0.0356 O 0 0 0 0 0 0 4.2441 4.0290 -2.4171 O 0 0 0 0 0 0 0.4926 5.9148 -6.0590 C 0 0 0 0 0 0 0.7108 6.6177 -8.7426 H 0 0 0 0 0 0 2.1234 5.6504 -9.1442 H 0 0 0 0 0 0 0.6176 4.8593 -8.6862 H 0 0 0 0 0 0 1.8943 3.6129 -6.7598 H 0 0 0 0 0 0 3.3669 4.3647 -7.3161 H 0 0 0 0 0 0 3.3963 3.5315 -4.9063 H 0 0 0 0 0 0 3.9058 5.1847 -5.1198 H 0 0 0 0 0 0 -0.2172 5.5153 -0.4703 H 0 0 0 0 0 0 2.0929 1.4604 0.2182 H 0 0 0 0 0 0 -0.2465 0.0097 0.3262 H 0 0 0 0 0 0 -2.2199 1.9236 0.1376 H 0 0 0 0 0 0 4.7467 3.7392 -1.6728 H 0 0 0 0 0 0 -0.3069 5.2346 -6.3552 H 0 0 0 0 0 0 0.0856 6.9227 -6.1495 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 30 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 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00556033 > 2_R_22_4_1_3 > 13_R_12_15_16_14 > -5.53554 > 6.68802e-05 > 1 > 2_R_22_4_1_3 > 13_R_12_15_16_14 > 2_R_22_4_1_3 > 13_R_12_15_16_14 > ZINC00556033-1013 $$$$ ZINC00558003 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.8678 -1.9363 0.2325 C 0 0 0 0 0 0 -4.7906 -0.8799 0.0994 C 0 0 0 0 0 0 -3.5535 -1.1995 -0.4890 C 0 0 0 0 0 0 -2.5595 -0.2120 -0.6158 C 0 0 0 0 0 0 -2.7800 1.1077 -0.1535 C 0 0 0 0 0 0 -4.0371 1.4303 0.4315 C 0 0 0 0 0 0 -5.0283 0.4318 0.5524 C 0 0 0 0 0 0 -4.3585 2.8256 0.9483 C 0 0 0 0 0 0 -1.6870 2.1304 -0.3211 C 0 0 0 0 0 0 -1.9271 3.2638 -0.7309 O 0 0 0 0 0 0 -0.4742 1.6924 0.0478 N 0 0 0 0 0 0 0.7882 2.3421 0.0085 C 0 0 0 0 0 0 0.9812 3.7231 -0.2448 C 0 0 0 0 0 0 2.2819 4.2813 -0.2561 C 0 0 0 0 0 0 3.3904 3.4379 -0.0072 C 0 0 0 0 0 0 3.2031 2.0666 0.2523 C 0 0 0 0 0 0 1.9063 1.5243 0.2619 C 0 0 0 0 0 0 1.7274 0.2056 0.5145 F 0 0 0 0 0 0 2.4813 5.7217 -0.5200 N 0 3 0 0 0 0 1.4921 6.4239 -0.6969 O 0 0 0 0 0 0 3.6314 6.1481 -0.5459 O 0 5 0 0 0 0 -6.4547 -1.7796 1.1379 H 0 0 0 0 0 0 -6.5404 -1.8963 -0.6246 H 0 0 0 0 0 0 -5.4334 -2.9351 0.2825 H 0 0 0 0 0 0 -3.3650 -2.1994 -0.8531 H 0 0 0 0 0 0 -1.6255 -0.4766 -1.0907 H 0 0 0 0 0 0 -5.9839 0.6738 0.9954 H 0 0 0 0 0 0 -4.4593 3.5236 0.1164 H 0 0 0 0 0 0 -5.2929 2.8401 1.5096 H 0 0 0 0 0 0 -3.5717 3.1887 1.6099 H 0 0 0 0 0 0 -0.4506 0.7341 0.3640 H 0 0 0 0 0 0 0.1438 4.3789 -0.4289 H 0 0 0 0 0 0 4.3919 3.8445 -0.0115 H 0 0 0 0 0 0 4.0524 1.4277 0.4452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00558003 > 10.2015 > 9.32585e-05 > 1 > ZINC00558003-1014 $$$$ ZINC00558005 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.0735 4.1205 0.8063 C 0 0 0 0 0 0 0.9379 3.1919 0.4291 C 0 0 0 0 0 0 1.1680 2.1051 -0.4339 C 0 0 0 0 0 0 0.1070 1.2510 -0.7865 C 0 0 0 0 0 0 -1.1980 1.4633 -0.2811 C 0 0 0 0 0 0 -1.4297 2.5707 0.5826 C 0 0 0 0 0 0 -0.3579 3.4221 0.9293 C 0 0 0 0 0 0 -2.8037 2.8747 1.1632 C 0 0 0 0 0 0 -2.2998 0.5241 -0.6955 C 0 0 0 0 0 0 -3.4084 0.9374 -1.0298 O 0 0 0 0 0 0 -1.9689 -0.7747 -0.6029 N 0 0 0 0 0 0 -2.7507 -1.9197 -0.9130 C 0 0 0 0 0 0 -2.3964 -3.1366 -0.2965 C 0 0 0 0 0 0 -3.1226 -4.3089 -0.5741 C 0 0 0 0 0 0 -4.2041 -4.2829 -1.4747 C 0 0 0 0 0 0 -4.5687 -3.0725 -2.1120 C 0 0 0 0 0 0 -3.8291 -1.9004 -1.8301 C 0 0 0 0 0 0 -5.6908 -3.0118 -3.0662 N 0 3 0 0 0 0 -5.6379 -2.1656 -3.9538 O 0 0 0 0 0 0 -6.6302 -3.7865 -2.9239 O 0 5 0 0 0 0 -4.8584 -5.4415 -1.7268 F 0 0 0 0 0 0 2.0972 4.9771 0.1324 H 0 0 0 0 0 0 1.9513 4.4883 1.8255 H 0 0 0 0 0 0 3.0348 3.6094 0.7467 H 0 0 0 0 0 0 2.1552 1.9284 -0.8365 H 0 0 0 0 0 0 0.3026 0.4366 -1.4693 H 0 0 0 0 0 0 -0.5307 4.2648 1.5838 H 0 0 0 0 0 0 -3.4777 3.2213 0.3789 H 0 0 0 0 0 0 -3.2389 1.9879 1.6246 H 0 0 0 0 0 0 -2.7540 3.6518 1.9260 H 0 0 0 0 0 0 -1.0627 -0.9356 -0.1927 H 0 0 0 0 0 0 -1.5715 -3.1830 0.4002 H 0 0 0 0 0 0 -2.8511 -5.2400 -0.0985 H 0 0 0 0 0 0 -4.1103 -0.9877 -2.3353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00558005 > 19.1935 > 6.6334e-05 > 1 > ZINC00558005-1015 $$$$ ZINC00558661 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.5676 -3.8012 1.0055 C 0 0 0 0 0 0 1.0217 -2.4932 0.4707 C 0 0 0 0 0 0 0.6335 -1.4690 1.3580 C 0 0 0 0 0 0 0.1436 -0.2482 0.8564 C 0 0 0 0 0 0 0.0276 -0.0539 -0.5340 C 0 0 0 0 0 0 0.3776 -1.0870 -1.4281 C 0 0 0 0 0 0 0.9074 -2.2962 -0.9208 C 0 0 0 0 0 0 0.2562 -0.7749 -2.8087 N 0 0 0 0 0 0 -0.1088 -1.5362 -3.8771 C 0 0 0 0 0 0 -0.6217 -3.1322 -3.8021 S 0 0 0 0 0 0 -0.0059 -0.7363 -4.9761 N 0 0 0 0 0 0 -0.2483 -0.9471 -6.2887 C 0 0 0 0 0 0 -0.6498 -1.9950 -6.7905 O 0 0 0 0 0 0 0.0113 0.2574 -7.2317 C 0 0 0 0 0 0 1.0704 -0.1545 -8.2750 C 0 0 0 0 0 0 -1.3033 0.6024 -7.9617 C 0 0 0 0 0 0 0.5120 1.5187 -6.4838 C 0 0 0 0 0 0 -0.4146 1.1430 -1.0287 O 0 0 0 0 0 0 1.2657 -4.6338 0.3687 H 0 0 0 0 0 0 2.6569 -3.7711 1.0373 H 0 0 0 0 0 0 1.1985 -3.9993 2.0122 H 0 0 0 0 0 0 0.7209 -1.6117 2.4256 H 0 0 0 0 0 0 -0.1316 0.5327 1.5494 H 0 0 0 0 0 0 1.2307 -3.0788 -1.5910 H 0 0 0 0 0 0 0.2711 0.2245 -2.9400 H 0 0 0 0 0 0 0.3255 0.1959 -4.8103 H 0 0 0 0 0 0 0.7446 -1.0178 -8.8583 H 0 0 0 0 0 0 1.2736 0.6521 -8.9798 H 0 0 0 0 0 0 2.0152 -0.4241 -7.8010 H 0 0 0 0 0 0 -2.0889 0.8840 -7.2593 H 0 0 0 0 0 0 -1.1699 1.4314 -8.6570 H 0 0 0 0 0 0 -1.6762 -0.2458 -8.5390 H 0 0 0 0 0 0 1.4601 1.3421 -5.9732 H 0 0 0 0 0 0 0.6808 2.3396 -7.1819 H 0 0 0 0 0 0 -0.2142 1.8751 -5.7513 H 0 0 0 0 0 0 -0.7296 1.7201 -0.3495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00558661 > -3.49319 > 7.66852e-05 > 1 > ZINC00558661-1016 $$$$ ZINC00561163 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3906 4.7641 0.2269 C 0 0 0 0 0 0 0.5729 3.5153 0.1384 C 0 0 0 0 0 0 0.9615 2.2054 0.1588 C 0 0 0 0 0 0 -0.2140 1.4161 0.0555 C 0 0 0 0 0 0 -1.3051 2.2423 -0.0372 C 0 0 0 0 0 0 -0.8138 3.5448 0.0216 N 0 0 0 0 0 0 -1.5921 4.7202 -0.0243 C 0 0 0 0 0 0 -2.2899 5.1444 1.1242 C 0 0 0 0 0 0 -3.0676 6.3183 1.0815 C 0 0 0 0 0 0 -3.1450 7.0662 -0.1111 C 0 0 0 0 0 0 -2.4478 6.6409 -1.2583 C 0 0 0 0 0 0 -1.6711 5.4668 -1.2166 C 0 0 0 0 0 0 -3.8928 8.2038 -0.1658 O 0 0 0 0 0 0 -2.7703 1.9384 -0.1757 C 0 0 0 0 0 0 -0.1954 -0.0544 0.0555 C 0 0 0 0 0 0 -1.2700 -0.7568 0.0081 N 0 0 0 0 0 0 -1.1386 -2.1040 0.0123 N 0 0 0 0 0 0 -2.1754 -2.9530 -0.0321 C 0 0 0 0 0 0 -3.3508 -2.5965 -0.0794 O 0 0 0 0 0 0 -1.8351 -4.4364 -0.0213 C 0 0 0 0 0 0 1.3256 5.3382 -0.6975 H 0 0 0 0 0 0 1.0482 5.3981 1.0452 H 0 0 0 0 0 0 2.4408 4.5314 0.4025 H 0 0 0 0 0 0 1.9800 1.8555 0.2448 H 0 0 0 0 0 0 -2.2261 4.5654 2.0338 H 0 0 0 0 0 0 -3.5980 6.6325 1.9680 H 0 0 0 0 0 0 -2.5105 7.2145 -2.1716 H 0 0 0 0 0 0 -1.1379 5.1358 -2.0956 H 0 0 0 0 0 0 -4.3445 8.4055 0.6389 H 0 0 0 0 0 0 -3.1600 1.5052 0.7455 H 0 0 0 0 0 0 -3.3657 2.8197 -0.4103 H 0 0 0 0 0 0 -2.9397 1.2171 -0.9754 H 0 0 0 0 0 0 0.7794 -0.5421 0.1007 H 0 0 0 0 0 0 -0.1959 -2.4576 0.0503 H 0 0 0 0 0 0 -1.2959 -4.6985 0.8887 H 0 0 0 0 0 0 -2.7471 -5.0329 -0.0602 H 0 0 0 0 0 0 -1.2227 -4.6946 -0.8848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00561163 > -1.90666 > 0.000116627 > 1 > ZINC00561163-1017 $$$$ ZINC00561361 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.8132 2.6829 2.6527 C 0 0 0 0 0 0 2.7904 1.5653 2.4002 C 0 0 0 0 0 0 2.5769 1.3180 0.8994 C 0 0 0 0 0 0 1.4736 1.8431 3.1120 C 0 0 0 0 0 0 0.6986 2.9739 2.7786 C 0 0 0 0 0 0 -0.5190 3.2228 3.4416 C 0 0 0 0 0 0 -0.9908 2.3447 4.4415 C 0 0 0 0 0 0 -0.2012 1.2217 4.7811 C 0 0 0 0 0 0 1.0165 0.9698 4.1201 C 0 0 0 0 0 0 -2.2757 2.6583 5.1225 C 0 0 0 0 0 0 -3.1862 1.8797 5.5631 N 0 0 0 0 0 0 -3.1587 0.5026 5.3400 C 0 0 0 0 0 0 -3.2431 -0.0373 4.0367 C 0 0 0 0 0 0 -3.2151 -1.4311 3.8426 C 0 0 0 0 0 0 -3.1218 -2.2957 4.9504 C 0 0 0 0 0 0 -3.0701 -1.7678 6.2610 C 0 0 0 0 0 0 -3.0841 -0.3692 6.4448 C 0 0 0 0 0 0 -2.9611 -2.6691 7.4527 C 0 0 0 0 0 0 -2.3227 -2.3601 8.4513 O 0 0 0 0 0 0 -3.6531 -3.7990 7.3915 N 0 0 0 0 0 0 3.4758 3.6385 2.2512 H 0 0 0 0 0 0 3.9879 2.8156 3.7210 H 0 0 0 0 0 0 4.7722 2.4501 2.1895 H 0 0 0 0 0 0 3.2072 0.6484 2.8200 H 0 0 0 0 0 0 1.8835 0.4922 0.7366 H 0 0 0 0 0 0 2.1694 2.1964 0.3987 H 0 0 0 0 0 0 3.5147 1.0618 0.4061 H 0 0 0 0 0 0 1.0357 3.6562 2.0121 H 0 0 0 0 0 0 -1.0969 4.0946 3.1703 H 0 0 0 0 0 0 -0.5222 0.5451 5.5599 H 0 0 0 0 0 0 1.5966 0.1016 4.3976 H 0 0 0 0 0 0 -2.4456 3.7305 5.2509 H 0 0 0 0 0 0 -3.3177 0.6178 3.1810 H 0 0 0 0 0 0 -3.2600 -1.8343 2.8416 H 0 0 0 0 0 0 -3.0796 -3.3622 4.7853 H 0 0 0 0 0 0 -3.0312 0.0367 7.4457 H 0 0 0 0 0 0 -4.2263 -3.9864 6.5869 H 0 0 0 0 0 0 -3.6290 -4.4094 8.1911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 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 > ZINC00561361 > -14.3789 > 0.000101481 > 1 > ZINC00561361-1018 $$$$ ZINC00561810 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.4847 2.8805 3.1271 C 0 0 0 0 0 0 -2.1300 2.4281 2.7037 C 0 0 0 0 0 0 -0.8889 2.5003 3.2736 C 0 0 0 0 0 0 -0.0104 1.8759 2.3473 C 0 0 0 0 0 0 -0.7601 1.4642 1.2777 C 0 0 0 0 0 0 -2.0639 1.8015 1.4929 O 0 0 0 0 0 0 -0.4708 0.7613 -0.0079 C 0 0 0 0 0 0 1.4359 1.7225 2.5438 C 0 0 0 0 0 0 2.1830 1.1466 1.6720 N 0 0 0 0 0 0 3.5062 1.0534 1.9458 N 0 0 0 0 0 0 4.4076 0.4992 1.1215 C 0 0 0 0 0 0 4.1415 0.0737 -0.0020 O 0 0 0 0 0 0 5.8214 0.5072 1.6250 C 0 0 0 0 0 0 6.1136 0.3175 2.9971 C 0 0 0 0 0 0 7.4497 0.3178 3.4444 C 0 0 0 0 0 0 8.5005 0.4965 2.5250 C 0 0 0 0 0 0 8.2181 0.6647 1.1571 C 0 0 0 0 0 0 6.8835 0.6654 0.7082 C 0 0 0 0 0 0 9.2430 0.8242 0.2737 O 0 0 0 0 0 0 -3.8962 3.5886 2.4078 H 0 0 0 0 0 0 -4.1685 2.0346 3.1973 H 0 0 0 0 0 0 -3.4484 3.3688 4.1008 H 0 0 0 0 0 0 -0.6500 2.9439 4.2288 H 0 0 0 0 0 0 -0.0397 -0.2223 0.1792 H 0 0 0 0 0 0 0.2413 1.3298 -0.6062 H 0 0 0 0 0 0 -1.3773 0.6269 -0.5979 H 0 0 0 0 0 0 1.8643 2.1182 3.4659 H 0 0 0 0 0 0 3.8161 1.4390 2.8231 H 0 0 0 0 0 0 5.3222 0.1549 3.7146 H 0 0 0 0 0 0 7.6729 0.1726 4.4914 H 0 0 0 0 0 0 9.5257 0.4940 2.8663 H 0 0 0 0 0 0 6.6584 0.7886 -0.3421 H 0 0 0 0 0 0 8.9586 0.8779 -0.6258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00561810 > 0.67246 > 8.20644e-05 > 1 > ZINC00561810-1019 $$$$ ZINC00561955 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.2700 -9.5036 0.1743 C 0 0 0 0 0 0 4.4551 -8.2597 0.0863 C 0 0 0 0 0 0 4.7424 -6.9302 0.2283 C 0 0 0 0 0 0 3.5106 -6.2528 0.0198 C 0 0 0 0 0 0 2.5545 -7.1996 -0.2343 C 0 0 0 0 0 0 3.1309 -8.4351 -0.1946 O 0 0 0 0 0 0 1.0908 -7.1709 -0.5302 C 0 0 0 0 0 0 3.3406 -4.7961 0.0766 C 0 0 0 0 0 0 2.2019 -4.2364 -0.1230 N 0 0 0 0 0 0 2.1479 -2.8850 -0.0493 N 0 0 0 0 0 0 1.0277 -2.1663 -0.2159 C 0 0 0 0 0 0 -0.0860 -2.6598 -0.3901 O 0 0 0 0 0 0 1.2002 -0.6791 -0.0872 C 0 0 0 0 0 0 0.1652 0.0993 0.4769 C 0 0 0 0 0 0 0.3016 1.4965 0.5960 C 0 0 0 0 0 0 1.4746 2.1290 0.1400 C 0 0 0 0 0 0 2.5038 1.3651 -0.4399 C 0 0 0 0 0 0 2.3672 -0.0321 -0.5595 C 0 0 0 0 0 0 1.6208 3.4794 0.2492 O 0 0 0 0 0 0 4.8886 -10.1590 0.9574 H 0 0 0 0 0 0 5.2403 -10.0507 -0.7681 H 0 0 0 0 0 0 6.3112 -9.2750 0.4009 H 0 0 0 0 0 0 5.7102 -6.5066 0.4523 H 0 0 0 0 0 0 0.8924 -6.6017 -1.4385 H 0 0 0 0 0 0 0.6953 -8.1771 -0.6680 H 0 0 0 0 0 0 0.5419 -6.7002 0.2855 H 0 0 0 0 0 0 4.2231 -4.1936 0.2969 H 0 0 0 0 0 0 3.0107 -2.4067 0.1534 H 0 0 0 0 0 0 -0.7401 -0.3821 0.8209 H 0 0 0 0 0 0 -0.5017 2.0694 1.0352 H 0 0 0 0 0 0 3.3964 1.8553 -0.8013 H 0 0 0 0 0 0 3.1601 -0.5939 -1.0307 H 0 0 0 0 0 0 0.8685 3.9128 0.6212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00561955 > 6.38568 > 3.84602e-05 > 1 > ZINC00561955-1020 $$$$ ZINC00562947 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.1087 9.0394 -3.4733 C 0 0 0 0 0 0 -4.3740 10.4036 -3.7034 C 0 0 0 0 0 0 -3.3325 11.3476 -3.6308 C 0 0 0 0 0 0 -2.0221 10.9278 -3.3272 C 0 0 0 0 0 0 -1.7571 9.5634 -3.0974 C 0 0 0 0 0 0 -2.7986 8.6149 -3.1704 C 0 0 0 0 0 0 -2.5082 7.1506 -2.9176 C 0 0 0 0 0 0 -1.9671 6.9273 -1.5880 N 0 0 0 0 0 0 -1.6112 5.6452 -1.1549 C 0 0 0 0 0 0 -1.1588 5.2611 0.0887 C 0 0 0 0 0 0 -0.8901 3.8535 0.1903 C 0 0 0 0 0 0 -1.1430 3.1934 -0.9862 C 0 0 0 0 0 0 -1.7056 4.2691 -2.2322 S 0 0 0 0 0 0 -0.9657 1.7292 -1.2205 C 0 0 0 0 0 0 -0.0972 1.0807 -0.1289 C 0 0 0 0 0 0 -0.4853 1.5862 1.2739 C 0 0 0 0 0 0 -0.3636 3.1197 1.4023 C 0 0 0 0 0 0 -0.9391 6.0989 1.2221 C 0 0 0 0 0 0 -0.7554 6.7664 2.1508 N 0 0 0 0 0 0 -3.6023 12.6648 -3.8551 O 0 0 0 0 0 0 -4.9156 8.3235 -3.5276 H 0 0 0 0 0 0 -5.3784 10.7271 -3.9347 H 0 0 0 0 0 0 -1.2128 11.6402 -3.2677 H 0 0 0 0 0 0 -0.7523 9.2410 -2.8648 H 0 0 0 0 0 0 -1.7970 6.8060 -3.6702 H 0 0 0 0 0 0 -3.4208 6.5660 -3.0451 H 0 0 0 0 0 0 -1.9899 7.7306 -0.9729 H 0 0 0 0 0 0 -0.5260 1.5527 -2.2029 H 0 0 0 0 0 0 -1.9475 1.2544 -1.2330 H 0 0 0 0 0 0 -0.1692 -0.0061 -0.1857 H 0 0 0 0 0 0 0.9493 1.3297 -0.3104 H 0 0 0 0 0 0 -1.5196 1.2977 1.4667 H 0 0 0 0 0 0 0.1152 1.0969 2.0416 H 0 0 0 0 0 0 0.6864 3.3780 1.5456 H 0 0 0 0 0 0 -0.8781 3.4420 2.3087 H 0 0 0 0 0 0 -2.8452 13.2237 -3.7786 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 36 1 0 0 0 M END > ZINC00562947 > 19.8875 > 0.000124679 > 1 > ZINC00562947-1021 $$$$ ZINC00562967 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.7359 2.8844 3.3662 C 0 0 0 0 0 0 -1.8989 2.1842 3.7404 C 0 0 0 0 0 0 -2.4559 1.2294 2.8685 C 0 0 0 0 0 0 -1.8519 0.9752 1.6229 C 0 0 0 0 0 0 -0.6806 1.6715 1.2425 C 0 0 0 0 0 0 -0.1281 2.6267 2.1215 C 0 0 0 0 0 0 0.0079 1.3853 -0.0816 C 0 0 0 0 0 0 -0.8793 1.5245 -1.2296 N 0 0 0 0 0 0 -0.4201 1.2349 -2.5204 C 0 0 0 0 0 0 -0.9613 1.6246 -3.7267 C 0 0 0 0 0 0 -0.2228 1.1522 -4.8645 C 0 0 0 0 0 0 0.8715 0.4095 -4.4976 C 0 0 0 0 0 0 1.0190 0.2708 -2.7702 S 0 0 0 0 0 0 1.8455 -0.2294 -5.4323 C 0 0 0 0 0 0 1.2911 -0.3057 -6.8651 C 0 0 0 0 0 0 0.5956 1.0081 -7.2706 C 0 0 0 0 0 0 -0.5624 1.3797 -6.3199 C 0 0 0 0 0 0 -2.1330 2.4121 -3.9319 C 0 0 0 0 0 0 -3.0787 3.0557 -4.1108 N 0 0 0 0 0 0 -2.4113 0.0631 0.7792 O 0 0 0 0 0 0 -0.3083 3.6170 4.0357 H 0 0 0 0 0 0 -2.3659 2.3785 4.6948 H 0 0 0 0 0 0 -3.3503 0.6936 3.1518 H 0 0 0 0 0 0 0.7675 3.1643 1.8465 H 0 0 0 0 0 0 0.4001 0.3682 -0.0318 H 0 0 0 0 0 0 0.8645 2.0501 -0.2048 H 0 0 0 0 0 0 -1.6153 2.2125 -1.1077 H 0 0 0 0 0 0 2.1107 -1.2271 -5.0801 H 0 0 0 0 0 0 2.7678 0.3527 -5.4305 H 0 0 0 0 0 0 0.5631 -1.1162 -6.9238 H 0 0 0 0 0 0 2.0884 -0.5572 -7.5653 H 0 0 0 0 0 0 0.2342 0.9535 -8.2981 H 0 0 0 0 0 0 1.3378 1.8074 -7.2512 H 0 0 0 0 0 0 -1.4356 0.7794 -6.5790 H 0 0 0 0 0 0 -0.8484 2.4173 -6.4976 H 0 0 0 0 0 0 -1.9994 0.1301 -0.0764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 36 1 0 0 0 M END > ZINC00562967 > 27.5565 > 9.00856e-05 > 1 > ZINC00562967-1022 $$$$ ZINC00562973 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.6638 7.4752 0.4695 C 0 0 0 0 0 0 -0.3691 8.1754 0.0907 C 0 0 0 0 0 0 -0.3676 9.5774 -0.0487 C 0 0 0 0 0 0 0.8169 10.2534 -0.3838 C 0 0 0 0 0 0 2.0028 9.5289 -0.5937 C 0 0 0 0 0 0 2.0273 8.1216 -0.4707 C 0 0 0 0 0 0 0.8302 7.4434 -0.1004 C 0 0 0 0 0 0 0.7725 6.0336 0.0279 N 0 0 0 0 0 0 1.3027 5.3166 1.0297 C 0 0 0 0 0 0 1.9520 5.7957 1.9564 O 0 0 0 0 0 0 0.9938 3.8482 0.9913 C 0 0 0 0 0 0 0.9199 3.1481 -0.2350 C 0 0 0 0 0 0 0.6478 1.7670 -0.2463 C 0 0 0 0 0 0 0.4570 1.0758 0.9658 C 0 0 0 0 0 0 0.5430 1.7538 2.2040 C 0 0 0 0 0 0 0.8172 3.1413 2.2015 C 0 0 0 0 0 0 0.3498 1.0253 3.4753 N 0 3 0 0 0 0 0.1458 -0.1837 3.4235 O 0 0 0 0 0 0 0.3951 1.6623 4.5226 O 0 5 0 0 0 0 3.3449 7.3918 -0.7517 C 0 0 0 0 0 0 3.8583 7.6675 -2.1748 C 0 0 0 0 0 0 4.4069 7.7318 0.3051 C 0 0 0 0 0 0 -1.5356 6.9190 1.3988 H 0 0 0 0 0 0 -2.4744 8.1888 0.6192 H 0 0 0 0 0 0 -1.9683 6.7814 -0.3139 H 0 0 0 0 0 0 -1.2735 10.1449 0.1078 H 0 0 0 0 0 0 0.8166 11.3292 -0.4827 H 0 0 0 0 0 0 2.9025 10.0655 -0.8554 H 0 0 0 0 0 0 0.1402 5.5464 -0.5839 H 0 0 0 0 0 0 1.0866 3.6579 -1.1736 H 0 0 0 0 0 0 0.5929 1.2331 -1.1846 H 0 0 0 0 0 0 0.2509 0.0149 0.9449 H 0 0 0 0 0 0 0.8952 3.6739 3.1401 H 0 0 0 0 0 0 3.1872 6.3170 -0.7015 H 0 0 0 0 0 0 4.1041 8.7185 -2.3257 H 0 0 0 0 0 0 4.7584 7.0890 -2.3840 H 0 0 0 0 0 0 3.1102 7.3913 -2.9184 H 0 0 0 0 0 0 4.6586 8.7922 0.3015 H 0 0 0 0 0 0 4.0511 7.4808 1.3054 H 0 0 0 0 0 0 5.3262 7.1713 0.1355 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 20 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 22 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00562973 > 15.4291 > 4.9452e-05 > 1 > ZINC00562973-1023 $$$$ ZINC00563049 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.0010 0.8765 -0.6018 C 0 0 0 0 0 0 -7.2821 0.6063 0.7244 C 0 0 0 0 0 0 -6.1312 -0.3689 0.5600 C 0 0 0 0 0 0 -6.3578 -1.7540 0.6837 C 0 0 0 0 0 0 -5.2900 -2.6589 0.5295 C 0 0 0 0 0 0 -3.9905 -2.1873 0.2513 C 0 0 0 0 0 0 -3.7271 -0.8032 0.1202 C 0 0 0 0 0 0 -4.8285 0.0899 0.2785 C 0 0 0 0 0 0 -4.3089 1.3571 0.0934 N 0 0 0 0 0 0 -4.8405 2.2136 0.1232 H 0 0 0 0 0 0 -2.9491 1.3085 -0.1700 C 0 0 0 0 0 0 -2.5608 -0.0070 -0.1524 C 0 0 0 0 0 0 -1.2240 -0.5816 -0.3932 C 0 0 0 0 0 0 -0.1563 -0.1056 -1.0737 C 0 0 0 0 0 0 -0.0035 1.0969 -1.8704 C 0 0 0 0 0 0 -0.8119 1.9884 -2.1248 O 0 0 0 0 0 0 1.2668 1.0393 -2.3168 N 0 0 0 0 0 0 1.9362 -0.0710 -1.9037 C 0 0 0 0 0 0 3.4982 -0.5552 -2.2073 S 0 0 0 0 0 0 1.0523 -0.7526 -1.1590 N 0 0 0 0 0 0 1.8780 2.0624 -3.1754 C 0 0 0 0 0 0 -7.3201 1.3013 -1.3400 H 0 0 0 0 0 0 -8.4123 -0.0430 -1.0194 H 0 0 0 0 0 0 -8.8247 1.5772 -0.4643 H 0 0 0 0 0 0 -7.9883 0.2066 1.4534 H 0 0 0 0 0 0 -6.9106 1.5406 1.1465 H 0 0 0 0 0 0 -7.3506 -2.1268 0.8939 H 0 0 0 0 0 0 -5.4704 -3.7207 0.6234 H 0 0 0 0 0 0 -3.1834 -2.8929 0.1324 H 0 0 0 0 0 0 -2.3880 2.2179 -0.3351 H 0 0 0 0 0 0 -1.0799 -1.5242 0.1136 H 0 0 0 0 0 0 1.2631 -1.6306 -0.7118 H 0 0 0 0 0 0 2.7555 2.4949 -2.6927 H 0 0 0 0 0 0 2.1912 1.6281 -4.1258 H 0 0 0 0 0 0 1.1940 2.8818 -3.4016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00563049 > 24.3147 > 8.05203e-05 > 1 > ZINC00563049-1024 $$$$ ZINC00563784 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.9522 -0.3084 -2.1864 C 0 0 0 0 0 0 -0.3797 -0.8136 -0.9008 C 0 0 0 0 0 0 -0.1588 -2.0942 -0.4782 C 0 0 0 0 0 0 0.4135 -2.0165 0.8187 C 0 0 0 0 0 0 0.5300 -0.6988 1.1819 C 0 0 0 0 0 0 0.0424 0.0454 0.1098 N 0 0 0 0 0 0 -0.0162 1.4528 0.0448 C 0 0 0 0 0 0 1.1589 2.1897 -0.2501 C 0 0 0 0 0 0 1.1209 3.6012 -0.3206 C 0 0 0 0 0 0 -0.1117 4.2335 -0.0899 C 0 0 0 0 0 0 -1.2549 3.5153 0.1975 C 0 0 0 0 0 0 -1.2453 2.1136 0.2744 C 0 0 0 0 0 0 -2.2954 4.3686 0.3745 O 0 0 0 0 0 0 -1.7691 5.6585 0.1947 C 0 0 0 0 0 0 -0.3994 5.5592 -0.1017 O 0 0 0 0 0 0 1.0543 -0.0590 2.4366 C 0 0 0 0 0 0 0.8001 -3.2026 1.5973 C 0 0 0 0 0 0 1.3495 -3.1173 2.7555 N 0 0 0 0 0 0 1.6650 -4.2729 3.3857 N 0 0 0 0 0 0 2.2393 -4.3279 4.5961 C 0 0 0 0 0 0 2.5387 -3.3362 5.2576 O 0 0 0 0 0 0 2.5205 -5.7181 5.1481 C 0 0 0 0 0 0 -0.2662 0.3850 -2.6737 H 0 0 0 0 0 0 -1.1433 -1.1292 -2.8777 H 0 0 0 0 0 0 -1.8954 0.2106 -2.0153 H 0 0 0 0 0 0 -0.3806 -2.9874 -1.0439 H 0 0 0 0 0 0 2.0880 1.6652 -0.4199 H 0 0 0 0 0 0 2.0072 4.1765 -0.5429 H 0 0 0 0 0 0 -2.1431 1.5591 0.5026 H 0 0 0 0 0 0 -1.9043 6.2391 1.1081 H 0 0 0 0 0 0 -2.2868 6.1543 -0.6273 H 0 0 0 0 0 0 0.5935 -0.5064 3.3175 H 0 0 0 0 0 0 2.1313 -0.2052 2.5192 H 0 0 0 0 0 0 0.8573 1.0112 2.4818 H 0 0 0 0 0 0 0.6044 -4.1789 1.1516 H 0 0 0 0 0 0 1.4425 -5.1225 2.8918 H 0 0 0 0 0 0 3.1985 -6.2610 4.4900 H 0 0 0 0 0 0 2.9858 -5.6463 6.1317 H 0 0 0 0 0 0 1.5946 -6.2835 5.2503 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 17 1 0 0 0 5 6 1 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 27 1 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 11 13 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 32 1 0 0 0 16 33 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 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00563784 > 14.7146 > 6.74046e-05 > 1 > ZINC00563784-1025 $$$$ ZINC00565333 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2535 1.0200 -0.7895 C 0 0 0 0 0 0 -1.0179 1.8458 -0.4961 C 0 0 0 0 0 0 -1.1500 3.1089 0.1336 C 0 0 0 0 0 0 -0.0146 3.9011 0.4284 C 0 0 0 0 0 0 1.2550 3.3969 0.0688 C 0 0 0 0 0 0 1.3736 2.1518 -0.5413 C 0 0 0 0 0 0 0.2604 1.3490 -0.8380 C 0 0 0 0 0 0 2.7206 1.8711 -0.7683 N 0 0 0 0 0 0 3.4896 2.8645 -0.3188 C 0 0 0 0 0 0 4.7169 2.8438 -0.2682 O 0 0 0 0 0 0 2.6287 4.0242 0.2392 C 0 0 1 0 0 0 2.7453 5.3564 -0.5473 C 0 0 0 0 0 0 4.1667 5.8097 -0.9094 C 0 0 0 0 0 0 4.8392 6.3745 -0.0472 O 0 0 0 0 0 0 4.7046 5.5878 -2.2559 C 0 0 0 0 0 0 5.9414 5.9346 -2.7372 C 0 0 0 0 0 0 6.1374 5.5590 -4.0996 C 0 0 0 0 0 0 5.0466 4.9284 -4.6400 C 0 0 0 0 0 0 3.7529 4.7785 -3.4813 S 0 0 0 0 0 0 2.9645 4.2204 1.6011 O 0 0 0 0 0 0 -0.1811 5.2437 1.1149 C 0 0 0 0 0 0 -2.5383 0.4444 0.0915 H 0 0 0 0 0 0 -3.0908 1.6614 -1.0662 H 0 0 0 0 0 0 -2.0768 0.3255 -1.6114 H 0 0 0 0 0 0 -2.1340 3.4697 0.3980 H 0 0 0 0 0 0 0.3773 0.3831 -1.3077 H 0 0 0 0 0 0 3.0635 0.9962 -1.1289 H 0 0 0 0 0 0 2.1577 5.2822 -1.4597 H 0 0 0 0 0 0 2.2781 6.1550 0.0266 H 0 0 0 0 0 0 6.7018 6.4376 -2.1562 H 0 0 0 0 0 0 7.0605 5.7611 -4.6245 H 0 0 0 0 0 0 4.9249 4.5402 -5.6416 H 0 0 0 0 0 0 3.9084 4.3158 1.6338 H 0 0 0 0 0 0 -0.0907 6.0549 0.3931 H 0 0 0 0 0 0 -1.1583 5.3213 1.5918 H 0 0 0 0 0 0 0.5734 5.3812 1.8898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00565333 > 11_R_20_9_5_12 > 15.4 > 7.1467e-05 > 1 > 11_R_20_9_5_12 > 11_R_20_9_5_12 > ZINC00565333-1026 $$$$ ZINC00565335 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1251 0.2596 -0.8436 C 0 0 0 0 0 0 -0.0556 1.7379 -0.5204 C 0 0 0 0 0 0 1.0995 2.2661 0.1092 C 0 0 0 0 0 0 1.1922 3.6413 0.4314 C 0 0 0 0 0 0 0.1000 4.4734 0.0994 C 0 0 0 0 0 0 -1.0325 3.9426 -0.5107 C 0 0 0 0 0 0 -1.1457 2.5809 -0.8345 C 0 0 0 0 0 0 -1.9722 4.9539 -0.7079 N 0 0 0 0 0 0 -1.5162 6.1168 -0.2389 C 0 0 0 0 0 0 -2.1688 7.1546 -0.1606 O 0 0 0 0 0 0 -0.0729 5.9696 0.3022 C 0 0 2 0 0 0 0.9988 6.7753 -0.4782 C 0 0 0 0 0 0 0.6471 8.2332 -0.8071 C 0 0 0 0 0 0 0.7904 9.0831 0.0715 O 0 0 0 0 0 0 0.1657 8.6059 -2.1416 C 0 0 0 0 0 0 -0.1826 9.8531 -2.5940 C 0 0 0 0 0 0 -0.6186 9.8543 -3.9526 C 0 0 0 0 0 0 -0.5985 8.6059 -4.5190 C 0 0 0 0 0 0 -0.0457 7.3980 -3.3901 S 0 0 0 0 0 0 -0.0658 6.3304 1.6719 O 0 0 0 0 0 0 2.4335 4.1801 1.1172 C 0 0 0 0 0 0 -0.4616 -0.3001 0.0295 H 0 0 0 0 0 0 -0.8186 0.0680 -1.6628 H 0 0 0 0 0 0 0.8544 -0.1187 -1.1375 H 0 0 0 0 0 0 1.9202 1.6060 0.3522 H 0 0 0 0 0 0 -2.0371 2.1903 -1.3036 H 0 0 0 0 0 0 -2.9016 4.8016 -1.0628 H 0 0 0 0 0 0 1.9294 6.7775 0.0868 H 0 0 0 0 0 0 1.2306 6.2531 -1.4038 H 0 0 0 0 0 0 -0.1404 10.7520 -1.9948 H 0 0 0 0 0 0 -0.9287 10.7591 -4.4560 H 0 0 0 0 0 0 -0.8773 8.3214 -5.5239 H 0 0 0 0 0 0 -0.4726 7.1863 1.7261 H 0 0 0 0 0 0 3.0738 4.6923 0.3995 H 0 0 0 0 0 0 2.1681 4.8807 1.9092 H 0 0 0 0 0 0 3.0106 3.3747 1.5721 H 0 0 0 0 0 0 1 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 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 27 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 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 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00565335 > 11_S_20_9_5_12 > 15.4 > 0.000140952 > 1 > 11_S_20_9_5_12 > 11_S_20_9_5_12 > ZINC00565335-1027 $$$$ ZINC00565630 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.9311 2.2632 -0.0134 C 0 0 0 0 0 0 0.1719 1.4084 -0.8553 O 0 0 0 0 0 0 0.1347 0.0650 -0.5520 C 0 0 0 0 0 0 0.8110 -0.5259 0.5439 C 0 0 0 0 0 0 0.7161 -1.9121 0.7775 C 0 0 0 0 0 0 -0.0495 -2.7342 -0.0786 C 0 0 0 0 0 0 -0.7298 -2.1443 -1.1627 C 0 0 0 0 0 0 -0.6345 -0.7588 -1.3969 C 0 0 0 0 0 0 -0.1774 -4.2358 0.1535 C 0 0 1 0 0 0 -0.2791 -4.6970 -0.8305 H 0 0 0 0 0 0 1.0270 -4.8436 0.7366 N 0 0 0 0 0 0 1.0209 -5.0343 2.1138 C 0 0 0 0 0 0 -0.1071 -5.0344 2.8779 C 0 0 0 0 0 0 0.1289 -5.2472 4.2761 C 0 0 0 0 0 0 1.4751 -5.3989 4.5255 C 0 0 0 0 0 0 2.4463 -5.2944 3.0715 S 0 0 0 0 0 0 2.0846 -5.6170 5.8706 C 0 0 0 0 0 0 1.1123 -5.2324 6.9987 C 0 0 0 0 0 0 -0.3039 -5.7760 6.7277 C 0 0 0 0 0 0 -0.8894 -5.2771 5.3884 C 0 0 0 0 0 0 -1.3634 -4.7991 2.1325 C 0 0 0 0 0 0 -1.4240 -4.4985 0.8987 N 0 0 0 0 0 0 -2.5272 -4.9649 2.8353 O 0 0 0 0 0 0 0.5529 2.2531 1.0097 H 0 0 0 0 0 0 1.9863 1.9870 -0.0126 H 0 0 0 0 0 0 0.8588 3.2866 -0.3811 H 0 0 0 0 0 0 1.4075 0.0619 1.2240 H 0 0 0 0 0 0 1.2305 -2.3406 1.6241 H 0 0 0 0 0 0 -1.3333 -2.7579 -1.8153 H 0 0 0 0 0 0 -1.1604 -0.3195 -2.2318 H 0 0 0 0 0 0 1.8918 -4.6824 0.2401 H 0 0 0 0 0 0 2.3573 -6.6685 5.9671 H 0 0 0 0 0 0 3.0104 -5.0480 5.9639 H 0 0 0 0 0 0 1.4885 -5.5882 7.9584 H 0 0 0 0 0 0 1.0600 -4.1451 7.0712 H 0 0 0 0 0 0 -0.2479 -6.8651 6.6992 H 0 0 0 0 0 0 -0.9791 -5.5282 7.5473 H 0 0 0 0 0 0 -1.2932 -4.2736 5.5267 H 0 0 0 0 0 0 -1.7362 -5.9095 5.1215 H 0 0 0 0 0 0 -3.1892 -4.7853 2.1867 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 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565630 > 9_S_22_11_6_10 > -4.51583 > 0.000114296 > 1 > 9_S_22_11_6_10 > 9_S_22_11_6_10 > ZINC00565630-1028 $$$$ ZINC00565631 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.1901 2.0418 6.1215 C 0 0 0 0 0 0 6.0796 0.9123 5.2684 O 0 0 0 0 0 0 5.4199 1.0672 4.0688 C 0 0 0 0 0 0 5.3151 -0.0715 3.2466 C 0 0 0 0 0 0 4.6575 -0.0058 2.0030 C 0 0 0 0 0 0 4.0958 1.2064 1.5544 C 0 0 0 0 0 0 4.1899 2.3498 2.3786 C 0 0 0 0 0 0 4.8472 2.2841 3.6231 C 0 0 0 0 0 0 3.3843 1.2427 0.2058 C 0 0 2 0 0 0 3.9178 0.5496 -0.4469 H 0 0 0 0 0 0 3.4686 2.5449 -0.4712 N 0 0 0 0 0 0 2.3833 3.3984 -0.3062 C 0 0 0 0 0 0 1.1542 2.9914 0.1175 C 0 0 0 0 0 0 0.1893 4.0452 0.2254 C 0 0 0 0 0 0 0.7395 5.2510 -0.1491 C 0 0 0 0 0 0 2.4187 5.1052 -0.6276 S 0 0 0 0 0 0 0.0197 6.5590 -0.1695 C 0 0 0 0 0 0 -1.5060 6.3671 -0.1135 C 0 0 0 0 0 0 -1.9031 5.3039 0.9295 C 0 0 0 0 0 0 -1.2513 3.9315 0.6545 C 0 0 0 0 0 0 1.0367 1.5422 0.3884 C 0 0 0 0 0 0 2.0117 0.7264 0.3759 N 0 0 0 0 0 0 -0.2297 1.0677 0.6071 O 0 0 0 0 0 0 6.7458 2.8495 5.6433 H 0 0 0 0 0 0 5.2090 2.4081 6.4267 H 0 0 0 0 0 0 6.7314 1.7591 7.0242 H 0 0 0 0 0 0 5.7415 -1.0069 3.5780 H 0 0 0 0 0 0 4.5776 -0.8923 1.3912 H 0 0 0 0 0 0 3.7517 3.2844 2.0634 H 0 0 0 0 0 0 4.8945 3.1828 4.2181 H 0 0 0 0 0 0 4.3982 2.9108 -0.6206 H 0 0 0 0 0 0 0.3433 7.1513 0.6870 H 0 0 0 0 0 0 0.2930 7.1278 -1.0591 H 0 0 0 0 0 0 -1.9986 7.3179 0.0924 H 0 0 0 0 0 0 -1.8608 6.0416 -1.0925 H 0 0 0 0 0 0 -1.5814 5.6540 1.9113 H 0 0 0 0 0 0 -2.9871 5.1993 0.9838 H 0 0 0 0 0 0 -1.3403 3.3101 1.5461 H 0 0 0 0 0 0 -1.8145 3.4201 -0.1268 H 0 0 0 0 0 0 -0.0868 0.1430 0.7322 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 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565631 > 9_R_22_11_6_10 > -4.6676 > 8.84243e-05 > 1 > 9_R_22_11_6_10 > 9_R_22_11_6_10 > ZINC00565631-1029 $$$$ ZINC00565638 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9284 1.5582 -0.3995 C 0 0 0 0 0 0 -0.1075 0.9042 0.2913 C 0 0 0 0 0 0 -1.1825 1.6493 0.8086 C 0 0 0 0 0 0 -1.2242 3.0465 0.6402 C 0 0 0 0 0 0 -0.1745 3.7233 -0.0350 C 0 0 0 0 0 0 0.8946 2.9570 -0.5605 C 0 0 0 0 0 0 -0.1941 5.2530 -0.1700 C 0 0 1 0 0 0 -0.2786 5.6367 0.8484 H 0 0 0 0 0 0 1.0450 5.8470 -0.6947 N 0 0 0 0 0 0 1.0888 6.0287 -2.0724 C 0 0 0 0 0 0 -0.0201 6.1102 -2.8602 C 0 0 0 0 0 0 0.2606 6.2951 -4.2538 C 0 0 0 0 0 0 1.6197 6.3444 -4.4744 C 0 0 0 0 0 0 2.5498 6.1786 -2.9990 S 0 0 0 0 0 0 2.2722 6.5065 -5.8072 C 0 0 0 0 0 0 1.2983 6.1857 -6.9538 C 0 0 0 0 0 0 -0.0789 6.8353 -6.7176 C 0 0 0 0 0 0 -0.7287 6.3925 -5.3883 C 0 0 0 0 0 0 -1.3063 5.9798 -2.1376 C 0 0 0 0 0 0 -1.4112 5.6667 -0.9069 N 0 0 0 0 0 0 -2.4355 6.2779 -2.8543 O 0 0 0 0 0 0 -2.3055 3.7263 1.1201 O 0 0 0 0 0 0 1.7515 0.9875 -0.8050 H 0 0 0 0 0 0 -0.0838 -0.1681 0.4185 H 0 0 0 0 0 0 -1.9858 1.1471 1.3278 H 0 0 0 0 0 0 1.7030 3.4317 -1.0949 H 0 0 0 0 0 0 1.8883 5.6711 -0.1666 H 0 0 0 0 0 0 2.6240 7.5342 -5.9044 H 0 0 0 0 0 0 3.1550 5.8699 -5.8769 H 0 0 0 0 0 0 1.7204 6.5047 -7.9073 H 0 0 0 0 0 0 1.1669 5.1048 -7.0202 H 0 0 0 0 0 0 0.0574 7.9174 -6.6954 H 0 0 0 0 0 0 -0.7529 6.6314 -7.5503 H 0 0 0 0 0 0 -1.2036 5.4210 -5.5290 H 0 0 0 0 0 0 -1.5311 7.0888 -5.1447 H 0 0 0 0 0 0 -3.1291 6.1642 -2.2249 H 0 0 0 0 0 0 -2.3840 4.5645 0.6789 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 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 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 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 18 34 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 22 37 1 0 0 0 M END > ZINC00565638 > 7_S_20_9_5_8 > 7.0112 > 9.9068e-05 > 1 > 7_S_20_9_5_8 > 7_S_20_9_5_8 > ZINC00565638-1030 $$$$ ZINC00565639 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 3.5238 2.9515 0.2851 C 0 0 0 0 0 0 3.3083 2.0532 1.3456 C 0 0 0 0 0 0 2.3415 1.0397 1.2182 C 0 0 0 0 0 0 1.5910 0.9193 0.0331 C 0 0 0 0 0 0 1.8128 1.8047 -1.0544 C 0 0 0 0 0 0 2.7817 2.8271 -0.9056 C 0 0 0 0 0 0 1.0322 1.6379 -2.3667 C 0 0 2 0 0 0 1.2212 0.6133 -2.6924 H 0 0 0 0 0 0 1.4984 2.4793 -3.4799 N 0 0 0 0 0 0 0.8687 3.7128 -3.6049 C 0 0 0 0 0 0 -0.3593 3.9891 -3.0835 C 0 0 0 0 0 0 -0.8138 5.3262 -3.3239 C 0 0 0 0 0 0 0.1131 6.0320 -4.0588 C 0 0 0 0 0 0 1.5275 5.0765 -4.4555 S 0 0 0 0 0 0 -0.0341 7.4514 -4.4982 C 0 0 0 0 0 0 -1.4928 7.9297 -4.3917 C 0 0 0 0 0 0 -2.1401 7.4779 -3.0677 C 0 0 0 0 0 0 -2.1187 5.9442 -2.8912 C 0 0 0 0 0 0 -1.0008 2.8623 -2.3699 C 0 0 0 0 0 0 -0.4198 1.7616 -2.0965 N 0 0 0 0 0 0 -2.3265 3.0218 -2.0605 O 0 0 0 0 0 0 0.6340 -0.0511 -0.0335 O 0 0 0 0 0 0 4.2604 3.7360 0.3831 H 0 0 0 0 0 0 3.8770 2.1444 2.2593 H 0 0 0 0 0 0 2.1654 0.3570 2.0367 H 0 0 0 0 0 0 2.9686 3.5302 -1.7024 H 0 0 0 0 0 0 2.4571 2.3517 -3.7726 H 0 0 0 0 0 0 0.6009 8.0800 -3.8729 H 0 0 0 0 0 0 0.3253 7.5706 -5.5210 H 0 0 0 0 0 0 -1.5432 9.0136 -4.5000 H 0 0 0 0 0 0 -2.0671 7.5101 -5.2189 H 0 0 0 0 0 0 -1.5861 7.9330 -2.2455 H 0 0 0 0 0 0 -3.1622 7.8496 -2.9887 H 0 0 0 0 0 0 -2.3338 5.7017 -1.8500 H 0 0 0 0 0 0 -2.9290 5.5076 -3.4760 H 0 0 0 0 0 0 -2.5552 2.2020 -1.6533 H 0 0 0 0 0 0 -0.0005 0.1649 -0.7076 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 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 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 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 18 34 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 22 37 1 0 0 0 M END > ZINC00565639 > 7_R_20_9_5_8 > 6.82131 > 0.000105893 > 1 > 7_R_20_9_5_8 > 7_R_20_9_5_8 > ZINC00565639-1031 $$$$ ZINC00565640 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.0352 5.5116 -4.2624 C 0 0 0 0 0 0 -0.4508 6.7900 -4.3531 C 0 0 0 0 0 0 -1.1123 7.8209 -5.0452 C 0 0 0 0 0 0 -2.3627 7.5739 -5.6451 C 0 0 0 0 0 0 -2.9453 6.2944 -5.5537 C 0 0 0 0 0 0 -2.2855 5.2516 -4.8695 C 0 0 0 0 0 0 -2.9512 3.8818 -4.7847 C 0 0 1 0 0 0 -3.4699 3.7286 -5.7326 H 0 0 0 0 0 0 -1.9988 2.7668 -4.6881 N 0 0 0 0 0 0 -1.7349 2.2895 -3.4090 C 0 0 0 0 0 0 -2.5352 2.5189 -2.3304 C 0 0 0 0 0 0 -2.0622 1.9320 -1.1108 C 0 0 0 0 0 0 -0.8768 1.2622 -1.3201 C 0 0 0 0 0 0 -0.3458 1.3359 -2.9877 S 0 0 0 0 0 0 -0.0902 0.5507 -0.2697 C 0 0 0 0 0 0 -0.5058 0.9950 1.1430 C 0 0 0 0 0 0 -2.0391 1.0625 1.2810 C 0 0 0 0 0 0 -2.6896 2.0195 0.2581 C 0 0 0 0 0 0 -3.7324 3.3428 -2.6086 C 0 0 0 0 0 0 -3.9720 3.9141 -3.7191 N 0 0 0 0 0 0 -4.6500 3.4421 -1.5966 O 0 0 0 0 0 0 -0.5373 9.0542 -5.1261 O 0 0 0 0 0 0 -0.5196 4.7355 -3.7177 H 0 0 0 0 0 0 0.5049 6.9807 -3.8870 H 0 0 0 0 0 0 -2.8863 8.3562 -6.1741 H 0 0 0 0 0 0 -3.9091 6.1098 -6.0052 H 0 0 0 0 0 0 -1.2911 2.7222 -5.4076 H 0 0 0 0 0 0 -0.2507 -0.5227 -0.3764 H 0 0 0 0 0 0 0.9773 0.7195 -0.4163 H 0 0 0 0 0 0 -0.0771 0.3263 1.8901 H 0 0 0 0 0 0 -0.0944 1.9855 1.3423 H 0 0 0 0 0 0 -2.3263 1.3456 2.2941 H 0 0 0 0 0 0 -2.4372 0.0594 1.1217 H 0 0 0 0 0 0 -2.6040 3.0438 0.6225 H 0 0 0 0 0 0 -3.7570 1.8042 0.2095 H 0 0 0 0 0 0 -5.3230 3.9832 -1.9777 H 0 0 0 0 0 0 -1.0602 9.6841 -5.5964 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 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 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 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 18 34 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 22 37 1 0 0 0 M END > ZINC00565640 > 7_S_20_9_6_8 > -10.5806 > 8.24769e-05 > 1 > 7_S_20_9_6_8 > 7_S_20_9_6_8 > ZINC00565640-1032 $$$$ ZINC00565650 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 -4.6637 5.3052 -2.6582 C 0 0 0 0 0 0 -6.0713 5.3568 -2.5348 C 0 0 0 0 0 0 -6.8249 5.5100 -3.7083 C 0 0 0 0 0 0 -6.2243 5.6048 -4.9461 C 0 0 0 0 0 0 -4.8296 5.5561 -5.0947 C 0 0 0 0 0 0 -4.0367 5.4109 -3.9310 C 0 0 0 0 0 0 -2.5220 5.3470 -4.0793 C 0 0 1 0 0 0 -2.2638 5.9717 -4.9362 H 0 0 0 0 0 0 -1.7972 5.9372 -2.9455 N 0 0 0 0 0 0 -1.3301 5.0543 -1.9783 C 0 0 0 0 0 0 -1.1902 3.7133 -2.1743 C 0 0 0 0 0 0 -0.6939 3.0002 -1.0338 C 0 0 0 0 0 0 -0.4757 3.8590 0.0209 C 0 0 0 0 0 0 -0.8604 5.5218 -0.3729 S 0 0 0 0 0 0 0.0199 3.4596 1.3712 C 0 0 0 0 0 0 -0.1406 1.9480 1.6057 C 0 0 0 0 0 0 0.3166 1.1383 0.3769 C 0 0 0 0 0 0 -0.4526 1.5165 -0.9078 C 0 0 0 0 0 0 -1.5901 3.2358 -3.5163 C 0 0 0 0 0 0 -2.1351 3.9611 -4.4069 N 0 0 0 0 0 0 -1.3036 1.9282 -3.8063 O 0 0 0 0 0 0 -7.1757 5.7401 -5.9042 O 0 0 0 0 0 0 -8.4063 5.7254 -5.2270 C 0 0 0 0 0 0 -8.1726 5.5833 -3.8493 O 0 0 0 0 0 0 -4.0646 5.1764 -1.7695 H 0 0 0 0 0 0 -6.5538 5.2768 -1.5723 H 0 0 0 0 0 0 -4.3767 5.6214 -6.0726 H 0 0 0 0 0 0 -2.0393 6.8883 -2.7059 H 0 0 0 0 0 0 1.0728 3.7317 1.4543 H 0 0 0 0 0 0 -0.5054 4.0169 2.1477 H 0 0 0 0 0 0 -1.1910 1.7251 1.7984 H 0 0 0 0 0 0 0.4082 1.6444 2.4978 H 0 0 0 0 0 0 0.2313 0.0673 0.5631 H 0 0 0 0 0 0 1.3778 1.3354 0.2183 H 0 0 0 0 0 0 0.1001 1.1395 -1.7684 H 0 0 0 0 0 0 -1.4126 0.9993 -0.9148 H 0 0 0 0 0 0 -1.6194 1.8371 -4.6913 H 0 0 0 0 0 0 -8.9376 6.6594 -5.4135 H 0 0 0 0 0 0 -9.0093 4.8895 -5.5834 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 24 1 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 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 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 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00565650 > 7_S_20_9_6_8 > 2.24427 > 0.000130049 > 1 > 7_S_20_9_6_8 > 7_S_20_9_6_8 > ZINC00565650-1033 $$$$ ZINC00565651 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 -0.9795 -2.5186 3.6873 C 0 0 0 0 0 0 -0.5912 -2.7526 5.0265 C 0 0 0 0 0 0 -1.6043 -2.8629 5.9909 C 0 0 0 0 0 0 -2.9370 -2.7455 5.6562 C 0 0 0 0 0 0 -3.3475 -2.5131 4.3345 C 0 0 0 0 0 0 -2.3529 -2.4048 3.3330 C 0 0 0 0 0 0 -2.7870 -2.1430 1.8961 C 0 0 2 0 0 0 -3.7405 -2.6562 1.7590 H 0 0 0 0 0 0 -1.8897 -2.7325 0.8922 N 0 0 0 0 0 0 -0.9323 -1.8860 0.3440 C 0 0 0 0 0 0 -0.9943 -0.5266 0.4065 C 0 0 0 0 0 0 0.1083 0.1430 -0.2171 C 0 0 0 0 0 0 0.9871 -0.7670 -0.7618 C 0 0 0 0 0 0 0.4775 -2.4252 -0.5159 S 0 0 0 0 0 0 2.2410 -0.4232 -1.4959 C 0 0 0 0 0 0 2.2551 1.0519 -1.9335 C 0 0 0 0 0 0 1.7632 1.9798 -0.8053 C 0 0 0 0 0 0 0.3372 1.6288 -0.3285 C 0 0 0 0 0 0 -2.1826 0.0117 1.1032 C 0 0 0 0 0 0 -3.0325 -0.6971 1.7292 N 0 0 0 0 0 0 -2.3844 1.3628 1.0008 O 0 0 0 0 0 0 -3.6997 -2.8861 6.7697 O 0 0 0 0 0 0 -2.7992 -3.0954 7.8272 C 0 0 0 0 0 0 -1.4874 -3.0814 7.3251 O 0 0 0 0 0 0 -0.2153 -2.4194 2.9314 H 0 0 0 0 0 0 0.4490 -2.8395 5.3025 H 0 0 0 0 0 0 -4.3948 -2.4135 4.0918 H 0 0 0 0 0 0 -1.7226 -3.7258 0.9682 H 0 0 0 0 0 0 3.0938 -0.6173 -0.8444 H 0 0 0 0 0 0 2.3618 -1.0724 -2.3639 H 0 0 0 0 0 0 3.2538 1.3374 -2.2652 H 0 0 0 0 0 0 1.5971 1.1748 -2.7949 H 0 0 0 0 0 0 1.8080 3.0245 -1.1146 H 0 0 0 0 0 0 2.4483 1.8823 0.0380 H 0 0 0 0 0 0 -0.3856 2.0472 -1.0297 H 0 0 0 0 0 0 0.1502 2.1205 0.6266 H 0 0 0 0 0 0 -3.1866 1.4908 1.4818 H 0 0 0 0 0 0 -2.9153 -2.3034 8.5679 H 0 0 0 0 0 0 -3.0017 -4.0597 8.2946 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 24 1 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 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 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 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00565651 > 7_R_20_9_6_8 > 2.09471 > 8.92195e-05 > 1 > 7_R_20_9_6_8 > 7_R_20_9_6_8 > ZINC00565651-1034 $$$$ ZINC00565682 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 3.8212 1.0637 -0.8619 C 0 0 0 0 0 0 2.4433 0.7830 -0.8614 C 0 0 0 0 0 0 1.5654 1.6484 -0.1801 C 0 0 0 0 0 0 2.1253 2.7769 0.4577 C 0 0 0 0 0 0 3.4465 3.0516 0.4636 N 0 0 0 0 0 0 4.2712 2.2092 -0.1850 C 0 0 0 0 0 0 0.0703 1.3556 -0.1781 C 0 0 1 0 0 0 -0.0302 0.2691 -0.2047 H 0 0 0 0 0 0 -0.6226 1.7626 1.0516 N 0 0 0 0 0 0 -1.3082 2.9714 1.0135 C 0 0 0 0 0 0 -1.6640 3.6091 -0.1368 C 0 0 0 0 0 0 -2.3638 4.8439 0.0672 C 0 0 0 0 0 0 -2.5112 5.1040 1.4119 C 0 0 0 0 0 0 -1.8152 3.8532 2.4212 S 0 0 0 0 0 0 -3.1709 6.3117 1.9904 C 0 0 0 0 0 0 -3.2934 7.4390 0.9512 C 0 0 0 0 0 0 -3.7879 6.8999 -0.4050 C 0 0 0 0 0 0 -2.8677 5.8024 -0.9829 C 0 0 0 0 0 0 -1.2544 2.9222 -1.3818 C 0 0 0 0 0 0 -0.5222 1.8820 -1.4238 N 0 0 0 0 0 0 -1.7431 3.4421 -2.5513 O 0 0 0 0 0 0 4.5199 0.4189 -1.3735 H 0 0 0 0 0 0 2.0636 -0.0859 -1.3787 H 0 0 0 0 0 0 1.5003 3.4845 0.9820 H 0 0 0 0 0 0 5.3224 2.4563 -0.1654 H 0 0 0 0 0 0 -0.3379 1.3313 1.9204 H 0 0 0 0 0 0 -2.6177 6.6645 2.8617 H 0 0 0 0 0 0 -4.1637 6.0342 2.3463 H 0 0 0 0 0 0 -2.3154 7.9004 0.8068 H 0 0 0 0 0 0 -3.9534 8.2238 1.3221 H 0 0 0 0 0 0 -3.9041 7.7094 -1.1262 H 0 0 0 0 0 0 -4.7834 6.4786 -0.2583 H 0 0 0 0 0 0 -2.0143 6.2731 -1.4720 H 0 0 0 0 0 0 -3.4092 5.2706 -1.7654 H 0 0 0 0 0 0 -1.3793 2.8667 -3.2052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565682 > 7_S_20_9_3_8 > -21.9463 > 0.000105751 > 1 > 7_S_20_9_3_8 > 7_S_20_9_3_8 > ZINC00565682-1035 $$$$ ZINC00565683 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 3.5367 2.6930 -3.0274 C 0 0 0 0 0 0 3.0634 2.4732 -1.7217 C 0 0 0 0 0 0 1.6799 2.3152 -1.5088 C 0 0 0 0 0 0 0.8320 2.4064 -2.6342 C 0 0 0 0 0 0 1.2789 2.6147 -3.8904 N 0 0 0 0 0 0 2.6042 2.7551 -4.0758 C 0 0 0 0 0 0 1.1587 2.0811 -0.0962 C 0 0 2 0 0 0 1.9219 1.4950 0.4189 H 0 0 0 0 0 0 -0.0543 1.2548 -0.0258 N 0 0 0 0 0 0 -1.2635 1.9309 0.0935 C 0 0 0 0 0 0 -1.3709 3.2306 0.4874 C 0 0 0 0 0 0 -2.7155 3.7238 0.5302 C 0 0 0 0 0 0 -3.6084 2.7386 0.1709 C 0 0 0 0 0 0 -2.8191 1.2233 -0.2171 S 0 0 0 0 0 0 -5.0919 2.8974 0.1128 C 0 0 0 0 0 0 -5.5582 4.1489 0.8770 C 0 0 0 0 0 0 -4.6574 5.3625 0.5748 C 0 0 0 0 0 0 -3.1763 5.1035 0.9259 C 0 0 0 0 0 0 -0.0877 3.8951 0.8027 C 0 0 0 0 0 0 1.0585 3.3800 0.5995 N 0 0 0 0 0 0 -0.1737 5.1244 1.4021 O 0 0 0 0 0 0 4.5913 2.8165 -3.2231 H 0 0 0 0 0 0 3.7533 2.4274 -0.8918 H 0 0 0 0 0 0 -0.2386 2.3092 -2.5321 H 0 0 0 0 0 0 2.9318 2.9235 -5.0910 H 0 0 0 0 0 0 0.0013 0.3014 -0.3572 H 0 0 0 0 0 0 -5.3958 2.9751 -0.9318 H 0 0 0 0 0 0 -5.5839 2.0097 0.5120 H 0 0 0 0 0 0 -6.5999 4.3686 0.6408 H 0 0 0 0 0 0 -5.5206 3.9474 1.9485 H 0 0 0 0 0 0 -4.7310 5.5833 -0.4910 H 0 0 0 0 0 0 -5.0158 6.2512 1.0951 H 0 0 0 0 0 0 -3.0381 5.2290 2.0003 H 0 0 0 0 0 0 -2.5595 5.8670 0.4511 H 0 0 0 0 0 0 0.7314 5.3584 1.5327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565683 > 7_R_20_9_3_8 > -22.1058 > 0.000101441 > 1 > 7_R_20_9_3_8 > 7_R_20_9_3_8 > ZINC00565683-1036 $$$$ ZINC00565700 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.2560 0.2408 -2.0746 C 0 0 0 0 0 0 2.4240 1.2940 -1.0911 N 0 0 0 0 0 0 3.6263 1.9132 -0.7938 C 0 0 0 0 0 0 3.3939 2.8549 0.1658 C 0 0 0 0 0 0 2.0063 2.8155 0.4707 C 0 0 0 0 0 0 1.4208 1.8485 -0.3033 C 0 0 0 0 0 0 -0.0099 1.3877 -0.3825 C 0 0 1 0 0 0 -0.0209 0.3001 -0.4656 H 0 0 0 0 0 0 -0.7276 1.6883 0.8616 N 0 0 0 0 0 0 -1.3650 2.9238 0.9003 C 0 0 0 0 0 0 -1.7167 3.6320 -0.2097 C 0 0 0 0 0 0 -2.3631 4.8808 0.0686 C 0 0 0 0 0 0 -2.4754 5.0790 1.4273 C 0 0 0 0 0 0 -1.8086 3.7541 2.3597 S 0 0 0 0 0 0 -3.0767 6.2807 2.0772 C 0 0 0 0 0 0 -3.1716 7.4626 1.0973 C 0 0 0 0 0 0 -3.7106 7.0121 -0.2743 C 0 0 0 0 0 0 -2.8456 5.9094 -0.9233 C 0 0 0 0 0 0 -1.3499 2.9942 -1.4942 C 0 0 0 0 0 0 -0.6409 1.9429 -1.5975 N 0 0 0 0 0 0 -1.8685 3.5656 -2.6263 O 0 0 0 0 0 0 1.5124 0.5408 -2.8135 H 0 0 0 0 0 0 3.1982 0.0462 -2.5871 H 0 0 0 0 0 0 1.9270 -0.6749 -1.5834 H 0 0 0 0 0 0 4.5412 1.6318 -1.2956 H 0 0 0 0 0 0 4.1391 3.5060 0.5996 H 0 0 0 0 0 0 1.4823 3.4348 1.1840 H 0 0 0 0 0 0 -0.2685 1.3640 1.7005 H 0 0 0 0 0 0 -4.0737 6.0243 2.4372 H 0 0 0 0 0 0 -2.4956 6.5675 2.9544 H 0 0 0 0 0 0 -3.7932 8.2531 1.5191 H 0 0 0 0 0 0 -2.1785 7.8919 0.9572 H 0 0 0 0 0 0 -4.7196 6.6234 -0.1296 H 0 0 0 0 0 0 -3.8065 7.8607 -0.9523 H 0 0 0 0 0 0 -1.9821 6.3696 -1.4048 H 0 0 0 0 0 0 -3.4212 5.4389 -1.7205 H 0 0 0 0 0 0 -1.5312 3.0125 -3.3123 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 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 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC00565700 > 7_S_20_9_6_8 > -10.8642 > 9.5556e-05 > 1 > 7_S_20_9_6_8 > 7_S_20_9_6_8 > ZINC00565700-1037 $$$$ ZINC00565704 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7779 -2.9539 -4.0715 C 0 0 0 0 0 0 -7.2031 -2.7580 -2.7881 O 0 0 0 0 0 0 -5.8325 -2.6499 -2.7000 C 0 0 0 0 0 0 -4.9519 -2.7365 -3.8067 C 0 0 0 0 0 0 -3.5620 -2.6085 -3.6208 C 0 0 0 0 0 0 -3.0369 -2.3984 -2.3322 C 0 0 0 0 0 0 -3.9009 -2.3197 -1.2180 C 0 0 0 0 0 0 -5.2917 -2.4393 -1.4163 C 0 0 0 0 0 0 -3.3712 -2.0857 0.1909 C 0 0 1 0 0 0 -4.0568 -2.5926 0.8722 H 0 0 0 0 0 0 -2.0624 -2.7085 0.4345 N 0 0 0 0 0 0 -0.9499 -1.8831 0.3154 C 0 0 0 0 0 0 -1.0043 -0.5220 0.3418 C 0 0 0 0 0 0 0.2690 0.1212 0.1981 C 0 0 0 0 0 0 1.2729 -0.8115 0.0569 C 0 0 0 0 0 0 0.6761 -2.4576 0.1088 S 0 0 0 0 0 0 2.7201 -0.4998 -0.1345 C 0 0 0 0 0 0 2.9281 0.9564 -0.5841 C 0 0 0 0 0 0 2.0617 1.9272 0.2416 C 0 0 0 0 0 0 0.5543 1.6017 0.1577 C 0 0 0 0 0 0 -2.3629 0.0433 0.4959 C 0 0 0 0 0 0 -3.4336 -0.6418 0.4903 N 0 0 0 0 0 0 -2.4393 1.3956 0.6986 O 0 0 0 0 0 0 -8.8620 -3.0117 -3.9748 H 0 0 0 0 0 0 -7.5506 -2.1232 -4.7410 H 0 0 0 0 0 0 -7.4370 -3.8868 -4.5225 H 0 0 0 0 0 0 -5.3172 -2.8961 -4.8092 H 0 0 0 0 0 0 -2.8966 -2.6681 -4.4694 H 0 0 0 0 0 0 -1.9701 -2.2915 -2.2034 H 0 0 0 0 0 0 -5.9576 -2.3626 -0.5694 H 0 0 0 0 0 0 -1.9973 -3.6972 0.2384 H 0 0 0 0 0 0 3.2440 -0.6690 0.8069 H 0 0 0 0 0 0 3.1620 -1.1827 -0.8610 H 0 0 0 0 0 0 3.9830 1.2244 -0.5182 H 0 0 0 0 0 0 2.6505 1.0499 -1.6350 H 0 0 0 0 0 0 2.2394 2.9598 -0.0601 H 0 0 0 0 0 0 2.3757 1.8570 1.2839 H 0 0 0 0 0 0 0.1502 2.0157 -0.7667 H 0 0 0 0 0 0 0.0409 2.1173 0.9694 H 0 0 0 0 0 0 -3.3684 1.5404 0.7833 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 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565704 > 9_S_22_11_7_10 > -7.44799 > 8.6857e-05 > 1 > 9_S_22_11_7_10 > 9_S_22_11_7_10 > ZINC00565704-1038 $$$$ ZINC00565705 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.6889 5.5857 -1.9306 C 0 0 0 0 0 0 -0.4650 4.8782 -1.7997 O 0 0 0 0 0 0 -0.3583 3.9462 -0.7907 C 0 0 0 0 0 0 -1.3974 3.6332 0.1203 C 0 0 0 0 0 0 -1.1947 2.6678 1.1250 C 0 0 0 0 0 0 0.0411 2.0025 1.2284 C 0 0 0 0 0 0 1.0832 2.2963 0.3217 C 0 0 0 0 0 0 0.8731 3.2718 -0.6745 C 0 0 0 0 0 0 2.4381 1.6042 0.4041 C 0 0 2 0 0 0 2.8117 1.5255 -0.6183 H 0 0 0 0 0 0 2.3628 0.2185 0.8894 N 0 0 0 0 0 0 2.6147 0.0224 2.2429 C 0 0 0 0 0 0 3.2468 0.9304 3.0377 C 0 0 0 0 0 0 3.3883 0.5206 4.4034 C 0 0 0 0 0 0 2.8527 -0.7339 4.5946 C 0 0 0 0 0 0 2.1802 -1.4099 3.1247 S 0 0 0 0 0 0 2.8341 -1.4762 5.8900 C 0 0 0 0 0 0 3.8247 -0.8745 6.9021 C 0 0 0 0 0 0 3.7537 0.6652 6.9142 C 0 0 0 0 0 0 4.0409 1.2827 5.5284 C 0 0 0 0 0 0 3.6717 2.1699 2.3520 C 0 0 0 0 0 0 3.3715 2.4683 1.1533 N 0 0 0 0 0 0 4.4907 3.0060 3.0639 O 0 0 0 0 0 0 -2.5187 4.9103 -2.1431 H 0 0 0 0 0 0 -1.9128 6.1642 -1.0333 H 0 0 0 0 0 0 -1.6125 6.2853 -2.7629 H 0 0 0 0 0 0 -2.3578 4.1225 0.0730 H 0 0 0 0 0 0 -1.9883 2.4390 1.8211 H 0 0 0 0 0 0 0.1870 1.2716 2.0096 H 0 0 0 0 0 0 1.6730 3.5120 -1.3593 H 0 0 0 0 0 0 1.7446 -0.3984 0.3819 H 0 0 0 0 0 0 1.8251 -1.4380 6.3021 H 0 0 0 0 0 0 3.0607 -2.5303 5.7256 H 0 0 0 0 0 0 3.6409 -1.2809 7.8971 H 0 0 0 0 0 0 4.8382 -1.1725 6.6296 H 0 0 0 0 0 0 2.7499 0.9568 7.2262 H 0 0 0 0 0 0 4.4359 1.0794 7.6572 H 0 0 0 0 0 0 3.7163 2.3236 5.5284 H 0 0 0 0 0 0 5.1188 1.3030 5.3642 H 0 0 0 0 0 0 4.6576 3.7043 2.4509 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 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565705 > 9_R_22_11_7_10 > -7.59785 > 6.43915e-05 > 1 > 9_R_22_11_7_10 > 9_R_22_11_7_10 > ZINC00565705-1039 $$$$ ZINC00565715 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.8879 -2.6113 4.8517 C 0 0 0 0 0 0 -4.8726 -2.3264 3.9009 O 0 0 0 0 0 0 -3.5528 -2.4032 4.2985 C 0 0 0 0 0 0 -3.1587 -2.8445 5.5886 C 0 0 0 0 0 0 -1.7986 -2.9092 5.9443 C 0 0 0 0 0 0 -0.8109 -2.5340 5.0185 C 0 0 0 0 0 0 -1.1883 -2.0960 3.7369 C 0 0 0 0 0 0 -2.5506 -2.0292 3.3656 C 0 0 0 0 0 0 -2.9244 -1.5427 1.9651 C 0 0 2 0 0 0 -3.9627 -1.8188 1.7790 H 0 0 0 0 0 0 -2.1667 -2.2291 0.9055 N 0 0 0 0 0 0 -1.0822 -1.5509 0.3618 C 0 0 0 0 0 0 -0.8692 -0.2135 0.5064 C 0 0 0 0 0 0 0.3190 0.2670 -0.1349 C 0 0 0 0 0 0 0.9759 -0.7591 -0.7773 C 0 0 0 0 0 0 0.1565 -2.2974 -0.6005 S 0 0 0 0 0 0 2.2417 -0.6198 -1.5567 C 0 0 0 0 0 0 2.5305 0.8496 -1.9100 C 0 0 0 0 0 0 2.2810 1.7787 -0.7058 C 0 0 0 0 0 0 0.8352 1.6829 -0.1724 C 0 0 0 0 0 0 -1.8943 0.4991 1.2976 C 0 0 0 0 0 0 -2.8470 -0.0657 1.9197 N 0 0 0 0 0 0 -1.8130 1.8664 1.3042 O 0 0 0 0 0 0 -5.8402 -3.6482 5.1868 H 0 0 0 0 0 0 -5.8252 -1.9467 5.7144 H 0 0 0 0 0 0 -6.8636 -2.4598 4.3903 H 0 0 0 0 0 0 -3.8833 -3.1426 6.3300 H 0 0 0 0 0 0 -1.5139 -3.2461 6.9303 H 0 0 0 0 0 0 0.2341 -2.5793 5.2892 H 0 0 0 0 0 0 -0.4262 -1.8032 3.0308 H 0 0 0 0 0 0 -2.2046 -3.2383 0.9175 H 0 0 0 0 0 0 3.0649 -1.0200 -0.9639 H 0 0 0 0 0 0 2.1949 -1.2212 -2.4654 H 0 0 0 0 0 0 3.5512 0.9553 -2.2789 H 0 0 0 0 0 0 1.8743 1.1559 -2.7260 H 0 0 0 0 0 0 2.5195 2.8126 -0.9571 H 0 0 0 0 0 0 2.9680 1.4929 0.0919 H 0 0 0 0 0 0 0.1811 2.2817 -0.8071 H 0 0 0 0 0 0 0.7913 2.1359 0.8184 H 0 0 0 0 0 0 -2.5561 2.1139 1.8315 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565715 > 9_R_22_11_8_10 > 7.55182 > 7.50488e-05 > 1 > 9_R_22_11_8_10 > 9_R_22_11_8_10 > ZINC00565715-1040 $$$$ ZINC00565716 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.9124 -1.2041 2.8771 C 0 0 0 0 0 0 -1.1542 -1.3603 4.2509 C 0 0 0 0 0 0 -1.2371 -2.5611 4.8539 N 0 0 0 0 0 0 -1.0674 -3.6614 4.0972 C 0 0 0 0 0 0 -0.8214 -3.6121 2.7163 C 0 0 0 0 0 0 -0.7449 -2.3587 2.0856 C 0 0 0 0 0 0 -0.4616 -2.2855 0.5897 C 0 0 1 0 0 0 -1.1088 -3.0247 0.1148 H 0 0 0 0 0 0 -0.8293 -0.9976 -0.0155 N 0 0 0 0 0 0 0.1881 -0.0519 -0.0862 C 0 0 0 0 0 0 1.5149 -0.3559 -0.0208 C 0 0 0 0 0 0 2.3845 0.7803 -0.1090 C 0 0 0 0 0 0 1.6559 1.9424 -0.2370 C 0 0 0 0 0 0 -0.0722 1.6564 -0.2601 S 0 0 0 0 0 0 2.2322 3.3160 -0.3344 C 0 0 0 0 0 0 3.6921 3.3499 0.1489 C 0 0 0 0 0 0 4.4977 2.1646 -0.4173 C 0 0 0 0 0 0 3.8912 0.7952 -0.0401 C 0 0 0 0 0 0 1.8143 -1.7957 0.1474 C 0 0 0 0 0 0 0.9376 -2.6932 0.3523 N 0 0 0 0 0 0 3.1273 -2.1621 0.0143 O 0 0 0 0 0 0 -0.8432 -0.2132 2.4563 H 0 0 0 0 0 0 -1.2837 -0.4956 4.8849 H 0 0 0 0 0 0 -1.1290 -4.6104 4.6089 H 0 0 0 0 0 0 -0.6793 -4.5204 2.1499 H 0 0 0 0 0 0 -1.7709 -0.6892 0.1799 H 0 0 0 0 0 0 1.6310 4.0211 0.2410 H 0 0 0 0 0 0 2.1844 3.6451 -1.3730 H 0 0 0 0 0 0 3.7101 3.2945 1.2383 H 0 0 0 0 0 0 4.1563 4.2993 -0.1198 H 0 0 0 0 0 0 5.5390 2.2140 -0.0976 H 0 0 0 0 0 0 4.5096 2.2529 -1.5046 H 0 0 0 0 0 0 4.2027 0.5331 0.9715 H 0 0 0 0 0 0 4.3168 0.0340 -0.6941 H 0 0 0 0 0 0 3.0979 -3.0989 0.1267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565716 > 7_S_20_9_6_8 > -57.3852 > 7.96043e-05 > 1 > 7_S_20_9_6_8 > 7_S_20_9_6_8 > ZINC00565716-1041 $$$$ ZINC00565717 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.3596 -0.5292 0.9454 C 0 0 0 0 0 0 0.1551 0.1742 1.1000 C 0 0 0 0 0 0 -0.1337 1.2975 0.4167 N 0 0 0 0 0 0 0.7776 1.7543 -0.4626 C 0 0 0 0 0 0 2.0112 1.1243 -0.6897 C 0 0 0 0 0 0 2.3147 -0.0467 0.0345 C 0 0 0 0 0 0 3.6216 -0.8078 -0.1580 C 0 0 2 0 0 0 3.9989 -1.0332 0.8409 H 0 0 0 0 0 0 4.6766 -0.0140 -0.8049 N 0 0 0 0 0 0 4.7468 -0.1228 -2.1899 C 0 0 0 0 0 0 4.2132 -1.1577 -2.8975 C 0 0 0 0 0 0 4.3941 -1.0579 -4.3150 C 0 0 0 0 0 0 5.0966 0.0819 -4.6382 C 0 0 0 0 0 0 5.5335 1.0264 -3.2283 S 0 0 0 0 0 0 5.4731 0.5004 -6.0211 C 0 0 0 0 0 0 5.3467 -0.6634 -7.0198 C 0 0 0 0 0 0 4.0440 -1.4574 -6.7997 C 0 0 0 0 0 0 3.9341 -2.0309 -5.3704 C 0 0 0 0 0 0 3.5453 -2.1926 -2.0781 C 0 0 0 0 0 0 3.3295 -2.0907 -0.8293 N 0 0 0 0 0 0 3.2114 -3.3534 -2.7246 O 0 0 0 0 0 0 1.5447 -1.4336 1.5058 H 0 0 0 0 0 0 -0.5981 -0.1748 1.7910 H 0 0 0 0 0 0 0.5139 2.6510 -1.0038 H 0 0 0 0 0 0 2.6930 1.5333 -1.4188 H 0 0 0 0 0 0 4.8629 0.8798 -0.3734 H 0 0 0 0 0 0 4.8203 1.3174 -6.3307 H 0 0 0 0 0 0 6.4894 0.8959 -6.0338 H 0 0 0 0 0 0 5.4077 -0.2908 -8.0429 H 0 0 0 0 0 0 6.1918 -1.3405 -6.8874 H 0 0 0 0 0 0 3.2025 -0.7851 -6.9731 H 0 0 0 0 0 0 3.9494 -2.2589 -7.5330 H 0 0 0 0 0 0 4.5366 -2.9374 -5.3036 H 0 0 0 0 0 0 2.9042 -2.3392 -5.1882 H 0 0 0 0 0 0 2.8410 -3.8807 -2.0350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565717 > 7_R_20_9_6_8 > -57.5506 > 7.86132e-05 > 1 > 7_R_20_9_6_8 > 7_R_20_9_6_8 > ZINC00565717-1042 $$$$ ZINC00565722 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.2073 3.1144 -0.3928 C 0 0 0 0 0 0 1.2286 1.7268 -0.1771 C 0 0 0 0 0 0 0.0220 1.0753 0.1276 C 0 0 0 0 0 0 -1.1578 1.7161 0.2224 N 0 0 0 0 0 0 -1.1763 3.0560 0.0228 C 0 0 0 0 0 0 -0.0184 3.7912 -0.2934 C 0 0 0 0 0 0 -2.5435 3.7389 0.1478 C 0 0 1 0 0 0 -2.9093 3.8707 -0.8714 H 0 0 0 0 0 0 -3.5113 2.8541 0.8086 N 0 0 0 0 0 0 -3.5896 3.0053 2.1887 C 0 0 0 0 0 0 -3.2128 4.1302 2.8589 C 0 0 0 0 0 0 -3.3879 4.0583 4.2798 C 0 0 0 0 0 0 -3.9020 2.8337 4.6451 C 0 0 0 0 0 0 -4.1769 1.7811 3.2719 S 0 0 0 0 0 0 -4.1928 2.4020 6.0441 C 0 0 0 0 0 0 -3.4685 3.2905 7.0698 C 0 0 0 0 0 0 -3.5990 4.7833 6.7099 C 0 0 0 0 0 0 -3.0457 5.1099 5.3054 C 0 0 0 0 0 0 -2.6689 5.2062 2.0029 C 0 0 0 0 0 0 -2.4218 5.0815 0.7630 N 0 0 0 0 0 0 -2.4825 6.4235 2.6027 O 0 0 0 0 0 0 2.1149 3.6500 -0.6300 H 0 0 0 0 0 0 2.1506 1.1690 -0.2435 H 0 0 0 0 0 0 0.0034 0.0089 0.2975 H 0 0 0 0 0 0 -0.0766 4.8584 -0.4502 H 0 0 0 0 0 0 -3.1910 1.9113 0.5967 H 0 0 0 0 0 0 -5.2692 2.4541 6.2117 H 0 0 0 0 0 0 -3.9084 1.3587 6.1851 H 0 0 0 0 0 0 -3.8507 3.0971 8.0725 H 0 0 0 0 0 0 -2.4099 3.0275 7.0864 H 0 0 0 0 0 0 -4.6575 5.0458 6.7370 H 0 0 0 0 0 0 -3.1120 5.4080 7.4592 H 0 0 0 0 0 0 -3.4235 6.0859 5.0005 H 0 0 0 0 0 0 -1.9614 5.2095 5.3629 H 0 0 0 0 0 0 -2.1937 6.9697 1.8894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565722 > 7_S_20_9_5_8 > -47.4438 > 0.000100779 > 1 > 7_S_20_9_5_8 > 7_S_20_9_5_8 > ZINC00565722-1043 $$$$ ZINC00565723 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 0.4829 -2.1324 -1.1585 C 0 0 0 0 0 0 0.2793 -2.7718 0.0753 C 0 0 0 0 0 0 -0.0417 -1.9862 1.1946 C 0 0 0 0 0 0 -0.1629 -0.6467 1.1443 N 0 0 0 0 0 0 0.0251 -0.0313 -0.0478 C 0 0 0 0 0 0 0.3559 -0.7359 -1.2207 C 0 0 0 0 0 0 -0.1302 1.4942 -0.0523 C 0 0 2 0 0 0 0.8810 1.9005 -0.0029 H 0 0 0 0 0 0 -0.8066 1.9554 1.1672 N 0 0 0 0 0 0 -2.1896 2.0562 1.0607 C 0 0 0 0 0 0 -2.8579 2.1888 -0.1190 C 0 0 0 0 0 0 -4.2818 2.2731 0.0138 C 0 0 0 0 0 0 -4.6520 2.2117 1.3389 C 0 0 0 0 0 0 -3.2782 2.0492 2.4147 S 0 0 0 0 0 0 -6.0541 2.2782 1.8475 C 0 0 0 0 0 0 -7.0198 2.8189 0.7783 C 0 0 0 0 0 0 -6.7454 2.1884 -0.6013 C 0 0 0 0 0 0 -5.2998 2.4309 -1.0864 C 0 0 0 0 0 0 -1.9965 2.2129 -1.3194 C 0 0 0 0 0 0 -0.7493 1.9710 -1.3118 N 0 0 0 0 0 0 -2.5999 2.5923 -2.4896 O 0 0 0 0 0 0 0.7318 -2.7029 -2.0413 H 0 0 0 0 0 0 0.3668 -3.8441 0.1656 H 0 0 0 0 0 0 -0.2029 -2.4464 2.1583 H 0 0 0 0 0 0 0.5027 -0.2069 -2.1509 H 0 0 0 0 0 0 -0.5797 1.2579 1.8730 H 0 0 0 0 0 0 -6.1025 2.8976 2.7438 H 0 0 0 0 0 0 -6.3664 1.2771 2.1470 H 0 0 0 0 0 0 -6.8926 3.8993 0.6970 H 0 0 0 0 0 0 -8.0530 2.6522 1.0846 H 0 0 0 0 0 0 -7.4558 2.5542 -1.3433 H 0 0 0 0 0 0 -6.9129 1.1133 -0.5230 H 0 0 0 0 0 0 -5.2261 3.4392 -1.4952 H 0 0 0 0 0 0 -5.0826 1.7536 -1.9128 H 0 0 0 0 0 0 -1.8831 2.6074 -3.1031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00565723 > 7_R_20_9_5_8 > -47.5997 > 0.000106946 > 1 > 7_R_20_9_5_8 > 7_R_20_9_5_8 > ZINC00565723-1044 $$$$ ZINC00565733 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.9964 -4.2204 -5.1999 C 0 0 0 0 0 0 1.7265 -4.3152 -3.8061 C 0 0 0 0 0 0 1.7371 -3.0370 -3.3197 C 0 0 0 0 0 0 1.9970 -2.1555 -4.3276 O 0 0 0 0 0 0 2.1520 -2.8893 -5.4627 C 0 0 0 0 0 0 1.5340 -2.4987 -2.0147 C 0 0 0 0 0 0 1.5557 -1.2084 -1.6450 C 0 0 0 0 0 0 1.3307 -0.7220 -0.2295 C 0 0 1 0 0 0 1.2532 -1.5945 0.4214 H 0 0 0 0 0 0 2.4861 0.0476 0.2455 N 0 0 0 0 0 0 2.4106 1.4299 0.1141 C 0 0 0 0 0 0 1.2483 2.1147 -0.0776 C 0 0 0 0 0 0 1.4109 3.5359 -0.1770 C 0 0 0 0 0 0 2.7385 3.8840 -0.0580 C 0 0 0 0 0 0 3.7800 2.4964 0.1845 S 0 0 0 0 0 0 3.2764 5.2744 -0.1328 C 0 0 0 0 0 0 2.2634 6.2367 -0.7760 C 0 0 0 0 0 0 0.8458 6.0170 -0.2131 C 0 0 0 0 0 0 0.3404 4.5715 -0.4145 C 0 0 0 0 0 0 0.0365 1.2702 -0.1614 C 0 0 0 0 0 0 0.0444 -0.0020 -0.1792 N 0 0 0 0 0 0 -1.1642 1.9273 -0.1828 O 0 0 0 0 0 0 2.0672 -5.0233 -5.9192 H 0 0 0 0 0 0 1.5455 -5.2097 -3.2284 H 0 0 0 0 0 0 2.3648 -2.3180 -6.3549 H 0 0 0 0 0 0 1.3402 -3.2321 -1.2465 H 0 0 0 0 0 0 1.7405 -0.4475 -2.3898 H 0 0 0 0 0 0 3.3783 -0.4261 0.2786 H 0 0 0 0 0 0 3.5130 5.6147 0.8760 H 0 0 0 0 0 0 4.2131 5.2885 -0.6912 H 0 0 0 0 0 0 2.5824 7.2698 -0.6345 H 0 0 0 0 0 0 2.2407 6.0649 -1.8530 H 0 0 0 0 0 0 0.8699 6.2317 0.8562 H 0 0 0 0 0 0 0.1401 6.7248 -0.6490 H 0 0 0 0 0 0 -0.5119 4.4054 0.2443 H 0 0 0 0 0 0 -0.0379 4.4636 -1.4315 H 0 0 0 0 0 0 -1.7859 1.2175 -0.2072 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 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 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC00565733 > 8_S_21_10_7_9 > -14.6715 > 8.43242e-05 > 1 > 8_S_21_10_7_9 > 8_S_21_10_7_9 > ZINC00565733-1045 $$$$ ZINC00565735 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -2.6348 -4.5137 7.5020 C 0 0 0 0 0 0 -3.4067 -4.6276 6.3122 C 0 0 0 0 0 0 -2.7705 -3.8772 5.3621 C 0 0 0 0 0 0 -1.6511 -3.3048 5.8910 O 0 0 0 0 0 0 -1.5825 -3.7006 7.1908 C 0 0 0 0 0 0 -3.0605 -3.6056 3.9924 C 0 0 0 0 0 0 -2.3646 -2.8346 3.1419 C 0 0 0 0 0 0 -2.7444 -2.6011 1.6953 C 0 0 2 0 0 0 -3.5994 -3.2379 1.4615 H 0 0 0 0 0 0 -1.6605 -3.0177 0.7980 N 0 0 0 0 0 0 -0.7728 -2.0258 0.3950 C 0 0 0 0 0 0 -1.0357 -0.6915 0.4766 C 0 0 0 0 0 0 0.0237 0.1488 0.0024 C 0 0 0 0 0 0 1.0809 -0.6082 -0.4521 C 0 0 0 0 0 0 0.7889 -2.3296 -0.3035 S 0 0 0 0 0 0 2.3482 -0.0650 -1.0247 C 0 0 0 0 0 0 2.1998 1.4123 -1.4289 C 0 0 0 0 0 0 1.4531 2.2203 -0.3493 C 0 0 0 0 0 0 0.0473 1.6549 -0.0522 C 0 0 0 0 0 0 -2.3625 -0.3518 1.0341 C 0 0 0 0 0 0 -3.1683 -1.1966 1.5400 N 0 0 0 0 0 0 -2.7440 0.9599 0.9387 O 0 0 0 0 0 0 -2.8250 -4.9678 8.4636 H 0 0 0 0 0 0 -4.3178 -5.1896 6.1680 H 0 0 0 0 0 0 -0.7363 -3.3196 7.7442 H 0 0 0 0 0 0 -3.9500 -4.0857 3.6131 H 0 0 0 0 0 0 -1.4725 -2.3342 3.4903 H 0 0 0 0 0 0 -1.3815 -3.9888 0.8248 H 0 0 0 0 0 0 3.1391 -0.1607 -0.2801 H 0 0 0 0 0 0 2.6603 -0.6590 -1.8845 H 0 0 0 0 0 0 3.1785 1.8474 -1.6340 H 0 0 0 0 0 0 1.6342 1.4723 -2.3598 H 0 0 0 0 0 0 1.3821 3.2714 -0.6308 H 0 0 0 0 0 0 2.0436 2.1896 0.5674 H 0 0 0 0 0 0 -0.6430 1.9921 -0.8262 H 0 0 0 0 0 0 -0.3173 2.0804 0.8832 H 0 0 0 0 0 0 -3.6124 0.9483 1.3082 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 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 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC00565735 > 8_R_21_10_7_9 > -14.8285 > 6.87842e-05 > 1 > 8_R_21_10_7_9 > 8_R_21_10_7_9 > ZINC00565735-1046 $$$$ ZINC00565745 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.6100 -3.1066 -3.4012 C 0 0 0 0 0 0 -3.0619 -2.8163 -2.1364 C 0 0 0 0 0 0 -3.9090 -2.5760 -1.0296 C 0 0 0 0 0 0 -5.3073 -2.6141 -1.2108 C 0 0 0 0 0 0 -5.8553 -2.9028 -2.4759 C 0 0 0 0 0 0 -5.0068 -3.1526 -3.5698 C 0 0 0 0 0 0 -7.2066 -2.9405 -2.6507 O 0 0 0 0 0 0 -3.3568 -2.2518 0.3536 C 0 0 1 0 0 0 -3.9999 -2.7629 1.0722 H 0 0 0 0 0 0 -2.0114 -2.7894 0.5990 N 0 0 0 0 0 0 -0.9508 -1.9166 0.3821 C 0 0 0 0 0 0 -1.0792 -0.5611 0.3306 C 0 0 0 0 0 0 0.1496 0.1379 0.0919 C 0 0 0 0 0 0 1.1967 -0.7477 -0.0381 C 0 0 0 0 0 0 0.6945 -2.4166 0.1386 S 0 0 0 0 0 0 2.6153 -0.3728 -0.3128 C 0 0 0 0 0 0 2.7234 1.0613 -0.8581 C 0 0 0 0 0 0 1.8401 2.0349 -0.0541 C 0 0 0 0 0 0 0.3507 1.6261 -0.0501 C 0 0 0 0 0 0 -2.4597 -0.0601 0.5130 C 0 0 0 0 0 0 -3.4908 -0.8008 0.5891 N 0 0 0 0 0 0 -2.6001 1.2952 0.6529 O 0 0 0 0 0 0 -2.9596 -3.2899 -4.2437 H 0 0 0 0 0 0 -1.9888 -2.7729 -2.0250 H 0 0 0 0 0 0 -5.9492 -2.4118 -0.3664 H 0 0 0 0 0 0 -5.4280 -3.3732 -4.5398 H 0 0 0 0 0 0 -7.6924 -2.7275 -1.8696 H 0 0 0 0 0 0 -1.8957 -3.7837 0.4630 H 0 0 0 0 0 0 3.1866 -0.4551 0.6125 H 0 0 0 0 0 0 3.0635 -1.0756 -1.0162 H 0 0 0 0 0 0 3.7638 1.3881 -0.8562 H 0 0 0 0 0 0 2.3974 1.0741 -1.8991 H 0 0 0 0 0 0 1.9477 3.0546 -0.4251 H 0 0 0 0 0 0 2.2009 2.0468 0.9754 H 0 0 0 0 0 0 -0.1138 1.9597 -0.9785 H 0 0 0 0 0 0 -0.1557 2.1638 0.7515 H 0 0 0 0 0 0 -3.5309 1.3982 0.7709 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 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC00565745 > 8_S_21_10_3_9 > -14.6769 > 0.00011726 > 1 > 8_S_21_10_3_9 > 8_S_21_10_3_9 > ZINC00565745-1047 $$$$ ZINC00565750 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.7033 -0.3035 3.9981 C 0 0 0 0 0 0 3.8731 0.7201 3.3045 C 0 0 0 0 0 0 3.3077 1.9013 3.6946 C 0 0 0 0 0 0 2.6281 2.4111 2.5536 C 0 0 0 0 0 0 2.8202 1.5057 1.5472 C 0 0 0 0 0 0 3.5889 0.4699 1.9971 O 0 0 0 0 0 0 2.3800 1.4448 0.1109 C 0 0 1 0 0 0 3.1427 1.9375 -0.4938 H 0 0 0 0 0 0 2.3286 0.0538 -0.3568 N 0 0 0 0 0 0 1.1151 -0.5901 -0.1405 C 0 0 0 0 0 0 -0.0736 0.0601 0.0082 C 0 0 0 0 0 0 -1.1977 -0.8053 0.2126 C 0 0 0 0 0 0 -0.8018 -2.1248 0.2165 C 0 0 0 0 0 0 0.9222 -2.3128 -0.0342 S 0 0 0 0 0 0 -1.7042 -3.2956 0.4233 C 0 0 0 0 0 0 -3.0417 -2.8715 1.0537 C 0 0 0 0 0 0 -3.6066 -1.6087 0.3747 C 0 0 0 0 0 0 -2.6351 -0.4097 0.4403 C 0 0 0 0 0 0 0.0182 1.5365 -0.0443 C 0 0 0 0 0 0 1.1118 2.1864 -0.0661 N 0 0 0 0 0 0 -1.1674 2.2174 -0.1291 O 0 0 0 0 0 0 5.6823 -0.3892 3.5268 H 0 0 0 0 0 0 4.8527 -0.0409 5.0453 H 0 0 0 0 0 0 4.2213 -1.2803 3.9592 H 0 0 0 0 0 0 3.3730 2.3439 4.6778 H 0 0 0 0 0 0 2.0595 3.3251 2.4678 H 0 0 0 0 0 0 3.1475 -0.4758 -0.0905 H 0 0 0 0 0 0 -1.2161 -4.0441 1.0485 H 0 0 0 0 0 0 -1.8897 -3.7713 -0.5404 H 0 0 0 0 0 0 -2.8865 -2.6578 2.1122 H 0 0 0 0 0 0 -3.7580 -3.6923 1.0061 H 0 0 0 0 0 0 -4.5703 -1.3341 0.8044 H 0 0 0 0 0 0 -3.7975 -1.8453 -0.6730 H 0 0 0 0 0 0 -2.7211 0.0668 1.4173 H 0 0 0 0 0 0 -2.9520 0.3360 -0.2888 H 0 0 0 0 0 0 -0.8882 3.1160 -0.2021 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 2 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 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 18 34 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 > ZINC00565750 > 7_S_20_9_5_8 > -10.0711 > 0.000121147 > 1 > 7_S_20_9_5_8 > 7_S_20_9_5_8 > ZINC00565750-1048 $$$$ ZINC00566642 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.9584 0.2383 -2.8312 C 0 0 0 0 0 0 3.3775 0.0330 -1.4240 C 0 0 0 0 0 0 4.4036 -0.5891 -0.4644 C 0 0 0 0 0 0 2.8582 1.2839 -0.8877 N 0 0 0 0 0 0 3.6338 2.4091 -0.6253 C 0 0 0 0 0 0 2.8407 3.4041 -0.1202 C 0 0 0 0 0 0 1.5030 2.8971 -0.0643 C 0 0 0 0 0 0 1.5325 1.5558 -0.5528 C 0 0 0 0 0 0 0.3593 0.7773 -0.6230 C 0 0 0 0 0 0 -0.8691 1.3225 -0.2060 C 0 0 0 0 0 0 -0.9202 2.6422 0.2799 C 0 0 0 0 0 0 0.2541 3.4187 0.3496 C 0 0 0 0 0 0 3.2215 4.7644 0.3103 C 0 0 0 0 0 0 4.3503 5.2591 0.8871 C 0 0 0 0 0 0 5.4985 4.4533 1.3577 C 0 0 0 0 0 0 5.5852 3.2288 1.3212 O 0 0 0 0 0 0 6.5363 5.1285 1.8796 N 0 0 0 0 0 0 6.6461 6.4650 2.0569 C 0 0 0 0 0 0 7.9914 7.1678 2.7150 S 0 0 0 0 0 0 5.5707 7.1828 1.6603 N 0 0 0 0 0 0 4.4389 6.7155 1.1091 C 0 0 0 0 0 0 3.5555 7.5201 0.8140 O 0 0 0 0 0 0 4.2784 -0.7098 -3.2642 H 0 0 0 0 0 0 3.2143 0.6701 -3.5015 H 0 0 0 0 0 0 4.8218 0.9037 -2.8201 H 0 0 0 0 0 0 2.5468 -0.6670 -1.5117 H 0 0 0 0 0 0 3.9704 -0.7402 0.5251 H 0 0 0 0 0 0 4.7409 -1.5605 -0.8265 H 0 0 0 0 0 0 5.2840 0.0431 -0.3456 H 0 0 0 0 0 0 4.6951 2.3953 -0.8245 H 0 0 0 0 0 0 0.3970 -0.2346 -0.9940 H 0 0 0 0 0 0 -1.7717 0.7293 -0.2576 H 0 0 0 0 0 0 -1.8641 3.0607 0.6013 H 0 0 0 0 0 0 0.2038 4.4291 0.7256 H 0 0 0 0 0 0 2.4603 5.4846 0.0417 H 0 0 0 0 0 0 7.3165 4.5667 2.1864 H 0 0 0 0 0 0 5.6194 8.1822 1.7921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC00566642 > -14.0863 > 0.000120159 > 1 > ZINC00566642-1049 $$$$ ZINC00568773 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.2000 1.9933 4.9633 C 0 0 0 0 0 0 2.9705 1.5039 6.0375 C 0 0 0 0 0 0 3.4211 2.3722 7.0591 C 0 0 0 0 0 0 3.0782 3.7420 6.9854 C 0 0 0 0 0 0 2.3075 4.2329 5.9125 C 0 0 0 0 0 0 1.8735 3.3669 4.8864 C 0 0 0 0 0 0 1.0377 3.9056 3.7606 C 0 0 0 0 0 0 0.2747 4.8533 3.9319 O 0 0 0 0 0 0 1.2339 3.3223 2.5730 N 0 0 0 0 0 0 0.5419 3.6710 1.3375 C 0 0 0 0 0 0 1.3830 3.2651 0.1018 C 0 0 0 0 0 0 1.5417 1.7269 0.0285 C 0 0 0 0 0 0 0.1470 1.0710 -0.0659 C 0 0 0 0 0 0 -0.5692 1.5699 -1.3397 C 0 0 0 0 0 0 -0.7259 3.1044 -1.2723 C 0 0 0 0 0 0 0.6694 3.7609 -1.1755 C 0 0 0 0 0 0 -1.5644 3.4810 -0.0306 C 0 0 0 0 0 0 -0.8458 2.9861 1.2437 C 0 0 0 0 0 0 -0.6903 1.4482 1.1756 C 0 0 0 0 0 0 4.2293 1.8568 8.1838 N 0 3 0 0 0 0 4.5943 2.6487 9.0469 O 0 0 0 0 0 0 4.5007 0.6601 8.2003 O 0 5 0 0 0 0 1.8517 1.3015 4.2097 H 0 0 0 0 0 0 3.2115 0.4512 6.0814 H 0 0 0 0 0 0 3.4036 4.4235 7.7587 H 0 0 0 0 0 0 2.0459 5.2820 5.8752 H 0 0 0 0 0 0 1.9168 2.5854 2.5263 H 0 0 0 0 0 0 0.4063 4.7553 1.3239 H 0 0 0 0 0 0 2.3673 3.7321 0.1591 H 0 0 0 0 0 0 2.0806 1.3475 0.8966 H 0 0 0 0 0 0 2.1427 1.4543 -0.8400 H 0 0 0 0 0 0 0.2570 -0.0133 -0.1144 H 0 0 0 0 0 0 -0.0035 1.2861 -2.2283 H 0 0 0 0 0 0 -1.5463 1.0942 -1.4351 H 0 0 0 0 0 0 -1.2318 3.4570 -2.1721 H 0 0 0 0 0 0 0.5747 4.8476 -1.1587 H 0 0 0 0 0 0 1.2625 3.5198 -2.0586 H 0 0 0 0 0 0 -2.5601 3.0406 -0.0980 H 0 0 0 0 0 0 -1.7112 4.5611 0.0145 H 0 0 0 0 0 0 -1.4476 3.2545 2.1137 H 0 0 0 0 0 0 -1.6719 0.9755 1.1248 H 0 0 0 0 0 0 -0.2205 1.0681 2.0831 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 20 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 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 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 > ZINC00568773 > 26.705 > 0.000117178 > 1 > ZINC00568773-1050 $$$$ ZINC00569081 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0549 0.2041 -0.9314 C 0 0 0 0 0 0 0.9894 -0.6537 -0.3240 C 0 0 0 0 0 0 2.1006 -0.1143 0.3518 C 0 0 0 0 0 0 2.2897 1.2837 0.4328 C 0 0 0 0 0 0 1.3540 2.1487 -0.1962 C 0 0 0 0 0 0 0.2389 1.5986 -0.8712 C 0 0 0 0 0 0 1.5639 3.6326 -0.2096 C 0 0 0 0 0 0 2.6472 4.1189 -0.5221 O 0 0 0 0 0 0 0.5028 4.3564 0.1618 N 0 0 0 0 0 0 0.4900 5.8077 0.3037 C 0 0 0 0 0 0 1.1211 6.2589 1.6465 C 0 0 0 0 0 0 1.1719 7.8019 1.6839 C 0 0 0 0 0 0 -0.2627 8.3657 1.5807 C 0 0 0 0 0 0 -1.1016 7.8548 2.7720 C 0 0 0 0 0 0 -1.1528 6.3119 2.7391 C 0 0 0 0 0 0 0.2813 5.7479 2.8409 C 0 0 0 0 0 0 -1.8015 5.8485 1.4166 C 0 0 0 0 0 0 -0.9563 6.3563 0.2230 C 0 0 0 0 0 0 -0.9099 7.9001 0.2572 C 0 0 0 0 0 0 3.4372 1.7996 1.2008 N 0 3 0 0 0 0 4.5406 1.3246 0.9542 O 0 0 0 0 0 0 3.2121 2.6027 2.1016 O 0 5 0 0 0 0 -0.7951 -0.2086 -1.4567 H 0 0 0 0 0 0 0.8556 -1.7250 -0.3757 H 0 0 0 0 0 0 2.8148 -0.7732 0.8251 H 0 0 0 0 0 0 -0.4679 2.2465 -1.3707 H 0 0 0 0 0 0 -0.3273 3.8595 0.4390 H 0 0 0 0 0 0 1.0693 6.2287 -0.5218 H 0 0 0 0 0 0 2.1384 5.8711 1.7252 H 0 0 0 0 0 0 1.6475 8.1412 2.6050 H 0 0 0 0 0 0 1.7879 8.1786 0.8661 H 0 0 0 0 0 0 -0.2263 9.4557 1.6039 H 0 0 0 0 0 0 -2.1101 8.2685 2.7298 H 0 0 0 0 0 0 -0.6697 8.1985 3.7130 H 0 0 0 0 0 0 -1.7450 5.9516 3.5814 H 0 0 0 0 0 0 0.7420 6.0571 3.7800 H 0 0 0 0 0 0 0.2647 4.6577 2.8607 H 0 0 0 0 0 0 -2.8195 6.2336 1.3447 H 0 0 0 0 0 0 -1.8900 4.7622 1.3995 H 0 0 0 0 0 0 -1.4172 6.0383 -0.7132 H 0 0 0 0 0 0 -0.3435 8.2808 -0.5939 H 0 0 0 0 0 0 -1.9157 8.3116 0.1635 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 18 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 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 > ZINC00569081 > 15.5896 > 0.000107382 > 1 > ZINC00569081-1051 $$$$ ZINC00571929 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9908 -8.8705 -1.4352 C 0 0 0 0 0 0 1.1903 -7.3691 -1.4160 C 0 0 0 0 0 0 1.2412 -6.6464 -2.6256 C 0 0 0 0 0 0 1.4302 -5.2509 -2.6068 C 0 0 0 0 0 0 1.5668 -4.5707 -1.3816 C 0 0 0 0 0 0 1.5235 -5.2931 -0.1705 C 0 0 0 0 0 0 1.3350 -6.6891 -0.1891 C 0 0 0 0 0 0 1.8027 -2.8195 -1.4007 S 0 0 0 0 0 0 1.2811 -2.1752 0.2133 C 0 0 0 0 0 0 1.2403 -0.6604 0.1664 C 0 0 0 0 0 0 0.0129 0.0135 0.0004 C 0 0 0 0 0 0 -0.0210 1.4213 -0.0414 C 0 0 0 0 0 0 1.1706 2.1697 0.0654 C 0 0 0 0 0 0 2.3984 1.4905 0.2424 C 0 0 0 0 0 0 2.4325 0.0827 0.2874 C 0 0 0 0 0 0 1.1140 3.6679 0.0243 C 0 0 0 0 0 0 0.1553 4.2992 0.4521 O 0 0 0 0 0 0 2.1335 4.2721 -0.5717 N 0 0 0 0 0 0 1.9547 -9.3775 -1.4850 H 0 0 0 0 0 0 0.4713 -9.2067 -0.5373 H 0 0 0 0 0 0 0.3980 -9.1738 -2.2987 H 0 0 0 0 0 0 1.1371 -7.1566 -3.5723 H 0 0 0 0 0 0 1.4686 -4.6993 -3.5348 H 0 0 0 0 0 0 1.6410 -4.7949 0.7786 H 0 0 0 0 0 0 1.3053 -7.2351 0.7428 H 0 0 0 0 0 0 1.9766 -2.5005 0.9872 H 0 0 0 0 0 0 0.2969 -2.5720 0.4650 H 0 0 0 0 0 0 -0.9072 -0.5446 -0.0962 H 0 0 0 0 0 0 -0.9658 1.9330 -0.1623 H 0 0 0 0 0 0 3.3201 2.0416 0.3557 H 0 0 0 0 0 0 3.3760 -0.4288 0.4137 H 0 0 0 0 0 0 2.8672 3.7181 -0.9791 H 0 0 0 0 0 0 2.1087 5.2751 -0.6474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00571929 > -18.9997 > 9.59318e-05 > 1 > ZINC00571929-1052 $$$$ ZINC00572493 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.1145 0.2514 6.3399 C 0 0 0 0 0 0 -6.4271 0.8170 4.9701 C 0 0 0 0 0 0 -7.7056 0.6456 4.4074 C 0 0 0 0 0 0 -7.9896 1.1688 3.1331 C 0 0 0 0 0 0 -7.0042 1.8717 2.4083 C 0 0 0 0 0 0 -5.7177 2.0588 2.9779 C 0 0 0 0 0 0 -5.4379 1.5152 4.2512 C 0 0 0 0 0 0 -4.6126 2.8235 2.2592 C 0 0 0 0 0 0 -4.9441 4.2156 1.9700 N 0 0 0 0 0 0 -4.8690 4.8211 0.7179 C 0 0 0 0 0 0 -4.5230 4.3607 -0.5685 C 0 0 0 0 0 0 -4.5570 5.2585 -1.6544 C 0 0 0 0 0 0 -4.9318 6.6027 -1.4498 C 0 0 0 0 0 0 -5.2733 7.0581 -0.1588 C 0 0 0 0 0 0 -5.2464 6.1766 0.9413 C 0 0 0 0 0 0 -5.5301 6.4079 2.2694 N 0 0 0 0 0 0 -5.3351 5.2034 2.8174 C 0 0 0 0 0 0 -5.5172 5.0321 4.2994 C 0 0 1 0 0 0 -6.1229 4.1516 4.5054 H 0 0 0 0 0 0 -4.1851 4.9786 5.0563 C 0 0 0 0 0 0 -6.2178 6.1462 4.7963 O 0 0 0 0 0 0 -7.3611 2.4087 1.0328 C 0 0 0 0 0 0 -5.6503 -0.7304 6.2445 H 0 0 0 0 0 0 -7.0213 0.1462 6.9362 H 0 0 0 0 0 0 -5.4309 0.9051 6.8824 H 0 0 0 0 0 0 -8.4736 0.1107 4.9474 H 0 0 0 0 0 0 -8.9753 1.0258 2.7144 H 0 0 0 0 0 0 -4.4584 1.6414 4.6893 H 0 0 0 0 0 0 -3.6893 2.8055 2.8379 H 0 0 0 0 0 0 -4.3873 2.3012 1.3301 H 0 0 0 0 0 0 -4.2372 3.3329 -0.7277 H 0 0 0 0 0 0 -4.2955 4.9186 -2.6480 H 0 0 0 0 0 0 -4.9562 7.2885 -2.2859 H 0 0 0 0 0 0 -5.5578 8.0863 0.0032 H 0 0 0 0 0 0 -3.5987 5.8819 4.8852 H 0 0 0 0 0 0 -4.3524 4.8859 6.1295 H 0 0 0 0 0 0 -3.5824 4.1278 4.7441 H 0 0 0 0 0 0 -6.2113 6.7403 4.0466 H 0 0 0 0 0 0 -7.5259 3.4854 1.0767 H 0 0 0 0 0 0 -6.5701 2.2050 0.3119 H 0 0 0 0 0 0 -8.2736 1.9480 0.6539 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 22 1 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 29 1 0 0 0 8 30 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 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 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00572493 > 18_R_21_17_20_19 > -9.64575 > 0.000108738 > 1 > 18_R_21_17_20_19 > 18_R_21_17_20_19 > ZINC00572493-1053 $$$$ ZINC00572493 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.5860 0.3040 6.3018 C 0 0 0 0 0 0 -6.0989 0.8805 4.9980 C 0 0 0 0 0 0 -7.4575 0.7506 4.6549 C 0 0 0 0 0 0 -7.9281 1.2661 3.4338 C 0 0 0 0 0 0 -7.0507 1.9236 2.5460 C 0 0 0 0 0 0 -5.6840 2.0743 2.8980 C 0 0 0 0 0 0 -5.2172 1.5347 4.1163 C 0 0 0 0 0 0 -4.6989 2.8078 2.0001 C 0 0 0 0 0 0 -5.0282 4.2404 1.8438 N 0 0 0 0 0 0 -4.8034 4.8586 0.6063 C 0 0 0 0 0 0 -4.3027 4.3908 -0.6089 C 0 0 0 0 0 0 -4.2283 5.3159 -1.6734 C 0 0 0 0 0 0 -4.6421 6.6557 -1.5131 C 0 0 0 0 0 0 -5.1436 7.1260 -0.2789 C 0 0 0 0 0 0 -5.2089 6.2037 0.7634 C 0 0 0 0 0 0 -5.5066 5.1566 2.7391 C 0 0 0 0 0 0 -5.8523 5.0160 4.1897 C 0 0 1 0 0 0 -6.5091 4.1567 4.3284 H 0 0 0 0 0 0 -4.5859 4.8759 5.0423 C 0 0 0 0 0 0 -6.5373 6.1746 4.6347 O 0 0 0 0 0 0 -7.6035 2.4451 1.2303 C 0 0 0 0 0 0 -5.2552 -0.7244 6.1529 H 0 0 0 0 0 0 -6.3666 0.3040 7.0633 H 0 0 0 0 0 0 -4.7446 0.8828 6.6836 H 0 0 0 0 0 0 -8.1423 0.2414 5.3187 H 0 0 0 0 0 0 -8.9717 1.1423 3.1810 H 0 0 0 0 0 0 -4.1734 1.6204 4.3827 H 0 0 0 0 0 0 -3.6845 2.7406 2.3964 H 0 0 0 0 0 0 -4.6960 2.3078 1.0328 H 0 0 0 0 0 0 -3.9799 3.3690 -0.7500 H 0 0 0 0 0 0 -3.8454 4.9886 -2.6340 H 0 0 0 0 0 0 -4.5698 7.3349 -2.3554 H 0 0 0 0 0 0 -5.4552 8.1550 -0.1616 H 0 0 0 0 0 0 -3.9462 5.7549 4.9557 H 0 0 0 0 0 0 -4.8288 4.7402 6.0965 H 0 0 0 0 0 0 -3.9951 4.0144 4.7332 H 0 0 0 0 0 0 -6.8628 6.0066 5.5099 H 0 0 0 0 0 0 -7.6882 3.5310 1.2531 H 0 0 0 0 0 0 -6.9638 2.1597 0.3958 H 0 0 0 0 0 0 -8.5955 2.0376 1.0321 H 0 0 0 0 0 0 -5.6323 6.3352 2.0814 N 0 3 0 0 0 0 -6.0031 7.1352 2.5823 H 0 0 0 0 0 0 1 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 21 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 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00572493 > 17_R_20_16_19_18 > 12.1272 > 4.46117e-05 > 1 > 17_R_20_16_19_18 > 17_R_20_16_19_18 > ZINC00572493-1054 $$$$ ZINC00572494 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9838 0.1479 6.2571 C 0 0 0 0 0 0 -6.2769 0.7485 4.8979 C 0 0 0 0 0 0 -7.5839 0.7169 4.3778 C 0 0 0 0 0 0 -7.8490 1.2629 3.1093 C 0 0 0 0 0 0 -6.8167 1.8518 2.3489 C 0 0 0 0 0 0 -5.4996 1.9047 2.8774 C 0 0 0 0 0 0 -5.2417 1.3339 4.1437 C 0 0 0 0 0 0 -4.3375 2.5462 2.1217 C 0 0 0 0 0 0 -4.5487 3.9556 1.8082 N 0 0 0 0 0 0 -4.5153 4.5197 0.5356 C 0 0 0 0 0 0 -4.3017 3.9997 -0.7574 C 0 0 0 0 0 0 -4.3515 4.8679 -1.8667 C 0 0 0 0 0 0 -4.6124 6.2412 -1.6788 C 0 0 0 0 0 0 -4.8233 6.7545 -0.3816 C 0 0 0 0 0 0 -4.7758 5.9040 0.7423 C 0 0 0 0 0 0 -4.9493 6.1877 2.0763 N 0 0 0 0 0 0 -4.7761 4.9963 2.6540 C 0 0 0 0 0 0 -4.8437 4.8417 4.1512 C 0 0 2 0 0 0 -4.4239 3.8809 4.4380 H 0 0 0 0 0 0 -6.2860 4.9357 4.6618 C 0 0 0 0 0 0 -4.0678 5.8133 4.8263 O 0 0 0 0 0 0 -7.1599 2.4119 0.9794 C 0 0 0 0 0 0 -5.7043 -0.9005 6.1515 H 0 0 0 0 0 0 -6.8583 0.2065 6.9058 H 0 0 0 0 0 0 -5.1653 0.6746 6.7485 H 0 0 0 0 0 0 -8.3872 0.2674 4.9436 H 0 0 0 0 0 0 -8.8564 1.2235 2.7206 H 0 0 0 0 0 0 -4.2393 1.3491 4.5470 H 0 0 0 0 0 0 -3.4118 2.4630 2.6924 H 0 0 0 0 0 0 -4.1732 1.9865 1.2015 H 0 0 0 0 0 0 -4.1035 2.9496 -0.9020 H 0 0 0 0 0 0 -4.1892 4.4831 -2.8649 H 0 0 0 0 0 0 -4.6491 6.9051 -2.5318 H 0 0 0 0 0 0 -5.0201 7.8041 -0.2275 H 0 0 0 0 0 0 -6.7208 5.9079 4.4259 H 0 0 0 0 0 0 -6.9108 4.1758 4.1917 H 0 0 0 0 0 0 -6.3444 4.7873 5.7394 H 0 0 0 0 0 0 -4.2362 5.7445 5.7506 H 0 0 0 0 0 0 -7.2194 3.4998 1.0178 H 0 0 0 0 0 0 -6.4131 2.1270 0.2392 H 0 0 0 0 0 0 -8.1226 2.0387 0.6297 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 22 1 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 29 1 0 0 0 8 30 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 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 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00572494 > 18_S_21_17_20_19 > -1.27324 > 5.86926e-05 > 1 > 18_S_21_17_20_19 > 18_S_21_17_20_19 > ZINC00572494-1055 $$$$ ZINC00572494 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.7701 0.2348 6.2665 C 0 0 0 0 0 0 -6.1535 0.7889 4.9096 C 0 0 0 0 0 0 -7.4861 0.7032 4.4653 C 0 0 0 0 0 0 -7.8393 1.1973 3.1967 C 0 0 0 0 0 0 -6.8687 1.7892 2.3610 C 0 0 0 0 0 0 -5.5273 1.8912 2.8120 C 0 0 0 0 0 0 -5.1787 1.3758 4.0796 C 0 0 0 0 0 0 -4.4418 2.5304 1.9609 C 0 0 0 0 0 0 -4.6284 3.9878 1.8042 N 0 0 0 0 0 0 -4.5123 4.5686 0.5330 C 0 0 0 0 0 0 -4.2833 4.0386 -0.7377 C 0 0 0 0 0 0 -4.2273 4.9488 -1.8160 C 0 0 0 0 0 0 -4.3927 6.3358 -1.6162 C 0 0 0 0 0 0 -4.6197 6.8691 -0.3280 C 0 0 0 0 0 0 -4.6748 5.9598 0.7264 C 0 0 0 0 0 0 -4.8392 4.9600 2.7406 C 0 0 0 0 0 0 -4.9795 4.8585 4.2269 C 0 0 2 0 0 0 -4.4065 4.0034 4.5868 H 0 0 0 0 0 0 -6.4514 4.7409 4.6413 C 0 0 0 0 0 0 -4.4788 6.0360 4.8317 O 0 0 0 0 0 0 -7.2955 2.2988 0.9955 C 0 0 0 0 0 0 -5.5439 -0.8290 6.1869 H 0 0 0 0 0 0 -6.5849 0.3575 6.9809 H 0 0 0 0 0 0 -4.8924 0.7424 6.6675 H 0 0 0 0 0 0 -8.2412 0.2459 5.0894 H 0 0 0 0 0 0 -8.8657 1.1108 2.8688 H 0 0 0 0 0 0 -4.1548 1.4253 4.4216 H 0 0 0 0 0 0 -3.4597 2.3720 2.4093 H 0 0 0 0 0 0 -4.4221 2.0282 0.9963 H 0 0 0 0 0 0 -4.1513 2.9808 -0.9142 H 0 0 0 0 0 0 -4.0515 4.5729 -2.8181 H 0 0 0 0 0 0 -4.3408 7.0022 -2.4703 H 0 0 0 0 0 0 -4.7402 7.9338 -0.1815 H 0 0 0 0 0 0 -7.0314 5.6073 4.3223 H 0 0 0 0 0 0 -6.9197 3.8611 4.2034 H 0 0 0 0 0 0 -6.5546 4.6488 5.7227 H 0 0 0 0 0 0 -4.4534 5.9028 5.7704 H 0 0 0 0 0 0 -7.2589 3.3871 0.9654 H 0 0 0 0 0 0 -6.6506 1.9013 0.2124 H 0 0 0 0 0 0 -8.3164 1.9939 0.7624 H 0 0 0 0 0 0 -4.8644 6.1498 2.0910 N 0 3 0 0 0 0 -4.9532 7.0053 2.6263 H 0 0 0 0 0 0 1 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 21 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 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00572494 > 17_S_20_16_19_18 > 13.36 > 8.7821e-05 > 1 > 17_S_20_16_19_18 > 17_S_20_16_19_18 > ZINC00572494-1056 $$$$ ZINC00573338 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9827 -1.6649 -1.3549 C 0 0 0 0 0 0 3.8121 -0.2139 -1.3303 N 0 0 0 0 0 0 5.0079 0.5380 -1.7040 C 0 0 0 0 0 0 2.6388 0.3843 -0.9952 C 0 0 0 0 0 0 1.6047 -0.3445 -0.3602 C 0 0 0 0 0 0 0.3904 0.2764 -0.0092 C 0 0 0 0 0 0 0.1849 1.6429 -0.2753 C 0 0 0 0 0 0 1.2002 2.3740 -0.9235 C 0 0 0 0 0 0 2.4146 1.7536 -1.2739 C 0 0 0 0 0 0 -1.0905 2.2713 0.0843 C 0 0 0 0 0 0 -1.2735 3.3934 0.8116 C 0 0 0 0 0 0 -0.3404 4.2404 1.5620 C 0 0 0 0 0 0 1.0395 4.1435 1.8289 C 0 0 0 0 0 0 1.6407 5.1522 2.6167 C 0 0 0 0 0 0 0.8716 6.2229 3.1340 C 0 0 0 0 0 0 -0.5159 6.2972 2.8792 C 0 0 0 0 0 0 -1.0868 5.2829 2.0919 C 0 0 0 0 0 0 -2.4240 5.1035 1.7285 N 0 0 0 0 0 0 -2.5932 3.9956 0.9943 C 0 0 0 0 0 0 -3.6775 3.6033 0.5721 O 0 0 0 0 0 0 1.6310 7.4378 4.0935 Cl 0 0 0 0 0 0 3.1256 -2.1479 -1.8262 H 0 0 0 0 0 0 4.8662 -1.9649 -1.9197 H 0 0 0 0 0 0 4.0836 -2.0544 -0.3411 H 0 0 0 0 0 0 5.1553 1.3887 -1.0373 H 0 0 0 0 0 0 5.9105 -0.0715 -1.6452 H 0 0 0 0 0 0 4.9199 0.9111 -2.7251 H 0 0 0 0 0 0 1.7270 -1.3897 -0.1223 H 0 0 0 0 0 0 -0.3820 -0.3024 0.4759 H 0 0 0 0 0 0 1.0497 3.4180 -1.1568 H 0 0 0 0 0 0 3.1631 2.3488 -1.7733 H 0 0 0 0 0 0 -1.9618 1.8202 -0.3717 H 0 0 0 0 0 0 1.6315 3.3194 1.4621 H 0 0 0 0 0 0 2.6979 5.1024 2.8334 H 0 0 0 0 0 0 -1.1095 7.1031 3.2846 H 0 0 0 0 0 0 -3.1733 5.7168 2.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 M END > ZINC00573338 > 21.078 > 0.000124434 > 1 > ZINC00573338-1057 $$$$ ZINC00573451 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.2972 4.6079 -0.4985 C 0 0 0 0 0 0 -4.1718 5.5758 -0.3265 C 0 0 0 0 0 0 -2.8393 5.3369 -0.1412 C 0 0 0 0 0 0 -2.2018 6.5976 -0.0164 C 0 0 0 0 0 0 -3.1347 7.5856 -0.1462 C 0 0 0 0 0 0 -4.3602 6.9562 -0.3419 N 0 0 0 0 0 0 -5.6342 7.6337 -0.5236 C 0 0 0 0 0 0 -2.9928 9.0743 -0.0988 C 0 0 0 0 0 0 -0.7660 6.8153 0.1874 C 0 0 0 0 0 0 0.0411 6.2058 1.0808 C 0 0 0 0 0 0 -0.2343 5.2882 2.1915 C 0 0 0 0 0 0 -1.4273 4.7882 2.7490 C 0 0 0 0 0 0 -1.3341 3.9087 3.8522 C 0 0 0 0 0 0 -0.0737 3.5535 4.3911 C 0 0 0 0 0 0 1.1153 4.0820 3.8412 C 0 0 0 0 0 0 0.9928 4.9516 2.7440 C 0 0 0 0 0 0 1.9957 5.6361 2.0531 N 0 0 0 0 0 0 1.4891 6.4091 1.0830 C 0 0 0 0 0 0 2.1624 7.1356 0.3563 O 0 0 0 0 0 0 0.0104 2.4811 5.7390 Cl 0 0 0 0 0 0 -6.1017 4.8120 0.2082 H 0 0 0 0 0 0 -5.7037 4.6594 -1.5086 H 0 0 0 0 0 0 -4.9585 3.5857 -0.3289 H 0 0 0 0 0 0 -2.3727 4.3632 -0.0975 H 0 0 0 0 0 0 -6.0894 7.8200 0.4491 H 0 0 0 0 0 0 -5.4914 8.5827 -1.0396 H 0 0 0 0 0 0 -6.3106 7.0270 -1.1246 H 0 0 0 0 0 0 -3.1516 9.5102 -1.0850 H 0 0 0 0 0 0 -3.7107 9.5148 0.5929 H 0 0 0 0 0 0 -1.9964 9.3635 0.2353 H 0 0 0 0 0 0 -0.3046 7.4678 -0.5412 H 0 0 0 0 0 0 -2.3938 5.0752 2.3653 H 0 0 0 0 0 0 -2.2350 3.5093 4.2945 H 0 0 0 0 0 0 2.0779 3.8288 4.2599 H 0 0 0 0 0 0 2.9761 5.5806 2.2762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M END > ZINC00573451 > 10.5617 > 0.000103671 > 1 > ZINC00573451-1058 $$$$ ZINC00574856 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.7994 -0.4915 0.2162 C 0 0 0 0 0 0 2.5357 0.1530 0.1709 O 0 0 0 0 0 0 2.4774 1.4567 -0.2786 C 0 0 0 0 0 0 3.6145 2.1996 -0.6840 C 0 0 0 0 0 0 3.4913 3.5291 -1.1375 C 0 0 0 0 0 0 2.2130 4.1335 -1.1932 C 0 0 0 0 0 0 1.0820 3.3960 -0.7948 C 0 0 0 0 0 0 1.2065 2.0727 -0.3236 C 0 0 0 0 0 0 0.0118 1.3186 0.0813 C 0 0 0 0 0 0 -0.9533 1.7023 0.9439 C 0 0 0 0 0 0 -1.0738 2.8631 1.8331 C 0 0 0 0 0 0 -0.2079 3.9311 2.1399 C 0 0 0 0 0 0 -0.6430 4.8987 3.0746 C 0 0 0 0 0 0 -1.9113 4.7866 3.6956 C 0 0 0 0 0 0 -2.7609 3.6973 3.4007 C 0 0 0 0 0 0 -2.3028 2.7532 2.4668 C 0 0 0 0 0 0 -2.9231 1.5792 2.0366 N 0 0 0 0 0 0 -2.1639 0.9110 1.1581 C 0 0 0 0 0 0 -2.4806 -0.1602 0.6467 O 0 0 0 0 0 0 2.0232 5.5567 -1.6974 C 0 0 0 0 0 0 3.3237 6.3706 -1.7379 C 0 0 0 0 0 0 4.4639 5.5569 -2.3576 C 0 0 0 0 0 0 4.7477 4.2889 -1.5403 C 0 0 0 0 0 0 4.4824 0.0182 0.8970 H 0 0 0 0 0 0 3.6694 -1.5099 0.5821 H 0 0 0 0 0 0 4.2516 -0.5527 -0.7745 H 0 0 0 0 0 0 4.6016 1.7663 -0.6527 H 0 0 0 0 0 0 0.1024 3.8486 -0.8487 H 0 0 0 0 0 0 -0.1304 0.3889 -0.4529 H 0 0 0 0 0 0 0.7714 4.0111 1.6942 H 0 0 0 0 0 0 0.0043 5.7275 3.3230 H 0 0 0 0 0 0 -2.2255 5.5331 4.4108 H 0 0 0 0 0 0 -3.7214 3.5945 3.8841 H 0 0 0 0 0 0 -3.8192 1.2611 2.3665 H 0 0 0 0 0 0 1.6003 5.4960 -2.7010 H 0 0 0 0 0 0 1.2849 6.0689 -1.0790 H 0 0 0 0 0 0 3.1673 7.2993 -2.2875 H 0 0 0 0 0 0 3.6034 6.6545 -0.7224 H 0 0 0 0 0 0 4.1842 5.2753 -3.3738 H 0 0 0 0 0 0 5.3689 6.1593 -2.4414 H 0 0 0 0 0 0 5.2766 4.5576 -0.6250 H 0 0 0 0 0 0 5.4111 3.6296 -2.1014 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 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 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 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00574856 > 28.852 > 5.92632e-05 > 1 > ZINC00574856-1059 $$$$ ZINC00575206 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.7298 5.8251 -0.0283 C 0 0 0 0 0 0 4.7561 4.3668 0.0596 N 0 0 0 0 0 0 6.0965 3.7963 0.1734 C 0 0 0 0 0 0 3.6304 3.6062 0.0378 C 0 0 0 0 0 0 2.3562 4.1870 0.2403 C 0 0 0 0 0 0 1.1895 3.3995 0.2184 C 0 0 0 0 0 0 1.2697 2.0128 -0.0078 C 0 0 0 0 0 0 2.5338 1.4219 -0.2115 C 0 0 0 0 0 0 3.6993 2.2112 -0.1880 C 0 0 0 0 0 0 0.1363 1.2889 -0.0232 N 0 0 0 0 0 0 -0.0001 -0.1343 -0.2728 C 0 0 0 0 0 0 -1.4381 -0.5929 -0.1534 C 0 0 0 0 0 0 -2.0974 -0.5219 1.0899 C 0 0 0 0 0 0 -3.4376 -0.9412 1.2055 C 0 0 0 0 0 0 -4.1382 -1.4351 0.0800 C 0 0 0 0 0 0 -3.4676 -1.4989 -1.1643 C 0 0 0 0 0 0 -2.1272 -1.0801 -1.2815 C 0 0 0 0 0 0 -5.5438 -1.8743 0.2012 N 0 3 0 0 0 0 -6.1074 -2.2982 -0.8030 O 0 0 0 0 0 0 -6.0833 -1.7946 1.3005 O 0 5 0 0 0 0 4.4366 6.2597 0.9281 H 0 0 0 0 0 0 5.7024 6.2368 -0.3008 H 0 0 0 0 0 0 4.0210 6.1552 -0.7891 H 0 0 0 0 0 0 6.4159 3.3791 -0.7824 H 0 0 0 0 0 0 6.8337 4.5399 0.4791 H 0 0 0 0 0 0 6.1179 3.0022 0.9210 H 0 0 0 0 0 0 2.2507 5.2440 0.4267 H 0 0 0 0 0 0 0.2343 3.8760 0.3800 H 0 0 0 0 0 0 2.6311 0.3622 -0.3897 H 0 0 0 0 0 0 4.6455 1.7221 -0.3579 H 0 0 0 0 0 0 -0.7365 1.7829 0.0966 H 0 0 0 0 0 0 0.3841 -0.3674 -1.2672 H 0 0 0 0 0 0 0.6055 -0.6916 0.4438 H 0 0 0 0 0 0 -1.5722 -0.1450 1.9565 H 0 0 0 0 0 0 -3.9302 -0.8826 2.1656 H 0 0 0 0 0 0 -3.9847 -1.8706 -2.0374 H 0 0 0 0 0 0 -1.6321 -1.1313 -2.2408 H 0 0 0 0 0 0 1 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 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 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 > ZINC00575206 > 2.67827 > 9.91451e-05 > 1 > ZINC00575206-1060 $$$$ ZINC00575206 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.1707 5.1079 -0.9953 C 0 0 0 0 0 0 5.8402 4.0218 1.1143 C 0 0 0 0 0 0 3.5118 3.7208 0.2577 C 0 0 0 0 0 0 2.3152 4.1557 0.8612 C 0 0 0 0 0 0 1.1737 3.3332 0.8002 C 0 0 0 0 0 0 1.2234 2.0862 0.1427 C 0 0 0 0 0 0 2.4301 1.6620 -0.4585 C 0 0 0 0 0 0 3.5777 2.4761 -0.4038 C 0 0 0 0 0 0 0.1145 1.3306 0.1062 N 0 0 0 0 0 0 -0.0655 0.0382 -0.5324 C 0 0 0 0 0 0 -1.4618 -0.5013 -0.3120 C 0 0 0 0 0 0 -1.8628 -0.9094 0.9758 C 0 0 0 0 0 0 -3.1653 -1.4032 1.1883 C 0 0 0 0 0 0 -4.0864 -1.4934 0.1182 C 0 0 0 0 0 0 -3.6742 -1.0778 -1.1699 C 0 0 0 0 0 0 -2.3719 -0.5837 -1.3845 C 0 0 0 0 0 0 -5.4530 -2.0089 0.3422 N 0 3 0 0 0 0 -6.2132 -2.0691 -0.6187 O 0 0 0 0 0 0 -5.7636 -2.3477 1.4798 O 0 5 0 0 0 0 4.3349 5.5587 -1.5332 H 0 0 0 0 0 0 5.9455 5.8688 -0.8896 H 0 0 0 0 0 0 5.5702 4.3010 -1.6118 H 0 0 0 0 0 0 6.2743 3.1589 0.6067 H 0 0 0 0 0 0 6.6336 4.7524 1.2789 H 0 0 0 0 0 0 5.4855 3.6921 2.0924 H 0 0 0 0 0 0 2.2470 5.1058 1.3719 H 0 0 0 0 0 0 0.2554 3.6671 1.2637 H 0 0 0 0 0 0 2.4879 0.7098 -0.9665 H 0 0 0 0 0 0 4.4878 2.1286 -0.8713 H 0 0 0 0 0 0 -0.7295 1.6915 0.5325 H 0 0 0 0 0 0 0.1321 0.1250 -1.6021 H 0 0 0 0 0 0 0.6532 -0.6774 -0.1296 H 0 0 0 0 0 0 -1.1706 -0.8464 1.8035 H 0 0 0 0 0 0 -3.4598 -1.7159 2.1802 H 0 0 0 0 0 0 -4.3630 -1.1374 -2.0009 H 0 0 0 0 0 0 -2.0786 -0.2680 -2.3755 H 0 0 0 0 0 0 4.7308 4.6113 0.3293 N 0 3 0 0 0 0 4.4694 5.4434 0.8406 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 37 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 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 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 37 38 1 0 0 0 M CHG 3 17 1 19 -1 37 1 M END > ZINC00575206 > 29.4431 > 6.36208e-05 > 1 > ZINC00575206-1061 $$$$ ZINC00575206 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.9619 5.5531 0.6625 C 0 0 0 0 0 0 4.8236 4.2559 -0.0002 N 0 0 0 0 0 0 6.0755 3.7561 -0.5692 C 0 0 0 0 0 0 3.6510 3.5865 -0.0830 C 0 0 0 0 0 0 2.5627 3.9299 0.7568 C 0 0 0 0 0 0 1.3408 3.2358 0.6765 C 0 0 0 0 0 0 1.2087 2.1896 -0.2530 C 0 0 0 0 0 0 2.2698 1.8277 -1.1008 C 0 0 0 0 0 0 3.4875 2.5282 -1.0107 C 0 0 0 0 0 0 -0.1892 0.2672 0.5398 C 0 0 0 0 0 0 -1.5433 -0.3798 0.3450 C 0 0 0 0 0 0 -2.6420 0.0221 1.1329 C 0 0 0 0 0 0 -3.9051 -0.5731 0.9412 C 0 0 0 0 0 0 -4.0921 -1.5761 -0.0386 C 0 0 0 0 0 0 -2.9834 -1.9710 -0.8234 C 0 0 0 0 0 0 -1.7184 -1.3786 -0.6354 C 0 0 0 0 0 0 -5.4183 -2.1978 -0.2389 N 0 3 0 0 0 0 -5.5250 -3.0590 -1.1051 O 0 0 0 0 0 0 -6.3456 -1.8144 0.4658 O 0 5 0 0 0 0 5.0208 5.4284 1.7447 H 0 0 0 0 0 0 5.8605 6.0821 0.3403 H 0 0 0 0 0 0 4.1174 6.2051 0.4349 H 0 0 0 0 0 0 6.1096 3.9386 -1.6443 H 0 0 0 0 0 0 6.9473 4.2380 -0.1232 H 0 0 0 0 0 0 6.1883 2.6849 -0.3965 H 0 0 0 0 0 0 2.6550 4.7246 1.4831 H 0 0 0 0 0 0 0.5281 3.5154 1.3308 H 0 0 0 0 0 0 2.1708 1.0267 -1.8187 H 0 0 0 0 0 0 4.2919 2.2472 -1.6753 H 0 0 0 0 0 0 0.6010 -0.4515 0.3119 H 0 0 0 0 0 0 -0.0644 0.5578 1.5852 H 0 0 0 0 0 0 -2.5322 0.7800 1.8961 H 0 0 0 0 0 0 -4.7401 -0.2616 1.5544 H 0 0 0 0 0 0 -3.1059 -2.7401 -1.5743 H 0 0 0 0 0 0 -0.8905 -1.7098 -1.2468 H 0 0 0 0 0 0 -0.0891 1.4448 -0.3413 N 0 3 0 0 0 0 -0.2450 1.1260 -1.2866 H 0 0 0 0 0 0 -0.8590 2.0566 -0.1125 H 0 0 0 0 0 0 1 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 36 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 10 31 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 3 17 1 19 -1 36 1 M END > ZINC00575206 > 13.8093 > 8.05556e-05 > 1 > ZINC00575206-1062 $$$$ ZINC00575206 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9940 5.5874 -0.6173 C 0 0 0 0 0 0 6.1025 3.6036 0.3271 C 0 0 0 0 0 0 3.5854 3.6786 0.2309 C 0 0 0 0 0 0 2.6756 3.6918 1.3133 C 0 0 0 0 0 0 1.4587 2.9772 1.2198 C 0 0 0 0 0 0 1.1569 2.2522 0.0463 C 0 0 0 0 0 0 2.0645 2.2350 -1.0352 C 0 0 0 0 0 0 3.2818 2.9488 -0.9436 C 0 0 0 0 0 0 -0.1187 0.1084 0.4103 C 0 0 0 0 0 0 -1.4977 -0.4882 0.2350 C 0 0 0 0 0 0 -2.4502 -0.3922 1.2713 C 0 0 0 0 0 0 -3.7389 -0.9366 1.1002 C 0 0 0 0 0 0 -4.0984 -1.5836 -0.1052 C 0 0 0 0 0 0 -3.1352 -1.6748 -1.1372 C 0 0 0 0 0 0 -1.8451 -1.1320 -0.9712 C 0 0 0 0 0 0 -5.4521 -2.1507 -0.2834 N 0 3 0 0 0 0 -5.7102 -2.6942 -1.3513 O 0 0 0 0 0 0 -6.2479 -2.0368 0.6419 O 0 5 0 0 0 0 4.1127 6.2283 -0.5591 H 0 0 0 0 0 0 5.8645 6.2083 -0.3972 H 0 0 0 0 0 0 5.0869 5.2340 -1.6457 H 0 0 0 0 0 0 6.2566 3.1409 -0.6492 H 0 0 0 0 0 0 6.9945 4.1860 0.5656 H 0 0 0 0 0 0 6.0241 2.8075 1.0694 H 0 0 0 0 0 0 2.8903 4.2447 2.2190 H 0 0 0 0 0 0 0.7660 2.9957 2.0509 H 0 0 0 0 0 0 1.8382 1.6830 -1.9378 H 0 0 0 0 0 0 3.9668 2.9288 -1.7815 H 0 0 0 0 0 0 0.6101 -0.4766 -0.1551 H 0 0 0 0 0 0 0.1740 0.0567 1.4613 H 0 0 0 0 0 0 -2.2093 0.0860 2.2105 H 0 0 0 0 0 0 -4.4610 -0.8636 1.9028 H 0 0 0 0 0 0 -3.3909 -2.1721 -2.0636 H 0 0 0 0 0 0 -1.1331 -1.2300 -1.7787 H 0 0 0 0 0 0 4.8916 4.4600 0.3410 N 0 3 0 0 0 0 4.9214 4.9091 1.2485 H 0 0 0 0 0 0 -0.1429 1.5077 -0.0579 N 0 3 0 0 0 0 -0.4681 1.4842 -1.0150 H 0 0 0 0 0 0 -0.8680 1.9743 0.4702 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 35 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 35 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 37 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 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 4 16 1 18 -1 35 1 37 1 M END > ZINC00575206 > 106.226 > 9.75597e-05 > 1 > ZINC00575206-1063 $$$$ ZINC00575575 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.8144 3.2266 3.2799 C 0 0 0 0 0 0 -0.9381 4.0913 2.1749 C 0 0 0 0 0 0 0.0394 4.1000 1.1516 C 0 0 0 0 0 0 1.1548 3.2429 1.2747 C 0 0 0 0 0 0 1.2820 2.3787 2.3782 C 0 0 0 0 0 0 0.2950 2.3669 3.3822 C 0 0 0 0 0 0 2.3664 1.5573 2.4644 O 0 0 0 0 0 0 -0.0382 5.0018 -0.0279 C 0 0 0 0 0 0 -1.0524 5.4174 -0.6826 N 0 0 0 0 0 0 -2.3433 4.9383 -0.4535 C 0 0 0 0 0 0 -2.6712 3.5733 -0.6068 C 0 0 0 0 0 0 -3.9855 3.1259 -0.3741 C 0 0 0 0 0 0 -5.0034 4.0325 0.0018 C 0 0 0 0 0 0 -4.6717 5.4013 0.1287 C 0 0 0 0 0 0 -3.3575 5.8495 -0.1035 C 0 0 0 0 0 0 -6.2680 3.6002 0.2319 N 0 0 0 0 0 0 -6.7574 2.2459 -0.0085 C 0 0 0 0 0 0 -8.2783 2.3026 0.1240 C 0 0 0 0 0 0 -8.4981 3.4554 1.0920 C 0 0 0 0 0 0 -7.3620 4.4171 0.7486 C 0 0 0 0 0 0 -1.5722 3.2265 4.0499 H 0 0 0 0 0 0 -1.7909 4.7528 2.1206 H 0 0 0 0 0 0 1.9214 3.2377 0.5128 H 0 0 0 0 0 0 0.3785 1.7088 4.2346 H 0 0 0 0 0 0 2.3699 1.0073 3.2325 H 0 0 0 0 0 0 0.9399 5.3506 -0.3699 H 0 0 0 0 0 0 -1.9144 2.8601 -0.8981 H 0 0 0 0 0 0 -4.1934 2.0737 -0.4872 H 0 0 0 0 0 0 -5.4193 6.1307 0.3976 H 0 0 0 0 0 0 -3.1276 6.9003 -0.0073 H 0 0 0 0 0 0 -6.4652 1.8790 -0.9936 H 0 0 0 0 0 0 -6.3328 1.5776 0.7422 H 0 0 0 0 0 0 -8.7102 1.3625 0.4683 H 0 0 0 0 0 0 -8.7219 2.5446 -0.8428 H 0 0 0 0 0 0 -8.3827 3.1018 2.1175 H 0 0 0 0 0 0 -9.4838 3.9124 1.0005 H 0 0 0 0 0 0 -7.0590 4.9926 1.6245 H 0 0 0 0 0 0 -7.6762 5.1183 -0.0261 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 9 2 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 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 20 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 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00575575 > 19.291 > 8.9482e-05 > 1 > ZINC00575575-1064 $$$$ ZINC00578005 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.4803 9.0779 -2.4779 C 0 0 0 0 0 0 3.8274 8.5549 -1.2152 C 0 0 0 0 0 0 2.5362 8.9900 -0.8537 C 0 0 0 0 0 0 1.9283 8.5035 0.3192 C 0 0 0 0 0 0 2.6061 7.5732 1.1360 C 0 0 0 0 0 0 3.9020 7.1449 0.7769 C 0 0 0 0 0 0 4.5089 7.6320 -0.3963 C 0 0 0 0 0 0 1.9285 7.0061 2.3804 C 0 0 0 0 0 0 1.2052 5.6774 2.1106 C 0 0 0 0 0 0 0.7921 5.0206 3.0626 O 0 0 0 0 0 0 1.0740 5.3138 0.8224 N 0 0 0 0 0 0 0.5078 4.1462 0.2439 C 0 0 0 0 0 0 -0.4178 3.3184 0.9240 C 0 0 0 0 0 0 -0.9669 2.1752 0.3001 C 0 0 0 0 0 0 -0.5815 1.8703 -1.0247 C 0 0 0 0 0 0 0.3274 2.6938 -1.7140 C 0 0 0 0 0 0 0.8717 3.8332 -1.0882 C 0 0 0 0 0 0 1.8520 4.7056 -1.8574 C 0 0 0 0 0 0 -1.9315 1.3161 1.0165 N 0 3 0 0 0 0 -2.2839 1.6469 2.1437 O 0 0 0 0 0 0 -2.3425 0.3098 0.4463 O 0 5 0 0 0 0 5.5653 9.1063 -2.3725 H 0 0 0 0 0 0 4.2337 8.4361 -3.3238 H 0 0 0 0 0 0 4.1398 10.0892 -2.7026 H 0 0 0 0 0 0 2.0073 9.7002 -1.4735 H 0 0 0 0 0 0 0.9364 8.8430 0.5834 H 0 0 0 0 0 0 4.4329 6.4339 1.3948 H 0 0 0 0 0 0 5.5005 7.2948 -0.6631 H 0 0 0 0 0 0 1.2080 7.7235 2.7741 H 0 0 0 0 0 0 2.6716 6.8496 3.1631 H 0 0 0 0 0 0 1.5328 5.9459 0.1813 H 0 0 0 0 0 0 -0.7280 3.5496 1.9320 H 0 0 0 0 0 0 -0.9898 1.0006 -1.5196 H 0 0 0 0 0 0 0.6031 2.4425 -2.7282 H 0 0 0 0 0 0 1.4580 5.7158 -1.9744 H 0 0 0 0 0 0 2.8059 4.7654 -1.3320 H 0 0 0 0 0 0 2.0459 4.3062 -2.8532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00578005 > 7.88147 > 8.86434e-05 > 1 > ZINC00578005-1065 $$$$ ZINC00579979 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.0323 -0.9482 -1.5491 C 0 0 0 0 0 0 2.1474 -0.3091 -0.7382 C 0 0 0 0 0 0 3.3380 -1.0321 -0.5209 C 0 0 0 0 0 0 4.3889 -0.4622 0.2188 C 0 0 0 0 0 0 4.2503 0.8298 0.7556 C 0 0 0 0 0 0 3.0646 1.5662 0.5537 C 0 0 0 0 0 0 2.0139 1.0031 -0.2195 C 0 0 0 0 0 0 0.7888 1.6836 -0.4300 N 0 0 0 0 0 0 0.6058 2.8115 -1.1357 C 0 0 0 0 0 0 1.5287 3.4921 -1.5811 O 0 0 0 0 0 0 -0.8579 3.2522 -1.3477 C 0 0 1 0 0 0 -1.1612 3.7247 -0.4127 H 0 0 0 0 0 0 -1.0053 4.3118 -2.4567 C 0 0 0 0 0 0 -1.7701 2.0477 -1.5924 C 0 0 0 0 0 0 -1.6602 1.2880 -2.7782 C 0 0 0 0 0 0 -2.4934 0.1724 -2.9893 C 0 0 0 0 0 0 -3.4555 -0.2030 -2.0236 C 0 0 0 0 0 0 -3.5650 0.5652 -0.8413 C 0 0 0 0 0 0 -2.7319 1.6810 -0.6269 C 0 0 0 0 0 0 -4.3279 -1.3749 -2.2448 N 0 3 0 0 0 0 -5.1523 -1.6540 -1.3800 O 0 0 0 0 0 0 -4.1825 -2.0177 -3.2797 O 0 5 0 0 0 0 2.9511 2.9409 1.1916 C 0 0 0 0 0 0 0.8392 -0.3623 -2.4481 H 0 0 0 0 0 0 1.2936 -1.9599 -1.8597 H 0 0 0 0 0 0 0.1132 -1.0040 -0.9658 H 0 0 0 0 0 0 3.4552 -2.0276 -0.9236 H 0 0 0 0 0 0 5.3010 -1.0186 0.3794 H 0 0 0 0 0 0 5.0611 1.2528 1.3307 H 0 0 0 0 0 0 -0.0518 1.1622 -0.2381 H 0 0 0 0 0 0 -0.6774 3.9325 -3.4247 H 0 0 0 0 0 0 -2.0418 4.6335 -2.5554 H 0 0 0 0 0 0 -0.4074 5.1971 -2.2363 H 0 0 0 0 0 0 -0.9300 1.5537 -3.5304 H 0 0 0 0 0 0 -2.3933 -0.3980 -3.9020 H 0 0 0 0 0 0 -4.2968 0.2985 -0.0917 H 0 0 0 0 0 0 -2.8404 2.2527 0.2844 H 0 0 0 0 0 0 1.9459 3.1188 1.5723 H 0 0 0 0 0 0 3.6422 3.0446 2.0279 H 0 0 0 0 0 0 3.1885 3.7148 0.4614 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 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 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 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 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00579979 > 11_S_9_14_13_12 > 15.0055 > 6.69764e-05 > 1 > 11_S_9_14_13_12 > 11_S_9_14_13_12 > ZINC00579979-1066 $$$$ ZINC00580091 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.7442 0.7001 0.1320 C 0 0 0 0 0 0 -5.2573 0.4200 0.1991 C 0 0 0 0 0 0 -4.7164 -0.7027 -0.4598 C 0 0 0 0 0 0 -3.3339 -0.9635 -0.3953 C 0 0 0 0 0 0 -2.4807 -0.1017 0.3232 C 0 0 0 0 0 0 -3.0253 1.0147 0.9921 C 0 0 0 0 0 0 -4.4074 1.2762 0.9284 C 0 0 0 0 0 0 -1.1661 -0.3737 0.3817 N 0 0 0 0 0 0 -0.0238 0.3766 0.1658 C 0 0 0 0 0 0 1.1947 -0.1685 0.1742 N 0 0 0 0 0 0 2.1866 0.7821 -0.0814 C 0 0 0 0 0 0 1.6920 2.0353 -0.2998 C 0 0 0 0 0 0 -0.0416 2.1079 -0.1850 S 0 0 0 0 0 0 2.4956 3.2020 -0.5918 C 0 0 0 0 0 0 2.0467 4.3426 -0.6839 O 0 0 0 0 0 0 3.9843 2.9154 -0.8314 C 0 0 0 0 0 0 4.5602 1.7093 -0.0176 C 0 0 0 0 0 0 3.6486 0.4420 -0.1034 C 0 0 0 0 0 0 4.7301 2.1110 1.4651 C 0 0 0 0 0 0 5.9541 1.3679 -0.5810 C 0 0 0 0 0 0 -7.2570 0.2093 0.9595 H 0 0 0 0 0 0 -6.9416 1.7709 0.1915 H 0 0 0 0 0 0 -7.1685 0.3323 -0.8027 H 0 0 0 0 0 0 -5.3578 -1.3690 -1.0179 H 0 0 0 0 0 0 -2.9361 -1.8259 -0.9098 H 0 0 0 0 0 0 -2.3891 1.6740 1.5640 H 0 0 0 0 0 0 -4.8095 2.1354 1.4450 H 0 0 0 0 0 0 -0.9505 -1.3578 0.3661 H 0 0 0 0 0 0 4.5512 3.8227 -0.6218 H 0 0 0 0 0 0 4.0953 2.7244 -1.8987 H 0 0 0 0 0 0 3.8908 -0.2626 0.6936 H 0 0 0 0 0 0 3.8546 -0.0912 -1.0324 H 0 0 0 0 0 0 5.1932 1.3121 2.0460 H 0 0 0 0 0 0 5.3610 2.9946 1.5701 H 0 0 0 0 0 0 3.7735 2.3373 1.9381 H 0 0 0 0 0 0 5.9039 1.0845 -1.6332 H 0 0 0 0 0 0 6.6341 2.2176 -0.5061 H 0 0 0 0 0 0 6.4102 0.5365 -0.0415 H 0 0 0 0 0 0 1 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00580091 > -1.1624 > 8.61117e-05 > 1 > ZINC00580091-1067 $$$$ ZINC00580369 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.2481 -1.6304 0.3783 C 0 0 0 0 0 0 1.4940 -0.3486 0.2073 C 0 0 0 0 0 0 0.1466 -0.1008 0.0710 C 0 0 0 0 0 0 -0.0392 1.3188 -0.0631 C 0 0 0 0 0 0 -1.1454 2.1886 -0.2308 C 0 0 0 0 0 0 -0.9687 3.5843 -0.3314 C 0 0 0 0 0 0 0.3214 4.1444 -0.2667 C 0 0 0 0 0 0 1.4396 3.3067 -0.1008 C 0 0 0 0 0 0 1.2547 1.9164 -0.0013 C 0 0 0 0 0 0 2.1480 0.8744 0.1621 N 0 0 0 0 0 0 3.1491 0.9689 0.2402 H 0 0 0 0 0 0 -0.9513 -1.0785 0.0580 C 0 0 0 0 0 0 -0.7477 -2.3405 0.1818 N 0 0 0 0 0 0 -1.8305 -3.1536 0.1572 N 0 0 0 0 0 0 -1.7749 -4.4888 0.2605 C 0 0 0 0 0 0 -0.7150 -5.1090 0.3487 O 0 0 0 0 0 0 -3.0852 -5.1767 0.2042 C 0 0 0 0 0 0 -4.3871 -4.7266 0.5753 C 0 0 0 0 0 0 -5.2374 -5.7675 0.3351 C 0 0 0 0 0 0 -4.5562 -6.8373 -0.1513 O 0 0 0 0 0 0 -3.2439 -6.4731 -0.2202 C 0 0 0 0 0 0 -2.3133 -7.5269 -0.7254 C 0 0 0 0 0 0 2.0733 -2.2976 -0.4666 H 0 0 0 0 0 0 3.3221 -1.4621 0.4543 H 0 0 0 0 0 0 1.9265 -2.1510 1.2811 H 0 0 0 0 0 0 -2.1417 1.7786 -0.2829 H 0 0 0 0 0 0 -1.8271 4.2296 -0.4592 H 0 0 0 0 0 0 0.4517 5.2150 -0.3445 H 0 0 0 0 0 0 2.4305 3.7316 -0.0507 H 0 0 0 0 0 0 -1.9650 -0.6939 -0.0623 H 0 0 0 0 0 0 -2.7275 -2.7103 0.0477 H 0 0 0 0 0 0 -4.6686 -3.7650 0.9773 H 0 0 0 0 0 0 -6.3013 -5.9156 0.4545 H 0 0 0 0 0 0 -1.6262 -7.8402 0.0608 H 0 0 0 0 0 0 -2.8589 -8.4060 -1.0682 H 0 0 0 0 0 0 -1.7192 -7.1510 -1.5583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00580369 > 14.1118 > 0.000100499 > 1 > ZINC00580369-1068 $$$$ ZINC00580874 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.9613 6.5969 -2.4399 C 0 0 0 0 0 0 3.1625 7.2069 -1.0470 C 0 0 0 0 0 0 1.9756 8.0536 -0.6070 C 0 0 0 0 0 0 2.0281 9.4473 -0.8146 C 0 0 0 0 0 0 0.9589 10.2678 -0.4151 C 0 0 0 0 0 0 -0.1774 9.6979 0.1848 C 0 0 0 0 0 0 -0.2544 8.3054 0.3928 C 0 0 0 0 0 0 0.8369 7.4784 0.0142 C 0 0 0 0 0 0 0.7834 6.0712 0.1673 N 0 0 0 0 0 0 0.8159 5.3977 1.3264 C 0 0 0 0 0 0 0.7016 5.9144 2.4356 O 0 0 0 0 0 0 0.9048 3.9058 1.1854 C 0 0 0 0 0 0 1.6847 3.3124 0.1657 C 0 0 0 0 0 0 1.7689 1.9109 0.0639 C 0 0 0 0 0 0 1.0831 1.0944 0.9839 C 0 0 0 0 0 0 0.3111 1.6675 2.0211 C 0 0 0 0 0 0 0.2351 3.0767 2.1127 C 0 0 0 0 0 0 -0.4021 0.8091 2.9901 N 0 3 0 0 0 0 -0.2768 -0.4073 2.8865 O 0 0 0 0 0 0 -1.0910 1.3504 3.8487 O 0 5 0 0 0 0 -1.5216 7.7345 1.0085 C 0 0 0 0 0 0 3.8282 6.0048 -2.7340 H 0 0 0 0 0 0 2.0869 5.9477 -2.4721 H 0 0 0 0 0 0 2.8229 7.3768 -3.1896 H 0 0 0 0 0 0 4.0598 7.8272 -1.0497 H 0 0 0 0 0 0 3.3556 6.4257 -0.3112 H 0 0 0 0 0 0 2.8933 9.8963 -1.2803 H 0 0 0 0 0 0 1.0080 11.3355 -0.5729 H 0 0 0 0 0 0 -0.9962 10.3379 0.4800 H 0 0 0 0 0 0 0.9133 5.5240 -0.6660 H 0 0 0 0 0 0 2.2365 3.9222 -0.5356 H 0 0 0 0 0 0 2.3659 1.4588 -0.7155 H 0 0 0 0 0 0 1.1566 0.0196 0.8972 H 0 0 0 0 0 0 -0.3442 3.5316 2.9052 H 0 0 0 0 0 0 -1.3701 7.5418 2.0708 H 0 0 0 0 0 0 -2.3556 8.4293 0.9094 H 0 0 0 0 0 0 -1.8116 6.8024 0.5243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00580874 > 14.0553 > 9.22749e-05 > 1 > ZINC00580874-1069 $$$$ ZINC00580984 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9148 1.5742 0.5023 C 0 0 0 0 0 0 -1.1012 2.9706 0.4869 C 0 0 0 0 0 0 -0.1469 3.8128 -0.1306 C 0 0 0 0 0 0 0.9930 3.2348 -0.7304 C 0 0 0 0 0 0 1.1793 1.8395 -0.7150 C 0 0 0 0 0 0 0.2251 1.0068 -0.0984 C 0 0 0 0 0 0 2.2883 1.3048 -1.3009 O 0 0 0 0 0 0 -0.3118 5.2740 -0.1639 C 0 0 0 0 0 0 -1.3269 5.8592 0.3640 N 0 0 0 0 0 0 -1.3832 7.2098 0.2784 N 0 0 0 0 0 0 -2.3809 7.9517 0.7827 C 0 0 0 0 0 0 -3.3476 7.4742 1.3756 O 0 0 0 0 0 0 -2.2727 9.4715 0.5887 C 0 0 0 0 0 0 -2.2090 10.1973 1.9499 C 0 0 0 0 0 0 -2.1243 11.7233 1.7726 C 0 0 0 0 0 0 -3.2976 12.2501 0.9311 C 0 0 0 0 0 0 -3.3777 11.5318 -0.4254 C 0 0 0 0 0 0 -3.4590 10.0064 -0.2421 C 0 0 0 0 0 0 -1.6494 0.9397 0.9765 H 0 0 0 0 0 0 -1.9822 3.3916 0.9526 H 0 0 0 0 0 0 1.7352 3.8581 -1.2079 H 0 0 0 0 0 0 0.3549 -0.0653 -0.0790 H 0 0 0 0 0 0 2.3337 0.3626 -1.2447 H 0 0 0 0 0 0 0.4647 5.8605 -0.6578 H 0 0 0 0 0 0 -0.6174 7.6594 -0.1974 H 0 0 0 0 0 0 -1.3521 9.6871 0.0449 H 0 0 0 0 0 0 -3.0922 9.9500 2.5424 H 0 0 0 0 0 0 -1.3512 9.8443 2.5239 H 0 0 0 0 0 0 -1.1807 11.9867 1.2930 H 0 0 0 0 0 0 -2.1200 12.2103 2.7486 H 0 0 0 0 0 0 -3.1952 13.3253 0.7791 H 0 0 0 0 0 0 -4.2315 12.1044 1.4763 H 0 0 0 0 0 0 -2.5038 11.7846 -1.0272 H 0 0 0 0 0 0 -4.2470 11.8853 -0.9813 H 0 0 0 0 0 0 -3.4847 9.5184 -1.2174 H 0 0 0 0 0 0 -4.3998 9.7502 0.2493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00580984 > 17.5571 > 0.000109442 > 1 > ZINC00580984-1070 $$$$ ZINC00581215 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.0582 7.6692 -0.0658 C 0 0 0 0 0 0 -5.9348 6.1596 -0.0888 C 0 0 0 0 0 0 -7.0888 5.3539 -0.0552 C 0 0 0 0 0 0 -6.9706 3.9515 -0.0674 C 0 0 0 0 0 0 -5.7009 3.3325 -0.1110 C 0 0 0 0 0 0 -4.5409 4.1478 -0.1694 C 0 0 0 0 0 0 -4.6652 5.5519 -0.1421 C 0 0 0 0 0 0 -3.2792 3.6122 -0.2432 O 0 0 0 0 0 0 -2.8464 3.1111 -1.4514 C 0 0 0 0 0 0 -3.1563 3.7454 -2.6767 C 0 0 0 0 0 0 -2.7001 3.2051 -3.8933 C 0 0 0 0 0 0 -1.9222 2.0331 -3.8922 C 0 0 0 0 0 0 -1.5995 1.4010 -2.6765 C 0 0 0 0 0 0 -2.0639 1.9342 -1.4498 C 0 0 0 0 0 0 -1.7676 1.3707 -0.1796 N 0 0 0 0 0 0 -1.3250 0.1429 0.1301 C 0 0 0 0 0 0 -1.0750 -0.7547 -0.6701 O 0 0 0 0 0 0 -5.6043 1.8076 -0.1066 C 0 0 0 0 0 0 -6.3842 1.1753 1.0583 C 0 0 0 0 0 0 -6.0332 1.2217 -1.4593 C 0 0 0 0 0 0 -6.0707 8.0296 0.9631 H 0 0 0 0 0 0 -5.2208 8.1375 -0.5840 H 0 0 0 0 0 0 -6.9780 7.9919 -0.5544 H 0 0 0 0 0 0 -8.0696 5.8061 -0.0167 H 0 0 0 0 0 0 -7.8674 3.3509 -0.0431 H 0 0 0 0 0 0 -3.7733 6.1606 -0.1725 H 0 0 0 0 0 0 -3.7504 4.6471 -2.6904 H 0 0 0 0 0 0 -2.9450 3.6916 -4.8264 H 0 0 0 0 0 0 -1.5661 1.6181 -4.8241 H 0 0 0 0 0 0 -0.9879 0.5121 -2.7099 H 0 0 0 0 0 0 -1.9890 1.9701 0.6010 H 0 0 0 0 0 0 -1.2239 0.0398 1.2215 H 0 0 0 0 0 0 -4.5641 1.5289 0.0496 H 0 0 0 0 0 0 -6.2292 0.0966 1.0898 H 0 0 0 0 0 0 -6.0530 1.5818 2.0144 H 0 0 0 0 0 0 -7.4573 1.3465 0.9770 H 0 0 0 0 0 0 -5.4226 1.6235 -2.2687 H 0 0 0 0 0 0 -5.9195 0.1375 -1.4730 H 0 0 0 0 0 0 -7.0748 1.4515 -1.6843 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 14 15 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 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00581215 > 2.06446 > 0.000119466 > 1 > ZINC00581215-1071 $$$$ ZINC00583021 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.9749 0.6391 -0.1294 C 0 0 0 0 0 0 5.8148 1.6118 -0.0687 C 0 0 0 0 0 0 6.0567 2.9974 -0.0171 C 0 0 0 0 0 0 4.9769 3.8962 0.0420 C 0 0 0 0 0 0 3.6502 3.4246 0.0516 C 0 0 0 0 0 0 3.3915 2.0249 0.0021 C 0 0 0 0 0 0 4.4883 1.1344 -0.0571 C 0 0 0 0 0 0 2.0386 1.4275 0.0087 C 0 0 0 0 0 0 0.9611 2.1266 0.0599 N 0 0 0 0 0 0 -0.2190 1.4615 0.0600 N 0 0 0 0 0 0 -1.4200 2.0534 0.1098 C 0 0 0 0 0 0 -1.5791 3.2729 0.1611 O 0 0 0 0 0 0 -2.5717 1.1308 0.0992 C 0 0 0 0 0 0 -3.9149 1.3839 0.1389 C 0 0 0 0 0 0 -4.5686 0.1206 0.1039 C 0 0 0 0 0 0 -3.5786 -0.8196 0.0452 C 0 0 0 0 0 0 -2.3560 -0.2185 0.0416 O 0 0 0 0 0 0 -3.5761 -2.3081 -0.0131 C 0 0 0 0 0 0 2.6536 4.3578 0.1103 O 0 0 0 0 0 0 7.2549 0.3236 0.8760 H 0 0 0 0 0 0 6.7118 -0.2470 -0.7078 H 0 0 0 0 0 0 7.8455 1.0985 -0.5989 H 0 0 0 0 0 0 7.0673 3.3799 -0.0219 H 0 0 0 0 0 0 5.1653 4.9594 0.0809 H 0 0 0 0 0 0 4.3158 0.0684 -0.0937 H 0 0 0 0 0 0 1.9733 0.3389 -0.0325 H 0 0 0 0 0 0 -0.1882 0.4535 0.0199 H 0 0 0 0 0 0 -4.3604 2.3674 0.1872 H 0 0 0 0 0 0 -5.6315 -0.0735 0.1198 H 0 0 0 0 0 0 -3.0468 -2.7274 0.8425 H 0 0 0 0 0 0 -4.5932 -2.7002 -0.0059 H 0 0 0 0 0 0 -3.0859 -2.6584 -0.9214 H 0 0 0 0 0 0 1.7912 3.9528 0.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00583021 > 18.8088 > 9.80001e-05 > 1 > ZINC00583021-1072 $$$$ ZINC00583042 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.2499 -1.4271 -0.0815 C 0 0 0 0 0 0 1.3794 -0.2199 -0.0179 C 0 0 0 0 0 0 0.0266 -0.0337 0.0352 C 0 0 0 0 0 0 -0.1790 1.3735 0.0805 C 0 0 0 0 0 0 1.0600 1.9515 0.0520 C 0 0 0 0 0 0 2.0222 0.9811 -0.0084 O 0 0 0 0 0 0 1.4578 3.3726 0.0763 C 0 0 0 0 0 0 0.6148 4.2684 0.1304 O 0 0 0 0 0 0 2.7792 3.5867 0.0351 N 0 0 0 0 0 0 3.3649 4.8100 0.0473 N 0 0 0 0 0 0 4.6502 4.9342 0.0050 C 0 0 0 0 0 0 5.5934 3.7455 -0.0607 C 0 0 0 0 0 0 5.2224 6.3078 0.0217 C 0 0 0 0 0 0 6.6233 6.5171 -0.0224 C 0 0 0 0 0 0 7.1619 7.8186 -0.0064 C 0 0 0 0 0 0 6.3110 8.9353 0.0540 C 0 0 0 0 0 0 4.9174 8.7497 0.0985 C 0 0 0 0 0 0 4.3805 7.4477 0.0824 C 0 0 0 0 0 0 6.8455 10.1885 0.0688 O 0 0 0 0 0 0 2.8573 -1.4181 -0.9865 H 0 0 0 0 0 0 2.9200 -1.4657 0.7773 H 0 0 0 0 0 0 1.6525 -2.3388 -0.0849 H 0 0 0 0 0 0 -0.7238 -0.8112 0.0408 H 0 0 0 0 0 0 -1.1143 1.9127 0.1283 H 0 0 0 0 0 0 3.3903 2.7864 -0.0082 H 0 0 0 0 0 0 6.2023 3.7950 -0.9636 H 0 0 0 0 0 0 6.2649 3.7475 0.7982 H 0 0 0 0 0 0 5.1030 2.7743 -0.0695 H 0 0 0 0 0 0 7.3131 5.6891 -0.0693 H 0 0 0 0 0 0 8.2323 7.9610 -0.0406 H 0 0 0 0 0 0 4.2468 9.5949 0.1452 H 0 0 0 0 0 0 3.3056 7.3365 0.1176 H 0 0 0 0 0 0 6.2000 10.8770 0.1104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00583042 > 8.15061 > 0.00012746 > 1 > ZINC00583042-1073 $$$$ ZINC00583790 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.5371 7.2150 0.1216 C 0 0 0 0 0 0 5.1553 8.5664 0.2222 C 0 0 0 0 0 0 3.7922 8.9029 0.3287 C 0 0 0 0 0 0 2.8097 7.8935 0.3350 C 0 0 0 0 0 0 3.1884 6.5334 0.2341 C 0 0 0 0 0 0 4.5578 6.2023 0.1274 C 0 0 0 0 0 0 2.2405 5.5776 0.2412 N 0 0 0 0 0 0 2.3780 4.1333 0.1523 C 0 0 0 0 0 0 1.0233 3.4232 0.2006 C 0 0 0 0 0 0 -0.0082 4.0894 0.3056 O 0 0 0 0 0 0 1.0474 2.0862 0.1228 N 0 0 0 0 0 0 -0.0583 1.3031 0.1570 N 0 0 0 0 0 0 0.0494 0.0220 0.0712 C 0 0 0 0 0 0 1.3524 -0.7448 -0.0741 C 0 0 0 0 0 0 1.4391 -1.8659 0.9810 C 0 0 0 0 0 0 0.1901 -2.7664 0.9766 C 0 0 0 0 0 0 -1.0867 -1.9273 1.1666 C 0 0 0 0 0 0 -1.2066 -0.8093 0.1124 C 0 0 0 0 0 0 1.1445 8.3425 0.4672 Cl 0 0 0 0 0 0 6.5821 6.9533 0.0397 H 0 0 0 0 0 0 5.9055 9.3442 0.2178 H 0 0 0 0 0 0 3.4942 9.9379 0.4061 H 0 0 0 0 0 0 4.8706 5.1725 0.0494 H 0 0 0 0 0 0 1.2667 5.8683 0.3211 H 0 0 0 0 0 0 2.9943 3.7765 0.9784 H 0 0 0 0 0 0 2.8807 3.8740 -0.7803 H 0 0 0 0 0 0 1.9270 1.6047 0.0383 H 0 0 0 0 0 0 1.3862 -1.1882 -1.0698 H 0 0 0 0 0 0 2.2355 -0.1134 0.0037 H 0 0 0 0 0 0 1.5602 -1.4230 1.9711 H 0 0 0 0 0 0 2.3305 -2.4696 0.8069 H 0 0 0 0 0 0 0.2656 -3.5149 1.7666 H 0 0 0 0 0 0 0.1334 -3.3156 0.0355 H 0 0 0 0 0 0 -1.0852 -1.4844 2.1641 H 0 0 0 0 0 0 -1.9656 -2.5713 1.1223 H 0 0 0 0 0 0 -2.0779 -0.1867 0.3235 H 0 0 0 0 0 0 -1.3749 -1.2500 -0.8705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00583790 > 12.7587 > 5.96775e-05 > 1 > ZINC00583790-1074 $$$$ ZINC00586211 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.6809 -5.7164 0.0200 C 0 0 0 0 0 0 -5.3423 -7.0825 0.0522 C 0 0 0 0 0 0 -3.9882 -7.4681 0.0720 C 0 0 0 0 0 0 -2.9717 -6.4930 0.0598 C 0 0 0 0 0 0 -3.3070 -5.1182 0.0275 C 0 0 0 0 0 0 -4.6676 -4.7379 0.0077 C 0 0 0 0 0 0 -2.3268 -4.1955 0.0161 N 0 0 0 0 0 0 -2.4177 -2.7452 -0.0160 C 0 0 0 0 0 0 -1.0381 -2.0830 -0.0187 C 0 0 0 0 0 0 -0.0267 -2.7868 0.0044 O 0 0 0 0 0 0 -1.0189 -0.7438 -0.0464 N 0 0 0 0 0 0 0.1140 0.0006 -0.0549 N 0 0 0 0 0 0 0.0100 1.2818 -0.0764 C 0 0 0 0 0 0 -1.2680 2.0719 -0.0873 C 0 0 0 0 0 0 -0.8111 3.5266 0.0800 C 0 0 0 0 0 0 0.6367 3.5587 -0.4290 C 0 0 0 0 0 0 1.2074 2.1743 -0.1007 C 0 0 0 0 0 0 -1.3188 -7.0019 0.0849 Cl 0 0 0 0 0 0 -6.7190 -5.4171 0.0047 H 0 0 0 0 0 0 -6.1187 -7.8342 0.0617 H 0 0 0 0 0 0 -3.7233 -8.5146 0.0967 H 0 0 0 0 0 0 -4.9476 -3.6960 -0.0170 H 0 0 0 0 0 0 -1.3611 -4.5215 0.0311 H 0 0 0 0 0 0 -2.9755 -2.3978 0.8545 H 0 0 0 0 0 0 -2.9605 -2.4360 -0.9101 H 0 0 0 0 0 0 -1.8842 -0.2297 -0.0649 H 0 0 0 0 0 0 -1.7724 1.9429 -1.0457 H 0 0 0 0 0 0 -1.9501 1.7709 0.7087 H 0 0 0 0 0 0 -0.8270 3.7937 1.1381 H 0 0 0 0 0 0 -1.4559 4.2325 -0.4449 H 0 0 0 0 0 0 1.2206 4.3673 0.0123 H 0 0 0 0 0 0 0.6392 3.7056 -1.5104 H 0 0 0 0 0 0 1.6772 2.1793 0.8835 H 0 0 0 0 0 0 1.9504 1.8444 -0.8280 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC00586211 > 19.4591 > 7.95761e-05 > 1 > ZINC00586211-1075 $$$$ ZINC00586216 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.6362 2.2654 0.0359 C 0 0 0 0 0 0 2.3746 1.4072 0.0099 C 0 0 0 0 0 0 1.1030 2.0357 0.0029 C 0 0 0 0 0 0 -0.0695 1.2491 -0.0211 C 0 0 0 0 0 0 0.0144 -0.1543 -0.0381 C 0 0 0 0 0 0 1.2730 -0.7802 -0.0312 C 0 0 0 0 0 0 2.4511 -0.0099 -0.0074 C 0 0 0 0 0 0 3.9646 -0.8464 -0.0002 Cl 0 0 0 0 0 0 1.0208 3.3798 0.0192 N 0 0 0 0 0 0 -0.1498 4.2401 0.0163 C 0 0 0 0 0 0 0.2415 5.7190 0.0400 C 0 0 0 0 0 0 1.4352 6.0288 0.0581 O 0 0 0 0 0 0 -0.7636 6.6043 0.0394 N 0 0 0 0 0 0 -0.5921 7.9484 0.0587 N 0 0 0 0 0 0 -1.6121 8.7357 0.0567 C 0 0 0 0 0 0 -3.0543 8.2817 0.0338 C 0 0 0 0 0 0 -1.3519 10.2128 0.0788 C 0 0 0 0 0 0 3.6633 2.9153 -0.8391 H 0 0 0 0 0 0 3.6424 2.8926 0.9277 H 0 0 0 0 0 0 4.5583 1.6881 0.0394 H 0 0 0 0 0 0 -1.0449 1.7114 -0.0267 H 0 0 0 0 0 0 -0.8862 -0.7500 -0.0564 H 0 0 0 0 0 0 1.3394 -1.8583 -0.0443 H 0 0 0 0 0 0 1.8745 3.9323 0.0364 H 0 0 0 0 0 0 -0.7445 4.0430 -0.8765 H 0 0 0 0 0 0 -0.7655 4.0203 0.8895 H 0 0 0 0 0 0 -1.7168 6.2816 0.0240 H 0 0 0 0 0 0 -3.5801 8.6584 0.9113 H 0 0 0 0 0 0 -3.5593 8.6810 -0.8460 H 0 0 0 0 0 0 -3.1873 7.2018 0.0184 H 0 0 0 0 0 0 -1.7762 10.6928 -0.8029 H 0 0 0 0 0 0 -1.7972 10.6702 0.9621 H 0 0 0 0 0 0 -0.2832 10.4332 0.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00586216 > -9.76675 > 7.81946e-05 > 1 > ZINC00586216-1076 $$$$ ZINC00588445 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8318 3.3644 0.3427 C 0 0 0 0 0 0 -1.4079 2.9366 0.0532 C 0 0 0 0 0 0 -1.1558 1.7619 -0.6784 C 0 0 0 0 0 0 0.1691 1.3746 -0.9508 C 0 0 0 0 0 0 1.2629 2.1484 -0.4945 C 0 0 0 0 0 0 1.0039 3.3424 0.2357 C 0 0 0 0 0 0 -0.3296 3.7225 0.5027 C 0 0 0 0 0 0 2.1222 4.2348 0.7557 C 0 0 0 0 0 0 2.6613 1.6926 -0.8185 C 0 0 0 0 0 0 3.5189 2.4783 -1.2171 O 0 0 0 0 0 0 2.8734 0.3895 -0.5729 N 0 0 0 0 0 0 4.0558 -0.3807 -0.7493 C 0 0 0 0 0 0 5.0556 -0.0362 -1.6913 C 0 0 0 0 0 0 6.2092 -0.8360 -1.8563 C 0 0 0 0 0 0 6.3495 -1.9995 -1.0675 C 0 0 0 0 0 0 5.3554 -2.3596 -0.1395 C 0 0 0 0 0 0 4.2066 -1.5591 0.0215 C 0 0 0 0 0 0 3.1524 -1.9744 1.0345 C 0 0 0 0 0 0 7.2471 -0.4673 -2.8403 N 0 3 0 0 0 0 8.2542 -1.1658 -2.9060 O 0 0 0 0 0 0 7.0549 0.5130 -3.5519 O 0 5 0 0 0 0 -3.1773 4.0600 -0.4224 H 0 0 0 0 0 0 -3.5043 2.5064 0.3564 H 0 0 0 0 0 0 -2.8984 3.8590 1.3122 H 0 0 0 0 0 0 -1.9760 1.1596 -1.0422 H 0 0 0 0 0 0 0.3388 0.4809 -1.5342 H 0 0 0 0 0 0 -0.5296 4.6293 1.0556 H 0 0 0 0 0 0 2.6233 4.7353 -0.0737 H 0 0 0 0 0 0 1.7421 5.0043 1.4278 H 0 0 0 0 0 0 2.8630 3.6538 1.3055 H 0 0 0 0 0 0 2.0974 -0.0750 -0.1313 H 0 0 0 0 0 0 4.9502 0.8446 -2.3078 H 0 0 0 0 0 0 7.2240 -2.6250 -1.1779 H 0 0 0 0 0 0 5.4841 -3.2570 0.4489 H 0 0 0 0 0 0 2.2079 -2.1942 0.5362 H 0 0 0 0 0 0 3.4560 -2.8672 1.5821 H 0 0 0 0 0 0 2.9878 -1.1798 1.7633 H 0 0 0 0 0 0 1 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 19 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 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00588445 > 15.813 > 0.000105486 > 1 > ZINC00588445-1077 $$$$ ZINC00596101 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.8647 9.0540 0.5328 C 0 0 0 0 0 0 -1.6781 8.3867 -0.5260 C 0 0 0 0 0 0 -2.0004 7.0598 -0.7177 C 0 0 0 0 0 0 -2.7887 6.9255 -1.8609 N 0 0 0 0 0 0 -2.9251 8.1628 -2.3177 C 0 0 0 0 0 0 -2.2888 9.0664 -1.5687 N 0 0 0 0 0 0 -2.2705 10.0608 -1.7402 H 0 0 0 0 0 0 -1.6177 5.8638 0.0989 C 0 0 0 0 0 0 -0.5991 4.9464 -0.6156 C 0 0 1 0 0 0 -1.0919 4.5730 -1.5136 H 0 0 0 0 0 0 0.6796 5.6946 -1.0715 C 0 0 0 0 0 0 1.6479 4.7665 -1.8162 C 0 0 0 0 0 0 1.8164 3.4725 -1.0936 C 0 0 0 0 0 0 0.9448 2.9649 -0.1539 C 0 0 0 0 0 0 1.4176 1.6936 0.3700 C 0 0 0 0 0 0 0.8798 0.8063 1.3363 C 0 0 0 0 0 0 1.5175 -0.3962 1.6962 C 0 0 0 0 0 0 2.7338 -0.7535 1.0908 C 0 0 0 0 0 0 3.3066 0.0957 0.1284 C 0 0 0 0 0 0 2.6608 1.2958 -0.2239 C 0 0 0 0 0 0 3.2134 2.4846 -1.3890 S 0 0 0 0 0 0 -0.2630 3.6950 0.2269 C 0 0 0 0 0 0 -1.0097 3.3665 1.1484 O 0 0 0 0 0 0 0.0966 8.5537 0.6527 H 0 0 0 0 0 0 -0.6702 10.0987 0.2899 H 0 0 0 0 0 0 -1.3813 9.0208 1.4924 H 0 0 0 0 0 0 -3.4922 8.4102 -3.2038 H 0 0 0 0 0 0 -2.5193 5.2971 0.3362 H 0 0 0 0 0 0 -1.2112 6.1827 1.0591 H 0 0 0 0 0 0 1.1781 6.1068 -0.1932 H 0 0 0 0 0 0 0.4343 6.5411 -1.7131 H 0 0 0 0 0 0 2.6124 5.2590 -1.9466 H 0 0 0 0 0 0 1.2654 4.5667 -2.8181 H 0 0 0 0 0 0 -0.0549 1.0667 1.8113 H 0 0 0 0 0 0 1.0708 -1.0436 2.4379 H 0 0 0 0 0 0 3.2255 -1.6768 1.3654 H 0 0 0 0 0 0 4.2418 -0.1660 -0.3437 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 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 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 M END > ZINC00596101 > 9_R_22_8_11_10 > -0.570848 > 0.000178005 > 1 > 9_R_22_8_11_10 > 9_R_22_8_11_10 > ZINC00596101-1078 $$$$ ZINC00608581 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.3624 -2.0334 1.7383 C 0 0 0 0 0 0 4.7505 -1.4075 2.2883 S 0 0 0 0 0 0 4.1183 -0.3797 0.9857 C 0 0 0 0 0 0 2.8688 0.2917 1.0817 C 0 0 0 0 0 0 2.4452 1.0930 -0.0131 C 0 0 0 0 0 0 3.3206 1.1521 -1.1161 C 0 0 0 0 0 0 4.5148 0.4540 -1.1019 C 0 0 0 0 0 0 4.9400 -0.3086 -0.0875 N 0 0 0 0 0 0 5.2953 0.6389 -2.3717 C 0 0 0 0 0 0 4.3140 1.4058 -3.2916 C 0 0 0 0 0 0 3.1402 1.9017 -2.4116 C 0 0 0 0 0 0 1.1717 1.8385 -0.0391 C 0 0 0 0 0 0 -0.0639 1.1602 -0.1252 C 0 0 0 0 0 0 -1.2780 1.8741 -0.1558 C 0 0 0 0 0 0 -1.2657 3.2813 -0.1066 C 0 0 0 0 0 0 -0.0411 3.9682 -0.0260 C 0 0 0 0 0 0 1.1693 3.2490 0.0083 C 0 0 0 0 0 0 -2.4310 3.9867 -0.1372 O 0 0 0 0 0 0 2.0414 0.1732 2.2780 C 0 0 0 0 0 0 1.3791 0.0818 3.2233 N 0 0 0 0 0 0 6.8013 -2.6723 2.5038 H 0 0 0 0 0 0 6.2508 -2.6134 0.8221 H 0 0 0 0 0 0 7.0435 -1.2050 1.5431 H 0 0 0 0 0 0 5.5988 -0.3194 -2.7940 H 0 0 0 0 0 0 6.1885 1.2275 -2.1607 H 0 0 0 0 0 0 3.9168 0.7039 -4.0259 H 0 0 0 0 0 0 4.7958 2.2096 -3.8488 H 0 0 0 0 0 0 2.1693 1.6938 -2.8639 H 0 0 0 0 0 0 3.2134 2.9739 -2.2253 H 0 0 0 0 0 0 -0.0796 0.0806 -0.1632 H 0 0 0 0 0 0 -2.2095 1.3308 -0.2166 H 0 0 0 0 0 0 -0.0307 5.0479 0.0135 H 0 0 0 0 0 0 2.1056 3.7838 0.0740 H 0 0 0 0 0 0 -3.2054 3.4458 -0.1302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 M END > ZINC00608581 > -15.3789 > 7.58831e-05 > 1 > ZINC00608581-1079 $$$$ ZINC00610972 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9722 1.8041 -7.0213 C 0 0 0 0 0 0 -1.0181 0.5298 -6.1624 C 0 0 1 0 0 0 -2.0438 0.1583 -6.1348 H 0 0 0 0 0 0 -0.1615 -0.5606 -6.7762 C 0 0 0 0 0 0 1.2451 -0.4788 -6.7455 C 0 0 0 0 0 0 1.9902 -1.5205 -7.3254 C 0 0 0 0 0 0 1.4253 -2.5985 -7.8995 N 0 0 0 0 0 0 0.0810 -2.6731 -7.9268 C 0 0 0 0 0 0 -0.7529 -1.6824 -7.3813 C 0 0 0 0 0 0 -0.5539 0.7974 -4.8019 N 0 0 0 0 0 0 -1.3163 1.2245 -3.7652 C 0 0 0 0 0 0 -2.9406 1.6106 -3.8473 S 0 0 0 0 0 0 -0.5400 1.2837 -2.6527 N 0 0 0 0 0 0 -0.9814 1.6907 -1.3168 C 0 0 0 0 0 0 -0.1667 0.9289 -0.2540 C 0 0 0 0 0 0 -0.5546 1.3653 1.1678 C 0 0 0 0 0 0 -0.3972 2.8834 1.3476 C 0 0 0 0 0 0 -1.2046 3.6509 0.2891 C 0 0 0 0 0 0 -0.8203 3.2142 -1.1335 C 0 0 0 0 0 0 0.0382 2.2065 -7.0930 H 0 0 0 0 0 0 -1.3193 1.5982 -8.0342 H 0 0 0 0 0 0 -1.6137 2.5839 -6.6101 H 0 0 0 0 0 0 1.7543 0.3696 -6.3143 H 0 0 0 0 0 0 3.0697 -1.4861 -7.3277 H 0 0 0 0 0 0 -0.3425 -3.5487 -8.3963 H 0 0 0 0 0 0 -1.8266 -1.7928 -7.4285 H 0 0 0 0 0 0 0.4038 0.5403 -4.6304 H 0 0 0 0 0 0 0.4296 1.0261 -2.7305 H 0 0 0 0 0 0 -2.0302 1.4265 -1.1716 H 0 0 0 0 0 0 -0.3272 -0.1451 -0.3599 H 0 0 0 0 0 0 0.9003 1.1009 -0.4023 H 0 0 0 0 0 0 -1.5883 1.0789 1.3680 H 0 0 0 0 0 0 0.0578 0.8380 1.9002 H 0 0 0 0 0 0 0.6567 3.1558 1.2749 H 0 0 0 0 0 0 -0.7221 3.1757 2.3471 H 0 0 0 0 0 0 -1.0468 4.7238 0.4042 H 0 0 0 0 0 0 -2.2707 3.4790 0.4454 H 0 0 0 0 0 0 0.2096 3.5098 -1.3373 H 0 0 0 0 0 0 -1.4420 3.7466 -1.8549 H 0 0 0 0 0 0 1 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 10 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 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00610972 > 2_S_10_4_1_3 > -51.2369 > 0.000102113 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC00610972-1080 $$$$ ZINC00611491 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5247 1.7180 -2.8668 C 0 0 0 0 0 0 -1.9383 0.5215 -2.3683 C 0 0 0 0 0 0 -1.7011 0.7300 -1.0382 C 0 0 0 0 0 0 -2.1058 1.9858 -0.6803 O 0 0 0 0 0 0 -2.6032 2.5717 -1.8037 C 0 0 0 0 0 0 -1.1098 -0.1236 0.0380 C 0 0 0 0 0 0 -1.0764 0.5755 1.3178 N 0 0 0 0 0 0 -0.6001 0.0590 2.4758 C 0 0 0 0 0 0 0.0341 -1.4804 2.6363 S 0 0 0 0 0 0 -0.7585 0.9851 3.4576 N 0 0 0 0 0 0 -0.3576 0.9204 4.8189 C 0 0 0 0 0 0 0.9719 0.5929 5.1976 C 0 0 0 0 0 0 1.3559 0.5920 6.5563 C 0 0 0 0 0 0 0.3948 0.9408 7.5198 C 0 0 0 0 0 0 -0.9002 1.2831 7.1537 C 0 0 0 0 0 0 -1.3009 1.2889 5.8065 C 0 0 0 0 0 0 -1.7435 1.6183 8.3532 C 0 0 0 0 0 0 -0.7293 1.6397 9.5224 C 0 0 0 0 0 0 0.5845 1.0016 9.0103 C 0 0 0 0 0 0 -2.8481 1.9279 -3.8763 H 0 0 0 0 0 0 -1.7161 -0.3834 -2.9155 H 0 0 0 0 0 0 -2.9670 3.5817 -1.6784 H 0 0 0 0 0 0 -1.6929 -1.0403 0.1385 H 0 0 0 0 0 0 -0.0973 -0.4168 -0.2434 H 0 0 0 0 0 0 -1.4308 1.5187 1.2901 H 0 0 0 0 0 0 -1.3150 1.7911 3.2283 H 0 0 0 0 0 0 1.7047 0.3365 4.4463 H 0 0 0 0 0 0 2.3635 0.3300 6.8436 H 0 0 0 0 0 0 -2.3128 1.5577 5.5416 H 0 0 0 0 0 0 -2.2523 2.5749 8.2302 H 0 0 0 0 0 0 -2.4931 0.8388 8.4940 H 0 0 0 0 0 0 -0.5250 2.6804 9.7770 H 0 0 0 0 0 0 -1.1106 1.1606 10.4246 H 0 0 0 0 0 0 0.7112 -0.0102 9.3971 H 0 0 0 0 0 0 1.4625 1.5906 9.2775 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00611491 > 4.86579 > 0.000128975 > 1 > ZINC00611491-1081 $$$$ ZINC00611730 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -1.1602 9.0067 2.0501 C 0 0 0 0 0 0 -0.6674 7.8789 1.5179 C 0 0 0 0 0 0 -0.0290 7.7976 0.1434 C 0 0 0 0 0 0 1.3208 7.2037 0.2004 N 0 0 0 0 0 0 2.3809 8.2212 0.2915 C 0 0 0 0 0 0 2.8177 8.7014 -1.0796 C 0 0 0 0 0 0 2.7558 9.9775 -1.4879 C 0 0 0 0 0 0 1.5752 5.8524 0.1293 C 0 0 0 0 0 0 3.0985 5.1631 -0.0015 S 0 0 0 0 0 0 0.4143 5.1435 0.1856 N 0 0 0 0 0 0 0.2052 3.7387 0.1713 C 0 0 0 0 0 0 0.8129 2.8830 1.1172 C 0 0 0 0 0 0 0.5414 1.5027 1.0981 C 0 0 0 0 0 0 -0.3523 0.9731 0.1473 C 0 0 0 0 0 0 -0.9897 1.8195 -0.7896 C 0 0 0 0 0 0 -0.7086 3.2056 -0.7608 C 0 0 0 0 0 0 -1.9369 1.2685 -1.7791 N 0 3 0 0 0 0 -2.1374 0.0583 -1.7783 O 0 0 0 0 0 0 -2.4847 2.0489 -2.5514 O 0 5 0 0 0 0 -1.6068 9.0098 3.0342 H 0 0 0 0 0 0 -1.1250 9.9447 1.5146 H 0 0 0 0 0 0 -0.7256 6.9634 2.0903 H 0 0 0 0 0 0 0.0357 8.8034 -0.2757 H 0 0 0 0 0 0 -0.6828 7.2558 -0.5412 H 0 0 0 0 0 0 2.0193 9.0701 0.8735 H 0 0 0 0 0 0 3.2501 7.8530 0.8378 H 0 0 0 0 0 0 3.2091 7.9482 -1.7501 H 0 0 0 0 0 0 3.0872 10.2607 -2.4764 H 0 0 0 0 0 0 2.3755 10.7567 -0.8435 H 0 0 0 0 0 0 -0.4140 5.7155 0.1428 H 0 0 0 0 0 0 1.4958 3.2777 1.8569 H 0 0 0 0 0 0 1.0200 0.8499 1.8142 H 0 0 0 0 0 0 -0.5523 -0.0893 0.1410 H 0 0 0 0 0 0 -1.1917 3.8595 -1.4726 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00611730 > 27.0644 > 9.36353e-05 > 1 > ZINC00611730-1082 $$$$ ZINC00613470 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.5998 1.0348 4.0594 C 0 0 0 0 0 0 -6.0434 2.3206 3.4347 C 0 0 0 0 0 0 -4.7447 2.0999 2.9030 O 0 0 0 0 0 0 -3.6479 2.2799 3.6758 C 0 0 0 0 0 0 -3.7034 2.6334 4.8550 O 0 0 0 0 0 0 -2.3673 2.0037 2.9579 C 0 0 0 0 0 0 -1.0543 2.1196 3.5143 C 0 0 0 0 0 0 -0.0596 1.7828 2.5628 C 0 0 0 0 0 0 1.2860 1.7930 2.7814 N 0 0 0 0 0 0 1.6275 2.1673 4.0383 C 0 0 0 0 0 0 2.9924 2.2182 4.3910 C 0 0 0 0 0 0 3.3999 2.6003 5.6822 C 0 0 0 0 0 0 2.4349 2.9395 6.6453 C 0 0 0 0 0 0 1.0693 2.8942 6.3105 C 0 0 0 0 0 0 0.6427 2.5135 5.0212 C 0 0 0 0 0 0 -0.6878 2.4868 4.7513 N 0 0 0 0 0 0 -0.7508 1.4541 1.4053 N 0 0 0 0 0 0 -2.1171 1.5920 1.6629 C 0 0 0 0 0 0 -3.0693 1.3266 0.6777 N 0 0 0 0 0 0 -0.1584 1.0398 0.1486 C 0 0 0 0 0 0 -7.6115 1.1927 4.4328 H 0 0 0 0 0 0 -6.6340 0.2259 3.3295 H 0 0 0 0 0 0 -5.9848 0.7066 4.8980 H 0 0 0 0 0 0 -6.0408 3.1348 4.1614 H 0 0 0 0 0 0 -6.6928 2.6381 2.6188 H 0 0 0 0 0 0 3.7375 1.9582 3.6539 H 0 0 0 0 0 0 4.4509 2.6323 5.9307 H 0 0 0 0 0 0 2.7379 3.2343 7.6397 H 0 0 0 0 0 0 0.3295 3.1556 7.0528 H 0 0 0 0 0 0 -2.8661 1.0264 -0.2644 H 0 0 0 0 0 0 -4.0582 1.4286 0.8715 H 0 0 0 0 0 0 -0.5130 0.0425 -0.1100 H 0 0 0 0 0 0 0.9287 1.0188 0.2272 H 0 0 0 0 0 0 -0.4422 1.7404 -0.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 2 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00613470 > 55.0741 > 7.87645e-05 > 1 > ZINC00613470-1083 $$$$ ZINC00613887 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.9013 3.7494 0.0215 C 0 0 0 0 0 0 1.0282 2.2402 0.0075 C 0 0 0 0 0 0 -0.1274 1.4326 0.0131 C 0 0 0 0 0 0 -0.0077 0.0293 0.0029 C 0 0 0 0 0 0 1.2639 -0.5754 -0.0115 C 0 0 0 0 0 0 2.4215 0.2322 -0.0150 C 0 0 0 0 0 0 2.3022 1.6360 -0.0049 C 0 0 0 0 0 0 1.3616 -2.3420 -0.0238 S 0 0 0 0 0 0 3.1080 -2.8254 -0.0353 C 0 0 0 0 0 0 3.2550 -4.3535 -0.0468 C 0 0 0 0 0 0 4.6631 -4.7588 -0.0506 N 0 0 0 0 0 0 5.3948 -4.9339 -1.1550 C 0 0 0 0 0 0 5.0302 -4.7847 -2.3202 O 0 0 0 0 0 0 6.8065 -5.3425 -0.7497 C 0 0 0 0 0 0 6.6315 -5.3207 0.6894 N 0 0 0 0 0 0 5.3926 -4.9788 1.0534 C 0 0 0 0 0 0 5.0117 -4.8790 2.2154 O 0 0 0 0 0 0 7.8503 -4.3021 -1.1965 C 0 0 0 0 0 0 7.1532 -6.7588 -1.2450 C 0 0 0 0 0 0 0.8750 4.1150 1.0482 H 0 0 0 0 0 0 1.7443 4.2166 -0.4886 H 0 0 0 0 0 0 -0.0127 4.0681 -0.4805 H 0 0 0 0 0 0 -1.1094 1.8827 0.0257 H 0 0 0 0 0 0 -0.8947 -0.5871 0.0067 H 0 0 0 0 0 0 3.4070 -0.2040 -0.0251 H 0 0 0 0 0 0 3.1939 2.2458 -0.0061 H 0 0 0 0 0 0 3.5850 -2.3937 -0.9163 H 0 0 0 0 0 0 3.5930 -2.4057 0.8470 H 0 0 0 0 0 0 2.7494 -4.7804 0.8214 H 0 0 0 0 0 0 2.7490 -4.7675 -0.9209 H 0 0 0 0 0 0 7.3577 -5.5331 1.3544 H 0 0 0 0 0 0 8.8320 -4.5146 -0.7727 H 0 0 0 0 0 0 7.9550 -4.2973 -2.2827 H 0 0 0 0 0 0 7.5704 -3.2915 -0.8950 H 0 0 0 0 0 0 6.3815 -7.4822 -0.9768 H 0 0 0 0 0 0 7.2500 -6.7785 -2.3317 H 0 0 0 0 0 0 8.0960 -7.1089 -0.8245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00613887 > 0.208668 > 0.000127165 > 1 > ZINC00613887-1084 $$$$ ZINC00614468 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.9117 1.9812 0.7002 C 0 0 0 0 0 0 -8.4407 1.5411 0.4887 C 0 0 0 0 0 0 -8.4411 0.4745 -0.6296 C 0 0 0 0 0 0 -7.9549 0.9398 1.8283 C 0 0 0 0 0 0 -7.5877 2.7838 0.0825 C 0 0 0 0 0 0 -8.1762 3.7983 -0.2979 O 0 0 0 0 0 0 -6.1174 2.7932 0.1597 C 0 0 0 0 0 0 -5.2649 3.8563 0.3756 C 0 0 0 0 0 0 -3.9160 3.5057 0.3456 N 0 0 0 0 0 0 -3.7255 2.2140 0.0822 C 0 0 0 0 0 0 -5.2158 1.3250 -0.1531 S 0 0 0 0 0 0 -2.4958 1.5749 -0.0177 N 0 0 0 0 0 0 -1.2146 1.9824 0.0475 C 0 0 0 0 0 0 -0.2394 1.2940 -0.7045 C 0 0 0 0 0 0 1.1124 1.6866 -0.6477 C 0 0 0 0 0 0 1.4997 2.7682 0.1661 C 0 0 0 0 0 0 0.5324 3.4549 0.9242 C 0 0 0 0 0 0 -0.8190 3.0623 0.8670 C 0 0 0 0 0 0 -5.6063 5.1873 0.6271 N 0 0 0 0 0 0 -10.3533 2.3688 -0.2196 H 0 0 0 0 0 0 -10.5391 1.1531 1.0304 H 0 0 0 0 0 0 -9.9902 2.7667 1.4537 H 0 0 0 0 0 0 -7.5086 -0.0833 -0.6843 H 0 0 0 0 0 0 -9.2291 -0.2622 -0.4706 H 0 0 0 0 0 0 -8.6151 0.9248 -1.6083 H 0 0 0 0 0 0 -7.8298 1.7124 2.5888 H 0 0 0 0 0 0 -8.6709 0.2164 2.2194 H 0 0 0 0 0 0 -7.0066 0.4134 1.7382 H 0 0 0 0 0 0 -2.5916 0.6304 -0.3542 H 0 0 0 0 0 0 -0.5164 0.4639 -1.3372 H 0 0 0 0 0 0 1.8523 1.1576 -1.2302 H 0 0 0 0 0 0 2.5362 3.0705 0.2098 H 0 0 0 0 0 0 0.8237 4.2840 1.5520 H 0 0 0 0 0 0 -1.5457 3.5969 1.4611 H 0 0 0 0 0 0 -4.8847 5.8908 0.5785 H 0 0 0 0 0 0 -6.5482 5.4922 0.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00614468 > -3.02965 > 6.51566e-05 > 1 > ZINC00614468-1085 $$$$ ZINC00618816 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3248 -2.6105 0.8476 C 0 0 0 0 0 0 1.1481 -1.8165 0.8829 O 0 0 0 0 0 0 1.1965 -0.5582 0.3249 C 0 0 0 0 0 0 2.3494 0.0061 -0.2732 C 0 0 0 0 0 0 2.3011 1.3005 -0.8242 C 0 0 0 0 0 0 1.1125 2.0529 -0.7820 C 0 0 0 0 0 0 -0.0423 1.5035 -0.1814 C 0 0 0 0 0 0 0.0097 0.1991 0.3600 C 0 0 0 0 0 0 -1.3320 2.3133 -0.1524 C 0 0 2 0 0 0 -1.9084 1.9628 -1.0111 H 0 0 0 0 0 0 -1.0845 3.7997 -0.4025 C 0 0 0 0 0 0 -2.0585 4.7749 -0.0841 C 0 0 0 0 0 0 -1.8142 6.1385 -0.3359 C 0 0 0 0 0 0 -0.5961 6.5391 -0.9144 C 0 0 0 0 0 0 0.3739 5.5740 -1.2432 C 0 0 0 0 0 0 0.1369 4.2081 -0.9912 C 0 0 0 0 0 0 1.1125 3.3067 -1.3416 O 0 0 0 0 0 0 -2.0993 2.0524 1.0650 N 0 0 0 0 0 0 -3.4607 1.8458 1.0979 C 0 0 0 0 0 0 -4.2287 1.8568 0.1388 O 0 0 0 0 0 0 -3.8207 1.6317 2.3639 O 0 0 0 0 0 0 -5.1860 1.3893 2.6570 C 0 0 0 0 0 0 2.1239 -3.5724 1.3192 H 0 0 0 0 0 0 2.6431 -2.8063 -0.1773 H 0 0 0 0 0 0 3.1407 -2.1385 1.3965 H 0 0 0 0 0 0 3.2821 -0.5334 -0.3268 H 0 0 0 0 0 0 3.1822 1.7228 -1.2842 H 0 0 0 0 0 0 -0.8714 -0.2400 0.8040 H 0 0 0 0 0 0 -3.0056 4.4866 0.3453 H 0 0 0 0 0 0 -2.5649 6.8759 -0.0902 H 0 0 0 0 0 0 -0.4072 7.5843 -1.1114 H 0 0 0 0 0 0 1.3069 5.8794 -1.6934 H 0 0 0 0 0 0 -1.6184 2.0191 1.9488 H 0 0 0 0 0 0 -5.3152 1.2338 3.7279 H 0 0 0 0 0 0 -5.8037 2.2370 2.3575 H 0 0 0 0 0 0 -5.5423 0.4990 2.1369 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 17 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 9 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 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00618816 > 9_S_18_7_11_10 > -20.9354 > 0.000198868 > 1 > 9_S_18_7_11_10 > 9_S_18_7_11_10 > ZINC00618816-1086 $$$$ ZINC00620798 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5369 1.4806 1.2515 C 0 0 0 0 0 0 2.0633 1.7834 0.9691 C 0 0 0 0 0 0 1.3369 1.7086 2.1832 O 0 0 0 0 0 0 0.0072 1.9174 2.1771 C 0 0 0 0 0 0 -0.6244 2.1803 1.1519 O 0 0 0 0 0 0 -0.6278 1.8238 3.5267 C 0 0 0 0 0 0 -0.1844 1.0198 4.5428 C 0 0 0 0 0 0 -0.8591 0.9892 5.7767 N 0 0 0 0 0 0 -1.9379 1.6696 5.9483 C 0 0 0 0 0 0 -2.5275 2.4799 5.0070 N 0 0 0 0 0 0 -1.8789 2.7055 3.7166 C 0 0 1 0 0 0 -2.5891 2.3597 2.9672 H 0 0 0 0 0 0 -1.6023 4.1949 3.5089 C 0 0 0 0 0 0 -0.6339 4.8249 4.3228 C 0 0 0 0 0 0 -0.3391 6.1918 4.1609 C 0 0 0 0 0 0 -1.0156 6.9439 3.1832 C 0 0 0 0 0 0 -1.9891 6.3277 2.3743 C 0 0 0 0 0 0 -2.2893 4.9602 2.5326 C 0 0 0 0 0 0 -3.5151 4.2690 1.5296 Cl 0 0 0 0 0 0 -2.6067 1.6374 7.1358 O 0 0 0 0 0 0 1.0035 0.0698 4.4726 C 0 0 0 0 0 0 4.1250 1.5289 0.3351 H 0 0 0 0 0 0 3.9555 2.1986 1.9570 H 0 0 0 0 0 0 3.6569 0.4833 1.6750 H 0 0 0 0 0 0 1.9576 2.7788 0.5350 H 0 0 0 0 0 0 1.6620 1.0664 0.2513 H 0 0 0 0 0 0 -3.3647 3.0122 5.1896 H 0 0 0 0 0 0 -0.1109 4.2521 5.0760 H 0 0 0 0 0 0 0.4065 6.6617 4.7865 H 0 0 0 0 0 0 -0.7915 7.9930 3.0550 H 0 0 0 0 0 0 -2.5131 6.9060 1.6276 H 0 0 0 0 0 0 -2.0921 1.0450 7.6645 H 0 0 0 0 0 0 1.9404 0.6269 4.4884 H 0 0 0 0 0 0 1.0116 -0.6150 5.3214 H 0 0 0 0 0 0 0.9680 -0.5352 3.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00620798 > 11_R_10_13_6_12 > 2.0032 > 6.45492e-05 > 1 > 11_R_10_13_6_12 > 11_R_10_13_6_12 > ZINC00620798-1087 $$$$ ZINC00621386 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.7898 -0.7842 1.2856 C 0 0 0 0 0 0 -1.5558 0.5603 1.9544 C 0 0 0 0 0 0 -2.3707 0.9131 3.0518 C 0 0 0 0 0 0 -2.2051 2.1505 3.6989 C 0 0 0 0 0 0 -1.2218 3.0480 3.2497 C 0 0 0 0 0 0 -0.4039 2.7039 2.1583 C 0 0 0 0 0 0 -0.5517 1.4590 1.5019 C 0 0 0 0 0 0 0.3527 1.1126 0.3122 C 0 0 1 0 0 0 0.4343 0.0285 0.2546 H 0 0 0 0 0 0 -0.2412 1.5861 -1.0336 C 0 0 0 0 0 0 0.1172 3.0337 -1.3816 C 0 0 0 0 0 0 -0.6433 3.7219 -2.0546 O 0 0 0 0 0 0 1.3045 3.4987 -0.9726 N 0 0 0 0 0 0 2.2111 2.7743 -0.1605 C 0 0 0 0 0 0 1.7893 1.5952 0.4898 C 0 0 0 0 0 0 2.6865 0.8946 1.3181 C 0 0 0 0 0 0 4.0124 1.3607 1.5016 C 0 0 0 0 0 0 4.4350 2.5419 0.8471 C 0 0 0 0 0 0 3.5246 3.2478 0.0202 C 0 0 0 0 0 0 5.7371 2.9442 1.0650 O 0 0 0 0 0 0 6.2004 4.1246 0.4275 C 0 0 0 0 0 0 4.9396 0.7220 2.2986 O 0 0 0 0 0 0 4.5296 -0.4217 3.0324 C 0 0 0 0 0 0 -0.9507 -1.4546 1.4724 H 0 0 0 0 0 0 -2.6903 -1.2659 1.6676 H 0 0 0 0 0 0 -1.9149 -0.6672 0.2092 H 0 0 0 0 0 0 -3.1349 0.2357 3.4047 H 0 0 0 0 0 0 -2.8352 2.4126 4.5364 H 0 0 0 0 0 0 -1.0947 4.0019 3.7407 H 0 0 0 0 0 0 0.3416 3.4127 1.8300 H 0 0 0 0 0 0 0.1773 0.9796 -1.8367 H 0 0 0 0 0 0 -1.3210 1.4385 -1.0659 H 0 0 0 0 0 0 1.5548 4.4277 -1.2734 H 0 0 0 0 0 0 2.3299 0.0049 1.8129 H 0 0 0 0 0 0 3.8200 4.1538 -0.4845 H 0 0 0 0 0 0 7.2413 4.2949 0.7023 H 0 0 0 0 0 0 6.1575 4.0346 -0.6587 H 0 0 0 0 0 0 5.6296 4.9988 0.7433 H 0 0 0 0 0 0 5.3655 -0.7812 3.6323 H 0 0 0 0 0 0 3.7118 -0.1863 3.7150 H 0 0 0 0 0 0 4.2275 -1.2334 2.3694 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 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 6 30 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 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00621386 > 8_R_15_7_10_9 > 11.2722 > 0.000110443 > 1 > 8_R_15_7_10_9 > 8_R_15_7_10_9 > ZINC00621386-1088 $$$$ ZINC00621387 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1535 -3.5956 -0.9966 C 0 0 0 0 0 0 -2.0910 -2.3909 -1.9209 C 0 0 0 0 0 0 -2.2217 -2.6054 -3.3101 C 0 0 0 0 0 0 -2.1840 -1.5246 -4.2088 C 0 0 0 0 0 0 -2.0176 -0.2169 -3.7227 C 0 0 0 0 0 0 -1.8845 0.0060 -2.3403 C 0 0 0 0 0 0 -1.9113 -1.0716 -1.4233 C 0 0 0 0 0 0 -1.7669 -0.7975 0.0791 C 0 0 2 0 0 0 -1.3475 -1.6873 0.5457 H 0 0 0 0 0 0 -3.1288 -0.5373 0.7615 C 0 0 0 0 0 0 -3.5733 0.9266 0.6948 C 0 0 0 0 0 0 -4.7647 1.2181 0.6726 O 0 0 0 0 0 0 -2.6227 1.8696 0.7151 N 0 0 0 0 0 0 -1.2316 1.6039 0.6995 C 0 0 0 0 0 0 -0.7636 0.3082 0.3939 C 0 0 0 0 0 0 0.6209 0.0568 0.3525 C 0 0 0 0 0 0 1.5502 1.0930 0.6195 C 0 0 0 0 0 0 1.0799 2.3914 0.9282 C 0 0 0 0 0 0 -0.3157 2.6407 0.9608 C 0 0 0 0 0 0 2.0333 3.3572 1.1790 O 0 0 0 0 0 0 1.6033 4.6730 1.4918 C 0 0 0 0 0 0 2.9177 0.9132 0.5951 O 0 0 0 0 0 0 3.4280 -0.3551 0.2133 C 0 0 0 0 0 0 -2.8859 -3.4410 -0.2043 H 0 0 0 0 0 0 -2.4446 -4.4963 -1.5378 H 0 0 0 0 0 0 -1.1789 -3.7810 -0.5446 H 0 0 0 0 0 0 -2.3561 -3.6048 -3.6983 H 0 0 0 0 0 0 -2.2872 -1.6985 -5.2700 H 0 0 0 0 0 0 -1.9933 0.6168 -4.4093 H 0 0 0 0 0 0 -1.7618 1.0206 -1.9918 H 0 0 0 0 0 0 -3.9041 -1.1934 0.3653 H 0 0 0 0 0 0 -3.0414 -0.7687 1.8230 H 0 0 0 0 0 0 -2.9357 2.8273 0.7452 H 0 0 0 0 0 0 0.9474 -0.9402 0.1015 H 0 0 0 0 0 0 -0.6995 3.6227 1.1872 H 0 0 0 0 0 0 1.0352 5.1127 0.6710 H 0 0 0 0 0 0 1.0015 4.6905 2.4015 H 0 0 0 0 0 0 2.4756 5.3037 1.6627 H 0 0 0 0 0 0 4.5172 -0.3177 0.2128 H 0 0 0 0 0 0 3.1258 -1.1338 0.9146 H 0 0 0 0 0 0 3.1075 -0.6279 -0.7932 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 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 6 30 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 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00621387 > 8_S_15_7_10_9 > 11.2722 > 9.44177e-05 > 1 > 8_S_15_7_10_9 > 8_S_15_7_10_9 > ZINC00621387-1089 $$$$ ZINC00621552 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.9394 0.5348 0.1876 C 0 0 0 0 0 0 -5.7906 1.5139 0.3053 C 0 0 0 0 0 0 -6.0305 2.8709 0.5805 C 0 0 0 0 0 0 -4.9273 3.7370 0.6763 C 0 0 0 0 0 0 -3.6567 3.3213 0.5248 N 0 0 0 0 0 0 -3.4141 2.0286 0.2195 C 0 0 0 0 0 0 -4.4608 1.0868 0.1321 C 0 0 0 0 0 0 -2.1012 1.5149 0.0835 N 0 0 0 0 0 0 -1.0794 1.9793 -0.6828 C 0 0 0 0 0 0 -1.1628 3.1556 -1.8709 S 0 0 0 0 0 0 0.0466 1.2901 -0.3701 N 0 0 0 0 0 0 1.3483 1.4779 -1.0012 C 0 0 0 0 0 0 2.3739 0.5531 -0.4272 C 0 0 0 0 0 0 3.7046 0.3661 -0.6782 C 0 0 0 0 0 0 4.1396 -0.6680 0.1966 C 0 0 0 0 0 0 3.0416 -1.0383 0.9193 C 0 0 0 0 0 0 1.9556 -0.3046 0.5518 O 0 0 0 0 0 0 -5.1114 5.2084 0.9724 C 0 0 0 0 0 0 -7.2670 0.4647 -0.8498 H 0 0 0 0 0 0 -6.6400 -0.4583 0.5228 H 0 0 0 0 0 0 -7.7866 0.8543 0.7950 H 0 0 0 0 0 0 -7.0358 3.2438 0.7127 H 0 0 0 0 0 0 -4.2508 0.0515 -0.0913 H 0 0 0 0 0 0 -1.9313 0.6804 0.6146 H 0 0 0 0 0 0 0.0366 0.6060 0.3701 H 0 0 0 0 0 0 1.2622 1.3059 -2.0751 H 0 0 0 0 0 0 1.6718 2.5113 -0.8668 H 0 0 0 0 0 0 4.2931 0.9092 -1.4038 H 0 0 0 0 0 0 5.1313 -1.0878 0.2863 H 0 0 0 0 0 0 2.8668 -1.7692 1.6961 H 0 0 0 0 0 0 -4.3480 5.7991 0.4645 H 0 0 0 0 0 0 -6.0876 5.5552 0.6348 H 0 0 0 0 0 0 -5.0285 5.3878 2.0439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00621552 > -33.6424 > 5.93912e-05 > 1 > ZINC00621552-1090 $$$$ ZINC00809344 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.1073 0.4114 1.0848 C 0 0 0 0 0 0 1.0629 1.5106 1.2955 C 0 0 0 0 0 0 -0.1726 1.2180 0.5944 N 0 0 0 0 0 0 -1.3617 1.9213 0.5139 C 0 0 0 0 0 0 -1.5893 3.0857 1.1197 N 0 0 0 0 0 0 -2.8698 3.5779 0.8665 C 0 0 0 0 0 0 -3.6251 2.7389 0.0764 C 0 0 0 0 0 0 -2.7186 1.3269 -0.4204 S 0 0 0 0 0 0 -4.9915 2.8768 -0.4266 C 0 0 0 0 0 0 -5.3655 3.9408 -0.9228 O 0 0 0 0 0 0 -5.9038 1.7005 -0.3198 C 0 0 0 0 0 0 -6.9318 1.5341 -1.2746 C 0 0 0 0 0 0 -7.8141 0.4390 -1.1936 C 0 0 0 0 0 0 -7.6830 -0.4992 -0.1504 C 0 0 0 0 0 0 -6.6713 -0.3318 0.8161 C 0 0 0 0 0 0 -5.7894 0.7635 0.7347 C 0 0 0 0 0 0 -8.6347 -1.6741 -0.0603 C 0 0 0 0 0 0 -3.2458 4.8024 1.4264 N 0 0 0 0 0 0 3.0270 0.6505 1.6197 H 0 0 0 0 0 0 1.7538 -0.5513 1.4555 H 0 0 0 0 0 0 2.3616 0.2993 0.0303 H 0 0 0 0 0 0 1.4483 2.4700 0.9465 H 0 0 0 0 0 0 0.8465 1.6275 2.3587 H 0 0 0 0 0 0 -0.1660 0.3565 0.0692 H 0 0 0 0 0 0 -7.0456 2.2508 -2.0765 H 0 0 0 0 0 0 -8.5933 0.3264 -1.9340 H 0 0 0 0 0 0 -6.5707 -1.0389 1.6273 H 0 0 0 0 0 0 -5.0291 0.8813 1.4939 H 0 0 0 0 0 0 -9.5085 -1.4050 0.5336 H 0 0 0 0 0 0 -8.9729 -1.9784 -1.0512 H 0 0 0 0 0 0 -8.1517 -2.5324 0.4077 H 0 0 0 0 0 0 -2.5333 5.3737 1.8569 H 0 0 0 0 0 0 -4.0523 5.2940 1.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00809344 > 0.598463 > 0.000111251 > 1 > ZINC00809344-1091 $$$$ ZINC00817982 3D Structure written by MMmdl. 38 42 0 0 1 0 999 V2000 3.7962 -1.9085 -0.0647 C 0 0 0 0 0 0 2.6628 -2.7411 -0.0502 C 0 0 0 0 0 0 1.3722 -2.1779 -0.0241 C 0 0 0 0 0 0 1.2039 -0.7710 -0.0122 C 0 0 0 0 0 0 2.3533 0.0649 -0.0269 C 0 0 0 0 0 0 3.6435 -0.5098 -0.0530 C 0 0 0 0 0 0 2.1863 1.4662 -0.0150 C 0 0 0 0 0 0 0.8679 2.0177 0.0115 C 0 0 0 0 0 0 0.8910 3.4830 0.0207 C 0 0 0 0 0 0 -0.1174 4.4721 0.0443 C 0 0 0 0 0 0 0.2157 5.8395 0.0484 C 0 0 0 0 0 0 1.5822 6.2007 0.0229 C 0 0 0 0 0 0 2.5861 5.3032 0.0018 N 0 0 0 0 0 0 2.2251 3.9912 0.0000 C 0 0 0 0 0 0 3.4336 2.7162 -0.0287 S 0 0 0 0 0 0 2.0259 7.6552 0.0467 C 0 0 0 0 0 0 0.9027 8.6423 -0.3026 C 0 0 0 0 0 0 -0.3952 8.2929 0.4342 C 0 0 0 0 0 0 -0.8891 6.8888 0.0566 C 0 0 0 0 0 0 -0.0791 -0.1613 0.0141 C 0 0 0 0 0 0 -1.2228 -0.8683 0.0296 N 0 0 0 0 0 0 4.7868 -2.3434 -0.0847 H 0 0 0 0 0 0 2.7890 -3.8160 -0.0593 H 0 0 0 0 0 0 0.5294 -2.8518 -0.0137 H 0 0 0 0 0 0 4.5284 0.1112 -0.0645 H 0 0 0 0 0 0 -1.1551 4.1748 0.0574 H 0 0 0 0 0 0 2.8672 7.7928 -0.6340 H 0 0 0 0 0 0 2.4010 7.8675 1.0484 H 0 0 0 0 0 0 0.7182 8.6085 -1.3771 H 0 0 0 0 0 0 1.2165 9.6612 -0.0742 H 0 0 0 0 0 0 -1.1689 9.0323 0.2226 H 0 0 0 0 0 0 -0.2143 8.3389 1.5093 H 0 0 0 0 0 0 -1.3265 6.9185 -0.9425 H 0 0 0 0 0 0 -1.6858 6.5845 0.7369 H 0 0 0 0 0 0 -2.1403 -0.4487 0.0485 H 0 0 0 0 0 0 -1.2111 -1.8789 0.0231 H 0 0 0 0 0 0 -0.1816 1.1881 0.0245 N 0 3 0 0 0 0 -1.1009 1.6295 0.0435 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 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 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 2 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 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 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 20 21 1 0 0 0 20 37 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 > ZINC00817982 > 24.6426 > 0.000157384 > 1 > ZINC00817982-1092 $$$$ ZINC00831904 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8924 3.5648 -1.9888 C 0 0 0 0 0 0 1.6708 2.9545 -0.8528 C 0 0 0 0 0 0 2.8730 3.3918 -0.3694 C 0 0 0 0 0 0 3.2525 2.5996 0.7005 N 0 0 0 0 0 0 2.2857 1.6245 0.9040 C 0 0 0 0 0 0 1.3294 1.8256 -0.0516 C 0 0 0 0 0 0 0.1106 1.0172 -0.1753 C 0 0 0 0 0 0 -0.2950 0.3077 -1.2484 C 0 0 0 0 0 0 0.3967 0.0807 -2.5023 C 0 0 0 0 0 0 1.4941 0.4583 -2.9036 O 0 0 0 0 0 0 -0.4486 -0.6954 -3.1853 N 0 0 0 0 0 0 -1.5867 -1.0059 -2.5321 C 0 0 0 0 0 0 -2.8416 -1.9390 -3.0710 S 0 0 0 0 0 0 -1.4784 -0.3917 -1.3425 N 0 0 0 0 0 0 2.3998 0.5920 1.9818 C 0 0 0 0 0 0 4.4395 2.7795 1.4398 C 0 0 0 0 0 0 4.3804 3.1070 2.8101 C 0 0 0 0 0 0 5.5701 3.2891 3.5428 C 0 0 0 0 0 0 6.8187 3.1464 2.9054 C 0 0 0 0 0 0 6.8783 2.8235 1.5350 C 0 0 0 0 0 0 5.6890 2.6418 0.8017 C 0 0 0 0 0 0 0.9932 4.6500 -1.9786 H 0 0 0 0 0 0 1.2668 3.1946 -2.9432 H 0 0 0 0 0 0 -0.1670 3.3214 -1.9122 H 0 0 0 0 0 0 3.4989 4.2149 -0.6830 H 0 0 0 0 0 0 -0.5427 1.0621 0.6827 H 0 0 0 0 0 0 -0.2566 -1.0364 -4.1123 H 0 0 0 0 0 0 -2.1806 -0.4318 -0.6197 H 0 0 0 0 0 0 3.4152 0.1998 2.0447 H 0 0 0 0 0 0 2.1364 1.0134 2.9516 H 0 0 0 0 0 0 1.7356 -0.2505 1.7905 H 0 0 0 0 0 0 3.4218 3.2225 3.2943 H 0 0 0 0 0 0 5.5243 3.5407 4.5924 H 0 0 0 0 0 0 7.7313 3.2866 3.4672 H 0 0 0 0 0 0 7.8352 2.7148 1.0455 H 0 0 0 0 0 0 5.7313 2.3912 -0.2486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00831904 > 2.94785 > 9.2801e-05 > 1 > ZINC00831904-1093 $$$$ ZINC00858539 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.2250 2.5962 -8.1262 C 0 0 0 0 0 0 -0.7062 2.2860 -6.8558 C 0 0 0 0 0 0 -1.5162 1.6552 -5.8887 C 0 0 0 0 0 0 -2.8497 1.3135 -6.2210 C 0 0 0 0 0 0 -3.3819 1.6186 -7.4955 C 0 0 0 0 0 0 -2.5564 2.2671 -8.4429 C 0 0 0 0 0 0 -4.7741 1.2605 -7.8352 N 0 3 0 0 0 0 -5.2064 1.6025 -8.9318 O 0 0 0 0 0 0 -5.4324 0.6318 -7.0133 O 0 5 0 0 0 0 -0.9220 1.3575 -4.6320 N 0 0 0 0 0 0 -1.5192 1.1833 -3.4403 C 0 0 0 0 0 0 -2.7300 1.2693 -3.2533 O 0 0 0 0 0 0 -0.5943 0.8761 -2.2584 C 0 0 0 0 0 0 -0.7437 1.8644 -1.0791 C 0 0 0 0 0 0 0.0293 1.3619 0.1587 C 0 0 0 0 0 0 -0.1180 2.3202 1.3514 C 0 0 0 0 0 0 0.3302 3.7417 0.9815 C 0 0 0 0 0 0 -0.4371 4.2569 -0.2450 C 0 0 0 0 0 0 -0.2920 3.2994 -1.4387 C 0 0 0 0 0 0 -0.6020 3.0878 -8.8596 H 0 0 0 0 0 0 0.3174 2.5483 -6.6296 H 0 0 0 0 0 0 -3.4826 0.8075 -5.5065 H 0 0 0 0 0 0 -2.9449 2.5094 -9.4221 H 0 0 0 0 0 0 0.0847 1.3434 -4.6132 H 0 0 0 0 0 0 0.4453 0.8380 -2.5850 H 0 0 0 0 0 0 -0.8440 -0.1304 -1.9208 H 0 0 0 0 0 0 -1.8015 1.9054 -0.8098 H 0 0 0 0 0 0 -0.3293 0.3726 0.4465 H 0 0 0 0 0 0 1.0864 1.2466 -0.0849 H 0 0 0 0 0 0 -1.1583 2.3380 1.6798 H 0 0 0 0 0 0 0.4650 1.9544 2.1974 H 0 0 0 0 0 0 1.4013 3.7479 0.7750 H 0 0 0 0 0 0 0.1751 4.4131 1.8270 H 0 0 0 0 0 0 -0.0786 5.2500 -0.5182 H 0 0 0 0 0 0 -1.4932 4.3701 0.0048 H 0 0 0 0 0 0 0.7469 3.2898 -1.7710 H 0 0 0 0 0 0 -0.8795 3.6870 -2.2722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 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 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00858539 > 16.0722 > 0.000136403 > 1 > ZINC00858539-1094 $$$$ ZINC00868863 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.8036 5.8371 -3.3214 C 0 0 0 0 0 0 -2.6826 6.4793 -2.5003 C 0 0 0 0 0 0 -2.3425 5.6192 -1.4279 O 0 0 0 0 0 0 -1.3603 5.9757 -0.5876 C 0 0 0 0 0 0 -0.7035 7.0165 -0.6509 O 0 0 0 0 0 0 -1.0857 4.9313 0.4896 C 0 0 0 0 0 0 -0.3072 3.7806 0.0695 N 0 0 0 0 0 0 0.9474 3.7295 -0.5040 C 0 0 0 0 0 0 1.2636 2.4165 -0.6816 C 0 0 0 0 0 0 0.1369 1.7054 -0.1703 C 0 0 0 0 0 0 -0.7916 2.5399 0.2863 N 0 0 0 0 0 0 -0.0726 0.2497 -0.1025 C 0 0 0 0 0 0 0.9281 -0.6361 -0.5623 C 0 0 0 0 0 0 0.7386 -2.0309 -0.5035 C 0 0 0 0 0 0 -0.4588 -2.5611 0.0161 C 0 0 0 0 0 0 -1.4626 -1.6878 0.4790 C 0 0 0 0 0 0 -1.2698 -0.2938 0.4188 C 0 0 0 0 0 0 -0.6632 -4.0602 0.0833 C 0 0 0 0 0 0 1.6612 4.8810 -0.7961 N 0 0 0 0 0 0 -4.6909 5.6709 -2.7103 H 0 0 0 0 0 0 -4.0872 6.4760 -4.1577 H 0 0 0 0 0 0 -3.4894 4.8748 -3.7262 H 0 0 0 0 0 0 -3.0050 7.4466 -2.1120 H 0 0 0 0 0 0 -1.8076 6.6521 -3.1288 H 0 0 0 0 0 0 -2.0385 4.5824 0.8874 H 0 0 0 0 0 0 -0.5558 5.4099 1.3124 H 0 0 0 0 0 0 2.1686 2.0168 -1.1093 H 0 0 0 0 0 0 1.8531 -0.2525 -0.9642 H 0 0 0 0 0 0 1.5173 -2.6904 -0.8585 H 0 0 0 0 0 0 -2.3847 -2.0799 0.8831 H 0 0 0 0 0 0 -2.0500 0.3621 0.7773 H 0 0 0 0 0 0 -0.1208 -4.5641 -0.7172 H 0 0 0 0 0 0 -0.3049 -4.4457 1.0380 H 0 0 0 0 0 0 -1.7192 -4.3136 -0.0156 H 0 0 0 0 0 0 2.5754 4.8766 -1.2222 H 0 0 0 0 0 0 1.2756 5.8087 -0.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00868863 > -14.5928 > 8.57896e-05 > 1 > ZINC00868863-1095 $$$$ ZINC00868864 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.7869 5.8896 -3.3767 C 0 0 0 0 0 0 -2.6645 6.5164 -2.5457 C 0 0 0 0 0 0 -2.3547 5.6580 -1.4625 O 0 0 0 0 0 0 -1.3780 6.0032 -0.6112 C 0 0 0 0 0 0 -0.7002 7.0305 -0.6740 O 0 0 0 0 0 0 -1.1385 4.9631 0.4783 C 0 0 0 0 0 0 -0.3725 3.7962 0.0800 N 0 0 0 0 0 0 0.8906 3.7201 -0.4721 C 0 0 0 0 0 0 1.1880 2.4006 -0.6344 C 0 0 0 0 0 0 0.0412 1.7128 -0.1364 C 0 0 0 0 0 0 -0.8808 2.5651 0.2982 N 0 0 0 0 0 0 -0.1958 0.2615 -0.0602 C 0 0 0 0 0 0 0.7961 -0.6462 -0.4977 C 0 0 0 0 0 0 0.5784 -2.0371 -0.4298 C 0 0 0 0 0 0 -0.6351 -2.5374 0.0766 C 0 0 0 0 0 0 -1.6307 -1.6457 0.5152 C 0 0 0 0 0 0 -1.4118 -0.2554 0.4469 C 0 0 0 0 0 0 -0.9007 -4.2394 0.1590 Cl 0 0 0 0 0 0 1.6280 4.8571 -0.7611 N 0 0 0 0 0 0 -3.4862 4.9185 -3.7707 H 0 0 0 0 0 0 -4.6852 5.7451 -2.7760 H 0 0 0 0 0 0 -4.0474 6.5277 -4.2211 H 0 0 0 0 0 0 -2.9733 7.4926 -2.1687 H 0 0 0 0 0 0 -1.7783 6.6678 -3.1640 H 0 0 0 0 0 0 -2.1034 4.6334 0.8632 H 0 0 0 0 0 0 -0.6142 5.4396 1.3059 H 0 0 0 0 0 0 2.0937 1.9837 -1.0441 H 0 0 0 0 0 0 1.7341 -0.2837 -0.8892 H 0 0 0 0 0 0 1.3422 -2.7227 -0.7662 H 0 0 0 0 0 0 -2.5628 -2.0280 0.9042 H 0 0 0 0 0 0 -2.1862 0.4171 0.7873 H 0 0 0 0 0 0 2.5491 4.8359 -1.1717 H 0 0 0 0 0 0 1.2552 5.7921 -0.6391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00868864 > -15.1736 > 7.21838e-05 > 1 > ZINC00868864-1096 $$$$ ZINC00898027 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.3146 2.1408 2.6036 C 0 0 0 0 0 0 -0.9288 2.2029 1.1770 C 0 0 2 0 0 0 -1.2414 3.7167 0.8752 C 0 0 0 0 0 0 -2.3080 4.3776 1.7952 C 0 0 0 0 0 0 -3.3268 3.3830 2.2231 C 0 0 0 0 0 0 -3.3385 2.0518 1.9594 C 0 0 0 0 0 0 -4.4872 1.5408 2.6272 C 0 0 0 0 0 0 -5.0710 2.6147 3.2450 C 0 0 0 0 0 0 -4.3672 3.7594 3.0097 O 0 0 0 0 0 0 -2.2814 1.4178 1.0941 C 0 0 2 0 0 0 -2.6753 1.5671 0.0870 H 0 0 0 0 0 0 -2.1184 -0.0983 1.2619 C 0 0 0 0 0 0 -1.2666 -0.6420 0.1072 C 0 0 0 0 0 0 0.1214 0.0316 -0.0064 C 0 0 1 0 0 0 0.0274 1.6034 0.0770 C 0 0 2 0 0 0 -0.4640 1.8937 -0.8534 H 0 0 0 0 0 0 1.4402 2.2539 -0.0140 C 0 0 0 0 0 0 2.5794 1.4456 0.6483 C 0 0 0 0 0 0 2.4601 -0.0800 0.4243 C 0 0 1 0 0 0 3.3002 -0.5787 0.9090 H 0 0 0 0 0 0 1.1284 -0.5330 1.0121 C 0 0 0 0 0 0 2.3196 -0.5052 -1.0527 C 0 0 2 0 0 0 0.8054 -0.3720 -1.3434 C 0 0 0 0 0 0 2.8444 -1.9332 -1.3206 C 0 0 0 0 0 0 2.8742 -2.1611 -2.7247 O 0 0 0 0 0 0 3.0966 0.2753 -1.9306 O 0 0 0 0 0 0 0.6757 2.5914 2.6382 H 0 0 0 0 0 0 -0.9183 2.6757 3.3347 H 0 0 0 0 0 0 -0.2414 1.1346 2.9998 H 0 0 0 0 0 0 -1.6175 3.7798 -0.1467 H 0 0 0 0 0 0 -0.3454 4.3343 0.8913 H 0 0 0 0 0 0 -2.7849 5.2159 1.2871 H 0 0 0 0 0 0 -1.8256 4.7890 2.6820 H 0 0 0 0 0 0 -4.8439 0.5219 2.6530 H 0 0 0 0 0 0 -5.9487 2.7370 3.8629 H 0 0 0 0 0 0 -3.0955 -0.5803 1.2252 H 0 0 0 0 0 0 -1.6892 -0.3537 2.2295 H 0 0 0 0 0 0 -1.8128 -0.4849 -0.8244 H 0 0 0 0 0 0 -1.1611 -1.7229 0.2060 H 0 0 0 0 0 0 1.6882 2.3585 -1.0709 H 0 0 0 0 0 0 1.4552 3.2728 0.3652 H 0 0 0 0 0 0 2.5967 1.6459 1.7191 H 0 0 0 0 0 0 3.5384 1.8000 0.2681 H 0 0 0 0 0 0 0.9963 -0.1964 2.0332 H 0 0 0 0 0 0 1.0803 -1.6222 1.0426 H 0 0 0 0 0 0 0.4135 -1.3245 -1.7026 H 0 0 0 0 0 0 0.6042 0.3452 -2.1400 H 0 0 0 0 0 0 3.8560 -2.0493 -0.9269 H 0 0 0 0 0 0 2.2232 -2.6835 -0.8289 H 0 0 0 0 0 0 3.1848 -3.0413 -2.8813 H 0 0 0 0 0 0 3.1917 -0.2965 -2.6890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 23 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 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC00898027 > 2_R_10_15_3_1 > 10_R_6_2_12_11 > 14_R_15_23_21_13 > 15_S_2_14_17_16 > 19_S_22_21_18_20 > 22_R_26_24_19_23 > 54.6489 > 9.68148e-05 > 1 > 2_R_10_15_3_1 > 10_R_6_2_12_11 > 14_R_15_23_21_13 > 15_S_2_14_17_16 > 19_S_22_21_18_20 > 22_R_26_24_19_23 > 2_R_10_15_3_1 > 10_R_6_2_12_11 > 14_R_15_23_21_13 > 15_S_2_14_17_16 > 19_S_22_21_18_20 > 22_R_26_24_19_23 > ZINC00898027-1097 $$$$ ZINC00903783 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.8561 7.6196 0.3551 C 0 0 0 0 0 0 -5.9390 6.1103 0.2583 C 0 0 0 0 0 0 -7.0819 5.4336 0.7294 C 0 0 0 0 0 0 -7.1592 4.0301 0.6397 C 0 0 0 0 0 0 -6.0923 3.2861 0.0904 C 0 0 0 0 0 0 -4.9536 3.9728 -0.3949 C 0 0 0 0 0 0 -4.8760 5.3766 -0.3055 C 0 0 0 0 0 0 -6.1980 1.7901 -0.0020 C 0 0 0 0 0 0 -7.2880 1.2367 -0.1429 O 0 0 0 0 0 0 -5.0397 1.1338 0.1567 N 0 0 0 0 0 0 -4.9008 -0.2171 0.1222 N 0 0 0 0 0 0 -3.7437 -0.7514 0.3193 C 0 0 0 0 0 0 -2.5071 -0.0404 0.6974 C 0 0 0 0 0 0 -1.3068 -0.3496 0.0234 C 0 0 0 0 0 0 -0.1104 0.3153 0.3563 C 0 0 0 0 0 0 -0.0991 1.2905 1.3708 C 0 0 0 0 0 0 -1.2931 1.5780 2.0812 C 0 0 0 0 0 0 -2.4871 0.9170 1.7377 C 0 0 0 0 0 0 -1.3144 2.5009 3.1012 O 0 0 0 0 0 0 -0.0301 2.8465 3.6088 C 0 0 0 0 0 0 0.9275 3.1201 2.4384 C 0 0 0 0 0 0 1.0799 1.9372 1.6609 O 0 0 0 0 0 0 -5.4182 7.9116 1.3098 H 0 0 0 0 0 0 -5.2404 8.0290 -0.4462 H 0 0 0 0 0 0 -6.8468 8.0688 0.2794 H 0 0 0 0 0 0 -7.9062 5.9853 1.1581 H 0 0 0 0 0 0 -8.0424 3.5177 0.9962 H 0 0 0 0 0 0 -4.1357 3.4344 -0.8509 H 0 0 0 0 0 0 -4.0000 5.8881 -0.6779 H 0 0 0 0 0 0 -4.1986 1.6651 0.3178 H 0 0 0 0 0 0 -3.6625 -1.8303 0.1818 H 0 0 0 0 0 0 -1.2991 -1.0901 -0.7642 H 0 0 0 0 0 0 0.8024 0.0849 -0.1734 H 0 0 0 0 0 0 -3.3857 1.1373 2.2967 H 0 0 0 0 0 0 -0.1253 3.7319 4.2375 H 0 0 0 0 0 0 0.3484 2.0409 4.2398 H 0 0 0 0 0 0 0.5519 3.9300 1.8113 H 0 0 0 0 0 0 1.9052 3.4264 2.8106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00903783 > 29.3478 > 3.9378e-05 > 1 > ZINC00903783-1098 $$$$ ZINC00935709 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4616 4.9112 1.7214 C 0 0 0 0 0 0 -3.0662 4.2854 1.6100 C 0 0 0 0 0 0 -2.7852 3.7121 0.2137 C 0 0 0 0 0 0 -1.4032 3.0940 0.1234 C 0 0 0 0 0 0 -1.2078 1.7549 0.1524 C 0 0 0 0 0 0 0.1422 1.2096 0.0497 C 0 0 0 0 0 0 0.4148 0.0124 0.0676 O 0 0 0 0 0 0 1.1182 2.1320 -0.0736 N 0 0 0 0 0 0 2.0449 1.7548 -0.1655 H 0 0 0 0 0 0 0.8841 3.5097 -0.1028 C 0 0 0 0 0 0 -0.3219 3.9728 -0.0143 N 0 0 0 0 0 0 2.0391 4.2697 -0.2308 N 0 0 0 0 0 0 2.2574 5.5999 -0.2757 C 0 0 0 0 0 0 1.3946 6.4536 -1.0009 C 0 0 0 0 0 0 1.6419 7.8376 -1.0606 C 0 0 0 0 0 0 2.7580 8.3803 -0.4004 C 0 0 0 0 0 0 3.6256 7.5379 0.3191 C 0 0 0 0 0 0 3.3838 6.1488 0.3863 C 0 0 0 0 0 0 4.3353 5.2705 1.1825 C 0 0 0 0 0 0 3.0658 10.0754 -0.4737 Cl 0 0 0 0 0 0 -4.6294 5.3110 2.7217 H 0 0 0 0 0 0 -4.5832 5.7307 1.0123 H 0 0 0 0 0 0 -5.2418 4.1760 1.5222 H 0 0 0 0 0 0 -2.9618 3.4969 2.3563 H 0 0 0 0 0 0 -2.3130 5.0371 1.8515 H 0 0 0 0 0 0 -2.8635 4.5001 -0.5367 H 0 0 0 0 0 0 -3.5373 2.9655 -0.0451 H 0 0 0 0 0 0 -2.0426 1.0776 0.2526 H 0 0 0 0 0 0 2.9205 3.8025 -0.1103 H 0 0 0 0 0 0 0.5326 6.0539 -1.5162 H 0 0 0 0 0 0 0.9747 8.4828 -1.6127 H 0 0 0 0 0 0 4.4777 7.9715 0.8217 H 0 0 0 0 0 0 4.8810 4.5968 0.5218 H 0 0 0 0 0 0 5.0671 5.8704 1.7248 H 0 0 0 0 0 0 3.7876 4.6791 1.9174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00935709 > -26.5258 > 0.000108699 > 1 > ZINC00935709-1099 $$$$ ZINC00935709 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4198 5.0183 1.5808 C 0 0 0 0 0 0 -3.0268 4.3805 1.4849 C 0 0 0 0 0 0 -2.7403 3.7683 0.1052 C 0 0 0 0 0 0 -1.3624 3.1393 0.0383 C 0 0 0 0 0 0 -1.1769 1.7539 0.1645 C 0 0 0 0 0 0 0.1482 1.3081 0.1078 C 0 0 0 0 0 0 0.4230 -0.0186 0.2226 O 0 0 0 0 0 0 1.1733 2.1556 -0.0534 N 0 0 0 0 0 0 -0.3543 -0.5393 0.3205 H 0 0 0 0 0 0 0.8800 3.4394 -0.1596 C 0 0 0 0 0 0 -0.3289 3.9795 -0.1196 N 0 0 0 0 0 0 1.9707 4.2589 -0.3082 N 0 0 0 0 0 0 2.1726 5.5910 -0.2810 C 0 0 0 0 0 0 1.2765 6.4804 -0.9158 C 0 0 0 0 0 0 1.5112 7.8678 -0.8978 C 0 0 0 0 0 0 2.6499 8.3783 -0.2507 C 0 0 0 0 0 0 3.5539 7.5008 0.3759 C 0 0 0 0 0 0 3.3243 6.1082 0.3633 C 0 0 0 0 0 0 4.3172 5.1861 1.0527 C 0 0 0 0 0 0 2.9408 10.0780 -0.2276 Cl 0 0 0 0 0 0 -4.5839 5.4446 2.5711 H 0 0 0 0 0 0 -4.5366 5.8217 0.8526 H 0 0 0 0 0 0 -5.2062 4.2846 1.4013 H 0 0 0 0 0 0 -2.9253 3.6104 2.2504 H 0 0 0 0 0 0 -2.2675 5.1324 1.7061 H 0 0 0 0 0 0 -2.8089 4.5363 -0.6663 H 0 0 0 0 0 0 -3.4919 3.0173 -0.1390 H 0 0 0 0 0 0 -2.0150 1.0886 0.3017 H 0 0 0 0 0 0 2.8100 3.7142 -0.2155 H 0 0 0 0 0 0 0.4001 6.1033 -1.4224 H 0 0 0 0 0 0 0.8180 8.5390 -1.3818 H 0 0 0 0 0 0 4.4253 7.9071 0.8673 H 0 0 0 0 0 0 4.8041 4.5379 0.3238 H 0 0 0 0 0 0 5.0920 5.7499 1.5725 H 0 0 0 0 0 0 3.8092 4.5617 1.7888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00935709 > -134.927 > 0.000196343 > 1 > ZINC00935709-1100 $$$$ ZINC00935709 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4198 5.0183 1.5808 C 0 0 0 0 0 0 -3.0268 4.3805 1.4849 C 0 0 0 0 0 0 -2.7403 3.7683 0.1052 C 0 0 0 0 0 0 -1.3624 3.1393 0.0383 C 0 0 0 0 0 0 -1.1769 1.7539 0.1645 C 0 0 0 0 0 0 0.1482 1.3081 0.1078 C 0 0 0 0 0 0 0.4230 -0.0186 0.2226 O 0 0 0 0 0 0 1.1733 2.1556 -0.0534 N 0 0 0 0 0 0 -0.3543 -0.5393 0.3205 H 0 0 0 0 0 0 0.8800 3.4394 -0.1596 C 0 0 0 0 0 0 -0.3289 3.9795 -0.1196 N 0 0 0 0 0 0 1.9707 4.2589 -0.3082 N 0 0 0 0 0 0 2.1726 5.5910 -0.2810 C 0 0 0 0 0 0 1.2765 6.4804 -0.9158 C 0 0 0 0 0 0 1.5112 7.8678 -0.8978 C 0 0 0 0 0 0 2.6499 8.3783 -0.2507 C 0 0 0 0 0 0 3.5539 7.5008 0.3759 C 0 0 0 0 0 0 3.3243 6.1082 0.3633 C 0 0 0 0 0 0 4.3172 5.1861 1.0527 C 0 0 0 0 0 0 2.9408 10.0780 -0.2276 Cl 0 0 0 0 0 0 -4.5839 5.4446 2.5711 H 0 0 0 0 0 0 -4.5366 5.8217 0.8526 H 0 0 0 0 0 0 -5.2062 4.2846 1.4013 H 0 0 0 0 0 0 -2.9253 3.6104 2.2504 H 0 0 0 0 0 0 -2.2675 5.1324 1.7061 H 0 0 0 0 0 0 -2.8089 4.5363 -0.6663 H 0 0 0 0 0 0 -3.4919 3.0173 -0.1390 H 0 0 0 0 0 0 -2.0150 1.0886 0.3017 H 0 0 0 0 0 0 2.8100 3.7142 -0.2155 H 0 0 0 0 0 0 0.4001 6.1033 -1.4224 H 0 0 0 0 0 0 0.8180 8.5390 -1.3818 H 0 0 0 0 0 0 4.4253 7.9071 0.8673 H 0 0 0 0 0 0 4.8041 4.5379 0.3238 H 0 0 0 0 0 0 5.0920 5.7499 1.5725 H 0 0 0 0 0 0 3.8092 4.5617 1.7888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00935709 > -134.927 > 0.000196343 > 1 > ZINC00935709-1101 $$$$ ZINC00968262 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.3236 -0.3747 -3.8855 C 0 0 0 0 0 0 -0.2665 0.0887 -2.5454 C 0 0 1 0 0 0 -0.2828 1.1792 -2.5667 H 0 0 0 0 0 0 -1.7115 -0.4106 -2.3684 C 0 0 0 0 0 0 -2.3291 0.0626 -1.0382 C 0 0 1 0 0 0 -3.2902 -0.4358 -0.8994 H 0 0 0 0 0 0 -1.4326 -0.3167 0.1603 C 0 0 0 0 0 0 0.0658 0.0723 0.0231 C 0 0 0 0 0 0 0.6044 -0.3743 -1.3591 C 0 0 0 0 0 0 0.2855 1.5868 0.2310 C 0 0 0 0 0 0 0.8631 -0.6579 1.1222 C 0 0 0 0 0 0 -2.5435 1.4674 -1.0590 O 0 0 0 0 0 0 -3.6622 1.9842 -1.5926 C 0 0 0 0 0 0 -4.6177 1.3406 -2.0369 O 0 0 0 0 0 0 -3.6473 3.5184 -1.6523 C 0 0 1 0 0 0 -3.4977 3.8956 -0.6403 H 0 0 0 0 0 0 -2.5107 4.0226 -2.5341 C 0 0 0 0 0 0 -2.6340 4.0295 -3.9419 C 0 0 0 0 0 0 -1.5666 4.4733 -4.7467 C 0 0 0 0 0 0 -0.3706 4.9155 -4.1497 C 0 0 0 0 0 0 -0.2439 4.9184 -2.7475 C 0 0 0 0 0 0 -1.3119 4.4765 -1.9426 C 0 0 0 0 0 0 -4.9146 3.9598 -2.0977 O 0 0 0 0 0 0 -0.2762 -0.0166 -4.7230 H 0 0 0 0 0 0 1.3352 0.0089 -4.0225 H 0 0 0 0 0 0 0.3686 -1.4624 -3.9490 H 0 0 0 0 0 0 -1.7239 -1.5008 -2.3954 H 0 0 0 0 0 0 -2.3302 -0.0837 -3.2052 H 0 0 0 0 0 0 -1.4990 -1.3995 0.2744 H 0 0 0 0 0 0 -1.8511 0.0967 1.0787 H 0 0 0 0 0 0 1.6256 -0.0127 -1.4902 H 0 0 0 0 0 0 0.6723 -1.4632 -1.3853 H 0 0 0 0 0 0 1.3465 1.8382 0.2162 H 0 0 0 0 0 0 -0.1870 2.1898 -0.5411 H 0 0 0 0 0 0 -0.1138 1.9187 1.1898 H 0 0 0 0 0 0 0.5200 -0.3753 2.1183 H 0 0 0 0 0 0 0.7655 -1.7411 1.0401 H 0 0 0 0 0 0 1.9272 -0.4248 1.0653 H 0 0 0 0 0 0 -3.5495 3.6935 -4.4070 H 0 0 0 0 0 0 -1.6672 4.4762 -5.8224 H 0 0 0 0 0 0 0.4477 5.2565 -4.7674 H 0 0 0 0 0 0 0.6725 5.2608 -2.2889 H 0 0 0 0 0 0 -1.2050 4.4794 -0.8675 H 0 0 0 0 0 0 -5.3122 3.1913 -2.4912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 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 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00968262 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_R_23_13_17_16 > 28.2215 > 7.44726e-05 > 1 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_R_23_13_17_16 > 2_R_4_9_1_3 > 5_S_12_7_4_6 > 15_R_23_13_17_16 > ZINC00968262-1102 $$$$ ZINC00974831 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1757 3.0578 2.3880 C 0 0 0 0 0 0 -2.2420 3.3014 1.2114 C 0 0 0 0 0 0 -0.9689 3.7901 1.3081 C 0 0 0 0 0 0 -0.1209 4.0080 0.0331 C 0 0 2 0 0 0 -0.0796 5.0899 -0.0137 H 0 0 0 0 0 0 -0.8222 3.6140 -1.1863 N 0 0 0 0 0 0 -2.1111 3.1394 -1.1188 C 0 0 0 0 0 0 -2.8019 2.9936 -0.0423 N 0 0 0 0 0 0 -2.6378 2.8205 -2.3353 O 0 0 0 0 0 0 1.3056 3.4252 0.0688 C 0 0 0 0 0 0 2.4554 4.2170 -0.2352 C 0 0 0 0 0 0 2.3739 5.5787 -0.6301 C 0 0 0 0 0 0 3.5333 6.3269 -0.9101 C 0 0 0 0 0 0 4.8014 5.7323 -0.8064 C 0 0 0 0 0 0 4.9064 4.3838 -0.4273 C 0 0 0 0 0 0 3.7475 3.6303 -0.1475 C 0 0 0 0 0 0 3.8937 2.2813 0.2167 C 0 0 0 0 0 0 2.7638 1.4967 0.4868 C 0 0 0 0 0 0 1.4668 2.0548 0.4137 C 0 0 0 0 0 0 0.3305 1.3105 0.6517 O 0 0 0 0 0 0 0.4595 0.0431 1.2773 C 0 0 0 0 0 0 -0.3342 4.1314 2.6180 C 0 0 0 0 0 0 -0.6093 3.6018 3.6975 O 0 0 0 0 0 0 0.6131 5.0818 2.4928 O 0 0 0 0 0 0 1.3758 5.4587 3.6250 C 0 0 0 0 0 0 -4.1788 2.7950 2.0509 H 0 0 0 0 0 0 -2.8047 2.2367 3.0019 H 0 0 0 0 0 0 -3.2578 3.9487 3.0110 H 0 0 0 0 0 0 -0.2752 3.5908 -2.0324 H 0 0 0 0 0 0 -3.5029 2.5025 -2.1220 H 0 0 0 0 0 0 1.4379 6.0983 -0.7408 H 0 0 0 0 0 0 3.4473 7.3621 -1.2074 H 0 0 0 0 0 0 5.6908 6.3068 -1.0217 H 0 0 0 0 0 0 5.8838 3.9291 -0.3552 H 0 0 0 0 0 0 4.8754 1.8351 0.2793 H 0 0 0 0 0 0 2.9205 0.4606 0.7427 H 0 0 0 0 0 0 -0.5331 -0.3362 1.5198 H 0 0 0 0 0 0 0.9360 -0.6807 0.6154 H 0 0 0 0 0 0 1.0225 0.1116 2.2092 H 0 0 0 0 0 0 0.7343 5.8617 4.4097 H 0 0 0 0 0 0 1.9219 4.6036 4.0255 H 0 0 0 0 0 0 2.0992 6.2248 3.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 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 31 1 0 0 0 13 14 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 15 34 1 0 0 0 16 17 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 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00974831 > 4_R_6_3_10_5 > 12.4022 > 6.7954e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00974831-1103 $$$$ ZINC00974832 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.2944 3.1570 2.8590 C 0 0 0 0 0 0 4.4995 3.1929 1.5619 C 0 0 0 0 0 0 3.1952 3.5874 1.4517 C 0 0 0 0 0 0 2.4989 3.5937 0.0707 C 0 0 1 0 0 0 2.3937 4.6569 -0.1107 H 0 0 0 0 0 0 3.3697 3.1222 -1.0035 N 0 0 0 0 0 0 4.6684 2.7613 -0.7312 C 0 0 0 0 0 0 5.2289 2.7918 0.4274 N 0 0 0 0 0 0 5.3610 2.3508 -1.8315 O 0 0 0 0 0 0 1.1198 2.9078 0.0118 C 0 0 0 0 0 0 -0.0325 3.5674 -0.5159 C 0 0 0 0 0 0 0.0086 4.8786 -1.0600 C 0 0 0 0 0 0 -1.1533 5.4969 -1.5599 C 0 0 0 0 0 0 -2.3832 4.8195 -1.5321 C 0 0 0 0 0 0 -2.4466 3.5178 -1.0077 C 0 0 0 0 0 0 -1.2848 2.8941 -0.5075 C 0 0 0 0 0 0 -1.3870 1.5871 -0.0026 C 0 0 0 0 0 0 -0.2506 0.9293 0.4885 C 0 0 0 0 0 0 1.0065 1.5762 0.4985 C 0 0 0 0 0 0 2.1506 0.9552 0.9538 O 0 0 0 0 0 0 2.0277 -0.2404 1.7086 C 0 0 0 0 0 0 2.3826 4.0220 2.6290 C 0 0 0 0 0 0 2.5560 3.6400 3.7889 O 0 0 0 0 0 0 1.3984 4.8747 2.2819 O 0 0 0 0 0 0 0.4788 5.3147 3.2649 C 0 0 0 0 0 0 4.9044 2.3830 3.5206 H 0 0 0 0 0 0 6.3464 2.9380 2.6739 H 0 0 0 0 0 0 5.2409 4.1157 3.3753 H 0 0 0 0 0 0 2.9341 2.9614 -1.8979 H 0 0 0 0 0 0 6.2119 2.1279 -1.4832 H 0 0 0 0 0 0 0.9155 5.4547 -1.1240 H 0 0 0 0 0 0 -1.0985 6.4959 -1.9680 H 0 0 0 0 0 0 -3.2746 5.2944 -1.9160 H 0 0 0 0 0 0 -3.3938 2.9984 -0.9944 H 0 0 0 0 0 0 -2.3378 1.0747 -0.0001 H 0 0 0 0 0 0 -0.3702 -0.0808 0.8477 H 0 0 0 0 0 0 1.6847 -1.0690 1.0883 H 0 0 0 0 0 0 3.0052 -0.5108 2.1078 H 0 0 0 0 0 0 1.3506 -0.1126 2.5544 H 0 0 0 0 0 0 -0.0559 4.4694 3.7000 H 0 0 0 0 0 0 0.9909 5.8522 4.0639 H 0 0 0 0 0 0 -0.2528 5.9853 2.8147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 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 31 1 0 0 0 13 14 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 15 34 1 0 0 0 16 17 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 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00974832 > 4_S_6_3_10_5 > 12.4022 > 0.000138079 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00974832-1104 $$$$ ZINC00983278 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.6015 1.7422 0.8903 C 0 0 0 0 0 0 3.5257 2.1149 0.0432 O 0 0 0 0 0 0 2.3837 1.3403 0.0521 C 0 0 0 0 0 0 2.2427 0.1605 0.8209 C 0 0 0 0 0 0 1.0497 -0.5824 0.7819 C 0 0 0 0 0 0 -0.0428 -0.1623 -0.0104 C 0 0 0 0 0 0 0.1142 1.0055 -0.7941 C 0 0 0 0 0 0 1.3119 1.7631 -0.7651 C 0 0 0 0 0 0 1.5072 2.9108 -1.5066 O 0 0 0 0 0 0 0.4311 3.4069 -2.2874 C 0 0 0 0 0 0 -1.3412 -0.9970 -0.0820 C 0 0 0 0 0 0 -1.2447 -1.9166 -1.3303 C 0 0 0 0 0 0 -2.6024 -1.8653 -2.0310 C 0 0 0 0 0 0 -3.0549 -0.4281 -1.8002 C 0 0 0 0 0 0 -2.6117 -0.1410 -0.3626 C 0 0 0 0 0 0 -1.5920 -1.7740 1.2065 C 0 0 0 0 0 0 -1.8432 -3.1201 1.3605 C 0 0 0 0 0 0 -2.0910 -3.5690 3.0259 S 0 0 0 0 0 0 -1.8644 -1.8872 3.4605 C 0 0 0 0 0 0 -1.6302 -1.0868 2.4287 N 0 0 0 0 0 0 -1.9314 -1.4479 4.7616 N 0 0 0 0 0 0 4.3002 1.7360 1.9387 H 0 0 0 0 0 0 5.0000 0.7633 0.6208 H 0 0 0 0 0 0 5.4088 2.4666 0.7842 H 0 0 0 0 0 0 3.0390 -0.2010 1.4520 H 0 0 0 0 0 0 0.9838 -1.4805 1.3786 H 0 0 0 0 0 0 -0.6974 1.3091 -1.4329 H 0 0 0 0 0 0 -0.4399 3.6315 -1.6702 H 0 0 0 0 0 0 0.7381 4.3332 -2.7727 H 0 0 0 0 0 0 0.1500 2.7024 -3.0711 H 0 0 0 0 0 0 -0.5283 -1.4911 -2.0352 H 0 0 0 0 0 0 -0.8762 -2.9215 -1.1302 H 0 0 0 0 0 0 -3.2971 -2.5590 -1.5548 H 0 0 0 0 0 0 -2.5410 -2.1226 -3.0891 H 0 0 0 0 0 0 -4.1283 -0.2969 -1.9423 H 0 0 0 0 0 0 -2.5432 0.2402 -2.4939 H 0 0 0 0 0 0 -3.4268 -0.4771 0.2812 H 0 0 0 0 0 0 -2.4971 0.9184 -0.1335 H 0 0 0 0 0 0 -1.9017 -3.8807 0.5991 H 0 0 0 0 0 0 -1.9798 -0.4535 4.9211 H 0 0 0 0 0 0 -2.3388 -2.0413 5.4668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00983278 > 14.7726 > 8.379e-05 > 1 > ZINC00983278-1105 $$$$ ZINC00985077 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.3383 -5.4599 5.8324 C 0 0 0 0 0 0 -0.1880 -5.6160 6.6469 C 0 0 0 0 0 0 0.9128 -4.7371 6.5222 C 0 0 0 0 0 0 0.8194 -3.7117 5.5656 C 0 0 0 0 0 0 -0.3063 -3.5552 4.7652 C 0 0 0 0 0 0 -1.4096 -4.4201 4.8762 C 0 0 0 0 0 0 -0.0707 -2.4117 3.8986 C 0 0 0 0 0 0 -0.8840 -1.9463 3.0107 N 0 0 0 0 0 0 -0.5083 -0.8633 2.2798 N 0 0 0 0 0 0 -1.2623 -0.2874 1.3351 C 0 0 0 0 0 0 -2.3831 -0.6983 1.0345 O 0 0 0 0 0 0 -0.6476 0.9322 0.6231 C 0 0 1 0 0 0 0.3767 1.0597 0.9768 H 0 0 0 0 0 0 -0.6619 0.8178 -0.9220 C 0 0 0 0 0 0 -1.3863 2.1039 -1.3659 C 0 0 2 0 0 0 -1.7569 2.0655 -2.3911 H 0 0 0 0 0 0 -0.4928 3.3246 -1.0734 C 0 0 0 0 0 0 -0.5642 3.4393 0.4622 C 0 0 0 0 0 0 -1.4509 2.2389 0.8470 C 0 0 1 0 0 0 -1.8940 2.3224 1.8408 H 0 0 0 0 0 0 -2.4626 2.2409 -0.2983 C 0 0 0 0 0 0 1.2930 -1.9248 4.2733 C 0 0 0 0 0 0 1.8826 -0.9641 3.7758 O 0 0 0 0 0 0 1.7576 -2.7204 5.2464 N 0 0 0 0 0 0 -2.1698 -6.1418 5.9425 H 0 0 0 0 0 0 -0.1524 -6.4169 7.3720 H 0 0 0 0 0 0 1.7902 -4.8544 7.1418 H 0 0 0 0 0 0 -2.2801 -4.2893 4.2487 H 0 0 0 0 0 0 0.4147 -0.4984 2.5024 H 0 0 0 0 0 0 -1.2130 -0.0615 -1.2615 H 0 0 0 0 0 0 0.3438 0.7490 -1.3374 H 0 0 0 0 0 0 0.5269 3.1855 -1.4349 H 0 0 0 0 0 0 -0.8937 4.2234 -1.5442 H 0 0 0 0 0 0 -1.0374 4.3780 0.7542 H 0 0 0 0 0 0 0.4196 3.4048 0.9319 H 0 0 0 0 0 0 -3.0327 3.1688 -0.3728 H 0 0 0 0 0 0 -3.1605 1.4022 -0.2762 H 0 0 0 0 0 0 2.6569 -2.6254 5.6923 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 24 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 2 0 0 0 7 22 1 0 0 0 8 9 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 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 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 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC00985077 > 12_S_10_19_14_13 > 15_R_14_21_17_16 > 19_S_12_21_18_20 > 84.3939 > 0.000120104 > 1 > 12_S_10_19_14_13 > 15_R_14_21_17_16 > 19_S_12_21_18_20 > 12_S_10_19_14_13 > 15_R_14_21_17_16 > 19_S_12_21_18_20 > ZINC00985077-1106 $$$$ ZINC00991276 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.9969 12.1899 -1.1897 C 0 0 0 0 0 0 0.3121 11.6778 0.0927 C 0 0 0 0 0 0 -1.1648 12.1263 0.0475 C 0 0 0 0 0 0 0.9653 12.3404 1.3216 C 0 0 0 0 0 0 0.4726 10.1495 0.1867 C 0 0 0 0 0 0 1.7703 9.5877 0.2379 C 0 0 0 0 0 0 1.9565 8.1951 0.3270 C 0 0 0 0 0 0 0.8426 7.3309 0.3798 C 0 0 0 0 0 0 -0.4531 7.8771 0.3132 C 0 0 0 0 0 0 -0.6382 9.2705 0.2231 C 0 0 0 0 0 0 0.9935 5.9669 0.4340 O 0 0 0 0 0 0 1.5490 5.3735 1.5200 C 0 0 0 0 0 0 1.9341 5.9819 2.5213 O 0 0 0 0 0 0 1.6458 3.8924 1.3790 C 0 0 0 0 0 0 1.2012 3.2172 0.2155 C 0 0 0 0 0 0 1.3106 1.8161 0.1199 C 0 0 0 0 0 0 1.8630 1.0762 1.1816 C 0 0 0 0 0 0 2.3072 1.7377 2.3420 C 0 0 0 0 0 0 2.1991 3.1381 2.4387 C 0 0 0 0 0 0 2.8328 1.0360 3.3538 N 0 0 0 0 0 0 0.5680 11.7225 -2.0769 H 0 0 0 0 0 0 0.8820 13.2687 -1.2998 H 0 0 0 0 0 0 2.0665 11.9811 -1.1970 H 0 0 0 0 0 0 -1.7064 11.8209 0.9437 H 0 0 0 0 0 0 -1.2470 13.2118 -0.0175 H 0 0 0 0 0 0 -1.6844 11.7170 -0.8197 H 0 0 0 0 0 0 2.0341 12.1354 1.3810 H 0 0 0 0 0 0 0.8493 13.4244 1.2998 H 0 0 0 0 0 0 0.5138 11.9810 2.2472 H 0 0 0 0 0 0 2.6416 10.2244 0.2094 H 0 0 0 0 0 0 2.9579 7.7916 0.3627 H 0 0 0 0 0 0 -1.3129 7.2238 0.3353 H 0 0 0 0 0 0 -1.6514 9.6379 0.1828 H 0 0 0 0 0 0 0.7737 3.7610 -0.6149 H 0 0 0 0 0 0 0.9707 1.3069 -0.7699 H 0 0 0 0 0 0 1.9419 0.0025 1.0948 H 0 0 0 0 0 0 2.5420 3.6441 3.3305 H 0 0 0 0 0 0 2.8706 0.0275 3.3367 H 0 0 0 0 0 0 3.1078 1.4821 4.2171 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 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 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 20 39 1 0 0 0 M END > ZINC00991276 > 3.87466 > 6.40119e-05 > 1 > ZINC00991276-1107 $$$$ ZINC00994227 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7452 -2.5573 0.0981 C 0 0 0 0 0 0 1.3338 -1.9765 0.0601 C 0 0 0 0 0 0 1.2450 -0.5355 -0.0330 C 0 0 0 0 0 0 0.0607 0.0883 -0.0548 C 0 0 0 0 0 0 -1.1399 -0.6539 0.0219 N 0 0 0 0 0 0 -1.1571 -2.0299 0.0490 C 0 0 0 0 0 0 -2.2520 -2.6144 0.0434 O 0 0 0 0 0 0 0.1784 -2.7123 0.0980 C 0 0 0 0 0 0 0.2092 -4.2050 0.1894 C 0 0 0 0 0 0 1.2125 -4.8978 0.3269 O 0 0 0 0 0 0 -0.9366 -4.8768 0.1099 N 0 0 0 0 0 0 -2.3137 0.0641 -0.0562 N 0 0 0 0 0 0 -3.0583 0.1705 0.9929 C 0 0 0 0 0 0 -4.3203 0.9251 0.9913 C 0 0 0 0 0 0 -4.7914 1.5835 -0.1687 C 0 0 0 0 0 0 -6.0035 2.3012 -0.1392 C 0 0 0 0 0 0 -6.7550 2.3670 1.0494 C 0 0 0 0 0 0 -6.2939 1.7140 2.2082 C 0 0 0 0 0 0 -5.0817 0.9963 2.1786 C 0 0 0 0 0 0 -0.0468 1.6073 -0.1582 C 0 0 0 0 0 0 3.5067 -1.7809 0.0236 H 0 0 0 0 0 0 2.9189 -3.0920 1.0327 H 0 0 0 0 0 0 2.9046 -3.2459 -0.7327 H 0 0 0 0 0 0 2.1503 0.0518 -0.0927 H 0 0 0 0 0 0 -1.7995 -4.3425 0.0187 H 0 0 0 0 0 0 -0.9235 -5.8812 0.1654 H 0 0 0 0 0 0 -2.7530 -0.3115 1.9231 H 0 0 0 0 0 0 -4.2267 1.5409 -1.0894 H 0 0 0 0 0 0 -6.3561 2.8001 -1.0304 H 0 0 0 0 0 0 -7.6852 2.9169 1.0714 H 0 0 0 0 0 0 -6.8708 1.7627 3.1205 H 0 0 0 0 0 0 -4.7413 0.4989 3.0755 H 0 0 0 0 0 0 0.9381 2.0695 -0.2283 H 0 0 0 0 0 0 -0.6093 1.8963 -1.0469 H 0 0 0 0 0 0 -0.5443 2.0214 0.7193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00994227 > 47.6732 > 0.00011785 > 1 > ZINC00994227-1108 $$$$ ZINC01016455 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 5.0046 -1.7003 1.0003 C 0 0 0 0 0 0 4.0170 -1.1331 1.8234 C 0 0 0 0 0 0 4.2544 0.1317 2.3941 C 0 0 0 0 0 0 5.4887 0.7594 2.1307 C 0 0 0 0 0 0 6.4376 0.2196 1.3414 N 0 0 0 0 0 0 6.1956 -0.9848 0.7904 C 0 0 0 0 0 0 3.2334 0.7834 3.3089 C 0 0 0 0 0 0 1.9313 0.9660 2.6893 N 0 0 0 0 0 0 0.8198 1.4373 3.2805 C 0 0 0 0 0 0 -0.3591 1.6887 2.5439 C 0 0 0 0 0 0 -0.7301 1.5605 1.1502 C 0 0 0 0 0 0 -2.0110 1.9337 0.9333 C 0 0 0 0 0 0 -2.8859 2.4737 2.3296 S 0 0 0 0 0 0 -1.4524 2.1850 3.3266 C 0 0 0 0 0 0 -1.4309 2.4190 4.6679 N 0 0 0 0 0 0 -0.2486 2.1308 5.2054 C 0 0 0 0 0 0 0.8472 1.6671 4.6066 N 0 0 0 0 0 0 -2.4408 1.8243 -0.4744 C 0 0 0 0 0 0 -1.1293 1.4247 -1.2008 C 0 0 0 0 0 0 -0.0646 1.1242 -0.1079 C 0 0 0 0 0 0 4.8581 -2.6670 0.5423 H 0 0 0 0 0 0 3.0920 -1.6581 2.0136 H 0 0 0 0 0 0 5.7200 1.7234 2.5596 H 0 0 0 0 0 0 6.9762 -1.3921 0.1649 H 0 0 0 0 0 0 3.6018 1.7536 3.6468 H 0 0 0 0 0 0 3.1211 0.1666 4.2023 H 0 0 0 0 0 0 1.8800 0.8793 1.6868 H 0 0 0 0 0 0 -0.1658 2.2951 6.2697 H 0 0 0 0 0 0 -2.8445 2.7671 -0.8452 H 0 0 0 0 0 0 -3.2057 1.0543 -0.5800 H 0 0 0 0 0 0 -0.7891 2.2679 -1.8034 H 0 0 0 0 0 0 -1.2729 0.5848 -1.8813 H 0 0 0 0 0 0 0.1692 0.0591 -0.0756 H 0 0 0 0 0 0 0.8618 1.6696 -0.2933 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01016455 > -44.3173 > 0.000110701 > 1 > ZINC01016455-1109 $$$$ ZINC01017493 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.6515 4.3319 5.2913 C 0 0 0 0 0 0 -5.8616 3.2287 4.6104 C 0 0 0 0 0 0 -5.0195 3.5522 3.5249 C 0 0 0 0 0 0 -4.2885 2.5308 2.8963 C 0 0 0 0 0 0 -4.3697 1.1748 3.3222 C 0 0 0 0 0 0 -5.2162 0.8704 4.4066 C 0 0 0 0 0 0 -5.9606 1.8844 5.0520 C 0 0 0 0 0 0 -6.8601 1.5136 6.2175 C 0 0 0 0 0 0 -3.5597 0.3531 2.5532 N 0 0 0 0 0 0 -3.0045 1.2105 1.6931 C 0 0 0 0 0 0 -3.3987 2.4896 1.8392 N 0 0 0 0 0 0 -3.0415 3.2386 1.2598 H 0 0 0 0 0 0 -2.0397 0.8023 0.6148 C 0 0 0 0 0 0 -0.9198 1.8022 0.3469 C 0 0 0 0 0 0 0.3785 1.5899 0.8511 C 0 0 0 0 0 0 1.3744 2.5431 0.5795 C 0 0 0 0 0 0 1.0374 3.6644 -0.1948 C 0 0 0 0 0 0 -0.2827 3.7933 -0.6621 C 0 0 0 0 0 0 -1.2453 2.8863 -0.3956 N 0 0 0 0 0 0 -0.6962 4.9850 -1.5087 C 0 0 0 0 0 0 -0.1187 6.2036 -1.0785 O 0 0 0 0 0 0 -7.7213 4.1334 5.2223 H 0 0 0 0 0 0 -6.3789 4.4018 6.3445 H 0 0 0 0 0 0 -6.4619 5.3024 4.8325 H 0 0 0 0 0 0 -4.9320 4.5693 3.1769 H 0 0 0 0 0 0 -5.2779 -0.1564 4.7285 H 0 0 0 0 0 0 -7.8958 1.7739 5.9983 H 0 0 0 0 0 0 -6.8224 0.4445 6.4278 H 0 0 0 0 0 0 -6.5528 2.0420 7.1201 H 0 0 0 0 0 0 -2.6006 0.6417 -0.3060 H 0 0 0 0 0 0 -1.6063 -0.1624 0.8800 H 0 0 0 0 0 0 0.6068 0.7180 1.4472 H 0 0 0 0 0 0 2.3781 2.4164 0.9582 H 0 0 0 0 0 0 1.7721 4.4234 -0.4218 H 0 0 0 0 0 0 -0.4052 4.7944 -2.5421 H 0 0 0 0 0 0 -1.7823 5.0876 -1.4960 H 0 0 0 0 0 0 -0.4446 6.8964 -1.6299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01017493 > -14.001 > 0.000163869 > 1 > ZINC01017493-1110 $$$$ ZINC01027997 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.8142 2.5279 2.7270 C 0 0 0 0 0 0 2.7442 1.4617 2.4493 C 0 0 0 0 0 0 2.5350 1.2448 0.9432 C 0 0 0 0 0 0 1.4343 1.7901 3.1524 C 0 0 0 0 0 0 0.7153 2.9595 2.8266 C 0 0 0 0 0 0 -0.4954 3.2566 3.4823 C 0 0 0 0 0 0 -1.0162 2.3891 4.4670 C 0 0 0 0 0 0 -0.2829 1.2263 4.7987 C 0 0 0 0 0 0 0.9281 0.9263 4.1452 C 0 0 0 0 0 0 -2.2908 2.7526 5.1423 C 0 0 0 0 0 0 -3.2379 2.0099 5.5672 N 0 0 0 0 0 0 -3.2805 0.6364 5.3210 C 0 0 0 0 0 0 -3.3289 0.1171 4.0072 C 0 0 0 0 0 0 -3.3791 -1.2741 3.7916 C 0 0 0 0 0 0 -3.3857 -2.1675 4.8877 C 0 0 0 0 0 0 -3.3780 -1.6442 6.1982 C 0 0 0 0 0 0 -3.3278 -0.2529 6.4130 C 0 0 0 0 0 0 -3.4473 -3.6521 4.6786 C 0 0 0 0 0 0 -3.9885 -4.4045 5.4795 O 0 0 0 0 0 0 -2.8127 -4.1179 3.6108 N 0 0 0 0 0 0 3.5250 3.5033 2.3355 H 0 0 0 0 0 0 3.9843 2.6383 3.7986 H 0 0 0 0 0 0 4.7664 2.2578 2.2697 H 0 0 0 0 0 0 3.1148 0.5212 2.8603 H 0 0 0 0 0 0 1.8064 0.4541 0.7615 H 0 0 0 0 0 0 2.1737 2.1478 0.4509 H 0 0 0 0 0 0 3.4653 0.9529 0.4554 H 0 0 0 0 0 0 1.0908 3.6353 2.0721 H 0 0 0 0 0 0 -1.0297 4.1579 3.2175 H 0 0 0 0 0 0 -0.6439 0.5564 5.5656 H 0 0 0 0 0 0 1.4660 0.0297 4.4168 H 0 0 0 0 0 0 -2.4127 3.8297 5.2843 H 0 0 0 0 0 0 -3.3294 0.7864 3.1592 H 0 0 0 0 0 0 -3.4289 -1.6441 2.7787 H 0 0 0 0 0 0 -3.4130 -2.3158 7.0446 H 0 0 0 0 0 0 -3.3234 0.1321 7.4225 H 0 0 0 0 0 0 -2.3205 -3.4816 3.0078 H 0 0 0 0 0 0 -2.8110 -5.1131 3.4622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01027997 > -10.2044 > 8.90487e-05 > 1 > ZINC01027997-1111 $$$$ ZINC01036277 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.9492 5.3594 2.6993 C 0 0 0 0 0 0 -6.6254 4.8799 3.2578 C 0 0 0 0 0 0 -6.5874 3.7783 4.1381 C 0 0 0 0 0 0 -5.3571 3.3294 4.6558 C 0 0 0 0 0 0 -4.1627 3.9781 4.2885 C 0 0 0 0 0 0 -4.1957 5.0802 3.4132 C 0 0 0 0 0 0 -5.4266 5.5300 2.8966 C 0 0 0 0 0 0 -2.6226 3.4040 4.9200 S 0 0 0 0 0 0 -2.1169 2.3398 3.6000 C 0 0 0 0 0 0 -1.2366 2.8682 2.6342 C 0 0 0 0 0 0 -0.8250 2.0874 1.5380 C 0 0 0 0 0 0 -1.2974 0.7682 1.3928 C 0 0 0 0 0 0 -2.1754 0.2379 2.3624 C 0 0 0 0 0 0 -2.5869 1.0058 3.4738 C 0 0 0 0 0 0 -3.4992 0.3930 4.4520 N 0 3 0 0 0 0 -4.5224 -0.1289 4.0204 O 0 0 0 0 0 0 -3.1752 0.3909 5.6347 O 0 5 0 0 0 0 -0.8505 -0.0708 0.2077 C 0 0 0 0 0 0 -1.8230 -1.0081 -0.2057 O 0 0 0 0 0 0 -7.9185 6.4279 2.4838 H 0 0 0 0 0 0 -8.1820 4.8287 1.7759 H 0 0 0 0 0 0 -8.7575 5.1837 3.4097 H 0 0 0 0 0 0 -7.4991 3.2720 4.4209 H 0 0 0 0 0 0 -5.3330 2.4880 5.3333 H 0 0 0 0 0 0 -3.2788 5.5789 3.1364 H 0 0 0 0 0 0 -5.4451 6.3744 2.2229 H 0 0 0 0 0 0 -0.8797 3.8830 2.7338 H 0 0 0 0 0 0 -0.1506 2.5087 0.8064 H 0 0 0 0 0 0 -2.5432 -0.7732 2.2593 H 0 0 0 0 0 0 0.0657 -0.5989 0.4753 H 0 0 0 0 0 0 -0.6131 0.5803 -0.6349 H 0 0 0 0 0 0 -1.4922 -1.4837 -0.9530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC01036277 > 18.7543 > 9.19369e-05 > 1 > ZINC01036277-1112 $$$$ ZINC01040987 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0107 10.3713 -1.0719 C 0 0 0 0 0 0 -1.2921 9.7076 -0.6012 C 0 0 0 0 0 0 -2.5003 10.5911 -0.9539 C 0 0 0 0 0 0 -1.4161 8.2828 -1.1839 C 0 0 0 0 0 0 -2.6147 7.4634 -0.6563 C 0 0 1 0 0 0 -3.5677 7.8862 -0.9752 H 0 0 0 0 0 0 -2.5538 6.0039 -1.0719 C 0 0 0 0 0 0 -2.5256 5.6249 -2.2418 O 0 0 0 0 0 0 -2.5285 5.2514 0.0323 N 0 0 0 0 0 0 -2.5577 6.0055 1.1420 C 0 0 0 0 0 0 -2.5537 5.6125 2.3043 O 0 0 0 0 0 0 -2.5932 7.2908 0.7835 N 0 0 0 0 0 0 -2.4586 3.8332 0.0299 C 0 0 0 0 0 0 -3.6654 3.0998 -0.0086 C 0 0 0 0 0 0 -3.6445 1.6937 -0.0116 C 0 0 0 0 0 0 -2.4169 1.0083 0.0234 C 0 0 0 0 0 0 -1.2045 1.7264 0.0608 C 0 0 0 0 0 0 -1.2142 3.1469 0.0641 C 0 0 0 0 0 0 0.0211 3.8382 0.1002 C 0 0 0 0 0 0 1.2385 3.1314 0.1336 C 0 0 0 0 0 0 1.2377 1.7247 0.1309 C 0 0 0 0 0 0 0.0182 1.0238 0.0944 C 0 0 0 0 0 0 0.0318 10.4841 -2.1566 H 0 0 0 0 0 0 0.1302 11.3630 -0.6339 H 0 0 0 0 0 0 0.8822 9.7826 -0.7832 H 0 0 0 0 0 0 -1.2356 9.6345 0.4857 H 0 0 0 0 0 0 -3.4264 10.1965 -0.5362 H 0 0 0 0 0 0 -2.3775 11.5998 -0.5577 H 0 0 0 0 0 0 -2.6302 10.6755 -2.0335 H 0 0 0 0 0 0 -0.4939 7.7347 -0.9805 H 0 0 0 0 0 0 -1.4828 8.3418 -2.2720 H 0 0 0 0 0 0 -2.6277 8.0481 1.4464 H 0 0 0 0 0 0 -4.6146 3.6148 -0.0360 H 0 0 0 0 0 0 -4.5715 1.1400 -0.0409 H 0 0 0 0 0 0 -2.4108 -0.0720 0.0208 H 0 0 0 0 0 0 0.0540 4.9165 0.1029 H 0 0 0 0 0 0 2.1745 3.6702 0.1613 H 0 0 0 0 0 0 2.1720 1.1828 0.1565 H 0 0 0 0 0 0 0.0264 -0.0564 0.0921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 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 22 1 0 0 0 17 18 1 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 39 1 0 0 0 M END > ZINC01040987 > 5_S_12_7_4_6 > 25.9039 > 0.000144953 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC01040987-1113 $$$$ ZINC01040988 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3991 -0.4604 1.2998 C 0 0 0 0 0 0 2.2693 1.0630 1.1352 C 0 0 0 0 0 0 3.6589 1.7160 1.0910 C 0 0 0 0 0 0 1.4478 1.4510 -0.1137 C 0 0 0 0 0 0 -0.0213 0.9736 -0.1033 C 0 0 2 0 0 0 -0.0958 -0.1130 -0.1530 H 0 0 0 0 0 0 -0.8416 1.5807 -1.2282 C 0 0 0 0 0 0 -0.5744 1.4458 -2.4213 O 0 0 0 0 0 0 -1.8556 2.2645 -0.6895 N 0 0 0 0 0 0 -1.8295 2.2081 0.6511 C 0 0 0 0 0 0 -2.6252 2.7246 1.4293 O 0 0 0 0 0 0 -0.7743 1.4820 1.0270 N 0 0 0 0 0 0 -2.8258 2.9779 -1.4418 C 0 0 0 0 0 0 -3.9858 2.2925 -1.8663 C 0 0 0 0 0 0 -4.9738 2.9589 -2.6130 C 0 0 0 0 0 0 -4.8105 4.3164 -2.9423 C 0 0 0 0 0 0 -3.6578 5.0134 -2.5269 C 0 0 0 0 0 0 -2.6537 4.3498 -1.7724 C 0 0 0 0 0 0 -1.5070 5.0779 -1.3720 C 0 0 0 0 0 0 -1.3638 6.4363 -1.7142 C 0 0 0 0 0 0 -2.3640 7.0848 -2.4609 C 0 0 0 0 0 0 -3.5088 6.3743 -2.8665 C 0 0 0 0 0 0 3.0070 -0.7104 2.1702 H 0 0 0 0 0 0 1.4292 -0.9366 1.4425 H 0 0 0 0 0 0 2.8700 -0.9165 0.4281 H 0 0 0 0 0 0 1.7634 1.4543 2.0188 H 0 0 0 0 0 0 3.5845 2.8022 1.0270 H 0 0 0 0 0 0 4.2341 1.4830 1.9878 H 0 0 0 0 0 0 4.2341 1.3722 0.2304 H 0 0 0 0 0 0 1.9387 1.0573 -1.0059 H 0 0 0 0 0 0 1.4679 2.5366 -0.2284 H 0 0 0 0 0 0 -0.5497 1.2922 1.9902 H 0 0 0 0 0 0 -4.1226 1.2496 -1.6199 H 0 0 0 0 0 0 -5.8581 2.4279 -2.9337 H 0 0 0 0 0 0 -5.5748 4.8200 -3.5163 H 0 0 0 0 0 0 -0.7230 4.6080 -0.7990 H 0 0 0 0 0 0 -0.4845 6.9812 -1.4026 H 0 0 0 0 0 0 -2.2538 8.1271 -2.7232 H 0 0 0 0 0 0 -4.2720 6.8796 -3.4401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 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 22 1 0 0 0 17 18 1 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 39 1 0 0 0 M END > ZINC01040988 > 5_R_12_7_4_6 > 25.9039 > 7.29196e-05 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC01040988-1114 $$$$ ZINC01041069 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.8523 -1.1003 -1.0757 C 0 0 0 0 0 0 -3.4339 -1.6133 -0.7767 C 0 0 0 0 0 0 -2.5290 -0.5830 -0.0573 C 0 0 1 0 0 0 -2.6048 0.3284 -0.6448 H 0 0 0 0 0 0 -3.0094 -0.3256 1.3847 C 0 0 0 0 0 0 -1.0470 -0.9635 -0.0634 C 0 0 0 0 0 0 -0.5880 -2.2956 -0.1673 C 0 0 0 0 0 0 0.7715 -2.6094 -0.1620 C 0 0 0 0 0 0 1.7452 -1.7058 -0.0532 N 0 0 0 0 0 0 1.3338 -0.4217 0.0742 C 0 0 0 0 0 0 -0.0290 -0.0061 0.0856 N 0 0 0 0 0 0 -0.0629 1.3623 0.2456 C 0 0 0 0 0 0 -1.0680 2.3512 0.3454 C 0 0 0 0 0 0 -0.7155 3.7077 0.5068 C 0 0 0 0 0 0 0.6482 4.0790 0.5691 C 0 0 0 0 0 0 1.6448 3.0858 0.4728 C 0 0 0 0 0 0 1.3067 1.7260 0.3130 C 0 0 0 0 0 0 2.1426 0.6291 0.2068 N 0 0 0 0 0 0 1.0597 5.5302 0.7411 C 0 0 0 0 0 0 -1.8109 4.7534 0.6139 C 0 0 0 0 0 0 1.1854 -3.8845 -0.2719 N 0 0 0 0 0 0 -5.4152 -0.9039 -0.1630 H 0 0 0 0 0 0 -4.8283 -0.1793 -1.6597 H 0 0 0 0 0 0 -5.4164 -1.8363 -1.6497 H 0 0 0 0 0 0 -2.9759 -1.8767 -1.7318 H 0 0 0 0 0 0 -3.4995 -2.5362 -0.1994 H 0 0 0 0 0 0 -2.9902 -1.2411 1.9761 H 0 0 0 0 0 0 -2.3664 0.3936 1.8931 H 0 0 0 0 0 0 -4.0226 0.0728 1.4115 H 0 0 0 0 0 0 -1.3021 -3.0970 -0.2549 H 0 0 0 0 0 0 -2.1144 2.1069 0.3130 H 0 0 0 0 0 0 2.6898 3.3506 0.5213 H 0 0 0 0 0 0 0.6850 6.1340 -0.0854 H 0 0 0 0 0 0 0.6644 5.9311 1.6745 H 0 0 0 0 0 0 2.1447 5.6346 0.7658 H 0 0 0 0 0 0 -1.7213 5.4818 -0.1922 H 0 0 0 0 0 0 -2.8019 4.3043 0.5497 H 0 0 0 0 0 0 -1.7432 5.2787 1.5666 H 0 0 0 0 0 0 2.1788 -4.0739 -0.2529 H 0 0 0 0 0 0 0.5692 -4.6791 -0.3400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 18 2 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 31 1 0 0 0 14 15 1 0 0 0 14 20 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 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC01041069 > 3_R_6_2_5_4 > -12.8612 > 4.05223e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01041069-1115 $$$$ ZINC01041069 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8037 -1.0300 -1.1111 C 0 0 0 0 0 0 -3.4133 -1.5943 -0.7809 C 0 0 0 0 0 0 -2.4903 -0.5922 -0.0469 C 0 0 1 0 0 0 -2.5640 0.3182 -0.6357 H 0 0 0 0 0 0 -2.9746 -0.3487 1.3946 C 0 0 0 0 0 0 -1.0136 -0.9990 -0.0432 C 0 0 0 0 0 0 -0.6580 -2.3567 -0.1478 C 0 0 0 0 0 0 0.7118 -2.6396 -0.1442 C 0 0 0 0 0 0 1.6538 -1.6837 -0.0428 N 0 0 0 0 0 0 1.2780 -0.3998 0.0764 C 0 0 0 0 0 0 -0.0038 -0.0103 0.0942 N 0 0 0 0 0 0 0.0064 1.3782 0.2536 C 0 0 0 0 0 0 -1.0332 2.3081 0.3636 C 0 0 0 0 0 0 -0.6924 3.6724 0.5142 C 0 0 0 0 0 0 0.6606 4.0901 0.5561 C 0 0 0 0 0 0 1.7069 3.1496 0.4548 C 0 0 0 0 0 0 1.3394 1.8167 0.3092 C 0 0 0 0 0 0 1.0113 5.5612 0.7169 C 0 0 0 0 0 0 -1.8139 4.6928 0.6349 C 0 0 0 0 0 0 1.1574 -3.8971 -0.2454 N 0 0 0 0 0 0 -5.3767 -0.8046 -0.2117 H 0 0 0 0 0 0 -4.7363 -0.1180 -1.7052 H 0 0 0 0 0 0 -5.3844 -1.7513 -1.6875 H 0 0 0 0 0 0 -2.9515 -1.8801 -1.7275 H 0 0 0 0 0 0 -3.5313 -2.5115 -0.2023 H 0 0 0 0 0 0 -2.9784 -1.2765 1.9679 H 0 0 0 0 0 0 -2.3361 0.3523 1.9308 H 0 0 0 0 0 0 -3.9866 0.0551 1.4190 H 0 0 0 0 0 0 -1.3876 -3.1490 -0.2270 H 0 0 0 0 0 0 -2.0752 2.0402 0.3538 H 0 0 0 0 0 0 2.7421 3.4587 0.4919 H 0 0 0 0 0 0 0.5993 6.1481 -0.1049 H 0 0 0 0 0 0 0.6113 5.9531 1.6528 H 0 0 0 0 0 0 2.0899 5.7220 0.7272 H 0 0 0 0 0 0 -1.7597 5.4228 -0.1736 H 0 0 0 0 0 0 -2.7974 4.2239 0.5879 H 0 0 0 0 0 0 -1.7497 5.2259 1.5842 H 0 0 0 0 0 0 2.1463 -4.1070 -0.2450 H 0 0 0 0 0 0 0.5389 -4.6928 -0.3268 H 0 0 0 0 0 0 2.0970 0.6463 0.1931 N 0 3 0 0 0 0 3.1047 0.5664 0.1975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 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 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 40 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC01041069 > 3_R_6_2_5_4 > 34.9904 > 9.39166e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01041069-1116 $$$$ ZINC01041070 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.6273 1.9653 -0.9370 C 0 0 0 0 0 0 7.0282 0.5837 -0.6260 C 0 0 0 0 0 0 5.5679 0.6302 -0.1127 C 0 0 2 0 0 0 5.0293 1.2461 -0.8285 H 0 0 0 0 0 0 5.4877 1.2582 1.2928 C 0 0 0 0 0 0 4.8729 -0.7328 -0.1260 C 0 0 0 0 0 0 5.5687 -1.9597 -0.0456 C 0 0 0 0 0 0 4.9035 -3.1862 -0.0523 C 0 0 0 0 0 0 3.5791 -3.3161 -0.1256 N 0 0 0 0 0 0 2.8840 -2.1548 -0.1776 C 0 0 0 0 0 0 3.4738 -0.8578 -0.1698 N 0 0 0 0 0 0 2.4630 0.0777 -0.2191 C 0 0 0 0 0 0 2.3811 1.4888 -0.2272 C 0 0 0 0 0 0 1.1242 2.1264 -0.2904 C 0 0 0 0 0 0 -0.0577 1.3509 -0.3456 C 0 0 0 0 0 0 0.0324 -0.0565 -0.3330 C 0 0 0 0 0 0 1.2821 -0.7070 -0.2684 C 0 0 0 0 0 0 1.5562 -2.0625 -0.2427 N 0 0 0 0 0 0 -1.4249 2.0072 -0.4152 C 0 0 0 0 0 0 1.0588 3.6432 -0.2959 C 0 0 0 0 0 0 5.5878 -4.3422 0.0155 N 0 0 0 0 0 0 7.0154 2.5127 -1.6552 H 0 0 0 0 0 0 7.7223 2.5790 -0.0411 H 0 0 0 0 0 0 8.6248 1.8661 -1.3666 H 0 0 0 0 0 0 7.6699 0.0658 0.0877 H 0 0 0 0 0 0 7.0578 0.0018 -1.5489 H 0 0 0 0 0 0 4.4600 1.2826 1.6567 H 0 0 0 0 0 0 6.0660 0.6825 2.0156 H 0 0 0 0 0 0 5.8576 2.2824 1.3031 H 0 0 0 0 0 0 6.6436 -1.9562 0.0216 H 0 0 0 0 0 0 3.2558 2.1117 -0.1758 H 0 0 0 0 0 0 -0.8588 -0.6638 -0.3715 H 0 0 0 0 0 0 -1.5942 2.6309 0.4625 H 0 0 0 0 0 0 -1.5051 2.6290 -1.3069 H 0 0 0 0 0 0 -2.2207 1.2629 -0.4546 H 0 0 0 0 0 0 0.4897 4.0024 0.5616 H 0 0 0 0 0 0 2.0528 4.0877 -0.2471 H 0 0 0 0 0 0 0.5777 3.9997 -1.2068 H 0 0 0 0 0 0 5.0701 -5.2112 0.0194 H 0 0 0 0 0 0 6.5903 -4.4064 0.0965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 18 2 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 31 1 0 0 0 14 15 1 0 0 0 14 20 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 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC01041070 > 3_S_6_2_5_4 > -12.8612 > 4.88542e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01041070-1117 $$$$ ZINC01041070 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.5485 1.9725 -0.9837 C 0 0 0 0 0 0 7.0012 0.5804 -0.6328 C 0 0 0 0 0 0 5.5477 0.5959 -0.1018 C 0 0 2 0 0 0 5.0088 1.2092 -0.8190 H 0 0 0 0 0 0 5.4801 1.2177 1.3055 C 0 0 0 0 0 0 4.8741 -0.7798 -0.1011 C 0 0 0 0 0 0 5.6570 -1.9460 -0.0126 C 0 0 0 0 0 0 4.9625 -3.1600 -0.0262 C 0 0 0 0 0 0 3.6213 -3.2322 -0.1136 N 0 0 0 0 0 0 2.9042 -2.0984 -0.1756 C 0 0 0 0 0 0 3.4590 -0.8790 -0.1610 N 0 0 0 0 0 0 2.4044 0.0366 -0.2161 C 0 0 0 0 0 0 2.3874 1.4356 -0.2038 C 0 0 0 0 0 0 1.1340 2.0864 -0.2785 C 0 0 0 0 0 0 -0.0722 1.3480 -0.3606 C 0 0 0 0 0 0 -0.0530 -0.0623 -0.3631 C 0 0 0 0 0 0 1.1940 -0.6722 -0.2870 C 0 0 0 0 0 0 -1.4124 2.0623 -0.4421 C 0 0 0 0 0 0 1.1026 3.6071 -0.2659 C 0 0 0 0 0 0 5.6116 -4.3277 0.0462 N 0 0 0 0 0 0 6.9162 2.4806 -1.7125 H 0 0 0 0 0 0 7.6306 2.6120 -0.1049 H 0 0 0 0 0 0 8.5465 1.8952 -1.4170 H 0 0 0 0 0 0 7.6729 0.1057 0.0837 H 0 0 0 0 0 0 7.0438 -0.0187 -1.5441 H 0 0 0 0 0 0 4.4648 1.2355 1.6996 H 0 0 0 0 0 0 6.0852 0.6500 2.0134 H 0 0 0 0 0 0 5.8456 2.2444 1.3124 H 0 0 0 0 0 0 6.7341 -1.9242 0.0623 H 0 0 0 0 0 0 3.2734 2.0412 -0.1267 H 0 0 0 0 0 0 -0.9688 -0.6340 -0.4193 H 0 0 0 0 0 0 -1.5724 2.6839 0.4397 H 0 0 0 0 0 0 -1.4560 2.7012 -1.3250 H 0 0 0 0 0 0 -2.2435 1.3589 -0.5040 H 0 0 0 0 0 0 0.5304 3.9739 0.5870 H 0 0 0 0 0 0 2.1038 4.0342 -0.1973 H 0 0 0 0 0 0 0.6442 3.9909 -1.1780 H 0 0 0 0 0 0 5.1147 -5.2080 0.0351 H 0 0 0 0 0 0 6.6183 -4.3918 0.1147 H 0 0 0 0 0 0 1.5754 -2.0179 -0.2562 N 0 3 0 0 0 0 0.9695 -2.8266 -0.2841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 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 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 40 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC01041070 > 3_S_6_2_5_4 > 34.9904 > 9.62752e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01041070-1118 $$$$ ZINC01041207 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.0816 2.3879 -0.0488 C 0 0 0 0 0 0 0.1437 1.4991 -0.1758 C 0 0 0 0 0 0 1.3555 2.1668 -0.4638 C 0 0 0 0 0 0 2.5362 1.4518 -0.7144 C 0 0 0 0 0 0 2.5083 0.0525 -0.7027 C 0 0 0 0 0 0 1.3139 -0.6332 -0.4109 C 0 0 0 0 0 0 0.1181 0.0697 -0.0811 C 0 0 0 0 0 0 -1.1348 -0.7951 0.2483 C 0 0 2 0 0 0 -1.5669 -0.9918 -0.7342 H 0 0 0 0 0 0 -2.2780 -0.2138 1.1083 C 0 0 0 0 0 0 -1.8273 0.0421 2.5486 C 0 0 0 0 0 0 -1.3581 -1.2436 3.2658 C 0 0 2 0 0 0 -0.4343 -2.1338 2.3896 C 0 0 2 0 0 0 0.5958 -1.7861 2.4905 H 0 0 0 0 0 0 -0.7802 -2.1824 0.8645 C 0 0 2 0 0 0 -1.6513 -2.8234 0.7198 H 0 0 0 0 0 0 0.3741 -2.8273 0.1287 C 0 0 0 0 0 0 1.3455 -2.0984 -0.4299 C 0 0 0 0 0 0 -0.5827 -3.5406 3.0164 C 0 0 0 0 0 0 -2.0446 -3.6552 3.4749 C 0 0 0 0 0 0 -2.4907 -2.2112 3.6154 C 0 0 0 0 0 0 -3.6150 -1.8722 3.9778 O 0 0 0 0 0 0 -0.6532 -0.8359 4.5794 C 0 0 0 0 0 0 3.7006 2.1050 -0.9936 O 0 0 0 0 0 0 -1.4377 2.4346 0.9790 H 0 0 0 0 0 0 -0.8621 3.4128 -0.3483 H 0 0 0 0 0 0 -1.8744 2.0430 -0.7120 H 0 0 0 0 0 0 1.3726 3.2453 -0.5144 H 0 0 0 0 0 0 3.4129 -0.4956 -0.9216 H 0 0 0 0 0 0 -2.7479 0.6604 0.6745 H 0 0 0 0 0 0 -3.0960 -0.9352 1.1274 H 0 0 0 0 0 0 -2.6422 0.5050 3.1076 H 0 0 0 0 0 0 -1.0156 0.7696 2.5450 H 0 0 0 0 0 0 0.4133 -3.9062 0.0961 H 0 0 0 0 0 0 2.1672 -2.5827 -0.9378 H 0 0 0 0 0 0 -0.3104 -4.3456 2.3344 H 0 0 0 0 0 0 0.0762 -3.6326 3.8808 H 0 0 0 0 0 0 -2.6627 -4.1418 2.7209 H 0 0 0 0 0 0 -2.1455 -4.1950 4.4161 H 0 0 0 0 0 0 0.2553 -0.2670 4.3795 H 0 0 0 0 0 0 -1.3018 -0.2093 5.1934 H 0 0 0 0 0 0 -0.3701 -1.6960 5.1870 H 0 0 0 0 0 0 3.6189 3.0454 -0.9756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 18 1 0 0 0 6 7 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 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01041207 > 8_R_7_15_10_9 > 12_R_21_13_11_23 > 13_S_12_15_19_14 > 15_R_13_8_17_16 > 36.1629 > 0.000108849 > 1 > 8_R_7_15_10_9 > 12_R_21_13_11_23 > 13_S_12_15_19_14 > 15_R_13_8_17_16 > 8_R_7_15_10_9 > 12_R_21_13_11_23 > 13_S_12_15_19_14 > 15_R_13_8_17_16 > ZINC01041207-1119 $$$$ ZINC01042169 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.1610 1.7771 1.2807 C 0 0 0 0 0 0 -1.6527 1.9133 1.5861 C 0 0 0 0 0 0 -0.8704 0.6990 1.0038 C 0 0 2 0 0 0 -1.3741 -0.2572 1.1522 H 0 0 0 0 0 0 0.6036 0.6746 1.4608 C 0 0 0 0 0 0 1.2124 1.8775 0.7184 C 0 0 0 0 0 0 0.0254 2.3984 -0.1270 C 0 0 1 0 0 0 -0.6798 1.0892 -0.4612 C 0 0 0 0 0 0 -1.0347 3.0955 0.7711 C 0 0 2 0 0 0 -1.8041 3.5403 0.1347 H 0 0 0 0 0 0 -0.4527 4.1322 1.6169 N 0 0 0 0 0 0 -0.4211 5.4391 1.3383 C 0 0 0 0 0 0 -0.9206 5.9331 0.3306 O 0 0 0 0 0 0 0.2122 6.3014 2.3904 C 0 0 0 0 0 0 1.3221 5.8450 3.1381 C 0 0 0 0 0 0 1.9129 6.6771 4.1078 C 0 0 0 0 0 0 1.4049 7.9716 4.3299 C 0 0 0 0 0 0 0.3056 8.4533 3.5815 C 0 0 0 0 0 0 -0.2785 7.6074 2.6102 C 0 0 0 0 0 0 -0.2214 9.8148 3.8109 N 0 3 0 0 0 0 -1.1962 10.1781 3.1606 O 0 0 0 0 0 0 0.3379 10.5182 4.6467 O 0 5 0 0 0 0 0.4585 3.2270 -1.3448 C 0 0 0 0 0 0 -1.5238 2.0367 3.1265 C 0 0 0 0 0 0 -3.5863 0.9002 1.7698 H 0 0 0 0 0 0 -3.7120 2.6487 1.6364 H 0 0 0 0 0 0 -3.3731 1.6856 0.2163 H 0 0 0 0 0 0 0.7426 0.7150 2.5396 H 0 0 0 0 0 0 1.0810 -0.2475 1.1251 H 0 0 0 0 0 0 1.6255 2.6243 1.3957 H 0 0 0 0 0 0 2.0303 1.5432 0.0783 H 0 0 0 0 0 0 -0.0523 0.3893 -1.0166 H 0 0 0 0 0 0 -1.6072 1.2268 -1.0172 H 0 0 0 0 0 0 -0.0703 3.8349 2.4978 H 0 0 0 0 0 0 1.7374 4.8624 2.9646 H 0 0 0 0 0 0 2.7616 6.3265 4.6779 H 0 0 0 0 0 0 1.8677 8.6025 5.0755 H 0 0 0 0 0 0 -1.1150 7.9623 2.0232 H 0 0 0 0 0 0 1.1198 2.6584 -1.9986 H 0 0 0 0 0 0 -0.4033 3.5394 -1.9352 H 0 0 0 0 0 0 0.9889 4.1290 -1.0391 H 0 0 0 0 0 0 -0.5066 2.2269 3.4643 H 0 0 0 0 0 0 -2.1381 2.8541 3.5065 H 0 0 0 0 0 0 -1.8618 1.1243 3.6188 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 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01042169 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > 36.5178 > 8.84235e-05 > 1 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > ZINC01042169-1120 $$$$ ZINC01042172 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7906 1.1050 0.5306 C 0 0 0 0 0 0 -0.2964 1.6216 1.5085 C 0 0 0 0 0 0 -1.6812 0.9414 1.2959 C 0 0 2 0 0 0 -1.7423 -0.0649 1.7127 H 0 0 0 0 0 0 -2.1508 1.0088 -0.1728 C 0 0 0 0 0 0 -2.4573 2.5047 -0.3661 C 0 0 0 0 0 0 -2.1916 3.0961 1.0392 C 0 0 1 0 0 0 -2.6506 1.9424 1.9230 C 0 0 0 0 0 0 -0.6689 3.1316 1.3499 C 0 0 2 0 0 0 -0.5109 3.6474 2.3006 H 0 0 0 0 0 0 0.0968 3.8041 0.3057 N 0 0 0 0 0 0 0.4751 5.0861 0.3185 C 0 0 0 0 0 0 0.2469 5.8538 1.2503 O 0 0 0 0 0 0 1.2806 5.5268 -0.8702 C 0 0 0 0 0 0 1.0241 5.0093 -2.1609 C 0 0 0 0 0 0 1.7799 5.4483 -3.2669 C 0 0 0 0 0 0 2.7978 6.4175 -3.1086 C 0 0 0 0 0 0 3.0393 6.9432 -1.8183 C 0 0 0 0 0 0 2.2843 6.5058 -0.7116 C 0 0 0 0 0 0 3.5891 6.8754 -4.2695 N 0 3 0 0 0 0 4.4592 7.7199 -4.0819 O 0 0 0 0 0 0 3.3412 6.3867 -5.3675 O 0 5 0 0 0 0 -2.9142 4.4274 1.2894 C 0 0 0 0 0 0 0.2266 1.3414 2.9350 C 0 0 0 0 0 0 0.9066 0.0240 0.6148 H 0 0 0 0 0 0 1.7610 1.5512 0.7526 H 0 0 0 0 0 0 0.5767 1.3253 -0.5138 H 0 0 0 0 0 0 -3.0642 0.4250 -0.2975 H 0 0 0 0 0 0 -1.4365 0.6156 -0.8938 H 0 0 0 0 0 0 -3.5017 2.6353 -0.6533 H 0 0 0 0 0 0 -1.8539 2.9593 -1.1511 H 0 0 0 0 0 0 -2.4911 2.1215 2.9863 H 0 0 0 0 0 0 -3.6996 1.6768 1.7776 H 0 0 0 0 0 0 0.3872 3.2412 -0.4749 H 0 0 0 0 0 0 0.2387 4.2839 -2.3172 H 0 0 0 0 0 0 1.5713 5.0425 -4.2467 H 0 0 0 0 0 0 3.8060 7.6911 -1.6737 H 0 0 0 0 0 0 2.4754 6.9241 0.2676 H 0 0 0 0 0 0 -2.5680 5.1990 0.6015 H 0 0 0 0 0 0 -3.9917 4.3262 1.1595 H 0 0 0 0 0 0 -2.7346 4.7887 2.3024 H 0 0 0 0 0 0 1.1706 1.8578 3.1136 H 0 0 0 0 0 0 -0.4619 1.6693 3.7127 H 0 0 0 0 0 0 0.4027 0.2765 3.0898 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 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 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 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01042172 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > 40.747 > 0.000114867 > 1 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > 3_R_2_8_5_4 > 7_S_9_8_6_23 > 9_S_11_2_7_10 > ZINC01042172-1121 $$$$ ZINC01052190 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.3468 2.0143 0.2551 C 0 0 0 0 0 0 -8.8731 1.6567 0.3263 C 0 0 0 0 0 0 -8.2386 1.5852 1.5843 C 0 0 0 0 0 0 -6.8741 1.2536 1.6753 C 0 0 0 0 0 0 -6.1298 0.9957 0.5082 C 0 0 0 0 0 0 -6.7638 1.0537 -0.7491 C 0 0 0 0 0 0 -8.1309 1.3871 -0.8485 C 0 0 0 0 0 0 -8.7839 1.4468 -2.2179 C 0 0 0 0 0 0 -4.7074 0.6724 0.6092 C 0 0 0 0 0 0 -4.2348 -0.4763 1.1822 C 0 0 0 0 0 0 -2.5088 -0.5768 1.1186 S 0 0 0 0 0 0 -2.3868 0.9749 0.3094 C 0 0 0 0 0 0 -3.6458 1.5293 0.1273 C 0 0 0 0 0 0 -3.8253 2.8752 -0.5319 C 0 0 0 0 0 0 -3.0162 3.3457 -1.3280 O 0 0 0 0 0 0 -4.8676 3.5996 -0.1430 N 0 0 0 0 0 0 -1.2073 1.5287 -0.0904 N 0 0 0 0 0 0 0.0569 1.1662 0.1844 C 0 0 0 0 0 0 0.3854 0.2433 0.9253 O 0 0 0 0 0 0 1.1394 2.0078 -0.4766 C 0 0 0 0 0 0 -10.9139 1.2046 -0.2047 H 0 0 0 0 0 0 -10.7633 2.1913 1.2470 H 0 0 0 0 0 0 -10.4932 2.9193 -0.3348 H 0 0 0 0 0 0 -8.7963 1.7810 2.4890 H 0 0 0 0 0 0 -6.3968 1.2000 2.6437 H 0 0 0 0 0 0 -6.1892 0.8442 -1.6405 H 0 0 0 0 0 0 -9.5993 0.7261 -2.2834 H 0 0 0 0 0 0 -9.1841 2.4426 -2.4086 H 0 0 0 0 0 0 -8.0712 1.2162 -3.0102 H 0 0 0 0 0 0 -4.8013 -1.2830 1.6234 H 0 0 0 0 0 0 -5.5482 3.1918 0.4816 H 0 0 0 0 0 0 -4.9973 4.5121 -0.5460 H 0 0 0 0 0 0 -1.3138 2.3398 -0.6882 H 0 0 0 0 0 0 2.1279 1.6287 -0.2157 H 0 0 0 0 0 0 1.0383 1.9768 -1.5614 H 0 0 0 0 0 0 1.0731 3.0439 -0.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01052190 > -18.5618 > 5.41944e-05 > 1 > ZINC01052190-1122 $$$$ ZINC01052591 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.0534 -3.5858 -3.3568 C 0 0 0 0 0 0 1.1784 -3.7299 -1.9472 C 0 0 0 0 0 0 1.4378 -2.4826 -1.4515 C 0 0 0 0 0 0 1.4885 -1.5743 -2.4693 O 0 0 0 0 0 0 1.2506 -2.2603 -3.6194 C 0 0 0 0 0 0 1.6793 -1.9611 -0.0658 C 0 0 0 0 0 0 1.4706 -0.5030 0.0537 N 0 0 0 0 0 0 0.1773 -0.0512 0.0638 C 0 0 0 0 0 0 -0.8031 -0.8014 0.1023 O 0 0 0 0 0 0 0.0047 1.4356 0.0490 C 0 0 0 0 0 0 -1.1956 2.2179 0.0629 C 0 0 0 0 0 0 -0.9235 3.5647 0.0270 C 0 0 0 0 0 0 0.7896 3.8924 -0.0253 S 0 0 0 0 0 0 1.1398 2.1891 0.0080 C 0 0 0 0 0 0 2.3707 1.6463 -0.0110 N 0 0 0 0 0 0 3.1775 2.2513 -0.0540 H 0 0 0 0 0 0 2.5741 0.3134 -0.0033 C 0 0 0 0 0 0 3.7298 -0.1046 -0.0391 O 0 0 0 0 0 0 -1.9449 4.6538 0.0216 C 0 0 0 0 0 0 -3.3405 4.1186 -0.3442 C 0 0 0 0 0 0 -3.6480 2.7966 0.3868 C 0 0 0 0 0 0 -2.6096 1.6954 0.0821 C 0 0 0 0 0 0 0.8467 -4.3547 -4.0870 H 0 0 0 0 0 0 1.0875 -4.6353 -1.3649 H 0 0 0 0 0 0 1.2577 -1.6656 -4.5216 H 0 0 0 0 0 0 2.6775 -2.2623 0.2548 H 0 0 0 0 0 0 1.0173 -2.4803 0.6293 H 0 0 0 0 0 0 -1.9782 5.1088 1.0121 H 0 0 0 0 0 0 -1.6531 5.4437 -0.6714 H 0 0 0 0 0 0 -4.1012 4.8694 -0.1279 H 0 0 0 0 0 0 -3.3827 3.9377 -1.4192 H 0 0 0 0 0 0 -3.6458 2.9927 1.4598 H 0 0 0 0 0 0 -4.6505 2.4429 0.1441 H 0 0 0 0 0 0 -2.7167 0.8921 0.8120 H 0 0 0 0 0 0 -2.8371 1.2503 -0.8873 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01052591 > -15.5104 > 0.00011963 > 1 > ZINC01052591-1123 $$$$ ZINC01053687 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.4916 4.5211 1.9533 C 0 0 0 0 0 0 -5.0007 3.2252 2.5620 C 0 0 0 0 0 0 -5.2620 3.1840 3.9482 C 0 0 0 0 0 0 -5.7395 2.0060 4.5513 C 0 0 0 0 0 0 -5.9624 0.8587 3.7698 C 0 0 0 0 0 0 -5.7022 0.8902 2.3874 C 0 0 0 0 0 0 -5.2130 2.0645 1.7726 C 0 0 0 0 0 0 -4.9385 2.0453 0.2705 C 0 0 0 0 0 0 -3.5340 2.2525 -0.0591 N 0 0 0 0 0 0 -2.4117 1.5598 0.3673 C 0 0 0 0 0 0 -1.3554 2.1487 -0.2653 C 0 0 0 0 0 0 -1.8968 3.2057 -1.0551 C 0 0 0 0 0 0 -3.2139 3.2377 -0.9329 N 0 0 0 0 0 0 -1.2314 4.2386 -1.9166 C 0 0 0 0 0 0 -0.0024 1.7720 -0.0784 N 0 0 0 0 0 0 1.0048 1.8110 -1.0210 C 0 0 0 0 0 0 0.9335 2.2151 -2.1792 O 0 0 0 0 0 0 2.1074 1.3098 -0.4612 O 0 0 0 0 0 0 3.2939 1.2331 -1.2325 C 0 0 0 0 0 0 -2.4612 0.4131 1.3235 C 0 0 0 0 0 0 -5.0212 4.7592 1.0309 H 0 0 0 0 0 0 -4.6270 5.3606 2.6351 H 0 0 0 0 0 0 -3.4281 4.4412 1.7269 H 0 0 0 0 0 0 -5.0987 4.0605 4.5586 H 0 0 0 0 0 0 -5.9390 1.9854 5.6129 H 0 0 0 0 0 0 -6.3346 -0.0448 4.2305 H 0 0 0 0 0 0 -5.8791 0.0012 1.7996 H 0 0 0 0 0 0 -5.5451 2.8112 -0.2148 H 0 0 0 0 0 0 -5.2463 1.0939 -0.1632 H 0 0 0 0 0 0 -1.0377 3.8452 -2.9141 H 0 0 0 0 0 0 -1.8536 5.1266 -2.0260 H 0 0 0 0 0 0 -0.2813 4.5550 -1.4879 H 0 0 0 0 0 0 0.2507 1.3163 0.7826 H 0 0 0 0 0 0 3.6050 2.2242 -1.5653 H 0 0 0 0 0 0 4.0990 0.8046 -0.6361 H 0 0 0 0 0 0 3.1459 0.6027 -2.1103 H 0 0 0 0 0 0 -2.6405 0.7678 2.3386 H 0 0 0 0 0 0 -3.2584 -0.2808 1.0587 H 0 0 0 0 0 0 -1.5245 -0.1428 1.3201 H 0 0 0 0 0 0 1 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 20 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 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 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 20 39 1 0 0 0 M END > ZINC01053687 > -20.1059 > 7.56661e-05 > 1 > ZINC01053687-1124 $$$$ ZINC01054102 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.4327 4.5176 1.1057 C 0 0 0 0 0 0 1.4612 3.6305 -0.1446 C 0 0 0 0 0 0 1.3562 2.1661 0.1937 C 0 0 0 0 0 0 0.1465 1.5174 0.3074 C 0 0 0 0 0 0 0.3445 -0.1657 0.7085 S 0 0 0 0 0 0 2.0707 0.0036 0.7277 C 0 0 0 0 0 0 2.4710 1.2859 0.4289 C 0 0 0 0 0 0 3.9170 1.6729 0.4005 C 0 0 0 0 0 0 4.3155 2.7916 0.7202 O 0 0 0 0 0 0 4.7109 0.6894 -0.0490 N 0 0 0 0 0 0 6.1299 0.6365 -0.1467 C 0 0 0 0 0 0 6.8781 1.7968 -0.4627 C 0 0 0 0 0 0 8.2748 1.7342 -0.6101 C 0 0 0 0 0 0 8.9420 0.5072 -0.4614 C 0 0 0 0 0 0 8.2107 -0.6553 -0.1559 C 0 0 0 0 0 0 6.8057 -0.6101 0.0189 C 0 0 0 0 0 0 6.0682 -1.8854 0.3518 C 0 0 0 0 0 0 4.9155 -2.0977 -0.0156 O 0 0 0 0 0 0 6.7033 -2.7450 1.1397 N 0 0 0 0 0 0 -1.2233 2.0863 0.1319 C 0 0 0 0 0 0 1.5085 5.5712 0.8380 H 0 0 0 0 0 0 0.5096 4.3791 1.6682 H 0 0 0 0 0 0 2.2652 4.2836 1.7700 H 0 0 0 0 0 0 2.3710 3.8318 -0.7103 H 0 0 0 0 0 0 0.6485 3.9246 -0.8088 H 0 0 0 0 0 0 2.6798 -0.8571 0.9687 H 0 0 0 0 0 0 4.2342 -0.1848 -0.2303 H 0 0 0 0 0 0 6.3898 2.7495 -0.6093 H 0 0 0 0 0 0 8.8302 2.6290 -0.8513 H 0 0 0 0 0 0 10.0139 0.4575 -0.5906 H 0 0 0 0 0 0 8.7444 -1.5901 -0.0699 H 0 0 0 0 0 0 7.6181 -2.5175 1.4920 H 0 0 0 0 0 0 6.2271 -3.5925 1.4025 H 0 0 0 0 0 0 -1.9901 1.3567 0.3931 H 0 0 0 0 0 0 -1.3663 2.9600 0.7674 H 0 0 0 0 0 0 -1.3873 2.3871 -0.9028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01054102 > -11.7751 > 4.21069e-05 > 1 > ZINC01054102-1125 $$$$ ZINC01054990 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1035 3.3902 2.8792 C 0 0 0 0 0 0 1.2738 3.3854 1.5755 C 0 0 2 0 0 0 0.9862 4.4251 1.4125 H 0 0 0 0 0 0 -0.0315 2.6340 1.8211 C 0 0 0 0 0 0 -0.4755 1.6094 1.0697 C 0 0 0 0 0 0 0.3203 1.1082 -0.1311 C 0 0 2 0 0 0 0.1390 0.0364 -0.1927 H 0 0 0 0 0 0 1.8314 1.3723 0.0561 C 0 0 1 0 0 0 2.3365 1.1129 -0.8750 H 0 0 0 0 0 0 2.0233 2.9023 0.2758 C 0 0 1 0 0 0 1.4055 3.5887 -0.9847 C 0 0 0 0 0 0 0.0448 3.2230 -1.2382 O 0 0 0 0 0 0 -0.1868 1.8208 -1.4120 C 0 0 1 0 0 0 -1.2695 1.7003 -1.4615 H 0 0 0 0 0 0 0.3156 1.2809 -2.7641 C 0 0 0 0 0 0 0.7683 -0.0543 -2.9009 C 0 0 0 0 0 0 1.1884 -0.5519 -4.1498 C 0 0 0 0 0 0 1.1476 0.2739 -5.2871 C 0 0 0 0 0 0 0.6818 1.5956 -5.1729 C 0 0 0 0 0 0 0.2656 2.0959 -3.9249 C 0 0 0 0 0 0 -0.1828 3.3814 -3.8595 O 0 0 0 0 0 0 3.5396 3.2577 0.2835 C 0 0 0 0 0 0 3.7699 4.6549 0.3457 O 0 0 0 0 0 0 2.4413 0.4328 1.1209 C 0 0 0 0 0 0 -1.7895 0.9064 1.3538 C 0 0 0 0 0 0 2.9360 4.0910 2.8223 H 0 0 0 0 0 0 1.4951 3.7099 3.7256 H 0 0 0 0 0 0 2.5093 2.4110 3.1241 H 0 0 0 0 0 0 -0.6245 2.9768 2.6566 H 0 0 0 0 0 0 1.4383 4.6739 -0.8835 H 0 0 0 0 0 0 2.0001 3.3586 -1.8701 H 0 0 0 0 0 0 0.8021 -0.7232 -2.0567 H 0 0 0 0 0 0 1.5362 -1.5714 -4.2366 H 0 0 0 0 0 0 1.4652 -0.1052 -6.2475 H 0 0 0 0 0 0 0.6409 2.2311 -6.0457 H 0 0 0 0 0 0 -0.2915 3.6345 -2.9451 H 0 0 0 0 0 0 4.0554 2.7884 1.1205 H 0 0 0 0 0 0 4.0193 2.8746 -0.6185 H 0 0 0 0 0 0 4.7020 4.8150 0.3551 H 0 0 0 0 0 0 2.3317 -0.6080 0.8155 H 0 0 0 0 0 0 3.5065 0.6062 1.2658 H 0 0 0 0 0 0 1.9478 0.5271 2.0870 H 0 0 0 0 0 0 -1.6200 -0.1539 1.5418 H 0 0 0 0 0 0 -2.2852 1.3285 2.2285 H 0 0 0 0 0 0 -2.4674 1.0019 0.5056 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 10 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01054990 > 2_R_10_4_1_3 > 6_S_13_5_8_7 > 8_S_10_6_24_9 > 10_S_11_22_8_2 > 13_R_12_15_6_14 > 51.4933 > 7.59105e-05 > 1 > 2_R_10_4_1_3 > 6_S_13_5_8_7 > 8_S_10_6_24_9 > 10_S_11_22_8_2 > 13_R_12_15_6_14 > 2_R_10_4_1_3 > 6_S_13_5_8_7 > 8_S_10_6_24_9 > 10_S_11_22_8_2 > 13_R_12_15_6_14 > ZINC01054990-1126 $$$$ ZINC01055022 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3858 2.1713 2.6312 C 0 0 0 0 0 0 -2.1544 1.6127 1.3435 C 0 0 0 0 0 0 -0.8013 1.6503 1.1434 C 0 0 0 0 0 0 -0.1806 2.2009 2.2236 O 0 0 0 0 0 0 -1.1564 2.5107 3.1203 C 0 0 0 0 0 0 0.0826 1.2382 0.0136 C 0 0 0 0 0 0 -0.5185 1.5755 -1.2657 N 0 0 0 0 0 0 -0.1077 1.0935 -2.4429 C 0 0 0 0 0 0 0.8445 0.3228 -2.5409 O 0 0 0 0 0 0 -0.8191 1.5579 -3.6528 C 0 0 0 0 0 0 -0.4803 1.4290 -4.9735 C 0 0 0 0 0 0 -1.4385 1.9943 -5.8704 C 0 0 0 0 0 0 -2.5004 2.5614 -5.2101 C 0 0 0 0 0 0 -2.3588 2.3675 -3.4812 S 0 0 0 0 0 0 -3.6932 3.2258 -5.8137 C 0 0 0 0 0 0 -4.4811 2.3069 -6.7589 C 0 0 0 0 0 0 -3.7874 2.0709 -8.1134 C 0 0 0 0 0 0 -2.4909 1.2412 -8.0472 C 0 0 0 0 0 0 -1.3088 1.9529 -7.3644 C 0 0 0 0 0 0 -3.3308 2.3067 3.1372 H 0 0 0 0 0 0 -2.8855 1.2251 0.6488 H 0 0 0 0 0 0 -0.8111 2.9589 4.0412 H 0 0 0 0 0 0 0.2663 0.1637 0.0694 H 0 0 0 0 0 0 1.0539 1.7289 0.0917 H 0 0 0 0 0 0 -1.2876 2.2260 -1.2571 H 0 0 0 0 0 0 0.4205 0.9386 -5.3134 H 0 0 0 0 0 0 -4.3574 3.5584 -5.0151 H 0 0 0 0 0 0 -3.3853 4.1310 -6.3382 H 0 0 0 0 0 0 -4.7005 1.3577 -6.2678 H 0 0 0 0 0 0 -5.4474 2.7724 -6.9566 H 0 0 0 0 0 0 -4.4893 1.5493 -8.7652 H 0 0 0 0 0 0 -3.5901 3.0270 -8.5999 H 0 0 0 0 0 0 -2.6758 0.2771 -7.5713 H 0 0 0 0 0 0 -2.1959 1.0141 -9.0723 H 0 0 0 0 0 0 -1.2006 2.9623 -7.7625 H 0 0 0 0 0 0 -0.3892 1.4324 -7.6345 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01055022 > -8.82873 > 0.000116655 > 1 > ZINC01055022-1127 $$$$ ZINC01055040 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2612 1.8592 -1.2738 C 0 0 0 0 0 0 0.5163 1.2559 -0.1335 C 0 0 0 0 0 0 0.5537 1.8405 1.1085 C 0 0 0 0 0 0 1.5799 0.9611 2.1991 S 0 0 0 0 0 0 1.9732 -0.2339 0.9817 C 0 0 0 0 0 0 1.3027 0.0470 -0.1956 C 0 0 0 0 0 0 1.4360 -0.8262 -1.4078 C 0 0 0 0 0 0 2.4880 -1.3570 -1.7493 O 0 0 0 0 0 0 0.3073 -1.0764 -2.0592 N 0 0 0 0 0 0 2.8218 -1.2798 1.1839 N 0 0 0 0 0 0 3.4153 -1.7220 2.3071 C 0 0 0 0 0 0 3.2673 -1.2243 3.4212 O 0 0 0 0 0 0 4.3471 -2.9315 2.1561 C 0 0 0 0 0 0 4.0261 -3.7795 0.9596 C 0 0 0 0 0 0 4.6008 -3.7316 -0.2861 C 0 0 0 0 0 0 4.0344 -4.6678 -1.1990 C 0 0 0 0 0 0 3.0410 -5.4235 -0.6345 C 0 0 0 0 0 0 2.7766 -4.9960 1.0322 S 0 0 0 0 0 0 -0.1395 3.0800 1.5727 C 0 0 0 0 0 0 -1.2596 1.4281 -1.3448 H 0 0 0 0 0 0 -0.3810 2.9363 -1.1567 H 0 0 0 0 0 0 0.2416 1.7113 -2.2298 H 0 0 0 0 0 0 -0.5556 -0.6913 -1.7135 H 0 0 0 0 0 0 0.3426 -1.6977 -2.8502 H 0 0 0 0 0 0 3.0370 -1.8290 0.3592 H 0 0 0 0 0 0 5.3730 -2.5680 2.0973 H 0 0 0 0 0 0 4.2841 -3.5333 3.0632 H 0 0 0 0 0 0 5.3929 -3.0564 -0.5780 H 0 0 0 0 0 0 4.3716 -4.7491 -2.2225 H 0 0 0 0 0 0 2.4488 -6.2032 -1.0913 H 0 0 0 0 0 0 -1.2018 3.0478 1.3309 H 0 0 0 0 0 0 -0.0492 3.1999 2.6528 H 0 0 0 0 0 0 0.2921 3.9639 1.1030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01055040 > -13.6823 > 7.94549e-05 > 1 > ZINC01055040-1128 $$$$ ZINC01056452 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.6948 1.4867 -0.8161 C 0 0 0 0 0 0 0.3017 0.1392 -0.7455 C 0 0 0 0 0 0 1.0589 -0.7467 0.0557 C 0 0 0 0 0 0 2.1778 -0.2241 0.7321 C 0 0 0 0 0 0 2.5579 1.0648 0.6660 N 0 0 0 0 0 0 1.8240 1.9008 -0.0917 C 0 0 0 0 0 0 0.7800 -2.1341 0.2009 N 0 0 0 0 0 0 -0.3481 -2.8031 -0.0911 C 0 0 0 0 0 0 -1.3791 -2.2661 -0.4891 O 0 0 0 0 0 0 -0.3384 -4.2585 0.1681 C 0 0 0 0 0 0 -1.3800 -5.1367 0.2865 C 0 0 0 0 0 0 -0.9772 -6.4884 0.5176 C 0 0 0 0 0 0 0.3969 -6.6275 0.5692 C 0 0 0 0 0 0 1.1883 -5.0906 0.3103 S 0 0 0 0 0 0 1.2713 -7.8359 0.7829 C 0 0 0 0 0 0 0.6932 -9.2413 0.5078 C 0 0 0 0 0 0 0.2204 -9.5389 -0.9292 C 0 0 0 0 0 0 -0.8824 -8.6337 -1.5090 C 0 0 0 0 0 0 -2.1410 -8.4519 -0.6311 C 0 0 0 0 0 0 -1.9810 -7.5985 0.6484 C 0 0 0 0 0 0 0.1394 2.1906 -1.4174 H 0 0 0 0 0 0 -0.5563 -0.1815 -1.3154 H 0 0 0 0 0 0 2.7924 -0.8633 1.3492 H 0 0 0 0 0 0 2.1505 2.9297 -0.1265 H 0 0 0 0 0 0 1.5113 -2.6946 0.6105 H 0 0 0 0 0 0 -2.4171 -4.8441 0.2058 H 0 0 0 0 0 0 2.1665 -7.7224 0.1703 H 0 0 0 0 0 0 1.6285 -7.8137 1.8129 H 0 0 0 0 0 0 1.4807 -9.9599 0.7383 H 0 0 0 0 0 0 -0.0888 -9.4858 1.2213 H 0 0 0 0 0 0 1.0811 -9.5041 -1.5983 H 0 0 0 0 0 0 -0.1307 -10.5712 -0.9606 H 0 0 0 0 0 0 -0.4645 -7.6650 -1.7840 H 0 0 0 0 0 0 -1.1959 -9.0679 -2.4592 H 0 0 0 0 0 0 -2.8774 -7.9474 -1.2580 H 0 0 0 0 0 0 -2.5836 -9.4173 -0.3840 H 0 0 0 0 0 0 -2.9574 -7.1861 0.9059 H 0 0 0 0 0 0 -1.7386 -8.2228 1.5050 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 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 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 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01056452 > -17.8322 > 8.58955e-05 > 1 > ZINC01056452-1129 $$$$ ZINC01069200 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.7443 5.9911 2.8321 C 0 0 0 0 0 0 0.4700 4.5844 3.2710 C 0 0 0 0 0 0 0.5110 4.1739 4.6384 C 0 0 0 0 0 0 0.2374 2.8450 4.8134 C 0 0 0 0 0 0 -0.0776 2.0552 3.2991 S 0 0 0 0 0 0 0.1566 3.5496 2.4179 C 0 0 0 0 0 0 0.0276 3.6008 0.9176 C 0 0 1 0 0 0 -0.0811 4.6448 0.6246 H 0 0 0 0 0 0 1.2764 3.0769 0.1732 C 0 0 0 0 0 0 1.2714 1.5607 -0.0453 C 0 0 0 0 0 0 2.3252 0.9358 -0.1133 O 0 0 0 0 0 0 0.0874 0.9570 -0.2088 N 0 0 0 0 0 0 -1.1651 1.6106 -0.1072 C 0 0 0 0 0 0 -1.2424 2.9121 0.4325 C 0 0 0 0 0 0 -2.4933 3.5468 0.5503 C 0 0 0 0 0 0 -3.6770 2.8920 0.1277 C 0 0 0 0 0 0 -3.5985 1.5874 -0.4146 C 0 0 0 0 0 0 -2.3364 0.9502 -0.5242 C 0 0 0 0 0 0 -4.7851 1.0027 -0.8084 O 0 0 0 0 0 0 -4.7510 -0.3115 -1.3430 C 0 0 0 0 0 0 -4.9321 3.4578 0.2156 O 0 0 0 0 0 0 -5.0597 4.7315 0.8286 C 0 0 0 0 0 0 -0.1459 6.4504 2.4022 H 0 0 0 0 0 0 1.0635 6.6164 3.6662 H 0 0 0 0 0 0 1.5345 6.0238 2.0817 H 0 0 0 0 0 0 0.7406 4.8607 5.4406 H 0 0 0 0 0 0 0.2045 2.2791 5.7332 H 0 0 0 0 0 0 2.1936 3.3931 0.6709 H 0 0 0 0 0 0 1.3007 3.5142 -0.8249 H 0 0 0 0 0 0 0.1061 -0.0295 -0.4137 H 0 0 0 0 0 0 -2.5205 4.5352 0.9811 H 0 0 0 0 0 0 -2.2498 -0.0456 -0.9289 H 0 0 0 0 0 0 -4.3595 -1.0268 -0.6185 H 0 0 0 0 0 0 -5.7648 -0.6215 -1.5962 H 0 0 0 0 0 0 -4.1559 -0.3554 -2.2561 H 0 0 0 0 0 0 -4.7027 4.7160 1.8593 H 0 0 0 0 0 0 -4.5226 5.4985 0.2693 H 0 0 0 0 0 0 -6.1117 5.0155 0.8491 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 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 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 17 2 0 0 0 16 21 1 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 33 1 0 0 0 20 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 > ZINC01069200 > 7_S_6_14_9_8 > 3.50649 > 0.000117072 > 1 > 7_S_6_14_9_8 > 7_S_6_14_9_8 > ZINC01069200-1130 $$$$ ZINC01070713 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.8392 2.0250 1.7849 C 0 0 0 0 0 0 2.0195 1.2394 0.7623 C 0 0 0 0 0 0 0.7253 1.6948 0.3970 C 0 0 0 0 0 0 -0.0540 0.9575 -0.5212 C 0 0 0 0 0 0 0.4285 -0.2475 -1.0556 C 0 0 0 0 0 0 1.7087 -0.7038 -0.6991 C 0 0 0 0 0 0 2.5211 0.0322 0.1922 C 0 0 0 0 0 0 3.8726 -0.4831 0.4877 N 0 3 0 0 0 0 3.9996 -1.6935 0.6379 O 0 0 0 0 0 0 4.8059 0.3126 0.5265 O 0 5 0 0 0 0 0.2464 2.9454 0.8778 N 0 0 0 0 0 0 -0.8734 3.1915 1.6145 C 0 0 0 0 0 0 -1.8802 1.9941 2.2195 S 0 0 0 0 0 0 -0.9768 4.5433 1.7598 N 0 0 0 0 0 0 -1.8640 5.3236 2.4167 C 0 0 0 0 0 0 -2.8132 4.9272 3.0888 O 0 0 0 0 0 0 -1.6410 6.8547 2.3043 C 0 0 0 0 0 0 -2.9015 7.4901 1.6820 C 0 0 0 0 0 0 -1.4395 7.4279 3.7224 C 0 0 0 0 0 0 -0.4134 7.2288 1.4360 C 0 0 0 0 0 0 3.5395 2.6910 1.2803 H 0 0 0 0 0 0 2.2165 2.6187 2.4533 H 0 0 0 0 0 0 3.4082 1.3554 2.4302 H 0 0 0 0 0 0 -1.0359 1.3076 -0.8083 H 0 0 0 0 0 0 -0.1810 -0.8171 -1.7424 H 0 0 0 0 0 0 2.0815 -1.6265 -1.1214 H 0 0 0 0 0 0 0.8796 3.7114 0.7233 H 0 0 0 0 0 0 -0.2882 5.0976 1.2863 H 0 0 0 0 0 0 -3.7908 7.2881 2.2821 H 0 0 0 0 0 0 -2.8067 8.5733 1.6022 H 0 0 0 0 0 0 -3.0936 7.1014 0.6810 H 0 0 0 0 0 0 -0.5660 6.9932 4.2101 H 0 0 0 0 0 0 -1.3014 8.5092 3.7016 H 0 0 0 0 0 0 -2.3001 7.2257 4.3630 H 0 0 0 0 0 0 -0.5154 6.8744 0.4090 H 0 0 0 0 0 0 -0.2960 8.3120 1.3820 H 0 0 0 0 0 0 0.5160 6.8342 1.8493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01070713 > 24.0091 > 6.82207e-05 > 1 > ZINC01070713-1131 $$$$ ZINC01076057 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.2087 1.9950 4.9558 C 0 0 0 0 0 0 2.9900 1.5039 6.0206 C 0 0 0 0 0 0 3.4460 2.3800 7.0246 C 0 0 0 0 0 0 3.1152 3.7475 6.9644 C 0 0 0 0 0 0 2.3330 4.2374 5.9002 C 0 0 0 0 0 0 1.8847 3.3703 4.8803 C 0 0 0 0 0 0 1.0422 3.9089 3.7604 C 0 0 0 0 0 0 0.2771 4.8551 3.9339 O 0 0 0 0 0 0 1.2356 3.3263 2.5721 N 0 0 0 0 0 0 0.5403 3.6722 1.3380 C 0 0 0 0 0 0 1.3794 3.2669 0.1007 C 0 0 0 0 0 0 1.5408 1.7290 0.0286 C 0 0 0 0 0 0 0.1471 1.0704 -0.0624 C 0 0 0 0 0 0 -0.5729 1.5668 -1.3349 C 0 0 0 0 0 0 -0.7323 3.1011 -1.2685 C 0 0 0 0 0 0 0.6620 3.7604 -1.1754 C 0 0 0 0 0 0 -1.5687 3.4772 -0.0252 C 0 0 0 0 0 0 -0.8463 2.9848 1.2479 C 0 0 0 0 0 0 -0.6880 1.4471 1.1808 C 0 0 0 0 0 0 4.1880 1.9128 8.0365 N 0 0 0 0 0 0 1.8518 1.3032 4.2074 H 0 0 0 0 0 0 3.2299 0.4515 6.0601 H 0 0 0 0 0 0 3.4529 4.4313 7.7294 H 0 0 0 0 0 0 2.0759 5.2868 5.8636 H 0 0 0 0 0 0 1.9227 2.5930 2.5274 H 0 0 0 0 0 0 0.4028 4.7562 1.3242 H 0 0 0 0 0 0 2.3630 3.7357 0.1559 H 0 0 0 0 0 0 2.0820 1.3518 0.8963 H 0 0 0 0 0 0 2.1408 1.4566 -0.8407 H 0 0 0 0 0 0 0.2591 -0.0137 -0.1100 H 0 0 0 0 0 0 -0.0086 1.2834 -2.2245 H 0 0 0 0 0 0 -1.5493 1.0892 -1.4277 H 0 0 0 0 0 0 -1.2409 3.4521 -2.1675 H 0 0 0 0 0 0 0.5655 4.8469 -1.1591 H 0 0 0 0 0 0 1.2537 3.5196 -2.0595 H 0 0 0 0 0 0 -2.5637 3.0350 -0.0898 H 0 0 0 0 0 0 -1.7172 4.5571 0.0195 H 0 0 0 0 0 0 -1.4462 3.2527 2.1192 H 0 0 0 0 0 0 -1.6688 0.9724 1.1331 H 0 0 0 0 0 0 -0.2149 1.0692 2.0876 H 0 0 0 0 0 0 4.3908 2.4973 8.8343 H 0 0 0 0 0 0 4.2974 0.9197 8.1802 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 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC01076057 > 11.6875 > 7.88271e-05 > 1 > ZINC01076057-1132 $$$$ ZINC01077308 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 11.1101 5.5067 -0.8184 C 0 0 0 0 0 0 9.7135 4.9573 -1.0235 C 0 0 0 0 0 0 8.9390 5.3870 -2.1196 C 0 0 0 0 0 0 7.6428 4.8715 -2.3144 C 0 0 0 0 0 0 7.1022 3.9303 -1.4117 C 0 0 0 0 0 0 7.8923 3.4872 -0.3243 C 0 0 0 0 0 0 9.1892 4.0020 -0.1297 C 0 0 0 0 0 0 5.7216 3.3862 -1.6421 C 0 0 0 0 0 0 5.2975 3.2230 -2.7842 O 0 0 0 0 0 0 5.0184 3.1722 -0.5169 N 0 0 0 0 0 0 3.7098 2.6352 -0.3474 C 0 0 0 0 0 0 2.7271 2.7057 -1.3653 C 0 0 0 0 0 0 1.4299 2.1995 -1.1540 C 0 0 0 0 0 0 1.1025 1.6293 0.0905 C 0 0 0 0 0 0 2.0643 1.5620 1.1166 C 0 0 0 0 0 0 3.3741 2.0579 0.9058 C 0 0 0 0 0 0 4.4107 1.9738 2.0206 C 0 0 0 0 0 0 1.5051 0.7551 2.8878 Br 0 0 0 0 0 0 -0.1519 1.1427 0.3203 O 0 0 0 0 0 0 0.3915 2.2775 -2.2576 C 0 0 0 0 0 0 11.1838 6.5297 -1.1884 H 0 0 0 0 0 0 11.3766 5.5120 0.2388 H 0 0 0 0 0 0 11.8366 4.8948 -1.3535 H 0 0 0 0 0 0 9.3355 6.1089 -2.8193 H 0 0 0 0 0 0 7.0574 5.2003 -3.1622 H 0 0 0 0 0 0 7.5219 2.7380 0.3597 H 0 0 0 0 0 0 9.7841 3.6539 0.7028 H 0 0 0 0 0 0 5.5302 3.3684 0.3266 H 0 0 0 0 0 0 2.9474 3.1598 -2.3200 H 0 0 0 0 0 0 4.4796 2.9282 2.5428 H 0 0 0 0 0 0 4.1679 1.2060 2.7532 H 0 0 0 0 0 0 5.3948 1.7163 1.6297 H 0 0 0 0 0 0 -0.2257 0.7912 1.1973 H 0 0 0 0 0 0 -0.4566 2.8809 -1.9329 H 0 0 0 0 0 0 0.7993 2.7200 -3.1664 H 0 0 0 0 0 0 0.0253 1.2794 -2.4992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01077308 > 5.99803 > 4.66011e-05 > 1 > ZINC01077308-1133 $$$$ ZINC01077309 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7973 0.2507 -1.0767 C 0 0 0 0 0 0 -2.6383 1.6739 -0.5664 C 0 0 0 0 0 0 -3.7238 2.5643 -0.6780 C 0 0 0 0 0 0 -3.6132 3.8784 -0.1969 C 0 0 0 0 0 0 -2.4098 4.3247 0.3847 C 0 0 0 0 0 0 -1.3002 3.4497 0.4880 C 0 0 0 0 0 0 -1.4309 2.1052 0.0369 C 0 0 0 0 0 0 -0.3634 1.1739 0.1194 N 0 0 0 0 0 0 0.1920 0.7035 1.2466 C 0 0 0 0 0 0 -0.1276 1.0670 2.3767 O 0 0 0 0 0 0 1.2120 -0.3798 1.0432 C 0 0 0 0 0 0 2.0919 -0.3605 -0.0636 C 0 0 0 0 0 0 3.0512 -1.3791 -0.2326 C 0 0 0 0 0 0 3.1538 -2.4328 0.7092 C 0 0 0 0 0 0 2.2855 -2.4374 1.8180 C 0 0 0 0 0 0 1.3276 -1.4194 1.9895 C 0 0 0 0 0 0 4.0588 -3.4676 0.6217 O 0 0 0 0 0 0 4.9660 -3.4753 -0.4705 C 0 0 0 0 0 0 0.0101 3.9665 1.0745 C 0 0 0 0 0 0 -2.3286 5.9576 0.9578 Cl 0 0 0 0 0 0 -4.6772 4.7256 -0.3015 O 0 0 0 0 0 0 -2.6119 -0.4647 -0.2745 H 0 0 0 0 0 0 -3.8053 0.0722 -1.4524 H 0 0 0 0 0 0 -2.0980 0.0534 -1.8892 H 0 0 0 0 0 0 -4.6538 2.2437 -1.1244 H 0 0 0 0 0 0 -0.1296 0.6692 -0.7192 H 0 0 0 0 0 0 2.0513 0.4419 -0.7857 H 0 0 0 0 0 0 3.7031 -1.3264 -1.0910 H 0 0 0 0 0 0 2.3597 -3.2302 2.5482 H 0 0 0 0 0 0 0.6766 -1.4368 2.8529 H 0 0 0 0 0 0 5.6019 -2.5890 -0.4668 H 0 0 0 0 0 0 5.6157 -4.3469 -0.3917 H 0 0 0 0 0 0 4.4409 -3.5411 -1.4243 H 0 0 0 0 0 0 0.1715 5.0186 0.8431 H 0 0 0 0 0 0 0.0028 3.8523 2.1589 H 0 0 0 0 0 0 0.8733 3.4329 0.6795 H 0 0 0 0 0 0 -4.4727 5.5677 0.0822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01077309 > 10.0722 > 9.66837e-05 > 1 > ZINC01077309-1134 $$$$ ZINC01094836 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.7053 -1.2628 4.9454 C 0 0 0 0 0 0 -0.7491 -2.1496 4.2074 C 0 0 0 0 0 0 -0.9681 -3.4582 3.6951 C 0 0 0 0 0 0 0.2264 -3.7950 3.1284 C 0 0 0 0 0 0 1.0883 -2.7184 3.2954 N 0 0 0 0 0 0 0.4745 -1.7148 3.9658 N 0 0 0 0 0 0 2.4306 -2.5549 2.8790 C 0 0 0 0 0 0 2.7597 -1.7546 1.7453 C 0 0 0 0 0 0 1.9890 -0.9991 0.7547 C 0 0 0 0 0 0 2.8303 -0.3523 -0.1349 C 0 0 0 0 0 0 4.5225 -0.6370 0.1461 S 0 0 0 0 0 0 4.1636 -1.6591 1.5163 C 0 0 0 0 0 0 5.1520 -2.2538 2.2376 N 0 0 0 0 0 0 4.6734 -2.9683 3.2460 C 0 0 0 0 0 0 3.4096 -3.1556 3.5933 N 0 0 0 0 0 0 2.4597 0.5759 -1.2521 C 0 0 0 0 0 0 1.3175 1.5318 -0.8864 C 0 0 0 0 0 0 -0.0761 0.8965 -1.0190 C 0 0 0 0 0 0 -0.1526 -0.5878 -0.6192 C 0 0 0 0 0 0 0.4778 -0.9196 0.7418 C 0 0 0 0 0 0 0.5950 -4.9665 2.4799 N 0 0 0 0 0 0 -1.3221 -1.0153 5.9355 H 0 0 0 0 0 0 -1.8654 -0.3284 4.4073 H 0 0 0 0 0 0 -2.6743 -1.7445 5.0739 H 0 0 0 0 0 0 -1.8655 -4.0554 3.7463 H 0 0 0 0 0 0 5.4088 -3.4688 3.8589 H 0 0 0 0 0 0 3.3320 1.1772 -1.5121 H 0 0 0 0 0 0 2.2189 0.0097 -2.1523 H 0 0 0 0 0 0 1.3540 2.4059 -1.5375 H 0 0 0 0 0 0 1.4707 1.9100 0.1257 H 0 0 0 0 0 0 -0.4139 0.9872 -2.0521 H 0 0 0 0 0 0 -0.7837 1.4751 -0.4238 H 0 0 0 0 0 0 -1.2078 -0.8621 -0.5860 H 0 0 0 0 0 0 0.2841 -1.2229 -1.3909 H 0 0 0 0 0 0 0.1303 -0.2103 1.4944 H 0 0 0 0 0 0 0.0659 -1.8835 1.0351 H 0 0 0 0 0 0 1.5542 -5.1599 2.2284 H 0 0 0 0 0 0 -0.0157 -5.7672 2.4186 H 0 0 0 0 0 0 1 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 15 2 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 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 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 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01094836 > -7.91936 > 5.50219e-05 > 1 > ZINC01094836-1135 $$$$ ZINC01100919 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1722 11.7263 -1.2112 C 0 0 0 0 0 0 0.3055 10.2129 -0.9881 C 0 0 0 0 0 0 1.2785 9.8297 0.1459 C 0 0 1 0 0 0 2.2159 10.3583 -0.0342 H 0 0 0 0 0 0 0.7729 10.2576 1.5339 C 0 0 0 0 0 0 1.5891 8.3387 0.1185 C 0 0 0 0 0 0 2.9093 7.8947 -0.1108 C 0 0 0 0 0 0 3.2025 6.5174 -0.1351 C 0 0 0 0 0 0 2.1799 5.5707 0.0773 C 0 0 0 0 0 0 0.8587 6.0100 0.2976 C 0 0 0 0 0 0 0.5654 7.3871 0.3214 C 0 0 0 0 0 0 2.4616 4.2270 0.0326 O 0 0 0 0 0 0 2.8088 3.5435 1.1794 C 0 0 0 0 0 0 2.9593 2.1553 1.1299 C 0 0 0 0 0 0 3.3107 1.5276 2.3282 C 0 0 0 0 0 0 3.4925 2.2209 3.4641 N 0 0 0 0 0 0 3.3299 3.5232 3.3816 C 0 0 0 0 0 0 2.9958 4.2299 2.3242 N 0 0 0 0 0 0 3.5222 4.2252 4.5273 N 0 0 0 0 0 0 3.4674 0.1833 2.3448 F 0 0 0 0 0 0 1.1427 12.1857 -1.4009 H 0 0 0 0 0 0 -0.4644 11.9338 -2.0716 H 0 0 0 0 0 0 -0.2739 12.2234 -0.3501 H 0 0 0 0 0 0 0.6636 9.7688 -1.9183 H 0 0 0 0 0 0 -0.6784 9.7787 -0.8079 H 0 0 0 0 0 0 1.4855 9.9727 2.3086 H 0 0 0 0 0 0 0.6414 11.3371 1.5992 H 0 0 0 0 0 0 -0.1822 9.7917 1.7766 H 0 0 0 0 0 0 3.7062 8.6067 -0.2682 H 0 0 0 0 0 0 4.2153 6.1856 -0.3090 H 0 0 0 0 0 0 0.0697 5.2894 0.4531 H 0 0 0 0 0 0 -0.4501 7.7098 0.4972 H 0 0 0 0 0 0 2.8129 1.5965 0.2192 H 0 0 0 0 0 0 3.1869 5.1740 4.5399 H 0 0 0 0 0 0 3.5467 3.7025 5.3865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01100919 > 3_R_6_2_5_4 > -137.576 > 0.000137049 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01100919-1136 $$$$ ZINC01100920 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.5962 11.7587 1.6378 C 0 0 0 0 0 0 0.6772 10.2365 1.4526 C 0 0 0 0 0 0 1.2128 9.8002 0.0734 C 0 0 2 0 0 0 2.1443 10.3408 -0.1020 H 0 0 0 0 0 0 0.2553 10.1555 -1.0765 C 0 0 0 0 0 0 1.5453 8.3137 0.0630 C 0 0 0 0 0 0 2.8742 7.8870 -0.1479 C 0 0 0 0 0 0 3.1878 6.5140 -0.1549 C 0 0 0 0 0 0 2.1769 5.5545 0.0562 C 0 0 0 0 0 0 0.8471 5.9764 0.2577 C 0 0 0 0 0 0 0.5334 7.3493 0.2644 C 0 0 0 0 0 0 2.4788 4.2147 0.0286 O 0 0 0 0 0 0 2.8243 3.5485 1.1861 C 0 0 0 0 0 0 3.0001 2.1628 1.1518 C 0 0 0 0 0 0 3.3483 1.5529 2.3602 C 0 0 0 0 0 0 3.5039 2.2601 3.4915 N 0 0 0 0 0 0 3.3191 3.5585 3.3944 C 0 0 0 0 0 0 2.9851 4.2489 2.3264 N 0 0 0 0 0 0 3.4849 4.2745 4.5355 N 0 0 0 0 0 0 3.5287 0.2119 2.3917 F 0 0 0 0 0 0 0.2871 12.0067 2.6535 H 0 0 0 0 0 0 1.5634 12.2309 1.4631 H 0 0 0 0 0 0 -0.1273 12.2100 0.9592 H 0 0 0 0 0 0 -0.2998 9.7896 1.6399 H 0 0 0 0 0 0 1.3404 9.8413 2.2238 H 0 0 0 0 0 0 0.0873 11.2299 -1.1425 H 0 0 0 0 0 0 0.6665 9.8348 -2.0342 H 0 0 0 0 0 0 -0.7155 9.6748 -0.9563 H 0 0 0 0 0 0 3.6622 8.6091 -0.3038 H 0 0 0 0 0 0 4.2072 6.1955 -0.3146 H 0 0 0 0 0 0 0.0671 5.2458 0.4120 H 0 0 0 0 0 0 -0.4886 7.6586 0.4258 H 0 0 0 0 0 0 2.8748 1.5929 0.2449 H 0 0 0 0 0 0 3.1329 5.2173 4.5350 H 0 0 0 0 0 0 3.5087 3.7605 5.4000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01100920 > 3_S_6_2_5_4 > -137.587 > 0.000110279 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01100920-1137 $$$$ ZINC01126443 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.5019 2.8253 -2.3988 C 0 0 0 0 0 0 -4.6784 2.5015 -0.9037 C 0 0 0 0 0 0 -5.2354 1.0763 -0.7303 C 0 0 0 0 0 0 -5.6917 3.4971 -0.3056 C 0 0 0 0 0 0 -3.3413 2.6162 -0.1957 C 0 0 0 0 0 0 -2.9640 3.4739 0.8774 C 0 0 0 0 0 0 -1.6632 3.1515 1.1222 C 0 0 0 0 0 0 -1.2925 2.1678 0.2165 N 0 0 0 0 0 0 -2.3375 1.8361 -0.5717 N 0 0 0 0 0 0 -0.0520 1.5044 0.0415 C 0 0 0 0 0 0 1.1611 2.2257 0.0527 C 0 0 0 0 0 0 2.3879 1.5568 -0.1321 C 0 0 0 0 0 0 2.4239 0.1574 -0.3375 C 0 0 0 0 0 0 1.2037 -0.5579 -0.3584 C 0 0 0 0 0 0 -0.0235 0.1099 -0.1744 C 0 0 0 0 0 0 3.7110 -0.5426 -0.5310 N 0 3 0 0 0 0 3.6899 -1.7562 -0.7100 O 0 0 0 0 0 0 4.7416 0.1226 -0.4993 O 0 5 0 0 0 0 -0.7923 3.6397 2.0850 N 0 0 0 0 0 0 -3.8118 2.1280 -2.8758 H 0 0 0 0 0 0 -5.4481 2.7680 -2.9368 H 0 0 0 0 0 0 -4.0976 3.8281 -2.5399 H 0 0 0 0 0 0 -5.3564 0.8259 0.3240 H 0 0 0 0 0 0 -6.2056 0.9628 -1.2140 H 0 0 0 0 0 0 -4.5646 0.3340 -1.1649 H 0 0 0 0 0 0 -5.3459 4.5264 -0.4075 H 0 0 0 0 0 0 -6.6587 3.4279 -0.8045 H 0 0 0 0 0 0 -5.8585 3.3065 0.7551 H 0 0 0 0 0 0 -3.5664 4.2045 1.3937 H 0 0 0 0 0 0 1.1512 3.2979 0.1864 H 0 0 0 0 0 0 3.3072 2.1247 -0.1236 H 0 0 0 0 0 0 1.2048 -1.6262 -0.5207 H 0 0 0 0 0 0 -0.9502 -0.4461 -0.1999 H 0 0 0 0 0 0 0.1210 3.2353 2.2283 H 0 0 0 0 0 0 -1.0643 4.3203 2.7778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01126443 > -2.73396 > 7.90818e-05 > 1 > ZINC01126443-1138 $$$$ ZINC01140399 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.9041 0.5991 1.9195 C 0 0 0 0 0 0 -3.1523 1.4688 1.6939 C 0 0 1 0 0 0 -3.0752 2.3385 2.3502 H 0 0 0 0 0 0 -3.2816 1.9685 0.2330 C 0 0 1 0 0 0 -3.2682 1.0975 -0.4243 H 0 0 0 0 0 0 -4.5686 2.7904 -0.0335 C 0 0 0 0 0 0 -4.0391 4.0886 -0.6656 C 0 0 2 0 0 0 -4.7584 4.9086 -0.6443 H 0 0 0 0 0 0 -3.4777 3.7908 -2.0674 C 0 0 0 0 0 0 -2.1707 3.0382 -1.7547 C 0 0 0 0 0 0 -2.1807 2.9632 -0.2154 C 0 0 1 0 0 0 -1.1931 2.7731 0.2033 H 0 0 0 0 0 0 -2.7726 4.3223 0.1455 C 0 0 0 0 0 0 -4.3323 0.6839 2.0496 N 0 0 0 0 0 0 -5.1816 0.9601 3.0477 C 0 0 0 0 0 0 -5.0501 1.9050 3.8205 O 0 0 0 0 0 0 -6.3534 0.0314 3.1542 C 0 0 0 0 0 0 -6.1316 -1.3656 3.1859 C 0 0 0 0 0 0 -7.2075 -2.2580 3.3542 C 0 0 0 0 0 0 -8.5148 -1.7610 3.5014 C 0 0 0 0 0 0 -8.7446 -0.3723 3.4697 C 0 0 0 0 0 0 -7.6761 0.5341 3.2866 C 0 0 0 0 0 0 -7.9768 1.9746 3.2042 N 0 3 0 0 0 0 -8.6753 2.4569 4.0893 O 0 0 0 0 0 0 -7.5918 2.5864 2.2121 O 0 5 0 0 0 0 -1.8684 0.2277 2.9444 H 0 0 0 0 0 0 -1.8865 -0.2622 1.2513 H 0 0 0 0 0 0 -0.9857 1.1624 1.7582 H 0 0 0 0 0 0 -5.0938 3.0299 0.8927 H 0 0 0 0 0 0 -5.2729 2.2671 -0.6809 H 0 0 0 0 0 0 -3.2694 4.7146 -2.6090 H 0 0 0 0 0 0 -4.1675 3.1986 -2.6701 H 0 0 0 0 0 0 -2.1310 2.0547 -2.2246 H 0 0 0 0 0 0 -1.3094 3.6073 -2.1076 H 0 0 0 0 0 0 -2.1783 5.1647 -0.2136 H 0 0 0 0 0 0 -2.9600 4.4510 1.2132 H 0 0 0 0 0 0 -4.5708 -0.0910 1.4523 H 0 0 0 0 0 0 -5.1274 -1.7584 3.1083 H 0 0 0 0 0 0 -7.0283 -3.3237 3.3859 H 0 0 0 0 0 0 -9.3418 -2.4431 3.6394 H 0 0 0 0 0 0 -9.7501 0.0096 3.5759 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 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 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 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 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 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01140399 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 43.7648 > 0.000105411 > 1 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > ZINC01140399-1139 $$$$ ZINC01150238 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.2966 0.3329 -0.3313 C 0 0 0 0 0 0 5.3339 1.4848 -0.1471 C 0 0 0 0 0 0 5.7825 2.7653 0.1934 C 0 0 0 0 0 0 4.8005 3.7478 0.3495 C 0 0 0 0 0 0 3.4969 3.4617 0.1900 N 0 0 0 0 0 0 3.1823 2.2309 -0.1916 C 0 0 0 0 0 0 4.0281 1.2150 -0.3149 N 0 0 0 0 0 0 1.8635 1.8674 -0.2948 N 0 0 0 0 0 0 0.8018 2.4729 -0.9036 C 0 0 0 0 0 0 0.9007 3.8097 -1.9186 S 0 0 0 0 0 0 -0.3170 1.7554 -0.5845 N 0 0 0 0 0 0 -1.6238 1.9301 -0.8803 C 0 0 0 0 0 0 -2.1355 2.8790 -1.4704 O 0 0 0 0 0 0 -2.5020 0.8497 -0.3146 C 0 0 0 0 0 0 -2.0983 -0.5077 -0.3348 C 0 0 0 0 0 0 -2.9387 -1.5077 0.1938 C 0 0 0 0 0 0 -4.1907 -1.1623 0.7370 C 0 0 0 0 0 0 -4.6079 0.1820 0.7430 C 0 0 0 0 0 0 -3.7690 1.1823 0.2138 C 0 0 0 0 0 0 5.1709 5.0298 0.6899 O 0 0 0 0 0 0 4.1482 6.0195 0.7342 C 0 0 0 0 0 0 6.4395 -0.1910 0.6134 H 0 0 0 0 0 0 5.9144 -0.3771 -1.0653 H 0 0 0 0 0 0 7.2656 0.6904 -0.6795 H 0 0 0 0 0 0 6.8273 2.9992 0.3314 H 0 0 0 0 0 0 1.7206 0.9461 0.0732 H 0 0 0 0 0 0 -0.1883 0.9525 0.0034 H 0 0 0 0 0 0 -1.1543 -0.7991 -0.7723 H 0 0 0 0 0 0 -2.6294 -2.5432 0.1740 H 0 0 0 0 0 0 -4.8373 -1.9297 1.1383 H 0 0 0 0 0 0 -5.5744 0.4469 1.1480 H 0 0 0 0 0 0 -4.0990 2.2127 0.2128 H 0 0 0 0 0 0 4.5882 6.9873 0.9726 H 0 0 0 0 0 0 3.6423 6.1115 -0.2284 H 0 0 0 0 0 0 3.4077 5.7915 1.5022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01150238 > -79.0232 > 9.66533e-05 > 1 > ZINC01150238-1140 $$$$ ZINC01181126 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.3490 -2.6808 -0.1783 C 0 0 0 0 0 0 -6.0036 -1.2024 -0.1499 C 0 0 0 0 0 0 -4.7323 -0.8013 0.3124 C 0 0 0 0 0 0 -4.3904 0.5685 0.3749 C 0 0 0 0 0 0 -5.3067 1.5319 -0.0908 C 0 0 0 0 0 0 -6.5769 1.1376 -0.5540 C 0 0 0 0 0 0 -6.9346 -0.2268 -0.5795 C 0 0 0 0 0 0 -8.3114 -0.6289 -1.0783 C 0 0 0 0 0 0 -4.9488 2.8527 -0.0993 O 0 0 0 0 0 0 -3.1253 1.0665 0.7872 N 0 0 0 0 0 0 -2.2869 0.6788 1.7877 C 0 0 0 0 0 0 -2.6031 -0.5272 2.9110 S 0 0 0 0 0 0 -1.1872 1.4783 1.7078 N 0 0 0 0 0 0 -0.0569 1.5519 2.4403 C 0 0 0 0 0 0 0.2496 0.8675 3.4153 O 0 0 0 0 0 0 0.8740 2.5935 1.9601 C 0 0 0 0 0 0 2.1033 2.9727 2.4266 C 0 0 0 0 0 0 2.5537 4.0281 1.5847 C 0 0 0 0 0 0 1.5660 4.2200 0.6611 C 0 0 0 0 0 0 0.5350 3.3553 0.8740 O 0 0 0 0 0 0 -7.2200 -2.8817 0.4457 H 0 0 0 0 0 0 -6.5669 -3.0043 -1.1962 H 0 0 0 0 0 0 -5.5257 -3.2895 0.1970 H 0 0 0 0 0 0 -4.0206 -1.5538 0.6169 H 0 0 0 0 0 0 -7.2813 1.8794 -0.8991 H 0 0 0 0 0 0 -8.8599 -1.1568 -0.2979 H 0 0 0 0 0 0 -8.9015 0.2398 -1.3710 H 0 0 0 0 0 0 -8.2272 -1.2835 -1.9460 H 0 0 0 0 0 0 -5.6702 3.4202 -0.3245 H 0 0 0 0 0 0 -2.9492 1.9638 0.3618 H 0 0 0 0 0 0 -1.1707 2.1517 0.9614 H 0 0 0 0 0 0 2.6077 2.5330 3.2759 H 0 0 0 0 0 0 3.4829 4.5767 1.6478 H 0 0 0 0 0 0 1.4428 4.8955 -0.1742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC01181126 > 0.506449 > 0.000101321 > 1 > ZINC01181126-1141 $$$$ ZINC01196454 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5386 11.0328 3.5104 C 0 0 0 0 0 0 0.7603 9.7585 3.7658 C 0 0 0 0 0 0 0.1295 9.5524 5.0086 C 0 0 0 0 0 0 -0.5858 8.3637 5.2448 C 0 0 0 0 0 0 -0.6763 7.3787 4.2427 C 0 0 0 0 0 0 -0.0524 7.5793 2.9876 C 0 0 0 0 0 0 0.6708 8.7707 2.7635 C 0 0 0 0 0 0 -0.0819 6.6344 1.9273 N 0 0 0 0 0 0 -0.8614 5.5585 1.7316 C 0 0 0 0 0 0 -1.7158 5.1660 2.5262 O 0 0 0 0 0 0 -0.5424 4.8270 0.4555 C 0 0 0 0 0 0 -0.7329 3.4097 0.2769 C 0 0 0 0 0 0 -0.3257 2.9739 -0.9602 C 0 0 0 0 0 0 0.2794 4.2668 -1.9458 S 0 0 0 0 0 0 -0.0285 5.4258 -0.6840 C 0 0 0 0 0 0 0.2663 6.7610 -0.9559 N 0 0 0 0 0 0 -0.3579 1.5620 -1.4442 C 0 0 0 0 0 0 -0.4841 0.5700 -0.2775 C 0 0 0 0 0 0 -1.5534 1.0331 0.7286 C 0 0 0 0 0 0 -1.2628 2.4358 1.3052 C 0 0 0 0 0 0 2.5864 10.8931 3.7775 H 0 0 0 0 0 0 1.4862 11.3172 2.4591 H 0 0 0 0 0 0 1.1406 11.8583 4.1013 H 0 0 0 0 0 0 0.1938 10.3002 5.7861 H 0 0 0 0 0 0 -1.0658 8.2029 6.1990 H 0 0 0 0 0 0 -1.2246 6.4761 4.4656 H 0 0 0 0 0 0 1.1615 8.9330 1.8144 H 0 0 0 0 0 0 0.5046 6.8262 1.1211 H 0 0 0 0 0 0 0.6678 6.8981 -1.8754 H 0 0 0 0 0 0 -0.4996 7.4089 -0.8164 H 0 0 0 0 0 0 0.5366 1.3408 -2.0277 H 0 0 0 0 0 0 -1.2055 1.4405 -2.1195 H 0 0 0 0 0 0 -0.7091 -0.4288 -0.6529 H 0 0 0 0 0 0 0.4741 0.4988 0.2391 H 0 0 0 0 0 0 -2.5141 1.0614 0.2125 H 0 0 0 0 0 0 -1.6650 0.3114 1.5383 H 0 0 0 0 0 0 -0.5379 2.3441 2.1147 H 0 0 0 0 0 0 -2.1780 2.8114 1.7629 H 0 0 0 0 0 0 1 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 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 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 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01196454 > 31.6771 > 7.98471e-05 > 1 > ZINC01196454-1142 $$$$ ZINC01247845 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.6093 2.8096 -1.8106 C 0 0 0 0 0 0 1.7325 1.3539 -1.4096 C 0 0 0 0 0 0 1.0870 0.8811 -0.2505 C 0 0 0 0 0 0 1.2013 -0.4734 0.1165 C 0 0 0 0 0 0 1.9612 -1.3727 -0.6616 C 0 0 0 0 0 0 2.6163 -0.8881 -1.8212 C 0 0 0 0 0 0 2.4940 0.4645 -2.1937 C 0 0 0 0 0 0 3.3846 -1.7118 -2.5960 O 0 0 0 0 0 0 2.0312 -2.7819 -0.2809 C 0 0 0 0 0 0 2.3593 -3.4356 0.8758 C 0 0 0 0 0 0 2.2275 -4.8224 0.5816 C 0 0 0 0 0 0 1.8256 -5.0199 -0.6677 N 0 0 0 0 0 0 1.7012 -3.7753 -1.1793 N 0 0 0 0 0 0 1.3860 -3.6121 -2.1297 H 0 0 0 0 0 0 2.8011 -2.8527 2.1672 C 0 0 0 0 0 0 3.2034 -1.6938 2.2583 O 0 0 0 0 0 0 2.7749 -3.7597 3.3470 C 0 0 0 0 0 0 4.0062 -4.0391 3.9803 C 0 0 0 0 0 0 4.0633 -4.9033 5.0896 C 0 0 0 0 0 0 2.8841 -5.4912 5.5800 C 0 0 0 0 0 0 1.6488 -5.2055 4.9698 C 0 0 0 0 0 0 1.5781 -4.3358 3.8596 C 0 0 0 0 0 0 0.2076 -4.0317 3.2689 C 0 0 0 0 0 0 1.4949 3.4471 -0.9333 H 0 0 0 0 0 0 2.4959 3.1412 -2.3521 H 0 0 0 0 0 0 0.7408 2.9510 -2.4543 H 0 0 0 0 0 0 0.5018 1.5527 0.3616 H 0 0 0 0 0 0 0.6992 -0.8255 1.0053 H 0 0 0 0 0 0 2.9971 0.8181 -3.0822 H 0 0 0 0 0 0 3.6587 -2.4956 -2.1398 H 0 0 0 0 0 0 2.4061 -5.6756 1.2214 H 0 0 0 0 0 0 4.9172 -3.5894 3.6096 H 0 0 0 0 0 0 5.0112 -5.1140 5.5639 H 0 0 0 0 0 0 2.9253 -6.1550 6.4316 H 0 0 0 0 0 0 0.7504 -5.6552 5.3683 H 0 0 0 0 0 0 0.0391 -4.6109 2.3608 H 0 0 0 0 0 0 -0.5860 -4.2837 3.9730 H 0 0 0 0 0 0 0.1021 -2.9727 3.0319 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 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 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 2 0 0 0 11 31 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 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 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01247845 > 36.0595 > 8.6774e-05 > 1 > ZINC01247845-1143 $$$$ ZINC01252115 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.0142 2.3595 1.4589 C 0 0 0 0 0 0 0.1745 3.3409 1.3753 C 0 0 0 0 0 0 0.7021 3.5117 -0.0763 C 0 0 0 0 0 0 1.4796 2.2759 -0.5917 C 0 0 2 0 0 0 2.3856 1.7604 0.4484 N 0 0 0 0 0 0 2.1731 2.1248 1.7889 C 0 0 0 0 0 0 1.2251 2.8653 2.2674 N 0 0 0 0 0 0 3.3805 1.5192 3.0027 S 0 0 0 0 0 0 3.2609 0.6484 0.0578 C 0 0 0 0 0 0 4.7254 1.0742 -0.1553 C 0 0 0 0 0 0 5.6005 -0.1058 -0.5258 C 0 0 0 0 0 0 6.2623 -0.8389 0.4813 C 0 0 0 0 0 0 7.0710 -1.9398 0.1381 C 0 0 0 0 0 0 7.2190 -2.3119 -1.2121 C 0 0 0 0 0 0 6.5572 -1.5832 -2.2194 C 0 0 0 0 0 0 5.7484 -0.4820 -1.8772 C 0 0 0 0 0 0 2.2521 2.6852 -1.8636 C 0 0 0 0 0 0 0.5503 1.3190 -1.0592 O 0 0 0 0 0 0 -0.2883 4.7087 1.9072 C 0 0 0 0 0 0 -1.4460 2.3552 2.4608 H 0 0 0 0 0 0 -1.8096 2.6358 0.7658 H 0 0 0 0 0 0 -0.7228 1.3311 1.2478 H 0 0 0 0 0 0 1.3816 4.3663 -0.0847 H 0 0 0 0 0 0 -0.1058 3.7804 -0.7590 H 0 0 0 0 0 0 2.8088 2.0912 4.0659 H 0 0 0 0 0 0 3.2088 -0.1393 0.8098 H 0 0 0 0 0 0 2.8824 0.1811 -0.8516 H 0 0 0 0 0 0 4.7953 1.8234 -0.9435 H 0 0 0 0 0 0 5.1324 1.5458 0.7387 H 0 0 0 0 0 0 6.1506 -0.5611 1.5198 H 0 0 0 0 0 0 7.5769 -2.4997 0.9112 H 0 0 0 0 0 0 7.8389 -3.1569 -1.4750 H 0 0 0 0 0 0 6.6687 -1.8699 -3.2550 H 0 0 0 0 0 0 5.2408 0.0698 -2.6554 H 0 0 0 0 0 0 1.5859 3.1385 -2.5986 H 0 0 0 0 0 0 3.0281 3.4167 -1.6366 H 0 0 0 0 0 0 2.7290 1.8381 -2.3565 H 0 0 0 0 0 0 -0.1625 1.2807 -0.4388 H 0 0 0 0 0 0 0.5276 5.4327 1.9126 H 0 0 0 0 0 0 -1.0912 5.1228 1.2965 H 0 0 0 0 0 0 -0.6591 4.6352 2.9305 H 0 0 0 0 0 0 1 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 19 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 17 1 0 0 0 4 18 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 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 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 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC01252115 > 4_S_18_5_3_17 > 6.4782 > 7.2513e-05 > 1 > 4_S_18_5_3_17 > 4_S_18_5_3_17 > ZINC01252115-1144 $$$$ ZINC01269839 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.9715 3.6558 6.8106 C 0 0 0 0 0 0 -2.1112 3.3980 5.5910 C 0 0 0 0 0 0 -0.7346 3.6894 5.6216 C 0 0 0 0 0 0 0.0563 3.4555 4.4820 C 0 0 0 0 0 0 -0.4987 2.9261 3.3007 C 0 0 0 0 0 0 -1.8889 2.6203 3.2771 C 0 0 0 0 0 0 -2.6864 2.8640 4.4209 C 0 0 0 0 0 0 -2.4386 2.0840 2.0876 C 0 0 0 0 0 0 -1.5884 1.8800 0.9882 C 0 0 0 0 0 0 -0.2302 2.2179 1.1087 C 0 0 0 0 0 0 0.3036 2.7256 2.2340 N 0 0 0 0 0 0 0.7269 2.0087 -0.0443 C 0 0 0 0 0 0 -3.7408 1.7371 1.9940 N 0 0 0 0 0 0 -4.7157 1.9898 1.1015 C 0 0 0 0 0 0 -4.5605 2.9730 0.0998 C 0 0 0 0 0 0 -5.5999 3.2262 -0.8156 C 0 0 0 0 0 0 -6.8022 2.4977 -0.7320 C 0 0 0 0 0 0 -6.9630 1.5198 0.2664 C 0 0 0 0 0 0 -5.9238 1.2678 1.1823 C 0 0 0 0 0 0 -7.8165 2.7325 -1.6112 O 0 0 0 0 0 0 -3.0465 2.7525 7.4165 H 0 0 0 0 0 0 -2.5486 4.4490 7.4280 H 0 0 0 0 0 0 -3.9775 3.9596 6.5193 H 0 0 0 0 0 0 -0.2803 4.0967 6.5136 H 0 0 0 0 0 0 1.1105 3.6826 4.4986 H 0 0 0 0 0 0 -3.7447 2.6563 4.4000 H 0 0 0 0 0 0 -1.9714 1.4574 0.0707 H 0 0 0 0 0 0 1.1827 1.0211 0.0232 H 0 0 0 0 0 0 1.5217 2.7553 -0.0293 H 0 0 0 0 0 0 0.2083 2.0865 -0.9997 H 0 0 0 0 0 0 -4.0781 1.3024 2.8394 H 0 0 0 0 0 0 -3.6469 3.5450 0.0306 H 0 0 0 0 0 0 -5.4615 3.9827 -1.5731 H 0 0 0 0 0 0 -7.8853 0.9613 0.3300 H 0 0 0 0 0 0 -6.0648 0.5106 1.9390 H 0 0 0 0 0 0 -7.6245 3.4073 -2.2435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01269839 > -32.4759 > 7.39949e-05 > 1 > ZINC01269839-1145 $$$$ ZINC01275347 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.6790 -0.3962 4.2376 C 0 0 0 0 0 0 3.8605 0.0998 2.9199 O 0 0 0 0 0 0 3.6898 1.4501 2.7043 C 0 0 0 0 0 0 3.3167 2.3772 3.7089 C 0 0 0 0 0 0 3.1757 3.7433 3.3975 C 0 0 0 0 0 0 3.3909 4.1963 2.0829 C 0 0 0 0 0 0 3.7295 3.2850 1.0633 C 0 0 0 0 0 0 3.9040 1.9189 1.3922 C 0 0 0 0 0 0 3.9814 3.7793 -0.2175 N 0 0 0 0 0 0 3.5422 3.2751 -1.3077 C 0 0 0 0 0 0 2.3920 2.2929 -1.4532 C 0 0 0 0 0 0 1.2085 2.0568 -0.6611 C 0 0 0 0 0 0 0.4344 1.0530 -1.2067 C 0 0 0 0 0 0 1.0876 0.4330 -2.7025 S 0 0 0 0 0 0 2.3925 1.5704 -2.6163 C 0 0 0 0 0 0 3.2966 1.7911 -3.6410 N 0 0 0 0 0 0 3.2235 1.2222 -4.4720 H 0 0 0 0 0 0 4.1438 2.8867 -3.5715 C 0 0 0 0 0 0 4.2662 3.6336 -2.5150 N 0 0 0 0 0 0 -0.8717 0.5578 -0.6715 C 0 0 0 0 0 0 -1.2126 1.1590 0.7031 C 0 0 0 0 0 0 -0.7816 2.6333 0.8016 C 0 0 0 0 0 0 0.7332 2.7881 0.5696 C 0 0 0 0 0 0 3.8607 -1.4708 4.2454 H 0 0 0 0 0 0 4.3808 0.0616 4.9360 H 0 0 0 0 0 0 2.6593 -0.2319 4.5882 H 0 0 0 0 0 0 3.1442 2.0685 4.7282 H 0 0 0 0 0 0 2.9083 4.4485 4.1704 H 0 0 0 0 0 0 3.2945 5.2479 1.8533 H 0 0 0 0 0 0 4.2068 1.2129 0.6330 H 0 0 0 0 0 0 4.7014 3.0939 -4.4867 H 0 0 0 0 0 0 -0.8682 -0.5312 -0.6130 H 0 0 0 0 0 0 -1.6576 0.8229 -1.3797 H 0 0 0 0 0 0 -0.6831 0.5978 1.4746 H 0 0 0 0 0 0 -2.2759 1.0433 0.9154 H 0 0 0 0 0 0 -1.3235 3.2141 0.0540 H 0 0 0 0 0 0 -1.0534 3.0480 1.7728 H 0 0 0 0 0 0 0.9873 3.8470 0.5136 H 0 0 0 0 0 0 1.2313 2.3874 1.4499 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 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 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 18 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 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 > ZINC01275347 > 35.9413 > 8.02065e-05 > 1 > ZINC01275347-1146 $$$$ ZINC01279320 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8485 -3.0959 8.3906 C 0 0 0 0 0 0 -2.8666 -2.8370 7.2355 C 0 0 0 0 0 0 -3.5228 -2.2433 5.9845 C 0 0 0 0 0 0 -4.7369 -2.0143 5.9763 O 0 0 0 0 0 0 -2.5942 -2.0349 4.9737 N 0 0 0 0 0 0 -2.9461 -1.5348 3.8281 C 0 0 0 0 0 0 -4.2096 -1.1388 3.4022 N 0 0 0 0 0 0 -5.0049 -1.2209 4.0239 H 0 0 0 0 0 0 -4.3681 -0.6452 2.1812 N 0 0 0 0 0 0 -3.2522 -0.6133 1.5511 C 0 0 0 0 0 0 -1.8409 -1.2157 2.4399 S 0 0 0 0 0 0 -3.0710 -0.1099 0.1483 C 0 0 0 0 0 0 -2.5634 1.3013 0.1136 C 0 0 0 0 0 0 -3.3268 2.4402 0.1746 C 0 0 0 0 0 0 -2.4932 3.5450 0.1189 N 0 0 0 0 0 0 -2.8246 4.4975 0.1529 H 0 0 0 0 0 0 -1.1733 3.1572 0.0226 C 0 0 0 0 0 0 -1.1927 1.7315 0.0181 C 0 0 0 0 0 0 0.0544 1.0691 -0.0704 C 0 0 0 0 0 0 1.2623 1.7929 -0.1518 C 0 0 0 0 0 0 1.2492 3.2011 -0.1466 C 0 0 0 0 0 0 0.0244 3.8885 -0.0589 C 0 0 0 0 0 0 -3.3293 -3.5172 9.2514 H 0 0 0 0 0 0 -4.3315 -2.1735 8.7154 H 0 0 0 0 0 0 -4.6286 -3.7999 8.0984 H 0 0 0 0 0 0 -2.3753 -3.7705 6.9585 H 0 0 0 0 0 0 -2.0816 -2.1575 7.5695 H 0 0 0 0 0 0 -4.0180 -0.1801 -0.3876 H 0 0 0 0 0 0 -2.3853 -0.7687 -0.3845 H 0 0 0 0 0 0 -4.4003 2.5466 0.2595 H 0 0 0 0 0 0 0.0788 -0.0096 -0.0725 H 0 0 0 0 0 0 2.2036 1.2648 -0.2171 H 0 0 0 0 0 0 2.1780 3.7513 -0.2084 H 0 0 0 0 0 0 0.0088 4.9675 -0.0528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01279320 > 9.48545 > 0.000137178 > 1 > ZINC01279320-1147 $$$$ ZINC01279623 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.2039 5.4760 -0.2093 C 0 0 0 0 0 0 2.2697 3.9687 -0.0945 C 0 0 0 0 0 0 3.4918 3.2888 -0.2177 C 0 0 0 0 0 0 3.4966 1.8909 -0.1119 C 0 0 0 0 0 0 2.2722 1.2202 0.1327 C 0 0 0 0 0 0 2.2239 -0.1855 0.2696 C 0 0 0 0 0 0 1.0009 -0.8323 0.5096 C 0 0 0 0 0 0 -0.1800 -0.0791 0.6178 C 0 0 0 0 0 0 -0.1541 1.3326 0.4903 C 0 0 0 0 0 0 1.0806 1.9945 0.2477 C 0 0 0 0 0 0 1.1038 3.3438 0.1318 N 0 0 0 0 0 0 -1.2915 2.1146 0.5925 O 0 0 0 0 0 0 -2.5382 1.4859 0.8465 C 0 0 0 0 0 0 4.6744 1.2433 -0.2429 N 0 0 0 0 0 0 5.2146 0.5284 -1.2473 C 0 0 0 0 0 0 4.4569 0.1673 -2.3832 C 0 0 0 0 0 0 5.0437 -0.5811 -3.4212 C 0 0 0 0 0 0 6.3933 -0.9724 -3.3286 C 0 0 0 0 0 0 7.1524 -0.6149 -2.1995 C 0 0 0 0 0 0 6.5654 0.1338 -1.1616 C 0 0 0 0 0 0 6.9739 -1.6970 -4.3258 O 0 0 0 0 0 0 2.4180 5.9344 0.7559 H 0 0 0 0 0 0 2.9290 5.8411 -0.9364 H 0 0 0 0 0 0 1.2127 5.7999 -0.5292 H 0 0 0 0 0 0 4.4027 3.8364 -0.4104 H 0 0 0 0 0 0 3.1294 -0.7693 0.1906 H 0 0 0 0 0 0 0.9688 -1.9085 0.6124 H 0 0 0 0 0 0 -1.0994 -0.6118 0.8025 H 0 0 0 0 0 0 -3.3173 2.2462 0.9009 H 0 0 0 0 0 0 -2.8082 0.7960 0.0460 H 0 0 0 0 0 0 -2.5311 0.9546 1.7991 H 0 0 0 0 0 0 5.3575 1.5516 0.4324 H 0 0 0 0 0 0 3.4209 0.4613 -2.4685 H 0 0 0 0 0 0 4.4469 -0.8465 -4.2808 H 0 0 0 0 0 0 8.1872 -0.9159 -2.1290 H 0 0 0 0 0 0 7.1649 0.3957 -0.3026 H 0 0 0 0 0 0 6.3936 -1.8873 -5.0463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01279623 > -9.77909 > 0.000172305 > 1 > ZINC01279623-1148 $$$$ ZINC01280904 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9155 0.7796 2.7201 C 0 0 0 0 0 0 -0.4733 0.5586 3.3422 C 0 0 0 0 0 0 -0.4185 -0.4477 4.5026 C 0 0 0 0 0 0 -1.5064 0.1378 2.2882 C 0 0 0 0 0 0 -1.2844 -1.0657 1.5841 C 0 0 0 0 0 0 -2.1989 -1.5149 0.6189 C 0 0 0 0 0 0 -3.3498 -0.7601 0.3442 C 0 0 0 0 0 0 -3.6042 0.4491 1.0270 C 0 0 0 0 0 0 -2.6795 0.8994 2.0146 C 0 0 0 0 0 0 -2.8867 2.0559 2.6748 N 0 0 0 0 0 0 -3.6824 2.3817 3.7418 C 0 0 0 0 0 0 -3.4085 3.5476 4.2999 N 0 0 0 0 0 0 -4.4765 5.2924 6.6591 H 0 0 0 0 0 0 -4.1575 3.9108 5.3491 C 0 0 0 0 0 0 -3.8965 5.1069 5.9418 O 0 0 0 0 0 0 -5.1829 3.0968 5.8392 C 0 0 0 0 0 0 -5.3747 1.8822 5.1647 C 0 0 0 0 0 0 -4.6213 1.5273 4.1150 N 0 0 0 0 0 0 -4.8736 1.2293 0.6630 C 0 0 0 0 0 0 -4.8646 1.6708 -0.8100 C 0 0 0 0 0 0 -6.1419 0.4300 1.0029 C 0 0 0 0 0 0 1.3222 -0.1362 2.2916 H 0 0 0 0 0 0 1.6260 1.1365 3.4660 H 0 0 0 0 0 0 0.8708 1.5259 1.9264 H 0 0 0 0 0 0 -0.7575 1.5109 3.7869 H 0 0 0 0 0 0 -0.0991 -1.4356 4.1710 H 0 0 0 0 0 0 0.2746 -0.1180 5.2767 H 0 0 0 0 0 0 -1.4007 -0.5545 4.9648 H 0 0 0 0 0 0 -0.4058 -1.6589 1.7876 H 0 0 0 0 0 0 -2.0183 -2.4391 0.0896 H 0 0 0 0 0 0 -4.0441 -1.1166 -0.4015 H 0 0 0 0 0 0 -2.1481 2.7296 2.5695 H 0 0 0 0 0 0 -5.8013 3.3617 6.6821 H 0 0 0 0 0 0 -6.1428 1.1883 5.4724 H 0 0 0 0 0 0 -4.9244 2.1451 1.2489 H 0 0 0 0 0 0 -4.8614 0.8207 -1.4918 H 0 0 0 0 0 0 -5.7410 2.2761 -1.0421 H 0 0 0 0 0 0 -3.9825 2.2742 -1.0264 H 0 0 0 0 0 0 -7.0400 1.0129 0.7991 H 0 0 0 0 0 0 -6.2081 -0.4943 0.4298 H 0 0 0 0 0 0 -6.1551 0.1660 2.0612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 2 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 16 33 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01280904 > -126.231 > 6.4707e-05 > 1 > ZINC01280904-1149 $$$$ ZINC01280904 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9235 0.6149 2.7512 C 0 0 0 0 0 0 -0.5056 0.5940 3.3191 C 0 0 0 0 0 0 -0.5995 -0.2826 4.5771 C 0 0 0 0 0 0 -1.5352 0.1635 2.2663 C 0 0 0 0 0 0 -1.3597 -1.0822 1.6262 C 0 0 0 0 0 0 -2.2727 -1.5280 0.6575 C 0 0 0 0 0 0 -3.3741 -0.7284 0.3138 C 0 0 0 0 0 0 -3.5809 0.5228 0.9335 C 0 0 0 0 0 0 -2.6618 0.9652 1.9268 C 0 0 0 0 0 0 -2.8743 2.1312 2.5673 N 0 0 0 0 0 0 -3.5680 2.4416 3.7156 C 0 0 0 0 0 0 -3.6244 3.6655 4.1324 N 0 0 0 0 0 0 -4.1032 0.4294 3.9936 H 0 0 0 0 0 0 -4.3341 3.9751 5.3049 C 0 0 0 0 0 0 -4.4056 5.1251 5.7250 O 0 0 0 0 0 0 -4.9893 2.8712 6.0123 C 0 0 0 0 0 0 -4.8829 1.6264 5.5130 C 0 0 0 0 0 0 -4.1730 1.3711 4.3549 N 0 0 0 0 0 0 -4.8048 1.3492 0.5179 C 0 0 0 0 0 0 -4.8257 1.6250 -0.9950 C 0 0 0 0 0 0 -6.1077 0.6849 0.9879 C 0 0 0 0 0 0 1.2649 -0.3763 2.4536 H 0 0 0 0 0 0 1.6308 0.9941 3.4894 H 0 0 0 0 0 0 0.9853 1.2642 1.8772 H 0 0 0 0 0 0 -0.7058 1.6160 3.6384 H 0 0 0 0 0 0 -0.3816 -1.3282 4.3587 H 0 0 0 0 0 0 0.1053 0.0498 5.3397 H 0 0 0 0 0 0 -1.5977 -0.2335 5.0128 H 0 0 0 0 0 0 -0.5186 -1.7106 1.8791 H 0 0 0 0 0 0 -2.1264 -2.4840 0.1753 H 0 0 0 0 0 0 -4.0669 -1.0874 -0.4329 H 0 0 0 0 0 0 -2.4384 2.9199 2.1116 H 0 0 0 0 0 0 -5.5436 3.0722 6.9169 H 0 0 0 0 0 0 -5.3359 0.7624 5.9749 H 0 0 0 0 0 0 -4.7692 2.3297 0.9911 H 0 0 0 0 0 0 -4.9262 0.7116 -1.5806 H 0 0 0 0 0 0 -5.6598 2.2750 -1.2612 H 0 0 0 0 0 0 -3.9096 2.1243 -1.3121 H 0 0 0 0 0 0 -6.9741 1.2933 0.7266 H 0 0 0 0 0 0 -6.2460 -0.2981 0.5371 H 0 0 0 0 0 0 -6.1127 0.5593 2.0708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01280904 > -27.9076 > 0.000102527 > 1 > ZINC01280904-1150 $$$$ ZINC01280904 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9155 0.7796 2.7201 C 0 0 0 0 0 0 -0.4733 0.5586 3.3422 C 0 0 0 0 0 0 -0.4185 -0.4477 4.5026 C 0 0 0 0 0 0 -1.5064 0.1378 2.2882 C 0 0 0 0 0 0 -1.2844 -1.0657 1.5841 C 0 0 0 0 0 0 -2.1989 -1.5149 0.6189 C 0 0 0 0 0 0 -3.3498 -0.7601 0.3442 C 0 0 0 0 0 0 -3.6042 0.4491 1.0270 C 0 0 0 0 0 0 -2.6795 0.8994 2.0146 C 0 0 0 0 0 0 -2.8867 2.0559 2.6748 N 0 0 0 0 0 0 -3.6824 2.3817 3.7418 C 0 0 0 0 0 0 -3.4085 3.5476 4.2999 N 0 0 0 0 0 0 -4.4765 5.2924 6.6591 H 0 0 0 0 0 0 -4.1575 3.9108 5.3491 C 0 0 0 0 0 0 -3.8965 5.1069 5.9418 O 0 0 0 0 0 0 -5.1829 3.0968 5.8392 C 0 0 0 0 0 0 -5.3747 1.8822 5.1647 C 0 0 0 0 0 0 -4.6213 1.5273 4.1150 N 0 0 0 0 0 0 -4.8736 1.2293 0.6630 C 0 0 0 0 0 0 -4.8646 1.6708 -0.8100 C 0 0 0 0 0 0 -6.1419 0.4300 1.0029 C 0 0 0 0 0 0 1.3222 -0.1362 2.2916 H 0 0 0 0 0 0 1.6260 1.1365 3.4660 H 0 0 0 0 0 0 0.8708 1.5259 1.9264 H 0 0 0 0 0 0 -0.7575 1.5109 3.7869 H 0 0 0 0 0 0 -0.0991 -1.4356 4.1710 H 0 0 0 0 0 0 0.2746 -0.1180 5.2767 H 0 0 0 0 0 0 -1.4007 -0.5545 4.9648 H 0 0 0 0 0 0 -0.4058 -1.6589 1.7876 H 0 0 0 0 0 0 -2.0183 -2.4391 0.0896 H 0 0 0 0 0 0 -4.0441 -1.1166 -0.4015 H 0 0 0 0 0 0 -2.1481 2.7296 2.5695 H 0 0 0 0 0 0 -5.8013 3.3617 6.6821 H 0 0 0 0 0 0 -6.1428 1.1883 5.4724 H 0 0 0 0 0 0 -4.9244 2.1451 1.2489 H 0 0 0 0 0 0 -4.8614 0.8207 -1.4918 H 0 0 0 0 0 0 -5.7410 2.2761 -1.0421 H 0 0 0 0 0 0 -3.9825 2.2742 -1.0264 H 0 0 0 0 0 0 -7.0400 1.0129 0.7991 H 0 0 0 0 0 0 -6.2081 -0.4943 0.4298 H 0 0 0 0 0 0 -6.1551 0.1660 2.0612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 18 2 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 16 33 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01280904 > -126.231 > 6.4707e-05 > 1 > ZINC01280904-1151 $$$$ ZINC01280939 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2729 4.8879 2.6107 C 0 0 0 0 0 0 -2.8943 4.2720 2.3438 C 0 0 0 0 0 0 -2.7775 3.6725 0.9350 C 0 0 0 0 0 0 -1.4097 3.0645 0.6906 C 0 0 0 0 0 0 -1.1977 1.7280 0.7216 C 0 0 0 0 0 0 0.1359 1.1921 0.4676 C 0 0 0 0 0 0 0.4211 -0.0022 0.4752 O 0 0 0 0 0 0 1.0801 2.1201 0.2104 N 0 0 0 0 0 0 1.9940 1.7485 0.0193 H 0 0 0 0 0 0 0.8290 3.4950 0.1817 C 0 0 0 0 0 0 -0.3627 3.9493 0.4061 N 0 0 0 0 0 0 1.9515 4.2626 -0.1018 N 0 0 0 0 0 0 2.1418 5.5953 -0.2065 C 0 0 0 0 0 0 1.1793 6.4382 -0.8059 C 0 0 0 0 0 0 1.4118 7.8222 -0.9157 C 0 0 0 0 0 0 2.6120 8.3834 -0.4330 C 0 0 0 0 0 0 3.5806 7.5448 0.1619 C 0 0 0 0 0 0 3.3443 6.1600 0.2703 C 0 0 0 0 0 0 5.0658 8.1913 0.7630 Cl 0 0 0 0 0 0 2.8504 9.8770 -0.5552 C 0 0 0 0 0 0 -4.3233 5.3066 3.6161 H 0 0 0 0 0 0 -4.4883 5.6916 1.9059 H 0 0 0 0 0 0 -5.0633 4.1421 2.5216 H 0 0 0 0 0 0 -2.6921 3.4999 3.0871 H 0 0 0 0 0 0 -2.1258 5.0349 2.4780 H 0 0 0 0 0 0 -2.9543 4.4442 0.1844 H 0 0 0 0 0 0 -3.5470 2.9143 0.7836 H 0 0 0 0 0 0 -2.0069 1.0458 0.9351 H 0 0 0 0 0 0 2.8427 3.7965 -0.0934 H 0 0 0 0 0 0 0.2517 6.0307 -1.1839 H 0 0 0 0 0 0 0.6594 8.4486 -1.3725 H 0 0 0 0 0 0 4.0997 5.5440 0.7350 H 0 0 0 0 0 0 3.7436 10.0710 -1.1497 H 0 0 0 0 0 0 2.0097 10.3797 -1.0335 H 0 0 0 0 0 0 2.9918 10.3196 0.4313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01280939 > -18.3954 > 6.28206e-05 > 1 > ZINC01280939-1152 $$$$ ZINC01280939 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2306 5.0065 2.4923 C 0 0 0 0 0 0 -2.8596 4.3688 2.2273 C 0 0 0 0 0 0 -2.7486 3.7428 0.8287 C 0 0 0 0 0 0 -1.3890 3.1139 0.5944 C 0 0 0 0 0 0 -1.1868 1.7301 0.7102 C 0 0 0 0 0 0 0.1213 1.2842 0.4907 C 0 0 0 0 0 0 0.4106 -0.0411 0.5828 O 0 0 0 0 0 0 1.1160 2.1307 0.1924 N 0 0 0 0 0 0 -0.3444 -0.5603 0.7956 H 0 0 0 0 0 0 0.8098 3.4132 0.1114 C 0 0 0 0 0 0 -0.3853 3.9531 0.2983 N 0 0 0 0 0 0 1.8723 4.2323 -0.1815 N 0 0 0 0 0 0 2.0615 5.5672 -0.2361 C 0 0 0 0 0 0 1.0819 6.4413 -0.7569 C 0 0 0 0 0 0 1.3196 7.8277 -0.8168 C 0 0 0 0 0 0 2.5438 8.3604 -0.3629 C 0 0 0 0 0 0 3.5315 7.4903 0.1504 C 0 0 0 0 0 0 3.2890 6.1036 0.2078 C 0 0 0 0 0 0 5.0465 8.1033 0.7123 Cl 0 0 0 0 0 0 2.7888 9.8562 -0.4312 C 0 0 0 0 0 0 -4.2690 5.4425 3.4911 H 0 0 0 0 0 0 -4.4403 5.8024 1.7767 H 0 0 0 0 0 0 -5.0318 4.2703 2.4210 H 0 0 0 0 0 0 -2.6606 3.6065 2.9814 H 0 0 0 0 0 0 -2.0799 5.1234 2.3433 H 0 0 0 0 0 0 -2.9156 4.5029 0.0643 H 0 0 0 0 0 0 -3.5236 2.9889 0.6890 H 0 0 0 0 0 0 -1.9995 1.0656 0.9590 H 0 0 0 0 0 0 2.7171 3.6861 -0.1897 H 0 0 0 0 0 0 0.1390 6.0539 -1.1152 H 0 0 0 0 0 0 0.5535 8.4765 -1.2149 H 0 0 0 0 0 0 4.0574 5.4576 0.6056 H 0 0 0 0 0 0 3.6557 10.0696 -1.0572 H 0 0 0 0 0 0 1.9315 10.3846 -0.8486 H 0 0 0 0 0 0 2.9790 10.2544 0.5659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01280939 > -123.839 > 8.72143e-05 > 1 > ZINC01280939-1153 $$$$ ZINC01280939 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2306 5.0065 2.4923 C 0 0 0 0 0 0 -2.8596 4.3688 2.2273 C 0 0 0 0 0 0 -2.7486 3.7428 0.8287 C 0 0 0 0 0 0 -1.3890 3.1139 0.5944 C 0 0 0 0 0 0 -1.1868 1.7301 0.7102 C 0 0 0 0 0 0 0.1213 1.2842 0.4907 C 0 0 0 0 0 0 0.4106 -0.0411 0.5828 O 0 0 0 0 0 0 1.1160 2.1307 0.1924 N 0 0 0 0 0 0 -0.3444 -0.5603 0.7956 H 0 0 0 0 0 0 0.8098 3.4132 0.1114 C 0 0 0 0 0 0 -0.3853 3.9531 0.2983 N 0 0 0 0 0 0 1.8723 4.2323 -0.1815 N 0 0 0 0 0 0 2.0615 5.5672 -0.2361 C 0 0 0 0 0 0 1.0819 6.4413 -0.7569 C 0 0 0 0 0 0 1.3196 7.8277 -0.8168 C 0 0 0 0 0 0 2.5438 8.3604 -0.3629 C 0 0 0 0 0 0 3.5315 7.4903 0.1504 C 0 0 0 0 0 0 3.2890 6.1036 0.2078 C 0 0 0 0 0 0 5.0465 8.1033 0.7123 Cl 0 0 0 0 0 0 2.7888 9.8562 -0.4312 C 0 0 0 0 0 0 -4.2690 5.4425 3.4911 H 0 0 0 0 0 0 -4.4403 5.8024 1.7767 H 0 0 0 0 0 0 -5.0318 4.2703 2.4210 H 0 0 0 0 0 0 -2.6606 3.6065 2.9814 H 0 0 0 0 0 0 -2.0799 5.1234 2.3433 H 0 0 0 0 0 0 -2.9156 4.5029 0.0643 H 0 0 0 0 0 0 -3.5236 2.9889 0.6890 H 0 0 0 0 0 0 -1.9995 1.0656 0.9590 H 0 0 0 0 0 0 2.7171 3.6861 -0.1897 H 0 0 0 0 0 0 0.1390 6.0539 -1.1152 H 0 0 0 0 0 0 0.5535 8.4765 -1.2149 H 0 0 0 0 0 0 4.0574 5.4576 0.6056 H 0 0 0 0 0 0 3.6557 10.0696 -1.0572 H 0 0 0 0 0 0 1.9315 10.3846 -0.8486 H 0 0 0 0 0 0 2.9790 10.2544 0.5659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01280939 > -123.839 > 8.72143e-05 > 1 > ZINC01280939-1154 $$$$ ZINC01281434 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2137 1.0057 -2.5414 C 0 0 0 0 0 0 -0.5462 1.5805 -1.3400 C 0 0 0 0 0 0 -0.1608 0.9025 -0.0176 C 0 0 0 0 0 0 -0.9239 1.4825 1.1577 C 0 0 0 0 0 0 -2.0122 0.8715 1.6827 C 0 0 0 0 0 0 -2.7070 1.4635 2.8221 C 0 0 0 0 0 0 -3.7035 0.9842 3.3568 O 0 0 0 0 0 0 -2.1715 2.6161 3.2747 N 0 0 0 0 0 0 -2.6463 3.0280 4.0588 H 0 0 0 0 0 0 -1.0414 3.2155 2.7151 C 0 0 0 0 0 0 -0.4393 2.6781 1.7034 N 0 0 0 0 0 0 -0.6637 4.3922 3.3360 N 0 0 0 0 0 0 0.5186 5.1447 2.9438 C 0 0 0 0 0 0 0.5546 6.5487 3.5302 C 0 0 0 0 0 0 -0.6089 7.3487 3.4683 C 0 0 0 0 0 0 -0.6092 8.6541 3.9963 C 0 0 0 0 0 0 0.5579 9.1732 4.5862 C 0 0 0 0 0 0 1.7248 8.3877 4.6409 C 0 0 0 0 0 0 1.7316 7.0812 4.1134 C 0 0 0 0 0 0 3.1946 6.1660 4.2008 Cl 0 0 0 0 0 0 -0.0793 1.5083 -3.4635 H 0 0 0 0 0 0 1.2904 1.1313 -2.4230 H 0 0 0 0 0 0 0.0114 -0.0587 -2.6646 H 0 0 0 0 0 0 -1.6191 1.4748 -1.5056 H 0 0 0 0 0 0 -0.3515 2.6517 -1.2680 H 0 0 0 0 0 0 -0.3446 -0.1711 -0.0768 H 0 0 0 0 0 0 0.9079 1.0213 0.1667 H 0 0 0 0 0 0 -2.3798 -0.0540 1.2655 H 0 0 0 0 0 0 -1.1172 4.7695 4.1525 H 0 0 0 0 0 0 1.3957 4.5683 3.2370 H 0 0 0 0 0 0 0.5553 5.2294 1.8562 H 0 0 0 0 0 0 -1.5060 6.9670 3.0017 H 0 0 0 0 0 0 -1.5029 9.2600 3.9428 H 0 0 0 0 0 0 0.5618 10.1755 4.9900 H 0 0 0 0 0 0 2.6232 8.7887 5.0872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC01281434 > -21.9805 > 6.91213e-05 > 1 > ZINC01281434-1155 $$$$ ZINC01281434 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3804 1.0080 -2.4540 C 0 0 0 0 0 0 -0.4258 1.5757 -1.2775 C 0 0 0 0 0 0 -0.0551 0.9353 0.0689 C 0 0 0 0 0 0 -0.8697 1.5066 1.2131 C 0 0 0 0 0 0 -1.9901 0.8350 1.7270 C 0 0 0 0 0 0 -2.6662 1.4814 2.7683 C 0 0 0 0 0 0 -3.7621 0.9028 3.3278 O 0 0 0 0 0 0 -2.2661 2.6698 3.2402 N 0 0 0 0 0 0 -3.9705 0.0731 2.9366 H 0 0 0 0 0 0 -1.2023 3.2089 2.6742 C 0 0 0 0 0 0 -0.4803 2.6998 1.6883 N 0 0 0 0 0 0 -0.8263 4.4223 3.1786 N 0 0 0 0 0 0 0.3926 5.1481 2.8597 C 0 0 0 0 0 0 0.4878 6.5376 3.4803 C 0 0 0 0 0 0 -0.6847 7.2971 3.7031 C 0 0 0 0 0 0 -0.6077 8.5846 4.2682 C 0 0 0 0 0 0 0.6440 9.1294 4.6088 C 0 0 0 0 0 0 1.8172 8.3876 4.3757 C 0 0 0 0 0 0 1.7462 7.0993 3.8097 C 0 0 0 0 0 0 3.2188 6.2398 3.5266 Cl 0 0 0 0 0 0 0.0926 1.4889 -3.3895 H 0 0 0 0 0 0 1.4497 1.1713 -2.3146 H 0 0 0 0 0 0 0.2160 -0.0638 -2.5681 H 0 0 0 0 0 0 -1.4909 1.4342 -1.4641 H 0 0 0 0 0 0 -0.2674 2.6536 -1.2157 H 0 0 0 0 0 0 -0.2002 -0.1444 0.0271 H 0 0 0 0 0 0 1.0028 1.0964 0.2812 H 0 0 0 0 0 0 -2.2999 -0.1189 1.3294 H 0 0 0 0 0 0 -1.3600 4.7143 3.9794 H 0 0 0 0 0 0 1.2304 4.5301 3.1825 H 0 0 0 0 0 0 0.4757 5.2446 1.7764 H 0 0 0 0 0 0 -1.6526 6.9010 3.4319 H 0 0 0 0 0 0 -1.5100 9.1556 4.4358 H 0 0 0 0 0 0 0.7057 10.1175 5.0413 H 0 0 0 0 0 0 2.7796 8.8080 4.6281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC01281434 > -131.543 > 7.59747e-05 > 1 > ZINC01281434-1156 $$$$ ZINC01281434 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.7504 3.6691 -1.5997 C 0 0 0 0 0 0 0.0883 3.5492 -0.2226 C 0 0 0 0 0 0 -0.2594 2.0898 0.1373 C 0 0 0 0 0 0 -1.0110 1.9158 1.4519 C 0 0 0 0 0 0 -1.7553 0.8298 1.7408 C 0 0 0 0 0 0 -2.4620 0.7569 3.0236 C 0 0 0 0 0 0 -3.1400 -0.2225 3.3174 O 0 0 0 0 0 0 -2.3357 1.8495 3.8981 N 0 0 0 0 0 0 -0.4005 3.7785 2.0947 H 0 0 0 0 0 0 -1.6056 2.8602 3.5597 C 0 0 0 0 0 0 -0.9222 2.9553 2.3597 N 0 0 0 0 0 0 -1.4906 3.9389 4.4088 N 0 0 0 0 0 0 -0.2552 4.6841 4.6279 C 0 0 0 0 0 0 0.1536 5.6248 3.4949 C 0 0 0 0 0 0 -0.8344 6.2225 2.6781 C 0 0 0 0 0 0 -0.4680 7.0674 1.6133 C 0 0 0 0 0 0 0.8905 7.3329 1.3624 C 0 0 0 0 0 0 1.8800 6.7587 2.1823 C 0 0 0 0 0 0 1.5187 5.9112 3.2479 C 0 0 0 0 0 0 2.7689 5.2294 4.2250 Cl 0 0 0 0 0 0 0.9883 4.7086 -1.8282 H 0 0 0 0 0 0 1.6797 3.0999 -1.6433 H 0 0 0 0 0 0 0.0943 3.2994 -2.3885 H 0 0 0 0 0 0 -0.8167 4.1590 -0.2115 H 0 0 0 0 0 0 0.7646 3.9722 0.5215 H 0 0 0 0 0 0 -0.8765 1.6681 -0.6581 H 0 0 0 0 0 0 0.6469 1.4833 0.1748 H 0 0 0 0 0 0 -1.8462 0.0097 1.0446 H 0 0 0 0 0 0 -2.0710 3.8791 5.2343 H 0 0 0 0 0 0 -0.3580 5.2722 5.5404 H 0 0 0 0 0 0 0.5372 3.9589 4.8182 H 0 0 0 0 0 0 -1.8831 6.0320 2.8607 H 0 0 0 0 0 0 -1.2305 7.5158 0.9913 H 0 0 0 0 0 0 1.1742 7.9835 0.5473 H 0 0 0 0 0 0 2.9231 6.9696 1.9954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC01281434 > -28.5056 > 0.000159445 > 1 > ZINC01281434-1157 $$$$ ZINC01281434 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3804 1.0080 -2.4540 C 0 0 0 0 0 0 -0.4258 1.5757 -1.2775 C 0 0 0 0 0 0 -0.0551 0.9353 0.0689 C 0 0 0 0 0 0 -0.8697 1.5066 1.2131 C 0 0 0 0 0 0 -1.9901 0.8350 1.7270 C 0 0 0 0 0 0 -2.6662 1.4814 2.7683 C 0 0 0 0 0 0 -3.7621 0.9028 3.3278 O 0 0 0 0 0 0 -2.2661 2.6698 3.2402 N 0 0 0 0 0 0 -3.9705 0.0731 2.9366 H 0 0 0 0 0 0 -1.2023 3.2089 2.6742 C 0 0 0 0 0 0 -0.4803 2.6998 1.6883 N 0 0 0 0 0 0 -0.8263 4.4223 3.1786 N 0 0 0 0 0 0 0.3926 5.1481 2.8597 C 0 0 0 0 0 0 0.4878 6.5376 3.4803 C 0 0 0 0 0 0 -0.6847 7.2971 3.7031 C 0 0 0 0 0 0 -0.6077 8.5846 4.2682 C 0 0 0 0 0 0 0.6440 9.1294 4.6088 C 0 0 0 0 0 0 1.8172 8.3876 4.3757 C 0 0 0 0 0 0 1.7462 7.0993 3.8097 C 0 0 0 0 0 0 3.2188 6.2398 3.5266 Cl 0 0 0 0 0 0 0.0926 1.4889 -3.3895 H 0 0 0 0 0 0 1.4497 1.1713 -2.3146 H 0 0 0 0 0 0 0.2160 -0.0638 -2.5681 H 0 0 0 0 0 0 -1.4909 1.4342 -1.4641 H 0 0 0 0 0 0 -0.2674 2.6536 -1.2157 H 0 0 0 0 0 0 -0.2002 -0.1444 0.0271 H 0 0 0 0 0 0 1.0028 1.0964 0.2812 H 0 0 0 0 0 0 -2.2999 -0.1189 1.3294 H 0 0 0 0 0 0 -1.3600 4.7143 3.9794 H 0 0 0 0 0 0 1.2304 4.5301 3.1825 H 0 0 0 0 0 0 0.4757 5.2446 1.7764 H 0 0 0 0 0 0 -1.6526 6.9010 3.4319 H 0 0 0 0 0 0 -1.5100 9.1556 4.4358 H 0 0 0 0 0 0 0.7057 10.1175 5.0413 H 0 0 0 0 0 0 2.7796 8.8080 4.6281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC01281434 > -131.543 > 7.59747e-05 > 1 > ZINC01281434-1158 $$$$ ZINC01281436 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.1152 1.8176 -3.9283 C 0 0 0 0 0 0 -4.1331 2.5650 -3.0184 C 0 0 0 0 0 0 -4.7666 2.9863 -1.6845 C 0 0 0 0 0 0 -3.7821 3.7265 -0.7996 C 0 0 0 0 0 0 -3.8202 5.0710 -0.6441 C 0 0 0 0 0 0 -2.8541 5.7359 0.2254 C 0 0 0 0 0 0 -2.8107 6.9480 0.4197 O 0 0 0 0 0 0 -1.9737 4.9105 0.8282 N 0 0 0 0 0 0 -1.3020 5.3624 1.4236 H 0 0 0 0 0 0 -1.9663 3.5254 0.6525 C 0 0 0 0 0 0 -2.8305 2.9533 -0.1231 N 0 0 0 0 0 0 -0.9738 2.8760 1.3687 N 0 0 0 0 0 0 -0.7892 1.4333 1.3999 C 0 0 1 0 0 0 -1.7730 0.9826 1.5466 H 0 0 0 0 0 0 -0.2144 0.8924 0.0784 C 0 0 0 0 0 0 0.0856 1.0378 2.5763 C 0 0 0 0 0 0 1.3922 1.5593 2.7042 C 0 0 0 0 0 0 2.1953 1.1977 3.8034 C 0 0 0 0 0 0 1.6959 0.3151 4.7803 C 0 0 0 0 0 0 0.3939 -0.2070 4.6568 C 0 0 0 0 0 0 -0.4093 0.1535 3.5573 C 0 0 0 0 0 0 -5.4808 0.9082 -3.4504 H 0 0 0 0 0 0 -5.9776 2.4382 -4.1733 H 0 0 0 0 0 0 -4.6361 1.5305 -4.8647 H 0 0 0 0 0 0 -3.7569 3.4471 -3.5380 H 0 0 0 0 0 0 -3.2665 1.9313 -2.8242 H 0 0 0 0 0 0 -5.1252 2.1077 -1.1463 H 0 0 0 0 0 0 -5.6402 3.6143 -1.8645 H 0 0 0 0 0 0 -4.5580 5.6656 -1.1614 H 0 0 0 0 0 0 -0.3994 3.3370 2.0569 H 0 0 0 0 0 0 -0.0978 -0.1907 0.1234 H 0 0 0 0 0 0 0.7621 1.3218 -0.1449 H 0 0 0 0 0 0 -0.8716 1.1102 -0.7638 H 0 0 0 0 0 0 1.7871 2.2304 1.9550 H 0 0 0 0 0 0 3.1962 1.5943 3.8964 H 0 0 0 0 0 0 2.3119 0.0366 5.6233 H 0 0 0 0 0 0 0.0107 -0.8848 5.4061 H 0 0 0 0 0 0 -1.4080 -0.2507 3.4725 H 0 0 0 0 0 0 1 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 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 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281436 > 13_S_12_16_15_14 > -27.374 > 8.0981e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC01281436-1159 $$$$ ZINC01281436 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0796 1.7561 -3.8780 C 0 0 0 0 0 0 -4.1055 2.5237 -2.9733 C 0 0 0 0 0 0 -4.7245 2.9206 -1.6244 C 0 0 0 0 0 0 -3.7452 3.6824 -0.7530 C 0 0 0 0 0 0 -3.7874 5.0811 -0.6457 C 0 0 0 0 0 0 -2.8122 5.6606 0.1740 C 0 0 0 0 0 0 -2.7791 7.0100 0.3383 O 0 0 0 0 0 0 -1.8946 4.9215 0.8111 N 0 0 0 0 0 0 -3.4573 7.4482 -0.1441 H 0 0 0 0 0 0 -1.9459 3.6141 0.6290 C 0 0 0 0 0 0 -2.8196 2.9509 -0.1141 N 0 0 0 0 0 0 -0.9886 2.8962 1.2952 N 0 0 0 0 0 0 -0.8185 1.4550 1.3589 C 0 0 1 0 0 0 -1.8122 1.0244 1.4941 H 0 0 0 0 0 0 -0.2261 0.8939 0.0555 C 0 0 0 0 0 0 0.0376 1.0529 2.5488 C 0 0 0 0 0 0 1.3143 1.6258 2.7405 C 0 0 0 0 0 0 2.1021 1.2502 3.8462 C 0 0 0 0 0 0 1.6178 0.2997 4.7654 C 0 0 0 0 0 0 0.3463 -0.2759 4.5775 C 0 0 0 0 0 0 -0.4414 0.0995 3.4715 C 0 0 0 0 0 0 -5.4135 0.8324 -3.4040 H 0 0 0 0 0 0 -5.9620 2.3536 -4.1090 H 0 0 0 0 0 0 -4.6037 1.4891 -4.8221 H 0 0 0 0 0 0 -3.7583 3.4195 -3.4893 H 0 0 0 0 0 0 -3.2194 1.9127 -2.7934 H 0 0 0 0 0 0 -5.0491 2.0298 -1.0848 H 0 0 0 0 0 0 -5.6159 3.5283 -1.7813 H 0 0 0 0 0 0 -4.5302 5.6596 -1.1725 H 0 0 0 0 0 0 -0.4229 3.4522 1.9139 H 0 0 0 0 0 0 -0.1329 -0.1910 0.1088 H 0 0 0 0 0 0 0.7642 1.3026 -0.1454 H 0 0 0 0 0 0 -0.8606 1.1239 -0.8006 H 0 0 0 0 0 0 1.6937 2.3507 2.0347 H 0 0 0 0 0 0 3.0785 1.6905 3.9879 H 0 0 0 0 0 0 2.2217 0.0116 5.6136 H 0 0 0 0 0 0 -0.0258 -1.0052 5.2823 H 0 0 0 0 0 0 -1.4165 -0.3451 3.3348 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281436 > 13_S_12_16_15_14 > -133.799 > 6.04503e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC01281436-1160 $$$$ ZINC01281436 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0796 1.7561 -3.8780 C 0 0 0 0 0 0 -4.1055 2.5237 -2.9733 C 0 0 0 0 0 0 -4.7245 2.9206 -1.6244 C 0 0 0 0 0 0 -3.7452 3.6824 -0.7530 C 0 0 0 0 0 0 -3.7874 5.0811 -0.6457 C 0 0 0 0 0 0 -2.8122 5.6606 0.1740 C 0 0 0 0 0 0 -2.7791 7.0100 0.3383 O 0 0 0 0 0 0 -1.8946 4.9215 0.8111 N 0 0 0 0 0 0 -3.4573 7.4482 -0.1441 H 0 0 0 0 0 0 -1.9459 3.6141 0.6290 C 0 0 0 0 0 0 -2.8196 2.9509 -0.1141 N 0 0 0 0 0 0 -0.9886 2.8962 1.2952 N 0 0 0 0 0 0 -0.8185 1.4550 1.3589 C 0 0 1 0 0 0 -1.8122 1.0244 1.4941 H 0 0 0 0 0 0 -0.2261 0.8939 0.0555 C 0 0 0 0 0 0 0.0376 1.0529 2.5488 C 0 0 0 0 0 0 1.3143 1.6258 2.7405 C 0 0 0 0 0 0 2.1021 1.2502 3.8462 C 0 0 0 0 0 0 1.6178 0.2997 4.7654 C 0 0 0 0 0 0 0.3463 -0.2759 4.5775 C 0 0 0 0 0 0 -0.4414 0.0995 3.4715 C 0 0 0 0 0 0 -5.4135 0.8324 -3.4040 H 0 0 0 0 0 0 -5.9620 2.3536 -4.1090 H 0 0 0 0 0 0 -4.6037 1.4891 -4.8221 H 0 0 0 0 0 0 -3.7583 3.4195 -3.4893 H 0 0 0 0 0 0 -3.2194 1.9127 -2.7934 H 0 0 0 0 0 0 -5.0491 2.0298 -1.0848 H 0 0 0 0 0 0 -5.6159 3.5283 -1.7813 H 0 0 0 0 0 0 -4.5302 5.6596 -1.1725 H 0 0 0 0 0 0 -0.4229 3.4522 1.9139 H 0 0 0 0 0 0 -0.1329 -0.1910 0.1088 H 0 0 0 0 0 0 0.7642 1.3026 -0.1454 H 0 0 0 0 0 0 -0.8606 1.1239 -0.8006 H 0 0 0 0 0 0 1.6937 2.3507 2.0347 H 0 0 0 0 0 0 3.0785 1.6905 3.9879 H 0 0 0 0 0 0 2.2217 0.0116 5.6136 H 0 0 0 0 0 0 -0.0258 -1.0052 5.2823 H 0 0 0 0 0 0 -1.4165 -0.3451 3.3348 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281436 > 13_S_12_16_15_14 > -133.799 > 6.04503e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC01281436-1161 $$$$ ZINC01281436 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0320 1.3916 -3.4903 C 0 0 0 0 0 0 -4.0678 2.0523 -2.4982 C 0 0 0 0 0 0 -4.7387 3.1810 -1.6933 C 0 0 0 0 0 0 -3.7845 3.9374 -0.7800 C 0 0 0 0 0 0 -3.7849 5.2792 -0.6536 C 0 0 0 0 0 0 -2.8199 5.9203 0.2425 C 0 0 0 0 0 0 -2.8016 7.1390 0.3835 O 0 0 0 0 0 0 -1.9204 5.0879 0.9268 N 0 0 0 0 0 0 -2.9167 2.1707 -0.1872 H 0 0 0 0 0 0 -1.9648 3.8073 0.7561 C 0 0 0 0 0 0 -2.8742 3.1693 -0.0744 N 0 0 0 0 0 0 -1.0681 3.0063 1.4320 N 0 0 0 0 0 0 -0.8064 1.5832 1.2772 C 0 0 1 0 0 0 -1.7688 1.0700 1.2898 H 0 0 0 0 0 0 -0.1034 1.2711 -0.0563 C 0 0 0 0 0 0 0.0058 1.0500 2.4439 C 0 0 0 0 0 0 1.2301 1.6580 2.8006 C 0 0 0 0 0 0 1.9787 1.1617 3.8854 C 0 0 0 0 0 0 1.5082 0.0557 4.6187 C 0 0 0 0 0 0 0.2895 -0.5548 4.2660 C 0 0 0 0 0 0 -0.4598 -0.0595 3.1809 C 0 0 0 0 0 0 -5.8874 0.9495 -2.9782 H 0 0 0 0 0 0 -5.4125 2.1141 -4.2133 H 0 0 0 0 0 0 -4.5344 0.5982 -4.0491 H 0 0 0 0 0 0 -3.2130 2.4536 -3.0453 H 0 0 0 0 0 0 -3.6781 1.2842 -1.8302 H 0 0 0 0 0 0 -5.5612 2.7888 -1.0932 H 0 0 0 0 0 0 -5.1851 3.8935 -2.3895 H 0 0 0 0 0 0 -4.4823 5.8970 -1.1991 H 0 0 0 0 0 0 -0.4874 3.4560 2.1267 H 0 0 0 0 0 0 0.0658 0.1990 -0.1631 H 0 0 0 0 0 0 0.8680 1.7628 -0.1197 H 0 0 0 0 0 0 -0.6903 1.5956 -0.9153 H 0 0 0 0 0 0 1.6053 2.5034 2.2413 H 0 0 0 0 0 0 2.9148 1.6293 4.1554 H 0 0 0 0 0 0 2.0822 -0.3239 5.4518 H 0 0 0 0 0 0 -0.0712 -1.4029 4.8301 H 0 0 0 0 0 0 -1.3947 -0.5353 2.9227 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281436 > 13_S_12_16_15_14 > -28.2064 > 8.88035e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC01281436-1162 $$$$ ZINC01281437 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.5001 5.1444 1.1602 C 0 0 0 0 0 0 -3.1423 4.4415 1.2763 C 0 0 0 0 0 0 -2.6699 3.8442 -0.0568 C 0 0 0 0 0 0 -1.3275 3.1516 0.0784 C 0 0 0 0 0 0 -1.2165 1.8057 0.1739 C 0 0 0 0 0 0 0.0998 1.1852 0.2908 C 0 0 0 0 0 0 0.2940 -0.0241 0.3846 O 0 0 0 0 0 0 1.1350 2.0501 0.2885 N 0 0 0 0 0 0 2.0444 1.6293 0.3638 H 0 0 0 0 0 0 0.9868 3.4343 0.1807 C 0 0 0 0 0 0 -0.1887 3.9668 0.0769 N 0 0 0 0 0 0 2.1863 4.1277 0.1952 N 0 0 0 0 0 0 2.3010 5.5776 0.1623 C 0 0 2 0 0 0 1.5743 5.9777 0.8725 H 0 0 0 0 0 0 1.9715 6.1550 -1.2259 C 0 0 0 0 0 0 3.6841 6.0087 0.6170 C 0 0 0 0 0 0 4.8357 5.5527 -0.0623 C 0 0 0 0 0 0 6.1167 5.9469 0.3708 C 0 0 0 0 0 0 6.2528 6.7966 1.4853 C 0 0 0 0 0 0 5.1076 7.2534 2.1655 C 0 0 0 0 0 0 3.8262 6.8604 1.7323 C 0 0 0 0 0 0 -4.4589 5.9646 0.4428 H 0 0 0 0 0 0 -5.2770 4.4520 0.8346 H 0 0 0 0 0 0 -4.8064 5.5592 2.1208 H 0 0 0 0 0 0 -3.2052 3.6532 2.0275 H 0 0 0 0 0 0 -2.3975 5.1514 1.6394 H 0 0 0 0 0 0 -2.5829 4.6295 -0.8092 H 0 0 0 0 0 0 -3.4087 3.1365 -0.4354 H 0 0 0 0 0 0 -2.0949 1.1780 0.1679 H 0 0 0 0 0 0 3.0719 3.6919 0.3996 H 0 0 0 0 0 0 2.0521 7.2423 -1.2202 H 0 0 0 0 0 0 2.6468 5.7767 -1.9931 H 0 0 0 0 0 0 0.9541 5.9095 -1.5309 H 0 0 0 0 0 0 4.7408 4.9073 -0.9237 H 0 0 0 0 0 0 6.9959 5.6005 -0.1535 H 0 0 0 0 0 0 7.2353 7.1001 1.8174 H 0 0 0 0 0 0 5.2118 7.9060 3.0204 H 0 0 0 0 0 0 2.9533 7.2144 2.2623 H 0 0 0 0 0 0 1 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 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 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281437 > 13_R_12_16_15_14 > -27.3293 > 0.000155266 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC01281437-1163 $$$$ ZINC01281437 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.3963 5.2218 1.2094 C 0 0 0 0 0 0 -3.0458 4.4945 1.2713 C 0 0 0 0 0 0 -2.6141 3.9133 -0.0837 C 0 0 0 0 0 0 -1.2821 3.1945 0.0051 C 0 0 0 0 0 0 -1.2046 1.7967 0.1044 C 0 0 0 0 0 0 0.0850 1.2618 0.2018 C 0 0 0 0 0 0 0.2552 -0.0836 0.3018 O 0 0 0 0 0 0 1.1747 2.0406 0.2025 N 0 0 0 0 0 0 -0.5610 -0.5510 0.2986 H 0 0 0 0 0 0 0.9806 3.3438 0.1066 C 0 0 0 0 0 0 -0.1850 3.9669 0.0129 N 0 0 0 0 0 0 2.1201 4.1035 0.1195 N 0 0 0 0 0 0 2.2424 5.5509 0.1204 C 0 0 2 0 0 0 1.4879 5.9324 0.8107 H 0 0 0 0 0 0 1.9650 6.1459 -1.2700 C 0 0 0 0 0 0 3.6084 5.9885 0.6234 C 0 0 0 0 0 0 4.7870 5.4765 0.0369 C 0 0 0 0 0 0 6.0498 5.8847 0.5088 C 0 0 0 0 0 0 6.1409 6.8070 1.5690 C 0 0 0 0 0 0 4.9688 7.3218 2.1559 C 0 0 0 0 0 0 3.7058 6.9138 1.6836 C 0 0 0 0 0 0 -4.3631 6.0563 0.5081 H 0 0 0 0 0 0 -5.1953 4.5498 0.8947 H 0 0 0 0 0 0 -4.6662 5.6228 2.1869 H 0 0 0 0 0 0 -3.0976 3.6926 2.0085 H 0 0 0 0 0 0 -2.2779 5.1846 1.6246 H 0 0 0 0 0 0 -2.5295 4.7108 -0.8233 H 0 0 0 0 0 0 -3.3712 3.2242 -0.4584 H 0 0 0 0 0 0 -2.0945 1.1868 0.1082 H 0 0 0 0 0 0 2.9572 3.5734 0.2932 H 0 0 0 0 0 0 2.0311 7.2338 -1.2452 H 0 0 0 0 0 0 2.6788 5.7867 -2.0114 H 0 0 0 0 0 0 0.9649 5.8887 -1.6194 H 0 0 0 0 0 0 4.7230 4.7737 -0.7814 H 0 0 0 0 0 0 6.9484 5.4911 0.0562 H 0 0 0 0 0 0 7.1093 7.1201 1.9314 H 0 0 0 0 0 0 5.0380 8.0294 2.9692 H 0 0 0 0 0 0 2.8110 7.3118 2.1398 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281437 > 13_R_12_16_15_14 > -133.751 > 0.000130007 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC01281437-1164 $$$$ ZINC01281437 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.1385 5.4365 1.2689 C 0 0 0 0 0 0 -2.7353 4.8298 1.1520 C 0 0 0 0 0 0 -2.6699 3.7046 0.1024 C 0 0 0 0 0 0 -1.3252 2.9938 0.0384 C 0 0 0 0 0 0 -1.1987 1.6586 -0.0935 C 0 0 0 0 0 0 0.1374 1.0596 -0.1301 C 0 0 0 0 0 0 0.2834 -0.1521 -0.2564 O 0 0 0 0 0 0 1.2371 1.9242 -0.0157 N 0 0 0 0 0 0 -0.3403 4.7830 0.2712 H 0 0 0 0 0 0 1.0502 3.1971 0.1100 C 0 0 0 0 0 0 -0.2010 3.7948 0.1461 N 0 0 0 0 0 0 2.1443 4.0295 0.2227 N 0 0 0 0 0 0 2.2002 5.4836 0.2208 C 0 0 2 0 0 0 1.4408 5.8416 0.9172 H 0 0 0 0 0 0 1.9000 6.0666 -1.1718 C 0 0 0 0 0 0 3.5446 5.9767 0.7254 C 0 0 0 0 0 0 4.7429 5.5170 0.1348 C 0 0 0 0 0 0 5.9878 5.9749 0.6082 C 0 0 0 0 0 0 6.0417 6.8942 1.6732 C 0 0 0 0 0 0 4.8501 7.3566 2.2639 C 0 0 0 0 0 0 3.6045 6.8996 1.7909 C 0 0 0 0 0 0 -4.4650 5.8676 0.3218 H 0 0 0 0 0 0 -4.8715 4.6847 1.5640 H 0 0 0 0 0 0 -4.1602 6.2285 2.0182 H 0 0 0 0 0 0 -2.4343 4.4384 2.1254 H 0 0 0 0 0 0 -2.0337 5.6263 0.9045 H 0 0 0 0 0 0 -2.9099 4.0901 -0.8896 H 0 0 0 0 0 0 -3.4378 2.9638 0.3331 H 0 0 0 0 0 0 -2.0622 1.0152 -0.1713 H 0 0 0 0 0 0 3.0477 3.5856 0.3162 H 0 0 0 0 0 0 1.9253 7.1567 -1.1488 H 0 0 0 0 0 0 2.6344 5.7385 -1.9083 H 0 0 0 0 0 0 0.9169 5.7709 -1.5369 H 0 0 0 0 0 0 4.7145 4.8166 -0.6879 H 0 0 0 0 0 0 6.9024 5.6212 0.1539 H 0 0 0 0 0 0 6.9971 7.2443 2.0370 H 0 0 0 0 0 0 4.8927 8.0613 3.0820 H 0 0 0 0 0 0 2.6980 7.2600 2.2551 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281437 > 13_R_12_16_15_14 > -28.1219 > 4.8178e-05 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC01281437-1165 $$$$ ZINC01281437 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.3963 5.2218 1.2094 C 0 0 0 0 0 0 -3.0458 4.4945 1.2713 C 0 0 0 0 0 0 -2.6141 3.9133 -0.0837 C 0 0 0 0 0 0 -1.2821 3.1945 0.0051 C 0 0 0 0 0 0 -1.2046 1.7967 0.1044 C 0 0 0 0 0 0 0.0850 1.2618 0.2018 C 0 0 0 0 0 0 0.2552 -0.0836 0.3018 O 0 0 0 0 0 0 1.1747 2.0406 0.2025 N 0 0 0 0 0 0 -0.5610 -0.5510 0.2986 H 0 0 0 0 0 0 0.9806 3.3438 0.1066 C 0 0 0 0 0 0 -0.1850 3.9669 0.0129 N 0 0 0 0 0 0 2.1201 4.1035 0.1195 N 0 0 0 0 0 0 2.2424 5.5509 0.1204 C 0 0 2 0 0 0 1.4879 5.9324 0.8107 H 0 0 0 0 0 0 1.9650 6.1459 -1.2700 C 0 0 0 0 0 0 3.6084 5.9885 0.6234 C 0 0 0 0 0 0 4.7870 5.4765 0.0369 C 0 0 0 0 0 0 6.0498 5.8847 0.5088 C 0 0 0 0 0 0 6.1409 6.8070 1.5690 C 0 0 0 0 0 0 4.9688 7.3218 2.1559 C 0 0 0 0 0 0 3.7058 6.9138 1.6836 C 0 0 0 0 0 0 -4.3631 6.0563 0.5081 H 0 0 0 0 0 0 -5.1953 4.5498 0.8947 H 0 0 0 0 0 0 -4.6662 5.6228 2.1869 H 0 0 0 0 0 0 -3.0976 3.6926 2.0085 H 0 0 0 0 0 0 -2.2779 5.1846 1.6246 H 0 0 0 0 0 0 -2.5295 4.7108 -0.8233 H 0 0 0 0 0 0 -3.3712 3.2242 -0.4584 H 0 0 0 0 0 0 -2.0945 1.1868 0.1082 H 0 0 0 0 0 0 2.9572 3.5734 0.2932 H 0 0 0 0 0 0 2.0311 7.2338 -1.2452 H 0 0 0 0 0 0 2.6788 5.7867 -2.0114 H 0 0 0 0 0 0 0.9649 5.8887 -1.6194 H 0 0 0 0 0 0 4.7230 4.7737 -0.7814 H 0 0 0 0 0 0 6.9484 5.4911 0.0562 H 0 0 0 0 0 0 7.1093 7.1201 1.9314 H 0 0 0 0 0 0 5.0380 8.0294 2.9692 H 0 0 0 0 0 0 2.8110 7.3118 2.1398 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01281437 > 13_R_12_16_15_14 > -133.751 > 0.000130007 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC01281437-1166 $$$$ ZINC01281445 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.1085 6.3715 -2.5730 C 0 0 0 0 0 0 -3.8920 5.9793 -1.1066 C 0 0 0 0 0 0 -3.5104 4.5014 -0.9401 C 0 0 0 0 0 0 -3.3049 4.1312 0.5161 C 0 0 0 0 0 0 -4.2336 3.4481 1.2257 C 0 0 0 0 0 0 -3.9820 3.1053 2.6221 C 0 0 0 0 0 0 -4.7645 2.4899 3.3413 O 0 0 0 0 0 0 -2.7904 3.5166 3.1008 N 0 0 0 0 0 0 -2.6066 3.2640 4.0557 H 0 0 0 0 0 0 -1.8509 4.2180 2.3405 C 0 0 0 0 0 0 -2.0912 4.5093 1.1022 N 0 0 0 0 0 0 -0.6960 4.5411 3.0368 N 0 0 0 0 0 0 0.3978 5.2348 2.6638 C 0 0 0 0 0 0 1.3558 4.6718 1.7814 C 0 0 0 0 0 0 2.5026 5.4127 1.4291 C 0 0 0 0 0 0 2.7066 6.7012 1.9534 C 0 0 0 0 0 0 1.7622 7.2588 2.8330 C 0 0 0 0 0 0 0.6079 6.5330 3.1920 C 0 0 0 0 0 0 -0.4040 7.1725 4.1285 C 0 0 0 0 0 0 1.1772 3.2792 1.1992 C 0 0 0 0 0 0 -4.3745 7.4255 -2.6580 H 0 0 0 0 0 0 -3.2045 6.2094 -3.1610 H 0 0 0 0 0 0 -4.9119 5.7885 -3.0240 H 0 0 0 0 0 0 -4.7983 6.1889 -0.5372 H 0 0 0 0 0 0 -3.1085 6.6057 -0.6769 H 0 0 0 0 0 0 -4.2798 3.8621 -1.3751 H 0 0 0 0 0 0 -2.5895 4.2897 -1.4855 H 0 0 0 0 0 0 -5.1668 3.1516 0.7709 H 0 0 0 0 0 0 -0.6924 4.4422 4.0368 H 0 0 0 0 0 0 3.2334 4.9958 0.7516 H 0 0 0 0 0 0 3.5867 7.2636 1.6770 H 0 0 0 0 0 0 1.9279 8.2520 3.2243 H 0 0 0 0 0 0 -0.4568 6.6249 5.0691 H 0 0 0 0 0 0 -0.1395 8.2057 4.3546 H 0 0 0 0 0 0 -1.3937 7.1776 3.6699 H 0 0 0 0 0 0 0.4020 3.2913 0.4326 H 0 0 0 0 0 0 2.0978 2.9168 0.7421 H 0 0 0 0 0 0 0.8867 2.5680 1.9723 H 0 0 0 0 0 0 1 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 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 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01281445 > -27.8698 > 6.80436e-05 > 1 > ZINC01281445-1167 $$$$ ZINC01281445 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.8884 6.3294 -2.5901 C 0 0 0 0 0 0 -3.6986 5.9515 -1.1145 C 0 0 0 0 0 0 -3.4052 4.4575 -0.9099 C 0 0 0 0 0 0 -3.2294 4.1092 0.5551 C 0 0 0 0 0 0 -4.2610 3.5218 1.3038 C 0 0 0 0 0 0 -3.9723 3.2749 2.6508 C 0 0 0 0 0 0 -4.9139 2.7099 3.4527 O 0 0 0 0 0 0 -2.7852 3.5847 3.1889 N 0 0 0 0 0 0 -5.7088 2.5143 2.9894 H 0 0 0 0 0 0 -1.8895 4.1349 2.3878 C 0 0 0 0 0 0 -2.0460 4.4180 1.1035 N 0 0 0 0 0 0 -0.6980 4.4461 2.9882 N 0 0 0 0 0 0 0.3451 5.2094 2.6088 C 0 0 0 0 0 0 1.2750 4.7507 1.6404 C 0 0 0 0 0 0 2.3670 5.5656 1.2771 C 0 0 0 0 0 0 2.5470 6.8243 1.8779 C 0 0 0 0 0 0 1.6347 7.2758 2.8479 C 0 0 0 0 0 0 0.5351 6.4746 3.2187 C 0 0 0 0 0 0 -0.4413 6.9934 4.2616 C 0 0 0 0 0 0 1.1257 3.3887 0.9831 C 0 0 0 0 0 0 -4.0897 7.3961 -2.6945 H 0 0 0 0 0 0 -2.9943 6.1041 -3.1726 H 0 0 0 0 0 0 -4.7247 5.7890 -3.0345 H 0 0 0 0 0 0 -4.5907 6.2255 -0.5503 H 0 0 0 0 0 0 -2.8793 6.5362 -0.6926 H 0 0 0 0 0 0 -4.2084 3.8525 -1.3308 H 0 0 0 0 0 0 -2.4955 4.1789 -1.4436 H 0 0 0 0 0 0 -5.2132 3.2873 0.8544 H 0 0 0 0 0 0 -0.7724 4.3122 3.9809 H 0 0 0 0 0 0 3.0747 5.2261 0.5354 H 0 0 0 0 0 0 3.3862 7.4430 1.5950 H 0 0 0 0 0 0 1.7825 8.2438 3.3034 H 0 0 0 0 0 0 -0.4282 6.3556 5.1453 H 0 0 0 0 0 0 -0.1944 8.0084 4.5722 H 0 0 0 0 0 0 -1.4544 7.0035 3.8576 H 0 0 0 0 0 0 0.3491 3.4262 0.2196 H 0 0 0 0 0 0 2.0543 3.0717 0.5095 H 0 0 0 0 0 0 0.8503 2.6309 1.7167 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01281445 > -134.656 > 5.55431e-05 > 1 > ZINC01281445-1168 $$$$ ZINC01281445 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.8884 6.3294 -2.5901 C 0 0 0 0 0 0 -3.6986 5.9515 -1.1145 C 0 0 0 0 0 0 -3.4052 4.4575 -0.9099 C 0 0 0 0 0 0 -3.2294 4.1092 0.5551 C 0 0 0 0 0 0 -4.2610 3.5218 1.3038 C 0 0 0 0 0 0 -3.9723 3.2749 2.6508 C 0 0 0 0 0 0 -4.9139 2.7099 3.4527 O 0 0 0 0 0 0 -2.7852 3.5847 3.1889 N 0 0 0 0 0 0 -5.7088 2.5143 2.9894 H 0 0 0 0 0 0 -1.8895 4.1349 2.3878 C 0 0 0 0 0 0 -2.0460 4.4180 1.1035 N 0 0 0 0 0 0 -0.6980 4.4461 2.9882 N 0 0 0 0 0 0 0.3451 5.2094 2.6088 C 0 0 0 0 0 0 1.2750 4.7507 1.6404 C 0 0 0 0 0 0 2.3670 5.5656 1.2771 C 0 0 0 0 0 0 2.5470 6.8243 1.8779 C 0 0 0 0 0 0 1.6347 7.2758 2.8479 C 0 0 0 0 0 0 0.5351 6.4746 3.2187 C 0 0 0 0 0 0 -0.4413 6.9934 4.2616 C 0 0 0 0 0 0 1.1257 3.3887 0.9831 C 0 0 0 0 0 0 -4.0897 7.3961 -2.6945 H 0 0 0 0 0 0 -2.9943 6.1041 -3.1726 H 0 0 0 0 0 0 -4.7247 5.7890 -3.0345 H 0 0 0 0 0 0 -4.5907 6.2255 -0.5503 H 0 0 0 0 0 0 -2.8793 6.5362 -0.6926 H 0 0 0 0 0 0 -4.2084 3.8525 -1.3308 H 0 0 0 0 0 0 -2.4955 4.1789 -1.4436 H 0 0 0 0 0 0 -5.2132 3.2873 0.8544 H 0 0 0 0 0 0 -0.7724 4.3122 3.9809 H 0 0 0 0 0 0 3.0747 5.2261 0.5354 H 0 0 0 0 0 0 3.3862 7.4430 1.5950 H 0 0 0 0 0 0 1.7825 8.2438 3.3034 H 0 0 0 0 0 0 -0.4282 6.3556 5.1453 H 0 0 0 0 0 0 -0.1944 8.0084 4.5722 H 0 0 0 0 0 0 -1.4544 7.0035 3.8576 H 0 0 0 0 0 0 0.3491 3.4262 0.2196 H 0 0 0 0 0 0 2.0543 3.0717 0.5095 H 0 0 0 0 0 0 0.8503 2.6309 1.7167 H 0 0 0 0 0 0 1 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 2 0 0 0 4 11 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01281445 > -134.656 > 5.55431e-05 > 1 > ZINC01281445-1169 $$$$ ZINC01291411 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.4391 -0.9825 2.3179 C 0 0 0 0 0 0 -0.9880 -0.9744 0.8540 C 0 0 0 0 0 0 0.1635 -0.0561 0.6098 C 0 0 0 0 0 0 1.4891 -0.4149 0.5361 C 0 0 0 0 0 0 2.3418 0.7338 0.3007 C 0 0 0 0 0 0 3.7389 0.8867 0.1483 C 0 0 0 0 0 0 4.2579 2.1103 -0.0639 N 0 0 0 0 0 0 3.4426 3.1603 -0.1267 C 0 0 0 0 0 0 2.1188 3.1905 -0.0041 N 0 0 0 0 0 0 1.6023 1.9499 0.2098 C 0 0 0 0 0 0 -0.1159 1.6545 0.4126 S 0 0 0 0 0 0 4.5607 -0.1796 0.1984 N 0 0 0 0 0 0 5.8700 -0.3996 -0.0274 C 0 0 0 0 0 0 6.2586 -1.5777 -0.6989 C 0 0 0 0 0 0 7.6210 -1.8467 -0.9311 C 0 0 0 0 0 0 8.6042 -0.9431 -0.4889 C 0 0 0 0 0 0 8.2251 0.2311 0.1894 C 0 0 0 0 0 0 6.8626 0.4988 0.4220 C 0 0 0 0 0 0 9.9191 -1.2152 -0.7205 O 0 0 0 0 0 0 -0.6304 -1.3019 2.9759 H 0 0 0 0 0 0 -1.7568 0.0105 2.6373 H 0 0 0 0 0 0 -2.2778 -1.6633 2.4642 H 0 0 0 0 0 0 -1.8258 -0.6823 0.2193 H 0 0 0 0 0 0 -0.7226 -1.9877 0.5503 H 0 0 0 0 0 0 1.8583 -1.4230 0.6456 H 0 0 0 0 0 0 3.9197 4.1139 -0.2993 H 0 0 0 0 0 0 4.0212 -1.0280 0.2260 H 0 0 0 0 0 0 5.5208 -2.2832 -1.0505 H 0 0 0 0 0 0 7.9126 -2.7474 -1.4508 H 0 0 0 0 0 0 8.9657 0.9348 0.5381 H 0 0 0 0 0 0 6.5851 1.4004 0.9480 H 0 0 0 0 0 0 10.5058 -0.5446 -0.4072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01291411 > -58.5965 > 0.000111549 > 1 > ZINC01291411-1170 $$$$ ZINC01291412 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.0399 11.1968 1.7883 C 0 0 0 0 0 0 -0.8484 10.6175 0.3832 C 0 0 0 0 0 0 0.1374 9.4968 0.3502 C 0 0 0 0 0 0 -0.1570 8.1535 0.3627 C 0 0 0 0 0 0 1.0443 7.3423 0.3350 C 0 0 0 0 0 0 1.2694 5.9466 0.3321 C 0 0 0 0 0 0 2.5290 5.4732 0.3031 N 0 0 0 0 0 0 3.5457 6.3316 0.2784 C 0 0 0 0 0 0 3.5088 7.6610 0.2790 N 0 0 0 0 0 0 2.2320 8.1312 0.3076 C 0 0 0 0 0 0 1.8467 9.8436 0.3151 S 0 0 0 0 0 0 0.2377 5.0805 0.3438 N 0 0 0 0 0 0 0.0923 3.7464 0.2073 C 0 0 0 0 0 0 0.9821 2.8355 0.8182 C 0 0 0 0 0 0 0.7918 1.4474 0.6739 C 0 0 0 0 0 0 -0.2936 0.9556 -0.0759 C 0 0 0 0 0 0 -1.1914 1.8569 -0.6804 C 0 0 0 0 0 0 -0.9992 3.2456 -0.5359 C 0 0 0 0 0 0 -2.2507 1.3940 -1.4058 O 0 0 0 0 0 0 -1.3984 10.4351 2.4811 H 0 0 0 0 0 0 -0.1029 11.5918 2.1821 H 0 0 0 0 0 0 -1.7663 12.0096 1.7798 H 0 0 0 0 0 0 -0.5208 11.4088 -0.2925 H 0 0 0 0 0 0 -1.8094 10.2747 -0.0022 H 0 0 0 0 0 0 -1.1553 7.7446 0.3953 H 0 0 0 0 0 0 4.5310 5.8897 0.2557 H 0 0 0 0 0 0 -0.6290 5.5785 0.2299 H 0 0 0 0 0 0 1.8173 3.1955 1.4016 H 0 0 0 0 0 0 1.4820 0.7614 1.1418 H 0 0 0 0 0 0 -0.4265 -0.1115 -0.1772 H 0 0 0 0 0 0 -1.6972 3.9195 -1.0099 H 0 0 0 0 0 0 -2.2874 0.4520 -1.4671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01291412 > -44.0633 > 0.000110791 > 1 > ZINC01291412-1171 $$$$ ZINC01292227 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.6080 7.6552 -0.3470 C 0 0 0 0 0 0 -0.8622 6.1671 -0.2199 C 0 0 0 0 0 0 -2.1761 5.6832 -0.0891 C 0 0 0 0 0 0 -2.4298 4.2992 0.0267 C 0 0 0 0 0 0 -1.3385 3.3788 0.0095 C 0 0 0 0 0 0 -0.0182 3.8763 -0.1247 C 0 0 0 0 0 0 0.2116 5.2600 -0.2390 C 0 0 0 0 0 0 1.0857 3.0561 -0.1528 O 0 0 0 0 0 0 0.9648 1.6935 -0.0139 C 0 0 0 0 0 0 -0.2503 1.1065 0.0992 C 0 0 0 0 0 0 -1.4880 1.8993 0.1261 C 0 0 0 0 0 0 -2.5693 1.3156 0.2437 O 0 0 0 0 0 0 -0.4375 -0.2156 0.2326 O 0 0 0 0 0 0 2.2508 0.9677 -0.0911 C 0 0 0 0 0 0 3.3811 1.5273 0.5399 C 0 0 0 0 0 0 4.6267 0.8710 0.4913 C 0 0 0 0 0 0 4.7615 -0.3610 -0.1956 C 0 0 0 0 0 0 3.6297 -0.9121 -0.8276 C 0 0 0 0 0 0 2.3838 -0.2575 -0.7799 C 0 0 0 0 0 0 5.9382 -1.0705 -0.2944 O 0 0 0 0 0 0 7.0944 -0.5409 0.3370 C 0 0 0 0 0 0 -3.8818 3.8622 0.1655 C 0 0 0 0 0 0 -0.6930 7.9634 -1.3893 H 0 0 0 0 0 0 -1.3301 8.2236 0.2398 H 0 0 0 0 0 0 0.3902 7.9141 0.0075 H 0 0 0 0 0 0 -2.9980 6.3852 -0.0786 H 0 0 0 0 0 0 1.2249 5.6197 -0.3436 H 0 0 0 0 0 0 -1.3782 -0.3217 0.3219 H 0 0 0 0 0 0 3.2949 2.4658 1.0682 H 0 0 0 0 0 0 5.4633 1.3350 0.9897 H 0 0 0 0 0 0 3.7208 -1.8489 -1.3572 H 0 0 0 0 0 0 1.5382 -0.7010 -1.2837 H 0 0 0 0 0 0 6.9533 -0.4491 1.4148 H 0 0 0 0 0 0 7.9350 -1.2145 0.1712 H 0 0 0 0 0 0 7.3646 0.4314 -0.0772 H 0 0 0 0 0 0 -4.1675 3.2075 -0.6584 H 0 0 0 0 0 0 -4.0359 3.3298 1.1045 H 0 0 0 0 0 0 -4.5622 4.7139 0.1572 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 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 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 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 21 1 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 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01292227 > 21.8094 > 0.000154309 > 1 > ZINC01292227-1172 $$$$ ZINC01312064 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.2325 4.5423 1.1686 C 0 0 0 0 0 0 5.6280 4.4826 0.6260 C 0 0 0 0 0 0 6.4649 3.4212 0.3273 C 0 0 0 0 0 0 7.6566 3.9943 -0.2514 C 0 0 0 0 0 0 8.8597 3.4720 -0.7874 C 0 0 0 0 0 0 9.8768 4.3184 -1.2751 C 0 0 0 0 0 0 9.7155 5.7162 -1.2385 C 0 0 0 0 0 0 8.5312 6.2671 -0.7160 C 0 0 0 0 0 0 7.5241 5.4118 -0.2355 C 0 0 0 0 0 0 6.2848 5.6617 0.3086 N 0 0 0 0 0 0 5.8828 6.5781 0.4373 H 0 0 0 0 0 0 6.1924 1.9913 0.4910 C 0 0 0 0 0 0 6.7037 1.1075 -0.1963 O 0 0 0 0 0 0 5.2934 1.5631 1.6464 C 0 0 0 0 0 0 3.6771 0.9760 1.0517 S 0 0 0 0 0 0 2.9303 0.6881 2.6108 C 0 0 0 0 0 0 1.7927 0.0072 2.7321 N 0 0 0 0 0 0 1.2593 -0.4120 1.9841 H 0 0 0 0 0 0 1.4392 -0.0549 4.0354 N 0 0 0 0 0 0 2.4273 0.6186 4.6188 C 0 0 0 0 0 0 3.3886 1.1132 3.7832 N 0 0 0 0 0 0 2.4587 0.8095 6.0936 C 0 0 0 0 0 0 4.2084 4.3248 2.2365 H 0 0 0 0 0 0 3.7955 5.5316 1.0306 H 0 0 0 0 0 0 3.5806 3.8358 0.6558 H 0 0 0 0 0 0 8.9943 2.4004 -0.8242 H 0 0 0 0 0 0 10.7837 3.8908 -1.6800 H 0 0 0 0 0 0 10.4974 6.3617 -1.6139 H 0 0 0 0 0 0 8.3996 7.3377 -0.6898 H 0 0 0 0 0 0 5.1766 2.3752 2.3602 H 0 0 0 0 0 0 5.7827 0.7502 2.1823 H 0 0 0 0 0 0 1.5705 1.3494 6.4210 H 0 0 0 0 0 0 2.4846 -0.1572 6.5962 H 0 0 0 0 0 0 3.3404 1.3783 6.3887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01312064 > -3.40159 > 0.000143058 > 1 > ZINC01312064-1173 $$$$ ZINC01318904 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0846 2.5123 3.6502 C 0 0 0 0 0 0 -2.2260 1.1803 3.2154 C 0 0 0 0 0 0 -1.5284 0.7323 2.0767 C 0 0 0 0 0 0 -0.6855 1.6157 1.3700 C 0 0 0 0 0 0 -0.5478 2.9500 1.8065 C 0 0 0 0 0 0 -1.2459 3.3971 2.9451 C 0 0 0 0 0 0 0.0620 1.1383 0.1400 C 0 0 0 0 0 0 -0.7227 1.4336 -1.1535 C 0 0 0 0 0 0 -0.0634 0.9654 -2.4763 C 0 0 1 0 0 0 0.0718 -0.5751 -2.5548 C 0 0 0 0 0 0 0.7209 -1.0511 -3.8658 C 0 0 0 0 0 0 -0.0252 -0.5106 -5.0916 C 0 0 0 0 0 0 -0.1287 1.0280 -5.0423 C 0 0 2 0 0 0 0.8835 1.4328 -5.0766 H 0 0 0 0 0 0 -0.7990 1.5297 -3.7308 C 0 0 1 0 0 0 -0.6741 2.6147 -3.7079 H 0 0 0 0 0 0 -2.3299 1.2781 -3.7467 C 0 0 0 0 0 0 -2.9939 1.9175 -4.9790 C 0 0 0 0 0 0 -2.3742 1.4356 -6.3008 C 0 0 0 0 0 0 -0.8524 1.5629 -6.2816 C 0 0 0 0 0 0 -0.2389 2.0308 -7.2372 O 0 0 0 0 0 0 1.2357 1.5241 -2.5039 O 0 0 0 0 0 0 -2.6200 2.8558 4.5235 H 0 0 0 0 0 0 -2.8705 0.5020 3.7556 H 0 0 0 0 0 0 -1.6449 -0.2905 1.7489 H 0 0 0 0 0 0 0.0912 3.6355 1.2682 H 0 0 0 0 0 0 -1.1384 4.4196 3.2770 H 0 0 0 0 0 0 0.2534 0.0709 0.2444 H 0 0 0 0 0 0 1.0364 1.6272 0.1183 H 0 0 0 0 0 0 -1.7043 0.9698 -1.0557 H 0 0 0 0 0 0 -0.9033 2.5084 -1.2082 H 0 0 0 0 0 0 0.6569 -0.9596 -1.7201 H 0 0 0 0 0 0 -0.9142 -1.0315 -2.4598 H 0 0 0 0 0 0 0.7442 -2.1408 -3.8957 H 0 0 0 0 0 0 1.7607 -0.7226 -3.9025 H 0 0 0 0 0 0 -1.0166 -0.9619 -5.1449 H 0 0 0 0 0 0 0.4978 -0.8166 -5.9993 H 0 0 0 0 0 0 -2.5435 0.2094 -3.7233 H 0 0 0 0 0 0 -2.7985 1.7032 -2.8597 H 0 0 0 0 0 0 -2.9062 3.0036 -4.9170 H 0 0 0 0 0 0 -4.0623 1.7000 -4.9769 H 0 0 0 0 0 0 -2.7713 2.0072 -7.1398 H 0 0 0 0 0 0 -2.6260 0.3905 -6.4783 H 0 0 0 0 0 0 1.7689 1.0989 -1.8507 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 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 15 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 22 44 1 0 0 0 M END > ZINC01318904 > 9_S_22_15_8_10 > 13_R_20_15_12_14 > 15_R_9_13_17_16 > 11.4639 > 5.23168e-05 > 1 > 9_S_22_15_8_10 > 13_R_20_15_12_14 > 15_R_9_13_17_16 > 9_S_22_15_8_10 > 13_R_20_15_12_14 > 15_R_9_13_17_16 > ZINC01318904-1174 $$$$ ZINC01319998 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.2357 6.0104 2.2048 C 0 0 0 0 0 0 4.7159 4.5380 2.1133 C 0 0 1 0 0 0 6.0119 4.5721 1.2679 C 0 0 0 0 0 0 7.1961 4.0755 1.6617 C 0 0 0 0 0 0 7.3163 3.4846 2.9338 C 0 0 0 0 0 0 6.3223 3.4168 3.8488 C 0 0 0 0 0 0 6.8886 2.7298 4.9608 C 0 0 0 0 0 0 8.1806 2.4384 4.6094 C 0 0 0 0 0 0 8.4636 2.8961 3.3556 O 0 0 0 0 0 0 4.9505 4.0051 3.6040 C 0 0 2 0 0 0 4.9466 4.8748 4.2621 H 0 0 0 0 0 0 3.8505 3.0809 4.1507 C 0 0 0 0 0 0 2.4765 3.5187 3.6530 C 0 0 0 0 0 0 2.3576 3.2593 2.1381 C 0 0 2 0 0 0 3.6764 3.6283 1.3498 C 0 0 1 0 0 0 4.2257 2.6951 1.2225 H 0 0 0 0 0 0 3.3694 4.1114 -0.1050 C 0 0 0 0 0 0 2.1127 3.5022 -0.7647 C 0 0 0 0 0 0 0.9527 3.2008 0.2213 C 0 0 2 0 0 0 0.0029 3.4434 -0.2581 H 0 0 0 0 0 0 1.1581 3.9994 1.5182 C 0 0 0 0 0 0 0.9399 1.7526 0.7596 C 0 0 2 0 0 0 1.9790 1.7658 1.8900 C 0 0 0 0 0 0 1.0757 0.5862 -0.2433 C 0 0 0 0 0 0 -0.0479 0.5952 -1.1136 O 0 0 0 0 0 0 -0.3393 1.5147 1.3036 O 0 0 0 0 0 0 4.9126 6.6048 2.8196 H 0 0 0 0 0 0 4.2106 6.5083 1.2369 H 0 0 0 0 0 0 3.2419 6.1026 2.6371 H 0 0 0 0 0 0 5.9504 5.0406 0.2972 H 0 0 0 0 0 0 8.0741 4.1300 1.0355 H 0 0 0 0 0 0 6.4129 2.4798 5.8977 H 0 0 0 0 0 0 8.9967 1.9352 5.1074 H 0 0 0 0 0 0 3.8756 3.0788 5.2409 H 0 0 0 0 0 0 4.0358 2.0520 3.8395 H 0 0 0 0 0 0 2.3185 4.5702 3.8874 H 0 0 0 0 0 0 1.6919 2.9926 4.1983 H 0 0 0 0 0 0 3.2088 5.1867 -0.1077 H 0 0 0 0 0 0 4.2281 3.9474 -0.7560 H 0 0 0 0 0 0 1.7521 4.2146 -1.5077 H 0 0 0 0 0 0 2.3889 2.6301 -1.3499 H 0 0 0 0 0 0 0.2778 3.9210 2.1588 H 0 0 0 0 0 0 1.3349 5.0625 1.3534 H 0 0 0 0 0 0 1.5586 1.2945 2.7795 H 0 0 0 0 0 0 2.8440 1.1551 1.6337 H 0 0 0 0 0 0 2.0071 0.6199 -0.8067 H 0 0 0 0 0 0 1.0899 -0.3641 0.2941 H 0 0 0 0 0 0 0.0444 -0.1154 -1.7317 H 0 0 0 0 0 0 -0.8452 1.2407 0.5430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 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 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 23 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 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01319998 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_R_26_24_19_23 > 57.2909 > 0.000112801 > 1 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_R_26_24_19_23 > 2_S_10_15_3_1 > 10_R_6_2_12_11 > 14_S_15_23_21_13 > 15_R_2_14_17_16 > 19_R_22_21_18_20 > 22_R_26_24_19_23 > ZINC01319998-1175 $$$$ ZINC01320283 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8917 7.1085 0.5294 C 0 0 0 0 0 0 -0.5306 5.7418 -0.0142 C 0 0 0 0 0 0 0.5304 5.6108 -0.9474 C 0 0 0 0 0 0 0.8916 4.3448 -1.4611 C 0 0 0 0 0 0 0.1574 3.2320 -1.0197 C 0 0 0 0 0 0 -0.8890 3.3509 -0.1144 C 0 0 0 0 0 0 -1.2534 4.6020 0.4123 C 0 0 0 0 0 0 -1.5034 1.9987 0.1703 C 0 0 2 0 0 0 -0.5585 1.1288 -0.6961 C 0 0 0 0 0 0 -0.5841 -0.0991 -0.7079 O 0 0 0 0 0 0 0.3218 1.8878 -1.3552 N 0 0 0 0 0 0 -2.9943 1.9637 -0.2502 C 0 0 0 0 0 0 -3.5961 0.5683 -0.4704 C 0 0 0 0 0 0 -3.9350 -0.0859 0.5153 O 0 0 0 0 0 0 -3.7727 0.0315 -1.8229 C 0 0 0 0 0 0 -4.2986 -1.1810 -2.1870 C 0 0 0 0 0 0 -4.3109 -1.3830 -3.5988 C 0 0 0 0 0 0 -3.7922 -0.3237 -4.2992 C 0 0 0 0 0 0 -3.2730 0.9492 -3.2249 S 0 0 0 0 0 0 -3.6445 -0.1869 -5.7766 C 0 0 0 0 0 0 -1.3586 1.6341 1.5303 O 0 0 0 0 0 0 -1.6032 7.6019 -0.1331 H 0 0 0 0 0 0 -1.3424 7.0282 1.5192 H 0 0 0 0 0 0 -0.0063 7.7390 0.6151 H 0 0 0 0 0 0 1.0776 6.4858 -1.2674 H 0 0 0 0 0 0 1.7060 4.2434 -2.1635 H 0 0 0 0 0 0 -2.0595 4.6770 1.1279 H 0 0 0 0 0 0 1.0599 1.5359 -1.9422 H 0 0 0 0 0 0 -3.5912 2.4758 0.5034 H 0 0 0 0 0 0 -3.1214 2.5495 -1.1579 H 0 0 0 0 0 0 -4.6667 -1.9202 -1.4895 H 0 0 0 0 0 0 -4.6936 -2.2905 -4.0433 H 0 0 0 0 0 0 -4.1337 0.7202 -6.1321 H 0 0 0 0 0 0 -2.5920 -0.1349 -6.0558 H 0 0 0 0 0 0 -4.0893 -1.0346 -6.2982 H 0 0 0 0 0 0 -1.5089 0.6981 1.5786 H 0 0 0 0 0 0 1 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 12 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 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 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 20 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 M END > ZINC01320283 > 8_S_21_9_6_12 > 7.37407 > 9.73092e-05 > 1 > 8_S_21_9_6_12 > 8_S_21_9_6_12 > ZINC01320283-1176 $$$$ ZINC01325325 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.0164 2.5178 -7.3526 C 0 0 0 0 0 0 3.6943 2.0454 -6.2174 C 0 0 0 0 0 0 3.1886 2.3142 -4.9333 C 0 0 0 0 0 0 2.0051 3.0749 -4.7614 C 0 0 0 0 0 0 1.3182 3.5611 -5.9151 C 0 0 0 0 0 0 1.8338 3.2637 -7.2001 C 0 0 0 0 0 0 0.0393 4.3556 -5.8117 C 0 0 0 0 0 0 -0.7880 4.1616 -4.9255 O 0 0 0 0 0 0 -0.1174 5.3350 -6.6944 N 0 0 0 0 0 0 1.4610 3.3250 -3.4668 N 0 0 0 0 0 0 2.0428 3.3148 -2.2552 C 0 0 0 0 0 0 3.2450 3.1245 -2.0773 O 0 0 0 0 0 0 1.1413 3.6201 -1.0359 C 0 0 0 0 0 0 1.4733 2.7377 0.2017 C 0 0 0 0 0 0 1.0319 1.2718 -0.0320 C 0 0 0 0 0 0 -0.4927 1.2246 -0.2733 C 0 0 0 0 0 0 -1.2271 1.7876 0.9622 C 0 0 0 0 0 0 -0.7882 3.2490 1.1950 C 0 0 0 0 0 0 0.7353 3.2948 1.4405 C 0 0 0 0 0 0 -1.1391 4.0965 -0.0472 C 0 0 0 0 0 0 -0.3978 3.5364 -1.2835 C 0 0 0 0 0 0 -0.8509 2.0719 -1.5127 C 0 0 0 0 0 0 3.3983 2.2977 -8.3394 H 0 0 0 0 0 0 4.5982 1.4639 -6.3269 H 0 0 0 0 0 0 3.7240 1.9110 -4.0867 H 0 0 0 0 0 0 1.3146 3.5931 -8.0880 H 0 0 0 0 0 0 0.6085 5.5214 -7.3660 H 0 0 0 0 0 0 -0.9476 5.9016 -6.6343 H 0 0 0 0 0 0 0.4802 3.5806 -3.4702 H 0 0 0 0 0 0 1.3854 4.6533 -0.7854 H 0 0 0 0 0 0 2.5470 2.7609 0.3960 H 0 0 0 0 0 0 1.2950 0.6595 0.8315 H 0 0 0 0 0 0 1.5650 0.8391 -0.8797 H 0 0 0 0 0 0 -0.8017 0.1917 -0.4385 H 0 0 0 0 0 0 -2.3069 1.7351 0.8171 H 0 0 0 0 0 0 -1.0064 1.1815 1.8419 H 0 0 0 0 0 0 -1.3082 3.6487 2.0664 H 0 0 0 0 0 0 0.9929 2.7125 2.3262 H 0 0 0 0 0 0 1.0561 4.3172 1.6442 H 0 0 0 0 0 0 -2.2167 4.0872 -0.2171 H 0 0 0 0 0 0 -0.8663 5.1396 0.1183 H 0 0 0 0 0 0 -0.6788 4.1443 -2.1443 H 0 0 0 0 0 0 -0.3868 1.6468 -2.4029 H 0 0 0 0 0 0 -1.9261 2.0365 -1.6935 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 10 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 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 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 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 22 1 0 0 0 16 17 1 0 0 0 16 34 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 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01325325 > 25.5692 > 0.000148734 > 1 > ZINC01325325-1177 $$$$ ZINC01366260 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.4889 1.5261 9.3203 C 0 0 0 0 0 0 -9.0932 2.8444 8.6336 C 0 0 0 0 0 0 -8.6609 3.8856 9.6767 C 0 0 0 0 0 0 -7.9928 2.6392 7.5753 C 0 0 0 0 0 0 -8.5725 1.6525 6.1603 S 0 0 0 0 0 0 -7.1234 1.5576 5.1257 C 0 0 0 0 0 0 -7.2888 0.8229 4.0195 N 0 0 0 0 0 0 -6.1389 0.8045 3.2889 C 0 0 0 0 0 0 -4.9440 1.4758 3.6632 C 0 0 0 0 0 0 -3.9825 1.2005 2.6258 C 0 0 0 0 0 0 -2.6352 1.5547 2.3870 C 0 0 0 0 0 0 -1.9433 1.1136 1.2415 C 0 0 0 0 0 0 -2.6188 0.2927 0.3052 C 0 0 0 0 0 0 -3.9602 -0.0753 0.5179 C 0 0 0 0 0 0 -4.6392 0.3724 1.6663 C 0 0 0 0 0 0 -5.9481 0.1421 2.0851 N 0 0 0 0 0 0 -6.6479 -0.4070 1.6096 H 0 0 0 0 0 0 -0.6336 1.5205 1.1122 O 0 0 0 0 0 0 0.0930 1.0940 -0.0308 C 0 0 0 0 0 0 -4.9058 2.1830 4.8008 N 0 0 0 0 0 0 -6.0279 2.2184 5.5420 N 0 0 0 0 0 0 -9.8731 0.7999 8.6035 H 0 0 0 0 0 0 -8.6381 1.0710 9.8282 H 0 0 0 0 0 0 -10.2709 1.6885 10.0626 H 0 0 0 0 0 0 -9.9762 3.2383 8.1276 H 0 0 0 0 0 0 -8.4278 4.8418 9.2069 H 0 0 0 0 0 0 -9.4516 4.0656 10.4057 H 0 0 0 0 0 0 -7.7744 3.5587 10.2214 H 0 0 0 0 0 0 -7.1220 2.1559 8.0207 H 0 0 0 0 0 0 -7.6593 3.6056 7.1944 H 0 0 0 0 0 0 -2.1247 2.1809 3.1041 H 0 0 0 0 0 0 -2.1288 -0.0684 -0.5859 H 0 0 0 0 0 0 -4.4629 -0.7018 -0.2045 H 0 0 0 0 0 0 0.1734 0.0068 -0.0693 H 0 0 0 0 0 0 1.1045 1.4973 0.0153 H 0 0 0 0 0 0 -0.3644 1.4567 -0.9523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 21 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC01366260 > 15.8673 > 0.000147991 > 1 > ZINC01366260-1178 $$$$ ZINC01384938 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -7.6334 6.3228 -2.9637 C 0 0 0 0 0 0 -7.9475 6.0662 -1.6164 C 0 0 0 0 0 0 -7.0163 5.4146 -0.7845 C 0 0 0 0 0 0 -5.7543 5.0148 -1.2880 C 0 0 0 0 0 0 -5.4542 5.2733 -2.6473 C 0 0 0 0 0 0 -6.3859 5.9251 -3.4786 C 0 0 0 0 0 0 -4.7992 4.3340 -0.4717 N 0 0 0 0 0 0 -4.6301 4.4213 0.8587 C 0 0 0 0 0 0 -5.2626 5.0936 1.6668 O 0 0 0 0 0 0 -3.6210 3.6260 1.1772 N 0 0 0 0 0 0 -3.0404 2.9566 0.0342 C 0 0 0 0 0 0 -3.8739 3.4645 -1.0589 N 0 0 1 0 0 0 -3.1328 1.4143 0.2015 C 0 0 0 0 0 0 -2.5320 0.7097 -1.0381 C 0 0 0 0 0 0 -1.0491 1.1097 -1.1932 C 0 0 0 0 0 0 -0.2641 0.6722 0.0612 C 0 0 0 0 0 0 -0.8585 1.3692 1.3031 C 0 0 0 0 0 0 -2.3420 0.9634 1.4551 C 0 0 0 0 0 0 -0.7444 2.9010 1.1323 C 0 0 0 0 0 0 -1.5432 3.3423 -0.1194 C 0 0 0 0 0 0 -0.9413 2.6407 -1.3597 C 0 0 0 0 0 0 -8.3481 6.8243 -3.6003 H 0 0 0 0 0 0 -8.9043 6.3690 -1.2166 H 0 0 0 0 0 0 -7.2890 5.2253 0.2436 H 0 0 0 0 0 0 -4.4999 4.9842 -3.0625 H 0 0 0 0 0 0 -6.1407 6.1218 -4.5121 H 0 0 0 0 0 0 -3.2823 3.5219 2.1181 H 0 0 0 0 0 0 -4.3764 2.6972 -1.4999 H 0 0 0 0 0 0 -4.1764 1.1153 0.3123 H 0 0 0 0 0 0 -3.0888 0.9731 -1.9380 H 0 0 0 0 0 0 -2.6205 -0.3725 -0.9351 H 0 0 0 0 0 0 -0.6299 0.6184 -2.0724 H 0 0 0 0 0 0 -0.3085 -0.4116 0.1771 H 0 0 0 0 0 0 0.7918 0.9247 -0.0459 H 0 0 0 0 0 0 -0.3041 1.0601 2.1903 H 0 0 0 0 0 0 -2.7646 1.3978 2.3613 H 0 0 0 0 0 0 -2.4232 -0.1172 1.5790 H 0 0 0 0 0 0 0.3023 3.1890 1.0270 H 0 0 0 0 0 0 -1.1036 3.4123 2.0256 H 0 0 0 0 0 0 -1.4517 4.4228 -0.2418 H 0 0 0 0 0 0 0.1014 2.9335 -1.4880 H 0 0 0 0 0 0 -1.4576 2.9604 -2.2657 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 12 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 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC01384938 > 36.5608 > 0.00011152 > 1 > 12_R_7_11_28 > 12_R_7_11_28 > ZINC01384938-1179 $$$$ ZINC01384954 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.8899 -5.7736 3.1895 C 0 0 0 0 0 0 -2.2100 -4.9232 2.1600 C 0 0 0 0 0 0 -1.7736 -3.5705 2.2723 C 0 0 0 0 0 0 -1.2116 -3.3000 1.0558 C 0 0 0 0 0 0 -1.3419 -4.4408 0.3003 N 0 0 0 0 0 0 -1.0440 -4.5464 -0.6599 H 0 0 0 0 0 0 -1.9531 -5.4376 0.9676 N 0 0 0 0 0 0 -0.5924 -2.0913 0.5307 C 0 0 0 0 0 0 0.5488 -1.9832 -0.3150 C 0 0 0 0 0 0 0.8306 -0.7148 -0.5883 N 0 0 0 0 0 0 -0.0973 0.0408 0.0583 N 0 0 0 0 0 0 -0.9593 -0.7974 0.7458 C 0 0 0 0 0 0 -2.0052 -0.3734 1.5080 O 0 0 0 0 0 0 -0.0576 1.4590 -0.0344 C 0 0 0 0 0 0 -1.2358 2.2327 0.0768 C 0 0 0 0 0 0 -1.1806 3.6373 -0.0222 C 0 0 0 0 0 0 0.0516 4.2820 -0.2374 C 0 0 0 0 0 0 1.2295 3.5215 -0.3565 C 0 0 0 0 0 0 1.1747 2.1172 -0.2576 C 0 0 0 0 0 0 0.1172 6.0010 -0.3583 Cl 0 0 0 0 0 0 1.4243 -3.0623 -0.8839 C 0 0 0 0 0 0 -2.3055 -6.6687 3.4031 H 0 0 0 0 0 0 -3.0245 -5.2323 4.1256 H 0 0 0 0 0 0 -3.8730 -6.0932 2.8438 H 0 0 0 0 0 0 -1.8444 -2.9154 3.1277 H 0 0 0 0 0 0 -2.4742 -1.1440 1.7877 H 0 0 0 0 0 0 -2.1923 1.7573 0.2307 H 0 0 0 0 0 0 -2.0848 4.2214 0.0646 H 0 0 0 0 0 0 2.1750 4.0153 -0.5249 H 0 0 0 0 0 0 2.0847 1.5424 -0.3515 H 0 0 0 0 0 0 1.5373 -3.8901 -0.1839 H 0 0 0 0 0 0 1.0084 -3.4553 -1.8112 H 0 0 0 0 0 0 2.4234 -2.6852 -1.1052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01384954 > 3.34316 > 6.59045e-05 > 1 > ZINC01384954-1180 $$$$ ZINC01384954 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.9594 -5.6848 3.2571 C 0 0 0 0 0 0 -2.2280 -4.8632 2.2504 C 0 0 0 0 0 0 -1.8737 -3.5433 2.2472 C 0 0 0 0 0 0 -1.1806 -3.3536 1.0131 C 0 0 0 0 0 0 -1.1219 -4.4769 0.3115 N 0 0 0 0 0 0 -1.8613 -6.3486 0.7682 H 0 0 0 0 0 0 -1.7601 -5.3874 1.0688 N 0 0 0 0 0 0 -0.5890 -2.1236 0.4843 C 0 0 0 0 0 0 0.5388 -1.9986 -0.3788 C 0 0 0 0 0 0 0.8267 -0.7230 -0.6235 N 0 0 0 0 0 0 -0.0944 0.0175 0.0472 N 0 0 0 0 0 0 -0.9526 -0.8321 0.7259 C 0 0 0 0 0 0 -1.9927 -0.4121 1.5008 O 0 0 0 0 0 0 -0.0525 1.4371 -0.0162 C 0 0 0 0 0 0 -1.2305 2.2100 0.1028 C 0 0 0 0 0 0 -1.1728 3.6163 0.0331 C 0 0 0 0 0 0 0.0618 4.2634 -0.1605 C 0 0 0 0 0 0 1.2394 3.5038 -0.2875 C 0 0 0 0 0 0 1.1820 2.0978 -0.2179 C 0 0 0 0 0 0 0.1304 5.9845 -0.2452 Cl 0 0 0 0 0 0 1.3945 -3.0701 -0.9904 C 0 0 0 0 0 0 -2.3417 -6.5123 3.6067 H 0 0 0 0 0 0 -3.2346 -5.0843 4.1245 H 0 0 0 0 0 0 -3.8746 -6.0977 2.8322 H 0 0 0 0 0 0 -2.0616 -2.8220 3.0285 H 0 0 0 0 0 0 -2.5273 -1.1705 1.6741 H 0 0 0 0 0 0 -2.1882 1.7319 0.2397 H 0 0 0 0 0 0 -2.0768 4.1996 0.1255 H 0 0 0 0 0 0 2.1868 3.9991 -0.4400 H 0 0 0 0 0 0 2.0912 1.5227 -0.3183 H 0 0 0 0 0 0 1.7206 -3.7855 -0.2359 H 0 0 0 0 0 0 0.8395 -3.6204 -1.7499 H 0 0 0 0 0 0 2.2851 -2.6549 -1.4628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01384954 > 12.8173 > 6.51179e-05 > 1 > ZINC01384954-1181 $$$$ ZINC01394939 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.2185 3.2481 6.9247 C 0 0 0 0 0 0 -1.2007 2.8715 5.4781 C 0 0 0 0 0 0 -0.0531 2.5574 4.7050 C 0 0 0 0 0 0 -0.5203 2.2788 3.4509 C 0 0 0 0 0 0 0.0793 1.9195 2.3084 N 0 0 0 0 0 0 -0.6651 1.7075 1.2215 C 0 0 0 0 0 0 -2.0921 1.8524 1.2496 C 0 0 0 0 0 0 -2.6934 2.2326 2.4350 C 0 0 0 0 0 0 -1.9118 2.4398 3.5282 N 0 0 0 0 0 0 -2.3201 2.8024 4.7928 N 0 0 0 0 0 0 -4.0239 2.4027 2.5641 N 0 0 0 0 0 0 -2.8943 1.6040 0.0370 C 0 0 0 0 0 0 -3.3708 2.6787 -0.7420 C 0 0 0 0 0 0 -4.1345 2.4464 -1.9021 C 0 0 0 0 0 0 -4.4381 1.1236 -2.3064 C 0 0 0 0 0 0 -3.9633 0.0527 -1.5253 C 0 0 0 0 0 0 -3.2009 0.2878 -0.3657 C 0 0 0 0 0 0 -5.1762 0.8021 -3.4241 O 0 0 0 0 0 0 -5.6753 1.8635 -4.2246 C 0 0 0 0 0 0 0.0489 1.3090 -0.0563 C 0 0 0 0 0 0 -1.7929 2.5298 7.5099 H 0 0 0 0 0 0 -0.2125 3.2853 7.3420 H 0 0 0 0 0 0 -1.6723 4.2288 7.0691 H 0 0 0 0 0 0 0.9753 2.5379 5.0253 H 0 0 0 0 0 0 -4.3666 2.5427 3.5067 H 0 0 0 0 0 0 -4.6604 2.0452 1.8692 H 0 0 0 0 0 0 -3.1520 3.6946 -0.4455 H 0 0 0 0 0 0 -4.4761 3.3023 -2.4631 H 0 0 0 0 0 0 -4.1898 -0.9613 -1.8208 H 0 0 0 0 0 0 -2.8520 -0.5520 0.2177 H 0 0 0 0 0 0 -6.3528 2.5047 -3.6592 H 0 0 0 0 0 0 -4.8653 2.4666 -4.6370 H 0 0 0 0 0 0 -6.2364 1.4491 -5.0621 H 0 0 0 0 0 0 -0.2226 0.2931 -0.3422 H 0 0 0 0 0 0 1.1314 1.3479 0.0692 H 0 0 0 0 0 0 -0.2202 1.9818 -0.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01394939 > 2.52168 > 9.86597e-05 > 1 > ZINC01394939-1182 $$$$ ZINC01398321 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1192 0.1031 1.0271 C 0 0 0 0 0 0 0.9836 0.8617 1.3738 C 0 0 0 0 0 0 0.1027 1.3071 0.3674 C 0 0 0 0 0 0 0.3487 0.9831 -0.9823 C 0 0 0 0 0 0 1.4854 0.2248 -1.3260 C 0 0 0 0 0 0 2.3700 -0.2134 -0.3219 C 0 0 0 0 0 0 3.4614 -0.9412 -0.6532 F 0 0 0 0 0 0 -1.3268 2.2493 0.8019 S 0 0 0 0 0 0 -0.7690 3.9311 0.7142 C 0 0 0 0 0 0 -1.6473 4.9778 1.0100 C 0 0 0 0 0 0 -1.1147 6.2696 0.9147 C 0 0 0 0 0 0 0.1675 6.4692 0.5607 N 0 0 0 0 0 0 0.8862 5.3955 0.3019 C 0 0 0 0 0 0 0.5102 4.1357 0.3605 N 0 0 0 0 0 0 2.1771 5.6123 -0.0613 N 0 0 0 0 0 0 -1.8665 7.3643 1.1782 N 0 0 0 0 0 0 -3.2869 7.3683 1.5074 C 0 0 0 0 0 0 -3.7426 8.8271 1.4456 C 0 0 0 0 0 0 -2.4723 9.6054 1.7628 C 0 0 0 0 0 0 -1.3697 8.7359 1.1575 C 0 0 0 0 0 0 2.8005 -0.2369 1.7924 H 0 0 0 0 0 0 0.7924 1.1063 2.4081 H 0 0 0 0 0 0 -0.3277 1.3223 -1.7527 H 0 0 0 0 0 0 1.6828 -0.0213 -2.3585 H 0 0 0 0 0 0 -2.6672 4.7794 1.2950 H 0 0 0 0 0 0 2.7976 4.8212 -0.0320 H 0 0 0 0 0 0 2.5477 6.5314 0.1114 H 0 0 0 0 0 0 -3.8606 6.7470 0.8182 H 0 0 0 0 0 0 -3.4148 6.9659 2.5133 H 0 0 0 0 0 0 -4.5629 9.0459 2.1300 H 0 0 0 0 0 0 -4.0752 9.0655 0.4342 H 0 0 0 0 0 0 -2.3384 9.6679 2.8436 H 0 0 0 0 0 0 -2.4782 10.6205 1.3646 H 0 0 0 0 0 0 -0.4343 8.8303 1.7114 H 0 0 0 0 0 0 -1.1726 9.0188 0.1224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01398321 > -131.035 > 0.000126318 > 1 > ZINC01398321-1183 $$$$ ZINC01398627 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -8.5156 -1.6752 -0.9276 C 0 0 0 0 0 0 -7.6336 -0.5128 -0.5207 C 0 0 0 0 0 0 -6.4848 -0.1901 -1.2709 C 0 0 0 0 0 0 -5.6708 0.8934 -0.8867 C 0 0 0 0 0 0 -5.9907 1.6614 0.2583 C 0 0 0 0 0 0 -7.1522 1.3396 0.9956 C 0 0 0 0 0 0 -7.9665 0.2563 0.6118 C 0 0 0 0 0 0 -5.1536 2.8213 0.6840 C 0 0 0 0 0 0 -5.6431 3.7934 1.2616 O 0 0 0 0 0 0 -3.7200 2.7795 0.3982 C 0 0 0 0 0 0 -2.8805 3.7368 -0.1274 C 0 0 0 0 0 0 -1.5590 3.3052 -0.2340 N 0 0 0 0 0 0 -1.3834 2.0665 0.2271 C 0 0 0 0 0 0 -2.8508 1.3239 0.8301 S 0 0 0 0 0 0 -0.1754 1.3817 0.2509 N 0 0 0 0 0 0 1.1840 1.6952 -0.1605 C 0 0 0 0 0 0 1.7022 2.9120 0.6245 C 0 0 0 0 0 0 2.0780 0.4821 0.1412 C 0 0 0 0 0 0 1.2208 1.9864 -1.6703 C 0 0 0 0 0 0 -3.2075 5.0254 -0.5598 N 0 0 0 0 0 0 -8.5339 -2.4290 -0.1402 H 0 0 0 0 0 0 -9.5364 -1.3330 -1.1001 H 0 0 0 0 0 0 -8.1576 -2.1478 -1.8426 H 0 0 0 0 0 0 -6.2242 -0.7670 -2.1468 H 0 0 0 0 0 0 -4.8023 1.1334 -1.4836 H 0 0 0 0 0 0 -7.4213 1.9264 1.8632 H 0 0 0 0 0 0 -8.8495 0.0210 1.1889 H 0 0 0 0 0 0 -0.2640 0.4584 0.6475 H 0 0 0 0 0 0 1.6726 2.7376 1.7005 H 0 0 0 0 0 0 2.7335 3.1462 0.3585 H 0 0 0 0 0 0 1.1083 3.8039 0.4218 H 0 0 0 0 0 0 1.7481 -0.4060 -0.3994 H 0 0 0 0 0 0 3.1115 0.6721 -0.1523 H 0 0 0 0 0 0 2.0848 0.2413 1.2051 H 0 0 0 0 0 0 0.6152 2.8565 -1.9268 H 0 0 0 0 0 0 2.2365 2.1912 -2.0104 H 0 0 0 0 0 0 0.8442 1.1437 -2.2509 H 0 0 0 0 0 0 -2.4566 5.6634 -0.7798 H 0 0 0 0 0 0 -4.0792 5.4472 -0.2686 H 0 0 0 0 0 0 1 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 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 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 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 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC01398627 > -6.35253 > 0.000107024 > 1 > ZINC01398627-1184 $$$$ ZINC01398629 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5148 4.4890 1.6969 C 0 0 0 0 0 0 -5.3659 4.7116 0.1823 C 0 0 0 0 0 0 -5.7122 6.1717 -0.1494 C 0 0 0 0 0 0 -6.3197 3.7799 -0.5844 C 0 0 0 0 0 0 -3.9924 4.4583 -0.2234 N 0 0 0 0 0 0 -3.1500 3.3551 -0.1767 C 0 0 0 0 0 0 -3.4748 2.1565 0.3089 N 0 0 0 0 0 0 -2.4287 1.2389 0.2214 C 0 0 0 0 0 0 -1.2807 1.7790 -0.3149 C 0 0 0 0 0 0 -1.5084 3.4500 -0.7805 S 0 0 0 0 0 0 0.0219 1.1728 -0.5867 C 0 0 0 0 0 0 0.0921 0.0774 -1.1462 O 0 0 0 0 0 0 1.2464 1.9172 -0.1686 C 0 0 0 0 0 0 2.4449 1.7402 -0.8966 C 0 0 0 0 0 0 3.6189 2.4214 -0.5190 C 0 0 0 0 0 0 3.6071 3.2797 0.5966 C 0 0 0 0 0 0 2.4231 3.4519 1.3382 C 0 0 0 0 0 0 1.2490 2.7708 0.9610 C 0 0 0 0 0 0 -2.6337 -0.0654 0.6809 N 0 0 0 0 0 0 -4.8380 5.1281 2.2648 H 0 0 0 0 0 0 -6.5295 4.7061 2.0321 H 0 0 0 0 0 0 -5.2993 3.4566 1.9746 H 0 0 0 0 0 0 -5.6235 6.3742 -1.2176 H 0 0 0 0 0 0 -6.7374 6.4083 0.1389 H 0 0 0 0 0 0 -5.0605 6.8701 0.3774 H 0 0 0 0 0 0 -6.1235 2.7308 -0.3601 H 0 0 0 0 0 0 -7.3603 3.9746 -0.3228 H 0 0 0 0 0 0 -6.2235 3.9067 -1.6631 H 0 0 0 0 0 0 -3.5488 5.2645 -0.6369 H 0 0 0 0 0 0 2.4651 1.0781 -1.7516 H 0 0 0 0 0 0 4.5294 2.2821 -1.0841 H 0 0 0 0 0 0 4.5083 3.8003 0.8875 H 0 0 0 0 0 0 2.4169 4.1030 2.2007 H 0 0 0 0 0 0 0.3530 2.9040 1.5509 H 0 0 0 0 0 0 -1.9985 -0.8018 0.4037 H 0 0 0 0 0 0 -3.5750 -0.3525 0.9067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01398629 > -4.31577 > 6.47359e-05 > 1 > ZINC01398629-1185 $$$$ ZINC01399032 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.2904 2.1175 1.4839 C 0 0 0 0 0 0 -5.1937 1.4604 0.1024 C 0 0 0 0 0 0 -4.1377 0.3731 0.0666 C 0 0 0 0 0 0 -4.4560 -0.9426 0.0404 C 0 0 0 0 0 0 -3.4014 -1.9515 -0.0003 C 0 0 0 0 0 0 -3.5986 -3.1631 -0.0227 O 0 0 0 0 0 0 -2.1496 -1.4558 -0.0125 N 0 0 0 0 0 0 -1.3970 -2.1239 -0.0399 H 0 0 0 0 0 0 -1.8521 -0.0945 0.0090 C 0 0 0 0 0 0 -2.8005 0.7877 0.0443 N 0 0 0 0 0 0 -0.0593 0.1622 -0.0204 S 0 0 0 0 0 0 0.0172 1.9740 0.0192 C 0 0 0 0 0 0 1.4656 2.4222 0.0048 C 0 0 0 0 0 0 2.1653 2.5988 1.2168 C 0 0 0 0 0 0 3.5121 3.0102 1.2033 C 0 0 0 0 0 0 4.1687 3.2439 -0.0222 C 0 0 0 0 0 0 3.4708 3.0659 -1.2342 C 0 0 0 0 0 0 2.1239 2.6545 -1.2208 C 0 0 0 0 0 0 5.6166 3.6884 -0.0366 C 0 0 0 0 0 0 -6.0530 2.8962 1.4928 H 0 0 0 0 0 0 -5.5499 1.3862 2.2499 H 0 0 0 0 0 0 -4.3427 2.5766 1.7675 H 0 0 0 0 0 0 -4.9503 2.2120 -0.6498 H 0 0 0 0 0 0 -6.1623 1.0458 -0.1802 H 0 0 0 0 0 0 -5.4875 -1.2621 0.0529 H 0 0 0 0 0 0 -0.5143 2.3834 -0.8408 H 0 0 0 0 0 0 -0.4845 2.3437 0.9144 H 0 0 0 0 0 0 1.6727 2.4173 2.1612 H 0 0 0 0 0 0 4.0382 3.1441 2.1376 H 0 0 0 0 0 0 3.9651 3.2426 -2.1787 H 0 0 0 0 0 0 1.5995 2.5159 -2.1553 H 0 0 0 0 0 0 5.6758 4.7767 -0.0130 H 0 0 0 0 0 0 6.1533 3.2956 0.8274 H 0 0 0 0 0 0 6.1235 3.3355 -0.9352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01399032 > -27.3436 > 0.000117361 > 1 > ZINC01399032-1186 $$$$ ZINC01399032 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.0230 2.2134 1.4767 C 0 0 0 0 0 0 -4.9299 1.6093 0.0712 C 0 0 0 0 0 0 -3.9750 0.4343 0.0272 C 0 0 0 0 0 0 -4.4365 -0.8895 0.0577 C 0 0 0 0 0 0 -3.4533 -1.8852 0.0374 C 0 0 0 0 0 0 -3.8141 -3.1956 0.0626 O 0 0 0 0 0 0 -2.1523 -1.5876 -0.0043 N 0 0 0 0 0 0 -4.7461 -3.3197 0.0932 H 0 0 0 0 0 0 -1.8317 -0.3029 -0.0225 C 0 0 0 0 0 0 -2.6680 0.7290 -0.0076 N 0 0 0 0 0 0 -0.0862 0.0499 -0.0727 S 0 0 0 0 0 0 -0.0654 1.8625 0.0102 C 0 0 0 0 0 0 1.3676 2.3602 0.0048 C 0 0 0 0 0 0 2.0655 2.5248 1.2192 C 0 0 0 0 0 0 3.3964 2.9855 1.2144 C 0 0 0 0 0 0 4.0393 3.2799 -0.0054 C 0 0 0 0 0 0 3.3437 3.1117 -1.2203 C 0 0 0 0 0 0 2.0128 2.6510 -1.2151 C 0 0 0 0 0 0 5.4708 3.7745 -0.0108 C 0 0 0 0 0 0 -5.7101 3.0589 1.4953 H 0 0 0 0 0 0 -5.3749 1.4751 2.1974 H 0 0 0 0 0 0 -4.0469 2.5667 1.8114 H 0 0 0 0 0 0 -4.5908 2.3662 -0.6372 H 0 0 0 0 0 0 -5.9166 1.2912 -0.2662 H 0 0 0 0 0 0 -5.4918 -1.1120 0.0985 H 0 0 0 0 0 0 -0.6103 2.2751 -0.8395 H 0 0 0 0 0 0 -0.5749 2.1938 0.9156 H 0 0 0 0 0 0 1.5829 2.2925 2.1574 H 0 0 0 0 0 0 3.9212 3.1075 2.1509 H 0 0 0 0 0 0 3.8278 3.3310 -2.1609 H 0 0 0 0 0 0 1.4895 2.5159 -2.1506 H 0 0 0 0 0 0 5.4925 4.8630 0.0454 H 0 0 0 0 0 0 6.0239 3.3743 0.8394 H 0 0 0 0 0 0 5.9856 3.4660 -0.9211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01399032 > -122.786 > 0.000187035 > 1 > ZINC01399032-1187 $$$$ ZINC01399032 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.0230 2.2134 1.4767 C 0 0 0 0 0 0 -4.9299 1.6093 0.0712 C 0 0 0 0 0 0 -3.9750 0.4343 0.0272 C 0 0 0 0 0 0 -4.4365 -0.8895 0.0577 C 0 0 0 0 0 0 -3.4533 -1.8852 0.0374 C 0 0 0 0 0 0 -3.8141 -3.1956 0.0626 O 0 0 0 0 0 0 -2.1523 -1.5876 -0.0043 N 0 0 0 0 0 0 -4.7461 -3.3197 0.0932 H 0 0 0 0 0 0 -1.8317 -0.3029 -0.0225 C 0 0 0 0 0 0 -2.6680 0.7290 -0.0076 N 0 0 0 0 0 0 -0.0862 0.0499 -0.0727 S 0 0 0 0 0 0 -0.0654 1.8625 0.0102 C 0 0 0 0 0 0 1.3676 2.3602 0.0048 C 0 0 0 0 0 0 2.0655 2.5248 1.2192 C 0 0 0 0 0 0 3.3964 2.9855 1.2144 C 0 0 0 0 0 0 4.0393 3.2799 -0.0054 C 0 0 0 0 0 0 3.3437 3.1117 -1.2203 C 0 0 0 0 0 0 2.0128 2.6510 -1.2151 C 0 0 0 0 0 0 5.4708 3.7745 -0.0108 C 0 0 0 0 0 0 -5.7101 3.0589 1.4953 H 0 0 0 0 0 0 -5.3749 1.4751 2.1974 H 0 0 0 0 0 0 -4.0469 2.5667 1.8114 H 0 0 0 0 0 0 -4.5908 2.3662 -0.6372 H 0 0 0 0 0 0 -5.9166 1.2912 -0.2662 H 0 0 0 0 0 0 -5.4918 -1.1120 0.0985 H 0 0 0 0 0 0 -0.6103 2.2751 -0.8395 H 0 0 0 0 0 0 -0.5749 2.1938 0.9156 H 0 0 0 0 0 0 1.5829 2.2925 2.1574 H 0 0 0 0 0 0 3.9212 3.1075 2.1509 H 0 0 0 0 0 0 3.8278 3.3310 -2.1609 H 0 0 0 0 0 0 1.4895 2.5159 -2.1506 H 0 0 0 0 0 0 5.4925 4.8630 0.0454 H 0 0 0 0 0 0 6.0239 3.3743 0.8394 H 0 0 0 0 0 0 5.9856 3.4660 -0.9211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01399032 > -122.786 > 0.000187035 > 1 > ZINC01399032-1188 $$$$ ZINC01399719 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0885 2.4153 -0.1780 C 0 0 0 0 0 0 0.1035 1.4918 -0.0904 C 0 0 0 0 0 0 0.0776 0.1198 -0.1959 C 0 0 0 0 0 0 1.3735 -0.3645 -0.0428 N 0 0 0 0 0 0 2.2050 0.7261 0.1357 C 0 0 0 0 0 0 1.4679 1.8837 0.0976 C 0 0 0 0 0 0 2.0843 3.5396 0.3209 S 0 0 0 0 0 0 3.5323 3.5523 0.0583 O 0 0 0 0 0 0 1.2022 4.4705 -0.3986 O 0 0 0 0 0 0 1.8633 3.8616 2.1010 C 0 0 0 0 0 0 3.5834 0.6227 0.3145 N 0 0 0 0 0 0 1.7793 -1.7671 -0.0683 C 0 0 0 0 0 0 1.8185 -2.3352 -1.4801 C 0 0 0 0 0 0 1.1709 -3.5559 -1.7695 C 0 0 0 0 0 0 1.2076 -4.0868 -3.0737 C 0 0 0 0 0 0 1.8936 -3.4017 -4.0948 C 0 0 0 0 0 0 2.5443 -2.1858 -3.8111 C 0 0 0 0 0 0 2.5089 -1.6550 -2.5073 C 0 0 0 0 0 0 -1.0747 -0.8085 -0.4360 C 0 0 0 0 0 0 -0.9722 3.2649 0.4945 H 0 0 0 0 0 0 -1.1885 2.8000 -1.1934 H 0 0 0 0 0 0 -2.0125 1.9067 0.0933 H 0 0 0 0 0 0 2.4414 3.1287 2.6597 H 0 0 0 0 0 0 2.2236 4.8658 2.3122 H 0 0 0 0 0 0 0.8069 3.7811 2.3447 H 0 0 0 0 0 0 4.1385 -0.2116 0.2010 H 0 0 0 0 0 0 4.1260 1.4849 0.2794 H 0 0 0 0 0 0 2.7636 -1.8747 0.3864 H 0 0 0 0 0 0 1.0927 -2.3380 0.5567 H 0 0 0 0 0 0 0.6418 -4.0912 -0.9945 H 0 0 0 0 0 0 0.7095 -5.0205 -3.2921 H 0 0 0 0 0 0 1.9210 -3.8080 -5.0957 H 0 0 0 0 0 0 3.0699 -1.6577 -4.5938 H 0 0 0 0 0 0 3.0078 -0.7184 -2.3000 H 0 0 0 0 0 0 -0.8927 -1.4411 -1.3051 H 0 0 0 0 0 0 -1.2457 -1.4529 0.4262 H 0 0 0 0 0 0 -1.9975 -0.2631 -0.6294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01399719 > 37.6465 > 5.57157e-05 > 1 > ZINC01399719-1189 $$$$ ZINC01402582 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.9322 1.9116 2.6320 C 0 0 0 0 0 0 1.1112 1.6715 1.1234 C 0 0 0 0 0 0 2.0493 0.4727 0.9114 C 0 0 0 0 0 0 1.7248 2.9160 0.4599 C 0 0 0 0 0 0 -0.1737 1.3669 0.5137 N 0 0 0 0 0 0 -1.3785 2.0461 0.3893 C 0 0 0 0 0 0 -1.6277 3.2679 0.8616 N 0 0 0 0 0 0 -2.9241 3.6989 0.5837 C 0 0 0 0 0 0 -3.6736 2.7566 -0.0852 C 0 0 0 0 0 0 -2.7412 1.3187 -0.4372 S 0 0 0 0 0 0 -5.0534 2.8014 -0.5658 C 0 0 0 0 0 0 -5.4633 3.7808 -1.1900 O 0 0 0 0 0 0 -5.9389 1.6334 -0.2766 C 0 0 0 0 0 0 -7.0000 1.3341 -1.1620 C 0 0 0 0 0 0 -7.8585 0.2452 -0.9087 C 0 0 0 0 0 0 -7.6703 -0.5494 0.2369 C 0 0 0 0 0 0 -6.6267 -0.2523 1.1326 C 0 0 0 0 0 0 -5.7670 0.8362 0.8813 C 0 0 0 0 0 0 -8.4939 -1.5952 0.4794 F 0 0 0 0 0 0 -3.3195 4.9706 1.0084 N 0 0 0 0 0 0 0.4847 1.0483 3.1255 H 0 0 0 0 0 0 1.8880 2.1085 3.1187 H 0 0 0 0 0 0 0.2893 2.7703 2.8290 H 0 0 0 0 0 0 2.2085 0.2680 -0.1482 H 0 0 0 0 0 0 3.0292 0.6566 1.3542 H 0 0 0 0 0 0 1.6540 -0.4345 1.3704 H 0 0 0 0 0 0 1.1009 3.7985 0.6060 H 0 0 0 0 0 0 2.7063 3.1448 0.8767 H 0 0 0 0 0 0 1.8490 2.7780 -0.6146 H 0 0 0 0 0 0 -0.1956 0.4578 0.0768 H 0 0 0 0 0 0 -7.1580 1.9418 -2.0426 H 0 0 0 0 0 0 -8.6653 0.0179 -1.5899 H 0 0 0 0 0 0 -6.4926 -0.8604 2.0152 H 0 0 0 0 0 0 -4.9807 1.0563 1.5896 H 0 0 0 0 0 0 -2.6108 5.6015 1.3542 H 0 0 0 0 0 0 -4.1398 5.4038 0.6059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01402582 > -5.34574 > 0.000115511 > 1 > ZINC01402582-1190 $$$$ ZINC01404530 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7412 5.4503 -0.4649 C 0 0 0 0 0 0 -1.4595 4.6672 0.8330 C 0 0 0 0 0 0 -2.8159 4.1325 1.3601 C 0 0 0 0 0 0 -0.8839 5.6123 1.9066 C 0 0 0 0 0 0 -0.4956 3.5797 0.5588 N 0 0 0 0 0 0 0.8177 3.6626 0.0794 C 0 0 0 0 0 0 1.2681 2.3239 -0.0022 C 0 0 0 0 0 0 0.1645 1.5423 0.4697 C 0 0 0 0 0 0 -0.8701 2.2848 0.7800 N 0 0 0 0 0 0 0.1114 0.0866 0.6198 C 0 0 0 0 0 0 -1.0094 -0.6359 0.1557 C 0 0 0 0 0 0 -1.0618 -2.0375 0.2943 C 0 0 0 0 0 0 0.0054 -2.7251 0.9015 C 0 0 0 0 0 0 1.1231 -2.0113 1.3727 C 0 0 0 0 0 0 1.1747 -0.6098 1.2339 C 0 0 0 0 0 0 -0.0433 -4.0707 1.0335 F 0 0 0 0 0 0 2.5745 2.1687 -0.4957 C 0 0 0 0 0 0 3.2910 3.2475 -0.8250 N 0 0 0 0 0 0 2.7474 4.4535 -0.6843 C 0 0 0 0 0 0 1.5328 4.7701 -0.2545 N 0 0 0 0 0 0 3.1851 0.9972 -0.6816 N 0 0 0 0 0 0 -2.1295 4.7945 -1.2450 H 0 0 0 0 0 0 -2.4767 6.2388 -0.3025 H 0 0 0 0 0 0 -0.8427 5.9284 -0.8556 H 0 0 0 0 0 0 -2.6951 3.5784 2.2920 H 0 0 0 0 0 0 -3.5154 4.9450 1.5584 H 0 0 0 0 0 0 -3.2934 3.4666 0.6399 H 0 0 0 0 0 0 0.0358 6.0946 1.5745 H 0 0 0 0 0 0 -1.5877 6.4066 2.1568 H 0 0 0 0 0 0 -0.6573 5.0724 2.8267 H 0 0 0 0 0 0 -1.8322 -0.1098 -0.3070 H 0 0 0 0 0 0 -1.9200 -2.5880 -0.0618 H 0 0 0 0 0 0 1.9362 -2.5425 1.8450 H 0 0 0 0 0 0 2.0293 -0.0661 1.6110 H 0 0 0 0 0 0 3.3756 5.2855 -0.9664 H 0 0 0 0 0 0 2.6520 0.1413 -0.6985 H 0 0 0 0 0 0 4.0565 1.0001 -1.1894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01404530 > -75.9733 > 0.000107444 > 1 > ZINC01404530-1191 $$$$ ZINC01410002 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.2518 -4.6280 2.4184 C 0 0 0 0 0 0 2.5314 -3.9543 1.2556 C 0 0 0 0 0 0 2.1272 -2.6491 1.2637 C 0 0 0 0 0 0 1.3496 -1.9766 0.1140 C 0 0 2 0 0 0 0.3030 -2.0941 0.3954 H 0 0 0 0 0 0 1.5048 -2.7876 -1.5043 S 0 0 0 0 0 0 1.9252 -4.4519 -0.9790 C 0 0 0 0 0 0 2.3089 -4.8307 0.1858 N 0 0 0 0 0 0 1.7991 -5.3447 -2.0115 N 0 0 0 0 0 0 1.6065 -0.4845 -0.1076 C 0 0 0 0 0 0 0.5330 0.4328 -0.0858 C 0 0 0 0 0 0 0.7686 1.8069 -0.2862 C 0 0 0 0 0 0 2.0779 2.2716 -0.5146 C 0 0 0 0 0 0 3.1515 1.3613 -0.5464 C 0 0 0 0 0 0 2.9164 -0.0127 -0.3474 C 0 0 0 0 0 0 2.4052 -1.7886 2.4474 C 0 0 0 0 0 0 3.5039 -1.7105 3.0011 O 0 0 0 0 0 0 1.3056 -1.0717 2.8118 O 0 0 0 0 0 0 1.2903 -0.0697 3.8340 C 0 0 0 0 0 0 2.2460 1.0957 3.5018 C 0 0 0 0 0 0 -0.1547 0.4551 3.8104 C 0 0 0 0 0 0 1.5811 -0.6749 5.2228 C 0 0 0 0 0 0 3.3407 -5.7042 2.2638 H 0 0 0 0 0 0 4.2601 -4.2270 2.5257 H 0 0 0 0 0 0 2.7152 -4.4762 3.3552 H 0 0 0 0 0 0 1.5305 -5.0835 -2.9470 H 0 0 0 0 0 0 2.0180 -6.3226 -1.9030 H 0 0 0 0 0 0 -0.4754 0.0873 0.0901 H 0 0 0 0 0 0 -0.0558 2.5048 -0.2653 H 0 0 0 0 0 0 2.2589 3.3256 -0.6686 H 0 0 0 0 0 0 4.1566 1.7157 -0.7243 H 0 0 0 0 0 0 3.7449 -0.7067 -0.3740 H 0 0 0 0 0 0 2.0521 1.4938 2.5054 H 0 0 0 0 0 0 2.1309 1.9146 4.2120 H 0 0 0 0 0 0 3.2923 0.7927 3.5336 H 0 0 0 0 0 0 -0.8702 -0.3419 4.0154 H 0 0 0 0 0 0 -0.3080 1.2355 4.5563 H 0 0 0 0 0 0 -0.4056 0.8778 2.8367 H 0 0 0 0 0 0 2.6059 -1.0363 5.3070 H 0 0 0 0 0 0 1.4406 0.0651 6.0110 H 0 0 0 0 0 0 0.9183 -1.5139 5.4358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01410002 > 4_R_6_3_10_5 > 3.52513 > 5.25348e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC01410002-1192 $$$$ ZINC01410003 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.6287 -0.2007 0.1440 C 0 0 0 0 0 0 0.3536 1.2975 0.1857 C 0 0 0 0 0 0 -0.8963 1.8551 0.1942 C 0 0 0 0 0 0 -1.1490 3.3728 0.1989 C 0 0 1 0 0 0 -1.9963 3.5669 0.8579 H 0 0 0 0 0 0 0.1906 4.3607 0.9240 S 0 0 0 0 0 0 1.5805 3.2914 0.5316 C 0 0 0 0 0 0 1.5362 2.0511 0.2010 N 0 0 0 0 0 0 2.7711 3.9641 0.6265 N 0 0 0 0 0 0 -1.4731 3.9551 -1.1762 C 0 0 0 0 0 0 -0.6752 3.6450 -2.3004 C 0 0 0 0 0 0 -0.9883 4.1806 -3.5645 C 0 0 0 0 0 0 -2.0997 5.0318 -3.7138 C 0 0 0 0 0 0 -2.8959 5.3498 -2.5972 C 0 0 0 0 0 0 -2.5820 4.8154 -1.3325 C 0 0 0 0 0 0 -2.1339 1.0146 0.2695 C 0 0 0 0 0 0 -2.1843 -0.1160 0.7573 O 0 0 0 0 0 0 -3.2246 1.6636 -0.2269 O 0 0 0 0 0 0 -4.5403 1.1100 -0.3247 C 0 0 0 0 0 0 -5.1331 0.8073 1.0669 C 0 0 0 0 0 0 -5.3560 2.2367 -0.9805 C 0 0 0 0 0 0 -4.5691 -0.1273 -1.2458 C 0 0 0 0 0 0 1.6817 -0.4085 -0.0501 H 0 0 0 0 0 0 0.3724 -0.6629 1.0977 H 0 0 0 0 0 0 0.0516 -0.6834 -0.6451 H 0 0 0 0 0 0 3.6556 3.5167 0.4437 H 0 0 0 0 0 0 2.8444 4.9383 0.8732 H 0 0 0 0 0 0 0.1834 2.9964 -2.1969 H 0 0 0 0 0 0 -0.3733 3.9383 -4.4191 H 0 0 0 0 0 0 -2.3391 5.4425 -4.6840 H 0 0 0 0 0 0 -3.7473 6.0050 -2.7105 H 0 0 0 0 0 0 -3.2007 5.0651 -0.4829 H 0 0 0 0 0 0 -5.0824 1.6805 1.7178 H 0 0 0 0 0 0 -6.1799 0.5123 0.9917 H 0 0 0 0 0 0 -4.6101 -0.0072 1.5680 H 0 0 0 0 0 0 -4.9482 2.5033 -1.9567 H 0 0 0 0 0 0 -6.3965 1.9452 -1.1260 H 0 0 0 0 0 0 -5.3487 3.1398 -0.3693 H 0 0 0 0 0 0 -4.0282 -0.9713 -0.8179 H 0 0 0 0 0 0 -5.5914 -0.4625 -1.4222 H 0 0 0 0 0 0 -4.1220 0.0919 -2.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01410003 > 4_S_6_3_10_5 > 3.46288 > 0.000102299 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC01410003-1193 $$$$ ZINC01410464 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1924 1.0753 0.1533 C 0 0 0 0 0 0 -0.7984 1.6282 1.4499 C 0 0 0 0 0 0 -0.8139 3.1432 1.4729 C 0 0 0 0 0 0 0.2855 3.7450 1.9246 N 0 0 0 0 0 0 0.2801 5.0965 1.8909 C 0 0 0 0 0 0 -0.8593 5.7847 1.3860 C 0 0 0 0 0 0 -1.9281 5.0816 0.9366 N 0 0 0 0 0 0 -1.9024 3.7419 0.9736 N 0 0 0 0 0 0 -0.9969 7.2465 1.2985 C 0 0 0 0 0 0 -1.4731 7.9897 2.3998 C 0 0 0 0 0 0 -1.5634 9.3932 2.3339 C 0 0 0 0 0 0 -1.1839 10.0707 1.1581 C 0 0 0 0 0 0 -0.7170 9.3357 0.0503 C 0 0 0 0 0 0 -0.6283 7.9322 0.1214 C 0 0 0 0 0 0 -1.2817 11.5805 1.0838 C 0 0 0 0 0 0 1.5134 5.7172 2.4011 C 0 0 0 0 0 0 2.6543 5.1666 2.9247 C 0 0 0 0 0 0 3.5528 6.2209 3.2675 C 0 0 0 0 0 0 2.9482 7.4038 2.9478 C 0 0 0 0 0 0 1.7131 7.0858 2.4231 N 0 0 0 0 0 0 1.0309 7.7604 2.0949 H 0 0 0 0 0 0 -0.1906 -0.0142 0.1544 H 0 0 0 0 0 0 0.8363 1.4157 0.0309 H 0 0 0 0 0 0 -0.7610 1.4122 -0.7140 H 0 0 0 0 0 0 -1.8179 1.2608 1.5713 H 0 0 0 0 0 0 -0.2355 1.2654 2.3104 H 0 0 0 0 0 0 -1.7683 7.4769 3.3047 H 0 0 0 0 0 0 -1.9294 9.9451 3.1883 H 0 0 0 0 0 0 -0.4291 9.8430 -0.8597 H 0 0 0 0 0 0 -0.2717 7.3747 -0.7335 H 0 0 0 0 0 0 -2.0894 11.9504 1.7162 H 0 0 0 0 0 0 -0.3487 12.0361 1.4161 H 0 0 0 0 0 0 -1.4799 11.9083 0.0628 H 0 0 0 0 0 0 2.8192 4.1054 3.0459 H 0 0 0 0 0 0 4.5373 6.1191 3.7019 H 0 0 0 0 0 0 3.2780 8.4291 3.0436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC01410464 > 23.4949 > 0.000131823 > 1 > ZINC01410464-1194 $$$$ ZINC01420471 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4566 6.3752 -1.2347 C 0 0 0 0 0 0 -1.9663 5.6739 0.0424 C 0 0 0 0 0 0 -3.5039 5.7231 0.0531 C 0 0 0 0 0 0 -1.4393 6.3601 1.3207 C 0 0 0 0 0 0 -1.6657 4.2718 0.0321 O 0 0 0 0 0 0 -0.4132 3.7551 0.0205 C 0 0 0 0 0 0 0.6317 4.4092 0.0172 O 0 0 0 0 0 0 -0.5221 2.3784 0.0133 N 0 0 0 0 0 0 0.5306 1.4485 0.0009 C 0 0 0 0 0 0 1.8223 1.7724 -0.0062 N 0 0 0 0 0 0 2.1817 2.7194 -0.0033 H 0 0 0 0 0 0 2.5336 0.5840 -0.0177 C 0 0 0 0 0 0 1.5943 -0.4330 -0.0170 C 0 0 0 0 0 0 0.3151 0.1434 -0.0050 N 0 0 0 0 0 0 1.7783 -1.8939 -0.0264 C 0 0 0 0 0 0 3.0764 -2.4485 -0.0386 C 0 0 0 0 0 0 3.2616 -3.8462 -0.0476 C 0 0 0 0 0 0 2.1449 -4.7042 -0.0445 C 0 0 0 0 0 0 0.8454 -4.1619 -0.0324 C 0 0 0 0 0 0 0.6659 -2.7637 -0.0234 C 0 0 0 0 0 0 -1.8133 5.8708 -2.1332 H 0 0 0 0 0 0 -1.7997 7.4091 -1.2792 H 0 0 0 0 0 0 -0.3679 6.4007 -1.2827 H 0 0 0 0 0 0 -3.9110 5.2214 0.9318 H 0 0 0 0 0 0 -3.8709 6.7499 0.0616 H 0 0 0 0 0 0 -3.9228 5.2319 -0.8260 H 0 0 0 0 0 0 -0.3501 6.3850 1.3543 H 0 0 0 0 0 0 -1.7817 7.3934 1.3821 H 0 0 0 0 0 0 -1.7840 5.8450 2.2179 H 0 0 0 0 0 0 -1.4573 2.0096 0.0176 H 0 0 0 0 0 0 3.6141 0.5661 -0.0252 H 0 0 0 0 0 0 3.9352 -1.7961 -0.0410 H 0 0 0 0 0 0 4.2605 -4.2575 -0.0569 H 0 0 0 0 0 0 2.2844 -5.7764 -0.0514 H 0 0 0 0 0 0 -0.0159 -4.8139 -0.0299 H 0 0 0 0 0 0 -0.3309 -2.3487 -0.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01420471 > -14.6808 > 0.000149257 > 1 > ZINC01420471-1195 $$$$ ZINC01420471 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5933 6.3419 -1.2565 C 0 0 0 0 0 0 -1.9693 5.6558 0.0741 C 0 0 0 0 0 0 -3.5023 5.6355 0.2026 C 0 0 0 0 0 0 -1.3808 6.4038 1.2894 C 0 0 0 0 0 0 -1.6039 4.2681 0.0774 O 0 0 0 0 0 0 -0.3308 3.8100 -0.0176 C 0 0 0 0 0 0 0.6672 4.5194 -0.1185 O 0 0 0 0 0 0 -0.3941 2.4272 0.0215 N 0 0 0 0 0 0 0.6773 1.5051 -0.0442 C 0 0 0 0 0 0 1.9663 1.8018 -0.1513 N 0 0 0 0 0 0 -0.4410 -0.2743 0.1011 H 0 0 0 0 0 0 2.6071 0.5602 -0.1700 C 0 0 0 0 0 0 1.6713 -0.4497 -0.0771 C 0 0 0 0 0 0 0.4459 0.1900 0.0044 N 0 0 0 0 0 0 1.7922 -1.9057 -0.0435 C 0 0 0 0 0 0 3.0408 -2.5034 0.2398 C 0 0 0 0 0 0 3.1768 -3.9044 0.2804 C 0 0 0 0 0 0 2.0630 -4.7277 0.0356 C 0 0 0 0 0 0 0.8143 -4.1465 -0.2506 C 0 0 0 0 0 0 0.6798 -2.7451 -0.2897 C 0 0 0 0 0 0 -1.9923 5.7961 -2.1119 H 0 0 0 0 0 0 -1.9871 7.3576 -1.3007 H 0 0 0 0 0 0 -0.5137 6.4161 -1.3894 H 0 0 0 0 0 0 -3.8174 5.1436 1.1236 H 0 0 0 0 0 0 -3.9148 6.6450 0.2126 H 0 0 0 0 0 0 -3.9638 5.1010 -0.6285 H 0 0 0 0 0 0 -0.2944 6.4800 1.2378 H 0 0 0 0 0 0 -1.7659 7.4220 1.3491 H 0 0 0 0 0 0 -1.6302 5.9016 2.2244 H 0 0 0 0 0 0 -1.3300 2.0719 0.1077 H 0 0 0 0 0 0 3.6821 0.4914 -0.2502 H 0 0 0 0 0 0 3.9093 -1.8905 0.4345 H 0 0 0 0 0 0 4.1376 -4.3471 0.4999 H 0 0 0 0 0 0 2.1672 -5.8025 0.0653 H 0 0 0 0 0 0 -0.0409 -4.7778 -0.4436 H 0 0 0 0 0 0 -0.2884 -2.3294 -0.5235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01420471 > -3.4226 > 0.000113774 > 1 > ZINC01420471-1196 $$$$ ZINC01422182 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.9986 2.5593 -3.3586 C 0 0 0 0 0 0 -0.8113 1.6376 -3.5596 C 0 0 0 0 0 0 -0.3813 1.3238 -4.8659 C 0 0 0 0 0 0 0.7177 0.4683 -5.0631 C 0 0 0 0 0 0 1.3885 -0.0758 -3.9532 C 0 0 0 0 0 0 0.9624 0.2354 -2.6477 C 0 0 0 0 0 0 -0.1433 1.0978 -2.4370 C 0 0 0 0 0 0 -0.6184 1.4496 -1.1906 O 0 0 0 0 0 0 0.0498 0.9462 -0.0448 C 0 0 0 0 0 0 -0.6575 1.5001 1.1969 C 0 0 0 0 0 0 0.0439 1.0980 2.4879 C 0 0 0 0 0 0 0.8658 1.9246 3.1766 C 0 0 0 0 0 0 1.4676 1.4900 4.3572 N 0 0 0 0 0 0 2.0802 2.1252 4.8511 H 0 0 0 0 0 0 1.2781 0.2601 4.8931 C 0 0 0 0 0 0 2.0048 -0.2216 6.2973 S 0 0 0 0 0 0 0.4432 -0.5388 4.1762 N 0 0 0 0 0 0 0.2809 -1.4615 4.5471 H 0 0 0 0 0 0 -0.1965 -0.2495 3.0229 C 0 0 0 0 0 0 -0.9157 -1.0909 2.4888 O 0 0 0 0 0 0 1.2326 3.3435 2.7772 C 0 0 0 0 0 0 -1.6984 3.4385 -2.7881 H 0 0 0 0 0 0 -2.4154 2.8937 -4.3084 H 0 0 0 0 0 0 -2.7830 2.0438 -2.8039 H 0 0 0 0 0 0 -0.8931 1.7370 -5.7228 H 0 0 0 0 0 0 1.0441 0.2287 -6.0649 H 0 0 0 0 0 0 2.2313 -0.7347 -4.1027 H 0 0 0 0 0 0 1.5022 -0.2045 -1.8239 H 0 0 0 0 0 0 0.0222 -0.1448 -0.0390 H 0 0 0 0 0 0 1.0934 1.2654 -0.0501 H 0 0 0 0 0 0 -0.7181 2.5851 1.1236 H 0 0 0 0 0 0 -1.6901 1.1485 1.2208 H 0 0 0 0 0 0 0.3485 3.9820 2.7906 H 0 0 0 0 0 0 1.9716 3.7823 3.4489 H 0 0 0 0 0 0 1.6484 3.3580 1.7689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01422182 > -17.4587 > 6.92126e-05 > 1 > ZINC01422182-1197 $$$$ ZINC01422183 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.6758 1.0238 -0.0612 C 0 0 0 0 0 0 -1.3129 1.6810 0.0118 C 0 0 0 0 0 0 -0.1495 0.8914 0.0979 C 0 0 0 0 0 0 1.1132 1.5082 0.1703 C 0 0 0 0 0 0 1.2186 2.9127 0.1576 C 0 0 0 0 0 0 0.0549 3.7175 0.0725 C 0 0 0 0 0 0 -1.2036 3.0868 0.0017 C 0 0 0 0 0 0 0.0619 5.0954 0.0544 O 0 0 0 0 0 0 1.3138 5.7623 0.0955 C 0 0 0 0 0 0 1.0499 7.2714 0.0465 C 0 0 0 0 0 0 2.3386 8.0811 -0.0168 C 0 0 0 0 0 0 2.8243 8.6186 -1.1607 C 0 0 0 0 0 0 4.0076 9.3563 -1.1409 N 0 0 0 0 0 0 4.3511 9.7445 -2.0093 H 0 0 0 0 0 0 4.7312 9.5933 -0.0202 C 0 0 0 0 0 0 6.1286 10.4758 -0.0318 S 0 0 0 0 0 0 4.2095 9.0421 1.1082 N 0 0 0 0 0 0 4.7238 9.1990 1.9603 H 0 0 0 0 0 0 3.0845 8.3053 1.2295 C 0 0 0 0 0 0 2.7504 7.8662 2.3276 O 0 0 0 0 0 0 2.1947 8.4898 -2.5371 C 0 0 0 0 0 0 -3.0833 0.8917 0.9413 H 0 0 0 0 0 0 -3.3716 1.6343 -0.6375 H 0 0 0 0 0 0 -2.6126 0.0456 -0.5387 H 0 0 0 0 0 0 -0.2202 -0.1870 0.1108 H 0 0 0 0 0 0 2.0047 0.9020 0.2378 H 0 0 0 0 0 0 2.2044 3.3468 0.2176 H 0 0 0 0 0 0 -2.0926 3.6974 -0.0598 H 0 0 0 0 0 0 1.8511 5.5034 1.0095 H 0 0 0 0 0 0 1.9239 5.4647 -0.7591 H 0 0 0 0 0 0 0.4194 7.4995 -0.8119 H 0 0 0 0 0 0 0.4748 7.5739 0.9229 H 0 0 0 0 0 0 1.2196 8.9780 -2.5554 H 0 0 0 0 0 0 2.8099 8.9433 -3.3153 H 0 0 0 0 0 0 2.0546 7.4388 -2.7930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01422183 > -14.6761 > 0.00011255 > 1 > ZINC01422183-1198 $$$$ ZINC01428555 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4027 4.1706 -1.2877 C 0 0 0 0 0 0 1.0772 3.6338 -0.0165 C 0 0 0 0 0 0 0.4195 4.1903 1.2550 C 0 0 0 0 0 0 1.1136 2.1117 -0.0049 C 0 0 0 0 0 0 -0.0849 1.3640 0.0089 C 0 0 0 0 0 0 -0.0464 -0.0435 0.0195 C 0 0 0 0 0 0 1.1963 -0.7062 0.0168 C 0 0 0 0 0 0 2.3989 0.0250 0.0033 C 0 0 0 0 0 0 2.3537 1.4362 -0.0078 C 0 0 0 0 0 0 3.6490 -0.7538 0.0016 C 0 0 0 0 0 0 3.6617 -2.1125 0.0266 C 0 0 0 0 0 0 2.3839 -2.8549 0.0247 C 0 0 0 0 0 0 2.2901 -4.0798 0.0284 O 0 0 0 0 0 0 1.2577 -2.1181 0.0248 N 0 0 0 0 0 0 0.3929 -2.6334 0.0265 H 0 0 0 0 0 0 4.9452 -2.8460 -0.0341 C 0 0 0 0 0 0 5.8178 -2.6624 -1.1305 C 0 0 0 0 0 0 7.0469 -3.3484 -1.1783 C 0 0 0 0 0 0 7.4078 -4.2219 -0.1341 C 0 0 0 0 0 0 6.5376 -4.4129 0.9568 C 0 0 0 0 0 0 5.3082 -3.7274 1.0073 C 0 0 0 0 0 0 4.7820 -0.0298 -0.0017 O 0 0 0 0 0 0 -0.6422 3.8668 -1.3507 H 0 0 0 0 0 0 0.4324 5.2600 -1.3180 H 0 0 0 0 0 0 0.9093 3.8034 -2.1809 H 0 0 0 0 0 0 2.1084 3.9907 -0.0260 H 0 0 0 0 0 0 0.9378 3.8369 2.1471 H 0 0 0 0 0 0 0.4495 5.2800 1.2681 H 0 0 0 0 0 0 -0.6245 3.8877 1.3366 H 0 0 0 0 0 0 -1.0397 1.8689 0.0111 H 0 0 0 0 0 0 -0.9710 -0.6018 0.0294 H 0 0 0 0 0 0 3.2746 2.0006 -0.0181 H 0 0 0 0 0 0 5.5428 -2.0027 -1.9418 H 0 0 0 0 0 0 7.7106 -3.2098 -2.0196 H 0 0 0 0 0 0 8.3487 -4.7518 -0.1731 H 0 0 0 0 0 0 6.8099 -5.0894 1.7539 H 0 0 0 0 0 0 4.6423 -3.8838 1.8443 H 0 0 0 0 0 0 5.5024 -0.6436 0.0344 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 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 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 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 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01428555 > 18.6938 > 0.000139027 > 1 > ZINC01428555-1199 $$$$ ZINC01428555 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4037 4.1867 -1.2361 C 0 0 0 0 0 0 1.0678 3.6241 0.0291 C 0 0 0 0 0 0 0.3924 4.1435 1.3067 C 0 0 0 0 0 0 1.1168 2.1024 0.0035 C 0 0 0 0 0 0 -0.0715 1.3433 -0.0148 C 0 0 0 0 0 0 -0.0120 -0.0629 -0.0380 C 0 0 0 0 0 0 1.2218 -0.7415 -0.0438 C 0 0 0 0 0 0 2.4161 0.0249 -0.0259 C 0 0 0 0 0 0 2.3597 1.4362 -0.0020 C 0 0 0 0 0 0 3.6532 -0.6554 -0.0302 C 0 0 0 0 0 0 3.6682 -2.0668 -0.0550 C 0 0 0 0 0 0 2.4187 -2.7273 -0.0732 C 0 0 0 0 0 0 2.3886 -4.0875 -0.1090 O 0 0 0 0 0 0 1.2380 -2.0885 -0.0661 N 0 0 0 0 0 0 3.2652 -4.4350 -0.1638 H 0 0 0 0 0 0 4.9362 -2.8174 -0.0626 C 0 0 0 0 0 0 5.7588 -2.8235 -1.2101 C 0 0 0 0 0 0 6.9707 -3.5402 -1.2201 C 0 0 0 0 0 0 7.3731 -4.2588 -0.0790 C 0 0 0 0 0 0 6.5614 -4.2581 1.0707 C 0 0 0 0 0 0 5.3500 -3.5404 1.0774 C 0 0 0 0 0 0 4.8381 0.0341 -0.0035 O 0 0 0 0 0 0 -0.6380 3.8767 -1.3189 H 0 0 0 0 0 0 0.4252 5.2767 -1.2395 H 0 0 0 0 0 0 0.9234 3.8452 -2.1320 H 0 0 0 0 0 0 2.0961 3.9894 0.0399 H 0 0 0 0 0 0 0.9042 3.7716 2.1951 H 0 0 0 0 0 0 0.4137 5.2327 1.3473 H 0 0 0 0 0 0 -0.6500 3.8310 1.3697 H 0 0 0 0 0 0 -1.0325 1.8367 -0.0108 H 0 0 0 0 0 0 -0.9214 -0.6434 -0.0517 H 0 0 0 0 0 0 3.2788 2.0036 0.0122 H 0 0 0 0 0 0 5.4583 -2.2787 -2.0949 H 0 0 0 0 0 0 7.5914 -3.5399 -2.1049 H 0 0 0 0 0 0 8.3033 -4.8093 -0.0853 H 0 0 0 0 0 0 6.8692 -4.8068 1.9495 H 0 0 0 0 0 0 4.7386 -3.5430 1.9697 H 0 0 0 0 0 0 5.5787 -0.5542 0.0342 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 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 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 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 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01428555 > -19.1055 > 0.000134915 > 1 > ZINC01428555-1200 $$$$ ZINC01428555 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4037 4.1867 -1.2361 C 0 0 0 0 0 0 1.0678 3.6241 0.0291 C 0 0 0 0 0 0 0.3924 4.1435 1.3067 C 0 0 0 0 0 0 1.1168 2.1024 0.0035 C 0 0 0 0 0 0 -0.0715 1.3433 -0.0148 C 0 0 0 0 0 0 -0.0120 -0.0629 -0.0380 C 0 0 0 0 0 0 1.2218 -0.7415 -0.0438 C 0 0 0 0 0 0 2.4161 0.0249 -0.0259 C 0 0 0 0 0 0 2.3597 1.4362 -0.0020 C 0 0 0 0 0 0 3.6532 -0.6554 -0.0302 C 0 0 0 0 0 0 3.6682 -2.0668 -0.0550 C 0 0 0 0 0 0 2.4187 -2.7273 -0.0732 C 0 0 0 0 0 0 2.3886 -4.0875 -0.1090 O 0 0 0 0 0 0 1.2380 -2.0885 -0.0661 N 0 0 0 0 0 0 3.2652 -4.4350 -0.1638 H 0 0 0 0 0 0 4.9362 -2.8174 -0.0626 C 0 0 0 0 0 0 5.7588 -2.8235 -1.2101 C 0 0 0 0 0 0 6.9707 -3.5402 -1.2201 C 0 0 0 0 0 0 7.3731 -4.2588 -0.0790 C 0 0 0 0 0 0 6.5614 -4.2581 1.0707 C 0 0 0 0 0 0 5.3500 -3.5404 1.0774 C 0 0 0 0 0 0 4.8381 0.0341 -0.0035 O 0 0 0 0 0 0 -0.6380 3.8767 -1.3189 H 0 0 0 0 0 0 0.4252 5.2767 -1.2395 H 0 0 0 0 0 0 0.9234 3.8452 -2.1320 H 0 0 0 0 0 0 2.0961 3.9894 0.0399 H 0 0 0 0 0 0 0.9042 3.7716 2.1951 H 0 0 0 0 0 0 0.4137 5.2327 1.3473 H 0 0 0 0 0 0 -0.6500 3.8310 1.3697 H 0 0 0 0 0 0 -1.0325 1.8367 -0.0108 H 0 0 0 0 0 0 -0.9214 -0.6434 -0.0517 H 0 0 0 0 0 0 3.2788 2.0036 0.0122 H 0 0 0 0 0 0 5.4583 -2.2787 -2.0949 H 0 0 0 0 0 0 7.5914 -3.5399 -2.1049 H 0 0 0 0 0 0 8.3033 -4.8093 -0.0853 H 0 0 0 0 0 0 6.8692 -4.8068 1.9495 H 0 0 0 0 0 0 4.7386 -3.5430 1.9697 H 0 0 0 0 0 0 5.5787 -0.5542 0.0342 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 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 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 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 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01428555 > -19.1055 > 0.000134915 > 1 > ZINC01428555-1201 $$$$ ZINC01433169 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.5449 2.5936 6.0298 C 0 0 0 0 0 0 -0.8598 3.0496 4.5987 C 0 0 0 0 0 0 -1.8385 2.1310 3.8263 C 0 0 1 0 0 0 -2.7270 1.9762 4.4410 H 0 0 0 0 0 0 -2.3038 2.8033 2.5145 C 0 0 0 0 0 0 -1.1983 2.8248 1.4325 C 0 0 2 0 0 0 -0.3980 3.4857 1.7672 H 0 0 0 0 0 0 -1.7116 3.3433 0.1222 C 0 0 0 0 0 0 -1.5612 2.7340 -1.0902 C 0 0 0 0 0 0 -2.2006 3.5692 -2.0672 C 0 0 0 0 0 0 -2.3975 3.5029 -3.4659 C 0 0 0 0 0 0 -3.0899 4.5216 -4.1535 C 0 0 0 0 0 0 -3.6010 5.6321 -3.4537 C 0 0 0 0 0 0 -3.4200 5.7263 -2.0610 C 0 0 0 0 0 0 -2.7290 4.7060 -1.3840 C 0 0 0 0 0 0 -2.4032 4.5295 -0.0531 N 0 0 0 0 0 0 -2.6351 5.1538 0.7030 H 0 0 0 0 0 0 -0.8363 1.4350 -1.2297 C 0 0 0 0 0 0 0.0768 1.1998 -0.0067 C 0 0 0 0 0 0 -0.5976 1.4865 1.2663 N 0 0 0 0 0 0 -0.6758 0.5348 2.2784 C 0 0 0 0 0 0 -1.2297 0.7699 3.4838 C 0 0 0 0 0 0 -1.3794 -0.3531 4.4342 C 0 0 0 0 0 0 -1.9470 -0.2729 5.5232 O 0 0 0 0 0 0 -1.4575 2.4441 6.6079 H 0 0 0 0 0 0 0.0146 1.6585 6.0410 H 0 0 0 0 0 0 0.0587 3.3375 6.5501 H 0 0 0 0 0 0 0.0745 3.1527 4.0456 H 0 0 0 0 0 0 -1.2869 4.0513 4.6579 H 0 0 0 0 0 0 -2.6701 3.8108 2.7103 H 0 0 0 0 0 0 -3.1566 2.2456 2.1238 H 0 0 0 0 0 0 -2.0104 2.6552 -4.0100 H 0 0 0 0 0 0 -3.2300 4.4501 -5.2233 H 0 0 0 0 0 0 -4.1311 6.4096 -3.9861 H 0 0 0 0 0 0 -3.8101 6.5754 -1.5213 H 0 0 0 0 0 0 -0.2486 1.4127 -2.1476 H 0 0 0 0 0 0 -1.5596 0.6225 -1.3023 H 0 0 0 0 0 0 0.4720 0.1836 -0.0255 H 0 0 0 0 0 0 0.9395 1.8642 -0.0734 H 0 0 0 0 0 0 -0.2909 -0.4381 2.0042 H 0 0 0 0 0 0 -0.9506 -1.2971 4.0968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 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 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 M END > ZINC01433169 > 3_S_22_5_2_4 > 6_R_20_8_5_7 > 24.5547 > 9.50205e-05 > 1 > 3_S_22_5_2_4 > 6_R_20_8_5_7 > 3_S_22_5_2_4 > 6_R_20_8_5_7 > ZINC01433169-1202 $$$$ ZINC01446484 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5009 -0.5315 0.1618 C 0 0 0 0 0 0 -0.0642 0.0165 0.1165 C 0 0 1 0 0 0 0.3866 -0.3520 -0.8068 H 0 0 0 0 0 0 -0.0530 1.5585 0.0499 C 0 0 0 0 0 0 1.3784 2.1141 -0.0255 C 0 0 0 0 0 0 2.2356 1.6103 1.1456 C 0 0 0 0 0 0 2.2351 0.0733 1.2113 C 0 0 0 0 0 0 0.8063 -0.5026 1.2866 C 0 0 1 0 0 0 0.8727 -1.5902 1.2057 H 0 0 0 0 0 0 0.1892 -0.1768 2.5659 N 0 0 0 0 0 0 0.2531 -0.8918 3.6885 C 0 0 0 0 0 0 0.8642 -1.9522 3.8268 O 0 0 0 0 0 0 -0.5068 -0.2756 4.8099 C 0 0 0 0 0 0 -0.5124 -0.9019 5.9964 N 0 0 0 0 0 0 -0.0159 -1.7698 6.1339 H 0 0 0 0 0 0 -1.2766 -0.1412 6.8586 C 0 0 0 0 0 0 -1.6514 -0.2635 8.2074 C 0 0 0 0 0 0 -2.4667 0.7337 8.7800 C 0 0 0 0 0 0 -2.8944 1.8326 8.0039 C 0 0 0 0 0 0 -2.5111 1.9443 6.6494 C 0 0 0 0 0 0 -1.6963 0.9601 6.0540 C 0 0 0 0 0 0 -1.2045 0.8644 4.7624 N 0 0 0 0 0 0 -2.0597 -0.2381 -0.7272 H 0 0 0 0 0 0 -1.5033 -1.6211 0.2052 H 0 0 0 0 0 0 -2.0502 -0.1644 1.0293 H 0 0 0 0 0 0 -0.6181 1.8968 -0.8196 H 0 0 0 0 0 0 -0.5598 1.9762 0.9210 H 0 0 0 0 0 0 1.8373 1.8173 -0.9697 H 0 0 0 0 0 0 1.3542 3.2047 -0.0261 H 0 0 0 0 0 0 1.8576 2.0212 2.0828 H 0 0 0 0 0 0 3.2577 1.9764 1.0425 H 0 0 0 0 0 0 2.8262 -0.2667 2.0632 H 0 0 0 0 0 0 2.7336 -0.3228 0.3255 H 0 0 0 0 0 0 -0.3637 0.6664 2.6510 H 0 0 0 0 0 0 -1.3219 -1.1055 8.7968 H 0 0 0 0 0 0 -2.7663 0.6581 9.8169 H 0 0 0 0 0 0 -3.5197 2.5940 8.4496 H 0 0 0 0 0 0 -2.8360 2.7825 6.0537 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 8 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 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC01446484 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -18.4648 > 9.59135e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC01446484-1203 $$$$ ZINC01446484 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3902 -0.7561 0.0907 C 0 0 0 0 0 0 -0.0024 -0.0926 0.0681 C 0 0 1 0 0 0 0.5169 -0.4836 -0.8099 H 0 0 0 0 0 0 -0.1101 1.4369 -0.1110 C 0 0 0 0 0 0 1.2755 2.1004 -0.1690 C 0 0 0 0 0 0 2.1250 1.7460 1.0610 C 0 0 0 0 0 0 2.2374 0.2214 1.2340 C 0 0 0 0 0 0 0.8562 -0.4626 1.3014 C 0 0 1 0 0 0 1.0121 -1.5448 1.2876 H 0 0 0 0 0 0 0.1570 -0.0969 2.5330 N 0 0 0 0 0 0 0.3154 -0.7314 3.7040 C 0 0 0 0 0 0 1.0193 -1.7243 3.8484 O 0 0 0 0 0 0 -0.4788 -0.2234 4.8701 C 0 0 0 0 0 0 -0.7822 -0.9700 5.9613 N 0 0 0 0 0 0 -0.4969 -1.9431 6.0512 H 0 0 0 0 0 0 -1.4739 -0.1733 6.8646 C 0 0 0 0 0 0 -2.0078 -0.4676 8.1108 C 0 0 0 0 0 0 -2.6530 0.5894 8.7873 C 0 0 0 0 0 0 -2.7452 1.8792 8.2225 C 0 0 0 0 0 0 -2.1957 2.1700 6.9534 C 0 0 0 0 0 0 -1.5634 1.1179 6.2906 C 0 0 0 0 0 0 -1.9215 -0.5748 -0.8447 H 0 0 0 0 0 0 -1.3044 -1.8376 0.2055 H 0 0 0 0 0 0 -2.0184 -0.3838 0.8990 H 0 0 0 0 0 0 -0.6504 1.6615 -1.0324 H 0 0 0 0 0 0 -0.6950 1.8783 0.6951 H 0 0 0 0 0 0 1.7946 1.7777 -1.0734 H 0 0 0 0 0 0 1.1701 3.1831 -0.2531 H 0 0 0 0 0 0 1.6942 2.1968 1.9544 H 0 0 0 0 0 0 3.1219 2.1769 0.9539 H 0 0 0 0 0 0 2.8298 -0.0179 2.1186 H 0 0 0 0 0 0 2.7949 -0.1900 0.3903 H 0 0 0 0 0 0 -0.5556 0.5990 2.4083 H 0 0 0 0 0 0 -1.9395 -1.4523 8.5555 H 0 0 0 0 0 0 -3.0850 0.4056 9.7641 H 0 0 0 0 0 0 -3.2487 2.6589 8.7828 H 0 0 0 0 0 0 -2.2771 3.1676 6.5449 H 0 0 0 0 0 0 -0.9170 1.0490 5.0529 N 0 3 0 0 0 0 -0.7428 1.8028 4.4069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 2 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01446484 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 17.7385 > 0.000100322 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC01446484-1204 $$$$ ZINC01446485 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0326 1.5912 2.5014 C 0 0 0 0 0 0 -2.2901 1.0977 1.2469 C 0 0 2 0 0 0 -2.3574 0.0082 1.2351 H 0 0 0 0 0 0 -0.7949 1.4660 1.3164 C 0 0 0 0 0 0 -0.0272 0.9658 0.0829 C 0 0 0 0 0 0 -0.6543 1.5009 -1.2126 C 0 0 0 0 0 0 -2.1439 1.1369 -1.2976 C 0 0 0 0 0 0 -2.9190 1.6358 -0.0614 C 0 0 1 0 0 0 -2.8711 2.7274 -0.0414 H 0 0 0 0 0 0 -4.3149 1.2328 -0.1521 N 0 0 0 0 0 0 -5.2983 1.9096 -0.7458 C 0 0 0 0 0 0 -5.1704 2.9780 -1.3451 O 0 0 0 0 0 0 -6.6211 1.2400 -0.6177 C 0 0 0 0 0 0 -7.6892 1.8247 -1.1810 N 0 0 0 0 0 0 -7.6067 2.6971 -1.6818 H 0 0 0 0 0 0 -8.7811 1.0201 -0.9237 C 0 0 0 0 0 0 -10.1484 1.0884 -1.2409 C 0 0 0 0 0 0 -11.0015 0.0565 -0.7999 C 0 0 0 0 0 0 -10.4821 -1.0229 -0.0530 C 0 0 0 0 0 0 -9.1062 -1.0803 0.2595 C 0 0 0 0 0 0 -8.2328 -0.0607 -0.1701 C 0 0 0 0 0 0 -6.8682 0.0892 0.0172 N 0 0 0 0 0 0 -4.0701 1.2564 2.5170 H 0 0 0 0 0 0 -2.5613 1.2152 3.4098 H 0 0 0 0 0 0 -3.0358 2.6803 2.5559 H 0 0 0 0 0 0 -0.3473 1.0440 2.2171 H 0 0 0 0 0 0 -0.6849 2.5485 1.3980 H 0 0 0 0 0 0 -0.0259 -0.1252 0.0678 H 0 0 0 0 0 0 1.0175 1.2733 0.1449 H 0 0 0 0 0 0 -0.5404 2.5851 -1.2554 H 0 0 0 0 0 0 -0.1235 1.1012 -2.0774 H 0 0 0 0 0 0 -2.5705 1.5668 -2.2052 H 0 0 0 0 0 0 -2.2475 0.0548 -1.3907 H 0 0 0 0 0 0 -4.6247 0.3792 0.2951 H 0 0 0 0 0 0 -10.5410 1.9157 -1.8121 H 0 0 0 0 0 0 -12.0574 0.0904 -1.0337 H 0 0 0 0 0 0 -11.1423 -1.8112 0.2821 H 0 0 0 0 0 0 -8.7062 -1.9035 0.8299 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 8 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 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC01446485 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > -15.8529 > 5.5401e-05 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > ZINC01446485-1205 $$$$ ZINC01446485 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.9558 1.8799 2.5057 C 0 0 0 0 0 0 -2.2274 1.2350 1.3127 C 0 0 2 0 0 0 -2.2603 0.1530 1.4515 H 0 0 0 0 0 0 -0.7415 1.6438 1.3012 C 0 0 0 0 0 0 0.0183 0.9991 0.1319 C 0 0 0 0 0 0 -0.6444 1.3381 -1.2107 C 0 0 0 0 0 0 -2.1255 0.9327 -1.2163 C 0 0 0 0 0 0 -2.8913 1.5800 -0.0432 C 0 0 1 0 0 0 -2.8555 2.6660 -0.1674 H 0 0 0 0 0 0 -4.2850 1.1387 -0.0457 N 0 0 0 0 0 0 -5.2507 1.7216 -0.7730 C 0 0 0 0 0 0 -5.0690 2.7099 -1.4746 O 0 0 0 0 0 0 -6.6372 1.1643 -0.6447 C 0 0 0 0 0 0 -7.7632 1.8704 -0.9157 N 0 0 0 0 0 0 -7.7369 2.8433 -1.2142 H 0 0 0 0 0 0 -8.8607 1.0356 -0.7488 C 0 0 0 0 0 0 -10.2185 1.2819 -0.8921 C 0 0 0 0 0 0 -11.0862 0.1950 -0.6543 C 0 0 0 0 0 0 -10.5934 -1.0768 -0.2926 C 0 0 0 0 0 0 -9.2082 -1.3187 -0.1519 C 0 0 0 0 0 0 -8.3584 -0.2372 -0.3851 C 0 0 0 0 0 0 -3.9841 1.5342 2.6023 H 0 0 0 0 0 0 -2.4505 1.6455 3.4437 H 0 0 0 0 0 0 -2.9782 2.9667 2.4123 H 0 0 0 0 0 0 -0.2650 1.3597 2.2408 H 0 0 0 0 0 0 -0.6551 2.7297 1.2333 H 0 0 0 0 0 0 0.0547 -0.0831 0.2648 H 0 0 0 0 0 0 1.0547 1.3407 0.1299 H 0 0 0 0 0 0 -0.5561 2.4088 -1.4025 H 0 0 0 0 0 0 -0.1158 0.8381 -2.0235 H 0 0 0 0 0 0 -2.5700 1.2292 -2.1679 H 0 0 0 0 0 0 -2.1979 -0.1543 -1.1634 H 0 0 0 0 0 0 -4.5080 0.4539 0.6540 H 0 0 0 0 0 0 -10.6075 2.2524 -1.1731 H 0 0 0 0 0 0 -12.1554 0.3410 -0.7546 H 0 0 0 0 0 0 -11.3004 -1.8810 -0.1231 H 0 0 0 0 0 0 -8.8567 -2.3035 0.1226 H 0 0 0 0 0 0 -6.9659 -0.1194 -0.3460 N 0 3 0 0 0 0 -6.2915 -0.8501 -0.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 2 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01446485 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 21.0216 > 9.77414e-05 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > ZINC01446485-1206 $$$$ ZINC01446486 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.8848 -1.8584 -2.1519 C 0 0 0 0 0 0 8.4343 -1.7609 -0.7176 C 0 0 1 0 0 0 7.9841 -2.5702 -0.1397 H 0 0 0 0 0 0 9.9604 -1.9770 -0.7013 C 0 0 0 0 0 0 10.5307 -1.9043 0.7238 C 0 0 0 0 0 0 10.1678 -0.5726 1.3967 C 0 0 0 0 0 0 8.6487 -0.3462 1.3919 C 0 0 0 0 0 0 8.0711 -0.4192 -0.0360 C 0 0 2 0 0 0 8.5038 0.3931 -0.6252 H 0 0 0 0 0 0 6.6259 -0.2484 0.0015 N 0 0 0 0 0 0 5.9629 0.9074 -0.0456 C 0 0 0 0 0 0 6.4776 2.0252 -0.0960 O 0 0 0 0 0 0 4.4857 0.7281 -0.0338 C 0 0 0 0 0 0 3.7100 1.8221 -0.0723 N 0 0 0 0 0 0 4.1101 2.7481 -0.1080 H 0 0 0 0 0 0 2.3972 1.3955 -0.0538 C 0 0 0 0 0 0 1.1521 2.0468 -0.0749 C 0 0 0 0 0 0 -0.0231 1.2690 -0.0440 C 0 0 0 0 0 0 0.0594 -0.1393 0.0072 C 0 0 0 0 0 0 1.3164 -0.7823 0.0278 C 0 0 0 0 0 0 2.5060 -0.0265 -0.0023 C 0 0 0 0 0 0 3.8294 -0.4363 0.0095 N 0 0 0 0 0 0 8.2679 -1.0516 -2.7776 H 0 0 0 0 0 0 8.1684 -2.8024 -2.6176 H 0 0 0 0 0 0 6.7960 -1.8051 -2.1738 H 0 0 0 0 0 0 10.2059 -2.9449 -1.1404 H 0 0 0 0 0 0 10.4464 -1.2254 -1.3254 H 0 0 0 0 0 0 10.1441 -2.7340 1.3175 H 0 0 0 0 0 0 11.6145 -2.0243 0.6974 H 0 0 0 0 0 0 10.5432 -0.5570 2.4206 H 0 0 0 0 0 0 10.6610 0.2490 0.8753 H 0 0 0 0 0 0 8.4260 0.6250 1.8364 H 0 0 0 0 0 0 8.1694 -1.0930 2.0265 H 0 0 0 0 0 0 6.0215 -1.0598 0.0304 H 0 0 0 0 0 0 1.0941 3.1238 -0.1140 H 0 0 0 0 0 0 -0.9916 1.7511 -0.0594 H 0 0 0 0 0 0 -0.8463 -0.7299 0.0307 H 0 0 0 0 0 0 1.3829 -1.8579 0.0668 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 8 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 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC01446486 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > -15.8529 > 6.04418e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > ZINC01446486-1207 $$$$ ZINC01446486 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.0592 -1.6622 -2.2955 C 0 0 0 0 0 0 8.5401 -1.7115 -0.8341 C 0 0 1 0 0 0 8.1209 -2.6104 -0.3786 H 0 0 0 0 0 0 10.0741 -1.8482 -0.7739 C 0 0 0 0 0 0 10.5838 -1.9203 0.6736 C 0 0 0 0 0 0 10.1190 -0.7021 1.4838 C 0 0 0 0 0 0 8.5913 -0.5546 1.4368 C 0 0 0 0 0 0 8.0767 -0.4808 -0.0163 C 0 0 2 0 0 0 8.4997 0.4121 -0.4853 H 0 0 0 0 0 0 6.6177 -0.3896 -0.0309 N 0 0 0 0 0 0 5.9412 0.7636 0.0858 C 0 0 0 0 0 0 6.4802 1.8609 0.1727 O 0 0 0 0 0 0 4.4444 0.6900 0.0261 C 0 0 0 0 0 0 3.6504 1.7310 -0.3291 N 0 0 0 0 0 0 4.0288 2.6378 -0.5955 H 0 0 0 0 0 0 2.3240 1.3337 -0.2208 C 0 0 0 0 0 0 1.1468 2.0210 -0.4786 C 0 0 0 0 0 0 -0.0566 1.3195 -0.2533 C 0 0 0 0 0 0 -0.0578 -0.0120 0.2138 C 0 0 0 0 0 0 1.1467 -0.7030 0.4763 C 0 0 0 0 0 0 2.3312 -0.0027 0.2468 C 0 0 0 0 0 0 8.4274 -0.7681 -2.8010 H 0 0 0 0 0 0 8.4243 -2.5244 -2.8552 H 0 0 0 0 0 0 6.9731 -1.6657 -2.3770 H 0 0 0 0 0 0 10.3945 -2.7407 -1.3136 H 0 0 0 0 0 0 10.5429 -1.0026 -1.2803 H 0 0 0 0 0 0 10.2294 -2.8374 1.1465 H 0 0 0 0 0 0 11.6736 -1.9757 0.6805 H 0 0 0 0 0 0 10.4553 -0.7922 2.5177 H 0 0 0 0 0 0 10.5873 0.2009 1.0883 H 0 0 0 0 0 0 8.3053 0.3443 1.9857 H 0 0 0 0 0 0 8.1355 -1.3969 1.9587 H 0 0 0 0 0 0 6.1481 -1.2400 -0.2852 H 0 0 0 0 0 0 1.1356 3.0439 -0.8332 H 0 0 0 0 0 0 -1.0011 1.8169 -0.4411 H 0 0 0 0 0 0 -1.0087 -0.5074 0.3740 H 0 0 0 0 0 0 1.1177 -1.7217 0.8370 H 0 0 0 0 0 0 3.6731 -0.3625 0.4032 N 0 3 0 0 0 0 4.0390 -1.2239 0.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 2 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01446486 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 21.0216 > 9.23333e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > ZINC01446486-1208 $$$$ ZINC01446487 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1220 1.5917 -0.0422 C 0 0 0 0 0 0 0.1213 0.0535 -0.0185 C 0 0 2 0 0 0 -0.9232 -0.2626 0.0070 H 0 0 0 0 0 0 0.7970 -0.4889 1.2588 C 0 0 0 0 0 0 0.7747 -2.0254 1.3054 C 0 0 0 0 0 0 1.4150 -2.6317 0.0474 C 0 0 0 0 0 0 0.7393 -2.1011 -1.2288 C 0 0 0 0 0 0 0.7514 -0.5600 -1.2925 C 0 0 2 0 0 0 0.1526 -0.2500 -2.1522 H 0 0 0 0 0 0 2.1093 -0.0656 -1.4796 N 0 0 0 0 0 0 2.7299 0.1444 -2.6399 C 0 0 0 0 0 0 2.2494 -0.0615 -3.7552 O 0 0 0 0 0 0 4.1118 0.6697 -2.4691 C 0 0 0 0 0 0 4.8407 0.9157 -3.5683 N 0 0 0 0 0 0 4.4690 0.7511 -4.4921 H 0 0 0 0 0 0 6.0679 1.3898 -3.1495 C 0 0 0 0 0 0 7.2348 1.8125 -3.8086 C 0 0 0 0 0 0 8.3320 2.2470 -3.0377 C 0 0 0 0 0 0 8.2507 2.2539 -1.6284 C 0 0 0 0 0 0 7.0725 1.8267 -0.9776 C 0 0 0 0 0 0 5.9618 1.3877 -1.7264 C 0 0 0 0 0 0 4.7223 0.9314 -1.3083 N 0 0 0 0 0 0 1.1328 1.9996 -0.0106 H 0 0 0 0 0 0 -0.3595 1.9697 -0.9446 H 0 0 0 0 0 0 -0.4208 1.9963 0.8124 H 0 0 0 0 0 0 1.8284 -0.1383 1.3164 H 0 0 0 0 0 0 0.2935 -0.0934 2.1419 H 0 0 0 0 0 0 1.2979 -2.3779 2.1953 H 0 0 0 0 0 0 -0.2549 -2.3742 1.3969 H 0 0 0 0 0 0 2.4805 -2.3982 0.0267 H 0 0 0 0 0 0 1.3419 -3.7193 0.0805 H 0 0 0 0 0 0 1.2226 -2.5208 -2.1123 H 0 0 0 0 0 0 -0.2933 -2.4516 -1.2590 H 0 0 0 0 0 0 2.6706 0.1652 -0.6700 H 0 0 0 0 0 0 7.2923 1.8055 -4.8863 H 0 0 0 0 0 0 9.2397 2.5764 -3.5259 H 0 0 0 0 0 0 9.0963 2.5885 -1.0431 H 0 0 0 0 0 0 7.0069 1.8306 0.0988 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 8 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 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC01446487 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > -18.4648 > 9.01887e-05 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > ZINC01446487-1209 $$$$ ZINC01446487 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0638 1.5637 -0.2219 C 0 0 0 0 0 0 0.0178 0.0322 -0.1013 C 0 0 2 0 0 0 -1.0088 -0.3396 -0.1378 H 0 0 0 0 0 0 0.6088 -0.3971 1.2587 C 0 0 0 0 0 0 0.6601 -1.9272 1.3976 C 0 0 0 0 0 0 1.4236 -2.5763 0.2332 C 0 0 0 0 0 0 0.8290 -2.1534 -1.1213 C 0 0 0 0 0 0 0.7754 -0.6200 -1.2828 C 0 0 2 0 0 0 0.2233 -0.3942 -2.1993 H 0 0 0 0 0 0 2.1237 -0.0632 -1.3886 N 0 0 0 0 0 0 2.8099 0.0317 -2.5371 C 0 0 0 0 0 0 2.3523 -0.2842 -3.6294 O 0 0 0 0 0 0 4.1842 0.6273 -2.4657 C 0 0 0 0 0 0 4.8194 1.1925 -3.5228 N 0 0 0 0 0 0 4.3891 1.2615 -4.4427 H 0 0 0 0 0 0 6.0880 1.5869 -3.1177 C 0 0 0 0 0 0 7.1088 2.2161 -3.8155 C 0 0 0 0 0 0 8.2981 2.4724 -3.1007 C 0 0 0 0 0 0 8.4387 2.1029 -1.7462 C 0 0 0 0 0 0 7.3941 1.4598 -1.0445 C 0 0 0 0 0 0 6.2209 1.2142 -1.7583 C 0 0 0 0 0 0 0.9105 2.0425 -0.1321 H 0 0 0 0 0 0 -0.4934 1.8578 -1.1806 H 0 0 0 0 0 0 -0.7044 1.9799 0.5570 H 0 0 0 0 0 0 1.6074 0.0174 1.3921 H 0 0 0 0 0 0 0.0024 0.0131 2.0682 H 0 0 0 0 0 0 1.1199 -2.2028 2.3479 H 0 0 0 0 0 0 -0.3568 -2.3229 1.4297 H 0 0 0 0 0 0 2.4784 -2.3079 0.2830 H 0 0 0 0 0 0 1.3819 -3.6626 0.3283 H 0 0 0 0 0 0 1.3885 -2.6080 -1.9404 H 0 0 0 0 0 0 -0.1835 -2.5532 -1.2031 H 0 0 0 0 0 0 2.4582 0.3635 -0.5438 H 0 0 0 0 0 0 7.0135 2.5005 -4.8558 H 0 0 0 0 0 0 9.1227 2.9621 -3.6056 H 0 0 0 0 0 0 9.3733 2.3192 -1.2411 H 0 0 0 0 0 0 7.5289 1.1841 -0.0079 H 0 0 0 0 0 0 5.0170 0.6046 -1.3931 N 0 3 0 0 0 0 4.7904 0.1678 -0.5135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 2 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01446487 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 17.7385 > 0.000150846 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > ZINC01446487-1210 $$$$ ZINC01456181 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4402 0.0355 8.7326 C 0 0 0 0 0 0 2.0331 1.1106 7.9144 C 0 0 0 0 0 0 1.2057 0.8422 6.8120 C 0 0 0 0 0 0 0.7717 -0.4797 6.5015 C 0 0 0 0 0 0 1.1923 -1.5337 7.3326 C 0 0 0 0 0 0 2.0259 -1.2921 8.4517 C 0 0 0 0 0 0 2.4569 -2.4135 9.3133 N 0 3 0 0 0 0 2.0711 -3.5423 9.0268 O 0 0 0 0 0 0 3.1790 -2.1612 10.2724 O 0 5 0 0 0 0 -0.0290 -0.4909 5.3726 N 0 0 0 0 0 0 -0.0733 0.7947 5.0313 C 0 0 0 0 0 0 0.6325 1.6212 5.8237 N 0 0 0 0 0 0 0.7127 2.6155 5.6872 H 0 0 0 0 0 0 -0.8005 1.3036 3.8311 C 0 0 0 0 0 0 0.0652 1.2356 2.5627 C 0 0 0 0 0 0 -0.6682 1.6495 1.2706 C 0 0 0 0 0 0 0.1794 1.2999 0.0298 C 0 0 0 0 0 0 -0.5278 1.6944 -1.2766 C 0 0 0 0 0 0 -0.8911 3.1862 -1.2821 C 0 0 0 0 0 0 -1.7412 3.5478 -0.0554 C 0 0 0 0 0 0 -1.0360 3.1499 1.2517 C 0 0 0 0 0 0 3.0776 0.2232 9.5869 H 0 0 0 0 0 0 2.3537 2.1174 8.1354 H 0 0 0 0 0 0 0.8686 -2.5371 7.1039 H 0 0 0 0 0 0 -1.1320 2.3229 4.0260 H 0 0 0 0 0 0 -1.7023 0.7041 3.6982 H 0 0 0 0 0 0 0.4135 0.2068 2.4547 H 0 0 0 0 0 0 0.9622 1.8417 2.6951 H 0 0 0 0 0 0 -1.5920 1.0711 1.2098 H 0 0 0 0 0 0 0.3949 0.2305 0.0132 H 0 0 0 0 0 0 1.1446 1.8053 0.0861 H 0 0 0 0 0 0 0.1115 1.4641 -2.1297 H 0 0 0 0 0 0 -1.4316 1.0957 -1.3994 H 0 0 0 0 0 0 0.0200 3.7862 -1.2882 H 0 0 0 0 0 0 -1.4305 3.4354 -2.1968 H 0 0 0 0 0 0 -1.9533 4.6177 -0.0534 H 0 0 0 0 0 0 -2.7066 3.0435 -0.1184 H 0 0 0 0 0 0 -0.1353 3.7531 1.3753 H 0 0 0 0 0 0 -1.6896 3.3960 2.0882 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 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 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 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01456181 > 0.542344 > 6.8522e-05 > 1 > ZINC01456181-1211 $$$$ ZINC01456701 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.4888 -4.8622 2.1421 C 0 0 0 0 0 0 1.5445 -5.1298 1.1184 C 0 0 0 0 0 0 2.3182 -4.2810 0.3628 C 0 0 0 0 0 0 3.2254 -5.0756 -0.4167 C 0 0 0 0 0 0 4.2487 -4.8062 -1.3558 C 0 0 0 0 0 0 4.9705 -5.8529 -1.9667 C 0 0 0 0 0 0 4.6814 -7.1948 -1.6512 C 0 0 0 0 0 0 3.6674 -7.4926 -0.7215 C 0 0 0 0 0 0 2.9543 -6.4422 -0.1172 C 0 0 0 0 0 0 1.9302 -6.4261 0.8115 N 0 0 0 0 0 0 1.5116 -7.2430 1.2295 H 0 0 0 0 0 0 2.2741 -2.8115 0.3100 C 0 0 0 0 0 0 1.1753 -2.0330 0.2030 C 0 0 0 0 0 0 -0.1381 -2.5747 0.0670 C 0 0 0 0 0 0 -1.2366 -2.9282 -0.0406 N 0 0 0 0 0 0 1.3153 -0.5761 0.2021 C 0 0 0 0 0 0 2.3898 0.0153 0.3149 O 0 0 0 0 0 0 0.1582 0.0979 0.0667 N 0 0 0 0 0 0 0.0314 1.5198 0.0380 C 0 0 0 0 0 0 -1.2120 2.1290 0.6507 C 0 0 0 0 0 0 -1.0465 2.1134 -0.8442 C 0 0 0 0 0 0 -0.5074 -5.0074 1.7233 H 0 0 0 0 0 0 0.5930 -5.5329 2.9952 H 0 0 0 0 0 0 0.5539 -3.8430 2.5229 H 0 0 0 0 0 0 4.4764 -3.7811 -1.6057 H 0 0 0 0 0 0 5.7492 -5.6247 -2.6814 H 0 0 0 0 0 0 5.2374 -7.9933 -2.1228 H 0 0 0 0 0 0 3.4423 -8.5194 -0.4771 H 0 0 0 0 0 0 3.2421 -2.3347 0.3863 H 0 0 0 0 0 0 -0.7001 -0.4266 -0.0276 H 0 0 0 0 0 0 0.9464 2.1050 0.1330 H 0 0 0 0 0 0 -1.9553 1.4604 1.0813 H 0 0 0 0 0 0 -1.1023 3.0862 1.1576 H 0 0 0 0 0 0 -0.8262 3.0601 -1.3345 H 0 0 0 0 0 0 -1.6787 1.4343 -1.4134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01456701 > 25.6698 > 7.40071e-05 > 1 > ZINC01456701-1212 $$$$ ZINC01459881 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.7095 -1.5781 8.8142 C 0 0 0 0 0 0 -2.3227 -1.3835 8.6658 C 0 0 0 0 0 0 -1.8319 -0.5715 7.6248 C 0 0 0 0 0 0 -2.7275 0.0496 6.7288 C 0 0 0 0 0 0 -4.1163 -0.1489 6.8790 C 0 0 0 0 0 0 -4.6058 -0.9611 7.9203 C 0 0 0 0 0 0 -2.1998 0.9190 5.6053 C 0 0 0 0 0 0 -1.9345 0.1051 4.3322 C 0 0 0 0 0 0 -1.4283 0.9611 3.2605 N 0 0 0 0 0 0 -1.1391 0.5524 2.0000 C 0 0 0 0 0 0 -1.2409 -1.0366 1.4833 S 0 0 0 0 0 0 -0.6273 1.5953 1.2768 N 0 0 0 0 0 0 -1.2172 2.9479 1.3218 C 0 0 0 0 0 0 -2.0451 3.2140 0.0498 C 0 0 0 0 0 0 -1.2154 2.9774 -1.2209 C 0 0 0 0 0 0 -0.5555 1.5911 -1.1955 C 0 0 2 0 0 0 -1.3206 0.8172 -1.2832 H 0 0 0 0 0 0 0.2420 1.3974 0.1053 C 0 0 0 0 0 0 0.3196 1.4876 -2.2940 O 0 0 0 0 0 0 -4.0854 -2.2022 9.6120 H 0 0 0 0 0 0 -1.6348 -1.8589 9.3500 H 0 0 0 0 0 0 -0.7659 -0.4312 7.5172 H 0 0 0 0 0 0 -4.8120 0.3173 6.1962 H 0 0 0 0 0 0 -5.6697 -1.1126 8.0326 H 0 0 0 0 0 0 -1.2846 1.4100 5.9394 H 0 0 0 0 0 0 -2.9213 1.7124 5.4046 H 0 0 0 0 0 0 -2.8552 -0.3827 4.0072 H 0 0 0 0 0 0 -1.2105 -0.6845 4.5412 H 0 0 0 0 0 0 -1.2503 1.9300 3.4703 H 0 0 0 0 0 0 -0.4070 3.6752 1.3916 H 0 0 0 0 0 0 -1.8509 3.1172 2.1924 H 0 0 0 0 0 0 -2.4271 4.2354 0.0573 H 0 0 0 0 0 0 -2.9175 2.5590 0.0388 H 0 0 0 0 0 0 -0.4460 3.7474 -1.2949 H 0 0 0 0 0 0 -1.8423 3.0817 -2.1074 H 0 0 0 0 0 0 0.7403 0.4275 0.1191 H 0 0 0 0 0 0 1.0441 2.1350 0.1532 H 0 0 0 0 0 0 0.6289 0.5950 -2.3492 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 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 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC01459881 > 16_R_19_18_15_17 > 10.1351 > 0.000103667 > 1 > 16_R_19_18_15_17 > 16_R_19_18_15_17 > ZINC01459881-1213 $$$$ ZINC01459882 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.5508 6.0018 0.0150 C 0 0 0 0 0 0 4.2931 5.2970 -1.1766 C 0 0 0 0 0 0 3.1521 4.4775 -1.2785 C 0 0 0 0 0 0 2.2640 4.3611 -0.1883 C 0 0 0 0 0 0 2.5261 5.0671 1.0048 C 0 0 0 0 0 0 3.6674 5.8863 1.1055 C 0 0 0 0 0 0 1.0392 3.4752 -0.2957 C 0 0 0 0 0 0 1.3358 2.0372 0.1490 C 0 0 0 0 0 0 0.1423 1.1997 0.0412 N 0 0 0 0 0 0 0.0680 -0.1080 0.3938 C 0 0 0 0 0 0 1.3668 -1.0085 0.9421 S 0 0 0 0 0 0 -1.1733 -0.5970 0.0950 N 0 0 0 0 0 0 -1.4198 -2.0150 -0.2231 C 0 0 0 0 0 0 -2.0795 -2.7437 0.9619 C 0 0 0 0 0 0 -3.3550 -2.0186 1.4115 C 0 0 0 0 0 0 -3.0676 -0.5360 1.6845 C 0 0 1 0 0 0 -2.4202 -0.4494 2.5594 H 0 0 0 0 0 0 -2.3990 0.1322 0.4693 C 0 0 0 0 0 0 -4.2860 0.1180 1.9557 O 0 0 0 0 0 0 5.4269 6.6293 0.0931 H 0 0 0 0 0 0 4.9722 5.3836 -2.0124 H 0 0 0 0 0 0 2.9651 3.9379 -2.1959 H 0 0 0 0 0 0 1.8564 4.9823 1.8486 H 0 0 0 0 0 0 3.8667 6.4251 2.0206 H 0 0 0 0 0 0 0.6847 3.4877 -1.3274 H 0 0 0 0 0 0 0.2402 3.9030 0.3115 H 0 0 0 0 0 0 1.6926 2.0353 1.1806 H 0 0 0 0 0 0 2.1335 1.6164 -0.4659 H 0 0 0 0 0 0 -0.6858 1.6031 -0.3665 H 0 0 0 0 0 0 -2.0833 -2.0566 -1.0876 H 0 0 0 0 0 0 -0.5115 -2.5343 -0.5321 H 0 0 0 0 0 0 -1.3760 -2.8007 1.7939 H 0 0 0 0 0 0 -2.3124 -3.7724 0.6856 H 0 0 0 0 0 0 -3.7661 -2.4964 2.3016 H 0 0 0 0 0 0 -4.1138 -2.1096 0.6329 H 0 0 0 0 0 0 -2.2191 1.1830 0.6954 H 0 0 0 0 0 0 -3.0802 0.1142 -0.3827 H 0 0 0 0 0 0 -4.1074 0.9537 2.3601 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 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 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC01459882 > 16_S_19_18_15_17 > 11.3826 > 0.00012549 > 1 > 16_S_19_18_15_17 > 16_S_19_18_15_17 > ZINC01459882-1214 $$$$ ZINC01464919 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.3351 6.0797 -1.5465 C 0 0 0 0 0 0 3.8367 5.9372 -0.0975 C 0 0 1 0 0 0 4.6213 5.4528 0.4882 H 0 0 0 0 0 0 3.5065 7.3011 0.5579 C 0 0 1 0 0 0 2.7949 7.8211 -0.0858 H 0 0 0 0 0 0 2.9140 7.1799 1.9852 C 0 0 0 0 0 0 3.8224 8.0928 2.8267 C 0 0 2 0 0 0 3.7571 7.9063 3.8995 H 0 0 0 0 0 0 3.5817 9.5625 2.4376 C 0 0 0 0 0 0 4.2406 9.6565 1.0486 C 0 0 0 0 0 0 4.7322 8.2161 0.8066 C 0 0 1 0 0 0 5.5089 8.1581 0.0447 H 0 0 0 0 0 0 5.1852 7.8163 2.2076 C 0 0 0 0 0 0 2.6458 5.0923 -0.0843 N 0 0 0 0 0 0 2.6342 3.7665 0.1033 C 0 0 0 0 0 0 3.6523 3.0883 0.2173 O 0 0 0 0 0 0 1.2743 3.1289 0.0943 C 0 0 0 0 0 0 1.1162 1.8245 -0.4202 C 0 0 0 0 0 0 -0.1489 1.2035 -0.4209 C 0 0 0 0 0 0 -1.2798 1.8710 0.1035 C 0 0 0 0 0 0 -1.1146 3.1719 0.6337 C 0 0 0 0 0 0 0.1500 3.7948 0.6347 C 0 0 0 0 0 0 -2.6066 1.2205 0.1031 N 0 3 0 0 0 0 -2.6987 0.0904 -0.3656 O 0 0 0 0 0 0 -3.5561 1.8430 0.5690 O 0 5 0 0 0 0 4.5287 5.1019 -1.9898 H 0 0 0 0 0 0 3.6054 6.5908 -2.1749 H 0 0 0 0 0 0 5.2688 6.6381 -1.6000 H 0 0 0 0 0 0 1.8670 7.4815 2.0287 H 0 0 0 0 0 0 2.9776 6.1576 2.3617 H 0 0 0 0 0 0 2.5209 9.8157 2.4150 H 0 0 0 0 0 0 4.0708 10.2380 3.1410 H 0 0 0 0 0 0 5.0809 10.3522 1.0714 H 0 0 0 0 0 0 3.5490 10.0009 0.2788 H 0 0 0 0 0 0 5.9783 8.4526 2.6053 H 0 0 0 0 0 0 5.4954 6.7730 2.2882 H 0 0 0 0 0 0 1.7545 5.5416 -0.2140 H 0 0 0 0 0 0 1.9734 1.2970 -0.8168 H 0 0 0 0 0 0 -0.2484 0.2054 -0.8237 H 0 0 0 0 0 0 -1.9639 3.6946 1.0504 H 0 0 0 0 0 0 0.2489 4.7802 1.0670 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 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 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 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 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 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01464919 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 54.9661 > 0.000100527 > 1 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > ZINC01464919-1215 $$$$ ZINC01470617 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.8956 2.6697 4.6126 C 0 0 0 0 0 0 5.4949 1.6586 3.5203 C 0 0 0 0 0 0 5.9511 0.2589 3.9861 C 0 0 0 0 0 0 6.2490 1.9872 2.2167 C 0 0 0 0 0 0 3.9777 1.7436 3.2727 C 0 0 0 0 0 0 3.4108 2.9658 2.8381 C 0 0 0 0 0 0 2.0279 3.0822 2.6019 C 0 0 0 0 0 0 1.1864 1.9709 2.7923 C 0 0 0 0 0 0 1.7306 0.7502 3.2342 C 0 0 0 0 0 0 3.1144 0.6366 3.4686 C 0 0 0 0 0 0 -0.1982 2.0978 2.5643 N 0 0 0 0 0 0 -1.1681 2.7714 3.2857 C 0 0 0 0 0 0 -1.1606 3.5413 4.4633 C 0 0 0 0 0 0 -2.3716 4.0955 4.9252 C 0 0 0 0 0 0 -3.5681 3.8752 4.2092 C 0 0 0 0 0 0 -3.5632 3.1008 3.0282 C 0 0 0 0 0 0 -2.3633 2.5356 2.5472 C 0 0 0 0 0 0 -2.1268 1.7613 1.4244 N 0 0 0 0 0 0 -0.8136 1.5315 1.4963 C 0 0 0 0 0 0 -0.0989 0.7068 0.4658 C 0 0 0 0 0 0 0.0377 -0.6486 0.8479 O 0 0 0 0 0 0 5.3617 2.4735 5.5432 H 0 0 0 0 0 0 6.9629 2.6196 4.8305 H 0 0 0 0 0 0 5.6773 3.6974 4.3231 H 0 0 0 0 0 0 5.7227 -0.5074 3.2444 H 0 0 0 0 0 0 7.0285 0.2283 4.1519 H 0 0 0 0 0 0 5.4781 -0.0272 4.9264 H 0 0 0 0 0 0 6.0407 2.9969 1.8634 H 0 0 0 0 0 0 7.3286 1.9131 2.3511 H 0 0 0 0 0 0 5.9702 1.2986 1.4182 H 0 0 0 0 0 0 4.0362 3.8321 2.6836 H 0 0 0 0 0 0 1.6152 4.0259 2.2753 H 0 0 0 0 0 0 1.0862 -0.1040 3.3889 H 0 0 0 0 0 0 3.4851 -0.3197 3.8022 H 0 0 0 0 0 0 -0.2369 3.6952 5.0001 H 0 0 0 0 0 0 -2.3857 4.6880 5.8303 H 0 0 0 0 0 0 -4.4953 4.3009 4.5679 H 0 0 0 0 0 0 -4.4748 2.9288 2.4780 H 0 0 0 0 0 0 0.8815 1.1351 0.2549 H 0 0 0 0 0 0 -0.6632 0.7513 -0.4666 H 0 0 0 0 0 0 0.3725 -1.1308 0.1095 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 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 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01470617 > 8.10836 > 5.69044e-05 > 1 > ZINC01470617-1216 $$$$ ZINC01470617 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.9585 3.0037 4.3052 C 0 0 0 0 0 0 5.4974 1.6904 3.6430 C 0 0 0 0 0 0 5.8675 0.5310 4.5935 C 0 0 0 0 0 0 6.2723 1.4816 2.3270 C 0 0 0 0 0 0 3.9880 1.7656 3.3459 C 0 0 0 0 0 0 3.4984 2.7783 2.4868 C 0 0 0 0 0 0 2.1264 2.8800 2.1904 C 0 0 0 0 0 0 1.2200 1.9632 2.7535 C 0 0 0 0 0 0 1.6854 0.9507 3.6124 C 0 0 0 0 0 0 3.0590 0.8529 3.9051 C 0 0 0 0 0 0 -0.1511 2.0573 2.4580 N 0 0 0 0 0 0 -1.1291 2.6024 3.2926 C 0 0 0 0 0 0 -1.0358 3.1700 4.5588 C 0 0 0 0 0 0 -2.2354 3.6361 5.1397 C 0 0 0 0 0 0 -3.4692 3.5273 4.4603 C 0 0 0 0 0 0 -3.5529 2.9486 3.1724 C 0 0 0 0 0 0 -2.3602 2.4941 2.6126 C 0 0 0 0 0 0 -0.7450 1.6270 1.3077 C 0 0 0 0 0 0 -0.1039 0.9713 0.1298 C 0 0 0 0 0 0 -1.0659 0.6635 -0.8635 O 0 0 0 0 0 0 5.4157 3.1889 5.2328 H 0 0 0 0 0 0 7.0211 2.9743 4.5498 H 0 0 0 0 0 0 5.8061 3.8683 3.6594 H 0 0 0 0 0 0 5.5974 -0.4387 4.1737 H 0 0 0 0 0 0 6.9412 0.5036 4.7838 H 0 0 0 0 0 0 5.3785 0.6305 5.5633 H 0 0 0 0 0 0 6.1289 2.3048 1.6274 H 0 0 0 0 0 0 7.3453 1.4010 2.5056 H 0 0 0 0 0 0 5.9561 0.5667 1.8246 H 0 0 0 0 0 0 4.1792 3.4921 2.0467 H 0 0 0 0 0 0 1.7816 3.6673 1.5358 H 0 0 0 0 0 0 0.9979 0.2416 4.0506 H 0 0 0 0 0 0 3.3754 0.0614 4.5667 H 0 0 0 0 0 0 -0.0854 3.2506 5.0704 H 0 0 0 0 0 0 -2.2053 4.0862 6.1258 H 0 0 0 0 0 0 -4.3685 3.8973 4.9401 H 0 0 0 0 0 0 -4.5015 2.8699 2.6593 H 0 0 0 0 0 0 0.3988 0.0585 0.4536 H 0 0 0 0 0 0 0.6558 1.6350 -0.2857 H 0 0 0 0 0 0 -0.6214 0.2444 -1.5895 H 0 0 0 0 0 0 -2.0748 1.8871 1.3944 N 0 3 0 0 0 0 -2.6887 1.6343 0.6288 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 41 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01470617 > 16.9773 > 9.2366e-05 > 1 > ZINC01470617-1217 $$$$ ZINC01472305 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.8726 2.1311 -6.6810 C 0 0 0 0 0 0 3.3935 2.0597 -5.2604 C 0 0 0 0 0 0 3.5051 3.2366 -4.4888 C 0 0 0 0 0 0 3.9918 3.1707 -3.1679 C 0 0 0 0 0 0 4.3667 1.9273 -2.6242 C 0 0 0 0 0 0 4.2626 0.7496 -3.3895 C 0 0 0 0 0 0 3.7750 0.8171 -4.7100 C 0 0 0 0 0 0 4.9662 1.8525 -0.9371 S 0 0 0 0 0 0 5.7560 3.0583 -0.6501 O 0 0 0 0 0 0 5.4816 0.5073 -0.6422 O 0 0 0 0 0 0 3.5386 2.0381 0.0101 N 0 0 0 0 0 0 2.3518 1.4164 -0.1055 C 0 0 0 0 0 0 2.2528 0.0909 -0.6023 C 0 0 0 0 0 0 0.9982 -0.5450 -0.7234 C 0 0 0 0 0 0 -0.1488 0.1659 -0.3338 C 0 0 0 0 0 0 -0.0582 1.4586 0.1642 C 0 0 0 0 0 0 1.1825 2.1062 0.2927 C 0 0 0 0 0 0 -1.4114 2.0097 0.5214 C 0 0 0 0 0 0 -2.3970 0.9467 -0.0214 C 0 0 0 0 0 0 -1.5729 -0.3153 -0.3735 C 0 0 0 0 0 0 3.6981 2.2805 -7.3774 H 0 0 0 0 0 0 2.3555 1.2106 -6.9535 H 0 0 0 0 0 0 2.1704 2.9571 -6.7984 H 0 0 0 0 0 0 3.2198 4.1922 -4.9052 H 0 0 0 0 0 0 4.0828 4.0634 -2.5666 H 0 0 0 0 0 0 4.5572 -0.1964 -2.9591 H 0 0 0 0 0 0 3.6968 -0.0876 -5.2960 H 0 0 0 0 0 0 3.5459 2.8884 0.5471 H 0 0 0 0 0 0 3.1391 -0.4584 -0.8828 H 0 0 0 0 0 0 0.9263 -1.5547 -1.1000 H 0 0 0 0 0 0 1.2280 3.1126 0.6821 H 0 0 0 0 0 0 -1.4873 2.1028 1.6053 H 0 0 0 0 0 0 -1.5747 2.9906 0.0738 H 0 0 0 0 0 0 -2.8397 1.3312 -0.9411 H 0 0 0 0 0 0 -3.2189 0.7396 0.6645 H 0 0 0 0 0 0 -1.8313 -0.7177 -1.3537 H 0 0 0 0 0 0 -1.7087 -1.0987 0.3729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01472305 > 1.18 > 0.000126698 > 1 > ZINC01472305-1218 $$$$ ZINC01476740 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.2275 1.0353 0.2396 C 0 0 0 0 0 0 -0.5188 1.6780 1.3569 C 0 0 0 0 0 0 -0.5605 2.9464 1.8617 C 0 0 0 0 0 0 -1.4817 2.9219 2.9502 C 0 0 0 0 0 0 -1.9237 1.6256 3.0366 C 0 0 0 0 0 0 -1.3476 0.8650 2.0632 O 0 0 0 0 0 0 -2.8702 0.9029 3.9384 C 0 0 0 0 0 0 -1.9127 3.9975 3.8715 C 0 0 0 0 0 0 -2.3393 3.7591 5.0015 O 0 0 0 0 0 0 -1.8498 5.2356 3.3629 N 0 0 0 0 0 0 -2.1996 6.3618 4.0333 N 0 0 0 0 0 0 -2.1258 7.5234 3.4728 C 0 0 0 0 0 0 -1.6526 7.7220 2.0433 C 0 0 0 0 0 0 -2.5244 8.7144 4.2711 C 0 0 0 0 0 0 -2.4615 10.0187 3.7208 C 0 0 0 0 0 0 -2.8390 11.1451 4.4777 C 0 0 0 0 0 0 -3.2874 10.9885 5.8015 C 0 0 0 0 0 0 -3.3570 9.7023 6.3658 C 0 0 0 0 0 0 -2.9791 8.5778 5.6072 C 0 0 0 0 0 0 -3.6463 12.0586 6.5210 N 0 0 0 0 0 0 0.8514 0.2226 0.6117 H 0 0 0 0 0 0 0.8727 1.7538 -0.2655 H 0 0 0 0 0 0 -0.4622 0.6218 -0.4963 H 0 0 0 0 0 0 0.0104 3.7869 1.4970 H 0 0 0 0 0 0 -3.0339 -0.1209 3.6020 H 0 0 0 0 0 0 -2.4787 0.8668 4.9551 H 0 0 0 0 0 0 -3.8357 1.4077 3.9696 H 0 0 0 0 0 0 -1.5285 5.3586 2.4179 H 0 0 0 0 0 0 -2.4329 8.1992 1.4499 H 0 0 0 0 0 0 -0.7730 8.3657 2.0218 H 0 0 0 0 0 0 -1.3817 6.8068 1.5213 H 0 0 0 0 0 0 -2.1236 10.1843 2.7099 H 0 0 0 0 0 0 -2.7800 12.1266 4.0308 H 0 0 0 0 0 0 -3.6986 9.5619 7.3808 H 0 0 0 0 0 0 -3.0445 7.6034 6.0705 H 0 0 0 0 0 0 -3.9796 11.9705 7.4703 H 0 0 0 0 0 0 -3.6162 12.9932 6.1404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01476740 > -0.0962089 > 5.00758e-05 > 1 > ZINC01476740-1219 $$$$ ZINC01495311 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.1537 1.6168 -0.1778 C 0 0 0 0 0 0 -0.8416 1.8079 1.0832 N 0 0 0 0 0 0 -2.2504 1.8036 1.1063 C 0 0 0 0 0 0 -2.9288 1.6333 0.0921 O 0 0 0 0 0 0 -2.8354 2.0156 2.4219 C 0 0 0 0 0 0 -2.0774 2.1873 3.5341 C 0 0 0 0 0 0 -0.6843 2.1489 3.4684 N 0 0 0 0 0 0 -0.0324 1.9791 2.2205 C 0 0 0 0 0 0 1.1984 1.9573 2.1281 O 0 0 0 0 0 0 0.1922 2.3687 4.6044 C 0 0 0 0 0 0 0.8113 3.7582 4.6868 C 0 0 0 0 0 0 2.1670 3.9016 5.0490 C 0 0 0 0 0 0 2.7459 5.1825 5.1384 C 0 0 0 0 0 0 1.9709 6.3270 4.8697 C 0 0 0 0 0 0 0.6162 6.1900 4.5114 C 0 0 0 0 0 0 0.0370 4.9094 4.4213 C 0 0 0 0 0 0 -2.6813 2.4339 4.7651 N 0 0 0 0 0 0 -4.0986 2.5945 5.0389 C 0 0 0 0 0 0 -4.8001 3.8549 4.5885 C 0 0 0 0 0 0 -4.5311 3.6247 6.0549 C 0 0 0 0 0 0 0.4016 0.6807 -0.0999 H 0 0 0 0 0 0 0.5188 2.4659 -0.3135 H 0 0 0 0 0 0 -0.8551 1.5721 -1.0104 H 0 0 0 0 0 0 -3.9126 2.0432 2.4828 H 0 0 0 0 0 0 -0.3641 2.1501 5.5130 H 0 0 0 0 0 0 0.9625 1.5957 4.5548 H 0 0 0 0 0 0 2.7716 3.0292 5.2506 H 0 0 0 0 0 0 3.7865 5.2864 5.4096 H 0 0 0 0 0 0 2.4163 7.3090 4.9359 H 0 0 0 0 0 0 0.0214 7.0676 4.3034 H 0 0 0 0 0 0 -1.0035 4.8176 4.1457 H 0 0 0 0 0 0 -2.0762 2.5946 5.5581 H 0 0 0 0 0 0 -4.6426 1.6517 4.9974 H 0 0 0 0 0 0 -4.2093 4.6170 4.0834 H 0 0 0 0 0 0 -5.8310 3.7657 4.2507 H 0 0 0 0 0 0 -5.3859 3.3853 6.6850 H 0 0 0 0 0 0 -3.7666 4.2420 6.5234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01495311 > 15.1009 > 8.38007e-05 > 1 > ZINC01495311-1220 $$$$ ZINC01500903 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.3727 -4.2589 -5.7825 C 0 0 0 0 0 0 2.7104 -3.3299 -4.7065 N 0 0 0 0 0 0 4.1149 -2.9270 -4.6798 C 0 0 0 0 0 0 1.7980 -2.8782 -3.8071 C 0 0 0 0 0 0 0.5397 -3.5090 -3.6665 C 0 0 0 0 0 0 -0.4046 -3.0427 -2.7308 C 0 0 0 0 0 0 -0.1175 -1.9383 -1.9021 C 0 0 0 0 0 0 1.1308 -1.2945 -2.0522 C 0 0 0 0 0 0 2.0764 -1.7609 -2.9857 C 0 0 0 0 0 0 -1.1485 -1.4748 -0.9354 C 0 0 0 0 0 0 -1.0142 -0.9833 0.2353 N 0 0 0 0 0 0 0.2176 -0.9257 0.8916 C 0 0 0 0 0 0 0.9659 -2.0920 1.1753 C 0 0 0 0 0 0 2.1988 -2.0020 1.8494 C 0 0 0 0 0 0 2.6871 -0.7464 2.2586 C 0 0 0 0 0 0 1.9343 0.4186 1.9993 C 0 0 0 0 0 0 0.7027 0.3254 1.3247 C 0 0 0 0 0 0 2.6180 2.2252 2.5992 Br 0 0 0 0 0 0 3.8631 -0.6565 2.8966 N 0 0 0 0 0 0 1.4311 -3.9781 -6.2564 H 0 0 0 0 0 0 3.1311 -4.2709 -6.5664 H 0 0 0 0 0 0 2.2747 -5.2734 -5.3941 H 0 0 0 0 0 0 4.5001 -2.9292 -3.6592 H 0 0 0 0 0 0 4.7462 -3.6023 -5.2586 H 0 0 0 0 0 0 4.2317 -1.9231 -5.0900 H 0 0 0 0 0 0 0.2806 -4.3683 -4.2657 H 0 0 0 0 0 0 -1.3542 -3.5511 -2.6468 H 0 0 0 0 0 0 1.3733 -0.4286 -1.4543 H 0 0 0 0 0 0 3.0140 -1.2325 -3.0647 H 0 0 0 0 0 0 -2.1708 -1.5832 -1.3073 H 0 0 0 0 0 0 0.6002 -3.0623 0.8718 H 0 0 0 0 0 0 2.7615 -2.9027 2.0448 H 0 0 0 0 0 0 0.1332 1.2231 1.1368 H 0 0 0 0 0 0 4.2880 -1.4693 3.3164 H 0 0 0 0 0 0 4.1182 0.2358 3.3012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01500903 > 17.5298 > 8.85177e-05 > 1 > ZINC01500903-1221 $$$$ ZINC01501442 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.0370 1.1699 -0.0121 C 0 0 0 0 0 0 -0.6838 1.6175 1.1735 O 0 0 0 0 0 0 -0.1612 1.2117 2.3820 C 0 0 0 0 0 0 -0.7462 1.6633 3.5656 C 0 0 0 0 0 0 -0.1711 1.2211 4.7577 C 0 0 0 0 0 0 0.8885 0.3932 4.7629 N 0 0 0 0 0 0 1.3710 0.0288 3.5810 C 0 0 0 0 0 0 0.8985 0.3838 2.3923 N 0 0 0 0 0 0 2.5884 -0.8742 3.5897 C 0 0 0 0 0 0 4.1083 0.1255 3.5932 S 0 0 0 0 0 0 5.4970 -0.9668 3.6020 C 0 0 0 0 0 0 5.3404 -2.3698 3.6080 C 0 0 0 0 0 0 6.4745 -3.2051 3.6150 C 0 0 0 0 0 0 7.7662 -2.6436 3.6160 C 0 0 0 0 0 0 7.9239 -1.2443 3.6101 C 0 0 0 0 0 0 6.7902 -0.4094 3.6031 C 0 0 0 0 0 0 8.8425 -3.4390 3.6227 N 0 0 0 0 0 0 -0.7039 1.6365 5.9585 O 0 0 0 0 0 0 -0.0670 1.1985 7.1530 C 0 0 0 0 0 0 -0.0640 0.0822 -0.0924 H 0 0 0 0 0 0 1.0013 1.5032 -0.0476 H 0 0 0 0 0 0 -0.5484 1.5807 -0.8820 H 0 0 0 0 0 0 -1.5963 2.3264 3.5594 H 0 0 0 0 0 0 2.5645 -1.5126 4.4730 H 0 0 0 0 0 0 2.5726 -1.5188 2.7108 H 0 0 0 0 0 0 4.3651 -2.8276 3.6074 H 0 0 0 0 0 0 6.3412 -4.2769 3.6195 H 0 0 0 0 0 0 8.9077 -0.7987 3.6108 H 0 0 0 0 0 0 6.9135 0.6635 3.5985 H 0 0 0 0 0 0 9.7801 -3.0638 3.6242 H 0 0 0 0 0 0 8.7624 -4.4456 3.6277 H 0 0 0 0 0 0 -0.0946 0.1115 7.2418 H 0 0 0 0 0 0 0.9710 1.5322 7.1944 H 0 0 0 0 0 0 -0.5856 1.6162 8.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01501442 > -119.748 > 0.000146013 > 1 > ZINC01501442-1222 $$$$ ZINC01504755 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.6931 -4.2098 -0.1677 C 0 0 0 0 0 0 -0.2262 -2.7745 -0.0064 C 0 0 0 0 0 0 -0.1391 -1.9429 -1.1424 C 0 0 0 0 0 0 0.2893 -0.6007 -1.0404 C 0 0 0 0 0 0 0.6449 -0.0953 0.2365 C 0 0 0 0 0 0 0.5543 -0.9217 1.3727 C 0 0 0 0 0 0 0.1206 -2.2584 1.2629 C 0 0 0 0 0 0 0.0384 -3.1212 2.5094 C 0 0 0 0 0 0 1.1012 1.1815 0.4116 O 0 0 0 0 0 0 0.3278 0.2274 -2.2559 C 0 0 0 0 0 0 0.0046 1.6112 -2.3979 C 0 0 0 0 0 0 0.2131 1.8823 -3.7194 C 0 0 0 0 0 0 0.6308 0.7087 -4.2973 N 0 0 0 0 0 0 0.8647 0.5912 -5.2720 H 0 0 0 0 0 0 0.7021 -0.3080 -3.4160 N 0 0 0 0 0 0 0.0582 3.1134 -4.4839 C 0 0 0 0 0 0 0.2397 3.3212 -5.8309 C 0 0 0 0 0 0 -0.0621 4.9729 -6.2974 S 0 0 0 0 0 0 -0.4318 5.3413 -4.6209 C 0 0 0 0 0 0 -0.3234 4.2829 -3.8169 N 0 0 0 0 0 0 -0.8254 6.6939 -4.1405 C 0 0 0 0 0 0 -1.6006 -4.3833 0.4107 H 0 0 0 0 0 0 -0.9111 -4.4427 -1.2103 H 0 0 0 0 0 0 0.0762 -4.9020 0.1748 H 0 0 0 0 0 0 -0.4086 -2.3308 -2.1142 H 0 0 0 0 0 0 0.8299 -0.5186 2.3363 H 0 0 0 0 0 0 -0.9809 -3.4761 2.6617 H 0 0 0 0 0 0 0.6983 -3.9843 2.4200 H 0 0 0 0 0 0 0.3347 -2.5646 3.3989 H 0 0 0 0 0 0 1.2597 1.6257 -0.4081 H 0 0 0 0 0 0 -0.3494 2.3068 -1.6516 H 0 0 0 0 0 0 0.5302 2.6077 -6.5848 H 0 0 0 0 0 0 -0.8826 7.3920 -4.9755 H 0 0 0 0 0 0 -1.7997 6.6472 -3.6542 H 0 0 0 0 0 0 -0.0916 7.0622 -3.4238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01504755 > 4.00438 > 0.000101605 > 1 > ZINC01504755-1223 $$$$ ZINC01504755 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8393 -4.1420 -0.1641 C 0 0 0 0 0 0 -0.2733 -2.7427 0.0012 C 0 0 0 0 0 0 -0.2081 -1.8839 -1.1163 C 0 0 0 0 0 0 0.3040 -0.5732 -1.0029 C 0 0 0 0 0 0 0.7606 -0.1272 0.2605 C 0 0 0 0 0 0 0.6981 -0.9792 1.3786 C 0 0 0 0 0 0 0.1839 -2.2865 1.2592 C 0 0 0 0 0 0 0.1293 -3.1807 2.4853 C 0 0 0 0 0 0 1.2850 1.1238 0.4200 O 0 0 0 0 0 0 0.3563 0.2875 -2.1817 C 0 0 0 0 0 0 0.0203 1.5996 -2.3662 C 0 0 0 0 0 0 0.3108 1.8535 -3.7390 C 0 0 0 0 0 0 0.7985 0.7774 -4.3500 N 0 0 0 0 0 0 1.1636 -1.1062 -3.5692 H 0 0 0 0 0 0 0.8197 -0.1712 -3.3927 N 0 0 0 0 0 0 0.1353 3.1036 -4.4825 C 0 0 0 0 0 0 0.4070 3.3397 -5.8071 C 0 0 0 0 0 0 0.0506 4.9753 -6.2855 S 0 0 0 0 0 0 -0.4681 5.3004 -4.6381 C 0 0 0 0 0 0 -0.3639 4.2412 -3.8335 N 0 0 0 0 0 0 -0.9732 6.6236 -4.1807 C 0 0 0 0 0 0 -1.7114 -4.2788 0.4757 H 0 0 0 0 0 0 -1.1482 -4.3305 -1.1926 H 0 0 0 0 0 0 -0.0928 -4.8903 0.1029 H 0 0 0 0 0 0 -0.5709 -2.2267 -2.0741 H 0 0 0 0 0 0 1.0536 -0.6187 2.3330 H 0 0 0 0 0 0 -0.8989 -3.4716 2.7009 H 0 0 0 0 0 0 0.7207 -4.0828 2.3278 H 0 0 0 0 0 0 0.5237 -2.6731 3.3660 H 0 0 0 0 0 0 1.3072 1.6037 -0.3966 H 0 0 0 0 0 0 -0.3951 2.2909 -1.6477 H 0 0 0 0 0 0 0.7984 2.6250 -6.5144 H 0 0 0 0 0 0 -1.0027 7.3267 -5.0128 H 0 0 0 0 0 0 -1.9789 6.5176 -3.7742 H 0 0 0 0 0 0 -0.3197 7.0230 -3.4054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 31 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01504755 > 7.17484 > 0.000110434 > 1 > ZINC01504755-1224 $$$$ ZINC01506209 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.1551 1.3795 0.8759 C 0 0 0 0 0 0 -0.3473 1.3948 -0.4399 C 0 0 0 0 0 0 -0.5780 2.6220 -1.0925 C 0 0 0 0 0 0 -0.3060 3.8332 -0.4248 C 0 0 0 0 0 0 0.2036 3.8200 0.8926 C 0 0 0 0 0 0 0.4280 2.5900 1.5420 C 0 0 0 0 0 0 0.4574 4.9919 1.5578 O 0 0 0 0 0 0 1.4817 5.7752 1.0896 C 0 0 0 0 0 0 1.2499 7.0640 0.5558 C 0 0 0 0 0 0 0.0585 7.8690 0.3539 C 0 0 0 0 0 0 0.3718 9.0784 -0.2235 C 0 0 0 0 0 0 2.0658 9.3031 -0.5550 S 0 0 0 0 0 0 2.4337 7.7207 0.1098 C 0 0 0 0 0 0 3.7002 7.2230 0.1652 N 0 0 0 0 0 0 3.7393 6.0066 0.7014 C 0 0 0 0 0 0 2.7315 5.2701 1.1569 N 0 0 0 0 0 0 -0.6264 10.1396 -0.5562 C 0 0 0 0 0 0 -2.0669 9.5970 -0.5519 C 0 0 0 0 0 0 -2.3219 8.6768 0.6579 C 0 0 0 0 0 0 -1.3544 7.4767 0.6940 C 0 0 0 0 0 0 -1.0568 2.6350 -2.3445 N 0 0 0 0 0 0 0.3317 0.4381 1.3746 H 0 0 0 0 0 0 -0.5533 0.4584 -0.9377 H 0 0 0 0 0 0 -0.4848 4.7781 -0.9158 H 0 0 0 0 0 0 0.8163 2.5787 2.5502 H 0 0 0 0 0 0 4.7190 5.5576 0.7750 H 0 0 0 0 0 0 -0.5406 10.9422 0.1771 H 0 0 0 0 0 0 -0.3980 10.5837 -1.5258 H 0 0 0 0 0 0 -2.7805 10.4212 -0.5715 H 0 0 0 0 0 0 -2.2336 9.0225 -1.4640 H 0 0 0 0 0 0 -2.1906 9.2631 1.5685 H 0 0 0 0 0 0 -3.3544 8.3260 0.6676 H 0 0 0 0 0 0 -1.3997 7.0029 1.6756 H 0 0 0 0 0 0 -1.6999 6.7256 -0.0171 H 0 0 0 0 0 0 -1.1309 1.7809 -2.8781 H 0 0 0 0 0 0 -1.0947 3.4915 -2.8780 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01506209 > -16.8033 > 0.000131542 > 1 > ZINC01506209-1225 $$$$ ZINC01507653 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.1509 1.4251 0.3499 C 0 0 0 0 0 0 -0.1497 0.0053 0.2896 C 0 0 0 0 0 0 1.0631 -0.7147 0.1608 C 0 0 0 0 0 0 2.2458 0.0405 0.0962 C 0 0 0 0 0 0 2.2447 1.4102 0.1547 C 0 0 0 0 0 0 1.0609 2.1552 0.2830 C 0 0 0 0 0 0 3.6559 1.8574 0.0619 C 0 0 0 0 0 0 4.0326 3.0273 0.1165 O 0 0 0 0 0 0 4.4082 0.7355 -0.0719 N 0 0 0 0 0 0 3.6576 -0.3944 -0.0354 C 0 0 0 0 0 0 4.0356 -1.5645 -0.0889 O 0 0 0 0 0 0 5.8755 0.7435 -0.1619 C 0 0 0 0 0 0 6.4528 0.7714 -1.6060 C 0 0 0 0 0 0 6.0752 -0.5036 -2.4094 C 0 0 0 0 0 0 6.7223 -0.4751 -3.8111 C 0 0 2 0 0 0 6.4434 -1.3784 -4.3549 H 0 0 0 0 0 0 8.2574 -0.4140 -3.6742 C 0 0 0 0 0 0 8.6449 0.8653 -2.9045 C 0 0 2 0 0 0 9.7297 0.9119 -2.8024 H 0 0 0 0 0 0 8.0003 0.8349 -1.5030 C 0 0 0 0 0 0 8.1507 2.1090 -3.6718 C 0 0 0 0 0 0 6.6165 2.0358 -3.8091 C 0 0 0 0 0 0 6.2202 0.7622 -4.5846 C 0 0 0 0 0 0 5.9688 2.0115 -2.4077 C 0 0 0 0 0 0 6.1521 3.1692 -4.5076 O 0 0 0 0 0 0 -1.0879 1.9547 0.4481 H 0 0 0 0 0 0 -1.0861 -0.5319 0.3427 H 0 0 0 0 0 0 1.0852 -1.7946 0.1137 H 0 0 0 0 0 0 1.0817 3.2354 0.3273 H 0 0 0 0 0 0 6.2542 1.6029 0.3952 H 0 0 0 0 0 0 6.2641 -0.1282 0.3684 H 0 0 0 0 0 0 6.3894 -1.3991 -1.8706 H 0 0 0 0 0 0 4.9946 -0.5834 -2.5258 H 0 0 0 0 0 0 8.6258 -1.2976 -3.1507 H 0 0 0 0 0 0 8.7279 -0.4231 -4.6584 H 0 0 0 0 0 0 8.3059 1.7190 -0.9410 H 0 0 0 0 0 0 8.3779 -0.0229 -0.9441 H 0 0 0 0 0 0 8.4421 3.0173 -3.1419 H 0 0 0 0 0 0 8.6263 2.1558 -4.6521 H 0 0 0 0 0 0 6.6456 0.7718 -5.5888 H 0 0 0 0 0 0 5.1372 0.7131 -4.7081 H 0 0 0 0 0 0 4.8848 2.0004 -2.5200 H 0 0 0 0 0 0 6.2096 2.9284 -1.8670 H 0 0 0 0 0 0 6.5638 3.1941 -5.3575 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 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 30 1 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 23 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 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01507653 > 15_S_23_14_17_16 > 18_R_21_20_17_19 > 49.1136 > 0.000120925 > 1 > 15_S_23_14_17_16 > 18_R_21_20_17_19 > 15_S_23_14_17_16 > 18_R_21_20_17_19 > ZINC01507653-1226 $$$$ ZINC01507835 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.0370 2.0633 0.5925 C 0 0 0 0 0 0 -5.9458 0.6042 0.1791 C 0 0 0 0 0 0 -7.1187 -0.1780 0.1590 C 0 0 0 0 0 0 -7.0613 -1.5334 -0.2099 C 0 0 0 0 0 0 -5.8316 -2.1122 -0.5704 C 0 0 0 0 0 0 -4.6490 -1.3439 -0.5617 C 0 0 0 0 0 0 -4.7017 0.0189 -0.1643 C 0 0 0 0 0 0 -3.5468 0.8408 -0.1717 N 0 0 0 0 0 0 -2.4917 0.7261 0.6458 C 0 0 0 0 0 0 -2.3475 -0.1752 1.4737 O 0 0 0 0 0 0 -1.4096 1.7983 0.5106 C 0 0 0 0 0 0 -0.3279 1.5890 1.4573 N 0 0 0 0 0 0 0.7933 2.3106 1.6378 C 0 0 0 0 0 0 1.0653 3.4564 0.8571 C 0 0 0 0 0 0 2.2472 4.1944 1.0663 C 0 0 0 0 0 0 3.1639 3.7918 2.0568 C 0 0 0 0 0 0 2.8978 2.6514 2.8370 C 0 0 0 0 0 0 1.7163 1.9136 2.6278 C 0 0 0 0 0 0 3.7792 2.2645 3.7890 F 0 0 0 0 0 0 -3.3507 -2.0063 -0.9927 C 0 0 0 0 0 0 -5.7511 2.7134 -0.2341 H 0 0 0 0 0 0 -7.0500 2.3292 0.8952 H 0 0 0 0 0 0 -5.3756 2.2595 1.4371 H 0 0 0 0 0 0 -8.0701 0.2553 0.4309 H 0 0 0 0 0 0 -7.9620 -2.1299 -0.2194 H 0 0 0 0 0 0 -5.8017 -3.1528 -0.8587 H 0 0 0 0 0 0 -3.5948 1.6739 -0.7335 H 0 0 0 0 0 0 -1.8553 2.7795 0.6795 H 0 0 0 0 0 0 -1.0132 1.7774 -0.5055 H 0 0 0 0 0 0 -0.5001 0.7640 2.0280 H 0 0 0 0 0 0 0.3751 3.7809 0.0929 H 0 0 0 0 0 0 2.4504 5.0694 0.4668 H 0 0 0 0 0 0 4.0717 4.3533 2.2219 H 0 0 0 0 0 0 1.5304 1.0416 3.2369 H 0 0 0 0 0 0 -2.7605 -2.2804 -0.1181 H 0 0 0 0 0 0 -3.5413 -2.9127 -1.5672 H 0 0 0 0 0 0 -2.7566 -1.3393 -1.6169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01507835 > -4.81437 > 5.90933e-05 > 1 > ZINC01507835-1227 $$$$ ZINC01513590 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.2824 9.5954 0.5916 C 0 0 0 0 0 0 -5.8599 8.2905 0.5775 C 0 0 0 0 0 0 -4.9422 7.2932 0.3690 C 0 0 0 0 0 0 -3.3310 7.9555 0.1713 S 0 0 0 0 0 0 -3.9266 9.5799 0.3882 C 0 0 0 0 0 0 -5.1413 5.8287 0.2789 C 0 0 0 0 0 0 -6.2810 5.3659 0.2507 O 0 0 0 0 0 0 -4.0370 5.0669 0.2582 N 0 0 0 0 0 0 -4.0394 3.7137 0.1890 N 0 0 0 0 0 0 -2.9230 3.0742 0.1426 C 0 0 0 0 0 0 -1.5258 3.6835 0.1423 C 0 0 0 0 0 0 -1.5398 4.7705 0.1998 H 0 0 0 0 0 0 -0.7444 3.1220 1.3555 C 0 0 0 0 0 0 -0.6852 1.5770 1.2748 C 0 0 1 0 0 0 -2.1268 1.0123 1.2834 C 0 0 0 0 0 0 -2.9131 1.5633 0.0688 C 0 0 0 0 0 0 -3.9318 1.1724 0.0766 H 0 0 0 0 0 0 -2.1950 1.1384 -1.2349 C 0 0 0 0 0 0 -0.7568 1.7100 -1.2434 C 0 0 2 0 0 0 0.0254 1.1563 -0.0318 C 0 0 0 0 0 0 -0.8092 3.2548 -1.1613 C 0 0 0 0 0 0 -0.0975 1.3221 -2.4268 O 0 0 0 0 0 0 -5.8768 10.4849 0.7465 H 0 0 0 0 0 0 -6.9175 8.1164 0.7178 H 0 0 0 0 0 0 -3.2452 10.4184 0.3488 H 0 0 0 0 0 0 -3.1342 5.5106 0.2954 H 0 0 0 0 0 0 0.2648 3.5356 1.3781 H 0 0 0 0 0 0 -1.2202 3.4318 2.2878 H 0 0 0 0 0 0 -0.1341 1.1859 2.1309 H 0 0 0 0 0 0 -2.6328 1.2797 2.2129 H 0 0 0 0 0 0 -2.1055 -0.0779 1.2536 H 0 0 0 0 0 0 -2.7577 1.4924 -2.1003 H 0 0 0 0 0 0 -2.1720 0.0501 -1.3086 H 0 0 0 0 0 0 0.0946 0.0689 -0.0893 H 0 0 0 0 0 0 1.0513 1.5275 -0.0395 H 0 0 0 0 0 0 0.2001 3.6685 -1.1853 H 0 0 0 0 0 0 -1.3309 3.6682 -2.0261 H 0 0 0 0 0 0 -0.5998 1.6146 -3.1725 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 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 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 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 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 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 21 1 0 0 0 19 22 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01513590 > 35.1836 > 0.000109747 > 1 > 14_R_20_13_15_29 > 19_R_22_21_18_20 > 14_R_20_13_15_29 > 19_R_22_21_18_20 > ZINC01513590-1228 $$$$ ZINC01514781 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.1823 -0.3559 -2.9177 C 0 0 0 0 0 0 -0.1286 1.1479 -2.5984 C 0 0 0 0 0 0 -0.8255 1.9524 -3.7066 C 0 0 0 0 0 0 -0.7351 1.4810 -1.2193 C 0 0 0 0 0 0 0.0600 0.9254 -0.0290 C 0 0 0 0 0 0 -0.5542 1.3807 1.1680 O 0 0 0 0 0 0 -0.0025 1.0050 2.3728 C 0 0 0 0 0 0 1.1548 0.1833 2.5017 C 0 0 0 0 0 0 1.6666 -0.1631 3.7728 C 0 0 0 0 0 0 1.0078 0.3217 4.9152 C 0 0 0 0 0 0 -0.1275 1.1278 4.7919 C 0 0 0 0 0 0 -0.6480 1.4807 3.5358 C 0 0 0 0 0 0 -0.6191 1.4965 6.1355 C 0 0 0 0 0 0 -1.5932 2.1937 6.4158 O 0 0 0 0 0 0 0.3216 0.8401 7.0658 C 0 0 0 0 0 0 1.2894 0.1412 6.3357 C 0 0 0 0 0 0 2.3067 -0.5736 6.9931 C 0 0 0 0 0 0 2.3259 -0.5675 8.4062 C 0 0 0 0 0 0 1.3427 0.1424 9.1389 C 0 0 0 0 0 0 0.3259 0.8567 8.4706 C 0 0 0 0 0 0 1.3688 0.1430 10.5011 O 0 0 0 0 0 0 0.2279 -0.5615 -3.9071 H 0 0 0 0 0 0 0.3974 -0.9428 -2.2057 H 0 0 0 0 0 0 -1.2069 -0.7296 -2.9020 H 0 0 0 0 0 0 0.9193 1.4523 -2.5891 H 0 0 0 0 0 0 -0.7493 3.0250 -3.5248 H 0 0 0 0 0 0 -0.3759 1.7560 -4.6805 H 0 0 0 0 0 0 -1.8850 1.7024 -3.7740 H 0 0 0 0 0 0 -1.7642 1.1234 -1.1674 H 0 0 0 0 0 0 -0.7894 2.5648 -1.1072 H 0 0 0 0 0 0 0.0624 -0.1649 -0.0516 H 0 0 0 0 0 0 1.0926 1.2746 -0.0788 H 0 0 0 0 0 0 1.6716 -0.1966 1.6341 H 0 0 0 0 0 0 2.5441 -0.7863 3.8629 H 0 0 0 0 0 0 -1.5271 2.1052 3.4644 H 0 0 0 0 0 0 3.0549 -1.1139 6.4322 H 0 0 0 0 0 0 3.1030 -1.1132 8.9206 H 0 0 0 0 0 0 -0.4298 1.4021 9.0181 H 0 0 0 0 0 0 2.0782 -0.3567 10.8737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 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 33 1 0 0 0 9 10 1 0 0 0 9 34 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 35 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 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01514781 > 25.2315 > 9.35144e-05 > 1 > ZINC01514781-1229 $$$$ ZINC01516515 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.7632 3.2507 -1.2849 C 0 0 0 0 0 0 3.6896 2.3374 -0.0505 C 0 0 0 0 0 0 3.7637 3.1459 1.2549 C 0 0 0 0 0 0 2.4501 1.4419 -0.0872 C 0 0 0 0 0 0 1.1676 2.0336 -0.0625 C 0 0 0 0 0 0 -0.0170 1.2552 -0.0944 C 0 0 0 0 0 0 0.1132 -0.1602 -0.1528 C 0 0 0 0 0 0 1.3895 -0.7540 -0.1776 C 0 0 0 0 0 0 2.5559 0.0328 -0.1453 C 0 0 0 0 0 0 3.7744 -0.5839 -0.1710 O 0 0 0 0 0 0 -0.9663 -1.0001 -0.1873 O 0 0 0 0 0 0 -1.3622 1.9212 -0.0667 C 0 0 0 0 0 0 -2.4191 1.2838 -0.0928 O 0 0 0 0 0 0 -1.3982 3.4585 -0.0033 C 0 0 0 0 0 0 -2.7960 4.0601 0.0218 C 0 0 0 0 0 0 -3.4453 4.3980 -1.1856 C 0 0 0 0 0 0 -4.7358 4.9627 -1.1601 C 0 0 0 0 0 0 -5.3807 5.1946 0.0691 C 0 0 0 0 0 0 -4.7353 4.8623 1.2748 C 0 0 0 0 0 0 -3.4448 4.2974 1.2532 C 0 0 0 0 0 0 -6.6196 5.7388 0.0918 F 0 0 0 0 0 0 2.9250 3.9455 -1.3317 H 0 0 0 0 0 0 4.6803 3.8402 -1.2806 H 0 0 0 0 0 0 3.7591 2.6607 -2.2022 H 0 0 0 0 0 0 4.5805 1.7099 -0.0765 H 0 0 0 0 0 0 3.7599 2.4824 2.1205 H 0 0 0 0 0 0 4.6808 3.7338 1.2989 H 0 0 0 0 0 0 2.9256 3.8345 1.3591 H 0 0 0 0 0 0 1.1215 3.1098 -0.0181 H 0 0 0 0 0 0 1.4593 -1.8309 -0.2220 H 0 0 0 0 0 0 3.7185 -1.5263 -0.2099 H 0 0 0 0 0 0 -1.7926 -0.5238 -0.1675 H 0 0 0 0 0 0 -0.8625 3.7844 0.8881 H 0 0 0 0 0 0 -0.8629 3.8567 -0.8650 H 0 0 0 0 0 0 -2.9627 4.2213 -2.1361 H 0 0 0 0 0 0 -5.2369 5.2184 -2.0819 H 0 0 0 0 0 0 -5.2361 5.0411 2.2146 H 0 0 0 0 0 0 -2.9619 4.0430 2.1857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 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 12 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 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 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01516515 > 32.9159 > 8.22702e-05 > 1 > ZINC01516515-1230 $$$$ ZINC01518999 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.5214 0.7187 -0.3051 C 0 0 0 0 0 0 6.4095 -0.1458 -0.1299 O 0 0 0 0 0 0 5.1449 0.4050 -0.1016 C 0 0 0 0 0 0 4.8903 1.7911 -0.2409 C 0 0 0 0 0 0 3.5732 2.2831 -0.2027 C 0 0 0 0 0 0 2.4837 1.4080 -0.0299 C 0 0 0 0 0 0 2.7381 0.0270 0.1130 C 0 0 0 0 0 0 4.0605 -0.4832 0.0804 C 0 0 0 0 0 0 4.3661 -1.8220 0.2172 O 0 0 0 0 0 0 3.3130 -2.7381 0.4732 C 0 0 0 0 0 0 1.1223 1.9327 -0.0012 C 0 0 0 0 0 0 0.6547 3.1624 0.3865 C 0 0 0 0 0 0 -0.7697 3.1462 0.2007 C 0 0 0 0 0 0 -1.8106 4.0788 0.4133 C 0 0 0 0 0 0 -3.1617 3.7683 0.1240 C 0 0 0 0 0 0 -3.4766 2.4888 -0.3926 C 0 0 0 0 0 0 -2.4623 1.5363 -0.6158 C 0 0 0 0 0 0 -1.1304 1.8693 -0.3188 C 0 0 0 0 0 0 0.0504 1.1665 -0.4283 N 0 0 0 0 0 0 0.1570 0.2342 -0.7957 H 0 0 0 0 0 0 -4.2257 4.7679 0.3583 N 0 3 0 0 0 0 -3.9000 5.8632 0.8052 O 0 0 0 0 0 0 -5.3822 4.4550 0.0949 O 0 5 0 0 0 0 7.4712 1.2447 -1.2593 H 0 0 0 0 0 0 7.5948 1.4437 0.5065 H 0 0 0 0 0 0 8.4378 0.1287 -0.3028 H 0 0 0 0 0 0 5.6901 2.5012 -0.3800 H 0 0 0 0 0 0 3.4011 3.3434 -0.3167 H 0 0 0 0 0 0 1.8998 -0.6330 0.2627 H 0 0 0 0 0 0 3.7289 -3.7393 0.5856 H 0 0 0 0 0 0 2.7876 -2.4944 1.3975 H 0 0 0 0 0 0 2.6016 -2.7684 -0.3530 H 0 0 0 0 0 0 1.2351 3.9896 0.7674 H 0 0 0 0 0 0 -1.5647 5.0538 0.8067 H 0 0 0 0 0 0 -4.5044 2.2391 -0.6184 H 0 0 0 0 0 0 -2.7110 0.5627 -1.0105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01518999 > 11.0965 > 6.52288e-05 > 1 > ZINC01518999-1231 $$$$ ZINC01519000 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.3502 0.9548 -0.1224 C 0 0 0 0 0 0 -1.0168 1.5345 0.9893 O 0 0 0 0 0 0 -0.9058 2.8945 1.1786 C 0 0 0 0 0 0 -0.1708 3.7585 0.3392 C 0 0 0 0 0 0 -0.1174 5.1351 0.6159 C 0 0 0 0 0 0 -0.7929 5.6889 1.7337 C 0 0 0 0 0 0 -1.5387 4.8228 2.5882 C 0 0 0 0 0 0 -1.5756 3.4418 2.2865 C 0 0 0 0 0 0 -2.2778 5.2874 3.7750 C 0 0 0 0 0 0 -3.0338 4.5887 4.6871 C 0 0 0 0 0 0 -3.5298 5.5361 5.6470 C 0 0 0 0 0 0 -4.3434 5.4514 6.8001 C 0 0 0 0 0 0 -4.6714 6.5955 7.5678 C 0 0 0 0 0 0 -4.1702 7.8574 7.1683 C 0 0 0 0 0 0 -3.3566 7.9751 6.0237 C 0 0 0 0 0 0 -3.0471 6.8239 5.2809 C 0 0 0 0 0 0 -2.2969 6.6205 4.1452 N 0 0 0 0 0 0 -1.7945 7.3074 3.5961 H 0 0 0 0 0 0 -5.5251 6.4711 8.7686 N 0 3 0 0 0 0 -5.9344 5.3550 9.0728 O 0 0 0 0 0 0 -5.7836 7.4884 9.4035 O 0 5 0 0 0 0 -0.7490 7.0426 2.0183 O 0 0 0 0 0 0 -0.0057 7.9039 1.1662 C 0 0 0 0 0 0 -0.5347 -0.1194 -0.1321 H 0 0 0 0 0 0 0.7288 1.1031 -0.0619 H 0 0 0 0 0 0 -0.7196 1.3609 -1.0650 H 0 0 0 0 0 0 0.3618 3.3913 -0.5244 H 0 0 0 0 0 0 0.4590 5.7477 -0.0590 H 0 0 0 0 0 0 -2.1323 2.7664 2.9169 H 0 0 0 0 0 0 -3.2320 3.5279 4.7007 H 0 0 0 0 0 0 -4.7229 4.4862 7.1000 H 0 0 0 0 0 0 -4.4127 8.7393 7.7453 H 0 0 0 0 0 0 -2.9763 8.9394 5.7223 H 0 0 0 0 0 0 -0.0800 8.9264 1.5363 H 0 0 0 0 0 0 1.0520 7.6370 1.1520 H 0 0 0 0 0 0 -0.3976 7.8950 0.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01519000 > 13.8098 > 0.000104661 > 1 > ZINC01519000-1232 $$$$ ZINC01536668 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.7372 -6.2860 0.2450 C 0 0 0 0 0 0 1.0860 -4.8248 -0.0253 C 0 0 0 0 0 0 2.2860 -4.3804 -0.6712 C 0 0 0 0 0 0 2.4772 -2.9683 -0.8805 C 0 0 0 0 0 0 1.4878 -2.0396 -0.4518 C 0 0 0 0 0 0 1.3817 -0.5952 -0.5090 C 0 0 0 0 0 0 0.2295 -0.1444 0.0392 C 0 0 0 0 0 0 -0.8269 -1.3615 0.6767 S 0 0 0 0 0 0 0.3357 -2.5989 0.1800 C 0 0 0 0 0 0 0.0779 1.3251 0.0089 C 0 0 0 0 0 0 1.4372 1.7982 -0.5699 C 0 0 0 0 0 0 2.2205 0.5299 -1.0132 C 0 0 0 0 0 0 3.5850 -2.4504 -1.4558 N 0 0 0 0 0 0 3.3096 -5.4047 -1.0798 C 0 0 0 0 0 0 3.5601 -6.4155 -0.4237 O 0 0 0 0 0 0 3.8981 -5.1269 -2.2568 O 0 0 0 0 0 0 4.8795 -6.0118 -2.7737 C 0 0 0 0 0 0 5.4288 -5.4467 -4.0149 C 0 0 0 0 0 0 5.8791 -4.9651 -5.0426 C 0 0 0 0 0 0 1.3747 -6.6943 1.0313 H 0 0 0 0 0 0 -0.2980 -6.4122 0.5647 H 0 0 0 0 0 0 0.8713 -6.8947 -0.6508 H 0 0 0 0 0 0 -0.7514 1.6127 -0.6386 H 0 0 0 0 0 0 -0.1051 1.7320 1.0043 H 0 0 0 0 0 0 1.3108 2.5109 -1.3863 H 0 0 0 0 0 0 1.9994 2.3123 0.2115 H 0 0 0 0 0 0 3.2251 0.5159 -0.5871 H 0 0 0 0 0 0 2.3144 0.4936 -2.0997 H 0 0 0 0 0 0 3.6217 -1.4641 -1.6819 H 0 0 0 0 0 0 4.2035 -3.0369 -2.0061 H 0 0 0 0 0 0 5.6950 -6.1486 -2.0618 H 0 0 0 0 0 0 4.4445 -6.9881 -2.9920 H 0 0 0 0 0 0 6.2805 -4.5569 -5.9440 H 0 0 0 0 0 0 0.1609 -3.9261 0.3759 N 0 3 0 0 0 0 -0.6920 -4.2499 0.8387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 3 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01536668 > 90.7555 > 6.30848e-05 > 1 > ZINC01536668-1233 $$$$ ZINC01536948 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1443 0.6521 -0.0550 C 0 0 0 0 0 0 -0.6118 1.2694 1.1003 C 0 0 0 0 0 0 -2.0018 1.5133 1.0027 C 0 0 0 0 0 0 -2.6664 2.0845 2.1083 C 0 0 0 0 0 0 -1.8922 2.3820 3.2446 C 0 0 0 0 0 0 -0.5328 2.1029 3.2435 C 0 0 0 0 0 0 0.1249 1.5526 2.1990 N 0 0 0 0 0 0 -0.0842 2.5199 4.4938 C 0 0 0 0 0 0 -1.1962 3.0177 5.1595 N 0 0 0 0 0 0 -1.2017 3.3796 6.1023 H 0 0 0 0 0 0 -2.3384 2.9415 4.3917 N 0 0 0 0 0 0 1.2611 2.4758 5.0705 C 0 0 0 0 0 0 2.2008 1.5022 4.6619 C 0 0 0 0 0 0 3.4889 1.4563 5.2301 C 0 0 0 0 0 0 3.8557 2.3870 6.2194 C 0 0 0 0 0 0 2.9319 3.3627 6.6369 C 0 0 0 0 0 0 1.6444 3.4047 6.0664 C 0 0 0 0 0 0 -3.9827 2.3604 2.1188 N 0 0 0 0 0 0 -4.8868 2.4116 0.9868 C 0 0 0 0 0 0 -6.3237 2.5458 1.4337 C 0 0 0 0 0 0 -7.1178 3.5781 1.1148 C 0 0 0 0 0 0 0.1162 -0.4347 0.0187 H 0 0 0 0 0 0 1.1874 0.9701 -0.0498 H 0 0 0 0 0 0 -0.2946 0.9475 -1.0077 H 0 0 0 0 0 0 -2.5366 1.2617 0.1012 H 0 0 0 0 0 0 1.9343 0.7787 3.9046 H 0 0 0 0 0 0 4.1942 0.7058 4.9036 H 0 0 0 0 0 0 4.8444 2.3536 6.6544 H 0 0 0 0 0 0 3.2127 4.0820 7.3927 H 0 0 0 0 0 0 0.9556 4.1694 6.3926 H 0 0 0 0 0 0 -4.2372 2.8691 2.9586 H 0 0 0 0 0 0 -4.6113 3.2461 0.3401 H 0 0 0 0 0 0 -4.7952 1.4981 0.3980 H 0 0 0 0 0 0 -6.7135 1.7437 2.0452 H 0 0 0 0 0 0 -8.1400 3.6209 1.4612 H 0 0 0 0 0 0 -6.7587 4.3946 0.5055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01536948 > 10.8279 > 0.000108393 > 1 > ZINC01536948-1234 $$$$ ZINC01542529 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.7113 4.1929 -1.1067 C 0 0 0 0 0 0 2.1512 3.3301 -2.0683 C 0 0 0 0 0 0 0.7605 3.3322 -2.2838 C 0 0 0 0 0 0 -0.0529 4.2009 -1.5359 C 0 0 0 0 0 0 0.4850 5.0890 -0.5590 C 0 0 0 0 0 0 1.8860 5.0596 -0.3607 C 0 0 0 0 0 0 -0.6021 5.8485 0.0041 C 0 0 0 0 0 0 -1.7469 5.4055 -0.6092 C 0 0 0 0 0 0 -1.4137 4.4245 -1.5285 N 0 0 0 0 0 0 -2.0901 3.9537 -2.1112 H 0 0 0 0 0 0 -0.5112 6.9295 1.0451 C 0 0 0 0 0 0 -0.2677 8.2430 0.2989 C 0 0 0 0 0 0 -1.1854 9.0389 0.0885 O 0 0 0 0 0 0 1.1642 8.5203 -0.1874 C 0 0 0 0 0 0 2.1166 8.5721 0.5948 O 0 0 0 0 0 0 1.2196 8.6080 -1.5294 O 0 0 0 0 0 0 2.4699 8.6426 -2.1972 C 0 0 0 0 0 0 2.7467 10.0691 -2.7028 C 0 0 0 0 0 0 4.0422 10.1205 -3.5297 C 0 0 0 0 0 0 4.0033 9.1148 -4.6931 C 0 0 0 0 0 0 3.7158 7.6898 -4.1902 C 0 0 0 0 0 0 2.4203 7.6416 -3.3641 C 0 0 0 0 0 0 3.7796 4.1896 -0.9384 H 0 0 0 0 0 0 2.7881 2.6664 -2.6366 H 0 0 0 0 0 0 0.3256 2.6714 -3.0179 H 0 0 0 0 0 0 2.3317 5.7153 0.3727 H 0 0 0 0 0 0 -2.7724 5.7243 -0.4714 H 0 0 0 0 0 0 -1.4296 7.0054 1.6262 H 0 0 0 0 0 0 0.3087 6.7462 1.7398 H 0 0 0 0 0 0 3.2792 8.3405 -1.5299 H 0 0 0 0 0 0 1.9095 10.4128 -3.3119 H 0 0 0 0 0 0 2.8177 10.7552 -1.8581 H 0 0 0 0 0 0 4.8943 9.9011 -2.8847 H 0 0 0 0 0 0 4.1983 11.1292 -3.9137 H 0 0 0 0 0 0 4.9502 9.1346 -5.2343 H 0 0 0 0 0 0 3.2351 9.4123 -5.4086 H 0 0 0 0 0 0 4.5496 7.3407 -3.5794 H 0 0 0 0 0 0 3.6436 7.0029 -5.0341 H 0 0 0 0 0 0 2.2610 6.6322 -2.9820 H 0 0 0 0 0 0 1.5677 7.8656 -4.0066 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 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01542529 > 28.4925 > 0.00014801 > 1 > ZINC01542529-1235 $$$$ ZINC01542777 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.8787 1.4347 0.5911 C 0 0 0 0 0 0 -9.7804 0.5593 -0.0208 C 0 0 0 0 0 0 -9.9983 0.3692 -1.5307 C 0 0 0 0 0 0 -8.5489 1.2331 0.2162 O 0 0 0 0 0 0 -7.3553 0.5429 0.1547 C 0 0 0 0 0 0 -7.2353 -0.8463 -0.0941 C 0 0 0 0 0 0 -5.9674 -1.4564 -0.1299 C 0 0 0 0 0 0 -4.8034 -0.6905 0.0778 C 0 0 0 0 0 0 -3.5413 -1.3102 0.0538 C 0 0 0 0 0 0 -2.3816 -0.5494 0.2838 C 0 0 0 0 0 0 -2.4591 0.8435 0.5170 C 0 0 0 0 0 0 -3.7344 1.4793 0.5135 C 0 0 0 0 0 0 -4.9035 0.7008 0.3192 C 0 0 0 0 0 0 -6.1836 1.2968 0.3630 C 0 0 0 0 0 0 -3.8762 2.8338 0.7219 O 0 0 0 0 0 0 -3.4951 3.6769 -0.3625 C 0 0 0 0 0 0 -4.6416 3.7964 -1.3762 C 0 0 0 0 0 0 -3.1226 5.0358 0.2371 C 0 0 0 0 0 0 -1.1913 1.5956 0.8183 C 0 0 0 0 0 0 -1.1081 2.4491 1.6924 O 0 0 0 0 0 0 -0.1510 1.3049 0.0452 N 0 0 0 0 0 0 -10.8968 2.4237 0.1324 H 0 0 0 0 0 0 -11.8628 0.9845 0.4608 H 0 0 0 0 0 0 -10.7142 1.5698 1.6605 H 0 0 0 0 0 0 -9.8089 -0.3999 0.4967 H 0 0 0 0 0 0 -10.9543 -0.1148 -1.7307 H 0 0 0 0 0 0 -9.9953 1.3288 -2.0483 H 0 0 0 0 0 0 -9.2194 -0.2452 -1.9805 H 0 0 0 0 0 0 -8.0987 -1.4706 -0.2595 H 0 0 0 0 0 0 -5.8954 -2.5180 -0.3144 H 0 0 0 0 0 0 -3.4587 -2.3740 -0.1165 H 0 0 0 0 0 0 -1.4260 -1.0523 0.3075 H 0 0 0 0 0 0 -6.2790 2.3535 0.5629 H 0 0 0 0 0 0 -2.6198 3.2807 -0.8782 H 0 0 0 0 0 0 -5.5444 4.1866 -0.9060 H 0 0 0 0 0 0 -4.3743 4.4665 -2.1931 H 0 0 0 0 0 0 -4.8848 2.8280 -1.8133 H 0 0 0 0 0 0 -2.3033 4.9292 0.9491 H 0 0 0 0 0 0 -2.8046 5.7370 -0.5342 H 0 0 0 0 0 0 -3.9662 5.4761 0.7691 H 0 0 0 0 0 0 -0.2510 0.6359 -0.6987 H 0 0 0 0 0 0 0.7080 1.8022 0.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 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 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC01542777 > -8.30397 > 9.37153e-05 > 1 > ZINC01542777-1236 $$$$ ZINC01554458 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2379 -4.2720 -0.2565 C 0 0 0 0 0 0 0.6773 -2.8536 -0.1937 C 0 0 0 0 0 0 -0.6848 -2.5275 0.1022 C 0 0 0 0 0 0 -1.0724 -1.1402 0.1476 C 0 0 0 0 0 0 -0.1115 -0.1097 -0.0901 C 0 0 0 0 0 0 -0.1866 1.3481 -0.1078 C 0 0 0 0 0 0 1.0351 1.9070 -0.4190 C 0 0 0 0 0 0 2.3119 0.7591 -0.6869 S 0 0 0 0 0 0 1.2058 -0.5652 -0.3814 C 0 0 0 0 0 0 1.2957 3.3751 -0.5384 C 0 0 0 0 0 0 -0.0053 4.1774 -0.7005 C 0 0 0 0 0 0 -1.0787 3.7024 0.2941 C 0 0 0 0 0 0 -1.4079 2.2036 0.1367 C 0 0 0 0 0 0 -2.3467 -0.7566 0.3822 N 0 0 0 0 0 0 -1.6610 -3.6511 0.3248 C 0 0 0 0 0 0 -1.6354 -4.7089 -0.3038 O 0 0 0 0 0 0 -2.5420 -3.4010 1.3098 O 0 0 0 0 0 0 -3.5175 -4.3773 1.6394 C 0 0 0 0 0 0 -4.4092 -3.8341 2.6746 C 0 0 0 0 0 0 -5.1444 -3.3701 3.5319 C 0 0 0 0 0 0 0.8685 -4.7924 -1.1420 H 0 0 0 0 0 0 2.3277 -4.2845 -0.3005 H 0 0 0 0 0 0 0.9470 -4.8494 0.6226 H 0 0 0 0 0 0 1.8199 3.7154 0.3557 H 0 0 0 0 0 0 1.9613 3.5773 -1.3787 H 0 0 0 0 0 0 0.1906 5.2437 -0.5798 H 0 0 0 0 0 0 -0.3864 4.0481 -1.7147 H 0 0 0 0 0 0 -0.7107 3.8825 1.3057 H 0 0 0 0 0 0 -1.9869 4.2993 0.1957 H 0 0 0 0 0 0 -2.1017 2.0851 -0.6975 H 0 0 0 0 0 0 -1.9425 1.8752 1.0287 H 0 0 0 0 0 0 -2.5708 0.2238 0.4942 H 0 0 0 0 0 0 -3.0123 -1.3972 0.8019 H 0 0 0 0 0 0 -4.1166 -4.6406 0.7663 H 0 0 0 0 0 0 -3.0451 -5.2839 2.0200 H 0 0 0 0 0 0 -5.7939 -2.9779 4.2834 H 0 0 0 0 0 0 1.5677 -1.8678 -0.4275 N 0 3 0 0 0 0 2.5387 -2.1043 -0.6457 H 0 0 0 0 0 0 1 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 37 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 37 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 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01554458 > 77.4553 > 6.92708e-05 > 1 > ZINC01554458-1237 $$$$ ZINC01569660 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3502 9.2929 -1.0538 C 0 0 0 0 0 0 -2.3448 7.9273 -0.6763 O 0 0 0 0 0 0 -1.1878 7.3488 -0.3004 C 0 0 0 0 0 0 -0.1166 7.9585 -0.2626 O 0 0 0 0 0 0 -1.3316 5.9062 0.0562 C 0 0 0 0 0 0 -0.2115 5.1919 0.3223 C 0 0 0 0 0 0 -0.0877 3.7744 0.7166 C 0 0 0 0 0 0 -1.0659 3.1000 1.4832 C 0 0 0 0 0 0 -0.9091 1.7384 1.8060 C 0 0 0 0 0 0 0.2262 1.0335 1.3661 C 0 0 0 0 0 0 1.2079 1.6934 0.6034 C 0 0 0 0 0 0 1.0476 3.0561 0.2813 C 0 0 0 0 0 0 2.2905 1.0248 0.1829 N 0 0 0 0 0 0 -2.6994 5.3386 0.0261 C 0 0 0 0 0 0 -3.0292 4.3452 -0.9229 C 0 0 0 0 0 0 -4.3211 3.7848 -0.9524 C 0 0 0 0 0 0 -5.2958 4.2131 -0.0321 C 0 0 0 0 0 0 -4.9772 5.2007 0.9186 C 0 0 0 0 0 0 -3.6846 5.7598 0.9489 C 0 0 0 0 0 0 -6.8772 3.5267 -0.0667 Cl 0 0 0 0 0 0 -2.0131 9.9246 -0.2310 H 0 0 0 0 0 0 -1.6978 9.4610 -1.9117 H 0 0 0 0 0 0 -3.3597 9.5987 -1.3278 H 0 0 0 0 0 0 0.7374 5.7089 0.2728 H 0 0 0 0 0 0 -1.9400 3.6198 1.8450 H 0 0 0 0 0 0 -1.6616 1.2339 2.3937 H 0 0 0 0 0 0 0.3329 -0.0112 1.6194 H 0 0 0 0 0 0 1.7969 3.5597 -0.3119 H 0 0 0 0 0 0 2.4724 0.0797 0.4876 H 0 0 0 0 0 0 3.0551 1.5000 -0.2742 H 0 0 0 0 0 0 -2.2839 4.0049 -1.6277 H 0 0 0 0 0 0 -4.5645 3.0239 -1.6792 H 0 0 0 0 0 0 -5.7259 5.5279 1.6249 H 0 0 0 0 0 0 -3.4486 6.5156 1.6840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01569660 > 15.2634 > 0.000104 > 1 > ZINC01569660-1238 $$$$ ZINC01575059 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -8.0960 -0.1417 0.0300 C 0 0 0 0 0 0 -7.4703 1.2191 0.0331 C 0 0 0 0 0 0 -6.1470 1.6048 0.0246 C 0 0 0 0 0 0 -6.0759 3.0019 0.0424 C 0 0 0 0 0 0 -4.9385 3.8177 0.0467 C 0 0 0 0 0 0 -5.1680 5.2131 0.0688 C 0 0 0 0 0 0 -6.4804 5.7269 0.0861 C 0 0 0 0 0 0 -7.5770 4.8421 0.0799 C 0 0 0 0 0 0 -7.3695 3.4738 0.0565 C 0 0 0 0 0 0 -8.2216 2.3989 0.0432 N 0 0 0 0 0 0 -9.6679 2.5350 0.0476 C 0 0 0 0 0 0 -3.6452 3.1037 0.0285 C 0 0 0 0 0 0 -2.4166 3.8008 0.0311 C 0 0 0 0 0 0 -1.1922 3.1092 0.0137 C 0 0 0 0 0 0 -1.1717 1.7006 -0.0067 C 0 0 0 0 0 0 -2.3875 0.9938 -0.0096 C 0 0 0 0 0 0 -3.6275 1.6728 0.0078 C 0 0 0 0 0 0 -4.8947 0.8481 0.0033 C 0 0 0 0 0 0 -4.8594 -0.3834 -0.0181 O 0 0 0 0 0 0 -0.0175 1.0096 -0.0237 N 0 0 0 0 0 0 1.3310 1.5554 -0.0241 C 0 0 0 0 0 0 -8.8897 -0.2091 0.7740 H 0 0 0 0 0 0 -8.5250 -0.3674 -0.9463 H 0 0 0 0 0 0 -7.3700 -0.9205 0.2617 H 0 0 0 0 0 0 -4.3388 5.9046 0.0738 H 0 0 0 0 0 0 -6.6437 6.7956 0.1042 H 0 0 0 0 0 0 -8.5825 5.2337 0.0946 H 0 0 0 0 0 0 -10.0129 2.7363 1.0621 H 0 0 0 0 0 0 -9.9693 3.3568 -0.6024 H 0 0 0 0 0 0 -10.1418 1.6239 -0.3164 H 0 0 0 0 0 0 -2.3964 4.8790 0.0466 H 0 0 0 0 0 0 -0.2737 3.6761 0.0164 H 0 0 0 0 0 0 -2.3752 -0.0869 -0.0253 H 0 0 0 0 0 0 -0.0883 0.0012 -0.0382 H 0 0 0 0 0 0 1.4946 2.1818 -0.9021 H 0 0 0 0 0 0 1.5055 2.1562 0.8696 H 0 0 0 0 0 0 2.0668 0.7506 -0.0402 H 0 0 0 0 0 0 1 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 2 0 0 0 3 18 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 12 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 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 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 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 > ZINC01575059 > 11.2265 > 0.000124731 > 1 > ZINC01575059-1239 $$$$ ZINC01576843 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9194 3.1150 -0.6245 C 0 0 0 0 0 0 -4.0808 2.1870 0.5864 C 0 0 0 0 0 0 -4.9522 0.9752 0.2786 C 0 0 0 0 0 0 -6.3318 1.0573 0.5576 C 0 0 0 0 0 0 -7.1770 -0.0353 0.3012 C 0 0 0 0 0 0 -6.6459 -1.2181 -0.2404 C 0 0 0 0 0 0 -5.2692 -1.3237 -0.5294 C 0 0 0 0 0 0 -4.4117 -0.2204 -0.2647 C 0 0 0 0 0 0 -3.0989 -0.2663 -0.5665 N 0 0 0 0 0 0 -2.0325 -0.8266 0.0307 C 0 0 0 0 0 0 -0.7162 -0.5259 -0.3516 C 0 0 0 0 0 0 -0.0142 0.2820 -1.3035 C 0 0 0 0 0 0 1.2862 0.1493 -1.1840 N 0 0 0 0 0 0 1.4760 -0.7388 -0.1699 N 0 0 0 0 0 0 0.2866 -1.1919 0.3831 C 0 0 0 0 0 0 0.1075 -2.0709 1.3987 N 0 0 0 0 0 0 -1.1860 -2.2479 1.6425 C 0 0 0 0 0 0 -2.2305 -1.6921 1.0373 N 0 0 0 0 0 0 2.8315 -1.0903 0.1963 C 0 0 0 0 0 0 -4.7692 -2.6283 -1.1424 C 0 0 0 0 0 0 -4.8290 -3.8049 -0.1585 C 0 0 0 0 0 0 -3.4510 2.5992 -1.4623 H 0 0 0 0 0 0 -4.8870 3.4875 -0.9623 H 0 0 0 0 0 0 -3.3002 3.9766 -0.3742 H 0 0 0 0 0 0 -4.5266 2.7423 1.4123 H 0 0 0 0 0 0 -3.1057 1.8638 0.9521 H 0 0 0 0 0 0 -6.7486 1.9629 0.9729 H 0 0 0 0 0 0 -8.2330 0.0336 0.5188 H 0 0 0 0 0 0 -7.3032 -2.0514 -0.4394 H 0 0 0 0 0 0 -2.8373 0.4967 -1.1655 H 0 0 0 0 0 0 -0.4161 0.9427 -2.0579 H 0 0 0 0 0 0 -1.4218 -2.9356 2.4412 H 0 0 0 0 0 0 2.8228 -1.8059 1.0193 H 0 0 0 0 0 0 3.3384 -1.5394 -0.6576 H 0 0 0 0 0 0 3.3714 -0.1970 0.5098 H 0 0 0 0 0 0 -5.3844 -2.8512 -2.0143 H 0 0 0 0 0 0 -3.7538 -2.5259 -1.5223 H 0 0 0 0 0 0 -4.4536 -4.7177 -0.6204 H 0 0 0 0 0 0 -4.2217 -3.6043 0.7242 H 0 0 0 0 0 0 -5.8484 -3.9954 0.1765 H 0 0 0 0 0 0 1 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 29 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 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 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 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 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC01576843 > -101.287 > 8.3291e-05 > 1 > ZINC01576843-1240 $$$$ ZINC01580673 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.0451 5.9998 1.2452 C 0 0 0 0 0 0 -3.9380 5.9216 -0.2919 C 0 0 0 0 0 0 -3.8677 7.3529 -0.8562 C 0 0 0 0 0 0 -5.0504 8.0821 -1.1352 C 0 0 0 0 0 0 -4.9910 9.3956 -1.6368 C 0 0 0 0 0 0 -3.7465 10.0083 -1.8582 C 0 0 0 0 0 0 -2.5634 9.3070 -1.5691 C 0 0 0 0 0 0 -2.6156 7.9898 -1.0670 C 0 0 0 0 0 0 -1.2999 7.2927 -0.7482 C 0 0 0 0 0 0 -1.3565 5.8126 -0.4012 C 0 0 0 0 0 0 -0.2529 5.1554 0.0260 C 0 0 0 0 0 0 -0.0940 3.7582 0.4871 C 0 0 0 0 0 0 -1.0366 3.1649 1.3581 C 0 0 0 0 0 0 -0.8683 1.8430 1.8117 C 0 0 0 0 0 0 0.2526 1.0986 1.4027 C 0 0 0 0 0 0 1.2000 1.6760 0.5377 C 0 0 0 0 0 0 1.0290 2.9967 0.0763 C 0 0 0 0 0 0 1.9394 3.5124 -0.7644 N 0 0 0 0 0 0 -2.6494 5.1419 -0.6564 C 0 0 0 0 0 0 -2.7229 4.0100 -1.1396 O 0 0 0 0 0 0 -5.1766 5.1498 -0.8225 C 0 0 0 0 0 0 -4.9461 6.5332 1.5490 H 0 0 0 0 0 0 -4.0855 5.0064 1.6938 H 0 0 0 0 0 0 -3.1972 6.5274 1.6840 H 0 0 0 0 0 0 -6.0256 7.6538 -0.9665 H 0 0 0 0 0 0 -5.9033 9.9343 -1.8486 H 0 0 0 0 0 0 -3.6994 11.0171 -2.2421 H 0 0 0 0 0 0 -1.6099 9.7890 -1.7313 H 0 0 0 0 0 0 -0.8262 7.8241 0.0780 H 0 0 0 0 0 0 -0.6414 7.4043 -1.6106 H 0 0 0 0 0 0 0.6452 5.7442 0.1402 H 0 0 0 0 0 0 -1.8959 3.7244 1.6934 H 0 0 0 0 0 0 -1.5982 1.4022 2.4751 H 0 0 0 0 0 0 0.3860 0.0847 1.7501 H 0 0 0 0 0 0 2.0555 1.0926 0.2310 H 0 0 0 0 0 0 2.5583 2.8667 -1.2315 H 0 0 0 0 0 0 1.6250 4.2702 -1.3520 H 0 0 0 0 0 0 -5.1992 5.1430 -1.9132 H 0 0 0 0 0 0 -5.1748 4.1099 -0.4922 H 0 0 0 0 0 0 -6.1161 5.5703 -0.4680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 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 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 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 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 21 40 1 0 0 0 M END > ZINC01580673 > 24.9764 > 0.00011206 > 1 > ZINC01580673-1241 $$$$ ZINC01580906 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5778 1.2101 3.9119 C 0 0 0 0 0 0 4.3097 1.2502 2.5420 C 0 0 1 0 0 0 4.3366 -0.1725 1.9387 C 0 0 0 0 0 0 2.9241 -0.6417 1.5097 C 0 0 0 0 0 0 2.2095 0.3728 0.5726 C 0 0 1 0 0 0 2.7984 0.4094 -0.3455 H 0 0 0 0 0 0 0.8087 -0.0529 0.1094 C 0 0 0 0 0 0 0.5046 -1.4180 -0.1075 C 0 0 0 0 0 0 -0.7696 -1.8149 -0.5535 C 0 0 0 0 0 0 -1.7614 -0.8503 -0.7995 C 0 0 0 0 0 0 -1.4701 0.5118 -0.6051 C 0 0 0 0 0 0 -0.1942 0.9177 -0.1601 C 0 0 0 0 0 0 0.0547 2.4076 0.0291 C 0 0 0 0 0 0 1.5315 2.7753 0.2110 C 0 0 0 0 0 0 2.2145 1.8023 1.1788 C 0 0 2 0 0 0 1.6237 1.8023 2.0943 H 0 0 0 0 0 0 3.6662 2.1952 1.5138 C 0 0 1 0 0 0 4.2316 2.1066 0.5828 H 0 0 0 0 0 0 3.9694 3.5976 2.0465 C 0 0 0 0 0 0 5.3486 3.4550 2.7237 C 0 0 0 0 0 0 5.6748 1.9432 2.7623 C 0 0 2 0 0 0 6.1379 1.6506 3.7064 H 0 0 0 0 0 0 6.5814 1.6507 1.7161 O 0 0 0 0 0 0 -2.9761 -1.2262 -1.2213 N 0 0 0 0 0 0 4.1087 0.5624 4.6099 H 0 0 0 0 0 0 3.5131 2.1913 4.3806 H 0 0 0 0 0 0 2.5613 0.8282 3.8463 H 0 0 0 0 0 0 4.7753 -0.8780 2.6444 H 0 0 0 0 0 0 4.9798 -0.1936 1.0580 H 0 0 0 0 0 0 2.3029 -0.8363 2.3833 H 0 0 0 0 0 0 3.0475 -1.6012 1.0107 H 0 0 0 0 0 0 1.2410 -2.1879 0.0543 H 0 0 0 0 0 0 -0.9718 -2.8644 -0.7081 H 0 0 0 0 0 0 -2.2257 1.2586 -0.7989 H 0 0 0 0 0 0 -0.3597 2.9575 -0.8168 H 0 0 0 0 0 0 -0.5066 2.7227 0.9095 H 0 0 0 0 0 0 2.0391 2.7378 -0.7538 H 0 0 0 0 0 0 1.6077 3.8044 0.5619 H 0 0 0 0 0 0 3.2157 3.9055 2.7718 H 0 0 0 0 0 0 3.9822 4.3400 1.2481 H 0 0 0 0 0 0 5.2974 3.8570 3.7363 H 0 0 0 0 0 0 6.1127 4.0279 2.1968 H 0 0 0 0 0 0 7.4028 2.0821 1.8944 H 0 0 0 0 0 0 -3.7283 -0.5592 -1.3078 H 0 0 0 0 0 0 -3.2327 -2.2009 -1.2714 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 17 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 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 15 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC01580906 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > 30.4916 > 9.71388e-05 > 1 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > 2_R_21_17_3_1 > 5_R_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 21_S_23_2_20_22 > ZINC01580906-1242 $$$$ ZINC01585780 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.5163 -0.9711 -3.7202 C 0 0 0 0 0 0 9.1444 -1.2483 -2.4782 O 0 0 0 0 0 0 8.4757 -0.9091 -1.3173 C 0 0 0 0 0 0 7.1979 -0.3001 -1.2893 C 0 0 0 0 0 0 6.5775 0.0051 -0.0611 C 0 0 0 0 0 0 7.2214 -0.3128 1.1518 C 0 0 0 0 0 0 8.4994 -0.9219 1.1489 C 0 0 0 0 0 0 9.1146 -1.2005 -0.0917 C 0 0 0 0 0 0 10.3276 -1.7688 -0.1063 N 0 0 0 0 0 0 9.1903 -1.2730 2.2931 O 0 0 0 0 0 0 8.5862 -1.0089 3.5498 C 0 0 0 0 0 0 5.2090 0.6563 -0.0445 C 0 0 0 0 0 0 3.9318 -0.6309 -0.0385 S 0 0 0 0 0 0 2.3436 0.1477 -0.0197 C 0 0 0 0 0 0 1.1945 -0.6672 -0.0135 C 0 0 0 0 0 0 -0.0885 -0.0859 0.0014 C 0 0 0 0 0 0 -0.2257 1.3156 0.0102 C 0 0 0 0 0 0 0.9207 2.1339 0.0040 C 0 0 0 0 0 0 2.2046 1.5530 -0.0109 C 0 0 0 0 0 0 9.1666 -1.2965 -4.5320 H 0 0 0 0 0 0 7.5725 -1.5092 -3.8184 H 0 0 0 0 0 0 8.3399 0.0977 -3.8478 H 0 0 0 0 0 0 6.6705 -0.0639 -2.2000 H 0 0 0 0 0 0 6.7116 -0.0861 2.0749 H 0 0 0 0 0 0 10.6014 -2.2112 -0.9710 H 0 0 0 0 0 0 10.6179 -2.2201 0.7484 H 0 0 0 0 0 0 7.6444 -1.5481 3.6605 H 0 0 0 0 0 0 9.2520 -1.3425 4.3456 H 0 0 0 0 0 0 8.4123 0.0585 3.6919 H 0 0 0 0 0 0 5.0876 1.2941 -0.9207 H 0 0 0 0 0 0 5.1048 1.2853 0.8402 H 0 0 0 0 0 0 1.2986 -1.7426 -0.0202 H 0 0 0 0 0 0 -0.9659 -0.7163 0.0062 H 0 0 0 0 0 0 -1.2098 1.7624 0.0216 H 0 0 0 0 0 0 0.8151 3.2091 0.0107 H 0 0 0 0 0 0 3.0653 2.2021 -0.0154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01585780 > 4.28094 > 0.000147614 > 1 > ZINC01585780-1243 $$$$ ZINC01586846 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1128 -4.3491 -0.1050 C 0 0 0 0 0 0 -0.0427 -2.8365 -0.0674 C 0 0 0 0 0 0 0.1015 -2.1657 1.1644 C 0 0 0 0 0 0 0.1699 -0.7599 1.2008 C 0 0 0 0 0 0 0.1001 -0.0173 0.0015 C 0 0 0 0 0 0 -0.0568 -0.6890 -1.2308 C 0 0 0 0 0 0 -0.1248 -2.0949 -1.2639 C 0 0 0 0 0 0 0.1332 1.4114 0.0402 N 0 0 0 0 0 0 -1.1352 2.0563 0.1772 C 0 0 0 0 0 0 -1.1994 3.4092 0.2227 C 0 0 0 0 0 0 0.0296 4.1655 0.1302 C 0 0 0 0 0 0 1.2132 3.5603 0.0022 C 0 0 0 0 0 0 1.3362 2.0916 -0.0521 C 0 0 0 0 0 0 2.8686 1.4204 -0.2145 S 0 0 0 0 0 0 2.3544 4.5554 -0.0751 C 0 0 0 0 0 0 1.6680 5.9346 0.0291 C 0 0 0 0 0 0 0.1535 5.6692 0.1625 C 0 0 0 0 0 0 -2.4373 4.1139 0.3586 C 0 0 0 0 0 0 -3.4517 4.6608 0.4691 N 0 0 0 0 0 0 -2.2831 1.2703 0.2612 N 0 0 0 0 0 0 -1.1476 -4.6808 -0.0183 H 0 0 0 0 0 0 0.2951 -4.7345 -1.0399 H 0 0 0 0 0 0 0.4586 -4.7857 0.7145 H 0 0 0 0 0 0 0.1624 -2.7260 2.0864 H 0 0 0 0 0 0 0.2772 -0.2534 2.1492 H 0 0 0 0 0 0 -0.1236 -0.1278 -2.1518 H 0 0 0 0 0 0 -0.2382 -2.6006 -2.2121 H 0 0 0 0 0 0 3.0575 4.3988 0.7444 H 0 0 0 0 0 0 2.8933 4.4502 -1.0180 H 0 0 0 0 0 0 2.0415 6.4879 0.8921 H 0 0 0 0 0 0 1.8787 6.5389 -0.8545 H 0 0 0 0 0 0 -0.2414 6.0645 1.0998 H 0 0 0 0 0 0 -0.4055 6.1159 -0.6613 H 0 0 0 0 0 0 -2.2169 0.2577 0.2255 H 0 0 0 0 0 0 -3.2224 1.6374 0.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01586846 > 107.271 > 7.65046e-05 > 1 > ZINC01586846-1244 $$$$ ZINC01595661 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1059 2.2224 -0.0376 C 0 0 0 0 0 0 0.0203 1.4377 -0.1071 C 0 0 0 0 0 0 0.0445 -0.0706 0.0330 C 0 0 0 0 0 0 -0.7968 -0.5483 1.1312 N 0 0 0 0 0 0 -0.0923 -0.7251 2.4015 C 0 0 0 0 0 0 -0.1753 0.5021 3.2860 C 0 0 0 0 0 0 -0.7129 0.5105 4.5145 C 0 0 0 0 0 0 -2.1678 -0.7794 0.9887 C 0 0 0 0 0 0 -2.8094 -1.2941 2.0320 N 0 0 0 0 0 0 -4.1254 -1.5087 1.9130 C 0 0 0 0 0 0 -4.8551 -2.0457 2.9927 C 0 0 0 0 0 0 -6.2410 -2.2771 2.8867 C 0 0 0 0 0 0 -6.9150 -1.9703 1.6901 C 0 0 0 0 0 0 -6.2039 -1.4349 0.6011 C 0 0 0 0 0 0 -4.8134 -1.2085 0.7139 C 0 0 0 0 0 0 -4.0286 -0.6788 -0.3222 C 0 0 0 0 0 0 -2.7195 -0.4678 -0.1831 N 0 0 0 0 0 0 -4.5321 -0.3495 -1.5189 N 0 0 0 0 0 0 -8.6097 -2.2489 1.5574 Cl 0 0 0 0 0 0 2.0885 1.8069 0.1307 H 0 0 0 0 0 0 1.0240 3.2937 -0.1476 H 0 0 0 0 0 0 -0.9509 1.8815 -0.2772 H 0 0 0 0 0 0 -0.2909 -0.5112 -0.9069 H 0 0 0 0 0 0 1.0725 -0.4091 0.1621 H 0 0 0 0 0 0 -0.4886 -1.5910 2.9337 H 0 0 0 0 0 0 0.9598 -0.9493 2.2265 H 0 0 0 0 0 0 0.2332 1.4150 2.8770 H 0 0 0 0 0 0 -1.1325 -0.3874 4.9440 H 0 0 0 0 0 0 -0.7445 1.4150 5.1034 H 0 0 0 0 0 0 -4.3304 -2.2755 3.9067 H 0 0 0 0 0 0 -6.7900 -2.6880 3.7212 H 0 0 0 0 0 0 -6.7333 -1.1986 -0.3083 H 0 0 0 0 0 0 -5.4532 -0.6352 -1.8047 H 0 0 0 0 0 0 -3.8863 -0.0816 -2.2456 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01595661 > -126.242 > 7.98979e-05 > 1 > ZINC01595661-1245 $$$$ ZINC01598745 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.8949 2.8320 0.4852 C 0 0 0 0 0 0 3.6499 2.1242 -0.7157 C 0 0 0 0 0 0 2.3846 1.5470 -0.9637 C 0 0 0 0 0 0 1.3815 1.6959 0.0119 C 0 0 0 0 0 0 1.6231 2.3957 1.1998 C 0 0 0 0 0 0 2.8789 2.9741 1.4564 C 0 0 0 0 0 0 0.4012 2.3822 1.9925 C 0 0 0 0 0 0 0.1107 2.9422 3.2479 C 0 0 0 0 0 0 -1.1906 2.7788 3.7721 C 0 0 0 0 0 0 -2.1856 2.0703 3.0480 C 0 0 0 0 0 0 -1.8745 1.5152 1.7864 C 0 0 0 0 0 0 -0.5738 1.6769 1.2809 C 0 0 0 0 0 0 -0.0375 1.1542 -0.0385 C 0 0 1 0 0 0 -0.0177 0.0636 -0.0232 H 0 0 0 0 0 0 -0.7684 1.6176 -1.1521 O 0 0 0 0 0 0 -3.4336 1.9087 3.5275 N 0 0 0 0 0 0 -3.9625 2.3323 4.8133 C 0 0 0 0 0 0 -3.4927 1.4574 5.9767 C 0 0 0 0 0 0 -4.5295 1.6873 7.0828 C 0 0 0 0 0 0 -5.7903 2.2272 6.3874 C 0 0 0 0 0 0 -5.4835 2.2214 4.8869 C 0 0 0 0 0 0 4.8669 3.2697 0.6610 H 0 0 0 0 0 0 4.4380 2.0254 -1.4484 H 0 0 0 0 0 0 2.1958 1.0038 -1.8775 H 0 0 0 0 0 0 3.0601 3.5163 2.3727 H 0 0 0 0 0 0 0.8618 3.4889 3.7973 H 0 0 0 0 0 0 -1.4143 3.2123 4.7343 H 0 0 0 0 0 0 -2.6085 0.9775 1.2052 H 0 0 0 0 0 0 -0.2809 1.3998 -1.9296 H 0 0 0 0 0 0 -4.0915 1.4489 2.9153 H 0 0 0 0 0 0 -3.6825 3.3707 5.0005 H 0 0 0 0 0 0 -3.5064 0.4066 5.6826 H 0 0 0 0 0 0 -2.4785 1.6918 6.3010 H 0 0 0 0 0 0 -4.1606 2.4187 7.8031 H 0 0 0 0 0 0 -4.7301 0.7653 7.6297 H 0 0 0 0 0 0 -5.9860 3.2467 6.7225 H 0 0 0 0 0 0 -6.6751 1.6331 6.6191 H 0 0 0 0 0 0 -5.9901 3.0267 4.3534 H 0 0 0 0 0 0 -5.8169 1.2754 4.4572 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 16 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 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01598745 > 13_S_15_12_4_14 > 27.2248 > 0.000108878 > 1 > 13_S_15_12_4_14 > 13_S_15_12_4_14 > ZINC01598745-1246 $$$$ ZINC01612041 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1845 1.5765 0.1376 C 0 0 0 0 0 0 0.0596 0.9195 0.1815 C 0 0 0 0 0 0 1.2499 1.6700 0.1816 C 0 0 0 0 0 0 1.1891 3.0772 0.1315 C 0 0 0 0 0 0 -0.0531 3.7493 0.0727 C 0 0 0 0 0 0 -1.2416 2.9832 0.0882 C 0 0 0 0 0 0 -0.0193 5.2312 0.0200 C 0 0 0 0 0 0 1.1719 5.8730 0.0667 C 0 0 0 0 0 0 2.4535 5.1752 0.1346 C 0 0 0 0 0 0 3.5407 5.7406 0.1715 O 0 0 0 0 0 0 2.3838 3.8342 0.1500 N 0 0 0 0 0 0 3.2619 3.3431 0.1957 H 0 0 0 0 0 0 -1.3264 6.0223 -0.0678 C 0 0 0 0 0 0 -1.8885 6.2349 -1.4979 C 0 0 0 0 0 0 -0.8628 6.9117 -2.4401 C 0 0 0 0 0 0 -1.4488 7.2473 -3.8236 C 0 0 0 0 0 0 -2.7155 8.1060 -3.7033 C 0 0 0 0 0 0 -3.7590 7.4071 -2.8206 C 0 0 0 0 0 0 -3.1856 7.0732 -1.4314 C 0 0 0 0 0 0 -2.2334 4.9784 -2.0424 O 0 0 0 0 0 0 -2.0998 1.0017 0.1425 H 0 0 0 0 0 0 0.0997 -0.1597 0.2205 H 0 0 0 0 0 0 2.2009 1.1590 0.2242 H 0 0 0 0 0 0 -2.2121 3.4558 0.0577 H 0 0 0 0 0 0 1.1983 6.9519 0.0366 H 0 0 0 0 0 0 -2.0723 5.5964 0.6036 H 0 0 0 0 0 0 -1.1286 7.0127 0.3452 H 0 0 0 0 0 0 -0.5069 7.8343 -1.9793 H 0 0 0 0 0 0 0.0180 6.2824 -2.5712 H 0 0 0 0 0 0 -1.6847 6.3241 -4.3548 H 0 0 0 0 0 0 -0.7034 7.7663 -4.4267 H 0 0 0 0 0 0 -3.1326 8.2949 -4.6933 H 0 0 0 0 0 0 -2.4653 9.0803 -3.2814 H 0 0 0 0 0 0 -4.0934 6.4891 -3.3062 H 0 0 0 0 0 0 -4.6423 8.0374 -2.7160 H 0 0 0 0 0 0 -3.9407 6.5499 -0.8431 H 0 0 0 0 0 0 -2.9871 8.0072 -0.9042 H 0 0 0 0 0 0 -1.4490 4.4538 -2.1062 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 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01612041 > 5.24536 > 6.92708e-05 > 1 > ZINC01612041-1247 $$$$ ZINC01612041 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.0283 1.5432 -0.0002 C 0 0 0 0 0 0 0.2534 0.9688 0.0339 C 0 0 0 0 0 0 1.3861 1.8003 0.0910 C 0 0 0 0 0 0 1.2676 3.2037 0.1112 C 0 0 0 0 0 0 -0.0333 3.7831 0.0648 C 0 0 0 0 0 0 -1.1726 2.9427 0.0180 C 0 0 0 0 0 0 -0.1401 5.1989 0.0715 C 0 0 0 0 0 0 1.0495 5.9537 0.1505 C 0 0 0 0 0 0 2.2821 5.2855 0.1965 C 0 0 0 0 0 0 3.4319 6.0058 0.2649 O 0 0 0 0 0 0 2.3866 3.9511 0.1706 N 0 0 0 0 0 0 3.2891 6.9333 0.3345 H 0 0 0 0 0 0 -1.4819 5.9317 -0.0020 C 0 0 0 0 0 0 -2.0300 6.2011 -1.4334 C 0 0 0 0 0 0 -0.9290 6.5590 -2.4642 C 0 0 0 0 0 0 -1.4956 6.9264 -3.8480 C 0 0 0 0 0 0 -2.5301 8.0563 -3.7502 C 0 0 0 0 0 0 -3.6571 7.6734 -2.7810 C 0 0 0 0 0 0 -3.1032 7.3144 -1.3901 C 0 0 0 0 0 0 -2.6725 5.0219 -1.8776 O 0 0 0 0 0 0 -1.9039 0.9082 -0.0359 H 0 0 0 0 0 0 0.3691 -0.1057 0.0217 H 0 0 0 0 0 0 2.3745 1.3684 0.1233 H 0 0 0 0 0 0 -2.1739 3.3444 0.0040 H 0 0 0 0 0 0 1.0065 7.0325 0.1643 H 0 0 0 0 0 0 -2.2304 5.4392 0.6191 H 0 0 0 0 0 0 -1.3295 6.8928 0.4902 H 0 0 0 0 0 0 -0.3511 7.4048 -2.0899 H 0 0 0 0 0 0 -0.2200 5.7380 -2.5796 H 0 0 0 0 0 0 -1.9588 6.0479 -4.2997 H 0 0 0 0 0 0 -0.6848 7.2212 -4.5147 H 0 0 0 0 0 0 -2.9444 8.2675 -4.7369 H 0 0 0 0 0 0 -2.0471 8.9748 -3.4143 H 0 0 0 0 0 0 -4.2123 6.8241 -3.1824 H 0 0 0 0 0 0 -4.3712 8.4928 -2.6965 H 0 0 0 0 0 0 -3.9252 7.0167 -0.7375 H 0 0 0 0 0 0 -2.6763 8.2147 -0.9463 H 0 0 0 0 0 0 -2.0115 4.3576 -2.0149 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 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01612041 > -18.9688 > 0.000142525 > 1 > ZINC01612041-1248 $$$$ ZINC01613570 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2333 -1.4810 2.1769 C 0 0 0 0 0 0 3.4961 -0.9668 1.0145 C 0 0 0 0 0 0 2.8798 -0.5275 0.0565 C 0 0 0 0 0 0 2.1348 0.0249 -1.0960 C 0 0 1 0 0 0 2.6676 -0.3562 -1.9691 H 0 0 0 0 0 0 0.6781 -0.4594 -1.1752 C 0 0 1 0 0 0 0.6668 -1.5498 -1.1765 H 0 0 0 0 0 0 -0.1819 0.0349 0.0142 C 0 0 0 0 0 0 -0.1441 1.5667 0.1740 C 0 0 0 0 0 0 1.2868 2.1320 0.0530 C 0 0 0 0 0 0 2.0606 1.5701 -1.1778 C 0 0 2 0 0 0 1.3307 1.9150 -2.4005 N 0 0 0 0 0 0 0.3655 1.1443 -3.0419 C 0 0 0 0 0 0 -0.1992 1.4788 -4.0759 O 0 0 0 0 0 0 0.1057 -0.0479 -2.4187 O 0 0 0 0 0 0 3.4759 2.1934 -1.2747 C 0 0 0 0 0 0 3.4462 3.9739 -1.6567 S 0 0 0 0 0 0 5.1108 4.5704 -1.6995 C 0 0 0 0 0 0 6.2146 3.7034 -1.5449 C 0 0 0 0 0 0 7.5257 4.2183 -1.5851 C 0 0 0 0 0 0 7.7384 5.5970 -1.7796 C 0 0 0 0 0 0 6.6384 6.4624 -1.9350 C 0 0 0 0 0 0 5.3275 5.9484 -1.8951 C 0 0 0 0 0 0 5.2532 -1.0964 2.1687 H 0 0 0 0 0 0 3.7403 -1.1656 3.0966 H 0 0 0 0 0 0 4.2625 -2.5703 2.1438 H 0 0 0 0 0 0 0.1721 -0.4294 0.9351 H 0 0 0 0 0 0 -1.2126 -0.2996 -0.1094 H 0 0 0 0 0 0 -0.7786 2.0219 -0.5875 H 0 0 0 0 0 0 -0.5826 1.8551 1.1295 H 0 0 0 0 0 0 1.2260 3.2198 0.0013 H 0 0 0 0 0 0 1.8367 1.9181 0.9701 H 0 0 0 0 0 0 1.5339 2.8017 -2.8408 H 0 0 0 0 0 0 4.0208 2.0520 -0.3406 H 0 0 0 0 0 0 4.0471 1.6919 -2.0571 H 0 0 0 0 0 0 6.0800 2.6441 -1.3975 H 0 0 0 0 0 0 8.3700 3.5544 -1.4679 H 0 0 0 0 0 0 8.7445 5.9906 -1.8111 H 0 0 0 0 0 0 6.7984 7.5202 -2.0857 H 0 0 0 0 0 0 4.4848 6.6137 -2.0152 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 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 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 16 17 1 0 0 0 16 34 1 0 0 0 16 35 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 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 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01613570 > 4_R_6_11_3_5 > 6_R_15_4_8_7 > 11_S_12_16_4_10 > -8.39732 > 8.5296e-05 > 1 > 4_R_6_11_3_5 > 6_R_15_4_8_7 > 11_S_12_16_4_10 > 4_R_6_11_3_5 > 6_R_15_4_8_7 > 11_S_12_16_4_10 > ZINC01613570-1249 $$$$ ZINC01616861 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.3681 1.1360 -0.0998 C 0 0 0 0 0 0 -0.8877 1.5380 1.1587 O 0 0 0 0 0 0 -0.2163 1.1442 2.2959 C 0 0 0 0 0 0 0.9709 0.3780 2.2955 C 0 0 0 0 0 0 1.5881 0.0189 3.5078 C 0 0 0 0 0 0 1.0401 0.4089 4.7545 C 0 0 0 0 0 0 -0.1459 1.1952 4.7557 C 0 0 0 0 0 0 -0.7576 1.5447 3.5301 C 0 0 0 0 0 0 -0.7258 1.6344 5.9700 C 0 0 0 0 0 0 -0.0862 1.3051 7.1860 C 0 0 0 0 0 0 1.0897 0.5334 7.2012 C 0 0 0 0 0 0 1.6433 0.0442 5.9907 C 0 0 0 0 0 0 2.8390 -0.9145 6.0770 C 0 0 0 0 0 0 4.1916 -0.2459 6.4069 C 0 0 0 0 0 0 4.2037 0.7116 7.6194 C 0 0 0 0 0 0 3.1881 0.3592 8.6747 C 0 0 0 0 0 0 1.7788 0.3035 8.4724 C 0 0 0 0 0 0 1.1178 0.0165 9.5859 N 0 0 0 0 0 0 2.0869 -0.1348 10.5100 N 0 0 0 0 0 0 1.8724 -0.3652 11.4714 H 0 0 0 0 0 0 3.3491 0.0651 9.9992 C 0 0 0 0 0 0 -1.8829 2.3872 5.9069 O 0 0 0 0 0 0 -2.5130 2.7648 7.1222 C 0 0 0 0 0 0 -0.3395 0.0493 -0.1905 H 0 0 0 0 0 0 0.6313 1.5403 -0.2656 H 0 0 0 0 0 0 -1.0126 1.5157 -0.8925 H 0 0 0 0 0 0 1.4332 0.0542 1.3762 H 0 0 0 0 0 0 2.5015 -0.5471 3.4390 H 0 0 0 0 0 0 -1.6611 2.1360 3.5245 H 0 0 0 0 0 0 -0.4672 1.6468 8.1359 H 0 0 0 0 0 0 2.9371 -1.5356 5.1906 H 0 0 0 0 0 0 2.6122 -1.6469 6.8535 H 0 0 0 0 0 0 4.5647 0.2885 5.5324 H 0 0 0 0 0 0 4.9091 -1.0463 6.5908 H 0 0 0 0 0 0 3.9953 1.7180 7.2534 H 0 0 0 0 0 0 5.2109 0.7623 8.0338 H 0 0 0 0 0 0 4.2375 -0.0069 10.6101 H 0 0 0 0 0 0 -3.4335 3.3031 6.8970 H 0 0 0 0 0 0 -2.7796 1.8936 7.7222 H 0 0 0 0 0 0 -1.8786 3.4298 7.7096 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 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 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 19 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01616861 > 23.7048 > 9.67441e-05 > 1 > ZINC01616861-1250 $$$$ ZINC01620100 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6181 10.8054 5.5772 C 0 0 0 0 0 0 -0.5327 10.1474 6.0868 O 0 0 0 0 0 0 -1.0364 9.0769 5.3820 C 0 0 0 0 0 0 -2.1771 8.4455 5.9154 C 0 0 0 0 0 0 -2.7649 7.3421 5.2669 C 0 0 0 0 0 0 -2.2072 6.8550 4.0609 C 0 0 0 0 0 0 -1.0622 7.4810 3.5161 C 0 0 0 0 0 0 -0.4820 8.5837 4.1746 C 0 0 0 0 0 0 -2.8329 5.6930 3.3657 C 0 0 0 0 0 0 -2.4430 5.2565 2.0274 C 0 0 0 0 0 0 -3.0186 4.1649 1.4630 C 0 0 0 0 0 0 -4.0558 3.4174 2.1870 C 0 0 0 0 0 0 -4.6330 2.4137 1.7812 O 0 0 0 0 0 0 -4.3482 3.9387 3.3964 N 0 0 0 0 0 0 -5.0550 3.4752 3.9455 H 0 0 0 0 0 0 -3.7613 5.0366 3.9886 N 0 0 0 0 0 0 -2.6198 3.7069 0.0675 C 0 0 0 0 0 0 -1.2438 3.1247 0.0366 C 0 0 0 0 0 0 -0.8566 1.8817 0.4673 C 0 0 0 0 0 0 0.5387 1.6418 0.3014 C 0 0 0 0 0 0 1.1967 2.7076 -0.2540 C 0 0 0 0 0 0 0.1126 4.0302 -0.5846 S 0 0 0 0 0 0 1.4724 10.1293 5.5222 H 0 0 0 0 0 0 0.4296 11.2324 4.5913 H 0 0 0 0 0 0 0.8888 11.6240 6.2439 H 0 0 0 0 0 0 -2.6061 8.8154 6.8354 H 0 0 0 0 0 0 -3.6414 6.8888 5.7069 H 0 0 0 0 0 0 -0.5978 7.1332 2.6073 H 0 0 0 0 0 0 0.3933 9.0335 3.7317 H 0 0 0 0 0 0 -1.6966 5.7922 1.4660 H 0 0 0 0 0 0 -2.6747 4.5632 -0.6052 H 0 0 0 0 0 0 -3.3344 2.9820 -0.3253 H 0 0 0 0 0 0 -1.5241 1.1454 0.8926 H 0 0 0 0 0 0 1.0007 0.7089 0.5912 H 0 0 0 0 0 0 2.2467 2.7986 -0.4913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC01620100 > 31.1122 > 0.000112596 > 1 > ZINC01620100-1251 $$$$ ZINC01620100 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.7340 10.3234 5.8412 C 0 0 0 0 0 0 -0.3237 9.5229 6.3478 O 0 0 0 0 0 0 -0.9343 8.6344 5.4905 C 0 0 0 0 0 0 -1.9896 7.8643 6.0128 C 0 0 0 0 0 0 -2.6696 6.9312 5.2066 C 0 0 0 0 0 0 -2.3144 6.7389 3.8515 C 0 0 0 0 0 0 -1.2530 7.5162 3.3327 C 0 0 0 0 0 0 -0.5700 8.4519 4.1350 C 0 0 0 0 0 0 -3.0210 5.7479 3.0082 C 0 0 0 0 0 0 -2.3891 5.0661 1.9457 C 0 0 0 0 0 0 -3.1455 4.1378 1.1976 C 0 0 0 0 0 0 -4.4970 3.9735 1.5689 C 0 0 0 0 0 0 -5.3064 3.1198 0.8948 O 0 0 0 0 0 0 -5.0517 4.6497 2.5954 N 0 0 0 0 0 0 -6.1623 3.1623 1.2926 H 0 0 0 0 0 0 -4.3258 5.5204 3.3044 N 0 0 0 0 0 0 -2.5482 3.3625 0.0286 C 0 0 0 0 0 0 -1.0595 3.2104 0.0902 C 0 0 0 0 0 0 -0.3357 2.3803 0.9083 C 0 0 0 0 0 0 1.0723 2.4924 0.7152 C 0 0 0 0 0 0 1.4030 3.4065 -0.2501 C 0 0 0 0 0 0 -0.0119 4.1487 -0.9435 S 0 0 0 0 0 0 1.5693 9.7105 5.4998 H 0 0 0 0 0 0 0.3949 10.9615 5.0241 H 0 0 0 0 0 0 1.1048 10.9729 6.6340 H 0 0 0 0 0 0 -2.2814 7.9919 7.0450 H 0 0 0 0 0 0 -3.4752 6.3538 5.6374 H 0 0 0 0 0 0 -0.9581 7.4081 2.2997 H 0 0 0 0 0 0 0.2295 9.0192 3.6843 H 0 0 0 0 0 0 -1.3492 5.2433 1.7208 H 0 0 0 0 0 0 -2.8371 3.8651 -0.8948 H 0 0 0 0 0 0 -3.0018 2.3716 -0.0131 H 0 0 0 0 0 0 -0.7659 1.7057 1.6349 H 0 0 0 0 0 0 1.7805 1.9059 1.2833 H 0 0 0 0 0 0 2.3862 3.6880 -0.5999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 30 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC01620100 > 6.83037 > 0.000153066 > 1 > ZINC01620100-1252 $$$$ ZINC01620388 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.9597 2.5597 1.5416 C 0 0 0 0 0 0 2.5385 3.1042 1.3369 C 0 0 0 0 0 0 2.4096 3.8945 0.1108 N 0 0 0 0 0 0 2.3049 3.3268 -1.1296 C 0 0 0 0 0 0 2.2520 1.9197 -1.3032 C 0 0 0 0 0 0 2.1376 1.3446 -2.5842 C 0 0 0 0 0 0 2.0723 2.1641 -3.7243 C 0 0 0 0 0 0 2.1226 3.5609 -3.5776 C 0 0 0 0 0 0 2.2378 4.1327 -2.2960 C 0 0 0 0 0 0 2.4024 5.2748 0.2997 C 0 0 0 0 0 0 3.5875 5.9232 0.3177 C 0 0 0 0 0 0 3.7049 7.3600 0.5178 C 0 0 0 0 0 0 4.7676 7.9699 0.5981 O 0 0 0 0 0 0 2.5409 8.0112 0.6321 N 0 0 0 0 0 0 1.1963 7.4613 0.4868 C 0 0 2 0 0 0 0.6262 7.7793 1.3612 H 0 0 0 0 0 0 1.2233 5.9955 0.4694 N 0 0 0 0 0 0 -0.1103 5.3986 0.3854 C 0 0 0 0 0 0 -0.8419 5.8749 -0.8812 C 0 0 0 0 0 0 -0.8913 7.4100 -0.9481 C 0 0 0 0 0 0 0.5207 7.9971 -0.7897 C 0 0 0 0 0 0 4.0201 1.9744 2.4588 H 0 0 0 0 0 0 4.2747 1.9205 0.7175 H 0 0 0 0 0 0 4.6802 3.3736 1.6230 H 0 0 0 0 0 0 2.2760 3.7287 2.1929 H 0 0 0 0 0 0 1.8075 2.2961 1.3436 H 0 0 0 0 0 0 2.2997 1.2480 -0.4617 H 0 0 0 0 0 0 2.1012 0.2703 -2.6898 H 0 0 0 0 0 0 1.9858 1.7235 -4.7073 H 0 0 0 0 0 0 2.0748 4.1991 -4.4476 H 0 0 0 0 0 0 2.2723 5.2095 -2.2241 H 0 0 0 0 0 0 4.5012 5.3637 0.1818 H 0 0 0 0 0 0 2.6212 9.0001 0.8011 H 0 0 0 0 0 0 -0.0582 4.3101 0.3943 H 0 0 0 0 0 0 -0.6764 5.6803 1.2737 H 0 0 0 0 0 0 -0.3282 5.4844 -1.7607 H 0 0 0 0 0 0 -1.8510 5.4627 -0.9069 H 0 0 0 0 0 0 -1.3316 7.7330 -1.8917 H 0 0 0 0 0 0 -1.5360 7.7893 -0.1545 H 0 0 0 0 0 0 0.4690 9.0860 -0.7653 H 0 0 0 0 0 0 1.1238 7.7330 -1.6600 H 0 0 0 0 0 0 1 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 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 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 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 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01620388 > 15_R_17_14_21_16 > -1.0417 > 8.10606e-05 > 1 > 15_R_17_14_21_16 > 15_R_17_14_21_16 > ZINC01620388-1253 $$$$ ZINC01621240 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.2041 3.3036 -2.9920 C 0 0 0 0 0 0 2.2310 2.5101 -1.6761 C 0 0 0 0 0 0 3.2485 3.0987 -0.6896 C 0 0 0 0 0 0 0.9031 2.5039 -1.0559 N 0 0 0 0 0 0 -0.0755 1.5848 -1.2599 C 0 0 0 0 0 0 0.0337 0.2641 -2.2805 S 0 0 0 0 0 0 -1.1513 1.9572 -0.5210 N 0 0 0 0 0 0 -2.4416 1.3636 -0.3953 C 0 0 0 0 0 0 -2.6492 -0.0286 -0.2536 C 0 0 0 0 0 0 -3.9448 -0.5596 -0.1056 C 0 0 0 0 0 0 -5.0483 0.3252 -0.0811 C 0 0 0 0 0 0 -4.8429 1.7157 -0.1831 C 0 0 0 0 0 0 -3.5373 2.2532 -0.3305 C 0 0 0 0 0 0 -3.3199 3.5901 -0.3941 N 0 0 0 0 0 0 -4.3751 4.4237 -0.3462 C 0 0 0 0 0 0 -5.6999 3.9777 -0.2163 C 0 0 0 0 0 0 -5.9404 2.5963 -0.1311 C 0 0 0 0 0 0 -4.0469 -1.9269 0.0154 O 0 0 0 0 0 0 -5.3419 -2.5041 0.0909 C 0 0 0 0 0 0 1.5052 2.8617 -3.7035 H 0 0 0 0 0 0 1.9055 4.3400 -2.8327 H 0 0 0 0 0 0 3.1861 3.3084 -3.4658 H 0 0 0 0 0 0 2.5487 1.4885 -1.8908 H 0 0 0 0 0 0 3.2805 2.5198 0.2343 H 0 0 0 0 0 0 4.2531 3.0854 -1.1141 H 0 0 0 0 0 0 3.0128 4.1318 -0.4324 H 0 0 0 0 0 0 0.7175 3.2487 -0.4046 H 0 0 0 0 0 0 -1.1589 2.9126 -0.1924 H 0 0 0 0 0 0 -1.8134 -0.7124 -0.2566 H 0 0 0 0 0 0 -6.0556 -0.0431 0.0310 H 0 0 0 0 0 0 -4.1559 5.4799 -0.4108 H 0 0 0 0 0 0 -6.5143 4.6879 -0.1814 H 0 0 0 0 0 0 -6.9488 2.2238 -0.0246 H 0 0 0 0 0 0 -5.2488 -3.5887 0.1451 H 0 0 0 0 0 0 -5.8735 -2.1742 0.9844 H 0 0 0 0 0 0 -5.9360 -2.2683 -0.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01621240 > -27.1725 > 6.48647e-05 > 1 > ZINC01621240-1254 $$$$ ZINC01626331 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.3219 2.7568 -0.0420 C 0 0 0 0 0 0 6.0617 1.2540 -0.0483 C 0 0 0 0 0 0 7.0764 0.3730 -0.0626 C 0 0 0 0 0 0 6.8417 -1.1389 -0.0692 C 0 0 0 0 0 0 5.4210 -1.5118 -0.0584 N 0 0 0 0 0 0 4.5072 -0.5908 -0.0448 C 0 0 0 0 0 0 4.7462 0.7818 -0.0391 N 0 0 0 0 0 0 3.6942 1.5961 -0.0249 N 0 0 0 0 0 0 2.5707 0.9695 -0.0183 C 0 0 0 0 0 0 2.7258 -0.8061 -0.0299 S 0 0 0 0 0 0 1.2919 1.7171 -0.0024 C 0 0 0 0 0 0 0.0737 1.0026 0.0041 C 0 0 0 0 0 0 -1.1455 1.7081 0.0192 C 0 0 0 0 0 0 -1.1489 3.1175 0.0277 C 0 0 0 0 0 0 0.0686 3.8273 0.0211 C 0 0 0 0 0 0 1.2931 3.1313 0.0060 C 0 0 0 0 0 0 -2.3101 3.7827 0.0420 N 0 0 0 0 0 0 7.4679 -1.7423 -1.3359 C 0 0 0 0 0 0 7.4908 -1.7568 1.1790 C 0 0 0 0 0 0 5.4234 3.3719 -0.0294 H 0 0 0 0 0 0 6.9112 3.0230 0.8354 H 0 0 0 0 0 0 6.8937 3.0335 -0.9277 H 0 0 0 0 0 0 8.1004 0.7172 -0.0699 H 0 0 0 0 0 0 0.0510 -0.0767 -0.0021 H 0 0 0 0 0 0 -2.0742 1.1564 0.0242 H 0 0 0 0 0 0 0.0763 4.9074 0.0275 H 0 0 0 0 0 0 2.2164 3.6921 0.0011 H 0 0 0 0 0 0 -2.3449 4.7919 0.0483 H 0 0 0 0 0 0 -3.1989 3.3033 0.0470 H 0 0 0 0 0 0 8.5391 -1.5451 -1.3864 H 0 0 0 0 0 0 7.3316 -2.8240 -1.3692 H 0 0 0 0 0 0 7.0135 -1.3284 -2.2370 H 0 0 0 0 0 0 7.0528 -1.3533 2.0928 H 0 0 0 0 0 0 7.3550 -2.8388 1.2023 H 0 0 0 0 0 0 8.5628 -1.5600 1.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01626331 > 3.54889 > 0.000138034 > 1 > ZINC01626331-1255 $$$$ ZINC01627515 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.7443 6.9919 2.4452 C 0 0 0 0 0 0 6.8713 6.4155 1.3761 C 0 0 0 0 0 0 7.0036 5.7073 0.0773 C 0 0 0 0 0 0 6.7631 6.6363 -1.1478 C 0 0 0 0 0 0 7.8582 7.7076 -1.3225 C 0 0 0 0 0 0 9.2520 7.0704 -1.4271 C 0 0 0 0 0 0 9.5341 6.1585 -0.2238 C 0 0 0 0 0 0 8.4246 5.1003 -0.0584 C 0 0 0 0 0 0 6.1411 4.5573 0.0579 O 0 0 0 0 0 0 4.7835 4.6070 0.0554 C 0 0 0 0 0 0 4.1127 5.6375 0.0771 O 0 0 0 0 0 0 4.3270 3.2990 0.0255 N 0 0 0 0 0 0 3.0510 2.8444 0.0100 C 0 0 0 0 0 0 2.6021 1.5424 -0.0135 C 0 0 0 0 0 0 1.1688 1.6063 -0.0223 C 0 0 0 0 0 0 0.0928 0.6879 -0.0439 C 0 0 0 0 0 0 -1.2454 1.1423 -0.0461 C 0 0 0 0 0 0 -1.5350 2.5237 -0.0269 C 0 0 0 0 0 0 -0.4817 3.4586 -0.0052 C 0 0 0 0 0 0 0.8395 2.9836 -0.0034 C 0 0 0 0 0 0 1.9985 3.7275 0.0159 O 0 0 0 0 0 0 6.6149 7.4965 3.3756 H 0 0 0 0 0 0 6.7160 6.0314 -2.0541 H 0 0 0 0 0 0 5.7972 7.1372 -1.0733 H 0 0 0 0 0 0 7.8333 8.4057 -0.4847 H 0 0 0 0 0 0 7.6545 8.2994 -2.2155 H 0 0 0 0 0 0 10.0142 7.8478 -1.4943 H 0 0 0 0 0 0 9.3210 6.4919 -2.3495 H 0 0 0 0 0 0 9.6202 6.7593 0.6825 H 0 0 0 0 0 0 10.4981 5.6654 -0.3528 H 0 0 0 0 0 0 8.6492 4.4674 0.8018 H 0 0 0 0 0 0 8.4498 4.4385 -0.9255 H 0 0 0 0 0 0 5.0650 2.6161 0.0161 H 0 0 0 0 0 0 3.1902 0.6389 -0.0234 H 0 0 0 0 0 0 0.2990 -0.3714 -0.0588 H 0 0 0 0 0 0 -2.0562 0.4266 -0.0628 H 0 0 0 0 0 0 -2.5617 2.8639 -0.0288 H 0 0 0 0 0 0 -0.6696 4.5212 0.0098 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 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 33 1 0 0 0 13 21 1 0 0 0 13 14 2 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 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 M END > ZINC01627515 > 6.61857 > 8.36751e-05 > 1 > ZINC01627515-1256 $$$$ ZINC01629654 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4730 3.5511 7.5527 C 0 0 0 0 0 0 -0.6369 2.6146 7.3920 N 0 0 0 0 0 0 -1.1293 2.0451 8.6444 C 0 0 0 0 0 0 -1.1721 2.3046 6.1821 C 0 0 0 0 0 0 -0.8912 3.0894 5.0388 C 0 0 0 0 0 0 -1.4458 2.7650 3.7849 C 0 0 0 0 0 0 -2.2903 1.6462 3.6313 C 0 0 0 0 0 0 -2.5799 0.8695 4.7715 C 0 0 0 0 0 0 -2.0294 1.1896 6.0282 C 0 0 0 0 0 0 -2.8700 1.2959 2.3202 C 0 0 0 0 0 0 -2.1075 1.0470 1.1571 C 0 0 0 0 0 0 -2.8425 0.7409 -0.0061 C 0 0 0 0 0 0 -4.1835 0.6850 -0.0045 N 0 0 0 0 0 0 -4.7724 0.9196 1.1484 C 0 0 0 0 0 0 -4.2135 1.2218 2.2990 N 0 0 0 0 0 0 -6.1244 0.8534 1.1451 N 0 0 0 0 0 0 -2.1674 0.4182 -1.3285 C 0 0 0 0 0 0 -0.6852 0.8205 -1.3670 C 0 0 0 0 0 0 0.0397 0.4108 -0.0792 C 0 0 0 0 0 0 -0.5821 1.0901 1.1504 C 0 0 0 0 0 0 0.1208 4.5792 7.4594 H 0 0 0 0 0 0 0.9581 3.4486 8.5242 H 0 0 0 0 0 0 1.2389 3.3786 6.7955 H 0 0 0 0 0 0 -0.7772 1.0194 8.7614 H 0 0 0 0 0 0 -0.7982 2.6156 9.5130 H 0 0 0 0 0 0 -2.2200 2.0396 8.6651 H 0 0 0 0 0 0 -0.2586 3.9608 5.1053 H 0 0 0 0 0 0 -1.2300 3.3865 2.9292 H 0 0 0 0 0 0 -3.2369 0.0177 4.6721 H 0 0 0 0 0 0 -2.2750 0.5559 6.8662 H 0 0 0 0 0 0 -6.5622 0.8939 0.2413 H 0 0 0 0 0 0 -6.5857 1.2886 1.9251 H 0 0 0 0 0 0 -2.7091 0.9020 -2.1420 H 0 0 0 0 0 0 -2.2599 -0.6563 -1.4878 H 0 0 0 0 0 0 -0.6135 1.9031 -1.4787 H 0 0 0 0 0 0 -0.2016 0.3845 -2.2411 H 0 0 0 0 0 0 -0.0222 -0.6729 0.0339 H 0 0 0 0 0 0 1.1022 0.6508 -0.1411 H 0 0 0 0 0 0 -0.1919 0.6303 2.0598 H 0 0 0 0 0 0 -0.2756 2.1363 1.1701 H 0 0 0 0 0 0 1 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 15 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC01629654 > -117.62 > 8.74016e-05 > 1 > ZINC01629654-1257 $$$$ ZINC01630593 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8131 1.7133 1.3476 C 0 0 0 0 0 0 -0.1013 1.4225 0.0238 C 0 0 0 0 0 0 0.0192 0.0168 -0.1435 O 0 0 0 0 0 0 0.6175 -0.4749 -1.2445 C 0 0 0 0 0 0 1.0797 0.2328 -2.1414 O 0 0 0 0 0 0 0.6675 -1.9746 -1.2756 C 0 0 0 0 0 0 0.1187 -2.7185 -0.1957 C 0 0 0 0 0 0 0.1587 -4.1284 -0.2105 C 0 0 0 0 0 0 0.7489 -4.7771 -1.3068 C 0 0 0 0 0 0 1.2569 -2.7007 -2.3558 C 0 0 0 0 0 0 1.8207 -2.1363 -3.4381 N 0 0 0 0 0 0 0.8176 -6.2392 -1.4168 C 0 0 0 0 0 0 0.0951 -7.0417 -0.5171 C 0 0 0 0 0 0 0.1995 -8.4392 -0.6380 C 0 0 0 0 0 0 1.0205 -8.9607 -1.6512 C 0 0 0 0 0 0 1.6963 -8.0730 -2.5054 C 0 0 0 0 0 0 1.5999 -6.7318 -2.4007 N 0 0 0 0 0 0 -0.8097 -6.3982 0.5292 C 0 0 0 0 0 0 -0.3792 -4.9679 0.9437 C 0 0 0 0 0 0 -1.8126 1.2780 1.3642 H 0 0 0 0 0 0 -0.2550 1.3127 2.1942 H 0 0 0 0 0 0 -0.9186 2.7879 1.5006 H 0 0 0 0 0 0 0.8875 1.8842 0.0203 H 0 0 0 0 0 0 -0.6652 1.8496 -0.8071 H 0 0 0 0 0 0 -0.3291 -2.2204 0.6525 H 0 0 0 0 0 0 1.8519 -1.1241 -3.5275 H 0 0 0 0 0 0 2.2459 -2.6605 -4.1887 H 0 0 0 0 0 0 -0.3408 -9.1002 0.0246 H 0 0 0 0 0 0 1.1285 -10.0286 -1.7784 H 0 0 0 0 0 0 2.3299 -8.4490 -3.2952 H 0 0 0 0 0 0 -1.8080 -6.3551 0.0907 H 0 0 0 0 0 0 -0.8916 -7.0384 1.4094 H 0 0 0 0 0 0 -1.2028 -4.4582 1.4460 H 0 0 0 0 0 0 0.4263 -5.0456 1.6759 H 0 0 0 0 0 0 1.2635 -4.0480 -2.3130 N 0 3 0 0 0 0 1.6767 -4.6384 -3.0446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 12 1 0 0 0 9 35 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC01630593 > -24.1465 > 0.000135333 > 1 > ZINC01630593-1258 $$$$ ZINC01636366 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.0561 0.9347 0.0838 C 0 0 0 0 0 0 -0.6985 1.5131 1.2103 O 0 0 0 0 0 0 -0.7566 2.8860 1.2889 C 0 0 0 0 0 0 -0.2173 3.7667 0.3194 C 0 0 0 0 0 0 -0.3216 5.1638 0.4795 C 0 0 0 0 0 0 -0.9635 5.7293 1.6051 C 0 0 0 0 0 0 -1.5002 4.8215 2.5703 C 0 0 0 0 0 0 -1.3993 3.4284 2.4163 C 0 0 0 0 0 0 -2.0672 5.6048 3.5596 N 0 0 0 0 0 0 -2.5330 5.2732 4.3894 H 0 0 0 0 0 0 -1.9003 6.9403 3.2410 C 0 0 0 0 0 0 -1.2343 7.0668 2.0607 C 0 0 0 0 0 0 -0.9375 8.3891 1.5123 C 0 0 0 0 0 0 -0.3402 8.5674 0.4527 O 0 0 0 0 0 0 -1.3756 9.4627 2.2685 O 0 0 0 0 0 0 -2.0547 9.3324 3.4721 C 0 0 0 0 0 0 -2.3534 8.0657 4.0227 C 0 0 0 0 0 0 -3.0438 7.9616 5.2457 C 0 0 0 0 0 0 -3.4405 9.1291 5.9270 C 0 0 0 0 0 0 -3.1490 10.4082 5.3890 C 0 0 0 0 0 0 -2.4569 10.4926 4.1633 C 0 0 0 0 0 0 -3.4993 11.5983 5.9879 O 0 0 0 0 0 0 -4.1974 11.5496 7.2237 C 0 0 0 0 0 0 -0.0925 -0.1514 0.1672 H 0 0 0 0 0 0 0.9936 1.2264 0.0309 H 0 0 0 0 0 0 -0.5563 1.2111 -0.8453 H 0 0 0 0 0 0 0.2845 3.3960 -0.5616 H 0 0 0 0 0 0 0.0951 5.8222 -0.2691 H 0 0 0 0 0 0 -1.8120 2.7628 3.1579 H 0 0 0 0 0 0 -3.2721 6.9946 5.6666 H 0 0 0 0 0 0 -3.9679 9.0168 6.8619 H 0 0 0 0 0 0 -2.2318 11.4641 3.7481 H 0 0 0 0 0 0 -4.3990 12.5657 7.5628 H 0 0 0 0 0 0 -5.1566 11.0407 7.1202 H 0 0 0 0 0 0 -3.6064 11.0560 7.9964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01636366 > 9.78492 > 0.000170433 > 1 > ZINC01636366-1259 $$$$ ZINC01639322 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7920 5.9691 -0.8748 C 0 0 0 0 0 0 -2.4830 5.2994 0.4835 C 0 0 1 0 0 0 -3.3248 5.5425 1.1337 H 0 0 0 0 0 0 -2.4898 3.7576 0.4121 C 0 0 0 0 0 0 -1.1594 3.1298 -0.0545 C 0 0 1 0 0 0 -0.0082 3.6109 0.8690 C 0 0 1 0 0 0 -0.1579 3.1074 1.8277 H 0 0 0 0 0 0 1.3055 2.9989 0.3641 C 0 0 0 0 0 0 2.5043 3.7061 0.1194 C 0 0 0 0 0 0 3.6562 3.0118 -0.3007 C 0 0 0 0 0 0 3.6128 1.6175 -0.4989 C 0 0 0 0 0 0 2.4062 0.9150 -0.3164 C 0 0 0 0 0 0 1.2497 1.6115 0.0856 C 0 0 0 0 0 0 -0.0044 0.9441 0.1480 N 0 0 0 0 0 0 -1.1883 1.5801 0.0617 C 0 0 0 0 0 0 -2.2464 0.9567 0.0407 O 0 0 0 0 0 0 -0.0666 5.0728 1.3454 C 0 0 0 0 0 0 -1.2336 5.8753 1.1699 C 0 0 0 0 0 0 -1.2641 7.1934 1.7127 C 0 0 0 0 0 0 -0.1485 7.6920 2.4175 C 0 0 0 0 0 0 0.9759 6.8838 2.6322 C 0 0 0 0 0 0 1.0021 5.5783 2.1210 C 0 0 0 0 0 0 -2.3641 7.9638 1.5835 N 0 0 0 0 0 0 -2.5744 9.3141 2.0833 C 0 0 0 0 0 0 -0.8869 3.4618 -1.5480 C 0 0 0 0 0 0 -3.6364 5.4883 -1.3691 H 0 0 0 0 0 0 -3.0521 7.0202 -0.7632 H 0 0 0 0 0 0 -1.9461 5.9415 -1.5566 H 0 0 0 0 0 0 -3.3219 3.4087 -0.2012 H 0 0 0 0 0 0 -2.7006 3.3809 1.4149 H 0 0 0 0 0 0 2.5588 4.7771 0.2396 H 0 0 0 0 0 0 4.5758 3.5523 -0.4744 H 0 0 0 0 0 0 4.4998 1.0913 -0.8209 H 0 0 0 0 0 0 2.3704 -0.1456 -0.5191 H 0 0 0 0 0 0 -0.0233 -0.0633 0.1457 H 0 0 0 0 0 0 -0.1521 8.6879 2.8333 H 0 0 0 0 0 0 1.8088 7.2593 3.2079 H 0 0 0 0 0 0 1.8555 4.9572 2.3494 H 0 0 0 0 0 0 -3.1251 7.5625 1.0553 H 0 0 0 0 0 0 -3.5706 9.6671 1.8150 H 0 0 0 0 0 0 -2.4865 9.3424 3.1702 H 0 0 0 0 0 0 -1.8444 10.0029 1.6560 H 0 0 0 0 0 0 -0.2271 2.7397 -2.0310 H 0 0 0 0 0 0 -1.8084 3.4795 -2.1299 H 0 0 0 0 0 0 -0.3944 4.4274 -1.6526 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 18 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 15 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 6 17 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 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 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 19 20 1 0 0 0 19 23 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 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01639322 > 2_S_18_4_1_3 > 5_S_15_6_4_25 > 6_R_5_8_17_7 > 25.2928 > 0.000131215 > 1 > 2_S_18_4_1_3 > 5_S_15_6_4_25 > 6_R_5_8_17_7 > 2_S_18_4_1_3 > 5_S_15_6_4_25 > 6_R_5_8_17_7 > ZINC01639322-1260 $$$$ ZINC01647451 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8838 -0.8162 -0.0846 C 0 0 0 0 0 0 0.5062 -1.1088 -0.0897 C 0 0 0 0 0 0 -0.4365 -0.0623 -0.0951 C 0 0 0 0 0 0 -0.0062 1.2813 -0.0965 C 0 0 0 0 0 0 1.3747 1.5698 -0.0893 C 0 0 0 0 0 0 2.3177 0.5236 -0.0837 C 0 0 0 0 0 0 -1.0260 2.4122 -0.0941 C 0 0 0 0 0 0 -1.4699 2.8135 1.2267 N 0 0 0 0 0 0 -0.6752 3.7371 1.9445 C 0 0 0 0 0 0 0.2931 4.3049 1.4333 O 0 0 0 0 0 0 -1.0928 3.9655 3.3265 C 0 0 0 0 0 0 -2.1598 3.3231 3.8676 C 0 0 0 0 0 0 -2.8771 2.4236 3.1122 N 0 0 0 0 0 0 -3.6538 1.9107 3.4934 H 0 0 0 0 0 0 -2.5604 2.1274 1.7922 C 0 0 0 0 0 0 -3.2367 1.2957 1.1904 O 0 0 0 0 0 0 -2.5731 3.5262 5.1830 N 0 0 0 0 0 0 -1.8855 4.3634 6.1619 C 0 0 0 0 0 0 -2.5733 4.1186 7.5040 C 0 0 0 0 0 0 -3.9921 3.7475 7.0976 C 0 0 0 0 0 0 -3.7833 2.9828 5.7919 C 0 0 0 0 0 0 2.6070 -1.6186 -0.0798 H 0 0 0 0 0 0 0.1711 -2.1357 -0.0882 H 0 0 0 0 0 0 -1.4925 -0.2932 -0.0952 H 0 0 0 0 0 0 1.7138 2.5963 -0.0828 H 0 0 0 0 0 0 3.3738 0.7506 -0.0769 H 0 0 0 0 0 0 -0.6290 3.3000 -0.5892 H 0 0 0 0 0 0 -1.9101 2.1395 -0.6729 H 0 0 0 0 0 0 -0.5192 4.6693 3.9090 H 0 0 0 0 0 0 -0.8214 4.1284 6.2165 H 0 0 0 0 0 0 -1.9858 5.4090 5.8662 H 0 0 0 0 0 0 -2.5276 4.9818 8.1687 H 0 0 0 0 0 0 -2.1020 3.2756 8.0115 H 0 0 0 0 0 0 -4.5706 4.6526 6.9072 H 0 0 0 0 0 0 -4.5174 3.1629 7.8536 H 0 0 0 0 0 0 -4.6480 3.0862 5.1347 H 0 0 0 0 0 0 -3.6320 1.9206 5.9902 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 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 2 0 0 0 11 29 1 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 17 21 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 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01647451 > 3.76168 > 0.000178842 > 1 > ZINC01647451-1261 $$$$ ZINC01650980 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.5647 -1.8629 1.9279 C 0 0 0 0 0 0 -4.3962 -1.0566 1.9371 O 0 0 0 0 0 0 -3.5514 -1.1201 0.8502 C 0 0 0 0 0 0 -3.7573 -1.9640 -0.2688 C 0 0 0 0 0 0 -2.8341 -1.9721 -1.3312 C 0 0 0 0 0 0 -1.7015 -1.1385 -1.2921 C 0 0 0 0 0 0 -1.4866 -0.2809 -0.1940 C 0 0 0 0 0 0 -2.4134 -0.2880 0.8767 C 0 0 0 0 0 0 -0.3101 0.5162 -0.2142 N 0 0 0 0 0 0 -0.0510 1.6720 0.4235 C 0 0 0 0 0 0 -0.8277 2.2128 1.2118 O 0 0 0 0 0 0 1.3135 2.2692 0.1861 C 0 0 0 0 0 0 1.9775 3.1478 1.0008 C 0 0 0 0 0 0 3.1653 3.4349 0.3593 N 0 0 0 0 0 0 3.8831 4.0523 0.7113 H 0 0 0 0 0 0 3.3001 2.8083 -0.8323 N 0 0 0 0 0 0 2.1766 2.1171 -0.9419 C 0 0 0 0 0 0 1.8586 1.1126 -2.3640 S 0 0 0 0 0 0 3.2775 1.3776 -3.4608 C 0 0 0 0 0 0 1.6891 3.7291 2.2274 N 0 0 0 0 0 0 -6.1286 -1.6886 2.8442 H 0 0 0 0 0 0 -6.2149 -1.6132 1.0884 H 0 0 0 0 0 0 -5.3161 -2.9244 1.8910 H 0 0 0 0 0 0 -4.6131 -2.6180 -0.3343 H 0 0 0 0 0 0 -2.9955 -2.6210 -2.1794 H 0 0 0 0 0 0 -1.0040 -1.1585 -2.1175 H 0 0 0 0 0 0 -2.2677 0.3378 1.7443 H 0 0 0 0 0 0 0.3939 0.2386 -0.8834 H 0 0 0 0 0 0 3.1658 0.7975 -4.3763 H 0 0 0 0 0 0 3.3590 2.4326 -3.7235 H 0 0 0 0 0 0 4.2002 1.0747 -2.9653 H 0 0 0 0 0 0 0.7769 3.5520 2.6355 H 0 0 0 0 0 0 2.2407 4.4041 2.7347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01650980 > 26.6156 > 0.000107366 > 1 > ZINC01650980-1262 $$$$ ZINC01650980 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.0993 -1.2971 0.2240 C 0 0 0 0 0 0 -4.9323 -0.5608 -0.1100 O 0 0 0 0 0 0 -3.7313 -0.9569 0.4374 C 0 0 0 0 0 0 -3.5811 -2.0654 1.3063 C 0 0 0 0 0 0 -2.3121 -2.4036 1.8118 C 0 0 0 0 0 0 -1.1835 -1.6406 1.4612 C 0 0 0 0 0 0 -1.3130 -0.5261 0.6070 C 0 0 0 0 0 0 -2.5926 -0.1992 0.0945 C 0 0 0 0 0 0 -0.1230 0.1853 0.2897 N 0 0 0 0 0 0 0.0354 1.4092 -0.2454 C 0 0 0 0 0 0 -0.8821 2.1571 -0.5779 O 0 0 0 0 0 0 1.4722 1.8135 -0.4277 C 0 0 0 0 0 0 2.5687 1.6069 0.4629 C 0 0 0 0 0 0 3.7130 2.0723 -0.0011 N 0 0 0 0 0 0 4.0530 3.0705 -1.7864 H 0 0 0 0 0 0 3.3716 2.6264 -1.1891 N 0 0 0 0 0 0 2.0306 2.4915 -1.4767 C 0 0 0 0 0 0 1.1908 3.0260 -2.9345 S 0 0 0 0 0 0 2.3894 3.9991 -3.8821 C 0 0 0 0 0 0 2.5335 0.9912 1.6469 N 0 0 0 0 0 0 -6.9587 -0.8564 -0.2812 H 0 0 0 0 0 0 -6.0224 -2.3352 -0.1016 H 0 0 0 0 0 0 -6.2964 -1.2667 1.2964 H 0 0 0 0 0 0 -4.4232 -2.6747 1.5966 H 0 0 0 0 0 0 -2.2047 -3.2530 2.4702 H 0 0 0 0 0 0 -0.2180 -1.9186 1.8591 H 0 0 0 0 0 0 -2.7315 0.6330 -0.5790 H 0 0 0 0 0 0 0.7444 -0.2613 0.5506 H 0 0 0 0 0 0 1.9238 4.3777 -4.7923 H 0 0 0 0 0 0 2.7389 4.8494 -3.2962 H 0 0 0 0 0 0 3.2452 3.3857 -4.1639 H 0 0 0 0 0 0 1.7135 1.1465 2.2152 H 0 0 0 0 0 0 3.3975 1.0772 2.1640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01650980 > 14.7276 > 0.000105593 > 1 > ZINC01650980-1263 $$$$ ZINC01650989 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8359 3.6610 -0.1871 C 0 0 0 0 0 0 1.0942 2.1686 -0.1973 C 0 0 0 0 0 0 0.5168 1.3554 -1.1924 C 0 0 0 0 0 0 0.7615 -0.0311 -1.2025 C 0 0 0 0 0 0 1.5925 -0.6206 -0.2262 C 0 0 0 0 0 0 2.1623 0.1991 0.7776 C 0 0 0 0 0 0 1.9169 1.5857 0.7869 C 0 0 0 0 0 0 1.7732 -2.0282 -0.2938 N 0 0 0 0 0 0 2.7542 -2.7929 0.2187 C 0 0 0 0 0 0 3.6709 -2.3618 0.9201 O 0 0 0 0 0 0 2.6443 -4.2746 -0.0420 C 0 0 0 0 0 0 3.2196 -5.2811 0.6880 C 0 0 0 0 0 0 2.8672 -6.4563 0.0559 N 0 0 0 0 0 0 3.1333 -7.3829 0.3578 H 0 0 0 0 0 0 2.1135 -6.2681 -1.0518 N 0 0 0 0 0 0 1.9918 -4.9517 -1.1175 C 0 0 0 0 0 0 1.0790 -4.1848 -2.4255 S 0 0 0 0 0 0 0.5505 -5.5461 -3.4996 C 0 0 0 0 0 0 4.0062 -5.3130 1.8308 N 0 0 0 0 0 0 0.8560 4.0524 0.8304 H 0 0 0 0 0 0 1.5988 4.1781 -0.7694 H 0 0 0 0 0 0 -0.1397 3.8914 -0.6162 H 0 0 0 0 0 0 -0.1153 1.7905 -1.9529 H 0 0 0 0 0 0 0.3094 -0.6371 -1.9745 H 0 0 0 0 0 0 2.7862 -0.2137 1.5560 H 0 0 0 0 0 0 2.3641 2.1974 1.5570 H 0 0 0 0 0 0 1.1323 -2.5186 -0.9012 H 0 0 0 0 0 0 -0.0741 -6.2457 -2.9438 H 0 0 0 0 0 0 -0.0199 -5.1649 -4.3461 H 0 0 0 0 0 0 1.4185 -6.0864 -3.8782 H 0 0 0 0 0 0 4.3060 -4.4283 2.2271 H 0 0 0 0 0 0 4.4160 -6.1209 2.2742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01650989 > 20.7014 > 0.00012919 > 1 > ZINC01650989-1264 $$$$ ZINC01650989 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7517 3.6276 -0.1207 C 0 0 0 0 0 0 1.0357 2.1402 -0.1524 C 0 0 0 0 0 0 0.3614 1.3082 -1.0679 C 0 0 0 0 0 0 0.6299 -0.0737 -1.0982 C 0 0 0 0 0 0 1.5813 -0.6391 -0.2228 C 0 0 0 0 0 0 2.2488 0.1990 0.7022 C 0 0 0 0 0 0 1.9794 1.5809 0.7319 C 0 0 0 0 0 0 1.7813 -2.0435 -0.2997 N 0 0 0 0 0 0 2.8402 -2.7793 0.0842 C 0 0 0 0 0 0 3.8384 -2.3168 0.6384 O 0 0 0 0 0 0 2.7234 -4.2673 -0.1412 C 0 0 0 0 0 0 3.3528 -5.3095 0.6067 C 0 0 0 0 0 0 3.0905 -6.5190 0.1429 N 0 0 0 0 0 0 1.9403 -7.0408 -1.4939 H 0 0 0 0 0 0 2.2990 -6.2863 -0.9281 N 0 0 0 0 0 0 2.0640 -4.9446 -1.1344 C 0 0 0 0 0 0 1.0935 -4.2226 -2.4250 S 0 0 0 0 0 0 0.6114 -5.5884 -3.5148 C 0 0 0 0 0 0 4.1294 -5.1604 1.6784 N 0 0 0 0 0 0 0.8786 4.0263 0.8863 H 0 0 0 0 0 0 1.4345 4.1546 -0.7875 H 0 0 0 0 0 0 -0.2701 3.8372 -0.4383 H 0 0 0 0 0 0 -0.3639 1.7256 -1.7513 H 0 0 0 0 0 0 0.1024 -0.6942 -1.8080 H 0 0 0 0 0 0 2.9673 -0.1968 1.4043 H 0 0 0 0 0 0 2.5019 2.2070 1.4406 H 0 0 0 0 0 0 1.0781 -2.5570 -0.8093 H 0 0 0 0 0 0 0.0123 -6.3201 -2.9724 H 0 0 0 0 0 0 0.0188 -5.2104 -4.3482 H 0 0 0 0 0 0 1.4940 -6.0844 -3.9195 H 0 0 0 0 0 0 4.5111 -4.2409 1.8642 H 0 0 0 0 0 0 4.6755 -5.9494 1.9864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01650989 > 6.9379 > 0.000107164 > 1 > ZINC01650989-1265 $$$$ ZINC01654061 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.5617 3.0974 1.7569 C 0 0 0 0 0 0 2.8577 2.0030 0.7524 C 0 0 0 0 0 0 4.1335 1.9694 0.1430 C 0 0 0 0 0 0 4.4830 0.9405 -0.7580 C 0 0 0 0 0 0 3.5730 -0.0932 -1.0565 C 0 0 0 0 0 0 3.8121 -1.1902 -1.9135 C 0 0 0 0 0 0 2.8360 -2.1956 -2.1029 C 0 0 0 0 0 0 1.5881 -2.1268 -1.4440 C 0 0 0 0 0 0 1.3159 -1.0028 -0.6353 C 0 0 0 0 0 0 2.3124 -0.0282 -0.4347 C 0 0 0 0 0 0 1.9159 0.9906 0.4413 C 0 0 0 0 0 0 0.5149 0.7462 0.7626 C 0 0 0 0 0 0 -0.5367 1.5500 0.9810 C 0 0 0 0 0 0 -1.7153 0.7931 0.5451 C 0 0 0 0 0 0 -2.8930 1.1339 0.6576 O 0 0 0 0 0 0 -1.2785 -0.4740 -0.2066 C 0 0 2 0 0 0 -1.8993 -1.3123 0.1096 H 0 0 0 0 0 0 0.1708 -0.6470 0.3109 C 0 0 1 0 0 0 0.1684 -1.5222 1.4209 O 0 0 0 0 0 0 -1.4222 -0.2855 -1.7294 C 0 0 0 0 0 0 -0.6135 3.0545 1.1726 C 0 0 0 0 0 0 0.5927 -3.2605 -1.5957 C 0 0 0 0 0 0 2.0784 3.9455 1.2735 H 0 0 0 0 0 0 1.9255 2.7238 2.5588 H 0 0 0 0 0 0 3.4817 3.4575 2.2181 H 0 0 0 0 0 0 4.8607 2.7359 0.3693 H 0 0 0 0 0 0 5.4649 0.9375 -1.2083 H 0 0 0 0 0 0 4.7640 -1.2766 -2.4163 H 0 0 0 0 0 0 3.0623 -3.0378 -2.7411 H 0 0 0 0 0 0 1.0694 -1.6392 1.6863 H 0 0 0 0 0 0 -1.1536 -1.1911 -2.2694 H 0 0 0 0 0 0 -2.4519 -0.0435 -1.9948 H 0 0 0 0 0 0 -0.7861 0.5217 -2.0947 H 0 0 0 0 0 0 -0.0494 3.5657 0.3932 H 0 0 0 0 0 0 -1.6449 3.4059 1.1181 H 0 0 0 0 0 0 -0.2280 3.3397 2.1497 H 0 0 0 0 0 0 0.1585 -3.2525 -2.5955 H 0 0 0 0 0 0 1.0868 -4.2207 -1.4459 H 0 0 0 0 0 0 -0.2165 -3.1875 -0.8689 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 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 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 22 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 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 13 21 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 16 20 1 0 0 0 18 19 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 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01654061 > 16_S_14_18_20_17 > 18_R_19_12_9_16 > 62.1598 > 0.000108863 > 1 > 16_S_14_18_20_17 > 18_R_19_12_9_16 > 16_S_14_18_20_17 > 18_R_19_12_9_16 > ZINC01654061-1266 $$$$ ZINC01658350 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5369 4.4427 -3.7208 C 0 0 0 0 0 0 1.7901 4.0188 -2.2712 C 0 0 0 0 0 0 0.7015 3.2307 -1.8160 O 0 0 0 0 0 0 0.7185 2.7526 -0.5640 C 0 0 0 0 0 0 1.6309 2.9617 0.2328 O 0 0 0 0 0 0 -0.4496 2.0271 -0.3880 N 0 0 0 0 0 0 -0.9271 1.3408 0.6844 C 0 0 0 0 0 0 -0.2348 1.0970 2.1881 S 0 0 0 0 0 0 -2.2486 0.7412 0.3738 C 0 0 0 0 0 0 -2.3231 -0.6665 0.2726 C 0 0 0 0 0 0 -3.5253 -1.3081 -0.0656 C 0 0 0 0 0 0 -4.6830 -0.5536 -0.3085 C 0 0 0 0 0 0 -4.6451 0.8580 -0.2044 C 0 0 0 0 0 0 -3.4285 1.5130 0.1470 C 0 0 0 0 0 0 -3.4324 2.9275 0.2740 C 0 0 0 0 0 0 -4.5995 3.6750 0.0363 C 0 0 0 0 0 0 -5.7883 3.0238 -0.3291 C 0 0 0 0 0 0 -5.8115 1.6229 -0.4457 C 0 0 0 0 0 0 -5.8274 -1.2215 -0.6371 O 0 0 0 0 0 0 2.3608 5.0507 -4.0948 H 0 0 0 0 0 0 1.4404 3.5744 -4.3729 H 0 0 0 0 0 0 0.6231 5.0314 -3.8043 H 0 0 0 0 0 0 1.9017 4.8987 -1.6355 H 0 0 0 0 0 0 2.7162 3.4459 -2.2025 H 0 0 0 0 0 0 -1.0351 2.0213 -1.2062 H 0 0 0 0 0 0 -1.4424 -1.2676 0.4524 H 0 0 0 0 0 0 -3.5592 -2.3857 -0.1387 H 0 0 0 0 0 0 -2.5471 3.4703 0.5717 H 0 0 0 0 0 0 -4.5832 4.7506 0.1415 H 0 0 0 0 0 0 -6.6856 3.5983 -0.5105 H 0 0 0 0 0 0 -6.7426 1.1531 -0.7207 H 0 0 0 0 0 0 -6.5840 -0.6607 -0.6905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01658350 > 1.79585 > 5.43738e-05 > 1 > ZINC01658350-1267 $$$$ ZINC01663678 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4393 -0.3133 -0.0209 C 0 0 0 0 0 0 2.3853 1.1058 -0.0157 O 0 0 0 0 0 0 1.1473 1.7103 -0.0016 C 0 0 0 0 0 0 -0.0842 1.0076 0.0091 C 0 0 0 0 0 0 -1.3061 1.7093 0.0212 C 0 0 0 0 0 0 -1.3136 3.1166 0.0236 C 0 0 0 0 0 0 -0.0950 3.8234 0.0144 C 0 0 0 0 0 0 1.1262 3.1195 0.0016 C 0 0 0 0 0 0 -0.0967 5.2352 0.0204 N 0 0 0 0 0 0 -0.5550 6.0496 1.0519 C 0 0 0 0 0 0 -0.4068 7.3637 0.6977 C 0 0 0 0 0 0 0.1809 7.3678 -0.6000 C 0 0 0 0 0 0 0.3601 6.0684 -0.9893 C 0 0 0 0 0 0 0.8980 5.6194 -2.1929 N 0 0 0 0 0 0 0.5195 8.5678 -1.3560 C 0 0 0 0 0 0 0.7872 9.5231 -1.9541 N 0 0 0 0 0 0 -0.8099 8.5117 1.5906 C 0 0 0 0 0 0 -1.7301 8.0266 2.7340 C 0 0 0 0 0 0 -1.2528 6.6984 3.3691 C 0 0 0 0 0 0 -1.1268 5.5532 2.3408 C 0 0 0 0 0 0 1.9758 -0.7332 0.8728 H 0 0 0 0 0 0 1.9576 -0.7274 -0.9077 H 0 0 0 0 0 0 3.4811 -0.6333 -0.0326 H 0 0 0 0 0 0 -0.1190 -0.0711 0.0065 H 0 0 0 0 0 0 -2.2399 1.1662 0.0260 H 0 0 0 0 0 0 -2.2499 3.6557 0.0265 H 0 0 0 0 0 0 2.0570 3.6679 -0.0061 H 0 0 0 0 0 0 0.9871 4.6379 -2.4155 H 0 0 0 0 0 0 1.2243 6.2379 -2.9229 H 0 0 0 0 0 0 0.0984 8.9516 2.0040 H 0 0 0 0 0 0 -1.3029 9.2885 1.0046 H 0 0 0 0 0 0 -2.7324 7.8702 2.3327 H 0 0 0 0 0 0 -1.8242 8.8048 3.4920 H 0 0 0 0 0 0 -1.9097 6.3990 4.1862 H 0 0 0 0 0 0 -0.2729 6.8732 3.8152 H 0 0 0 0 0 0 -2.1141 5.1317 2.1500 H 0 0 0 0 0 0 -0.5160 4.7469 2.7488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01663678 > 38.4287 > 0.00012783 > 1 > ZINC01663678-1268 $$$$ ZINC01663679 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.4905 4.6572 4.6121 C 0 0 0 0 0 0 -6.4822 3.7450 4.2026 O 0 0 0 0 0 0 -5.2704 4.2510 3.7836 C 0 0 0 0 0 0 -4.2968 3.3134 3.3901 C 0 0 0 0 0 0 -3.0298 3.7378 2.9480 C 0 0 0 0 0 0 -2.7261 5.1114 2.8998 C 0 0 0 0 0 0 -3.6811 6.0711 3.2852 C 0 0 0 0 0 0 -4.9560 5.6333 3.7275 C 0 0 0 0 0 0 -3.2976 7.3925 3.2013 O 0 0 0 0 0 0 -4.2247 8.3915 3.6001 C 0 0 0 0 0 0 -2.0653 2.7857 2.5546 N 0 0 0 0 0 0 -1.6009 2.5743 1.2596 C 0 0 0 0 0 0 -0.6837 1.5577 1.2641 C 0 0 0 0 0 0 -0.5619 1.1292 2.6172 C 0 0 0 0 0 0 -1.4104 1.8846 3.3796 C 0 0 0 0 0 0 -1.6080 1.7953 4.7554 N 0 0 0 0 0 0 0.3201 0.0626 3.0763 C 0 0 0 0 0 0 1.0218 -0.7853 3.4379 N 0 0 0 0 0 0 0.0063 1.0613 0.0173 C 0 0 0 0 0 0 -0.7397 1.5350 -1.2506 C 0 0 0 0 0 0 -1.1773 3.0173 -1.1720 C 0 0 0 0 0 0 -2.0719 3.3180 0.0506 C 0 0 0 0 0 0 -8.3779 4.1004 4.9130 H 0 0 0 0 0 0 -7.1679 5.2501 5.4689 H 0 0 0 0 0 0 -7.7803 5.3231 3.7981 H 0 0 0 0 0 0 -4.5228 2.2574 3.4279 H 0 0 0 0 0 0 -1.7498 5.4320 2.5664 H 0 0 0 0 0 0 -5.6941 6.3592 4.0248 H 0 0 0 0 0 0 -5.1231 8.3714 2.9818 H 0 0 0 0 0 0 -4.5033 8.2815 4.6490 H 0 0 0 0 0 0 -3.7669 9.3737 3.4828 H 0 0 0 0 0 0 -2.2435 2.4010 5.2550 H 0 0 0 0 0 0 -1.1175 1.1376 5.3460 H 0 0 0 0 0 0 0.0783 -0.0269 0.0352 H 0 0 0 0 0 0 1.0257 1.4492 0.0182 H 0 0 0 0 0 0 -0.1226 1.3616 -2.1327 H 0 0 0 0 0 0 -1.6335 0.9230 -1.3791 H 0 0 0 0 0 0 -0.2765 3.6282 -1.1002 H 0 0 0 0 0 0 -1.6799 3.3243 -2.0896 H 0 0 0 0 0 0 -2.0946 4.3920 0.2357 H 0 0 0 0 0 0 -3.0975 3.0183 -0.1675 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 11 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 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01663679 > 41.2223 > 8.36481e-05 > 1 > ZINC01663679-1269 $$$$ ZINC01666289 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.7633 1.3890 3.8991 C 0 0 0 0 0 0 4.2044 1.1773 2.4871 C 0 0 0 0 0 0 3.6295 2.4703 1.8840 C 0 0 0 0 0 0 3.2243 2.3788 0.3924 C 0 0 1 0 0 0 4.0993 2.0721 -0.1826 H 0 0 0 0 0 0 2.0885 1.4121 0.1308 C 0 0 0 0 0 0 2.1346 0.0057 0.1647 C 0 0 0 0 0 0 0.9575 -0.7148 -0.1333 C 0 0 0 0 0 0 -0.2352 -0.0361 -0.4728 C 0 0 0 0 0 0 -0.2635 1.3754 -0.5265 C 0 0 0 0 0 0 0.9176 2.0762 -0.2248 C 0 0 0 0 0 0 1.1174 3.5658 -0.2586 C 0 0 0 0 0 0 2.6601 3.7065 -0.2040 C 0 0 1 0 0 0 2.9605 3.6828 -1.2533 H 0 0 0 0 0 0 3.1914 5.0230 0.3621 C 0 0 0 0 0 0 2.6684 5.5796 1.5519 C 0 0 0 0 0 0 3.1770 6.7918 2.0575 C 0 0 0 0 0 0 4.2139 7.4587 1.3770 C 0 0 0 0 0 0 4.7412 6.9105 0.1940 C 0 0 0 0 0 0 4.2335 5.6979 -0.3106 C 0 0 0 0 0 0 4.7148 8.6322 1.8563 O 0 0 0 0 0 0 -1.3567 -0.7570 -0.7573 O 0 0 0 0 0 0 5.5745 2.1178 3.8993 H 0 0 0 0 0 0 3.9902 1.7472 4.5797 H 0 0 0 0 0 0 5.1560 0.4565 4.3057 H 0 0 0 0 0 0 3.4300 0.4121 2.5340 H 0 0 0 0 0 0 4.9934 0.7879 1.8427 H 0 0 0 0 0 0 4.3847 3.2499 1.9907 H 0 0 0 0 0 0 2.7717 2.7906 2.4761 H 0 0 0 0 0 0 3.0470 -0.5167 0.4103 H 0 0 0 0 0 0 0.9688 -1.7946 -0.1060 H 0 0 0 0 0 0 -1.1605 1.9117 -0.7979 H 0 0 0 0 0 0 0.6894 4.0260 -1.1496 H 0 0 0 0 0 0 0.6245 3.9846 0.6173 H 0 0 0 0 0 0 1.8829 5.0768 2.0957 H 0 0 0 0 0 0 2.7653 7.1974 2.9697 H 0 0 0 0 0 0 5.5383 7.4210 -0.3268 H 0 0 0 0 0 0 4.6535 5.2904 -1.2186 H 0 0 0 0 0 0 4.3042 8.9215 2.6559 H 0 0 0 0 0 0 -2.1041 -0.2215 -0.9712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 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 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01666289 > 4_R_6_13_3_5 > 13_R_15_4_12_14 > 18.3735 > 4.51066e-05 > 1 > 4_R_6_13_3_5 > 13_R_15_4_12_14 > 4_R_6_13_3_5 > 13_R_15_4_12_14 > ZINC01666289-1270 $$$$ ZINC01666820 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5954 2.9819 -1.7199 C 0 0 0 0 0 0 0.6435 1.7019 -0.9044 C 0 0 0 0 0 0 1.8887 1.1115 -0.6100 C 0 0 0 0 0 0 1.9745 -0.0720 0.1563 C 0 0 0 0 0 0 0.7800 -0.6837 0.6170 C 0 0 0 0 0 0 -0.4658 -0.0902 0.3226 C 0 0 0 0 0 0 -0.5400 1.0950 -0.4329 C 0 0 0 0 0 0 -1.7388 1.6328 -0.6992 N 0 0 0 0 0 0 0.7981 -1.9666 1.4298 C 0 0 0 0 0 0 3.3580 -0.6564 0.4396 C 0 0 0 0 0 0 3.7379 -0.7762 1.9152 C 0 0 0 0 0 0 4.0346 -2.0572 2.4312 C 0 0 0 0 0 0 4.3897 -2.2354 3.7833 C 0 0 0 0 0 0 4.4592 -1.1126 4.6352 C 0 0 0 0 0 0 4.1757 0.1694 4.1282 C 0 0 0 0 0 0 3.8216 0.3500 2.7743 C 0 0 0 0 0 0 3.5342 1.7575 2.2814 C 0 0 0 0 0 0 4.7962 -1.2514 5.9253 N 0 0 0 0 0 0 4.6878 -3.6311 4.3018 C 0 0 0 0 0 0 0.0904 3.7675 -1.1574 H 0 0 0 0 0 0 1.5956 3.3358 -1.9692 H 0 0 0 0 0 0 0.0531 2.8155 -2.6506 H 0 0 0 0 0 0 2.7928 1.5788 -0.9708 H 0 0 0 0 0 0 -1.3722 -0.5526 0.6843 H 0 0 0 0 0 0 -1.8200 2.3818 -1.3691 H 0 0 0 0 0 0 -2.5847 1.1207 -0.4991 H 0 0 0 0 0 0 1.1253 -1.7616 2.4496 H 0 0 0 0 0 0 -0.1930 -2.4172 1.4824 H 0 0 0 0 0 0 1.4692 -2.7022 0.9877 H 0 0 0 0 0 0 3.4099 -1.6342 -0.0396 H 0 0 0 0 0 0 4.1242 -0.0573 -0.0528 H 0 0 0 0 0 0 3.9808 -2.9182 1.7818 H 0 0 0 0 0 0 4.2276 1.0275 4.7818 H 0 0 0 0 0 0 2.4611 1.8978 2.1476 H 0 0 0 0 0 0 3.8816 2.5061 2.9934 H 0 0 0 0 0 0 4.0338 1.9511 1.3328 H 0 0 0 0 0 0 4.9974 -0.4407 6.4912 H 0 0 0 0 0 0 5.1577 -2.1301 6.2624 H 0 0 0 0 0 0 4.0222 -3.8747 5.1302 H 0 0 0 0 0 0 4.5502 -4.3844 3.5264 H 0 0 0 0 0 0 5.7180 -3.6905 4.6529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 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 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC01666820 > -11.7379 > 9.94522e-05 > 1 > ZINC01666820-1271 $$$$ ZINC01670243 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.9276 0.8552 4.4536 C 0 0 0 0 0 0 -2.0456 1.5070 3.3961 C 0 0 0 0 0 0 -2.0287 2.9166 3.3770 C 0 0 0 0 0 0 -1.2605 3.6090 2.4325 C 0 0 0 0 0 0 -0.4898 2.8943 1.5079 C 0 0 0 0 0 0 -0.4629 1.4790 1.5084 C 0 0 0 0 0 0 -1.2678 0.7624 2.4526 C 0 0 0 0 0 0 -1.3031 -0.7790 2.4299 C 0 0 1 0 0 0 -0.5838 -1.1977 1.7351 H 0 0 0 0 0 0 -1.0330 -1.4469 3.7005 N 0 0 0 0 0 0 -1.8816 -2.4205 4.0630 C 0 0 0 0 0 0 -1.7663 -3.2396 5.2003 C 0 0 0 0 0 0 -2.7641 -4.2125 5.4354 C 0 0 0 0 0 0 -3.8563 -4.3545 4.5460 C 0 0 0 0 0 0 -3.9643 -3.5232 3.4095 C 0 0 0 0 0 0 -2.9607 -2.5649 3.1934 C 0 0 0 0 0 0 -2.9127 -1.4330 1.8704 S 0 0 0 0 0 0 0.4234 0.7640 0.4734 C 0 0 0 0 0 0 1.6326 1.5860 -0.0136 C 0 0 0 0 0 0 -0.4103 0.2852 -0.7253 C 0 0 0 0 0 0 -1.2557 4.9724 2.4069 O 0 0 0 0 0 0 -3.6496 0.1740 4.0082 H 0 0 0 0 0 0 -2.3269 0.3102 5.1803 H 0 0 0 0 0 0 -3.5016 1.5970 5.0085 H 0 0 0 0 0 0 -2.6205 3.4696 4.0909 H 0 0 0 0 0 0 0.0807 3.4676 0.7953 H 0 0 0 0 0 0 -0.2422 -1.1629 4.2577 H 0 0 0 0 0 0 -0.9358 -3.1325 5.8819 H 0 0 0 0 0 0 -2.6924 -4.8527 6.3028 H 0 0 0 0 0 0 -4.6135 -5.1012 4.7375 H 0 0 0 0 0 0 -4.7936 -3.6157 2.7240 H 0 0 0 0 0 0 0.8873 -0.0947 0.9541 H 0 0 0 0 0 0 1.3368 2.4350 -0.6298 H 0 0 0 0 0 0 2.2208 1.9592 0.8256 H 0 0 0 0 0 0 2.2945 0.9719 -0.6248 H 0 0 0 0 0 0 0.2045 -0.2544 -1.4458 H 0 0 0 0 0 0 -1.2158 -0.3819 -0.4202 H 0 0 0 0 0 0 -0.8680 1.1283 -1.2440 H 0 0 0 0 0 0 -1.8306 5.3595 3.0476 H 0 0 0 0 0 0 1 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 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 18 19 1 0 0 0 18 20 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01670243 > 8_S_17_10_7_9 > 10.4254 > 9.65782e-05 > 1 > 8_S_17_10_7_9 > 8_S_17_10_7_9 > ZINC01670243-1272 $$$$ ZINC01676880 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.9145 2.7747 0.3051 C 0 0 0 0 0 0 1.2609 1.7347 -0.3838 C 0 0 0 0 0 0 -0.1389 1.7613 -0.5359 C 0 0 0 0 0 0 -0.8894 2.8287 -0.0001 C 0 0 0 0 0 0 -0.2322 3.8690 0.6902 C 0 0 0 0 0 0 1.1678 3.8413 0.8423 C 0 0 0 0 0 0 -2.3971 2.8627 -0.1832 C 0 0 0 0 0 0 -2.7780 3.2003 -1.5447 N 0 0 0 0 0 0 -2.0899 3.9784 -2.4530 C 0 0 0 0 0 0 -2.6810 4.1429 -3.6062 N 0 0 0 0 0 0 -3.8722 3.4366 -3.4775 C 0 0 0 0 0 0 -3.9504 2.8456 -2.1871 C 0 0 0 0 0 0 -4.9741 2.0889 -1.6995 N 0 0 0 0 0 0 -5.9358 1.9559 -2.6050 C 0 0 0 0 0 0 -6.0046 2.4369 -3.8423 N 0 0 0 0 0 0 -4.9842 3.1936 -4.3267 C 0 0 0 0 0 0 -5.0448 3.6936 -5.5816 N 0 0 0 0 0 0 -6.2921 4.1813 -6.1554 C 0 0 0 0 0 0 -5.6340 2.9439 -6.6832 C 0 0 0 0 0 0 -7.0057 1.2171 -2.2063 N 0 0 0 0 0 0 2.9884 2.7532 0.4229 H 0 0 0 0 0 0 1.8333 0.9159 -0.7956 H 0 0 0 0 0 0 -0.6365 0.9631 -1.0687 H 0 0 0 0 0 0 -0.7971 4.6916 1.1049 H 0 0 0 0 0 0 1.6698 4.6378 1.3725 H 0 0 0 0 0 0 -2.8132 1.8856 0.0675 H 0 0 0 0 0 0 -2.8547 3.5853 0.4931 H 0 0 0 0 0 0 -1.1254 4.4195 -2.2362 H 0 0 0 0 0 0 -7.1961 4.0716 -5.5586 H 0 0 0 0 0 0 -6.2300 5.0920 -6.7471 H 0 0 0 0 0 0 -5.1179 3.0010 -7.6392 H 0 0 0 0 0 0 -6.0841 1.9801 -6.4511 H 0 0 0 0 0 0 -7.6915 0.9458 -2.8927 H 0 0 0 0 0 0 -6.9409 0.7014 -1.3429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01676880 > -25.3275 > 0.000153441 > 1 > ZINC01676880-1273 $$$$ ZINC01677173 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1976 1.9165 -0.0380 C 0 0 0 0 0 0 -0.0281 0.1111 -0.0701 S 0 0 0 0 0 0 0.8576 -0.2888 -1.5522 C 0 0 0 0 0 0 1.1181 -1.6197 -1.9288 C 0 0 0 0 0 0 1.8291 -1.7347 -3.1381 C 0 0 0 0 0 0 2.2255 -0.6757 -3.8668 N 0 0 0 0 0 0 1.9022 0.5030 -3.3838 C 0 0 0 0 0 0 1.2518 0.7752 -2.2748 N 0 0 0 0 0 0 2.2949 1.5734 -4.1192 N 0 0 0 0 0 0 2.2831 -3.3090 -3.8138 S 0 0 0 0 0 0 3.1312 -2.9756 -5.3819 C 0 0 0 0 0 0 0.6865 -2.7826 -1.1330 C 0 0 0 0 0 0 1.3894 -3.1572 0.0335 C 0 0 0 0 0 0 0.9779 -4.2678 0.7949 C 0 0 0 0 0 0 -0.1437 -5.0185 0.3967 C 0 0 0 0 0 0 -0.8515 -4.6549 -0.7639 C 0 0 0 0 0 0 -0.4380 -3.5434 -1.5227 C 0 0 0 0 0 0 0.7850 2.3880 -0.0256 H 0 0 0 0 0 0 -0.7352 2.2604 -0.9218 H 0 0 0 0 0 0 -0.7468 2.2297 0.8491 H 0 0 0 0 0 0 2.9749 1.4109 -4.8428 H 0 0 0 0 0 0 2.2603 2.4755 -3.6749 H 0 0 0 0 0 0 3.4313 -3.9093 -5.8562 H 0 0 0 0 0 0 2.4711 -2.4349 -6.0602 H 0 0 0 0 0 0 4.0207 -2.3699 -5.2087 H 0 0 0 0 0 0 2.2519 -2.5906 0.3536 H 0 0 0 0 0 0 1.5237 -4.5428 1.6855 H 0 0 0 0 0 0 -0.4603 -5.8711 0.9799 H 0 0 0 0 0 0 -1.7126 -5.2288 -1.0737 H 0 0 0 0 0 0 -0.9917 -3.2781 -2.4119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC01677173 > -126.419 > 8.63646e-05 > 1 > ZINC01677173-1274 $$$$ ZINC01678820 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.5071 2.8738 -2.4974 C 0 0 0 0 0 0 -4.0027 3.2469 -1.0883 C 0 0 1 0 0 0 -4.6164 4.1310 -1.2452 H 0 0 0 0 0 0 -4.9404 2.2114 -0.4688 C 0 0 0 0 0 0 -4.8227 0.8312 -0.7444 C 0 0 0 0 0 0 -5.7013 -0.0950 -0.1496 C 0 0 0 0 0 0 -6.7185 0.3291 0.7376 C 0 0 0 0 0 0 -6.8274 1.7129 1.0106 C 0 0 0 0 0 0 -5.9508 2.6405 0.4159 C 0 0 0 0 0 0 -7.5648 -0.5667 1.3114 N 0 0 0 0 0 0 -8.4136 -0.2342 2.4532 C 0 0 0 0 0 0 -7.7046 -1.9416 0.8378 C 0 0 0 0 0 0 -2.8314 3.5702 -0.1553 C 0 0 0 0 0 0 -1.9298 2.5331 0.1802 C 0 0 0 0 0 0 -0.8134 2.7789 0.9998 C 0 0 0 0 0 0 -0.5771 4.0732 1.4940 C 0 0 0 0 0 0 -1.4660 5.1138 1.1729 C 0 0 0 0 0 0 -2.5979 4.8756 0.3633 C 0 0 0 0 0 0 -3.4914 6.0086 0.0868 N 0 3 0 0 0 0 -2.9966 7.0049 -0.4279 O 0 0 0 0 0 0 -4.6685 5.9115 0.4164 O 0 5 0 0 0 0 0.4898 4.3117 2.2682 N 0 0 0 0 0 0 -4.3453 2.6671 -3.1635 H 0 0 0 0 0 0 -2.9380 3.6951 -2.9339 H 0 0 0 0 0 0 -2.8567 1.9999 -2.4951 H 0 0 0 0 0 0 -4.0573 0.4604 -1.4078 H 0 0 0 0 0 0 -5.5690 -1.1404 -0.3806 H 0 0 0 0 0 0 -7.5905 2.0902 1.6734 H 0 0 0 0 0 0 -6.0616 3.6899 0.6472 H 0 0 0 0 0 0 -9.2725 0.3557 2.1306 H 0 0 0 0 0 0 -8.7879 -1.1249 2.9593 H 0 0 0 0 0 0 -7.8580 0.3426 3.1939 H 0 0 0 0 0 0 -6.8607 -2.5471 1.1707 H 0 0 0 0 0 0 -8.6196 -2.4097 1.2027 H 0 0 0 0 0 0 -7.7439 -1.9738 -0.2519 H 0 0 0 0 0 0 -2.0913 1.5336 -0.1950 H 0 0 0 0 0 0 -0.1428 1.9658 1.2382 H 0 0 0 0 0 0 -1.2974 6.1125 1.5489 H 0 0 0 0 0 0 1.1197 3.5721 2.5453 H 0 0 0 0 0 0 0.6706 5.2227 2.6657 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 13 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 12 1 0 0 0 11 30 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 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01678820 > 2_S_13_4_1_3 > 10.323 > 5.08376e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC01678820-1275 $$$$ ZINC01682044 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1652 1.1677 0.0006 C 0 0 0 0 0 0 -0.8705 1.7695 1.2238 C 0 0 0 0 0 0 -2.2476 1.1549 1.4744 C 0 0 0 0 0 0 -3.4167 1.6364 0.8562 C 0 0 0 0 0 0 -4.6187 1.0982 1.1106 N 0 0 0 0 0 0 -4.6537 0.0977 1.9639 C 0 0 0 0 0 0 -3.6462 -0.4604 2.5943 N 0 0 0 0 0 0 -2.4342 0.0664 2.3570 C 0 0 0 0 0 0 -1.0894 -0.6552 3.1695 Cl 0 0 0 0 0 0 -5.8792 -0.4314 2.2151 N 0 0 0 0 0 0 -3.3474 2.6609 -0.0180 N 0 0 0 0 0 0 -4.2295 3.4593 -0.6521 C 0 0 0 0 0 0 -5.4214 2.9574 -1.2150 C 0 0 0 0 0 0 -6.3058 3.8174 -1.8915 C 0 0 0 0 0 0 -6.0096 5.1899 -2.0213 C 0 0 0 0 0 0 -4.8119 5.7000 -1.4669 C 0 0 0 0 0 0 -3.9297 4.8308 -0.7899 C 0 0 0 0 0 0 -4.4612 7.1725 -1.5882 C 0 0 0 0 0 0 -6.9825 6.0958 -2.7544 C 0 0 0 0 0 0 -0.0054 0.0958 0.1234 H 0 0 0 0 0 0 0.8112 1.6292 -0.1517 H 0 0 0 0 0 0 -0.7461 1.3156 -0.9107 H 0 0 0 0 0 0 -0.2404 1.6475 2.1050 H 0 0 0 0 0 0 -0.9649 2.8489 1.1037 H 0 0 0 0 0 0 -5.9101 -1.3265 2.6731 H 0 0 0 0 0 0 -6.6253 -0.1694 1.5932 H 0 0 0 0 0 0 -2.4089 3.0164 -0.0650 H 0 0 0 0 0 0 -5.6664 1.9087 -1.1327 H 0 0 0 0 0 0 -7.2146 3.4111 -2.3100 H 0 0 0 0 0 0 -3.0188 5.2275 -0.3669 H 0 0 0 0 0 0 -4.3835 7.4613 -2.6365 H 0 0 0 0 0 0 -5.2271 7.7868 -1.1144 H 0 0 0 0 0 0 -3.5088 7.3980 -1.1080 H 0 0 0 0 0 0 -6.4996 6.5581 -3.6154 H 0 0 0 0 0 0 -7.8486 5.5407 -3.1153 H 0 0 0 0 0 0 -7.3432 6.8834 -2.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01682044 > -133.699 > 0.000110701 > 1 > ZINC01682044-1276 $$$$ ZINC01683226 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1289 0.9671 -0.1391 C 0 0 0 0 0 0 1.3310 1.6990 -0.1977 C 0 0 0 0 0 0 1.3008 3.1065 -0.1815 C 0 0 0 0 0 0 0.0634 3.7764 -0.1063 C 0 0 0 0 0 0 -1.1455 3.0526 -0.0471 C 0 0 0 0 0 0 -1.1078 1.6389 -0.0640 C 0 0 0 0 0 0 -2.3853 3.8467 0.0295 C 0 0 0 0 0 0 -2.3754 5.2032 0.0503 C 0 0 0 0 0 0 -1.0983 5.9386 -0.0158 C 0 0 0 0 0 0 -0.9948 7.1627 -0.0040 O 0 0 0 0 0 0 0.0171 5.1897 -0.0896 N 0 0 0 0 0 0 0.8848 5.6984 -0.1326 H 0 0 0 0 0 0 -3.6631 6.0208 0.1140 C 0 0 0 0 0 0 -4.0917 6.3237 1.5589 C 0 0 0 0 0 0 -5.3975 7.1329 1.6252 C 0 0 0 0 0 0 -5.8094 7.5497 3.0518 C 0 0 0 0 0 0 -6.1992 6.3425 3.9333 C 0 0 0 0 0 0 -6.6354 6.7799 5.3414 C 0 0 0 0 0 0 -7.7849 7.7964 5.2807 C 0 0 0 0 0 0 -7.4015 9.0054 4.4151 C 0 0 0 0 0 0 -6.9699 8.5652 3.0070 C 0 0 0 0 0 0 -3.5289 3.1447 0.0852 O 0 0 0 0 0 0 0.1562 -0.1133 -0.1519 H 0 0 0 0 0 0 2.2772 1.1801 -0.2553 H 0 0 0 0 0 0 2.2272 3.6606 -0.2269 H 0 0 0 0 0 0 -2.0110 1.0503 -0.0205 H 0 0 0 0 0 0 -3.5357 6.9496 -0.4443 H 0 0 0 0 0 0 -4.4594 5.4814 -0.3994 H 0 0 0 0 0 0 -4.2069 5.3819 2.0954 H 0 0 0 0 0 0 -3.2965 6.8746 2.0634 H 0 0 0 0 0 0 -5.2704 8.0319 1.0203 H 0 0 0 0 0 0 -6.2049 6.5679 1.1573 H 0 0 0 0 0 0 -4.9551 8.0471 3.5144 H 0 0 0 0 0 0 -7.0073 5.7845 3.4582 H 0 0 0 0 0 0 -5.3621 5.6510 4.0262 H 0 0 0 0 0 0 -5.7858 7.2192 5.8662 H 0 0 0 0 0 0 -6.9395 5.9091 5.9233 H 0 0 0 0 0 0 -8.0461 8.1254 6.2871 H 0 0 0 0 0 0 -8.6759 7.3189 4.8705 H 0 0 0 0 0 0 -6.5888 9.5554 4.8916 H 0 0 0 0 0 0 -8.2427 9.6961 4.3472 H 0 0 0 0 0 0 -6.6762 9.4427 2.4294 H 0 0 0 0 0 0 -7.8230 8.1275 2.4864 H 0 0 0 0 0 0 -3.3008 2.2299 0.0696 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 22 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 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01683226 > 20.7198 > 9.9473e-05 > 1 > ZINC01683226-1277 $$$$ ZINC01683226 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1482 0.9991 -0.1998 C 0 0 0 0 0 0 1.3373 1.7491 -0.2091 C 0 0 0 0 0 0 1.2773 3.1537 -0.1497 C 0 0 0 0 0 0 0.0451 3.8340 -0.0807 C 0 0 0 0 0 0 -1.1538 3.0682 -0.0720 C 0 0 0 0 0 0 -1.0959 1.6546 -0.1315 C 0 0 0 0 0 0 -2.3855 3.7580 -0.0037 C 0 0 0 0 0 0 -2.3801 5.1689 0.0498 C 0 0 0 0 0 0 -1.1321 5.8271 0.0427 C 0 0 0 0 0 0 -1.0828 7.1838 0.1207 O 0 0 0 0 0 0 0.0399 5.1788 -0.0224 N 0 0 0 0 0 0 -1.9388 7.5433 0.2795 H 0 0 0 0 0 0 -3.6862 5.9549 0.1101 C 0 0 0 0 0 0 -4.1015 6.2854 1.5519 C 0 0 0 0 0 0 -5.4050 7.0987 1.6139 C 0 0 0 0 0 0 -5.8024 7.5454 3.0356 C 0 0 0 0 0 0 -6.1800 6.3565 3.9468 C 0 0 0 0 0 0 -6.6018 6.8232 5.3498 C 0 0 0 0 0 0 -7.7540 7.8360 5.2800 C 0 0 0 0 0 0 -7.3831 9.0267 4.3843 C 0 0 0 0 0 0 -6.9661 8.5570 2.9814 C 0 0 0 0 0 0 -3.5760 3.0800 0.0163 O 0 0 0 0 0 0 0.1933 -0.0813 -0.2459 H 0 0 0 0 0 0 2.2948 1.2502 -0.2616 H 0 0 0 0 0 0 2.1860 3.7363 -0.1559 H 0 0 0 0 0 0 -1.9903 1.0533 -0.1275 H 0 0 0 0 0 0 -3.5904 6.8668 -0.4797 H 0 0 0 0 0 0 -4.4789 5.3878 -0.3793 H 0 0 0 0 0 0 -4.2192 5.3510 2.1014 H 0 0 0 0 0 0 -3.3045 6.8379 2.0509 H 0 0 0 0 0 0 -5.2871 7.9849 0.9888 H 0 0 0 0 0 0 -6.2177 6.5234 1.1677 H 0 0 0 0 0 0 -4.9454 8.0545 3.4800 H 0 0 0 0 0 0 -6.9923 5.7867 3.4933 H 0 0 0 0 0 0 -5.3409 5.6682 4.0462 H 0 0 0 0 0 0 -5.7477 7.2748 5.8565 H 0 0 0 0 0 0 -6.8981 5.9645 5.9534 H 0 0 0 0 0 0 -8.0046 8.1861 6.2820 H 0 0 0 0 0 0 -8.6487 7.3480 4.8906 H 0 0 0 0 0 0 -6.5670 9.5890 4.8404 H 0 0 0 0 0 0 -8.2270 9.7137 4.3110 H 0 0 0 0 0 0 -6.6823 9.4229 2.3818 H 0 0 0 0 0 0 -7.8242 8.1059 2.4808 H 0 0 0 0 0 0 -3.4666 2.1440 -0.0078 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 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 22 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 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01683226 > -19.6067 > 8.86062e-05 > 1 > ZINC01683226-1278 $$$$ ZINC01690791 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4232 0.9571 -2.7848 C 0 0 0 0 0 0 0.0885 1.5970 -1.4506 C 0 0 0 0 0 0 -1.0416 2.4332 -1.3386 C 0 0 0 0 0 0 -1.3801 3.0535 -0.1126 C 0 0 0 0 0 0 -0.5557 2.8070 1.0126 C 0 0 0 0 0 0 0.5719 1.9709 0.9084 C 0 0 0 0 0 0 0.8967 1.3674 -0.3182 C 0 0 0 0 0 0 1.9946 0.5634 -0.3963 O 0 0 0 0 0 0 -2.6296 3.9566 -0.0521 C 0 0 0 0 0 0 -2.8370 4.6642 1.3103 C 0 0 0 0 0 0 -3.5660 3.6802 2.2414 C 0 0 0 0 0 0 -4.0869 2.5585 1.3376 C 0 0 0 0 0 0 -3.8980 3.0763 -0.0902 C 0 0 0 0 0 0 -2.5550 4.9989 -1.1808 C 0 0 0 0 0 0 -3.3836 4.9337 -2.3267 C 0 0 0 0 0 0 -3.2781 5.9017 -3.3437 C 0 0 0 0 0 0 -2.3380 6.9438 -3.2352 C 0 0 0 0 0 0 -1.4957 7.0141 -2.1070 C 0 0 0 0 0 0 -1.6064 6.0429 -1.0909 C 0 0 0 0 0 0 -0.4706 8.1251 -1.9871 C 0 0 0 0 0 0 -2.2397 7.8796 -4.2234 O 0 0 0 0 0 0 0.4164 -0.1296 -2.6974 H 0 0 0 0 0 0 -0.2997 1.2370 -3.5514 H 0 0 0 0 0 0 1.4092 1.2776 -3.1220 H 0 0 0 0 0 0 -1.6586 2.6099 -2.2071 H 0 0 0 0 0 0 -0.7671 3.2435 1.9748 H 0 0 0 0 0 0 1.1915 1.7916 1.7748 H 0 0 0 0 0 0 2.1325 0.2263 -1.2665 H 0 0 0 0 0 0 -1.9322 5.0967 1.7368 H 0 0 0 0 0 0 -3.5152 5.5056 1.1564 H 0 0 0 0 0 0 -4.3818 4.1805 2.7649 H 0 0 0 0 0 0 -2.8953 3.2764 3.0004 H 0 0 0 0 0 0 -5.1240 2.2969 1.5502 H 0 0 0 0 0 0 -3.4851 1.6598 1.4827 H 0 0 0 0 0 0 -4.7692 3.6920 -0.3186 H 0 0 0 0 0 0 -3.8577 2.2807 -0.8349 H 0 0 0 0 0 0 -4.1045 4.1405 -2.4493 H 0 0 0 0 0 0 -3.9237 5.8312 -4.2062 H 0 0 0 0 0 0 -0.9500 6.0909 -0.2345 H 0 0 0 0 0 0 0.2206 8.0880 -2.8294 H 0 0 0 0 0 0 -0.9675 9.0953 -1.9968 H 0 0 0 0 0 0 0.1068 8.0441 -1.0664 H 0 0 0 0 0 0 -2.8487 7.7438 -4.9313 H 0 0 0 0 0 0 1 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 9 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 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 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 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 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC01690791 > 13.5979 > 5.81352e-05 > 1 > ZINC01690791-1279 $$$$ ZINC01696129 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9676 -1.8972 7.2228 C 0 0 0 0 0 0 0.4360 -2.6643 6.1525 O 0 0 0 0 0 0 -0.1227 -1.9925 5.0879 C 0 0 0 0 0 0 -0.6608 -2.7765 4.0500 C 0 0 0 0 0 0 -1.2536 -2.1753 2.9238 C 0 0 0 0 0 0 -1.3167 -0.7723 2.8116 C 0 0 0 0 0 0 -0.7788 0.0191 3.8503 C 0 0 0 0 0 0 -0.1883 -0.5824 4.9781 C 0 0 0 0 0 0 -1.8941 -0.2498 1.7095 N 0 0 0 0 0 0 -2.0862 1.1404 1.2752 C 0 0 1 0 0 0 -0.6922 1.7513 0.9254 C 0 0 0 0 0 0 0.0440 1.0112 -0.2082 C 0 0 0 0 0 0 -0.7971 1.0300 -1.4933 C 0 0 0 0 0 0 -2.2088 0.4638 -1.2627 C 0 0 0 0 0 0 -2.8982 1.0999 -0.0504 C 0 0 0 0 0 0 -4.0659 1.4748 -0.1394 O 0 0 0 0 0 0 -2.8531 1.9566 2.3464 C 0 0 0 0 0 0 -2.5344 3.3050 2.6515 C 0 0 0 0 0 0 -3.2498 4.0124 3.6376 C 0 0 0 0 0 0 -4.2989 3.3890 4.3359 C 0 0 0 0 0 0 -4.6342 2.0556 4.0435 C 0 0 0 0 0 0 -3.9187 1.3500 3.0577 C 0 0 0 0 0 0 1.7874 -1.2604 6.8880 H 0 0 0 0 0 0 0.1991 -1.2816 7.6923 H 0 0 0 0 0 0 1.3626 -2.5687 7.9851 H 0 0 0 0 0 0 -0.6182 -3.8531 4.1214 H 0 0 0 0 0 0 -1.6550 -2.8093 2.1474 H 0 0 0 0 0 0 -0.8220 1.0960 3.8113 H 0 0 0 0 0 0 0.2031 0.0647 5.7471 H 0 0 0 0 0 0 -2.3997 -0.9041 1.1321 H 0 0 0 0 0 0 -0.0522 1.7917 1.8055 H 0 0 0 0 0 0 -0.8072 2.7816 0.5899 H 0 0 0 0 0 0 0.2592 -0.0162 0.0892 H 0 0 0 0 0 0 1.0101 1.4828 -0.3917 H 0 0 0 0 0 0 -0.8745 2.0523 -1.8672 H 0 0 0 0 0 0 -0.2939 0.4581 -2.2736 H 0 0 0 0 0 0 -2.8281 0.6171 -2.1464 H 0 0 0 0 0 0 -2.1552 -0.6112 -1.0949 H 0 0 0 0 0 0 -1.7422 3.8307 2.1451 H 0 0 0 0 0 0 -2.9940 5.0389 3.8566 H 0 0 0 0 0 0 -4.8486 3.9332 5.0900 H 0 0 0 0 0 0 -5.4428 1.5719 4.5718 H 0 0 0 0 0 0 -4.1953 0.3283 2.8436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 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 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC01696129 > 10_R_9_15_17_11 > 21.5364 > 8.59557e-05 > 1 > 10_R_9_15_17_11 > 10_R_9_15_17_11 > ZINC01696129-1280 $$$$ ZINC01699583 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.8406 -2.2146 -0.0724 C 0 0 0 0 0 0 1.0088 -0.7103 -0.0120 C 0 0 0 0 0 0 -0.1181 0.1221 0.1142 C 0 0 0 0 0 0 0.0071 1.5341 0.1673 C 0 0 0 0 0 0 1.3126 2.1092 0.0806 C 0 0 0 0 0 0 2.4452 1.2605 -0.0191 C 0 0 0 0 0 0 2.2884 -0.1358 -0.0797 C 0 0 0 0 0 0 3.7208 1.7635 -0.0772 O 0 0 0 0 0 0 4.3211 2.1874 1.0890 C 0 0 0 0 0 0 4.1044 1.5391 2.3276 C 0 0 0 0 0 0 4.7450 1.9982 3.4949 C 0 0 0 0 0 0 5.6120 3.1055 3.4323 C 0 0 0 0 0 0 5.8406 3.7516 2.2026 C 0 0 0 0 0 0 5.1995 3.2932 1.0349 C 0 0 0 0 0 0 5.4240 3.9072 -0.1354 N 0 0 0 0 0 0 1.5314 3.6205 0.0740 C 0 0 0 0 0 0 -1.2396 2.3577 0.3274 C 0 0 0 0 0 0 -1.2676 3.5157 0.7473 O 0 0 0 0 0 0 -2.3548 1.6937 -0.0368 O 0 0 0 0 0 0 -3.6110 2.3423 0.0549 C 0 0 0 0 0 0 0.5681 -2.5217 -1.0823 H 0 0 0 0 0 0 1.7632 -2.7257 0.2043 H 0 0 0 0 0 0 0.0568 -2.5431 0.6107 H 0 0 0 0 0 0 -1.0907 -0.3447 0.1789 H 0 0 0 0 0 0 3.1644 -0.7610 -0.1725 H 0 0 0 0 0 0 3.4432 0.6880 2.3896 H 0 0 0 0 0 0 4.5693 1.5003 4.4374 H 0 0 0 0 0 0 6.1023 3.4604 4.3270 H 0 0 0 0 0 0 6.5061 4.6014 2.1663 H 0 0 0 0 0 0 5.0945 3.4268 -0.9620 H 0 0 0 0 0 0 6.2631 4.4525 -0.2574 H 0 0 0 0 0 0 1.3871 4.0287 1.0745 H 0 0 0 0 0 0 2.5318 3.8967 -0.2551 H 0 0 0 0 0 0 0.8415 4.1147 -0.6095 H 0 0 0 0 0 0 -3.8221 2.6361 1.0840 H 0 0 0 0 0 0 -3.6344 3.2337 -0.5733 H 0 0 0 0 0 0 -4.4018 1.6700 -0.2772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01699583 > 8.58594 > 0.000120827 > 1 > ZINC01699583-1281 $$$$ ZINC01704165 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4756 1.7755 -0.0020 C 0 0 0 0 0 0 -0.0105 1.4073 0.0111 C 0 0 0 0 0 0 -0.1408 -0.0035 0.0040 O 0 0 0 0 0 0 -1.3701 -0.5549 0.0131 C 0 0 0 0 0 0 -2.4103 0.1062 0.0273 O 0 0 0 0 0 0 -1.3418 -2.0466 0.0040 C 0 0 0 0 0 0 -0.1173 -2.7721 -0.0123 C 0 0 0 0 0 0 -0.1064 -4.1850 -0.0208 C 0 0 0 0 0 0 -1.3356 -4.8647 -0.0127 C 0 0 0 0 0 0 -2.5429 -4.1608 0.0034 C 0 0 0 0 0 0 -2.5695 -2.7552 0.0119 C 0 0 0 0 0 0 -3.7367 -5.1000 0.0096 C 0 0 0 0 0 0 -3.0279 -6.4430 -0.0053 C 0 0 0 0 0 0 -1.6377 -6.2898 -0.0181 C 0 0 0 0 0 0 -0.7890 -7.4101 -0.0330 C 0 0 0 0 0 0 -1.3727 -8.6963 -0.0348 C 0 0 0 0 0 0 -2.7801 -8.8495 -0.0219 C 0 0 0 0 0 0 -3.6235 -7.7163 -0.0069 C 0 0 0 0 0 0 -3.3158 -10.0767 -0.0239 N 0 0 0 0 0 0 1.9868 1.3723 0.8725 H 0 0 0 0 0 0 1.9687 1.3828 -0.8914 H 0 0 0 0 0 0 1.6068 2.8576 0.0031 H 0 0 0 0 0 0 -0.5111 1.8299 -0.8614 H 0 0 0 0 0 0 -0.4931 1.8195 0.8986 H 0 0 0 0 0 0 0.8295 -2.2517 -0.0186 H 0 0 0 0 0 0 0.8250 -4.7313 -0.0331 H 0 0 0 0 0 0 -3.5133 -2.2280 0.0243 H 0 0 0 0 0 0 -4.3551 -4.9647 -0.8779 H 0 0 0 0 0 0 -4.3375 -4.9752 0.9106 H 0 0 0 0 0 0 0.2836 -7.2903 -0.0428 H 0 0 0 0 0 0 -0.7285 -9.5629 -0.0462 H 0 0 0 0 0 0 -4.6989 -7.8142 0.0031 H 0 0 0 0 0 0 -4.3150 -10.2198 -0.0173 H 0 0 0 0 0 0 -2.7411 -10.9065 -0.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01704165 > 19.5929 > 0.000198825 > 1 > ZINC01704165-1282 $$$$ ZINC01708605 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.8985 7.3087 -2.6078 C 0 0 0 0 0 0 -7.6794 5.9663 -3.3196 C 0 0 2 0 0 0 -7.4079 6.1744 -4.3554 H 0 0 0 0 0 0 -8.9653 5.1138 -3.3203 C 0 0 0 0 0 0 -8.6815 3.6641 -3.7362 C 0 0 0 0 0 0 -7.6883 2.9989 -2.7686 C 0 0 0 0 0 0 -6.4915 3.8878 -2.4711 C 0 0 0 0 0 0 -6.4967 5.2123 -2.7272 C 0 0 0 0 0 0 -5.4066 3.1949 -1.9312 N 0 0 0 0 0 0 -4.2452 3.8183 -1.6098 N 0 0 0 0 0 0 -3.3457 3.0283 -1.1207 C 0 0 0 0 0 0 -3.4051 1.5885 -0.8714 C 0 0 0 0 0 0 -2.3427 0.9362 -0.3467 C 0 0 0 0 0 0 -1.0938 1.6362 -0.0067 C 0 0 0 0 0 0 0.0235 0.9753 0.5403 C 0 0 0 0 0 0 1.1896 1.7069 0.8430 C 0 0 0 0 0 0 1.2380 3.0948 0.5995 C 0 0 0 0 0 0 0.1215 3.7584 0.0523 C 0 0 0 0 0 0 -1.0441 3.0261 -0.2501 C 0 0 0 0 0 0 -2.1382 3.6126 -0.7744 N 0 0 0 0 0 0 -2.0610 4.6033 -0.9317 H 0 0 0 0 0 0 -7.0076 7.9350 -2.6641 H 0 0 0 0 0 0 -8.7196 7.8648 -3.0612 H 0 0 0 0 0 0 -8.1357 7.1638 -1.5532 H 0 0 0 0 0 0 -9.4103 5.1131 -2.3240 H 0 0 0 0 0 0 -9.7062 5.5581 -3.9862 H 0 0 0 0 0 0 -9.6083 3.0909 -3.7715 H 0 0 0 0 0 0 -8.2703 3.6523 -4.7466 H 0 0 0 0 0 0 -7.3616 2.0384 -3.1689 H 0 0 0 0 0 0 -8.1916 2.7952 -1.8226 H 0 0 0 0 0 0 -5.6159 5.8019 -2.5188 H 0 0 0 0 0 0 -5.4556 2.1974 -1.7620 H 0 0 0 0 0 0 -4.2791 0.9955 -1.0898 H 0 0 0 0 0 0 -2.3910 -0.1266 -0.1644 H 0 0 0 0 0 0 -0.0097 -0.0877 0.7282 H 0 0 0 0 0 0 2.0481 1.2025 1.2627 H 0 0 0 0 0 0 2.1340 3.6516 0.8331 H 0 0 0 0 0 0 0.1715 4.8219 -0.1294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 20 1 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 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC01708605 > 2_R_8_4_1_3 > -3.69723 > 8.28822e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC01708605-1283 $$$$ ZINC01716556 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.3841 -6.4471 0.0843 C 0 0 0 0 0 0 -3.9698 -6.2612 0.1270 C 0 0 0 0 0 0 -3.5889 -4.9544 -0.0400 C 0 0 0 0 0 0 -4.9846 -3.9197 -0.2717 S 0 0 0 0 0 0 -6.0687 -5.2773 -0.1216 C 0 0 0 0 0 0 -2.2324 -4.3616 -0.0691 C 0 0 0 0 0 0 -1.2455 -5.0955 -0.1131 O 0 0 0 0 0 0 -2.1514 -3.0226 -0.0106 N 0 0 0 0 0 0 -0.9885 -2.3282 -0.0185 N 0 0 0 0 0 0 -1.0662 -1.0466 0.0345 C 0 0 0 0 0 0 0.1286 -0.1879 0.0334 C 0 0 0 0 0 0 1.4387 -0.7393 -0.0122 C 0 0 0 0 0 0 2.5800 0.0938 -0.0129 C 0 0 0 0 0 0 2.3848 1.4826 0.0368 C 0 0 0 0 0 0 1.1098 2.0291 0.0753 C 0 0 0 0 0 0 -0.0381 1.2180 0.0763 C 0 0 0 0 0 0 1.1810 3.5297 0.0949 C 0 0 0 0 0 0 2.7044 3.7653 -0.0149 C 0 0 0 0 0 0 3.3170 2.4395 0.0383 N 0 0 0 0 0 0 -5.8392 -7.4205 0.2022 H 0 0 0 0 0 0 -3.2759 -7.0764 0.2761 H 0 0 0 0 0 0 -7.1370 -5.1305 -0.1990 H 0 0 0 0 0 0 -2.9994 -2.4809 0.0394 H 0 0 0 0 0 0 -2.0408 -0.5579 0.0821 H 0 0 0 0 0 0 1.5761 -1.8110 -0.0459 H 0 0 0 0 0 0 3.5716 -0.3324 -0.0446 H 0 0 0 0 0 0 -1.0199 1.6666 0.1060 H 0 0 0 0 0 0 0.7774 3.9156 1.0314 H 0 0 0 0 0 0 0.6345 3.9648 -0.7421 H 0 0 0 0 0 0 3.0710 4.3941 0.7977 H 0 0 0 0 0 0 2.9576 4.2487 -0.9595 H 0 0 0 0 0 0 4.2286 2.2669 -0.3626 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01716556 > 32.3582 > 0.000101813 > 1 > ZINC01716556-1284 $$$$ ZINC01739317 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.5621 3.3963 -0.7755 C 0 0 0 0 0 0 -3.4025 2.5933 -0.4188 N 0 0 0 0 0 0 -3.3644 1.2844 -0.0861 C 0 0 0 0 0 0 -4.5669 0.5390 -0.0730 C 0 0 0 0 0 0 -4.5726 -0.8215 0.2818 C 0 0 0 0 0 0 -3.3724 -1.4587 0.6347 C 0 0 0 0 0 0 -2.1672 -0.7338 0.6193 C 0 0 0 0 0 0 -2.1378 0.6333 0.2470 C 0 0 0 0 0 0 -0.8081 1.3495 0.2431 C 0 0 0 0 0 0 -0.6870 2.5221 0.6080 O 0 0 0 0 0 0 0.2275 0.6476 -0.2378 N 0 0 0 0 0 0 1.4943 1.2147 -0.3141 N 0 0 0 0 0 0 2.6311 0.4551 -0.5196 C 0 0 0 0 0 0 3.8963 0.9119 -0.4955 C 0 0 0 0 0 0 4.2749 2.3609 -0.2185 C 0 0 0 0 0 0 5.2976 2.4540 0.9264 C 0 0 0 0 0 0 6.5228 1.5622 0.6644 C 0 0 0 0 0 0 6.1049 0.1040 0.4118 C 0 0 0 0 0 0 5.0871 -0.0001 -0.7364 C 0 0 0 0 0 0 -4.2598 4.4230 -0.9848 H 0 0 0 0 0 0 -5.0501 2.9987 -1.6663 H 0 0 0 0 0 0 -5.2854 3.4163 0.0409 H 0 0 0 0 0 0 -2.5470 3.1086 -0.2214 H 0 0 0 0 0 0 -5.5072 1.0031 -0.3291 H 0 0 0 0 0 0 -5.5023 -1.3712 0.2911 H 0 0 0 0 0 0 -3.3774 -2.5009 0.9211 H 0 0 0 0 0 0 -1.2586 -1.2404 0.9104 H 0 0 0 0 0 0 0.1215 -0.2856 -0.6046 H 0 0 0 0 0 0 1.5531 2.1845 -0.0183 H 0 0 0 0 0 0 2.4300 -0.5871 -0.7254 H 0 0 0 0 0 0 4.7042 2.7792 -1.1297 H 0 0 0 0 0 0 3.4016 2.9684 0.0168 H 0 0 0 0 0 0 4.8224 2.1536 1.8614 H 0 0 0 0 0 0 5.6124 3.4895 1.0605 H 0 0 0 0 0 0 7.2075 1.6120 1.5119 H 0 0 0 0 0 0 7.0729 1.9403 -0.1985 H 0 0 0 0 0 0 5.6690 -0.3117 1.3214 H 0 0 0 0 0 0 6.9832 -0.5020 0.1866 H 0 0 0 0 0 0 4.7606 -1.0336 -0.8575 H 0 0 0 0 0 0 5.5578 0.2916 -1.6760 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC01739317 > 35.7603 > 8.56995e-05 > 1 > ZINC01739317-1285 $$$$ ZINC01742864 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.2591 2.4004 0.2114 C 0 0 0 0 0 0 5.7633 2.4498 0.2674 C 0 0 0 0 0 0 4.9933 3.5780 0.4035 C 0 0 0 0 0 0 3.6591 3.2074 0.4184 N 0 0 0 0 0 0 2.9073 3.8634 0.5488 H 0 0 0 0 0 0 3.5240 1.8387 0.2855 C 0 0 0 0 0 0 4.8546 1.3354 0.1921 C 0 0 0 0 0 0 5.0088 -0.0631 0.0532 C 0 0 0 0 0 0 3.8890 -0.9183 0.0079 C 0 0 0 0 0 0 2.5853 -0.3938 0.0992 C 0 0 0 0 0 0 2.3932 0.9994 0.2434 C 0 0 0 0 0 0 1.1107 1.6123 0.3040 N 0 0 0 0 0 0 -0.0691 1.0786 0.6648 C 0 0 0 0 0 0 -0.2089 -0.0679 1.0857 O 0 0 0 0 0 0 -1.2401 1.9825 0.6162 C 0 0 0 0 0 0 -2.4713 1.8549 1.2063 C 0 0 0 0 0 0 -3.3549 2.9352 0.9083 C 0 0 0 0 0 0 -2.7894 3.8733 0.0838 C 0 0 0 0 0 0 -1.1560 3.4429 -0.3494 S 0 0 0 0 0 0 5.4188 5.0032 0.5329 C 0 0 0 0 0 0 7.7058 3.0773 0.9397 H 0 0 0 0 0 0 7.6335 1.3994 0.4256 H 0 0 0 0 0 0 7.6234 2.6853 -0.7756 H 0 0 0 0 0 0 6.0026 -0.4778 -0.0193 H 0 0 0 0 0 0 4.0272 -1.9849 -0.1001 H 0 0 0 0 0 0 1.7469 -1.0741 0.0482 H 0 0 0 0 0 0 1.0784 2.5892 0.0681 H 0 0 0 0 0 0 -2.7549 1.0228 1.8353 H 0 0 0 0 0 0 -4.3608 2.9798 1.3017 H 0 0 0 0 0 0 -3.2323 4.7813 -0.3013 H 0 0 0 0 0 0 5.7302 5.2208 1.5548 H 0 0 0 0 0 0 6.2616 5.2165 -0.1253 H 0 0 0 0 0 0 4.6123 5.6881 0.2706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01742864 > 9.59222 > 0.000171774 > 1 > ZINC01742864-1286 $$$$ ZINC01744290 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.2753 1.7394 1.3386 C 0 0 0 0 0 0 0.1569 1.5107 0.2535 S 0 0 0 0 0 0 0.4935 0.0827 0.2259 O 0 0 0 0 0 0 1.1601 2.5365 0.5688 O 0 0 0 0 0 0 -0.5671 1.8957 -1.2198 O 0 0 0 0 0 0 -0.4344 3.2488 -1.6167 C 0 0 0 0 0 0 -1.2655 3.4958 -2.8860 C 0 0 2 0 0 0 -2.2904 3.1813 -2.6818 H 0 0 0 0 0 0 -0.7599 2.6396 -4.0775 C 0 0 0 0 0 0 -1.6019 2.8232 -5.3568 C 0 0 0 0 0 0 -1.9671 4.2544 -5.5537 C 0 0 0 0 0 0 -1.8519 5.2417 -4.6163 C 0 0 0 0 0 0 -2.3267 6.4528 -5.2277 C 0 0 0 0 0 0 -2.4635 7.7963 -4.8077 C 0 0 0 0 0 0 -2.9830 8.7820 -5.6729 C 0 0 0 0 0 0 -3.3785 8.4430 -6.9816 C 0 0 0 0 0 0 -3.2545 7.1141 -7.4286 C 0 0 0 0 0 0 -2.7350 6.1386 -6.5594 C 0 0 0 0 0 0 -2.5018 4.7854 -6.7134 N 0 0 0 0 0 0 -2.6841 4.2452 -7.5446 H 0 0 0 0 0 0 -1.3144 5.0054 -3.2372 C 0 0 0 0 0 0 -0.9690 1.4877 2.3506 H 0 0 0 0 0 0 -1.5952 2.7757 1.2854 H 0 0 0 0 0 0 -2.0639 1.0702 1.0050 H 0 0 0 0 0 0 -0.7704 3.9005 -0.8092 H 0 0 0 0 0 0 0.6179 3.4757 -1.7970 H 0 0 0 0 0 0 0.2674 2.9350 -4.2949 H 0 0 0 0 0 0 -0.7206 1.5822 -3.8134 H 0 0 0 0 0 0 -2.5155 2.2335 -5.2737 H 0 0 0 0 0 0 -1.0587 2.4408 -6.2216 H 0 0 0 0 0 0 -2.1620 8.0651 -3.8071 H 0 0 0 0 0 0 -3.0777 9.8033 -5.3308 H 0 0 0 0 0 0 -3.7756 9.2026 -7.6406 H 0 0 0 0 0 0 -3.5557 6.8496 -8.4305 H 0 0 0 0 0 0 -1.9129 5.5410 -2.4996 H 0 0 0 0 0 0 -0.3100 5.4264 -3.1767 H 0 0 0 0 0 0 1 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 21 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 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01744290 > 7_R_6_21_9_8 > -44.6761 > 8.50807e-05 > 1 > 7_R_6_21_9_8 > 7_R_6_21_9_8 > ZINC01744290-1287 $$$$ ZINC01754793 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.8193 0.2757 7.4347 C 0 0 0 0 0 0 7.4702 -0.2766 6.0462 C 0 0 0 0 0 0 5.9556 -0.1889 5.7721 C 0 0 0 0 0 0 5.6011 -0.7293 4.3745 C 0 0 0 0 0 0 6.3965 -0.0062 3.2655 C 0 0 0 0 0 0 7.9132 -0.1006 3.5430 C 0 0 0 0 0 0 8.2697 0.4403 4.9399 C 0 0 0 0 0 0 6.0299 -0.5100 1.8745 C 0 0 0 0 0 0 6.2564 -1.6552 1.4791 O 0 0 0 0 0 0 5.4593 0.4892 1.1888 N 0 0 0 0 0 0 5.4509 1.6221 1.9162 C 0 0 0 0 0 0 5.0595 2.7298 1.5571 O 0 0 0 0 0 0 5.9702 1.3705 3.1204 N 0 0 0 0 0 0 5.0172 0.3881 -0.2093 C 0 0 0 0 0 0 3.7565 -0.3515 -0.2997 N 0 0 0 0 0 0 2.5004 0.0943 -0.1015 C 0 0 0 0 0 0 1.4462 -0.8424 -0.0978 C 0 0 0 0 0 0 0.1182 -0.4229 0.1137 C 0 0 0 0 0 0 -0.1661 0.9398 0.3229 C 0 0 0 0 0 0 0.8807 1.8808 0.3181 C 0 0 0 0 0 0 2.2083 1.4611 0.1058 C 0 0 0 0 0 0 7.2827 -0.2610 8.2179 H 0 0 0 0 0 0 8.8852 0.1749 7.6419 H 0 0 0 0 0 0 7.5628 1.3321 7.5209 H 0 0 0 0 0 0 7.7522 -1.3311 6.0334 H 0 0 0 0 0 0 5.6187 0.8444 5.8642 H 0 0 0 0 0 0 5.4081 -0.7546 6.5273 H 0 0 0 0 0 0 4.5274 -0.6373 4.2009 H 0 0 0 0 0 0 5.8187 -1.7985 4.3377 H 0 0 0 0 0 0 8.2301 -1.1430 3.4716 H 0 0 0 0 0 0 8.4795 0.4363 2.7801 H 0 0 0 0 0 0 8.0808 1.5138 4.9795 H 0 0 0 0 0 0 9.3391 0.3141 5.1139 H 0 0 0 0 0 0 6.0697 2.0688 3.8383 H 0 0 0 0 0 0 5.7749 -0.1441 -0.7874 H 0 0 0 0 0 0 4.9270 1.3705 -0.6763 H 0 0 0 0 0 0 3.8594 -1.3505 -0.4272 H 0 0 0 0 0 0 1.6452 -1.8922 -0.2553 H 0 0 0 0 0 0 -0.6819 -1.1483 0.1150 H 0 0 0 0 0 0 -1.1844 1.2631 0.4848 H 0 0 0 0 0 0 0.6691 2.9281 0.4760 H 0 0 0 0 0 0 2.9885 2.2063 0.1038 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 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 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC01754793 > 33.4382 > 9.19106e-05 > 1 > ZINC01754793-1288 $$$$ ZINC01757351 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -8.6636 -0.7450 0.4657 C 0 0 0 0 0 0 -7.2858 -0.1027 0.4529 C 0 0 0 0 0 0 -7.2129 1.2972 0.3449 C 0 0 0 0 0 0 -5.9704 1.9430 0.3219 C 0 0 0 0 0 0 -4.7778 1.2013 0.3877 C 0 0 0 0 0 0 -4.8185 -0.2224 0.4950 C 0 0 0 0 0 0 -6.0944 -0.8719 0.5491 C 0 0 0 0 0 0 -6.1999 -2.3884 0.7323 C 0 0 0 0 0 0 -3.5328 -0.9844 0.5599 C 0 0 0 0 0 0 -3.3055 -2.1294 0.0514 N 0 0 0 0 0 0 -2.0309 -2.6694 0.2329 C 0 0 0 0 0 0 -1.1170 -2.6022 -0.8406 C 0 0 0 0 0 0 0.1777 -3.1412 -0.7169 C 0 0 0 0 0 0 0.5691 -3.7610 0.4840 C 0 0 0 0 0 0 -0.3388 -3.8485 1.5563 C 0 0 0 0 0 0 -1.6383 -3.3146 1.4368 C 0 0 0 0 0 0 -2.7545 -3.4646 2.8049 S 0 0 0 0 0 0 -2.7233 -5.2146 3.2742 C 0 0 0 0 0 0 -3.6303 1.9069 0.3272 N 0 0 0 0 0 0 -8.8798 -1.1654 1.4482 H 0 0 0 0 0 0 -9.4448 -0.0200 0.2363 H 0 0 0 0 0 0 -8.7263 -1.5383 -0.2797 H 0 0 0 0 0 0 -8.1137 1.8898 0.2814 H 0 0 0 0 0 0 -5.9465 3.0199 0.2422 H 0 0 0 0 0 0 -5.5040 -2.7373 1.4955 H 0 0 0 0 0 0 -7.1813 -2.7253 1.0575 H 0 0 0 0 0 0 -5.9652 -2.8973 -0.2029 H 0 0 0 0 0 0 -2.7266 -0.4690 1.0912 H 0 0 0 0 0 0 -1.4130 -2.1332 -1.7677 H 0 0 0 0 0 0 0.8685 -3.0794 -1.5454 H 0 0 0 0 0 0 1.5630 -4.1729 0.5823 H 0 0 0 0 0 0 -0.0326 -4.3242 2.4753 H 0 0 0 0 0 0 -3.4564 -5.4048 4.0580 H 0 0 0 0 0 0 -2.9666 -5.8394 2.4145 H 0 0 0 0 0 0 -1.7403 -5.5004 3.6471 H 0 0 0 0 0 0 -2.7603 1.4450 0.1056 H 0 0 0 0 0 0 -3.6635 2.8870 0.0874 H 0 0 0 0 0 0 1 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 9 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 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 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 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01757351 > 37.066 > 4.75333e-05 > 1 > ZINC01757351-1289 $$$$ ZINC01792360 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.5696 2.2860 -0.0646 C 0 0 0 0 0 0 7.3750 1.3244 -0.0590 C 0 0 0 0 0 0 6.0269 2.0570 -0.0440 C 0 0 0 0 0 0 4.8408 1.0835 -0.0385 C 0 0 0 0 0 0 3.5675 1.7848 -0.0243 N 0 0 0 0 0 0 2.3538 1.2078 -0.0167 C 0 0 0 0 0 0 1.1906 1.9800 -0.0032 C 0 0 0 0 0 0 -0.0452 1.2867 0.0041 C 0 0 0 0 0 0 -1.0697 2.2975 0.0176 C 0 0 0 0 0 0 -2.4819 2.2787 0.0295 C 0 0 0 0 0 0 -3.2208 3.4757 0.0415 C 0 0 0 0 0 0 -2.5570 4.7164 0.0417 C 0 0 0 0 0 0 -1.1503 4.7630 0.0300 C 0 0 0 0 0 0 -0.4117 3.5638 0.0180 C 0 0 0 0 0 0 0.9631 3.3533 0.0053 N 0 0 0 0 0 0 1.6716 4.0711 0.0027 H 0 0 0 0 0 0 -4.5734 3.4358 0.0528 F 0 0 0 0 0 0 -0.1236 -0.0439 -0.0016 N 0 0 0 0 0 0 1.0596 -0.6580 -0.0146 C 0 0 0 0 0 0 2.2772 -0.1244 -0.0224 N 0 0 0 0 0 0 8.5541 2.9315 -0.9433 H 0 0 0 0 0 0 8.5692 2.9231 0.8204 H 0 0 0 0 0 0 9.5110 1.7357 -0.0752 H 0 0 0 0 0 0 7.4447 0.6690 0.8104 H 0 0 0 0 0 0 7.4299 0.6773 -0.9356 H 0 0 0 0 0 0 5.9628 2.7091 -0.9163 H 0 0 0 0 0 0 5.9777 2.7008 0.8355 H 0 0 0 0 0 0 4.8913 0.4289 0.8333 H 0 0 0 0 0 0 4.8763 0.4372 -0.9173 H 0 0 0 0 0 0 3.5962 2.7881 -0.0198 H 0 0 0 0 0 0 -2.9935 1.3279 0.0294 H 0 0 0 0 0 0 -3.1331 5.6297 0.0510 H 0 0 0 0 0 0 -0.6458 5.7180 0.0302 H 0 0 0 0 0 0 1.0240 -1.7371 -0.0194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC01792360 > -98.9684 > 6.48121e-05 > 1 > ZINC01792360-1290 $$$$ ZINC01815001 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3265 3.2997 0.5990 C 0 0 0 0 0 0 -1.2613 1.9433 0.1826 O 0 0 0 0 0 0 -0.0157 1.4034 -0.0661 C 0 0 0 0 0 0 1.2068 2.1098 0.0514 C 0 0 0 0 0 0 2.4429 1.4775 -0.2233 C 0 0 0 0 0 0 2.4429 0.1214 -0.6212 C 0 0 0 0 0 0 1.2340 -0.5889 -0.7412 C 0 0 0 0 0 0 0.0161 0.0542 -0.4642 C 0 0 0 0 0 0 -1.1604 -0.6191 -0.5760 O 0 0 0 0 0 0 3.7097 2.2170 -0.1053 C 0 0 0 0 0 0 4.9632 1.8311 -0.5243 C 0 0 0 0 0 0 6.1906 3.0195 -0.1806 S 0 0 0 0 0 0 4.9454 4.0228 0.5373 C 0 0 0 0 0 0 3.7319 3.4834 0.4983 N 0 0 0 0 0 0 5.2042 5.2655 1.0805 N 0 0 0 0 0 0 6.4066 6.0682 1.1802 C 0 0 0 0 0 0 6.5670 6.9855 -0.0102 C 0 0 0 0 0 0 6.6445 8.3215 0.0732 C 0 0 0 0 0 0 -2.3678 3.5773 0.7619 H 0 0 0 0 0 0 -0.7937 3.4547 1.5383 H 0 0 0 0 0 0 -0.9221 3.9700 -0.1608 H 0 0 0 0 0 0 1.2161 3.1458 0.3511 H 0 0 0 0 0 0 3.3689 -0.3903 -0.8326 H 0 0 0 0 0 0 1.2386 -1.6258 -1.0438 H 0 0 0 0 0 0 -1.8631 -0.0250 -0.3484 H 0 0 0 0 0 0 5.2441 0.9174 -1.0219 H 0 0 0 0 0 0 4.3653 5.7313 1.3924 H 0 0 0 0 0 0 6.3726 6.6519 2.1011 H 0 0 0 0 0 0 7.2792 5.4171 1.2490 H 0 0 0 0 0 0 6.6247 6.5097 -0.9793 H 0 0 0 0 0 0 6.7610 8.9274 -0.8135 H 0 0 0 0 0 0 6.5919 8.8293 1.0252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01815001 > -28.8376 > 0.000150072 > 1 > ZINC01815001-1291 $$$$ ZINC01840706 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.1090 0.1662 0.1888 C 0 0 0 0 0 0 6.6013 0.3030 0.1490 C 0 0 0 0 0 0 5.9883 1.0924 -0.8455 C 0 0 0 0 0 0 4.5863 1.2216 -0.8804 C 0 0 0 0 0 0 3.7892 0.5604 0.0747 C 0 0 0 0 0 0 4.4026 -0.2226 1.0731 C 0 0 0 0 0 0 5.8041 -0.3515 1.1102 C 0 0 0 0 0 0 2.3390 0.7040 0.0373 C 0 0 0 0 0 0 1.6279 1.8495 0.3026 C 0 0 0 0 0 0 -0.0958 1.6796 0.1794 S 0 0 0 0 0 0 0.0788 -0.0083 -0.2702 C 0 0 0 0 0 0 1.4527 -0.4007 -0.3131 C 0 0 0 0 0 0 1.6473 -1.7563 -0.6903 C 0 0 0 0 0 0 0.5850 -2.5398 -0.9626 N 0 0 0 0 0 0 -0.6390 -2.0303 -0.8709 C 0 0 0 0 0 0 -0.9986 -0.7951 -0.5399 N 0 0 0 0 0 0 2.8622 -2.3150 -0.8096 N 0 0 0 0 0 0 3.1686 -3.7194 -1.0095 C 0 0 0 0 0 0 4.6573 -3.8819 -1.3199 C 0 0 0 0 0 0 5.3958 -3.3719 -0.2268 O 0 0 0 0 0 0 8.5463 0.9963 0.7439 H 0 0 0 0 0 0 8.4049 -0.7645 0.6736 H 0 0 0 0 0 0 8.5254 0.1686 -0.8189 H 0 0 0 0 0 0 6.5891 1.6026 -1.5844 H 0 0 0 0 0 0 4.1219 1.8261 -1.6459 H 0 0 0 0 0 0 3.7995 -0.7312 1.8118 H 0 0 0 0 0 0 6.2591 -0.9616 1.8771 H 0 0 0 0 0 0 2.0377 2.8090 0.5832 H 0 0 0 0 0 0 -1.4474 -2.7093 -1.0994 H 0 0 0 0 0 0 3.6530 -1.7688 -0.4822 H 0 0 0 0 0 0 2.8956 -4.2802 -0.1146 H 0 0 0 0 0 0 2.5686 -4.1129 -1.8315 H 0 0 0 0 0 0 4.9043 -4.9333 -1.4740 H 0 0 0 0 0 0 4.9225 -3.3456 -2.2327 H 0 0 0 0 0 0 6.3077 -3.3278 -0.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01840706 > -48.9395 > 0.000115963 > 1 > ZINC01840706-1292 $$$$ ZINC01857883 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2400 6.0697 1.2305 C 0 0 0 0 0 0 4.1225 5.2430 -0.0676 C 0 0 0 0 0 0 5.3636 4.3425 -0.1929 C 0 0 0 0 0 0 4.0371 6.1451 -1.3171 C 0 0 0 0 0 0 3.0326 4.3148 -0.0088 O 0 0 0 0 0 0 1.7275 4.6592 0.1062 C 0 0 0 0 0 0 1.3256 5.8211 0.1740 O 0 0 0 0 0 0 0.8957 3.5320 0.1263 N 0 0 0 0 0 0 -0.5599 3.7138 0.1696 C 0 0 0 0 0 0 -1.1747 2.3019 0.0160 C 0 0 1 0 0 0 -1.6300 2.2053 -0.9708 H 0 0 0 0 0 0 0.0374 1.4082 0.0457 C 0 0 0 0 0 0 1.2184 2.1461 0.1035 C 0 0 0 0 0 0 2.4673 1.4811 0.1444 C 0 0 0 0 0 0 2.4914 0.0685 0.1087 C 0 0 0 0 0 0 1.2860 -0.6658 0.0358 C 0 0 0 0 0 0 0.0449 0.0022 0.0027 C 0 0 0 0 0 0 3.6628 -0.5826 0.1445 N 0 0 0 0 0 0 -2.2095 1.9597 1.0998 C 0 0 0 0 0 0 -3.6337 3.0241 0.9681 Cl 0 0 0 0 0 0 4.2746 5.4252 2.1093 H 0 0 0 0 0 0 5.1464 6.6755 1.2302 H 0 0 0 0 0 0 3.4020 6.7550 1.3587 H 0 0 0 0 0 0 5.3137 3.7207 -1.0877 H 0 0 0 0 0 0 6.2796 4.9311 -0.2523 H 0 0 0 0 0 0 5.4575 3.6745 0.6642 H 0 0 0 0 0 0 3.1919 6.8320 -1.2712 H 0 0 0 0 0 0 4.9346 6.7548 -1.4241 H 0 0 0 0 0 0 3.9303 5.5533 -2.2267 H 0 0 0 0 0 0 -0.8305 4.1717 1.1226 H 0 0 0 0 0 0 -0.9008 4.3806 -0.6244 H 0 0 0 0 0 0 3.3994 2.0168 0.2082 H 0 0 0 0 0 0 1.3029 -1.7456 0.0061 H 0 0 0 0 0 0 -0.8756 -0.5589 -0.0572 H 0 0 0 0 0 0 3.7112 -1.5852 0.0342 H 0 0 0 0 0 0 4.5418 -0.0872 0.1093 H 0 0 0 0 0 0 -2.5621 0.9333 1.0012 H 0 0 0 0 0 0 -1.7917 2.0746 2.1006 H 0 0 0 0 0 0 1 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 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 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 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC01857883 > 10_R_19_9_12_11 > 27.5555 > 6.7e-05 > 1 > 10_R_19_9_12_11 > 10_R_19_9_12_11 > ZINC01857883-1293 $$$$ ZINC01859746 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.3862 3.9669 1.3760 C 0 0 0 0 0 0 -2.5523 4.0920 0.0831 C 0 0 0 0 0 0 -1.8295 5.4500 0.0906 C 0 0 0 0 0 0 -3.4383 4.0087 -1.1782 C 0 0 0 0 0 0 -1.4866 3.1326 0.0457 O 0 0 0 0 0 0 -1.6661 1.7931 0.0273 C 0 0 0 0 0 0 -2.7451 1.2054 0.0397 O 0 0 0 0 0 0 -0.4237 1.1972 -0.0083 N 0 0 0 0 0 0 -0.2450 -0.2467 -0.0369 C 0 0 0 0 0 0 1.2460 -0.6154 -0.0783 C 0 0 0 0 0 0 1.4870 -2.1355 -0.0967 C 0 0 1 0 0 0 1.0052 -2.6084 0.7602 H 0 0 0 0 0 0 1.0362 -2.8281 -1.4081 C 0 0 0 0 0 0 2.1688 -3.6388 -1.8481 N 0 0 0 0 0 0 3.2485 -3.3793 -1.1049 C 0 0 0 0 0 0 2.9443 -2.5128 -0.0625 C 0 0 0 0 0 0 3.9269 -2.0984 0.8551 C 0 0 0 0 0 0 5.2441 -2.5794 0.6831 C 0 0 0 0 0 0 5.5551 -3.4542 -0.3860 C 0 0 0 0 0 0 4.5536 -3.8629 -1.2950 C 0 0 0 0 0 0 -2.7520 4.0030 2.2621 H 0 0 0 0 0 0 -4.1117 4.7768 1.4564 H 0 0 0 0 0 0 -3.9484 3.0335 1.4126 H 0 0 0 0 0 0 -1.2115 5.5756 -0.7993 H 0 0 0 0 0 0 -2.5373 6.2790 0.1186 H 0 0 0 0 0 0 -1.1757 5.5468 0.9583 H 0 0 0 0 0 0 -4.0021 3.0767 -1.2224 H 0 0 0 0 0 0 -4.1658 4.8204 -1.2024 H 0 0 0 0 0 0 -2.8406 4.0743 -2.0877 H 0 0 0 0 0 0 0.3683 1.8202 -0.0165 H 0 0 0 0 0 0 -0.7184 -0.6831 0.8446 H 0 0 0 0 0 0 -0.7654 -0.6503 -0.9072 H 0 0 0 0 0 0 1.7216 -0.1637 -0.9501 H 0 0 0 0 0 0 1.7372 -0.1883 0.7965 H 0 0 0 0 0 0 0.1494 -3.4436 -1.2508 H 0 0 0 0 0 0 0.8050 -2.0981 -2.1852 H 0 0 0 0 0 0 2.2797 -3.8791 -2.8227 H 0 0 0 0 0 0 3.6825 -1.4314 1.6682 H 0 0 0 0 0 0 6.0194 -2.2777 1.3726 H 0 0 0 0 0 0 6.5656 -3.8156 -0.5070 H 0 0 0 0 0 0 4.7875 -4.5344 -2.1076 H 0 0 0 0 0 0 1 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 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC01859746 > 11_R_13_16_10_12 > 6.29658 > 8.00349e-05 > 1 > 11_R_13_16_10_12 > 11_R_13_16_10_12 > ZINC01859746-1294 $$$$ ZINC01876582 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.1643 0.8920 -2.9558 C 0 0 0 0 0 0 5.8525 1.6842 -2.9237 C 0 0 0 0 0 0 5.4356 2.0723 -1.4980 C 0 0 0 0 0 0 4.1213 2.8648 -1.4664 C 0 0 0 0 0 0 3.7044 3.2566 -0.0359 C 0 0 0 0 0 0 2.4159 3.9776 -0.0191 N 0 0 0 0 0 0 1.1661 3.2171 -0.0276 C 0 0 0 0 0 0 1.1525 1.7998 -0.1084 C 0 0 0 0 0 0 -0.0612 1.0852 -0.1103 C 0 0 0 0 0 0 -1.2883 1.7676 -0.0350 C 0 0 0 0 0 0 -1.3033 3.1715 0.0365 C 0 0 0 0 0 0 -0.0893 3.8880 0.0370 C 0 0 0 0 0 0 -0.0283 5.3282 0.0915 C 0 0 0 0 0 0 1.1212 6.0255 0.0698 C 0 0 0 0 0 0 2.4562 5.3499 -0.0086 C 0 0 0 0 0 0 3.4951 6.0103 -0.0620 O 0 0 0 0 0 0 0.7376 7.3902 0.1354 C 0 0 0 0 0 0 -0.5840 7.5223 0.1942 N 0 0 0 0 0 0 -1.0550 6.2456 0.1663 N 0 0 0 0 0 0 -2.0432 6.0354 0.1979 H 0 0 0 0 0 0 1.4759 8.5264 0.1487 O 0 0 0 0 0 0 7.0808 -0.0358 -2.3890 H 0 0 0 0 0 0 7.4363 0.6316 -3.9792 H 0 0 0 0 0 0 7.9858 1.4710 -2.5326 H 0 0 0 0 0 0 5.0638 1.0921 -3.3899 H 0 0 0 0 0 0 5.9617 2.5836 -3.5314 H 0 0 0 0 0 0 6.2274 2.6655 -1.0376 H 0 0 0 0 0 0 5.3327 1.1713 -0.8916 H 0 0 0 0 0 0 3.3335 2.2783 -1.9403 H 0 0 0 0 0 0 4.2310 3.7687 -2.0681 H 0 0 0 0 0 0 4.5002 3.8540 0.4139 H 0 0 0 0 0 0 3.6570 2.3834 0.6128 H 0 0 0 0 0 0 2.0619 1.2239 -0.1796 H 0 0 0 0 0 0 -0.0492 0.0061 -0.1723 H 0 0 0 0 0 0 -2.2165 1.2140 -0.0374 H 0 0 0 0 0 0 -2.2485 3.6905 0.0867 H 0 0 0 0 0 0 0.8955 9.2684 0.1954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 M END > ZINC01876582 > 29.9018 > 0.000100294 > 1 > ZINC01876582-1295 $$$$ ZINC01880250 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.5101 -2.0121 0.0654 C 0 0 0 0 0 0 -8.4848 -0.8316 0.0820 C 0 0 0 0 0 0 -7.7471 0.3781 0.0814 O 0 0 0 0 0 0 -8.4109 1.5519 0.0948 C 0 0 0 0 0 0 -9.6328 1.6635 0.1077 O 0 0 0 0 0 0 -7.5166 2.6074 0.0917 N 0 0 0 0 0 0 -6.1320 2.4418 0.0767 N 0 0 0 0 0 0 -5.2226 3.4893 0.0734 C 0 0 0 0 0 0 -5.6209 4.7766 0.0846 C 0 0 0 0 0 0 -3.8440 3.0649 0.0572 C 0 0 0 0 0 0 -2.7460 3.8932 0.0504 C 0 0 0 0 0 0 -1.5034 3.1560 0.0339 C 0 0 0 0 0 0 -0.1616 3.6029 0.0226 C 0 0 0 0 0 0 0.9229 2.7039 0.0068 C 0 0 0 0 0 0 0.6874 1.3179 0.0019 C 0 0 0 0 0 0 -0.6333 0.8347 0.0128 C 0 0 0 0 0 0 -1.7101 1.7408 0.0285 C 0 0 0 0 0 0 -3.4241 1.3646 0.0439 S 0 0 0 0 0 0 -8.0498 -2.9591 0.0655 H 0 0 0 0 0 0 -6.8791 -1.9861 -0.8231 H 0 0 0 0 0 0 -6.8612 -1.9962 0.9413 H 0 0 0 0 0 0 -9.1195 -0.8774 0.9683 H 0 0 0 0 0 0 -9.1373 -0.8674 -0.7916 H 0 0 0 0 0 0 -7.8745 3.5496 0.1006 H 0 0 0 0 0 0 -5.8046 1.4822 0.0681 H 0 0 0 0 0 0 -6.6603 5.0638 0.0967 H 0 0 0 0 0 0 -4.9067 5.5853 0.0819 H 0 0 0 0 0 0 -2.7809 4.9697 0.0564 H 0 0 0 0 0 0 0.0347 4.6638 0.0262 H 0 0 0 0 0 0 1.9370 3.0789 -0.0015 H 0 0 0 0 0 0 1.5194 0.6269 -0.0102 H 0 0 0 0 0 0 -0.8276 -0.2275 0.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 M END > ZINC01880250 > -26.6733 > 0.000122226 > 1 > ZINC01880250-1296 $$$$ ZINC01881588 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9253 0.5508 1.3621 C 0 0 0 0 0 0 4.8661 1.2799 0.0102 C 0 0 0 0 0 0 3.5806 2.0605 -0.2084 C 0 0 0 0 0 0 3.5905 3.3184 -0.6847 C 0 0 0 0 0 0 2.4282 1.3711 0.1305 N 0 0 0 0 0 0 1.1557 1.9238 0.0445 N 0 0 0 0 0 0 0.0870 1.2547 0.4940 C 0 0 0 0 0 0 0.1725 0.1134 0.9556 O 0 0 0 0 0 0 -1.2465 1.9343 0.3220 C 0 0 0 0 0 0 -1.3323 3.3454 0.4098 C 0 0 0 0 0 0 -2.5657 4.0072 0.2476 C 0 0 0 0 0 0 -2.6359 5.4137 0.3284 C 0 0 0 0 0 0 -3.8714 6.0698 0.1623 C 0 0 0 0 0 0 -5.0397 5.3227 -0.0836 C 0 0 0 0 0 0 -4.9751 3.9179 -0.1620 C 0 0 0 0 0 0 -3.7403 3.2571 0.0037 C 0 0 0 0 0 0 -3.6685 1.8525 -0.0636 C 0 0 0 0 0 0 -2.4377 1.1887 0.1047 C 0 0 0 0 0 0 -2.4419 -0.1775 0.0525 O 0 0 0 0 0 0 5.9013 0.0864 1.5051 H 0 0 0 0 0 0 4.7663 1.2438 2.1891 H 0 0 0 0 0 0 4.1785 -0.2398 1.4353 H 0 0 0 0 0 0 4.9902 0.5688 -0.8079 H 0 0 0 0 0 0 5.7144 1.9635 -0.0519 H 0 0 0 0 0 0 4.5230 3.8069 -0.9293 H 0 0 0 0 0 0 2.6900 3.8906 -0.8436 H 0 0 0 0 0 0 2.4709 0.4327 0.5167 H 0 0 0 0 0 0 1.0904 2.8256 -0.3997 H 0 0 0 0 0 0 -0.4496 3.9334 0.6123 H 0 0 0 0 0 0 -1.7467 5.9969 0.5175 H 0 0 0 0 0 0 -3.9234 7.1472 0.2242 H 0 0 0 0 0 0 -5.9871 5.8265 -0.2101 H 0 0 0 0 0 0 -5.8760 3.3510 -0.3475 H 0 0 0 0 0 0 -4.5627 1.2717 -0.2373 H 0 0 0 0 0 0 -1.6174 -0.5432 0.3599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC01881588 > 5.42826 > 7.75145e-05 > 1 > ZINC01881588-1297 $$$$ ZINC01883728 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.4218 2.2692 -1.1385 C 0 0 0 0 0 0 2.3236 1.3593 -0.5466 C 0 0 0 0 0 0 2.8418 0.6400 0.7143 C 0 0 0 0 0 0 1.0468 2.0706 -0.2893 N 0 0 0 0 0 0 1.1067 3.4637 0.0160 C 0 0 0 0 0 0 0.6932 4.4217 -0.9383 C 0 0 0 0 0 0 0.7696 5.7960 -0.6408 C 0 0 0 0 0 0 1.2600 6.2207 0.6086 C 0 0 0 0 0 0 1.6737 5.2712 1.5623 C 0 0 0 0 0 0 1.5985 3.8960 1.2682 C 0 0 0 0 0 0 -0.1758 1.4661 -0.3288 C 0 0 0 0 0 0 -1.2324 2.0984 -0.2256 O 0 0 0 0 0 0 -0.3333 -0.0635 -0.5144 C 0 0 0 0 0 0 -1.0984 -0.7289 0.5776 N 0 3 0 0 0 0 -0.5056 -1.6326 1.4643 C 0 0 0 0 0 0 -1.3970 -2.1571 2.3651 C 0 0 0 0 0 0 -3.0015 -1.5412 2.1139 S 0 0 0 0 0 0 -2.4279 -0.5714 0.7845 C 0 0 0 0 0 0 -3.1875 0.2544 0.0663 N 0 0 0 0 0 0 3.7589 3.0270 -0.4299 H 0 0 0 0 0 0 4.2993 1.6882 -1.4244 H 0 0 0 0 0 0 3.0726 2.7853 -2.0339 H 0 0 0 0 0 0 2.1574 0.6202 -1.3297 H 0 0 0 0 0 0 2.0862 0.0046 1.1722 H 0 0 0 0 0 0 3.6994 0.0096 0.4749 H 0 0 0 0 0 0 3.1732 1.3510 1.4712 H 0 0 0 0 0 0 0.3185 4.1086 -1.9020 H 0 0 0 0 0 0 0.4545 6.5265 -1.3723 H 0 0 0 0 0 0 1.3203 7.2761 0.8348 H 0 0 0 0 0 0 2.0510 5.6007 2.5199 H 0 0 0 0 0 0 1.9177 3.1820 2.0119 H 0 0 0 0 0 0 -0.8640 -0.2403 -1.4511 H 0 0 0 0 0 0 0.6102 -0.5923 -0.6147 H 0 0 0 0 0 0 0.5543 -1.8481 1.3761 H 0 0 0 0 0 0 -1.2150 -2.8731 3.1569 H 0 0 0 0 0 0 -2.7319 1.0820 -0.3222 H 0 0 0 0 0 0 -4.1396 0.4490 0.3372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 1 14 1 M END > ZINC01883728 > 61.3253 > 8.64168e-05 > 1 > ZINC01883728-1298 $$$$ ZINC01883733 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.1137 8.9389 7.6022 C 0 0 0 0 0 0 -3.2484 8.6504 6.7983 O 0 0 0 0 0 0 -3.0424 8.1726 5.5237 C 0 0 0 0 0 0 -4.1885 7.9077 4.7510 C 0 0 0 0 0 0 -4.0762 7.4169 3.4363 C 0 0 0 0 0 0 -2.8072 7.1697 2.8673 C 0 0 0 0 0 0 -1.6519 7.4479 3.6365 C 0 0 0 0 0 0 -1.7679 7.9405 4.9521 C 0 0 0 0 0 0 -2.7311 6.6631 1.4695 C 0 0 0 0 0 0 -3.6783 6.6978 0.6805 O 0 0 0 0 0 0 -1.3942 6.0973 0.9637 C 0 0 0 0 0 0 -1.4290 5.0369 -0.0781 N 0 3 0 0 0 0 -0.9939 3.7283 0.1693 C 0 0 0 0 0 0 -1.0717 2.9505 -0.9626 C 0 0 0 0 0 0 -1.6863 3.8262 -2.3304 S 0 0 0 0 0 0 -1.8478 5.2497 -1.3465 C 0 0 0 0 0 0 -2.3542 6.4103 -1.7687 N 0 0 0 0 0 0 -0.6745 1.5117 -1.0575 C 0 0 0 0 0 0 0.2111 1.0858 0.1254 C 0 0 0 0 0 0 -0.3358 1.6303 1.4579 C 0 0 0 0 0 0 -0.4578 3.1685 1.4659 C 0 0 0 0 0 0 -2.4454 9.3065 8.5733 H 0 0 0 0 0 0 -1.5109 8.0467 7.7765 H 0 0 0 0 0 0 -1.4923 9.7141 7.1518 H 0 0 0 0 0 0 -5.1660 8.0872 5.1761 H 0 0 0 0 0 0 -4.9785 7.2281 2.8709 H 0 0 0 0 0 0 -0.6584 7.3046 3.2396 H 0 0 0 0 0 0 -0.8622 8.1389 5.5053 H 0 0 0 0 0 0 -0.8397 5.7020 1.8126 H 0 0 0 0 0 0 -0.8002 6.9237 0.5725 H 0 0 0 0 0 0 -2.7402 6.4947 -2.6980 H 0 0 0 0 0 0 -2.8725 6.9736 -1.0998 H 0 0 0 0 0 0 -0.1557 1.3182 -1.9974 H 0 0 0 0 0 0 -1.5753 0.8964 -1.0715 H 0 0 0 0 0 0 0.3013 -0.0011 0.1586 H 0 0 0 0 0 0 1.2217 1.4710 -0.0203 H 0 0 0 0 0 0 -1.3224 1.1954 1.6266 H 0 0 0 0 0 0 0.2836 1.2992 2.2931 H 0 0 0 0 0 0 0.5283 3.5936 1.6590 H 0 0 0 0 0 0 -1.0841 3.4674 2.3078 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 2 0 0 0 12 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 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 1 12 1 M END > ZINC01883733 > 45.406 > 9.77381e-05 > 1 > ZINC01883733-1299 $$$$ ZINC01911903 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.9843 3.0801 1.4272 C 0 0 0 0 0 0 3.6005 3.7390 0.0926 C 0 0 0 0 0 0 4.1044 2.9596 -1.1325 C 0 0 0 0 0 0 2.1656 4.0081 0.0126 N 0 0 0 0 0 0 1.1235 3.0650 0.0094 C 0 0 0 0 0 0 1.1561 1.6539 0.0781 C 0 0 0 0 0 0 -0.0382 0.9104 0.0591 C 0 0 0 0 0 0 -1.2755 1.5716 -0.0285 C 0 0 0 0 0 0 -1.3155 2.9762 -0.0974 C 0 0 0 0 0 0 -0.1274 3.7425 -0.0804 C 0 0 0 0 0 0 0.1601 5.1447 -0.1341 C 0 0 0 0 0 0 1.5758 5.2787 -0.0774 C 0 0 0 0 0 0 2.1629 6.5616 -0.1167 C 0 0 0 0 0 0 1.3575 7.7107 -0.2099 C 0 0 0 0 0 0 -0.0463 7.6001 -0.2582 C 0 0 0 0 0 0 -0.6315 6.3123 -0.2277 C 0 0 0 0 0 0 -0.7895 8.8085 -0.3700 N 0 0 0 0 0 0 -2.0992 9.0301 -0.1631 C 0 0 0 0 0 0 -2.9118 8.1828 0.1952 O 0 0 0 0 0 0 -2.5694 10.4614 -0.3833 C 0 0 0 0 0 0 3.5621 2.0827 1.5349 H 0 0 0 0 0 0 5.0665 2.9892 1.5203 H 0 0 0 0 0 0 3.6316 3.6780 2.2683 H 0 0 0 0 0 0 4.1162 4.6971 0.0721 H 0 0 0 0 0 0 3.6890 1.9549 -1.1853 H 0 0 0 0 0 0 3.8352 3.4747 -2.0552 H 0 0 0 0 0 0 5.1901 2.8644 -1.1146 H 0 0 0 0 0 0 2.0935 1.1263 0.1463 H 0 0 0 0 0 0 -0.0046 -0.1680 0.1124 H 0 0 0 0 0 0 -2.1945 1.0041 -0.0423 H 0 0 0 0 0 0 -2.2675 3.4823 -0.1631 H 0 0 0 0 0 0 3.2341 6.6807 -0.0765 H 0 0 0 0 0 0 1.8332 8.6798 -0.2381 H 0 0 0 0 0 0 -1.7009 6.1811 -0.2824 H 0 0 0 0 0 0 -0.2504 9.6258 -0.6029 H 0 0 0 0 0 0 -2.0725 11.1392 0.3106 H 0 0 0 0 0 0 -2.3609 10.7817 -1.4040 H 0 0 0 0 0 0 -3.6448 10.5360 -0.2181 H 0 0 0 0 0 0 1 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 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 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 15 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01911903 > 7.79744 > 0.000101865 > 1 > ZINC01911903-1300 $$$$ ZINC01922532 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.0181 3.3194 5.0948 C 0 0 0 0 0 0 1.6195 3.2280 4.4767 C 0 0 0 0 0 0 1.6802 2.4899 2.8176 S 0 0 0 0 0 0 -0.0405 2.5184 2.4079 C 0 0 0 0 0 0 -0.9979 3.0189 3.1983 N 0 0 0 0 0 0 -2.1816 2.8435 2.5154 N 0 0 0 0 0 0 -1.8310 2.2491 1.3811 C 0 0 0 0 0 0 -0.5127 2.0202 1.2452 N 0 0 0 0 0 0 0.2084 1.4111 0.1345 C 0 0 0 0 0 0 0.1105 -0.1173 0.0677 C 0 0 0 0 0 0 -0.3561 -0.8559 1.1832 C 0 0 0 0 0 0 -0.4655 -2.2561 1.1283 C 0 0 0 0 0 0 -0.1040 -2.9440 -0.0412 C 0 0 0 0 0 0 0.3793 -2.2333 -1.1563 C 0 0 0 0 0 0 0.4969 -0.8174 -1.1094 C 0 0 0 0 0 0 1.0067 -0.1442 -2.2476 C 0 0 0 0 0 0 1.3759 -0.8591 -3.4032 C 0 0 0 0 0 0 1.2449 -2.2584 -3.4404 C 0 0 0 0 0 0 0.7490 -2.9438 -2.3171 C 0 0 0 0 0 0 -2.7281 1.8717 0.4019 N 0 0 0 0 0 0 3.4714 2.3322 5.1886 H 0 0 0 0 0 0 3.6783 3.9354 4.4838 H 0 0 0 0 0 0 2.9753 3.7624 6.0900 H 0 0 0 0 0 0 1.1755 4.2223 4.4111 H 0 0 0 0 0 0 0.9695 2.6261 5.1132 H 0 0 0 0 0 0 1.2577 1.7020 0.1748 H 0 0 0 0 0 0 -0.2004 1.8455 -0.7777 H 0 0 0 0 0 0 -0.6404 -0.3661 2.1027 H 0 0 0 0 0 0 -0.8273 -2.8037 1.9866 H 0 0 0 0 0 0 -0.1917 -4.0203 -0.0743 H 0 0 0 0 0 0 1.1351 0.9265 -2.2621 H 0 0 0 0 0 0 1.7636 -0.3318 -4.2630 H 0 0 0 0 0 0 1.5293 -2.8065 -4.3270 H 0 0 0 0 0 0 0.6569 -4.0197 -2.3501 H 0 0 0 0 0 0 -2.4614 1.2212 -0.3214 H 0 0 0 0 0 0 -3.7135 1.9495 0.6048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01922532 > -4.98258 > 7.89394e-05 > 1 > ZINC01922532-1301 $$$$ ZINC01922552 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4541 -4.6237 0.8801 C 0 0 0 0 0 0 0.2385 -3.1440 0.5480 C 0 0 0 0 0 0 1.8225 -2.2759 0.3503 S 0 0 0 0 0 0 1.2342 -0.6454 -0.0084 C 0 0 0 0 0 0 -0.0601 -0.3156 -0.1032 N 0 0 0 0 0 0 -0.0861 1.0287 -0.4041 N 0 0 0 0 0 0 1.1924 1.3822 -0.4710 C 0 0 0 0 0 0 2.0679 0.3938 -0.2203 N 0 0 0 0 0 0 3.5192 0.4439 -0.1878 C 0 0 0 0 0 0 4.0512 0.6892 -1.5665 C 0 0 0 0 0 0 4.7633 1.8385 -1.9825 C 0 0 0 0 0 0 5.0399 1.6697 -3.3167 C 0 0 0 0 0 0 5.7196 2.4605 -4.2792 C 0 0 0 0 0 0 5.8313 2.0067 -5.5739 C 0 0 0 0 0 0 5.2741 0.7605 -5.9485 C 0 0 0 0 0 0 4.6141 -0.0130 -5.0208 C 0 0 0 0 0 0 4.4991 0.4274 -3.7370 N 0 0 0 0 0 0 3.8919 -0.1548 -2.6325 C 0 0 0 0 0 0 1.6235 2.6556 -0.7820 N 0 0 0 0 0 0 1.0097 -5.1274 0.0886 H 0 0 0 0 0 0 1.0127 -4.7405 1.8092 H 0 0 0 0 0 0 -0.4996 -5.1387 0.9977 H 0 0 0 0 0 0 -0.3366 -2.6640 1.3411 H 0 0 0 0 0 0 -0.3399 -3.0491 -0.3720 H 0 0 0 0 0 0 3.8148 1.2391 0.4972 H 0 0 0 0 0 0 3.9192 -0.4817 0.2246 H 0 0 0 0 0 0 5.0496 2.6809 -1.3696 H 0 0 0 0 0 0 6.1434 3.4135 -3.9833 H 0 0 0 0 0 0 6.3517 2.6122 -6.3110 H 0 0 0 0 0 0 5.3666 0.4100 -6.9727 H 0 0 0 0 0 0 4.1694 -0.9736 -5.2529 H 0 0 0 0 0 0 3.4077 -1.1154 -2.7281 H 0 0 0 0 0 0 0.9256 3.2805 -1.1556 H 0 0 0 0 0 0 2.5475 2.7362 -1.1845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01922552 > -24.2141 > 7.76452e-05 > 1 > ZINC01922552-1302 $$$$ ZINC01924071 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.5195 10.6046 -0.0132 C 0 0 0 0 0 0 5.4214 9.5420 0.0546 C 0 0 0 0 0 0 6.0246 8.2660 -0.1004 O 0 0 0 0 0 0 5.2143 7.1520 -0.0702 C 0 0 0 0 0 0 5.8412 5.9018 -0.2238 C 0 0 0 0 0 0 5.0912 4.7103 -0.2054 C 0 0 0 0 0 0 3.6892 4.7352 -0.0331 C 0 0 0 0 0 0 3.0637 5.9924 0.1203 C 0 0 0 0 0 0 3.8101 7.1871 0.1033 C 0 0 0 0 0 0 2.8988 3.4880 -0.0139 C 0 0 0 0 0 0 1.4786 3.3819 -0.1501 C 0 0 0 0 0 0 1.1645 2.0522 -0.0754 C 0 0 0 0 0 0 -0.0375 1.2799 -0.1369 C 0 0 0 0 0 0 -0.0109 -0.0644 -0.0261 C 0 0 0 0 0 0 1.2148 -0.7285 0.1533 N 0 0 0 0 0 0 1.2244 -1.7318 0.2348 H 0 0 0 0 0 0 2.3967 -0.0851 0.2225 C 0 0 0 0 0 0 3.4804 -0.6432 0.3777 O 0 0 0 0 0 0 2.3493 1.3545 0.1018 N 0 0 0 0 0 0 3.4174 2.2280 0.1407 C 0 0 0 0 0 0 -1.2330 -0.9580 -0.0799 C 0 0 0 0 0 0 6.1031 11.6054 0.1014 H 0 0 0 0 0 0 7.2559 10.4542 0.7765 H 0 0 0 0 0 0 7.0412 10.5648 -0.9695 H 0 0 0 0 0 0 4.6919 9.7172 -0.7377 H 0 0 0 0 0 0 4.9075 9.6062 1.0150 H 0 0 0 0 0 0 6.9119 5.8578 -0.3586 H 0 0 0 0 0 0 5.6089 3.7718 -0.3324 H 0 0 0 0 0 0 1.9955 6.0523 0.2609 H 0 0 0 0 0 0 3.2791 8.1178 0.2273 H 0 0 0 0 0 0 0.7684 4.1830 -0.2915 H 0 0 0 0 0 0 -0.9701 1.8087 -0.2755 H 0 0 0 0 0 0 4.4233 1.8569 0.2775 H 0 0 0 0 0 0 -1.7479 -0.8344 -1.0333 H 0 0 0 0 0 0 -0.9758 -2.0120 0.0312 H 0 0 0 0 0 0 -1.9279 -0.6937 0.7180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01924071 > -0.1947 > 9.38756e-05 > 1 > ZINC01924071-1303 $$$$ ZINC01924075 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.2209 -2.8361 -0.8370 C 0 0 0 0 0 0 -6.2464 -1.7223 -0.5140 C 0 0 0 0 0 0 -4.9504 -1.7034 -0.8887 C 0 0 0 0 0 0 -4.0948 -0.6113 -0.5423 C 0 0 0 0 0 0 -2.7820 -0.2900 -0.7558 C 0 0 0 0 0 0 -2.5508 0.9757 -0.1303 C 0 0 0 0 0 0 -3.7201 1.3962 0.4493 C 0 0 0 0 0 0 -4.6609 0.4195 0.1919 N 0 0 0 0 0 0 -6.0470 0.4164 0.6017 C 0 0 0 0 0 0 -6.4867 1.3629 1.2503 O 0 0 0 0 0 0 -6.7761 -0.6541 0.2305 N 0 0 0 0 0 0 -7.7443 -0.6773 0.5050 H 0 0 0 0 0 0 -1.2738 1.7166 -0.1027 C 0 0 0 0 0 0 -0.0567 1.0646 -0.3884 C 0 0 0 0 0 0 1.1633 1.7638 -0.3636 C 0 0 0 0 0 0 1.1961 3.1437 -0.0507 C 0 0 0 0 0 0 -0.0134 3.8143 0.2377 C 0 0 0 0 0 0 -1.2343 3.0939 0.2085 C 0 0 0 0 0 0 0.0736 5.1594 0.5347 O 0 0 0 0 0 0 -1.1188 5.8661 0.8402 C 0 0 0 0 0 0 2.3555 3.8906 -0.0083 O 0 0 0 0 0 0 3.5875 3.2452 -0.2898 C 0 0 0 0 0 0 -6.8664 -3.7792 -0.4195 H 0 0 0 0 0 0 -8.2155 -2.6409 -0.4343 H 0 0 0 0 0 0 -7.3111 -2.9558 -1.9172 H 0 0 0 0 0 0 -4.5249 -2.5154 -1.4617 H 0 0 0 0 0 0 -2.0732 -0.8935 -1.3034 H 0 0 0 0 0 0 -3.9868 2.2758 1.0181 H 0 0 0 0 0 0 -0.0470 0.0112 -0.6237 H 0 0 0 0 0 0 2.0637 1.2144 -0.5880 H 0 0 0 0 0 0 -2.1653 3.5937 0.4185 H 0 0 0 0 0 0 -0.8737 6.9060 1.0559 H 0 0 0 0 0 0 -1.8129 5.8595 -0.0011 H 0 0 0 0 0 0 -1.6118 5.4546 1.7220 H 0 0 0 0 0 0 3.7916 2.4465 0.4245 H 0 0 0 0 0 0 3.6034 2.8403 -1.3025 H 0 0 0 0 0 0 4.3976 3.9703 -0.2127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 13 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 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 > ZINC01924075 > 7.2698 > 0.00010182 > 1 > ZINC01924075-1304 $$$$ ZINC01961565 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.8872 -5.3234 -0.1810 C 0 0 0 0 0 0 -4.6577 -4.4392 -0.1618 C 0 0 0 0 0 0 -3.3749 -5.0077 -0.2936 C 0 0 0 0 0 0 -2.2277 -4.1873 -0.2785 C 0 0 0 0 0 0 -2.3600 -2.7894 -0.1329 C 0 0 0 0 0 0 -3.6452 -2.2212 -0.0030 C 0 0 0 0 0 0 -4.7921 -3.0437 -0.0181 C 0 0 0 0 0 0 -3.7554 -0.7576 0.1448 C 0 0 0 0 0 0 -4.8328 -0.1680 0.2671 O 0 0 0 0 0 0 -2.4905 -0.0099 0.1364 C 0 0 0 0 0 0 -1.2990 -0.6413 -0.0130 C 0 0 0 0 0 0 -1.2225 -2.0132 -0.1205 O 0 0 0 0 0 0 0.0183 0.0284 0.0107 C 0 0 0 0 0 0 1.0263 -0.4369 -0.8585 C 0 0 0 0 0 0 2.2935 0.1748 -0.8629 C 0 0 0 0 0 0 2.5627 1.2523 0.0028 C 0 0 0 0 0 0 1.5621 1.7278 0.8865 C 0 0 0 0 0 0 0.2969 1.1069 0.8800 C 0 0 0 0 0 0 1.7399 2.7699 1.7703 O 0 0 0 0 0 0 3.0000 3.4237 1.7912 C 0 0 0 0 0 0 -2.6318 1.3195 0.2495 O 0 0 0 0 0 0 -0.8496 -4.8033 -0.4178 C 0 0 0 0 0 0 -6.2299 -5.4687 -1.2056 H 0 0 0 0 0 0 -5.6705 -6.3006 0.2515 H 0 0 0 0 0 0 -6.6993 -4.8755 0.3926 H 0 0 0 0 0 0 -3.2718 -6.0774 -0.4066 H 0 0 0 0 0 0 -5.7733 -2.5999 0.0803 H 0 0 0 0 0 0 0.8276 -1.2631 -1.5263 H 0 0 0 0 0 0 3.0616 -0.1835 -1.5324 H 0 0 0 0 0 0 3.5462 1.6952 -0.0288 H 0 0 0 0 0 0 -0.4587 1.4659 1.5624 H 0 0 0 0 0 0 2.9781 4.2227 2.5322 H 0 0 0 0 0 0 3.8004 2.7373 2.0704 H 0 0 0 0 0 0 3.2304 3.8760 0.8257 H 0 0 0 0 0 0 -3.5691 1.4648 0.3106 H 0 0 0 0 0 0 -0.2393 -4.5594 0.4522 H 0 0 0 0 0 0 -0.9009 -5.8887 -0.5048 H 0 0 0 0 0 0 -0.3512 -4.4125 -1.3051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 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 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 10 1 0 0 0 10 11 2 0 0 0 10 21 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 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 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01961565 > 11.8157 > 0.000146303 > 1 > ZINC01961565-1305 $$$$ ZINC01961566 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.7958 2.0425 0.2649 C 0 0 0 0 0 0 -2.4460 1.3576 0.2112 C 0 0 0 0 0 0 -2.3587 -0.0443 0.3266 C 0 0 0 0 0 0 -1.1032 -0.6856 0.2804 C 0 0 0 0 0 0 0.0742 0.0762 0.1185 C 0 0 0 0 0 0 -0.0144 1.4800 0.0055 C 0 0 0 0 0 0 -1.2715 2.1201 0.0524 C 0 0 0 0 0 0 1.2313 2.2519 -0.1627 C 0 0 0 0 0 0 1.2580 3.4813 -0.2673 O 0 0 0 0 0 0 2.4753 1.4711 -0.2048 C 0 0 0 0 0 0 2.4623 0.1178 -0.1078 C 0 0 0 0 0 0 1.2861 -0.5765 0.0777 O 0 0 0 0 0 0 3.6668 -0.7397 -0.0995 C 0 0 0 0 0 0 3.6062 -1.9949 -0.7398 C 0 0 0 0 0 0 4.7290 -2.8455 -0.7559 C 0 0 0 0 0 0 5.9354 -2.4521 -0.1256 C 0 0 0 0 0 0 5.9877 -1.1993 0.5162 C 0 0 0 0 0 0 4.8665 -0.3474 0.5330 C 0 0 0 0 0 0 7.0798 -3.2182 -0.0917 O 0 0 0 0 0 0 7.0582 -4.4830 -0.7366 C 0 0 0 0 0 0 3.5839 2.2058 -0.3818 O 0 0 0 0 0 0 -1.0139 -2.1936 0.4058 C 0 0 0 0 0 0 -4.0639 2.2644 1.2981 H 0 0 0 0 0 0 -3.7818 2.9781 -0.2949 H 0 0 0 0 0 0 -4.5717 1.4071 -0.1632 H 0 0 0 0 0 0 -3.2588 -0.6288 0.4523 H 0 0 0 0 0 0 -1.3304 3.1965 -0.0336 H 0 0 0 0 0 0 2.6939 -2.3093 -1.2256 H 0 0 0 0 0 0 4.6376 -3.7953 -1.2593 H 0 0 0 0 0 0 6.9008 -0.8898 1.0030 H 0 0 0 0 0 0 4.9360 0.6016 1.0429 H 0 0 0 0 0 0 8.0317 -4.9601 -0.6249 H 0 0 0 0 0 0 6.3140 -5.1446 -0.2915 H 0 0 0 0 0 0 6.8612 -4.3824 -1.8048 H 0 0 0 0 0 0 3.2777 3.1034 -0.4466 H 0 0 0 0 0 0 -0.3928 -2.4636 1.2603 H 0 0 0 0 0 0 -1.9967 -2.6449 0.5427 H 0 0 0 0 0 0 -0.5644 -2.6194 -0.4915 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 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 10 1 0 0 0 10 11 2 0 0 0 10 21 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 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 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 END > ZINC01961566 > 10.9182 > 0.00014983 > 1 > ZINC01961566-1306 $$$$ ZINC01993830 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.8989 7.1482 0.3504 C 0 0 0 0 0 0 -6.4754 6.6324 0.3109 C 0 0 0 0 0 0 -6.1882 5.3143 0.7189 C 0 0 0 0 0 0 -4.8641 4.8359 0.6838 C 0 0 0 0 0 0 -3.8143 5.6693 0.2411 C 0 0 0 0 0 0 -4.1057 6.9924 -0.1636 C 0 0 0 0 0 0 -5.4305 7.4698 -0.1291 C 0 0 0 0 0 0 -2.4360 5.1384 0.2331 C 0 0 0 0 0 0 -1.3388 5.9221 0.2501 C 0 0 0 0 0 0 0.0169 5.3662 0.1745 C 0 0 0 0 0 0 0.9274 6.2471 -0.0136 N 0 0 0 0 0 0 2.2144 5.6876 -0.2553 O 0 0 0 0 0 0 0.1156 3.8760 0.3113 C 0 0 0 0 0 0 1.3125 3.1505 0.5458 C 0 0 0 0 0 0 1.3054 1.7477 0.6801 C 0 0 0 0 0 0 0.0913 1.0436 0.6025 C 0 0 0 0 0 0 -1.1130 1.7436 0.4047 C 0 0 0 0 0 0 -1.1045 3.1495 0.2692 C 0 0 0 0 0 0 -2.3231 3.7736 0.1070 O 0 0 0 0 0 0 -2.4261 0.9875 0.3436 C 0 0 0 0 0 0 2.6027 1.0037 0.9221 C 0 0 0 0 0 0 -8.1065 7.6046 1.3184 H 0 0 0 0 0 0 -8.0639 7.8964 -0.4254 H 0 0 0 0 0 0 -8.6114 6.3381 0.1920 H 0 0 0 0 0 0 -6.9802 4.6643 1.0619 H 0 0 0 0 0 0 -4.6573 3.8247 1.0032 H 0 0 0 0 0 0 -3.3270 7.6510 -0.5168 H 0 0 0 0 0 0 -5.6400 8.4819 -0.4441 H 0 0 0 0 0 0 -1.4001 6.9972 0.3176 H 0 0 0 0 0 0 2.7378 6.4580 -0.4260 H 0 0 0 0 0 0 2.2600 3.6503 0.6510 H 0 0 0 0 0 0 0.0828 -0.0317 0.7090 H 0 0 0 0 0 0 -3.0801 1.3047 1.1562 H 0 0 0 0 0 0 -2.9323 1.1886 -0.6010 H 0 0 0 0 0 0 -2.2756 -0.0889 0.4265 H 0 0 0 0 0 0 3.4253 1.4762 0.3843 H 0 0 0 0 0 0 2.8427 1.0026 1.9856 H 0 0 0 0 0 0 2.5316 -0.0305 0.5842 H 0 0 0 0 0 0 1 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 19 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 13 1 0 0 0 11 12 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 21 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01993830 > 26.2092 > 8.64242e-05 > 1 > ZINC01993830-1307 $$$$ ZINC01993844 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.6393 -8.4524 -0.3004 C 0 0 0 0 0 0 1.8487 -6.9530 -0.2540 C 0 0 0 0 0 0 0.7915 -6.1018 0.1252 C 0 0 0 0 0 0 0.9856 -4.7075 0.1648 C 0 0 0 0 0 0 2.2367 -4.1490 -0.1762 C 0 0 0 0 0 0 3.2946 -5.0069 -0.5565 C 0 0 0 0 0 0 3.0994 -6.4014 -0.5968 C 0 0 0 0 0 0 2.4098 -2.6826 -0.1090 C 0 0 0 0 0 0 3.6126 -2.0831 0.0033 C 0 0 0 0 0 0 3.7586 -0.6240 0.0601 C 0 0 0 0 0 0 4.9408 -0.2387 0.3688 N 0 0 0 0 0 0 5.0461 1.1656 0.5753 O 0 0 0 0 0 0 2.5167 0.1656 -0.2334 C 0 0 0 0 0 0 2.4598 1.5655 -0.4608 C 0 0 0 0 0 0 1.2435 2.2226 -0.7444 C 0 0 0 0 0 0 0.0477 1.4771 -0.8229 C 0 0 0 0 0 0 0.0937 0.0840 -0.6302 C 0 0 0 0 0 0 1.3084 -0.5699 -0.3486 C 0 0 0 0 0 0 1.2564 -1.9392 -0.2073 O 0 0 0 0 0 0 -1.2802 2.1485 -1.1243 C 0 0 0 0 0 0 1.2423 3.7246 -0.9686 C 0 0 0 0 0 0 1.2900 -8.7526 -1.2886 H 0 0 0 0 0 0 2.5681 -8.9824 -0.0879 H 0 0 0 0 0 0 0.8985 -8.7652 0.4360 H 0 0 0 0 0 0 -0.1726 -6.5125 0.3880 H 0 0 0 0 0 0 0.1671 -4.0684 0.4629 H 0 0 0 0 0 0 4.2596 -4.6123 -0.8353 H 0 0 0 0 0 0 3.9147 -7.0447 -0.8951 H 0 0 0 0 0 0 4.5289 -2.6464 0.0882 H 0 0 0 0 0 0 5.9490 1.2602 0.8446 H 0 0 0 0 0 0 3.3500 2.1692 -0.4437 H 0 0 0 0 0 0 -0.8091 -0.5042 -0.7037 H 0 0 0 0 0 0 -1.5119 2.8949 -0.3643 H 0 0 0 0 0 0 -1.2474 2.6405 -2.0965 H 0 0 0 0 0 0 -2.0969 1.4264 -1.1426 H 0 0 0 0 0 0 0.6001 4.2188 -0.2395 H 0 0 0 0 0 0 2.2432 4.1454 -0.8692 H 0 0 0 0 0 0 0.8791 3.9609 -1.9689 H 0 0 0 0 0 0 1 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 19 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 13 1 0 0 0 11 12 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 21 1 0 0 0 16 17 2 0 0 0 16 20 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 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01993844 > 26.2907 > 8.50862e-05 > 1 > ZINC01993844-1308 $$$$ ZINC01998241 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.5374 1.2753 -0.5472 C 0 0 0 0 0 0 -0.7992 1.5813 0.8855 N 0 3 0 0 0 0 0.1911 0.8584 1.7282 C 0 0 0 0 0 0 -0.5749 3.0410 1.0808 C 0 0 0 0 0 0 -2.2293 1.1375 1.2595 C 0 0 0 0 0 0 -3.2031 2.0544 1.7308 C 0 0 0 0 0 0 -4.5022 1.6038 2.0356 C 0 0 0 0 0 0 -4.8439 0.2497 1.8623 C 0 0 0 0 0 0 -3.8916 -0.6721 1.3861 C 0 0 0 0 0 0 -2.5778 -0.2260 1.1108 C 0 0 0 0 0 0 -4.2709 -1.9848 1.2231 O 0 0 0 0 0 0 -4.0541 -2.6479 0.0538 C 0 0 0 0 0 0 -3.4916 -2.1435 -0.9229 O 0 0 0 0 0 0 -4.5486 -4.0541 0.0814 C 0 0 0 0 0 0 -5.1779 -4.6067 1.2240 C 0 0 0 0 0 0 -5.6296 -5.9412 1.2177 C 0 0 0 0 0 0 -5.4596 -6.7399 0.0712 C 0 0 0 0 0 0 -4.8368 -6.2012 -1.0701 C 0 0 0 0 0 0 -4.3851 -4.8670 -1.0642 C 0 0 0 0 0 0 -5.8878 -8.0078 0.0669 N 0 0 0 0 0 0 -0.5837 0.2059 -0.7567 H 0 0 0 0 0 0 0.4512 1.6175 -0.8578 H 0 0 0 0 0 0 -1.2729 1.7634 -1.1893 H 0 0 0 0 0 0 1.2113 1.1844 1.5179 H 0 0 0 0 0 0 0.0004 1.0334 2.7886 H 0 0 0 0 0 0 0.1626 -0.2194 1.5648 H 0 0 0 0 0 0 -1.2495 3.6359 0.4625 H 0 0 0 0 0 0 -0.7189 3.3326 2.1227 H 0 0 0 0 0 0 0.4419 3.3296 0.8082 H 0 0 0 0 0 0 -2.9992 3.1058 1.8696 H 0 0 0 0 0 0 -5.2483 2.2993 2.3967 H 0 0 0 0 0 0 -5.8482 -0.0831 2.0896 H 0 0 0 0 0 0 -1.8538 -0.9464 0.7590 H 0 0 0 0 0 0 -5.3252 -4.0220 2.1200 H 0 0 0 0 0 0 -6.1061 -6.3443 2.0998 H 0 0 0 0 0 0 -4.7000 -6.8033 -1.9569 H 0 0 0 0 0 0 -3.9109 -4.4722 -1.9517 H 0 0 0 0 0 0 -5.8576 -8.5719 -0.7706 H 0 0 0 0 0 0 -6.4172 -8.3906 0.8373 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 10 33 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 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M CHG 1 2 1 M END > ZINC01998241 > 37.4393 > 0.0001051 > 1 > ZINC01998241-1309 $$$$ ZINC02009400 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.7626 1.6471 -3.7088 C 0 0 0 0 0 0 -0.0353 1.1934 -2.4378 C 0 0 0 0 0 0 -0.7805 1.5996 -1.1577 C 0 0 0 0 0 0 -0.0544 1.1472 0.1177 C 0 0 0 0 0 0 -0.7789 1.5504 1.3598 C 0 0 0 0 0 0 -1.7568 0.8006 1.8873 N 0 0 0 0 0 0 -2.2786 1.4300 3.0142 C 0 0 0 0 0 0 -1.7021 2.6893 3.3523 C 0 0 0 0 0 0 -0.4443 3.0832 2.1791 S 0 0 0 0 0 0 -2.1617 3.4075 4.4755 C 0 0 0 0 0 0 -1.6056 4.6560 4.8286 C 0 0 0 0 0 0 -2.0892 5.3460 5.9576 C 0 0 0 0 0 0 -3.1261 4.7937 6.7349 C 0 0 0 0 0 0 -3.6856 3.5484 6.3881 C 0 0 0 0 0 0 -3.2036 2.8565 5.2594 C 0 0 0 0 0 0 -3.3197 0.9387 3.8430 C 0 0 0 0 0 0 -3.9076 -0.2375 3.5823 N 0 0 0 0 0 0 -0.2113 1.3457 -4.6003 H 0 0 0 0 0 0 -1.7592 1.2094 -3.7753 H 0 0 0 0 0 0 -0.8696 2.7320 -3.7403 H 0 0 0 0 0 0 0.9698 1.6180 -2.4315 H 0 0 0 0 0 0 0.0896 0.1099 -2.4655 H 0 0 0 0 0 0 -1.7850 1.1741 -1.1731 H 0 0 0 0 0 0 -0.9043 2.6835 -1.1406 H 0 0 0 0 0 0 0.0681 0.0631 0.1167 H 0 0 0 0 0 0 0.9502 1.5717 0.1468 H 0 0 0 0 0 0 -0.8093 5.0971 4.2452 H 0 0 0 0 0 0 -1.6638 6.3032 6.2295 H 0 0 0 0 0 0 -3.4923 5.3291 7.6002 H 0 0 0 0 0 0 -4.4803 3.1426 6.9976 H 0 0 0 0 0 0 -3.5888 -0.7625 2.7754 H 0 0 0 0 0 0 -4.6544 -0.6457 4.1220 H 0 0 0 0 0 0 -3.7312 1.6599 4.9127 N 0 3 0 0 0 0 -4.4791 1.3071 5.5093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 33 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC02009400 > 16.625 > 9.77435e-05 > 1 > ZINC02009400-1310 $$$$ ZINC02022163 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9074 2.7007 0.6621 C 0 0 0 0 0 0 -0.0640 1.5286 0.6428 C 0 0 0 0 0 0 0.3113 0.4319 1.0475 O 0 0 0 0 0 0 -1.2934 1.8002 0.1815 N 0 0 0 0 0 0 -2.4319 0.9634 0.0384 C 0 0 0 0 0 0 -2.3744 -0.4508 0.0719 C 0 0 0 0 0 0 -3.5280 -1.2379 -0.1387 C 0 0 0 0 0 0 -3.8054 -2.6508 -0.1684 C 0 0 0 0 0 0 -3.0387 -3.8258 0.0054 C 0 0 0 0 0 0 -3.6322 -5.0999 -0.0890 C 0 0 0 0 0 0 -5.0082 -5.2196 -0.3599 C 0 0 0 0 0 0 -5.7920 -4.0642 -0.5366 C 0 0 0 0 0 0 -5.1966 -2.7911 -0.4420 C 0 0 0 0 0 0 -5.7562 -1.5249 -0.5765 N 0 0 0 0 0 0 -6.7271 -1.3323 -0.7710 H 0 0 0 0 0 0 -4.7578 -0.5715 -0.3979 C 0 0 0 0 0 0 -4.8237 0.8335 -0.4396 C 0 0 0 0 0 0 -3.6675 1.6105 -0.2158 C 0 0 0 0 0 0 -3.7533 2.9647 -0.2431 N 0 0 0 0 0 0 -4.4815 3.6588 -1.2980 C 0 0 0 0 0 0 -3.5311 3.7581 0.9614 C 0 0 0 0 0 0 1.8810 2.3803 1.0343 H 0 0 0 0 0 0 1.0427 3.1018 -0.3422 H 0 0 0 0 0 0 0.5380 3.4926 1.3132 H 0 0 0 0 0 0 -1.4990 2.7577 -0.0630 H 0 0 0 0 0 0 -1.4449 -0.9695 0.2441 H 0 0 0 0 0 0 -1.9824 -3.7401 0.2147 H 0 0 0 0 0 0 -3.0288 -5.9856 0.0476 H 0 0 0 0 0 0 -5.4618 -6.1974 -0.4316 H 0 0 0 0 0 0 -6.8475 -4.1588 -0.7441 H 0 0 0 0 0 0 -5.7707 1.3148 -0.6283 H 0 0 0 0 0 0 -5.5332 3.7732 -1.0320 H 0 0 0 0 0 0 -4.0637 4.6516 -1.4699 H 0 0 0 0 0 0 -4.4252 3.1077 -2.2382 H 0 0 0 0 0 0 -3.2092 3.1352 1.7981 H 0 0 0 0 0 0 -2.7673 4.5171 0.7890 H 0 0 0 0 0 0 -4.4492 4.2635 1.2642 H 0 0 0 0 0 0 1 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 18 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02022163 > -2.34914 > 0.00011939 > 1 > ZINC02022163-1311 $$$$ ZINC02022863 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -13.3780 4.8414 -2.7955 C 0 0 0 0 0 0 -11.8808 4.5124 -2.7881 C 0 0 0 0 0 0 -11.3206 4.3551 -1.3673 C 0 0 0 0 0 0 -9.8207 4.0257 -1.3602 C 0 0 0 0 0 0 -9.2572 3.8678 0.0591 C 0 0 0 0 0 0 -7.7759 3.5432 0.0486 C 0 0 0 0 0 0 -6.8229 4.5804 0.0713 C 0 0 0 0 0 0 -5.4476 4.2778 0.0561 C 0 0 0 0 0 0 -5.0025 2.9362 0.0170 C 0 0 0 0 0 0 -5.9676 1.9012 -0.0085 C 0 0 0 0 0 0 -7.3435 2.2029 0.0067 C 0 0 0 0 0 0 -3.5635 2.6459 0.0018 C 0 0 0 0 0 0 -2.5988 3.5793 -0.0243 N 0 0 0 0 0 0 -1.3232 3.0325 -0.0347 N 0 0 0 0 0 0 -1.3570 1.7019 -0.0114 C 0 0 0 0 0 0 -2.9563 0.9860 0.0246 S 0 0 0 0 0 0 -0.2192 0.9219 -0.0133 N 0 0 0 0 0 0 -13.9584 4.0541 -2.3134 H 0 0 0 0 0 0 -13.5801 5.7761 -2.2716 H 0 0 0 0 0 0 -13.7476 4.9474 -3.8158 H 0 0 0 0 0 0 -11.3376 5.3003 -3.3120 H 0 0 0 0 0 0 -11.7120 3.5948 -3.3535 H 0 0 0 0 0 0 -11.8677 3.5679 -0.8464 H 0 0 0 0 0 0 -11.4930 5.2742 -0.8053 H 0 0 0 0 0 0 -9.2723 4.8124 -1.8804 H 0 0 0 0 0 0 -9.6464 3.1070 -1.9221 H 0 0 0 0 0 0 -9.7916 3.0791 0.5904 H 0 0 0 0 0 0 -9.4174 4.7830 0.6309 H 0 0 0 0 0 0 -7.1414 5.6126 0.0979 H 0 0 0 0 0 0 -4.7315 5.0873 0.0737 H 0 0 0 0 0 0 -5.6723 0.8637 -0.0427 H 0 0 0 0 0 0 -8.0668 1.4004 -0.0170 H 0 0 0 0 0 0 -0.2778 -0.0483 0.2521 H 0 0 0 0 0 0 0.6618 1.3840 0.1536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC02022863 > -0.0951479 > 0.000128519 > 1 > ZINC02022863-1312 $$$$ ZINC02023791 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.4403 -5.6948 0.1898 C 0 0 0 0 0 0 7.1149 -4.9605 0.4182 C 0 0 0 0 0 0 5.9327 -5.6647 -0.2623 C 0 0 0 0 0 0 4.6934 -4.9395 -0.0246 N 0 0 0 0 0 0 3.5086 -5.3080 -0.5299 C 0 0 0 0 0 0 3.3643 -6.3000 -1.2422 O 0 0 0 0 0 0 2.3479 -4.4288 -0.1565 C 0 0 0 0 0 0 2.4901 -3.0309 -0.2714 C 0 0 0 0 0 0 1.4168 -2.1755 0.0367 C 0 0 0 0 0 0 0.2037 -2.7626 0.4499 C 0 0 0 0 0 0 0.0484 -4.1120 0.5565 N 0 3 0 0 0 0 1.0958 -4.9533 0.2673 C 0 0 0 0 0 0 0.8392 -6.2639 0.4308 N 0 0 0 0 0 0 -1.0937 -4.5932 0.9171 O 0 5 0 0 0 0 1.5490 -0.7119 -0.0805 C 0 0 0 0 0 0 0.5041 0.0660 -0.6293 C 0 0 0 0 0 0 0.6266 1.4644 -0.7439 C 0 0 0 0 0 0 1.8000 2.1065 -0.3080 C 0 0 0 0 0 0 2.8483 1.3464 0.2419 C 0 0 0 0 0 0 2.7216 -0.0521 0.3534 C 0 0 0 0 0 0 8.4033 -6.7099 0.5870 H 0 0 0 0 0 0 8.6785 -5.7602 -0.8725 H 0 0 0 0 0 0 9.2635 -5.1766 0.6825 H 0 0 0 0 0 0 7.2046 -3.9402 0.0424 H 0 0 0 0 0 0 6.9321 -4.8835 1.4911 H 0 0 0 0 0 0 5.8292 -6.6841 0.1153 H 0 0 0 0 0 0 6.1055 -5.7421 -1.3378 H 0 0 0 0 0 0 4.7148 -4.1503 0.6001 H 0 0 0 0 0 0 3.4199 -2.6113 -0.6289 H 0 0 0 0 0 0 -0.6842 -2.2078 0.7110 H 0 0 0 0 0 0 -0.1559 -6.4127 0.5812 H 0 0 0 0 0 0 1.2963 -6.9118 -0.1968 H 0 0 0 0 0 0 -0.4015 -0.4092 -0.9780 H 0 0 0 0 0 0 -0.1805 2.0443 -1.1682 H 0 0 0 0 0 0 1.8947 3.1796 -0.3943 H 0 0 0 0 0 0 3.7490 1.8371 0.5816 H 0 0 0 0 0 0 3.5327 -0.6164 0.7891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 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 15 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 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 M CHG 2 11 1 14 -1 M END > ZINC02023791 > 10.8231 > 7.90903e-05 > 1 > ZINC02023791-1313 $$$$ ZINC02026515 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.1167 1.2666 1.9825 C 0 0 0 0 0 0 -2.9041 1.1715 0.4646 C 0 0 1 0 0 0 -3.0464 0.1308 0.1668 H 0 0 0 0 0 0 -3.9308 2.0195 -0.3230 C 0 0 0 0 0 0 -3.4988 2.4105 -1.7123 C 0 0 0 0 0 0 -3.4673 3.6898 -2.2081 C 0 0 0 0 0 0 -3.0087 3.6590 -3.5141 N 0 0 0 0 0 0 -2.9022 4.4813 -4.0888 H 0 0 0 0 0 0 -2.7335 2.3658 -3.9047 C 0 0 0 0 0 0 -3.0420 1.5500 -2.7763 C 0 0 0 0 0 0 -2.8408 0.1564 -2.9185 C 0 0 0 0 0 0 -2.3554 -0.3960 -4.1220 C 0 0 0 0 0 0 -2.0615 0.4365 -5.2188 C 0 0 0 0 0 0 -2.2513 1.8265 -5.1103 C 0 0 0 0 0 0 -1.5372 1.5551 0.1231 N 0 0 0 0 0 0 -0.5068 0.6557 -0.0512 C 0 0 0 0 0 0 -0.5412 -0.5536 0.1705 O 0 0 0 0 0 0 0.5445 1.3161 -0.5345 O 0 0 0 0 0 0 1.7236 0.5965 -0.8528 C 0 0 0 0 0 0 2.6872 1.5045 -1.6230 C 0 0 0 0 0 0 3.2336 2.8606 -0.6015 Cl 0 0 0 0 0 0 -4.1274 0.9620 2.2555 H 0 0 0 0 0 0 -2.4245 0.6140 2.5163 H 0 0 0 0 0 0 -2.9640 2.2828 2.3471 H 0 0 0 0 0 0 -4.8791 1.4824 -0.3678 H 0 0 0 0 0 0 -4.1444 2.9263 0.2443 H 0 0 0 0 0 0 -3.7358 4.6220 -1.7293 H 0 0 0 0 0 0 -3.0551 -0.4934 -2.0841 H 0 0 0 0 0 0 -2.2090 -1.4645 -4.2010 H 0 0 0 0 0 0 -1.6925 0.0077 -6.1401 H 0 0 0 0 0 0 -2.0290 2.4698 -5.9475 H 0 0 0 0 0 0 -1.3464 2.4990 -0.1743 H 0 0 0 0 0 0 2.1901 0.2259 0.0609 H 0 0 0 0 0 0 1.4716 -0.2702 -1.4662 H 0 0 0 0 0 0 3.5719 0.9514 -1.9382 H 0 0 0 0 0 0 2.2127 1.9193 -2.5127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02026515 > 2_S_15_4_1_3 > -17.9383 > 7.10262e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC02026515-1314 $$$$ ZINC02026520 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.8981 0.6710 1.0752 C 0 0 0 0 0 0 4.3902 0.5556 1.3471 C 0 0 2 0 0 0 4.2085 -0.3439 1.9398 H 0 0 0 0 0 0 3.5801 0.4223 0.0389 C 0 0 0 0 0 0 2.1095 0.6755 0.2142 C 0 0 0 0 0 0 1.1765 -0.2260 0.6599 C 0 0 0 0 0 0 -0.0609 0.3951 0.7117 N 0 0 0 0 0 0 -0.9035 -0.0637 1.0235 H 0 0 0 0 0 0 0.0341 1.7095 0.3052 C 0 0 0 0 0 0 1.4070 1.9095 -0.0216 C 0 0 0 0 0 0 1.7848 3.1969 -0.4703 C 0 0 0 0 0 0 0.8383 4.2362 -0.5872 C 0 0 0 0 0 0 -0.5116 4.0087 -0.2563 C 0 0 0 0 0 0 -0.9175 2.7378 0.1918 C 0 0 0 0 0 0 3.9189 1.6962 2.1277 N 0 0 0 0 0 0 4.0023 1.7814 3.5007 C 0 0 0 0 0 0 4.5656 0.9893 4.2540 O 0 0 0 0 0 0 3.3565 2.8804 3.8892 O 0 0 0 0 0 0 3.2517 3.1655 5.2735 C 0 0 0 0 0 0 2.3333 4.3741 5.4804 C 0 0 0 0 0 0 0.6661 3.9921 4.9750 Cl 0 0 0 0 0 0 6.1360 1.5732 0.5110 H 0 0 0 0 0 0 6.4653 0.7011 2.0064 H 0 0 0 0 0 0 6.2585 -0.1846 0.5034 H 0 0 0 0 0 0 3.7435 -0.5672 -0.3900 H 0 0 0 0 0 0 3.9727 1.1224 -0.6996 H 0 0 0 0 0 0 1.3020 -1.2589 0.9555 H 0 0 0 0 0 0 2.8162 3.3816 -0.7282 H 0 0 0 0 0 0 1.1492 5.2125 -0.9325 H 0 0 0 0 0 0 -1.2335 4.8086 -0.3457 H 0 0 0 0 0 0 -1.9498 2.5588 0.4498 H 0 0 0 0 0 0 3.3429 2.3951 1.6832 H 0 0 0 0 0 0 2.8587 2.3002 5.8098 H 0 0 0 0 0 0 4.2449 3.3743 5.6731 H 0 0 0 0 0 0 2.3008 4.6609 6.5313 H 0 0 0 0 0 0 2.6731 5.2348 4.9042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02026520 > 2_R_15_4_1_3 > -17.8922 > 7.5992e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC02026520-1315 $$$$ ZINC02035552 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.6028 7.5950 -3.5196 C 0 0 0 0 0 0 1.7337 6.3364 -3.4205 C 0 0 0 0 0 0 1.4309 5.9459 -1.9669 C 0 0 0 0 0 0 0.5554 4.6816 -1.8704 C 0 0 0 0 0 0 0.1825 4.2644 -0.4215 C 0 0 2 0 0 0 -0.0249 5.1626 0.1608 H 0 0 0 0 0 0 1.3078 3.5062 0.2959 C 0 0 0 0 0 0 2.4014 4.0428 0.4565 O 0 0 0 0 0 0 1.1075 2.2667 0.7425 N 0 0 0 0 0 0 -0.0315 1.5387 0.6821 C 0 0 0 0 0 0 0.0461 -0.0123 1.2985 S 0 0 0 0 0 0 -1.1314 2.1592 0.1274 N 0 0 0 0 0 0 -1.1126 3.4259 -0.3782 C 0 0 0 0 0 0 -2.1277 3.9700 -0.8222 O 0 0 0 0 0 0 -2.3838 1.4680 0.0639 C 0 0 0 0 0 0 -2.7166 0.7034 -1.0781 C 0 0 0 0 0 0 -3.9513 0.0293 -1.1415 C 0 0 0 0 0 0 -4.8598 0.1176 -0.0691 C 0 0 0 0 0 0 -4.5351 0.8821 1.0681 C 0 0 0 0 0 0 -3.3016 1.5579 1.1360 C 0 0 0 0 0 0 2.1115 8.4525 -3.0587 H 0 0 0 0 0 0 3.5633 7.4524 -3.0231 H 0 0 0 0 0 0 2.8031 7.8487 -4.5609 H 0 0 0 0 0 0 2.2389 5.5119 -3.9256 H 0 0 0 0 0 0 0.8001 6.5026 -3.9600 H 0 0 0 0 0 0 0.9275 6.7760 -1.4690 H 0 0 0 0 0 0 2.3721 5.7961 -1.4368 H 0 0 0 0 0 0 1.0681 3.8547 -2.3644 H 0 0 0 0 0 0 -0.3507 4.8512 -2.4547 H 0 0 0 0 0 0 1.8980 1.8162 1.1777 H 0 0 0 0 0 0 -2.0277 0.6291 -1.9067 H 0 0 0 0 0 0 -4.2017 -0.5562 -2.0141 H 0 0 0 0 0 0 -5.8067 -0.4006 -0.1193 H 0 0 0 0 0 0 -5.2332 0.9505 1.8897 H 0 0 0 0 0 0 -3.0635 2.1421 2.0127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02035552 > 5_R_13_7_4_6 > 0.562622 > 5.88793e-05 > 1 > 5_R_13_7_4_6 > 5_R_13_7_4_6 > ZINC02035552-1316 $$$$ ZINC02079715 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.4805 -1.3044 -0.4583 C 0 0 0 0 0 0 -6.6724 -0.4792 0.5219 C 0 0 0 0 0 0 -7.1918 -0.2097 1.8144 C 0 0 0 0 0 0 -6.4542 0.5555 2.7457 C 0 0 0 0 0 0 -5.1959 1.0328 2.3424 C 0 0 0 0 0 0 -4.6768 0.7746 1.0828 C 0 0 0 0 0 0 -5.3999 0.0144 0.1459 C 0 0 0 0 0 0 -3.3597 1.4078 0.9851 C 0 0 0 0 0 0 -2.6095 1.3616 -0.0485 N 0 0 0 0 0 0 -1.3682 1.9956 -0.0513 C 0 0 0 0 0 0 -0.2118 1.2935 0.3485 C 0 0 0 0 0 0 1.0480 1.9262 0.3288 C 0 0 0 0 0 0 1.1537 3.2634 -0.1049 C 0 0 0 0 0 0 0.0039 3.9672 -0.5173 C 0 0 0 0 0 0 -1.2533 3.3295 -0.4956 C 0 0 0 0 0 0 0.1180 5.4023 -0.9874 C 0 0 0 0 0 0 2.2837 1.1686 0.7676 C 0 0 0 0 0 0 -3.1773 2.0702 2.3530 C 0 0 0 0 0 0 -2.2155 2.7264 2.7478 O 0 0 0 0 0 0 -4.2813 1.8017 3.0657 N 0 0 0 0 0 0 -7.3040 -2.3672 -0.2911 H 0 0 0 0 0 0 -8.5472 -1.1103 -0.3430 H 0 0 0 0 0 0 -7.2065 -1.0695 -1.4875 H 0 0 0 0 0 0 -8.1627 -0.5923 2.0958 H 0 0 0 0 0 0 -6.8491 0.7615 3.7301 H 0 0 0 0 0 0 -4.9818 -0.1801 -0.8319 H 0 0 0 0 0 0 -0.2947 0.2670 0.6737 H 0 0 0 0 0 0 2.1185 3.7494 -0.1230 H 0 0 0 0 0 0 -2.1348 3.8640 -0.8174 H 0 0 0 0 0 0 0.2507 5.4337 -2.0689 H 0 0 0 0 0 0 -0.7805 5.9652 -0.7333 H 0 0 0 0 0 0 0.9687 5.8993 -0.5205 H 0 0 0 0 0 0 2.7106 0.6258 -0.0758 H 0 0 0 0 0 0 3.0402 1.8494 1.1588 H 0 0 0 0 0 0 2.0397 0.4516 1.5520 H 0 0 0 0 0 0 -4.4324 2.1169 4.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC02079715 > 39.5029 > 0.000136035 > 1 > ZINC02079715-1317 $$$$ ZINC02079717 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.1929 -3.2224 -0.3416 C 0 0 0 0 0 0 -5.3923 -2.3189 0.5735 C 0 0 0 0 0 0 -5.9166 -1.9538 1.8404 C 0 0 0 0 0 0 -5.1884 -1.1099 2.7091 C 0 0 0 0 0 0 -3.9356 -0.6506 2.2692 C 0 0 0 0 0 0 -3.4135 -0.9989 1.0327 C 0 0 0 0 0 0 -4.1273 -1.8380 0.1581 C 0 0 0 0 0 0 -2.1048 -0.3581 0.8846 C 0 0 0 0 0 0 -1.3546 -0.4738 -0.1436 N 0 0 0 0 0 0 -0.1200 0.1709 -0.1962 C 0 0 0 0 0 0 -0.0124 1.4462 -0.7854 C 0 0 0 0 0 0 1.2369 2.0899 -0.8564 C 0 0 0 0 0 0 2.3940 1.4631 -0.3483 C 0 0 0 0 0 0 2.2939 0.1757 0.2315 C 0 0 0 0 0 0 1.0380 -0.4642 0.2987 C 0 0 0 0 0 0 3.5183 -0.5294 0.7862 C 0 0 0 0 0 0 3.7282 2.1818 -0.4324 C 0 0 0 0 0 0 -1.9308 0.4108 2.1968 C 0 0 0 0 0 0 -0.9781 1.1090 2.5377 O 0 0 0 0 0 0 -3.0308 0.1837 2.9297 N 0 0 0 0 0 0 -6.8966 -2.6337 -0.9307 H 0 0 0 0 0 0 -5.5399 -3.7628 -1.0279 H 0 0 0 0 0 0 -6.7563 -3.9577 0.2337 H 0 0 0 0 0 0 -6.8844 -2.3221 2.1499 H 0 0 0 0 0 0 -5.5866 -0.8316 3.6741 H 0 0 0 0 0 0 -3.7083 -2.0998 -0.8035 H 0 0 0 0 0 0 -0.8894 1.9360 -1.1813 H 0 0 0 0 0 0 1.2984 3.0706 -1.3040 H 0 0 0 0 0 0 0.9562 -1.4478 0.7367 H 0 0 0 0 0 0 4.2642 -0.6716 0.0042 H 0 0 0 0 0 0 3.9628 0.0571 1.5903 H 0 0 0 0 0 0 3.2644 -1.5101 1.1889 H 0 0 0 0 0 0 4.4381 1.6006 -1.0210 H 0 0 0 0 0 0 3.6245 3.1598 -0.9027 H 0 0 0 0 0 0 4.1424 2.3326 0.5645 H 0 0 0 0 0 0 -3.1862 0.5699 3.8463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC02079717 > 36.9042 > 7.87698e-05 > 1 > ZINC02079717-1318 $$$$ ZINC02099412 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.4067 2.7135 0.6467 C 0 0 0 0 0 0 5.1342 3.4690 0.4364 C 0 0 0 0 0 0 3.8442 3.0773 0.6552 C 0 0 0 0 0 0 3.0049 4.1673 0.2986 C 0 0 0 0 0 0 3.7861 5.1954 -0.1506 C 0 0 0 0 0 0 5.1080 4.7735 -0.0486 N 0 0 0 0 0 0 6.2737 5.5665 -0.4075 C 0 0 0 0 0 0 3.4228 6.5506 -0.6747 C 0 0 0 0 0 0 1.5332 4.1962 0.3401 C 0 0 0 0 0 0 0.6975 3.1393 0.3727 C 0 0 0 0 0 0 -0.7387 3.2191 0.4598 C 0 0 0 0 0 0 -1.4399 4.2301 0.5328 O 0 0 0 0 0 0 -1.1499 1.9336 0.4470 N 0 0 0 0 0 0 -0.1031 1.0827 0.3518 C 0 0 0 0 0 0 -0.1337 -0.1444 0.3030 O 0 0 0 0 0 0 1.0100 1.8065 0.3073 N 0 0 0 0 0 0 -2.5182 1.5228 0.5212 C 0 0 0 0 0 0 -3.5021 2.1386 -0.2904 C 0 0 0 0 0 0 -4.8488 1.7338 -0.2159 C 0 0 0 0 0 0 -5.2298 0.7079 0.6688 C 0 0 0 0 0 0 -4.2618 0.0875 1.4801 C 0 0 0 0 0 0 -2.9149 0.4922 1.4081 C 0 0 0 0 0 0 7.0142 2.7084 -0.2585 H 0 0 0 0 0 0 6.9928 3.1544 1.4532 H 0 0 0 0 0 0 6.2029 1.6764 0.9139 H 0 0 0 0 0 0 3.5536 2.1145 1.0469 H 0 0 0 0 0 0 6.4720 5.4609 -1.4740 H 0 0 0 0 0 0 6.1030 6.6179 -0.1770 H 0 0 0 0 0 0 7.1502 5.2423 0.1522 H 0 0 0 0 0 0 3.6209 7.3194 0.0721 H 0 0 0 0 0 0 3.9911 6.7908 -1.5732 H 0 0 0 0 0 0 2.3671 6.6056 -0.9384 H 0 0 0 0 0 0 1.0897 5.1805 0.4031 H 0 0 0 0 0 0 1.9477 1.4570 0.2015 H 0 0 0 0 0 0 -3.2323 2.9294 -0.9757 H 0 0 0 0 0 0 -5.5899 2.2133 -0.8387 H 0 0 0 0 0 0 -6.2633 0.3973 0.7251 H 0 0 0 0 0 0 -4.5508 -0.7014 2.1591 H 0 0 0 0 0 0 -2.1883 0.0009 2.0394 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 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02099412 > 17.1196 > 5.19609e-05 > 1 > ZINC02099412-1319 $$$$ ZINC02104894 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8589 1.4390 -3.8628 C 0 0 0 0 0 0 -0.0759 1.0503 -2.6034 C 0 0 0 0 0 0 -0.7498 1.5454 -1.3154 C 0 0 0 0 0 0 0.0325 1.1574 -0.0526 C 0 0 0 0 0 0 -0.6451 1.6533 1.2101 C 0 0 0 0 0 0 -0.3336 2.9273 1.7276 C 0 0 0 0 0 0 -0.9636 3.3881 2.8996 C 0 0 0 0 0 0 -1.9057 2.5770 3.5678 C 0 0 0 0 0 0 -2.2239 1.3081 3.0412 C 0 0 0 0 0 0 -1.5951 0.8463 1.8687 C 0 0 0 0 0 0 -2.5793 3.0492 4.7810 C 0 0 0 0 0 0 -3.9313 3.2626 4.8759 C 0 0 0 0 0 0 -4.4094 3.8246 6.4491 S 0 0 0 0 0 0 -2.7635 3.7638 7.0123 C 0 0 0 0 0 0 -1.9054 3.3316 6.0241 C 0 0 0 0 0 0 -0.4934 3.1458 6.1447 C 0 0 0 0 0 0 0.6525 3.0040 6.2462 N 0 0 0 0 0 0 -2.5008 4.1321 8.3274 N 0 0 0 0 0 0 -1.8639 1.0158 -3.8501 H 0 0 0 0 0 0 -0.9525 2.5218 -3.9518 H 0 0 0 0 0 0 -0.3579 1.0752 -4.7604 H 0 0 0 0 0 0 0.9342 1.4573 -2.6687 H 0 0 0 0 0 0 0.0314 -0.0347 -2.5678 H 0 0 0 0 0 0 -1.7602 1.1388 -1.2529 H 0 0 0 0 0 0 -0.8572 2.6304 -1.3538 H 0 0 0 0 0 0 0.1422 0.0735 0.0039 H 0 0 0 0 0 0 1.0440 1.5638 -0.0971 H 0 0 0 0 0 0 0.3888 3.5561 1.2273 H 0 0 0 0 0 0 -0.7194 4.3675 3.2851 H 0 0 0 0 0 0 -2.9491 0.6821 3.5408 H 0 0 0 0 0 0 -1.8446 -0.1293 1.4770 H 0 0 0 0 0 0 -4.6751 3.1306 4.1043 H 0 0 0 0 0 0 -3.2310 4.4311 8.9590 H 0 0 0 0 0 0 -1.5797 4.1205 8.7452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02104894 > 25.7322 > 6.97533e-05 > 1 > ZINC02104894-1320 $$$$ ZINC02130508 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2216 3.8028 -0.0244 C 0 0 0 0 0 0 1.1230 2.2884 0.0040 C 0 0 0 0 0 0 -0.1388 1.6476 0.0164 C 0 0 0 0 0 0 -0.2369 0.2357 0.0431 C 0 0 0 0 0 0 0.9280 -0.5656 0.0578 C 0 0 0 0 0 0 2.1787 0.0764 0.0452 C 0 0 0 0 0 0 2.2709 1.4673 0.0191 C 0 0 0 0 0 0 3.6980 1.7875 0.0130 C 0 0 0 0 0 0 4.2344 2.8962 -0.0057 O 0 0 0 0 0 0 4.3493 0.4699 0.0354 C 0 0 0 0 0 0 5.6864 0.2937 0.0507 C 0 0 0 0 0 0 6.4469 -0.9714 0.0567 C 0 0 0 0 0 0 7.8312 -0.9152 0.3250 C 0 0 0 0 0 0 8.6122 -2.0867 0.3635 C 0 0 0 0 0 0 8.0178 -3.3509 0.1354 C 0 0 0 0 0 0 6.6366 -3.4080 -0.1283 C 0 0 0 0 0 0 5.8566 -2.2363 -0.1658 C 0 0 0 0 0 0 8.7011 -4.5468 0.1531 O 0 0 0 0 0 0 10.0962 -4.5169 0.4159 C 0 0 0 0 0 0 3.4074 -0.5284 0.0563 O 0 0 0 0 0 0 -1.4713 -0.3444 0.0546 O 0 0 0 0 0 0 1.7584 4.1659 0.8527 H 0 0 0 0 0 0 1.7590 4.1328 -0.9141 H 0 0 0 0 0 0 0.2351 4.2671 -0.0334 H 0 0 0 0 0 0 -1.0450 2.2367 0.0056 H 0 0 0 0 0 0 0.8748 -1.6437 0.0785 H 0 0 0 0 0 0 6.2920 1.1898 0.0343 H 0 0 0 0 0 0 8.3095 0.0363 0.5072 H 0 0 0 0 0 0 9.6661 -1.9871 0.5720 H 0 0 0 0 0 0 6.1702 -4.3660 -0.3052 H 0 0 0 0 0 0 4.8053 -2.3374 -0.3805 H 0 0 0 0 0 0 10.4880 -5.5337 0.3946 H 0 0 0 0 0 0 10.6320 -3.9415 -0.3403 H 0 0 0 0 0 0 10.3070 -4.1031 1.4029 H 0 0 0 0 0 0 -1.4543 -1.2886 0.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02130508 > 36.6611 > 0.000148484 > 1 > ZINC02130508-1321 $$$$ ZINC02130571 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.8506 -0.3307 7.3368 C 0 0 0 0 0 0 3.5822 -1.0452 6.8564 C 0 0 0 0 0 0 3.4853 -1.1047 5.3255 C 0 0 0 0 0 0 2.2160 -1.8219 4.8437 C 0 0 0 0 0 0 2.1506 -1.8657 3.3950 N 0 0 0 0 0 0 1.5468 -0.9009 2.6009 C 0 0 0 0 0 0 1.6536 -1.2401 1.2734 C 0 0 0 0 0 0 2.3852 -2.4759 1.2404 C 0 0 0 0 0 0 2.6830 -2.8555 2.5823 C 0 0 0 0 0 0 3.3933 -4.0345 2.8777 C 0 0 0 0 0 0 3.8275 -4.8676 1.8305 C 0 0 0 0 0 0 3.5507 -4.5132 0.4968 C 0 0 0 0 0 0 2.8394 -3.3305 0.2079 C 0 0 0 0 0 0 1.1374 -0.4799 0.0751 C 0 0 1 0 0 0 0.9605 -1.1610 -0.7579 H 0 0 0 0 0 0 -0.1263 0.3687 0.3308 C 0 0 0 0 0 0 0.3516 1.7829 0.0364 C 0 0 0 0 0 0 -0.3560 2.7782 0.1467 O 0 0 0 0 0 0 1.6189 1.7833 -0.3497 N 0 0 0 0 0 0 2.1523 0.5705 -0.3803 C 0 0 0 0 0 0 3.2988 0.3161 -0.7369 O 0 0 0 0 0 0 5.7484 -0.8382 6.9822 H 0 0 0 0 0 0 4.8846 0.6987 6.9785 H 0 0 0 0 0 0 4.8939 -0.3039 8.4260 H 0 0 0 0 0 0 2.7071 -0.5342 7.2602 H 0 0 0 0 0 0 3.5637 -2.0568 7.2644 H 0 0 0 0 0 0 4.3629 -1.6146 4.9246 H 0 0 0 0 0 0 3.5075 -0.0927 4.9186 H 0 0 0 0 0 0 1.3250 -1.3172 5.2194 H 0 0 0 0 0 0 2.1807 -2.8422 5.2277 H 0 0 0 0 0 0 1.0847 -0.0384 3.0607 H 0 0 0 0 0 0 3.6085 -4.2936 3.9025 H 0 0 0 0 0 0 4.3769 -5.7731 2.0480 H 0 0 0 0 0 0 3.8910 -5.1478 -0.3098 H 0 0 0 0 0 0 2.6469 -3.0648 -0.8202 H 0 0 0 0 0 0 -0.5126 0.2998 1.3467 H 0 0 0 0 0 0 -0.9301 0.1051 -0.3566 H 0 0 0 0 0 0 2.1247 2.6144 -0.6010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 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 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 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 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 M END > ZINC02130571 > 14_R_20_7_16_15 > -6.18598 > 7.39374e-05 > 1 > 14_R_20_7_16_15 > 14_R_20_7_16_15 > ZINC02130571-1322 $$$$ ZINC02131344 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0661 -2.8975 0.9728 C 0 0 0 0 0 0 0.1706 -4.1055 1.6901 C 0 0 0 0 0 0 -0.9593 -4.6736 2.3209 C 0 0 0 0 0 0 -2.1958 -3.9960 2.2243 C 0 0 0 0 0 0 -2.3035 -2.7879 1.5077 C 0 0 0 0 0 0 -1.1779 -2.2367 0.8537 C 0 0 0 0 0 0 -1.2880 -0.9116 0.0893 C 0 0 0 0 0 0 -1.6147 -1.0049 -1.3865 N 0 3 1 0 0 0 -2.9250 -1.7145 -1.5907 C 0 0 0 0 0 0 -4.1499 -0.9450 -1.0495 C 0 0 0 0 0 0 -4.2348 0.4516 -1.6638 C 0 0 0 0 0 0 -2.9060 1.1975 -1.4975 C 0 0 0 0 0 0 -1.7095 0.3646 -2.0392 C 0 0 1 0 0 0 -1.9436 0.1860 -3.0913 H 0 0 0 0 0 0 -0.3503 1.1389 -2.0507 C 0 0 1 0 0 0 -0.0334 1.3273 -1.0248 H 0 0 0 0 0 0 0.7250 0.2769 -2.7493 C 0 0 0 0 0 0 0.8156 -1.1220 -2.1415 C 0 0 0 0 0 0 -0.5671 -1.8006 -2.1104 C 0 0 0 0 0 0 -0.4186 2.5292 -2.7289 C 0 0 0 0 0 0 0.8395 3.1523 -2.6058 O 0 0 0 0 0 0 -0.8488 -5.9426 3.0708 N 0 3 0 0 0 0 -1.8623 -6.3896 3.5965 O 0 0 0 0 0 0 0.2480 -6.4882 3.1192 O 0 5 0 0 0 0 0.9640 -2.4917 0.5306 H 0 0 0 0 0 0 1.1305 -4.5984 1.7675 H 0 0 0 0 0 0 -3.0688 -4.4042 2.7158 H 0 0 0 0 0 0 -3.2647 -2.2963 1.4862 H 0 0 0 0 0 0 -2.0256 -0.3047 0.6110 H 0 0 0 0 0 0 -0.3511 -0.3825 0.2504 H 0 0 0 0 0 0 -3.0864 -1.8752 -2.6585 H 0 0 0 0 0 0 -2.8970 -2.7161 -1.1604 H 0 0 0 0 0 0 -4.1310 -0.8643 0.0361 H 0 0 0 0 0 0 -5.0616 -1.4985 -1.2824 H 0 0 0 0 0 0 -5.0479 1.0180 -1.2046 H 0 0 0 0 0 0 -4.4856 0.3734 -2.7238 H 0 0 0 0 0 0 -2.7545 1.4883 -0.4576 H 0 0 0 0 0 0 -3.0093 2.1322 -2.0472 H 0 0 0 0 0 0 1.7052 0.7539 -2.6821 H 0 0 0 0 0 0 0.5070 0.2020 -3.8164 H 0 0 0 0 0 0 1.2614 -1.0593 -1.1500 H 0 0 0 0 0 0 1.5071 -1.7270 -2.7309 H 0 0 0 0 0 0 -0.4796 -2.8042 -1.6930 H 0 0 0 0 0 0 -0.8789 -1.9550 -3.1453 H 0 0 0 0 0 0 -0.6924 2.4509 -3.7828 H 0 0 0 0 0 0 -1.1407 3.1879 -2.2469 H 0 0 0 0 0 0 0.8232 4.0029 -3.0266 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 22 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 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 19 1 0 0 0 8 9 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 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 3 8 1 22 1 24 -1 M END > ZINC02131344 > 8_S_13_7_19_9 > 13_S_8_15_12_14 > 15_R_20_13_17_16 > 87.826 > 0.000130832 > 1 > 8_S_13_7_19_9 > 13_S_8_15_12_14 > 15_R_20_13_17_16 > 8_S_13_7_19_9 > 13_S_8_15_12_14 > 15_R_20_13_17_16 > ZINC02131344-1323 $$$$ ZINC02134976 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.7992 -3.0308 1.4913 C 0 0 0 0 0 0 0.8779 -2.1781 0.6434 C 0 0 0 0 0 0 -0.2014 -1.4918 1.2361 C 0 0 0 0 0 0 -1.0446 -0.6861 0.4475 C 0 0 0 0 0 0 -0.8187 -0.5760 -0.9387 C 0 0 0 0 0 0 0.2354 -1.2891 -1.5463 C 0 0 0 0 0 0 1.1041 -2.0647 -0.7437 C 0 0 0 0 0 0 0.3975 -1.0804 -2.9422 N 0 0 0 0 0 0 0.7797 -1.9234 -3.9412 C 0 0 0 0 0 0 1.0969 -3.5613 -3.7599 S 0 0 0 0 0 0 0.8123 -1.1817 -5.0853 N 0 0 0 0 0 0 1.0952 -1.5015 -6.3678 C 0 0 0 0 0 0 1.4024 -2.6090 -6.8020 O 0 0 0 0 0 0 1.0161 -0.3329 -7.3582 C 0 0 0 0 0 0 -0.0539 -0.5219 -8.4591 C 0 0 0 0 0 0 -1.4909 -0.5094 -7.9039 C 0 0 0 0 0 0 0.1021 0.5375 -9.5624 C 0 0 0 0 0 0 -1.6132 0.2331 -1.7049 O 0 0 0 0 0 0 2.1429 -3.9012 0.9309 H 0 0 0 0 0 0 2.6719 -2.4539 1.7980 H 0 0 0 0 0 0 1.2904 -3.3891 2.3866 H 0 0 0 0 0 0 -0.3794 -1.5716 2.2990 H 0 0 0 0 0 0 -1.8553 -0.1523 0.9204 H 0 0 0 0 0 0 1.9482 -2.5758 -1.1825 H 0 0 0 0 0 0 -0.0320 -0.2098 -3.2138 H 0 0 0 0 0 0 0.5911 -0.2097 -4.9734 H 0 0 0 0 0 0 0.8543 0.6092 -6.8338 H 0 0 0 0 0 0 2.0006 -0.2544 -7.8214 H 0 0 0 0 0 0 0.1099 -1.4968 -8.9239 H 0 0 0 0 0 0 -1.7224 0.4342 -7.4088 H 0 0 0 0 0 0 -2.2191 -0.6483 -8.7040 H 0 0 0 0 0 0 -1.6541 -1.3143 -7.1860 H 0 0 0 0 0 0 1.0964 0.4992 -10.0092 H 0 0 0 0 0 0 -0.6183 0.3783 -10.3657 H 0 0 0 0 0 0 -0.0505 1.5456 -9.1755 H 0 0 0 0 0 0 -2.3542 0.5710 -1.2250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC02134976 > 2.04555 > 0.00010187 > 1 > ZINC02134976-1324 $$$$ ZINC02136055 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.0424 4.4396 -0.6270 C 0 0 0 0 0 0 1.5622 4.6615 -0.8733 C 0 0 0 0 0 0 1.0613 5.9279 -1.2682 C 0 0 0 0 0 0 -0.3233 6.1183 -1.4950 C 0 0 0 0 0 0 -1.2344 5.0512 -1.3322 C 0 0 0 0 0 0 -0.7158 3.8063 -0.9392 C 0 0 0 0 0 0 0.6420 3.6064 -0.7146 C 0 0 0 0 0 0 0.9135 2.3161 -0.3436 O 0 0 0 0 0 0 -0.2808 1.6368 -0.3026 C 0 0 0 0 0 0 -0.3298 0.3259 0.0190 C 0 0 0 0 0 0 -1.4885 -0.5682 0.1910 C 0 0 0 0 0 0 -2.6681 -0.1705 0.8567 C 0 0 0 0 0 0 -3.7514 -1.0599 0.9957 C 0 0 0 0 0 0 -3.6726 -2.3738 0.4734 C 0 0 0 0 0 0 -2.4910 -2.7699 -0.1817 C 0 0 0 0 0 0 -1.4099 -1.8790 -0.3217 C 0 0 0 0 0 0 -4.6808 -3.3081 0.5630 O 0 0 0 0 0 0 -5.8986 -2.9198 1.1814 C 0 0 0 0 0 0 -1.3872 2.5381 -0.6942 C 0 0 0 0 0 0 -2.5886 2.3018 -0.8135 O 0 0 0 0 0 0 1.9069 6.9844 -1.4366 O 0 0 0 0 0 0 3.6128 4.6456 -1.5329 H 0 0 0 0 0 0 3.3969 5.0939 0.1696 H 0 0 0 0 0 0 3.2450 3.4102 -0.3303 H 0 0 0 0 0 0 -0.6865 7.0905 -1.7963 H 0 0 0 0 0 0 -2.2933 5.1822 -1.5029 H 0 0 0 0 0 0 0.6177 -0.1355 0.2537 H 0 0 0 0 0 0 -2.7540 0.8213 1.2747 H 0 0 0 0 0 0 -4.6322 -0.7065 1.5088 H 0 0 0 0 0 0 -2.4172 -3.7696 -0.5839 H 0 0 0 0 0 0 -0.5180 -2.2094 -0.8337 H 0 0 0 0 0 0 -5.7459 -2.6498 2.2272 H 0 0 0 0 0 0 -6.3641 -2.0847 0.6560 H 0 0 0 0 0 0 -6.5975 -3.7557 1.1558 H 0 0 0 0 0 0 2.8104 6.7688 -1.2690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC02136055 > 30.0431 > 9.00353e-05 > 1 > ZINC02136055-1325 $$$$ ZINC02136356 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3558 -4.1316 -0.5949 C 0 0 0 0 0 0 0.0270 -2.7675 -0.5925 O 0 0 0 0 0 0 0.9401 -2.3435 0.3004 C 0 0 0 0 0 0 1.4637 -3.0811 1.1368 O 0 0 0 0 0 0 1.2484 -0.8885 0.1748 C 0 0 0 0 0 0 2.2149 -0.3111 1.0293 C 0 0 0 0 0 0 2.5335 1.0574 0.9340 C 0 0 0 0 0 0 1.8995 1.8694 -0.0323 C 0 0 0 0 0 0 0.9173 1.3060 -0.8715 C 0 0 0 0 0 0 0.6002 -0.0635 -0.7760 C 0 0 0 0 0 0 2.1470 3.2660 -0.1206 N 0 0 0 0 0 0 3.3376 3.9146 -0.2634 C 0 0 0 0 0 0 4.8044 3.1491 -0.5417 S 0 0 0 0 0 0 3.0858 5.2515 -0.1588 N 0 0 0 0 0 0 3.8879 6.3342 -0.2604 C 0 0 0 0 0 0 5.0896 6.3368 -0.5188 O 0 0 0 0 0 0 3.1735 7.6757 -0.0284 C 0 0 0 0 0 0 3.4353 8.7379 -1.1122 C 0 0 0 0 0 0 3.6077 9.7744 0.0032 C 0 0 0 0 0 0 3.8805 8.6145 0.9667 C 0 0 0 0 0 0 -0.7941 -4.4139 0.3633 H 0 0 0 0 0 0 -1.0964 -4.3089 -1.3744 H 0 0 0 0 0 0 0.5034 -4.7756 -0.7875 H 0 0 0 0 0 0 2.7221 -0.9198 1.7651 H 0 0 0 0 0 0 3.2738 1.4757 1.6013 H 0 0 0 0 0 0 0.4098 1.9144 -1.6057 H 0 0 0 0 0 0 -0.1456 -0.4713 -1.4429 H 0 0 0 0 0 0 1.3102 3.8212 -0.1713 H 0 0 0 0 0 0 2.1383 5.5019 0.0523 H 0 0 0 0 0 0 2.1098 7.5780 0.1943 H 0 0 0 0 0 0 4.3536 8.5749 -1.6812 H 0 0 0 0 0 0 2.5898 8.9292 -1.7733 H 0 0 0 0 0 0 2.6850 10.3100 0.2328 H 0 0 0 0 0 0 4.4472 10.4571 -0.1359 H 0 0 0 0 0 0 3.3833 8.7089 1.9323 H 0 0 0 0 0 0 4.9468 8.4102 1.0891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02136356 > 21.8672 > 9.35528e-05 > 1 > ZINC02136356-1326 $$$$ ZINC02146356 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7863 -1.7777 -0.8807 C 0 0 0 0 0 0 1.3056 -0.3024 -0.8301 C 0 0 0 0 0 0 2.1734 0.6165 0.0536 C 0 0 1 0 0 0 3.2199 0.6900 -0.2448 H 0 0 0 0 0 0 1.4271 1.9675 0.0134 C 0 0 0 0 0 0 -0.0509 1.5272 -0.0072 C 0 0 0 0 0 0 0.0475 -0.0191 0.0342 C 0 0 2 0 0 0 0.4856 -0.3502 1.4891 C 0 0 2 0 0 0 -0.0772 0.2655 2.1931 H 0 0 0 0 0 0 1.9802 0.0460 1.4771 C 0 0 0 0 0 0 0.2990 -1.7239 1.8052 O 0 0 0 0 0 0 0.1745 -2.1225 3.0839 C 0 0 0 0 0 0 0.2230 -1.3568 4.0482 O 0 0 0 0 0 0 -0.0223 -3.5960 3.2112 C 0 0 0 0 0 0 -0.0676 -4.4452 2.0782 C 0 0 0 0 0 0 -0.2542 -5.8331 2.2323 C 0 0 0 0 0 0 -0.3977 -6.3889 3.5163 C 0 0 0 0 0 0 -0.3545 -5.5553 4.6503 C 0 0 0 0 0 0 -0.1678 -4.1671 4.4965 C 0 0 0 0 0 0 -0.5776 -7.7332 3.6512 O 0 0 0 0 0 0 -1.2533 -0.7091 -0.4111 C 0 0 0 0 0 0 1.2031 0.1468 -2.3141 C 0 0 0 0 0 0 1.0544 -2.4077 -1.3864 H 0 0 0 0 0 0 2.7191 -1.8591 -1.4393 H 0 0 0 0 0 0 1.9766 -2.2367 0.0855 H 0 0 0 0 0 0 1.6834 2.5411 -0.8779 H 0 0 0 0 0 0 1.6591 2.5967 0.8738 H 0 0 0 0 0 0 -0.5537 1.8804 -0.9078 H 0 0 0 0 0 0 -0.6094 1.9313 0.8383 H 0 0 0 0 0 0 2.2083 0.7770 2.2533 H 0 0 0 0 0 0 2.6313 -0.8101 1.6535 H 0 0 0 0 0 0 0.0398 -4.0452 1.0803 H 0 0 0 0 0 0 -0.2874 -6.4731 1.3625 H 0 0 0 0 0 0 -0.4630 -5.9663 5.6431 H 0 0 0 0 0 0 -0.1363 -3.5372 5.3746 H 0 0 0 0 0 0 -0.6648 -8.0154 4.5481 H 0 0 0 0 0 0 -1.5412 -0.4044 -1.4170 H 0 0 0 0 0 0 -1.1487 -1.7940 -0.4139 H 0 0 0 0 0 0 -2.0754 -0.4596 0.2597 H 0 0 0 0 0 0 0.8583 1.1668 -2.4665 H 0 0 0 0 0 0 2.1735 0.0743 -2.8060 H 0 0 0 0 0 0 0.5161 -0.4953 -2.8659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02146356 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_S_11_7_10_9 > 49.2777 > 5.73831e-05 > 1 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_S_11_7_10_9 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_S_11_7_10_9 > ZINC02146356-1327 $$$$ ZINC02146360 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6165 0.8280 2.3187 C 0 0 0 0 0 0 2.0928 0.8344 0.8403 C 0 0 0 0 0 0 1.5377 -0.3276 -0.0106 C 0 0 1 0 0 0 1.8171 -1.3256 0.3293 H 0 0 0 0 0 0 0.0137 -0.0848 -0.0063 C 0 0 0 0 0 0 -0.0753 1.4529 -0.0440 C 0 0 0 0 0 0 1.4149 1.8883 -0.0735 C 0 0 2 0 0 0 1.9930 1.5373 -1.4715 C 0 0 1 0 0 0 3.0049 1.9373 -1.5494 H 0 0 0 0 0 0 2.0301 -0.0065 -1.4397 C 0 0 0 0 0 0 1.1998 2.0567 -2.5312 O 0 0 0 0 0 0 1.7369 2.2607 -3.7484 C 0 0 0 0 0 0 2.9095 2.0070 -4.0304 O 0 0 0 0 0 0 0.7592 2.8228 -4.7255 C 0 0 0 0 0 0 -0.5821 3.1019 -4.3660 C 0 0 0 0 0 0 -1.4804 3.6324 -5.3128 C 0 0 0 0 0 0 -1.0515 3.8903 -6.6272 C 0 0 0 0 0 0 0.2794 3.6173 -6.9970 C 0 0 0 0 0 0 1.1780 3.0867 -6.0501 C 0 0 0 0 0 0 -1.9308 4.4037 -7.5333 O 0 0 0 0 0 0 1.6338 3.3564 0.3210 C 0 0 0 0 0 0 3.6438 0.8919 0.8995 C 0 0 0 0 0 0 2.0133 -0.0396 2.8466 H 0 0 0 0 0 0 1.9734 1.7136 2.8452 H 0 0 0 0 0 0 0.5379 0.8035 2.4556 H 0 0 0 0 0 0 -0.4550 -0.4879 0.8919 H 0 0 0 0 0 0 -0.4849 -0.5470 -0.8594 H 0 0 0 0 0 0 -0.6439 1.8086 -0.9033 H 0 0 0 0 0 0 -0.5885 1.8353 0.8383 H 0 0 0 0 0 0 3.0431 -0.3717 -1.6088 H 0 0 0 0 0 0 1.3986 -0.4585 -2.2053 H 0 0 0 0 0 0 -0.9384 2.9137 -3.3636 H 0 0 0 0 0 0 -2.5018 3.8421 -5.0296 H 0 0 0 0 0 0 0.6246 3.8096 -8.0020 H 0 0 0 0 0 0 2.1974 2.8812 -6.3459 H 0 0 0 0 0 0 -1.5549 4.5440 -8.3881 H 0 0 0 0 0 0 1.2501 3.5627 1.3199 H 0 0 0 0 0 0 2.6920 3.6170 0.3093 H 0 0 0 0 0 0 1.1234 4.0237 -0.3740 H 0 0 0 0 0 0 4.1445 0.8872 -0.0663 H 0 0 0 0 0 0 3.9799 1.7895 1.4192 H 0 0 0 0 0 0 4.0380 0.0378 1.4510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02146360 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_R_11_7_10_9 > 48.4099 > 8.49846e-05 > 1 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_R_11_7_10_9 > 3_S_2_10_5_4 > 7_S_8_2_6_21 > 8_R_11_7_10_9 > ZINC02146360-1328 $$$$ ZINC02148553 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0345 4.4284 -0.1383 C 0 0 0 0 0 0 1.2464 3.6435 -0.0852 C 0 0 0 0 0 0 1.3131 2.2368 0.2692 C 0 0 0 0 0 0 0.2878 1.3143 0.5887 C 0 0 0 0 0 0 0.5631 -0.0281 0.9145 C 0 0 0 0 0 0 1.8907 -0.4891 0.9312 C 0 0 0 0 0 0 2.9389 0.3952 0.6213 C 0 0 0 0 0 0 2.6528 1.7344 0.2959 C 0 0 0 0 0 0 3.7974 2.9956 -0.1144 S 0 0 0 0 0 0 2.5079 4.1447 -0.3398 C 0 0 0 0 0 0 2.8569 5.4741 -0.7459 C 0 0 0 0 0 0 3.8024 6.2150 -0.1359 C 0 0 0 0 0 0 2.1576 5.8909 -1.8733 N 0 0 0 0 0 0 2.0411 7.3142 -1.8759 O 0 0 0 0 0 0 0.7712 7.7112 -2.0321 C 0 0 0 0 0 0 -0.1879 6.9521 -2.1813 O 0 0 0 0 0 0 0.7311 9.0858 -1.9953 N 0 0 0 0 0 0 -0.5050 9.8405 -2.1351 C 0 0 0 0 0 0 -0.4745 4.4049 -1.1354 H 0 0 0 0 0 0 -0.7759 4.0299 0.5539 H 0 0 0 0 0 0 0.1189 5.4712 0.1403 H 0 0 0 0 0 0 -0.7366 1.6513 0.5789 H 0 0 0 0 0 0 -0.2462 -0.7045 1.1518 H 0 0 0 0 0 0 2.1041 -1.5195 1.1814 H 0 0 0 0 0 0 3.9638 0.0550 0.6309 H 0 0 0 0 0 0 4.0744 7.2025 -0.4773 H 0 0 0 0 0 0 4.3284 5.8332 0.7271 H 0 0 0 0 0 0 1.2131 5.5289 -1.9851 H 0 0 0 0 0 0 1.6146 9.5548 -1.8667 H 0 0 0 0 0 0 -0.9783 9.6304 -3.0955 H 0 0 0 0 0 0 -1.2083 9.5782 -1.3432 H 0 0 0 0 0 0 -0.3065 10.9108 -2.0773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02148553 > -22.7741 > 8.35366e-05 > 1 > ZINC02148553-1329 $$$$ ZINC02156127 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.9925 -0.6743 0.0072 C 0 0 0 0 0 0 2.6289 -0.0022 -0.0457 C 0 0 0 0 0 0 2.4564 1.2078 0.6602 C 0 0 0 0 0 0 1.2118 1.8620 0.6726 C 0 0 0 0 0 0 0.1148 1.3117 -0.0206 C 0 0 0 0 0 0 0.2838 0.1073 -0.7282 C 0 0 0 0 0 0 1.5301 -0.5591 -0.7608 C 0 0 0 0 0 0 1.6314 -1.8121 -1.5367 N 0 3 0 0 0 0 0.6471 -2.5444 -1.5631 O 0 0 0 0 0 0 2.6707 -2.0523 -2.1420 O 0 5 0 0 0 0 -1.0921 1.9074 -0.0261 N 0 0 0 0 0 0 -1.4878 3.1045 0.7065 C 0 0 0 0 0 0 -2.8990 3.5827 0.3972 C 0 0 0 0 0 0 -3.4218 3.4592 -0.9086 C 0 0 0 0 0 0 -4.7236 3.9086 -1.1989 C 0 0 0 0 0 0 -5.5128 4.4929 -0.1899 C 0 0 0 0 0 0 -4.9985 4.6394 1.1215 C 0 0 0 0 0 0 -3.6932 4.1861 1.3995 C 0 0 0 0 0 0 -3.2298 4.3568 2.6695 O 0 0 0 0 0 0 -5.6892 5.2070 2.1732 O 0 0 0 0 0 0 -7.0083 5.6729 1.9288 C 0 0 0 0 0 0 4.5084 -0.5655 -0.9475 H 0 0 0 0 0 0 4.6246 -0.2356 0.7797 H 0 0 0 0 0 0 3.8950 -1.7375 0.2296 H 0 0 0 0 0 0 3.2806 1.6442 1.2056 H 0 0 0 0 0 0 1.1149 2.7844 1.2259 H 0 0 0 0 0 0 -0.5483 -0.3209 -1.2677 H 0 0 0 0 0 0 -1.8645 1.3959 -0.4277 H 0 0 0 0 0 0 -1.3962 2.9020 1.7747 H 0 0 0 0 0 0 -0.8009 3.9204 0.4782 H 0 0 0 0 0 0 -2.8206 3.0282 -1.6960 H 0 0 0 0 0 0 -5.1162 3.8089 -2.2006 H 0 0 0 0 0 0 -6.5053 4.8263 -0.4493 H 0 0 0 0 0 0 -3.9183 4.7695 3.1742 H 0 0 0 0 0 0 -7.0193 6.4627 1.1764 H 0 0 0 0 0 0 -7.6653 4.8618 1.6117 H 0 0 0 0 0 0 -7.4198 6.0889 2.8484 H 0 0 0 0 0 0 1 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 11 1 0 0 0 6 7 1 0 0 0 6 27 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 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 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 20 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02156127 > 10.6687 > 0.00010305 > 1 > ZINC02156127-1330 $$$$ ZINC02157878 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5259 4.4173 1.3146 C 0 0 0 0 0 0 -4.6907 4.7135 0.0533 C 0 0 0 0 0 0 -4.3476 6.2190 0.0605 C 0 0 0 0 0 0 -5.5410 4.4327 -1.2012 C 0 0 0 0 0 0 -3.4418 3.8131 0.0403 C 0 0 0 0 0 0 -3.5975 2.4075 0.0328 C 0 0 0 0 0 0 -2.4791 1.5524 0.0208 C 0 0 0 0 0 0 -1.1710 2.0807 0.0161 C 0 0 0 0 0 0 -1.0067 3.4834 0.0235 C 0 0 0 0 0 0 -2.1266 4.3383 0.0355 C 0 0 0 0 0 0 -0.0105 1.1862 0.0034 C 0 0 0 0 0 0 1.2675 1.5967 -0.0072 N 0 0 0 0 0 0 1.6227 2.5354 -0.0083 H 0 0 0 0 0 0 1.9770 0.4667 -0.0165 C 0 0 0 0 0 0 1.2084 -0.6218 -0.0123 N 0 0 0 0 0 0 -0.0915 -0.1514 0.0007 N 0 0 0 0 0 0 3.7349 0.5016 -0.0325 S 0 0 0 0 0 0 4.0594 -1.2850 -0.0400 C 0 0 0 0 0 0 5.5076 -1.5367 -0.0538 C 0 0 0 0 0 0 6.7130 -1.7318 -0.0653 C 0 0 0 0 0 0 -4.9429 4.5880 2.2204 H 0 0 0 0 0 0 -6.4086 5.0554 1.3678 H 0 0 0 0 0 0 -5.8764 3.3857 1.3436 H 0 0 0 0 0 0 -3.7793 6.5074 -0.8247 H 0 0 0 0 0 0 -5.2507 6.8303 0.0697 H 0 0 0 0 0 0 -3.7686 6.4966 0.9421 H 0 0 0 0 0 0 -5.8919 3.4015 -1.2386 H 0 0 0 0 0 0 -6.4243 5.0712 -1.2360 H 0 0 0 0 0 0 -4.9690 4.6145 -2.1119 H 0 0 0 0 0 0 -4.5835 1.9675 0.0361 H 0 0 0 0 0 0 -2.6309 0.4821 0.0153 H 0 0 0 0 0 0 -0.0216 3.9231 0.0203 H 0 0 0 0 0 0 -1.9454 5.4017 0.0409 H 0 0 0 0 0 0 3.6291 -1.7521 0.8465 H 0 0 0 0 0 0 3.6130 -1.7476 -0.9209 H 0 0 0 0 0 0 7.7672 -1.8950 -0.0753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 20 36 1 0 0 0 M END > ZINC02157878 > -17.3596 > 0.000160715 > 1 > ZINC02157878-1331 $$$$ ZINC02159149 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.0481 -1.6988 1.3529 C 0 0 0 0 0 0 -1.9108 -0.2183 0.9789 C 0 0 0 0 0 0 -0.4553 0.2690 1.0272 C 0 0 0 0 0 0 -0.3177 1.7506 0.6529 C 0 0 0 0 0 0 1.4158 2.2895 0.7214 S 0 0 0 0 0 0 1.2232 3.9826 0.2518 C 0 0 0 0 0 0 0.0578 4.5594 -0.0438 N 0 0 0 0 0 0 0.3627 5.8630 -0.3569 N 0 0 0 0 0 0 1.6901 5.9723 -0.2376 C 0 0 0 0 0 0 2.2748 4.8198 0.1611 N 0 0 0 0 0 0 3.6757 4.5404 0.4357 C 0 0 0 0 0 0 2.3886 7.2268 -0.5096 C 0 0 0 0 0 0 1.9166 8.4292 0.0583 C 0 0 0 0 0 0 2.5838 9.6447 -0.1898 C 0 0 0 0 0 0 3.7261 9.6656 -1.0135 C 0 0 0 0 0 0 4.1986 8.4702 -1.5896 C 0 0 0 0 0 0 3.5303 7.2555 -1.3401 C 0 0 0 0 0 0 4.3610 10.8199 -1.2499 N 0 0 0 0 0 0 -1.4808 -2.3332 0.6712 H 0 0 0 0 0 0 -1.6865 -1.8863 2.3645 H 0 0 0 0 0 0 -3.0906 -2.0159 1.3100 H 0 0 0 0 0 0 -2.5208 0.3815 1.6559 H 0 0 0 0 0 0 -2.3170 -0.0611 -0.0213 H 0 0 0 0 0 0 0.1533 -0.3317 0.3500 H 0 0 0 0 0 0 -0.0506 0.1111 2.0278 H 0 0 0 0 0 0 -0.7027 1.9216 -0.3534 H 0 0 0 0 0 0 -0.9076 2.3667 1.3332 H 0 0 0 0 0 0 4.1438 4.1114 -0.4501 H 0 0 0 0 0 0 4.1989 5.4543 0.7167 H 0 0 0 0 0 0 3.7640 3.8348 1.2621 H 0 0 0 0 0 0 1.0374 8.4169 0.6866 H 0 0 0 0 0 0 2.2085 10.5539 0.2568 H 0 0 0 0 0 0 5.0713 8.4736 -2.2261 H 0 0 0 0 0 0 3.8927 6.3457 -1.7948 H 0 0 0 0 0 0 5.0840 10.8789 -1.9522 H 0 0 0 0 0 0 3.9536 11.6991 -0.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC02159149 > 2.922 > 8.93789e-05 > 1 > ZINC02159149-1332 $$$$ ZINC02161451 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.5991 1.4437 2.4362 C 0 0 0 0 0 0 3.8647 2.3993 1.2571 C 0 0 0 0 0 0 3.3568 1.9095 -0.1297 C 0 0 1 0 0 0 3.6559 2.9548 -1.2291 C 0 0 0 0 0 0 4.0361 0.6531 -0.5080 C 0 0 0 0 0 0 4.5868 -0.3876 -0.8322 C 0 0 0 0 0 0 1.9585 1.5875 -0.0968 O 0 0 0 0 0 0 0.9757 2.4732 0.1829 C 0 0 0 0 0 0 1.1125 3.6666 0.4441 O 0 0 0 0 0 0 -0.1569 1.7653 0.1226 N 0 0 0 0 0 0 -1.4163 2.1912 0.3115 C 0 0 0 0 0 0 -1.7642 3.3423 0.5696 O 0 0 0 0 0 0 -2.4355 1.0927 0.1951 C 0 0 0 0 0 0 -2.2704 -0.0834 0.9656 C 0 0 0 0 0 0 -3.2153 -1.1254 0.9010 C 0 0 0 0 0 0 -4.3394 -1.0007 0.0652 C 0 0 0 0 0 0 -4.5148 0.1647 -0.7040 C 0 0 0 0 0 0 -3.5734 1.2125 -0.6461 C 0 0 0 0 0 0 -3.8397 2.5905 -1.6581 Cl 0 0 0 0 0 0 2.5334 1.2500 2.5579 H 0 0 0 0 0 0 4.1026 0.4856 2.3074 H 0 0 0 0 0 0 3.9599 1.8780 3.3687 H 0 0 0 0 0 0 4.9382 2.5862 1.1997 H 0 0 0 0 0 0 3.4267 3.3695 1.4934 H 0 0 0 0 0 0 3.2162 3.9261 -1.0022 H 0 0 0 0 0 0 4.7286 3.1184 -1.3418 H 0 0 0 0 0 0 3.2674 2.6407 -2.1988 H 0 0 0 0 0 0 5.0705 -1.2944 -1.1176 H 0 0 0 0 0 0 -0.0466 0.7939 -0.1051 H 0 0 0 0 0 0 -1.4222 -0.1833 1.6283 H 0 0 0 0 0 0 -3.0830 -2.0166 1.4987 H 0 0 0 0 0 0 -5.0690 -1.7962 0.0143 H 0 0 0 0 0 0 -5.3767 0.2582 -1.3487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 3 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 M END > ZINC02161451 > 3_S_7_5_2_4 > -9.28084 > 8.7113e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC02161451-1333 $$$$ ZINC02161454 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.7924 -0.1411 -1.6561 C 0 0 0 0 0 0 4.1636 0.5684 -0.3387 C 0 0 0 0 0 0 3.4473 1.9182 -0.0721 C 0 0 1 0 0 0 3.9316 2.4602 1.2920 C 0 0 0 0 0 0 3.7270 2.8854 -1.1618 C 0 0 0 0 0 0 3.9399 3.6938 -2.0518 C 0 0 0 0 0 0 2.0485 1.5813 -0.0374 O 0 0 0 0 0 0 1.0462 2.4577 0.2316 C 0 0 0 0 0 0 1.1644 3.6512 0.5021 O 0 0 0 0 0 0 -0.0770 1.7375 0.1446 N 0 0 0 0 0 0 -1.3458 2.1484 0.3073 C 0 0 0 0 0 0 -1.7107 3.2973 0.5518 O 0 0 0 0 0 0 -2.3522 1.0430 0.1579 C 0 0 0 0 0 0 -2.1582 -0.1855 0.8347 C 0 0 0 0 0 0 -3.1036 -1.2237 0.7206 C 0 0 0 0 0 0 -4.2547 -1.0412 -0.0681 C 0 0 0 0 0 0 -4.4586 0.1792 -0.7395 C 0 0 0 0 0 0 -3.5161 1.2203 -0.6286 C 0 0 0 0 0 0 -3.7352 2.3704 -1.3094 F 0 0 0 0 0 0 2.7230 -0.3441 -1.7136 H 0 0 0 0 0 0 4.0675 0.4510 -2.5292 H 0 0 0 0 0 0 4.3115 -1.0962 -1.7368 H 0 0 0 0 0 0 5.2439 0.7224 -0.3251 H 0 0 0 0 0 0 3.9558 -0.1137 0.4868 H 0 0 0 0 0 0 3.6793 1.7765 2.1026 H 0 0 0 0 0 0 5.0138 2.5950 1.3019 H 0 0 0 0 0 0 3.4932 3.4291 1.5339 H 0 0 0 0 0 0 4.1108 4.4123 -2.8212 H 0 0 0 0 0 0 0.0487 0.7693 -0.0877 H 0 0 0 0 0 0 -1.2897 -0.3313 1.4613 H 0 0 0 0 0 0 -2.9509 -2.1571 1.2444 H 0 0 0 0 0 0 -4.9839 -1.8338 -0.1560 H 0 0 0 0 0 0 -5.3405 0.3241 -1.3461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 3 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 M END > ZINC02161454 > 3_S_7_5_2_4 > -8.97357 > 0.000119891 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC02161454-1334 $$$$ ZINC02162373 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.9246 -0.7563 -1.1338 C 0 0 0 0 0 0 -4.6033 -0.1680 -0.6746 C 0 0 0 0 0 0 -4.4162 1.2292 -0.6822 C 0 0 0 0 0 0 -3.1943 1.7847 -0.2582 C 0 0 0 0 0 0 -2.1402 0.9548 0.1773 C 0 0 0 0 0 0 -2.3325 -0.4485 0.1866 C 0 0 0 0 0 0 -3.5545 -1.0072 -0.2369 C 0 0 0 0 0 0 -3.7490 -2.7241 -0.2108 Cl 0 0 0 0 0 0 -0.9416 1.5975 0.5914 N 0 0 0 0 0 0 0.2615 1.0349 0.9756 C 0 0 0 0 0 0 0.5590 -0.1593 1.0520 O 0 0 0 0 0 0 1.1102 2.0331 1.2681 O 0 0 0 0 0 0 2.3910 1.5385 1.6550 N 0 0 0 0 0 0 3.3591 2.1153 0.8448 C 0 0 0 0 0 0 3.3349 3.3972 0.4226 C 0 0 0 0 0 0 4.3727 4.0104 -0.5019 C 0 0 0 0 0 0 5.6102 3.1143 -0.6815 C 0 0 0 0 0 0 5.2115 1.6411 -0.8370 C 0 0 0 0 0 0 4.4441 1.1448 0.4004 C 0 0 0 0 0 0 -6.3843 -1.3288 -0.3276 H 0 0 0 0 0 0 -6.6257 0.0202 -1.4400 H 0 0 0 0 0 0 -5.7672 -1.4237 -1.9816 H 0 0 0 0 0 0 -5.2093 1.8837 -1.0133 H 0 0 0 0 0 0 -3.0756 2.8586 -0.2735 H 0 0 0 0 0 0 -1.5617 -1.1271 0.5161 H 0 0 0 0 0 0 -0.9321 2.6047 0.5967 H 0 0 0 0 0 0 2.3072 0.5235 1.6402 H 0 0 0 0 0 0 2.5350 4.0554 0.7302 H 0 0 0 0 0 0 3.8959 4.1871 -1.4666 H 0 0 0 0 0 0 4.6714 4.9846 -0.1136 H 0 0 0 0 0 0 6.1902 3.4465 -1.5433 H 0 0 0 0 0 0 6.2633 3.2177 0.1864 H 0 0 0 0 0 0 4.5877 1.5267 -1.7248 H 0 0 0 0 0 0 6.0958 1.0239 -0.9992 H 0 0 0 0 0 0 5.1430 1.0290 1.2301 H 0 0 0 0 0 0 4.0204 0.1583 0.2062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02162373 > -7.58414 > 9.04495e-05 > 1 > ZINC02162373-1335 $$$$ ZINC02169638 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.4708 6.4800 0.3635 C 0 0 0 0 0 0 2.2492 5.6313 -0.0077 C 0 0 0 0 0 0 2.5852 4.1438 -0.1593 C 0 0 0 0 0 0 1.3896 3.4571 -0.4963 O 0 0 0 0 0 0 1.3795 2.0861 -0.3458 C 0 0 0 0 0 0 2.5487 1.2990 -0.4639 C 0 0 0 0 0 0 2.4827 -0.0992 -0.3401 C 0 0 0 0 0 0 1.2477 -0.7313 -0.1052 C 0 0 0 0 0 0 1.1958 -2.1363 0.0067 C 0 0 0 0 0 0 -0.0315 -2.7833 0.2403 C 0 0 0 0 0 0 -1.2103 -2.0260 0.3641 C 0 0 0 0 0 0 -1.1632 -0.6229 0.2538 C 0 0 0 0 0 0 0.0644 0.0425 0.0162 C 0 0 0 0 0 0 0.1353 1.4569 -0.0921 C 0 0 0 0 0 0 -1.0812 2.2863 0.0038 C 0 0 0 0 0 0 -1.3582 3.2437 0.9147 C 0 0 0 0 0 0 -0.5515 3.6068 2.0914 C 0 0 0 0 0 0 0.4864 3.0796 2.4825 O 0 0 0 0 0 0 -1.0980 4.6231 2.7625 N 0 0 0 0 0 0 -2.2391 5.0903 2.2936 C 0 0 0 0 0 0 -2.8551 6.0161 2.8120 O 0 0 0 0 0 0 -2.7978 4.2673 0.8750 S 0 0 0 0 0 0 3.1981 7.5307 0.4657 H 0 0 0 0 0 0 3.9023 6.1551 1.3109 H 0 0 0 0 0 0 4.2462 6.4105 -0.4000 H 0 0 0 0 0 0 1.8174 6.0012 -0.9383 H 0 0 0 0 0 0 1.4810 5.7494 0.7572 H 0 0 0 0 0 0 2.9967 3.7611 0.7769 H 0 0 0 0 0 0 3.3311 4.0066 -0.9432 H 0 0 0 0 0 0 3.5079 1.7501 -0.6643 H 0 0 0 0 0 0 3.3857 -0.6840 -0.4348 H 0 0 0 0 0 0 2.0972 -2.7244 -0.0855 H 0 0 0 0 0 0 -0.0676 -3.8597 0.3264 H 0 0 0 0 0 0 -2.1529 -2.5214 0.5467 H 0 0 0 0 0 0 -2.0843 -0.0703 0.3599 H 0 0 0 0 0 0 -1.7811 2.1492 -0.8060 H 0 0 0 0 0 0 -0.6702 4.9974 3.5903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC02169638 > -4.90035 > 0.000106112 > 1 > ZINC02169638-1336 $$$$ ZINC02171329 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.8355 2.6778 -1.8368 C 0 0 0 0 0 0 8.2419 2.4076 -0.3794 C 0 0 1 0 0 0 9.2585 2.0120 -0.4037 H 0 0 0 0 0 0 8.2718 3.7017 0.4593 C 0 0 0 0 0 0 8.7168 3.4269 1.9054 C 0 0 0 0 0 0 7.8284 2.3633 2.5697 C 0 0 0 0 0 0 7.7912 1.0689 1.7387 C 0 0 0 0 0 0 7.3524 1.3310 0.2834 C 0 0 1 0 0 0 7.4590 0.4080 -0.2897 H 0 0 0 0 0 0 5.9945 1.7648 0.2613 O 0 0 0 0 0 0 5.0006 0.8853 0.0886 C 0 0 0 0 0 0 5.1512 -0.3284 -0.0333 O 0 0 0 0 0 0 3.8119 1.5943 0.0894 N 0 0 0 0 0 0 2.4861 1.1022 -0.0384 C 0 0 0 0 0 0 1.4390 1.9696 0.3348 C 0 0 0 0 0 0 0.0987 1.5566 0.2269 C 0 0 0 0 0 0 -0.2051 0.2729 -0.2637 C 0 0 0 0 0 0 0.8279 -0.6095 -0.6561 C 0 0 0 0 0 0 2.1720 -0.1835 -0.5416 C 0 0 0 0 0 0 0.5066 -1.9521 -1.1811 N 0 3 0 0 0 0 -0.6735 -2.2861 -1.2285 O 0 0 0 0 0 0 1.4292 -2.6714 -1.5498 O 0 5 0 0 0 0 6.8356 3.1081 -1.9006 H 0 0 0 0 0 0 8.5260 3.3724 -2.3155 H 0 0 0 0 0 0 7.8368 1.7567 -2.4205 H 0 0 0 0 0 0 7.2832 4.1631 0.4639 H 0 0 0 0 0 0 8.9460 4.4272 0.0027 H 0 0 0 0 0 0 8.6870 4.3504 2.4850 H 0 0 0 0 0 0 9.7557 3.0941 1.9127 H 0 0 0 0 0 0 6.8159 2.7524 2.6860 H 0 0 0 0 0 0 8.1918 2.1489 3.5753 H 0 0 0 0 0 0 7.1274 0.3403 2.2058 H 0 0 0 0 0 0 8.7824 0.6142 1.7356 H 0 0 0 0 0 0 3.9329 2.5793 0.2609 H 0 0 0 0 0 0 1.6552 2.9582 0.7140 H 0 0 0 0 0 0 -0.6979 2.2251 0.5205 H 0 0 0 0 0 0 -1.2383 -0.0343 -0.3433 H 0 0 0 0 0 0 2.9513 -0.8618 -0.8549 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 8 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 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 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 > ZINC02171329 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 3.28845 > 6.99734e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC02171329-1337 $$$$ ZINC02173032 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2151 1.5666 -3.7651 C 0 0 0 0 0 0 0.4004 1.0361 -2.4654 C 0 0 0 0 0 0 -0.3317 1.5491 -1.2172 C 0 0 0 0 0 0 0.2833 1.0171 0.0851 C 0 0 0 0 0 0 -0.4539 1.5275 1.3316 C 0 0 0 0 0 0 0.1470 0.9875 2.6382 C 0 0 0 0 0 0 -0.6010 1.4715 3.8497 C 0 0 0 0 0 0 -0.1610 2.5718 4.6495 C 0 0 0 0 0 0 -1.0078 2.8688 5.6872 C 0 0 0 0 0 0 -2.3927 1.8144 5.7166 S 0 0 0 0 0 0 -1.7857 0.9576 4.3290 C 0 0 0 0 0 0 -2.4760 -0.1418 3.7227 C 0 0 0 0 0 0 -1.9711 -1.4012 3.8104 C 0 0 0 0 0 0 -2.5730 -2.4949 3.2213 N 0 0 0 0 0 0 -2.1982 -3.4297 3.2976 H 0 0 0 0 0 0 -3.7426 -2.3585 2.4895 C 0 0 0 0 0 0 -4.2808 -3.3240 1.9639 O 0 0 0 0 0 0 -4.2630 -1.0790 2.3841 N 0 0 0 0 0 0 -5.1109 -0.9620 1.8539 H 0 0 0 0 0 0 -3.7109 0.0683 2.9525 C 0 0 0 0 0 0 -4.2714 1.1473 2.7702 O 0 0 0 0 0 0 0.3231 1.1868 -4.6341 H 0 0 0 0 0 0 -1.2576 1.2615 -3.8620 H 0 0 0 0 0 0 -0.1799 2.6558 -3.8036 H 0 0 0 0 0 0 1.4509 1.3266 -2.4209 H 0 0 0 0 0 0 0.3826 -0.0546 -2.4793 H 0 0 0 0 0 0 -1.3824 1.2587 -1.2676 H 0 0 0 0 0 0 -0.3149 2.6400 -1.2083 H 0 0 0 0 0 0 0.2648 -0.0737 0.0740 H 0 0 0 0 0 0 1.3331 1.3088 0.1375 H 0 0 0 0 0 0 -0.4351 2.6181 1.3490 H 0 0 0 0 0 0 -1.5049 1.2435 1.2675 H 0 0 0 0 0 0 0.1665 -0.1016 2.6100 H 0 0 0 0 0 0 1.1920 1.2927 2.7033 H 0 0 0 0 0 0 0.7499 3.1110 4.4314 H 0 0 0 0 0 0 -0.9143 3.6513 6.4264 H 0 0 0 0 0 0 -1.0587 -1.5653 4.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02173032 > -24.202 > 0.000149258 > 1 > ZINC02173032-1338 $$$$ ZINC02179591 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 9.4373 3.3836 -4.2258 C 0 0 0 0 0 0 7.9356 3.1583 -4.0166 C 0 0 0 0 0 0 7.5117 3.3561 -2.5566 C 0 0 0 0 0 0 6.1178 3.1328 -2.4452 O 0 0 0 0 0 0 5.5256 3.2746 -1.2461 C 0 0 0 0 0 0 6.1099 3.5935 -0.2087 O 0 0 0 0 0 0 4.0063 3.0090 -1.2991 C 0 0 1 0 0 0 3.8944 2.1376 -1.9449 H 0 0 0 0 0 0 3.3898 2.6653 0.0855 C 0 0 1 0 0 0 4.1651 2.2762 0.7474 H 0 0 0 0 0 0 2.8776 3.8632 0.7554 N 0 0 0 0 0 0 2.3584 4.9397 0.1607 C 0 0 0 0 0 0 1.7615 5.8005 0.7912 O 0 0 0 0 0 0 2.5314 5.0297 -1.1653 N 0 0 0 0 0 0 3.2990 4.1862 -1.9797 C 0 0 0 0 0 0 3.3106 4.3918 -3.3092 C 0 0 0 0 0 0 2.3670 1.5271 -0.0416 C 0 0 0 0 0 0 0.9765 1.7677 0.0736 C 0 0 0 0 0 0 0.0518 0.7130 -0.0461 C 0 0 0 0 0 0 0.5048 -0.5968 -0.2836 C 0 0 0 0 0 0 1.8831 -0.8508 -0.4031 C 0 0 0 0 0 0 2.8115 0.2033 -0.2849 C 0 0 0 0 0 0 4.1435 -0.0692 -0.4110 O 0 0 0 0 0 0 9.7266 4.3970 -3.9455 H 0 0 0 0 0 0 10.0273 2.6890 -3.6269 H 0 0 0 0 0 0 9.7114 3.2370 -5.2708 H 0 0 0 0 0 0 7.6720 2.1500 -4.3378 H 0 0 0 0 0 0 7.3743 3.8430 -4.6534 H 0 0 0 0 0 0 7.7511 4.3684 -2.2267 H 0 0 0 0 0 0 8.0490 2.6629 -1.9074 H 0 0 0 0 0 0 2.7890 3.8309 1.7585 H 0 0 0 0 0 0 2.0997 5.8309 -1.5977 H 0 0 0 0 0 0 3.8642 3.7362 -3.9667 H 0 0 0 0 0 0 2.7737 5.2106 -3.7659 H 0 0 0 0 0 0 0.5967 2.7619 0.2534 H 0 0 0 0 0 0 -1.0066 0.9119 0.0450 H 0 0 0 0 0 0 -0.2052 -1.4059 -0.3749 H 0 0 0 0 0 0 2.2160 -1.8613 -0.5881 H 0 0 0 0 0 0 4.3326 -0.9903 -0.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 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 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 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC02179591 > 7_S_5_15_9_8 > 9_R_11_17_7_10 > 2.04783 > 7.88445e-05 > 1 > 7_S_5_15_9_8 > 9_R_11_17_7_10 > 7_S_5_15_9_8 > 9_R_11_17_7_10 > ZINC02179591-1339 $$$$ ZINC02179592 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.4360 2.5464 7.2105 C 0 0 0 0 0 0 0.3679 3.1347 6.0456 C 0 0 0 0 0 0 -0.3583 2.9936 4.7029 C 0 0 0 0 0 0 0.4433 3.5575 3.6809 O 0 0 0 0 0 0 -0.0058 3.5383 2.4142 C 0 0 0 0 0 0 -1.0967 3.0867 2.0608 O 0 0 0 0 0 0 0.9797 4.2046 1.4313 C 0 0 1 0 0 0 1.9735 4.0716 1.8603 H 0 0 0 0 0 0 1.0157 3.6032 0.0007 C 0 0 2 0 0 0 1.9476 3.9463 -0.4517 H 0 0 0 0 0 0 -0.0202 4.1843 -0.8512 N 0 0 0 0 0 0 -0.4295 5.4547 -0.7959 C 0 0 0 0 0 0 -1.1557 5.9370 -1.6533 O 0 0 0 0 0 0 0.0146 6.1802 0.2436 N 0 0 0 0 0 0 0.6839 5.7052 1.3823 C 0 0 0 0 0 0 1.0878 6.5736 2.3267 C 0 0 0 0 0 0 1.0829 2.0726 -0.0446 C 0 0 0 0 0 0 -0.0541 1.3102 -0.4008 C 0 0 0 0 0 0 0.0086 -0.0955 -0.4395 C 0 0 0 0 0 0 1.2096 -0.7546 -0.1204 C 0 0 0 0 0 0 2.3449 -0.0078 0.2449 C 0 0 0 0 0 0 2.2843 1.4000 0.2875 C 0 0 0 0 0 0 3.3951 2.1035 0.6554 O 0 0 0 0 0 0 0.1023 2.6596 8.1519 H 0 0 0 0 0 0 -1.3995 3.0460 7.3165 H 0 0 0 0 0 0 -0.6249 1.4827 7.0616 H 0 0 0 0 0 0 1.3377 2.6390 5.9875 H 0 0 0 0 0 0 0.5699 4.1886 6.2403 H 0 0 0 0 0 0 -1.3229 3.5025 4.7382 H 0 0 0 0 0 0 -0.5492 1.9419 4.4834 H 0 0 0 0 0 0 -0.3641 3.6340 -1.6213 H 0 0 0 0 0 0 -0.2535 7.1516 0.2298 H 0 0 0 0 0 0 0.8881 7.6328 2.2521 H 0 0 0 0 0 0 1.6279 6.2320 3.1987 H 0 0 0 0 0 0 -0.9927 1.7964 -0.6237 H 0 0 0 0 0 0 -0.8689 -0.6666 -0.7074 H 0 0 0 0 0 0 1.2571 -1.8334 -0.1490 H 0 0 0 0 0 0 3.2572 -0.5289 0.4942 H 0 0 0 0 0 0 4.1472 1.5553 0.8190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 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 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 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC02179592 > 7_S_5_15_9_8 > 9_S_11_17_7_10 > 6.24616 > 0.000100739 > 1 > 7_S_5_15_9_8 > 9_S_11_17_7_10 > 7_S_5_15_9_8 > 9_S_11_17_7_10 > ZINC02179592-1340 $$$$ ZINC02200057 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.5081 2.8819 2.9886 C 0 0 0 0 0 0 3.4011 2.2108 3.3388 C 0 0 0 0 0 0 2.0191 2.8236 3.3943 C 0 0 0 0 0 0 1.1318 2.1570 2.4475 N 0 0 0 0 0 0 -0.1832 2.4409 2.2661 C 0 0 0 0 0 0 -1.0357 3.5446 3.1943 S 0 0 0 0 0 0 -0.7221 1.6004 1.3286 N 0 0 0 0 0 0 -2.1733 1.3028 1.2750 C 0 0 0 0 0 0 -2.8816 2.0541 0.1244 C 0 0 0 0 0 0 -2.0504 1.9993 -1.1096 C 0 0 0 0 0 0 -0.7387 1.6246 -1.1403 C 0 0 0 0 0 0 -0.3175 1.7013 -2.5124 C 0 0 0 0 0 0 0.8898 1.4451 -3.2034 C 0 0 0 0 0 0 0.9842 1.6272 -4.5990 C 0 0 0 0 0 0 -0.1309 2.0721 -5.3357 C 0 0 0 0 0 0 -1.3460 2.3361 -4.6764 C 0 0 0 0 0 0 -1.4319 2.1511 -3.2853 C 0 0 0 0 0 0 -2.4677 2.3253 -2.3868 N 0 0 0 0 0 0 -3.3982 2.6443 -2.6079 H 0 0 0 0 0 0 0.0161 1.2265 0.0950 C 0 0 0 0 0 0 4.4692 3.9268 2.7151 H 0 0 0 0 0 0 5.4728 2.3956 2.9707 H 0 0 0 0 0 0 3.4790 1.1670 3.6104 H 0 0 0 0 0 0 2.0711 3.8896 3.1651 H 0 0 0 0 0 0 1.6301 2.7246 4.4092 H 0 0 0 0 0 0 1.5229 1.4336 1.8665 H 0 0 0 0 0 0 -2.6840 1.4717 2.2234 H 0 0 0 0 0 0 -2.2618 0.2318 1.0905 H 0 0 0 0 0 0 -3.0342 3.0957 0.4101 H 0 0 0 0 0 0 -3.8683 1.6260 -0.0537 H 0 0 0 0 0 0 1.7504 1.1052 -2.6486 H 0 0 0 0 0 0 1.9170 1.4254 -5.1071 H 0 0 0 0 0 0 -0.0525 2.2107 -6.4051 H 0 0 0 0 0 0 -2.2028 2.6779 -5.2364 H 0 0 0 0 0 0 0.1734 0.1476 0.1022 H 0 0 0 0 0 0 1.0060 1.6813 0.0490 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02200057 > 14.1622 > 0.000101196 > 1 > ZINC02200057-1341 $$$$ ZINC02202278 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.3379 1.7596 -0.1756 C 0 0 0 0 0 0 -0.0188 1.2465 -0.2254 N 0 0 0 0 0 0 -1.2484 1.8442 -0.0350 C 0 0 0 0 0 0 -2.3998 1.1873 -0.1249 N 0 0 0 0 0 0 -3.5153 2.0023 0.1071 C 0 0 0 0 0 0 -3.1554 3.3036 0.3691 C 0 0 0 0 0 0 -1.4297 3.5462 0.3451 S 0 0 0 0 0 0 -4.8769 1.4610 0.0416 C 0 0 0 0 0 0 -6.0565 2.1603 -0.0190 C 0 0 0 0 0 0 -7.1165 1.2715 -0.0635 N 0 0 0 0 0 0 -8.0837 1.5555 -0.1176 H 0 0 0 0 0 0 -6.6590 -0.0286 -0.0249 C 0 0 0 0 0 0 -5.2386 0.0579 0.0461 C 0 0 0 0 0 0 -4.5355 -1.1689 0.1061 C 0 0 0 0 0 0 -5.1996 -2.4218 0.0910 C 0 0 0 0 0 0 -6.6101 -2.4668 0.0155 C 0 0 0 0 0 0 -7.3396 -1.2564 -0.0419 C 0 0 0 0 0 0 -7.1992 -3.7137 0.0041 O 0 0 0 0 0 0 -8.6129 -3.7966 -0.0783 C 0 0 0 0 0 0 -4.5404 -3.6322 0.1472 O 0 0 0 0 0 0 -3.1227 -3.6314 0.2159 C 0 0 0 0 0 0 1.4745 2.5494 -0.9154 H 0 0 0 0 0 0 1.5542 2.1711 0.8111 H 0 0 0 0 0 0 2.0565 0.9661 -0.3826 H 0 0 0 0 0 0 -0.0972 0.2665 -0.4532 H 0 0 0 0 0 0 -3.8035 4.1376 0.5816 H 0 0 0 0 0 0 -6.2176 3.2287 -0.0409 H 0 0 0 0 0 0 -3.4622 -1.1150 0.1644 H 0 0 0 0 0 0 -8.4144 -1.2487 -0.0976 H 0 0 0 0 0 0 -9.0900 -3.3203 0.7791 H 0 0 0 0 0 0 -8.9851 -3.3459 -0.9991 H 0 0 0 0 0 0 -8.9106 -4.8450 -0.0808 H 0 0 0 0 0 0 -2.6814 -3.1574 -0.6618 H 0 0 0 0 0 0 -2.7677 -3.1298 1.1171 H 0 0 0 0 0 0 -2.7649 -4.6603 0.2493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02202278 > -10.1566 > 0.000101733 > 1 > ZINC02202278-1342 $$$$ ZINC02210173 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0249 1.5260 -0.0829 C 0 0 0 0 0 0 -0.7396 1.6468 1.1380 O 0 0 0 0 0 0 -0.1368 1.1914 2.2886 C 0 0 0 0 0 0 1.1501 0.6050 2.3402 C 0 0 0 0 0 0 1.6901 0.1658 3.5669 C 0 0 0 0 0 0 0.9777 0.2915 4.7848 C 0 0 0 0 0 0 -0.3173 0.8847 4.6998 C 0 0 0 0 0 0 -0.8652 1.3262 3.4830 C 0 0 0 0 0 0 -0.8134 0.8978 5.9859 N 0 0 0 0 0 0 -1.7147 1.2576 6.2635 H 0 0 0 0 0 0 0.1018 0.3446 6.8644 C 0 0 0 0 0 0 1.2238 -0.0420 6.1736 C 0 0 0 0 0 0 2.4340 -0.6736 6.7116 C 0 0 0 0 0 0 2.6313 -1.1155 7.9993 C 0 0 0 0 0 0 4.2128 -1.8052 8.2440 S 0 0 0 0 0 0 4.5668 -1.4596 6.5619 C 0 0 0 0 0 0 3.5626 -0.8844 5.9089 N 0 0 0 0 0 0 5.7756 -1.7696 5.9704 N 0 0 0 0 0 0 6.9676 -2.4386 6.4511 C 0 0 0 0 0 0 6.9108 -3.9284 6.2036 C 0 0 0 0 0 0 7.8107 -4.6064 5.4766 C 0 0 0 0 0 0 0.1887 0.4823 -0.3173 H 0 0 0 0 0 0 0.9086 2.0896 -0.0550 H 0 0 0 0 0 0 -0.6294 1.9293 -0.8952 H 0 0 0 0 0 0 1.7489 0.4787 1.4512 H 0 0 0 0 0 0 2.6734 -0.2779 3.5792 H 0 0 0 0 0 0 -1.8471 1.7709 3.4540 H 0 0 0 0 0 0 -0.1110 0.2690 7.9210 H 0 0 0 0 0 0 1.9374 -1.0799 8.8225 H 0 0 0 0 0 0 5.7844 -1.5576 4.9841 H 0 0 0 0 0 0 7.8420 -2.0100 5.9596 H 0 0 0 0 0 0 7.0844 -2.2587 7.5208 H 0 0 0 0 0 0 6.0844 -4.4594 6.6555 H 0 0 0 0 0 0 8.6489 -4.1074 5.0125 H 0 0 0 0 0 0 7.7197 -5.6733 5.3348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02210173 > -18.9988 > 0.000150185 > 1 > ZINC02210173-1343 $$$$ ZINC02213867 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0136 1.0087 2.6024 C 0 0 0 0 0 0 -0.6846 1.5476 1.3487 C 0 0 0 0 0 0 -0.0142 1.0709 0.0524 C 0 0 0 0 0 0 -0.7134 1.6111 -1.2027 C 0 0 0 0 0 0 -0.0380 1.1336 -2.5017 C 0 0 0 0 0 0 -0.7207 1.6547 -3.6945 N 0 0 0 0 0 0 -1.7599 0.8530 -4.2516 C 0 0 0 0 0 0 -2.4549 1.1759 -5.3114 N 0 0 0 0 0 0 -2.1365 2.4026 -5.9178 C 0 0 0 0 0 0 -2.6934 3.0514 -7.0750 C 0 0 0 0 0 0 -1.9739 4.2877 -7.2230 C 0 0 0 0 0 0 -2.2557 5.1904 -8.2634 C 0 0 0 0 0 0 -3.2683 4.8846 -9.1908 C 0 0 0 0 0 0 -3.9888 3.6810 -9.0697 C 0 0 0 0 0 0 -3.7078 2.7742 -8.0269 C 0 0 0 0 0 0 -4.6237 1.3132 -7.9274 Cl 0 0 0 0 0 0 -1.0467 4.3356 -6.1896 N 0 0 0 0 0 0 -0.3711 5.0562 -5.9789 H 0 0 0 0 0 0 -1.1600 3.1984 -5.4201 C 0 0 0 0 0 0 -0.3728 2.8543 -4.2377 C 0 0 0 0 0 0 0.5054 3.6080 -3.8151 O 0 0 0 0 0 0 0.0018 -0.0814 2.6247 H 0 0 0 0 0 0 1.0535 1.3340 2.6464 H 0 0 0 0 0 0 -0.4822 1.3636 3.5064 H 0 0 0 0 0 0 -0.6878 2.6381 1.3810 H 0 0 0 0 0 0 -1.7303 1.2367 1.3589 H 0 0 0 0 0 0 -0.0084 -0.0197 0.0267 H 0 0 0 0 0 0 1.0308 1.3851 0.0487 H 0 0 0 0 0 0 -1.7600 1.3030 -1.1933 H 0 0 0 0 0 0 -0.7131 2.7022 -1.1720 H 0 0 0 0 0 0 1.0076 1.4492 -2.5066 H 0 0 0 0 0 0 -0.0027 0.0429 -2.5254 H 0 0 0 0 0 0 -1.9427 -0.0776 -3.7117 H 0 0 0 0 0 0 -1.7005 6.1125 -8.3523 H 0 0 0 0 0 0 -3.4946 5.5705 -9.9954 H 0 0 0 0 0 0 -4.7671 3.4445 -9.7812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02213867 > 21.4941 > 8.33279e-05 > 1 > ZINC02213867-1344 $$$$ ZINC02217534 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7872 -0.6749 3.5181 C 0 0 0 0 0 0 2.5936 -1.5935 3.7845 C 0 0 0 0 0 0 2.5333 -2.2462 4.9624 C 0 0 0 0 0 0 1.3483 -3.0481 5.4570 C 0 0 0 0 0 0 0.1944 -2.8440 4.4973 C 0 0 0 0 0 0 0.2694 -2.1909 3.3203 C 0 0 0 0 0 0 1.5017 -1.6300 2.8568 N 0 0 0 0 0 0 1.6438 -1.2761 1.5283 C 0 0 0 0 0 0 2.7414 -1.1030 0.9870 O 0 0 0 0 0 0 0.3966 -1.1178 0.7585 C 0 0 0 0 0 0 -0.7699 -1.5209 1.2997 C 0 0 0 0 0 0 -0.8774 -2.0758 2.5522 N 0 0 0 0 0 0 -1.9646 -1.4039 0.7014 O 0 0 0 0 0 0 0.4717 -0.4792 -0.6247 C 0 0 0 0 0 0 0.3520 1.0341 -0.5874 C 0 0 0 0 0 0 -0.9106 1.6507 -0.7098 C 0 0 0 0 0 0 -1.0192 3.0544 -0.6668 C 0 0 0 0 0 0 0.1340 3.8458 -0.5000 C 0 0 0 0 0 0 1.3958 3.2327 -0.3755 C 0 0 0 0 0 0 1.5048 1.8293 -0.4191 C 0 0 0 0 0 0 0.9426 -2.5465 6.8524 C 0 0 0 0 0 0 1.7179 -4.5379 5.5185 C 0 0 0 0 0 0 3.4958 0.2406 3.0019 H 0 0 0 0 0 0 4.2574 -0.3652 4.4518 H 0 0 0 0 0 0 4.5412 -1.1909 2.9225 H 0 0 0 0 0 0 3.3594 -2.1603 5.6543 H 0 0 0 0 0 0 -0.7482 -3.2627 4.8204 H 0 0 0 0 0 0 -1.7230 -2.5291 2.8700 H 0 0 0 0 0 0 -2.6417 -1.4128 1.3580 H 0 0 0 0 0 0 -0.3236 -0.8810 -1.2529 H 0 0 0 0 0 0 1.3979 -0.7615 -1.1271 H 0 0 0 0 0 0 -1.7980 1.0468 -0.8337 H 0 0 0 0 0 0 -1.9875 3.5237 -0.7615 H 0 0 0 0 0 0 0.0510 4.9224 -0.4671 H 0 0 0 0 0 0 2.2815 3.8375 -0.2461 H 0 0 0 0 0 0 2.4752 1.3625 -0.3191 H 0 0 0 0 0 0 0.0821 -3.0929 7.2402 H 0 0 0 0 0 0 1.7546 -2.6654 7.5709 H 0 0 0 0 0 0 0.6775 -1.4883 6.8312 H 0 0 0 0 0 0 2.0097 -4.9131 4.5364 H 0 0 0 0 0 0 2.5542 -4.7133 6.1964 H 0 0 0 0 0 0 0.8808 -5.1443 5.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 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 12 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 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 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02217534 > 46.9636 > 9.07917e-05 > 1 > ZINC02217534-1345 $$$$ ZINC02223055 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0348 0.6616 0.1897 C 0 0 0 0 0 0 -0.6798 1.3728 1.2916 C 0 0 0 0 0 0 -1.9632 1.8645 1.3196 C 0 0 0 0 0 0 -2.1421 2.4730 2.6156 C 0 0 0 0 0 0 -3.1920 3.1663 3.2643 C 0 0 0 0 0 0 -3.0711 3.6512 4.5821 C 0 0 0 0 0 0 -1.8577 3.4480 5.2845 C 0 0 0 0 0 0 -0.7881 2.7745 4.6665 C 0 0 0 0 0 0 -0.9354 2.3009 3.3523 C 0 0 0 0 0 0 -0.0742 1.6300 2.5110 N 0 0 0 0 0 0 0.8743 1.3650 2.7280 H 0 0 0 0 0 0 -4.1674 4.3022 5.1014 O 0 0 0 0 0 0 -4.0770 4.8238 6.4190 C 0 0 0 0 0 0 -2.9960 1.8254 0.2834 C 0 0 0 0 0 0 -4.3030 1.3928 0.3803 C 0 0 0 0 0 0 -5.1549 1.5521 -1.1354 S 0 0 0 0 0 0 -3.6836 2.1774 -1.8543 C 0 0 0 0 0 0 -2.6633 2.2517 -1.0090 N 0 0 0 0 0 0 -3.5976 2.5547 -3.1803 N 0 0 0 0 0 0 -4.5652 2.5609 -4.2619 C 0 0 0 0 0 0 -5.0046 0.8229 1.5704 C 0 0 0 0 0 0 -0.6346 -0.0334 -0.3184 H 0 0 0 0 0 0 0.8868 0.0932 0.5621 H 0 0 0 0 0 0 0.3966 1.3729 -0.5533 H 0 0 0 0 0 0 -4.1138 3.3355 2.7306 H 0 0 0 0 0 0 -1.7227 3.8035 6.2948 H 0 0 0 0 0 0 0.1377 2.6273 5.2004 H 0 0 0 0 0 0 -3.9066 4.0324 7.1499 H 0 0 0 0 0 0 -3.2841 5.5687 6.4991 H 0 0 0 0 0 0 -5.0159 5.3135 6.6768 H 0 0 0 0 0 0 -2.6825 2.9069 -3.4200 H 0 0 0 0 0 0 -4.9363 1.5522 -4.4476 H 0 0 0 0 0 0 -5.4135 3.1988 -4.0108 H 0 0 0 0 0 0 -4.1124 2.9358 -5.1802 H 0 0 0 0 0 0 -5.6361 1.5736 2.0453 H 0 0 0 0 0 0 -5.6392 -0.0150 1.2819 H 0 0 0 0 0 0 -4.2948 0.4578 2.3132 H 0 0 0 0 0 0 1 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 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 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 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02223055 > -4.85621 > 0.000105543 > 1 > ZINC02223055-1346 $$$$ ZINC02223200 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.6449 3.3008 1.2287 C 0 0 0 0 0 0 1.7317 2.7026 0.1557 C 0 0 0 0 0 0 0.4494 2.3070 0.7054 N 0 0 0 0 0 0 -0.6724 1.7383 0.1346 C 0 0 0 0 0 0 -1.7713 1.4463 0.8226 N 0 0 0 0 0 0 -2.7690 0.8600 0.0315 C 0 0 0 0 0 0 -2.3912 0.7645 -1.2864 C 0 0 0 0 0 0 -0.7740 1.3450 -1.5713 S 0 0 0 0 0 0 -4.0384 0.5022 0.6653 C 0 0 0 0 0 0 -4.6548 1.1701 1.6923 C 0 0 0 0 0 0 -5.8534 0.5497 1.9902 N 0 0 0 0 0 0 -6.4833 0.8693 2.7114 H 0 0 0 0 0 0 -6.0385 -0.5501 1.1790 C 0 0 0 0 0 0 -4.8908 -0.6238 0.3295 C 0 0 0 0 0 0 -4.8349 -1.7158 -0.5836 C 0 0 0 0 0 0 -5.9037 -2.6496 -0.6483 C 0 0 0 0 0 0 -7.0345 -2.5364 0.1946 C 0 0 0 0 0 0 -7.0878 -1.4787 1.1133 C 0 0 0 0 0 0 -8.1055 -3.4022 0.1885 O 0 0 0 0 0 0 -8.0890 -4.4895 -0.7246 C 0 0 0 0 0 0 -3.7122 -1.8198 -1.3787 O 0 0 0 0 0 0 -3.5149 -2.9985 -2.1456 C 0 0 0 0 0 0 2.2022 4.1907 1.6774 H 0 0 0 0 0 0 2.8475 2.5832 2.0244 H 0 0 0 0 0 0 3.6033 3.5925 0.7981 H 0 0 0 0 0 0 2.2069 1.8317 -0.2983 H 0 0 0 0 0 0 1.5671 3.4273 -0.6432 H 0 0 0 0 0 0 0.3397 2.4536 1.6972 H 0 0 0 0 0 0 -2.9730 0.3776 -2.1073 H 0 0 0 0 0 0 -4.3162 2.0526 2.2181 H 0 0 0 0 0 0 -5.8567 -3.4627 -1.3520 H 0 0 0 0 0 0 -7.9409 -1.3884 1.7677 H 0 0 0 0 0 0 -7.2446 -5.1541 -0.5370 H 0 0 0 0 0 0 -9.0010 -5.0738 -0.6042 H 0 0 0 0 0 0 -8.0546 -4.1414 -1.7578 H 0 0 0 0 0 0 -3.5365 -3.8923 -1.5204 H 0 0 0 0 0 0 -4.2605 -3.0883 -2.9363 H 0 0 0 0 0 0 -2.5355 -2.9548 -2.6220 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 4 8 1 0 0 0 4 5 2 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 7 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 31 1 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 33 1 0 0 0 20 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 > ZINC02223200 > -5.31173 > 0.000102549 > 1 > ZINC02223200-1347 $$$$ ZINC02231288 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1500 0.1327 1.8368 C 0 0 0 0 0 0 -4.2480 -0.5052 0.8313 C 0 0 0 0 0 0 -3.3189 0.1041 0.0120 C 0 0 0 0 0 0 -2.6412 -0.8139 -0.8005 N 0 0 0 0 0 0 -3.0314 -2.0671 -0.6077 C 0 0 0 0 0 0 -4.2879 -2.2366 0.6012 S 0 0 0 0 0 0 -2.4996 -3.1405 -1.2949 N 0 0 0 0 0 0 -2.7655 -4.5662 -1.2452 C 0 0 0 0 0 0 -3.0083 1.5331 -0.0995 C 0 0 0 0 0 0 -3.8388 2.6116 0.0791 C 0 0 0 0 0 0 -3.1232 3.7808 -0.1169 N 0 0 0 0 0 0 -3.5259 4.7035 -0.0477 H 0 0 0 0 0 0 -1.8094 3.4969 -0.4207 C 0 0 0 0 0 0 -1.7047 2.0751 -0.4148 C 0 0 0 0 0 0 -0.4264 1.5335 -0.6945 C 0 0 0 0 0 0 0.6929 2.3445 -0.9719 C 0 0 0 0 0 0 0.5421 3.7529 -0.9712 C 0 0 0 0 0 0 -0.7112 4.3285 -0.6946 C 0 0 0 0 0 0 1.8785 1.6931 -1.2290 O 0 0 0 0 0 0 3.0262 2.4763 -1.5207 C 0 0 0 0 0 0 -6.0079 0.5942 1.3483 H 0 0 0 0 0 0 -5.5250 -0.6015 2.5501 H 0 0 0 0 0 0 -4.6217 0.9015 2.4012 H 0 0 0 0 0 0 -1.7873 -2.8590 -1.9531 H 0 0 0 0 0 0 -3.8069 -4.7692 -1.4983 H 0 0 0 0 0 0 -2.1291 -5.1001 -1.9516 H 0 0 0 0 0 0 -2.5720 -4.9557 -0.2450 H 0 0 0 0 0 0 -4.8914 2.6286 0.3222 H 0 0 0 0 0 0 -0.3065 0.4611 -0.6984 H 0 0 0 0 0 0 1.3726 4.4104 -1.1786 H 0 0 0 0 0 0 -0.8227 5.4013 -0.6928 H 0 0 0 0 0 0 2.8795 3.0795 -2.4176 H 0 0 0 0 0 0 3.2878 3.1264 -0.6848 H 0 0 0 0 0 0 3.8745 1.8166 -1.7027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02231288 > -5.58033 > 5.37153e-05 > 1 > ZINC02231288-1348 $$$$ ZINC02236712 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.7573 0.8086 0.2479 C 0 0 0 0 0 0 -3.6343 1.8403 0.3642 C 0 0 0 0 0 0 -2.3985 1.1816 0.1283 O 0 0 0 0 0 0 -1.2404 1.9249 0.1734 C 0 0 0 0 0 0 -1.1924 3.3117 0.4570 C 0 0 0 0 0 0 0.0419 3.9861 0.4721 C 0 0 0 0 0 0 1.2238 3.2734 0.2109 C 0 0 0 0 0 0 1.2230 1.8759 -0.0661 C 0 0 0 0 0 0 -0.0395 1.2336 -0.0852 C 0 0 0 0 0 0 2.5917 1.4617 -0.2752 C 0 0 0 0 0 0 3.3649 2.5923 -0.1404 C 0 0 0 0 0 0 2.5421 3.6675 0.1526 N 0 0 0 0 0 0 2.8833 4.6058 0.2946 H 0 0 0 0 0 0 4.8461 2.7503 -0.2567 C 0 0 0 0 0 0 2.9946 0.0816 -0.5605 C 0 0 0 0 0 0 2.4238 -1.0849 -0.1074 C 0 0 0 0 0 0 3.2352 -2.5082 -0.7007 S 0 0 0 0 0 0 4.3498 -1.4547 -1.5515 C 0 0 0 0 0 0 4.1047 -0.1602 -1.3813 N 0 0 0 0 0 0 5.3880 -1.9326 -2.3257 N 0 0 0 0 0 0 5.8332 -3.2760 -2.6468 C 0 0 0 0 0 0 -4.7699 0.3581 -0.7447 H 0 0 0 0 0 0 -4.6277 0.0088 0.9771 H 0 0 0 0 0 0 -5.7302 1.2681 0.4215 H 0 0 0 0 0 0 -3.6453 2.2839 1.3610 H 0 0 0 0 0 0 -3.7886 2.6347 -0.3676 H 0 0 0 0 0 0 -2.0878 3.8794 0.6602 H 0 0 0 0 0 0 0.0761 5.0440 0.6810 H 0 0 0 0 0 0 -0.0948 0.1826 -0.3172 H 0 0 0 0 0 0 5.1583 2.6758 -1.2988 H 0 0 0 0 0 0 5.1829 3.7114 0.1312 H 0 0 0 0 0 0 5.3615 1.9660 0.2987 H 0 0 0 0 0 0 1.5783 -1.1922 0.5528 H 0 0 0 0 0 0 5.9203 -1.1895 -2.7536 H 0 0 0 0 0 0 6.1020 -3.8162 -1.7382 H 0 0 0 0 0 0 5.0416 -3.8289 -3.1542 H 0 0 0 0 0 0 6.7055 -3.2458 -3.3004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02236712 > -13.2534 > 8.85517e-05 > 1 > ZINC02236712-1349 $$$$ ZINC02263982 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7118 -1.7905 4.0670 C 0 0 0 0 0 0 -3.9525 -0.7908 3.5954 C 0 0 0 0 0 0 -2.6945 -0.9916 2.7687 C 0 0 0 0 0 0 -2.8374 -0.4280 1.4079 N 0 0 0 0 0 0 -2.5664 0.8914 1.2156 C 0 0 0 0 0 0 -2.2549 1.6330 2.1551 O 0 0 0 0 0 0 -2.5473 1.5178 -0.2043 C 0 0 2 0 0 0 -3.2063 2.3840 -0.1304 H 0 0 0 0 0 0 -3.2771 0.5453 -1.1577 C 0 0 0 0 0 0 -3.6457 0.9312 -2.2659 O 0 0 0 0 0 0 -3.4925 -0.7201 -0.7981 N 0 0 0 0 0 0 -3.2655 -1.2501 0.4092 C 0 0 0 0 0 0 -3.4870 -2.4486 0.5706 O 0 0 0 0 0 0 -1.2032 2.0829 -0.7213 C 0 0 0 0 0 0 -1.1375 2.7967 -1.8633 C 0 0 0 0 0 0 -0.0783 1.8838 0.0857 N 0 0 0 0 0 0 1.2073 1.6761 -0.2707 C 0 0 0 0 0 0 1.5814 1.2391 -1.5631 C 0 0 0 0 0 0 2.9366 1.0131 -1.8740 C 0 0 0 0 0 0 3.9268 1.2120 -0.8953 C 0 0 0 0 0 0 3.5616 1.6313 0.3966 C 0 0 0 0 0 0 2.2065 1.8567 0.7086 C 0 0 0 0 0 0 5.2281 0.9942 -1.1940 F 0 0 0 0 0 0 -4.4637 -2.8242 3.8714 H 0 0 0 0 0 0 -5.5955 -1.5900 4.6553 H 0 0 0 0 0 0 -4.2307 0.2324 3.8098 H 0 0 0 0 0 0 -2.4395 -2.0530 2.7425 H 0 0 0 0 0 0 -1.8588 -0.5320 3.2998 H 0 0 0 0 0 0 -3.8892 -1.3326 -1.4923 H 0 0 0 0 0 0 -2.0146 2.9688 -2.4723 H 0 0 0 0 0 0 -0.2127 3.2320 -2.2138 H 0 0 0 0 0 0 -0.2524 1.8165 1.0844 H 0 0 0 0 0 0 0.8377 1.0592 -2.3246 H 0 0 0 0 0 0 3.2195 0.6818 -2.8619 H 0 0 0 0 0 0 4.3245 1.7789 1.1464 H 0 0 0 0 0 0 1.9446 2.1803 1.7055 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02263982 > 7_S_5_9_14_8 > 4.82711 > 6.17278e-05 > 1 > 7_S_5_9_14_8 > 7_S_5_9_14_8 > ZINC02263982-1350 $$$$ ZINC02267756 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.4709 -2.7531 0.1008 C 0 0 0 0 0 0 0.5119 -2.0024 -1.0873 C 0 0 0 0 0 0 0.4424 -0.5987 -1.0318 C 0 0 0 0 0 0 0.3249 0.0634 0.2058 C 0 0 0 0 0 0 0.2534 -0.6864 1.4123 C 0 0 0 0 0 0 0.3471 -2.0988 1.3417 C 0 0 0 0 0 0 0.1189 -0.0106 2.7524 C 0 0 0 0 0 0 0.5476 1.1303 2.9468 O 0 0 0 0 0 0 -0.5525 -0.6863 3.6923 N 0 0 0 0 0 0 -0.7081 -0.1614 4.9717 N 0 0 0 0 0 0 -0.7290 -0.9661 6.1021 C 0 0 0 0 0 0 -0.4093 -2.2781 6.0870 C 0 0 0 0 0 0 1.0946 -2.4880 5.9050 C 0 0 0 0 0 0 1.8143 -1.8001 7.1032 C 0 0 2 0 0 0 2.8954 -1.8699 6.9772 H 0 0 0 0 0 0 1.3955 -2.5052 8.4137 C 0 0 0 0 0 0 -0.1414 -2.4219 8.5643 C 0 0 2 0 0 0 -0.4534 -2.9407 9.4715 H 0 0 0 0 0 0 -0.8001 -3.0716 7.3299 C 0 0 0 0 0 0 -0.5829 -0.9411 8.6236 C 0 0 0 0 0 0 -0.1601 -0.2313 7.3150 C 0 0 1 0 0 0 1.3869 -0.3070 7.1942 C 0 0 0 0 0 0 0.2873 1.4295 0.1928 O 0 0 0 0 0 0 0.5388 -3.8310 0.0595 H 0 0 0 0 0 0 0.6071 -2.4994 -2.0418 H 0 0 0 0 0 0 0.4878 -0.0222 -1.9447 H 0 0 0 0 0 0 0.3345 -2.6985 2.2401 H 0 0 0 0 0 0 -0.9545 -1.5977 3.5335 H 0 0 0 0 0 0 -0.3856 0.7959 5.0669 H 0 0 0 0 0 0 1.3333 -3.5509 5.8533 H 0 0 0 0 0 0 1.4306 -2.0497 4.9652 H 0 0 0 0 0 0 1.8877 -2.0431 9.2706 H 0 0 0 0 0 0 1.7172 -3.5474 8.4005 H 0 0 0 0 0 0 -1.8862 -3.0574 7.4307 H 0 0 0 0 0 0 -0.5108 -4.1182 7.2270 H 0 0 0 0 0 0 -1.6644 -0.8758 8.7509 H 0 0 0 0 0 0 -0.1404 -0.4446 9.4880 H 0 0 0 0 0 0 -0.4929 0.8077 7.3301 H 0 0 0 0 0 0 1.8626 0.1775 8.0479 H 0 0 0 0 0 0 1.7283 0.2320 6.3092 H 0 0 0 0 0 0 0.3943 1.7906 1.0679 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 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 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 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02267756 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 84.6594 > 7.37855e-05 > 1 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_38 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_38 > ZINC02267756-1351 $$$$ ZINC02273184 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.5826 2.2659 -0.0629 C 0 0 0 0 0 0 7.3842 1.3092 -0.0573 C 0 0 0 0 0 0 6.0390 2.0472 -0.0436 C 0 0 0 0 0 0 4.8489 1.0786 -0.0382 C 0 0 0 0 0 0 3.5785 1.7850 -0.0252 N 0 0 0 0 0 0 2.3622 1.2135 -0.0179 C 0 0 0 0 0 0 1.2030 1.9912 -0.0055 C 0 0 0 0 0 0 -0.0369 1.3044 0.0015 C 0 0 0 0 0 0 -1.0561 2.3220 0.0137 C 0 0 0 0 0 0 -2.4680 2.3146 0.0249 C 0 0 0 0 0 0 -3.2170 3.5079 0.0357 C 0 0 0 0 0 0 -2.5313 4.7477 0.0354 C 0 0 0 0 0 0 -1.1244 4.7833 0.0244 C 0 0 0 0 0 0 -0.3914 3.5825 0.0136 C 0 0 0 0 0 0 0.9824 3.3654 0.0019 N 0 0 0 0 0 0 1.6933 4.0803 -0.0009 H 0 0 0 0 0 0 -4.5888 3.3812 0.0461 O 0 0 0 0 0 0 -5.3727 4.5649 0.0572 C 0 0 0 0 0 0 -0.1204 -0.0265 -0.0033 N 0 0 0 0 0 0 1.0596 -0.6457 -0.0152 C 0 0 0 0 0 0 2.2801 -0.1185 -0.0227 N 0 0 0 0 0 0 8.5702 2.9108 -0.9421 H 0 0 0 0 0 0 8.5842 2.9036 0.8216 H 0 0 0 0 0 0 9.5217 1.7118 -0.0726 H 0 0 0 0 0 0 7.4506 0.6541 0.8125 H 0 0 0 0 0 0 7.4368 0.6612 -0.9335 H 0 0 0 0 0 0 5.9779 2.6990 -0.9165 H 0 0 0 0 0 0 5.9918 2.6918 0.8353 H 0 0 0 0 0 0 4.8961 0.4244 0.8342 H 0 0 0 0 0 0 4.8822 0.4316 -0.9165 H 0 0 0 0 0 0 3.6101 2.7882 -0.0213 H 0 0 0 0 0 0 -2.9770 1.3620 0.0251 H 0 0 0 0 0 0 -3.0626 5.6868 0.0434 H 0 0 0 0 0 0 -0.6134 5.7346 0.0242 H 0 0 0 0 0 0 -5.1789 5.1631 0.9485 H 0 0 0 0 0 0 -5.1930 5.1704 -0.8322 H 0 0 0 0 0 0 -6.4290 4.2962 0.0644 H 0 0 0 0 0 0 1.0189 -1.7246 -0.0193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 21 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 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 17 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 M END > ZINC02273184 > -92.3326 > 5.41987e-05 > 1 > ZINC02273184-1352 $$$$ ZINC02292290 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.9314 5.1192 -0.0115 C 0 0 0 0 0 0 5.7884 4.1938 0.2285 C 0 0 0 0 0 0 5.6940 2.9009 0.6614 C 0 0 0 0 0 0 4.3065 2.5866 0.6838 C 0 0 0 0 0 0 3.6538 3.7119 0.2637 C 0 0 0 0 0 0 4.5493 4.6977 -0.0191 O 0 0 0 0 0 0 2.2400 4.0074 0.0720 C 0 0 0 0 0 0 1.1653 3.0693 -0.1353 C 0 0 0 0 0 0 1.0220 1.6623 -0.2210 C 0 0 0 0 0 0 -0.2406 1.0686 -0.4451 C 0 0 0 0 0 0 -1.3926 1.8691 -0.5936 C 0 0 0 0 0 0 -1.2819 3.2709 -0.5213 C 0 0 0 0 0 0 -0.0162 3.8367 -0.2971 C 0 0 0 0 0 0 0.2896 5.1740 -0.2054 O 0 0 0 0 0 0 1.6371 5.2487 0.0262 C 0 0 0 0 0 0 2.1949 6.6286 0.1556 C 0 0 0 0 0 0 2.5220 7.2598 -1.2061 C 0 0 0 0 0 0 3.1426 8.6388 -1.0803 C 0 0 0 0 0 0 4.4178 8.8769 -1.4354 C 0 0 0 0 0 0 2.2870 9.6043 -0.5725 N 0 0 0 0 0 0 2.7767 10.9039 -0.3647 O 0 0 0 0 0 0 7.4125 5.3885 0.9286 H 0 0 0 0 0 0 7.6775 4.6533 -0.6549 H 0 0 0 0 0 0 6.5967 6.0382 -0.4936 H 0 0 0 0 0 0 6.5209 2.2608 0.9320 H 0 0 0 0 0 0 3.8486 1.6555 0.9806 H 0 0 0 0 0 0 1.8949 1.0374 -0.1195 H 0 0 0 0 0 0 -0.3252 -0.0081 -0.5066 H 0 0 0 0 0 0 -2.3557 1.4081 -0.7662 H 0 0 0 0 0 0 -2.1449 3.9082 -0.6363 H 0 0 0 0 0 0 1.4817 7.2518 0.6950 H 0 0 0 0 0 0 3.0910 6.6076 0.7762 H 0 0 0 0 0 0 3.2011 6.6037 -1.7534 H 0 0 0 0 0 0 1.6167 7.3282 -1.8107 H 0 0 0 0 0 0 4.8654 9.8552 -1.3404 H 0 0 0 0 0 0 5.0433 8.0874 -1.8255 H 0 0 0 0 0 0 1.3390 9.4471 -0.2482 H 0 0 0 0 0 0 2.7053 11.3473 -1.1986 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02292290 > 0.192371 > 0.000138342 > 1 > ZINC02292290-1353 $$$$ ZINC02294557 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.1166 -2.4964 -2.6790 C 0 0 0 0 0 0 -5.7519 -2.0092 -3.1808 C 0 0 0 0 0 0 -4.8557 -1.4932 -2.0485 C 0 0 0 0 0 0 -3.2511 -0.9288 -2.6881 S 0 0 0 0 0 0 -2.2751 -0.4854 -1.2700 C 0 0 0 0 0 0 -0.9559 -0.2015 -1.3308 C 0 0 0 0 0 0 -0.1761 0.1788 -0.0787 C 0 0 2 0 0 0 0.7872 -0.3268 -0.1613 H 0 0 0 0 0 0 -0.8672 -0.3502 1.2044 C 0 0 0 0 0 0 -2.3997 -0.3011 1.1405 C 0 0 0 0 0 0 -3.0671 -0.1988 2.1632 O 0 0 0 0 0 0 -2.9799 -0.4304 -0.0617 N 0 0 0 0 0 0 0.1018 1.6764 0.0071 C 0 0 0 0 0 0 -0.9293 2.6235 -0.1882 C 0 0 0 0 0 0 -0.6546 4.0019 -0.1030 C 0 0 0 0 0 0 0.6514 4.4446 0.1792 C 0 0 0 0 0 0 1.6823 3.5072 0.3783 C 0 0 0 0 0 0 1.4082 2.1284 0.2939 C 0 0 0 0 0 0 -0.2179 -0.2947 -2.5513 C 0 0 0 0 0 0 0.4087 -0.3945 -3.5197 N 0 0 0 0 0 0 -7.7280 -2.8567 -3.5070 H 0 0 0 0 0 0 -7.0081 -3.3161 -1.9679 H 0 0 0 0 0 0 -7.6677 -1.6946 -2.1864 H 0 0 0 0 0 0 -5.8999 -1.2189 -3.9182 H 0 0 0 0 0 0 -5.2478 -2.8240 -3.7025 H 0 0 0 0 0 0 -4.6876 -2.2861 -1.3183 H 0 0 0 0 0 0 -5.3475 -0.6669 -1.5342 H 0 0 0 0 0 0 -0.6073 -1.3999 1.3425 H 0 0 0 0 0 0 -0.5065 0.1721 2.0916 H 0 0 0 0 0 0 -3.9866 -0.4556 -0.0854 H 0 0 0 0 0 0 -1.9391 2.3048 -0.4011 H 0 0 0 0 0 0 -1.4470 4.7210 -0.2528 H 0 0 0 0 0 0 0.8620 5.5024 0.2444 H 0 0 0 0 0 0 2.6848 3.8462 0.5962 H 0 0 0 0 0 0 2.2108 1.4222 0.4509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC02294557 > 7_R_6_13_9_8 > 17.5106 > 7.90691e-05 > 1 > 7_R_6_13_9_8 > 7_R_6_13_9_8 > ZINC02294557-1354 $$$$ ZINC02294558 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5354 0.6897 -2.7802 C 0 0 0 0 0 0 -0.8677 1.4640 -1.4990 C 0 0 0 0 0 0 -0.0903 0.9518 -0.2805 C 0 0 0 0 0 0 -0.5160 1.8957 1.2128 S 0 0 0 0 0 0 0.3480 1.1197 2.5587 C 0 0 0 0 0 0 0.1311 1.4204 3.8576 C 0 0 0 0 0 0 0.9102 0.7235 4.9656 C 0 0 1 0 0 0 0.1897 0.5302 5.7617 H 0 0 0 0 0 0 1.4610 -0.6481 4.4976 C 0 0 0 0 0 0 1.9221 -0.6570 3.0339 C 0 0 0 0 0 0 2.7930 -1.4317 2.6554 O 0 0 0 0 0 0 1.3020 0.1685 2.1779 N 0 0 0 0 0 0 2.0106 1.6029 5.5514 C 0 0 0 0 0 0 2.9250 2.2837 4.7154 C 0 0 0 0 0 0 3.9357 3.0893 5.2742 C 0 0 0 0 0 0 4.0418 3.2198 6.6716 C 0 0 0 0 0 0 3.1370 2.5420 7.5101 C 0 0 0 0 0 0 2.1263 1.7356 6.9522 C 0 0 0 0 0 0 -0.8688 2.3594 4.2594 C 0 0 0 0 0 0 -1.6941 3.0908 4.6121 N 0 0 0 0 0 0 -0.7768 -0.3689 -2.6777 H 0 0 0 0 0 0 -1.1043 1.0773 -3.6260 H 0 0 0 0 0 0 0.5231 0.7706 -3.0296 H 0 0 0 0 0 0 -1.9388 1.3950 -1.3036 H 0 0 0 0 0 0 -0.6519 2.5225 -1.6511 H 0 0 0 0 0 0 -0.3181 -0.1016 -0.1114 H 0 0 0 0 0 0 0.9816 1.0344 -0.4635 H 0 0 0 0 0 0 2.2622 -0.9961 5.1510 H 0 0 0 0 0 0 0.6678 -1.3929 4.5656 H 0 0 0 0 0 0 1.5720 0.1126 1.2091 H 0 0 0 0 0 0 2.8639 2.1933 3.6409 H 0 0 0 0 0 0 4.6319 3.6068 4.6300 H 0 0 0 0 0 0 4.8174 3.8381 7.1000 H 0 0 0 0 0 0 3.2186 2.6407 8.5830 H 0 0 0 0 0 0 1.4409 1.2209 7.6104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC02294558 > 7_S_6_13_9_8 > 17.5106 > 8.66101e-05 > 1 > 7_S_6_13_9_8 > 7_S_6_13_9_8 > ZINC02294558-1355 $$$$ ZINC02306420 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1170 0.1506 2.4237 C 0 0 0 0 0 0 2.9069 0.3433 1.1690 C 0 0 0 0 0 0 4.0807 -0.2306 0.7692 C 0 0 0 0 0 0 4.4088 0.3194 -0.5011 C 0 0 0 0 0 0 3.4280 1.1987 -0.8681 C 0 0 0 0 0 0 2.5026 1.2208 0.1690 N 0 0 0 0 0 0 1.3340 2.0098 0.2030 C 0 0 0 0 0 0 0.0840 1.4288 -0.0906 C 0 0 0 0 0 0 -1.0827 2.2181 -0.0577 C 0 0 0 0 0 0 -0.9983 3.5866 0.2683 C 0 0 0 0 0 0 0.2522 4.1668 0.5614 C 0 0 0 0 0 0 1.4194 3.3782 0.5287 C 0 0 0 0 0 0 3.2521 2.0325 -2.1002 C 0 0 0 0 0 0 5.5746 -0.0207 -1.3330 C 0 0 0 0 0 0 6.3367 -1.1284 -1.2479 C 0 0 0 0 0 0 7.5019 -1.4058 -2.0513 C 0 0 0 0 0 0 8.0339 -0.7314 -2.9300 O 0 0 0 0 0 0 7.9001 -2.6060 -1.6214 N 0 0 0 0 0 0 7.1310 -3.1383 -0.6480 C 0 0 0 0 0 0 7.3195 -4.5992 0.1049 S 0 0 0 0 0 0 6.1737 -2.2219 -0.4274 N 0 0 0 0 0 0 1.1467 -0.2970 2.2080 H 0 0 0 0 0 0 2.6412 -0.5058 3.1183 H 0 0 0 0 0 0 1.9472 1.1022 2.9281 H 0 0 0 0 0 0 4.6409 -0.9474 1.3500 H 0 0 0 0 0 0 0.0255 0.3796 -0.3413 H 0 0 0 0 0 0 -2.0413 1.7736 -0.2830 H 0 0 0 0 0 0 -1.8934 4.1918 0.2935 H 0 0 0 0 0 0 0.3168 5.2158 0.8117 H 0 0 0 0 0 0 2.3806 3.8172 0.7537 H 0 0 0 0 0 0 3.4910 3.0762 -1.8965 H 0 0 0 0 0 0 3.8977 1.6912 -2.9086 H 0 0 0 0 0 0 2.2253 1.9854 -2.4638 H 0 0 0 0 0 0 5.8698 0.7321 -2.0510 H 0 0 0 0 0 0 8.7027 -3.0890 -1.9890 H 0 0 0 0 0 0 5.4116 -2.3317 0.2241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC02306420 > -1.89593 > 8.98179e-05 > 1 > ZINC02306420-1356 $$$$ ZINC02315488 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.2934 -2.7288 -1.0259 C 0 0 0 0 0 0 1.9774 -3.1043 -0.6597 O 0 0 0 0 0 0 1.0486 -2.1424 -0.4901 C 0 0 0 0 0 0 1.2616 -0.9372 -0.6247 O 0 0 0 0 0 0 -0.2629 -2.6827 -0.1161 C 0 0 0 0 0 0 -1.4847 -2.0953 0.1089 C 0 0 0 0 0 0 -2.4208 -3.1241 0.4981 C 0 0 0 0 0 0 -3.7751 -3.1868 0.9078 C 0 0 0 0 0 0 -4.3942 -4.4143 1.2237 C 0 0 0 0 0 0 -3.6693 -5.6179 1.1443 C 0 0 0 0 0 0 -2.3178 -5.5928 0.7553 C 0 0 0 0 0 0 -1.7097 -4.3632 0.4451 C 0 0 0 0 0 0 -0.4196 -4.0480 0.0662 N 0 0 0 0 0 0 0.3513 -4.6851 -0.0621 H 0 0 0 0 0 0 -1.7202 -0.6976 0.0271 N 0 0 0 0 0 0 -2.8651 -0.0709 -0.4236 C 0 0 0 0 0 0 -3.9258 -0.5940 -0.7581 O 0 0 0 0 0 0 -2.6292 1.2426 -0.4494 O 0 0 0 0 0 0 -3.6514 2.1153 -0.8948 C 0 0 0 0 0 0 -3.1768 3.5519 -0.8501 C 0 0 0 0 0 0 -3.0885 4.3545 -1.9219 C 0 0 0 0 0 0 3.2952 -2.2014 -1.9808 H 0 0 0 0 0 0 3.7369 -2.0797 -0.2696 H 0 0 0 0 0 0 3.9200 -3.6150 -1.1247 H 0 0 0 0 0 0 -4.3483 -2.2758 0.9758 H 0 0 0 0 0 0 -5.4324 -4.4287 1.5254 H 0 0 0 0 0 0 -4.1496 -6.5559 1.3858 H 0 0 0 0 0 0 -1.7549 -6.5117 0.7016 H 0 0 0 0 0 0 -0.9255 -0.0822 0.1217 H 0 0 0 0 0 0 -3.9446 1.8545 -1.9131 H 0 0 0 0 0 0 -4.5329 2.0110 -0.2605 H 0 0 0 0 0 0 -2.8960 3.9290 0.1228 H 0 0 0 0 0 0 -2.7411 5.3731 -1.8274 H 0 0 0 0 0 0 -3.3600 4.0067 -2.9085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02315488 > -8.58455 > 0.000115013 > 1 > ZINC02315488-1357 $$$$ ZINC02327096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.6638 2.5566 -0.6937 C 0 0 0 0 0 0 1.3061 1.8683 0.5116 C 0 0 0 0 0 0 0.4899 2.1088 1.6482 O 0 0 0 0 0 0 0.8797 1.5822 2.8595 C 0 0 0 0 0 0 2.0467 0.8027 3.0516 C 0 0 0 0 0 0 2.3612 0.3056 4.3293 C 0 0 0 0 0 0 1.5111 0.5887 5.4107 C 0 0 0 0 0 0 0.3290 1.3722 5.2646 C 0 0 0 0 0 0 0.0445 1.8518 3.9629 C 0 0 0 0 0 0 -0.3059 1.4680 6.5608 C 0 0 0 0 0 0 0.4838 0.7544 7.4280 C 0 0 0 0 0 0 1.5681 0.2345 6.7411 N 0 0 0 0 0 0 2.2923 -0.3201 7.1727 H 0 0 0 0 0 0 -1.5554 2.1861 6.8328 C 0 0 0 0 0 0 -2.5245 1.8868 7.7694 C 0 0 0 0 0 0 -3.8319 3.0456 7.7516 S 0 0 0 0 0 0 -3.0076 3.8993 6.4629 C 0 0 0 0 0 0 -1.8582 3.3431 6.1035 N 0 0 0 0 0 0 -3.5103 5.0452 5.8785 N 0 0 0 0 0 0 -4.7220 5.8112 6.1042 C 0 0 0 0 0 0 -2.5629 0.7363 8.7213 C 0 0 0 0 0 0 0.5790 3.6306 -0.5279 H 0 0 0 0 0 0 1.2559 2.4003 -1.5953 H 0 0 0 0 0 0 -0.3375 2.1660 -0.8760 H 0 0 0 0 0 0 1.3885 0.7970 0.3216 H 0 0 0 0 0 0 2.3088 2.2678 0.6711 H 0 0 0 0 0 0 2.7138 0.5728 2.2348 H 0 0 0 0 0 0 3.2496 -0.2893 4.4722 H 0 0 0 0 0 0 -0.8421 2.4479 3.8112 H 0 0 0 0 0 0 0.3552 0.5883 8.4879 H 0 0 0 0 0 0 -2.9043 5.4031 5.1542 H 0 0 0 0 0 0 -4.7658 6.6674 5.4305 H 0 0 0 0 0 0 -5.6027 5.1915 5.9312 H 0 0 0 0 0 0 -4.7555 6.1785 7.1307 H 0 0 0 0 0 0 -1.9129 0.9204 9.5764 H 0 0 0 0 0 0 -3.5728 0.5706 9.0971 H 0 0 0 0 0 0 -2.2369 -0.1830 8.2340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02327096 > -7.63425 > 6.19982e-05 > 1 > ZINC02327096-1358 $$$$ ZINC02327583 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3440 0.5920 -0.0154 C 0 0 0 0 0 0 1.3084 1.7190 -0.0007 C 0 0 0 0 0 0 -0.0456 1.1997 0.0035 N 0 0 0 0 0 0 -1.2806 1.8170 0.0154 C 0 0 0 0 0 0 -2.4292 1.1498 0.0174 N 0 0 0 0 0 0 -3.5519 1.9866 0.0303 C 0 0 0 0 0 0 -3.1990 3.3163 0.0379 C 0 0 0 0 0 0 -1.4730 3.5593 0.0294 S 0 0 0 0 0 0 -4.9122 1.4356 0.0343 C 0 0 0 0 0 0 -6.0969 2.1297 0.0449 C 0 0 0 0 0 0 -7.1550 1.2377 0.0453 N 0 0 0 0 0 0 -8.1248 1.5165 0.0522 H 0 0 0 0 0 0 -6.6920 -0.0595 0.0351 C 0 0 0 0 0 0 -5.2681 0.0300 0.0280 C 0 0 0 0 0 0 -4.5627 -1.1994 0.0169 C 0 0 0 0 0 0 -5.2162 -2.4486 0.0131 C 0 0 0 0 0 0 -6.6316 -2.4874 0.0205 C 0 0 0 0 0 0 -7.3689 -1.2901 0.0315 C 0 0 0 0 0 0 -4.4117 -3.5660 0.0022 O 0 0 0 0 0 0 -5.0336 -4.8424 -0.0021 C 0 0 0 0 0 0 3.3554 0.9995 -0.0184 H 0 0 0 0 0 0 2.2499 -0.0467 0.8636 H 0 0 0 0 0 0 2.2394 -0.0333 -0.9028 H 0 0 0 0 0 0 1.4399 2.3604 -0.8735 H 0 0 0 0 0 0 1.4504 2.3472 0.8800 H 0 0 0 0 0 0 -0.1223 0.1936 -0.0035 H 0 0 0 0 0 0 -3.8524 4.1725 0.0481 H 0 0 0 0 0 0 -6.2637 3.1972 0.0521 H 0 0 0 0 0 0 -3.4845 -1.1842 0.0112 H 0 0 0 0 0 0 -7.1720 -3.4217 0.0179 H 0 0 0 0 0 0 -8.4471 -1.3220 0.0372 H 0 0 0 0 0 0 -5.6420 -4.9920 0.8907 H 0 0 0 0 0 0 -5.6516 -4.9814 -0.8901 H 0 0 0 0 0 0 -4.2659 -5.6159 -0.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02327583 > -14.333 > 0.000173449 > 1 > ZINC02327583-1359 $$$$ ZINC02330094 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3769 0.6532 -0.0172 C 0 0 0 0 0 0 1.3267 1.7667 -0.0027 C 0 0 0 0 0 0 -0.0205 1.2301 0.0020 N 0 0 0 0 0 0 -1.2629 1.8326 0.0142 C 0 0 0 0 0 0 -2.4038 1.1519 0.0166 N 0 0 0 0 0 0 -3.5362 1.9764 0.0297 C 0 0 0 0 0 0 -3.1978 3.3100 0.0371 C 0 0 0 0 0 0 -1.4749 3.5726 0.0281 S 0 0 0 0 0 0 -4.8916 1.4130 0.0341 C 0 0 0 0 0 0 -6.0822 2.0972 0.0437 C 0 0 0 0 0 0 -7.1331 1.1967 0.0449 N 0 0 0 0 0 0 -8.1055 1.4658 0.0511 H 0 0 0 0 0 0 -6.6600 -0.0971 0.0362 C 0 0 0 0 0 0 -5.2357 0.0046 0.0294 C 0 0 0 0 0 0 -4.5184 -1.2185 0.0199 C 0 0 0 0 0 0 -5.1753 -2.4681 0.0188 C 0 0 0 0 0 0 -6.5825 -2.5250 0.0235 C 0 0 0 0 0 0 -7.3284 -1.3336 0.0329 C 0 0 0 0 0 0 -4.3644 -3.7474 0.0057 C 0 0 0 0 0 0 3.3828 1.0740 -0.0205 H 0 0 0 0 0 0 2.2916 0.0138 0.8622 H 0 0 0 0 0 0 2.2805 0.0264 -0.9044 H 0 0 0 0 0 0 1.4499 2.4095 -0.8757 H 0 0 0 0 0 0 1.4609 2.3971 0.8777 H 0 0 0 0 0 0 -0.0843 0.2234 -0.0053 H 0 0 0 0 0 0 -3.8611 4.1586 0.0474 H 0 0 0 0 0 0 -6.2583 3.1630 0.0497 H 0 0 0 0 0 0 -3.4400 -1.1859 0.0127 H 0 0 0 0 0 0 -7.0914 -3.4788 0.0192 H 0 0 0 0 0 0 -8.4064 -1.3736 0.0371 H 0 0 0 0 0 0 -4.1179 -4.0256 -1.0192 H 0 0 0 0 0 0 -3.4345 -3.6232 0.5615 H 0 0 0 0 0 0 -4.9194 -4.5683 0.4608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02330094 > -12.4101 > 0.000147129 > 1 > ZINC02330094-1360 $$$$ ZINC02330112 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.0562 -5.9334 -0.0067 C 0 0 0 0 0 0 -5.1392 -4.8536 0.0037 C 0 0 0 0 0 0 -4.5022 -3.5847 0.0070 O 0 0 0 0 0 0 -5.2895 -2.4547 0.0162 C 0 0 0 0 0 0 -6.7053 -2.4703 0.0226 C 0 0 0 0 0 0 -7.4230 -1.2611 0.0319 C 0 0 0 0 0 0 -6.7261 -0.0417 0.0347 C 0 0 0 0 0 0 -5.3009 0.0244 0.0285 C 0 0 0 0 0 0 -4.6158 -1.2163 0.0192 C 0 0 0 0 0 0 -4.9220 1.4241 0.0337 C 0 0 0 0 0 0 -6.0952 2.1375 0.0427 C 0 0 0 0 0 0 -7.1677 1.2629 0.0432 N 0 0 0 0 0 0 -8.1329 1.5574 0.0491 H 0 0 0 0 0 0 -3.5529 1.9527 0.0300 C 0 0 0 0 0 0 -3.1784 3.2765 0.0376 C 0 0 0 0 0 0 -1.4487 3.4915 0.0296 S 0 0 0 0 0 0 -1.2848 1.7462 0.0160 C 0 0 0 0 0 0 -2.4438 1.0977 0.0176 N 0 0 0 0 0 0 -0.0607 1.1084 0.0045 N 0 0 0 0 0 0 1.3035 1.6030 0.0007 C 0 0 0 0 0 0 -3.4164 -5.8502 0.8720 H 0 0 0 0 0 0 -4.4970 -6.9301 -0.0096 H 0 0 0 0 0 0 -3.4246 -5.8414 -0.8904 H 0 0 0 0 0 0 -5.7638 -4.9687 0.8909 H 0 0 0 0 0 0 -5.7719 -4.9599 -0.8789 H 0 0 0 0 0 0 -7.2611 -3.3955 0.0206 H 0 0 0 0 0 0 -8.5015 -1.2755 0.0368 H 0 0 0 0 0 0 -3.5374 -1.2190 0.0143 H 0 0 0 0 0 0 -6.2445 3.2075 0.0487 H 0 0 0 0 0 0 -3.8178 4.1432 0.0475 H 0 0 0 0 0 0 -0.1532 0.1030 -0.0023 H 0 0 0 0 0 0 1.4926 2.2075 0.8887 H 0 0 0 0 0 0 2.0121 0.7742 -0.0089 H 0 0 0 0 0 0 1.4831 2.2199 -0.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02330112 > -14.3856 > 0.000134341 > 1 > ZINC02330112-1361 $$$$ ZINC02333569 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.5691 2.2869 -0.0645 C 0 0 0 0 0 0 7.3747 1.3251 -0.0588 C 0 0 0 0 0 0 6.0264 2.0574 -0.0440 C 0 0 0 0 0 0 4.8405 1.0837 -0.0385 C 0 0 0 0 0 0 3.5671 1.7847 -0.0245 N 0 0 0 0 0 0 2.3535 1.2075 -0.0168 C 0 0 0 0 0 0 1.1902 1.9795 -0.0034 C 0 0 0 0 0 0 -0.0454 1.2859 0.0038 C 0 0 0 0 0 0 -1.0703 2.2966 0.0171 C 0 0 0 0 0 0 -2.4825 2.2776 0.0290 C 0 0 0 0 0 0 -3.2221 3.4748 0.0408 C 0 0 0 0 0 0 -2.5579 4.7158 0.0409 C 0 0 0 0 0 0 -1.1512 4.7620 0.0292 C 0 0 0 0 0 0 -0.4125 3.5629 0.0174 C 0 0 0 0 0 0 0.9624 3.3527 0.0048 N 0 0 0 0 0 0 1.6706 4.0707 0.0021 H 0 0 0 0 0 0 -4.9457 3.4233 0.0551 Cl 0 0 0 0 0 0 -0.1237 -0.0447 -0.0016 N 0 0 0 0 0 0 1.0596 -0.6586 -0.0145 C 0 0 0 0 0 0 2.2771 -0.1248 -0.0223 N 0 0 0 0 0 0 8.5536 2.9323 -0.9433 H 0 0 0 0 0 0 8.5685 2.9241 0.8204 H 0 0 0 0 0 0 9.5106 1.7369 -0.0750 H 0 0 0 0 0 0 7.4445 0.6698 0.8107 H 0 0 0 0 0 0 7.4297 0.6779 -0.9353 H 0 0 0 0 0 0 5.9623 2.7094 -0.9165 H 0 0 0 0 0 0 5.9771 2.7013 0.8354 H 0 0 0 0 0 0 4.8911 0.4292 0.8335 H 0 0 0 0 0 0 4.8763 0.4373 -0.9171 H 0 0 0 0 0 0 3.5956 2.7880 -0.0201 H 0 0 0 0 0 0 -2.9912 1.3250 0.0289 H 0 0 0 0 0 0 -3.1313 5.6312 0.0499 H 0 0 0 0 0 0 -0.6464 5.7169 0.0293 H 0 0 0 0 0 0 1.0242 -1.7377 -0.0192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 20 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC02333569 > -97.6697 > 9.42461e-05 > 1 > ZINC02333569-1362 $$$$ ZINC02336994 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.5440 4.2231 0.1518 C 0 0 0 0 0 0 -0.7784 3.5302 1.2915 C 0 0 0 0 0 0 -1.3219 3.9884 2.6532 C 0 0 0 0 0 0 -0.8222 1.9931 1.1793 C 0 0 0 0 0 0 -0.0734 1.4325 -0.0474 C 0 0 0 0 0 0 -0.0813 -0.0375 -0.0636 N 0 0 0 0 0 0 1.0173 -0.7013 0.5572 C 0 0 0 0 0 0 1.1559 -2.0002 0.6203 N 0 0 0 0 0 0 0.1362 -2.7670 0.0319 C 0 0 0 0 0 0 -0.0245 -4.1928 -0.0752 C 0 0 0 0 0 0 -1.2612 -4.4021 -0.7786 C 0 0 0 0 0 0 -1.7426 -5.6914 -1.0659 C 0 0 0 0 0 0 -1.0008 -6.8149 -0.6578 C 0 0 0 0 0 0 0.2136 -6.6392 0.0327 C 0 0 0 0 0 0 0.6983 -5.3468 0.3219 C 0 0 0 0 0 0 2.1939 -5.1915 1.1717 Cl 0 0 0 0 0 0 -1.7790 -3.1436 -1.0579 N 0 0 0 0 0 0 -2.6340 -2.9039 -1.5391 H 0 0 0 0 0 0 -0.9280 -2.1789 -0.5648 C 0 0 0 0 0 0 -1.0998 -0.7297 -0.6457 C 0 0 0 0 0 0 -2.0848 -0.2344 -1.1956 O 0 0 0 0 0 0 -1.5337 5.3067 0.2738 H 0 0 0 0 0 0 -1.1041 4.0104 -0.8222 H 0 0 0 0 0 0 -2.5869 3.9049 0.1218 H 0 0 0 0 0 0 0.2643 3.8475 1.2372 H 0 0 0 0 0 0 -0.7555 3.5494 3.4752 H 0 0 0 0 0 0 -1.2593 5.0720 2.7592 H 0 0 0 0 0 0 -2.3670 3.7033 2.7809 H 0 0 0 0 0 0 -1.8614 1.6591 1.1613 H 0 0 0 0 0 0 -0.3858 1.5633 2.0823 H 0 0 0 0 0 0 0.9495 1.8125 -0.0657 H 0 0 0 0 0 0 -0.5289 1.8038 -0.9669 H 0 0 0 0 0 0 1.7566 -0.0274 0.9933 H 0 0 0 0 0 0 -2.6748 -5.8214 -1.5957 H 0 0 0 0 0 0 -1.3602 -7.8117 -0.8726 H 0 0 0 0 0 0 0.7848 -7.5011 0.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02336994 > 21.7675 > 6.16519e-05 > 1 > ZINC02336994-1363 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.1267 1.3279 8.0539 C 0 0 0 0 0 0 -6.3955 0.1693 7.7272 C 0 0 0 0 0 0 -5.4176 0.2155 6.7143 C 0 0 0 0 0 0 -5.1664 1.4223 6.0296 C 0 0 0 0 0 0 -5.9036 2.5797 6.3539 C 0 0 0 0 0 0 -6.8813 2.5328 7.3669 C 0 0 0 0 0 0 -4.1337 1.4662 4.9253 C 0 0 0 0 0 0 -4.7245 1.1510 3.6394 N 0 0 0 0 0 0 -3.9955 1.1225 2.4652 C 0 0 0 0 0 0 -4.7492 0.7975 1.3391 N 0 0 0 0 0 0 -5.7331 0.6063 1.4088 H 0 0 0 0 0 0 -4.2368 0.7117 0.0952 C 0 0 0 0 0 0 -4.9669 0.4151 -0.8493 O 0 0 0 0 0 0 -2.7986 0.9904 -0.0098 C 0 0 0 0 0 0 -2.1038 1.3065 1.1168 C 0 0 0 0 0 0 -2.7296 1.3665 2.3674 N 0 0 0 0 0 0 -0.6100 1.5944 1.0969 C 0 0 0 0 0 0 0.0763 1.0839 -0.1796 C 0 0 0 0 0 0 -0.7239 1.4896 -1.4226 C 0 0 0 0 0 0 -2.1424 0.8946 -1.3839 C 0 0 0 0 0 0 -7.8758 1.2926 8.8320 H 0 0 0 0 0 0 -6.5846 -0.7549 8.2543 H 0 0 0 0 0 0 -4.8609 -0.6770 6.4654 H 0 0 0 0 0 0 -5.7206 3.5061 5.8278 H 0 0 0 0 0 0 -7.4429 3.4212 7.6177 H 0 0 0 0 0 0 -3.3309 0.7597 5.1433 H 0 0 0 0 0 0 -3.6777 2.4571 4.8866 H 0 0 0 0 0 0 -5.7120 0.9590 3.7065 H 0 0 0 0 0 0 -0.1391 1.1536 1.9764 H 0 0 0 0 0 0 -0.4788 2.6739 1.1795 H 0 0 0 0 0 0 0.1629 -0.0029 -0.1406 H 0 0 0 0 0 0 1.0929 1.4744 -0.2371 H 0 0 0 0 0 0 -0.7850 2.5779 -1.4722 H 0 0 0 0 0 0 -0.2099 1.1688 -2.3295 H 0 0 0 0 0 0 -2.7697 1.3898 -2.1266 H 0 0 0 0 0 0 -2.1097 -0.1602 -1.6590 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -17.6541 > 8.30101e-05 > 1 > ZINC02342321-1364 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.0361 1.2998 8.0701 C 0 0 0 0 0 0 -6.5927 0.1408 7.4040 C 0 0 0 0 0 0 -5.6615 0.2458 6.3523 C 0 0 0 0 0 0 -5.1704 1.5100 5.9642 C 0 0 0 0 0 0 -5.6170 2.6688 6.6321 C 0 0 0 0 0 0 -6.5484 2.5636 7.6839 C 0 0 0 0 0 0 -4.1730 1.6186 4.8285 C 0 0 0 0 0 0 -4.7027 1.1224 3.5744 N 0 0 0 0 0 0 -4.0465 1.0513 2.3779 C 0 0 0 0 0 0 -4.7683 0.6092 1.3657 N 0 0 0 0 0 0 -4.3421 0.0122 -1.6503 H 0 0 0 0 0 0 -4.1577 0.5261 0.1768 C 0 0 0 0 0 0 -4.8776 0.0615 -0.8792 O 0 0 0 0 0 0 -2.8131 0.8947 0.0043 C 0 0 0 0 0 0 -2.1522 1.3432 1.1668 C 0 0 0 0 0 0 -2.7761 1.4232 2.3518 N 0 0 0 0 0 0 -0.6981 1.7806 1.1477 C 0 0 0 0 0 0 0.0580 1.2888 -0.0960 C 0 0 0 0 0 0 -0.7528 1.5309 -1.3756 C 0 0 0 0 0 0 -2.1016 0.7931 -1.3409 C 0 0 0 0 0 0 -7.7507 1.2196 8.8764 H 0 0 0 0 0 0 -6.9665 -0.8290 7.6990 H 0 0 0 0 0 0 -5.3219 -0.6445 5.8422 H 0 0 0 0 0 0 -5.2494 3.6414 6.3383 H 0 0 0 0 0 0 -6.8897 3.4529 8.1936 H 0 0 0 0 0 0 -3.2762 1.0527 5.0840 H 0 0 0 0 0 0 -3.8622 2.6554 4.6940 H 0 0 0 0 0 0 -5.6738 0.8609 3.5397 H 0 0 0 0 0 0 -0.2000 1.4304 2.0526 H 0 0 0 0 0 0 -0.6818 2.8701 1.1837 H 0 0 0 0 0 0 0.2481 0.2193 0.0026 H 0 0 0 0 0 0 1.0322 1.7741 -0.1568 H 0 0 0 0 0 0 -0.9297 2.6028 -1.4801 H 0 0 0 0 0 0 -0.1835 1.2302 -2.2565 H 0 0 0 0 0 0 -2.7441 1.1794 -2.1333 H 0 0 0 0 0 0 -1.9399 -0.2656 -1.5495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -128.381 > 0.000142958 > 1 > ZINC02342321-1365 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.0361 1.2998 8.0701 C 0 0 0 0 0 0 -6.5927 0.1408 7.4040 C 0 0 0 0 0 0 -5.6615 0.2458 6.3523 C 0 0 0 0 0 0 -5.1704 1.5100 5.9642 C 0 0 0 0 0 0 -5.6170 2.6688 6.6321 C 0 0 0 0 0 0 -6.5484 2.5636 7.6839 C 0 0 0 0 0 0 -4.1730 1.6186 4.8285 C 0 0 0 0 0 0 -4.7027 1.1224 3.5744 N 0 0 0 0 0 0 -4.0465 1.0513 2.3779 C 0 0 0 0 0 0 -4.7683 0.6092 1.3657 N 0 0 0 0 0 0 -4.3421 0.0122 -1.6503 H 0 0 0 0 0 0 -4.1577 0.5261 0.1768 C 0 0 0 0 0 0 -4.8776 0.0615 -0.8792 O 0 0 0 0 0 0 -2.8131 0.8947 0.0043 C 0 0 0 0 0 0 -2.1522 1.3432 1.1668 C 0 0 0 0 0 0 -2.7761 1.4232 2.3518 N 0 0 0 0 0 0 -0.6981 1.7806 1.1477 C 0 0 0 0 0 0 0.0580 1.2888 -0.0960 C 0 0 0 0 0 0 -0.7528 1.5309 -1.3756 C 0 0 0 0 0 0 -2.1016 0.7931 -1.3409 C 0 0 0 0 0 0 -7.7507 1.2196 8.8764 H 0 0 0 0 0 0 -6.9665 -0.8290 7.6990 H 0 0 0 0 0 0 -5.3219 -0.6445 5.8422 H 0 0 0 0 0 0 -5.2494 3.6414 6.3383 H 0 0 0 0 0 0 -6.8897 3.4529 8.1936 H 0 0 0 0 0 0 -3.2762 1.0527 5.0840 H 0 0 0 0 0 0 -3.8622 2.6554 4.6940 H 0 0 0 0 0 0 -5.6738 0.8609 3.5397 H 0 0 0 0 0 0 -0.2000 1.4304 2.0526 H 0 0 0 0 0 0 -0.6818 2.8701 1.1837 H 0 0 0 0 0 0 0.2481 0.2193 0.0026 H 0 0 0 0 0 0 1.0322 1.7741 -0.1568 H 0 0 0 0 0 0 -0.9297 2.6028 -1.4801 H 0 0 0 0 0 0 -0.1835 1.2302 -2.2565 H 0 0 0 0 0 0 -2.7441 1.1794 -2.1333 H 0 0 0 0 0 0 -1.9399 -0.2656 -1.5495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -128.381 > 0.000142958 > 1 > ZINC02342321-1366 $$$$ ZINC02342321 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.6957 1.2213 8.2960 C 0 0 0 0 0 0 -5.7865 0.2799 7.7765 C 0 0 0 0 0 0 -5.1501 0.5211 6.5433 C 0 0 0 0 0 0 -5.4226 1.7045 5.8230 C 0 0 0 0 0 0 -6.3315 2.6463 6.3490 C 0 0 0 0 0 0 -6.9676 2.4044 7.5824 C 0 0 0 0 0 0 -4.7389 1.9725 4.4963 C 0 0 0 0 0 0 -4.7139 0.8125 3.6233 N 0 0 0 0 0 0 -4.1236 0.8978 2.3877 C 0 0 0 0 0 0 -4.8504 0.9029 1.3212 N 0 0 0 0 0 0 -2.1953 0.8946 3.2378 H 0 0 0 0 0 0 -4.2394 0.9879 0.0597 C 0 0 0 0 0 0 -4.9180 0.9986 -0.9645 O 0 0 0 0 0 0 -2.7665 1.0618 0.0125 C 0 0 0 0 0 0 -2.0835 1.0396 1.1805 C 0 0 0 0 0 0 -2.7422 0.9570 2.3936 N 0 0 0 0 0 0 -0.5634 1.0878 1.2619 C 0 0 0 0 0 0 0.1038 0.7751 -0.0879 C 0 0 0 0 0 0 -0.5832 1.5329 -1.2317 C 0 0 0 0 0 0 -2.0699 1.1457 -1.3412 C 0 0 0 0 0 0 -7.1847 1.0360 9.2416 H 0 0 0 0 0 0 -5.5777 -0.6277 8.3246 H 0 0 0 0 0 0 -4.4527 -0.2065 6.1533 H 0 0 0 0 0 0 -6.5488 3.5574 5.8097 H 0 0 0 0 0 0 -7.6656 3.1265 7.9813 H 0 0 0 0 0 0 -3.7217 2.3129 4.6941 H 0 0 0 0 0 0 -5.2497 2.7879 3.9800 H 0 0 0 0 0 0 -5.6505 0.4328 3.5818 H 0 0 0 0 0 0 -0.1976 0.4026 2.0278 H 0 0 0 0 0 0 -0.2790 2.0940 1.5730 H 0 0 0 0 0 0 0.0506 -0.2970 -0.2839 H 0 0 0 0 0 0 1.1639 1.0285 -0.0485 H 0 0 0 0 0 0 -0.4976 2.6066 -1.0575 H 0 0 0 0 0 0 -0.0783 1.3351 -2.1782 H 0 0 0 0 0 0 -2.5939 1.8608 -1.9772 H 0 0 0 0 0 0 -2.1716 0.1724 -1.8224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02342321 > -16.6339 > 9.81932e-05 > 1 > ZINC02342321-1367 $$$$ ZINC02342407 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2947 3.5830 0.6383 C 0 0 0 0 0 0 -0.0328 3.1370 1.0191 N 0 0 0 0 0 0 -0.9751 2.3592 0.3761 C 0 0 0 0 0 0 -2.1566 2.0610 0.9059 N 0 0 0 0 0 0 -2.9352 1.2438 0.0747 C 0 0 0 0 0 0 -2.3082 0.9775 -1.1190 C 0 0 0 0 0 0 -0.7192 1.6832 -1.2218 S 0 0 0 0 0 0 -4.2681 0.8528 0.5346 C 0 0 0 0 0 0 -5.1203 1.6054 1.3014 C 0 0 0 0 0 0 -6.2989 0.9101 1.4961 N 0 0 0 0 0 0 -7.0780 1.2698 2.0277 H 0 0 0 0 0 0 -6.2365 -0.3214 0.8786 C 0 0 0 0 0 0 -4.9466 -0.4024 0.2672 C 0 0 0 0 0 0 -4.6297 -1.6156 -0.4088 C 0 0 0 0 0 0 -5.5869 -2.6626 -0.4859 C 0 0 0 0 0 0 -6.8623 -2.5421 0.1148 C 0 0 0 0 0 0 -7.1749 -1.3613 0.8029 C 0 0 0 0 0 0 -7.8384 -3.5131 0.0817 O 0 0 0 0 0 0 -7.5604 -4.7261 -0.6020 C 0 0 0 0 0 0 -3.3720 -1.7201 -0.9664 O 0 0 0 0 0 0 -2.9376 -2.9782 -1.4615 C 0 0 0 0 0 0 1.2495 4.1794 -0.2738 H 0 0 0 0 0 0 1.7362 4.1927 1.4271 H 0 0 0 0 0 0 1.9469 2.7276 0.4581 H 0 0 0 0 0 0 -0.3397 3.4313 1.9343 H 0 0 0 0 0 0 -2.6905 0.3980 -1.9437 H 0 0 0 0 0 0 -4.9608 2.5947 1.7084 H 0 0 0 0 0 0 -5.3412 -3.5692 -1.0114 H 0 0 0 0 0 0 -8.1410 -1.2625 1.2732 H 0 0 0 0 0 0 -8.4280 -5.3826 -0.5364 H 0 0 0 0 0 0 -7.3595 -4.5502 -1.6596 H 0 0 0 0 0 0 -6.7155 -5.2510 -0.1543 H 0 0 0 0 0 0 -1.8928 -2.9020 -1.7622 H 0 0 0 0 0 0 -3.0040 -3.7546 -0.6979 H 0 0 0 0 0 0 -3.5104 -3.2798 -2.3391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02342407 > -3.31011 > 0.00010331 > 1 > ZINC02342407-1368 $$$$ ZINC02345165 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.0628 -1.5102 -0.9202 C 0 0 0 0 0 0 4.1838 -0.0873 -1.4915 C 0 0 0 0 0 0 4.7060 -0.1361 -2.9352 C 0 0 0 0 0 0 2.8556 0.6923 -1.4214 C 0 0 0 0 0 0 2.3920 1.0124 0.0146 C 0 0 0 0 0 0 1.1584 1.8119 0.0214 N 0 0 0 0 0 0 -0.0776 1.0995 0.0360 C 0 0 0 0 0 0 -1.2582 1.6638 0.0491 N 0 0 0 0 0 0 -1.2700 3.0669 0.0433 C 0 0 0 0 0 0 -2.3685 3.9854 0.0527 C 0 0 0 0 0 0 -3.7764 3.8789 0.0715 C 0 0 0 0 0 0 -4.5894 5.0296 0.0758 C 0 0 0 0 0 0 -4.0086 6.3132 0.0613 C 0 0 0 0 0 0 -2.6071 6.4547 0.0422 C 0 0 0 0 0 0 -1.7995 5.3040 0.0379 C 0 0 0 0 0 0 -0.4213 5.1347 0.0205 N 0 0 0 0 0 0 0.3014 5.8399 0.0064 H 0 0 0 0 0 0 -0.1245 3.7878 0.0242 C 0 0 0 0 0 0 1.2013 3.1737 0.0098 C 0 0 0 0 0 0 2.2231 3.8615 -0.0114 O 0 0 0 0 0 0 -6.3053 4.8658 0.0991 Cl 0 0 0 0 0 0 5.0052 -2.0508 -1.0163 H 0 0 0 0 0 0 3.8111 -1.5032 0.1399 H 0 0 0 0 0 0 3.2988 -2.0866 -1.4429 H 0 0 0 0 0 0 4.9255 0.4516 -0.8992 H 0 0 0 0 0 0 4.8510 0.8672 -3.3376 H 0 0 0 0 0 0 5.6673 -0.6482 -2.9906 H 0 0 0 0 0 0 4.0125 -0.6606 -3.5935 H 0 0 0 0 0 0 2.0796 0.1402 -1.9537 H 0 0 0 0 0 0 2.9761 1.6341 -1.9601 H 0 0 0 0 0 0 3.1843 1.5476 0.5423 H 0 0 0 0 0 0 2.2445 0.0946 0.5848 H 0 0 0 0 0 0 0.0353 0.0141 0.0318 H 0 0 0 0 0 0 -4.2281 2.8992 0.0827 H 0 0 0 0 0 0 -4.6444 7.1872 0.0648 H 0 0 0 0 0 0 -2.1623 7.4378 0.0309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02345165 > 3.35339 > 0.00010845 > 1 > ZINC02345165-1369 $$$$ ZINC02347439 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.3361 -4.0686 -3.3820 C 0 0 0 0 0 0 -8.8596 -3.4742 -2.0721 C 0 0 0 0 0 0 -7.8437 -2.6882 -1.3988 N 0 0 0 0 0 0 -7.8501 -1.9766 -0.2153 C 0 0 0 0 0 0 -6.7959 -1.3080 0.2398 N 0 0 0 0 0 0 -7.0390 -0.6631 1.4595 C 0 0 0 0 0 0 -8.3237 -0.8753 1.9037 C 0 0 0 0 0 0 -9.2577 -1.8755 0.8245 S 0 0 0 0 0 0 -5.9972 0.1279 2.1251 C 0 0 0 0 0 0 -6.0937 0.8091 3.3135 C 0 0 0 0 0 0 -4.8871 1.4273 3.5910 N 0 0 0 0 0 0 -4.7166 1.9873 4.4132 H 0 0 0 0 0 0 -3.9710 1.1678 2.5941 C 0 0 0 0 0 0 -4.6464 0.3430 1.6455 C 0 0 0 0 0 0 -3.8919 -0.0574 0.5152 C 0 0 0 0 0 0 -2.5495 0.3374 0.3385 C 0 0 0 0 0 0 -1.9072 1.1561 1.2976 C 0 0 0 0 0 0 -2.6337 1.5672 2.4283 C 0 0 0 0 0 0 -0.6034 1.5876 1.2055 O 0 0 0 0 0 0 0.1540 1.1870 0.0733 C 0 0 0 0 0 0 -9.1119 -4.6557 -3.8743 H 0 0 0 0 0 0 -8.0245 -3.2881 -4.0771 H 0 0 0 0 0 0 -7.4857 -4.7288 -3.2080 H 0 0 0 0 0 0 -9.1918 -4.2713 -1.4052 H 0 0 0 0 0 0 -9.7265 -2.8414 -2.2678 H 0 0 0 0 0 0 -6.9534 -2.6398 -1.8702 H 0 0 0 0 0 0 -8.7802 -0.5021 2.8052 H 0 0 0 0 0 0 -6.9361 0.8992 3.9841 H 0 0 0 0 0 0 -4.3577 -0.6818 -0.2310 H 0 0 0 0 0 0 -2.0351 -0.0047 -0.5466 H 0 0 0 0 0 0 -2.1533 2.1913 3.1649 H 0 0 0 0 0 0 0.2516 0.1017 0.0235 H 0 0 0 0 0 0 1.1577 1.6054 0.1454 H 0 0 0 0 0 0 -0.2906 1.5536 -0.8529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02347439 > -14.3524 > 0.000220336 > 1 > ZINC02347439-1370 $$$$ ZINC02354761 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.0058 -3.2899 -3.6497 C 0 0 0 0 0 0 5.7924 -3.3031 -2.7168 C 0 0 0 0 0 0 5.3515 -1.9596 -2.3947 N 0 0 0 0 0 0 4.3251 -1.4813 -1.6043 C 0 0 0 0 0 0 4.0786 -0.1868 -1.4345 N 0 0 0 0 0 0 2.9823 0.0545 -0.5952 C 0 0 0 0 0 0 2.4232 -1.1122 -0.1282 C 0 0 0 0 0 0 3.2288 -2.5350 -0.7304 S 0 0 0 0 0 0 2.5801 1.4344 -0.3082 C 0 0 0 0 0 0 3.3522 2.5676 -0.1906 C 0 0 0 0 0 0 2.5316 3.6416 0.1128 N 0 0 0 0 0 0 2.8726 4.5813 0.2455 H 0 0 0 0 0 0 1.2157 3.2438 0.1955 C 0 0 0 0 0 0 1.2141 1.8454 -0.0766 C 0 0 0 0 0 0 -0.0467 1.1994 -0.0712 C 0 0 0 0 0 0 -1.2448 1.8883 0.2059 C 0 0 0 0 0 0 -1.1959 3.2762 0.4837 C 0 0 0 0 0 0 0.0364 3.9542 0.4748 C 0 0 0 0 0 0 -2.4018 1.1427 0.1841 O 0 0 0 0 0 0 -3.6321 1.8044 0.4392 C 0 0 0 0 0 0 4.8308 2.7293 -0.3332 C 0 0 0 0 0 0 6.7766 -2.7952 -4.5942 H 0 0 0 0 0 0 7.8533 -2.7770 -3.1936 H 0 0 0 0 0 0 7.3235 -4.3071 -3.8808 H 0 0 0 0 0 0 6.0362 -3.8282 -1.7920 H 0 0 0 0 0 0 4.9677 -3.8453 -3.1820 H 0 0 0 0 0 0 5.8728 -1.2164 -2.8342 H 0 0 0 0 0 0 1.5896 -1.2198 0.5470 H 0 0 0 0 0 0 -0.1027 0.1474 -0.2985 H 0 0 0 0 0 0 -2.0894 3.8419 0.7006 H 0 0 0 0 0 0 0.0714 5.0129 0.6794 H 0 0 0 0 0 0 -3.6510 2.2385 1.4397 H 0 0 0 0 0 0 -3.8257 2.5843 -0.2984 H 0 0 0 0 0 0 -4.4474 1.0836 0.3778 H 0 0 0 0 0 0 5.1252 2.6515 -1.3802 H 0 0 0 0 0 0 5.1715 3.6930 0.0450 H 0 0 0 0 0 0 5.3580 1.9488 0.2163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 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 7 28 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02354761 > -13.1861 > 7.15635e-05 > 1 > ZINC02354761-1371 $$$$ ZINC02359546 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4385 -1.7870 -1.1764 C 0 0 0 0 0 0 1.2208 -0.4153 -0.6256 C 0 0 0 0 0 0 2.1134 0.6227 -0.4843 C 0 0 0 0 0 0 1.3760 1.7199 0.0989 C 0 0 0 0 0 0 1.6795 3.0535 0.4728 C 0 0 0 0 0 0 0.7047 3.8990 1.0420 C 0 0 0 0 0 0 -0.6070 3.4325 1.2485 C 0 0 0 0 0 0 -0.9456 2.1185 0.8781 C 0 0 0 0 0 0 0.0341 1.2846 0.3104 C 0 0 0 0 0 0 -0.0154 -0.0143 -0.1458 N 0 0 0 0 0 0 -0.8315 -0.6063 -0.1458 H 0 0 0 0 0 0 3.5382 0.6823 -0.8207 C 0 0 0 0 0 0 4.5417 1.3542 -0.1626 C 0 0 0 0 0 0 6.0996 1.1437 -0.9139 S 0 0 0 0 0 0 5.3259 0.1256 -2.1149 C 0 0 0 0 0 0 4.0183 -0.0236 -1.9321 N 0 0 0 0 0 0 6.0190 -0.4771 -3.1461 N 0 0 0 0 0 0 7.4224 -0.5138 -3.5045 C 0 0 0 0 0 0 8.1343 -1.6802 -2.8589 C 0 0 0 0 0 0 8.7734 -2.6431 -3.5389 C 0 0 0 0 0 0 1.5446 -1.7513 -2.2611 H 0 0 0 0 0 0 2.3510 -2.2245 -0.7701 H 0 0 0 0 0 0 0.6116 -2.4555 -0.9374 H 0 0 0 0 0 0 2.6739 3.4362 0.3060 H 0 0 0 0 0 0 0.9635 4.9125 1.3162 H 0 0 0 0 0 0 -1.3521 4.0842 1.6835 H 0 0 0 0 0 0 -1.9517 1.7575 1.0267 H 0 0 0 0 0 0 4.4578 1.9505 0.7313 H 0 0 0 0 0 0 5.4269 -1.0705 -3.7075 H 0 0 0 0 0 0 7.5137 -0.5731 -4.5900 H 0 0 0 0 0 0 7.9052 0.4143 -3.1953 H 0 0 0 0 0 0 8.1159 -1.7156 -1.7784 H 0 0 0 0 0 0 9.2671 -3.4533 -3.0226 H 0 0 0 0 0 0 8.8121 -2.6373 -4.6184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02359546 > -12.4628 > 0.000177132 > 1 > ZINC02359546-1372 $$$$ ZINC02360726 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.8864 0.9676 -3.7621 C 0 0 0 0 0 0 -4.8967 1.8502 -3.2865 C 0 0 0 0 0 0 -3.5822 1.3864 -3.0601 C 0 0 0 0 0 0 -3.2688 0.0333 -3.3178 C 0 0 0 0 0 0 -4.2588 -0.8481 -3.7911 C 0 0 0 0 0 0 -5.5674 -0.3812 -4.0135 C 0 0 0 0 0 0 -3.9519 -2.1440 -4.0317 F 0 0 0 0 0 0 -2.5036 2.3363 -2.5529 C 0 0 1 0 0 0 -2.9879 3.2857 -2.3217 H 0 0 0 0 0 0 -1.8434 1.8960 -1.2521 C 0 0 0 0 0 0 -0.5016 1.9149 -1.1037 C 0 0 0 0 0 0 0.2182 1.5639 0.1850 C 0 0 0 0 0 0 -0.7194 1.6352 1.4002 C 0 0 0 0 0 0 -2.0386 0.9084 1.1067 C 0 0 0 0 0 0 -2.7742 1.5241 -0.0991 C 0 0 0 0 0 0 0.3579 2.2947 -2.1064 O 0 0 0 0 0 0 -0.1327 2.6412 -3.3414 C 0 0 0 0 0 0 -1.4585 2.6645 -3.6078 C 0 0 0 0 0 0 -1.9535 3.0275 -4.8978 C 0 0 0 0 0 0 -2.3218 3.3512 -5.9477 N 0 0 0 0 0 0 0.8797 2.9425 -4.2324 N 0 0 0 0 0 0 -6.8908 1.3251 -3.9371 H 0 0 0 0 0 0 -5.1548 2.8835 -3.1011 H 0 0 0 0 0 0 -2.2681 -0.3384 -3.1512 H 0 0 0 0 0 0 -6.3227 -1.0611 -4.3789 H 0 0 0 0 0 0 0.6185 0.5550 0.0807 H 0 0 0 0 0 0 1.0702 2.2304 0.3226 H 0 0 0 0 0 0 -0.2317 1.2008 2.2737 H 0 0 0 0 0 0 -0.9250 2.6779 1.6466 H 0 0 0 0 0 0 -2.6856 0.9244 1.9847 H 0 0 0 0 0 0 -1.8281 -0.1427 0.9030 H 0 0 0 0 0 0 -3.2932 2.4314 0.2113 H 0 0 0 0 0 0 -3.5414 0.8281 -0.4392 H 0 0 0 0 0 0 0.7162 3.1862 -5.2012 H 0 0 0 0 0 0 1.8503 2.8734 -3.9577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02360726 > 8_S_18_10_3_9 > 33.5056 > 0.000121588 > 1 > 8_S_18_10_3_9 > 8_S_18_10_3_9 > ZINC02360726-1373 $$$$ ZINC02360727 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8024 1.5043 0.1303 C 0 0 0 0 0 0 -1.0561 2.8892 0.0891 C 0 0 0 0 0 0 0.0148 3.8061 0.0032 C 0 0 0 0 0 0 1.3412 3.3229 -0.0406 C 0 0 0 0 0 0 1.5938 1.9386 0.0021 C 0 0 0 0 0 0 0.5229 1.0296 0.0868 C 0 0 0 0 0 0 2.8674 1.4825 -0.0356 F 0 0 0 0 0 0 -0.2650 5.3037 -0.0429 C 0 0 2 0 0 0 0.6981 5.8083 -0.1272 H 0 0 0 0 0 0 -0.8945 5.8587 1.2278 C 0 0 0 0 0 0 -1.9312 6.7218 1.1799 C 0 0 0 0 0 0 -2.6103 7.3068 2.4045 C 0 0 0 0 0 0 -2.2854 6.5082 3.6771 C 0 0 0 0 0 0 -0.7816 6.2130 3.7623 C 0 0 0 0 0 0 -0.2970 5.3914 2.5526 C 0 0 0 0 0 0 -2.5104 7.1307 0.0025 O 0 0 0 0 0 0 -2.0812 6.6105 -1.1942 C 0 0 0 0 0 0 -1.0495 5.7391 -1.2711 C 0 0 0 0 0 0 -0.6236 5.1973 -2.5225 C 0 0 0 0 0 0 -0.2972 4.7953 -3.5590 N 0 0 0 0 0 0 -2.8309 7.0765 -2.2575 N 0 0 0 0 0 0 -1.6236 0.8053 0.1953 H 0 0 0 0 0 0 -2.0761 3.2464 0.1264 H 0 0 0 0 0 0 2.1767 4.0041 -0.1065 H 0 0 0 0 0 0 0.7236 -0.0311 0.1179 H 0 0 0 0 0 0 -3.6883 7.3433 2.2436 H 0 0 0 0 0 0 -2.2713 8.3373 2.5143 H 0 0 0 0 0 0 -2.8399 5.5686 3.6735 H 0 0 0 0 0 0 -2.6161 7.0594 4.5582 H 0 0 0 0 0 0 -0.5495 5.6840 4.6876 H 0 0 0 0 0 0 -0.2343 7.1560 3.8042 H 0 0 0 0 0 0 -0.5667 4.3441 2.6938 H 0 0 0 0 0 0 0.7914 5.4293 2.4955 H 0 0 0 0 0 0 -3.5914 7.7266 -2.1119 H 0 0 0 0 0 0 -2.6691 6.8007 -3.2180 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02360727 > 8_R_18_10_3_9 > 33.3871 > 8.2356e-05 > 1 > 8_R_18_10_3_9 > 8_R_18_10_3_9 > ZINC02360727-1374 $$$$ ZINC02362916 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.1716 10.2180 0.0713 C 0 0 0 0 0 0 -2.9469 8.8982 0.0723 C 0 0 0 0 0 0 -2.0547 7.7549 0.0582 N 0 0 0 0 0 0 -2.2867 6.3937 0.0539 C 0 0 0 0 0 0 -1.3148 5.4878 0.0402 N 0 0 0 0 0 0 -1.7912 4.1704 0.0385 C 0 0 0 0 0 0 -3.1660 4.1234 0.0515 C 0 0 0 0 0 0 -3.8985 5.7047 0.0661 S 0 0 0 0 0 0 -0.8714 3.0264 0.0241 C 0 0 0 0 0 0 -1.1962 1.6925 0.0202 C 0 0 0 0 0 0 -0.0381 0.9357 0.0056 N 0 0 0 0 0 0 -0.0284 -0.0737 0.0003 H 0 0 0 0 0 0 1.0726 1.7522 -0.0004 C 0 0 0 0 0 0 0.5774 3.0885 0.0111 C 0 0 0 0 0 0 1.5492 4.1179 0.0074 C 0 0 0 0 0 0 2.9407 3.8447 -0.0068 C 0 0 0 0 0 0 3.3921 2.5057 -0.0180 C 0 0 0 0 0 0 2.4447 1.4558 -0.0147 C 0 0 0 0 0 0 4.7561 2.3025 -0.0316 O 0 0 0 0 0 0 5.2447 0.9708 -0.0432 C 0 0 0 0 0 0 3.9085 4.8277 -0.0107 O 0 0 0 0 0 0 3.4978 6.1862 0.0001 C 0 0 0 0 0 0 -2.8571 11.0660 0.0820 H 0 0 0 0 0 0 -1.5300 10.3039 0.9491 H 0 0 0 0 0 0 -1.5468 10.3125 -0.8175 H 0 0 0 0 0 0 -3.6024 8.8480 -0.7985 H 0 0 0 0 0 0 -3.5857 8.8394 0.9548 H 0 0 0 0 0 0 -1.0711 7.9775 0.0497 H 0 0 0 0 0 0 -3.7969 3.2502 0.0534 H 0 0 0 0 0 0 -2.1708 1.2258 0.0268 H 0 0 0 0 0 0 1.1895 5.1319 0.0160 H 0 0 0 0 0 0 2.7485 0.4233 -0.0228 H 0 0 0 0 0 0 6.3343 0.9891 -0.0532 H 0 0 0 0 0 0 4.9321 0.4245 0.8476 H 0 0 0 0 0 0 4.9156 0.4339 -0.9337 H 0 0 0 0 0 0 4.3792 6.8272 -0.0047 H 0 0 0 0 0 0 2.9075 6.4311 -0.8838 H 0 0 0 0 0 0 2.9239 6.4219 0.8973 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 4 8 1 0 0 0 4 5 2 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 7 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 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 21 1 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 33 1 0 0 0 20 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 > ZINC02362916 > -12.1621 > 0.000167351 > 1 > ZINC02362916-1375 $$$$ ZINC02364744 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.4260 -3.7505 -0.4933 C 0 0 0 0 0 0 -5.1920 -2.4762 -0.2040 C 0 0 0 0 0 0 -6.5849 -2.5213 -0.0003 C 0 0 0 0 0 0 -7.2897 -1.3346 0.2659 C 0 0 0 0 0 0 -6.5952 -0.1138 0.3235 C 0 0 0 0 0 0 -5.1852 -0.0244 0.1178 C 0 0 0 0 0 0 -4.5087 -1.2422 -0.1457 C 0 0 0 0 0 0 -4.8058 1.3684 0.2451 C 0 0 0 0 0 0 -5.9614 2.0562 0.5225 C 0 0 0 0 0 0 -7.0257 1.1725 0.5653 N 0 0 0 0 0 0 -7.9791 1.4474 0.7481 H 0 0 0 0 0 0 -3.4493 1.9113 0.1128 C 0 0 0 0 0 0 -3.0352 3.1838 0.4313 C 0 0 0 0 0 0 -1.3401 3.4421 0.1201 S 0 0 0 0 0 0 -1.2463 1.7873 -0.4525 C 0 0 0 0 0 0 -2.4008 1.1326 -0.3938 N 0 0 0 0 0 0 -0.0752 1.2169 -0.9109 N 0 0 0 0 0 0 1.2877 1.6993 -1.0066 C 0 0 0 0 0 0 2.0820 1.3809 0.2391 C 0 0 0 0 0 0 3.2058 0.6494 0.2498 C 0 0 0 0 0 0 -4.3447 -3.9039 -1.5696 H 0 0 0 0 0 0 -3.4198 -3.7022 -0.0759 H 0 0 0 0 0 0 -4.9272 -4.6163 -0.0594 H 0 0 0 0 0 0 -7.1142 -3.4628 -0.0474 H 0 0 0 0 0 0 -8.3563 -1.3660 0.4243 H 0 0 0 0 0 0 -3.4421 -1.2163 -0.3065 H 0 0 0 0 0 0 -6.1041 3.1143 0.6876 H 0 0 0 0 0 0 -3.6269 3.9873 0.8370 H 0 0 0 0 0 0 -0.1919 0.2423 -1.1447 H 0 0 0 0 0 0 1.7653 1.2533 -1.8800 H 0 0 0 0 0 0 1.2855 2.7791 -1.1622 H 0 0 0 0 0 0 1.7012 1.7833 1.1676 H 0 0 0 0 0 0 3.6142 0.2336 -0.6597 H 0 0 0 0 0 0 3.7331 0.4552 1.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02364744 > -17.0551 > 0.000128389 > 1 > ZINC02364744-1376 $$$$ ZINC02385470 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.0898 8.4335 -1.0701 C 0 0 0 0 0 0 6.9888 8.5213 -0.0027 C 0 0 0 0 0 0 6.2638 9.8747 -0.0427 C 0 0 0 0 0 0 6.0088 7.3618 -0.1155 C 0 0 0 0 0 0 5.8771 6.4408 0.9454 C 0 0 0 0 0 0 4.9677 5.3699 0.8496 C 0 0 0 0 0 0 4.1722 5.2132 -0.3042 C 0 0 0 0 0 0 4.3134 6.1233 -1.3721 C 0 0 0 0 0 0 5.2227 7.1941 -1.2763 C 0 0 0 0 0 0 3.2843 4.1439 -0.4054 N 0 0 0 0 0 0 2.0752 4.2646 -0.0093 C 0 0 0 0 0 0 1.0705 3.2007 -0.0751 C 0 0 0 0 0 0 1.1632 1.8797 -0.5505 C 0 0 0 0 0 0 0.0083 1.0660 -0.4875 C 0 0 0 0 0 0 -1.2046 1.5742 0.0411 C 0 0 0 0 0 0 -1.2837 2.9034 0.5153 C 0 0 0 0 0 0 -0.1210 3.6896 0.4406 C 0 0 0 0 0 0 0.0622 5.0163 0.8370 N 0 0 0 0 0 0 1.3152 5.4388 0.6125 C 0 0 0 0 0 0 1.7466 6.5615 0.8674 O 0 0 0 0 0 0 7.6818 8.5096 -2.0780 H 0 0 0 0 0 0 8.8207 9.2329 -0.9477 H 0 0 0 0 0 0 8.6237 7.4853 -0.9999 H 0 0 0 0 0 0 7.4778 8.4481 0.9699 H 0 0 0 0 0 0 5.5152 9.9369 0.7480 H 0 0 0 0 0 0 6.9619 10.6999 0.0987 H 0 0 0 0 0 0 5.7535 10.0315 -0.9931 H 0 0 0 0 0 0 6.4710 6.5496 1.8406 H 0 0 0 0 0 0 4.8788 4.6706 1.6676 H 0 0 0 0 0 0 3.7205 6.0053 -2.2668 H 0 0 0 0 0 0 5.3121 7.8873 -2.0990 H 0 0 0 0 0 0 2.0947 1.5052 -0.9512 H 0 0 0 0 0 0 0.0525 0.0473 -0.8461 H 0 0 0 0 0 0 -2.0777 0.9386 0.0819 H 0 0 0 0 0 0 -2.2066 3.2943 0.9190 H 0 0 0 0 0 0 -0.6601 5.5880 1.2432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 M END > ZINC02385470 > 36.7403 > 6.12797e-05 > 1 > ZINC02385470-1377 $$$$ ZINC02387600 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2827 1.0420 0.4690 C 0 0 0 0 0 0 -1.0257 1.4134 0.1108 C 0 0 0 0 0 0 -1.2921 2.7377 -0.2834 C 0 0 0 0 0 0 -0.2595 3.6952 -0.3213 C 0 0 0 0 0 0 1.0644 3.3305 0.0414 C 0 0 0 0 0 0 1.3190 1.9955 0.4331 C 0 0 0 0 0 0 2.2036 4.2691 0.0316 C 0 0 0 0 0 0 2.0903 5.5258 -0.2117 N 0 0 0 0 0 0 3.2238 6.2708 -0.1943 N 0 0 0 0 0 0 3.2562 7.6055 -0.3393 C 0 0 0 0 0 0 2.2481 8.3077 -0.4100 O 0 0 0 0 0 0 4.6077 8.2102 -0.3318 C 0 0 0 0 0 0 4.9233 9.4831 0.0345 C 0 0 0 0 0 0 6.3011 9.5431 -0.1279 C 0 0 0 0 0 0 6.8713 8.4328 -0.5686 N 0 0 0 0 0 0 5.7994 7.6035 -0.7016 N 0 0 0 0 0 0 5.8936 6.6769 -1.0904 H 0 0 0 0 0 0 6.8786 10.8618 0.2216 C 0 0 0 0 0 0 5.5939 11.6961 0.5446 C 0 0 0 0 0 0 4.3403 10.7584 0.5250 C 0 0 0 0 0 0 -0.5706 4.9524 -0.7165 F 0 0 0 0 0 0 0.4914 0.0255 0.7722 H 0 0 0 0 0 0 -1.8245 0.6859 0.1369 H 0 0 0 0 0 0 -2.2941 3.0295 -0.5617 H 0 0 0 0 0 0 2.3166 1.6899 0.7141 H 0 0 0 0 0 0 3.1877 3.8523 0.2515 H 0 0 0 0 0 0 4.0820 5.7753 -0.0235 H 0 0 0 0 0 0 7.5334 10.7802 1.0891 H 0 0 0 0 0 0 7.4469 11.2862 -0.6062 H 0 0 0 0 0 0 5.6857 12.2254 1.4933 H 0 0 0 0 0 0 5.4706 12.4580 -0.2258 H 0 0 0 0 0 0 3.9134 10.6496 1.5224 H 0 0 0 0 0 0 3.5591 11.1412 -0.1331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02387600 > 56.1662 > 0.000109143 > 1 > ZINC02387600-1378 $$$$ ZINC02400223 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.8218 4.2317 0.0108 C 0 0 0 0 0 0 -5.3435 4.6213 0.0627 C 0 0 0 0 0 0 -4.5669 3.4344 -0.0020 O 0 0 0 0 0 0 -3.1938 3.5460 0.0291 C 0 0 0 0 0 0 -2.4951 4.7750 0.1231 C 0 0 0 0 0 0 -1.0880 4.7940 0.1484 C 0 0 0 0 0 0 -0.3679 3.5873 0.0810 C 0 0 0 0 0 0 -1.0458 2.3375 -0.0146 C 0 0 0 0 0 0 -2.4575 2.3467 -0.0385 C 0 0 0 0 0 0 -0.0374 1.3104 -0.0680 C 0 0 0 0 0 0 1.2092 1.9809 0.0033 C 0 0 0 0 0 0 1.0034 3.3547 0.0880 N 0 0 0 0 0 0 1.7228 4.0599 0.1309 H 0 0 0 0 0 0 2.3605 1.1921 -0.0275 C 0 0 0 0 0 0 2.2646 -0.1354 -0.1267 N 0 0 0 0 0 0 1.0391 -0.6471 -0.1886 C 0 0 0 0 0 0 -0.1346 -0.0162 -0.1628 N 0 0 0 0 0 0 3.5807 1.7514 0.0421 N 0 0 0 0 0 0 4.8388 1.0352 0.1517 C 0 0 0 0 0 0 6.0176 1.9330 -0.1461 C 0 0 0 0 0 0 6.9710 2.2417 0.7446 C 0 0 0 0 0 0 -7.0515 3.6982 -0.9117 H 0 0 0 0 0 0 -7.0826 3.5821 0.8466 H 0 0 0 0 0 0 -7.4609 5.1132 0.0577 H 0 0 0 0 0 0 -5.1388 5.1607 0.9888 H 0 0 0 0 0 0 -5.1076 5.2773 -0.7767 H 0 0 0 0 0 0 -3.0161 5.7183 0.1768 H 0 0 0 0 0 0 -0.5670 5.7372 0.2198 H 0 0 0 0 0 0 -2.9767 1.4025 -0.1113 H 0 0 0 0 0 0 0.9875 -1.7227 -0.2670 H 0 0 0 0 0 0 3.6047 2.7256 0.2841 H 0 0 0 0 0 0 4.9240 0.6117 1.1536 H 0 0 0 0 0 0 4.8502 0.1986 -0.5494 H 0 0 0 0 0 0 6.0767 2.3334 -1.1489 H 0 0 0 0 0 0 7.7957 2.8860 0.4769 H 0 0 0 0 0 0 6.9427 1.8549 1.7532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02400223 > -98.8864 > 0.000100574 > 1 > ZINC02400223-1379 $$$$ ZINC02419495 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.9560 6.9861 -0.2212 C 0 0 0 0 0 0 1.4583 7.0429 0.1127 C 0 0 1 0 0 0 1.3660 7.3483 1.1569 H 0 0 0 0 0 0 0.7346 8.0986 -0.7354 C 0 0 0 0 0 0 -0.7343 8.2356 -0.3234 C 0 0 0 0 0 0 -1.4355 6.8913 -0.2186 C 0 0 0 0 0 0 -0.7329 5.6728 -0.0769 C 0 0 0 0 0 0 -1.4652 4.4596 0.0078 C 0 0 0 0 0 0 -2.8854 4.5080 -0.0334 C 0 0 0 0 0 0 -3.5328 5.7663 -0.1621 C 0 0 0 0 0 0 -4.8713 5.9239 -0.2042 N 0 0 0 0 0 0 -3.6714 3.2794 0.0502 C 0 0 0 0 0 0 -4.3078 2.3180 0.1126 N 0 0 0 0 0 0 -0.7532 3.1879 0.1492 C 0 0 0 0 0 0 -0.3551 2.5156 1.2717 C 0 0 0 0 0 0 0.3001 1.3261 0.8537 C 0 0 0 0 0 0 0.2845 1.3042 -0.5115 C 0 0 0 0 0 0 -0.3596 2.4450 -0.9588 N 0 0 0 0 0 0 -0.5749 2.7750 -2.3571 C 0 0 0 0 0 0 0.7975 5.6574 -0.0324 C 0 0 0 0 0 0 3.1275 6.7050 -1.2611 H 0 0 0 0 0 0 3.4344 7.9528 -0.0586 H 0 0 0 0 0 0 3.4736 6.2599 0.4072 H 0 0 0 0 0 0 1.2302 9.0671 -0.6502 H 0 0 0 0 0 0 0.7927 7.8166 -1.7879 H 0 0 0 0 0 0 -0.7932 8.7287 0.6484 H 0 0 0 0 0 0 -1.2531 8.8796 -1.0350 H 0 0 0 0 0 0 -5.3237 6.8240 -0.2722 H 0 0 0 0 0 0 -5.5031 5.1349 -0.1241 H 0 0 0 0 0 0 -0.5142 2.8389 2.2910 H 0 0 0 0 0 0 0.7365 0.5637 1.4850 H 0 0 0 0 0 0 0.6774 0.5700 -1.2032 H 0 0 0 0 0 0 -1.6361 2.7011 -2.5961 H 0 0 0 0 0 0 -0.2237 3.7857 -2.5654 H 0 0 0 0 0 0 -0.0265 2.0816 -2.9966 H 0 0 0 0 0 0 1.1402 5.0169 0.7820 H 0 0 0 0 0 0 1.1427 5.1876 -0.9546 H 0 0 0 0 0 0 -2.7850 6.8884 -0.2522 N 0 3 0 0 0 0 -3.2364 7.8008 -0.3475 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 20 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 38 2 0 0 0 11 28 1 0 0 0 11 29 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 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02419495 > 2_S_20_4_1_3 > 40.8645 > 7.98551e-05 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC02419495-1380 $$$$ ZINC02419496 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.9877 1.6597 0.2239 C 0 0 0 0 0 0 -0.0426 1.9743 1.3181 C 0 0 2 0 0 0 -1.0135 1.6190 0.9669 H 0 0 0 0 0 0 -0.1692 3.4867 1.5506 C 0 0 0 0 0 0 -1.2769 3.8065 2.5591 C 0 0 0 0 0 0 -1.1785 2.9596 3.8173 C 0 0 0 0 0 0 -0.4544 1.7464 3.8663 C 0 0 0 0 0 0 -0.4078 1.0190 5.0845 C 0 0 0 0 0 0 -1.1071 1.5231 6.2149 C 0 0 0 0 0 0 -1.8293 2.7411 6.0968 C 0 0 0 0 0 0 -2.5301 3.3018 7.1031 N 0 0 0 0 0 0 -1.0805 0.8016 7.4849 C 0 0 0 0 0 0 -1.0682 0.2455 8.4967 N 0 0 0 0 0 0 0.3422 -0.2367 5.1542 C 0 0 0 0 0 0 -0.0572 -1.5218 4.9104 C 0 0 0 0 0 0 1.0627 -2.3702 5.1228 C 0 0 0 0 0 0 2.1147 -1.5810 5.4901 C 0 0 0 0 0 0 1.6859 -0.2649 5.5123 N 0 0 0 0 0 0 2.5244 0.8690 5.8609 C 0 0 0 0 0 0 0.2847 1.2306 2.6285 C 0 0 0 0 0 0 1.0499 0.5868 0.0367 H 0 0 0 0 0 0 1.9853 2.0060 0.4971 H 0 0 0 0 0 0 0.7207 2.1372 -0.7199 H 0 0 0 0 0 0 0.7817 3.8752 1.9191 H 0 0 0 0 0 0 -0.3686 4.0056 0.6117 H 0 0 0 0 0 0 -2.2493 3.6234 2.0989 H 0 0 0 0 0 0 -1.2433 4.8672 2.8123 H 0 0 0 0 0 0 -3.0598 4.1557 7.0040 H 0 0 0 0 0 0 -2.5970 2.8627 8.0146 H 0 0 0 0 0 0 -1.0494 -1.8283 4.6099 H 0 0 0 0 0 0 1.0963 -3.4466 5.0196 H 0 0 0 0 0 0 3.1340 -1.8467 5.7394 H 0 0 0 0 0 0 2.2056 1.2856 6.8167 H 0 0 0 0 0 0 3.5654 0.5546 5.9498 H 0 0 0 0 0 0 2.4620 1.6367 5.0895 H 0 0 0 0 0 0 0.0822 0.1673 2.4897 H 0 0 0 0 0 0 1.3533 1.3125 2.8328 H 0 0 0 0 0 0 -1.8279 3.3988 4.9162 N 0 3 0 0 0 0 -2.3410 4.2776 4.8165 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 20 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 38 2 0 0 0 11 28 1 0 0 0 11 29 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 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02419496 > 2_R_20_4_1_3 > 40.8645 > 9.41139e-05 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC02419496-1381 $$$$ ZINC02423385 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5485 -1.5499 -1.2258 C 0 0 0 0 0 0 1.1291 -0.3862 -0.3943 C 0 0 0 0 0 0 0.2226 -0.2257 0.6156 C 0 0 0 0 0 0 0.2858 1.1432 0.9964 C 0 0 0 0 0 0 1.2265 1.7219 0.1892 C 0 0 0 0 0 0 1.7515 0.7953 -0.6598 O 0 0 0 0 0 0 1.7532 3.0822 0.0783 C 0 0 0 0 0 0 2.4576 3.6669 1.1654 C 0 0 0 0 0 0 2.9483 4.9867 1.0360 C 0 0 0 0 0 0 2.1001 5.1580 -1.1812 C 0 0 0 0 0 0 1.5726 3.8410 -1.1114 C 0 0 0 0 0 0 0.8407 3.2831 -2.2466 C 0 0 0 0 0 0 0.2639 2.8576 -3.1520 N 0 0 0 0 0 0 1.9882 5.9585 -2.2606 N 0 0 0 0 0 0 3.7193 5.6919 2.1406 C 0 0 0 0 0 0 3.5270 5.0317 3.5093 C 0 0 0 0 0 0 3.7068 3.5094 3.4278 C 0 0 2 0 0 0 4.7058 3.3202 3.0297 H 0 0 0 0 0 0 2.6845 2.8817 2.4602 C 0 0 0 0 0 0 3.6330 2.8610 4.8178 C 0 0 0 0 0 0 1.3528 -1.3624 -2.2818 H 0 0 0 0 0 0 2.6141 -1.7479 -1.1085 H 0 0 0 0 0 0 1.0059 -2.4512 -0.9392 H 0 0 0 0 0 0 -0.4104 -1.0003 1.0271 H 0 0 0 0 0 0 -0.2915 1.6379 1.7644 H 0 0 0 0 0 0 2.3739 6.8905 -2.3051 H 0 0 0 0 0 0 1.5186 5.6511 -3.1051 H 0 0 0 0 0 0 3.4245 6.7407 2.1981 H 0 0 0 0 0 0 4.7787 5.6771 1.8791 H 0 0 0 0 0 0 2.5265 5.2557 3.8832 H 0 0 0 0 0 0 4.2256 5.4658 4.2264 H 0 0 0 0 0 0 1.7198 2.8013 2.9634 H 0 0 0 0 0 0 2.9989 1.8625 2.2279 H 0 0 0 0 0 0 3.7940 1.7836 4.7607 H 0 0 0 0 0 0 4.3958 3.2664 5.4840 H 0 0 0 0 0 0 2.6634 3.0261 5.2895 H 0 0 0 0 0 0 2.7549 5.6654 -0.1141 N 0 3 0 0 0 0 3.1398 6.6120 -0.1501 H 0 0 0 0 0 0 1 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 19 1 0 0 0 17 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC02423385 > 17_R_19_16_20_18 > 28.7854 > 6.23972e-05 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC02423385-1382 $$$$ ZINC02431617 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.3283 -3.8359 -0.2408 C 0 0 0 0 0 0 -6.5928 -2.5169 -0.1295 C 0 0 0 0 0 0 -5.2045 -2.4591 -0.3578 C 0 0 0 0 0 0 -4.5151 -1.2336 -0.2530 C 0 0 0 0 0 0 -5.1821 -0.0285 0.0818 C 0 0 0 0 0 0 -6.5882 -0.1251 0.3111 C 0 0 0 0 0 0 -7.2878 -1.3410 0.2094 C 0 0 0 0 0 0 -7.0100 1.1490 0.6229 N 0 0 0 0 0 0 -7.9588 1.4164 0.8379 H 0 0 0 0 0 0 -5.9443 2.0318 0.6010 C 0 0 0 0 0 0 -4.7961 1.3559 0.2688 C 0 0 0 0 0 0 -3.4410 1.9024 0.1357 C 0 0 0 0 0 0 -3.0238 3.1668 0.4814 C 0 0 0 0 0 0 -1.3319 3.4334 0.1600 S 0 0 0 0 0 0 -1.2434 1.7930 -0.4533 C 0 0 0 0 0 0 -2.3972 1.1365 -0.3993 N 0 0 0 0 0 0 -0.0765 1.2344 -0.9364 N 0 0 0 0 0 0 1.2851 1.7201 -1.0340 C 0 0 0 0 0 0 2.0914 1.3745 0.1966 C 0 0 0 0 0 0 3.2157 0.6440 0.1802 C 0 0 0 0 0 0 -7.3218 -4.3520 0.7194 H 0 0 0 0 0 0 -8.3644 -3.6819 -0.5429 H 0 0 0 0 0 0 -6.8560 -4.4822 -0.9813 H 0 0 0 0 0 0 -4.6571 -3.3552 -0.6151 H 0 0 0 0 0 0 -3.4514 -1.2108 -0.4325 H 0 0 0 0 0 0 -8.3508 -1.3699 0.3919 H 0 0 0 0 0 0 -6.0809 3.0810 0.8195 H 0 0 0 0 0 0 -3.6116 3.9602 0.9121 H 0 0 0 0 0 0 -0.1946 0.2652 -1.1910 H 0 0 0 0 0 0 1.7547 1.2941 -1.9217 H 0 0 0 0 0 0 1.2807 2.8030 -1.1654 H 0 0 0 0 0 0 1.7191 1.7556 1.1374 H 0 0 0 0 0 0 3.6157 0.2491 -0.7422 H 0 0 0 0 0 0 3.7519 0.4296 1.0930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02431617 > -17.0515 > 6.83418e-05 > 1 > ZINC02431617-1383 $$$$ ZINC02432839 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.8811 0.1595 4.9307 C 0 0 0 0 0 0 -6.2113 0.2077 3.4531 C 0 0 0 0 0 0 -7.4330 -0.3195 2.9868 C 0 0 0 0 0 0 -7.7359 -0.2794 1.6136 C 0 0 0 0 0 0 -6.8118 0.2870 0.7193 C 0 0 0 0 0 0 -5.5683 0.8279 1.1571 C 0 0 0 0 0 0 -5.2916 0.7728 2.5430 C 0 0 0 0 0 0 -4.8627 1.3227 0.0041 C 0 0 0 0 0 0 -5.6666 1.0785 -1.0806 C 0 0 0 0 0 0 -6.8291 0.4609 -0.6489 N 0 0 0 0 0 0 -7.5756 0.1790 -1.2664 H 0 0 0 0 0 0 -3.5142 1.9726 -0.0171 C 0 0 0 0 0 0 -2.3797 0.9408 0.0445 C 0 0 0 0 0 0 -1.0815 1.5984 0.0357 N 0 0 0 0 0 0 0.0898 0.9561 0.0049 C 0 0 0 0 0 0 0.1856 -0.2690 -0.0245 O 0 0 0 0 0 0 1.2850 1.8220 0.0082 C 0 0 0 0 0 0 2.6147 1.5012 -0.0163 C 0 0 0 0 0 0 3.3326 2.7300 0.0014 C 0 0 0 0 0 0 2.3879 3.7160 0.0356 C 0 0 0 0 0 0 1.1351 3.1815 0.0401 O 0 0 0 0 0 0 -5.3292 -0.7517 5.1632 H 0 0 0 0 0 0 -5.2711 1.0149 5.2223 H 0 0 0 0 0 0 -6.7887 0.1743 5.5350 H 0 0 0 0 0 0 -8.1387 -0.7570 3.6793 H 0 0 0 0 0 0 -8.6695 -0.6832 1.2541 H 0 0 0 0 0 0 -4.3545 1.1710 2.9002 H 0 0 0 0 0 0 -5.5004 1.2949 -2.1275 H 0 0 0 0 0 0 -3.4303 2.6611 0.8247 H 0 0 0 0 0 0 -3.4094 2.5810 -0.9164 H 0 0 0 0 0 0 -2.4464 0.2566 -0.8038 H 0 0 0 0 0 0 -2.4669 0.3332 0.9473 H 0 0 0 0 0 0 -1.0378 2.6057 0.0602 H 0 0 0 0 0 0 3.0093 0.4955 -0.0436 H 0 0 0 0 0 0 4.4036 2.8731 -0.0092 H 0 0 0 0 0 0 2.4315 4.7958 0.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC02432839 > -0.840384 > 0.000102992 > 1 > ZINC02432839-1384 $$$$ ZINC02434806 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.3524 4.5768 0.0416 C 0 0 0 0 0 0 -4.5739 3.3913 -0.0240 O 0 0 0 0 0 0 -3.2018 3.5097 0.0123 C 0 0 0 0 0 0 -2.5108 4.7425 0.1123 C 0 0 0 0 0 0 -1.1040 4.7697 0.1428 C 0 0 0 0 0 0 -0.3764 3.5675 0.0744 C 0 0 0 0 0 0 -1.0465 2.3140 -0.0273 C 0 0 0 0 0 0 -2.4582 2.3149 -0.0562 C 0 0 0 0 0 0 -0.0319 1.2931 -0.0799 C 0 0 0 0 0 0 1.2105 1.9707 -0.0023 C 0 0 0 0 0 0 0.9962 3.3430 0.0857 N 0 0 0 0 0 0 1.7113 4.0523 0.1332 H 0 0 0 0 0 0 2.3665 1.1888 -0.0312 C 0 0 0 0 0 0 2.2788 -0.1389 -0.1347 N 0 0 0 0 0 0 1.0566 -0.6576 -0.2024 C 0 0 0 0 0 0 -0.1209 -0.0338 -0.1790 N 0 0 0 0 0 0 3.5831 1.7551 0.0443 N 0 0 0 0 0 0 4.8450 1.0460 0.1563 C 0 0 0 0 0 0 6.0196 1.9516 -0.1346 C 0 0 0 0 0 0 6.9680 2.2633 0.7604 C 0 0 0 0 0 0 -5.1444 5.2374 -0.8011 H 0 0 0 0 0 0 -6.4097 4.3150 0.0015 H 0 0 0 0 0 0 -5.1815 5.1148 0.9751 H 0 0 0 0 0 0 -3.0378 5.6824 0.1669 H 0 0 0 0 0 0 -0.5888 5.7157 0.2188 H 0 0 0 0 0 0 -2.9713 1.3677 -0.1336 H 0 0 0 0 0 0 1.0117 -1.7333 -0.2842 H 0 0 0 0 0 0 3.6006 2.7287 0.2893 H 0 0 0 0 0 0 4.9292 0.6200 1.1572 H 0 0 0 0 0 0 4.8639 0.2116 -0.5472 H 0 0 0 0 0 0 6.0799 2.3553 -1.1360 H 0 0 0 0 0 0 6.9384 1.8733 1.7677 H 0 0 0 0 0 0 7.7898 2.9132 0.4976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02434806 > -97.174 > 7.93909e-05 > 1 > ZINC02434806-1385 $$$$ ZINC02435371 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.8116 -2.1373 0.0105 C 0 0 0 0 0 0 -6.5251 -0.6337 0.0202 C 0 0 0 0 0 0 -5.1007 -0.3614 0.0154 N 0 0 0 0 0 0 -4.3774 0.8148 0.0204 C 0 0 0 0 0 0 -3.0494 0.8547 0.0144 N 0 0 0 0 0 0 -2.5384 2.1590 0.0213 C 0 0 0 0 0 0 -3.5410 3.1012 0.0329 C 0 0 0 0 0 0 -5.1346 2.3957 0.0353 S 0 0 0 0 0 0 -1.0928 2.4130 0.0163 C 0 0 0 0 0 0 -0.4566 3.6300 0.0223 C 0 0 0 0 0 0 0.9135 3.4356 0.0141 N 0 0 0 0 0 0 1.5890 4.1850 0.0163 H 0 0 0 0 0 0 1.2103 2.0902 0.0029 C 0 0 0 0 0 0 -0.0456 1.4104 0.0037 C 0 0 0 0 0 0 0.0070 -0.0062 -0.0079 C 0 0 0 0 0 0 1.2323 -0.7038 -0.0189 C 0 0 0 0 0 0 2.4521 -0.0007 -0.0172 C 0 0 0 0 0 0 2.4393 1.4065 -0.0080 C 0 0 0 0 0 0 3.7654 -0.7545 -0.0321 C 0 0 0 0 0 0 -6.3987 -2.6156 -0.8784 H 0 0 0 0 0 0 -6.3903 -2.6287 0.8881 H 0 0 0 0 0 0 -7.8860 -2.3235 0.0142 H 0 0 0 0 0 0 -6.9717 -0.1727 0.9025 H 0 0 0 0 0 0 -6.9801 -0.1597 -0.8509 H 0 0 0 0 0 0 -4.5057 -1.1759 0.0068 H 0 0 0 0 0 0 -3.4382 4.1733 0.0401 H 0 0 0 0 0 0 -0.8811 4.6234 0.0317 H 0 0 0 0 0 0 -0.9158 -0.5650 -0.0090 H 0 0 0 0 0 0 1.2269 -1.7849 -0.0293 H 0 0 0 0 0 0 3.3656 1.9597 -0.0100 H 0 0 0 0 0 0 4.0752 -0.9493 -1.0590 H 0 0 0 0 0 0 4.5507 -0.1824 0.4626 H 0 0 0 0 0 0 3.6704 -1.7098 0.4850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02435371 > -12.4107 > 0.000109848 > 1 > ZINC02435371-1386 $$$$ ZINC02438608 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.4466 5.5133 4.9096 C 0 0 0 0 0 0 -5.6551 4.9699 6.1018 C 0 0 0 0 0 0 -4.5138 4.1853 5.6717 N 0 0 0 0 0 0 -3.5310 3.5104 6.3680 C 0 0 0 0 0 0 -2.5508 2.8365 5.7769 N 0 0 0 0 0 0 -1.6719 2.2332 6.6849 C 0 0 0 0 0 0 -2.0330 2.4821 7.9889 C 0 0 0 0 0 0 -3.4655 3.4665 8.1192 S 0 0 0 0 0 0 -0.5238 1.4440 6.2234 C 0 0 0 0 0 0 0.4139 0.8005 6.9929 C 0 0 0 0 0 0 1.3314 0.1694 6.1713 N 0 0 0 0 0 0 2.1144 -0.3682 6.5124 H 0 0 0 0 0 0 1.0194 0.3825 4.8469 C 0 0 0 0 0 0 -0.1566 1.1904 4.8438 C 0 0 0 0 0 0 -0.6716 1.5430 3.5713 C 0 0 0 0 0 0 -0.0680 1.1271 2.3670 C 0 0 0 0 0 0 1.0982 0.3259 2.4201 C 0 0 0 0 0 0 1.6413 -0.0459 3.6627 C 0 0 0 0 0 0 -0.6716 1.5406 1.2001 O 0 0 0 0 0 0 -0.0971 1.1446 -0.0364 C 0 0 0 0 0 0 -0.9462 1.7268 -1.1674 C 0 0 0 0 0 0 -5.8309 6.1616 4.2851 H 0 0 0 0 0 0 -6.8314 4.7058 4.2858 H 0 0 0 0 0 0 -7.3001 6.1001 5.2504 H 0 0 0 0 0 0 -6.2981 4.3482 6.7266 H 0 0 0 0 0 0 -5.3049 5.7934 6.7260 H 0 0 0 0 0 0 -4.3970 4.1044 4.6727 H 0 0 0 0 0 0 -1.5411 2.1447 8.8858 H 0 0 0 0 0 0 0.4946 0.7462 8.0690 H 0 0 0 0 0 0 -1.5593 2.1528 3.5162 H 0 0 0 0 0 0 1.5923 -0.0144 1.5229 H 0 0 0 0 0 0 2.5298 -0.6563 3.7006 H 0 0 0 0 0 0 -0.0763 0.0566 -0.1157 H 0 0 0 0 0 0 0.9259 1.5153 -0.1173 H 0 0 0 0 0 0 -1.9720 1.3624 -1.1099 H 0 0 0 0 0 0 -0.9739 2.8151 -1.1115 H 0 0 0 0 0 0 -0.5440 1.4494 -2.1416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02438608 > -16.3876 > 0.000198806 > 1 > ZINC02438608-1387 $$$$ ZINC02439757 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.6787 -1.8838 -0.1015 C 0 0 0 0 0 0 5.2926 -2.1258 -0.0922 C 0 0 0 0 0 0 4.3879 -1.0458 -0.0600 C 0 0 0 0 0 0 4.8539 0.2924 -0.0367 C 0 0 0 0 0 0 6.2527 0.5177 -0.0466 C 0 0 0 0 0 0 7.1587 -0.5613 -0.0787 C 0 0 0 0 0 0 3.9005 1.4294 -0.0028 C 0 0 0 0 0 0 4.4126 2.6673 0.0176 N 0 0 0 0 0 0 3.5278 3.6678 0.0488 C 0 0 0 0 0 0 2.1690 3.4755 0.0592 C 0 0 0 0 0 0 1.7236 2.1554 0.0349 C 0 0 0 0 0 0 2.5938 1.1357 0.0044 N 0 0 0 0 0 0 0.0084 1.7441 0.0413 S 0 0 0 0 0 0 -0.0639 -0.0672 0.0033 C 0 0 0 0 0 0 -1.5113 -0.5648 0.0056 C 0 0 0 0 0 0 -1.5310 -1.9770 -0.0243 O 0 0 0 0 0 0 1.4030 4.7679 0.0919 C 0 0 0 0 0 0 2.5194 5.8335 0.2607 C 0 0 0 0 0 0 3.8890 5.1248 0.0718 C 0 0 0 0 0 0 7.3726 -2.7117 -0.1262 H 0 0 0 0 0 0 4.9200 -3.1399 -0.1096 H 0 0 0 0 0 0 3.3272 -1.2515 -0.0532 H 0 0 0 0 0 0 6.6382 1.5269 -0.0293 H 0 0 0 0 0 0 8.2224 -0.3719 -0.0858 H 0 0 0 0 0 0 0.4595 -0.4202 -0.8860 H 0 0 0 0 0 0 0.4753 -0.4576 0.8671 H 0 0 0 0 0 0 -2.0323 -0.2140 0.8977 H 0 0 0 0 0 0 -2.0480 -0.1764 -0.8611 H 0 0 0 0 0 0 -2.4300 -2.2712 -0.0226 H 0 0 0 0 0 0 0.8620 4.8954 -0.8467 H 0 0 0 0 0 0 0.6861 4.7830 0.9142 H 0 0 0 0 0 0 2.4712 6.2282 1.2764 H 0 0 0 0 0 0 2.3926 6.6802 -0.4144 H 0 0 0 0 0 0 4.5856 5.3435 0.8813 H 0 0 0 0 0 0 4.3546 5.3958 -0.8759 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02439757 > -80.0334 > 9.64097e-05 > 1 > ZINC02439757-1388 $$$$ ZINC02452061 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0472 -1.5792 -0.0837 C 0 0 0 0 0 0 1.2464 -0.3237 -0.0185 C 0 0 0 0 0 0 -0.0919 -0.0620 0.0688 C 0 0 0 0 0 0 -0.2224 1.3541 0.0930 C 0 0 0 0 0 0 1.0482 1.8563 0.0176 C 0 0 0 0 0 0 1.9523 0.8401 -0.0503 O 0 0 0 0 0 0 1.5941 3.2146 -0.0019 C 0 0 0 0 0 0 2.3746 3.6903 1.0933 C 0 0 0 0 0 0 2.9301 4.9988 1.0104 C 0 0 0 0 0 0 1.9368 5.3606 -1.1298 C 0 0 0 0 0 0 1.3672 4.0629 -1.1199 C 0 0 0 0 0 0 0.5732 3.6033 -2.2570 C 0 0 0 0 0 0 -0.0537 3.2548 -3.1618 N 0 0 0 0 0 0 1.7906 6.2431 -2.1390 N 0 0 0 0 0 0 3.8328 5.6522 2.0552 C 0 0 0 0 0 0 4.8565 4.6958 2.6760 C 0 0 0 0 0 0 4.2889 3.9116 3.8647 C 0 0 0 0 0 0 2.8443 3.4373 3.6567 C 0 0 0 0 0 0 2.6067 2.7603 2.2993 C 0 0 0 0 0 0 2.6008 -1.6384 -1.0210 H 0 0 0 0 0 0 2.7638 -1.6264 0.7365 H 0 0 0 0 0 0 1.4039 -2.4571 -0.0182 H 0 0 0 0 0 0 -0.8806 -0.8012 0.1093 H 0 0 0 0 0 0 -1.1369 1.9264 0.1574 H 0 0 0 0 0 0 2.2118 7.1609 -2.1413 H 0 0 0 0 0 0 1.2564 6.0183 -2.9710 H 0 0 0 0 0 0 3.2268 6.1297 2.8269 H 0 0 0 0 0 0 4.3892 6.4619 1.5804 H 0 0 0 0 0 0 5.7127 5.2681 3.0368 H 0 0 0 0 0 0 5.2539 4.0231 1.9142 H 0 0 0 0 0 0 4.3253 4.5298 4.7635 H 0 0 0 0 0 0 4.9368 3.0572 4.0681 H 0 0 0 0 0 0 2.1299 4.2476 3.8083 H 0 0 0 0 0 0 2.6274 2.7169 4.4476 H 0 0 0 0 0 0 1.7269 2.1316 2.4391 H 0 0 0 0 0 0 3.4246 2.0752 2.0701 H 0 0 0 0 0 0 2.6829 5.7580 -0.0794 N 0 3 0 0 0 0 3.1079 6.6877 -0.0806 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 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC02452061 > 38.7068 > 9.9645e-05 > 1 > ZINC02452061-1389 $$$$ ZINC02452858 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.3031 1.0292 -0.1903 C 0 0 0 0 0 0 -1.0381 1.4227 -0.0437 C 0 0 0 0 0 0 -1.3461 2.7739 0.1973 C 0 0 0 0 0 0 -0.3259 3.7428 0.2876 C 0 0 0 0 0 0 1.0348 3.3540 0.1230 C 0 0 0 0 0 0 1.3292 1.9893 -0.1039 C 0 0 0 0 0 0 2.1865 4.2752 0.1830 C 0 0 0 0 0 0 2.1332 5.5024 -0.1931 N 0 0 0 0 0 0 3.2643 6.2423 -0.0833 N 0 0 0 0 0 0 3.3531 7.5405 -0.4156 C 0 0 0 0 0 0 2.3953 8.2103 -0.8012 O 0 0 0 0 0 0 4.6869 8.1556 -0.2268 C 0 0 0 0 0 0 4.9469 9.4766 -0.0235 C 0 0 0 0 0 0 6.3292 9.5282 0.0986 C 0 0 0 0 0 0 6.9545 8.3675 -0.0184 N 0 0 0 0 0 0 5.9163 7.5121 -0.2295 N 0 0 0 0 0 0 6.0704 6.5337 -0.4223 H 0 0 0 0 0 0 6.8494 10.8953 0.3334 C 0 0 0 0 0 0 5.5439 11.7536 0.2351 C 0 0 0 0 0 0 4.3021 10.8082 0.1114 C 0 0 0 0 0 0 -0.8143 5.3641 0.6477 Cl 0 0 0 0 0 0 0.5450 -0.0086 -0.3723 H 0 0 0 0 0 0 -1.8304 0.6905 -0.1097 H 0 0 0 0 0 0 -2.3761 3.0746 0.3231 H 0 0 0 0 0 0 2.3532 1.6666 -0.2276 H 0 0 0 0 0 0 3.1293 3.8619 0.5448 H 0 0 0 0 0 0 4.0621 5.7822 0.3205 H 0 0 0 0 0 0 7.3069 10.9714 1.3198 H 0 0 0 0 0 0 7.5868 11.1813 -0.4166 H 0 0 0 0 0 0 5.4469 12.4365 1.0793 H 0 0 0 0 0 0 5.6006 12.3729 -0.6607 H 0 0 0 0 0 0 3.6738 10.8637 1.0008 H 0 0 0 0 0 0 3.6842 11.0626 -0.7507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02452858 > 57.8616 > 0.000125338 > 1 > ZINC02452858-1390 $$$$ ZINC02452888 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.7198 1.3371 1.4393 C 0 0 0 0 0 0 2.4375 1.5916 0.2564 C 0 0 0 0 0 0 1.9743 1.0773 -0.9695 C 0 0 0 0 0 0 0.8001 0.2993 -1.0219 C 0 0 0 0 0 0 0.0876 0.0187 0.1727 C 0 0 0 0 0 0 0.5467 0.5593 1.3943 C 0 0 0 0 0 0 -1.1724 -0.8008 0.1776 C 0 0 0 0 0 0 -2.2339 -0.2332 0.4370 O 0 0 0 0 0 0 -1.0845 -2.1349 -0.0648 N 0 0 0 0 0 0 0.1683 -2.9037 -0.1818 C 0 0 0 0 0 0 0.1869 -3.7619 -1.4631 C 0 0 0 0 0 0 -1.0638 -4.6565 -1.5949 C 0 0 2 0 0 0 -1.1081 -5.4378 -2.9274 C 0 0 0 0 0 0 -1.4408 -4.5446 -4.1342 C 0 0 0 0 0 0 -2.7499 -3.7766 -3.9067 C 0 0 0 0 0 0 -2.6863 -2.9534 -2.6123 C 0 0 0 0 0 0 -2.3602 -3.8329 -1.3842 C 0 0 2 0 0 0 -3.1898 -4.5331 -1.2698 H 0 0 0 0 0 0 -2.2847 -2.9888 -0.0927 C 0 0 0 0 0 0 -0.9913 -5.6298 -0.5722 O 0 0 0 0 0 0 0.2669 -0.2661 -2.5673 Cl 0 0 0 0 0 0 2.0645 1.7423 2.3804 H 0 0 0 0 0 0 3.3357 2.1914 0.2863 H 0 0 0 0 0 0 2.5165 1.2884 -1.8796 H 0 0 0 0 0 0 -0.0079 0.3735 2.3037 H 0 0 0 0 0 0 1.0656 -2.2881 -0.1557 H 0 0 0 0 0 0 0.2415 -3.5531 0.6915 H 0 0 0 0 0 0 0.2549 -3.0967 -2.3225 H 0 0 0 0 0 0 1.0944 -4.3658 -1.4896 H 0 0 0 0 0 0 -0.1632 -5.9535 -3.1022 H 0 0 0 0 0 0 -1.8706 -6.2163 -2.8634 H 0 0 0 0 0 0 -0.6281 -3.8420 -4.3202 H 0 0 0 0 0 0 -1.5240 -5.1561 -5.0333 H 0 0 0 0 0 0 -2.9496 -3.1203 -4.7548 H 0 0 0 0 0 0 -3.5850 -4.4769 -3.8558 H 0 0 0 0 0 0 -1.9414 -2.1661 -2.7244 H 0 0 0 0 0 0 -3.6384 -2.4443 -2.4582 H 0 0 0 0 0 0 -2.2494 -3.6497 0.7743 H 0 0 0 0 0 0 -3.2104 -2.4216 0.0158 H 0 0 0 0 0 0 -0.2329 -6.1732 -0.7206 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 19 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 17 1 0 0 0 12 13 1 0 0 0 12 20 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 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02452888 > 12_R_20_17_11_13 > 17_R_12_19_16_18 > 32.5761 > 0.000109525 > 1 > 12_R_20_17_11_13 > 17_R_12_19_16_18 > 12_R_20_17_11_13 > 17_R_12_19_16_18 > ZINC02452888-1391 $$$$ ZINC02453043 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.8034 -0.6826 3.5055 C 0 0 0 0 0 0 7.8258 0.5931 3.0749 C 0 0 0 0 0 0 9.0432 1.4220 3.1592 C 0 0 0 0 0 0 8.9591 2.7866 3.5211 C 0 0 0 0 0 0 10.1216 3.5773 3.6136 C 0 0 0 0 0 0 11.3816 3.0111 3.3492 C 0 0 0 0 0 0 11.4789 1.6534 2.9950 C 0 0 0 0 0 0 10.3161 0.8628 2.9038 C 0 0 0 0 0 0 12.4983 3.7703 3.4378 F 0 0 0 0 0 0 6.7448 1.2193 2.4746 N 0 0 0 0 0 0 5.5245 0.5854 2.2472 N 0 0 0 0 0 0 4.5640 1.1551 1.5157 C 0 0 0 0 0 0 4.6840 2.2689 0.9987 O 0 0 0 0 0 0 3.3231 0.3147 1.3817 C 0 0 0 0 0 0 2.1865 0.7499 0.6407 C 0 0 0 0 0 0 1.3033 -0.2439 0.7483 C 0 0 0 0 0 0 1.8475 -1.2456 1.5102 N 0 0 0 0 0 0 3.1034 -0.9032 1.9065 N 0 0 0 0 0 0 1.4105 -2.1231 1.7616 H 0 0 0 0 0 0 0.0269 -0.0196 0.0516 C 0 0 0 0 0 0 0.2549 1.3958 -0.5712 C 0 0 0 0 0 0 1.6864 1.8910 -0.1729 C 0 0 0 0 0 0 8.6756 -1.1332 3.9565 H 0 0 0 0 0 0 6.9262 -1.3062 3.4262 H 0 0 0 0 0 0 8.0008 3.2327 3.7441 H 0 0 0 0 0 0 10.0512 4.6183 3.8918 H 0 0 0 0 0 0 12.4477 1.2218 2.7928 H 0 0 0 0 0 0 10.4063 -0.1762 2.6232 H 0 0 0 0 0 0 6.8474 2.1287 2.0354 H 0 0 0 0 0 0 5.3785 -0.3270 2.6554 H 0 0 0 0 0 0 -0.8100 -0.0258 0.7505 H 0 0 0 0 0 0 -0.1431 -0.7774 -0.7135 H 0 0 0 0 0 0 0.1574 1.3543 -1.6565 H 0 0 0 0 0 0 -0.5009 2.0957 -0.2130 H 0 0 0 0 0 0 2.3068 2.0714 -1.0515 H 0 0 0 0 0 0 1.6446 2.8171 0.4015 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02453043 > 45.2397 > 5.64278e-05 > 1 > ZINC02453043-1392 $$$$ ZINC02453724 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.0585 5.0752 -0.2127 C 0 0 0 0 0 0 -0.4149 3.7067 -0.0306 C 0 0 0 0 0 0 -1.2720 2.6289 0.2861 C 0 0 0 0 0 0 -0.7644 1.3321 0.4763 C 0 0 0 0 0 0 0.6142 1.0982 0.3514 C 0 0 0 0 0 0 1.4788 2.1621 0.0359 C 0 0 0 0 0 0 0.9895 3.4750 -0.1613 C 0 0 0 0 0 0 2.0101 4.4988 -0.4901 C 0 0 0 0 0 0 1.7471 5.7298 -0.7472 N 0 0 0 0 0 0 2.7852 6.5530 -1.0319 N 0 0 0 0 0 0 2.6579 7.8701 -1.2596 C 0 0 0 0 0 0 1.5906 8.4751 -1.1542 O 0 0 0 0 0 0 3.9130 8.5856 -1.5838 C 0 0 0 0 0 0 4.1600 9.9115 -1.3963 C 0 0 0 0 0 0 5.4631 10.0737 -1.8481 C 0 0 0 0 0 0 6.0468 8.9780 -2.3067 N 0 0 0 0 0 0 5.0640 8.0496 -2.1437 N 0 0 0 0 0 0 5.1784 7.0990 -2.4627 H 0 0 0 0 0 0 5.9571 11.4657 -1.7353 C 0 0 0 0 0 0 4.6831 12.2144 -1.2187 C 0 0 0 0 0 0 3.5567 11.1750 -0.8995 C 0 0 0 0 0 0 -0.8932 5.4479 -1.2240 H 0 0 0 0 0 0 -2.1357 5.0408 -0.0499 H 0 0 0 0 0 0 -0.6453 5.7939 0.4959 H 0 0 0 0 0 0 -2.3355 2.7918 0.3873 H 0 0 0 0 0 0 -1.4336 0.5188 0.7185 H 0 0 0 0 0 0 1.0088 0.1030 0.4974 H 0 0 0 0 0 0 2.5351 1.9528 -0.0544 H 0 0 0 0 0 0 3.0487 4.1647 -0.5113 H 0 0 0 0 0 0 3.7005 6.1362 -1.0282 H 0 0 0 0 0 0 6.7777 11.5286 -1.0206 H 0 0 0 0 0 0 6.2999 11.8517 -2.6954 H 0 0 0 0 0 0 4.9075 12.8423 -0.3562 H 0 0 0 0 0 0 4.3285 12.8817 -2.0050 H 0 0 0 0 0 0 3.3527 11.1310 0.1708 H 0 0 0 0 0 0 2.6236 11.4210 -1.4079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02453724 > 54.5574 > 8.46646e-05 > 1 > ZINC02453724-1393 $$$$ ZINC02455152 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.6442 0.8992 0.9220 C 0 0 0 0 0 0 -4.1920 0.5750 1.1011 C 0 0 0 0 0 0 -3.5623 -0.6777 1.3181 C 0 0 0 0 0 0 -2.2389 -0.4033 1.3961 C 0 0 0 0 0 0 -2.0617 0.9630 1.2544 N 0 0 0 0 0 0 -3.2834 1.5478 1.0739 N 0 0 0 0 0 0 -0.8293 1.7695 1.2684 C 0 0 0 0 0 0 0.0898 1.3197 0.1169 C 0 0 0 0 0 0 -0.1138 1.5886 2.6207 C 0 0 0 0 0 0 -1.1290 3.2762 1.0829 C 0 0 0 0 0 0 -1.2511 -1.3200 1.5803 O 0 0 0 0 0 0 -4.3089 -2.2683 1.4741 S 0 0 0 0 0 0 -4.7896 -2.2371 3.1796 C 0 0 0 0 0 0 -3.7750 -2.1219 4.1546 C 0 0 0 0 0 0 -4.0943 -2.1265 5.5250 C 0 0 0 0 0 0 -5.4336 -2.2591 5.9323 C 0 0 0 0 0 0 -6.4496 -2.3828 4.9655 C 0 0 0 0 0 0 -6.1457 -2.3663 3.5852 C 0 0 0 0 0 0 -7.2525 -2.5021 2.6240 N 0 3 0 0 0 0 -8.0421 -3.4238 2.8036 O 0 0 0 0 0 0 -7.3722 -1.6566 1.7442 O 0 5 0 0 0 0 -6.1775 0.8308 1.8695 H 0 0 0 0 0 0 -5.7841 1.9075 0.5321 H 0 0 0 0 0 0 -6.1132 0.2070 0.2229 H 0 0 0 0 0 0 0.3933 0.2782 0.2238 H 0 0 0 0 0 0 0.9999 1.9184 0.0766 H 0 0 0 0 0 0 -0.4124 1.4173 -0.8463 H 0 0 0 0 0 0 0.7873 2.1995 2.6788 H 0 0 0 0 0 0 -0.7621 1.8772 3.4488 H 0 0 0 0 0 0 0.1874 0.5541 2.7851 H 0 0 0 0 0 0 -1.6289 3.4697 0.1329 H 0 0 0 0 0 0 -1.7752 3.6551 1.8757 H 0 0 0 0 0 0 -0.2156 3.8709 1.0959 H 0 0 0 0 0 0 -1.6591 -2.1646 1.4547 H 0 0 0 0 0 0 -2.7412 -2.0311 3.8553 H 0 0 0 0 0 0 -3.3098 -2.0346 6.2630 H 0 0 0 0 0 0 -5.6819 -2.2695 6.9846 H 0 0 0 0 0 0 -7.4783 -2.4901 5.2792 H 0 0 0 0 0 0 1 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 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 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 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 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 10 33 1 0 0 0 11 34 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 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 > ZINC02455152 > 27.4164 > 0.000108513 > 1 > ZINC02455152-1394 $$$$ ZINC02464434 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -8.1072 3.6914 9.2436 C 0 0 0 0 0 0 -7.4488 3.2883 7.9194 C 0 0 0 0 0 0 -6.0417 3.8812 7.7582 C 0 0 0 0 0 0 -5.3822 3.4771 6.4315 C 0 0 0 0 0 0 -3.9748 4.0683 6.2674 C 0 0 0 0 0 0 -3.3376 3.6602 4.9532 C 0 0 0 0 0 0 -3.5179 4.4536 3.8016 C 0 0 0 0 0 0 -2.9296 4.0725 2.5800 C 0 0 0 0 0 0 -2.1600 2.8916 2.4999 C 0 0 0 0 0 0 -1.9749 2.1017 3.6554 C 0 0 0 0 0 0 -2.5653 2.4830 4.8759 C 0 0 0 0 0 0 -1.5410 2.5067 1.2192 C 0 0 0 0 0 0 -0.3239 1.9362 1.1409 C 0 0 0 0 0 0 0.2747 1.4819 -0.1787 C 0 0 0 0 0 0 -0.6409 1.6570 -1.3949 C 0 0 0 0 0 0 -0.2750 1.2969 -2.5082 O 0 0 0 0 0 0 -1.8461 2.2138 -1.1964 N 0 0 0 0 0 0 -2.3062 2.6417 0.0674 N 0 0 0 0 0 0 -9.1035 3.2568 9.3306 H 0 0 0 0 0 0 -7.5212 3.3490 10.0971 H 0 0 0 0 0 0 -8.2108 4.7742 9.3204 H 0 0 0 0 0 0 -8.0809 3.6116 7.0911 H 0 0 0 0 0 0 -7.3980 2.2001 7.8604 H 0 0 0 0 0 0 -5.4137 3.5567 8.5893 H 0 0 0 0 0 0 -6.0968 4.9690 7.8199 H 0 0 0 0 0 0 -6.0088 3.8010 5.5994 H 0 0 0 0 0 0 -5.3260 2.3895 6.3687 H 0 0 0 0 0 0 -3.3338 3.7466 7.0894 H 0 0 0 0 0 0 -4.0156 5.1571 6.3211 H 0 0 0 0 0 0 -4.1048 5.3593 3.8525 H 0 0 0 0 0 0 -3.0603 4.6998 1.7106 H 0 0 0 0 0 0 -1.3925 1.1932 3.6104 H 0 0 0 0 0 0 -2.4247 1.8665 5.7520 H 0 0 0 0 0 0 0.2801 1.7911 2.0242 H 0 0 0 0 0 0 0.5413 0.4283 -0.0989 H 0 0 0 0 0 0 1.1967 2.0346 -0.3566 H 0 0 0 0 0 0 -2.4745 2.3489 -1.9746 H 0 0 0 0 0 0 -3.2787 2.9032 0.1562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC02464434 > 2.0977 > 5.82818e-05 > 1 > ZINC02464434-1395 $$$$ ZINC02464572 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.7427 0.4444 -1.9674 C 0 0 0 0 0 0 6.9973 1.7786 -1.9156 C 0 0 0 0 0 0 5.7177 1.5435 -1.3435 O 0 0 0 0 0 0 4.9145 2.6303 -1.0797 C 0 0 0 0 0 0 3.7541 2.4329 -0.4021 C 0 0 0 0 0 0 3.3587 0.9956 -0.0258 C 0 0 2 0 0 0 3.6794 0.3348 -0.8316 H 0 0 0 0 0 0 1.9099 0.8671 0.0343 N 0 0 0 0 0 0 1.0040 1.8428 0.0424 C 0 0 0 0 0 0 -0.2454 1.4180 0.1155 N 0 0 0 0 0 0 -0.0191 0.0671 0.1453 C 0 0 0 0 0 0 1.2569 -0.3186 0.0875 N 0 0 0 0 0 0 1.4345 3.1594 -0.0142 N 0 0 0 0 0 0 2.7795 3.5001 -0.0944 C 0 0 0 0 0 0 3.1346 4.7662 0.1950 C 0 0 0 0 0 0 3.9987 0.5256 1.2785 C 0 0 0 0 0 0 3.8290 1.2641 2.4704 C 0 0 0 0 0 0 4.4257 0.8280 3.6689 C 0 0 0 0 0 0 5.1966 -0.3519 3.6871 C 0 0 0 0 0 0 5.3698 -1.0909 2.4993 C 0 0 0 0 0 0 4.7727 -0.6542 1.3010 C 0 0 0 0 0 0 5.8395 -0.8208 4.9756 C 0 0 0 0 0 0 5.2987 3.8267 -1.5573 O 0 0 0 0 0 0 7.8561 0.0247 -0.9673 H 0 0 0 0 0 0 7.2014 -0.2815 -2.5743 H 0 0 0 0 0 0 8.7376 0.5665 -2.3956 H 0 0 0 0 0 0 6.8965 2.1866 -2.9226 H 0 0 0 0 0 0 7.5637 2.4897 -1.3114 H 0 0 0 0 0 0 -0.8214 -0.6541 0.2048 H 0 0 0 0 0 0 0.7230 3.8679 0.0718 H 0 0 0 0 0 0 4.1664 5.0847 0.2083 H 0 0 0 0 0 0 2.3994 5.5162 0.4469 H 0 0 0 0 0 0 3.2391 2.1694 2.4679 H 0 0 0 0 0 0 4.2876 1.4039 4.5725 H 0 0 0 0 0 0 5.9594 -1.9961 2.5009 H 0 0 0 0 0 0 4.9102 -1.2293 0.3970 H 0 0 0 0 0 0 6.8360 -0.3905 5.0763 H 0 0 0 0 0 0 5.2452 -0.5199 5.8388 H 0 0 0 0 0 0 5.9297 -1.9072 4.9925 H 0 0 0 0 0 0 6.0779 3.6949 -2.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 12 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 11 12 2 0 0 0 11 29 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 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02464572 > 6_R_8_5_16_7 > 29.3482 > 7.13521e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC02464572-1396 $$$$ ZINC02469681 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3449 1.4943 1.8936 C 0 0 0 0 0 0 0.8291 1.2855 0.4566 C 0 0 0 0 0 0 0.6069 -0.0647 0.0927 O 0 0 0 0 0 0 1.0658 -0.5280 -1.0868 C 0 0 0 0 0 0 1.6271 0.1983 -1.9140 O 0 0 0 0 0 0 0.8273 -1.9984 -1.2706 C 0 0 0 0 0 0 1.0435 -2.6213 -2.4632 C 0 0 0 0 0 0 0.7941 -3.9605 -2.6477 O 0 0 0 0 0 0 0.1168 -4.6716 -1.6891 C 0 0 0 0 0 0 -0.1424 -4.1664 -0.4651 C 0 0 0 0 0 0 0.3309 -2.7807 -0.0452 C 0 0 1 0 0 0 -0.5490 -2.2644 0.3430 H 0 0 0 0 0 0 1.3940 -2.8629 1.0517 C 0 0 0 0 0 0 2.6824 -3.3654 0.7632 C 0 0 0 0 0 0 3.6607 -3.4334 1.7738 C 0 0 0 0 0 0 3.3565 -3.0024 3.0792 C 0 0 0 0 0 0 2.0727 -2.5049 3.3737 C 0 0 0 0 0 0 1.0946 -2.4358 2.3631 C 0 0 0 0 0 0 -0.9580 -4.9530 0.4965 C 0 0 0 0 0 0 -1.3163 -4.5239 1.5924 O 0 0 0 0 0 0 -1.4434 -6.3460 0.0780 C 0 0 0 0 0 0 -0.5216 -6.9963 -0.9674 C 0 0 0 0 0 0 -0.2779 -6.0597 -2.1599 C 0 0 0 0 0 0 1.5124 -2.0421 -3.6268 N 0 0 0 0 0 0 0.5029 2.5248 2.2110 H 0 0 0 0 0 0 -0.7187 1.2734 1.9847 H 0 0 0 0 0 0 0.8835 0.8439 2.5836 H 0 0 0 0 0 0 1.8916 1.5223 0.3821 H 0 0 0 0 0 0 0.2942 1.9459 -0.2273 H 0 0 0 0 0 0 2.9253 -3.6983 -0.2360 H 0 0 0 0 0 0 4.6449 -3.8169 1.5471 H 0 0 0 0 0 0 4.1062 -3.0563 3.8552 H 0 0 0 0 0 0 1.8350 -2.1793 4.3758 H 0 0 0 0 0 0 0.1093 -2.0595 2.5991 H 0 0 0 0 0 0 -1.5146 -6.9767 0.9643 H 0 0 0 0 0 0 -2.4523 -6.2446 -0.3216 H 0 0 0 0 0 0 0.4323 -7.2456 -0.4992 H 0 0 0 0 0 0 -0.9495 -7.9382 -1.3117 H 0 0 0 0 0 0 -1.1814 -5.9717 -2.7646 H 0 0 0 0 0 0 0.5011 -6.4627 -2.8085 H 0 0 0 0 0 0 1.7649 -2.5908 -4.4353 H 0 0 0 0 0 0 1.8291 -1.0772 -3.6162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 23 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 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 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02469681 > 11_R_6_10_13_12 > 31.9609 > 7.53122e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC02469681-1397 $$$$ ZINC02473887 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2048 7.3702 3.1288 C 0 0 0 0 0 0 -1.8109 6.7545 1.7942 C 0 0 0 0 0 0 -0.6105 6.1569 1.5253 C 0 0 0 0 0 0 -0.3264 5.5788 0.1213 C 0 0 2 0 0 0 0.5457 6.1112 -0.2604 H 0 0 0 0 0 0 -1.4005 5.8540 -0.8277 N 0 0 0 0 0 0 -2.5722 6.4361 -0.3951 C 0 0 0 0 0 0 -2.7996 6.8610 0.8002 N 0 0 0 0 0 0 -3.8470 6.5733 -1.6627 S 0 0 0 0 0 0 -0.0058 4.0902 0.1270 C 0 0 0 0 0 0 1.2378 3.6275 -0.3519 C 0 0 0 0 0 0 1.5285 2.2495 -0.3492 C 0 0 0 0 0 0 0.5782 1.3281 0.1288 C 0 0 0 0 0 0 -0.6672 1.7844 0.6039 C 0 0 0 0 0 0 -0.9582 3.1623 0.6005 C 0 0 0 0 0 0 0.8730 -0.0025 0.1271 O 0 0 0 0 0 0 0.4763 6.0300 2.5463 C 0 0 0 0 0 0 0.3027 6.0305 3.7670 O 0 0 0 0 0 0 1.6939 5.8836 1.9865 O 0 0 0 0 0 0 2.8223 5.6828 2.8199 C 0 0 0 0 0 0 -3.1615 7.8890 3.0595 H 0 0 0 0 0 0 -2.3006 6.5973 3.8919 H 0 0 0 0 0 0 -1.4593 8.0943 3.4581 H 0 0 0 0 0 0 -1.2935 5.4567 -1.7487 H 0 0 0 0 0 0 -4.7639 7.1544 -0.8827 H 0 0 0 0 0 0 1.9778 4.3254 -0.7154 H 0 0 0 0 0 0 2.4832 1.8974 -0.7123 H 0 0 0 0 0 0 -1.4070 1.0899 0.9737 H 0 0 0 0 0 0 -1.9143 3.5106 0.9659 H 0 0 0 0 0 0 0.1862 -0.5426 0.4856 H 0 0 0 0 0 0 2.9618 6.5274 3.4959 H 0 0 0 0 0 0 2.7075 4.7757 3.4148 H 0 0 0 0 0 0 3.7206 5.5798 2.2115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02473887 > 4_R_6_3_10_5 > 5.76821 > 7.78494e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC02473887-1398 $$$$ ZINC02474999 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.0911 -0.7114 -0.2035 C 0 0 0 0 0 0 2.3545 0.6773 -0.0471 O 0 0 0 0 0 0 1.2952 1.5508 -0.1484 C 0 0 0 0 0 0 1.4736 2.8898 -0.0044 C 0 0 0 0 0 0 0.2517 3.8264 -0.0036 C 0 0 1 0 0 0 -0.5754 3.3049 0.4791 H 0 0 0 0 0 0 0.5132 4.9970 0.8209 N 0 0 0 0 0 0 1.6828 5.4102 1.3045 C 0 0 0 0 0 0 1.6103 6.5240 2.0120 N 0 0 0 0 0 0 0.2633 6.7574 1.9221 C 0 0 0 0 0 0 -0.4441 5.8664 1.2242 N 0 0 0 0 0 0 2.8228 4.6730 1.0236 N 0 0 0 0 0 0 2.7873 3.5039 0.2732 C 0 0 0 0 0 0 3.9431 3.0324 -0.2312 C 0 0 0 0 0 0 -0.1853 4.2498 -1.4052 C 0 0 0 0 0 0 0.7524 4.7635 -2.3296 C 0 0 0 0 0 0 0.3396 5.1530 -3.6187 C 0 0 0 0 0 0 -1.0123 5.0342 -3.9920 C 0 0 0 0 0 0 -1.9520 4.5270 -3.0750 C 0 0 0 0 0 0 -1.5403 4.1368 -1.7855 C 0 0 0 0 0 0 -1.5168 5.5103 -5.5712 Cl 0 0 0 0 0 0 0.0737 1.0339 -0.3673 O 0 0 0 0 0 0 1.4063 -1.0774 0.5629 H 0 0 0 0 0 0 1.6823 -0.9322 -1.1907 H 0 0 0 0 0 0 3.0239 -1.2662 -0.1025 H 0 0 0 0 0 0 -0.2103 7.6088 2.3893 H 0 0 0 0 0 0 3.6969 5.0590 1.3448 H 0 0 0 0 0 0 3.9800 2.1609 -0.8680 H 0 0 0 0 0 0 4.8863 3.5205 -0.0343 H 0 0 0 0 0 0 1.7921 4.8629 -2.0525 H 0 0 0 0 0 0 1.0590 5.5448 -4.3224 H 0 0 0 0 0 0 -2.9896 4.4400 -3.3616 H 0 0 0 0 0 0 -2.2700 3.7539 -1.0868 H 0 0 0 0 0 0 0.1683 0.1007 -0.4623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC02474999 > 5_S_7_4_15_6 > 30.2997 > 0.000173896 > 1 > 5_S_7_4_15_6 > 5_S_7_4_15_6 > ZINC02474999-1399 $$$$ 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 > ZINC02481049-1400 $$$$ ZINC02481994 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0583 1.1953 -0.0200 C 0 0 0 0 0 0 -0.7209 1.6826 1.2061 C 0 0 0 0 0 0 -2.1288 1.1205 1.2428 C 0 0 0 0 0 0 -3.1881 1.8254 0.6369 C 0 0 0 0 0 0 -4.4937 1.3019 0.6666 C 0 0 0 0 0 0 -4.7419 0.0698 1.3019 C 0 0 0 0 0 0 -3.6820 -0.6624 1.9202 C 0 0 0 0 0 0 -2.3796 -0.1143 1.8765 C 0 0 0 0 0 0 -4.2694 -1.8597 2.4663 C 0 0 0 0 0 0 -5.6549 -1.8022 2.1575 C 0 0 0 0 0 0 -5.9323 -0.6378 1.4565 N 0 0 0 0 0 0 -6.8440 -0.3654 1.1227 H 0 0 0 0 0 0 -6.5580 -2.7606 2.5081 N 0 0 0 0 0 0 -5.9499 -3.7481 3.1758 C 0 0 0 0 0 0 -4.6506 -3.8685 3.5037 N 0 0 0 0 0 0 -3.7807 -2.9072 3.1447 N 0 0 0 0 0 0 -7.0423 -5.0615 3.6897 S 0 0 0 0 0 0 -5.9067 -6.2506 4.4608 C 0 0 0 0 0 0 -6.6390 -7.4788 4.9575 C 0 0 0 0 0 0 -6.4859 -8.7117 4.4503 C 0 0 0 0 0 0 0.1426 0.1082 -0.0252 H 0 0 0 0 0 0 1.0672 1.6080 -0.0305 H 0 0 0 0 0 0 -0.4353 1.4961 -0.9445 H 0 0 0 0 0 0 -0.1954 1.3971 2.1185 H 0 0 0 0 0 0 -0.7665 2.7724 1.2096 H 0 0 0 0 0 0 -3.0017 2.7694 0.1452 H 0 0 0 0 0 0 -5.2996 1.8491 0.1997 H 0 0 0 0 0 0 -1.5692 -0.6602 2.3378 H 0 0 0 0 0 0 -5.1450 -6.5379 3.7346 H 0 0 0 0 0 0 -5.3948 -5.7773 5.2996 H 0 0 0 0 0 0 -7.3317 -7.3222 5.7723 H 0 0 0 0 0 0 -7.0419 -9.5487 4.8469 H 0 0 0 0 0 0 -5.8064 -8.9033 3.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02481994 > 14.4335 > 0.000152047 > 1 > ZINC02481994-1401 $$$$ ZINC02482877 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3717 3.4316 0.2424 C 0 0 0 0 0 0 -1.8937 2.8621 -1.0581 C 0 0 0 0 0 0 -2.4844 3.1790 -2.3192 C 0 0 0 0 0 0 -1.8797 2.5497 -3.3734 C 0 0 0 0 0 0 -0.5606 1.5489 -2.8461 S 0 0 0 0 0 0 -0.8409 1.9835 -1.1760 C 0 0 0 0 0 0 0.0274 1.4220 -0.0804 C 0 0 1 0 0 0 -0.3668 1.7265 0.8884 H 0 0 0 0 0 0 0.0685 -0.1150 -0.0973 C 0 0 0 0 0 0 -0.9196 -0.8017 0.5336 C 0 0 0 0 0 0 -0.9159 -2.1388 0.6737 O 0 0 0 0 0 0 -1.9569 -0.0986 1.1052 O 0 0 0 0 0 0 -3.0244 -0.8394 1.6819 C 0 0 0 0 0 0 1.2582 -0.7475 -0.7042 C 0 0 0 0 0 0 1.2249 -1.9408 -1.3269 C 0 0 0 0 0 0 2.4517 -0.0355 -0.7071 N 0 0 0 0 0 0 2.5060 1.3195 -0.4194 C 0 0 0 0 0 0 1.3765 1.9638 -0.1324 N 0 0 0 0 0 0 1.6781 3.2610 0.1160 N 0 0 0 0 0 0 2.9993 3.2803 -0.0696 C 0 0 0 0 0 0 3.5827 2.0863 -0.4024 N 0 0 0 0 0 0 -1.5681 3.9595 0.7569 H 0 0 0 0 0 0 -3.1872 4.1399 0.0964 H 0 0 0 0 0 0 -2.7331 2.6458 0.9059 H 0 0 0 0 0 0 -3.3230 3.8544 -2.4089 H 0 0 0 0 0 0 -2.1210 2.6137 -4.4241 H 0 0 0 0 0 0 -1.6602 -2.3750 1.2005 H 0 0 0 0 0 0 -2.6863 -1.4318 2.5333 H 0 0 0 0 0 0 -3.7850 -0.1475 2.0438 H 0 0 0 0 0 0 -3.4978 -1.4945 0.9489 H 0 0 0 0 0 0 0.3162 -2.5182 -1.4115 H 0 0 0 0 0 0 2.1051 -2.3622 -1.7893 H 0 0 0 0 0 0 3.3121 -0.4651 -1.0077 H 0 0 0 0 0 0 3.5689 4.1910 0.0465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC02482877 > 7_R_18_6_9_8 > 25.3754 > 7.34289e-05 > 1 > 7_R_18_6_9_8 > 7_R_18_6_9_8 > ZINC02482877-1402 $$$$ ZINC02484772 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.2024 1.5564 0.2712 C 0 0 0 0 0 0 -0.0388 0.9119 0.4109 C 0 0 0 0 0 0 -1.2265 1.6684 0.4008 C 0 0 0 0 0 0 -1.1979 3.0770 0.2536 C 0 0 0 0 0 0 0.0545 3.7083 0.1170 C 0 0 0 0 0 0 1.2484 2.9545 0.1268 C 0 0 0 0 0 0 0.1298 5.2167 0.0094 C 0 0 0 0 0 0 -1.1019 5.9476 -0.6232 C 0 0 0 0 0 0 -1.0400 7.4133 -0.0765 C 0 0 0 0 0 0 0.1718 8.2105 -0.5929 C 0 0 0 0 0 0 0.1944 8.2392 -2.1271 C 0 0 0 0 0 0 0.2039 6.8188 -2.7087 C 0 0 0 0 0 0 -0.9647 5.9673 -2.1731 C 0 0 0 0 0 0 -2.4354 5.2312 -0.2599 C 0 0 0 0 0 0 -2.4306 3.8879 0.1978 C 0 0 0 0 0 0 -3.5653 3.2524 0.5494 N 0 0 0 0 0 0 -4.6934 3.9199 0.4117 C 0 0 0 0 0 0 -4.8522 5.1385 -0.0738 N 0 0 0 0 0 0 -3.7345 5.7799 -0.4183 C 0 0 0 0 0 0 -3.9903 6.9634 -0.9761 N 0 0 0 0 0 0 -6.2005 3.0555 0.8919 S 0 0 0 0 0 0 2.1165 0.9804 0.2799 H 0 0 0 0 0 0 -0.0842 -0.1616 0.5240 H 0 0 0 0 0 0 -2.1737 1.1584 0.5016 H 0 0 0 0 0 0 2.2058 3.4463 0.0315 H 0 0 0 0 0 0 0.2385 5.5393 1.0459 H 0 0 0 0 0 0 1.0659 5.4985 -0.4687 H 0 0 0 0 0 0 -1.9024 8.0060 -0.3577 H 0 0 0 0 0 0 -1.0475 7.4134 1.0146 H 0 0 0 0 0 0 1.1034 7.7927 -0.2110 H 0 0 0 0 0 0 0.1264 9.2308 -0.2099 H 0 0 0 0 0 0 1.0684 8.7902 -2.4772 H 0 0 0 0 0 0 -0.6771 8.7812 -2.4971 H 0 0 0 0 0 0 1.1578 6.3380 -2.4936 H 0 0 0 0 0 0 0.1452 6.8702 -3.7966 H 0 0 0 0 0 0 -0.8708 4.9467 -2.5483 H 0 0 0 0 0 0 -1.8797 6.3564 -2.6187 H 0 0 0 0 0 0 -3.2701 7.4383 -1.4948 H 0 0 0 0 0 0 -4.9473 7.1707 -1.2122 H 0 0 0 0 0 0 -6.9981 4.0831 0.5959 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 2 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 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02484772 > -68.101 > 8.11782e-05 > 1 > ZINC02484772-1403 $$$$ ZINC02490261 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.2981 11.8637 -0.2304 C 0 0 0 0 0 0 -0.8821 10.4086 -0.1691 C 0 0 0 0 0 0 -1.8553 9.3973 -0.0607 C 0 0 0 0 0 0 -1.4661 8.0462 -0.0085 C 0 0 0 0 0 0 -0.0988 7.6870 -0.0551 C 0 0 0 0 0 0 0.8768 8.7058 -0.1792 C 0 0 0 0 0 0 0.4806 10.0589 -0.2324 C 0 0 0 0 0 0 2.3566 8.3656 -0.2528 C 0 0 0 0 0 0 0.3075 6.3990 -0.0243 N 0 0 0 0 0 0 -0.4598 5.2518 0.1882 C 0 0 0 0 0 0 -0.5421 4.1274 -0.5715 C 0 0 0 0 0 0 -1.4867 3.1913 0.0834 C 0 0 0 0 0 0 -1.8376 2.0702 -0.2893 O 0 0 0 0 0 0 -1.9203 3.8606 1.3160 C 0 0 0 0 0 0 -1.2893 5.0980 1.3857 C 0 0 0 0 0 0 -1.4810 5.9412 2.4970 C 0 0 0 0 0 0 -2.3524 5.5092 3.5225 C 0 0 0 0 0 0 -3.0043 4.2547 3.4367 C 0 0 0 0 0 0 -2.7885 3.4090 2.3256 C 0 0 0 0 0 0 0.1922 3.9473 -1.8042 N 0 3 0 0 0 0 1.2465 4.5613 -1.9667 O 0 0 0 0 0 0 -0.2577 3.1880 -2.6551 O 0 5 0 0 0 0 -1.4142 12.1782 -1.2678 H 0 0 0 0 0 0 -2.2461 12.0218 0.2847 H 0 0 0 0 0 0 -0.5501 12.5020 0.2408 H 0 0 0 0 0 0 -2.9048 9.6508 -0.0223 H 0 0 0 0 0 0 -2.2371 7.2942 0.0608 H 0 0 0 0 0 0 1.2261 10.8356 -0.3247 H 0 0 0 0 0 0 2.5713 7.7951 -1.1569 H 0 0 0 0 0 0 2.9730 9.2646 -0.2689 H 0 0 0 0 0 0 2.6546 7.7727 0.6125 H 0 0 0 0 0 0 1.1502 6.2475 -0.5694 H 0 0 0 0 0 0 -0.9752 6.8938 2.5657 H 0 0 0 0 0 0 -2.5191 6.1417 4.3826 H 0 0 0 0 0 0 -3.6650 3.9378 4.2313 H 0 0 0 0 0 0 -3.2675 2.4424 2.2524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02490261 > 61.0023 > 5.63903e-05 > 1 > ZINC02490261-1404 $$$$ ZINC02490270 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.8490 -0.7191 0.6651 C 0 0 0 0 0 0 2.5065 -0.0278 0.5085 C 0 0 0 0 0 0 1.3227 -0.7897 0.5825 C 0 0 0 0 0 0 0.0663 -0.1723 0.4414 C 0 0 0 0 0 0 -0.0242 1.2192 0.2149 C 0 0 0 0 0 0 1.1607 1.9800 0.1535 C 0 0 0 0 0 0 2.4245 1.3682 0.2945 C 0 0 0 0 0 0 3.6786 2.2211 0.2151 C 0 0 0 0 0 0 -1.2031 1.8643 0.0881 N 0 0 0 0 0 0 -2.4816 1.3100 -0.0099 C 0 0 0 0 0 0 -3.5925 1.5876 0.7234 C 0 0 0 0 0 0 -4.7016 0.7374 0.2286 C 0 0 0 0 0 0 -5.8655 0.6846 0.6302 O 0 0 0 0 0 0 -4.1425 -0.0380 -0.8855 C 0 0 0 0 0 0 -2.8068 0.3180 -1.0380 C 0 0 0 0 0 0 -2.0293 -0.2364 -2.0729 C 0 0 0 0 0 0 -2.6336 -1.1829 -2.9311 C 0 0 0 0 0 0 -3.9900 -1.5525 -2.7592 C 0 0 0 0 0 0 -4.7654 -0.9747 -1.7291 C 0 0 0 0 0 0 -3.6136 2.5547 1.7981 N 0 3 0 0 0 0 -2.8021 3.4798 1.7851 O 0 0 0 0 0 0 -4.4392 2.4244 2.6951 O 0 5 0 0 0 0 4.4590 -0.5762 -0.2270 H 0 0 0 0 0 0 4.3881 -0.3166 1.5230 H 0 0 0 0 0 0 3.7299 -1.7918 0.8195 H 0 0 0 0 0 0 1.3691 -1.8555 0.7524 H 0 0 0 0 0 0 -0.8201 -0.7837 0.5159 H 0 0 0 0 0 0 1.1031 3.0461 -0.0114 H 0 0 0 0 0 0 4.3143 1.8901 -0.6064 H 0 0 0 0 0 0 3.4384 3.2714 0.0485 H 0 0 0 0 0 0 4.2465 2.1523 1.1431 H 0 0 0 0 0 0 -1.1816 2.8051 0.4704 H 0 0 0 0 0 0 -0.9971 0.0536 -2.2096 H 0 0 0 0 0 0 -2.0549 -1.6255 -3.7292 H 0 0 0 0 0 0 -4.4380 -2.2753 -3.4264 H 0 0 0 0 0 0 -5.8059 -1.2357 -1.5938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02490270 > 64.8928 > 5.48296e-05 > 1 > ZINC02490270-1405 $$$$ ZINC02496572 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3162 6.5954 -2.9166 C 0 0 0 0 0 0 -2.4335 5.8278 -2.2607 C 0 0 0 0 0 0 -2.5081 5.5150 -0.7752 C 0 0 0 0 0 0 -2.6606 4.0547 -0.5203 N 0 0 0 0 0 0 -1.5066 3.3173 -0.4684 C 0 0 0 0 0 0 -0.4099 3.8541 -0.6630 O 0 0 0 0 0 0 -1.6087 1.8766 -0.1652 C 0 0 0 0 0 0 -0.4602 1.1532 -0.0475 C 0 0 0 0 0 0 -0.2000 -0.2546 0.3159 C 0 0 0 0 0 0 -0.8855 -1.0599 1.1891 C 0 0 0 0 0 0 -0.2710 -2.3029 1.2008 N 0 0 0 0 0 0 -0.5972 -3.0778 1.7582 H 0 0 0 0 0 0 0.8137 -2.3281 0.3450 C 0 0 0 0 0 0 0.8810 -1.0262 -0.2337 C 0 0 0 0 0 0 1.9204 -0.7820 -1.1623 C 0 0 0 0 0 0 2.8500 -1.7886 -1.4977 C 0 0 0 0 0 0 2.7589 -3.0653 -0.9099 C 0 0 0 0 0 0 1.7352 -3.3379 0.0167 C 0 0 0 0 0 0 -2.9658 1.3242 -0.0605 C 0 0 0 0 0 0 -3.2583 0.1433 0.1068 O 0 0 0 0 0 0 -3.9745 2.1910 -0.1642 N 0 0 0 0 0 0 -3.9242 3.5221 -0.3784 C 0 0 0 0 0 0 -5.3953 4.3125 -0.4464 S 0 0 0 0 0 0 -4.1597 7.0408 -2.4081 H 0 0 0 0 0 0 -3.2099 6.7887 -3.9741 H 0 0 0 0 0 0 -1.6016 5.3987 -2.8028 H 0 0 0 0 0 0 -3.2865 6.1179 -0.3073 H 0 0 0 0 0 0 -1.6030 5.9098 -0.3093 H 0 0 0 0 0 0 0.4695 1.6911 -0.1732 H 0 0 0 0 0 0 -1.7536 -0.8603 1.8022 H 0 0 0 0 0 0 1.9989 0.1921 -1.6200 H 0 0 0 0 0 0 3.6365 -1.5800 -2.2099 H 0 0 0 0 0 0 3.4738 -3.8334 -1.1709 H 0 0 0 0 0 0 1.6610 -4.3147 0.4692 H 0 0 0 0 0 0 -4.8981 1.7954 -0.0821 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC02496572 > -4.15864 > 5.18389e-05 > 1 > ZINC02496572-1406 $$$$ ZINC02502234 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.6922 -2.3177 0.0390 C 0 0 0 0 0 0 0.6470 -2.7525 0.0012 C 0 0 0 0 0 0 1.6889 -1.8068 -0.0379 C 0 0 0 0 0 0 1.3765 -0.4360 -0.0395 C 0 0 0 0 0 0 0.0313 0.0338 -0.0044 C 0 0 0 0 0 0 -0.9939 -0.9397 0.0364 C 0 0 0 0 0 0 0.0577 1.4721 -0.0175 C 0 0 0 0 0 0 1.3786 1.8397 -0.0537 C 0 0 0 0 0 0 2.1628 0.6973 -0.0689 N 0 0 0 0 0 0 3.1710 0.7124 -0.0943 H 0 0 0 0 0 0 -1.1222 2.3914 0.0103 C 0 0 0 0 0 0 -1.6906 2.5432 1.4308 C 0 0 0 0 0 0 -2.8834 3.3950 1.4477 N 0 0 0 0 0 0 -4.1326 2.9410 1.2874 C 0 0 0 0 0 0 -4.4529 1.7762 1.0543 O 0 0 0 0 0 0 -5.1661 4.0540 1.4766 C 0 0 1 0 0 0 -5.8569 4.0715 0.6332 H 0 0 0 0 0 0 -5.9343 3.7996 2.8024 C 0 0 0 0 0 0 -6.4125 5.0806 3.4943 C 0 0 0 0 0 0 -5.2276 6.0187 3.7384 C 0 0 0 0 0 0 -4.6363 6.4722 2.3996 C 0 0 0 0 0 0 -4.2588 5.3069 1.4527 C 0 0 1 0 0 0 -4.2580 5.7094 0.4386 H 0 0 0 0 0 0 -2.8612 4.7199 1.6236 C 0 0 0 0 0 0 -1.8649 5.4083 1.8423 O 0 0 0 0 0 0 -1.4935 -3.0430 0.0712 H 0 0 0 0 0 0 0.8726 -3.8099 0.0036 H 0 0 0 0 0 0 2.7166 -2.1343 -0.0652 H 0 0 0 0 0 0 -2.0232 -0.6136 0.0687 H 0 0 0 0 0 0 1.8189 2.8278 -0.0683 H 0 0 0 0 0 0 -0.8434 3.3700 -0.3827 H 0 0 0 0 0 0 -1.8952 2.0070 -0.6568 H 0 0 0 0 0 0 -1.9375 1.5607 1.8385 H 0 0 0 0 0 0 -0.9273 2.9543 2.0943 H 0 0 0 0 0 0 -6.7870 3.1483 2.6046 H 0 0 0 0 0 0 -5.3104 3.2505 3.5115 H 0 0 0 0 0 0 -7.1713 5.5782 2.8884 H 0 0 0 0 0 0 -6.8898 4.8301 4.4428 H 0 0 0 0 0 0 -5.5526 6.8890 4.3104 H 0 0 0 0 0 0 -4.4662 5.5208 4.3411 H 0 0 0 0 0 0 -5.3660 7.1061 1.8943 H 0 0 0 0 0 0 -3.7708 7.1129 2.5784 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 9 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 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 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 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC02502234 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 22.6497 > 0.000131183 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC02502234-1407 $$$$ ZINC02502582 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4246 1.6512 -0.5369 C 0 0 0 0 0 0 -0.0325 1.3164 -0.2035 C 0 0 0 0 0 0 -0.9803 1.7425 -1.3343 C 0 0 0 0 0 0 -0.0926 -0.0992 -0.0425 O 0 0 0 0 0 0 -1.1142 -0.6431 0.7054 C 0 0 0 0 0 0 -1.2014 -1.9917 0.8102 C 0 0 0 0 0 0 -0.0979 -2.8593 0.1896 C 0 0 1 0 0 0 0.8479 -2.3228 0.2755 H 0 0 0 0 0 0 0.0709 -4.0815 0.9649 N 0 0 0 0 0 0 -0.7307 -4.5640 1.9138 C 0 0 0 0 0 0 -0.3217 -5.7072 2.4342 N 0 0 0 0 0 0 0.8301 -5.8813 1.7124 C 0 0 0 0 0 0 1.1147 -4.9313 0.8192 N 0 0 0 0 0 0 -1.8850 -3.8650 2.2397 N 0 0 0 0 0 0 -2.2364 -2.6830 1.6007 C 0 0 0 0 0 0 -3.5185 -2.2729 1.6510 C 0 0 0 0 0 0 -0.3577 -3.1663 -1.2825 C 0 0 0 0 0 0 -1.4461 -3.9805 -1.6701 C 0 0 0 0 0 0 -1.6831 -4.2471 -3.0328 C 0 0 0 0 0 0 -0.8364 -3.6975 -4.0151 C 0 0 0 0 0 0 0.2453 -2.8811 -3.6355 C 0 0 0 0 0 0 0.4835 -2.6163 -2.2741 C 0 0 0 0 0 0 1.0544 -2.3482 -4.5808 F 0 0 0 0 0 0 -1.9608 0.1893 1.3330 O 0 0 0 0 0 0 1.7462 1.1471 -1.4487 H 0 0 0 0 0 0 1.5611 2.7234 -0.6787 H 0 0 0 0 0 0 2.0880 1.3352 0.2684 H 0 0 0 0 0 0 -0.2826 1.8434 0.7186 H 0 0 0 0 0 0 -2.0160 1.5071 -1.0902 H 0 0 0 0 0 0 -0.9205 2.8157 -1.5143 H 0 0 0 0 0 0 -0.7359 1.2301 -2.2651 H 0 0 0 0 0 0 1.4788 -6.7343 1.8511 H 0 0 0 0 0 0 -2.5078 -4.3176 2.8914 H 0 0 0 0 0 0 -3.8746 -1.4108 1.1043 H 0 0 0 0 0 0 -4.2629 -2.8247 2.2081 H 0 0 0 0 0 0 -2.1021 -4.4025 -0.9218 H 0 0 0 0 0 0 -2.5141 -4.8721 -3.3252 H 0 0 0 0 0 0 -1.0132 -3.8973 -5.0614 H 0 0 0 0 0 0 1.3132 -1.9826 -1.9972 H 0 0 0 0 0 0 -2.5407 -0.3531 1.8475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 7 17 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 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 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02502582 > 7_S_9_6_17_8 > 21.6296 > 7.12507e-05 > 1 > 7_S_9_6_17_8 > 7_S_9_6_17_8 > ZINC02502582-1408 $$$$ ZINC02504446 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.8247 1.6890 2.3431 C 0 0 0 0 0 0 1.3431 2.7271 1.3112 C 0 0 0 0 0 0 1.2202 2.0693 -0.0900 C 0 0 0 0 0 0 -0.0906 1.3078 -0.2629 C 0 0 0 0 0 0 -0.1271 0.1238 -0.5936 O 0 0 0 0 0 0 -1.3554 2.1245 -0.0007 C 0 0 1 0 0 0 -2.1913 1.4347 0.0931 H 0 0 0 0 0 0 -1.1929 3.0239 1.2318 C 0 0 0 0 0 0 0.0061 3.2944 1.7892 C 0 0 0 0 0 0 -2.3566 3.5989 1.7317 N 0 0 0 0 0 0 -3.5663 3.0175 1.8759 C 0 0 0 0 0 0 -3.7146 1.6454 2.1789 C 0 0 0 0 0 0 -4.9981 1.1005 2.3818 C 0 0 0 0 0 0 -6.1374 1.9248 2.2949 C 0 0 0 0 0 0 -5.9938 3.2948 2.0012 C 0 0 0 0 0 0 -4.7121 3.8350 1.7893 C 0 0 0 0 0 0 -4.5651 5.1497 1.4618 O 0 0 0 0 0 0 -1.7193 3.2873 -1.5772 Br 0 0 0 0 0 0 2.3725 3.8685 1.2297 C 0 0 0 0 0 0 2.7870 1.2613 2.0584 H 0 0 0 0 0 0 1.9462 2.1332 3.3320 H 0 0 0 0 0 0 1.1194 0.8627 2.4429 H 0 0 0 0 0 0 2.0600 1.4033 -0.2884 H 0 0 0 0 0 0 1.2402 2.8356 -0.8653 H 0 0 0 0 0 0 0.0588 3.9485 2.6486 H 0 0 0 0 0 0 -2.2425 4.3874 2.3552 H 0 0 0 0 0 0 -2.8493 1.0071 2.2817 H 0 0 0 0 0 0 -5.1079 0.0510 2.6150 H 0 0 0 0 0 0 -7.1218 1.5083 2.4533 H 0 0 0 0 0 0 -6.8653 3.9288 1.9269 H 0 0 0 0 0 0 -3.7385 5.2632 1.0126 H 0 0 0 0 0 0 2.0536 4.6429 0.5305 H 0 0 0 0 0 0 2.5223 4.3460 2.1990 H 0 0 0 0 0 0 3.3440 3.5042 0.8927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02504446 > 6_R_18_4_8_7 > 20.1972 > 6.96712e-05 > 1 > 6_R_18_4_8_7 > 6_R_18_4_8_7 > ZINC02504446-1409 $$$$ ZINC02506006 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3624 -0.4213 1.2701 C 0 0 0 0 0 0 -0.5630 1.0617 1.4409 C 0 0 0 0 0 0 0.1829 1.8144 2.3185 C 0 0 0 0 0 0 -0.2738 3.4907 2.2786 S 0 0 0 0 0 0 -1.4971 3.1832 1.0827 C 0 0 0 0 0 0 -1.5314 1.8483 0.7169 C 0 0 0 0 0 0 -2.4753 1.2696 -0.3017 C 0 0 0 0 0 0 -2.8802 0.1075 -0.2444 O 0 0 0 0 0 0 -2.7724 2.1206 -1.2947 N 0 0 0 0 0 0 -3.6534 1.9734 -2.3964 C 0 0 0 0 0 0 -4.0394 0.7196 -2.9272 C 0 0 0 0 0 0 -4.9034 0.6566 -4.0355 C 0 0 0 0 0 0 -5.3800 1.8419 -4.6232 C 0 0 0 0 0 0 -4.9902 3.0918 -4.1060 C 0 0 0 0 0 0 -4.1201 3.1684 -2.9896 C 0 0 0 0 0 0 -3.6943 4.3551 -2.4264 O 0 0 0 0 0 0 -4.1059 5.5725 -3.0298 C 0 0 0 0 0 0 -2.2633 4.2691 0.6616 N 0 0 0 0 0 0 1.2715 1.3592 3.2354 C 0 0 0 0 0 0 -1.2064 -0.9788 1.6772 H 0 0 0 0 0 0 0.5362 -0.7834 1.7678 H 0 0 0 0 0 0 -0.2704 -0.6901 0.2175 H 0 0 0 0 0 0 -2.4125 3.0574 -1.1463 H 0 0 0 0 0 0 -3.6785 -0.2056 -2.5037 H 0 0 0 0 0 0 -5.1971 -0.3036 -4.4345 H 0 0 0 0 0 0 -6.0436 1.7924 -5.4744 H 0 0 0 0 0 0 -5.3747 3.9784 -4.5854 H 0 0 0 0 0 0 -3.6669 6.4089 -2.4860 H 0 0 0 0 0 0 -3.7682 5.6393 -4.0649 H 0 0 0 0 0 0 -5.1899 5.6888 -2.9935 H 0 0 0 0 0 0 -2.0971 5.1555 1.1198 H 0 0 0 0 0 0 -3.2324 4.1603 0.3893 H 0 0 0 0 0 0 2.1216 0.9788 2.6690 H 0 0 0 0 0 0 1.6282 2.1767 3.8625 H 0 0 0 0 0 0 0.9178 0.5659 3.8942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02506006 > 22.6637 > 0.000143131 > 1 > ZINC02506006-1410 $$$$ ZINC02506009 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.7969 0.6043 5.6020 C 0 0 0 0 0 0 -4.8653 1.2958 4.2353 C 0 0 0 0 0 0 -4.8504 2.8024 4.3536 C 0 0 0 0 0 0 -5.9884 3.5579 4.1787 C 0 0 0 0 0 0 -5.6880 5.2523 4.4301 S 0 0 0 0 0 0 -4.0158 4.9536 4.7901 C 0 0 0 0 0 0 -3.7021 3.6129 4.6922 C 0 0 0 0 0 0 -2.3236 3.0825 4.9508 C 0 0 0 0 0 0 -1.6723 3.4031 5.9456 O 0 0 0 0 0 0 -1.8729 2.2826 3.9729 N 0 0 0 0 0 0 -0.6780 1.5253 3.8693 C 0 0 0 0 0 0 0.4398 1.6796 4.7241 C 0 0 0 0 0 0 1.5862 0.8859 4.5383 C 0 0 0 0 0 0 1.6256 -0.0608 3.4994 C 0 0 0 0 0 0 0.5194 -0.2139 2.6427 C 0 0 0 0 0 0 -0.6417 0.5797 2.8194 C 0 0 0 0 0 0 -1.7662 0.4878 2.0217 O 0 0 0 0 0 0 -1.7539 -0.4429 0.9491 C 0 0 0 0 0 0 -3.2136 6.0422 5.1111 N 0 0 0 0 0 0 -7.3670 3.0938 3.8345 C 0 0 0 0 0 0 -4.8292 -0.4797 5.4922 H 0 0 0 0 0 0 -3.8785 0.8543 6.1337 H 0 0 0 0 0 0 -5.6362 0.9007 6.2320 H 0 0 0 0 0 0 -5.7669 0.9578 3.7250 H 0 0 0 0 0 0 -4.0535 0.9389 3.6038 H 0 0 0 0 0 0 -2.5166 2.1380 3.2106 H 0 0 0 0 0 0 0.4468 2.4026 5.5254 H 0 0 0 0 0 0 2.4361 1.0077 5.1943 H 0 0 0 0 0 0 2.5073 -0.6691 3.3580 H 0 0 0 0 0 0 0.5888 -0.9492 1.8563 H 0 0 0 0 0 0 -1.6380 -1.4658 1.3099 H 0 0 0 0 0 0 -0.9605 -0.2183 0.2348 H 0 0 0 0 0 0 -2.7023 -0.3884 0.4146 H 0 0 0 0 0 0 -2.3367 5.8742 5.5902 H 0 0 0 0 0 0 -3.6242 6.9398 5.3236 H 0 0 0 0 0 0 -8.0776 3.9206 3.8513 H 0 0 0 0 0 0 -7.3916 2.6550 2.8371 H 0 0 0 0 0 0 -7.7142 2.3451 4.5468 H 0 0 0 0 0 0 1 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 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 6 7 2 0 0 0 6 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 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 18 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02506009 > 23.6438 > 0.000100728 > 1 > ZINC02506009-1411 $$$$ ZINC02509821 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6879 0.5565 -1.3744 C 0 0 0 0 0 0 2.3950 1.1208 0.0322 C 0 0 0 0 0 0 3.2947 2.3456 0.2703 C 0 0 0 0 0 0 2.6720 0.0796 1.1372 C 0 0 0 0 0 0 1.0669 1.6495 0.1236 O 0 0 0 0 0 0 -0.0712 0.9161 -0.0338 C 0 0 0 0 0 0 -0.0900 -0.2952 -0.2476 O 0 0 0 0 0 0 -1.1904 1.7466 0.0999 N 0 0 0 0 0 0 -1.1214 3.1745 0.4189 C 0 0 0 0 0 0 -2.5709 3.6233 0.6133 C 0 0 0 0 0 0 -3.3790 2.6358 -0.2196 C 0 0 0 0 0 0 -2.5783 1.3304 -0.1418 C 0 0 1 0 0 0 -2.8798 0.7911 0.7578 H 0 0 0 0 0 0 -2.8271 0.4235 -1.3444 C 0 0 0 0 0 0 -2.2698 0.7310 -2.6052 C 0 0 0 0 0 0 -2.5129 -0.1020 -3.7142 C 0 0 0 0 0 0 -3.3193 -1.2476 -3.5715 C 0 0 0 0 0 0 -3.8855 -1.5543 -2.3190 C 0 0 0 0 0 0 -3.6415 -0.7205 -1.2105 C 0 0 0 0 0 0 -3.5487 -2.0426 -4.6249 N 0 0 0 0 0 0 2.4666 1.2900 -2.1501 H 0 0 0 0 0 0 3.7366 0.2761 -1.4752 H 0 0 0 0 0 0 2.1000 -0.3361 -1.5898 H 0 0 0 0 0 0 3.1081 2.7909 1.2483 H 0 0 0 0 0 0 4.3514 2.0797 0.2265 H 0 0 0 0 0 0 3.1190 3.1187 -0.4787 H 0 0 0 0 0 0 2.0852 -0.8292 1.0021 H 0 0 0 0 0 0 3.7205 -0.2193 1.1418 H 0 0 0 0 0 0 2.4384 0.4777 2.1250 H 0 0 0 0 0 0 -0.5224 3.3660 1.3108 H 0 0 0 0 0 0 -0.6634 3.7029 -0.4188 H 0 0 0 0 0 0 -2.8477 3.5265 1.6642 H 0 0 0 0 0 0 -2.7363 4.6605 0.3195 H 0 0 0 0 0 0 -4.4090 2.5213 0.1199 H 0 0 0 0 0 0 -3.4121 2.9937 -1.2498 H 0 0 0 0 0 0 -1.6521 1.6086 -2.7239 H 0 0 0 0 0 0 -2.0764 0.1493 -4.6693 H 0 0 0 0 0 0 -4.5096 -2.4269 -2.1956 H 0 0 0 0 0 0 -4.0804 -0.9677 -0.2554 H 0 0 0 0 0 0 -3.9480 -2.9580 -4.4800 H 0 0 0 0 0 0 -2.9865 -1.9423 -5.4568 H 0 0 0 0 0 0 1 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 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 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 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 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 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC02509821 > 12_S_8_14_11_13 > 9.57765 > 4.18391e-05 > 1 > 12_S_8_14_11_13 > 12_S_8_14_11_13 > ZINC02509821-1412 $$$$ ZINC02510611 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.7704 1.0192 -4.3179 C 0 0 0 0 0 0 0.0109 -0.3249 -4.3445 C 0 0 0 0 0 0 0.9918 -1.4549 -3.9886 C 0 0 0 0 0 0 -0.6006 -0.6126 -5.7319 C 0 0 0 0 0 0 -0.9743 -0.3834 -3.3074 O 0 0 0 0 0 0 -2.0315 0.4587 -3.2159 C 0 0 0 0 0 0 -2.3594 1.3361 -4.0177 O 0 0 0 0 0 0 -2.5635 0.2586 -2.0040 N 0 0 0 0 0 0 -3.3879 1.2255 -1.3112 C 0 0 1 0 0 0 -3.6671 2.1229 -1.8613 H 0 0 0 0 0 0 -3.8377 -0.1004 -1.7908 C 0 0 0 0 0 0 -4.8125 -0.3004 -2.5152 O 0 0 0 0 0 0 -3.0535 1.3344 0.1729 C 0 0 0 0 0 0 -1.5857 1.5393 0.4308 C 0 0 0 0 0 0 -0.8677 0.8872 1.3732 C 0 0 0 0 0 0 0.4498 1.2941 1.3176 N 0 0 0 0 0 0 1.1618 0.9311 1.9354 H 0 0 0 0 0 0 0.6567 2.2235 0.3211 C 0 0 0 0 0 0 -0.6341 2.4106 -0.2619 C 0 0 0 0 0 0 -0.7208 3.3316 -1.3344 C 0 0 0 0 0 0 0.4153 4.0219 -1.8040 C 0 0 0 0 0 0 1.6729 3.8119 -1.2062 C 0 0 0 0 0 0 1.7966 2.9083 -0.1352 C 0 0 0 0 0 0 1.1717 1.2273 -3.3250 H 0 0 0 0 0 0 1.6060 1.0146 -5.0180 H 0 0 0 0 0 0 0.1298 1.8576 -4.5921 H 0 0 0 0 0 0 0.4915 -2.4239 -3.9725 H 0 0 0 0 0 0 1.8080 -1.5175 -4.7089 H 0 0 0 0 0 0 1.4332 -1.2995 -3.0033 H 0 0 0 0 0 0 -1.2820 0.1759 -6.0519 H 0 0 0 0 0 0 0.1744 -0.6905 -6.4948 H 0 0 0 0 0 0 -1.1591 -1.5490 -5.7323 H 0 0 0 0 0 0 -3.3917 0.4459 0.7090 H 0 0 0 0 0 0 -3.6033 2.1783 0.5893 H 0 0 0 0 0 0 -1.2795 0.1560 2.0547 H 0 0 0 0 0 0 -1.6734 3.5030 -1.8125 H 0 0 0 0 0 0 0.3186 4.7135 -2.6286 H 0 0 0 0 0 0 2.5404 4.3435 -1.5690 H 0 0 0 0 0 0 2.7581 2.7433 0.3274 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 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 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 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 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 39 1 0 0 0 M END > ZINC02510611 > 9_R_8_11_13_10 > 35.7188 > 0.000114891 > 1 > 9_R_8_11_13_10 > 9_R_8_11_13_10 > ZINC02510611-1413 $$$$ ZINC02512657 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6835 3.8733 -2.0563 C 0 0 0 0 0 0 3.7092 5.3056 -2.5674 C 0 0 0 0 0 0 4.7649 5.7157 -3.4086 C 0 0 0 0 0 0 4.8168 7.0330 -3.8974 C 0 0 0 0 0 0 3.8083 7.9499 -3.5501 C 0 0 0 0 0 0 2.7511 7.5492 -2.7123 C 0 0 0 0 0 0 2.6950 6.2275 -2.2069 C 0 0 0 0 0 0 1.6491 5.7558 -1.3689 N 0 0 0 0 0 0 0.6999 6.4108 -0.6755 C 0 0 0 0 0 0 0.5816 7.6358 -0.6763 O 0 0 0 0 0 0 -0.2748 5.5316 0.1702 C 0 0 0 0 0 0 -0.4182 6.0904 1.6076 C 0 0 0 0 0 0 -1.5183 7.1627 1.5912 C 0 0 0 0 0 0 -2.3198 6.9359 0.3058 C 0 0 0 0 0 0 -1.7262 5.6804 -0.3451 C 0 0 0 0 0 0 0.2067 4.0625 0.1679 C 0 0 0 0 0 0 -0.2510 3.1482 -0.8125 C 0 0 0 0 0 0 0.2305 1.8255 -0.8422 C 0 0 0 0 0 0 1.1793 1.3984 0.1043 C 0 0 0 0 0 0 1.6473 2.2969 1.0802 C 0 0 0 0 0 0 1.1663 3.6196 1.1103 C 0 0 0 0 0 0 5.8454 7.4096 -4.7083 O 0 0 0 0 0 0 2.7847 3.3593 -2.3985 H 0 0 0 0 0 0 4.5460 3.3085 -2.4110 H 0 0 0 0 0 0 3.7000 3.8555 -0.9660 H 0 0 0 0 0 0 5.5445 5.0211 -3.6856 H 0 0 0 0 0 0 3.8296 8.9639 -3.9202 H 0 0 0 0 0 0 1.9902 8.2772 -2.4776 H 0 0 0 0 0 0 1.6321 4.7585 -1.2095 H 0 0 0 0 0 0 -0.7418 5.2929 2.2779 H 0 0 0 0 0 0 0.5201 6.4787 2.0070 H 0 0 0 0 0 0 -1.0757 8.1602 1.5790 H 0 0 0 0 0 0 -2.1474 7.0980 2.4797 H 0 0 0 0 0 0 -2.1960 7.7935 -0.3577 H 0 0 0 0 0 0 -3.3877 6.8268 0.4986 H 0 0 0 0 0 0 -1.7908 5.7171 -1.4337 H 0 0 0 0 0 0 -2.3189 4.8252 -0.0174 H 0 0 0 0 0 0 -0.9694 3.4525 -1.5601 H 0 0 0 0 0 0 -0.1290 1.1370 -1.5937 H 0 0 0 0 0 0 1.5470 0.3824 0.0826 H 0 0 0 0 0 0 2.3777 1.9715 1.8073 H 0 0 0 0 0 0 1.5521 4.2946 1.8610 H 0 0 0 0 0 0 5.8018 8.3140 -4.9770 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 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 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 16 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 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 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC02512657 > 27.5585 > 0.000139063 > 1 > ZINC02512657-1414 $$$$ ZINC02518248 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.9498 -1.4150 -0.3644 C 0 0 0 0 0 0 -3.0264 -0.9961 -1.3419 C 0 0 0 0 0 0 -1.7803 -0.4667 -0.9526 C 0 0 0 0 0 0 -1.4552 -0.3494 0.4154 C 0 0 0 0 0 0 -2.3798 -0.7764 1.3913 C 0 0 0 0 0 0 -3.6261 -1.3060 1.0020 C 0 0 0 0 0 0 -0.1074 0.2048 0.8357 C 0 0 0 0 0 0 0.2188 1.3953 0.1374 O 0 0 0 0 0 0 1.3725 2.0036 0.4031 C 0 0 0 0 0 0 2.2018 1.6216 1.2262 O 0 0 0 0 0 0 1.4597 3.1303 -0.3873 N 0 0 0 0 0 0 2.6039 4.0418 -0.4027 C 0 0 1 0 0 0 3.4785 3.5154 -0.0132 H 0 0 0 0 0 0 2.9154 4.4428 -1.8585 C 0 0 0 0 0 0 1.8113 5.3291 -2.4627 C 0 0 0 0 0 0 1.5532 6.5677 -1.5908 C 0 0 0 0 0 0 1.2446 6.1791 -0.1346 C 0 0 0 0 0 0 2.3634 5.3022 0.4705 C 0 0 1 0 0 0 3.2863 5.8846 0.4391 H 0 0 0 0 0 0 2.1058 4.9671 1.9541 C 0 0 0 0 0 0 2.1472 6.1426 2.7410 O 0 0 0 0 0 0 -4.9057 -1.8213 -0.6628 H 0 0 0 0 0 0 -3.2734 -1.0815 -2.3904 H 0 0 0 0 0 0 -1.0732 -0.1476 -1.7049 H 0 0 0 0 0 0 -2.1372 -0.6978 2.4413 H 0 0 0 0 0 0 -4.3337 -1.6296 1.7517 H 0 0 0 0 0 0 0.6559 -0.5521 0.6491 H 0 0 0 0 0 0 -0.1130 0.4018 1.9089 H 0 0 0 0 0 0 0.6765 3.3061 -0.9963 H 0 0 0 0 0 0 3.8622 4.9844 -1.8852 H 0 0 0 0 0 0 3.0624 3.5537 -2.4734 H 0 0 0 0 0 0 2.0952 5.6384 -3.4692 H 0 0 0 0 0 0 0.8894 4.7568 -2.5695 H 0 0 0 0 0 0 2.4283 7.2189 -1.6134 H 0 0 0 0 0 0 0.7282 7.1498 -2.0032 H 0 0 0 0 0 0 1.1226 7.0854 0.4599 H 0 0 0 0 0 0 0.2907 5.6536 -0.0840 H 0 0 0 0 0 0 1.1384 4.4800 2.0819 H 0 0 0 0 0 0 2.8646 4.2734 2.3198 H 0 0 0 0 0 0 2.0180 5.9054 3.6473 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 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 18 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 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02518248 > 12_S_11_18_14_13 > 18_R_20_12_17_19 > -1.94041 > 7.53865e-05 > 1 > 12_S_11_18_14_13 > 18_R_20_12_17_19 > 12_S_11_18_14_13 > 18_R_20_12_17_19 > ZINC02518248-1415 $$$$ ZINC02518947 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.7752 3.0243 -0.5957 C 0 0 0 0 0 0 -0.8117 2.1276 -1.6804 C 0 0 0 0 0 0 0.1637 1.1186 -1.7944 C 0 0 0 0 0 0 1.1810 1.0057 -0.8220 C 0 0 0 0 0 0 1.2100 1.9012 0.2689 C 0 0 0 0 0 0 0.2332 2.9093 0.3798 C 0 0 0 0 0 0 2.2596 -0.0495 -0.9650 C 0 0 0 0 0 0 3.0823 0.1584 -2.1662 N 0 0 0 0 0 0 3.5650 1.2629 -2.7510 C 0 0 0 0 0 0 2.6813 2.7495 -1.6499 H 0 0 0 0 0 0 4.2886 0.8353 -3.7914 N 0 0 0 0 0 0 4.2274 -0.5374 -3.8258 N 0 0 0 0 0 0 3.5222 -0.9328 -2.8759 N 0 0 0 0 0 0 5.0737 1.5476 -4.8104 C 0 0 0 0 0 0 6.5579 1.6812 -4.4168 C 0 0 0 0 0 0 6.7602 2.5453 -3.1511 C 0 0 0 0 0 0 8.2480 2.6779 -2.7877 C 0 0 0 0 0 0 9.0598 3.2460 -3.9607 C 0 0 0 0 0 0 8.8666 2.3982 -5.2262 C 0 0 0 0 0 0 7.3780 2.2652 -5.5854 C 0 0 0 0 0 0 -1.5315 3.7922 -0.5036 H 0 0 0 0 0 0 -1.5977 2.2107 -2.4188 H 0 0 0 0 0 0 0.1149 0.4327 -2.6290 H 0 0 0 0 0 0 1.9707 1.8217 1.0339 H 0 0 0 0 0 0 0.2466 3.5901 1.2203 H 0 0 0 0 0 0 2.9086 -0.0401 -0.0886 H 0 0 0 0 0 0 1.7901 -1.0339 -0.9996 H 0 0 0 0 0 0 4.9914 1.0010 -5.7513 H 0 0 0 0 0 0 4.6314 2.5283 -4.9860 H 0 0 0 0 0 0 6.9459 0.6816 -4.2100 H 0 0 0 0 0 0 6.3430 3.5411 -3.3079 H 0 0 0 0 0 0 6.2330 2.1147 -2.2996 H 0 0 0 0 0 0 8.6495 1.7032 -2.5058 H 0 0 0 0 0 0 8.3654 3.3205 -1.9138 H 0 0 0 0 0 0 10.1182 3.2850 -3.6977 H 0 0 0 0 0 0 8.7567 4.2756 -4.1571 H 0 0 0 0 0 0 9.3009 1.4087 -5.0748 H 0 0 0 0 0 0 9.4126 2.8458 -6.0581 H 0 0 0 0 0 0 7.2799 1.6327 -6.4693 H 0 0 0 0 0 0 6.9879 3.2449 -5.8663 H 0 0 0 0 0 0 3.3599 2.5419 -2.3786 N 0 3 0 0 0 0 3.7867 3.3169 -2.8685 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 13 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 41 2 0 0 0 10 41 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 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC02518947 > 65.135 > 0.000104473 > 1 > ZINC02518947-1416 $$$$ ZINC02524319 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0246 -7.0980 0.0523 C 0 0 0 0 0 0 -0.5596 -6.4051 -1.0491 C 0 0 0 0 0 0 -0.5339 -4.9969 -1.0759 C 0 0 0 0 0 0 0.0234 -4.2592 -0.0068 C 0 0 0 0 0 0 0.5567 -4.9703 1.0924 C 0 0 0 0 0 0 0.5347 -6.3785 1.1242 C 0 0 0 0 0 0 0.0476 -2.7841 -0.0379 C 0 0 0 0 0 0 -0.2499 -2.0295 1.1190 C 0 0 0 0 0 0 -0.2270 -0.6214 1.0920 C 0 0 0 0 0 0 0.0944 0.0600 -0.0992 C 0 0 0 0 0 0 0.3920 -0.6819 -1.2588 C 0 0 0 0 0 0 0.3691 -2.0894 -1.2254 C 0 0 0 0 0 0 0.1276 1.5797 -0.1256 C 0 0 0 0 0 0 1.4724 2.1608 -0.0355 N 0 0 1 0 0 0 2.3375 1.7811 1.0774 C 0 0 0 0 0 0 3.6747 2.5255 0.8488 C 0 0 0 0 0 0 3.6470 3.1218 -0.4945 N 0 0 1 0 0 0 2.3795 2.4960 -1.4273 S 0 0 0 0 0 0 2.8184 1.2303 -2.0254 O 0 0 0 0 0 0 1.7346 3.5763 -2.1817 O 0 0 0 0 0 0 -0.0423 -8.1781 0.0742 H 0 0 0 0 0 0 -0.9915 -6.9524 -1.8744 H 0 0 0 0 0 0 -0.9559 -4.4791 -1.9249 H 0 0 0 0 0 0 0.9987 -4.4325 1.9181 H 0 0 0 0 0 0 0.9499 -6.9059 1.9706 H 0 0 0 0 0 0 -0.5087 -2.5350 2.0378 H 0 0 0 0 0 0 -0.4588 -0.0688 1.9906 H 0 0 0 0 0 0 0.6506 -0.1756 -2.1780 H 0 0 0 0 0 0 0.6154 -2.6383 -2.1226 H 0 0 0 0 0 0 -0.3446 1.9304 -1.0452 H 0 0 0 0 0 0 -0.4792 1.9718 0.6906 H 0 0 0 0 0 0 1.8774 2.0358 2.0322 H 0 0 0 0 0 0 2.5070 0.7030 1.0526 H 0 0 0 0 0 0 4.5165 1.8360 0.9242 H 0 0 0 0 0 0 3.8188 3.3117 1.5902 H 0 0 0 0 0 0 3.5582 4.1354 -0.4853 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 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 M END > ZINC02524319 > -20.7759 > 0.000114774 > 1 > 14_S_18_15_13 > 17_S_18_16_36 > 14_S_18_15_13 > 17_S_18_16_36 > ZINC02524319-1417 $$$$ ZINC02524786 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.2090 -5.6087 -2.4493 C 0 0 0 0 0 0 2.2242 -4.4504 -2.6784 C 0 0 0 0 0 0 1.4343 -4.1107 -1.3871 C 0 0 0 0 0 0 1.6978 -2.6997 -1.0924 N 0 0 0 0 0 0 2.5937 -2.2029 -1.9577 C 0 0 0 0 0 0 2.9493 -3.1508 -2.9107 C 0 0 0 0 0 0 3.8798 -2.8587 -3.9240 C 0 0 0 0 0 0 4.4559 -1.5714 -3.9528 C 0 0 0 0 0 0 4.1016 -0.6054 -2.9807 C 0 0 0 0 0 0 3.1651 -0.9166 -1.9704 C 0 0 0 0 0 0 5.3600 -1.2677 -4.9262 O 0 0 0 0 0 0 1.3336 -2.1133 0.1918 C 0 0 0 0 0 0 0.0823 -2.6998 0.8218 C 0 0 0 0 0 0 0.1625 -3.4234 2.0282 C 0 0 0 0 0 0 -1.0024 -3.9689 2.6037 C 0 0 0 0 0 0 -2.2623 -3.8003 1.9822 C 0 0 0 0 0 0 -2.3314 -3.0731 0.7707 C 0 0 0 0 0 0 -1.1677 -2.5267 0.1946 C 0 0 0 0 0 0 -3.4825 -4.3745 2.5861 N 0 3 0 0 0 0 -3.3706 -4.9980 3.6372 O 0 0 0 0 0 0 -4.5516 -4.2022 2.0090 O 0 5 0 0 0 0 1.2767 -4.7642 -3.8478 C 0 0 0 0 0 0 2.6828 -6.5343 -2.2153 H 0 0 0 0 0 0 3.8224 -5.7903 -3.3321 H 0 0 0 0 0 0 3.8835 -5.3922 -1.6200 H 0 0 0 0 0 0 1.7631 -4.7226 -0.5458 H 0 0 0 0 0 0 0.3644 -4.2807 -1.5145 H 0 0 0 0 0 0 4.1480 -3.6015 -4.6602 H 0 0 0 0 0 0 4.5422 0.3798 -3.0000 H 0 0 0 0 0 0 2.8966 -0.1773 -1.2320 H 0 0 0 0 0 0 5.6914 -0.3848 -4.8786 H 0 0 0 0 0 0 1.1709 -1.0424 0.0652 H 0 0 0 0 0 0 2.1758 -2.2199 0.8769 H 0 0 0 0 0 0 1.1173 -3.5661 2.5137 H 0 0 0 0 0 0 -0.9269 -4.5226 3.5286 H 0 0 0 0 0 0 -3.2823 -2.9342 0.2766 H 0 0 0 0 0 0 -1.2282 -1.9799 -0.7361 H 0 0 0 0 0 0 0.5674 -3.9507 -4.0057 H 0 0 0 0 0 0 1.8266 -4.9056 -4.7784 H 0 0 0 0 0 0 0.7025 -5.6716 -3.6598 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 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 1 0 0 0 4 12 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 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 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02524786 > 14.2364 > 5.47377e-05 > 1 > ZINC02524786-1418 $$$$ ZINC02527121 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3103 1.1743 -2.7992 C 0 0 0 0 0 0 2.2446 1.4084 -1.2749 C 0 0 0 0 0 0 2.9977 2.7080 -0.9420 C 0 0 0 0 0 0 2.8900 0.2467 -0.4896 C 0 0 0 0 0 0 0.9033 1.6645 -0.8355 O 0 0 0 0 0 0 -0.1172 0.7814 -0.9341 C 0 0 0 0 0 0 -0.0363 -0.3500 -1.4082 O 0 0 0 0 0 0 -1.2422 1.3935 -0.4113 N 0 0 0 0 0 0 -2.5748 0.8979 -0.3530 C 0 0 0 0 0 0 -2.8457 -0.4902 -0.3231 C 0 0 0 0 0 0 -4.1659 -0.9626 -0.2369 C 0 0 0 0 0 0 -5.2396 -0.0576 -0.1681 C 0 0 0 0 0 0 -4.9901 1.3349 -0.1839 C 0 0 0 0 0 0 -3.6550 1.8183 -0.2754 C 0 0 0 0 0 0 -3.4334 3.2185 -0.2948 C 0 0 0 0 0 0 -4.5116 4.1204 -0.2195 C 0 0 0 0 0 0 -5.8278 3.6369 -0.1255 C 0 0 0 0 0 0 -6.0647 2.2505 -0.1090 C 0 0 0 0 0 0 -6.5139 -0.5454 -0.0828 O 0 0 0 0 0 0 1.8320 1.9870 -3.3465 H 0 0 0 0 0 0 3.3428 1.1082 -3.1431 H 0 0 0 0 0 0 1.8189 0.2468 -3.0936 H 0 0 0 0 0 0 2.9628 2.9246 0.1263 H 0 0 0 0 0 0 4.0476 2.6459 -1.2302 H 0 0 0 0 0 0 2.5644 3.5626 -1.4629 H 0 0 0 0 0 0 2.4175 -0.7105 -0.7105 H 0 0 0 0 0 0 3.9465 0.1429 -0.7382 H 0 0 0 0 0 0 2.8188 0.4075 0.5865 H 0 0 0 0 0 0 -1.0909 2.3471 -0.1293 H 0 0 0 0 0 0 -2.0489 -1.2177 -0.3554 H 0 0 0 0 0 0 -4.3391 -2.0280 -0.2193 H 0 0 0 0 0 0 -2.4383 3.6270 -0.3744 H 0 0 0 0 0 0 -4.3285 5.1850 -0.2365 H 0 0 0 0 0 0 -6.6575 4.3265 -0.0684 H 0 0 0 0 0 0 -7.0807 1.8898 -0.0387 H 0 0 0 0 0 0 -6.5584 -1.4881 -0.0970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02527121 > -1.82537 > 7.0771e-05 > 1 > ZINC02527121-1419 $$$$ ZINC02528970 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.2749 -5.2567 -1.2294 C 0 0 0 0 0 0 -3.6564 -4.9726 0.1473 C 0 0 0 0 0 0 -3.2037 -6.2587 0.8490 C 0 0 0 0 0 0 -2.5152 -4.1393 -0.0077 O 0 0 0 0 0 0 -2.6186 -2.7937 0.0881 C 0 0 0 0 0 0 -3.6804 -2.2027 0.2931 O 0 0 0 0 0 0 -1.3114 -2.0975 -0.0876 C 0 0 0 0 0 0 -0.1137 -2.8072 -0.3388 C 0 0 0 0 0 0 1.1001 -2.1136 -0.4987 C 0 0 0 0 0 0 1.1275 -0.7096 -0.4090 C 0 0 0 0 0 0 -0.0531 0.0237 -0.1592 C 0 0 0 0 0 0 -1.2641 -0.6873 -0.0010 C 0 0 0 0 0 0 -0.0237 1.4961 -0.0665 C 0 0 0 0 0 0 -1.0417 2.2799 -0.6549 C 0 0 0 0 0 0 -1.0167 3.6853 -0.5693 C 0 0 0 0 0 0 0.0322 4.3303 0.1117 C 0 0 0 0 0 0 1.0540 3.5646 0.7029 C 0 0 0 0 0 0 1.0232 2.1595 0.6125 C 0 0 0 0 0 0 0.0580 5.6663 0.1965 N 0 0 0 0 0 0 -4.6054 -4.3340 -1.7075 H 0 0 0 0 0 0 -3.5586 -5.7392 -1.8950 H 0 0 0 0 0 0 -5.1438 -5.9090 -1.1414 H 0 0 0 0 0 0 -4.4004 -4.4879 0.7820 H 0 0 0 0 0 0 -2.7726 -6.0376 1.8258 H 0 0 0 0 0 0 -4.0428 -6.9370 1.0048 H 0 0 0 0 0 0 -2.4498 -6.7863 0.2639 H 0 0 0 0 0 0 -0.1120 -3.8854 -0.4123 H 0 0 0 0 0 0 2.0121 -2.6591 -0.6935 H 0 0 0 0 0 0 2.0656 -0.1914 -0.5445 H 0 0 0 0 0 0 -2.1742 -0.1395 0.2006 H 0 0 0 0 0 0 -1.8499 1.8018 -1.1883 H 0 0 0 0 0 0 -1.8072 4.2568 -1.0327 H 0 0 0 0 0 0 1.8665 4.0426 1.2296 H 0 0 0 0 0 0 1.8102 1.5871 1.0802 H 0 0 0 0 0 0 0.7393 6.1404 0.7709 H 0 0 0 0 0 0 -0.7185 6.2247 -0.1266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02528970 > 2.09312 > 7.38004e-05 > 1 > ZINC02528970-1420 $$$$ ZINC02529411 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3924 0.6710 0.3813 C 0 0 0 0 0 0 1.1301 1.5061 0.3283 C 0 0 0 0 0 0 1.1973 2.9033 0.4841 C 0 0 0 0 0 0 0.0233 3.6784 0.4375 C 0 0 0 0 0 0 -1.2375 3.0687 0.2323 C 0 0 0 0 0 0 -1.3000 1.6610 0.0805 C 0 0 0 0 0 0 -0.1192 0.8890 0.1269 C 0 0 0 0 0 0 -2.6409 0.9639 -0.1266 C 0 0 1 0 0 0 -2.5503 -0.0145 0.3483 H 0 0 0 0 0 0 -3.7787 1.7009 0.5758 C 0 0 0 0 0 0 -4.8761 0.9669 1.0740 C 0 0 0 0 0 0 -5.9242 1.6208 1.7461 C 0 0 0 0 0 0 -5.8762 3.0143 1.9267 C 0 0 0 0 0 0 -4.7877 3.7539 1.4266 C 0 0 0 0 0 0 -3.7301 3.1082 0.7411 C 0 0 0 0 0 0 -2.5409 3.8761 0.1466 C 0 0 1 0 0 0 -2.7594 3.8873 -0.9217 H 0 0 0 0 0 0 -2.4390 5.3787 0.5303 C 0 0 0 0 0 0 -2.1511 5.5859 1.9035 O 0 0 0 0 0 0 -2.9283 0.7525 -1.6275 C 0 0 0 0 0 0 -3.8864 -0.2716 -1.8350 O 0 0 0 0 0 0 2.8071 0.5516 -0.6197 H 0 0 0 0 0 0 3.1457 1.1434 1.0124 H 0 0 0 0 0 0 2.1865 -0.3189 0.7896 H 0 0 0 0 0 0 2.1488 3.3883 0.6472 H 0 0 0 0 0 0 0.1141 4.7438 0.5773 H 0 0 0 0 0 0 -0.1754 -0.1842 0.0126 H 0 0 0 0 0 0 -4.9137 -0.1043 0.9352 H 0 0 0 0 0 0 -6.7598 1.0521 2.1270 H 0 0 0 0 0 0 -6.6746 3.5176 2.4520 H 0 0 0 0 0 0 -4.7796 4.8194 1.5932 H 0 0 0 0 0 0 -1.6734 5.8691 -0.0711 H 0 0 0 0 0 0 -3.3662 5.8942 0.2791 H 0 0 0 0 0 0 -2.1113 6.5130 2.0800 H 0 0 0 0 0 0 -3.2434 1.6837 -2.0995 H 0 0 0 0 0 0 -2.0155 0.4342 -2.1329 H 0 0 0 0 0 0 -4.1001 -0.3079 -2.7550 H 0 0 0 0 0 0 1 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 16 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 20 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02529411 > 8_R_20_6_10_9 > 16_R_18_5_15_17 > 44.175 > 6.59193e-05 > 1 > 8_R_20_6_10_9 > 16_R_18_5_15_17 > 8_R_20_6_10_9 > 16_R_18_5_15_17 > ZINC02529411-1421 $$$$ ZINC02534829 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.3873 -0.5359 -0.0563 C 0 0 0 0 0 0 5.0182 0.1705 -0.0423 C 0 0 0 0 0 0 3.7507 -0.7372 -0.0369 C 0 0 0 0 0 0 3.7775 -1.6352 1.2197 C 0 0 0 0 0 0 3.7580 -1.6230 -1.3025 C 0 0 0 0 0 0 2.4470 0.0916 -0.0228 C 0 0 0 0 0 0 1.1977 -0.5731 -0.0164 C 0 0 0 0 0 0 -0.0117 0.1465 -0.0036 C 0 0 0 0 0 0 -0.0151 1.5525 0.0033 C 0 0 0 0 0 0 1.2276 2.2300 -0.0030 C 0 0 0 0 0 0 2.4377 1.5089 -0.0159 C 0 0 0 0 0 0 -1.2454 2.1735 0.0158 O 0 0 0 0 0 0 -1.2713 3.5668 0.0224 C 0 0 0 0 0 0 -2.6532 4.0045 0.0350 N 0 0 0 0 0 0 -3.8125 3.2495 0.0408 C 0 0 0 0 0 0 -4.8688 4.1173 0.0527 C 0 0 0 0 0 0 -4.2292 5.3813 0.0531 C 0 0 0 0 0 0 -2.9171 5.3293 0.0427 N 0 0 0 0 0 0 -4.8787 6.5405 0.0631 N 0 0 0 0 0 0 6.5247 -1.1527 -0.9434 H 0 0 0 0 0 0 7.1894 0.2024 -0.0589 H 0 0 0 0 0 0 6.5384 -1.1613 0.8226 H 0 0 0 0 0 0 4.9859 0.8274 -0.9127 H 0 0 0 0 0 0 4.9993 0.8189 0.8349 H 0 0 0 0 0 0 2.9113 -2.2938 1.2742 H 0 0 0 0 0 0 4.6520 -2.2838 1.2435 H 0 0 0 0 0 0 3.7850 -1.0349 2.1301 H 0 0 0 0 0 0 3.7515 -1.0139 -2.2070 H 0 0 0 0 0 0 4.6320 -2.2712 -1.3460 H 0 0 0 0 0 0 2.8911 -2.2810 -1.3500 H 0 0 0 0 0 0 1.1514 -1.6514 -0.0212 H 0 0 0 0 0 0 -0.9503 -0.3877 0.0011 H 0 0 0 0 0 0 1.2859 3.3074 0.0017 H 0 0 0 0 0 0 3.3503 2.0830 -0.0201 H 0 0 0 0 0 0 -0.7854 3.9602 0.9168 H 0 0 0 0 0 0 -0.7991 3.9685 -0.8757 H 0 0 0 0 0 0 -3.7840 2.1698 0.0359 H 0 0 0 0 0 0 -5.9208 3.8777 0.0598 H 0 0 0 0 0 0 -4.3584 7.4042 0.0625 H 0 0 0 0 0 0 -5.8842 6.5968 0.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC02534829 > -29.2401 > 0.000132513 > 1 > ZINC02534829-1422 $$$$ ZINC02534843 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 7.4908 5.3780 0.0059 C 0 0 0 0 0 0 6.0192 5.7555 -0.0033 C 0 0 0 0 0 0 5.0645 4.7366 0.2046 C 0 0 0 0 0 0 3.6841 5.0106 0.2094 C 0 0 0 0 0 0 3.2571 6.3431 -0.0001 C 0 0 0 0 0 0 4.2008 7.3654 -0.2082 C 0 0 0 0 0 0 5.5862 7.0910 -0.2132 C 0 0 0 0 0 0 6.5646 8.2444 -0.4447 C 0 0 0 0 0 0 6.3721 8.8724 -1.8336 C 0 0 0 0 0 0 6.4651 9.2962 0.6709 C 0 0 0 0 0 0 2.8384 3.9431 0.4215 O 0 0 0 0 0 0 1.4671 4.1908 0.4305 C 0 0 0 0 0 0 0.7722 2.9408 0.6678 N 0 0 0 0 0 0 1.2901 1.6730 0.8631 C 0 0 0 0 0 0 0.2364 0.8215 1.0462 C 0 0 0 0 0 0 -0.8805 1.6866 0.9413 C 0 0 0 0 0 0 -0.5778 2.9445 0.7173 N 0 0 0 0 0 0 -2.1421 1.2852 1.0561 N 0 0 0 0 0 0 7.9529 5.6176 -0.9521 H 0 0 0 0 0 0 8.0178 5.9134 0.7962 H 0 0 0 0 0 0 7.6290 4.3109 0.1814 H 0 0 0 0 0 0 5.3885 3.7188 0.3647 H 0 0 0 0 0 0 2.2123 6.6124 -0.0069 H 0 0 0 0 0 0 3.8497 8.3743 -0.3658 H 0 0 0 0 0 0 7.5862 7.8712 -0.4194 H 0 0 0 0 0 0 5.3836 9.3175 -1.9459 H 0 0 0 0 0 0 7.1083 9.6555 -2.0162 H 0 0 0 0 0 0 6.4886 8.1228 -2.6171 H 0 0 0 0 0 0 7.2029 10.0867 0.5325 H 0 0 0 0 0 0 5.4819 9.7655 0.7017 H 0 0 0 0 0 0 6.6469 8.8443 1.6467 H 0 0 0 0 0 0 1.1367 4.5821 -0.5331 H 0 0 0 0 0 0 1.2023 4.8810 1.2331 H 0 0 0 0 0 0 2.3546 1.4898 0.8545 H 0 0 0 0 0 0 0.2695 -0.2420 1.2250 H 0 0 0 0 0 0 -2.3903 0.3244 1.2279 H 0 0 0 0 0 0 -2.8892 1.9569 0.9702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC02534843 > -31.3627 > 0.000186021 > 1 > ZINC02534843-1423 $$$$ ZINC02534899 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.2127 8.2620 0.0986 C 0 0 0 0 0 0 -2.5948 6.7917 0.0687 C 0 0 0 0 0 0 -1.5789 5.8311 0.2630 C 0 0 0 0 0 0 -1.8574 4.4517 0.2485 C 0 0 0 0 0 0 -3.1912 4.0318 0.0330 C 0 0 0 0 0 0 -4.2104 4.9816 -0.1616 C 0 0 0 0 0 0 -3.9316 6.3660 -0.1472 C 0 0 0 0 0 0 -5.0819 7.3513 -0.3648 C 0 0 0 0 0 0 -5.7106 7.1804 -1.7563 C 0 0 0 0 0 0 -6.1340 7.2395 0.7494 C 0 0 0 0 0 0 -0.7924 3.5998 0.4485 O 0 0 0 0 0 0 -1.0439 2.2299 0.4383 C 0 0 0 0 0 0 0.2061 1.5321 0.6660 N 0 0 0 0 0 0 1.4732 2.0594 0.8677 C 0 0 0 0 0 0 2.2956 0.9868 1.0320 C 0 0 0 0 0 0 1.4546 -0.1458 0.9165 C 0 0 0 0 0 0 0.1966 0.1734 0.6964 N 0 0 0 0 0 0 1.8662 -1.4082 1.0159 N 0 0 0 0 0 0 3.9983 1.0065 1.3192 Cl 0 0 0 0 0 0 -2.4509 8.7383 -0.8528 H 0 0 0 0 0 0 -2.7464 8.7795 0.8961 H 0 0 0 0 0 0 -1.1452 8.3946 0.2759 H 0 0 0 0 0 0 -0.5602 6.1503 0.4276 H 0 0 0 0 0 0 -3.4644 2.9883 0.0114 H 0 0 0 0 0 0 -5.2205 4.6363 -0.3242 H 0 0 0 0 0 0 -4.7055 8.3712 -0.3252 H 0 0 0 0 0 0 -6.4913 7.9217 -1.9283 H 0 0 0 0 0 0 -4.9607 7.3056 -2.5382 H 0 0 0 0 0 0 -6.1589 6.1950 -1.8825 H 0 0 0 0 0 0 -5.6816 7.4062 1.7275 H 0 0 0 0 0 0 -6.9221 7.9818 0.6213 H 0 0 0 0 0 0 -6.6066 6.2575 0.7664 H 0 0 0 0 0 0 -1.4366 1.9143 -0.5299 H 0 0 0 0 0 0 -1.7353 1.9560 1.2372 H 0 0 0 0 0 0 1.6695 3.1207 0.8759 H 0 0 0 0 0 0 1.2144 -2.1708 0.9237 H 0 0 0 0 0 0 2.8370 -1.6248 1.1850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC02534899 > -19.188 > 0.000114675 > 1 > ZINC02534899-1424 $$$$ ZINC02534916 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0021 -0.1314 -0.0141 C 0 0 0 0 0 0 1.2527 -0.7879 -0.0337 C 0 0 0 0 0 0 2.4178 -0.0048 -0.0580 C 0 0 0 0 0 0 2.3502 1.3809 -0.0626 C 0 0 0 0 0 0 1.1148 2.0500 -0.0430 C 0 0 0 0 0 0 -0.0775 1.2917 -0.0186 C 0 0 0 0 0 0 -1.2577 2.0036 -0.0004 O 0 0 0 0 0 0 -2.4513 1.2864 0.0232 C 0 0 0 0 0 0 -3.5526 2.2287 0.0386 N 0 0 0 0 0 0 -3.5121 3.6153 0.0321 C 0 0 0 0 0 0 -4.8116 4.0209 0.0532 C 0 0 0 0 0 0 -5.5719 2.8272 0.0716 C 0 0 0 0 0 0 -4.8225 1.7451 0.0629 N 0 0 0 0 0 0 -6.9023 2.7768 0.0951 N 0 0 0 0 0 0 -5.4026 5.6435 0.0568 Cl 0 0 0 0 0 0 3.7194 2.0025 -0.0887 C 0 0 0 0 0 0 4.6662 0.7981 -0.3104 C 0 0 0 0 0 0 3.8408 -0.4911 -0.0805 C 0 0 0 0 0 0 -0.8831 -0.7478 0.0044 H 0 0 0 0 0 0 1.3104 -1.8665 -0.0299 H 0 0 0 0 0 0 1.0750 3.1292 -0.0465 H 0 0 0 0 0 0 -2.5492 0.6656 -0.8693 H 0 0 0 0 0 0 -2.5180 0.6727 0.9233 H 0 0 0 0 0 0 -2.5877 4.1723 0.0135 H 0 0 0 0 0 0 -7.3836 1.8919 0.1073 H 0 0 0 0 0 0 -7.4527 3.6223 0.1013 H 0 0 0 0 0 0 3.8048 2.7466 -0.8815 H 0 0 0 0 0 0 3.9125 2.4878 0.8686 H 0 0 0 0 0 0 4.9948 0.8107 -1.3504 H 0 0 0 0 0 0 5.5636 0.8438 0.3071 H 0 0 0 0 0 0 4.0799 -0.9490 0.8799 H 0 0 0 0 0 0 3.9983 -1.2285 -0.8685 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02534916 > -5.52575 > 3.76318e-05 > 1 > ZINC02534916-1425 $$$$ ZINC02534941 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.5948 12.3964 1.0975 C 0 0 0 0 0 0 -5.9732 10.9989 0.9123 C 0 0 0 0 0 0 -6.0052 10.0390 2.1403 C 0 0 0 0 0 0 -7.4734 9.8004 2.5572 C 0 0 0 0 0 0 -5.2372 10.6908 3.3114 C 0 0 0 0 0 0 -5.3546 8.6741 1.8233 C 0 0 0 0 0 0 -5.2982 7.6782 2.8271 C 0 0 0 0 0 0 -4.7129 6.4230 2.5776 C 0 0 0 0 0 0 -4.1659 6.1193 1.3185 C 0 0 0 0 0 0 -4.2131 7.1072 0.3061 C 0 0 0 0 0 0 -4.7991 8.3634 0.5568 C 0 0 0 0 0 0 -3.6165 4.8653 1.1642 O 0 0 0 0 0 0 -3.1210 4.5201 -0.0910 C 0 0 0 0 0 0 -2.6588 3.1431 -0.0458 N 0 0 0 0 0 0 -3.2525 2.0239 0.5249 C 0 0 0 0 0 0 -2.4319 0.9599 0.2676 C 0 0 0 0 0 0 -1.3790 1.5421 -0.4784 C 0 0 0 0 0 0 -1.5070 2.8309 -0.6808 N 0 0 0 0 0 0 -0.3407 0.8622 -0.9543 N 0 0 0 0 0 0 -4.5513 2.0714 1.2613 C 0 0 0 0 0 0 -7.6554 12.3478 1.3408 H 0 0 0 0 0 0 -6.0915 12.9729 1.8725 H 0 0 0 0 0 0 -6.5098 12.9693 0.1739 H 0 0 0 0 0 0 -4.9388 11.1458 0.5981 H 0 0 0 0 0 0 -6.4866 10.5266 0.0735 H 0 0 0 0 0 0 -7.5551 9.1343 3.4153 H 0 0 0 0 0 0 -7.9751 10.7238 2.8429 H 0 0 0 0 0 0 -8.0437 9.3513 1.7435 H 0 0 0 0 0 0 -4.1983 10.8818 3.0405 H 0 0 0 0 0 0 -5.6793 11.6380 3.6171 H 0 0 0 0 0 0 -5.2285 10.0605 4.2000 H 0 0 0 0 0 0 -5.7049 7.8668 3.8089 H 0 0 0 0 0 0 -4.6816 5.6822 3.3629 H 0 0 0 0 0 0 -3.8034 6.9313 -0.6764 H 0 0 0 0 0 0 -4.8031 9.0731 -0.2548 H 0 0 0 0 0 0 -2.2803 5.1645 -0.3555 H 0 0 0 0 0 0 -3.8997 4.5841 -0.8519 H 0 0 0 0 0 0 -2.5727 -0.0683 0.5629 H 0 0 0 0 0 0 -0.1694 -0.0945 -0.6910 H 0 0 0 0 0 0 0.4157 1.3690 -1.3874 H 0 0 0 0 0 0 -4.4222 2.5368 2.2386 H 0 0 0 0 0 0 -5.2935 2.6475 0.7086 H 0 0 0 0 0 0 -4.9506 1.0693 1.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 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 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 M END > ZINC02534941 > -27.3571 > 4.27406e-05 > 1 > ZINC02534941-1426 $$$$ ZINC02534952 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.8106 8.0080 4.2926 C 0 0 0 0 0 0 -5.2709 7.7163 2.9041 C 0 0 0 0 0 0 -4.6933 6.4597 2.6302 C 0 0 0 0 0 0 -4.1832 6.1570 1.3537 C 0 0 0 0 0 0 -4.2544 7.1418 0.3375 C 0 0 0 0 0 0 -4.8300 8.4032 0.5993 C 0 0 0 0 0 0 -5.3406 8.6922 1.8850 C 0 0 0 0 0 0 -6.0490 10.2378 2.2107 Cl 0 0 0 0 0 0 -4.8940 9.4426 -0.5056 C 0 0 0 0 0 0 -3.6420 4.9010 1.1876 O 0 0 0 0 0 0 -3.1723 4.5525 -0.0768 C 0 0 0 0 0 0 -2.7037 3.1777 -0.0352 N 0 0 0 0 0 0 -3.2844 2.0573 0.5464 C 0 0 0 0 0 0 -2.4629 0.9963 0.2799 C 0 0 0 0 0 0 -1.4230 1.5814 -0.4820 C 0 0 0 0 0 0 -1.5595 2.8693 -0.6853 N 0 0 0 0 0 0 -0.3885 0.9050 -0.9709 N 0 0 0 0 0 0 -4.5728 2.1011 1.3011 C 0 0 0 0 0 0 -5.2918 8.8623 4.7285 H 0 0 0 0 0 0 -6.8748 8.2403 4.2444 H 0 0 0 0 0 0 -5.6803 7.1570 4.9613 H 0 0 0 0 0 0 -4.6353 5.7101 3.4058 H 0 0 0 0 0 0 -3.8697 6.9516 -0.6523 H 0 0 0 0 0 0 -4.3482 10.3400 -0.2126 H 0 0 0 0 0 0 -4.4601 9.0727 -1.4346 H 0 0 0 0 0 0 -5.9295 9.7209 -0.7041 H 0 0 0 0 0 0 -2.3395 5.1982 -0.3626 H 0 0 0 0 0 0 -3.9673 4.6097 -0.8212 H 0 0 0 0 0 0 -2.5949 -0.0319 0.5794 H 0 0 0 0 0 0 -0.2129 -0.0531 -0.7155 H 0 0 0 0 0 0 0.3577 1.4119 -1.4214 H 0 0 0 0 0 0 -4.4321 2.5701 2.2750 H 0 0 0 0 0 0 -5.3256 2.6716 0.7570 H 0 0 0 0 0 0 -4.9649 1.0975 1.4639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02534952 > -27.9296 > 6.7041e-05 > 1 > ZINC02534952-1427 $$$$ ZINC02534955 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 7.8754 0.0141 -4.1806 C 0 0 0 0 0 0 7.2982 0.4071 -2.8312 C 0 0 0 0 0 0 5.9222 0.1907 -2.6022 C 0 0 0 0 0 0 5.3173 0.5303 -1.3780 C 0 0 0 0 0 0 6.1174 1.1054 -0.3628 C 0 0 0 0 0 0 7.4897 1.3249 -0.5815 C 0 0 0 0 0 0 8.0982 0.9812 -1.8088 C 0 0 0 0 0 0 9.5947 1.2448 -1.9882 C 0 0 0 0 0 0 9.9129 2.7455 -1.9041 C 0 0 0 0 0 0 10.4314 0.4317 -0.9882 C 0 0 0 0 0 0 3.9687 0.2740 -1.2591 O 0 0 0 0 0 0 3.3597 0.5393 -0.0349 C 0 0 0 0 0 0 1.9690 0.1238 -0.1079 N 0 0 0 0 0 0 1.4129 -1.0307 -0.6455 C 0 0 0 0 0 0 0.0627 -0.9599 -0.4367 C 0 0 0 0 0 0 -0.0900 0.2691 0.2492 C 0 0 0 0 0 0 1.0313 0.9145 0.4603 N 0 0 0 0 0 0 -1.2582 0.7485 0.6644 N 0 0 0 0 0 0 2.2219 -2.0982 -1.3069 C 0 0 0 0 0 0 8.2990 0.8841 -4.6829 H 0 0 0 0 0 0 8.6551 -0.7381 -4.0587 H 0 0 0 0 0 0 7.1112 -0.4052 -4.8356 H 0 0 0 0 0 0 5.3077 -0.2441 -3.3768 H 0 0 0 0 0 0 5.7063 1.3918 0.5926 H 0 0 0 0 0 0 8.0790 1.7662 0.2084 H 0 0 0 0 0 0 9.9091 0.9227 -2.9786 H 0 0 0 0 0 0 9.6707 3.1588 -0.9250 H 0 0 0 0 0 0 10.9707 2.9340 -2.0886 H 0 0 0 0 0 0 9.3449 3.3041 -2.6488 H 0 0 0 0 0 0 10.2267 -0.6347 -1.0889 H 0 0 0 0 0 0 11.4982 0.5789 -1.1578 H 0 0 0 0 0 0 10.2203 0.7134 0.0433 H 0 0 0 0 0 0 3.3964 1.6088 0.1811 H 0 0 0 0 0 0 3.8327 -0.0249 0.7697 H 0 0 0 0 0 0 -0.6879 -1.6794 -0.7248 H 0 0 0 0 0 0 -2.1304 0.3273 0.3894 H 0 0 0 0 0 0 -1.2917 1.6779 1.0538 H 0 0 0 0 0 0 2.5616 -1.7699 -2.2894 H 0 0 0 0 0 0 3.1007 -2.3480 -0.7122 H 0 0 0 0 0 0 1.6363 -3.0076 -1.4390 H 0 0 0 0 0 0 1 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 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 10 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 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 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 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC02534955 > -29.4845 > 7.72276e-05 > 1 > ZINC02534955-1428 $$$$ ZINC02534956 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.5932 2.0932 1.2135 C 0 0 0 0 0 0 -3.2820 2.0357 0.5001 C 0 0 0 0 0 0 -2.4713 0.9633 0.2460 C 0 0 0 0 0 0 -1.3971 1.5391 -0.4742 C 0 0 0 0 0 0 -1.5040 2.8317 -0.6647 N 0 0 0 0 0 0 -2.6632 3.1526 -0.0479 N 0 0 0 0 0 0 -3.1054 4.5365 -0.0854 C 0 0 0 0 0 0 -3.6179 4.8745 1.1648 O 0 0 0 0 0 0 -4.1527 6.1343 1.3238 C 0 0 0 0 0 0 -4.1684 7.1339 0.3212 C 0 0 0 0 0 0 -4.7414 8.3953 0.5762 C 0 0 0 0 0 0 -5.3130 8.6952 1.8364 C 0 0 0 0 0 0 -5.2900 7.6912 2.8315 C 0 0 0 0 0 0 -4.7175 6.4309 2.5773 C 0 0 0 0 0 0 -5.9470 10.0622 2.1520 C 0 0 0 0 0 0 -5.1997 10.7164 3.3308 C 0 0 0 0 0 0 -5.8910 11.0413 0.9592 C 0 0 0 0 0 0 -7.4287 9.8680 2.5297 C 0 0 0 0 0 0 -0.3595 0.8502 -0.9385 N 0 0 0 0 0 0 -4.4756 2.5460 2.1982 H 0 0 0 0 0 0 -5.3173 2.6855 0.6540 H 0 0 0 0 0 0 -5.0089 1.0950 1.3490 H 0 0 0 0 0 0 -2.6313 -0.0659 0.5275 H 0 0 0 0 0 0 -2.2513 5.1718 -0.3280 H 0 0 0 0 0 0 -3.8697 4.6198 -0.8590 H 0 0 0 0 0 0 -3.7439 6.9633 -0.6560 H 0 0 0 0 0 0 -4.7258 9.1203 -0.2221 H 0 0 0 0 0 0 -5.7127 7.8797 3.8067 H 0 0 0 0 0 0 -4.7099 5.6807 3.3543 H 0 0 0 0 0 0 -4.1419 10.8483 3.0996 H 0 0 0 0 0 0 -5.6087 11.6992 3.5668 H 0 0 0 0 0 0 -5.2612 10.1186 4.2400 H 0 0 0 0 0 0 -6.4282 10.6528 0.0932 H 0 0 0 0 0 0 -6.3474 11.9991 1.2116 H 0 0 0 0 0 0 -4.8641 11.2499 0.6568 H 0 0 0 0 0 0 -7.5494 9.2481 3.4179 H 0 0 0 0 0 0 -7.9159 10.8212 2.7375 H 0 0 0 0 0 0 -7.9799 9.3876 1.7204 H 0 0 0 0 0 0 -0.2059 -0.1114 -0.6825 H 0 0 0 0 0 0 0.4116 1.3513 -1.3519 H 0 0 0 0 0 0 1 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 19 1 0 0 0 5 6 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 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC02534956 > -30.876 > 7.25117e-05 > 1 > ZINC02534956-1429 $$$$ ZINC02534972 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.9445 -1.4317 -1.1565 C 0 0 0 0 0 0 1.2996 -0.2733 -0.4683 C 0 0 0 0 0 0 -0.0214 -0.0423 -0.1975 C 0 0 0 0 0 0 0.0047 1.1989 0.4828 C 0 0 0 0 0 0 1.2030 1.7079 0.6352 N 0 0 0 0 0 0 2.0130 0.8091 0.0322 N 0 0 0 0 0 0 3.4448 1.0581 0.0356 C 0 0 0 0 0 0 3.9594 0.7161 -1.2125 O 0 0 0 0 0 0 5.3217 0.8091 -1.3973 C 0 0 0 0 0 0 6.2339 1.2979 -0.4175 C 0 0 0 0 0 0 7.6197 1.3596 -0.6837 C 0 0 0 0 0 0 8.0787 0.9283 -1.9386 C 0 0 0 0 0 0 7.1978 0.4535 -2.8996 C 0 0 0 0 0 0 5.8164 0.3859 -2.6515 C 0 0 0 0 0 0 7.9145 0.0563 -4.1606 C 0 0 0 0 0 0 9.4116 0.1556 -3.7797 C 0 0 0 0 0 0 9.4995 0.9104 -2.4311 C 0 0 0 0 0 0 -1.0778 1.8150 0.9471 N 0 0 0 0 0 0 2.2734 -1.1500 -2.1570 H 0 0 0 0 0 0 2.8150 -1.7813 -0.6013 H 0 0 0 0 0 0 1.2501 -2.2659 -1.2524 H 0 0 0 0 0 0 -0.8645 -0.6690 -0.4436 H 0 0 0 0 0 0 3.6169 2.1170 0.2377 H 0 0 0 0 0 0 3.8858 0.4464 0.8235 H 0 0 0 0 0 0 5.8962 1.6370 0.5494 H 0 0 0 0 0 0 8.3088 1.7321 0.0601 H 0 0 0 0 0 0 5.1389 0.0171 -3.4073 H 0 0 0 0 0 0 7.6346 -0.9484 -4.4792 H 0 0 0 0 0 0 7.6599 0.7587 -4.9550 H 0 0 0 0 0 0 9.7921 -0.8554 -3.6292 H 0 0 0 0 0 0 10.0196 0.6110 -4.5619 H 0 0 0 0 0 0 9.8441 1.9354 -2.5723 H 0 0 0 0 0 0 10.1619 0.4132 -1.7216 H 0 0 0 0 0 0 -2.0056 1.4990 0.7168 H 0 0 0 0 0 0 -0.9829 2.7436 1.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC02534972 > -15.8124 > 4.24857e-05 > 1 > ZINC02534972-1430 $$$$ ZINC02535329 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.2588 0.6003 -0.1344 C 0 0 0 0 0 0 1.0188 1.4610 -0.0139 C 0 0 0 0 0 0 -0.1987 0.9335 -0.2278 C 0 0 0 0 0 0 -1.4780 1.7429 -0.1460 C 0 0 0 0 0 0 -1.3433 3.0129 0.7400 C 0 0 1 0 0 0 -1.4720 2.6940 1.7744 H 0 0 0 0 0 0 0.0700 3.6220 0.6893 C 0 0 0 0 0 0 1.1285 2.8679 0.3304 C 0 0 0 0 0 0 0.2659 5.0740 1.1066 C 0 0 0 0 0 0 -2.4629 4.0320 0.4493 C 0 0 0 0 0 0 -2.9168 4.1612 -0.6872 O 0 0 0 0 0 0 -2.9784 4.8362 1.5666 C 0 0 0 0 0 0 -3.8516 5.8363 1.3085 C 0 0 0 0 0 0 -4.3578 6.5951 2.4065 N 0 3 0 0 0 0 -3.5388 6.8837 3.4567 C 0 0 0 0 0 0 -4.0032 7.6571 4.5351 C 0 0 0 0 0 0 -5.3230 8.1395 4.5188 C 0 0 0 0 0 0 -6.1515 7.8444 3.4188 C 0 0 0 0 0 0 -5.6515 7.0616 2.3514 C 0 0 0 0 0 0 -6.4726 6.7716 1.3163 N 0 0 0 0 0 0 -2.9575 8.0179 5.8537 Cl 0 0 0 0 0 0 2.5062 0.4385 -1.1840 H 0 0 0 0 0 0 3.1150 1.0725 0.3485 H 0 0 0 0 0 0 2.1038 -0.3718 0.3353 H 0 0 0 0 0 0 -0.2962 -0.1046 -0.5149 H 0 0 0 0 0 0 -1.7554 1.9891 -1.1722 H 0 0 0 0 0 0 -2.2702 1.1048 0.2465 H 0 0 0 0 0 0 2.1114 3.3175 0.3097 H 0 0 0 0 0 0 1.3227 5.3454 1.0971 H 0 0 0 0 0 0 -0.2437 5.7539 0.4234 H 0 0 0 0 0 0 -0.1014 5.2384 2.1193 H 0 0 0 0 0 0 -2.6347 4.5744 2.5569 H 0 0 0 0 0 0 -4.1979 6.0703 0.3109 H 0 0 0 0 0 0 -2.5156 6.5405 3.4211 H 0 0 0 0 0 0 -5.6899 8.7375 5.3433 H 0 0 0 0 0 0 -7.1634 8.2298 3.4262 H 0 0 0 0 0 0 -6.2162 6.1522 0.5576 H 0 0 0 0 0 0 -7.4297 7.0998 1.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 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 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 21 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 37 1 0 0 0 20 38 1 0 0 0 M CHG 1 14 1 M END > ZINC02535329 > 5_S_10_7_4_6 > 52.7455 > 7.86926e-05 > 1 > 5_S_10_7_4_6 > 5_S_10_7_4_6 > ZINC02535329-1431 $$$$ ZINC02535865 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8405 -0.2606 -0.4112 C 0 0 0 0 0 0 2.0853 0.7252 0.5105 C 0 0 1 0 0 0 2.9432 1.1074 1.7449 C 0 0 0 0 0 0 3.0650 2.6363 1.7308 C 0 0 0 0 0 0 1.8049 3.1368 1.0123 C 0 0 1 0 0 0 1.6447 2.0763 -0.1458 C 0 0 2 0 0 0 0.1852 1.8488 -0.6280 C 0 0 0 0 0 0 -0.4302 0.7160 0.2054 C 0 0 0 0 0 0 0.7529 0.0756 0.9039 C 0 0 0 0 0 0 0.6459 -0.8595 1.6946 O 0 0 0 0 0 0 2.5187 2.4637 -1.3727 C 0 0 0 0 0 0 0.6899 3.2291 1.9834 C 0 0 0 0 0 0 -0.2264 3.2609 2.7896 C 0 0 0 0 0 0 -1.3213 3.2272 3.7420 C 0 0 0 0 0 0 -1.7854 1.9892 4.2322 C 0 0 0 0 0 0 -2.8497 1.9504 5.1545 C 0 0 0 0 0 0 -3.4512 3.1484 5.5875 C 0 0 0 0 0 0 -2.9883 4.3858 5.0983 C 0 0 0 0 0 0 -1.9238 4.4258 4.1758 C 0 0 0 0 0 0 2.0557 4.4301 0.5075 O 0 0 0 0 0 0 2.2610 -0.5058 -1.3022 H 0 0 0 0 0 0 3.8003 0.1418 -0.7349 H 0 0 0 0 0 0 3.0474 -1.1979 0.1076 H 0 0 0 0 0 0 2.4689 0.7900 2.6755 H 0 0 0 0 0 0 3.9287 0.6413 1.7296 H 0 0 0 0 0 0 3.9544 2.9125 1.1627 H 0 0 0 0 0 0 3.1966 3.0531 2.7309 H 0 0 0 0 0 0 0.1761 1.5367 -1.6729 H 0 0 0 0 0 0 -0.4079 2.7627 -0.5809 H 0 0 0 0 0 0 -1.1242 1.0980 0.9535 H 0 0 0 0 0 0 -0.9539 -0.0119 -0.4137 H 0 0 0 0 0 0 2.1820 3.4007 -1.8170 H 0 0 0 0 0 0 3.5658 2.5949 -1.1013 H 0 0 0 0 0 0 2.4765 1.7194 -2.1670 H 0 0 0 0 0 0 -1.3271 1.0661 3.9041 H 0 0 0 0 0 0 -3.2033 1.0007 5.5294 H 0 0 0 0 0 0 -4.2674 3.1179 6.2954 H 0 0 0 0 0 0 -3.4493 5.3047 5.4307 H 0 0 0 0 0 0 -1.5733 5.3780 3.8042 H 0 0 0 0 0 0 1.5237 5.0411 0.9943 H 0 0 0 0 0 0 1 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 9 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 12 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 11 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 2 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 3 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02535865 > 2_R_9_6_3_1 > 5_S_20_6_12_4 > 6_R_5_2_7_11 > 26.9058 > 0.000116403 > 1 > 2_R_9_6_3_1 > 5_S_20_6_12_4 > 6_R_5_2_7_11 > 2_R_9_6_3_1 > 5_S_20_6_12_4 > 6_R_5_2_7_11 > ZINC02535865-1432 $$$$ ZINC02541427 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.7747 -0.0024 0.3167 C 0 0 0 0 0 0 -3.6231 -0.9979 0.1523 C 0 0 0 0 0 0 -2.3980 -0.2873 0.0942 O 0 0 0 0 0 0 -1.2377 -0.9654 -0.0487 C 0 0 0 0 0 0 -1.2088 -2.1962 -0.1335 O 0 0 0 0 0 0 -0.0637 -0.0830 -0.0892 C 0 0 0 0 0 0 -0.1497 1.3442 0.0166 C 0 0 0 0 0 0 1.0633 1.9825 -0.0406 C 0 0 0 0 0 0 2.3601 0.8332 -0.2347 S 0 0 0 0 0 0 1.2443 -0.5066 -0.2309 C 0 0 0 0 0 0 1.7701 -1.7862 -0.3645 N 0 0 0 0 0 0 1.3493 3.4156 0.0250 C 0 0 0 0 0 0 0.3614 4.3539 -0.3452 C 0 0 0 0 0 0 0.6132 5.7384 -0.2815 C 0 0 0 0 0 0 1.8691 6.2179 0.1623 C 0 0 0 0 0 0 2.8531 5.2839 0.5367 C 0 0 0 0 0 0 2.5988 3.9006 0.4709 C 0 0 0 0 0 0 2.2036 7.5505 0.2575 O 0 0 0 0 0 0 1.2317 8.5140 -0.1213 C 0 0 0 0 0 0 -4.6631 0.5782 1.2327 H 0 0 0 0 0 0 -4.8138 0.6938 -0.5213 H 0 0 0 0 0 0 -5.7316 -0.5220 0.3647 H 0 0 0 0 0 0 -3.7567 -1.5813 -0.7600 H 0 0 0 0 0 0 -3.6068 -1.6968 0.9900 H 0 0 0 0 0 0 -1.0953 1.8514 0.1367 H 0 0 0 0 0 0 1.1776 -2.6079 -0.3699 H 0 0 0 0 0 0 2.7561 -1.9793 -0.4662 H 0 0 0 0 0 0 -0.6025 4.0148 -0.6932 H 0 0 0 0 0 0 -0.1752 6.4114 -0.5804 H 0 0 0 0 0 0 3.8150 5.6345 0.8806 H 0 0 0 0 0 0 3.3760 3.2161 0.7755 H 0 0 0 0 0 0 1.6474 9.5134 0.0067 H 0 0 0 0 0 0 0.9506 8.4058 -1.1697 H 0 0 0 0 0 0 0.3392 8.4461 0.5022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02541427 > 21.5418 > 7.90467e-05 > 1 > ZINC02541427-1433 $$$$ ZINC02541465 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7842 0.2989 -1.2829 C 0 0 0 0 0 0 2.3970 1.1040 -0.0242 C 0 0 0 0 0 0 3.1369 2.4525 -0.0535 C 0 0 0 0 0 0 2.7781 0.3575 1.2719 C 0 0 0 0 0 0 1.0104 1.4711 -0.0362 O 0 0 0 0 0 0 -0.0154 0.5890 -0.0182 C 0 0 0 0 0 0 0.0961 -0.6349 0.0102 O 0 0 0 0 0 0 -1.1872 1.3240 -0.0451 N 0 0 0 0 0 0 -2.5225 0.8416 -0.1155 C 0 0 0 0 0 0 -2.8927 -0.3838 0.4904 C 0 0 0 0 0 0 -4.2232 -0.8375 0.4512 C 0 0 0 0 0 0 -5.2061 -0.0637 -0.1870 C 0 0 0 0 0 0 -4.8437 1.1551 -0.7818 C 0 0 0 0 0 0 -3.4995 1.6459 -0.7685 C 0 0 0 0 0 0 -3.4969 2.9068 -1.4772 C 0 0 0 0 0 0 -4.7898 3.1463 -1.8719 C 0 0 0 0 0 0 -5.5913 2.0974 -1.4566 N 0 0 0 0 0 0 -6.5837 2.0456 -1.6372 H 0 0 0 0 0 0 -2.4129 3.8222 -1.7845 C 0 0 0 0 0 0 -2.5321 4.8930 -2.3781 O 0 0 0 0 0 0 2.4916 0.8213 -2.1941 H 0 0 0 0 0 0 3.8610 0.1343 -1.3289 H 0 0 0 0 0 0 2.3130 -0.6840 -1.3025 H 0 0 0 0 0 0 2.8797 3.0656 0.8111 H 0 0 0 0 0 0 4.2186 2.3144 -0.0476 H 0 0 0 0 0 0 2.8843 3.0251 -0.9468 H 0 0 0 0 0 0 2.3072 -0.6238 1.3339 H 0 0 0 0 0 0 3.8547 0.1959 1.3309 H 0 0 0 0 0 0 2.4805 0.9209 2.1567 H 0 0 0 0 0 0 -1.0389 2.3159 -0.1124 H 0 0 0 0 0 0 -2.1592 -0.9932 1.0001 H 0 0 0 0 0 0 -4.4851 -1.7776 0.9163 H 0 0 0 0 0 0 -6.2292 -0.4068 -0.2166 H 0 0 0 0 0 0 -5.1875 3.9881 -2.4253 H 0 0 0 0 0 0 -1.4366 3.4859 -1.4391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M END > ZINC02541465 > 4.92854 > 8.39253e-05 > 1 > ZINC02541465-1434 $$$$ ZINC02543369 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0960 -6.6142 0.5550 C 0 0 0 0 0 0 -3.3737 -5.2565 -0.1149 C 0 0 0 0 0 0 -4.7563 -4.7344 0.3608 C 0 0 0 0 0 0 -4.8805 -3.2176 0.2524 C 0 0 0 0 0 0 -5.8215 -2.6693 -0.3184 O 0 0 0 0 0 0 -3.7886 -2.4364 0.9785 C 0 0 0 0 0 0 -2.4054 -3.0322 0.7057 C 0 0 0 0 0 0 -2.2436 -4.2864 0.2335 C 0 0 0 0 0 0 -1.2840 -2.2192 0.8684 N 0 0 0 0 0 0 -1.0737 -1.0230 1.4733 C 0 0 0 0 0 0 -1.9283 -0.4654 2.4534 C 0 0 0 0 0 0 -1.6337 0.7800 3.0380 C 0 0 0 0 0 0 -0.4725 1.4778 2.6645 C 0 0 0 0 0 0 0.4035 0.9155 1.7155 C 0 0 0 0 0 0 0.1214 -0.3415 1.1149 C 0 0 0 0 0 0 0.9689 -0.9047 0.2155 N 0 0 0 0 0 0 2.0906 -0.2454 -0.1246 C 0 0 0 0 0 0 2.4401 1.0035 0.4131 C 0 0 0 0 0 0 1.5810 1.5967 1.3529 C 0 0 0 0 0 0 -3.3874 -5.4447 -1.6444 C 0 0 0 0 0 0 -3.8781 -7.3388 0.3249 H 0 0 0 0 0 0 -2.1483 -7.0395 0.2218 H 0 0 0 0 0 0 -3.0458 -6.5186 1.6405 H 0 0 0 0 0 0 -4.9066 -4.9839 1.4110 H 0 0 0 0 0 0 -5.5680 -5.2087 -0.1909 H 0 0 0 0 0 0 -4.0105 -2.4993 2.0424 H 0 0 0 0 0 0 -3.8275 -1.3913 0.6715 H 0 0 0 0 0 0 -1.2447 -4.6481 0.0311 H 0 0 0 0 0 0 -0.4275 -2.4914 0.3890 H 0 0 0 0 0 0 -2.8077 -0.9827 2.7937 H 0 0 0 0 0 0 -2.3013 1.1949 3.7812 H 0 0 0 0 0 0 -0.2523 2.4337 3.1181 H 0 0 0 0 0 0 2.7309 -0.7297 -0.8479 H 0 0 0 0 0 0 3.3540 1.4930 0.1070 H 0 0 0 0 0 0 1.8249 2.5552 1.7873 H 0 0 0 0 0 0 -3.5724 -4.5015 -2.1610 H 0 0 0 0 0 0 -2.4358 -5.8332 -2.0094 H 0 0 0 0 0 0 -4.1655 -6.1433 -1.9542 H 0 0 0 0 0 0 1 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 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 26 1 0 0 0 6 27 1 0 0 0 7 8 2 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 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 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02543369 > 13.6042 > 8.66526e-05 > 1 > ZINC02543369-1435 $$$$ ZINC02543468 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.7916 3.2495 2.3189 C 0 0 0 0 0 0 -4.0938 4.5414 1.8638 C 0 0 0 0 0 0 -2.5665 4.3846 1.6621 C 0 0 2 0 0 0 -2.1442 4.0404 2.6080 H 0 0 0 0 0 0 -1.8062 5.6616 1.2310 C 0 0 1 0 0 0 -1.8332 5.7341 0.1432 H 0 0 0 0 0 0 -2.4127 6.9912 1.7218 C 0 0 0 0 0 0 -3.2221 7.6358 1.0550 O 0 0 0 0 0 0 -1.9798 7.4466 3.1114 C 0 0 0 0 0 0 -0.4408 7.5563 3.2366 C 0 0 0 0 0 0 0.2500 6.3933 2.5301 C 0 0 0 0 0 0 -0.3380 5.5501 1.6534 C 0 0 0 0 0 0 0.4140 4.5186 1.1023 N 0 0 0 0 0 0 0.0887 3.4999 0.2707 C 0 0 0 0 0 0 1.1846 2.9337 -0.4187 C 0 0 0 0 0 0 1.0165 1.8619 -1.3130 C 0 0 0 0 0 0 -0.2639 1.3287 -1.5260 C 0 0 0 0 0 0 -1.3648 1.8664 -0.8374 C 0 0 0 0 0 0 -1.2114 2.9408 0.0659 C 0 0 0 0 0 0 -2.3436 3.3387 0.6802 N 0 0 0 0 0 0 -0.0655 7.5352 4.7295 C 0 0 0 0 0 0 0.0574 8.8742 2.6119 C 0 0 0 0 0 0 -5.8446 3.4358 2.5310 H 0 0 0 0 0 0 -4.7471 2.4696 1.5593 H 0 0 0 0 0 0 -4.3350 2.8579 3.2283 H 0 0 0 0 0 0 -4.2946 5.2950 2.6260 H 0 0 0 0 0 0 -4.5583 4.9083 0.9467 H 0 0 0 0 0 0 -2.3616 6.7097 3.8179 H 0 0 0 0 0 0 -2.4627 8.3935 3.3531 H 0 0 0 0 0 0 1.2922 6.2552 2.7821 H 0 0 0 0 0 0 1.3949 4.5412 1.3278 H 0 0 0 0 0 0 2.1789 3.3301 -0.2772 H 0 0 0 0 0 0 1.8689 1.4523 -1.8354 H 0 0 0 0 0 0 -0.4035 0.5059 -2.2122 H 0 0 0 0 0 0 -2.3393 1.4341 -1.0097 H 0 0 0 0 0 0 -3.1804 2.8409 0.4220 H 0 0 0 0 0 0 1.0108 7.6369 4.8750 H 0 0 0 0 0 0 -0.5461 8.3508 5.2714 H 0 0 0 0 0 0 -0.3718 6.6017 5.2037 H 0 0 0 0 0 0 -0.1740 8.9270 1.5469 H 0 0 0 0 0 0 -0.4044 9.7403 3.0876 H 0 0 0 0 0 0 1.1379 8.9828 2.7141 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 20 1 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 2 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 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 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 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02543468 > 3_R_20_5_2_4 > 5_R_7_12_3_6 > 40.9028 > 7.31088e-05 > 1 > 3_R_20_5_2_4 > 5_R_7_12_3_6 > 3_R_20_5_2_4 > 5_R_7_12_3_6 > ZINC02543468-1436 $$$$ ZINC02545374 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.2512 -0.1772 -3.0541 C 0 0 0 0 0 0 -3.8009 0.0301 -1.7277 O 0 0 0 0 0 0 -2.7913 0.8831 -1.5121 C 0 0 0 0 0 0 -2.2371 1.5563 -2.3831 O 0 0 0 0 0 0 -2.4591 0.9579 -0.0101 C 0 0 2 0 0 0 -2.5159 -0.0395 0.4302 H 0 0 0 0 0 0 -3.4790 1.8898 0.6810 C 0 0 0 0 0 0 -3.1965 2.2368 2.1125 C 0 0 0 0 0 0 -3.6453 1.5543 3.1898 C 0 0 0 0 0 0 -3.1815 2.1557 4.3429 N 0 0 0 0 0 0 -3.3920 1.8034 5.2659 H 0 0 0 0 0 0 -2.4100 3.2649 4.0671 C 0 0 0 0 0 0 -2.4080 3.3475 2.6414 C 0 0 0 0 0 0 -1.6870 4.4189 2.0618 C 0 0 0 0 0 0 -0.9976 5.3542 2.8610 C 0 0 0 0 0 0 -1.0154 5.2406 4.2650 C 0 0 0 0 0 0 -1.7267 4.1908 4.8747 C 0 0 0 0 0 0 -1.1061 1.4731 0.1903 N 0 0 0 0 0 0 0.0472 0.7768 -0.0920 C 0 0 0 0 0 0 0.1182 -0.3791 -0.5050 O 0 0 0 0 0 0 1.0892 1.5668 0.1668 O 0 0 0 0 0 0 2.3964 1.0682 -0.0542 C 0 0 0 0 0 0 -5.0667 -0.9001 -3.0617 H 0 0 0 0 0 0 -4.6154 0.7536 -3.4909 H 0 0 0 0 0 0 -3.4463 -0.5638 -3.6808 H 0 0 0 0 0 0 -3.5712 2.8280 0.1315 H 0 0 0 0 0 0 -4.4660 1.4268 0.6383 H 0 0 0 0 0 0 -4.2639 0.6693 3.1342 H 0 0 0 0 0 0 -1.6682 4.5231 0.9871 H 0 0 0 0 0 0 -0.4545 6.1630 2.3936 H 0 0 0 0 0 0 -0.4864 5.9597 4.8732 H 0 0 0 0 0 0 -1.7463 4.1007 5.9505 H 0 0 0 0 0 0 -0.9791 2.4135 0.5248 H 0 0 0 0 0 0 3.1333 1.8293 0.2012 H 0 0 0 0 0 0 2.5853 0.1884 0.5623 H 0 0 0 0 0 0 2.5351 0.7953 -1.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02545374 > 5_S_18_3_7_6 > -39.4443 > 5.13488e-05 > 1 > 5_S_18_3_7_6 > 5_S_18_3_7_6 > ZINC02545374-1437 $$$$ ZINC02546668 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2636 -0.6712 -2.3865 C 0 0 0 0 0 0 -0.6818 -0.5074 -1.4493 C 0 0 0 0 0 0 -0.3736 0.0061 -0.0441 C 0 0 2 0 0 0 0.5380 -0.5029 0.2714 H 0 0 0 0 0 0 -1.4073 -0.3702 0.9155 N 0 0 0 0 0 0 -1.0663 -0.2623 2.3347 C 0 0 0 0 0 0 -1.0752 -1.6168 3.0687 C 0 0 0 0 0 0 -2.1952 -2.5855 2.6439 C 0 0 0 0 0 0 -3.6000 -1.9573 2.5238 C 0 0 0 0 0 0 -3.7645 -0.7737 1.5337 C 0 0 0 0 0 0 -2.6950 -0.6556 0.4491 C 0 0 0 0 0 0 -3.0425 -0.8426 -0.7870 N 0 0 0 0 0 0 -2.0295 -0.7984 -1.7222 N 0 0 0 0 0 0 -0.1126 1.5100 -0.0394 C 0 0 0 0 0 0 -1.1232 2.4154 -0.4273 C 0 0 0 0 0 0 -0.8794 3.8025 -0.4156 C 0 0 0 0 0 0 0.3786 4.3094 -0.0155 C 0 0 0 0 0 0 1.3871 3.3963 0.3721 C 0 0 0 0 0 0 1.1446 2.0083 0.3606 C 0 0 0 0 0 0 0.6349 5.7645 -0.0024 N 0 3 0 0 0 0 1.7435 6.1540 0.3519 O 0 0 0 0 0 0 -0.2719 6.5168 -0.3450 O 0 5 0 0 0 0 1.2971 -0.4386 -2.1756 H 0 0 0 0 0 0 0.0264 -1.0325 -3.3759 H 0 0 0 0 0 0 -0.0856 0.2000 2.4514 H 0 0 0 0 0 0 -1.7585 0.4278 2.8167 H 0 0 0 0 0 0 -0.1182 -2.1146 2.9075 H 0 0 0 0 0 0 -1.1360 -1.4317 4.1417 H 0 0 0 0 0 0 -1.9283 -3.0463 1.6911 H 0 0 0 0 0 0 -2.2334 -3.4126 3.3539 H 0 0 0 0 0 0 -4.2816 -2.7496 2.2114 H 0 0 0 0 0 0 -3.9502 -1.6483 3.5092 H 0 0 0 0 0 0 -4.7450 -0.8444 1.0604 H 0 0 0 0 0 0 -3.8001 0.1664 2.0836 H 0 0 0 0 0 0 -2.3090 -1.0617 -2.6612 H 0 0 0 0 0 0 -2.0891 2.0419 -0.7397 H 0 0 0 0 0 0 -1.6652 4.4800 -0.7177 H 0 0 0 0 0 0 2.3556 3.7625 0.6811 H 0 0 0 0 0 0 1.9293 1.3291 0.6614 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 14 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 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 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 35 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 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02546668 > 3_R_5_2_14_4 > 43.0616 > 7.71999e-05 > 1 > 3_R_5_2_14_4 > 3_R_5_2_14_4 > ZINC02546668-1438 $$$$ ZINC02549466 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.7124 3.5868 -0.1865 C 0 0 0 0 0 0 0.9315 2.0915 -0.0833 C 0 0 0 0 0 0 -0.1641 1.2277 0.1057 C 0 0 0 0 0 0 0.0310 -0.1652 0.2141 C 0 0 0 0 0 0 1.3408 -0.7026 0.1359 C 0 0 0 0 0 0 2.4386 0.1672 -0.0782 C 0 0 0 0 0 0 2.2306 1.5571 -0.1714 C 0 0 0 0 0 0 3.7205 -0.3107 -0.1873 O 0 0 0 0 0 0 4.1035 -0.8914 -1.3731 C 0 0 0 0 0 0 3.7178 -0.3698 -2.6290 C 0 0 0 0 0 0 4.1396 -0.9962 -3.8179 C 0 0 0 0 0 0 4.9538 -2.1424 -3.7562 C 0 0 0 0 0 0 5.3543 -2.6719 -2.5080 C 0 0 0 0 0 0 4.9242 -2.0339 -1.3222 C 0 0 0 0 0 0 6.2071 -3.8732 -2.4443 N 0 3 0 0 0 0 6.5122 -4.3088 -1.3387 O 0 0 0 0 0 0 6.5694 -4.3843 -3.4993 O 0 5 0 0 0 0 3.7668 -0.5015 -5.0073 N 0 0 0 0 0 0 1.5752 -2.1999 0.2752 C 0 0 0 0 0 0 -1.1786 -1.0616 0.4143 C 0 0 0 0 0 0 0.6895 4.0322 0.8084 H 0 0 0 0 0 0 1.5109 4.0616 -0.7572 H 0 0 0 0 0 0 -0.2327 3.8068 -0.6838 H 0 0 0 0 0 0 -1.1611 1.6394 0.1726 H 0 0 0 0 0 0 3.0794 2.2089 -0.3174 H 0 0 0 0 0 0 3.0953 0.5118 -2.6738 H 0 0 0 0 0 0 5.2791 -2.6241 -4.6670 H 0 0 0 0 0 0 5.2220 -2.4228 -0.3592 H 0 0 0 0 0 0 4.0138 -0.9528 -5.8770 H 0 0 0 0 0 0 3.1374 0.2861 -5.0786 H 0 0 0 0 0 0 1.4241 -2.6932 -0.6849 H 0 0 0 0 0 0 2.5887 -2.4142 0.6133 H 0 0 0 0 0 0 0.9016 -2.6456 1.0059 H 0 0 0 0 0 0 -1.1717 -1.8846 -0.3006 H 0 0 0 0 0 0 -1.1817 -1.4748 1.4231 H 0 0 0 0 0 0 -2.1092 -0.5111 0.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02549466 > 5.0645 > 0.000106523 > 1 > ZINC02549466-1439 $$$$ ZINC02550132 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6396 -3.0550 1.9720 C 0 0 0 0 0 0 -4.8284 -2.1950 2.4511 C 0 0 0 0 0 0 -4.9104 -2.2919 3.9899 C 0 0 0 0 0 0 -6.1304 -2.8103 1.8941 C 0 0 0 0 0 0 -4.6986 -0.6978 2.0054 C 0 0 0 0 0 0 -4.7159 -0.4908 0.4689 C 0 0 0 0 0 0 -4.6640 0.9978 0.0785 C 0 0 0 0 0 0 -3.4423 1.7208 0.6744 C 0 0 0 0 0 0 -3.4266 1.5221 2.2036 C 0 0 0 0 0 0 -3.4704 0.0360 2.6025 C 0 0 0 0 0 0 -2.2138 1.1975 0.0810 N 0 0 0 0 0 0 -1.0937 1.9301 -0.0581 C 0 0 0 0 0 0 0.1547 1.3023 -0.2405 C 0 0 0 0 0 0 1.3207 2.0824 -0.3694 C 0 0 0 0 0 0 1.2399 3.4881 -0.3200 C 0 0 0 0 0 0 -0.0095 4.1160 -0.1450 C 0 0 0 0 0 0 -1.1810 3.3397 -0.0129 C 0 0 0 0 0 0 -2.5257 3.9909 0.1395 C 0 0 0 0 0 0 -2.6851 5.2069 0.0413 O 0 0 0 0 0 0 -3.5443 3.1530 0.3773 N 0 0 0 0 0 0 -2.6896 -2.7033 2.3731 H 0 0 0 0 0 0 -3.7521 -4.0909 2.2942 H 0 0 0 0 0 0 -3.5554 -3.0718 0.8858 H 0 0 0 0 0 0 -5.6921 -1.6456 4.3909 H 0 0 0 0 0 0 -5.1344 -3.3090 4.3140 H 0 0 0 0 0 0 -3.9726 -2.0183 4.4726 H 0 0 0 0 0 0 -6.1041 -2.9241 0.8107 H 0 0 0 0 0 0 -6.3061 -3.8070 2.3008 H 0 0 0 0 0 0 -7.0001 -2.2015 2.1441 H 0 0 0 0 0 0 -5.5807 -0.1851 2.3939 H 0 0 0 0 0 0 -5.6174 -0.9153 0.0306 H 0 0 0 0 0 0 -3.8783 -1.0102 0.0049 H 0 0 0 0 0 0 -5.5809 1.4788 0.4223 H 0 0 0 0 0 0 -4.6632 1.0923 -1.0088 H 0 0 0 0 0 0 -2.5424 1.9909 2.6386 H 0 0 0 0 0 0 -4.2840 2.0290 2.6490 H 0 0 0 0 0 0 -3.4791 -0.0133 3.6899 H 0 0 0 0 0 0 -2.5462 -0.4440 2.2827 H 0 0 0 0 0 0 -2.1116 0.1929 0.0986 H 0 0 0 0 0 0 0.2278 0.2255 -0.2790 H 0 0 0 0 0 0 2.2779 1.6016 -0.5075 H 0 0 0 0 0 0 2.1342 4.0863 -0.4220 H 0 0 0 0 0 0 -0.0737 5.1948 -0.1182 H 0 0 0 0 0 0 -4.4521 3.5830 0.4453 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 44 1 0 0 0 M END > ZINC02550132 > -13.8713 > 0.000101511 > 1 > ZINC02550132-1440 $$$$ ZINC02550491 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4462 1.0160 0.9221 C 0 0 0 0 0 0 4.7989 1.5002 -0.3912 C 0 0 0 0 0 0 4.7533 0.3608 -1.4509 C 0 0 0 0 0 0 3.6097 -0.6567 -1.2988 C 0 0 0 0 0 0 3.6222 -1.6960 -1.9574 O 0 0 0 0 0 0 2.4902 -0.3455 -0.2802 C 0 0 2 0 0 0 2.8839 -0.6782 0.6804 H 0 0 0 0 0 0 1.1604 -1.1156 -0.5278 C 0 0 2 0 0 0 1.1838 -1.6027 -1.5038 H 0 0 0 0 0 0 -0.0108 -0.2439 -0.6030 N 0 0 0 0 0 0 -0.1127 1.0145 -0.1726 C 0 0 0 0 0 0 -1.1954 1.5647 -0.0400 O 0 0 0 0 0 0 1.0349 1.6696 0.0317 N 0 0 0 0 0 0 2.3278 1.1680 -0.1336 C 0 0 0 0 0 0 3.3879 1.9948 -0.1085 C 0 0 0 0 0 0 0.9864 -2.2231 0.5086 C 0 0 0 0 0 0 0.2190 -2.0334 1.6797 C 0 0 0 0 0 0 0.0890 -3.0697 2.6250 C 0 0 0 0 0 0 0.7301 -4.3159 2.4179 C 0 0 0 0 0 0 1.4995 -4.4955 1.2522 C 0 0 0 0 0 0 1.6295 -3.4612 0.3061 C 0 0 0 0 0 0 0.6578 -5.3811 3.2884 O 0 0 0 0 0 0 -0.1285 -5.2346 4.4616 C 0 0 0 0 0 0 5.6398 2.6592 -0.9585 C 0 0 0 0 0 0 6.4680 0.6716 0.7569 H 0 0 0 0 0 0 5.4897 1.8158 1.6628 H 0 0 0 0 0 0 4.8973 0.1892 1.3731 H 0 0 0 0 0 0 5.7005 -0.1788 -1.4696 H 0 0 0 0 0 0 4.6354 0.7947 -2.4441 H 0 0 0 0 0 0 -0.8894 -0.6897 -0.8180 H 0 0 0 0 0 0 0.9337 2.6443 0.2688 H 0 0 0 0 0 0 3.2539 3.0593 0.0289 H 0 0 0 0 0 0 -0.2751 -1.0919 1.8699 H 0 0 0 0 0 0 -0.5082 -2.8809 3.5035 H 0 0 0 0 0 0 1.9960 -5.4400 1.0837 H 0 0 0 0 0 0 2.2293 -3.6240 -0.5788 H 0 0 0 0 0 0 -0.0937 -6.1604 5.0357 H 0 0 0 0 0 0 0.2530 -4.4366 5.0998 H 0 0 0 0 0 0 -1.1735 -5.0365 4.2190 H 0 0 0 0 0 0 5.2053 3.0592 -1.8759 H 0 0 0 0 0 0 5.7190 3.4839 -0.2488 H 0 0 0 0 0 0 6.6547 2.3354 -1.1936 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 15 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 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 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02550491 > 6_R_4_14_8_7 > 8_S_10_16_6_9 > 7.74323 > 0.000100781 > 1 > 6_R_4_14_8_7 > 8_S_10_16_6_9 > 6_R_4_14_8_7 > 8_S_10_16_6_9 > ZINC02550491-1441 $$$$ ZINC02558495 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6333 -1.0154 -1.2303 C 0 0 0 0 0 0 3.5672 0.1764 -0.4833 C 0 0 0 0 0 0 2.4178 0.4684 0.2765 C 0 0 0 0 0 0 1.3277 -0.4287 0.2913 C 0 0 0 0 0 0 1.3995 -1.6224 -0.4578 C 0 0 0 0 0 0 2.5492 -1.9141 -1.2177 C 0 0 0 0 0 0 0.0911 -0.1151 1.1234 C 0 0 0 0 0 0 -0.5249 1.1852 0.8765 N 0 0 0 0 0 0 -0.7354 1.7967 -0.2954 C 0 0 0 0 0 0 -0.5738 1.2499 -1.3855 O 0 0 0 0 0 0 -1.1341 3.2349 -0.1630 C 0 0 0 0 0 0 -0.9162 4.1948 -1.1988 C 0 0 0 0 0 0 -1.3198 5.4403 -0.8850 C 0 0 0 0 0 0 -2.0154 5.5495 0.6946 S 0 0 0 0 0 0 -1.7517 3.8275 0.9328 C 0 0 0 0 0 0 -2.1822 3.2707 2.1360 N 0 0 0 0 0 0 -1.0974 6.4561 -1.9302 C 0 0 0 0 0 0 -0.5394 5.6056 -3.1017 C 0 0 0 0 0 0 -0.3247 4.1595 -2.5662 C 0 0 0 0 0 0 4.5130 -1.2380 -1.8165 H 0 0 0 0 0 0 4.3963 0.8687 -0.4959 H 0 0 0 0 0 0 2.3704 1.3862 0.8442 H 0 0 0 0 0 0 0.5703 -2.3146 -0.4615 H 0 0 0 0 0 0 2.5969 -2.8257 -1.7954 H 0 0 0 0 0 0 0.3631 -0.1747 2.1774 H 0 0 0 0 0 0 -0.6658 -0.8823 0.9556 H 0 0 0 0 0 0 -0.7499 1.7675 1.6770 H 0 0 0 0 0 0 -2.8501 2.5174 2.0337 H 0 0 0 0 0 0 -2.5458 3.9638 2.7780 H 0 0 0 0 0 0 -2.0239 6.9653 -2.1972 H 0 0 0 0 0 0 -0.3740 7.1996 -1.5942 H 0 0 0 0 0 0 -1.2726 5.5822 -3.9088 H 0 0 0 0 0 0 0.3771 6.0281 -3.5145 H 0 0 0 0 0 0 -0.8157 3.4191 -3.1992 H 0 0 0 0 0 0 0.7355 3.9078 -2.5225 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02558495 > 30.6473 > 9.18407e-05 > 1 > ZINC02558495-1442 $$$$ ZINC02558500 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.6481 -1.5564 0.2226 C 0 0 0 0 0 0 1.9226 -0.2298 0.1375 C 0 0 0 0 0 0 1.2242 0.2686 1.2559 C 0 0 0 0 0 0 0.5568 1.5062 1.1780 C 0 0 0 0 0 0 0.5855 2.2569 -0.0168 C 0 0 0 0 0 0 1.2852 1.7560 -1.1344 C 0 0 0 0 0 0 1.9529 0.5182 -1.0571 C 0 0 0 0 0 0 -0.1481 3.5890 -0.1011 C 0 0 0 0 0 0 0.1766 4.5551 0.9439 N 0 0 0 0 0 0 1.3804 4.8658 1.4398 C 0 0 0 0 0 0 2.4388 4.4806 0.9449 O 0 0 0 0 0 0 1.3245 5.6832 2.6939 C 0 0 0 0 0 0 2.3808 5.6918 3.6557 C 0 0 0 0 0 0 2.1413 6.4732 4.7256 C 0 0 0 0 0 0 0.6063 7.2668 4.6548 S 0 0 0 0 0 0 0.2894 6.5208 3.0944 C 0 0 0 0 0 0 -0.9068 6.8449 2.4565 N 0 0 0 0 0 0 3.2075 6.4883 5.7440 C 0 0 0 0 0 0 4.1958 5.4237 5.1989 C 0 0 0 0 0 0 3.7056 5.0205 3.7773 C 0 0 0 0 0 0 2.6698 -2.0511 -0.7488 H 0 0 0 0 0 0 3.6753 -1.4009 0.5529 H 0 0 0 0 0 0 2.1563 -2.2250 0.9297 H 0 0 0 0 0 0 1.2003 -0.2925 2.1788 H 0 0 0 0 0 0 0.0270 1.8828 2.0406 H 0 0 0 0 0 0 1.3224 2.3226 -2.0532 H 0 0 0 0 0 0 2.4926 0.1497 -1.9173 H 0 0 0 0 0 0 0.0541 4.0566 -1.0655 H 0 0 0 0 0 0 -1.2199 3.3928 -0.0709 H 0 0 0 0 0 0 -0.5892 4.9915 1.4471 H 0 0 0 0 0 0 -0.7969 7.2386 1.5307 H 0 0 0 0 0 0 -1.4984 7.4462 3.0161 H 0 0 0 0 0 0 3.6704 7.4741 5.7974 H 0 0 0 0 0 0 2.8246 6.2275 6.7312 H 0 0 0 0 0 0 5.2264 5.7796 5.1941 H 0 0 0 0 0 0 4.1635 4.5460 5.8455 H 0 0 0 0 0 0 4.3903 5.3801 3.0082 H 0 0 0 0 0 0 3.6237 3.9383 3.6684 H 0 0 0 0 0 0 1 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 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 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 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02558500 > 28.8224 > 0.00010717 > 1 > ZINC02558500-1443 $$$$ ZINC02558512 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4426 8.0839 7.4844 C 0 0 0 0 0 0 -1.2821 8.3809 6.1180 C 0 0 0 0 0 0 -1.1660 7.3405 5.1756 C 0 0 0 0 0 0 -1.2170 5.9886 5.5945 C 0 0 0 0 0 0 -1.3673 5.7014 6.9683 C 0 0 0 0 0 0 -1.4831 6.7429 7.9092 C 0 0 0 0 0 0 -1.0930 4.8824 4.7123 N 0 0 0 0 0 0 -1.2338 4.8079 3.3786 C 0 0 0 0 0 0 -1.4847 5.7729 2.6565 O 0 0 0 0 0 0 -0.9988 3.4190 2.8391 C 0 0 0 0 0 0 -0.4101 3.1350 1.5459 C 0 0 0 0 0 0 -0.2703 1.7709 1.3347 C 0 0 0 0 0 0 -0.9123 0.8422 2.6570 S 0 0 0 0 0 0 -1.3346 2.2717 3.5346 C 0 0 0 0 0 0 -1.9445 2.1003 4.7766 N 0 0 0 0 0 0 0.3004 0.9991 0.1810 C 0 0 0 0 0 0 -0.5896 0.9470 -1.0732 C 0 0 0 0 0 0 -1.2665 2.2711 -1.4680 C 0 0 0 0 0 0 -0.3071 3.4085 -1.8604 C 0 0 0 0 0 0 0.6418 3.9272 -0.7586 C 0 0 0 0 0 0 -0.0181 4.2612 0.5940 C 0 0 0 0 0 0 -1.5309 8.8841 8.2052 H 0 0 0 0 0 0 -1.2449 9.4091 5.7888 H 0 0 0 0 0 0 -1.0322 7.6063 4.1378 H 0 0 0 0 0 0 -1.3985 4.6773 7.3120 H 0 0 0 0 0 0 -1.6019 6.5123 8.9579 H 0 0 0 0 0 0 -0.9870 3.9649 5.1327 H 0 0 0 0 0 0 -2.8141 2.6018 4.9112 H 0 0 0 0 0 0 -2.0623 1.1282 5.0344 H 0 0 0 0 0 0 0.4746 -0.0302 0.4973 H 0 0 0 0 0 0 1.3008 1.3474 -0.0568 H 0 0 0 0 0 0 -0.0169 0.5494 -1.9117 H 0 0 0 0 0 0 -1.3844 0.2234 -0.8880 H 0 0 0 0 0 0 -1.9172 2.0725 -2.3204 H 0 0 0 0 0 0 -1.9408 2.6024 -0.6778 H 0 0 0 0 0 0 0.2842 3.1036 -2.7246 H 0 0 0 0 0 0 -0.9149 4.2466 -2.2046 H 0 0 0 0 0 0 1.5216 3.3045 -0.6314 H 0 0 0 0 0 0 1.0568 4.8600 -1.1424 H 0 0 0 0 0 0 0.6630 4.9301 1.1216 H 0 0 0 0 0 0 -0.8975 4.8675 0.3741 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 9 2 0 0 0 8 10 1 0 0 0 10 14 2 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 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02558512 > 38.4818 > 0.000154778 > 1 > ZINC02558512-1444 $$$$ ZINC02558527 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.0284 4.1349 -4.5653 C 0 0 0 0 0 0 3.0497 3.8132 -3.4266 C 0 0 1 0 0 0 2.4741 4.7156 -3.2134 H 0 0 0 0 0 0 2.0421 2.7176 -3.8336 C 0 0 0 0 0 0 1.0024 2.4140 -2.7345 C 0 0 0 0 0 0 1.6008 2.3620 -1.3490 C 0 0 0 0 0 0 2.8692 2.8314 -1.1151 C 0 0 0 0 0 0 3.3169 2.7034 0.5562 S 0 0 0 0 0 0 1.7775 1.9959 0.9568 C 0 0 0 0 0 0 0.9508 1.8968 -0.1507 C 0 0 0 0 0 0 -0.4588 1.3750 -0.1213 C 0 0 0 0 0 0 -0.9864 0.8050 -1.0753 O 0 0 0 0 0 0 -1.1017 1.6220 1.0263 N 0 0 0 0 0 0 -2.5295 1.5163 1.3084 C 0 0 0 0 0 0 -3.4238 2.0722 0.2429 C 0 0 0 0 0 0 -4.0046 1.5498 -0.8797 C 0 0 0 0 0 0 -4.7454 2.6056 -1.4796 C 0 0 0 0 0 0 -4.5612 3.6959 -0.6780 C 0 0 0 0 0 0 -3.7579 3.3868 0.3762 O 0 0 0 0 0 0 1.5688 1.6279 2.2851 N 0 0 0 0 0 0 3.7906 3.4158 -2.1343 C 0 0 0 0 0 0 3.4974 4.4635 -5.4591 H 0 0 0 0 0 0 4.7142 4.9330 -4.2795 H 0 0 0 0 0 0 4.6258 3.2634 -4.8354 H 0 0 0 0 0 0 2.5971 1.8026 -4.0454 H 0 0 0 0 0 0 1.5293 2.9824 -4.7589 H 0 0 0 0 0 0 0.5097 1.4741 -2.9833 H 0 0 0 0 0 0 0.2237 3.1771 -2.7583 H 0 0 0 0 0 0 -0.5118 2.0451 1.7340 H 0 0 0 0 0 0 -2.7678 0.4638 1.4641 H 0 0 0 0 0 0 -2.7310 2.0196 2.2541 H 0 0 0 0 0 0 -3.8908 0.5341 -1.2306 H 0 0 0 0 0 0 -5.3315 2.5728 -2.3865 H 0 0 0 0 0 0 -4.9072 4.7191 -0.7103 H 0 0 0 0 0 0 1.2109 0.6936 2.4354 H 0 0 0 0 0 0 2.3621 1.8050 2.8882 H 0 0 0 0 0 0 4.5617 2.6792 -2.3633 H 0 0 0 0 0 0 4.3073 4.2818 -1.7189 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 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 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02558527 > 2_S_21_4_1_3 > 8.79251 > 9.0327e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC02558527-1445 $$$$ ZINC02558529 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3333 -2.3039 -0.1441 C 0 0 0 0 0 0 -1.2511 -0.7902 -0.3862 C 0 0 0 0 0 0 0.1523 -0.1974 -0.1490 C 0 0 1 0 0 0 0.8649 -0.7499 -0.7639 H 0 0 0 0 0 0 0.2169 1.2752 -0.6093 C 0 0 0 0 0 0 1.6201 1.8984 -0.4612 C 0 0 0 0 0 0 2.2914 1.5388 0.8416 C 0 0 0 0 0 0 1.8019 0.5223 1.6226 C 0 0 0 0 0 0 2.7612 0.2709 3.0463 S 0 0 0 0 0 0 3.8414 1.5599 2.5962 C 0 0 0 0 0 0 3.4868 2.1312 1.3847 C 0 0 0 0 0 0 4.2501 3.2326 0.7033 C 0 0 0 0 0 0 3.7191 4.0704 -0.0243 O 0 0 0 0 0 0 5.5686 3.1954 0.9301 N 0 0 0 0 0 0 6.6309 3.9122 0.2321 C 0 0 0 0 0 0 6.5005 3.9326 -1.2601 C 0 0 0 0 0 0 5.8862 4.7698 -2.1501 C 0 0 0 0 0 0 6.1295 4.2320 -3.4443 C 0 0 0 0 0 0 6.8748 3.1044 -3.2482 C 0 0 0 0 0 0 7.1093 2.9084 -1.9219 O 0 0 0 0 0 0 4.8875 1.8525 3.4698 N 0 0 0 0 0 0 0.6051 -0.3191 1.3228 C 0 0 0 0 0 0 -2.3263 -2.6806 -0.3906 H 0 0 0 0 0 0 -0.6136 -2.8426 -0.7612 H 0 0 0 0 0 0 -1.1394 -2.5569 0.8982 H 0 0 0 0 0 0 -1.9825 -0.2795 0.2418 H 0 0 0 0 0 0 -1.5517 -0.5941 -1.4164 H 0 0 0 0 0 0 -0.1172 1.3767 -1.6423 H 0 0 0 0 0 0 -0.4834 1.8545 -0.0057 H 0 0 0 0 0 0 2.2481 1.5692 -1.2898 H 0 0 0 0 0 0 1.5242 2.9789 -0.5671 H 0 0 0 0 0 0 5.8412 2.4833 1.5983 H 0 0 0 0 0 0 6.6507 4.9367 0.6048 H 0 0 0 0 0 0 7.5861 3.4664 0.5097 H 0 0 0 0 0 0 5.3167 5.6513 -1.8923 H 0 0 0 0 0 0 5.7946 4.6172 -4.3964 H 0 0 0 0 0 0 7.2982 2.3599 -3.9068 H 0 0 0 0 0 0 5.0033 2.8278 3.7123 H 0 0 0 0 0 0 4.8990 1.2762 4.3019 H 0 0 0 0 0 0 -0.2062 -0.0119 1.9837 H 0 0 0 0 0 0 0.8201 -1.3603 1.5643 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 22 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 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 10 11 2 0 0 0 10 21 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 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 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02558529 > 3_S_22_5_2_4 > 10.1293 > 0.000197838 > 1 > 3_S_22_5_2_4 > 3_S_22_5_2_4 > ZINC02558529-1446 $$$$ ZINC02558530 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.6672 0.3963 2.7438 C 0 0 0 0 0 0 -2.2747 0.8246 1.4453 C 0 0 0 0 0 0 -0.9527 1.1706 1.5349 C 0 0 0 0 0 0 -0.5041 0.9825 2.8071 O 0 0 0 0 0 0 -1.5566 0.5122 3.5301 C 0 0 0 0 0 0 0.0542 1.6904 0.5615 C 0 0 0 0 0 0 -0.5494 1.9791 -0.7268 N 0 0 0 0 0 0 0.1175 2.2400 -1.8525 C 0 0 0 0 0 0 1.3466 2.2913 -1.8906 O 0 0 0 0 0 0 -0.7660 2.5202 -3.0373 C 0 0 0 0 0 0 -0.4290 3.4517 -4.0890 C 0 0 0 0 0 0 -1.3995 3.5040 -5.0703 C 0 0 0 0 0 0 -2.7297 2.4408 -4.7221 S 0 0 0 0 0 0 -1.9839 1.8992 -3.2529 C 0 0 0 0 0 0 -2.6615 0.9318 -2.5116 N 0 0 0 0 0 0 -1.4206 4.2881 -6.3469 C 0 0 0 0 0 0 -0.0527 4.3493 -7.0375 C 0 0 0 0 0 0 0.8876 5.4074 -6.4375 C 0 0 0 0 0 0 0.7867 5.5757 -4.9106 C 0 0 0 0 0 0 0.8522 4.2634 -4.1121 C 0 0 0 0 0 0 -3.6389 0.0479 3.0631 H 0 0 0 0 0 0 -2.8867 0.8726 0.5557 H 0 0 0 0 0 0 -1.3492 0.3141 4.5721 H 0 0 0 0 0 0 0.8545 0.9587 0.4384 H 0 0 0 0 0 0 0.5145 2.5992 0.9515 H 0 0 0 0 0 0 -1.5560 1.9221 -0.8180 H 0 0 0 0 0 0 -2.1119 0.1424 -2.1970 H 0 0 0 0 0 0 -3.5255 0.6185 -2.9357 H 0 0 0 0 0 0 -2.1262 3.8184 -7.0333 H 0 0 0 0 0 0 -1.8102 5.2910 -6.1694 H 0 0 0 0 0 0 0.4132 3.3629 -7.0086 H 0 0 0 0 0 0 -0.1909 4.5798 -8.0945 H 0 0 0 0 0 0 1.9139 5.1625 -6.7141 H 0 0 0 0 0 0 0.6793 6.3735 -6.8991 H 0 0 0 0 0 0 1.6163 6.2110 -4.5978 H 0 0 0 0 0 0 -0.1147 6.1260 -4.6379 H 0 0 0 0 0 0 1.6787 3.6500 -4.4730 H 0 0 0 0 0 0 1.1219 4.5431 -3.0937 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 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02558530 > 14.405 > 9.49312e-05 > 1 > ZINC02558530-1447 $$$$ ZINC02558531 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6757 6.7896 6.4195 C 0 0 0 0 0 0 0.3131 6.8130 6.0119 C 0 0 0 0 0 0 -0.2518 5.6585 6.4794 C 0 0 0 0 0 0 0.6762 4.9199 7.1509 O 0 0 0 0 0 0 1.8421 5.6207 7.1060 C 0 0 0 0 0 0 -1.6246 5.0640 6.4011 C 0 0 0 0 0 0 -1.8544 4.2116 5.2393 N 0 0 0 0 0 0 -1.5084 4.4343 3.9656 C 0 0 0 0 0 0 -1.1255 5.5313 3.5609 O 0 0 0 0 0 0 -1.5960 3.2118 3.0901 C 0 0 0 0 0 0 -0.6692 2.9187 2.0168 C 0 0 0 0 0 0 -0.9583 1.7071 1.4062 C 0 0 0 0 0 0 -2.3803 0.9669 2.0806 S 0 0 0 0 0 0 -2.5796 2.2497 3.2244 C 0 0 0 0 0 0 -3.6664 2.1664 4.0935 N 0 0 0 0 0 0 -0.2806 0.9755 0.2848 C 0 0 0 0 0 0 -0.5147 1.5669 -1.1164 C 0 0 0 0 0 0 -0.4295 3.0998 -1.2179 C 0 0 0 0 0 0 0.9469 3.7055 -0.8905 C 0 0 0 0 0 0 1.4602 3.5213 0.5539 C 0 0 0 0 0 0 0.4626 3.8821 1.6722 C 0 0 0 0 0 0 2.4381 7.5304 6.2277 H 0 0 0 0 0 0 -0.1948 7.5700 5.4316 H 0 0 0 0 0 0 2.6814 5.1527 7.6001 H 0 0 0 0 0 0 -2.3632 5.8660 6.3860 H 0 0 0 0 0 0 -1.8228 4.4809 7.3005 H 0 0 0 0 0 0 -2.2168 3.2801 5.4036 H 0 0 0 0 0 0 -4.2656 1.3658 3.9379 H 0 0 0 0 0 0 -4.2142 3.0078 4.2177 H 0 0 0 0 0 0 -0.6415 -0.0537 0.2666 H 0 0 0 0 0 0 0.7783 0.8531 0.4911 H 0 0 0 0 0 0 0.1678 1.1016 -1.8283 H 0 0 0 0 0 0 -1.5172 1.2796 -1.4361 H 0 0 0 0 0 0 -0.6851 3.3815 -2.2401 H 0 0 0 0 0 0 -1.2014 3.5637 -0.6031 H 0 0 0 0 0 0 1.6910 3.3147 -1.5854 H 0 0 0 0 0 0 0.8914 4.7757 -1.0947 H 0 0 0 0 0 0 1.9124 2.5488 0.7208 H 0 0 0 0 0 0 2.3047 4.2041 0.6563 H 0 0 0 0 0 0 1.0482 4.0549 2.5763 H 0 0 0 0 0 0 0.0411 4.8552 1.4184 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 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 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 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02558531 > 15.2756 > 9.39568e-05 > 1 > ZINC02558531-1448 $$$$ ZINC02561669 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7597 1.5042 4.8574 C 0 0 0 0 0 0 -1.6234 1.8198 3.4030 C 0 0 0 0 0 0 -2.2246 2.7909 2.6489 C 0 0 0 0 0 0 -1.7380 2.6751 1.3183 C 0 0 0 0 0 0 -0.8738 1.6190 1.2823 C 0 0 0 0 0 0 -0.7862 1.0943 2.5632 N 0 0 0 0 0 0 0.0151 -0.0012 2.9429 C 0 0 0 0 0 0 -0.5715 -1.2667 3.1387 C 0 0 0 0 0 0 0.2306 -2.3627 3.5112 C 0 0 0 0 0 0 1.6185 -2.1918 3.6876 C 0 0 0 0 0 0 2.2044 -0.9251 3.4905 C 0 0 0 0 0 0 1.4022 0.1707 3.1177 C 0 0 0 0 0 0 2.3808 -3.2333 4.0414 N 0 0 0 0 0 0 -0.1325 1.0741 0.1015 C 0 0 0 0 0 0 -0.6810 1.6256 -1.2452 C 0 0 0 0 0 0 -1.1161 3.1179 -1.1181 C 0 0 0 0 0 0 -2.0182 3.4357 0.0847 C 0 0 0 0 0 0 -2.8832 4.3066 0.0150 O 0 0 0 0 0 0 0.4163 1.5250 -2.3225 C 0 0 0 0 0 0 -1.8803 0.7620 -1.6945 C 0 0 0 0 0 0 -0.7863 1.4968 5.3484 H 0 0 0 0 0 0 -2.3812 2.2456 5.3597 H 0 0 0 0 0 0 -2.2214 0.5274 5.0019 H 0 0 0 0 0 0 -2.9354 3.5212 3.0085 H 0 0 0 0 0 0 -1.6350 -1.3930 3.0000 H 0 0 0 0 0 0 -0.2298 -3.3288 3.6570 H 0 0 0 0 0 0 3.2667 -0.7817 3.6219 H 0 0 0 0 0 0 1.8463 1.1435 2.9669 H 0 0 0 0 0 0 3.3643 -3.1245 4.2434 H 0 0 0 0 0 0 1.9784 -4.1344 4.2556 H 0 0 0 0 0 0 -0.1490 -0.0169 0.1076 H 0 0 0 0 0 0 0.9160 1.3539 0.2131 H 0 0 0 0 0 0 -0.2329 3.7477 -1.0146 H 0 0 0 0 0 0 -1.6228 3.4448 -2.0258 H 0 0 0 0 0 0 0.7557 0.4963 -2.4508 H 0 0 0 0 0 0 0.0568 1.8744 -3.2913 H 0 0 0 0 0 0 1.2887 2.1265 -2.0635 H 0 0 0 0 0 0 -2.6785 0.7604 -0.9507 H 0 0 0 0 0 0 -2.3073 1.1263 -2.6296 H 0 0 0 0 0 0 -1.5885 -0.2769 -1.8530 H 0 0 0 0 0 0 1 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 17 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 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 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 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02561669 > 16.9222 > 0.000146377 > 1 > ZINC02561669-1449 $$$$ ZINC02561986 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1326 -2.2996 9.1623 C 0 0 0 0 0 0 1.9240 -1.4776 8.1618 C 0 0 0 0 0 0 1.3155 -1.0600 6.9586 C 0 0 0 0 0 0 2.0405 -0.2980 6.0166 C 0 0 0 0 0 0 3.3868 0.0352 6.2778 C 0 0 0 0 0 0 3.9956 -0.3783 7.4782 C 0 0 0 0 0 0 3.2697 -1.1312 8.4207 C 0 0 0 0 0 0 4.0465 -1.6216 9.8838 Cl 0 0 0 0 0 0 1.3934 0.1207 4.7601 C 0 0 0 0 0 0 2.0535 0.1752 3.5826 C 0 0 0 0 0 0 1.3897 0.6673 2.3822 C 0 0 0 0 0 0 0.1092 1.1014 2.4585 C 0 0 0 0 0 0 -0.6906 1.6151 1.2710 C 0 0 0 0 0 0 -0.1033 1.1318 -0.0696 C 0 0 2 0 0 0 -0.2914 0.0587 -0.1448 H 0 0 0 0 0 0 1.4236 1.3369 -0.1098 C 0 0 0 0 0 0 2.1183 0.6940 1.0944 C 0 0 0 0 0 0 3.2592 0.2538 0.9524 O 0 0 0 0 0 0 -0.7946 1.8043 -1.2648 C 0 0 0 0 0 0 -0.5683 1.0766 3.6718 N 0 0 0 0 0 0 0.0809 0.5795 4.8298 N 0 0 0 0 0 0 1.6169 -3.2628 9.3266 H 0 0 0 0 0 0 1.0734 -1.7784 10.1181 H 0 0 0 0 0 0 0.1167 -2.4875 8.8148 H 0 0 0 0 0 0 0.2935 -1.3394 6.7487 H 0 0 0 0 0 0 3.9558 0.6176 5.5679 H 0 0 0 0 0 0 5.0242 -0.1175 7.6785 H 0 0 0 0 0 0 3.0825 -0.1488 3.5183 H 0 0 0 0 0 0 -0.6737 2.7055 1.3080 H 0 0 0 0 0 0 -1.7346 1.3108 1.3591 H 0 0 0 0 0 0 1.8409 0.9114 -1.0226 H 0 0 0 0 0 0 1.6655 2.3995 -0.1121 H 0 0 0 0 0 0 -0.4066 1.4215 -2.2095 H 0 0 0 0 0 0 -1.8692 1.6192 -1.2537 H 0 0 0 0 0 0 -0.6430 2.8843 -1.2577 H 0 0 0 0 0 0 -1.5333 1.3745 3.7367 H 0 0 0 0 0 0 -0.3485 0.7189 5.7358 H 0 0 0 0 0 0 1 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 9 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 9 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 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 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 37 1 0 0 0 M END > ZINC02561986 > 14_R_16_13_19_15 > 22.3813 > 0.000145049 > 1 > 14_R_16_13_19_15 > 14_R_16_13_19_15 > ZINC02561986-1450 $$$$ ZINC02562057 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.2493 -4.0595 2.3615 C 0 0 0 0 0 0 -2.5502 -2.7184 2.3647 C 0 0 0 0 0 0 -2.2817 -2.0305 1.1751 C 0 0 0 0 0 0 -1.6152 -0.8052 1.3117 C 0 0 0 0 0 0 -1.2851 -0.3026 2.5186 N 0 0 0 0 0 0 -1.6037 -1.0456 3.5565 C 0 0 0 0 0 0 -2.2045 -2.2203 3.5642 N 0 0 0 0 0 0 -1.2637 -0.5492 4.7707 N 0 0 0 0 0 0 -1.2953 -0.0604 0.2029 O 0 0 0 0 0 0 -0.0053 0.3913 0.0802 C 0 0 0 0 0 0 0.2546 1.7644 -0.1343 C 0 0 0 0 0 0 1.5838 2.2357 -0.2623 C 0 0 0 0 0 0 2.6722 1.3389 -0.1804 C 0 0 0 0 0 0 2.3864 -0.0218 0.0250 C 0 0 0 0 0 0 1.0912 -0.4910 0.1465 C 0 0 0 0 0 0 1.0354 -1.8446 0.3301 O 0 0 0 0 0 0 2.3761 -2.3526 0.4307 C 0 0 0 0 0 0 3.3377 -1.1601 0.1530 C 0 0 0 0 0 0 2.5423 -2.8972 1.8571 C 0 0 0 0 0 0 2.5245 -3.4662 -0.6154 C 0 0 0 0 0 0 -4.3282 -3.9183 2.4208 H 0 0 0 0 0 0 -3.0202 -4.6132 1.4513 H 0 0 0 0 0 0 -2.9339 -4.6617 3.2140 H 0 0 0 0 0 0 -2.5442 -2.4163 0.2021 H 0 0 0 0 0 0 -0.5838 0.1912 4.7649 H 0 0 0 0 0 0 -1.2540 -1.2104 5.5273 H 0 0 0 0 0 0 -0.5707 2.4585 -0.1908 H 0 0 0 0 0 0 1.7654 3.2890 -0.4190 H 0 0 0 0 0 0 3.6901 1.6891 -0.2719 H 0 0 0 0 0 0 4.0425 -0.9841 0.9661 H 0 0 0 0 0 0 3.8966 -1.2787 -0.7758 H 0 0 0 0 0 0 1.8200 -3.6879 2.0614 H 0 0 0 0 0 0 3.5406 -3.3055 2.0150 H 0 0 0 0 0 0 2.3801 -2.1112 2.5956 H 0 0 0 0 0 0 2.3442 -3.0844 -1.6207 H 0 0 0 0 0 0 3.5245 -3.8997 -0.5955 H 0 0 0 0 0 0 1.8081 -4.2686 -0.4376 H 0 0 0 0 0 0 1 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 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 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 18 1 0 0 0 14 15 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 17 20 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 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02562057 > -126.804 > 0.000151592 > 1 > ZINC02562057-1451 $$$$ ZINC02567739 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2690 -4.5998 -2.4135 C 0 0 0 0 0 0 2.3405 -3.4951 -2.2963 C 0 0 0 0 0 0 2.9637 -3.2595 -3.6829 C 0 0 0 0 0 0 3.4600 -3.8864 -1.3085 C 0 0 0 0 0 0 1.7589 -2.2286 -1.9607 O 0 0 0 0 0 0 1.0965 -1.9722 -0.8118 C 0 0 0 0 0 0 0.8933 -2.7657 0.1046 O 0 0 0 0 0 0 0.6910 -0.6583 -0.8399 N 0 0 0 0 0 0 -0.0787 0.0023 0.2080 C 0 0 1 0 0 0 0.3309 -0.2693 1.1824 H 0 0 0 0 0 0 -0.0018 1.5331 0.0119 C 0 0 0 0 0 0 1.3785 2.1114 -0.0885 C 0 0 0 0 0 0 2.1081 2.5886 0.9451 C 0 0 0 0 0 0 3.3333 3.0248 0.4817 N 0 0 0 0 0 0 4.0399 3.4172 1.0879 H 0 0 0 0 0 0 3.4552 2.8564 -0.8815 C 0 0 0 0 0 0 2.2099 2.2810 -1.2784 C 0 0 0 0 0 0 2.0409 2.0057 -2.6567 C 0 0 0 0 0 0 3.0635 2.2788 -3.5884 C 0 0 0 0 0 0 4.2832 2.8401 -3.1622 C 0 0 0 0 0 0 4.4822 3.1337 -1.8006 C 0 0 0 0 0 0 -1.5448 -0.4431 0.1220 C 0 0 0 0 0 0 -2.2684 -0.2155 -0.8470 O 0 0 0 0 0 0 0.4692 -4.3057 -3.0939 H 0 0 0 0 0 0 1.6994 -5.5272 -2.7919 H 0 0 0 0 0 0 0.8120 -4.8317 -1.4513 H 0 0 0 0 0 0 3.7149 -2.4693 -3.6510 H 0 0 0 0 0 0 3.4492 -4.1598 -4.0610 H 0 0 0 0 0 0 2.2087 -2.9623 -4.4118 H 0 0 0 0 0 0 3.0722 -4.0964 -0.3115 H 0 0 0 0 0 0 3.9821 -4.7839 -1.6410 H 0 0 0 0 0 0 4.1997 -3.0910 -1.2125 H 0 0 0 0 0 0 0.9319 -0.1441 -1.6706 H 0 0 0 0 0 0 -0.5455 1.8365 -0.8846 H 0 0 0 0 0 0 -0.5115 2.0228 0.8428 H 0 0 0 0 0 0 1.7707 2.6072 1.9720 H 0 0 0 0 0 0 1.1089 1.5831 -3.0017 H 0 0 0 0 0 0 2.9090 2.0594 -4.6352 H 0 0 0 0 0 0 5.0632 3.0491 -3.8797 H 0 0 0 0 0 0 5.4134 3.5684 -1.4692 H 0 0 0 0 0 0 -1.8765 -0.9961 1.0008 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 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 M END > ZINC02567739 > 9_S_8_22_11_10 > -24.0367 > 5.3808e-05 > 1 > 9_S_8_22_11_10 > 9_S_8_22_11_10 > ZINC02567739-1452 $$$$ ZINC02569321 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2406 1.7018 -0.5173 C 0 0 0 0 0 0 -0.0064 0.3444 -0.1877 C 0 0 0 0 0 0 1.0628 -0.5718 -0.0498 C 0 0 0 0 0 0 2.3680 -0.0862 -0.2472 C 0 0 0 0 0 0 2.6043 1.2379 -0.5684 C 0 0 0 0 0 0 1.5616 2.1681 -0.7129 C 0 0 0 0 0 0 4.0616 1.4537 -0.7121 C 0 0 0 0 0 0 4.6169 2.5100 -1.0015 O 0 0 0 0 0 0 4.6344 0.2720 -0.4426 N 0 0 0 0 0 0 3.6881 -0.8170 -0.1903 C 0 0 2 0 0 0 3.7461 -1.7749 -1.2142 O 0 0 0 0 0 0 3.9458 -1.4867 1.4772 S 0 0 0 0 0 0 5.6546 -2.0986 1.3920 C 0 0 0 0 0 0 5.7667 -3.4725 2.0768 C 0 0 0 0 0 0 7.2097 -4.0030 2.0408 C 0 0 0 0 0 0 8.1887 -2.9982 2.6691 C 0 0 0 0 0 0 8.0786 -1.6205 1.9964 C 0 0 0 0 0 0 6.6335 -1.0967 2.0346 C 0 0 0 0 0 0 -0.5879 2.3885 -0.6172 H 0 0 0 0 0 0 -1.0226 0.0083 -0.0372 H 0 0 0 0 0 0 0.8876 -1.6064 0.2088 H 0 0 0 0 0 0 1.7699 3.1993 -0.9622 H 0 0 0 0 0 0 5.6280 0.1293 -0.4799 H 0 0 0 0 0 0 2.8691 -1.8572 -1.5589 H 0 0 0 0 0 0 5.9127 -2.2269 0.3397 H 0 0 0 0 0 0 5.4315 -3.3967 3.1122 H 0 0 0 0 0 0 5.1007 -4.1857 1.5894 H 0 0 0 0 0 0 7.5004 -4.2021 1.0084 H 0 0 0 0 0 0 7.2677 -4.9572 2.5660 H 0 0 0 0 0 0 9.2102 -3.3724 2.5884 H 0 0 0 0 0 0 7.9804 -2.9026 3.7359 H 0 0 0 0 0 0 8.4170 -1.6897 0.9617 H 0 0 0 0 0 0 8.7439 -0.9117 2.4911 H 0 0 0 0 0 0 6.5814 -0.1320 1.5304 H 0 0 0 0 0 0 6.3415 -0.9138 3.0699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC02569321 > 10_S_12_11_9_4 > -15.1488 > 7.8464e-05 > 1 > 10_S_12_11_9_4 > 10_S_12_11_9_4 > ZINC02569321-1453 $$$$ ZINC02573410 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.5158 3.5793 -1.3965 C 0 0 0 0 0 0 -3.4626 2.8616 -0.7707 O 0 0 0 0 0 0 -3.7099 1.5695 -0.3509 C 0 0 0 0 0 0 -4.9389 0.8940 -0.5572 C 0 0 0 0 0 0 -5.1142 -0.4254 -0.0990 C 0 0 0 0 0 0 -4.0683 -1.0829 0.5726 C 0 0 0 0 0 0 -2.8440 -0.4230 0.7834 C 0 0 0 0 0 0 -2.6584 0.8993 0.3146 C 0 0 0 0 0 0 -1.4624 1.6376 0.5047 N 0 0 0 0 0 0 -0.2069 1.2160 0.7153 C 0 0 0 0 0 0 0.1036 0.0367 0.8868 O 0 0 0 0 0 0 0.7911 2.3381 0.7975 C 0 0 0 0 0 0 1.9763 2.2920 1.6162 C 0 0 0 0 0 0 2.7097 3.4509 1.5497 C 0 0 0 0 0 0 1.9982 4.6170 0.4806 S 0 0 0 0 0 0 0.6909 3.5321 0.1005 C 0 0 0 0 0 0 -0.2591 3.9792 -0.8166 N 0 0 0 0 0 0 3.9676 3.7346 2.3018 C 0 0 0 0 0 0 4.1395 2.7777 3.4918 C 0 0 0 0 0 0 3.8313 1.3259 3.0827 C 0 0 0 0 0 0 2.4049 1.1552 2.5166 C 0 0 0 0 0 0 -4.1699 4.5837 -1.6406 H 0 0 0 0 0 0 -4.8251 3.1022 -2.3274 H 0 0 0 0 0 0 -5.3782 3.6795 -0.7361 H 0 0 0 0 0 0 -5.7652 1.3656 -1.0656 H 0 0 0 0 0 0 -6.0542 -0.9331 -0.2604 H 0 0 0 0 0 0 -4.2029 -2.0936 0.9301 H 0 0 0 0 0 0 -2.0625 -0.9466 1.3133 H 0 0 0 0 0 0 -1.5286 2.6322 0.3149 H 0 0 0 0 0 0 -0.7299 3.3396 -1.4448 H 0 0 0 0 0 0 -0.0935 4.8788 -1.2485 H 0 0 0 0 0 0 4.8148 3.6289 1.6232 H 0 0 0 0 0 0 3.9765 4.7685 2.6489 H 0 0 0 0 0 0 5.1463 2.8615 3.9021 H 0 0 0 0 0 0 3.4542 3.0690 4.2890 H 0 0 0 0 0 0 4.5477 1.0315 2.3144 H 0 0 0 0 0 0 3.9862 0.6441 3.9193 H 0 0 0 0 0 0 2.3603 0.2020 1.9896 H 0 0 0 0 0 0 1.7009 1.0736 3.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 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 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 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 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 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02573410 > 26.2196 > 0.000102732 > 1 > ZINC02573410-1454 $$$$ ZINC02573673 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.8795 3.8683 1.6008 C 0 0 0 0 0 0 -3.4306 3.3611 0.2193 C 0 0 0 0 0 0 -3.8464 1.8762 0.0044 C 0 0 0 0 0 0 -2.5813 0.9741 0.1257 C 0 0 1 0 0 0 -1.4572 1.9857 0.0963 C 0 0 0 0 0 0 -1.9238 3.2957 0.1539 C 0 0 0 0 0 0 -1.0298 4.3831 0.1521 C 0 0 0 0 0 0 0.3550 4.1179 0.0844 C 0 0 0 0 0 0 0.8285 2.7879 0.0210 C 0 0 0 0 0 0 -0.0789 1.7063 0.0297 C 0 0 0 0 0 0 2.1700 2.5573 -0.0490 O 0 0 0 0 0 0 -2.5628 0.2729 1.5008 C 0 0 0 0 0 0 -2.4912 -0.0073 -1.0585 C 0 0 0 0 0 0 -2.7081 -1.3991 -0.9063 C 0 0 0 0 0 0 -2.6255 -2.2668 -2.0132 C 0 0 0 0 0 0 -2.3283 -1.7562 -3.2907 C 0 0 0 0 0 0 -2.1162 -0.3772 -3.4586 C 0 0 0 0 0 0 -2.1995 0.4887 -2.3519 C 0 0 0 0 0 0 -2.2460 -2.5871 -4.3681 O 0 0 0 0 0 0 -3.9964 4.2715 -0.8862 C 0 0 0 0 0 0 -3.5248 4.8829 1.7847 H 0 0 0 0 0 0 -4.9664 3.8792 1.6859 H 0 0 0 0 0 0 -3.4916 3.2392 2.4021 H 0 0 0 0 0 0 -4.2439 1.7804 -1.0069 H 0 0 0 0 0 0 -4.6619 1.5566 0.6538 H 0 0 0 0 0 0 -1.3914 5.3993 0.2011 H 0 0 0 0 0 0 1.0589 4.9372 0.0792 H 0 0 0 0 0 0 0.2601 0.6822 -0.0188 H 0 0 0 0 0 0 2.3869 1.6420 -0.1311 H 0 0 0 0 0 0 -2.5779 1.0013 2.3117 H 0 0 0 0 0 0 -3.4291 -0.3728 1.6417 H 0 0 0 0 0 0 -1.6629 -0.3296 1.6274 H 0 0 0 0 0 0 -2.9410 -1.8299 0.0544 H 0 0 0 0 0 0 -2.7937 -3.3236 -1.8685 H 0 0 0 0 0 0 -1.8893 0.0188 -4.4378 H 0 0 0 0 0 0 -2.0350 1.5464 -2.5017 H 0 0 0 0 0 0 -2.4055 -3.4944 -4.1613 H 0 0 0 0 0 0 -3.6664 3.9471 -1.8740 H 0 0 0 0 0 0 -5.0866 4.2667 -0.8832 H 0 0 0 0 0 0 -3.6728 5.3047 -0.7588 H 0 0 0 0 0 0 1 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 12 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 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 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02573673 > 4_S_5_13_3_12 > 6.11769 > 0.000134485 > 1 > 4_S_5_13_3_12 > 4_S_5_13_3_12 > ZINC02573673-1455 $$$$ ZINC02575559 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.3939 9.3481 -0.2172 C 0 0 0 0 0 0 3.2362 9.0527 0.7446 C 0 0 0 0 0 0 2.5810 7.8449 0.3845 O 0 0 0 0 0 0 2.9794 6.6641 0.8890 C 0 0 0 0 0 0 3.9205 6.5548 1.6798 O 0 0 0 0 0 0 2.1846 5.4987 0.4025 C 0 0 0 0 0 0 2.3797 4.1851 0.7450 C 0 0 0 0 0 0 1.4250 3.4357 0.0589 N 0 0 0 0 0 0 0.6101 4.2253 -0.6792 N 0 0 0 0 0 0 1.0669 5.4490 -0.4856 C 0 0 0 0 0 0 0.2893 6.8217 -1.2893 S 0 0 0 0 0 0 -1.0372 6.1044 -2.2949 C 0 0 0 0 0 0 1.2073 2.0348 0.0561 C 0 0 0 0 0 0 -0.1029 1.5254 0.1922 C 0 0 0 0 0 0 -0.3292 0.1349 0.1872 C 0 0 0 0 0 0 0.7528 -0.7543 0.0383 C 0 0 0 0 0 0 2.0603 -0.2527 -0.1112 C 0 0 0 0 0 0 2.2868 1.1379 -0.1055 C 0 0 0 0 0 0 3.2877 3.5660 1.6022 N 0 0 0 0 0 0 4.8715 10.2956 0.0319 H 0 0 0 0 0 0 5.1554 8.5692 -0.1692 H 0 0 0 0 0 0 4.0403 9.4113 -1.2465 H 0 0 0 0 0 0 2.5056 9.8599 0.6914 H 0 0 0 0 0 0 3.5874 9.0210 1.7773 H 0 0 0 0 0 0 -0.6240 5.4013 -3.0184 H 0 0 0 0 0 0 -1.7450 5.5703 -1.6609 H 0 0 0 0 0 0 -1.5713 6.8866 -2.8334 H 0 0 0 0 0 0 -0.9346 2.2068 0.3011 H 0 0 0 0 0 0 -1.3339 -0.2477 0.2940 H 0 0 0 0 0 0 0.5784 -1.8209 0.0313 H 0 0 0 0 0 0 2.8892 -0.9342 -0.2369 H 0 0 0 0 0 0 3.2899 1.5169 -0.2381 H 0 0 0 0 0 0 3.2487 2.5841 1.8347 H 0 0 0 0 0 0 3.9607 4.1058 2.1319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02575559 > 22.29 > 0.000104762 > 1 > ZINC02575559-1456 $$$$ ZINC02576980 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2199 -0.7386 0.0969 C 0 0 0 0 0 0 0.0034 -0.0376 0.1166 C 0 0 0 0 0 0 0.0025 1.3665 0.1007 C 0 0 0 0 0 0 1.2175 2.0896 0.0658 C 0 0 0 0 0 0 2.4476 1.3796 0.0585 C 0 0 0 0 0 0 2.4432 -0.0407 0.0646 C 0 0 0 0 0 0 3.7339 -0.8477 0.0544 C 0 0 0 0 0 0 4.9583 -0.0385 -0.3871 C 0 0 0 0 0 0 5.0052 1.3080 0.3364 C 0 0 0 0 0 0 3.7660 2.1544 0.0166 C 0 0 0 0 0 0 1.1817 3.5672 0.0452 C 0 0 0 0 0 0 1.1992 4.2788 1.2673 C 0 0 0 0 0 0 1.1705 5.6826 1.2807 C 0 0 0 0 0 0 1.1246 6.3949 0.0714 C 0 0 0 0 0 0 1.1037 5.7085 -1.1586 C 0 0 0 0 0 0 1.1227 4.2885 -1.1769 C 0 0 0 0 0 0 1.1075 3.5261 -2.5032 C 0 0 0 0 0 0 0.7202 4.3808 -3.7173 C 0 0 0 0 0 0 1.4326 5.7336 -3.6925 C 0 0 0 0 0 0 1.0438 6.5274 -2.4405 C 0 0 0 0 0 0 1.2446 3.6085 2.4546 O 0 0 0 0 0 0 -1.1916 2.0258 0.1194 O 0 0 0 0 0 0 1.2087 -1.8188 0.1086 H 0 0 0 0 0 0 -0.9322 -0.5769 0.1424 H 0 0 0 0 0 0 3.8935 -1.2292 1.0638 H 0 0 0 0 0 0 3.6166 -1.7184 -0.5921 H 0 0 0 0 0 0 4.9106 0.1361 -1.4629 H 0 0 0 0 0 0 5.8701 -0.6079 -0.2042 H 0 0 0 0 0 0 5.9106 1.8574 0.0762 H 0 0 0 0 0 0 5.0512 1.1294 1.4116 H 0 0 0 0 0 0 3.8676 2.5792 -0.9826 H 0 0 0 0 0 0 3.7300 2.9973 0.7077 H 0 0 0 0 0 0 1.1853 6.2131 2.2216 H 0 0 0 0 0 0 1.1035 7.4748 0.0936 H 0 0 0 0 0 0 2.1044 3.1119 -2.6572 H 0 0 0 0 0 0 0.4267 2.6764 -2.4417 H 0 0 0 0 0 0 0.9411 3.8422 -4.6394 H 0 0 0 0 0 0 -0.3576 4.5494 -3.7093 H 0 0 0 0 0 0 2.5110 5.5690 -3.6988 H 0 0 0 0 0 0 1.2005 6.3095 -4.5889 H 0 0 0 0 0 0 0.0244 6.9006 -2.5473 H 0 0 0 0 0 0 1.6872 7.4032 -2.3463 H 0 0 0 0 0 0 1.2570 2.6697 2.3272 H 0 0 0 0 0 0 -1.0736 2.9658 0.1099 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 11 1 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 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 31 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 21 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 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 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC02576980 > 12.6755 > 0.000144334 > 1 > ZINC02576980-1457 $$$$ ZINC02578733 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4010 4.1749 1.2518 C 0 0 0 0 0 0 1.0904 3.6377 -0.0086 C 0 0 2 0 0 0 0.5217 3.9623 -0.8808 H 0 0 0 0 0 0 1.1124 2.1158 -0.0269 C 0 0 0 0 0 0 -0.0787 1.3789 -0.1762 C 0 0 0 0 0 0 -0.0561 -0.0382 -0.1655 C 0 0 0 0 0 0 1.1765 -0.7135 -0.0031 C 0 0 0 0 0 0 2.3693 0.0385 0.1432 C 0 0 0 0 0 0 2.3316 1.4463 0.1319 C 0 0 0 0 0 0 3.5398 2.2491 0.2511 C 0 0 0 0 0 0 3.5304 3.5935 0.1490 C 0 0 0 0 0 0 2.3650 4.2939 -0.0869 O 0 0 0 0 0 0 4.7576 4.4139 0.2020 C 0 0 0 0 0 0 6.0274 3.8797 -0.1177 C 0 0 0 0 0 0 7.1786 4.6887 -0.0417 C 0 0 0 0 0 0 7.0688 6.0353 0.3573 C 0 0 0 0 0 0 5.8085 6.5718 0.6777 C 0 0 0 0 0 0 4.6573 5.7644 0.6004 C 0 0 0 0 0 0 8.1758 6.8266 0.4351 O 0 0 0 0 0 0 1.1385 -2.0929 -0.0002 O 0 0 0 0 0 0 2.3549 -2.8048 0.1662 C 0 0 0 0 0 0 -1.1846 -0.8198 -0.3047 O 0 0 0 0 0 0 -2.4384 -0.1770 -0.4755 C 0 0 0 0 0 0 0.3638 5.2641 1.2376 H 0 0 0 0 0 0 -0.6221 3.8095 1.3375 H 0 0 0 0 0 0 0.9418 3.8727 2.1490 H 0 0 0 0 0 0 -1.0007 1.9253 -0.2948 H 0 0 0 0 0 0 3.3253 -0.4463 0.2618 H 0 0 0 0 0 0 4.4609 1.7161 0.4294 H 0 0 0 0 0 0 6.1329 2.8550 -0.4390 H 0 0 0 0 0 0 8.1390 4.2652 -0.2945 H 0 0 0 0 0 0 5.7233 7.6044 0.9834 H 0 0 0 0 0 0 3.6950 6.1862 0.8514 H 0 0 0 0 0 0 8.9757 6.3882 0.1914 H 0 0 0 0 0 0 2.1487 -3.8749 0.1501 H 0 0 0 0 0 0 3.0551 -2.5924 -0.6428 H 0 0 0 0 0 0 2.8243 -2.5745 1.1235 H 0 0 0 0 0 0 -2.6885 0.4445 0.3853 H 0 0 0 0 0 0 -2.4547 0.4316 -1.3805 H 0 0 0 0 0 0 -3.2179 -0.9325 -0.5731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 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 22 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 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 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 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02578733 > 2_R_12_4_1_3 > 7.87477 > 8.86915e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC02578733-1458 $$$$ ZINC02580949 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.5184 2.5572 1.4215 C 0 0 0 0 0 0 -0.4707 1.7230 1.0029 C 0 0 0 0 0 0 0.7961 2.2671 0.7210 C 0 0 0 0 0 0 1.0599 3.6583 0.8412 C 0 0 0 0 0 0 -0.0172 4.4809 1.2850 C 0 0 0 0 0 0 -1.2880 3.9348 1.5642 C 0 0 0 0 0 0 0.1595 5.8631 1.4648 C 0 0 0 0 0 0 1.4095 6.4426 1.2223 C 0 0 0 0 0 0 2.4777 5.6455 0.7820 C 0 0 0 0 0 0 2.3406 4.2485 0.5522 C 0 0 0 0 0 0 3.5653 3.4250 0.0416 C 0 0 0 0 0 0 3.0749 2.6037 -1.5198 S 0 0 0 0 0 0 4.4371 1.4385 -1.7898 C 0 0 0 0 0 0 4.6072 0.4689 -0.6123 C 0 0 0 0 0 0 5.1744 1.1354 0.6489 C 0 0 0 0 0 0 4.0058 2.2985 1.4125 S 0 0 0 0 0 0 4.8355 4.2874 -0.2479 C 0 0 0 0 0 0 4.7881 5.2177 -1.4832 C 0 0 0 0 0 0 5.9511 6.2160 -1.5005 C 0 0 0 0 0 0 5.8667 6.9992 -2.6699 O 0 0 0 0 0 0 -2.4920 2.1425 1.6380 H 0 0 0 0 0 0 -0.6346 0.6606 0.8974 H 0 0 0 0 0 0 1.5596 1.5724 0.4147 H 0 0 0 0 0 0 -2.0945 4.5726 1.8950 H 0 0 0 0 0 0 -0.6587 6.4826 1.8017 H 0 0 0 0 0 0 1.5508 7.5029 1.3734 H 0 0 0 0 0 0 3.4077 6.1635 0.6246 H 0 0 0 0 0 0 5.3607 1.9814 -1.9891 H 0 0 0 0 0 0 4.2095 0.8759 -2.6954 H 0 0 0 0 0 0 5.2877 -0.3272 -0.9164 H 0 0 0 0 0 0 3.6577 -0.0186 -0.3863 H 0 0 0 0 0 0 6.1188 1.6337 0.4338 H 0 0 0 0 0 0 5.4004 0.3699 1.3916 H 0 0 0 0 0 0 5.0986 4.8519 0.6467 H 0 0 0 0 0 0 5.6929 3.6375 -0.4006 H 0 0 0 0 0 0 4.8265 4.6200 -2.3944 H 0 0 0 0 0 0 3.8442 5.7596 -1.5332 H 0 0 0 0 0 0 5.9136 6.8672 -0.6258 H 0 0 0 0 0 0 6.9092 5.6944 -1.4831 H 0 0 0 0 0 0 6.5711 7.6309 -2.6751 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 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02580949 > 13.9333 > 0.000100223 > 1 > ZINC02580949-1459 $$$$ ZINC02581494 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4592 10.3994 1.8646 C 0 0 0 0 0 0 1.8109 9.1789 1.5271 C 0 0 0 0 0 0 1.3869 8.6267 2.7064 C 0 0 0 0 0 0 1.7322 9.4298 3.7509 O 0 0 0 0 0 0 2.3830 10.5025 3.2243 C 0 0 0 0 0 0 0.6526 7.3760 3.0644 C 0 0 0 0 0 0 0.3226 6.5947 1.8864 N 0 0 0 0 0 0 -0.4757 5.5264 1.8634 C 0 0 0 0 0 0 -0.9959 5.0767 2.8838 O 0 0 0 0 0 0 -0.6155 4.8962 0.5048 C 0 0 0 0 0 0 -0.8715 3.4932 0.3000 C 0 0 0 0 0 0 -0.9139 3.1525 -1.0296 C 0 0 0 0 0 0 -0.6646 4.5210 -2.0662 S 0 0 0 0 0 0 -0.5127 5.5831 -0.6952 C 0 0 0 0 0 0 -0.3158 6.9387 -0.9573 N 0 0 0 0 0 0 -1.1262 1.7786 -1.5739 C 0 0 0 0 0 0 -0.8652 0.7038 -0.5070 C 0 0 0 0 0 0 -1.5234 1.0822 0.8323 C 0 0 0 0 0 0 -1.0329 2.4421 1.3747 C 0 0 0 0 0 0 2.9232 11.1118 1.1978 H 0 0 0 0 0 0 1.6734 8.7582 0.5411 H 0 0 0 0 0 0 2.7219 11.2353 3.9429 H 0 0 0 0 0 0 -0.2614 7.6293 3.6043 H 0 0 0 0 0 0 1.2593 6.7690 3.7379 H 0 0 0 0 0 0 0.6713 6.8957 0.9839 H 0 0 0 0 0 0 -0.2977 7.1606 -1.9449 H 0 0 0 0 0 0 -0.9306 7.5748 -0.4656 H 0 0 0 0 0 0 -0.4840 1.6103 -2.4391 H 0 0 0 0 0 0 -2.1535 1.6963 -1.9307 H 0 0 0 0 0 0 -1.2189 -0.2675 -0.8543 H 0 0 0 0 0 0 0.2101 0.6051 -0.3521 H 0 0 0 0 0 0 -2.6016 1.1383 0.6759 H 0 0 0 0 0 0 -1.3651 0.3026 1.5780 H 0 0 0 0 0 0 -0.0765 2.2995 1.8789 H 0 0 0 0 0 0 -1.7308 2.7745 2.1434 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02581494 > 11.0915 > 0.000137148 > 1 > ZINC02581494-1460 $$$$ ZINC02584871 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1035 1.0615 -0.1379 C 0 0 0 0 0 0 -0.6505 1.6345 1.1776 C 0 0 0 0 0 0 0.0629 1.1026 2.4375 C 0 0 1 0 0 0 0.0740 0.0134 2.3727 H 0 0 0 0 0 0 1.5254 1.5685 2.5350 C 0 0 0 0 0 0 -0.7080 1.4715 3.6984 C 0 0 0 0 0 0 -0.8949 2.8244 4.0567 C 0 0 0 0 0 0 -1.6047 3.1590 5.2259 C 0 0 0 0 0 0 -2.1322 2.1459 6.0518 C 0 0 0 0 0 0 -1.9531 0.7941 5.6916 C 0 0 0 0 0 0 -1.2426 0.4587 4.5229 C 0 0 0 0 0 0 -2.8770 2.5031 7.2638 C 0 0 0 0 0 0 -4.1264 3.0781 7.2755 C 0 0 0 0 0 0 -4.6949 3.3627 8.8973 S 0 0 0 0 0 0 -3.2356 2.7053 9.5785 C 0 0 0 0 0 0 -2.3644 2.2937 8.5946 C 0 0 0 0 0 0 -1.0702 1.7202 8.7897 C 0 0 0 0 0 0 -0.0238 1.2504 8.9557 N 0 0 0 0 0 0 -3.1052 2.6687 10.9640 N 0 0 0 0 0 0 -4.9730 3.4453 6.1002 C 0 0 0 0 0 0 -0.1376 -0.0283 -0.1396 H 0 0 0 0 0 0 0.9278 1.3671 -0.3131 H 0 0 0 0 0 0 -0.6941 1.4111 -0.9850 H 0 0 0 0 0 0 -0.6112 2.7239 1.1497 H 0 0 0 0 0 0 -1.7082 1.3738 1.2408 H 0 0 0 0 0 0 2.1147 1.2249 1.6856 H 0 0 0 0 0 0 1.6012 2.6551 2.5736 H 0 0 0 0 0 0 1.9972 1.1726 3.4350 H 0 0 0 0 0 0 -0.4922 3.6117 3.4366 H 0 0 0 0 0 0 -1.7416 4.1975 5.4908 H 0 0 0 0 0 0 -2.3586 0.0091 6.3134 H 0 0 0 0 0 0 -1.1098 -0.5821 4.2656 H 0 0 0 0 0 0 -2.2914 2.3116 11.4470 H 0 0 0 0 0 0 -3.8279 3.0105 11.5827 H 0 0 0 0 0 0 -4.9766 2.6462 5.3581 H 0 0 0 0 0 0 -6.0058 3.6284 6.3977 H 0 0 0 0 0 0 -4.5958 4.3481 5.6197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 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 > ZINC02584871 > 3_R_6_2_5_4 > 28.3381 > 6.37293e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02584871-1461 $$$$ ZINC02584877 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.6811 1.2807 6.3737 C 0 0 0 0 0 0 -2.4565 2.4912 5.9673 C 0 0 0 0 0 0 -2.6034 3.0064 4.7015 C 0 0 0 0 0 0 -3.4215 4.1955 4.6729 C 0 0 0 0 0 0 -3.8711 4.5431 5.9363 C 0 0 0 0 0 0 -3.2951 3.4427 7.1537 S 0 0 0 0 0 0 -4.6919 5.5900 6.3566 N 0 0 0 0 0 0 -3.7598 4.9568 3.4199 C 0 0 0 0 0 0 -3.9021 4.4505 2.3124 O 0 0 0 0 0 0 -3.8581 6.2714 3.5764 N 0 0 0 0 0 0 -1.9878 2.4343 3.5022 C 0 0 0 0 0 0 -2.4818 1.2308 2.9595 C 0 0 0 0 0 0 -1.8852 0.6713 1.8132 C 0 0 0 0 0 0 -0.7867 1.3113 1.2019 C 0 0 0 0 0 0 -0.2866 2.5110 1.7493 C 0 0 0 0 0 0 -0.8845 3.0693 2.8956 C 0 0 0 0 0 0 -0.1498 0.7195 -0.0434 C 0 0 0 0 0 0 -0.5153 1.4774 -1.3367 C 0 0 0 0 0 0 0.2595 0.9173 -2.5389 C 0 0 0 0 0 0 -2.0287 1.4747 -1.6126 C 0 0 0 0 0 0 -0.6865 1.2894 5.9268 H 0 0 0 0 0 0 -1.5612 1.2307 7.4560 H 0 0 0 0 0 0 -2.1872 0.3719 6.0478 H 0 0 0 0 0 0 -4.9113 5.5804 7.3446 H 0 0 0 0 0 0 -5.5252 5.7501 5.8052 H 0 0 0 0 0 0 -3.7929 6.6241 4.5239 H 0 0 0 0 0 0 -4.0577 6.8521 2.7807 H 0 0 0 0 0 0 -3.3275 0.7415 3.4198 H 0 0 0 0 0 0 -2.2820 -0.2443 1.3998 H 0 0 0 0 0 0 0.5519 3.0109 1.2871 H 0 0 0 0 0 0 -0.4997 3.9903 3.3077 H 0 0 0 0 0 0 -0.4334 -0.3301 -0.1320 H 0 0 0 0 0 0 0.9319 0.7263 0.0978 H 0 0 0 0 0 0 -0.2083 2.5170 -1.2115 H 0 0 0 0 0 0 -0.0001 -0.1248 -2.7287 H 0 0 0 0 0 0 0.0432 1.4837 -3.4453 H 0 0 0 0 0 0 1.3361 0.9671 -2.3727 H 0 0 0 0 0 0 -2.5812 1.9607 -0.8071 H 0 0 0 0 0 0 -2.2634 2.0132 -2.5310 H 0 0 0 0 0 0 -2.4138 0.4597 -1.7131 H 0 0 0 0 0 0 1 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 11 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 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 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02584877 > 14.5646 > 6.12163e-05 > 1 > ZINC02584877-1462 $$$$ ZINC02584887 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -10.1328 1.6524 0.0909 C 0 0 0 0 0 0 -9.2690 0.3759 0.0706 C 0 0 0 0 0 0 -9.7386 -0.4898 -1.1188 C 0 0 0 0 0 0 -9.5142 -0.4294 1.3618 C 0 0 0 0 0 0 -7.7815 0.7618 -0.0188 C 0 0 0 0 0 0 -7.2058 1.5575 1.0000 C 0 0 0 0 0 0 -5.8470 1.9237 0.9551 C 0 0 0 0 0 0 -5.0304 1.4963 -0.1087 C 0 0 0 0 0 0 -5.5930 0.7111 -1.1340 C 0 0 0 0 0 0 -6.9521 0.3445 -1.0891 C 0 0 0 0 0 0 -3.6251 1.9035 -0.1608 C 0 0 0 0 0 0 -3.2198 3.2091 -0.2681 C 0 0 0 0 0 0 -1.4967 3.3659 -0.3505 S 0 0 0 0 0 0 -1.2973 1.6429 -0.2079 C 0 0 0 0 0 0 -2.5134 0.9825 -0.1197 C 0 0 0 0 0 0 -2.6514 -0.5100 0.0232 C 0 0 0 0 0 0 -3.5506 -1.0721 0.6387 O 0 0 0 0 0 0 -1.7313 -1.2183 -0.6201 N 0 0 0 0 0 0 0.0080 1.1549 -0.1849 N 0 0 0 0 0 0 -9.9639 2.2537 -0.8032 H 0 0 0 0 0 0 -11.1961 1.4141 0.1302 H 0 0 0 0 0 0 -9.9151 2.2828 0.9528 H 0 0 0 0 0 0 -9.1873 -1.4293 -1.1747 H 0 0 0 0 0 0 -10.7945 -0.7469 -1.0291 H 0 0 0 0 0 0 -9.6182 0.0318 -2.0690 H 0 0 0 0 0 0 -9.2794 0.1464 2.2568 H 0 0 0 0 0 0 -10.5553 -0.7421 1.4466 H 0 0 0 0 0 0 -8.8980 -1.3292 1.3844 H 0 0 0 0 0 0 -7.8043 1.8924 1.8334 H 0 0 0 0 0 0 -5.4274 2.5275 1.7462 H 0 0 0 0 0 0 -4.9777 0.3824 -1.9584 H 0 0 0 0 0 0 -7.3309 -0.2649 -1.8940 H 0 0 0 0 0 0 -3.8446 4.0876 -0.3225 H 0 0 0 0 0 0 -0.9796 -0.6965 -1.0556 H 0 0 0 0 0 0 -1.7672 -2.2224 -0.5922 H 0 0 0 0 0 0 0.2122 0.4855 0.5459 H 0 0 0 0 0 0 0.7191 1.8743 -0.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 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 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC02584887 > 4.65185 > 5.68393e-05 > 1 > ZINC02584887-1463 $$$$ ZINC02590937 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5102 1.4589 -0.4445 C 0 0 0 0 0 0 0.1213 1.3629 -1.7089 C 0 0 0 0 0 0 1.4952 1.6611 -1.8482 C 0 0 0 0 0 0 2.1992 2.0511 -0.6977 C 0 0 0 0 0 0 1.5874 2.1484 0.5498 C 0 0 0 0 0 0 0.2198 1.8539 0.7000 C 0 0 0 0 0 0 2.4449 2.5377 1.5090 N 0 0 0 0 0 0 2.1030 2.6395 2.4515 H 0 0 0 0 0 0 3.7737 2.7922 1.1989 C 0 0 0 0 0 0 4.6076 3.1681 2.1199 N 0 0 0 0 0 0 5.9616 3.4537 1.9294 C 0 0 0 0 0 0 6.6821 3.7942 2.8655 O 0 0 0 0 0 0 6.4703 3.3535 0.6884 N 0 0 0 0 0 0 7.8531 3.6056 0.3011 C 0 0 0 0 0 0 8.0734 5.1092 0.0413 C 0 0 0 0 0 0 9.5009 5.3910 -0.4544 C 0 0 0 0 0 0 9.8325 4.5621 -1.7053 C 0 0 0 0 0 0 9.6189 3.0624 -1.4462 C 0 0 0 0 0 0 8.1903 2.7798 -0.9542 C 0 0 0 0 0 0 3.8852 2.4680 -0.6056 S 0 0 0 0 0 0 -1.5621 1.2276 -0.3537 H 0 0 0 0 0 0 -0.4512 1.0595 -2.5739 H 0 0 0 0 0 0 1.9907 1.5926 -2.8054 H 0 0 0 0 0 0 -0.2679 1.9251 1.6612 H 0 0 0 0 0 0 5.8353 3.0723 -0.0442 H 0 0 0 0 0 0 8.5163 3.2842 1.1075 H 0 0 0 0 0 0 7.3558 5.4670 -0.6983 H 0 0 0 0 0 0 7.8850 5.6784 0.9527 H 0 0 0 0 0 0 10.2129 5.1586 0.3387 H 0 0 0 0 0 0 9.6158 6.4539 -0.6696 H 0 0 0 0 0 0 10.8636 4.7447 -2.0107 H 0 0 0 0 0 0 9.2032 4.8845 -2.5361 H 0 0 0 0 0 0 10.3361 2.7136 -0.7019 H 0 0 0 0 0 0 9.8180 2.4948 -2.3558 H 0 0 0 0 0 0 8.0804 1.7154 -0.7414 H 0 0 0 0 0 0 7.4835 3.0102 -1.7528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02590937 > 6.64108 > 0.000157251 > 1 > ZINC02590937-1464 $$$$ 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 > ZINC02593207-1465 $$$$ ZINC02597429 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.8444 1.4007 -3.7964 C 0 0 0 0 0 0 -0.0534 1.0403 -2.5336 C 0 0 0 0 0 0 -0.7403 1.5290 -1.2499 C 0 0 0 0 0 0 0.0497 1.1695 0.0165 C 0 0 0 0 0 0 -0.6415 1.6591 1.2745 C 0 0 0 0 0 0 -0.3626 2.9454 1.7807 C 0 0 0 0 0 0 -1.0099 3.4027 2.9445 C 0 0 0 0 0 0 -1.9359 2.5759 3.6140 C 0 0 0 0 0 0 -2.2231 1.2951 3.0996 C 0 0 0 0 0 0 -1.5767 0.8365 1.9355 C 0 0 0 0 0 0 -2.6073 3.0390 4.8287 C 0 0 0 0 0 0 -3.9619 3.2304 4.9197 C 0 0 0 0 0 0 -4.4455 3.8154 6.4775 S 0 0 0 0 0 0 -2.7979 3.7940 7.0363 C 0 0 0 0 0 0 -1.9211 3.3399 6.0662 C 0 0 0 0 0 0 -0.4375 3.2145 6.3023 C 0 0 0 0 0 0 0.2064 3.9743 7.0204 O 0 0 0 0 0 0 0.1632 2.1724 5.7362 N 0 0 0 0 0 0 -2.5576 4.2056 8.3411 N 0 0 0 0 0 0 -0.9637 2.4803 -3.8936 H 0 0 0 0 0 0 -0.3342 1.0424 -4.6910 H 0 0 0 0 0 0 -1.8390 0.9539 -3.7813 H 0 0 0 0 0 0 0.9466 1.4709 -2.6015 H 0 0 0 0 0 0 0.0795 -0.0416 -2.4899 H 0 0 0 0 0 0 -1.7410 1.0992 -1.1856 H 0 0 0 0 0 0 -0.8736 2.6108 -1.2971 H 0 0 0 0 0 0 0.1849 0.0889 0.0808 H 0 0 0 0 0 0 1.0510 1.5998 -0.0310 H 0 0 0 0 0 0 0.3446 3.5882 1.2761 H 0 0 0 0 0 0 -0.7934 4.3905 3.3266 H 0 0 0 0 0 0 -2.9406 0.6605 3.6004 H 0 0 0 0 0 0 -1.8055 -0.1463 1.5484 H 0 0 0 0 0 0 -4.7047 3.0809 4.1510 H 0 0 0 0 0 0 -0.3620 1.5701 5.1222 H 0 0 0 0 0 0 1.1482 2.0478 5.8961 H 0 0 0 0 0 0 -3.2566 4.6782 8.8951 H 0 0 0 0 0 0 -1.6032 4.4008 8.6227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC02597429 > 9.52401 > 7.53685e-05 > 1 > ZINC02597429-1466 $$$$ ZINC02597436 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0184 2.1238 6.3494 C 0 0 0 0 0 0 -2.2464 2.8486 5.9034 C 0 0 0 0 0 0 -2.6927 3.0284 4.6157 C 0 0 0 0 0 0 -3.9194 3.7870 4.5502 C 0 0 0 0 0 0 -4.3639 4.1594 5.8083 C 0 0 0 0 0 0 -3.2951 3.6047 7.0629 S 0 0 0 0 0 0 -5.4984 4.8696 6.2019 N 0 0 0 0 0 0 -4.6391 4.1192 3.2714 C 0 0 0 0 0 0 -4.6590 3.4042 2.2757 O 0 0 0 0 0 0 -5.2433 5.3012 3.2631 N 0 0 0 0 0 0 -1.9998 2.5275 3.4264 C 0 0 0 0 0 0 -1.9881 1.1469 3.1437 C 0 0 0 0 0 0 -1.3076 0.6588 2.0114 C 0 0 0 0 0 0 -0.6278 1.5472 1.1510 C 0 0 0 0 0 0 -0.6365 2.9296 1.4385 C 0 0 0 0 0 0 -1.3174 3.4165 2.5710 C 0 0 0 0 0 0 0.0997 1.0146 -0.0756 C 0 0 0 0 0 0 1.6090 1.2888 0.0020 C 0 0 0 0 0 0 -0.5124 1.5627 -1.3732 C 0 0 0 0 0 0 -0.1554 2.4187 5.7517 H 0 0 0 0 0 0 -0.7898 2.3358 7.3940 H 0 0 0 0 0 0 -1.1473 1.0466 6.2438 H 0 0 0 0 0 0 -5.6125 4.9563 7.2039 H 0 0 0 0 0 0 -6.3684 4.5958 5.7636 H 0 0 0 0 0 0 -5.2460 5.8183 4.1343 H 0 0 0 0 0 0 -5.7258 5.6058 2.4356 H 0 0 0 0 0 0 -2.5095 0.4614 3.7954 H 0 0 0 0 0 0 -1.3160 -0.4015 1.8066 H 0 0 0 0 0 0 -0.1241 3.6237 0.7892 H 0 0 0 0 0 0 -1.3192 4.4755 2.7823 H 0 0 0 0 0 0 -0.0294 -0.0687 -0.0931 H 0 0 0 0 0 0 1.8252 2.3572 0.0128 H 0 0 0 0 0 0 2.0365 0.8551 0.9065 H 0 0 0 0 0 0 2.1317 0.8543 -0.8503 H 0 0 0 0 0 0 -0.4153 2.6465 -1.4396 H 0 0 0 0 0 0 -0.0279 1.1325 -2.2498 H 0 0 0 0 0 0 -1.5745 1.3224 -1.4326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC02597436 > 9.29939 > 5.40963e-05 > 1 > ZINC02597436-1467 $$$$ ZINC02606577 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.4158 -1.3690 -3.1770 C 0 0 0 0 0 0 5.9110 -1.2872 -1.7317 C 0 0 0 0 0 0 4.4856 -0.7235 -1.6376 C 0 0 0 0 0 0 3.9772 -0.6403 -0.1913 C 0 0 0 0 0 0 2.5693 -0.0825 -0.1156 C 0 0 0 0 0 0 1.4588 -0.9483 -0.1774 C 0 0 0 0 0 0 0.1514 -0.4296 -0.1109 C 0 0 0 0 0 0 -0.0625 0.9604 0.0237 C 0 0 0 0 0 0 1.0529 1.8234 0.0737 C 0 0 0 0 0 0 2.3612 1.3061 0.0074 C 0 0 0 0 0 0 -1.2985 1.4964 0.0689 N 0 0 0 0 0 0 -2.5019 1.1309 0.6197 C 0 0 0 0 0 0 -3.4452 2.0520 0.5278 N 0 0 0 0 0 0 -6.4332 2.3903 1.3595 H 0 0 0 0 0 0 -4.6405 1.7558 1.0553 C 0 0 0 0 0 0 -5.6292 2.6855 0.9709 O 0 0 0 0 0 0 -4.8877 0.5292 1.6830 C 0 0 0 0 0 0 -3.8074 -0.3654 1.7246 C 0 0 0 0 0 0 -2.6165 -0.0608 1.1895 N 0 0 0 0 0 0 -3.9299 -1.7282 2.3694 C 0 0 0 0 0 0 5.7796 -2.0161 -3.7818 H 0 0 0 0 0 0 6.4340 -0.3846 -3.6457 H 0 0 0 0 0 0 7.4283 -1.7721 -3.2136 H 0 0 0 0 0 0 6.5909 -0.6646 -1.1485 H 0 0 0 0 0 0 5.9426 -2.2812 -1.2834 H 0 0 0 0 0 0 3.8074 -1.3464 -2.2227 H 0 0 0 0 0 0 4.4554 0.2697 -2.0882 H 0 0 0 0 0 0 4.6413 -0.0136 0.4056 H 0 0 0 0 0 0 3.9938 -1.6285 0.2705 H 0 0 0 0 0 0 1.6023 -2.0138 -0.2796 H 0 0 0 0 0 0 -0.6865 -1.1088 -0.1668 H 0 0 0 0 0 0 0.9164 2.8905 0.1696 H 0 0 0 0 0 0 3.2037 1.9806 0.0494 H 0 0 0 0 0 0 -1.3457 2.4551 -0.2295 H 0 0 0 0 0 0 -5.8431 0.2727 2.1135 H 0 0 0 0 0 0 -4.2896 -2.4551 1.6416 H 0 0 0 0 0 0 -2.9625 -2.0665 2.7422 H 0 0 0 0 0 0 -4.6251 -1.7002 3.2079 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 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02606577 > -126.409 > 0.000102567 > 1 > ZINC02606577-1468 $$$$ ZINC02627803 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.0030 2.8573 1.3450 C 0 0 0 0 0 0 -4.1818 3.9701 1.9421 C 0 0 0 0 0 0 -3.0685 4.6006 1.2818 C 0 0 0 0 0 0 -2.5168 5.6239 2.0294 C 0 0 0 0 0 0 -3.3104 5.7933 3.5665 S 0 0 0 0 0 0 -4.4086 4.4955 3.1945 C 0 0 0 0 0 0 -5.3915 4.1230 4.2058 C 0 0 0 0 0 0 -6.2471 5.0950 4.7677 C 0 0 0 0 0 0 -7.1983 4.7363 5.7431 C 0 0 0 0 0 0 -7.3016 3.3978 6.1670 C 0 0 0 0 0 0 -6.4522 2.4209 5.6140 C 0 0 0 0 0 0 -5.5026 2.7840 4.6388 C 0 0 0 0 0 0 -1.4716 6.4971 1.7414 N 0 0 0 0 0 0 -2.5973 4.2057 -0.0880 C 0 0 0 0 0 0 -3.3641 4.2849 -1.0504 O 0 0 0 0 0 0 -1.3151 3.7706 -0.2180 N 0 0 0 0 0 0 -0.7212 3.5176 -1.5428 C 0 0 0 0 0 0 -0.3366 2.0363 -1.7029 C 0 0 0 0 0 0 0.5964 1.5829 -0.5730 C 0 0 0 0 0 0 -0.0147 1.9101 0.7954 C 0 0 0 0 0 0 -0.4219 3.3920 0.8951 C 0 0 0 0 0 0 -4.4584 1.9134 1.3608 H 0 0 0 0 0 0 -5.9421 2.7067 1.8767 H 0 0 0 0 0 0 -5.2710 3.0677 0.3094 H 0 0 0 0 0 0 -6.1768 6.1233 4.4443 H 0 0 0 0 0 0 -7.8485 5.4892 6.1642 H 0 0 0 0 0 0 -8.0306 3.1215 6.9154 H 0 0 0 0 0 0 -6.5267 1.3931 5.9384 H 0 0 0 0 0 0 -4.8498 2.0310 4.2224 H 0 0 0 0 0 0 -1.1033 6.6349 0.8110 H 0 0 0 0 0 0 -1.2561 7.2552 2.3746 H 0 0 0 0 0 0 0.1667 4.1427 -1.6437 H 0 0 0 0 0 0 -1.3773 3.8115 -2.3640 H 0 0 0 0 0 0 0.1425 1.8769 -2.6696 H 0 0 0 0 0 0 -1.2403 1.4248 -1.7029 H 0 0 0 0 0 0 0.7953 0.5135 -0.6529 H 0 0 0 0 0 0 1.5596 2.0856 -0.6717 H 0 0 0 0 0 0 -0.8915 1.2825 0.9623 H 0 0 0 0 0 0 0.6933 1.6641 1.5878 H 0 0 0 0 0 0 0.4636 4.0275 0.8558 H 0 0 0 0 0 0 -0.8542 3.5545 1.8812 H 0 0 0 0 0 0 1 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 14 1 0 0 0 4 5 1 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 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 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 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 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02627803 > 56.4971 > 8.10697e-05 > 1 > ZINC02627803-1469 $$$$ ZINC02628036 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.5453 -1.6254 0.1018 C 0 0 0 0 0 0 -6.2411 -2.8439 -0.0006 C 0 0 0 0 0 0 -5.5226 -4.0489 -0.0972 C 0 0 0 0 0 0 -4.1167 -4.0200 -0.0910 C 0 0 0 0 0 0 -3.3757 -2.8029 0.0083 C 0 0 0 0 0 0 -4.1349 -1.6094 0.1063 C 0 0 0 0 0 0 -1.9662 -3.1386 -0.0161 C 0 0 0 0 0 0 -1.9001 -4.5063 -0.1189 C 0 0 0 0 0 0 -3.1810 -5.0285 -0.1668 N 0 0 0 0 0 0 -3.3849 -6.0134 -0.2470 H 0 0 0 0 0 0 -0.8497 -2.1907 0.0664 C 0 0 0 0 0 0 0.4798 -2.4949 0.2451 C 0 0 0 0 0 0 1.4993 -1.0820 0.2790 S 0 0 0 0 0 0 0.0635 -0.1041 0.0403 C 0 0 0 0 0 0 -1.0582 -0.8106 -0.0525 N 0 0 0 0 0 0 0.0995 1.2736 -0.0484 N 0 0 0 0 0 0 1.1762 2.2403 0.0340 C 0 0 0 0 0 0 1.7261 2.4091 1.4501 C 0 0 0 0 0 0 2.4187 3.7770 1.4383 C 0 0 0 0 0 0 1.8202 4.5555 0.2545 C 0 0 0 0 0 0 0.7384 3.6527 -0.3463 C 0 0 0 0 0 0 -6.0931 -0.6964 0.1771 H 0 0 0 0 0 0 -7.3222 -2.8520 -0.0041 H 0 0 0 0 0 0 -6.0507 -4.9867 -0.1744 H 0 0 0 0 0 0 -3.6183 -0.6654 0.1859 H 0 0 0 0 0 0 -1.0313 -5.1468 -0.1668 H 0 0 0 0 0 0 0.9229 -3.4696 0.3640 H 0 0 0 0 0 0 -0.8139 1.6691 -0.2090 H 0 0 0 0 0 0 1.9846 1.9272 -0.6295 H 0 0 0 0 0 0 0.9071 2.4259 2.1712 H 0 0 0 0 0 0 2.4005 1.6019 1.7384 H 0 0 0 0 0 0 3.4939 3.6571 1.2984 H 0 0 0 0 0 0 2.2708 4.2994 2.3843 H 0 0 0 0 0 0 2.5965 4.7493 -0.4871 H 0 0 0 0 0 0 1.4140 5.5206 0.5595 H 0 0 0 0 0 0 0.6337 3.7859 -1.4239 H 0 0 0 0 0 0 -0.2221 3.8902 0.1141 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 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 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 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 21 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02628036 > 3.26642 > 0.000118599 > 1 > ZINC02628036-1470 $$$$ ZINC02628040 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.4921 11.4593 -0.6013 C 0 0 0 0 0 0 -1.2407 10.2845 -0.8609 O 0 0 0 0 0 0 -2.3824 10.1695 -0.0250 C 0 0 0 0 0 0 -3.0974 8.8634 -0.3798 C 0 0 0 0 0 0 -2.1846 7.7456 -0.2518 N 0 0 0 0 0 0 -2.3581 6.3870 -0.0938 C 0 0 0 0 0 0 -1.3517 5.5206 -0.0538 N 0 0 0 0 0 0 -1.7730 4.1947 0.1086 C 0 0 0 0 0 0 -3.1429 4.0994 0.1916 C 0 0 0 0 0 0 -3.9384 5.6449 0.0649 S 0 0 0 0 0 0 -0.8076 3.0921 0.1822 C 0 0 0 0 0 0 -1.0615 1.7732 0.4682 C 0 0 0 0 0 0 0.1222 1.0567 0.4349 N 0 0 0 0 0 0 0.1861 0.0663 0.6160 H 0 0 0 0 0 0 1.1787 1.8841 0.1230 C 0 0 0 0 0 0 0.6205 3.1881 -0.0461 C 0 0 0 0 0 0 1.5299 4.2232 -0.3814 C 0 0 0 0 0 0 2.9100 3.9767 -0.5361 C 0 0 0 0 0 0 3.4237 2.6789 -0.3595 C 0 0 0 0 0 0 2.5527 1.6257 -0.0281 C 0 0 0 0 0 0 -1.0908 12.3552 -0.7707 H 0 0 0 0 0 0 -0.1224 11.4735 0.4250 H 0 0 0 0 0 0 0.3690 11.4998 -1.2685 H 0 0 0 0 0 0 -3.0532 11.0170 -0.1748 H 0 0 0 0 0 0 -2.0855 10.1642 1.0253 H 0 0 0 0 0 0 -3.4680 8.9028 -1.4048 H 0 0 0 0 0 0 -3.9593 8.7146 0.2717 H 0 0 0 0 0 0 -1.2240 8.0250 -0.4026 H 0 0 0 0 0 0 -3.7354 3.2085 0.3164 H 0 0 0 0 0 0 -2.0014 1.2922 0.6971 H 0 0 0 0 0 0 1.1548 5.2255 -0.5213 H 0 0 0 0 0 0 3.5749 4.7900 -0.7918 H 0 0 0 0 0 0 4.4822 2.4942 -0.4791 H 0 0 0 0 0 0 2.9405 0.6281 0.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02628040 > -11.8834 > 0.000166106 > 1 > ZINC02628040-1471 $$$$ ZINC02630798 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.2929 2.1399 -6.0256 C 0 0 0 0 0 0 -2.9293 2.7720 -7.1143 C 0 0 0 0 0 0 -2.2471 3.0060 -8.3260 C 0 0 0 0 0 0 -0.8893 2.5764 -8.4137 C 0 0 0 0 0 0 -0.2466 1.9466 -7.3313 C 0 0 0 0 0 0 -0.9402 1.7384 -6.1212 C 0 0 0 0 0 0 -0.2428 1.0501 -4.9833 C 0 0 0 0 0 0 0.6370 0.2186 -5.1916 O 0 0 0 0 0 0 -0.5899 1.4588 -3.7596 N 0 0 0 0 0 0 -0.0101 0.9326 -2.5323 C 0 0 0 0 0 0 -0.6838 1.5378 -1.2855 C 0 0 0 0 0 0 -0.0039 1.0331 0.0029 C 0 0 0 0 0 0 -0.6534 1.6289 1.2626 C 0 0 0 0 0 0 -2.1607 1.3362 1.3013 C 0 0 0 0 0 0 -2.8526 1.8399 0.0258 C 0 0 0 0 0 0 -2.2011 1.2473 -1.2348 C 0 0 0 0 0 0 -0.2468 2.9581 -10.0101 S 0 0 0 0 0 0 -1.8199 3.6497 -10.4105 C 0 0 0 0 0 0 -2.7644 3.6160 -9.4643 N 0 0 0 0 0 0 -2.8565 1.9563 -5.1220 H 0 0 0 0 0 0 -3.9608 3.0795 -7.0412 H 0 0 0 0 0 0 0.7789 1.6170 -7.4247 H 0 0 0 0 0 0 -1.2679 2.1985 -3.6847 H 0 0 0 0 0 0 1.0593 1.1519 -2.5282 H 0 0 0 0 0 0 -0.1059 -0.1551 -2.5251 H 0 0 0 0 0 0 -0.5476 2.6201 -1.3250 H 0 0 0 0 0 0 -0.0588 -0.0557 0.0474 H 0 0 0 0 0 0 1.0574 1.2851 -0.0114 H 0 0 0 0 0 0 -0.1737 1.2247 2.1549 H 0 0 0 0 0 0 -0.4879 2.7069 1.2865 H 0 0 0 0 0 0 -2.6091 1.8039 2.1787 H 0 0 0 0 0 0 -2.3235 0.2626 1.4079 H 0 0 0 0 0 0 -2.8018 2.9289 -0.0120 H 0 0 0 0 0 0 -3.9122 1.5826 0.0529 H 0 0 0 0 0 0 -2.7019 1.6511 -2.1147 H 0 0 0 0 0 0 -2.3684 0.1692 -1.2573 H 0 0 0 0 0 0 -2.0479 4.0901 -11.3709 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 11 1 0 0 0 10 24 1 0 0 0 10 25 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 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 M END > ZINC02630798 > -3.33469 > 0.000126267 > 1 > ZINC02630798-1472 $$$$ ZINC02641117 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2750 9.3791 5.4737 C 0 0 0 0 0 0 2.0656 8.8098 4.0742 C 0 0 0 0 0 0 3.1668 8.3487 3.3121 C 0 0 0 0 0 0 2.9433 7.7977 2.0295 C 0 0 0 0 0 0 1.6390 7.7221 1.4868 C 0 0 0 0 0 0 0.5376 8.1979 2.2448 C 0 0 0 0 0 0 0.7627 8.7475 3.5290 C 0 0 0 0 0 0 -0.2879 9.2373 4.2498 O 0 0 0 0 0 0 -0.8805 8.1273 1.6834 C 0 0 0 0 0 0 1.4406 7.1342 0.0884 C 0 0 0 0 0 0 1.0541 5.6880 0.1019 C 0 0 0 0 0 0 -0.0594 5.2492 -0.5037 N 0 0 0 0 0 0 -0.1803 3.8740 -0.3379 C 0 0 0 0 0 0 -1.2213 3.0571 -0.8273 C 0 0 0 0 0 0 -1.2342 1.6677 -0.5928 C 0 0 0 0 0 0 -0.1944 1.0678 0.1431 C 0 0 0 0 0 0 0.8583 1.8576 0.6438 C 0 0 0 0 0 0 0.8606 3.2440 0.4031 C 0 0 0 0 0 0 2.0376 4.4518 0.9044 S 0 0 0 0 0 0 4.0021 7.3234 1.3096 O 0 0 0 0 0 0 4.5859 8.4424 3.8643 C 0 0 0 0 0 0 2.6415 10.4033 5.4100 H 0 0 0 0 0 0 1.3574 9.3892 6.0612 H 0 0 0 0 0 0 2.9927 8.7831 6.0362 H 0 0 0 0 0 0 -1.1023 9.1878 3.7771 H 0 0 0 0 0 0 -1.0529 7.1918 1.1541 H 0 0 0 0 0 0 -1.6455 8.1710 2.4565 H 0 0 0 0 0 0 -1.0497 8.9497 0.9883 H 0 0 0 0 0 0 2.3458 7.2380 -0.5089 H 0 0 0 0 0 0 0.6864 7.7073 -0.4502 H 0 0 0 0 0 0 -2.0155 3.5202 -1.3912 H 0 0 0 0 0 0 -2.0428 1.0627 -0.9783 H 0 0 0 0 0 0 -0.2054 0.0009 0.3227 H 0 0 0 0 0 0 1.6626 1.4115 1.2097 H 0 0 0 0 0 0 4.8003 7.3101 1.8126 H 0 0 0 0 0 0 4.7137 9.3208 4.4959 H 0 0 0 0 0 0 4.8165 7.5565 4.4563 H 0 0 0 0 0 0 5.3299 8.5350 3.0741 H 0 0 0 0 0 0 1 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 4 20 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 25 1 0 0 0 9 26 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 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 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 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02641117 > -18.5253 > 6.91312e-05 > 1 > ZINC02641117-1473 $$$$ ZINC02645085 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.3428 2.0613 -0.1747 C 0 0 0 0 0 0 -0.0168 1.3313 -0.1235 C 0 0 0 0 0 0 1.1827 2.0519 0.0496 C 0 0 0 0 0 0 2.4150 1.3723 0.0986 C 0 0 0 0 0 0 2.4546 -0.0321 -0.0196 C 0 0 0 0 0 0 1.2551 -0.7521 -0.1953 C 0 0 0 0 0 0 0.0228 -0.0728 -0.2450 C 0 0 0 0 0 0 3.7861 -0.7638 0.0003 C 0 0 0 0 0 0 4.3169 -0.9773 -1.3464 N 0 0 0 0 0 0 3.9938 -2.0189 -2.1193 C 0 0 0 0 0 0 3.3763 -3.0306 -1.7835 O 0 0 0 0 0 0 4.5134 -1.7602 -3.5261 C 0 0 2 0 0 0 5.2517 -2.5163 -3.7961 H 0 0 0 0 0 0 5.1582 -0.4842 -3.2949 N 0 0 0 0 0 0 4.9763 -0.0434 -2.0488 C 0 0 0 0 0 0 5.3684 1.0446 -1.6374 O 0 0 0 0 0 0 3.3702 -1.7118 -4.5406 C 0 0 0 0 0 0 2.6583 -0.5162 -4.8039 C 0 0 0 0 0 0 1.6067 -0.5063 -5.7413 C 0 0 0 0 0 0 1.2564 -1.6859 -6.4229 C 0 0 0 0 0 0 1.9566 -2.8784 -6.1651 C 0 0 0 0 0 0 3.0082 -2.8917 -5.2277 C 0 0 0 0 0 0 0.2468 -1.6739 -7.3239 F 0 0 0 0 0 0 -1.7694 2.1351 0.8258 H 0 0 0 0 0 0 -1.2180 3.0694 -0.5710 H 0 0 0 0 0 0 -2.0523 1.5346 -0.8135 H 0 0 0 0 0 0 1.1644 3.1282 0.1430 H 0 0 0 0 0 0 3.3309 1.9339 0.2192 H 0 0 0 0 0 0 1.2772 -1.8282 -0.2986 H 0 0 0 0 0 0 -0.8899 -0.6354 -0.3786 H 0 0 0 0 0 0 4.5041 -0.1976 0.5963 H 0 0 0 0 0 0 3.6644 -1.7190 0.5144 H 0 0 0 0 0 0 5.6100 0.0555 -4.0149 H 0 0 0 0 0 0 2.8981 0.4015 -4.2864 H 0 0 0 0 0 0 1.0617 0.4051 -5.9379 H 0 0 0 0 0 0 1.6801 -3.7827 -6.6867 H 0 0 0 0 0 0 3.5300 -3.8179 -5.0328 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 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 15 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 33 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02645085 > 12_R_14_10_17_13 > -1.47859 > 8.00163e-05 > 1 > 12_R_14_10_17_13 > 12_R_14_10_17_13 > ZINC02645085-1474 $$$$ ZINC02645358 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3365 -2.7869 6.4201 C 0 0 0 0 0 0 1.5660 -1.5375 5.5951 C 0 0 0 0 0 0 2.3039 -0.4605 6.1237 C 0 0 0 0 0 0 2.5123 0.6976 5.3517 C 0 0 0 0 0 0 1.9942 0.7874 4.0426 C 0 0 0 0 0 0 1.2718 -0.3018 3.4986 C 0 0 0 0 0 0 1.0452 -1.4523 4.2888 C 0 0 0 0 0 0 0.7047 -0.1736 2.2021 N 0 0 0 0 0 0 0.7731 -1.0116 1.1324 C 0 0 0 0 0 0 1.6873 -2.4166 1.0648 S 0 0 0 0 0 0 0.0795 -0.4680 0.0787 N 0 0 0 0 0 0 -1.1945 0.2260 0.3379 C 0 0 0 0 0 0 0.3931 -0.7472 -1.2883 C 0 0 0 0 0 0 1.6684 -0.4284 -1.8105 C 0 0 0 0 0 0 1.9695 -0.6808 -3.1628 C 0 0 0 0 0 0 0.9935 -1.2453 -4.0068 C 0 0 0 0 0 0 -0.2805 -1.5564 -3.4981 C 0 0 0 0 0 0 -0.5816 -1.3074 -2.1454 C 0 0 0 0 0 0 1.2722 -1.4936 -5.3174 O 0 0 0 0 0 0 2.2358 2.0485 3.2312 C 0 0 0 0 0 0 2.0371 -3.5669 6.1207 H 0 0 0 0 0 0 1.4755 -2.5902 7.4835 H 0 0 0 0 0 0 0.3231 -3.1627 6.2765 H 0 0 0 0 0 0 2.7118 -0.5163 7.1229 H 0 0 0 0 0 0 3.0762 1.5169 5.7734 H 0 0 0 0 0 0 0.4728 -2.2786 3.8919 H 0 0 0 0 0 0 0.2648 0.7097 2.0079 H 0 0 0 0 0 0 -1.0299 1.1899 0.8201 H 0 0 0 0 0 0 -1.7428 0.4329 -0.5814 H 0 0 0 0 0 0 -1.8409 -0.3771 0.9779 H 0 0 0 0 0 0 2.4246 0.0044 -1.1722 H 0 0 0 0 0 0 2.9519 -0.4374 -3.5385 H 0 0 0 0 0 0 -1.0272 -1.9921 -4.1457 H 0 0 0 0 0 0 -1.5605 -1.5641 -1.7689 H 0 0 0 0 0 0 2.1673 -1.3112 -5.5568 H 0 0 0 0 0 0 1.2949 2.5629 3.0360 H 0 0 0 0 0 0 2.8949 2.7396 3.7571 H 0 0 0 0 0 0 2.7046 1.8030 2.2776 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 12 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02645358 > 26.2448 > 8.34444e-05 > 1 > ZINC02645358-1475 $$$$ ZINC02650600 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.9557 -4.2978 0.8229 C 0 0 0 0 0 0 -3.2180 -3.5222 0.4837 C 0 0 0 0 0 0 -4.4633 -4.1842 0.5364 C 0 0 0 0 0 0 -5.6497 -3.4939 0.2276 C 0 0 0 0 0 0 -5.5990 -2.1362 -0.1310 C 0 0 0 0 0 0 -4.3617 -1.4684 -0.1863 C 0 0 0 0 0 0 -3.1582 -2.1557 0.1099 C 0 0 0 0 0 0 -1.8824 -1.5242 0.0935 N 0 0 0 0 0 0 -1.4786 -0.4161 -0.5524 C 0 0 0 0 0 0 -2.2097 0.2514 -1.2806 O 0 0 0 0 0 0 -0.0029 0.0108 -0.3733 C 0 0 0 0 0 0 0.8416 -1.0171 0.4412 C 0 0 0 0 0 0 2.2965 -0.5202 0.5822 C 0 0 1 0 0 0 2.8743 -1.2469 1.1547 H 0 0 0 0 0 0 2.9260 -0.3555 -0.8172 C 0 0 0 0 0 0 2.1110 0.6774 -1.6232 C 0 0 1 0 0 0 2.5533 0.7968 -2.6130 H 0 0 0 0 0 0 0.6548 0.1859 -1.7707 C 0 0 0 0 0 0 2.1225 2.0366 -0.8919 C 0 0 0 0 0 0 1.4937 1.8616 0.5061 C 0 0 0 0 0 0 2.3077 0.8346 1.3206 C 0 0 0 0 0 0 0.0367 1.3771 0.3612 C 0 0 0 0 0 0 1.4971 3.0972 1.1842 O 0 0 0 0 0 0 -6.7437 -1.4719 -0.4157 F 0 0 0 0 0 0 -1.4744 -3.8774 1.7062 H 0 0 0 0 0 0 -2.1763 -5.3454 1.0303 H 0 0 0 0 0 0 -1.2523 -4.2663 -0.0098 H 0 0 0 0 0 0 -4.5188 -5.2266 0.8143 H 0 0 0 0 0 0 -6.6029 -4.0001 0.2684 H 0 0 0 0 0 0 -4.3659 -0.4221 -0.4512 H 0 0 0 0 0 0 -1.1532 -2.0039 0.5929 H 0 0 0 0 0 0 0.4192 -1.1625 1.4371 H 0 0 0 0 0 0 0.8378 -1.9920 -0.0497 H 0 0 0 0 0 0 3.9648 -0.0335 -0.7306 H 0 0 0 0 0 0 2.9461 -1.3128 -1.3403 H 0 0 0 0 0 0 0.6308 -0.7555 -2.3218 H 0 0 0 0 0 0 0.0894 0.8992 -2.3739 H 0 0 0 0 0 0 3.1443 2.4098 -0.8144 H 0 0 0 0 0 0 1.5655 2.7768 -1.4691 H 0 0 0 0 0 0 1.8855 0.7221 2.3206 H 0 0 0 0 0 0 3.3346 1.1764 1.4565 H 0 0 0 0 0 0 -0.5479 2.1198 -0.1857 H 0 0 0 0 0 0 -0.4300 1.2923 1.3439 H 0 0 0 0 0 0 2.3823 3.4255 1.2212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02650600 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > 21.0646 > 9.28177e-05 > 1 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > ZINC02650600-1476 $$$$ ZINC02651581 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.0611 3.6511 3.4546 C 0 0 0 0 0 0 -1.4880 4.0668 2.1175 C 0 0 0 0 0 0 -1.0340 3.2061 1.0520 C 0 0 0 0 0 0 -0.6173 4.0086 0.0121 C 0 0 0 0 0 0 -0.7867 5.3104 0.4239 N 0 0 0 0 0 0 -0.5041 6.1233 -0.1034 H 0 0 0 0 0 0 -1.3178 5.3620 1.6921 C 0 0 0 0 0 0 -1.5692 6.6766 2.3281 C 0 0 0 0 0 0 -1.4792 6.8234 3.5429 O 0 0 0 0 0 0 -1.9637 7.6494 1.4953 N 0 0 0 0 0 0 -2.2130 9.0562 1.8212 C 0 0 0 0 0 0 -1.2002 9.7579 2.7241 C 0 0 0 0 0 0 0.1831 9.4842 2.6190 C 0 0 0 0 0 0 1.1075 10.1521 3.4458 C 0 0 0 0 0 0 0.6575 11.1082 4.3760 C 0 0 0 0 0 0 -0.7169 11.3982 4.4738 C 0 0 0 0 0 0 -1.6422 10.7304 3.6490 C 0 0 0 0 0 0 -2.9579 11.0391 3.7415 F 0 0 0 0 0 0 -0.0498 3.7147 -1.3429 C 0 0 0 0 0 0 -0.9804 1.7144 0.9471 C 0 0 0 0 0 0 -0.7946 1.1209 -0.1152 O 0 0 0 0 0 0 -1.1359 0.9003 2.2235 C 0 0 0 0 0 0 -2.5345 4.4889 3.9660 H 0 0 0 0 0 0 -2.8233 2.8835 3.3283 H 0 0 0 0 0 0 -1.2743 3.2689 4.1045 H 0 0 0 0 0 0 -2.1428 7.3641 0.5477 H 0 0 0 0 0 0 -2.2864 9.6223 0.8929 H 0 0 0 0 0 0 -3.1982 9.1054 2.2874 H 0 0 0 0 0 0 0.5410 8.7516 1.9115 H 0 0 0 0 0 0 2.1618 9.9273 3.3691 H 0 0 0 0 0 0 1.3644 11.6192 5.0132 H 0 0 0 0 0 0 -1.0677 12.1348 5.1811 H 0 0 0 0 0 0 -0.7788 3.1888 -1.9604 H 0 0 0 0 0 0 0.2397 4.6243 -1.8689 H 0 0 0 0 0 0 0.8344 3.0814 -1.2626 H 0 0 0 0 0 0 -0.5410 1.3338 3.0259 H 0 0 0 0 0 0 -0.7931 -0.1205 2.0572 H 0 0 0 0 0 0 -2.1814 0.8658 2.5252 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 20 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 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 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 > ZINC02651581 > 9.5415 > 0.000142884 > 1 > ZINC02651581-1477 $$$$ ZINC02659985 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.7437 5.5300 2.4499 C 0 0 0 0 0 0 0.2303 6.0904 1.1623 C 0 0 0 0 0 0 0.0292 7.3861 0.7820 C 0 0 0 0 0 0 -0.4907 7.3910 -0.5437 C 0 0 0 0 0 0 -0.5967 6.0823 -0.9491 C 0 0 0 0 0 0 -0.1584 5.2828 0.1027 N 0 0 0 0 0 0 -0.1211 3.8722 0.1033 C 0 0 0 0 0 0 -1.3198 3.1387 0.2044 C 0 0 0 0 0 0 -1.2826 1.7307 0.2064 C 0 0 0 0 0 0 -0.0486 1.0568 0.1077 C 0 0 0 0 0 0 1.1526 1.7922 0.0048 C 0 0 0 0 0 0 1.1129 3.1998 0.0026 C 0 0 0 0 0 0 2.7233 0.9876 -0.1176 S 0 0 0 0 0 0 2.4451 -0.7979 -0.2745 C 0 0 0 0 0 0 -1.0746 5.4856 -2.2423 C 0 0 0 0 0 0 -0.8911 8.5465 -1.3777 C 0 0 0 0 0 0 -1.7479 8.4891 -2.2523 O 0 0 0 0 0 0 -0.2259 9.6708 -1.1618 N 0 0 0 0 0 0 1.7098 5.0459 2.3063 H 0 0 0 0 0 0 0.8713 6.3163 3.1938 H 0 0 0 0 0 0 0.0516 4.7937 2.8595 H 0 0 0 0 0 0 0.2220 8.2489 1.4019 H 0 0 0 0 0 0 -2.2628 3.6613 0.2806 H 0 0 0 0 0 0 -2.2014 1.1680 0.2848 H 0 0 0 0 0 0 -0.0431 -0.0216 0.1144 H 0 0 0 0 0 0 2.0278 3.7680 -0.0780 H 0 0 0 0 0 0 1.8259 -1.0150 -1.1450 H 0 0 0 0 0 0 3.3982 -1.3127 -0.3962 H 0 0 0 0 0 0 1.9571 -1.1918 0.6171 H 0 0 0 0 0 0 -2.1522 5.3253 -2.2149 H 0 0 0 0 0 0 -0.8581 6.1434 -3.0839 H 0 0 0 0 0 0 -0.5932 4.5316 -2.4557 H 0 0 0 0 0 0 0.5016 9.6786 -0.4681 H 0 0 0 0 0 0 -0.4539 10.4736 -1.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02659985 > -23.1864 > 9.04821e-05 > 1 > ZINC02659985-1478 $$$$ ZINC02660376 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9907 11.2562 -7.1241 C 0 0 0 0 0 0 -3.5718 10.1336 -6.2017 C 0 0 0 0 0 0 -3.2471 10.2303 -4.9066 C 0 0 0 0 0 0 -2.9097 8.9249 -4.4041 C 0 0 0 0 0 0 -3.0364 8.0484 -5.4128 C 0 0 0 0 0 0 -3.4790 8.7084 -6.7026 C 0 0 0 0 0 0 -2.5253 8.6520 -3.1047 N 0 0 0 0 0 0 -2.2055 7.3730 -2.6684 N 0 0 0 0 0 0 -1.8074 7.1640 -1.4075 C 0 0 0 0 0 0 -1.7254 8.0850 -0.5936 O 0 0 0 0 0 0 -1.4986 5.7753 -1.0048 C 0 0 0 0 0 0 -1.2542 5.2573 0.2412 C 0 0 0 0 0 0 -0.9786 3.8566 0.2290 C 0 0 0 0 0 0 -1.0166 3.3266 -1.0355 C 0 0 0 0 0 0 -1.3751 4.5367 -2.2371 S 0 0 0 0 0 0 -0.7780 1.8931 -1.3787 C 0 0 0 0 0 0 -0.1134 1.1341 -0.2149 C 0 0 0 0 0 0 -0.7417 1.5082 1.1436 C 0 0 0 0 0 0 -0.6544 3.0219 1.4361 C 0 0 0 0 0 0 -4.9897 11.0685 -7.5179 H 0 0 0 0 0 0 -4.0026 12.2105 -6.5970 H 0 0 0 0 0 0 -3.2979 11.3349 -7.9620 H 0 0 0 0 0 0 -3.2405 11.1456 -4.3326 H 0 0 0 0 0 0 -2.8543 6.9859 -5.3579 H 0 0 0 0 0 0 -2.7321 8.6012 -7.4896 H 0 0 0 0 0 0 -4.4448 8.3315 -7.0400 H 0 0 0 0 0 0 -2.4418 9.3782 -2.3998 H 0 0 0 0 0 0 -2.2928 6.6317 -3.3458 H 0 0 0 0 0 0 -1.2623 5.8438 1.1487 H 0 0 0 0 0 0 -0.1643 1.8149 -2.2768 H 0 0 0 0 0 0 -1.7345 1.4263 -1.6165 H 0 0 0 0 0 0 -0.1668 0.0585 -0.3866 H 0 0 0 0 0 0 0.9470 1.3884 -0.1854 H 0 0 0 0 0 0 -1.7919 1.2136 1.1267 H 0 0 0 0 0 0 -0.2791 0.9427 1.9531 H 0 0 0 0 0 0 0.3558 3.2600 1.7709 H 0 0 0 0 0 0 -1.3145 3.2748 2.2665 H 0 0 0 0 0 0 1 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 5 24 1 0 0 0 6 25 1 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 8 28 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 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 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC02660376 > 18.6047 > 8.9622e-05 > 1 > ZINC02660376-1479 $$$$ ZINC02665136 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.4420 1.2494 -0.3799 C 0 0 0 0 0 0 -1.2618 2.0170 -0.4208 C 0 0 0 0 0 0 -0.0137 1.4144 -0.1751 C 0 0 0 0 0 0 0.0554 0.0217 0.0912 C 0 0 0 0 0 0 -1.1278 -0.7396 0.1419 C 0 0 0 0 0 0 -2.3799 -0.1331 -0.0985 C 0 0 0 0 0 0 -3.6094 -0.9453 -0.0373 C 0 0 0 0 0 0 -4.7324 -0.4649 0.5238 C 0 0 0 0 0 0 -6.2681 -1.3227 0.6008 S 0 0 0 0 0 0 -5.7245 -2.8145 -0.2879 C 0 0 0 0 0 0 -4.5740 -3.1109 -0.8022 N 0 0 0 0 0 0 -3.5636 -2.1903 -0.6808 N 0 0 0 0 0 0 -6.7890 -3.6916 -0.3657 N 0 0 0 0 0 0 -6.7319 -5.0024 -0.9910 C 0 0 0 0 0 0 -6.9857 -5.1349 -2.4718 C 0 0 0 0 0 0 -8.0025 -5.6547 -1.4768 C 0 0 0 0 0 0 1.2603 -0.6052 0.3135 O 0 0 0 0 0 0 2.3974 0.1441 -0.1002 C 0 0 0 0 0 0 2.2628 1.5936 0.3916 C 0 0 0 0 0 0 1.1195 2.1945 -0.2063 O 0 0 0 0 0 0 -3.3913 1.7258 -0.5762 H 0 0 0 0 0 0 -1.3118 3.0742 -0.6353 H 0 0 0 0 0 0 -1.0681 -1.7935 0.3704 H 0 0 0 0 0 0 -4.7387 0.5096 0.9875 H 0 0 0 0 0 0 -2.6996 -2.4606 -1.1397 H 0 0 0 0 0 0 -7.6676 -3.4568 0.0660 H 0 0 0 0 0 0 -5.9637 -5.6342 -0.5467 H 0 0 0 0 0 0 -7.2305 -4.2303 -3.0255 H 0 0 0 0 0 0 -6.3928 -5.8674 -3.0162 H 0 0 0 0 0 0 -8.0870 -6.7348 -1.3723 H 0 0 0 0 0 0 -8.9366 -5.1034 -1.3877 H 0 0 0 0 0 0 3.2938 -0.3168 0.3147 H 0 0 0 0 0 0 2.4888 0.1097 -1.1868 H 0 0 0 0 0 0 2.1740 1.6279 1.4784 H 0 0 0 0 0 0 3.1471 2.1707 0.1209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02665136 > 16.0402 > 0.00015103 > 1 > ZINC02665136-1480 $$$$ ZINC02685704 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1028 1.6167 0.1549 C 0 0 0 0 0 0 -0.1496 0.9761 0.2124 C 0 0 0 0 0 0 -1.3348 1.7345 0.1441 C 0 0 0 0 0 0 -1.2727 3.1447 0.0188 C 0 0 0 0 0 0 -0.0118 3.7918 -0.0351 C 0 0 0 0 0 0 1.1767 3.0188 0.0315 C 0 0 0 0 0 0 -0.0113 5.2063 -0.1566 C 0 0 0 0 0 0 -1.1653 5.9173 -0.2298 N 0 0 0 0 0 0 -2.3522 5.3045 -0.1781 N 0 0 0 0 0 0 -2.4301 3.9595 -0.0573 C 0 0 0 0 0 0 -4.0099 3.2593 0.0022 Cl 0 0 0 0 0 0 1.1472 5.8998 -0.2065 N 0 0 0 0 0 0 1.1309 7.2944 0.0079 N 0 0 0 0 0 0 2.2806 8.0629 0.0869 C 0 0 0 0 0 0 3.5333 7.5810 -0.0494 C 0 0 0 0 0 0 4.7880 8.4323 0.0497 C 0 0 0 0 0 0 4.4863 9.9404 0.0115 C 0 0 0 0 0 0 3.2567 10.2823 0.8625 C 0 0 0 0 0 0 2.0114 9.5356 0.3547 C 0 0 0 0 0 0 2.0084 1.0272 0.2041 H 0 0 0 0 0 0 -0.1991 -0.1003 0.3068 H 0 0 0 0 0 0 -2.2893 1.2297 0.1869 H 0 0 0 0 0 0 2.1482 3.4832 -0.0184 H 0 0 0 0 0 0 1.9933 5.3996 0.0073 H 0 0 0 0 0 0 0.2132 7.7281 0.0754 H 0 0 0 0 0 0 3.7024 6.5311 -0.2281 H 0 0 0 0 0 0 5.2924 8.1753 0.9816 H 0 0 0 0 0 0 5.4672 8.1691 -0.7616 H 0 0 0 0 0 0 5.3555 10.5047 0.3512 H 0 0 0 0 0 0 4.3031 10.2484 -1.0190 H 0 0 0 0 0 0 3.4478 10.0096 1.9014 H 0 0 0 0 0 0 3.0754 11.3575 0.8530 H 0 0 0 0 0 0 1.6819 9.9861 -0.5825 H 0 0 0 0 0 0 1.1908 9.6497 1.0643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02685704 > 45.6759 > 9.79582e-05 > 1 > ZINC02685704-1481 $$$$ ZINC02685706 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.1012 5.5926 1.8410 C 0 0 0 0 0 0 -7.2710 4.6205 1.6027 C 0 0 0 0 0 0 -8.6041 5.3022 1.9472 C 0 0 0 0 0 0 -7.3130 4.0486 0.1677 C 0 0 0 0 0 0 -6.1405 3.1440 -0.1727 C 0 0 0 0 0 0 -6.2262 1.8055 -0.0727 C 0 0 0 0 0 0 -5.0057 3.8201 -0.5862 N 0 0 0 0 0 0 -3.7609 3.1845 -0.7582 N 0 0 0 0 0 0 -2.6366 3.8457 -0.4080 C 0 0 0 0 0 0 -1.4358 3.1466 -0.1177 C 0 0 0 0 0 0 -1.3279 1.7326 -0.1765 C 0 0 0 0 0 0 -0.1041 1.1033 0.1282 C 0 0 0 0 0 0 1.0167 1.8736 0.4921 C 0 0 0 0 0 0 0.9199 3.2777 0.5516 C 0 0 0 0 0 0 -0.3052 3.9215 0.2466 C 0 0 0 0 0 0 -0.4626 5.3296 0.2877 C 0 0 0 0 0 0 -1.6391 5.9278 -0.0089 N 0 0 0 0 0 0 -2.7060 5.2004 -0.3540 N 0 0 0 0 0 0 0.8598 6.3548 0.7234 Cl 0 0 0 0 0 0 -6.1435 6.0197 2.8433 H 0 0 0 0 0 0 -5.1365 5.0924 1.7556 H 0 0 0 0 0 0 -6.1152 6.4187 1.1295 H 0 0 0 0 0 0 -7.1501 3.7826 2.2911 H 0 0 0 0 0 0 -9.4405 4.6104 1.8429 H 0 0 0 0 0 0 -8.6087 5.6642 2.9759 H 0 0 0 0 0 0 -8.7946 6.1547 1.2943 H 0 0 0 0 0 0 -7.3562 4.8661 -0.5540 H 0 0 0 0 0 0 -8.2344 3.4831 0.0189 H 0 0 0 0 0 0 -7.1414 1.3379 0.2601 H 0 0 0 0 0 0 -5.4053 1.1507 -0.3161 H 0 0 0 0 0 0 -4.9884 4.8369 -0.5505 H 0 0 0 0 0 0 -3.7402 2.1813 -0.6949 H 0 0 0 0 0 0 -2.1692 1.1199 -0.4569 H 0 0 0 0 0 0 -0.0212 0.0258 0.0825 H 0 0 0 0 0 0 1.9530 1.3842 0.7246 H 0 0 0 0 0 0 1.7883 3.8568 0.8310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 M END > ZINC02685706 > 38.7623 > 9.32404e-05 > 1 > ZINC02685706-1482 $$$$ ZINC02685796 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.2263 2.7534 0.1851 C 0 0 0 0 0 0 -5.9456 1.4335 0.5862 C 0 0 0 0 0 0 -4.6207 0.9545 0.5598 C 0 0 0 0 0 0 -3.5651 1.7902 0.1323 C 0 0 0 0 0 0 -3.8565 3.1153 -0.2687 C 0 0 0 0 0 0 -5.1812 3.5941 -0.2422 C 0 0 0 0 0 0 -2.1916 1.2621 0.1150 C 0 0 0 0 0 0 -1.1898 1.9715 -0.2666 N 0 0 0 0 0 0 0.0343 1.3894 -0.2457 N 0 0 0 0 0 0 1.1770 2.0237 -0.5537 C 0 0 0 0 0 0 1.2358 3.2273 -0.8062 O 0 0 0 0 0 0 2.3998 1.1878 -0.4980 C 0 0 0 0 0 0 3.6635 1.6200 -0.2085 C 0 0 0 0 0 0 4.4312 0.4272 -0.2898 C 0 0 0 0 0 0 3.7164 -0.6466 -0.6048 N 0 0 0 0 0 0 2.4612 -0.1674 -0.7411 N 0 0 0 0 0 0 1.6984 -0.7516 -1.0507 H 0 0 0 0 0 0 5.9078 0.3566 -0.0401 C 0 0 0 0 0 0 6.5248 1.7743 -0.0508 C 0 0 0 0 0 0 5.6655 2.8208 0.7014 C 0 0 0 0 0 0 4.2407 2.9709 0.1203 C 0 0 0 0 0 0 -7.2423 3.1217 0.2053 H 0 0 0 0 0 0 -6.7477 0.7882 0.9148 H 0 0 0 0 0 0 -4.4227 -0.0609 0.8714 H 0 0 0 0 0 0 -3.0650 3.7742 -0.5990 H 0 0 0 0 0 0 -5.3933 4.6079 -0.5502 H 0 0 0 0 0 0 -2.0421 0.2318 0.4421 H 0 0 0 0 0 0 0.0701 0.4326 0.0636 H 0 0 0 0 0 0 6.0839 -0.1116 0.9284 H 0 0 0 0 0 0 6.3953 -0.2743 -0.7838 H 0 0 0 0 0 0 7.5356 1.7417 0.3560 H 0 0 0 0 0 0 6.6233 2.1015 -1.0866 H 0 0 0 0 0 0 5.5878 2.5107 1.7445 H 0 0 0 0 0 0 6.1639 3.7908 0.7112 H 0 0 0 0 0 0 3.6101 3.5175 0.8225 H 0 0 0 0 0 0 4.2836 3.5844 -0.7805 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02685796 > 33.2805 > 0.000117361 > 1 > ZINC02685796-1483 $$$$ ZINC02689941 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.3928 -0.7456 -3.2998 C 0 0 0 0 0 0 -0.4335 -0.7489 -2.1043 C 0 0 0 0 0 0 -0.9405 0.1162 -0.9418 C 0 0 0 0 0 0 0.0215 0.1124 0.2548 C 0 0 0 0 0 0 -0.4901 0.9810 1.4204 C 0 0 0 0 0 0 0.4244 0.9795 2.6758 C 0 0 1 0 0 0 0.8101 -0.0288 2.8288 H 0 0 0 0 0 0 1.6340 1.9147 2.5416 C 0 0 0 0 0 0 2.4451 1.7395 1.6354 O 0 0 0 0 0 0 1.8080 2.9193 3.3999 N 0 0 0 0 0 0 1.0406 3.2385 4.4675 C 0 0 0 0 0 0 1.5005 4.5912 5.3335 S 0 0 0 0 0 0 -0.0297 2.4083 4.7280 N 0 0 0 0 0 0 -0.3582 1.3307 3.9590 C 0 0 0 0 0 0 -1.2926 0.5782 4.2491 O 0 0 0 0 0 0 -0.8651 2.6568 5.8641 C 0 0 0 0 0 0 -0.5525 2.0809 7.1172 C 0 0 0 0 0 0 -1.3794 2.3219 8.2312 C 0 0 0 0 0 0 -2.5222 3.1343 8.0997 C 0 0 0 0 0 0 -2.8406 3.7057 6.8526 C 0 0 0 0 0 0 -2.0166 3.4675 5.7358 C 0 0 0 0 0 0 -2.3729 -1.1342 -3.0215 H 0 0 0 0 0 0 -1.5307 0.2619 -3.6935 H 0 0 0 0 0 0 -1.0079 -1.3671 -4.1088 H 0 0 0 0 0 0 0.5452 -0.3920 -2.4284 H 0 0 0 0 0 0 -0.2888 -1.7750 -1.7631 H 0 0 0 0 0 0 -1.9203 -0.2432 -0.6234 H 0 0 0 0 0 0 -1.0854 1.1402 -1.2892 H 0 0 0 0 0 0 0.1623 -0.9130 0.5996 H 0 0 0 0 0 0 1.0000 0.4615 -0.0764 H 0 0 0 0 0 0 -0.6218 2.0059 1.0699 H 0 0 0 0 0 0 -1.4903 0.6353 1.6873 H 0 0 0 0 0 0 2.6065 3.5130 3.2355 H 0 0 0 0 0 0 0.3209 1.4555 7.2294 H 0 0 0 0 0 0 -1.1366 1.8828 9.1879 H 0 0 0 0 0 0 -3.1554 3.3184 8.9558 H 0 0 0 0 0 0 -3.7181 4.3277 6.7523 H 0 0 0 0 0 0 -2.2708 3.9104 4.7841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 14 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 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 M END > ZINC02689941 > 6_S_14_8_5_7 > 0.853416 > 0.00010297 > 1 > 6_S_14_8_5_7 > 6_S_14_8_5_7 > ZINC02689941-1484 $$$$ ZINC02689943 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.9889 7.9423 -4.9307 C 0 0 0 0 0 0 2.6691 7.5577 -3.4818 C 0 0 0 0 0 0 1.7865 6.3051 -3.3875 C 0 0 0 0 0 0 1.4673 5.9207 -1.9358 C 0 0 0 0 0 0 0.5807 4.6636 -1.8440 C 0 0 0 0 0 0 0.1907 4.2533 -0.3977 C 0 0 2 0 0 0 -0.0183 5.1545 0.1793 H 0 0 0 0 0 0 1.3045 3.4918 0.3340 C 0 0 0 0 0 0 2.3983 4.0244 0.5065 O 0 0 0 0 0 0 1.0941 2.2538 0.7800 N 0 0 0 0 0 0 -0.0473 1.5307 0.7083 C 0 0 0 0 0 0 0.0171 -0.0201 1.3269 S 0 0 0 0 0 0 -1.1386 2.1554 0.1414 N 0 0 0 0 0 0 -1.1089 3.4213 -0.3655 C 0 0 0 0 0 0 -2.1170 3.9697 -0.8201 O 0 0 0 0 0 0 -2.3935 1.4698 0.0662 C 0 0 0 0 0 0 -2.7184 0.7057 -1.0784 C 0 0 0 0 0 0 -3.9555 0.0372 -1.1535 C 0 0 0 0 0 0 -4.8742 0.1308 -0.0904 C 0 0 0 0 0 0 -4.5574 0.8948 1.0494 C 0 0 0 0 0 0 -3.3215 1.5650 1.1289 C 0 0 0 0 0 0 3.6158 8.8337 -4.9670 H 0 0 0 0 0 0 3.5223 7.1415 -5.4439 H 0 0 0 0 0 0 2.0794 8.1542 -5.4936 H 0 0 0 0 0 0 2.1726 8.3951 -2.9895 H 0 0 0 0 0 0 3.6015 7.3918 -2.9402 H 0 0 0 0 0 0 2.2868 5.4718 -3.8832 H 0 0 0 0 0 0 0.8568 6.4754 -3.9327 H 0 0 0 0 0 0 0.9661 6.7561 -1.4446 H 0 0 0 0 0 0 2.4024 5.7647 -1.3970 H 0 0 0 0 0 0 1.0914 3.8313 -2.3310 H 0 0 0 0 0 0 -0.3185 4.8388 -2.4372 H 0 0 0 0 0 0 1.8778 1.8006 1.2245 H 0 0 0 0 0 0 -2.0216 0.6274 -1.9000 H 0 0 0 0 0 0 -4.1999 -0.5481 -2.0280 H 0 0 0 0 0 0 -5.8230 -0.3831 -0.1495 H 0 0 0 0 0 0 -5.2633 0.9673 1.8639 H 0 0 0 0 0 0 -3.0895 2.1490 2.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 14 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 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 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 38 1 0 0 0 M END > ZINC02689943 > 6_R_14_8_5_7 > 0.853415 > 9.1139e-05 > 1 > 6_R_14_8_5_7 > 6_R_14_8_5_7 > ZINC02689943-1485 $$$$ ZINC02701585 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2940 1.7078 -0.1698 C 0 0 0 0 0 0 -0.0326 0.1940 -0.0548 C 0 0 0 0 0 0 -1.3702 -0.5359 0.2170 C 0 0 0 0 0 0 -1.2942 -2.0574 0.0079 C 0 0 0 0 0 0 -0.3149 -2.6466 -0.7166 C 0 0 0 0 0 0 -0.2555 -4.1584 -0.8601 C 0 0 2 0 0 0 -0.1253 -4.3957 -1.9173 H 0 0 0 0 0 0 -1.5363 -4.7364 -0.4626 N 0 0 0 0 0 0 -2.4274 -4.1952 0.3780 C 0 0 0 0 0 0 -3.3090 -4.9036 0.8515 O 0 0 0 0 0 0 -2.3226 -2.8500 0.5958 N 0 0 0 0 0 0 -3.3416 -2.1981 1.4392 C 0 0 0 0 0 0 0.9001 -4.7655 -0.0656 C 0 0 0 0 0 0 0.8232 -4.9271 1.3372 C 0 0 0 0 0 0 1.9045 -5.4785 2.0510 C 0 0 0 0 0 0 3.0728 -5.8697 1.3726 C 0 0 0 0 0 0 3.1601 -5.7090 -0.0237 C 0 0 0 0 0 0 2.0777 -5.1592 -0.7374 C 0 0 0 0 0 0 4.1139 -6.3987 2.0754 O 0 0 0 0 0 0 0.6862 -1.8351 -1.4534 C 0 0 0 0 0 0 1.5671 -2.3216 -2.1618 O 0 0 0 0 0 0 0.5707 -0.3108 -1.3836 C 0 0 0 0 0 0 0.9470 -0.0363 1.1196 C 0 0 0 0 0 0 0.6294 2.2587 -0.3545 H 0 0 0 0 0 0 -0.9777 1.9375 -0.9882 H 0 0 0 0 0 0 -0.7349 2.1080 0.7443 H 0 0 0 0 0 0 -1.6971 -0.2801 1.2244 H 0 0 0 0 0 0 -2.1372 -0.1610 -0.4627 H 0 0 0 0 0 0 -1.6716 -5.7192 -0.6395 H 0 0 0 0 0 0 -3.8063 -1.3604 0.9192 H 0 0 0 0 0 0 -4.1638 -2.8514 1.7364 H 0 0 0 0 0 0 -2.8914 -1.8346 2.3631 H 0 0 0 0 0 0 -0.0597 -4.6284 1.8820 H 0 0 0 0 0 0 1.8384 -5.6003 3.1225 H 0 0 0 0 0 0 4.0523 -5.9984 -0.5590 H 0 0 0 0 0 0 2.1618 -5.0283 -1.8070 H 0 0 0 0 0 0 4.8542 -6.6314 1.5373 H 0 0 0 0 0 0 -0.0482 0.0077 -2.2225 H 0 0 0 0 0 0 1.5583 0.1233 -1.5430 H 0 0 0 0 0 0 0.5497 0.3646 2.0531 H 0 0 0 0 0 0 1.1554 -1.0929 1.2921 H 0 0 0 0 0 0 1.9042 0.4552 0.9399 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 11 1 0 0 0 4 5 2 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 6 13 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 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02701585 > 6_R_8_5_13_7 > 20.1363 > 6.79807e-05 > 1 > 6_R_8_5_13_7 > 6_R_8_5_13_7 > ZINC02701585-1486 $$$$ ZINC02720594 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8732 10.5140 0.0219 C 0 0 0 0 0 0 3.0064 9.2493 0.0233 C 0 0 0 0 0 0 3.8435 7.9619 0.0086 C 0 0 0 0 0 0 2.9768 6.6955 0.0100 C 0 0 0 0 0 0 3.9960 5.1937 -0.0076 S 0 0 0 0 0 0 2.7150 3.8812 -0.0026 C 0 0 0 0 0 0 1.4300 4.1336 0.0110 N 0 0 0 0 0 0 0.5618 3.0363 0.0132 C 0 0 0 0 0 0 -0.8692 2.9826 0.0265 C 0 0 0 0 0 0 -1.9193 3.9273 0.0415 C 0 0 0 0 0 0 -3.2678 3.5128 0.0521 C 0 0 0 0 0 0 -3.5922 2.1415 0.0477 C 0 0 0 0 0 0 -2.5678 1.1755 0.0328 C 0 0 0 0 0 0 -1.2250 1.5919 0.0223 C 0 0 0 0 0 0 -0.0299 0.8839 0.0072 N 0 0 0 0 0 0 0.1106 -0.1155 0.0005 H 0 0 0 0 0 0 1.0279 1.7693 0.0020 C 0 0 0 0 0 0 2.4488 1.4445 -0.0132 C 0 0 0 0 0 0 2.8209 0.2691 -0.0231 O 0 0 0 0 0 0 3.2581 2.5442 -0.0149 N 0 0 0 0 0 0 4.7205 2.3515 -0.0298 C 0 0 0 0 0 0 3.2529 11.4108 0.0324 H 0 0 0 0 0 0 4.5218 10.5505 0.8978 H 0 0 0 0 0 0 4.5054 10.5598 -0.8655 H 0 0 0 0 0 0 2.3445 9.2671 -0.8438 H 0 0 0 0 0 0 2.3609 9.2578 0.9028 H 0 0 0 0 0 0 4.5050 7.9474 0.8760 H 0 0 0 0 0 0 4.4886 7.9566 -0.8711 H 0 0 0 0 0 0 2.3208 6.6852 -0.8615 H 0 0 0 0 0 0 2.3374 6.6759 0.8936 H 0 0 0 0 0 0 -1.6719 4.9777 0.0449 H 0 0 0 0 0 0 -4.0573 4.2515 0.0636 H 0 0 0 0 0 0 -4.6281 1.8320 0.0559 H 0 0 0 0 0 0 -2.8139 0.1247 0.0294 H 0 0 0 0 0 0 5.0240 1.3036 -0.0384 H 0 0 0 0 0 0 5.1629 2.8020 -0.9191 H 0 0 0 0 0 0 5.1797 2.7923 0.8558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02720594 > 9.56142 > 0.000135536 > 1 > ZINC02720594-1487 $$$$ ZINC02720595 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7722 -0.1287 1.7740 C 0 0 0 0 0 0 -1.5981 -0.4342 0.2788 C 0 0 0 0 0 0 -0.2187 -0.0333 -0.2778 C 0 0 1 0 0 0 0.5390 -0.4811 0.3665 H 0 0 0 0 0 0 -0.0265 -0.5693 -1.7042 C 0 0 0 0 0 0 -0.0146 1.7780 -0.2481 S 0 0 0 0 0 0 1.8077 1.9921 -0.1413 C 0 0 0 0 0 0 2.6544 0.9931 -0.1169 N 0 0 0 0 0 0 4.0155 1.3059 -0.0373 C 0 0 0 0 0 0 5.1648 0.4527 0.0052 C 0 0 0 0 0 0 5.3942 -0.9409 -0.0133 C 0 0 0 0 0 0 6.7043 -1.4612 0.0450 C 0 0 0 0 0 0 7.8127 -0.5945 0.1230 C 0 0 0 0 0 0 7.6165 0.7997 0.1431 C 0 0 0 0 0 0 6.3097 1.3149 0.0849 C 0 0 0 0 0 0 5.8192 2.6146 0.0871 N 0 0 0 0 0 0 6.3329 3.4822 0.1332 H 0 0 0 0 0 0 4.4421 2.5854 0.0131 C 0 0 0 0 0 0 3.5364 3.7269 -0.0107 C 0 0 0 0 0 0 3.9793 4.8765 0.0379 O 0 0 0 0 0 0 2.2193 3.3749 -0.0888 N 0 0 0 0 0 0 1.2001 4.4411 -0.1191 C 0 0 0 0 0 0 -2.7437 -0.4740 2.1285 H 0 0 0 0 0 0 -1.0071 -0.6262 2.3709 H 0 0 0 0 0 0 -1.7123 0.9407 1.9773 H 0 0 0 0 0 0 -2.3861 0.0609 -0.2904 H 0 0 0 0 0 0 -1.7466 -1.5048 0.1310 H 0 0 0 0 0 0 -0.1195 -1.6552 -1.7331 H 0 0 0 0 0 0 -0.7659 -0.1522 -2.3884 H 0 0 0 0 0 0 0.9621 -0.3190 -2.0905 H 0 0 0 0 0 0 4.5458 -1.6053 -0.0730 H 0 0 0 0 0 0 6.8591 -2.5312 0.0298 H 0 0 0 0 0 0 8.8136 -1.0011 0.1673 H 0 0 0 0 0 0 8.4639 1.4654 0.2027 H 0 0 0 0 0 0 0.5220 4.3550 0.7307 H 0 0 0 0 0 0 1.6175 5.4480 -0.0719 H 0 0 0 0 0 0 0.6194 4.3976 -1.0413 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 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 21 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02720595 > 3_R_6_2_5_4 > 10.8453 > 7.31607e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02720595-1488 $$$$ ZINC02720596 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.8113 6.4752 1.8152 C 0 0 0 0 0 0 -3.5482 6.7158 0.3211 C 0 0 0 0 0 0 -2.3586 5.9104 -0.2349 C 0 0 2 0 0 0 -1.5011 6.1010 0.4117 H 0 0 0 0 0 0 -2.0074 6.3645 -1.6595 C 0 0 0 0 0 0 -2.7231 4.1244 -0.2104 S 0 0 0 0 0 0 -1.0559 3.3585 -0.1019 C 0 0 0 0 0 0 0.0576 4.0475 -0.0735 N 0 0 0 0 0 0 1.2557 3.3300 0.0069 C 0 0 0 0 0 0 2.6120 3.7870 0.0533 C 0 0 0 0 0 0 3.2601 5.0420 0.0394 C 0 0 0 0 0 0 4.6666 5.1327 0.1009 C 0 0 0 0 0 0 5.4535 3.9662 0.1777 C 0 0 0 0 0 0 4.8369 2.7004 0.1933 C 0 0 0 0 0 0 3.4350 2.6135 0.1319 C 0 0 0 0 0 0 2.5676 1.5285 0.1296 N 0 0 0 0 0 0 2.7885 0.5447 0.1737 H 0 0 0 0 0 0 1.2667 1.9812 0.0539 C 0 0 0 0 0 0 0.0532 1.1747 0.0255 C 0 0 0 0 0 0 0.1198 -0.0556 0.0713 O 0 0 0 0 0 0 -1.0910 1.9159 -0.0532 N 0 0 0 0 0 0 -2.3892 1.2162 -0.0879 C 0 0 0 0 0 0 -4.0846 5.4390 2.0154 H 0 0 0 0 0 0 -2.9314 6.7110 2.4146 H 0 0 0 0 0 0 -4.6297 7.1024 2.1694 H 0 0 0 0 0 0 -3.3590 7.7804 0.1764 H 0 0 0 0 0 0 -4.4493 6.4893 -0.2506 H 0 0 0 0 0 0 -1.7609 7.4262 -1.6852 H 0 0 0 0 0 0 -1.1434 5.8225 -2.0453 H 0 0 0 0 0 0 -2.8380 6.1975 -2.3458 H 0 0 0 0 0 0 2.6581 5.9358 -0.0194 H 0 0 0 0 0 0 5.1439 6.1028 0.0891 H 0 0 0 0 0 0 6.5309 4.0442 0.2245 H 0 0 0 0 0 0 5.4375 1.8057 0.2520 H 0 0 0 0 0 0 -2.3028 0.1295 -0.0432 H 0 0 0 0 0 0 -3.0096 1.5051 0.7613 H 0 0 0 0 0 0 -2.9263 1.4390 -1.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 21 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 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 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02720596 > 3_S_6_2_5_4 > 10.8453 > 7.58775e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC02720596-1489 $$$$ ZINC02729603 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.5247 5.4319 -1.1654 C 0 0 0 0 0 0 7.3392 4.1161 -0.3969 C 0 0 0 0 0 0 6.0087 3.4009 -0.7019 C 0 0 1 0 0 0 5.9476 3.2557 -1.7822 H 0 0 0 0 0 0 5.9638 2.0063 -0.0543 C 0 0 0 0 0 0 4.6945 1.2394 -0.4604 C 0 0 0 0 0 0 3.4375 2.0835 -0.3319 C 0 0 0 0 0 0 3.4923 3.4279 -0.2420 C 0 0 0 0 0 0 4.7821 4.2300 -0.2616 C 0 0 0 0 0 0 2.2686 1.3409 -0.3070 N 0 0 0 0 0 0 1.0029 1.9076 -0.1965 N 0 0 0 0 0 0 -0.0916 1.1386 -0.2210 C 0 0 0 0 0 0 -0.0343 -0.0882 -0.3062 O 0 0 0 0 0 0 -1.4027 1.8541 -0.0585 C 0 0 0 0 0 0 -1.6043 3.1473 -0.5983 C 0 0 0 0 0 0 -2.8479 3.7943 -0.4489 C 0 0 0 0 0 0 -3.9010 3.1539 0.2302 C 0 0 0 0 0 0 -3.7140 1.8622 0.7556 C 0 0 0 0 0 0 -2.4718 1.2131 0.6068 C 0 0 0 0 0 0 -5.0931 3.7780 0.3724 F 0 0 0 0 0 0 8.5067 5.8610 -0.9644 H 0 0 0 0 0 0 7.4467 5.2753 -2.2416 H 0 0 0 0 0 0 6.7803 6.1743 -0.8780 H 0 0 0 0 0 0 7.4241 4.3039 0.6743 H 0 0 0 0 0 0 8.1674 3.4533 -0.6516 H 0 0 0 0 0 0 6.8424 1.4247 -0.3359 H 0 0 0 0 0 0 5.9965 2.1071 1.0317 H 0 0 0 0 0 0 4.6043 0.3274 0.1315 H 0 0 0 0 0 0 4.7825 0.9309 -1.5031 H 0 0 0 0 0 0 2.5935 4.0138 -0.1296 H 0 0 0 0 0 0 4.6488 5.0822 -0.9283 H 0 0 0 0 0 0 4.9351 4.6326 0.7403 H 0 0 0 0 0 0 2.2798 0.3278 -0.3803 H 0 0 0 0 0 0 0.9653 2.9053 -0.0646 H 0 0 0 0 0 0 -0.8170 3.6488 -1.1420 H 0 0 0 0 0 0 -3.0029 4.7811 -0.8600 H 0 0 0 0 0 0 -4.5271 1.3702 1.2687 H 0 0 0 0 0 0 -2.3378 0.2169 1.0058 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 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 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 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC02729603 > 3_S_9_5_2_4 > 5.70489 > 9.75925e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC02729603-1490 $$$$ ZINC02730552 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1980 -2.4278 -1.2882 C 0 0 0 0 0 0 1.4802 -2.0208 0.0063 C 0 0 0 0 0 0 2.2803 -2.4400 1.2475 C 0 0 0 0 0 0 1.1366 -0.5638 0.0241 C 0 0 0 0 0 0 -0.1212 -0.0091 0.0711 C 0 0 0 0 0 0 -0.0979 1.4153 0.0725 C 0 0 0 0 0 0 1.1678 1.9253 0.0305 C 0 0 0 0 0 0 2.3764 0.6775 -0.0094 S 0 0 0 0 0 0 1.4493 3.2864 0.0294 N 0 0 0 0 0 0 0.3807 4.1297 -0.5097 C 0 0 2 0 0 0 0.5286 5.1395 -0.1239 H 0 0 0 0 0 0 -0.9092 3.6454 0.0170 N 0 0 0 0 0 0 -1.2541 2.3502 0.1332 C 0 0 0 0 0 0 -2.4154 1.9894 0.3154 O 0 0 0 0 0 0 0.4412 4.2103 -2.0386 C 0 0 0 0 0 0 1.6666 4.5400 -2.6613 C 0 0 0 0 0 0 1.7601 4.6328 -4.0636 C 0 0 0 0 0 0 0.6246 4.4012 -4.8613 C 0 0 0 0 0 0 -0.6036 4.0803 -4.2544 C 0 0 0 0 0 0 -0.6967 3.9885 -2.8518 C 0 0 0 0 0 0 3.1561 -1.9179 -1.3923 H 0 0 0 0 0 0 2.3895 -3.5008 -1.3126 H 0 0 0 0 0 0 1.5947 -2.1813 -2.1625 H 0 0 0 0 0 0 0.5443 -2.5813 0.0340 H 0 0 0 0 0 0 3.2432 -1.9307 1.2943 H 0 0 0 0 0 0 1.7350 -2.2021 2.1614 H 0 0 0 0 0 0 2.4727 -3.5131 1.2493 H 0 0 0 0 0 0 -1.0499 -0.5599 0.1060 H 0 0 0 0 0 0 2.3937 3.5543 -0.2072 H 0 0 0 0 0 0 -1.6532 4.3161 0.1170 H 0 0 0 0 0 0 2.5455 4.7249 -2.0623 H 0 0 0 0 0 0 2.7036 4.8815 -4.5278 H 0 0 0 0 0 0 0.6950 4.4701 -5.9373 H 0 0 0 0 0 0 -1.4770 3.9028 -4.8654 H 0 0 0 0 0 0 -1.6539 3.7408 -2.4179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02730552 > 10_S_9_12_15_11 > -26.8083 > 9.99881e-05 > 1 > 10_S_9_12_15_11 > 10_S_9_12_15_11 > ZINC02730552-1491 $$$$ ZINC02730553 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.1555 5.8151 -0.5054 C 0 0 0 0 0 0 4.4626 4.5307 0.2773 C 0 0 0 0 0 0 4.6770 4.8204 1.7695 C 0 0 0 0 0 0 3.4262 3.4740 0.0530 C 0 0 0 0 0 0 3.6105 2.2427 -0.5316 C 0 0 0 0 0 0 2.4132 1.4727 -0.5887 C 0 0 0 0 0 0 1.3382 2.1228 -0.0543 C 0 0 0 0 0 0 1.7547 3.7033 0.5356 S 0 0 0 0 0 0 0.0598 1.5802 -0.0002 N 0 0 0 0 0 0 0.0185 0.1167 0.0134 C 0 0 1 0 0 0 -0.9728 -0.1902 -0.3237 H 0 0 0 0 0 0 0.9913 -0.3887 -0.9737 N 0 0 0 0 0 0 2.2259 0.1121 -1.1615 C 0 0 0 0 0 0 3.0953 -0.4911 -1.7877 O 0 0 0 0 0 0 0.2147 -0.4413 1.4268 C 0 0 0 0 0 0 -0.5775 0.0662 2.4819 C 0 0 0 0 0 0 -0.4331 -0.4274 3.7931 C 0 0 0 0 0 0 0.5044 -1.4409 4.0639 C 0 0 0 0 0 0 1.2937 -1.9612 3.0218 C 0 0 0 0 0 0 1.1483 -1.4676 1.7104 C 0 0 0 0 0 0 3.2216 6.2714 -0.1761 H 0 0 0 0 0 0 4.9476 6.5535 -0.3787 H 0 0 0 0 0 0 4.0654 5.6092 -1.5725 H 0 0 0 0 0 0 5.4106 4.1503 -0.1065 H 0 0 0 0 0 0 4.9545 3.9129 2.3068 H 0 0 0 0 0 0 5.4745 5.5484 1.9197 H 0 0 0 0 0 0 3.7742 5.2175 2.2343 H 0 0 0 0 0 0 4.5453 1.8650 -0.9193 H 0 0 0 0 0 0 -0.6091 2.0526 0.5907 H 0 0 0 0 0 0 0.8015 -1.2801 -1.4009 H 0 0 0 0 0 0 -1.3043 0.8408 2.2887 H 0 0 0 0 0 0 -1.0416 -0.0283 4.5917 H 0 0 0 0 0 0 0.6178 -1.8195 5.0696 H 0 0 0 0 0 0 2.0137 -2.7401 3.2278 H 0 0 0 0 0 0 1.7689 -1.8886 0.9337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02730553 > 10_R_9_12_15_11 > -26.8083 > 0.000127237 > 1 > 10_R_9_12_15_11 > 10_R_9_12_15_11 > ZINC02730553-1492 $$$$ ZINC02737933 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.7000 4.1449 -1.8697 C 0 0 0 0 0 0 -5.2309 3.7612 -1.6569 C 0 0 0 0 0 0 -4.9360 3.3264 -0.2145 C 0 0 0 0 0 0 -3.5051 2.9595 -0.0002 C 0 0 0 0 0 0 -2.5259 3.7189 0.5960 C 0 0 0 0 0 0 -1.2622 3.0616 0.6259 C 0 0 0 0 0 0 -1.2965 1.8197 0.0590 C 0 0 0 0 0 0 -2.8801 1.4108 -0.5296 S 0 0 0 0 0 0 -0.1907 0.9822 -0.0263 N 0 0 0 0 0 0 1.0995 1.6743 -0.0331 C 0 0 2 0 0 0 1.8614 0.9584 0.2792 H 0 0 0 0 0 0 1.0631 2.7439 0.9821 N 0 0 0 0 0 0 0.0165 3.5607 1.2006 C 0 0 0 0 0 0 0.1132 4.5983 1.8532 O 0 0 0 0 0 0 1.4739 2.1578 -1.4379 C 0 0 0 0 0 0 1.4218 1.2442 -2.5153 C 0 0 0 0 0 0 1.7668 1.6481 -3.8198 C 0 0 0 0 0 0 2.1740 2.9729 -4.0615 C 0 0 0 0 0 0 2.2385 3.8907 -2.9969 C 0 0 0 0 0 0 1.8940 3.4860 -1.6924 C 0 0 0 0 0 0 -7.3626 3.3063 -1.6532 H 0 0 0 0 0 0 -6.9886 4.9761 -1.2256 H 0 0 0 0 0 0 -6.8764 4.4488 -2.9018 H 0 0 0 0 0 0 -4.5953 4.6084 -1.9181 H 0 0 0 0 0 0 -4.9661 2.9560 -2.3435 H 0 0 0 0 0 0 -5.5666 2.4760 0.0480 H 0 0 0 0 0 0 -5.2114 4.1275 0.4727 H 0 0 0 0 0 0 -2.6604 4.7084 1.0083 H 0 0 0 0 0 0 -0.2728 0.1826 -0.6377 H 0 0 0 0 0 0 1.9347 3.0115 1.4086 H 0 0 0 0 0 0 1.1155 0.2231 -2.3446 H 0 0 0 0 0 0 1.7189 0.9413 -4.6356 H 0 0 0 0 0 0 2.4373 3.2849 -5.0619 H 0 0 0 0 0 0 2.5516 4.9085 -3.1806 H 0 0 0 0 0 0 1.9546 4.2147 -0.8980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02737933 > 10_S_9_12_15_11 > -20.5186 > 5.29679e-05 > 1 > 10_S_9_12_15_11 > 10_S_9_12_15_11 > ZINC02737933-1493 $$$$ ZINC02737934 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.6650 7.8291 1.5348 C 0 0 0 0 0 0 -3.6664 6.6679 1.6063 C 0 0 0 0 0 0 -3.2067 6.1967 0.2196 C 0 0 0 0 0 0 -2.2403 5.0610 0.2832 C 0 0 0 0 0 0 -2.4994 3.7276 0.0685 C 0 0 0 0 0 0 -1.3408 2.9117 0.2153 C 0 0 0 0 0 0 -0.2250 3.6281 0.5413 C 0 0 0 0 0 0 -0.5557 5.3288 0.6831 S 0 0 0 0 0 0 1.0248 3.0555 0.7453 N 0 0 0 0 0 0 1.2371 1.7874 0.0448 C 0 0 1 0 0 0 2.0425 1.2574 0.5557 H 0 0 0 0 0 0 0.0192 0.9664 0.1811 N 0 0 0 0 0 0 -1.2383 1.4334 0.0779 C 0 0 0 0 0 0 -2.2079 0.6925 -0.0726 O 0 0 0 0 0 0 1.6827 2.0099 -1.4041 C 0 0 0 0 0 0 2.7668 2.8791 -1.6634 C 0 0 0 0 0 0 3.2119 3.1026 -2.9809 C 0 0 0 0 0 0 2.5793 2.4533 -4.0568 C 0 0 0 0 0 0 1.5043 1.5790 -3.8125 C 0 0 0 0 0 0 1.0600 1.3554 -2.4946 C 0 0 0 0 0 0 -4.9718 8.1394 2.5341 H 0 0 0 0 0 0 -4.2280 8.6959 1.0382 H 0 0 0 0 0 0 -5.5632 7.5447 0.9859 H 0 0 0 0 0 0 -4.1216 5.8331 2.1413 H 0 0 0 0 0 0 -2.8005 6.9737 2.1950 H 0 0 0 0 0 0 -2.7468 7.0283 -0.3159 H 0 0 0 0 0 0 -4.0740 5.9016 -0.3725 H 0 0 0 0 0 0 -3.4621 3.3060 -0.1816 H 0 0 0 0 0 0 1.8134 3.6853 0.7801 H 0 0 0 0 0 0 0.1268 -0.0342 0.1582 H 0 0 0 0 0 0 3.2651 3.3809 -0.8476 H 0 0 0 0 0 0 4.0391 3.7725 -3.1663 H 0 0 0 0 0 0 2.9183 2.6249 -5.0683 H 0 0 0 0 0 0 1.0176 1.0790 -4.6376 H 0 0 0 0 0 0 0.2330 0.6783 -2.3416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02737934 > 10_R_9_12_15_11 > -20.4903 > 9.72693e-05 > 1 > 10_R_9_12_15_11 > 10_R_9_12_15_11 > ZINC02737934-1494 $$$$ ZINC02737954 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1341 1.5776 -0.0135 C 0 0 0 0 0 0 -0.0651 0.0647 -0.0324 C 0 0 0 0 0 0 -0.4341 -0.6474 -1.1902 C 0 0 0 0 0 0 -0.3632 -2.0537 -1.2071 C 0 0 0 0 0 0 0.0821 -2.7694 -0.0730 C 0 0 0 0 0 0 0.4444 -2.0450 1.0880 C 0 0 0 0 0 0 0.3747 -0.6385 1.1061 C 0 0 0 0 0 0 0.1349 -4.2992 -0.1320 C 0 0 1 0 0 0 -0.8927 -4.6577 -0.2087 H 0 0 0 0 0 0 0.8590 -4.7689 -1.3147 N 0 0 0 0 0 0 2.2403 -4.8133 -1.1676 C 0 0 0 0 0 0 2.8682 -4.9607 0.0356 C 0 0 0 0 0 0 4.2880 -4.9834 -0.0798 C 0 0 0 0 0 0 4.7205 -4.8493 -1.3786 C 0 0 0 0 0 0 3.3671 -4.7011 -2.4856 S 0 0 0 0 0 0 6.1378 -4.8281 -1.8601 C 0 0 0 0 0 0 6.4495 -6.0105 -2.7880 C 0 0 0 0 0 0 6.5040 -3.4888 -2.5150 C 0 0 0 0 0 0 2.0476 -5.0932 1.2698 C 0 0 0 0 0 0 2.5139 -5.3693 2.3736 O 0 0 0 0 0 0 0.7284 -4.9287 1.0628 N 0 0 0 0 0 0 0.8155 2.0007 -0.3420 H 0 0 0 0 0 0 -0.9202 1.9406 -0.6761 H 0 0 0 0 0 0 -0.3452 1.9452 0.9911 H 0 0 0 0 0 0 -0.7719 -0.1189 -2.0701 H 0 0 0 0 0 0 -0.6547 -2.5839 -2.1011 H 0 0 0 0 0 0 0.7852 -2.5511 1.9786 H 0 0 0 0 0 0 0.6631 -0.1028 1.9992 H 0 0 0 0 0 0 0.5110 -4.4482 -2.2067 H 0 0 0 0 0 0 4.9243 -5.0976 0.7857 H 0 0 0 0 0 0 6.7846 -4.9365 -0.9879 H 0 0 0 0 0 0 5.8493 -5.9751 -3.6976 H 0 0 0 0 0 0 7.4989 -6.0144 -3.0836 H 0 0 0 0 0 0 6.2439 -6.9598 -2.2922 H 0 0 0 0 0 0 7.5539 -3.4666 -2.8077 H 0 0 0 0 0 0 5.9070 -3.3033 -3.4083 H 0 0 0 0 0 0 6.3366 -2.6597 -1.8267 H 0 0 0 0 0 0 0.1303 -5.0713 1.8597 H 0 0 0 0 0 0 1 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 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 17 32 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 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC02737954 > 8_R_10_21_5_9 > -28.7931 > 5.15669e-05 > 1 > 8_R_10_21_5_9 > 8_R_10_21_5_9 > ZINC02737954-1495 $$$$ ZINC02738012 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.1807 5.4997 -1.9377 C 0 0 0 0 0 0 5.0840 4.4521 -1.7125 C 0 0 0 0 0 0 4.5802 4.4252 -0.2627 C 0 0 0 0 0 0 3.5181 3.4012 -0.0367 C 0 0 0 0 0 0 3.6566 2.1665 0.5527 C 0 0 0 0 0 0 2.4330 1.4382 0.5976 C 0 0 0 0 0 0 1.3871 2.1235 0.0488 C 0 0 0 0 0 0 1.8648 3.6873 -0.5409 S 0 0 0 0 0 0 0.0916 1.6250 -0.0195 N 0 0 0 0 0 0 0.0007 0.1637 -0.0314 C 0 0 2 0 0 0 -1.0041 -0.1085 0.2950 H 0 0 0 0 0 0 0.9444 -0.3734 0.9672 N 0 0 0 0 0 0 2.1925 0.0858 1.1701 C 0 0 0 0 0 0 3.0332 -0.5451 1.8082 O 0 0 0 0 0 0 0.1925 -0.4022 -1.4419 C 0 0 0 0 0 0 -0.5797 0.1221 -2.5028 C 0 0 0 0 0 0 -0.4392 -0.3768 -3.8122 C 0 0 0 0 0 0 0.4765 -1.4132 -4.0787 C 0 0 0 0 0 0 1.2440 -1.9509 -3.0271 C 0 0 0 0 0 0 1.1018 -1.4515 -1.7179 C 0 0 0 0 0 0 0.6302 -1.9516 -5.4860 C 0 0 0 0 0 0 6.5168 5.4933 -2.9749 H 0 0 0 0 0 0 5.8200 6.5038 -1.7123 H 0 0 0 0 0 0 7.0486 5.3051 -1.3069 H 0 0 0 0 0 0 5.4656 3.4666 -1.9830 H 0 0 0 0 0 0 4.2502 4.6535 -2.3864 H 0 0 0 0 0 0 4.1933 5.4081 0.0090 H 0 0 0 0 0 0 5.4162 4.2350 0.4117 H 0 0 0 0 0 0 4.5746 1.7581 0.9499 H 0 0 0 0 0 0 -0.5491 2.1160 -0.6263 H 0 0 0 0 0 0 0.7198 -1.2581 1.3914 H 0 0 0 0 0 0 -1.2891 0.9140 -2.3156 H 0 0 0 0 0 0 -1.0374 0.0399 -4.6098 H 0 0 0 0 0 0 1.9470 -2.7489 -3.2188 H 0 0 0 0 0 0 1.7064 -1.8868 -0.9366 H 0 0 0 0 0 0 -0.0578 -2.7815 -5.6485 H 0 0 0 0 0 0 0.4175 -1.1782 -6.2246 H 0 0 0 0 0 0 1.6462 -2.3083 -5.6572 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 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 30 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 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 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 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02738012 > 10_S_9_12_15_11 > -22.5056 > 0.000105805 > 1 > 10_S_9_12_15_11 > 10_S_9_12_15_11 > ZINC02738012-1496 $$$$ ZINC02738013 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.1074 -6.1923 -2.6927 C 0 0 0 0 0 0 6.6414 -6.2040 -2.2437 C 0 0 0 0 0 0 6.1930 -4.8601 -1.6528 C 0 0 0 0 0 0 4.7686 -4.8683 -1.2067 C 0 0 0 0 0 0 4.2939 -4.9911 0.0780 C 0 0 0 0 0 0 2.8709 -4.9638 0.1434 C 0 0 0 0 0 0 2.2858 -4.8261 -1.0826 C 0 0 0 0 0 0 3.4588 -4.7278 -2.3617 S 0 0 0 0 0 0 0.9107 -4.7814 -1.2786 N 0 0 0 0 0 0 0.1450 -4.3035 -0.1258 C 0 0 1 0 0 0 -0.8789 -4.6641 -0.2358 H 0 0 0 0 0 0 0.6963 -4.9229 1.0943 N 0 0 0 0 0 0 2.0072 -5.0861 1.3490 C 0 0 0 0 0 0 2.4340 -5.3536 2.4707 O 0 0 0 0 0 0 0.0883 -2.7735 -0.0808 C 0 0 0 0 0 0 0.4128 -2.0390 1.0850 C 0 0 0 0 0 0 0.3403 -0.6325 1.0893 C 0 0 0 0 0 0 -0.0647 0.0605 -0.0682 C 0 0 0 0 0 0 -0.3961 -0.6617 -1.2311 C 0 0 0 0 0 0 -0.3224 -2.0679 -1.2341 C 0 0 0 0 0 0 -0.1368 1.5734 -0.0638 C 0 0 0 0 0 0 8.2789 -5.4387 -3.4620 H 0 0 0 0 0 0 8.7748 -5.9779 -1.8575 H 0 0 0 0 0 0 8.3945 -7.1594 -3.1064 H 0 0 0 0 0 0 6.4971 -6.9925 -1.5038 H 0 0 0 0 0 0 6.0069 -6.4606 -3.0931 H 0 0 0 0 0 0 6.3317 -4.0702 -2.3922 H 0 0 0 0 0 0 6.8348 -4.5985 -0.8104 H 0 0 0 0 0 0 4.9004 -5.1019 0.9652 H 0 0 0 0 0 0 0.5937 -4.4682 -2.1849 H 0 0 0 0 0 0 0.0705 -5.0588 1.8709 H 0 0 0 0 0 0 0.7265 -2.5371 1.9900 H 0 0 0 0 0 0 0.5997 -0.0889 1.9866 H 0 0 0 0 0 0 -0.7071 -0.1409 -2.1254 H 0 0 0 0 0 0 -0.5849 -2.6060 -2.1325 H 0 0 0 0 0 0 0.8220 1.9957 -0.3655 H 0 0 0 0 0 0 -0.9022 1.9296 -0.7539 H 0 0 0 0 0 0 -0.3803 1.9488 0.9305 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 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 30 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 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 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 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02738013 > 10_R_9_12_15_11 > -22.4751 > 4.54179e-05 > 1 > 10_R_9_12_15_11 > 10_R_9_12_15_11 > ZINC02738013-1497 $$$$ ZINC02739080 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.1808 5.0907 -7.0539 C 0 0 0 0 0 0 -5.0664 4.3676 -6.3194 C 0 0 0 0 0 0 -5.0694 4.3418 -4.9095 C 0 0 0 0 0 0 -4.0473 3.6769 -4.2058 C 0 0 0 0 0 0 -3.0001 3.0353 -4.9058 C 0 0 0 0 0 0 -3.0098 3.0486 -6.3168 C 0 0 0 0 0 0 -4.0312 3.7134 -7.0281 C 0 0 0 0 0 0 -4.0022 3.7102 -8.5458 C 0 0 0 0 0 0 -1.9072 2.3086 -4.1758 C 0 0 0 0 0 0 -1.3433 1.3274 -4.6626 O 0 0 0 0 0 0 -1.5405 2.8330 -3.0001 N 0 0 0 0 0 0 -0.5304 2.2510 -2.2422 N 0 0 0 0 0 0 -0.5383 2.2849 -0.8593 C 0 0 0 0 0 0 -1.4734 2.5896 0.0479 C 0 0 0 0 0 0 -2.9817 2.5388 -0.1038 C 0 0 0 0 0 0 -3.2578 1.3145 0.7415 C 0 0 0 0 0 0 -2.1660 0.8145 1.3377 C 0 0 0 0 0 0 -0.9227 1.6378 1.0877 C 0 0 1 0 0 0 -0.4747 2.0655 1.9856 H 0 0 0 0 0 0 0.0803 1.1855 -0.0113 C 0 0 0 0 0 0 -6.7326 4.3963 -7.6877 H 0 0 0 0 0 0 -6.8884 5.5437 -6.3592 H 0 0 0 0 0 0 -5.7729 5.8842 -7.6802 H 0 0 0 0 0 0 -5.8613 4.8279 -4.3581 H 0 0 0 0 0 0 -4.0845 3.6572 -3.1268 H 0 0 0 0 0 0 -2.2192 2.5408 -6.8522 H 0 0 0 0 0 0 -4.9021 3.2411 -8.9436 H 0 0 0 0 0 0 -3.9414 4.7289 -8.9289 H 0 0 0 0 0 0 -3.1424 3.1582 -8.9263 H 0 0 0 0 0 0 -1.9609 3.6689 -2.6235 H 0 0 0 0 0 0 -0.0491 1.4933 -2.7169 H 0 0 0 0 0 0 -3.4600 3.4237 0.3161 H 0 0 0 0 0 0 -3.3095 2.3819 -1.1297 H 0 0 0 0 0 0 -4.2488 0.8906 0.8184 H 0 0 0 0 0 0 -2.1526 -0.0610 1.9708 H 0 0 0 0 0 0 -0.0751 0.1541 -0.3308 H 0 0 0 0 0 0 1.1152 1.3296 0.3007 H 0 0 0 0 0 0 1 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 13 1 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 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 20 37 1 0 0 0 M END > ZINC02739080 > 18_R_14_17_20_19 > 34.7904 > 8.74306e-05 > 1 > 18_R_14_17_20_19 > 18_R_14_17_20_19 > ZINC02739080-1498 $$$$ ZINC02741472 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.8167 1.6538 2.6417 C 0 0 0 0 0 0 -5.7679 1.2411 1.2095 C 0 0 0 0 0 0 -4.8346 1.4347 0.2329 C 0 0 0 0 0 0 -5.3676 0.8285 -0.9484 C 0 0 0 0 0 0 -6.5342 0.2559 -0.6978 N 0 0 0 0 0 0 -6.7705 0.5158 0.6061 N 0 0 0 0 0 0 -7.6159 0.2005 1.0617 H 0 0 0 0 0 0 -4.8150 0.7762 -2.3427 C 0 0 0 0 0 0 -3.6386 2.1359 0.3981 N 0 0 0 0 0 0 -2.5617 1.6209 -0.0437 C 0 0 0 0 0 0 -1.2081 2.2573 0.0156 C 0 0 0 0 0 0 -0.0123 1.4831 -0.1382 C 0 0 0 0 0 0 -0.0200 0.0692 -0.2989 C 0 0 0 0 0 0 1.1761 -0.6570 -0.4532 C 0 0 0 0 0 0 2.4126 0.0078 -0.4465 C 0 0 0 0 0 0 2.4498 1.4016 -0.2775 C 0 0 0 0 0 0 1.2545 2.1338 -0.1207 C 0 0 0 0 0 0 1.3428 3.5250 0.0581 C 0 0 0 0 0 0 0.1783 4.2845 0.2272 C 0 0 0 0 0 0 -1.0827 3.6664 0.2090 C 0 0 0 0 0 0 -2.1637 4.4879 0.3741 O 0 0 0 0 0 0 -6.6611 2.3180 2.8248 H 0 0 0 0 0 0 -5.9128 0.7859 3.2936 H 0 0 0 0 0 0 -4.9074 2.1849 2.9240 H 0 0 0 0 0 0 -4.1240 -0.0580 -2.4571 H 0 0 0 0 0 0 -5.6100 0.6526 -3.0784 H 0 0 0 0 0 0 -4.2830 1.6951 -2.5874 H 0 0 0 0 0 0 -2.6112 0.6400 -0.5195 H 0 0 0 0 0 0 -0.9288 -0.5101 -0.2981 H 0 0 0 0 0 0 1.1438 -1.7305 -0.5736 H 0 0 0 0 0 0 3.3309 -0.5496 -0.5643 H 0 0 0 0 0 0 3.4049 1.9068 -0.2658 H 0 0 0 0 0 0 2.3036 4.0187 0.0728 H 0 0 0 0 0 0 0.2501 5.3532 0.3693 H 0 0 0 0 0 0 -2.9707 3.9819 0.4295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC02741472 > 16.8259 > 0.000108733 > 1 > ZINC02741472-1499 $$$$ ZINC02742536 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.4253 -2.1017 -0.7544 C 0 0 0 0 0 0 -1.4297 -0.6170 -0.3649 C 0 0 0 0 0 0 -0.0284 -0.0486 -0.0678 C 0 0 1 0 0 0 0.6015 -0.2410 -0.9384 H 0 0 0 0 0 0 -0.0752 1.4764 0.1289 C 0 0 0 0 0 0 1.3356 2.0641 0.2984 C 0 0 0 0 0 0 2.1775 1.2810 1.2918 C 0 0 0 0 0 0 1.8470 0.0296 1.6702 C 0 0 0 0 0 0 0.6308 -0.7214 1.1562 C 0 0 0 0 0 0 3.2778 1.9792 1.7611 N 0 0 0 0 0 0 4.1732 1.4629 2.6918 N 0 0 0 0 0 0 5.1603 2.2236 3.1798 C 0 0 0 0 0 0 5.3190 3.3952 2.8373 O 0 0 0 0 0 0 6.0553 1.5469 4.1775 C 0 0 0 0 0 0 5.4733 0.8727 5.2775 C 0 0 0 0 0 0 6.2800 0.2444 6.2456 C 0 0 0 0 0 0 7.6805 0.2866 6.1249 C 0 0 0 0 0 0 8.2700 0.9566 5.0366 C 0 0 0 0 0 0 7.4700 1.5879 4.0626 C 0 0 0 0 0 0 8.2724 2.3542 2.7346 Cl 0 0 0 0 0 0 -0.7810 -2.2823 -1.6153 H 0 0 0 0 0 0 -1.0779 -2.7317 0.0644 H 0 0 0 0 0 0 -2.4295 -2.4346 -1.0177 H 0 0 0 0 0 0 -2.0826 -0.4673 0.4962 H 0 0 0 0 0 0 -1.8781 -0.0516 -1.1830 H 0 0 0 0 0 0 -0.5668 1.9570 -0.7178 H 0 0 0 0 0 0 -0.6760 1.7127 1.0085 H 0 0 0 0 0 0 1.8496 2.0408 -0.6636 H 0 0 0 0 0 0 1.2703 3.1118 0.5952 H 0 0 0 0 0 0 2.4409 -0.5061 2.3942 H 0 0 0 0 0 0 -0.0818 -0.7968 1.9783 H 0 0 0 0 0 0 0.9335 -1.7382 0.9053 H 0 0 0 0 0 0 3.4732 2.9303 1.4616 H 0 0 0 0 0 0 4.0576 0.4934 2.9403 H 0 0 0 0 0 0 4.3989 0.8504 5.3944 H 0 0 0 0 0 0 5.8253 -0.2628 7.0851 H 0 0 0 0 0 0 8.3040 -0.1918 6.8665 H 0 0 0 0 0 0 9.3459 0.9862 4.9428 H 0 0 0 0 0 0 1 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 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 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 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 M END > ZINC02742536 > 3_S_9_5_2_4 > 11.5818 > 0.000119602 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC02742536-1500 $$$$ ZINC02743869 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3952 0.5329 -0.2152 C 0 0 0 0 0 0 -0.8206 1.3085 1.0394 C 0 0 0 0 0 0 0.1377 1.0505 2.2106 C 0 0 0 0 0 0 -2.2469 1.0419 1.4101 C 0 0 0 0 0 0 -3.2758 1.9489 1.4538 C 0 0 0 0 0 0 -4.5254 1.3762 1.8376 C 0 0 0 0 0 0 -4.4209 0.0343 2.1185 C 0 0 0 0 0 0 -2.7992 -0.5503 1.8718 S 0 0 0 0 0 0 -5.7830 2.1632 1.9639 C 0 0 0 0 0 0 -5.7872 3.3465 2.2975 O 0 0 0 0 0 0 -6.8819 1.4812 1.6094 N 0 0 0 0 0 0 -8.1412 1.9824 1.6462 N 0 0 0 0 0 0 -9.0895 1.2266 1.2246 C 0 0 0 0 0 0 -10.4650 1.6568 1.2246 C 0 0 0 0 0 0 -11.0671 2.8139 1.6375 C 0 0 0 0 0 0 -12.4677 2.6863 1.3947 C 0 0 0 0 0 0 -12.6889 1.4560 0.8382 C 0 0 0 0 0 0 -11.4603 0.8345 0.7375 N 0 0 0 0 0 0 -11.3133 -0.0900 0.3582 H 0 0 0 0 0 0 -0.4411 -0.5444 -0.0541 H 0 0 0 0 0 0 0.6258 0.7815 -0.5054 H 0 0 0 0 0 0 -1.0443 0.7703 -1.0586 H 0 0 0 0 0 0 -0.7362 2.3687 0.7951 H 0 0 0 0 0 0 1.1640 1.3046 1.9447 H 0 0 0 0 0 0 -0.1365 1.6526 3.0775 H 0 0 0 0 0 0 0.1235 0.0041 2.5164 H 0 0 0 0 0 0 -3.1846 3.0013 1.2232 H 0 0 0 0 0 0 -5.1791 -0.6438 2.4799 H 0 0 0 0 0 0 -6.7744 0.5402 1.2695 H 0 0 0 0 0 0 -8.8849 0.2227 0.8497 H 0 0 0 0 0 0 -10.5515 3.6614 2.0682 H 0 0 0 0 0 0 -13.2306 3.4223 1.6063 H 0 0 0 0 0 0 -13.5990 0.9740 0.5083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 M END > ZINC02743869 > 6.9245 > 9.06186e-05 > 1 > ZINC02743869-1501 $$$$ ZINC02746880 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.2961 6.1210 0.3410 C 0 0 0 0 0 0 -4.9403 5.4751 0.1574 C 0 0 0 0 0 0 -3.8522 6.2030 -0.1446 C 0 0 0 0 0 0 -2.4057 6.2279 -0.4281 C 0 0 0 0 0 0 -3.2882 7.5344 -0.4200 C 0 0 0 0 0 0 -4.9245 4.1010 0.3266 N 0 0 0 0 0 0 -3.7642 3.3452 0.2025 N 0 0 0 0 0 0 -3.7699 2.0270 0.4333 C 0 0 0 0 0 0 -4.8029 1.4147 0.7173 O 0 0 0 0 0 0 -2.4584 1.3114 0.2382 C 0 0 0 0 0 0 -1.2431 1.9838 0.5170 C 0 0 0 0 0 0 -0.0022 1.3411 0.3370 C 0 0 0 0 0 0 1.2008 2.0256 0.6088 C 0 0 0 0 0 0 2.4385 1.3788 0.4241 C 0 0 0 0 0 0 2.4775 0.0466 -0.0314 C 0 0 0 0 0 0 1.2788 -0.6418 -0.3014 C 0 0 0 0 0 0 0.0375 0.0020 -0.1179 C 0 0 0 0 0 0 -1.1657 -0.6817 -0.3769 C 0 0 0 0 0 0 -2.4075 -0.0429 -0.1922 C 0 0 0 0 0 0 -3.5378 -0.7713 -0.4392 O 0 0 0 0 0 0 -6.2562 6.8540 1.1475 H 0 0 0 0 0 0 -6.5914 6.6389 -0.5723 H 0 0 0 0 0 0 -7.0717 5.3936 0.5830 H 0 0 0 0 0 0 -1.6902 6.1194 0.3845 H 0 0 0 0 0 0 -2.0355 5.8971 -1.3965 H 0 0 0 0 0 0 -3.4719 8.0104 -1.3811 H 0 0 0 0 0 0 -3.1269 8.2326 0.3988 H 0 0 0 0 0 0 -5.7614 3.5781 0.5646 H 0 0 0 0 0 0 -2.9407 3.8470 -0.0942 H 0 0 0 0 0 0 -1.2530 3.0007 0.8803 H 0 0 0 0 0 0 1.1830 3.0472 0.9593 H 0 0 0 0 0 0 3.3591 1.9046 0.6325 H 0 0 0 0 0 0 3.4272 -0.4491 -0.1721 H 0 0 0 0 0 0 1.3162 -1.6647 -0.6475 H 0 0 0 0 0 0 -1.1444 -1.7082 -0.7132 H 0 0 0 0 0 0 -4.3180 -0.3288 -0.1177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 6 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC02746880 > 31.7382 > 9.4033e-05 > 1 > ZINC02746880-1502 $$$$ ZINC02748690 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.6285 -1.2058 -0.6468 C 0 0 0 0 0 0 -4.7925 -0.7437 -0.0062 C 0 0 0 0 0 0 -4.8111 0.5391 0.5728 C 0 0 0 0 0 0 -3.6727 1.3680 0.5170 C 0 0 0 0 0 0 -2.4961 0.9071 -0.1261 C 0 0 0 0 0 0 -2.4870 -0.3832 -0.7071 C 0 0 0 0 0 0 -1.2729 1.7684 -0.2303 C 0 0 0 0 0 0 -1.3167 2.9252 -0.6478 O 0 0 0 0 0 0 -0.1296 1.1873 0.1560 N 0 0 0 0 0 0 1.0689 1.8886 0.1060 N 0 0 0 0 0 0 2.2965 1.2617 0.2133 C 0 0 0 0 0 0 3.4943 1.8555 0.0638 C 0 0 0 0 0 0 4.7937 1.0829 0.2084 C 0 0 0 0 0 0 5.6611 1.1931 -1.0579 C 0 0 0 0 0 0 5.7076 2.6111 -1.5945 C 0 0 0 0 0 0 4.8241 3.5604 -1.2408 C 0 0 0 0 0 0 3.6648 3.3326 -0.2828 C 0 0 0 0 0 0 -3.7730 3.1750 1.4236 Br 0 0 0 0 0 0 -3.6144 -2.1878 -1.0989 H 0 0 0 0 0 0 -5.6716 -1.3702 0.0405 H 0 0 0 0 0 0 -5.7023 0.8947 1.0689 H 0 0 0 0 0 0 -1.6060 -0.7417 -1.2208 H 0 0 0 0 0 0 -0.0948 0.2519 0.5312 H 0 0 0 0 0 0 0.9929 2.8563 -0.1944 H 0 0 0 0 0 0 2.2328 0.2101 0.4560 H 0 0 0 0 0 0 5.3343 1.5009 1.0587 H 0 0 0 0 0 0 4.6023 0.0359 0.4464 H 0 0 0 0 0 0 6.6753 0.8551 -0.8427 H 0 0 0 0 0 0 5.2693 0.5457 -1.8432 H 0 0 0 0 0 0 6.4916 2.8408 -2.3021 H 0 0 0 0 0 0 4.9192 4.5554 -1.6515 H 0 0 0 0 0 0 2.7576 3.7394 -0.7291 H 0 0 0 0 0 0 3.8569 3.8931 0.6325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC02748690 > 19.0004 > 0.000112463 > 1 > ZINC02748690-1503 $$$$ ZINC02750522 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3191 -2.9376 -0.4350 C 0 0 0 0 0 0 -1.1296 -2.2645 0.2639 C 0 0 1 0 0 0 -1.2171 -2.4546 1.3347 H 0 0 0 0 0 0 0.2108 -2.8536 -0.2193 C 0 0 0 0 0 0 1.3965 -1.9876 0.2226 C 0 0 0 0 0 0 1.2818 -0.5683 -0.3561 C 0 0 0 0 0 0 -0.1090 0.0204 -0.1793 C 0 0 0 0 0 0 -1.1795 -0.7514 0.1048 C 0 0 0 0 0 0 -0.1507 1.3974 -0.3257 N 0 0 0 0 0 0 -1.3204 2.1428 -0.2173 N 0 0 0 0 0 0 -1.3108 3.4643 -0.4321 C 0 0 0 0 0 0 -0.2729 4.0802 -0.6875 O 0 0 0 0 0 0 -2.6239 4.1810 -0.2572 C 0 0 0 0 0 0 -3.8344 3.5164 -0.5700 C 0 0 0 0 0 0 -5.0733 4.1640 -0.4129 C 0 0 0 0 0 0 -5.1218 5.4899 0.0503 C 0 0 0 0 0 0 -3.9273 6.1716 0.3439 C 0 0 0 0 0 0 -2.6824 5.5321 0.1839 C 0 0 0 0 0 0 -1.5595 6.2571 0.4646 O 0 0 0 0 0 0 -6.5319 3.3262 -0.7898 Cl 0 0 0 0 0 0 -2.3059 -2.7511 -1.5095 H 0 0 0 0 0 0 -2.3012 -4.0177 -0.2856 H 0 0 0 0 0 0 -3.2687 -2.5701 -0.0448 H 0 0 0 0 0 0 0.3279 -3.8712 0.1558 H 0 0 0 0 0 0 0.2146 -2.9265 -1.3081 H 0 0 0 0 0 0 1.4244 -1.9390 1.3121 H 0 0 0 0 0 0 2.3363 -2.4431 -0.0911 H 0 0 0 0 0 0 1.4955 -0.6007 -1.4255 H 0 0 0 0 0 0 2.0329 0.0811 0.0960 H 0 0 0 0 0 0 -2.1538 -0.3101 0.2460 H 0 0 0 0 0 0 0.6846 1.9313 -0.5468 H 0 0 0 0 0 0 -2.1481 1.6375 0.0564 H 0 0 0 0 0 0 -3.8307 2.5033 -0.9437 H 0 0 0 0 0 0 -6.0730 5.9869 0.1713 H 0 0 0 0 0 0 -3.9640 7.1955 0.6875 H 0 0 0 0 0 0 -0.7687 5.8213 0.1594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 M END > ZINC02750522 > 2_S_8_4_1_3 > 3.47161 > 0.000134044 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02750522-1504 $$$$ ZINC02750523 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2700 1.7049 0.2297 C 0 0 0 0 0 0 0.1285 0.1787 0.1468 C 0 0 2 0 0 0 -0.9341 -0.0638 0.1961 H 0 0 0 0 0 0 0.8334 -0.5146 1.3298 C 0 0 0 0 0 0 0.9738 -2.0232 1.0936 C 0 0 0 0 0 0 1.8070 -2.3034 -0.1673 C 0 0 0 0 0 0 1.3719 -1.4546 -1.3516 C 0 0 0 0 0 0 0.6133 -0.3489 -1.1964 C 0 0 0 0 0 0 1.8132 -1.9389 -2.5723 N 0 0 0 0 0 0 1.5219 -1.3279 -3.7877 N 0 0 0 0 0 0 1.9038 -1.8875 -4.9426 C 0 0 0 0 0 0 2.5574 -2.9330 -4.9807 O 0 0 0 0 0 0 1.5724 -1.1250 -6.1985 C 0 0 0 0 0 0 0.3938 -0.3422 -6.2550 C 0 0 0 0 0 0 0.0640 0.3806 -7.4159 C 0 0 0 0 0 0 0.9020 0.3251 -8.5427 C 0 0 0 0 0 0 2.0645 -0.4657 -8.5106 C 0 0 0 0 0 0 2.3989 -1.1969 -7.3540 C 0 0 0 0 0 0 3.5289 -1.9629 -7.3961 O 0 0 0 0 0 0 -1.3709 1.3353 -7.4522 Cl 0 0 0 0 0 0 1.3134 2.0121 0.1488 H 0 0 0 0 0 0 -0.2854 2.1991 -0.5680 H 0 0 0 0 0 0 -0.1145 2.0831 1.1776 H 0 0 0 0 0 0 1.8270 -0.0869 1.4737 H 0 0 0 0 0 0 0.2834 -0.3281 2.2531 H 0 0 0 0 0 0 1.4348 -2.5011 1.9586 H 0 0 0 0 0 0 -0.0167 -2.4674 0.9857 H 0 0 0 0 0 0 2.8537 -2.0745 0.0388 H 0 0 0 0 0 0 1.7597 -3.3641 -0.4180 H 0 0 0 0 0 0 0.2968 0.2256 -2.0529 H 0 0 0 0 0 0 2.3632 -2.7904 -2.6360 H 0 0 0 0 0 0 1.0512 -0.4383 -3.7387 H 0 0 0 0 0 0 -0.2795 -0.2915 -5.4124 H 0 0 0 0 0 0 0.6490 0.8803 -9.4338 H 0 0 0 0 0 0 2.7019 -0.5188 -9.3817 H 0 0 0 0 0 0 3.5830 -2.5587 -6.6541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 M END > ZINC02750523 > 2_R_8_4_1_3 > 3.47488 > 5.84899e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02750523-1505 $$$$ ZINC02753858 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4209 1.3521 0.1796 C 0 0 0 0 0 0 -0.0120 -0.1282 0.0502 C 0 0 1 0 0 0 -0.9236 -0.7265 0.0027 H 0 0 0 0 0 0 0.7505 -0.3600 -1.2707 C 0 0 0 0 0 0 1.3357 -1.7745 -1.3442 C 0 0 0 0 0 0 2.3303 -2.0148 -0.1992 C 0 0 0 0 0 0 1.8205 -1.4855 1.1288 C 0 0 0 0 0 0 0.7684 -0.6496 1.2606 C 0 0 0 0 0 0 0.3085 -0.1795 2.4811 N 0 0 0 0 0 0 0.8941 -0.4944 3.7030 N 0 0 0 0 0 0 0.4201 0.0327 4.8381 C 0 0 0 0 0 0 -0.5409 0.8019 4.8556 O 0 0 0 0 0 0 1.1401 -0.3862 6.0872 C 0 0 0 0 0 0 1.3508 -1.7646 6.3304 C 0 0 0 0 0 0 2.0031 -2.1976 7.5008 C 0 0 0 0 0 0 2.4499 -1.2546 8.4436 C 0 0 0 0 0 0 2.2432 0.1183 8.2132 C 0 0 0 0 0 0 1.5915 0.5608 7.0441 C 0 0 0 0 0 0 1.4140 2.2671 6.8176 Cl 0 0 0 0 0 0 0.4503 1.9898 0.3348 H 0 0 0 0 0 0 -0.9244 1.6971 -0.7240 H 0 0 0 0 0 0 -1.1114 1.5186 1.0063 H 0 0 0 0 0 0 0.0865 -0.1890 -2.1189 H 0 0 0 0 0 0 1.5603 0.3654 -1.3635 H 0 0 0 0 0 0 1.8257 -1.9355 -2.3052 H 0 0 0 0 0 0 0.5250 -2.5023 -1.2853 H 0 0 0 0 0 0 3.2792 -1.5225 -0.4153 H 0 0 0 0 0 0 2.5396 -3.0809 -0.1072 H 0 0 0 0 0 0 2.3737 -1.8208 1.9920 H 0 0 0 0 0 0 -0.4653 0.4764 2.5303 H 0 0 0 0 0 0 1.6976 -1.1014 3.6764 H 0 0 0 0 0 0 0.9940 -2.5016 5.6247 H 0 0 0 0 0 0 2.1536 -3.2531 7.6796 H 0 0 0 0 0 0 2.9487 -1.5820 9.3445 H 0 0 0 0 0 0 2.5892 0.8425 8.9364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC02753858 > 2_S_8_4_1_3 > 8.16347 > 0.000131341 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02753858-1506 $$$$ ZINC02753859 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.6015 1.8800 1.4958 C 0 0 0 0 0 0 0.0475 1.5227 0.1444 C 0 0 2 0 0 0 -0.5371 1.9968 -0.6459 H 0 0 0 0 0 0 -0.0181 0.0001 -0.0959 C 0 0 0 0 0 0 0.7836 -0.4109 -1.3356 C 0 0 0 0 0 0 2.2655 -0.0416 -1.1756 C 0 0 0 0 0 0 2.4545 1.3458 -0.5899 C 0 0 0 0 0 0 1.4721 2.0650 -0.0065 C 0 0 0 0 0 0 1.6579 3.3338 0.5205 N 0 0 0 0 0 0 2.8868 3.9849 0.5539 N 0 0 0 0 0 0 3.0432 5.1018 1.2745 C 0 0 0 0 0 0 2.1259 5.5966 1.9294 O 0 0 0 0 0 0 4.4178 5.7040 1.2296 C 0 0 0 0 0 0 5.5381 4.8815 1.4979 C 0 0 0 0 0 0 6.8415 5.4143 1.4864 C 0 0 0 0 0 0 7.0382 6.7788 1.2088 C 0 0 0 0 0 0 5.9312 7.6064 0.9435 C 0 0 0 0 0 0 4.6229 7.0814 0.9524 C 0 0 0 0 0 0 3.3208 8.1570 0.5755 Cl 0 0 0 0 0 0 0.0003 1.5184 2.3305 H 0 0 0 0 0 0 -0.7352 2.9549 1.6177 H 0 0 0 0 0 0 -1.5905 1.4292 1.5835 H 0 0 0 0 0 0 0.3743 -0.5297 0.7736 H 0 0 0 0 0 0 -1.0566 -0.3151 -0.2047 H 0 0 0 0 0 0 0.6825 -1.4814 -1.5181 H 0 0 0 0 0 0 0.3724 0.0918 -2.2123 H 0 0 0 0 0 0 2.7624 -0.7551 -0.5174 H 0 0 0 0 0 0 2.7681 -0.0977 -2.1417 H 0 0 0 0 0 0 3.4583 1.7344 -0.6607 H 0 0 0 0 0 0 0.9054 3.8092 1.0093 H 0 0 0 0 0 0 3.6206 3.5949 -0.0156 H 0 0 0 0 0 0 5.4000 3.8357 1.7337 H 0 0 0 0 0 0 7.6897 4.7785 1.6986 H 0 0 0 0 0 0 8.0362 7.1929 1.2015 H 0 0 0 0 0 0 6.0831 8.6540 0.7274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC02753859 > 2_R_8_4_1_3 > 8.14295 > 5.9118e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02753859-1507 $$$$ ZINC02754011 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1965 4.1462 0.6220 C 0 0 0 0 0 0 0.9293 3.5779 0.1495 C 0 0 0 0 0 0 1.0947 2.1129 0.0874 C 0 0 0 0 0 0 0.5923 1.2850 1.1172 C 0 0 0 0 0 0 0.7415 -0.1145 1.0505 C 0 0 0 0 0 0 1.3895 -0.7023 -0.0506 C 0 0 0 0 0 0 1.8870 0.1098 -1.0855 C 0 0 0 0 0 0 1.7386 1.5093 -1.0179 C 0 0 0 0 0 0 1.5315 -2.0465 -0.1154 F 0 0 0 0 0 0 2.0379 4.2985 -0.2664 N 0 0 0 0 0 0 2.1036 5.6863 -0.2431 N 0 0 0 0 0 0 3.2485 6.3101 -0.5408 C 0 0 0 0 0 0 4.2680 5.6883 -0.8419 O 0 0 0 0 0 0 3.2494 7.8443 -0.4952 C 0 0 0 0 0 0 3.5809 8.4357 -1.8823 C 0 0 0 0 0 0 3.6105 9.9735 -1.8477 C 0 0 0 0 0 0 4.5995 10.4860 -0.7886 C 0 0 0 0 0 0 4.2852 9.9003 0.5972 C 0 0 0 0 0 0 4.2539 8.3626 0.5564 C 0 0 0 0 0 0 -0.3215 5.2149 0.6960 H 0 0 0 0 0 0 -1.0307 3.5405 0.9456 H 0 0 0 0 0 0 0.0995 1.7212 1.9735 H 0 0 0 0 0 0 0.3609 -0.7410 1.8434 H 0 0 0 0 0 0 2.3787 -0.3451 -1.9325 H 0 0 0 0 0 0 2.1124 2.1167 -1.8293 H 0 0 0 0 0 0 2.9122 3.8340 -0.4954 H 0 0 0 0 0 0 1.2535 6.1691 0.0014 H 0 0 0 0 0 0 2.2519 8.1814 -0.2099 H 0 0 0 0 0 0 4.5491 8.0627 -2.2222 H 0 0 0 0 0 0 2.8504 8.0980 -2.6188 H 0 0 0 0 0 0 2.6118 10.3564 -1.6333 H 0 0 0 0 0 0 3.8846 10.3616 -2.8295 H 0 0 0 0 0 0 4.5722 11.5756 -0.7485 H 0 0 0 0 0 0 5.6162 10.2146 -1.0773 H 0 0 0 0 0 0 3.3238 10.2792 0.9465 H 0 0 0 0 0 0 5.0296 10.2373 1.3197 H 0 0 0 0 0 0 3.9989 7.9733 1.5431 H 0 0 0 0 0 0 5.2536 7.9862 0.3309 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 10 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 10 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 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 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC02754011 > 2.48514 > 9.23921e-05 > 1 > ZINC02754011-1508 $$$$ ZINC02755323 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.0348 -1.1390 -0.5345 C 0 0 0 0 0 0 -7.2102 -0.6184 0.0382 C 0 0 0 0 0 0 -7.2235 0.6980 0.5371 C 0 0 0 0 0 0 -6.0661 1.4981 0.4688 C 0 0 0 0 0 0 -4.8779 0.9794 -0.0994 C 0 0 0 0 0 0 -4.8747 -0.3427 -0.6049 C 0 0 0 0 0 0 -3.6412 1.8233 -0.2007 C 0 0 0 0 0 0 -3.6709 2.9938 -0.5811 O 0 0 0 0 0 0 -2.5024 1.2186 0.1642 N 0 0 0 0 0 0 -1.2946 1.9047 0.1235 N 0 0 0 0 0 0 -0.0758 1.2591 0.2078 C 0 0 0 0 0 0 1.1157 1.8605 0.0712 C 0 0 0 0 0 0 1.3771 3.3446 -0.1744 C 0 0 0 0 0 0 2.9262 3.3800 -0.1925 C 0 0 1 0 0 0 3.3930 4.3571 -0.0640 H 0 0 0 0 0 0 3.2329 2.3445 0.9043 C 0 0 0 0 0 0 2.4837 1.2110 0.1932 C 0 0 2 0 0 0 2.5249 0.2305 0.6689 H 0 0 0 0 0 0 3.1169 1.3121 -1.1808 C 0 0 0 0 0 0 3.3881 2.6012 -1.4092 C 0 0 0 0 0 0 -6.1110 2.7522 0.9785 F 0 0 0 0 0 0 -6.0260 -2.1464 -0.9267 H 0 0 0 0 0 0 -8.1028 -1.2249 0.0918 H 0 0 0 0 0 0 -8.1230 1.1026 0.9772 H 0 0 0 0 0 0 -3.9855 -0.7480 -1.0665 H 0 0 0 0 0 0 -2.4791 0.2762 0.5216 H 0 0 0 0 0 0 -1.3584 2.8820 -0.1481 H 0 0 0 0 0 0 -0.1397 0.1992 0.4101 H 0 0 0 0 0 0 0.9372 3.6860 -1.1124 H 0 0 0 0 0 0 0.9707 3.9391 0.6448 H 0 0 0 0 0 0 2.8172 2.6022 1.8809 H 0 0 0 0 0 0 4.3006 2.1454 1.0189 H 0 0 0 0 0 0 3.2765 0.4763 -1.8462 H 0 0 0 0 0 0 3.8133 3.0418 -2.2995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02755323 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 70.843 > 0.000172303 > 1 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > ZINC02755323-1509 $$$$ ZINC02755350 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1939 0.3716 0.2766 C 0 0 0 0 0 0 -0.6832 1.2004 1.4689 C 0 0 0 0 0 0 0.1244 0.9753 2.7041 C 0 0 0 0 0 0 1.0990 1.7830 3.2295 C 0 0 0 0 0 0 1.6765 1.2633 4.4254 C 0 0 0 0 0 0 1.1465 0.0549 4.8054 C 0 0 0 0 0 0 -0.1000 -0.4521 3.6810 S 0 0 0 0 0 0 1.4951 -0.7264 5.9636 C 0 0 0 0 0 0 2.2555 -0.2720 6.9789 C 0 0 0 0 0 0 0.9953 -2.0206 5.9404 N 0 0 0 0 0 0 1.2110 -2.9535 6.9498 N 0 0 0 0 0 0 0.6996 -4.1857 6.8642 C 0 0 0 0 0 0 0.0078 -4.5287 5.9040 O 0 0 0 0 0 0 0.9748 -5.0801 8.0108 C 0 0 0 0 0 0 2.0473 -5.0789 8.9511 C 0 0 0 0 0 0 1.8248 -6.1325 9.7904 C 0 0 0 0 0 0 0.6938 -6.7954 9.4339 O 0 0 0 0 0 0 0.1853 -6.1531 8.3439 C 0 0 0 0 0 0 -1.0691 -6.7399 7.7837 C 0 0 0 0 0 0 -0.2452 -0.6961 0.4917 H 0 0 0 0 0 0 0.8402 0.6129 0.0289 H 0 0 0 0 0 0 -0.8025 0.5624 -0.6074 H 0 0 0 0 0 0 -0.6645 2.2588 1.2065 H 0 0 0 0 0 0 -1.7275 0.9603 1.6722 H 0 0 0 0 0 0 1.4168 2.7224 2.8010 H 0 0 0 0 0 0 2.4570 1.7909 4.9523 H 0 0 0 0 0 0 2.5136 -0.8786 7.8322 H 0 0 0 0 0 0 2.6409 0.7366 6.9782 H 0 0 0 0 0 0 0.4300 -2.3500 5.1629 H 0 0 0 0 0 0 1.7474 -2.6416 7.7423 H 0 0 0 0 0 0 2.8829 -4.3972 9.0044 H 0 0 0 0 0 0 2.3464 -6.5392 10.6452 H 0 0 0 0 0 0 -0.8935 -7.1381 6.7843 H 0 0 0 0 0 0 -1.4409 -7.5508 8.4102 H 0 0 0 0 0 0 -1.8507 -5.9837 7.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02755350 > -8.7408 > 0.000113786 > 1 > ZINC02755350-1510 $$$$ ZINC02760792 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5476 -0.1390 -3.1239 C 0 0 0 0 0 0 -2.4225 0.9275 -2.4491 C 0 0 0 0 0 0 -2.9834 0.4682 -1.1252 C 0 0 0 0 0 0 -4.1373 -0.2760 -1.0560 C 0 0 0 0 0 0 -4.5842 -0.6191 0.5856 S 0 0 0 0 0 0 -3.2097 0.2584 1.2180 C 0 0 0 0 0 0 -2.4344 0.7511 0.1823 C 0 0 0 0 0 0 -1.1780 1.5295 0.4535 C 0 0 0 0 0 0 -1.0301 2.2518 1.4353 O 0 0 0 0 0 0 -0.1674 1.3117 -0.3769 N 0 0 0 0 0 0 -2.9775 0.4414 2.5473 N 0 0 0 0 0 0 -3.4740 -0.2159 3.6097 C 0 0 0 0 0 0 -4.2424 -1.1740 3.5498 O 0 0 0 0 0 0 -2.9915 0.3112 4.9313 C 0 0 0 0 0 0 -1.6242 0.6360 5.1075 C 0 0 0 0 0 0 -1.1543 1.1134 6.3467 C 0 0 0 0 0 0 -2.0459 1.2655 7.4246 C 0 0 0 0 0 0 -3.4054 0.9393 7.2605 C 0 0 0 0 0 0 -3.8808 0.4626 6.0230 C 0 0 0 0 0 0 -5.2003 0.1810 5.9010 F 0 0 0 0 0 0 -4.9972 -0.7697 -2.1748 C 0 0 0 0 0 0 -1.1530 0.2273 -4.0721 H 0 0 0 0 0 0 -0.7032 -0.4333 -2.5027 H 0 0 0 0 0 0 -2.1226 -1.0404 -3.3366 H 0 0 0 0 0 0 -3.2369 1.1884 -3.1259 H 0 0 0 0 0 0 -1.8626 1.8558 -2.3379 H 0 0 0 0 0 0 -0.2920 0.6698 -1.1422 H 0 0 0 0 0 0 0.7064 1.7807 -0.2034 H 0 0 0 0 0 0 -2.3250 1.1833 2.7655 H 0 0 0 0 0 0 -0.9230 0.5105 4.2946 H 0 0 0 0 0 0 -0.1089 1.3583 6.4714 H 0 0 0 0 0 0 -1.6892 1.6301 8.3770 H 0 0 0 0 0 0 -4.0946 1.0551 8.0838 H 0 0 0 0 0 0 -4.4375 -1.4265 -2.8397 H 0 0 0 0 0 0 -5.8495 -1.3345 -1.7955 H 0 0 0 0 0 0 -5.3883 0.0609 -2.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02760792 > -0.873297 > 0.000132229 > 1 > ZINC02760792-1511 $$$$ ZINC02763750 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.9560 2.8879 -2.1265 C 0 0 0 0 0 0 0.9651 1.7952 -1.0693 C 0 0 0 0 0 0 -0.2492 1.1466 -0.7683 C 0 0 0 0 0 0 -0.2859 0.1093 0.1777 C 0 0 0 0 0 0 0.8951 -0.2903 0.8256 C 0 0 0 0 0 0 2.1257 0.3446 0.5469 C 0 0 0 0 0 0 2.1560 1.4105 -0.3953 C 0 0 0 0 0 0 3.3905 2.0332 -0.7018 N 0 0 0 0 0 0 3.7545 3.2867 -0.4006 C 0 0 0 0 0 0 2.9928 4.1506 0.0323 O 0 0 0 0 0 0 5.2133 3.5343 -0.6825 C 0 0 0 0 0 0 5.8178 4.8301 -0.6933 C 0 0 0 0 0 0 7.1356 4.6341 -0.9793 C 0 0 0 0 0 0 7.2793 3.2717 -1.1296 N 0 0 0 0 0 0 6.1216 2.5916 -0.9547 N 0 0 0 0 0 0 8.1490 2.8012 -1.3488 H 0 0 0 0 0 0 5.0886 6.3739 -0.4237 Cl 0 0 0 0 0 0 3.3772 -0.1300 1.2940 C 0 0 0 0 0 0 3.2540 0.1215 2.8048 C 0 0 0 0 0 0 3.6924 -1.6032 0.9896 C 0 0 0 0 0 0 0.9543 3.8701 -1.6535 H 0 0 0 0 0 0 1.8280 2.8160 -2.7761 H 0 0 0 0 0 0 0.0703 2.8187 -2.7579 H 0 0 0 0 0 0 -1.1616 1.4405 -1.2666 H 0 0 0 0 0 0 -1.2204 -0.3831 0.4040 H 0 0 0 0 0 0 0.8492 -1.0913 1.5481 H 0 0 0 0 0 0 4.1739 1.4477 -0.9547 H 0 0 0 0 0 0 7.9542 5.3309 -1.0869 H 0 0 0 0 0 0 4.2465 0.4375 0.9664 H 0 0 0 0 0 0 2.4308 -0.4407 3.2458 H 0 0 0 0 0 0 4.1667 -0.1651 3.3275 H 0 0 0 0 0 0 3.0780 1.1788 3.0074 H 0 0 0 0 0 0 3.8191 -1.7604 -0.0820 H 0 0 0 0 0 0 4.6153 -1.9158 1.4787 H 0 0 0 0 0 0 2.8992 -2.2688 1.3302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02763750 > 31.2198 > 0.000158511 > 1 > ZINC02763750-1512 $$$$ ZINC02764567 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7600 2.9986 0.3174 C 0 0 0 0 0 0 -0.8247 3.9586 0.7368 C 0 0 0 0 0 0 0.5452 3.7590 0.4916 C 0 0 0 0 0 0 0.9984 2.6046 -0.1925 C 0 0 0 0 0 0 0.0496 1.6326 -0.6325 C 0 0 0 0 0 0 -1.3237 1.8427 -0.3557 C 0 0 0 0 0 0 0.4655 0.3775 -1.3626 C 0 0 0 0 0 0 1.5461 -0.1732 -1.1681 O 0 0 0 0 0 0 -0.3681 -0.0646 -2.2967 N 0 0 0 0 0 0 2.3884 2.3761 -0.3958 N 0 0 0 0 0 0 3.3803 3.2511 -0.6186 C 0 0 0 0 0 0 3.2527 4.4736 -0.5678 O 0 0 0 0 0 0 4.6950 2.5887 -0.8825 C 0 0 0 0 0 0 4.7984 1.3721 -1.5205 C 0 0 0 0 0 0 6.4523 0.8709 -1.7169 S 0 0 0 0 0 0 7.0143 2.3200 -0.9359 C 0 0 0 0 0 0 5.9800 3.1402 -0.5561 C 0 0 0 0 0 0 6.2374 4.4687 0.1101 C 0 0 0 0 0 0 7.6898 4.6171 0.6111 C 0 0 0 0 0 0 8.7184 4.0832 -0.4045 C 0 0 0 0 0 0 8.4665 2.6013 -0.7332 C 0 0 0 0 0 0 -2.8113 3.1457 0.5205 H 0 0 0 0 0 0 -1.1532 4.8449 1.2602 H 0 0 0 0 0 0 1.2428 4.5021 0.8501 H 0 0 0 0 0 0 -2.0604 1.1087 -0.6467 H 0 0 0 0 0 0 -1.2135 0.4449 -2.4932 H 0 0 0 0 0 0 -0.1062 -0.8836 -2.8208 H 0 0 0 0 0 0 2.6516 1.4056 -0.5097 H 0 0 0 0 0 0 4.0099 0.7382 -1.9027 H 0 0 0 0 0 0 6.0241 5.2672 -0.6016 H 0 0 0 0 0 0 5.5516 4.6221 0.9440 H 0 0 0 0 0 0 7.8948 5.6586 0.8601 H 0 0 0 0 0 0 7.8002 4.0531 1.5381 H 0 0 0 0 0 0 8.6357 4.6697 -1.3206 H 0 0 0 0 0 0 9.7363 4.2217 -0.0394 H 0 0 0 0 0 0 9.0345 2.3118 -1.6179 H 0 0 0 0 0 0 8.8317 1.9804 0.0853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02764567 > -4.73701 > 0.000116034 > 1 > ZINC02764567-1513 $$$$ ZINC02767146 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 3.9405 2.8514 -0.3577 C 0 0 0 0 0 0 3.4267 1.7277 0.5602 C 0 0 0 0 0 0 3.2918 2.1823 2.0272 C 0 0 0 0 0 0 2.1616 1.0364 0.0118 C 0 0 0 0 0 0 2.1660 -0.2197 -0.5017 C 0 0 0 0 0 0 0.9084 -0.9350 -0.9822 C 0 0 0 0 0 0 3.4148 -1.0747 -0.6512 C 0 0 0 0 0 0 0.9640 1.7428 0.0785 N 0 0 0 0 0 0 0.8596 3.1042 0.3271 N 0 0 0 0 0 0 -0.2801 3.7591 0.0805 C 0 0 0 0 0 0 -1.2789 3.1956 -0.3673 O 0 0 0 0 0 0 -0.2494 5.2295 0.3819 C 0 0 0 0 0 0 0.8022 6.0176 -0.1439 C 0 0 0 0 0 0 0.8549 7.4032 0.1004 C 0 0 0 0 0 0 -0.1477 8.0171 0.8722 C 0 0 0 0 0 0 -1.1996 7.2436 1.3974 C 0 0 0 0 0 0 -1.2598 5.8556 1.1584 C 0 0 0 0 0 0 -2.5632 4.9706 1.8744 Cl 0 0 0 0 0 0 3.2772 3.7126 -0.3956 H 0 0 0 0 0 0 4.9146 3.2089 -0.0225 H 0 0 0 0 0 0 4.0640 2.4871 -1.3783 H 0 0 0 0 0 0 4.2235 0.9887 0.6015 H 0 0 0 0 0 0 2.8979 1.3751 2.6461 H 0 0 0 0 0 0 4.2660 2.4536 2.4354 H 0 0 0 0 0 0 2.6438 3.0456 2.1611 H 0 0 0 0 0 0 0.9864 -1.1472 -2.0489 H 0 0 0 0 0 0 0.8031 -1.8853 -0.4582 H 0 0 0 0 0 0 -0.0146 -0.3790 -0.8266 H 0 0 0 0 0 0 3.6352 -1.5892 0.2843 H 0 0 0 0 0 0 3.2764 -1.8294 -1.4259 H 0 0 0 0 0 0 4.2829 -0.4869 -0.9475 H 0 0 0 0 0 0 0.1156 1.3215 -0.2858 H 0 0 0 0 0 0 1.6821 3.5459 0.7086 H 0 0 0 0 0 0 1.5680 5.5628 -0.7562 H 0 0 0 0 0 0 1.6597 7.9967 -0.3106 H 0 0 0 0 0 0 -0.1131 9.0806 1.0605 H 0 0 0 0 0 0 -1.9680 7.7151 1.9928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 M END > ZINC02767146 > 6.95912 > 6.68881e-05 > 1 > ZINC02767146-1514 $$$$ ZINC02777395 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.1518 2.1542 0.0700 C 0 0 0 0 0 0 0.1401 1.4172 -0.0107 C 0 0 0 0 0 0 1.4259 1.7934 -0.2807 C 0 0 0 0 0 0 2.2008 0.6022 -0.2034 C 0 0 0 0 0 0 1.3410 -0.4199 0.1022 C 0 0 0 0 0 0 0.0766 0.0755 0.2234 O 0 0 0 0 0 0 1.4806 -1.8860 0.3401 C 0 0 0 0 0 0 3.6533 0.5219 -0.4428 C 0 0 0 0 0 0 4.2433 -0.5742 -0.9557 C 0 0 0 0 0 0 4.3458 1.6574 -0.0559 N 0 0 0 0 0 0 5.7267 1.7844 -0.1547 N 0 0 0 0 0 0 6.3533 2.8369 0.3844 C 0 0 0 0 0 0 5.7502 3.7263 0.9850 O 0 0 0 0 0 0 7.8443 2.8521 0.2081 C 0 0 0 0 0 0 8.5905 1.7026 0.5621 C 0 0 0 0 0 0 9.9925 1.6860 0.4316 C 0 0 0 0 0 0 10.6645 2.8225 -0.0526 C 0 0 0 0 0 0 9.9328 3.9719 -0.4050 C 0 0 0 0 0 0 8.5290 3.9972 -0.2780 C 0 0 0 0 0 0 7.7015 5.4346 -0.7716 Cl 0 0 0 0 0 0 -1.8627 1.7659 -0.6593 H 0 0 0 0 0 0 -1.5929 2.0506 1.0613 H 0 0 0 0 0 0 -1.0090 3.2164 -0.1281 H 0 0 0 0 0 0 1.7600 2.7935 -0.5140 H 0 0 0 0 0 0 0.6536 -2.2627 0.9421 H 0 0 0 0 0 0 1.4860 -2.4309 -0.6034 H 0 0 0 0 0 0 2.4067 -2.1064 0.8707 H 0 0 0 0 0 0 5.3083 -0.6414 -1.1113 H 0 0 0 0 0 0 3.6615 -1.4378 -1.2400 H 0 0 0 0 0 0 3.8737 2.4157 0.4280 H 0 0 0 0 0 0 6.2059 1.0700 -0.6789 H 0 0 0 0 0 0 8.0889 0.8295 0.9553 H 0 0 0 0 0 0 10.5532 0.8048 0.7105 H 0 0 0 0 0 0 11.7405 2.8156 -0.1522 H 0 0 0 0 0 0 10.4492 4.8437 -0.7797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC02777395 > 0.411087 > 0.000139514 > 1 > ZINC02777395-1515 $$$$ ZINC02777400 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 10.9372 2.2216 -0.5359 C 0 0 0 0 0 0 9.4589 2.1633 -0.3632 C 0 0 0 0 0 0 8.4394 3.0255 -0.6551 C 0 0 0 0 0 0 7.2463 2.3657 -0.2491 C 0 0 0 0 0 0 7.6160 1.1577 0.2844 C 0 0 0 0 0 0 8.9706 1.0256 0.2074 O 0 0 0 0 0 0 6.8933 0.0125 0.9145 C 0 0 0 0 0 0 5.8828 2.9213 -0.3527 C 0 0 0 0 0 0 5.6630 4.2487 -0.4032 C 0 0 0 0 0 0 4.8749 1.9753 -0.4309 N 0 0 0 0 0 0 3.5228 2.2899 -0.4181 N 0 0 0 0 0 0 2.6117 1.3406 -0.1725 C 0 0 0 0 0 0 2.9366 0.1691 0.0290 O 0 0 0 0 0 0 1.1856 1.7347 -0.1845 C 0 0 0 0 0 0 0.0589 0.9534 -0.1556 C 0 0 0 0 0 0 -1.1519 1.7087 -0.1682 C 0 0 0 0 0 0 -0.9346 3.0619 -0.2009 C 0 0 0 0 0 0 0.7685 3.4365 -0.2135 S 0 0 0 0 0 0 11.4404 2.1470 0.4281 H 0 0 0 0 0 0 11.2839 1.4006 -1.1633 H 0 0 0 0 0 0 11.2394 3.1578 -1.0049 H 0 0 0 0 0 0 8.5405 3.9991 -1.1105 H 0 0 0 0 0 0 6.4157 -0.6093 0.1576 H 0 0 0 0 0 0 7.5795 -0.6169 1.4813 H 0 0 0 0 0 0 6.1247 0.3680 1.6013 H 0 0 0 0 0 0 6.4819 4.9507 -0.3480 H 0 0 0 0 0 0 4.6742 4.6690 -0.4967 H 0 0 0 0 0 0 5.0842 0.9863 -0.3437 H 0 0 0 0 0 0 3.2835 3.2513 -0.6032 H 0 0 0 0 0 0 0.0741 -0.1269 -0.1257 H 0 0 0 0 0 0 -2.1241 1.2365 -0.1507 H 0 0 0 0 0 0 -1.6651 3.8587 -0.2143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 M END > ZINC02777400 > -5.4818 > 0.000174526 > 1 > ZINC02777400-1516 $$$$ ZINC02782960 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3632 -0.2821 -0.0443 C 0 0 0 0 0 0 -2.3818 1.2357 0.0126 C 0 0 0 0 0 0 -1.3170 2.0563 -0.0695 C 0 0 0 0 0 0 -1.4463 3.4910 0.0221 C 0 0 0 0 0 0 -2.3726 4.2918 0.6335 C 0 0 0 0 0 0 -2.0100 5.6376 0.3484 C 0 0 0 0 0 0 -0.8961 5.5727 -0.4385 C 0 0 0 0 0 0 -0.5525 4.2750 -0.6552 O 0 0 0 0 0 0 -0.0238 6.5949 -1.0813 C 0 0 0 0 0 0 -0.0389 1.5183 -0.2019 N 0 0 0 0 0 0 1.1310 2.2553 -0.0624 N 0 0 0 0 0 0 2.3025 1.6589 0.1810 C 0 0 0 0 0 0 2.3967 0.4353 0.2887 O 0 0 0 0 0 0 3.4985 2.5223 0.3019 C 0 0 0 0 0 0 4.8160 2.1790 0.4654 C 0 0 0 0 0 0 5.6871 3.3065 0.5470 C 0 0 0 0 0 0 5.0222 4.5013 0.4469 C 0 0 0 0 0 0 3.3056 4.2642 0.2509 S 0 0 0 0 0 0 -2.9792 -0.6268 -0.8751 H 0 0 0 0 0 0 -1.3644 -0.6968 -0.1749 H 0 0 0 0 0 0 -2.7786 -0.6912 0.8768 H 0 0 0 0 0 0 -3.3638 1.6720 0.1299 H 0 0 0 0 0 0 -3.2084 3.9471 1.2240 H 0 0 0 0 0 0 -2.5072 6.5396 0.6742 H 0 0 0 0 0 0 0.9651 6.6015 -0.6228 H 0 0 0 0 0 0 0.0971 6.3856 -2.1443 H 0 0 0 0 0 0 -0.4512 7.5924 -0.9800 H 0 0 0 0 0 0 0.0948 0.5148 -0.1513 H 0 0 0 0 0 0 1.0259 3.2559 -0.1729 H 0 0 0 0 0 0 5.1705 1.1599 0.5277 H 0 0 0 0 0 0 6.7550 3.1995 0.6755 H 0 0 0 0 0 0 5.4312 5.5015 0.4779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 M END > ZINC02782960 > 5.19502 > 0.000123056 > 1 > ZINC02782960-1517 $$$$ ZINC02783103 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4842 0.7943 10.8944 C 0 0 0 0 0 0 -0.2710 0.5473 9.4410 C 0 0 0 0 0 0 -0.6206 -0.4669 8.5942 C 0 0 0 0 0 0 -0.1238 -0.0916 7.3151 C 0 0 0 0 0 0 0.5159 1.1115 7.4688 C 0 0 0 0 0 0 0.4192 1.5114 8.7682 O 0 0 0 0 0 0 1.2726 2.0320 6.5686 C 0 0 0 0 0 0 -0.2491 -0.8905 6.0807 C 0 0 0 0 0 0 -0.4076 -2.2270 6.1190 C 0 0 0 0 0 0 -0.2320 -0.1539 4.9086 N 0 0 0 0 0 0 -0.2685 -0.7240 3.6415 N 0 0 0 0 0 0 -0.0071 0.0138 2.5558 C 0 0 0 0 0 0 0.2294 1.2235 2.6265 O 0 0 0 0 0 0 -0.1061 -0.6926 1.2280 C 0 0 0 0 0 0 0.2355 -2.0646 1.1320 C 0 0 0 0 0 0 0.1477 -2.7465 -0.0970 C 0 0 0 0 0 0 -0.2749 -2.0626 -1.2505 C 0 0 0 0 0 0 -0.5960 -0.6953 -1.1757 C 0 0 0 0 0 0 -0.5046 -0.0048 0.0485 C 0 0 0 0 0 0 -0.8074 1.3279 0.0482 O 0 0 0 0 0 0 0.4699 0.8777 11.4147 H 0 0 0 0 0 0 -1.0370 1.7206 11.0504 H 0 0 0 0 0 0 -1.0493 -0.0185 11.3504 H 0 0 0 0 0 0 -1.1710 -1.3566 8.8609 H 0 0 0 0 0 0 0.5919 2.6262 5.9593 H 0 0 0 0 0 0 1.8916 2.7190 7.1460 H 0 0 0 0 0 0 1.9305 1.4722 5.9035 H 0 0 0 0 0 0 -0.4252 -2.7571 7.0601 H 0 0 0 0 0 0 -0.5200 -2.8253 5.2289 H 0 0 0 0 0 0 -0.1085 0.8530 4.9318 H 0 0 0 0 0 0 -0.5336 -1.6949 3.5953 H 0 0 0 0 0 0 0.5792 -2.6095 1.9989 H 0 0 0 0 0 0 0.4090 -3.7937 -0.1572 H 0 0 0 0 0 0 -0.3434 -2.5809 -2.1958 H 0 0 0 0 0 0 -0.9076 -0.1674 -2.0657 H 0 0 0 0 0 0 -0.5437 1.7463 0.8624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC02783103 > 2.62144 > 9.30377e-05 > 1 > ZINC02783103-1518 $$$$ ZINC02785278 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.4803 7.2123 0.5634 C 0 0 0 0 0 0 4.5510 6.1738 -0.0815 C 0 0 1 0 0 0 4.7992 6.1147 -1.1427 H 0 0 0 0 0 0 4.7741 4.7643 0.5103 C 0 0 0 0 0 0 3.9021 3.6881 -0.1683 C 0 0 0 0 0 0 2.4811 4.1421 -0.3747 C 0 0 0 0 0 0 1.3598 3.3034 -0.6858 C 0 0 0 0 0 0 0.2003 4.0246 -0.8570 C 0 0 0 0 0 0 0.4473 5.7294 -0.6131 S 0 0 0 0 0 0 2.1369 5.4680 -0.2893 C 0 0 0 0 0 0 3.0686 6.5923 0.0240 C 0 0 0 0 0 0 1.4193 1.8219 -0.8584 C 0 0 0 0 0 0 2.3766 1.2484 -1.3761 O 0 0 0 0 0 0 0.3611 1.1827 -0.3391 N 0 0 0 0 0 0 0.1833 -0.1605 -0.3746 N 0 0 0 0 0 0 -0.8600 -0.6327 0.2070 C 0 0 0 0 0 0 -1.1376 -2.0703 0.2200 C 0 0 0 0 0 0 -2.2584 -2.6954 0.8306 C 0 0 0 0 0 0 -2.0948 -4.0321 0.5877 C 0 0 0 0 0 0 -0.9543 -4.2657 -0.1273 O 0 0 0 0 0 0 -0.3748 -3.0514 -0.3467 C 0 0 0 0 0 0 6.5274 6.9371 0.4339 H 0 0 0 0 0 0 5.3417 8.1957 0.1130 H 0 0 0 0 0 0 5.2911 7.3063 1.6332 H 0 0 0 0 0 0 4.5289 4.7919 1.5729 H 0 0 0 0 0 0 5.8241 4.4772 0.4463 H 0 0 0 0 0 0 3.9349 2.7719 0.4221 H 0 0 0 0 0 0 4.3370 3.4346 -1.1360 H 0 0 0 0 0 0 -0.7775 3.6687 -1.1444 H 0 0 0 0 0 0 2.8561 6.9393 1.0358 H 0 0 0 0 0 0 2.8708 7.4368 -0.6371 H 0 0 0 0 0 0 -0.3422 1.7260 0.1345 H 0 0 0 0 0 0 -1.5682 0.0288 0.7085 H 0 0 0 0 0 0 -3.0728 -2.2377 1.3728 H 0 0 0 0 0 0 -2.6655 -4.9153 0.8380 H 0 0 0 0 0 0 0.5504 -3.0572 -0.9062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC02785278 > 2_S_11_4_1_3 > 15.8546 > 9.27822e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02785278-1519 $$$$ ZINC02789187 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.0991 2.6764 -0.7515 C 0 0 0 0 0 0 -8.7499 2.0267 -0.5230 C 0 0 0 0 0 0 -8.3476 1.6677 0.7783 C 0 0 0 0 0 0 -7.0932 1.0649 0.9852 C 0 0 0 0 0 0 -6.2288 0.8222 -0.1017 C 0 0 0 0 0 0 -6.6353 1.1708 -1.4126 C 0 0 0 0 0 0 -7.8933 1.7768 -1.6138 C 0 0 0 0 0 0 -5.7383 0.9031 -2.6095 C 0 0 0 0 0 0 -4.9200 0.2233 0.1653 C 0 0 0 0 0 0 -4.7401 -1.1095 0.4131 C 0 0 0 0 0 0 -3.0772 -1.5060 0.6753 S 0 0 0 0 0 0 -2.5809 0.1631 0.4603 C 0 0 0 0 0 0 -3.6817 0.9711 0.2108 C 0 0 0 0 0 0 -3.5352 2.4584 -0.0132 C 0 0 0 0 0 0 -2.4830 2.9816 -0.3729 O 0 0 0 0 0 0 -4.5829 3.2209 0.2742 N 0 0 0 0 0 0 -1.2842 0.5790 0.5174 N 0 0 0 0 0 0 -0.1762 -0.0825 0.8913 C 0 0 0 0 0 0 -0.1452 -1.2375 1.3081 O 0 0 0 0 0 0 1.1225 0.7056 0.7942 C 0 0 0 0 0 0 -9.9984 3.7618 -0.7607 H 0 0 0 0 0 0 -10.5237 2.3624 -1.7056 H 0 0 0 0 0 0 -10.8042 2.4033 0.0343 H 0 0 0 0 0 0 -8.9991 1.8491 1.6215 H 0 0 0 0 0 0 -6.7903 0.7889 1.9856 H 0 0 0 0 0 0 -8.2064 2.0489 -2.6120 H 0 0 0 0 0 0 -5.3442 -0.1133 -2.5780 H 0 0 0 0 0 0 -6.2821 1.0174 -3.5474 H 0 0 0 0 0 0 -4.8978 1.5971 -2.6201 H 0 0 0 0 0 0 -5.4883 -1.8876 0.4455 H 0 0 0 0 0 0 -5.4593 2.7824 0.5210 H 0 0 0 0 0 0 -4.5031 4.2163 0.1539 H 0 0 0 0 0 0 -1.1474 1.5409 0.2291 H 0 0 0 0 0 0 1.9669 0.0856 1.0968 H 0 0 0 0 0 0 1.2929 1.0367 -0.2301 H 0 0 0 0 0 0 1.0891 1.5781 1.4464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02789187 > -17.4768 > 0.00012013 > 1 > ZINC02789187-1520 $$$$ ZINC02790570 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0987 7.7033 6.3636 C 0 0 0 0 0 0 0.7094 6.8123 5.3018 C 0 0 0 0 0 0 2.0901 6.8741 5.0345 C 0 0 0 0 0 0 2.6577 6.0493 4.0459 C 0 0 0 0 0 0 1.8482 5.1551 3.3049 C 0 0 0 0 0 0 0.4593 5.0905 3.5800 C 0 0 0 0 0 0 -0.1015 5.9207 4.5734 C 0 0 0 0 0 0 -0.4471 4.1398 2.8141 C 0 0 0 0 0 0 2.3616 4.2846 2.3054 N 0 0 0 0 0 0 3.5395 4.2857 1.6556 C 0 0 0 0 0 0 4.4465 5.0901 1.8521 O 0 0 0 0 0 0 3.7425 3.1925 0.5947 C 0 0 0 0 0 0 2.4611 2.4348 0.2547 C 0 0 0 0 0 0 1.5677 2.9481 -0.7086 C 0 0 0 0 0 0 0.3743 2.2609 -1.0050 C 0 0 0 0 0 0 0.0559 1.0494 -0.3483 C 0 0 0 0 0 0 0.9607 0.5396 0.6121 C 0 0 0 0 0 0 2.1549 1.2244 0.9111 C 0 0 0 0 0 0 -1.1983 0.3316 -0.6576 N 0 3 0 0 0 0 -1.9522 0.8181 -1.4942 O 0 0 0 0 0 0 -1.4303 -0.7127 -0.0570 O 0 5 0 0 0 0 0.8285 7.9455 7.1367 H 0 0 0 0 0 0 -0.2505 8.6345 5.9170 H 0 0 0 0 0 0 -0.7483 7.2124 6.8436 H 0 0 0 0 0 0 2.7242 7.5529 5.5861 H 0 0 0 0 0 0 3.7218 6.1188 3.8802 H 0 0 0 0 0 0 -1.1611 5.8761 4.7798 H 0 0 0 0 0 0 -0.1495 3.1051 2.9867 H 0 0 0 0 0 0 -1.4868 4.2440 3.1255 H 0 0 0 0 0 0 -0.3990 4.3443 1.7440 H 0 0 0 0 0 0 1.7199 3.5800 1.9769 H 0 0 0 0 0 0 4.5034 2.4982 0.9527 H 0 0 0 0 0 0 4.1447 3.6530 -0.3085 H 0 0 0 0 0 0 1.7907 3.8741 -1.2213 H 0 0 0 0 0 0 -0.3012 2.6675 -1.7446 H 0 0 0 0 0 0 0.7389 -0.3867 1.1235 H 0 0 0 0 0 0 2.8317 0.8156 1.6492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02790570 > 13.8818 > 0.000123419 > 1 > ZINC02790570-1521 $$$$ ZINC02790608 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7574 -4.0531 -0.7588 C 0 0 0 0 0 0 -3.6518 -4.9001 -0.0989 C 0 0 1 0 0 0 -3.9049 -5.0219 0.9558 H 0 0 0 0 0 0 -3.6151 -6.3115 -0.7207 C 0 0 0 0 0 0 -2.4095 -7.1163 -0.2236 C 0 0 0 0 0 0 -1.0940 -6.4206 -0.6026 C 0 0 0 0 0 0 -1.1430 -4.9228 -0.3618 C 0 0 0 0 0 0 -2.2758 -4.2276 -0.1244 C 0 0 0 0 0 0 -2.3055 -2.8599 0.1009 N 0 0 0 0 0 0 -1.1754 -2.0481 0.0809 N 0 0 0 0 0 0 -1.2855 -0.7214 0.2217 C 0 0 0 0 0 0 -2.3798 -0.1618 0.3337 O 0 0 0 0 0 0 -0.0029 0.0665 0.1451 C 0 0 0 0 0 0 1.2033 -0.5006 0.6265 C 0 0 0 0 0 0 2.4143 0.2152 0.5619 C 0 0 0 0 0 0 2.4342 1.5134 0.0223 C 0 0 0 0 0 0 1.2413 2.0984 -0.4391 C 0 0 0 0 0 0 0.0250 1.3913 -0.3719 C 0 0 0 0 0 0 -1.1018 2.0254 -0.8147 O 0 0 0 0 0 0 -4.5055 -3.8118 -1.7923 H 0 0 0 0 0 0 -5.7057 -4.5913 -0.7686 H 0 0 0 0 0 0 -4.9334 -3.1178 -0.2275 H 0 0 0 0 0 0 -4.5379 -6.8448 -0.4886 H 0 0 0 0 0 0 -3.5690 -6.2365 -1.8083 H 0 0 0 0 0 0 -2.4701 -7.2221 0.8606 H 0 0 0 0 0 0 -2.4297 -8.1267 -0.6337 H 0 0 0 0 0 0 -0.2693 -6.8516 -0.0341 H 0 0 0 0 0 0 -0.8719 -6.5844 -1.6576 H 0 0 0 0 0 0 -0.1859 -4.4269 -0.4028 H 0 0 0 0 0 0 -3.1875 -2.3750 0.2323 H 0 0 0 0 0 0 -0.2932 -2.5078 -0.0775 H 0 0 0 0 0 0 1.2133 -1.4892 1.0616 H 0 0 0 0 0 0 3.3283 -0.2287 0.9304 H 0 0 0 0 0 0 3.3604 2.0672 -0.0291 H 0 0 0 0 0 0 1.2554 3.1014 -0.8410 H 0 0 0 0 0 0 -1.8904 1.5537 -0.5630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 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 10 11 1 0 0 0 10 31 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 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 M END > ZINC02790608 > 2_S_8_4_1_3 > 10.5411 > 0.000133281 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02790608-1522 $$$$ ZINC02790609 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.0975 7.1548 -0.3038 C 0 0 0 0 0 0 -4.9977 7.9761 0.3970 C 0 0 2 0 0 0 -5.2361 8.0197 1.4611 H 0 0 0 0 0 0 -4.9979 9.4276 -0.1259 C 0 0 0 0 0 0 -3.7999 10.2201 0.4080 C 0 0 0 0 0 0 -2.4777 9.5788 -0.0376 C 0 0 0 0 0 0 -2.4943 8.0673 0.0993 C 0 0 0 0 0 0 -3.6098 7.3347 0.3045 C 0 0 0 0 0 0 -3.6099 5.9544 0.4347 N 0 0 0 0 0 0 -2.4650 5.1687 0.3418 N 0 0 0 0 0 0 -2.5477 3.8335 0.3918 C 0 0 0 0 0 0 -3.6292 3.2457 0.4808 O 0 0 0 0 0 0 -1.2518 3.0787 0.2419 C 0 0 0 0 0 0 -0.0490 3.6353 0.7437 C 0 0 0 0 0 0 1.1742 2.9501 0.6117 C 0 0 0 0 0 0 1.2101 1.6929 -0.0169 C 0 0 0 0 0 0 0.0213 1.1174 -0.5002 C 0 0 0 0 0 0 -1.2070 1.7936 -0.3662 C 0 0 0 0 0 0 -2.3285 1.1692 -0.8353 O 0 0 0 0 0 0 -6.2472 6.1817 0.1639 H 0 0 0 0 0 0 -7.0559 7.6733 -0.2622 H 0 0 0 0 0 0 -5.8578 6.9906 -1.3551 H 0 0 0 0 0 0 -4.9679 9.4289 -1.2166 H 0 0 0 0 0 0 -5.9267 9.9249 0.1563 H 0 0 0 0 0 0 -3.8458 11.2559 0.0694 H 0 0 0 0 0 0 -3.8451 10.2495 1.4977 H 0 0 0 0 0 0 -2.2758 9.8196 -1.0819 H 0 0 0 0 0 0 -1.6523 9.9859 0.5472 H 0 0 0 0 0 0 -1.5288 7.5947 0.0098 H 0 0 0 0 0 0 -4.4803 5.4440 0.5452 H 0 0 0 0 0 0 -1.5944 5.6559 0.2027 H 0 0 0 0 0 0 -0.0507 4.5914 1.2461 H 0 0 0 0 0 0 2.0855 3.3857 0.9967 H 0 0 0 0 0 0 2.1457 1.1628 -0.1203 H 0 0 0 0 0 0 0.0479 0.1450 -0.9709 H 0 0 0 0 0 0 -3.1218 1.6064 -0.5398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 M END > ZINC02790609 > 2_R_8_4_1_3 > 10.5411 > 7.95315e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02790609-1523 $$$$ ZINC02790623 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.7875 8.9727 -6.1335 C 0 0 0 0 0 0 -4.3771 7.6356 -6.2689 C 0 0 0 0 0 0 -3.4445 7.0871 -5.3682 C 0 0 0 0 0 0 -2.8991 7.8658 -4.3142 C 0 0 0 0 0 0 -3.3302 9.2162 -4.1874 C 0 0 0 0 0 0 -4.2647 9.7603 -5.0931 C 0 0 0 0 0 0 -2.8323 10.0325 -3.1530 C 0 0 0 0 0 0 -1.9023 9.5203 -2.2345 C 0 0 0 0 0 0 -1.4689 8.1882 -2.3481 C 0 0 0 0 0 0 -1.9571 7.3464 -3.3758 C 0 0 0 0 0 0 -1.4341 5.9370 -3.4418 C 0 0 0 0 0 0 -0.9987 5.4379 -4.4804 O 0 0 0 0 0 0 -1.4867 5.2577 -2.2905 N 0 0 0 0 0 0 -1.0306 3.9454 -2.2191 N 0 0 0 0 0 0 -1.0316 3.1995 -1.0519 C 0 0 0 0 0 0 -1.4714 3.6489 0.1421 C 0 0 0 0 0 0 -1.4564 2.8251 1.4185 C 0 0 0 0 0 0 -1.1809 1.3340 1.1597 C 0 0 0 0 0 0 -0.0750 1.1479 0.1132 C 0 0 0 0 0 0 -0.4689 1.7966 -1.2245 C 0 0 0 0 0 0 -5.5022 9.3934 -6.8259 H 0 0 0 0 0 0 -4.7760 7.0261 -7.0668 H 0 0 0 0 0 0 -3.1618 6.0556 -5.5139 H 0 0 0 0 0 0 -4.5862 10.7868 -4.9941 H 0 0 0 0 0 0 -3.1598 11.0580 -3.0618 H 0 0 0 0 0 0 -1.5160 10.1524 -1.4478 H 0 0 0 0 0 0 -0.7368 7.8178 -1.6443 H 0 0 0 0 0 0 -1.8763 5.6499 -1.4481 H 0 0 0 0 0 0 -0.6805 3.5658 -3.0938 H 0 0 0 0 0 0 -1.8476 4.6542 0.2521 H 0 0 0 0 0 0 -0.6884 3.2386 2.0730 H 0 0 0 0 0 0 -2.4093 2.9423 1.9355 H 0 0 0 0 0 0 -2.0928 0.8512 0.8052 H 0 0 0 0 0 0 -0.9124 0.8360 2.0922 H 0 0 0 0 0 0 0.1334 0.0876 -0.0341 H 0 0 0 0 0 0 0.8494 1.5967 0.4795 H 0 0 0 0 0 0 0.3878 1.8090 -1.9000 H 0 0 0 0 0 0 -1.2378 1.1881 -1.7028 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 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 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 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02790623 > 16.2006 > 0.000117522 > 1 > ZINC02790623-1524 $$$$ ZINC02790737 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4585 3.2392 -0.5203 C 0 0 0 0 0 0 -2.6851 3.9236 -0.4017 C 0 0 0 0 0 0 -3.8069 3.2741 0.1472 C 0 0 0 0 0 0 -3.7046 1.9365 0.5725 C 0 0 0 0 0 0 -2.4792 1.2506 0.4540 C 0 0 0 0 0 0 -1.3430 1.8987 -0.0799 C 0 0 0 0 0 0 -0.0504 1.1448 -0.2127 C 0 0 0 0 0 0 -0.0308 -0.0720 -0.3992 O 0 0 0 0 0 0 1.0664 1.8625 -0.0475 N 0 0 0 0 0 0 2.3158 1.2553 -0.1239 N 0 0 0 0 0 0 3.5118 1.9548 -0.0755 C 0 0 0 0 0 0 3.5986 3.2902 0.0817 C 0 0 0 0 0 0 4.8919 4.0792 0.1113 C 0 0 0 0 0 0 5.6858 3.9739 -1.2011 C 0 0 0 0 0 0 6.4433 2.6456 -1.3654 C 0 0 0 0 0 0 5.5434 1.4060 -1.5061 C 0 0 0 0 0 0 4.7398 1.0750 -0.2380 C 0 0 0 0 0 0 -5.3056 4.1148 0.2913 Cl 0 0 0 0 0 0 -0.6165 3.7498 -0.9645 H 0 0 0 0 0 0 -2.7714 4.9466 -0.7381 H 0 0 0 0 0 0 -4.5680 1.4357 0.9857 H 0 0 0 0 0 0 -2.4097 0.2201 0.7750 H 0 0 0 0 0 0 1.0553 2.8464 0.1667 H 0 0 0 0 0 0 2.2945 0.2519 -0.2803 H 0 0 0 0 0 0 2.7069 3.8883 0.1874 H 0 0 0 0 0 0 4.6373 5.1233 0.2962 H 0 0 0 0 0 0 5.4980 3.7579 0.9593 H 0 0 0 0 0 0 5.0284 4.1428 -2.0553 H 0 0 0 0 0 0 6.4170 4.7829 -1.2246 H 0 0 0 0 0 0 7.0702 2.7167 -2.2552 H 0 0 0 0 0 0 7.1319 2.5084 -0.5307 H 0 0 0 0 0 0 4.8734 1.5153 -2.3602 H 0 0 0 0 0 0 6.1826 0.5531 -1.7372 H 0 0 0 0 0 0 5.3693 1.1646 0.6485 H 0 0 0 0 0 0 4.4375 0.0274 -0.2802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC02790737 > 8.98862 > 0.000129081 > 1 > ZINC02790737-1525 $$$$ ZINC02796081 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5496 1.2491 -0.4803 C 0 0 0 0 0 0 -1.2513 1.9306 -0.1013 C 0 0 0 0 0 0 -0.1014 1.1632 0.1728 C 0 0 0 0 0 0 1.0995 1.7991 0.5398 C 0 0 0 0 0 0 1.1572 3.2039 0.6274 C 0 0 0 0 0 0 0.0127 3.9846 0.3393 C 0 0 0 0 0 0 -1.1922 3.3367 -0.0104 C 0 0 0 0 0 0 0.0491 5.4823 0.4407 C 0 0 0 0 0 0 -0.9430 6.1329 0.7720 O 0 0 0 0 0 0 1.2001 6.0624 0.0829 N 0 0 0 0 0 0 1.3353 7.4466 0.1059 N 0 0 0 0 0 0 2.5102 8.1135 -0.2109 C 0 0 0 0 0 0 3.6325 7.4560 -0.5627 C 0 0 0 0 0 0 2.4156 9.5465 -0.1039 C 0 0 0 0 0 0 3.4468 10.4532 -0.1248 C 0 0 0 0 0 0 3.0119 11.8068 -0.0136 C 0 0 0 0 0 0 1.6504 11.9303 0.0844 C 0 0 0 0 0 0 0.8740 10.3702 0.0391 S 0 0 0 0 0 0 0.8487 13.1812 0.2130 C 0 0 0 0 0 0 -3.1441 1.0517 0.4120 H 0 0 0 0 0 0 -3.1363 1.8769 -1.1517 H 0 0 0 0 0 0 -2.3610 0.3015 -0.9853 H 0 0 0 0 0 0 -0.1384 0.0849 0.1121 H 0 0 0 0 0 0 1.9753 1.2066 0.7620 H 0 0 0 0 0 0 2.0823 3.6717 0.9311 H 0 0 0 0 0 0 -2.0749 3.9293 -0.2098 H 0 0 0 0 0 0 1.9926 5.5384 -0.2503 H 0 0 0 0 0 0 0.5030 7.9573 0.3870 H 0 0 0 0 0 0 4.5399 7.9903 -0.8013 H 0 0 0 0 0 0 3.6841 6.3807 -0.6260 H 0 0 0 0 0 0 4.4927 10.2005 -0.2099 H 0 0 0 0 0 0 3.7080 12.6330 -0.0106 H 0 0 0 0 0 0 0.1594 13.2856 -0.6252 H 0 0 0 0 0 0 0.2625 13.1712 1.1321 H 0 0 0 0 0 0 1.4904 14.0623 0.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02796081 > 0.780525 > 0.000124475 > 1 > ZINC02796081-1526 $$$$ ZINC02806599 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 11.1238 2.6697 0.4063 C 0 0 0 0 0 0 9.6286 2.4865 0.2483 C 0 0 0 0 0 0 9.1023 1.9743 -0.9548 C 0 0 0 0 0 0 7.7128 1.8013 -1.1024 C 0 0 0 0 0 0 6.8383 2.1233 -0.0396 C 0 0 0 0 0 0 7.3664 2.6597 1.1530 C 0 0 0 0 0 0 8.7563 2.8333 1.2999 C 0 0 0 0 0 0 5.4262 2.0220 -0.1656 N 0 0 0 0 0 0 4.6738 0.9577 -0.5635 C 0 0 0 0 0 0 5.2727 -0.5769 -0.8807 S 0 0 0 0 0 0 3.3807 1.3753 -0.6179 N 0 0 0 0 0 0 2.2311 0.7514 -0.9346 C 0 0 0 0 0 0 2.0622 -0.4220 -1.2676 O 0 0 0 0 0 0 1.0732 1.7026 -0.8356 C 0 0 0 0 0 0 -0.2574 1.2891 -1.1305 C 0 0 0 0 0 0 -1.0057 2.4137 -0.9287 C 0 0 0 0 0 0 -0.1403 3.4145 -0.5383 N 0 0 0 0 0 0 1.1375 2.9842 -0.4787 N 0 0 0 0 0 0 -0.4376 4.7905 -0.2065 C 0 0 0 0 0 0 11.4221 3.6565 0.0520 H 0 0 0 0 0 0 11.4205 2.5744 1.4512 H 0 0 0 0 0 0 11.6694 1.9190 -0.1663 H 0 0 0 0 0 0 9.7595 1.7109 -1.7709 H 0 0 0 0 0 0 7.3248 1.4142 -2.0337 H 0 0 0 0 0 0 6.7124 2.9298 1.9689 H 0 0 0 0 0 0 9.1491 3.2327 2.2237 H 0 0 0 0 0 0 4.9307 2.8319 0.1689 H 0 0 0 0 0 0 3.1757 2.3390 -0.4007 H 0 0 0 0 0 0 -0.5938 0.3104 -1.4421 H 0 0 0 0 0 0 -2.0686 2.5818 -1.0295 H 0 0 0 0 0 0 0.1059 5.4566 -0.8771 H 0 0 0 0 0 0 -1.5064 4.9798 -0.3082 H 0 0 0 0 0 0 -0.1375 4.9943 0.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02806599 > 8.72006 > 0.000115627 > 1 > ZINC02806599-1527 $$$$ ZINC02811176 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.6312 5.9052 2.9825 C 0 0 0 0 0 0 -1.0692 5.4902 1.5734 C 0 0 0 0 0 0 -1.0033 3.9709 1.3615 C 0 0 0 0 0 0 -1.4429 3.5567 -0.0543 C 0 0 0 0 0 0 -1.4651 2.0518 -0.2640 C 0 0 0 0 0 0 -2.5577 1.4166 -0.7247 C 0 0 0 0 0 0 -0.2799 1.4142 0.0639 N 0 0 0 0 0 0 -0.1072 0.0375 -0.0143 N 0 0 0 0 0 0 1.0205 -0.5332 0.4238 C 0 0 0 0 0 0 1.9600 0.1216 0.8753 O 0 0 0 0 0 0 1.1106 -2.0218 0.2618 C 0 0 0 0 0 0 -0.0316 -2.8463 0.4021 C 0 0 0 0 0 0 0.0801 -4.2443 0.2631 C 0 0 0 0 0 0 1.3332 -4.8271 -0.0075 C 0 0 0 0 0 0 2.4753 -4.0144 -0.1314 C 0 0 0 0 0 0 2.3649 -2.6188 0.0076 C 0 0 0 0 0 0 4.2722 -4.8531 -0.5089 Br 0 0 0 0 0 0 -1.2669 5.4517 3.7436 H 0 0 0 0 0 0 0.3976 5.6037 3.1819 H 0 0 0 0 0 0 -0.6886 6.9872 3.1049 H 0 0 0 0 0 0 -0.4371 5.9910 0.8387 H 0 0 0 0 0 0 -2.0862 5.8425 1.3954 H 0 0 0 0 0 0 -1.6402 3.4741 2.0951 H 0 0 0 0 0 0 0.0141 3.6300 1.5562 H 0 0 0 0 0 0 -0.7817 4.0014 -0.7995 H 0 0 0 0 0 0 -2.4366 3.9615 -0.2532 H 0 0 0 0 0 0 -3.4564 1.9681 -0.9619 H 0 0 0 0 0 0 -2.5921 0.3494 -0.8776 H 0 0 0 0 0 0 0.5153 1.9289 0.4316 H 0 0 0 0 0 0 -0.8561 -0.4838 -0.4404 H 0 0 0 0 0 0 -0.9972 -2.4180 0.6309 H 0 0 0 0 0 0 -0.7929 -4.8720 0.3709 H 0 0 0 0 0 0 1.4250 -5.8982 -0.1131 H 0 0 0 0 0 0 3.2498 -2.0041 -0.0822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 M END > ZINC02811176 > -8.3647 > 0.000141703 > 1 > ZINC02811176-1528 $$$$ ZINC02813806 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6102 1.0118 -0.0202 C 0 0 0 0 0 0 -1.2604 1.6991 -0.0038 C 0 0 0 0 0 0 -0.0768 0.9354 0.0152 C 0 0 0 0 0 0 1.1739 1.5802 0.0329 C 0 0 0 0 0 0 1.2471 2.9869 0.0332 C 0 0 0 0 0 0 0.0629 3.7656 0.0166 C 0 0 0 0 0 0 -1.1831 3.1071 -0.0011 C 0 0 0 0 0 0 0.0383 5.1433 0.0169 O 0 0 0 0 0 0 1.2770 5.8384 0.0316 C 0 0 0 0 0 0 0.9936 7.3412 0.0271 C 0 0 0 0 0 0 2.5284 8.3092 0.0499 S 0 0 0 0 0 0 2.0355 10.0021 0.0326 C 0 0 0 0 0 0 2.9905 11.0241 0.0152 C 0 0 0 0 0 0 2.4793 12.3284 0.0041 C 0 0 0 0 0 0 1.1565 12.5677 0.0150 N 0 0 0 0 0 0 0.3668 11.5104 0.0251 C 0 0 0 0 0 0 0.7138 10.2394 0.0422 N 0 0 0 0 0 0 -0.9639 11.7674 0.0307 N 0 0 0 0 0 0 3.3883 13.5375 -0.0115 C 0 0 0 0 0 0 -2.9661 0.8582 0.9988 H 0 0 0 0 0 0 -3.3462 1.6133 -0.5545 H 0 0 0 0 0 0 -2.5482 0.0413 -0.5133 H 0 0 0 0 0 0 -0.1225 -0.1443 0.0166 H 0 0 0 0 0 0 2.0812 0.9943 0.0468 H 0 0 0 0 0 0 2.2248 3.4431 0.0471 H 0 0 0 0 0 0 -2.0875 3.6979 -0.0125 H 0 0 0 0 0 0 1.8473 5.5750 0.9238 H 0 0 0 0 0 0 1.8694 5.5738 -0.8457 H 0 0 0 0 0 0 0.4184 7.6136 -0.8582 H 0 0 0 0 0 0 0.3924 7.6133 0.8949 H 0 0 0 0 0 0 4.0484 10.8082 0.0101 H 0 0 0 0 0 0 -1.5682 11.0076 0.2924 H 0 0 0 0 0 0 -1.2348 12.7070 0.2647 H 0 0 0 0 0 0 3.5491 13.8979 1.0043 H 0 0 0 0 0 0 4.3553 13.2930 -0.4505 H 0 0 0 0 0 0 2.9443 14.3439 -0.5960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02813806 > -142.56 > 0.000241148 > 1 > ZINC02813806-1529 $$$$ ZINC02818370 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0778 -2.3187 -0.0192 C 0 0 0 0 0 0 1.1548 -0.8060 -0.0139 C 0 0 0 0 0 0 -0.0246 -0.0361 -0.0346 C 0 0 0 0 0 0 0.0506 1.3699 -0.0326 C 0 0 0 0 0 0 1.2964 2.0277 -0.0114 C 0 0 0 0 0 0 2.4796 1.2474 0.0072 C 0 0 0 0 0 0 2.4065 -0.1595 0.0053 C 0 0 0 0 0 0 1.2730 3.4053 -0.0110 O 0 0 0 0 0 0 2.5123 4.0992 0.0089 C 0 0 0 0 0 0 2.2306 5.6023 0.0053 C 0 0 0 0 0 0 3.7663 6.5685 0.0352 S 0 0 0 0 0 0 3.2754 8.2620 0.0188 C 0 0 0 0 0 0 4.2316 9.2830 0.0081 C 0 0 0 0 0 0 3.7219 10.5879 -0.0029 C 0 0 0 0 0 0 2.3992 10.8285 0.0019 N 0 0 0 0 0 0 1.6084 9.7721 0.0060 C 0 0 0 0 0 0 1.9539 8.5007 0.0224 N 0 0 0 0 0 0 0.2780 10.0305 0.0056 N 0 0 0 0 0 0 4.6321 11.7960 -0.0117 C 0 0 0 0 0 0 1.0773 -2.6913 -1.0438 H 0 0 0 0 0 0 1.9290 -2.7541 0.5050 H 0 0 0 0 0 0 0.1682 -2.6641 0.4729 H 0 0 0 0 0 0 -0.9916 -0.5173 -0.0529 H 0 0 0 0 0 0 -0.8577 1.9541 -0.0482 H 0 0 0 0 0 0 3.4575 1.7028 0.0226 H 0 0 0 0 0 0 3.3181 -0.7391 0.0179 H 0 0 0 0 0 0 3.0793 3.8340 0.9026 H 0 0 0 0 0 0 3.1075 3.8350 -0.8667 H 0 0 0 0 0 0 1.6589 5.8765 -0.8817 H 0 0 0 0 0 0 1.6265 5.8739 0.8713 H 0 0 0 0 0 0 5.2892 9.0660 0.0078 H 0 0 0 0 0 0 -0.3285 9.2709 0.2624 H 0 0 0 0 0 0 0.0067 10.9700 0.2399 H 0 0 0 0 0 0 4.7857 12.1562 1.0053 H 0 0 0 0 0 0 5.6022 11.5507 -0.4435 H 0 0 0 0 0 0 4.1932 12.6029 -0.5993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02818370 > -144.208 > 5.52954e-05 > 1 > ZINC02818370-1530 $$$$ ZINC02819819 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8247 4.7542 2.4555 C 0 0 0 0 0 0 1.3589 4.4724 1.0653 C 0 0 0 0 0 0 2.0835 4.2577 -0.0770 C 0 0 0 0 0 0 1.1651 4.0080 -1.1560 C 0 0 0 0 0 0 1.2762 3.6907 -2.5312 C 0 0 0 0 0 0 0.1302 3.5066 -3.3326 C 0 0 0 0 0 0 -1.1561 3.6325 -2.7732 C 0 0 0 0 0 0 -1.2984 3.9380 -1.4068 C 0 0 0 0 0 0 -0.1500 4.1184 -0.6154 C 0 0 0 0 0 0 0.0156 4.4015 0.7289 N 0 0 0 0 0 0 -0.7323 4.5427 1.3898 H 0 0 0 0 0 0 3.5533 4.2261 -0.1481 C 0 0 0 0 0 0 4.3954 4.9529 -0.9301 C 0 0 0 0 0 0 3.9642 6.0594 -1.7995 C 0 0 0 0 0 0 2.8226 6.5268 -1.7727 O 0 0 0 0 0 0 4.8818 6.5688 -2.6631 N 0 0 0 0 0 0 6.2019 6.2437 -2.6596 C 0 0 0 0 0 0 6.9883 6.7656 -3.4554 O 0 0 0 0 0 0 6.6416 5.3385 -1.7455 N 0 0 0 0 0 0 5.8322 4.6542 -0.8952 C 0 0 0 0 0 0 6.2987 3.7988 -0.1344 O 0 0 0 0 0 0 8.0951 5.0547 -1.7222 C 0 0 0 0 0 0 4.4115 7.5898 -3.6276 C 0 0 0 0 0 0 2.4294 3.9297 2.8341 H 0 0 0 0 0 0 2.4360 5.6567 2.4802 H 0 0 0 0 0 0 0.9877 4.8979 3.1388 H 0 0 0 0 0 0 2.2547 3.5948 -2.9725 H 0 0 0 0 0 0 0.2380 3.2712 -4.3823 H 0 0 0 0 0 0 -2.0314 3.4929 -3.3923 H 0 0 0 0 0 0 -2.2820 4.0307 -0.9730 H 0 0 0 0 0 0 3.9779 3.4448 0.4666 H 0 0 0 0 0 0 8.3537 4.3736 -2.5338 H 0 0 0 0 0 0 8.6902 5.9613 -1.8477 H 0 0 0 0 0 0 8.4508 4.6078 -0.7925 H 0 0 0 0 0 0 5.0529 7.7098 -4.5020 H 0 0 0 0 0 0 3.4250 7.3486 -4.0287 H 0 0 0 0 0 0 4.3408 8.5608 -3.1359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC02819819 > 9.64512 > 8.5462e-05 > 1 > ZINC02819819-1531 $$$$ ZINC02833281 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.8840 10.7439 -3.2976 C 0 0 0 0 0 0 4.3062 9.4498 -2.7635 C 0 0 0 0 0 0 2.9268 9.1896 -2.8757 C 0 0 0 0 0 0 2.3903 7.9864 -2.3760 C 0 0 0 0 0 0 3.2193 7.0201 -1.7533 C 0 0 0 0 0 0 4.6051 7.2987 -1.6470 C 0 0 0 0 0 0 5.1440 8.5012 -2.1458 C 0 0 0 0 0 0 2.6510 5.7507 -1.2265 C 0 0 0 0 0 0 1.3273 5.5854 -1.3373 N 0 0 0 0 0 0 0.7489 4.4637 -0.8882 C 0 0 0 0 0 0 1.5210 3.4414 -0.2912 C 0 0 0 0 0 0 1.2147 2.1389 0.2812 C 0 0 0 0 0 0 2.3556 1.5274 0.7513 C 0 0 0 0 0 0 3.8137 2.4525 0.5390 S 0 0 0 0 0 0 2.9122 3.7469 -0.2284 C 0 0 0 0 0 0 3.5085 4.8823 -0.6823 N 0 0 0 0 0 0 2.3907 0.1816 1.3999 C 0 0 0 0 0 0 0.9929 -0.2754 1.8514 C 0 0 0 0 0 0 -0.0661 0.0039 0.7684 C 0 0 0 0 0 0 -0.1437 1.4982 0.3950 C 0 0 0 0 0 0 -0.5765 4.3976 -1.0378 N 0 0 0 0 0 0 4.8681 11.5106 -2.5227 H 0 0 0 0 0 0 5.9153 10.6049 -3.6232 H 0 0 0 0 0 0 4.3085 11.1046 -4.1507 H 0 0 0 0 0 0 2.2718 9.9095 -3.3449 H 0 0 0 0 0 0 1.3294 7.8099 -2.4760 H 0 0 0 0 0 0 5.2698 6.5880 -1.1783 H 0 0 0 0 0 0 6.2037 8.6889 -2.0501 H 0 0 0 0 0 0 3.0732 0.1894 2.2506 H 0 0 0 0 0 0 2.7950 -0.5392 0.6884 H 0 0 0 0 0 0 0.7153 0.2667 2.7564 H 0 0 0 0 0 0 1.0093 -1.3329 2.1170 H 0 0 0 0 0 0 -1.0464 -0.3562 1.0825 H 0 0 0 0 0 0 0.1973 -0.5683 -0.1223 H 0 0 0 0 0 0 -0.6993 1.6028 -0.5376 H 0 0 0 0 0 0 -0.7226 2.0216 1.1570 H 0 0 0 0 0 0 -1.0988 3.6855 -0.5549 H 0 0 0 0 0 0 -1.0704 5.2277 -1.3241 H 0 0 0 0 0 0 1 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 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 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 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02833281 > -33.8343 > 0.000173323 > 1 > ZINC02833281-1532 $$$$ ZINC02843193 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.3416 3.9147 -0.9538 C 0 0 0 0 0 0 -3.2712 3.0635 -0.6277 C 0 0 0 0 0 0 -3.5051 1.7185 -0.2478 C 0 0 0 0 0 0 -4.8450 1.2350 -0.2103 C 0 0 0 0 0 0 -5.0854 -0.1072 0.1669 C 0 0 0 0 0 0 -4.0197 -0.9590 0.5018 C 0 0 0 0 0 0 -2.6997 -0.4819 0.4657 C 0 0 0 0 0 0 -2.4265 0.8527 0.0849 C 0 0 0 0 0 0 -1.0967 1.3636 0.0903 N 0 0 0 0 0 0 0.0550 0.7180 -0.1579 C 0 0 0 0 0 0 0.1262 -0.4759 -0.4457 O 0 0 0 0 0 0 1.2612 1.5989 -0.0709 C 0 0 1 0 0 0 1.1054 2.5967 0.3347 H 0 0 0 0 0 0 2.5933 0.9306 0.2513 C 0 0 0 0 0 0 2.3361 1.4699 -1.1299 C 0 0 0 0 0 0 3.1645 2.5571 -1.7763 C 0 0 0 0 0 0 3.2764 1.6960 -3.0392 C 0 0 0 0 0 0 2.3902 0.6294 -2.3879 C 0 0 0 0 0 0 -5.9198 2.1009 -0.5481 C 0 0 0 0 0 0 -5.6608 3.4354 -0.9121 C 0 0 0 0 0 0 -7.1978 1.6854 -0.5369 N 0 0 0 0 0 0 -4.1515 4.9384 -1.2413 H 0 0 0 0 0 0 -2.2731 3.4679 -0.6859 H 0 0 0 0 0 0 -6.0890 -0.4998 0.2127 H 0 0 0 0 0 0 -4.2138 -1.9807 0.7939 H 0 0 0 0 0 0 -1.9035 -1.1560 0.7459 H 0 0 0 0 0 0 -1.0170 2.3568 0.2259 H 0 0 0 0 0 0 3.2729 1.4767 0.9016 H 0 0 0 0 0 0 2.6106 -0.1515 0.3732 H 0 0 0 0 0 0 2.6268 3.4890 -1.9549 H 0 0 0 0 0 0 4.1271 2.7470 -1.2998 H 0 0 0 0 0 0 4.2915 1.3486 -3.2360 H 0 0 0 0 0 0 2.8297 2.1535 -3.9229 H 0 0 0 0 0 0 2.8846 -0.3361 -2.2728 H 0 0 0 0 0 0 1.4325 0.5135 -2.8972 H 0 0 0 0 0 0 -6.4709 4.1034 -1.1661 H 0 0 0 0 0 0 -7.3918 0.6962 -0.5055 H 0 0 0 0 0 0 -7.9122 2.2502 -0.9712 H 0 0 0 0 0 0 1 20 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 1 0 0 0 4 19 2 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 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 15 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 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 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 21 38 1 0 0 0 M END > ZINC02843193 > 12_S_10_15_14_13 > 90.2819 > 9.14684e-05 > 1 > 12_S_10_15_14_13 > 12_S_10_15_14_13 > ZINC02843193-1533 $$$$ ZINC02843196 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -2.8594 3.4619 1.3210 C 0 0 0 0 0 0 -3.9628 2.6502 1.0042 C 0 0 0 0 0 0 -3.7789 1.3100 0.5822 C 0 0 0 0 0 0 -2.4551 0.7905 0.4921 C 0 0 0 0 0 0 -2.2643 -0.5470 0.0721 C 0 0 0 0 0 0 -3.3632 -1.3590 -0.2541 C 0 0 0 0 0 0 -4.6673 -0.8464 -0.1662 C 0 0 0 0 0 0 -4.8912 0.4841 0.2587 C 0 0 0 0 0 0 -6.2055 1.0323 0.3068 N 0 0 0 0 0 0 -7.3698 0.4114 0.5596 C 0 0 0 0 0 0 -7.4690 -0.7886 0.8115 O 0 0 0 0 0 0 -8.5524 1.3275 0.5272 C 0 0 2 0 0 0 -8.3416 2.3893 0.4149 H 0 0 0 0 0 0 -9.7477 0.9549 1.3970 C 0 0 0 0 0 0 -9.8403 0.8360 -0.1004 C 0 0 0 0 0 0 -10.1611 -0.4541 -0.8247 C 0 0 0 0 0 0 -11.2153 0.2929 -1.6481 C 0 0 0 0 0 0 -10.8368 1.5999 -0.9428 C 0 0 0 0 0 0 -1.3465 1.6163 0.8209 C 0 0 0 0 0 0 -1.5563 2.9471 1.2277 C 0 0 0 0 0 0 -0.0819 1.1657 0.7608 N 0 0 0 0 0 0 -3.0115 4.4823 1.6408 H 0 0 0 0 0 0 -4.9466 3.0809 1.1023 H 0 0 0 0 0 0 -1.2741 -0.9660 -0.0139 H 0 0 0 0 0 0 -3.2070 -2.3771 -0.5794 H 0 0 0 0 0 0 -5.4898 -1.4903 -0.4414 H 0 0 0 0 0 0 -6.2600 2.0305 0.1981 H 0 0 0 0 0 0 -9.6974 0.0316 1.9726 H 0 0 0 0 0 0 -10.2752 1.7716 1.8847 H 0 0 0 0 0 0 -9.3484 -0.8422 -1.4402 H 0 0 0 0 0 0 -10.5779 -1.2416 -0.1954 H 0 0 0 0 0 0 -12.2347 -0.0322 -1.4360 H 0 0 0 0 0 0 -11.0093 0.2971 -2.7192 H 0 0 0 0 0 0 -11.6644 2.0436 -0.3880 H 0 0 0 0 0 0 -10.3901 2.3252 -1.6239 H 0 0 0 0 0 0 -0.7203 3.5849 1.4753 H 0 0 0 0 0 0 0.0828 0.1727 0.6971 H 0 0 0 0 0 0 0.6609 1.6982 1.1883 H 0 0 0 0 0 0 1 20 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 1 0 0 0 4 19 2 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 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 15 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 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 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 21 38 1 0 0 0 M END > ZINC02843196 > 12_R_10_15_14_13 > 90.3182 > 9.44745e-05 > 1 > 12_R_10_15_14_13 > 12_R_10_15_14_13 > ZINC02843196-1534 $$$$ ZINC02854968 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.8635 -1.3307 2.1446 C 0 0 0 0 0 0 -0.8107 -1.4134 1.0582 C 0 0 0 0 0 0 0.3793 -2.1372 1.2802 C 0 0 0 0 0 0 1.3616 -2.2045 0.2738 C 0 0 0 0 0 0 1.1504 -1.5572 -0.9569 C 0 0 0 0 0 0 -0.0485 -0.8484 -1.1996 C 0 0 0 0 0 0 -1.0151 -0.7620 -0.1768 C 0 0 0 0 0 0 -0.2573 -0.1866 -2.3601 N 0 0 0 0 0 0 -0.2122 -0.6742 -3.6652 C 0 0 0 0 0 0 -0.0739 -1.9751 -3.9836 C 0 0 0 0 0 0 -0.3273 0.4022 -4.7400 C 0 0 0 0 0 0 -1.6658 0.3898 -5.4998 C 0 0 0 0 0 0 -2.6717 -0.1232 -5.0066 O 0 0 0 0 0 0 -1.7067 1.0425 -6.8053 C 0 0 0 0 0 0 -2.7360 1.1870 -7.6949 C 0 0 0 0 0 0 -2.2168 1.9101 -8.8048 C 0 0 0 0 0 0 -0.9046 2.1591 -8.5166 C 0 0 0 0 0 0 -0.5817 1.6369 -7.3010 O 0 0 0 0 0 0 0.1940 2.8589 -9.2392 C 0 0 0 0 0 0 2.1153 -1.5785 -1.9154 O 0 0 0 0 0 0 -1.6932 -0.4531 2.7687 H 0 0 0 0 0 0 -2.8628 -1.2582 1.7141 H 0 0 0 0 0 0 -1.8372 -2.2153 2.7818 H 0 0 0 0 0 0 0.5496 -2.6359 2.2235 H 0 0 0 0 0 0 2.2813 -2.7435 0.4472 H 0 0 0 0 0 0 -1.9276 -0.2089 -0.3453 H 0 0 0 0 0 0 -0.6422 0.7398 -2.2384 H 0 0 0 0 0 0 -0.0410 -2.2970 -5.0149 H 0 0 0 0 0 0 0.0013 -2.7486 -3.2318 H 0 0 0 0 0 0 -0.1965 1.3918 -4.3031 H 0 0 0 0 0 0 0.4838 0.2676 -5.4559 H 0 0 0 0 0 0 -3.7396 0.8118 -7.5534 H 0 0 0 0 0 0 -2.7396 2.2098 -9.7018 H 0 0 0 0 0 0 1.0272 2.1809 -9.4242 H 0 0 0 0 0 0 -0.1514 3.2403 -10.2001 H 0 0 0 0 0 0 0.5653 3.7007 -8.6547 H 0 0 0 0 0 0 1.7345 -1.1463 -2.6713 H 0 0 0 0 0 0 1 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 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 28 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 18 1 0 0 0 14 15 2 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 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02854968 > 15.7116 > 7.9001e-05 > 1 > ZINC02854968-1535 $$$$ ZINC02865841 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9306 1.7647 -3.7800 C 0 0 0 0 0 0 -0.1341 1.1930 -2.6010 C 0 0 0 0 0 0 -0.7208 1.5988 -1.2406 C 0 0 0 0 0 0 0.0728 1.0291 -0.0592 C 0 0 0 0 0 0 -0.5467 1.4592 1.1439 O 0 0 0 0 0 0 0.0025 1.0624 2.3431 C 0 0 0 0 0 0 1.1617 0.2415 2.4599 C 0 0 0 0 0 0 1.6708 -0.1274 3.7257 C 0 0 0 0 0 0 1.0074 0.3340 4.8751 C 0 0 0 0 0 0 -0.1297 1.1392 4.7637 C 0 0 0 0 0 0 -0.6476 1.5143 3.5130 C 0 0 0 0 0 0 -0.6262 1.4812 6.1126 C 0 0 0 0 0 0 -1.6031 2.1703 6.4032 O 0 0 0 0 0 0 0.3137 0.8099 7.0331 C 0 0 0 0 0 0 1.2854 0.1275 6.2927 C 0 0 0 0 0 0 2.3029 -0.5967 6.9395 C 0 0 0 0 0 0 2.3181 -0.6172 8.3525 C 0 0 0 0 0 0 1.3308 0.0761 9.0957 C 0 0 0 0 0 0 0.3140 0.8000 8.4380 C 0 0 0 0 0 0 1.3530 0.0510 10.4576 O 0 0 0 0 0 0 -0.4917 1.4607 -4.7308 H 0 0 0 0 0 0 -1.9637 1.4156 -3.7658 H 0 0 0 0 0 0 -0.9455 2.8549 -3.7558 H 0 0 0 0 0 0 0.9008 1.5314 -2.6688 H 0 0 0 0 0 0 -0.1082 0.1053 -2.6786 H 0 0 0 0 0 0 -1.7556 1.2608 -1.1714 H 0 0 0 0 0 0 -0.7470 2.6864 -1.1616 H 0 0 0 0 0 0 0.0815 -0.0608 -0.1110 H 0 0 0 0 0 0 1.1039 1.3841 -0.1010 H 0 0 0 0 0 0 1.6819 -0.1206 1.5867 H 0 0 0 0 0 0 2.5497 -0.7498 3.8065 H 0 0 0 0 0 0 -1.5282 2.1377 3.4508 H 0 0 0 0 0 0 3.0542 -1.1244 6.3707 H 0 0 0 0 0 0 3.0951 -1.1705 8.8588 H 0 0 0 0 0 0 -0.4448 1.3330 8.9934 H 0 0 0 0 0 0 2.0628 -0.4537 10.8228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02865841 > 23.3922 > 9.07086e-05 > 1 > ZINC02865841-1536 $$$$ ZINC02875050 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.1632 -0.2609 0.5612 C 0 0 0 0 0 0 -4.1121 -1.7464 0.2459 C 0 0 0 0 0 0 -5.3081 -2.4927 0.2642 C 0 0 0 0 0 0 -5.2916 -3.8665 -0.0333 C 0 0 0 0 0 0 -4.0769 -4.5044 -0.3404 C 0 0 0 0 0 0 -2.8696 -3.7759 -0.3577 C 0 0 0 0 0 0 -2.8890 -2.3817 -0.0840 C 0 0 0 0 0 0 -1.7014 -1.6087 -0.0576 N 0 0 0 0 0 0 -0.9013 -1.3416 -1.1004 C 0 0 0 0 0 0 -1.0852 -1.7560 -2.2429 O 0 0 0 0 0 0 0.2344 -0.4071 -0.8012 C 0 0 0 0 0 0 0.9127 -0.4513 0.4362 C 0 0 0 0 0 0 1.9833 0.4261 0.6873 C 0 0 0 0 0 0 2.4030 1.3518 -0.2926 C 0 0 0 0 0 0 1.7462 1.3870 -1.5559 C 0 0 0 0 0 0 0.6665 0.5046 -1.7871 C 0 0 0 0 0 0 2.1422 2.3146 -2.6374 N 0 3 0 0 0 0 1.2487 2.7940 -3.3279 O 0 0 0 0 0 0 3.3342 2.5470 -2.8106 O 0 5 0 0 0 0 3.5478 2.2918 0.0533 C 0 0 0 0 0 0 -1.5795 -4.5215 -0.6583 C 0 0 0 0 0 0 -3.7464 0.3170 -0.2645 H 0 0 0 0 0 0 -5.1874 0.0779 0.7191 H 0 0 0 0 0 0 -3.5938 -0.0412 1.4642 H 0 0 0 0 0 0 -6.2476 -2.0154 0.5019 H 0 0 0 0 0 0 -6.2114 -4.4332 -0.0226 H 0 0 0 0 0 0 -4.0769 -5.5624 -0.5592 H 0 0 0 0 0 0 -1.5305 -1.0711 0.7749 H 0 0 0 0 0 0 0.6278 -1.1637 1.1976 H 0 0 0 0 0 0 2.4866 0.3815 1.6431 H 0 0 0 0 0 0 0.1641 0.5250 -2.7451 H 0 0 0 0 0 0 4.4564 1.9939 -0.4714 H 0 0 0 0 0 0 3.3078 3.3183 -0.2258 H 0 0 0 0 0 0 3.7623 2.2851 1.1223 H 0 0 0 0 0 0 -0.7689 -4.1840 -0.0130 H 0 0 0 0 0 0 -1.6984 -5.5938 -0.5027 H 0 0 0 0 0 0 -1.2867 -4.3640 -1.6966 H 0 0 0 0 0 0 1 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 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 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 17 1 0 0 0 16 31 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02875050 > 20.8276 > 5.58562e-05 > 1 > ZINC02875050-1537 $$$$ ZINC02877819 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0880 -0.6540 0.5965 C 0 0 0 0 0 0 -2.2908 0.0563 0.7810 C 0 0 0 0 0 0 -2.3093 1.4261 0.4745 C 0 0 0 0 0 0 -1.1598 2.0617 -0.0027 C 0 0 0 0 0 0 -1.3271 3.4229 -0.2616 C 0 0 0 0 0 0 -0.2581 4.1885 -0.7479 C 0 0 0 0 0 0 0.9805 3.5507 -0.9602 C 0 0 0 0 0 0 1.1579 2.1667 -0.6896 C 0 0 0 0 0 0 0.0656 1.3859 -0.2054 C 0 0 0 0 0 0 0.0680 0.0015 0.1136 C 0 0 0 0 0 0 2.5068 1.5549 -0.9488 C 0 0 0 0 0 0 2.6413 0.4868 -1.5417 O 0 0 0 0 0 0 3.5407 2.2510 -0.4614 N 0 0 0 0 0 0 4.9305 1.8375 -0.5858 C 0 0 0 0 0 0 5.8647 2.8533 0.0871 C 0 0 0 0 0 0 7.3415 2.4505 -0.0257 C 0 0 0 0 0 0 8.2819 3.4575 0.6470 C 0 0 0 0 0 0 9.6112 3.0117 0.4933 O 0 0 0 0 0 0 -2.7601 3.7754 0.0669 C 0 0 0 0 0 0 -3.4037 2.4659 0.5522 C 0 0 0 0 0 0 -1.0474 -1.7094 0.8233 H 0 0 0 0 0 0 -3.1762 -0.4417 1.1482 H 0 0 0 0 0 0 -0.3843 5.2399 -0.9616 H 0 0 0 0 0 0 1.8012 4.1331 -1.3536 H 0 0 0 0 0 0 0.9655 -0.5856 -0.0129 H 0 0 0 0 0 0 3.3255 3.0941 0.0456 H 0 0 0 0 0 0 5.0532 0.8511 -0.1337 H 0 0 0 0 0 0 5.1804 1.7331 -1.6435 H 0 0 0 0 0 0 5.7247 3.8357 -0.3662 H 0 0 0 0 0 0 5.5989 2.9524 1.1406 H 0 0 0 0 0 0 7.4859 1.4661 0.4224 H 0 0 0 0 0 0 7.6123 2.3500 -1.0780 H 0 0 0 0 0 0 8.1767 4.4458 0.1969 H 0 0 0 0 0 0 8.0516 3.5519 1.7094 H 0 0 0 0 0 0 10.1968 3.6274 0.9096 H 0 0 0 0 0 0 -3.2612 4.1604 -0.8217 H 0 0 0 0 0 0 -2.7880 4.5445 0.8392 H 0 0 0 0 0 0 -4.2408 2.1731 -0.0820 H 0 0 0 0 0 0 -3.7621 2.5528 1.5782 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 20 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 19 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 11 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 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 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC02877819 > 27.0097 > 0.000146442 > 1 > ZINC02877819-1538 $$$$ ZINC02879866 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5841 2.6196 -11.1704 C 0 0 0 0 0 0 0.6157 2.0247 -9.7778 C 0 0 0 0 0 0 -0.0584 0.8159 -9.5084 C 0 0 0 0 0 0 -0.0276 0.2597 -8.2144 C 0 0 0 0 0 0 0.6792 0.9127 -7.1822 C 0 0 0 0 0 0 1.3573 2.1166 -7.4534 C 0 0 0 0 0 0 1.3263 2.6728 -8.7469 C 0 0 0 0 0 0 0.7458 0.2511 -5.5445 S 0 0 0 0 0 0 -0.5561 -1.0205 -5.3964 C 0 0 0 0 0 0 -0.7713 -1.5762 -3.9858 C 0 0 0 0 0 0 -1.6279 -2.4419 -3.8199 O 0 0 0 0 0 0 0.0030 -1.0711 -3.0131 N 0 0 0 0 0 0 0.0624 -1.3568 -1.6255 C 0 0 0 0 0 0 -0.7567 -2.2977 -0.9568 C 0 0 0 0 0 0 -0.6125 -2.5044 0.4309 C 0 0 0 0 0 0 0.3477 -1.7691 1.1548 C 0 0 0 0 0 0 1.1641 -0.8320 0.4941 C 0 0 0 0 0 0 1.0214 -0.6272 -0.8922 C 0 0 0 0 0 0 1.8125 0.2827 -1.5378 O 0 0 0 0 0 0 -1.4947 -3.5114 1.1400 C 0 0 0 0 0 0 -0.3452 2.3664 -11.6816 H 0 0 0 0 0 0 0.6599 3.7067 -11.1318 H 0 0 0 0 0 0 1.4167 2.2378 -11.7616 H 0 0 0 0 0 0 -0.6006 0.3081 -10.2930 H 0 0 0 0 0 0 -0.5462 -0.6686 -8.0362 H 0 0 0 0 0 0 1.9025 2.6158 -6.6658 H 0 0 0 0 0 0 1.8509 3.5970 -8.9417 H 0 0 0 0 0 0 -0.3153 -1.8555 -6.0542 H 0 0 0 0 0 0 -1.5015 -0.5992 -5.7389 H 0 0 0 0 0 0 0.6670 -0.3642 -3.3066 H 0 0 0 0 0 0 -1.5012 -2.8699 -1.4881 H 0 0 0 0 0 0 0.4613 -1.9201 2.2186 H 0 0 0 0 0 0 1.8951 -0.2767 1.0621 H 0 0 0 0 0 0 2.4252 0.7160 -0.9646 H 0 0 0 0 0 0 -2.4396 -3.0482 1.4252 H 0 0 0 0 0 0 -1.7116 -4.3602 0.4905 H 0 0 0 0 0 0 -1.0120 -3.8925 2.0403 H 0 0 0 0 0 0 1 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 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 14 31 1 0 0 0 15 16 1 0 0 0 15 20 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 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02879866 > -14.875 > 0.000112487 > 1 > ZINC02879866-1539 $$$$ ZINC02883628 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7390 1.6162 4.0767 C 0 0 0 0 0 0 -0.5641 2.4949 3.6093 C 0 0 0 0 0 0 0.4505 2.6289 4.7623 C 0 0 0 0 0 0 0.1087 1.9625 2.3109 C 0 0 1 0 0 0 0.4564 0.9481 2.5087 H 0 0 0 0 0 0 -0.8232 1.9353 1.0720 C 0 0 2 0 0 0 -1.8101 1.5780 1.3579 H 0 0 0 0 0 0 -0.3549 0.9502 -0.0283 C 0 0 0 0 0 0 -0.6702 1.6671 -1.3115 C 0 0 0 0 0 0 -1.0178 2.9356 -1.1069 C 0 0 0 0 0 0 -1.0180 3.3118 0.3563 C 0 0 2 0 0 0 -1.9943 3.7103 0.6312 H 0 0 0 0 0 0 0.0467 4.3612 0.7013 C 0 0 0 0 0 0 1.1579 3.9880 1.4859 C 0 0 0 0 0 0 2.1492 4.9179 1.8472 C 0 0 0 0 0 0 2.0553 6.2419 1.3927 C 0 0 0 0 0 0 0.9631 6.6390 0.5974 C 0 0 0 0 0 0 -0.0466 5.7055 0.2548 C 0 0 0 0 0 0 -1.1906 6.1375 -0.5531 N 0 3 0 0 0 0 -2.2818 6.2399 0.0013 O 0 0 0 0 0 0 -1.0082 6.3433 -1.7500 O 0 5 0 0 0 0 0.8710 8.2896 0.0805 Cl 0 0 0 0 0 0 1.2748 2.7510 1.9707 N 0 0 0 0 0 0 -1.4297 0.5776 4.1954 H 0 0 0 0 0 0 -2.1234 1.9596 5.0371 H 0 0 0 0 0 0 -2.5761 1.6439 3.3815 H 0 0 0 0 0 0 -0.9543 3.4941 3.4096 H 0 0 0 0 0 0 1.2299 3.3559 4.5236 H 0 0 0 0 0 0 -0.0268 2.9745 5.6784 H 0 0 0 0 0 0 0.9431 1.6798 4.9715 H 0 0 0 0 0 0 -0.8659 -0.0102 0.0357 H 0 0 0 0 0 0 0.7214 0.7768 0.0208 H 0 0 0 0 0 0 -0.5736 1.1936 -2.2770 H 0 0 0 0 0 0 -1.2601 3.6423 -1.8867 H 0 0 0 0 0 0 2.8180 6.9519 1.6727 H 0 0 0 0 0 0 2.0604 2.8084 2.6198 H 0 0 0 0 0 0 3.1844 4.5482 2.6644 O 0 5 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 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 23 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 36 1 0 0 0 M CHG 3 19 1 21 -1 37 -1 M END > ZINC02883628 > 4_S_23_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > -4.94583 > 0.000116715 > 1 > 4_S_23_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > 4_S_23_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > ZINC02883628-1540 $$$$ ZINC02887707 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.3885 -2.2254 -0.9143 C 0 0 0 0 0 0 0.9584 -0.9453 -0.3559 N 0 0 0 0 0 0 -0.0997 -0.2280 -0.8097 C 0 0 0 0 0 0 -1.0844 -0.6869 -2.0813 S 0 0 0 0 0 0 -0.1907 0.9157 -0.0817 N 0 0 0 0 0 0 -1.1776 1.9351 -0.1493 C 0 0 0 0 0 0 -0.7495 3.2776 -0.2147 C 0 0 0 0 0 0 -1.6932 4.3231 -0.2293 C 0 0 0 0 0 0 -3.0704 4.0368 -0.1656 C 0 0 0 0 0 0 -3.5004 2.6974 -0.0671 C 0 0 0 0 0 0 -2.5591 1.6505 -0.0534 C 0 0 0 0 0 0 -3.9731 5.0669 -0.1764 O 0 0 0 0 0 0 -4.8405 5.1183 -1.2368 C 0 0 0 0 0 0 -4.3754 5.5345 -2.5013 C 0 0 0 0 0 0 -5.2569 5.5964 -3.5959 C 0 0 0 0 0 0 -6.6083 5.2452 -3.4248 C 0 0 0 0 0 0 -7.0778 4.8332 -2.1622 C 0 0 0 0 0 0 -6.1970 4.7662 -1.0528 C 0 0 0 0 0 0 -6.5800 4.3680 0.2112 O 0 0 0 0 0 0 -7.9331 3.9934 0.4179 C 0 0 0 0 0 0 2.2600 -2.5996 -0.3774 H 0 0 0 0 0 0 0.5954 -2.9706 -0.8346 H 0 0 0 0 0 0 1.6577 -2.1201 -1.9665 H 0 0 0 0 0 0 1.4825 -0.5989 0.4311 H 0 0 0 0 0 0 0.5836 1.1267 0.5242 H 0 0 0 0 0 0 0.3024 3.5160 -0.2666 H 0 0 0 0 0 0 -1.3637 5.3496 -0.2904 H 0 0 0 0 0 0 -4.5553 2.4743 -0.0012 H 0 0 0 0 0 0 -2.9057 0.6304 0.0277 H 0 0 0 0 0 0 -3.3369 5.8019 -2.6281 H 0 0 0 0 0 0 -4.8956 5.9114 -4.5642 H 0 0 0 0 0 0 -7.2873 5.2908 -4.2640 H 0 0 0 0 0 0 -8.1204 4.5719 -2.0717 H 0 0 0 0 0 0 -8.6119 4.8229 0.2155 H 0 0 0 0 0 0 -8.2092 3.1387 -0.2012 H 0 0 0 0 0 0 -8.0698 3.7030 1.4595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02887707 > 10.1363 > 0.000151969 > 1 > ZINC02887707-1541 $$$$ ZINC02889052 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.7394 -2.3122 0.0413 C 0 0 0 0 0 0 0.7539 -0.7944 0.0520 C 0 0 0 0 0 0 -0.3181 -0.0952 0.6455 C 0 0 0 0 0 0 -0.3172 1.3115 0.6826 C 0 0 0 0 0 0 0.7555 2.0303 0.1237 C 0 0 0 0 0 0 1.8149 1.3367 -0.4936 C 0 0 0 0 0 0 1.8272 -0.0729 -0.5228 C 0 0 0 0 0 0 3.0030 -0.7927 -1.1589 C 0 0 0 0 0 0 0.7871 3.4840 0.2180 C 0 0 0 0 0 0 -0.0249 4.3785 -0.4367 C 0 0 0 0 0 0 0.3002 6.0480 -0.0772 S 0 0 0 0 0 0 1.5853 5.5874 1.0278 C 0 0 0 0 0 0 1.7336 4.1682 1.0899 C 0 0 0 0 0 0 2.7507 3.7361 1.9804 C 0 0 0 0 0 0 3.4762 4.6382 2.6663 N 0 0 0 0 0 0 3.2252 5.9340 2.4994 C 0 0 0 0 0 0 2.3147 6.5062 1.7178 N 0 0 0 0 0 0 3.0355 2.4361 2.1733 N 0 0 0 0 0 0 3.9223 1.8648 3.1777 C 0 0 0 0 0 0 4.2396 0.4120 2.8214 C 0 0 0 0 0 0 4.8148 0.4652 1.5382 O 0 0 0 0 0 0 1.6210 -2.7059 0.5476 H 0 0 0 0 0 0 -0.1412 -2.7069 0.5486 H 0 0 0 0 0 0 0.7313 -2.6859 -0.9827 H 0 0 0 0 0 0 -1.1447 -0.6345 1.0852 H 0 0 0 0 0 0 -1.1341 1.8370 1.1559 H 0 0 0 0 0 0 2.6336 1.8939 -0.9269 H 0 0 0 0 0 0 3.5295 -1.3904 -0.4140 H 0 0 0 0 0 0 2.6658 -1.4506 -1.9597 H 0 0 0 0 0 0 3.7200 -0.0894 -1.5833 H 0 0 0 0 0 0 -0.8126 4.1399 -1.1368 H 0 0 0 0 0 0 3.8403 6.6090 3.0761 H 0 0 0 0 0 0 2.4099 1.7910 1.6994 H 0 0 0 0 0 0 4.8428 2.4486 3.2416 H 0 0 0 0 0 0 3.4435 1.9223 4.1563 H 0 0 0 0 0 0 4.9365 -0.0343 3.5323 H 0 0 0 0 0 0 3.3368 -0.2009 2.8035 H 0 0 0 0 0 0 4.4804 1.2679 1.1558 H 0 0 0 0 0 0 1 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 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 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02889052 > -54.4398 > 5.32176e-05 > 1 > ZINC02889052-1542 $$$$ ZINC02891262 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.2196 9.2331 -1.9149 C 0 0 0 0 0 0 -3.0263 7.8391 -1.9742 C 0 0 0 0 0 0 -2.7213 7.1999 -3.2018 C 0 0 0 0 0 0 -2.6500 7.9904 -4.3827 C 0 0 0 0 0 0 -2.8385 9.3855 -4.3130 C 0 0 0 0 0 0 -3.1200 10.0081 -3.0836 C 0 0 0 0 0 0 -3.3533 11.7153 -3.0078 Cl 0 0 0 0 0 0 -2.4027 7.4432 -5.6115 O 0 0 0 0 0 0 -2.5169 5.7064 -3.2404 C 0 0 0 0 0 0 -2.7746 5.0484 -4.2517 O 0 0 0 0 0 0 -1.9698 5.1526 -2.1512 N 0 0 0 0 0 0 -1.7120 3.7862 -2.1028 N 0 0 0 0 0 0 -1.1826 3.1493 -0.9925 C 0 0 0 0 0 0 -0.8468 3.7698 0.1579 C 0 0 0 0 0 0 -0.2565 3.0610 1.3651 C 0 0 0 0 0 0 -0.3644 1.5298 1.2663 C 0 0 0 0 0 0 -0.0318 1.0407 -0.1488 C 0 0 0 0 0 0 -0.9934 1.6517 -1.1821 C 0 0 0 0 0 0 -3.4493 9.7120 -0.9738 H 0 0 0 0 0 0 -3.1266 7.2675 -1.0634 H 0 0 0 0 0 0 -2.7745 9.9819 -5.2115 H 0 0 0 0 0 0 -2.4727 6.4927 -5.5998 H 0 0 0 0 0 0 -1.6913 5.6897 -1.3456 H 0 0 0 0 0 0 -1.9483 3.2708 -2.9455 H 0 0 0 0 0 0 -0.9665 4.8362 0.2696 H 0 0 0 0 0 0 0.7900 3.3567 1.4466 H 0 0 0 0 0 0 -0.7551 3.4106 2.2696 H 0 0 0 0 0 0 -1.3782 1.2184 1.5229 H 0 0 0 0 0 0 0.2950 1.0606 1.9975 H 0 0 0 0 0 0 -0.0783 -0.0479 -0.1947 H 0 0 0 0 0 0 0.9944 1.3168 -0.3956 H 0 0 0 0 0 0 -0.6419 1.4354 -2.1920 H 0 0 0 0 0 0 -1.9713 1.1787 -1.0813 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02891262 > 17.3396 > 7.34711e-05 > 1 > ZINC02891262-1543 $$$$ ZINC02891271 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.9512 3.0140 -2.1929 C 0 0 0 0 0 0 3.9944 2.1551 -1.4558 C 0 0 0 0 0 0 5.3754 2.8246 -1.5253 C 0 0 0 0 0 0 3.6155 1.8522 0.0110 C 0 0 0 0 0 0 2.3874 0.9699 0.1634 C 0 0 0 0 0 0 2.4897 -0.3608 0.3307 C 0 0 0 0 0 0 1.1860 1.6567 0.1188 N 0 0 0 0 0 0 -0.0511 1.0240 0.1309 N 0 0 0 0 0 0 -1.1590 1.6847 -0.2267 C 0 0 0 0 0 0 -1.1420 2.8809 -0.5285 O 0 0 0 0 0 0 -2.4523 0.9124 -0.1544 C 0 0 0 0 0 0 -2.4589 -0.4793 -0.4215 C 0 0 0 0 0 0 -3.6550 -1.2207 -0.3587 C 0 0 0 0 0 0 -4.8643 -0.5799 -0.0372 C 0 0 0 0 0 0 -4.8773 0.8047 0.2098 C 0 0 0 0 0 0 -3.6863 1.5554 0.1429 C 0 0 0 0 0 0 -3.7699 2.9014 0.3699 O 0 0 0 0 0 0 -6.3270 -1.4904 0.0427 Cl 0 0 0 0 0 0 2.7705 3.9566 -1.6755 H 0 0 0 0 0 0 3.2844 3.2522 -3.2036 H 0 0 0 0 0 0 1.9983 2.4947 -2.2933 H 0 0 0 0 0 0 4.0720 1.2029 -1.9834 H 0 0 0 0 0 0 6.1410 2.2018 -1.0613 H 0 0 0 0 0 0 5.6802 2.9964 -2.5582 H 0 0 0 0 0 0 5.3769 3.7882 -1.0144 H 0 0 0 0 0 0 3.4577 2.7871 0.5517 H 0 0 0 0 0 0 4.4506 1.3646 0.5170 H 0 0 0 0 0 0 3.4597 -0.8367 0.3567 H 0 0 0 0 0 0 1.6314 -1.0042 0.4436 H 0 0 0 0 0 0 1.1634 2.6511 -0.0889 H 0 0 0 0 0 0 -0.0582 0.0676 0.4477 H 0 0 0 0 0 0 -1.5481 -0.9950 -0.6882 H 0 0 0 0 0 0 -3.6496 -2.2821 -0.5614 H 0 0 0 0 0 0 -5.8100 1.2966 0.4447 H 0 0 0 0 0 0 -2.9676 3.3545 0.1252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 M END > ZINC02891271 > 11.966 > 7.28015e-05 > 1 > ZINC02891271-1544 $$$$ ZINC02892001 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.9149 9.0193 -1.6388 C 0 0 0 0 0 0 3.6534 9.6271 -0.2493 C 0 0 0 0 0 0 4.1516 11.0774 -0.1907 C 0 0 0 0 0 0 2.1691 9.5521 0.1522 C 0 0 0 0 0 0 1.6917 8.1700 0.1669 N 0 0 0 0 0 0 0.4263 7.7881 0.4865 C 0 0 0 0 0 0 -0.7782 8.8667 0.9272 S 0 0 0 0 0 0 0.3633 6.4305 0.3958 N 0 0 0 0 0 0 -0.6631 5.5653 0.5462 C 0 0 0 0 0 0 -1.8508 5.8377 0.7026 O 0 0 0 0 0 0 -0.2529 4.1267 0.4054 C 0 0 0 0 0 0 0.9591 3.6536 0.9610 C 0 0 0 0 0 0 1.3151 2.2977 0.8327 C 0 0 0 0 0 0 0.4605 1.4048 0.1578 C 0 0 0 0 0 0 -0.7641 1.8525 -0.3897 C 0 0 0 0 0 0 -1.1105 3.2171 -0.2536 C 0 0 0 0 0 0 -1.6633 0.9117 -1.0906 N 0 3 0 0 0 0 -1.3313 -0.2680 -1.1513 O 0 0 0 0 0 0 -2.6937 1.3552 -1.5861 O 0 5 0 0 0 0 4.9671 9.1064 -1.9122 H 0 0 0 0 0 0 3.6608 7.9606 -1.6796 H 0 0 0 0 0 0 3.3330 9.5296 -2.4075 H 0 0 0 0 0 0 4.2318 9.0585 0.4809 H 0 0 0 0 0 0 4.0105 11.5028 0.8037 H 0 0 0 0 0 0 5.2148 11.1415 -0.4245 H 0 0 0 0 0 0 3.6170 11.7111 -0.8994 H 0 0 0 0 0 0 1.5642 10.1387 -0.5422 H 0 0 0 0 0 0 2.0309 9.9910 1.1423 H 0 0 0 0 0 0 2.3694 7.4795 -0.1098 H 0 0 0 0 0 0 1.2196 5.9587 0.1744 H 0 0 0 0 0 0 1.6148 4.3165 1.5083 H 0 0 0 0 0 0 2.2396 1.9359 1.2610 H 0 0 0 0 0 0 0.7429 0.3651 0.0683 H 0 0 0 0 0 0 -2.0488 3.5734 -0.6585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02892001 > 9.62046 > 6.83193e-05 > 1 > ZINC02892001-1545 $$$$ ZINC02903255 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2549 -2.3473 -0.5993 C 0 0 0 0 0 0 -3.8698 -0.9314 -0.3024 C 0 0 0 0 0 0 -4.7076 0.1154 0.0157 C 0 0 0 0 0 0 -3.8031 1.5899 0.2807 S 0 0 0 0 0 0 -2.3214 0.7102 -0.0448 C 0 0 0 0 0 0 -2.5199 -0.5753 -0.3405 N 0 0 0 0 0 0 -1.0581 1.3446 -0.0208 N 0 0 0 0 0 0 0.1673 0.8028 -0.1133 C 0 0 0 0 0 0 0.4162 -0.4037 -0.0920 O 0 0 0 0 0 0 1.2952 1.8042 -0.1092 C 0 0 0 0 0 0 1.1348 3.0500 -0.7658 C 0 0 0 0 0 0 2.1716 4.0031 -0.7697 C 0 0 0 0 0 0 3.3881 3.7196 -0.1241 C 0 0 0 0 0 0 3.5711 2.4783 0.5115 C 0 0 0 0 0 0 2.5416 1.5173 0.5137 C 0 0 0 0 0 0 2.7904 0.3220 1.1274 O 0 0 0 0 0 0 -6.2023 0.0925 0.1417 C 0 0 0 0 0 0 -6.6666 0.4248 1.5671 C 0 0 0 0 0 0 -6.8831 0.9997 -0.8934 C 0 0 0 0 0 0 -4.9158 -2.4014 -1.4641 H 0 0 0 0 0 0 -3.3815 -2.9637 -0.8152 H 0 0 0 0 0 0 -4.7725 -2.7988 0.2468 H 0 0 0 0 0 0 -1.0773 2.3439 0.0867 H 0 0 0 0 0 0 0.2188 3.2854 -1.2875 H 0 0 0 0 0 0 2.0376 4.9501 -1.2733 H 0 0 0 0 0 0 4.1871 4.4466 -0.1252 H 0 0 0 0 0 0 4.5117 2.2552 0.9945 H 0 0 0 0 0 0 2.1270 -0.3260 0.9036 H 0 0 0 0 0 0 -6.5444 -0.9222 -0.0652 H 0 0 0 0 0 0 -7.7504 0.3468 1.6573 H 0 0 0 0 0 0 -6.2268 -0.2622 2.2909 H 0 0 0 0 0 0 -6.3833 1.4371 1.8564 H 0 0 0 0 0 0 -6.5965 0.7186 -1.9073 H 0 0 0 0 0 0 -7.9690 0.9273 -0.8275 H 0 0 0 0 0 0 -6.6129 2.0462 -0.7502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02903255 > -3.34079 > 5.32514e-05 > 1 > ZINC02903255-1546 $$$$ ZINC02904129 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.7750 3.2004 -2.2731 C 0 0 0 0 0 0 -4.9970 3.9521 -1.1879 C 0 0 0 0 0 0 -3.6450 3.3209 -0.9192 C 0 0 0 0 0 0 -2.5120 3.7339 -1.6487 C 0 0 0 0 0 0 -1.2571 3.1457 -1.3998 C 0 0 0 0 0 0 -1.1177 2.1464 -0.4119 C 0 0 0 0 0 0 -2.2579 1.7253 0.3028 C 0 0 0 0 0 0 -3.5145 2.3109 0.0550 C 0 0 0 0 0 0 0.1724 1.4886 -0.1467 C 0 0 0 0 0 0 1.3859 2.0261 0.1501 C 0 0 0 0 0 0 1.6160 3.4549 0.3958 C 0 0 0 0 0 0 0.7578 4.3334 0.4009 O 0 0 0 0 0 0 2.8741 3.8223 0.6438 N 0 0 0 0 0 0 3.9765 3.0482 0.7276 C 0 0 0 0 0 0 5.4105 3.8365 1.0674 S 0 0 0 0 0 0 3.7743 1.6983 0.5318 N 0 0 0 0 0 0 2.5509 1.1333 0.2794 C 0 0 0 0 0 0 2.4310 -0.0903 0.1513 O 0 0 0 0 0 0 4.9323 0.7650 0.6202 C 0 0 0 0 0 0 5.1701 0.2895 2.0443 C 0 0 0 0 0 0 5.0441 -0.9843 2.4441 C 0 0 0 0 0 0 -5.2268 3.1936 -3.2156 H 0 0 0 0 0 0 -5.9523 2.1645 -1.9828 H 0 0 0 0 0 0 -6.7434 3.6673 -2.4534 H 0 0 0 0 0 0 -5.5744 3.9739 -0.2627 H 0 0 0 0 0 0 -4.8560 4.9926 -1.4833 H 0 0 0 0 0 0 -2.6010 4.5021 -2.4030 H 0 0 0 0 0 0 -0.4002 3.4709 -1.9707 H 0 0 0 0 0 0 -2.1728 0.9499 1.0503 H 0 0 0 0 0 0 -4.3777 1.9799 0.6140 H 0 0 0 0 0 0 0.1178 0.4180 -0.2897 H 0 0 0 0 0 0 3.0151 4.8079 0.8025 H 0 0 0 0 0 0 4.8068 -0.1042 -0.0289 H 0 0 0 0 0 0 5.8562 1.2010 0.2396 H 0 0 0 0 0 0 5.4656 1.0412 2.7638 H 0 0 0 0 0 0 4.7499 -1.7622 1.7537 H 0 0 0 0 0 0 5.2315 -1.2685 3.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02904129 > -14.0644 > 0.000101496 > 1 > ZINC02904129-1547 $$$$ ZINC02916128 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8455 6.4917 -3.2571 C 0 0 0 0 0 0 -4.6611 5.0882 -3.3551 O 0 0 0 0 0 0 -3.5670 4.5381 -2.8301 C 0 0 0 0 0 0 -2.6536 5.1336 -2.2594 O 0 0 0 0 0 0 -3.5248 3.0251 -3.0053 C 0 0 0 0 0 0 -2.3203 2.3971 -2.4545 N 0 3 0 0 0 0 -1.2071 2.1723 -3.2760 C 0 0 0 0 0 0 -0.9831 2.3833 -4.6377 C 0 0 0 0 0 0 0.2858 2.0191 -5.1385 C 0 0 0 0 0 0 1.2786 1.4686 -4.3017 C 0 0 0 0 0 0 1.0504 1.2640 -2.9239 C 0 0 0 0 0 0 -0.2028 1.6315 -2.4339 C 0 0 0 0 0 0 -0.7574 1.5919 -1.1503 N 0 0 0 0 0 0 -2.0328 2.0483 -1.1746 C 0 0 0 0 0 0 -3.0640 2.1489 0.2413 S 0 0 0 0 0 0 -2.1287 1.1504 1.4353 C 0 0 0 0 0 0 -0.6123 1.4328 1.3521 C 0 0 2 0 0 0 -0.4295 2.4858 1.5773 H 0 0 0 0 0 0 0.0206 1.0791 -0.0159 C 0 0 0 0 0 0 0.0558 0.6547 2.3142 O 0 0 0 0 0 0 -4.8820 6.8081 -2.2137 H 0 0 0 0 0 0 -4.0355 7.0275 -3.7540 H 0 0 0 0 0 0 -5.7840 6.7783 -3.7317 H 0 0 0 0 0 0 -3.6152 2.7697 -4.0605 H 0 0 0 0 0 0 -4.3866 2.5921 -2.4963 H 0 0 0 0 0 0 -1.7277 2.8061 -5.2988 H 0 0 0 0 0 0 0.5066 2.1646 -6.1902 H 0 0 0 0 0 0 2.2393 1.2026 -4.7289 H 0 0 0 0 0 0 1.8255 0.8464 -2.2942 H 0 0 0 0 0 0 -2.5114 1.3609 2.4349 H 0 0 0 0 0 0 -2.3256 0.0953 1.2379 H 0 0 0 0 0 0 0.0847 -0.0038 -0.1376 H 0 0 0 0 0 0 1.0348 1.4775 -0.0722 H 0 0 0 0 0 0 -0.1633 0.9545 3.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 6 1 M END > ZINC02916128 > 17_S_20_16_19_18 > 14.6161 > 7.05173e-05 > 1 > 17_S_20_16_19_18 > 17_S_20_16_19_18 > ZINC02916128-1548 $$$$ ZINC02916614 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.0960 6.9995 -3.7945 C 0 0 0 0 0 0 -4.7712 6.5879 -3.1475 C 0 0 0 0 0 0 -4.6141 5.1820 -3.2595 O 0 0 0 0 0 0 -3.5238 4.6036 -2.7536 C 0 0 0 0 0 0 -2.5903 5.1736 -2.1891 O 0 0 0 0 0 0 -3.5163 3.0921 -2.9446 C 0 0 0 0 0 0 -2.3182 2.4334 -2.4167 N 0 3 0 0 0 0 -1.2201 2.1965 -3.2551 C 0 0 0 0 0 0 -1.0092 2.4196 -4.6169 C 0 0 0 0 0 0 0.2458 2.0365 -5.1383 C 0 0 0 0 0 0 1.2379 1.4562 -4.3209 C 0 0 0 0 0 0 1.0230 1.2394 -2.9428 C 0 0 0 0 0 0 -0.2163 1.6258 -2.4324 C 0 0 0 0 0 0 -0.7553 1.5818 -1.1423 N 0 0 0 0 0 0 -2.0215 2.0638 -1.1448 C 0 0 0 0 0 0 -3.0325 2.1682 0.2853 S 0 0 0 0 0 0 -2.1022 1.1373 1.4557 C 0 0 0 0 0 0 -0.5816 1.3906 1.3560 C 0 0 2 0 0 0 -0.3749 2.4371 1.5907 H 0 0 0 0 0 0 0.0266 1.0403 -0.0240 C 0 0 0 0 0 0 0.0829 0.5882 2.3005 O 0 0 0 0 0 0 -6.9413 6.5155 -3.3046 H 0 0 0 0 0 0 -6.2435 8.0773 -3.7223 H 0 0 0 0 0 0 -6.1199 6.7311 -4.8510 H 0 0 0 0 0 0 -4.7599 6.8809 -2.0965 H 0 0 0 0 0 0 -3.9395 7.0959 -3.6383 H 0 0 0 0 0 0 -3.6263 2.8497 -4.0009 H 0 0 0 0 0 0 -4.3802 2.6724 -2.4282 H 0 0 0 0 0 0 -1.7535 2.8653 -5.2631 H 0 0 0 0 0 0 0.4562 2.1905 -6.1909 H 0 0 0 0 0 0 2.1876 1.1764 -4.7635 H 0 0 0 0 0 0 1.7975 0.7990 -2.3281 H 0 0 0 0 0 0 -2.4679 1.3438 2.4625 H 0 0 0 0 0 0 -2.3227 0.0888 1.2488 H 0 0 0 0 0 0 0.0673 -0.0421 -0.1590 H 0 0 0 0 0 0 1.0478 1.4190 -0.0889 H 0 0 0 0 0 0 -0.1189 0.8822 3.1798 H 0 0 0 0 0 0 1 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 27 1 0 0 0 6 28 1 0 0 0 7 15 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 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 7 1 M END > ZINC02916614 > 18_S_21_17_20_19 > 14.7865 > 7.26892e-05 > 1 > 18_S_21_17_20_19 > 18_S_21_17_20_19 > ZINC02916614-1549 $$$$ ZINC02916615 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.1082 -5.9636 -2.9590 C 0 0 0 0 0 0 -1.0042 -4.9130 -3.1032 C 0 0 0 0 0 0 -0.6525 -4.4264 -1.8174 O 0 0 0 0 0 0 0.3012 -3.5002 -1.7072 C 0 0 0 0 0 0 0.9290 -2.9854 -2.6322 O 0 0 0 0 0 0 0.5668 -3.0972 -0.2622 C 0 0 0 0 0 0 1.5960 -2.0642 -0.1141 N 0 3 0 0 0 0 1.2309 -0.7120 -0.0599 C 0 0 0 0 0 0 -0.0087 -0.0700 -0.0633 C 0 0 0 0 0 0 0.0037 1.3395 0.0174 C 0 0 0 0 0 0 1.2118 2.0630 0.0976 C 0 0 0 0 0 0 2.4632 1.4101 0.0932 C 0 0 0 0 0 0 2.4445 0.0180 0.0068 C 0 0 0 0 0 0 3.4689 -0.9332 -0.0434 N 0 0 0 0 0 0 2.9482 -2.1822 -0.1097 C 0 0 0 0 0 0 3.9157 -3.6440 -0.1834 S 0 0 0 0 0 0 5.5564 -3.0087 0.2662 C 0 0 0 0 0 0 5.8478 -1.6507 -0.4100 C 0 0 1 0 0 0 5.8205 -1.7756 -1.4947 H 0 0 0 0 0 0 4.8764 -0.5187 0.0048 C 0 0 0 0 0 0 7.1375 -1.2223 -0.0487 O 0 0 0 0 0 0 -1.7757 -6.8037 -2.3487 H 0 0 0 0 0 0 -2.9983 -5.5400 -2.4934 H 0 0 0 0 0 0 -2.3983 -6.3563 -3.9339 H 0 0 0 0 0 0 -1.3484 -4.0900 -3.7316 H 0 0 0 0 0 0 -0.1299 -5.3514 -3.5870 H 0 0 0 0 0 0 0.8991 -3.9778 0.2886 H 0 0 0 0 0 0 -0.3565 -2.7572 0.2053 H 0 0 0 0 0 0 -0.9479 -0.6029 -0.1266 H 0 0 0 0 0 0 -0.9349 1.8826 0.0177 H 0 0 0 0 0 0 1.1745 3.1451 0.1587 H 0 0 0 0 0 0 3.3813 1.9808 0.1487 H 0 0 0 0 0 0 5.6055 -2.9061 1.3515 H 0 0 0 0 0 0 6.3027 -3.7533 -0.0143 H 0 0 0 0 0 0 5.0788 -0.1987 1.0286 H 0 0 0 0 0 0 5.0135 0.3475 -0.6443 H 0 0 0 0 0 0 7.7917 -1.7909 -0.4352 H 0 0 0 0 0 0 1 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 27 1 0 0 0 6 28 1 0 0 0 7 15 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 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 7 1 M END > ZINC02916615 > 18_R_21_17_20_19 > 14.7865 > 7.65949e-05 > 1 > 18_R_21_17_20_19 > 18_R_21_17_20_19 > ZINC02916615-1550 $$$$ ZINC02918209 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6673 -1.2760 -1.4674 C 0 0 0 0 0 0 -1.2596 -0.8306 -0.0578 C 0 0 0 0 0 0 0.0545 -0.0660 -0.0527 C 0 0 0 0 0 0 0.0316 1.3448 -0.0630 C 0 0 0 0 0 0 1.2363 2.0823 -0.0520 C 0 0 0 0 0 0 2.4728 1.4075 -0.0309 C 0 0 0 0 0 0 2.4977 -0.0009 -0.0246 C 0 0 0 0 0 0 1.2983 -0.7379 -0.0384 C 0 0 0 0 0 0 1.3586 -2.1005 -0.0442 O 0 0 0 0 0 0 3.6634 2.0908 -0.0170 O 0 0 0 0 0 0 3.6714 3.4658 -0.0253 C 0 0 0 0 0 0 2.5528 4.2359 -0.0640 C 0 0 0 0 0 0 1.2299 3.5626 -0.0628 C 0 0 0 0 0 0 0.1724 4.1971 -0.0748 O 0 0 0 0 0 0 2.6396 5.7115 -0.0204 C 0 0 0 0 0 0 3.2123 6.3598 1.0967 C 0 0 0 0 0 0 3.2945 7.7654 1.1333 C 0 0 0 0 0 0 2.8016 8.5288 0.0573 C 0 0 0 0 0 0 2.2235 7.8869 -1.0550 C 0 0 0 0 0 0 2.1410 6.4814 -1.0943 C 0 0 0 0 0 0 5.0958 3.9932 -0.0105 C 0 0 0 0 0 0 -1.7922 -0.4164 -2.1269 H 0 0 0 0 0 0 -0.9169 -1.9289 -1.9140 H 0 0 0 0 0 0 -2.6129 -1.8182 -1.4474 H 0 0 0 0 0 0 -1.1863 -1.6909 0.6082 H 0 0 0 0 0 0 -2.0424 -0.1990 0.3645 H 0 0 0 0 0 0 -0.9144 1.8682 -0.0794 H 0 0 0 0 0 0 3.4454 -0.5189 -0.0119 H 0 0 0 0 0 0 0.5085 -2.5024 -0.1287 H 0 0 0 0 0 0 3.5867 5.7825 1.9298 H 0 0 0 0 0 0 3.7328 8.2586 1.9888 H 0 0 0 0 0 0 2.8623 9.6073 0.0871 H 0 0 0 0 0 0 1.8392 8.4726 -1.8775 H 0 0 0 0 0 0 1.6899 5.9972 -1.9488 H 0 0 0 0 0 0 5.7962 3.2172 -0.3208 H 0 0 0 0 0 0 5.2092 4.8364 -0.6926 H 0 0 0 0 0 0 5.3729 4.3165 0.9926 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 8 9 1 0 0 0 9 29 1 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 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 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 > ZINC02918209 > 21.6054 > 7.8404e-05 > 1 > ZINC02918209-1551 $$$$ ZINC02939083 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4450 4.0337 -0.9564 C 0 0 0 0 0 0 -1.2333 3.2059 -0.5805 C 0 0 0 0 0 0 -1.3791 1.8167 -0.3293 C 0 0 0 0 0 0 -0.2629 1.0239 0.0204 C 0 0 0 0 0 0 0.9835 1.6649 0.1047 C 0 0 0 0 0 0 1.1399 3.0178 -0.1402 C 0 0 0 0 0 0 0.0386 3.8213 -0.4882 C 0 0 0 0 0 0 2.5548 3.3325 0.0364 C 0 0 0 0 0 0 3.1294 4.5505 -0.0900 C 0 0 0 0 0 0 4.5468 4.9455 -0.0026 C 0 0 0 0 0 0 5.5790 4.1987 -0.6039 C 0 0 0 0 0 0 6.9176 4.6167 -0.5000 C 0 0 0 0 0 0 7.2514 5.7985 0.2057 C 0 0 0 0 0 0 6.2228 6.5593 0.8068 C 0 0 0 0 0 0 4.8778 6.1247 0.6948 C 0 0 0 0 0 0 6.6021 7.7037 1.4790 O 0 0 0 0 0 0 5.6039 8.4616 2.1442 C 0 0 0 0 0 0 8.5422 6.2659 0.3446 O 0 0 0 0 0 0 9.6024 5.4921 -0.1949 C 0 0 0 0 0 0 3.1914 2.0658 0.4229 C 0 0 0 0 0 0 4.3583 1.8318 0.7224 O 0 0 0 0 0 0 2.2301 1.1310 0.4305 N 0 0 0 0 0 0 -2.5989 4.0073 -2.0355 H 0 0 0 0 0 0 -3.3436 3.6508 -0.4716 H 0 0 0 0 0 0 -2.3182 5.0734 -0.6531 H 0 0 0 0 0 0 -2.3526 1.3536 -0.4044 H 0 0 0 0 0 0 -0.3701 -0.0333 0.2145 H 0 0 0 0 0 0 0.1623 4.8768 -0.6807 H 0 0 0 0 0 0 2.4735 5.3620 -0.3654 H 0 0 0 0 0 0 5.3521 3.2970 -1.1533 H 0 0 0 0 0 0 7.6712 4.0079 -0.9734 H 0 0 0 0 0 0 4.0751 6.6855 1.1464 H 0 0 0 0 0 0 5.0956 7.8699 2.9067 H 0 0 0 0 0 0 6.0716 9.3099 2.6437 H 0 0 0 0 0 0 4.8697 8.8574 1.4414 H 0 0 0 0 0 0 9.6350 4.4959 0.2484 H 0 0 0 0 0 0 9.5203 5.4049 -1.2790 H 0 0 0 0 0 0 10.5512 5.9813 0.0249 H 0 0 0 0 0 0 2.3834 0.1663 0.6740 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 22 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 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC02939083 > 30.8222 > 4.8495e-05 > 1 > ZINC02939083-1552 $$$$ ZINC02950611 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -7.2163 -2.6894 0.0298 C 0 0 0 0 0 0 -6.5755 -1.3128 0.0385 C 0 0 0 0 0 0 -5.1705 -1.2012 0.0284 C 0 0 0 0 0 0 -4.5255 0.0523 0.0358 C 0 0 0 0 0 0 -5.3252 1.2411 0.0542 C 0 0 0 0 0 0 -6.7296 1.1177 0.0642 C 0 0 0 0 0 0 -7.3631 -0.1413 0.0566 C 0 0 0 0 0 0 -8.8798 -0.2158 0.0680 C 0 0 0 0 0 0 -4.7734 2.4809 0.0622 N 0 0 0 0 0 0 -3.4117 2.4809 0.0513 C 0 0 0 0 0 0 -2.6117 1.3076 0.0331 C 0 0 0 0 0 0 -3.1679 0.0923 0.0253 N 0 0 0 0 0 0 -1.2425 1.7565 0.0266 C 0 0 0 0 0 0 0.0184 1.1191 0.0101 C 0 0 0 0 0 0 1.2215 1.8527 0.0078 C 0 0 0 0 0 0 1.1620 3.2681 0.0226 C 0 0 0 0 0 0 -0.0805 3.9287 0.0392 C 0 0 0 0 0 0 -1.2737 3.1826 0.0412 C 0 0 0 0 0 0 -2.6007 3.6047 0.0561 N 0 0 0 0 0 0 -2.9337 4.5558 0.0683 H 0 0 0 0 0 0 2.3924 1.1267 -0.0088 O 0 0 0 0 0 0 3.6224 1.8360 -0.0116 C 0 0 0 0 0 0 -7.8456 -2.8127 -0.8518 H 0 0 0 0 0 0 -6.4645 -3.4791 0.0158 H 0 0 0 0 0 0 -7.8314 -2.8305 0.9187 H 0 0 0 0 0 0 -4.5611 -2.0927 0.0145 H 0 0 0 0 0 0 -7.3255 2.0181 0.0780 H 0 0 0 0 0 0 -9.2437 -0.7337 -0.8196 H 0 0 0 0 0 0 -9.2295 -0.7515 0.9507 H 0 0 0 0 0 0 -9.3281 0.7780 0.0816 H 0 0 0 0 0 0 0.0534 0.0397 -0.0010 H 0 0 0 0 0 0 2.0568 3.8711 0.0215 H 0 0 0 0 0 0 -0.1123 5.0082 0.0503 H 0 0 0 0 0 0 3.7167 2.4669 -0.8964 H 0 0 0 0 0 0 3.7310 2.4489 0.8842 H 0 0 0 0 0 0 4.4476 1.1242 -0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02950611 > 29.7961 > 5.58784e-05 > 1 > ZINC02950611-1553 $$$$ ZINC02999401 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.2990 5.0644 -1.3464 C 0 0 0 0 0 0 -4.9920 4.2091 -0.1272 C 0 0 0 0 0 0 -5.9234 4.1388 0.9337 C 0 0 0 0 0 0 -5.6493 3.3513 2.0658 C 0 0 0 0 0 0 -4.4452 2.6286 2.1470 C 0 0 0 0 0 0 -3.5088 2.6923 1.0922 C 0 0 0 0 0 0 -3.7792 3.4819 -0.0457 C 0 0 0 0 0 0 -2.8794 3.5590 -1.0819 O 0 0 0 0 0 0 -1.6962 2.8611 -1.0337 C 0 0 0 0 0 0 -1.3280 2.0536 -0.0063 C 0 0 0 0 0 0 -2.2369 1.9367 1.1598 C 0 0 0 0 0 0 -1.9547 1.2431 2.1394 O 0 0 0 0 0 0 -0.0157 1.3723 -0.0031 C 0 0 0 0 0 0 1.1793 2.1232 -0.0091 C 0 0 0 0 0 0 2.4281 1.4716 -0.0082 C 0 0 0 0 0 0 2.4991 0.0562 0.0027 C 0 0 0 0 0 0 1.3005 -0.6842 0.0156 C 0 0 0 0 0 0 0.0504 -0.0365 0.0149 C 0 0 0 0 0 0 3.6744 -0.6621 0.0031 O 0 0 0 0 0 0 4.8990 0.0563 0.0200 C 0 0 0 0 0 0 -0.8804 3.1017 -2.2921 C 0 0 0 0 0 0 -7.0983 4.8295 0.8798 O 0 0 0 0 0 0 -6.2136 4.7183 -1.8281 H 0 0 0 0 0 0 -5.4308 6.1057 -1.0520 H 0 0 0 0 0 0 -4.5031 5.0309 -2.0898 H 0 0 0 0 0 0 -6.3647 3.3011 2.8743 H 0 0 0 0 0 0 -4.2429 2.0254 3.0211 H 0 0 0 0 0 0 1.1435 3.2029 -0.0107 H 0 0 0 0 0 0 3.3181 2.0815 -0.0138 H 0 0 0 0 0 0 1.3432 -1.7635 0.0302 H 0 0 0 0 0 0 -0.8548 -0.6263 0.0323 H 0 0 0 0 0 0 4.9841 0.6783 0.9121 H 0 0 0 0 0 0 5.7296 -0.6493 0.0304 H 0 0 0 0 0 0 5.0076 0.6798 -0.8685 H 0 0 0 0 0 0 -0.4321 2.1748 -2.6517 H 0 0 0 0 0 0 -1.5103 3.4981 -3.0890 H 0 0 0 0 0 0 -0.0852 3.8216 -2.1000 H 0 0 0 0 0 0 -7.1993 5.3288 0.0854 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 11 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 21 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02999401 > 18.7586 > 0.000115137 > 1 > ZINC02999401-1554 $$$$ ZINC03016439 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.9694 2.2257 -0.7266 C 0 0 0 0 0 0 -3.4926 2.2717 -0.4512 C 0 0 0 0 0 0 -2.4511 1.3944 -0.8732 C 0 0 0 0 0 0 -1.3015 1.9104 -0.3339 C 0 0 0 0 0 0 -1.6726 3.0561 0.3552 N 0 0 0 0 0 0 -3.0087 3.2656 0.2839 N 0 0 0 0 0 0 -0.8746 3.9921 1.1235 C 0 0 0 0 0 0 0.0391 1.4099 -0.4853 C 0 0 0 0 0 0 1.2140 2.0571 -0.4028 C 0 0 0 0 0 0 2.4545 1.4551 -0.5544 N 0 0 0 0 0 0 3.6684 1.9623 -0.2547 C 0 0 0 0 0 0 3.8429 3.1903 0.4275 C 0 0 0 0 0 0 5.1371 3.6655 0.7175 C 0 0 0 0 0 0 6.2658 2.9200 0.3330 C 0 0 0 0 0 0 6.1012 1.6963 -0.3399 C 0 0 0 0 0 0 4.8080 1.2194 -0.6300 C 0 0 0 0 0 0 7.5077 3.3778 0.6125 F 0 0 0 0 0 0 -2.6129 0.1993 -1.7220 N 0 3 0 0 0 0 -1.6208 -0.2962 -2.2446 O 0 0 0 0 0 0 -3.7456 -0.2445 -1.8740 O 0 5 0 0 0 0 -5.4234 1.3459 -0.2710 H 0 0 0 0 0 0 -5.4803 3.1039 -0.3304 H 0 0 0 0 0 0 -5.1663 2.1853 -1.7978 H 0 0 0 0 0 0 -0.3622 4.6776 0.4489 H 0 0 0 0 0 0 -1.5109 4.5715 1.7939 H 0 0 0 0 0 0 -0.1432 3.4526 1.7251 H 0 0 0 0 0 0 0.0968 0.3472 -0.6655 H 0 0 0 0 0 0 1.2499 3.1203 -0.2289 H 0 0 0 0 0 0 2.4605 0.5094 -0.9117 H 0 0 0 0 0 0 3.0008 3.7820 0.7489 H 0 0 0 0 0 0 5.2679 4.6021 1.2385 H 0 0 0 0 0 0 6.9703 1.1261 -0.6322 H 0 0 0 0 0 0 4.7030 0.2782 -1.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03016439 > 11.2794 > 0.000106752 > 1 > ZINC03016439-1555 $$$$ ZINC03030641 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5438 2.9486 8.2262 C 0 0 0 0 0 0 -5.5052 1.8580 9.1166 C 0 0 0 0 0 0 -4.8642 0.6627 8.7365 C 0 0 0 0 0 0 -4.2610 0.5556 7.4688 C 0 0 0 0 0 0 -4.2955 1.6474 6.5747 C 0 0 0 0 0 0 -4.9405 2.8434 6.9574 C 0 0 0 0 0 0 -3.6511 1.5391 5.2054 C 0 0 0 0 0 0 -4.9197 1.1861 3.9563 S 0 0 0 0 0 0 -3.9086 1.1616 2.4532 C 0 0 0 0 0 0 -4.6963 0.8755 1.3428 N 0 0 0 0 0 0 -5.6820 0.7144 1.4656 H 0 0 0 0 0 0 -4.2233 0.7904 0.0861 C 0 0 0 0 0 0 -4.9862 0.5308 -0.8423 O 0 0 0 0 0 0 -2.7803 1.0253 -0.0537 C 0 0 0 0 0 0 -2.0466 1.3053 1.0577 C 0 0 0 0 0 0 -2.6377 1.3694 2.3243 N 0 0 0 0 0 0 -0.5454 1.5460 1.0020 C 0 0 0 0 0 0 0.0906 1.0293 -0.2978 C 0 0 0 0 0 0 -0.7279 1.4755 -1.5147 C 0 0 0 0 0 0 -2.1635 0.9259 -1.4456 C 0 0 0 0 0 0 -3.6498 -0.5997 7.1151 F 0 0 0 0 0 0 -6.0375 3.8655 8.5159 H 0 0 0 0 0 0 -5.9679 1.9366 10.0898 H 0 0 0 0 0 0 -4.8333 -0.1772 9.4147 H 0 0 0 0 0 0 -4.9768 3.6819 6.2767 H 0 0 0 0 0 0 -2.8957 0.7523 5.1923 H 0 0 0 0 0 0 -3.1442 2.4728 4.9598 H 0 0 0 0 0 0 -0.0651 1.0797 1.8632 H 0 0 0 0 0 0 -0.3766 2.6196 1.0926 H 0 0 0 0 0 0 0.1434 -0.0602 -0.2737 H 0 0 0 0 0 0 1.1175 1.3877 -0.3779 H 0 0 0 0 0 0 -0.7546 2.5657 -1.5512 H 0 0 0 0 0 0 -0.2482 1.1489 -2.4382 H 0 0 0 0 0 0 -2.7934 1.4501 -2.1659 H 0 0 0 0 0 0 -2.1721 -0.1258 -1.7342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03030641 > -15.359 > 7.95539e-05 > 1 > ZINC03030641-1556 $$$$ ZINC03030641 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.6286 2.8177 8.0914 C 0 0 0 0 0 0 -5.2942 1.8521 9.0603 C 0 0 0 0 0 0 -4.4384 0.7857 8.7223 C 0 0 0 0 0 0 -3.9169 0.6810 7.4184 C 0 0 0 0 0 0 -4.2521 1.6456 6.4423 C 0 0 0 0 0 0 -5.1075 2.7151 6.7867 C 0 0 0 0 0 0 -3.6917 1.5472 5.0326 C 0 0 0 0 0 0 -5.0399 1.3813 3.8235 S 0 0 0 0 0 0 -4.1479 1.2662 2.2853 C 0 0 0 0 0 0 -4.8938 1.0477 1.2145 N 0 0 0 0 0 0 -4.4539 0.6302 -1.8289 H 0 0 0 0 0 0 -4.2577 0.9596 0.0442 C 0 0 0 0 0 0 -5.0004 0.7212 -1.0692 O 0 0 0 0 0 0 -2.8634 1.0989 -0.0553 C 0 0 0 0 0 0 -2.1824 1.3247 1.1583 C 0 0 0 0 0 0 -2.8296 1.4143 2.3283 N 0 0 0 0 0 0 -0.6745 1.4984 1.2155 C 0 0 0 0 0 0 0.0347 0.9858 -0.0469 C 0 0 0 0 0 0 -0.6683 1.4740 -1.3198 C 0 0 0 0 0 0 -2.1251 0.9866 -1.3856 C 0 0 0 0 0 0 -3.0893 -0.3473 7.1149 F 0 0 0 0 0 0 -6.2873 3.6356 8.3468 H 0 0 0 0 0 0 -5.6940 1.9277 10.0610 H 0 0 0 0 0 0 -4.1781 0.0428 9.4614 H 0 0 0 0 0 0 -5.3713 3.4548 6.0444 H 0 0 0 0 0 0 -3.0195 0.6942 4.9365 H 0 0 0 0 0 0 -3.1115 2.4433 4.8119 H 0 0 0 0 0 0 -0.2810 0.9917 2.0976 H 0 0 0 0 0 0 -0.4696 2.5610 1.3481 H 0 0 0 0 0 0 0.0317 -0.1049 -0.0399 H 0 0 0 0 0 0 1.0803 1.2941 -0.0394 H 0 0 0 0 0 0 -0.6508 2.5652 -1.3330 H 0 0 0 0 0 0 -0.1247 1.1515 -2.2093 H 0 0 0 0 0 0 -2.6573 1.5456 -2.1566 H 0 0 0 0 0 0 -2.1417 -0.0627 -1.6850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03030641 > -105.092 > 0.00013203 > 1 > ZINC03030641-1557 $$$$ ZINC03030641 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.6286 2.8177 8.0914 C 0 0 0 0 0 0 -5.2942 1.8521 9.0603 C 0 0 0 0 0 0 -4.4384 0.7857 8.7223 C 0 0 0 0 0 0 -3.9169 0.6810 7.4184 C 0 0 0 0 0 0 -4.2521 1.6456 6.4423 C 0 0 0 0 0 0 -5.1075 2.7151 6.7867 C 0 0 0 0 0 0 -3.6917 1.5472 5.0326 C 0 0 0 0 0 0 -5.0399 1.3813 3.8235 S 0 0 0 0 0 0 -4.1479 1.2662 2.2853 C 0 0 0 0 0 0 -4.8938 1.0477 1.2145 N 0 0 0 0 0 0 -4.4539 0.6302 -1.8289 H 0 0 0 0 0 0 -4.2577 0.9596 0.0442 C 0 0 0 0 0 0 -5.0004 0.7212 -1.0692 O 0 0 0 0 0 0 -2.8634 1.0989 -0.0553 C 0 0 0 0 0 0 -2.1824 1.3247 1.1583 C 0 0 0 0 0 0 -2.8296 1.4143 2.3283 N 0 0 0 0 0 0 -0.6745 1.4984 1.2155 C 0 0 0 0 0 0 0.0347 0.9858 -0.0469 C 0 0 0 0 0 0 -0.6683 1.4740 -1.3198 C 0 0 0 0 0 0 -2.1251 0.9866 -1.3856 C 0 0 0 0 0 0 -3.0893 -0.3473 7.1149 F 0 0 0 0 0 0 -6.2873 3.6356 8.3468 H 0 0 0 0 0 0 -5.6940 1.9277 10.0610 H 0 0 0 0 0 0 -4.1781 0.0428 9.4614 H 0 0 0 0 0 0 -5.3713 3.4548 6.0444 H 0 0 0 0 0 0 -3.0195 0.6942 4.9365 H 0 0 0 0 0 0 -3.1115 2.4433 4.8119 H 0 0 0 0 0 0 -0.2810 0.9917 2.0976 H 0 0 0 0 0 0 -0.4696 2.5610 1.3481 H 0 0 0 0 0 0 0.0317 -0.1049 -0.0399 H 0 0 0 0 0 0 1.0803 1.2941 -0.0394 H 0 0 0 0 0 0 -0.6508 2.5652 -1.3330 H 0 0 0 0 0 0 -0.1247 1.1515 -2.2093 H 0 0 0 0 0 0 -2.6573 1.5456 -2.1566 H 0 0 0 0 0 0 -2.1417 -0.0627 -1.6850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03030641 > -105.092 > 0.00013203 > 1 > ZINC03030641-1558 $$$$ ZINC03033062 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.3719 7.7716 0.4968 C 0 0 0 0 0 0 -3.7862 6.3397 0.5010 C 0 0 0 0 0 0 -3.0393 6.1777 1.8416 C 0 0 0 0 0 0 -2.7825 6.2728 -0.6697 C 0 0 0 0 0 0 -4.8710 5.2435 0.3413 C 0 0 0 0 0 0 -6.2399 5.5942 0.1994 C 0 0 0 0 0 0 -7.2370 4.6159 0.0316 C 0 0 0 0 0 0 -6.8894 3.2572 -0.0048 C 0 0 0 0 0 0 -5.5434 2.8834 0.1350 C 0 0 0 0 0 0 -4.5357 3.8583 0.3210 C 0 0 0 0 0 0 -3.2303 3.4489 0.4476 O 0 0 0 0 0 0 -2.9423 2.4300 1.3246 C 0 0 0 0 0 0 -3.2736 2.5411 2.6920 C 0 0 0 0 0 0 -2.9658 1.4961 3.5825 C 0 0 0 0 0 0 -2.3200 0.3394 3.1079 C 0 0 0 0 0 0 -1.9832 0.2248 1.7452 C 0 0 0 0 0 0 -2.2958 1.2706 0.8426 C 0 0 0 0 0 0 -1.9935 1.2506 -0.5459 N 0 0 0 0 0 0 -1.5211 0.2572 -1.3141 C 0 0 0 0 0 0 -1.2481 -0.8794 -0.9376 O 0 0 0 0 0 0 -5.0721 7.9250 1.3190 H 0 0 0 0 0 0 -3.5885 8.5220 0.6090 H 0 0 0 0 0 0 -4.8872 7.9962 -0.4379 H 0 0 0 0 0 0 -2.4641 5.2560 1.8953 H 0 0 0 0 0 0 -2.3294 6.9897 2.0016 H 0 0 0 0 0 0 -3.7344 6.1813 2.6818 H 0 0 0 0 0 0 -3.2916 6.3778 -1.6284 H 0 0 0 0 0 0 -2.0417 7.0703 -0.6041 H 0 0 0 0 0 0 -2.2281 5.3367 -0.6975 H 0 0 0 0 0 0 -6.5676 6.6211 0.2106 H 0 0 0 0 0 0 -8.2709 4.9115 -0.0751 H 0 0 0 0 0 0 -7.6513 2.5031 -0.1395 H 0 0 0 0 0 0 -5.2841 1.8350 0.1034 H 0 0 0 0 0 0 -3.7690 3.4294 3.0557 H 0 0 0 0 0 0 -3.2232 1.5828 4.6283 H 0 0 0 0 0 0 -2.0790 -0.4640 3.7892 H 0 0 0 0 0 0 -1.4820 -0.6744 1.4209 H 0 0 0 0 0 0 -2.1989 2.1150 -1.0238 H 0 0 0 0 0 0 -1.4141 0.6017 -2.3542 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 M END > ZINC03033062 > 5.5327 > 0.000115063 > 1 > ZINC03033062-1559 $$$$ ZINC03043061 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7952 2.1184 -0.1542 C 0 0 0 0 0 0 2.4793 1.3535 -0.0751 C 0 0 0 0 0 0 1.2643 2.0620 0.0168 C 0 0 0 0 0 0 -0.0157 1.4476 0.1013 C 0 0 0 0 0 0 -0.0238 0.0262 0.0682 N 0 3 0 0 0 0 -1.0720 -0.9000 0.0902 C 0 0 0 0 0 0 -2.4578 -0.7276 0.1302 C 0 0 0 0 0 0 -3.2457 -1.8983 0.1512 C 0 0 0 0 0 0 -2.6588 -3.1802 0.1296 C 0 0 0 0 0 0 -1.2587 -3.3424 0.0790 C 0 0 0 0 0 0 -0.4991 -2.1746 0.0569 C 0 0 0 0 0 0 0.8657 -1.9619 -0.0052 N 0 0 0 0 0 0 1.5730 -2.6868 -0.0493 H 0 0 0 0 0 0 1.1456 -0.6521 -0.0106 C 0 0 0 0 0 0 2.4275 -0.0524 -0.0836 C 0 0 0 0 0 0 3.6280 -0.8759 -0.1671 C 0 0 0 0 0 0 4.5687 -1.5413 -0.2325 N 0 0 0 0 0 0 -1.1588 2.1447 0.2227 N 0 0 0 0 0 0 -1.2968 3.5908 0.2442 C 0 0 0 0 0 0 -2.7377 4.0032 0.0589 C 0 0 0 0 0 0 -3.4628 4.6395 0.9900 C 0 0 0 0 0 0 4.3298 1.8779 -1.0745 H 0 0 0 0 0 0 3.6358 3.1975 -0.1404 H 0 0 0 0 0 0 4.4399 1.8709 0.6905 H 0 0 0 0 0 0 1.3163 3.1418 0.0363 H 0 0 0 0 0 0 -2.9352 0.2399 0.1327 H 0 0 0 0 0 0 -4.3241 -1.8106 0.1812 H 0 0 0 0 0 0 -3.2966 -4.0549 0.1463 H 0 0 0 0 0 0 -0.8167 -4.3292 0.0550 H 0 0 0 0 0 0 -1.9767 1.6640 0.5615 H 0 0 0 0 0 0 -0.9155 3.9826 1.1891 H 0 0 0 0 0 0 -0.7103 4.0422 -0.5578 H 0 0 0 0 0 0 -3.1916 3.7680 -0.8944 H 0 0 0 0 0 0 -4.4904 4.9171 0.8019 H 0 0 0 0 0 0 -3.0453 4.8967 1.9530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 5 1 M END > ZINC03043061 > 45.6913 > 8.51065e-05 > 1 > ZINC03043061-1560 $$$$ ZINC03043069 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.3729 -0.0722 2.1447 C 0 0 0 0 0 0 -2.1163 -0.3790 0.7431 N 0 0 0 0 0 0 -3.0532 0.2467 -0.1920 C 0 0 0 0 0 0 -3.0961 -0.4259 -1.5782 C 0 0 0 0 0 0 -3.5847 -1.7490 -1.4649 O 0 0 0 0 0 0 -0.8910 -0.7922 0.3770 C 0 0 0 0 0 0 0.1389 0.1181 -0.0303 C 0 0 0 0 0 0 1.4623 -0.3289 -0.3918 C 0 0 0 0 0 0 1.7335 -1.7114 -0.3353 C 0 0 0 0 0 0 0.6879 -2.5729 0.0687 C 0 0 0 0 0 0 -0.5553 -2.1696 0.4034 N 0 3 0 0 0 0 -1.3204 -3.2951 0.7208 C 0 0 0 0 0 0 -2.6575 -3.4269 1.0968 C 0 0 0 0 0 0 -3.1231 -4.7327 1.3577 C 0 0 0 0 0 0 -2.2720 -5.8513 1.2436 C 0 0 0 0 0 0 -0.9234 -5.7070 0.8551 C 0 0 0 0 0 0 -0.4865 -4.4087 0.5982 C 0 0 0 0 0 0 0.7370 -3.9059 0.1927 N 0 0 0 0 0 0 1.5660 -4.4570 0.0046 H 0 0 0 0 0 0 3.0482 -2.2290 -0.6832 C 0 0 0 0 0 0 4.0860 -2.6540 -0.9563 N 0 0 0 0 0 0 2.3255 0.8571 -0.7676 C 0 0 0 0 0 0 1.5437 2.0918 -0.3149 C 0 0 0 0 0 0 0.0933 1.6265 -0.1523 C 0 0 0 0 0 0 -2.2305 0.9918 2.3387 H 0 0 0 0 0 0 -3.3961 -0.3328 2.4191 H 0 0 0 0 0 0 -1.7013 -0.6271 2.8016 H 0 0 0 0 0 0 -4.0566 0.2373 0.2372 H 0 0 0 0 0 0 -2.7852 1.2977 -0.3069 H 0 0 0 0 0 0 -3.7710 0.1363 -2.2256 H 0 0 0 0 0 0 -2.1207 -0.4218 -2.0660 H 0 0 0 0 0 0 -3.9072 -2.0242 -2.3116 H 0 0 0 0 0 0 -3.3261 -2.5810 1.1649 H 0 0 0 0 0 0 -4.1567 -4.8746 1.6441 H 0 0 0 0 0 0 -2.6657 -6.8380 1.4509 H 0 0 0 0 0 0 -0.2794 -6.5706 0.7622 H 0 0 0 0 0 0 3.3098 0.8085 -0.2987 H 0 0 0 0 0 0 2.4677 0.8654 -1.8494 H 0 0 0 0 0 0 1.6570 2.9504 -0.9783 H 0 0 0 0 0 0 1.9171 2.3929 0.6654 H 0 0 0 0 0 0 -0.4956 1.8871 -1.0321 H 0 0 0 0 0 0 -0.3851 2.0781 0.7177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 20 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 3 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 11 1 M END > ZINC03043069 > 53.0822 > 6.34299e-05 > 1 > ZINC03043069-1561 $$$$ ZINC03057133 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.8568 4.1193 -0.0059 C 0 0 0 0 0 0 -3.7244 3.0933 -0.0702 C 0 0 0 0 0 0 -2.4893 3.7820 0.0661 O 0 0 0 0 0 0 -1.3232 3.0508 0.0517 C 0 0 0 0 0 0 -1.2594 1.6464 -0.1161 C 0 0 0 0 0 0 -0.0154 0.9853 -0.1181 C 0 0 0 0 0 0 1.1869 1.7062 0.0501 C 0 0 0 0 0 0 1.1192 3.1058 0.2134 C 0 0 0 0 0 0 -0.1230 3.7678 0.2142 C 0 0 0 0 0 0 2.4913 1.0174 0.0452 C 0 0 0 0 0 0 3.3195 1.0898 -1.0947 C 0 0 0 0 0 0 4.5505 0.4575 -1.1294 C 0 0 0 0 0 0 4.2681 -0.3660 1.0627 C 0 0 0 0 0 0 2.9877 0.2659 1.1508 C 0 0 0 0 0 0 2.1918 0.1505 2.3691 C 0 0 0 0 0 0 1.5734 0.0491 3.3386 N 0 0 0 0 0 0 4.8159 -1.0920 2.0578 N 0 0 0 0 0 0 5.2728 0.6547 -2.4337 C 0 0 0 0 0 0 4.2190 1.3703 -3.3142 C 0 0 0 0 0 0 3.0489 1.8060 -2.3948 C 0 0 0 0 0 0 -5.8290 3.6363 -0.1064 H 0 0 0 0 0 0 -4.8457 4.6546 0.9438 H 0 0 0 0 0 0 -4.7641 4.8547 -0.8053 H 0 0 0 0 0 0 -3.7631 2.5646 -1.0239 H 0 0 0 0 0 0 -3.8452 2.3637 0.7321 H 0 0 0 0 0 0 -2.1537 1.0551 -0.2460 H 0 0 0 0 0 0 0.0048 -0.0868 -0.2517 H 0 0 0 0 0 0 2.0215 3.6868 0.3401 H 0 0 0 0 0 0 -0.1632 4.8406 0.3419 H 0 0 0 0 0 0 5.7236 -1.5294 1.9908 H 0 0 0 0 0 0 4.3421 -1.2275 2.9439 H 0 0 0 0 0 0 5.5935 -0.2925 -2.8700 H 0 0 0 0 0 0 6.1504 1.2847 -2.2808 H 0 0 0 0 0 0 3.8361 0.6554 -4.0445 H 0 0 0 0 0 0 4.6392 2.2012 -3.8828 H 0 0 0 0 0 0 2.0778 1.5323 -2.8108 H 0 0 0 0 0 0 3.0595 2.8843 -2.2289 H 0 0 0 0 0 0 4.9995 -0.2463 -0.0739 N 0 3 0 0 0 0 5.9174 -0.6886 -0.1636 H 0 0 0 0 0 0 1 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 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 38 2 0 0 0 14 15 1 0 0 0 15 16 3 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 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03057133 > 51.1403 > 9.24298e-05 > 1 > ZINC03057133-1562 $$$$ ZINC03061497 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.4816 0.8222 -0.8650 C 0 0 0 0 0 0 5.7958 2.1226 -0.5133 C 0 0 0 0 0 0 6.3273 3.3006 -0.1920 C 0 0 0 0 0 0 5.2461 4.3390 0.0676 C 0 0 1 0 0 0 4.0427 3.5721 -0.3490 N 0 0 0 0 0 0 4.4363 2.2451 -0.5381 N 0 0 0 0 0 0 2.8293 4.0361 -0.7396 C 0 0 0 0 0 0 2.5234 5.2273 -0.6742 O 0 0 0 0 0 0 1.8037 3.0505 -1.2444 C 0 0 0 0 0 0 2.0955 2.2280 -2.3598 C 0 0 0 0 0 0 1.1519 1.2982 -2.8367 C 0 0 0 0 0 0 -0.1041 1.1930 -2.2126 C 0 0 0 0 0 0 -0.4216 2.0324 -1.1290 C 0 0 0 0 0 0 0.5147 2.9717 -0.6543 C 0 0 0 0 0 0 0.1348 3.7902 0.3724 O 0 0 0 0 0 0 5.2284 4.8037 1.5765 C 0 0 0 0 0 0 4.9869 3.6126 2.5324 C 0 0 0 0 0 0 6.5808 5.4519 1.9568 C 0 0 0 0 0 0 4.1252 5.8475 1.8609 C 0 0 0 0 0 0 5.4722 5.4591 -0.7617 O 0 0 0 0 0 0 5.7592 0.0461 -1.1191 H 0 0 0 0 0 0 7.1456 0.9645 -1.7183 H 0 0 0 0 0 0 7.0782 0.4711 -0.0225 H 0 0 0 0 0 0 7.3813 3.5226 -0.1202 H 0 0 0 0 0 0 3.7724 1.5529 -0.8624 H 0 0 0 0 0 0 3.0494 2.3152 -2.8617 H 0 0 0 0 0 0 1.3871 0.6716 -3.6856 H 0 0 0 0 0 0 -0.8333 0.4829 -2.5750 H 0 0 0 0 0 0 -1.3962 1.9670 -0.6667 H 0 0 0 0 0 0 0.6412 4.5931 0.4017 H 0 0 0 0 0 0 5.7637 2.8533 2.4411 H 0 0 0 0 0 0 4.9756 3.9347 3.5741 H 0 0 0 0 0 0 4.0314 3.1252 2.3368 H 0 0 0 0 0 0 6.8056 6.3117 1.3246 H 0 0 0 0 0 0 6.5792 5.8043 2.9885 H 0 0 0 0 0 0 7.4116 4.7534 1.8639 H 0 0 0 0 0 0 3.1276 5.4170 1.7892 H 0 0 0 0 0 0 4.2115 6.2501 2.8704 H 0 0 0 0 0 0 4.1768 6.6936 1.1753 H 0 0 0 0 0 0 4.6239 5.8459 -0.9377 H 0 0 0 0 0 0 1 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 4 16 1 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 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 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 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03061497 > 4_S_20_5_16_3 > 29.4064 > 0.000136657 > 1 > 4_S_20_5_16_3 > 4_S_20_5_16_3 > ZINC03061497-1563 $$$$ ZINC03070606 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.2201 0.9555 0.3196 C 0 0 0 0 0 0 9.3610 0.8783 -0.5052 C 0 0 0 0 0 0 10.2911 1.9429 -0.5565 C 0 0 0 0 0 0 10.0579 3.0856 0.2428 C 0 0 0 0 0 0 8.9186 3.1647 1.0688 C 0 0 0 0 0 0 7.9823 2.1087 1.1042 C 0 0 0 0 0 0 6.7811 2.2064 2.0045 C 0 0 0 0 0 0 6.8863 2.7796 3.0864 O 0 0 0 0 0 0 5.6597 1.6886 1.4572 N 0 0 0 0 0 0 4.3937 1.5458 1.9404 C 0 0 0 0 0 0 3.8156 1.9054 3.4724 S 0 0 0 0 0 0 3.6272 1.0245 0.9427 N 0 0 0 0 0 0 2.1999 0.6972 1.0289 C 0 0 0 0 0 0 1.3411 1.9103 0.6389 C 0 0 0 0 0 0 1.0698 1.7402 -0.8537 C 0 0 0 0 0 0 0.9115 0.2315 -1.0289 C 0 0 0 0 0 0 1.8439 -0.4050 0.0108 C 0 0 0 0 0 0 11.4853 1.8593 -1.4233 N 0 3 0 0 0 0 12.2658 2.8055 -1.4278 O 0 0 0 0 0 0 11.6356 0.8486 -2.1027 O 0 5 0 0 0 0 7.5460 0.1115 0.3566 H 0 0 0 0 0 0 9.5301 -0.0106 -1.0968 H 0 0 0 0 0 0 10.7600 3.9076 0.2286 H 0 0 0 0 0 0 8.7625 4.0427 1.6820 H 0 0 0 0 0 0 5.8185 1.3638 0.5224 H 0 0 0 0 0 0 4.0390 0.8637 0.0389 H 0 0 0 0 0 0 1.9436 0.3549 2.0332 H 0 0 0 0 0 0 1.8034 2.8691 0.8795 H 0 0 0 0 0 0 0.3969 1.8689 1.1844 H 0 0 0 0 0 0 1.9261 2.0957 -1.4281 H 0 0 0 0 0 0 0.1924 2.2964 -1.1863 H 0 0 0 0 0 0 -0.1201 -0.0510 -0.8123 H 0 0 0 0 0 0 1.1312 -0.0951 -2.0460 H 0 0 0 0 0 0 1.3434 -1.2396 0.5044 H 0 0 0 0 0 0 2.7313 -0.8175 -0.4709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03070606 > 33.0103 > 6.87383e-05 > 1 > ZINC03070606-1564 $$$$ ZINC03073069 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.8999 -2.1540 -0.6870 C 0 0 0 0 0 0 -6.5317 -1.5589 -1.0235 C 0 0 0 0 0 0 -6.1352 -0.7158 0.0491 O 0 0 0 0 0 0 -4.9173 -0.0795 -0.0300 C 0 0 0 0 0 0 -4.5505 0.7267 1.0638 C 0 0 0 0 0 0 -3.3232 1.4159 1.0735 C 0 0 0 0 0 0 -2.4306 1.3107 -0.0142 C 0 0 0 0 0 0 -2.8008 0.5086 -1.1162 C 0 0 0 0 0 0 -4.0282 -0.1828 -1.1269 C 0 0 0 0 0 0 -1.1500 2.0428 0.0025 C 0 0 0 0 0 0 -1.1862 3.4513 -0.0873 C 0 0 0 0 0 0 0.0076 4.1942 -0.0732 C 0 0 0 0 0 0 1.2963 2.2012 0.1263 C 0 0 0 0 0 0 0.1167 1.4048 0.1142 C 0 0 0 0 0 0 0.2049 -0.0485 0.2272 C 0 0 0 0 0 0 0.2906 -1.1964 0.3157 N 0 0 0 0 0 0 2.5432 1.6985 0.2301 N 0 0 0 0 0 0 0.0222 5.7069 -0.1712 C 0 0 0 0 0 0 -8.2478 -2.8112 -1.4841 H 0 0 0 0 0 0 -7.8568 -2.7374 0.2330 H 0 0 0 0 0 0 -8.6447 -1.3695 -0.5508 H 0 0 0 0 0 0 -6.5984 -0.9895 -1.9518 H 0 0 0 0 0 0 -5.8075 -2.3628 -1.1650 H 0 0 0 0 0 0 -5.2245 0.8118 1.9048 H 0 0 0 0 0 0 -3.0736 2.0243 1.9311 H 0 0 0 0 0 0 -2.1441 0.4142 -1.9693 H 0 0 0 0 0 0 -4.2680 -0.7872 -1.9891 H 0 0 0 0 0 0 -2.1430 3.9532 -0.1726 H 0 0 0 0 0 0 2.7118 0.7022 0.3141 H 0 0 0 0 0 0 3.3742 2.2719 0.2468 H 0 0 0 0 0 0 0.5836 6.0330 -1.0479 H 0 0 0 0 0 0 -0.9885 6.1090 -0.2567 H 0 0 0 0 0 0 0.4805 6.1481 0.7149 H 0 0 0 0 0 0 1.1882 3.5474 0.0312 N 0 3 0 0 0 0 2.0280 4.1318 0.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 18 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03073069 > 38.4708 > 9.45493e-05 > 1 > ZINC03073069-1565 $$$$ ZINC03075209 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2924 3.2170 -0.9983 C 0 0 0 0 0 0 -2.4904 3.9525 -1.1035 C 0 0 0 0 0 0 -3.7166 3.3606 -0.7476 C 0 0 0 0 0 0 -3.7476 2.0299 -0.2917 C 0 0 0 0 0 0 -2.5511 1.2928 -0.1864 C 0 0 0 0 0 0 -1.3127 1.8828 -0.5252 C 0 0 0 0 0 0 -0.0508 1.0738 -0.4224 C 0 0 0 0 0 0 -0.0549 -0.1466 -0.5837 O 0 0 0 0 0 0 1.0535 1.7486 -0.0784 N 0 0 0 0 0 0 2.2652 1.0864 0.0796 N 0 0 0 0 0 0 3.4708 1.7600 0.1458 C 0 0 0 0 0 0 4.6884 1.1894 0.1871 C 0 0 0 0 0 0 4.9274 -0.3144 0.1522 C 0 0 0 0 0 0 5.9093 -0.6904 -0.9702 C 0 0 0 0 0 0 7.2162 0.1141 -0.8715 C 0 0 0 0 0 0 6.9385 1.6265 -0.8617 C 0 0 0 0 0 0 5.9624 2.0134 0.2620 C 0 0 0 0 0 0 -5.4292 4.4183 -0.8992 Br 0 0 0 0 0 0 -0.3650 3.6837 -1.2973 H 0 0 0 0 0 0 -2.4752 4.9707 -1.4642 H 0 0 0 0 0 0 -4.6911 1.5753 -0.0273 H 0 0 0 0 0 0 -2.5827 0.2675 0.1566 H 0 0 0 0 0 0 1.0451 2.7366 0.1212 H 0 0 0 0 0 0 2.2294 0.0796 -0.0517 H 0 0 0 0 0 0 3.3704 2.8361 0.1765 H 0 0 0 0 0 0 5.3391 -0.6147 1.1165 H 0 0 0 0 0 0 3.9973 -0.8683 0.0293 H 0 0 0 0 0 0 5.4407 -0.5056 -1.9379 H 0 0 0 0 0 0 6.1257 -1.7587 -0.9325 H 0 0 0 0 0 0 7.8728 -0.1387 -1.7049 H 0 0 0 0 0 0 7.7507 -0.1660 0.0374 H 0 0 0 0 0 0 6.5201 1.9252 -1.8240 H 0 0 0 0 0 0 7.8733 2.1766 -0.7486 H 0 0 0 0 0 0 5.7341 3.0787 0.2121 H 0 0 0 0 0 0 6.4276 1.8381 1.2328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03075209 > 17.9501 > 7.05377e-05 > 1 > ZINC03075209-1566 $$$$ ZINC03075213 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1955 -2.7824 -0.1191 C 0 0 0 0 0 0 -0.8072 -2.1338 -1.2063 C 0 0 0 0 0 0 -1.1119 -0.7633 -1.1229 C 0 0 0 0 0 0 -0.8156 -0.0344 0.0453 C 0 0 0 0 0 0 -0.2231 -0.6858 1.1624 C 0 0 0 0 0 0 0.0980 -2.0619 1.0548 C 0 0 0 0 0 0 0.0974 0.0629 2.4307 C 0 0 0 0 0 0 0.3442 1.2721 2.4200 O 0 0 0 0 0 0 0.0209 -0.6382 3.5699 N 0 0 0 0 0 0 0.2660 -0.0292 4.7954 N 0 0 0 0 0 0 0.0160 -0.6632 5.9984 C 0 0 0 0 0 0 0.1482 -0.1128 7.2189 C 0 0 0 0 0 0 0.5912 1.3238 7.4635 C 0 0 0 0 0 0 -0.4177 2.0673 8.3549 C 0 0 0 0 0 0 -0.6902 1.3019 9.6607 C 0 0 0 0 0 0 -1.1566 -0.1354 9.3754 C 0 0 0 0 0 0 -0.1505 -0.8894 8.4898 C 0 0 0 0 0 0 -1.1151 1.2991 0.0531 O 0 0 0 0 0 0 0.0523 -3.8322 -0.1886 H 0 0 0 0 0 0 -1.0340 -2.6818 -2.1093 H 0 0 0 0 0 0 -1.5695 -0.2626 -1.9641 H 0 0 0 0 0 0 0.5834 -2.5807 1.8682 H 0 0 0 0 0 0 -0.2423 -1.6113 3.5900 H 0 0 0 0 0 0 0.4962 0.9591 4.7554 H 0 0 0 0 0 0 -0.3027 -1.6911 5.8944 H 0 0 0 0 0 0 1.5656 1.2995 7.9529 H 0 0 0 0 0 0 0.7296 1.8683 6.5300 H 0 0 0 0 0 0 -1.3532 2.2005 7.8096 H 0 0 0 0 0 0 -0.0480 3.0683 8.5802 H 0 0 0 0 0 0 -1.4426 1.8274 10.2501 H 0 0 0 0 0 0 0.2159 1.2792 10.2678 H 0 0 0 0 0 0 -2.1282 -0.1104 8.8797 H 0 0 0 0 0 0 -1.3033 -0.6729 10.3129 H 0 0 0 0 0 0 -0.5301 -1.8839 8.2518 H 0 0 0 0 0 0 0.7849 -1.0330 9.0320 H 0 0 0 0 0 0 -0.7171 1.7425 0.7965 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03075213 > 25.9322 > 0.000112988 > 1 > ZINC03075213-1567 $$$$ ZINC03078614 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.1297 -0.2060 1.8502 C 0 0 0 0 0 0 -6.6065 -0.1591 1.6830 C 0 0 0 0 0 0 -6.1784 0.0458 0.2231 C 0 0 0 0 0 0 -4.6943 0.0828 0.0524 C 0 0 0 0 0 0 -3.8645 -0.9303 -0.3718 C 0 0 0 0 0 0 -2.5181 -0.5630 -0.4198 N 0 0 0 0 0 0 -2.3169 0.6949 -0.0223 C 0 0 0 0 0 0 -3.7937 1.5341 0.4187 S 0 0 0 0 0 0 -1.0562 1.3336 0.0196 N 0 0 0 0 0 0 0.1685 0.8091 -0.1501 C 0 0 0 0 0 0 0.4229 -0.3934 -0.2347 O 0 0 0 0 0 0 1.2919 1.8141 -0.0941 C 0 0 0 0 0 0 1.1084 3.1085 -0.6417 C 0 0 0 0 0 0 2.1407 4.0653 -0.5952 C 0 0 0 0 0 0 3.3755 3.7377 -0.0078 C 0 0 0 0 0 0 3.5809 2.4497 0.5187 C 0 0 0 0 0 0 2.5559 1.4851 0.4696 C 0 0 0 0 0 0 2.8264 0.2452 0.9763 O 0 0 0 0 0 0 -4.2581 -2.3193 -0.7664 C 0 0 0 0 0 0 -8.4012 -0.3527 2.8960 H 0 0 0 0 0 0 -8.5930 0.7224 1.5149 H 0 0 0 0 0 0 -8.5655 -1.0250 1.2771 H 0 0 0 0 0 0 -6.1739 -1.0858 2.0627 H 0 0 0 0 0 0 -6.2014 0.6439 2.3003 H 0 0 0 0 0 0 -6.6047 0.9761 -0.1545 H 0 0 0 0 0 0 -6.5999 -0.7461 -0.3969 H 0 0 0 0 0 0 -1.0765 2.3205 0.2098 H 0 0 0 0 0 0 0.1775 3.3799 -1.1176 H 0 0 0 0 0 0 1.9891 5.0495 -1.0156 H 0 0 0 0 0 0 4.1711 4.4675 0.0294 H 0 0 0 0 0 0 4.5352 2.1939 0.9564 H 0 0 0 0 0 0 2.1600 -0.3866 0.7177 H 0 0 0 0 0 0 -4.8167 -2.3174 -1.7020 H 0 0 0 0 0 0 -3.3856 -2.9586 -0.9052 H 0 0 0 0 0 0 -4.8845 -2.7820 -0.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03078614 > 0.860145 > 6.26635e-05 > 1 > ZINC03078614-1568 $$$$ ZINC03084404 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2416 3.3241 -0.4641 C 0 0 0 0 0 0 2.4227 4.0906 -0.3954 C 0 0 0 0 0 0 3.6289 3.4950 0.0193 C 0 0 0 0 0 0 3.6563 2.1298 0.3598 C 0 0 0 0 0 0 2.4766 1.3620 0.2910 C 0 0 0 0 0 0 1.2574 1.9541 -0.1078 C 0 0 0 0 0 0 0.0146 1.1138 -0.1906 C 0 0 0 0 0 0 0.0672 -0.0873 -0.4556 O 0 0 0 0 0 0 -1.1341 1.7335 0.1083 N 0 0 0 0 0 0 -2.3369 1.0372 0.0980 N 0 0 0 0 0 0 -3.5606 1.6756 0.1653 C 0 0 0 0 0 0 -4.7479 1.0581 0.0706 C 0 0 0 0 0 0 -4.9987 -0.4382 -0.1005 C 0 0 0 0 0 0 -6.5475 -0.4873 -0.1004 C 0 0 1 0 0 0 -7.0045 -1.4610 0.0799 H 0 0 0 0 0 0 -6.8522 0.5972 0.9485 C 0 0 0 0 0 0 -6.1203 1.7014 0.1758 C 0 0 2 0 0 0 -6.1654 2.7033 0.6042 H 0 0 0 0 0 0 -6.7666 1.5289 -1.1849 C 0 0 0 0 0 0 -7.0287 0.2280 -1.3481 C 0 0 0 0 0 0 5.0715 4.4360 0.1027 Cl 0 0 0 0 0 0 0.3319 3.7962 -0.8055 H 0 0 0 0 0 0 2.4086 5.1360 -0.6673 H 0 0 0 0 0 0 4.5839 1.6710 0.6698 H 0 0 0 0 0 0 2.5064 0.3113 0.5459 H 0 0 0 0 0 0 -1.1702 2.7003 0.3913 H 0 0 0 0 0 0 -2.2670 0.0463 -0.1157 H 0 0 0 0 0 0 -3.5043 2.7446 0.3147 H 0 0 0 0 0 0 -4.5656 -0.8207 -1.0257 H 0 0 0 0 0 0 -4.5789 -0.9892 0.7421 H 0 0 0 0 0 0 -6.4244 0.3904 1.9319 H 0 0 0 0 0 0 -7.9204 0.7928 1.0647 H 0 0 0 0 0 0 -6.9407 2.3304 -1.8879 H 0 0 0 0 0 0 -7.4594 -0.2583 -2.2115 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03084404 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 65.6164 > 0.000116716 > 1 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > ZINC03084404-1569 $$$$ ZINC03093817 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.2677 1.7474 -0.5678 C 0 0 0 0 0 0 1.2155 3.1150 -0.2377 C 0 0 0 0 0 0 0.0144 3.6851 0.2433 C 0 0 0 0 0 0 -1.1212 2.8622 0.4119 C 0 0 0 0 0 0 -1.0824 1.4871 0.0837 C 0 0 0 0 0 0 0.1244 0.9401 -0.4112 C 0 0 0 0 0 0 -2.2790 0.6367 0.2546 N 0 3 0 0 0 0 -2.1848 -0.5559 -0.0193 O 0 0 0 0 0 0 -3.3125 1.1615 0.6564 O 0 5 0 0 0 0 -0.0597 5.1356 0.6208 C 0 0 0 0 0 0 -0.7850 5.5145 1.5368 O 0 0 0 0 0 0 0.6621 5.9651 -0.1449 N 0 0 0 0 0 0 0.7220 7.4176 -0.0037 C 0 0 0 0 0 0 0.8496 8.0245 -1.4188 C 0 0 0 0 0 0 0.7875 9.5597 -1.5443 C 0 0 0 0 0 0 -0.3046 10.2547 -0.7062 C 0 0 0 0 0 0 0.2082 10.9298 0.5819 C 0 0 0 0 0 0 0.7079 9.9989 1.7050 C 0 0 0 0 0 0 2.0178 9.2516 1.3834 C 0 0 0 0 0 0 1.8571 7.7714 0.9855 C 0 0 0 0 0 0 2.1871 1.3133 -0.9346 H 0 0 0 0 0 0 2.1080 3.7155 -0.3426 H 0 0 0 0 0 0 -2.0337 3.2954 0.7994 H 0 0 0 0 0 0 0.1767 -0.1090 -0.6658 H 0 0 0 0 0 0 1.1783 5.5476 -0.9014 H 0 0 0 0 0 0 -0.2304 7.7366 0.4201 H 0 0 0 0 0 0 1.7689 7.6750 -1.8906 H 0 0 0 0 0 0 0.0367 7.6223 -2.0261 H 0 0 0 0 0 0 0.6014 9.7845 -2.5955 H 0 0 0 0 0 0 1.7617 10.0045 -1.3499 H 0 0 0 0 0 0 -1.1364 9.5827 -0.4938 H 0 0 0 0 0 0 -0.7382 11.0435 -1.3227 H 0 0 0 0 0 0 -0.6084 11.5280 0.9886 H 0 0 0 0 0 0 0.9898 11.6480 0.3302 H 0 0 0 0 0 0 -0.0759 9.3121 2.0263 H 0 0 0 0 0 0 0.8956 10.6287 2.5758 H 0 0 0 0 0 0 2.6467 9.2727 2.2745 H 0 0 0 0 0 0 2.5984 9.7936 0.6393 H 0 0 0 0 0 0 1.6804 7.2137 1.9071 H 0 0 0 0 0 0 2.8103 7.4056 0.6024 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 10 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 8 2 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 25 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03093817 > 19.8749 > 7.03137e-05 > 1 > ZINC03093817-1570 $$$$ ZINC03101851 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.5514 4.2371 -0.9971 C 0 0 0 0 0 0 7.2994 3.6962 0.4222 C 0 0 0 0 0 0 7.2281 4.8619 1.4254 C 0 0 0 0 0 0 8.4906 2.7977 0.8128 C 0 0 0 0 0 0 5.9995 2.9208 0.4487 C 0 0 0 0 0 0 5.8082 1.5964 0.7648 C 0 0 0 0 0 0 4.1346 1.1250 0.6631 S 0 0 0 0 0 0 3.7401 2.7735 0.1853 C 0 0 0 0 0 0 4.8039 3.5721 0.1212 N 0 0 0 0 0 0 2.4654 3.2365 -0.1042 N 0 0 0 0 0 0 1.2193 2.7418 -0.1429 C 0 0 0 0 0 0 0.1628 3.5964 -0.5043 C 0 0 0 0 0 0 -1.1466 3.0841 -0.5469 C 0 0 0 0 0 0 -1.3508 1.7302 -0.2250 C 0 0 0 0 0 0 -2.6425 1.1625 -0.2509 C 0 0 0 0 0 0 -2.8160 -0.1975 0.0767 C 0 0 0 0 0 0 -1.7036 -0.9870 0.4287 C 0 0 0 0 0 0 -0.4197 -0.4120 0.4517 C 0 0 0 0 0 0 -0.2244 0.9463 0.1275 C 0 0 0 0 0 0 1.0307 1.4479 0.1656 N 0 0 0 0 0 0 0.6770 -1.1515 0.7888 O 0 0 0 0 0 0 6.7548 4.9123 -1.3120 H 0 0 0 0 0 0 8.4892 4.7896 -1.0560 H 0 0 0 0 0 0 7.5960 3.4268 -1.7255 H 0 0 0 0 0 0 7.0406 4.5003 2.4370 H 0 0 0 0 0 0 8.1557 5.4342 1.4431 H 0 0 0 0 0 0 6.4231 5.5535 1.1741 H 0 0 0 0 0 0 8.5987 1.9572 0.1263 H 0 0 0 0 0 0 9.4291 3.3525 0.7950 H 0 0 0 0 0 0 8.3728 2.3938 1.8190 H 0 0 0 0 0 0 6.5459 0.8646 1.0520 H 0 0 0 0 0 0 2.5142 4.2095 -0.3487 H 0 0 0 0 0 0 0.3377 4.6342 -0.7486 H 0 0 0 0 0 0 -1.9743 3.7208 -0.8215 H 0 0 0 0 0 0 -3.5002 1.7620 -0.5199 H 0 0 0 0 0 0 -3.8027 -0.6403 0.0592 H 0 0 0 0 0 0 -1.8294 -2.0301 0.6809 H 0 0 0 0 0 0 1.4125 -0.5457 0.7307 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 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 32 1 0 0 0 11 20 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 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 M END > ZINC03101851 > -64.2573 > 0.000155541 > 1 > ZINC03101851-1571 $$$$ ZINC03102059 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0164 1.8987 1.0306 C 0 0 0 0 0 0 3.6779 2.3062 0.4930 C 0 0 0 0 0 0 3.2516 3.5488 0.0519 C 0 0 0 0 0 0 1.5897 3.4496 -0.5133 S 0 0 0 0 0 0 1.5551 1.7504 -0.1027 C 0 0 0 0 0 0 2.7002 1.3116 0.4145 N 0 0 0 0 0 0 0.3971 0.9612 -0.2882 N 0 0 0 0 0 0 0.2399 -0.3647 -0.1546 C 0 0 0 0 0 0 1.1423 -1.1777 0.0361 O 0 0 0 0 0 0 -1.1679 -0.8381 -0.3828 C 0 0 0 0 0 0 -2.2767 -0.0867 0.0758 C 0 0 0 0 0 0 -3.5895 -0.5517 -0.1387 C 0 0 0 0 0 0 -3.8051 -1.7738 -0.8035 C 0 0 0 0 0 0 -2.7076 -2.5362 -1.2463 C 0 0 0 0 0 0 -1.3950 -2.0721 -1.0313 C 0 0 0 0 0 0 4.0197 4.8584 -0.0222 C 0 0 0 0 0 0 5.0128 4.8185 -1.1977 C 0 0 0 0 0 0 3.0835 6.0671 -0.2536 C 0 0 0 0 0 0 4.7737 5.1546 1.2907 C 0 0 0 0 0 0 5.1343 2.2103 2.0680 H 0 0 0 0 0 0 5.1401 0.8153 1.0058 H 0 0 0 0 0 0 5.8339 2.3229 0.4507 H 0 0 0 0 0 0 -0.4301 1.4594 -0.5662 H 0 0 0 0 0 0 -2.1326 0.8413 0.6100 H 0 0 0 0 0 0 -4.4328 0.0242 0.2147 H 0 0 0 0 0 0 -4.8116 -2.1325 -0.9647 H 0 0 0 0 0 0 -2.8704 -3.4802 -1.7464 H 0 0 0 0 0 0 -0.5546 -2.6654 -1.3656 H 0 0 0 0 0 0 4.4962 4.6529 -2.1440 H 0 0 0 0 0 0 5.5674 5.7534 -1.2863 H 0 0 0 0 0 0 5.7441 4.0192 -1.0860 H 0 0 0 0 0 0 2.3359 6.1513 0.5363 H 0 0 0 0 0 0 3.6385 7.0058 -0.2713 H 0 0 0 0 0 0 2.5573 6.0019 -1.2065 H 0 0 0 0 0 0 5.5744 4.4445 1.4840 H 0 0 0 0 0 0 5.2425 6.1390 1.2675 H 0 0 0 0 0 0 4.0986 5.1357 2.1472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03102059 > -8.7304 > 6.36121e-05 > 1 > ZINC03102059-1572 $$$$ ZINC03110836 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.4297 3.7507 -0.9507 C 0 0 0 0 0 0 3.3169 3.7879 0.1397 C 0 0 0 0 0 0 3.2246 2.8136 1.1517 C 0 0 0 0 0 0 2.2455 1.7965 1.0905 C 0 0 0 0 0 0 1.3587 1.7508 -0.0194 C 0 0 0 0 0 0 1.4589 2.7344 -1.0319 C 0 0 0 0 0 0 0.3645 0.6381 -0.1702 C 0 0 0 0 0 0 0.6880 -0.5343 -0.0025 O 0 0 0 0 0 0 -0.8770 1.0222 -0.4828 N 0 0 0 0 0 0 -1.9950 0.1022 -0.6320 C 0 0 0 0 0 0 -3.2706 0.8590 -1.0476 C 0 0 2 0 0 0 -3.0749 1.3530 -2.0015 H 0 0 0 0 0 0 -3.7582 1.9292 -0.0215 C 0 0 0 0 0 0 -5.2396 1.5451 0.1988 C 0 0 1 0 0 0 -5.8854 2.3182 0.6169 H 0 0 0 0 0 0 -5.6062 1.0633 -1.2091 C 0 0 0 0 0 0 -4.5298 -0.0291 -1.2233 C 0 0 2 0 0 0 -4.5425 -0.6829 -2.0963 H 0 0 0 0 0 0 -4.8421 -0.7137 0.0926 C 0 0 0 0 0 0 -5.2631 0.2262 0.9406 C 0 0 0 0 0 0 2.1573 0.8337 2.2027 N 0 3 0 0 0 0 3.1929 0.2754 2.5492 O 0 0 0 0 0 0 1.0786 0.7155 2.7764 O 0 5 0 0 0 0 2.5042 4.4934 -1.7329 H 0 0 0 0 0 0 4.0690 4.5618 0.2007 H 0 0 0 0 0 0 3.9024 2.8454 1.9930 H 0 0 0 0 0 0 0.8060 2.6974 -1.8927 H 0 0 0 0 0 0 -1.0623 2.0091 -0.5611 H 0 0 0 0 0 0 -1.7476 -0.6537 -1.3797 H 0 0 0 0 0 0 -2.1421 -0.4255 0.3122 H 0 0 0 0 0 0 -3.1992 1.9059 0.9156 H 0 0 0 0 0 0 -3.6699 2.9338 -0.4370 H 0 0 0 0 0 0 -5.4823 1.8229 -1.9837 H 0 0 0 0 0 0 -6.6207 0.6631 -1.2714 H 0 0 0 0 0 0 -4.7016 -1.7671 0.2891 H 0 0 0 0 0 0 -5.5411 0.1058 1.9780 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 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 36 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 > ZINC03110836 > 11_R_10_17_13_12 > 14_R_20_13_16_15 > 17_R_11_19_16_18 > 51.9121 > 9.70554e-05 > 1 > 11_R_10_17_13_12 > 14_R_20_13_16_15 > 17_R_11_19_16_18 > 11_R_10_17_13_12 > 14_R_20_13_16_15 > 17_R_11_19_16_18 > ZINC03110836-1573 $$$$ ZINC03124536 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.7169 13.0307 -0.0863 C 0 0 0 0 0 0 -5.9926 11.5485 0.1928 C 0 0 0 0 0 0 -4.7435 10.6736 0.0209 C 0 0 0 0 0 0 -5.0308 9.1926 0.3026 C 0 0 0 0 0 0 -3.8226 8.3883 0.1304 N 0 0 0 0 0 0 -3.7572 7.0430 0.3052 C 0 0 0 0 0 0 -5.0562 6.0918 0.7568 S 0 0 0 0 0 0 -2.4742 6.6493 0.0897 N 0 0 0 0 0 0 -1.8918 5.3565 0.0366 C 0 0 0 0 0 0 -0.5793 5.2987 0.2874 N 0 0 0 0 0 0 -0.1357 3.9846 0.1553 C 0 0 0 0 0 0 1.1775 3.5156 0.3733 C 0 0 0 0 0 0 1.5079 2.1567 0.2008 C 0 0 0 0 0 0 0.5204 1.2368 -0.2002 C 0 0 0 0 0 0 -0.7978 1.6750 -0.4292 C 0 0 0 0 0 0 -1.1174 3.0339 -0.2525 C 0 0 0 0 0 0 -2.6646 3.8426 -0.4778 S 0 0 0 0 0 0 -6.6218 13.6251 0.0439 H 0 0 0 0 0 0 -4.9607 13.4277 0.5918 H 0 0 0 0 0 0 -5.3658 13.1831 -1.1074 H 0 0 0 0 0 0 -6.7808 11.1975 -0.4751 H 0 0 0 0 0 0 -6.3798 11.4396 1.2070 H 0 0 0 0 0 0 -3.9601 11.0291 0.6920 H 0 0 0 0 0 0 -4.3622 10.7863 -0.9951 H 0 0 0 0 0 0 -5.8090 8.8292 -0.3713 H 0 0 0 0 0 0 -5.4056 9.0728 1.3209 H 0 0 0 0 0 0 -2.9925 8.8850 -0.1494 H 0 0 0 0 0 0 -1.7904 7.3811 0.0099 H 0 0 0 0 0 0 1.9338 4.2207 0.6809 H 0 0 0 0 0 0 2.5203 1.8202 0.3766 H 0 0 0 0 0 0 0.7756 0.1934 -0.3318 H 0 0 0 0 0 0 -1.5648 0.9795 -0.7377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 M END > ZINC03124536 > -2.67129 > 9.62517e-05 > 1 > ZINC03124536-1574 $$$$ ZINC03145349 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 6.3958 -0.0869 1.3862 C 0 0 0 0 0 0 5.1195 0.7631 1.3010 C 0 0 0 0 0 0 5.1227 1.8511 2.3880 C 0 0 0 0 0 0 4.9537 1.3570 -0.1163 C 0 0 0 0 0 0 3.6585 2.1256 -0.3336 C 0 0 0 0 0 0 3.6544 3.3902 -0.7927 C 0 0 0 0 0 0 2.5129 1.4156 -0.0132 N 0 0 0 0 0 0 1.2368 1.9625 -0.0698 N 0 0 0 0 0 0 0.1867 1.2923 0.4177 C 0 0 0 0 0 0 0.2883 0.1617 0.8944 O 0 0 0 0 0 0 -1.1480 1.9682 0.2795 C 0 0 0 0 0 0 -1.2722 3.3745 0.3852 C 0 0 0 0 0 0 -2.5364 3.9874 0.2698 C 0 0 0 0 0 0 -3.6854 3.2027 0.0584 C 0 0 0 0 0 0 -3.5729 1.8031 -0.0318 C 0 0 0 0 0 0 -2.3100 1.1885 0.0839 C 0 0 0 0 0 0 -5.4934 4.0851 -0.1070 Br 0 0 0 0 0 0 7.2876 0.5139 1.2042 H 0 0 0 0 0 0 6.4999 -0.5450 2.3704 H 0 0 0 0 0 0 6.3832 -0.8930 0.6518 H 0 0 0 0 0 0 4.2818 0.0946 1.5030 H 0 0 0 0 0 0 5.9363 2.5612 2.2373 H 0 0 0 0 0 0 4.1885 2.4136 2.3924 H 0 0 0 0 0 0 5.2410 1.4159 3.3808 H 0 0 0 0 0 0 4.9933 0.5593 -0.8598 H 0 0 0 0 0 0 5.8023 2.0070 -0.3363 H 0 0 0 0 0 0 4.5819 3.8950 -1.0226 H 0 0 0 0 0 0 2.7471 3.9516 -0.9508 H 0 0 0 0 0 0 2.5626 0.4767 0.3718 H 0 0 0 0 0 0 1.1548 2.8612 -0.5168 H 0 0 0 0 0 0 -0.4061 3.9936 0.5688 H 0 0 0 0 0 0 -2.6314 5.0604 0.3501 H 0 0 0 0 0 0 -4.4576 1.2027 -0.1855 H 0 0 0 0 0 0 -2.2313 0.1115 0.0223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 M END > ZINC03145349 > 0.504835 > 0.000102398 > 1 > ZINC03145349-1575 $$$$ ZINC03151515 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.9222 0.2445 2.3564 C 0 0 0 0 0 0 -2.2270 -0.6202 1.1421 C 0 0 0 0 0 0 -3.4236 -1.3694 1.1197 C 0 0 0 0 0 0 -3.7316 -2.1926 0.0199 C 0 0 0 0 0 0 -2.8437 -2.2774 -1.0682 C 0 0 0 0 0 0 -1.6489 -1.5332 -1.0581 C 0 0 0 0 0 0 -1.3366 -0.6995 0.0380 C 0 0 0 0 0 0 -0.0603 0.0787 -0.0132 C 0 0 0 0 0 0 1.0447 -0.5820 0.2119 N 0 0 0 0 0 0 2.1967 0.1698 0.1612 C 0 0 0 0 0 0 2.3128 1.5071 -0.1044 C 0 0 0 0 0 0 3.6596 1.9909 -0.0766 C 0 0 0 0 0 0 4.5506 0.9867 0.2109 C 0 0 0 0 0 0 3.7575 -0.5493 0.4464 S 0 0 0 0 0 0 6.0313 1.1462 0.3118 C 0 0 0 0 0 0 6.5033 2.4650 -0.3264 C 0 0 0 0 0 0 5.5841 3.6412 0.0595 C 0 0 0 0 0 0 4.1139 3.4019 -0.3470 C 0 0 0 0 0 0 1.0513 2.2383 -0.3859 C 0 0 0 0 0 0 1.0197 3.4406 -0.6669 O 0 0 0 0 0 0 -0.0651 1.4700 -0.3178 N 0 0 0 0 0 0 -1.2859 2.0986 -0.5985 N 0 0 0 0 0 0 -1.9396 1.3015 2.0898 H 0 0 0 0 0 0 -2.6540 0.0889 3.1495 H 0 0 0 0 0 0 -0.9391 0.0053 2.7637 H 0 0 0 0 0 0 -4.1132 -1.3206 1.9503 H 0 0 0 0 0 0 -4.6486 -2.7643 0.0142 H 0 0 0 0 0 0 -3.0775 -2.9149 -1.9088 H 0 0 0 0 0 0 -0.9673 -1.6055 -1.8939 H 0 0 0 0 0 0 6.3143 1.1297 1.3648 H 0 0 0 0 0 0 6.5358 0.3005 -0.1569 H 0 0 0 0 0 0 7.5373 2.6702 -0.0474 H 0 0 0 0 0 0 6.4918 2.3589 -1.4120 H 0 0 0 0 0 0 5.6313 3.7688 1.1418 H 0 0 0 0 0 0 5.9451 4.5745 -0.3735 H 0 0 0 0 0 0 3.9993 3.6137 -1.4106 H 0 0 0 0 0 0 3.4765 4.1193 0.1710 H 0 0 0 0 0 0 -1.0901 3.0939 -0.7152 H 0 0 0 0 0 0 -1.6449 1.7443 -1.4822 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 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 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 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03151515 > 40.9562 > 0.00012557 > 1 > ZINC03151515-1576 $$$$ ZINC03152757 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.4381 3.8404 0.5420 C 0 0 0 0 0 0 -4.0616 3.2294 0.3234 C 0 0 0 0 0 0 -3.9796 1.8372 0.1090 C 0 0 0 0 0 0 -2.7361 1.2052 -0.0688 C 0 0 0 0 0 0 -1.5419 1.9600 -0.0240 C 0 0 0 0 0 0 -1.6267 3.3535 0.1701 C 0 0 0 0 0 0 -2.8694 4.0066 0.3438 C 0 0 0 0 0 0 -2.8666 5.4717 0.5452 N 0 3 0 0 0 0 -1.9087 5.9532 1.1423 O 0 0 0 0 0 0 -3.7808 6.1378 0.0746 O 0 5 0 0 0 0 -0.2430 1.4035 -0.2052 N 0 0 0 0 0 0 0.1559 0.1275 -0.0317 C 0 0 0 0 0 0 -0.5826 -0.7815 0.3339 O 0 0 0 0 0 0 1.6326 -0.1731 -0.3014 C 0 0 0 0 0 0 1.9064 -1.6203 -0.0888 N 0 3 0 0 0 0 2.3260 -2.0066 1.1483 C 0 0 0 0 0 0 2.6437 -3.3516 1.4272 C 0 0 0 0 0 0 2.5263 -4.3052 0.4006 C 0 0 0 0 0 0 2.0916 -3.8937 -0.8732 C 0 0 0 0 0 0 1.7806 -2.5330 -1.1070 C 0 0 0 0 0 0 1.2937 -2.1128 -2.4902 C 0 0 0 0 0 0 -5.7466 4.4126 -0.3339 H 0 0 0 0 0 0 -6.1934 3.0744 0.7208 H 0 0 0 0 0 0 -5.4385 4.5053 1.4066 H 0 0 0 0 0 0 -4.8797 1.2387 0.0824 H 0 0 0 0 0 0 -2.7341 0.1390 -0.2403 H 0 0 0 0 0 0 -0.7283 3.9535 0.1928 H 0 0 0 0 0 0 0.4657 2.0838 -0.4389 H 0 0 0 0 0 0 1.9206 0.1030 -1.3143 H 0 0 0 0 0 0 2.2646 0.3976 0.3797 H 0 0 0 0 0 0 2.3891 -1.2347 1.9015 H 0 0 0 0 0 0 2.9672 -3.6542 2.4166 H 0 0 0 0 0 0 2.7604 -5.3464 0.5901 H 0 0 0 0 0 0 1.9929 -4.6335 -1.6594 H 0 0 0 0 0 0 2.0325 -1.4916 -2.9981 H 0 0 0 0 0 0 1.1176 -2.9843 -3.1227 H 0 0 0 0 0 0 0.3493 -1.5695 -2.4347 H 0 0 0 0 0 0 1 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 11 1 0 0 0 6 7 1 0 0 0 6 27 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 28 1 0 0 0 12 13 2 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 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 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 3 8 1 10 -1 15 1 M END > ZINC03152757 > 48.5973 > 8.38632e-05 > 1 > ZINC03152757-1577 $$$$ ZINC03156920 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9691 -0.7597 -2.8042 C 0 0 0 0 0 0 1.6463 -0.2773 -2.7494 C 0 0 0 0 0 0 1.3902 1.0935 -2.5201 C 0 0 0 0 0 0 2.4830 1.9706 -2.3428 C 0 0 0 0 0 0 3.8047 1.4912 -2.3962 C 0 0 0 0 0 0 4.0492 0.1260 -2.6278 C 0 0 0 0 0 0 4.8363 2.3471 -2.2220 F 0 0 0 0 0 0 0.0050 1.6030 -2.4621 C 0 0 0 0 0 0 -0.7131 1.5684 -1.2368 C 0 0 0 0 0 0 -2.0454 2.0446 -1.2009 C 0 0 0 0 0 0 -1.9769 2.6036 -3.5134 C 0 0 0 0 0 0 -0.6406 2.1305 -3.6151 C 0 0 0 0 0 0 0.0623 2.1811 -4.8945 C 0 0 0 0 0 0 0.6058 2.2269 -5.9118 N 0 0 0 0 0 0 -2.6741 3.1232 -4.5441 N 0 0 0 0 0 0 -2.8903 2.0470 0.0656 C 0 0 0 0 0 0 -2.3335 1.1240 1.1556 C 0 0 0 0 0 0 -0.8241 1.3190 1.3237 C 0 0 0 0 0 0 -0.0647 0.9970 0.0274 C 0 0 0 0 0 0 3.1602 -1.8091 -2.9816 H 0 0 0 0 0 0 0.8282 -0.9712 -2.8850 H 0 0 0 0 0 0 2.3212 3.0232 -2.1610 H 0 0 0 0 0 0 5.0666 -0.2370 -2.6689 H 0 0 0 0 0 0 -2.2718 3.2114 -5.4707 H 0 0 0 0 0 0 -3.6222 3.4609 -4.4606 H 0 0 0 0 0 0 -2.9277 3.0692 0.4457 H 0 0 0 0 0 0 -3.9178 1.7604 -0.1640 H 0 0 0 0 0 0 -2.8518 1.3025 2.0989 H 0 0 0 0 0 0 -2.5301 0.0839 0.8903 H 0 0 0 0 0 0 -0.4453 0.7031 2.1413 H 0 0 0 0 0 0 -0.6316 2.3540 1.6117 H 0 0 0 0 0 0 -0.0024 -0.0860 -0.0904 H 0 0 0 0 0 0 0.9609 1.3560 0.1259 H 0 0 0 0 0 0 -2.6107 2.5381 -2.3224 N 0 3 0 0 0 0 -3.5725 2.8739 -2.2327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 34 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03156920 > 42.1047 > 0.000174692 > 1 > ZINC03156920-1578 $$$$ ZINC03157856 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0882 0.9611 -0.2692 C 0 0 0 0 0 0 -1.1909 1.5139 -0.0669 C 0 0 0 0 0 0 -1.3374 2.8986 0.1450 C 0 0 0 0 0 0 -0.2107 3.7442 0.1565 C 0 0 0 0 0 0 1.0811 3.1819 -0.0456 C 0 0 0 0 0 0 1.2253 1.7924 -0.2587 C 0 0 0 0 0 0 2.3176 4.0076 -0.0410 C 0 0 0 0 0 0 2.2852 5.2733 -0.2512 N 0 0 0 0 0 0 3.4898 5.8922 -0.1380 N 0 0 1 0 0 0 4.6800 5.0314 -0.0548 C 0 0 0 0 0 0 3.9536 3.4018 0.2427 S 0 0 0 0 0 0 5.5487 5.3722 1.1839 C 0 0 0 0 0 0 6.7318 6.3455 1.0223 C 0 0 0 0 0 0 6.3974 7.8287 0.7861 C 0 0 0 0 0 0 5.7935 8.2028 -0.5795 C 0 0 0 0 0 0 6.3634 7.4413 -1.7908 C 0 0 0 0 0 0 5.5083 6.2519 -2.2718 C 0 0 0 0 0 0 5.4667 4.9745 -1.3954 C 0 0 0 0 0 0 -0.4138 5.0779 0.3710 O 0 0 0 0 0 0 0.1976 -0.1014 -0.4326 H 0 0 0 0 0 0 -2.0633 0.8768 -0.0739 H 0 0 0 0 0 0 -2.3210 3.3176 0.3004 H 0 0 0 0 0 0 2.1978 1.3512 -0.4190 H 0 0 0 0 0 0 3.5995 6.7807 -0.6158 H 0 0 0 0 0 0 4.9086 5.7006 2.0042 H 0 0 0 0 0 0 5.9945 4.4421 1.5399 H 0 0 0 0 0 0 7.4342 5.9782 0.2766 H 0 0 0 0 0 0 7.2960 6.3015 1.9548 H 0 0 0 0 0 0 7.3283 8.3872 0.8968 H 0 0 0 0 0 0 5.7474 8.1934 1.5828 H 0 0 0 0 0 0 5.9858 9.2668 -0.7273 H 0 0 0 0 0 0 4.7086 8.1375 -0.5565 H 0 0 0 0 0 0 7.4004 7.1463 -1.6294 H 0 0 0 0 0 0 6.4077 8.1473 -2.6216 H 0 0 0 0 0 0 5.9100 5.9506 -3.2402 H 0 0 0 0 0 0 4.4958 6.5890 -2.4954 H 0 0 0 0 0 0 6.4717 4.5850 -1.2336 H 0 0 0 0 0 0 4.9889 4.2218 -2.0244 H 0 0 0 0 0 0 0.4170 5.5365 0.2779 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 11 1 0 0 0 7 8 2 0 0 0 8 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 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03157856 > 39.5018 > 6.52194e-05 > 1 > 9_R_8_10_24 > 9_R_8_10_24 > ZINC03157856-1579 $$$$ ZINC03158100 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.5836 8.5785 2.9734 C 0 0 0 0 0 0 -4.3271 9.5497 3.6742 C 0 0 0 0 0 0 -4.8561 10.6623 2.9931 C 0 0 0 0 0 0 -4.6365 10.8079 1.6107 C 0 0 0 0 0 0 -3.8929 9.8382 0.9087 C 0 0 0 0 0 0 -3.3719 8.7093 1.5798 C 0 0 0 0 0 0 -2.5676 7.6958 0.8160 C 0 0 0 0 0 0 -1.8972 8.0147 -0.1661 O 0 0 0 0 0 0 -2.6820 6.4260 1.2252 N 0 0 0 0 0 0 -2.0096 5.4066 0.5617 N 0 0 0 0 0 0 -1.8453 4.1509 1.1148 C 0 0 0 0 0 0 -1.1135 3.1631 0.5760 C 0 0 0 0 0 0 -0.9370 1.7693 1.1347 C 0 0 0 0 0 0 -0.0429 1.1217 0.0562 C 0 0 2 0 0 0 -0.0527 0.0311 0.0713 H 0 0 0 0 0 0 1.3709 1.7338 0.1325 C 0 0 0 0 0 0 1.1559 3.1634 -0.4122 C 0 0 0 0 0 0 -0.3499 3.1864 -0.7332 C 0 0 1 0 0 0 -0.6561 3.9734 -1.4231 H 0 0 0 0 0 0 -0.5730 1.7608 -1.2291 C 0 0 0 0 0 0 -5.7656 11.8479 3.8536 Cl 0 0 0 0 0 0 -3.1686 7.7441 3.5198 H 0 0 0 0 0 0 -4.4878 9.4480 4.7377 H 0 0 0 0 0 0 -5.0354 11.6662 1.0900 H 0 0 0 0 0 0 -3.7207 9.9606 -0.1519 H 0 0 0 0 0 0 -3.2856 6.1541 1.9854 H 0 0 0 0 0 0 -1.4755 5.6975 -0.2523 H 0 0 0 0 0 0 -2.3716 3.9990 2.0467 H 0 0 0 0 0 0 -1.9048 1.2712 1.2037 H 0 0 0 0 0 0 -0.4741 1.7795 2.1221 H 0 0 0 0 0 0 1.7697 1.7303 1.1478 H 0 0 0 0 0 0 2.0681 1.1832 -0.5008 H 0 0 0 0 0 0 1.4305 3.9302 0.3139 H 0 0 0 0 0 0 1.7500 3.3269 -1.3123 H 0 0 0 0 0 0 0.0150 1.5115 -2.1144 H 0 0 0 0 0 0 -1.6227 1.5314 -1.4232 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 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 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 18 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 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03158100 > 14_R_13_20_16_15 > 18_S_12_20_17_19 > 57.0837 > 7.04549e-05 > 1 > 14_R_13_20_16_15 > 18_S_12_20_17_19 > 14_R_13_20_16_15 > 18_S_12_20_17_19 > ZINC03158100-1580 $$$$ ZINC03164452 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4360 -1.5416 0.0917 C 0 0 0 0 0 0 1.6080 -0.2957 0.0656 C 0 0 0 0 0 0 0.2447 -0.1016 0.0230 C 0 0 0 0 0 0 -0.0077 1.3157 0.0151 C 0 0 0 0 0 0 -1.1575 2.1441 -0.0208 C 0 0 0 0 0 0 -1.0442 3.5497 -0.0174 C 0 0 0 0 0 0 0.2228 4.1617 0.0222 C 0 0 0 0 0 0 1.3821 3.3661 0.0584 C 0 0 0 0 0 0 1.2611 1.9664 0.0547 C 0 0 0 0 0 0 2.2040 0.9568 0.0842 N 0 0 0 0 0 0 3.2031 1.1033 0.1155 H 0 0 0 0 0 0 -0.8185 -1.1162 -0.0101 C 0 0 0 0 0 0 -0.5587 -2.3802 -0.0037 N 0 0 0 0 0 0 -1.7821 -3.0087 -0.0417 N 0 0 0 0 0 0 -1.8581 -4.3587 -0.0531 C 0 0 0 0 0 0 -0.6268 -6.5614 -0.0673 C 0 0 0 0 0 0 -1.1846 -7.1311 -1.3780 C 0 0 0 0 0 0 -2.7196 -7.1678 -1.4277 C 0 0 0 0 0 0 -3.3904 -5.7844 -1.4189 C 0 0 0 0 0 0 -3.2142 -5.0081 -0.1037 C 0 0 0 0 0 0 2.2575 -2.1447 -0.7988 H 0 0 0 0 0 0 3.5018 -1.3131 0.1265 H 0 0 0 0 0 0 2.2000 -2.1460 0.9677 H 0 0 0 0 0 0 -2.1418 1.7055 -0.0515 H 0 0 0 0 0 0 -1.9325 4.1667 -0.0451 H 0 0 0 0 0 0 0.3041 5.2407 0.0247 H 0 0 0 0 0 0 2.3548 3.8346 0.0887 H 0 0 0 0 0 0 -1.8392 -0.7245 -0.0407 H 0 0 0 0 0 0 -2.6187 -2.4366 -0.0672 H 0 0 0 0 0 0 0.4279 -6.8267 0.0218 H 0 0 0 0 0 0 -1.1301 -6.9975 0.7968 H 0 0 0 0 0 0 -0.7988 -6.5692 -2.2303 H 0 0 0 0 0 0 -0.8060 -8.1471 -1.5039 H 0 0 0 0 0 0 -3.0190 -7.6886 -2.3392 H 0 0 0 0 0 0 -3.1045 -7.7755 -0.6070 H 0 0 0 0 0 0 -3.0366 -5.1840 -2.2581 H 0 0 0 0 0 0 -4.4584 -5.9321 -1.5888 H 0 0 0 0 0 0 -3.3508 -5.6597 0.7610 H 0 0 0 0 0 0 -3.9881 -4.2421 -0.0316 H 0 0 0 0 0 0 -0.7266 -5.0964 -0.0327 N 0 3 0 0 0 0 0.1481 -4.5843 -0.0237 H 0 0 0 0 0 0 1 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 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 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 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 40 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03164452 > 57.1731 > 4.41326e-05 > 1 > ZINC03164452-1581 $$$$ ZINC03165963 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3362 4.8725 3.4909 C 0 0 0 0 0 0 -2.3342 4.7524 2.3852 C 0 0 0 0 0 0 -2.2612 4.0371 1.2129 C 0 0 0 0 0 0 -3.4964 4.2802 0.5072 C 0 0 0 0 0 0 -4.0428 3.8591 -0.7294 C 0 0 0 0 0 0 -5.3228 4.2788 -1.1471 C 0 0 0 0 0 0 -6.0904 5.1347 -0.3349 C 0 0 0 0 0 0 -5.5748 5.5742 0.8981 C 0 0 0 0 0 0 -4.2974 5.1497 1.3035 C 0 0 0 0 0 0 -3.5512 5.4107 2.4321 N 0 0 0 0 0 0 -3.8365 6.0072 3.1940 H 0 0 0 0 0 0 -1.1108 3.1674 0.7761 C 0 0 1 0 0 0 -0.2986 3.2825 1.4948 H 0 0 0 0 0 0 -1.5087 1.6781 0.8257 C 0 0 0 0 0 0 -0.3589 0.7373 0.6602 N 0 3 0 0 0 0 0.5171 0.7556 1.5177 O 0 0 0 0 0 0 -0.3776 -0.0175 -0.3054 O 0 5 0 0 0 0 -0.5330 3.6565 -0.5539 C 0 0 0 0 0 0 -0.6948 2.9473 -1.7667 C 0 0 0 0 0 0 -0.1455 3.4426 -2.9654 C 0 0 0 0 0 0 0.5750 4.6616 -2.9779 C 0 0 0 0 0 0 0.7292 5.3668 -1.7696 C 0 0 0 0 0 0 0.1828 4.8720 -0.5707 C 0 0 0 0 0 0 1.1436 5.2177 -4.1028 O 0 0 0 0 0 0 1.0158 4.5187 -5.3320 C 0 0 0 0 0 0 -0.4100 5.3191 3.1277 H 0 0 0 0 0 0 -1.7092 5.4949 4.3045 H 0 0 0 0 0 0 -1.0959 3.8926 3.9047 H 0 0 0 0 0 0 -3.4640 3.2147 -1.3716 H 0 0 0 0 0 0 -5.7148 3.9470 -2.0987 H 0 0 0 0 0 0 -7.0702 5.4561 -0.6605 H 0 0 0 0 0 0 -6.1574 6.2334 1.5231 H 0 0 0 0 0 0 -2.2606 1.4180 0.0814 H 0 0 0 0 0 0 -1.9170 1.4251 1.8040 H 0 0 0 0 0 0 -1.2371 2.0154 -1.8075 H 0 0 0 0 0 0 -0.2915 2.8649 -3.8650 H 0 0 0 0 0 0 1.2733 6.2999 -1.7654 H 0 0 0 0 0 0 0.3107 5.4370 0.3412 H 0 0 0 0 0 0 -0.0301 4.4124 -5.6230 H 0 0 0 0 0 0 1.5210 5.0791 -6.1185 H 0 0 0 0 0 0 1.4796 3.5328 -5.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 23 2 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 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03165963 > 12_S_14_3_18_13 > 8.52314 > 6.95178e-05 > 1 > 12_S_14_3_18_13 > 12_S_14_3_18_13 > ZINC03165963-1582 $$$$ ZINC03166448 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.6128 1.8140 -2.5204 C 0 0 0 0 0 0 -5.7663 2.4215 -1.3663 C 0 0 0 0 0 0 -5.8615 3.9755 -1.2246 C 0 0 2 0 0 0 -6.8390 4.3900 -0.9753 H 0 0 0 0 0 0 -5.2504 4.4194 -2.5822 C 0 0 0 0 0 0 -4.1228 3.3622 -2.8372 C 0 0 0 0 0 0 -4.2087 2.4448 -1.5862 C 0 0 1 0 0 0 -3.8059 3.3150 -0.4388 C 0 0 0 0 0 0 -4.7704 4.2073 -0.2230 C 0 0 0 0 0 0 -4.3197 4.9950 0.8667 C 0 0 0 0 0 0 -3.1028 4.5850 1.2458 N 0 0 0 0 0 0 -2.7470 3.5657 0.4048 N 0 0 0 0 0 0 -1.4819 2.9495 0.5019 C 0 0 0 0 0 0 -0.7010 2.7397 -0.6537 C 0 0 0 0 0 0 0.5636 2.1268 -0.5518 C 0 0 0 0 0 0 1.0543 1.7297 0.7077 C 0 0 0 0 0 0 0.2835 1.9516 1.8658 C 0 0 0 0 0 0 -0.9811 2.5645 1.7632 C 0 0 0 0 0 0 -4.9833 6.1455 1.5714 C 0 0 0 0 0 0 -6.2732 6.4383 1.0675 O 0 0 0 0 0 0 -3.5333 1.0697 -1.7025 C 0 0 0 0 0 0 -6.2120 1.6747 -0.0770 C 0 0 0 0 0 0 -6.4514 0.7384 -2.5934 H 0 0 0 0 0 0 -7.6759 1.9660 -2.3329 H 0 0 0 0 0 0 -6.4143 2.2220 -3.5086 H 0 0 0 0 0 0 -4.8535 5.4342 -2.5259 H 0 0 0 0 0 0 -5.9934 4.4137 -3.3795 H 0 0 0 0 0 0 -3.1424 3.8328 -2.9210 H 0 0 0 0 0 0 -4.2919 2.8117 -3.7623 H 0 0 0 0 0 0 -1.0694 3.0585 -1.6173 H 0 0 0 0 0 0 1.1591 1.9672 -1.4389 H 0 0 0 0 0 0 2.0254 1.2623 0.7869 H 0 0 0 0 0 0 0.6614 1.6563 2.8337 H 0 0 0 0 0 0 -1.5736 2.7428 2.6491 H 0 0 0 0 0 0 -5.0669 5.9270 2.6364 H 0 0 0 0 0 0 -4.3638 7.0385 1.4829 H 0 0 0 0 0 0 -6.6203 7.1663 1.5569 H 0 0 0 0 0 0 -3.6363 0.5020 -0.7778 H 0 0 0 0 0 0 -3.9765 0.4822 -2.5058 H 0 0 0 0 0 0 -2.4711 1.1587 -1.9190 H 0 0 0 0 0 0 -5.6790 1.9826 0.8226 H 0 0 0 0 0 0 -7.2716 1.8410 0.1179 H 0 0 0 0 0 0 -6.0643 0.5993 -0.1743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 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 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC03166448 > 3_S_9_2_5_4 > 7_R_8_2_6_21 > 83.4348 > 8.14783e-05 > 1 > 3_S_9_2_5_4 > 7_R_8_2_6_21 > 3_S_9_2_5_4 > 7_R_8_2_6_21 > ZINC03166448-1583 $$$$ ZINC03166450 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.3759 -1.9290 2.2316 C 0 0 0 0 0 0 0.1074 -2.2762 0.7397 C 0 0 0 0 0 0 1.3153 -1.9215 -0.1872 C 0 0 1 0 0 0 2.2728 -2.3873 0.0490 H 0 0 0 0 0 0 0.7101 -2.2565 -1.5782 C 0 0 0 0 0 0 -0.7885 -1.8221 -1.4377 C 0 0 0 0 0 0 -0.8627 -1.2727 0.0138 C 0 0 2 0 0 0 -0.0024 -0.0496 0.0100 C 0 0 0 0 0 0 1.2699 -0.4254 -0.1035 C 0 0 0 0 0 0 2.0206 0.7778 -0.1059 C 0 0 0 0 0 0 1.1911 1.8262 -0.0312 N 0 0 0 0 0 0 -0.0820 1.3248 -0.0083 N 0 0 0 0 0 0 -1.2021 2.1820 0.0082 C 0 0 0 0 0 0 -2.2808 1.9618 -0.8734 C 0 0 0 0 0 0 -3.3963 2.8225 -0.8559 C 0 0 0 0 0 0 -3.4319 3.9111 0.0378 C 0 0 0 0 0 0 -2.3494 4.1428 0.9091 C 0 0 0 0 0 0 -1.2343 3.2817 0.8911 C 0 0 0 0 0 0 3.5060 0.9938 -0.1921 C 0 0 0 0 0 0 4.2428 -0.2139 -0.2403 O 0 0 0 0 0 0 -2.2675 -1.1477 0.6235 C 0 0 0 0 0 0 -0.3159 -3.7722 0.7236 C 0 0 0 0 0 0 -0.5068 -2.1140 2.8436 H 0 0 0 0 0 0 1.1830 -2.5432 2.6311 H 0 0 0 0 0 0 0.6621 -0.8912 2.4028 H 0 0 0 0 0 0 1.2201 -1.7122 -2.3745 H 0 0 0 0 0 0 0.8000 -3.3173 -1.8117 H 0 0 0 0 0 0 -1.4651 -2.6618 -1.5939 H 0 0 0 0 0 0 -1.0553 -1.0576 -2.1684 H 0 0 0 0 0 0 -2.2470 1.1374 -1.5698 H 0 0 0 0 0 0 -4.2210 2.6510 -1.5321 H 0 0 0 0 0 0 -4.2858 4.5732 0.0497 H 0 0 0 0 0 0 -2.3703 4.9820 1.5889 H 0 0 0 0 0 0 -0.3986 3.4587 1.5528 H 0 0 0 0 0 0 3.7419 1.5815 -1.0798 H 0 0 0 0 0 0 3.8448 1.5743 0.6665 H 0 0 0 0 0 0 5.1591 0.0043 -0.2938 H 0 0 0 0 0 0 -2.9053 -0.4909 0.0365 H 0 0 0 0 0 0 -2.7618 -2.1175 0.6704 H 0 0 0 0 0 0 -2.2219 -0.7470 1.6361 H 0 0 0 0 0 0 -0.5551 -4.1783 -0.2563 H 0 0 0 0 0 0 0.4802 -4.3969 1.1293 H 0 0 0 0 0 0 -1.1964 -3.9315 1.3462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 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 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC03166450 > 3_R_9_2_5_4 > 7_S_8_2_6_21 > 83.4348 > 7.35584e-05 > 1 > 3_R_9_2_5_4 > 7_S_8_2_6_21 > 3_R_9_2_5_4 > 7_S_8_2_6_21 > ZINC03166450-1584 $$$$ ZINC03178797 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3203 3.3068 0.1404 C 0 0 0 0 0 0 -3.5162 1.9132 0.1386 C 0 0 0 0 0 0 -2.4051 1.0522 0.0958 C 0 0 0 0 0 0 -1.1095 1.5939 0.0551 C 0 0 0 0 0 0 -0.8748 3.0033 0.0553 C 0 0 0 0 0 0 -2.0166 3.8426 0.0993 C 0 0 0 0 0 0 0.5564 3.1861 0.0076 C 0 0 0 0 0 0 1.1447 1.9482 -0.0190 C 0 0 0 0 0 0 0.1368 0.9973 0.0096 N 0 0 0 0 0 0 0.3023 -0.0003 -0.0015 H 0 0 0 0 0 0 1.3039 4.4488 -0.0112 C 0 0 0 0 0 0 0.7015 5.5892 0.0090 N 0 0 0 0 0 0 1.6978 6.5376 -0.0180 N 0 0 0 0 0 0 1.3883 7.8541 -0.0154 C 0 0 0 0 0 0 -0.4164 9.6187 -0.0123 C 0 0 0 0 0 0 -0.0412 10.3374 -1.3146 C 0 0 0 0 0 0 1.4208 10.8075 -1.3576 C 0 0 0 0 0 0 2.4556 9.6704 -1.3601 C 0 0 0 0 0 0 2.5048 8.8616 -0.0536 C 0 0 0 0 0 0 -4.1788 3.9639 0.1738 H 0 0 0 0 0 0 -4.5179 1.5054 0.1702 H 0 0 0 0 0 0 -2.5540 -0.0175 0.0946 H 0 0 0 0 0 0 -1.8941 4.9121 0.1022 H 0 0 0 0 0 0 2.1868 1.6583 -0.0559 H 0 0 0 0 0 0 2.3933 4.3550 -0.0436 H 0 0 0 0 0 0 2.6620 6.2261 -0.0462 H 0 0 0 0 0 0 -1.5032 9.5731 0.0747 H 0 0 0 0 0 0 -0.0587 10.1699 0.8585 H 0 0 0 0 0 0 -0.2514 9.6987 -2.1743 H 0 0 0 0 0 0 -0.6917 11.2060 -1.4316 H 0 0 0 0 0 0 1.5615 11.4018 -2.2624 H 0 0 0 0 0 0 1.6170 11.4902 -0.5290 H 0 0 0 0 0 0 2.2868 9.0037 -2.2068 H 0 0 0 0 0 0 3.4383 10.1160 -1.5242 H 0 0 0 0 0 0 2.4500 9.5158 0.8182 H 0 0 0 0 0 0 3.4640 8.3456 0.0143 H 0 0 0 0 0 0 0.0943 8.2416 0.0077 N 0 3 0 0 0 0 -0.6010 7.5040 0.0072 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 9 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 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 37 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 37 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03178797 > 58.1321 > 9.24943e-05 > 1 > ZINC03178797-1585 $$$$ ZINC03182193 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3715 7.3381 1.3564 C 0 0 0 0 0 0 -0.5089 5.8244 1.3526 C 0 0 0 0 0 0 -1.7928 5.2524 1.4526 C 0 0 0 0 0 0 -1.9633 3.8566 1.4512 C 0 0 0 0 0 0 -0.8370 3.0044 1.3537 C 0 0 0 0 0 0 0.4479 3.5821 1.2562 C 0 0 0 0 0 0 0.6261 4.9862 1.2446 C 0 0 0 0 0 0 1.9044 5.6044 1.1617 N 0 0 0 0 0 0 3.0909 5.1065 0.7792 C 0 0 0 0 0 0 3.2964 3.9494 0.4158 O 0 0 0 0 0 0 4.1934 6.0877 0.8108 C 0 0 0 0 0 0 5.5179 5.9476 0.4976 C 0 0 0 0 0 0 6.1250 7.2174 0.7081 C 0 0 0 0 0 0 5.1261 8.0452 1.1354 C 0 0 0 0 0 0 3.9424 7.3745 1.2035 O 0 0 0 0 0 0 -0.9659 1.4806 1.3536 C 0 0 0 0 0 0 -0.4434 0.8710 0.0428 C 0 0 0 0 0 0 -0.2771 0.8579 2.5783 C 0 0 0 0 0 0 -3.2324 3.3666 1.5492 O 0 0 0 0 0 0 0.2080 7.6671 2.2193 H 0 0 0 0 0 0 0.1257 7.6792 0.4478 H 0 0 0 0 0 0 -1.3460 7.8251 1.4040 H 0 0 0 0 0 0 -2.6649 5.8850 1.5309 H 0 0 0 0 0 0 1.2972 2.9201 1.1979 H 0 0 0 0 0 0 1.9378 6.5888 1.3734 H 0 0 0 0 0 0 5.9816 5.0323 0.1579 H 0 0 0 0 0 0 7.1609 7.4896 0.5647 H 0 0 0 0 0 0 5.0866 9.0873 1.4202 H 0 0 0 0 0 0 -2.0179 1.2096 1.4202 H 0 0 0 0 0 0 -0.5895 -0.2092 0.0245 H 0 0 0 0 0 0 0.6214 1.0598 -0.0975 H 0 0 0 0 0 0 -0.9676 1.2885 -0.8176 H 0 0 0 0 0 0 -0.6850 1.2650 3.5042 H 0 0 0 0 0 0 -0.4196 -0.2228 2.6033 H 0 0 0 0 0 0 0.7967 1.0468 2.5795 H 0 0 0 0 0 0 -3.2685 2.4243 1.5288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03182193 > 1.17437 > 0.000199264 > 1 > ZINC03182193-1586 $$$$ ZINC03182484 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3145 6.5135 -7.5738 C 0 0 0 0 0 0 3.4763 5.6034 -8.2456 C 0 0 0 0 0 0 2.6406 4.7417 -7.5102 C 0 0 0 0 0 0 2.6514 4.7985 -6.1040 C 0 0 0 0 0 0 3.4908 5.7120 -5.3996 C 0 0 0 0 0 0 4.3175 6.5622 -6.1657 C 0 0 0 0 0 0 3.4085 5.6664 -4.0109 N 0 0 0 0 0 0 2.5195 4.7427 -3.6478 C 0 0 0 0 0 0 1.7199 3.8483 -4.9515 S 0 0 0 0 0 0 2.2414 4.4973 -2.3125 N 0 0 0 0 0 0 1.8153 3.2086 -1.9405 N 0 0 0 0 0 0 0.5785 2.9669 -1.3619 C 0 0 0 0 0 0 -0.3173 3.9327 -1.0812 C 0 0 0 0 0 0 -1.6713 3.7090 -0.4385 C 0 0 0 0 0 0 -1.5735 3.0923 0.9665 C 0 0 0 0 0 0 -1.2647 1.5858 0.9663 C 0 0 0 0 0 0 0.1298 1.2175 0.4319 C 0 0 0 0 0 0 0.3146 1.5001 -1.0680 C 0 0 0 0 0 0 4.9561 7.1759 -8.1385 H 0 0 0 0 0 0 3.4750 5.5683 -9.3273 H 0 0 0 0 0 0 1.9921 4.0402 -8.0147 H 0 0 0 0 0 0 4.9591 7.2597 -5.6498 H 0 0 0 0 0 0 2.7820 5.0297 -1.6442 H 0 0 0 0 0 0 2.4254 2.4282 -2.1513 H 0 0 0 0 0 0 -0.0851 4.9616 -1.3145 H 0 0 0 0 0 0 -2.1657 4.6786 -0.3734 H 0 0 0 0 0 0 -2.2890 3.0936 -1.0935 H 0 0 0 0 0 0 -0.8346 3.6300 1.5625 H 0 0 0 0 0 0 -2.5285 3.2408 1.4719 H 0 0 0 0 0 0 -2.0298 1.0528 0.4003 H 0 0 0 0 0 0 -1.3468 1.2198 1.9905 H 0 0 0 0 0 0 0.2818 0.1507 0.5995 H 0 0 0 0 0 0 0.9051 1.7236 1.0089 H 0 0 0 0 0 0 1.1448 0.8971 -1.4380 H 0 0 0 0 0 0 -0.5618 1.1737 -1.6295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03182484 > -1.74792 > 0.000125345 > 1 > ZINC03182484-1587 $$$$ ZINC03185136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9224 -3.5845 8.8053 C 0 0 0 0 0 0 1.3668 -2.1694 9.2128 C 0 0 0 0 0 0 2.2967 -2.2347 10.4342 C 0 0 0 0 0 0 2.0410 -1.4053 8.0542 C 0 0 0 0 0 0 1.0997 -1.0659 6.8895 C 0 0 0 0 0 0 1.8222 -0.2904 5.9441 O 0 0 0 0 0 0 1.1629 0.1451 4.8154 C 0 0 0 0 0 0 1.8992 0.9295 3.9092 C 0 0 0 0 0 0 1.3109 1.4198 2.7278 C 0 0 0 0 0 0 -0.0421 1.1375 2.4194 C 0 0 0 0 0 0 -0.7783 0.3441 3.3337 C 0 0 0 0 0 0 -0.1889 -0.1452 4.5151 C 0 0 0 0 0 0 -0.7078 1.6529 1.1239 C 0 0 1 0 0 0 -1.3237 0.4907 0.3036 C 0 0 0 0 0 0 -2.8128 0.8009 0.3124 C 0 0 0 0 0 0 -3.6606 0.1009 -0.2309 O 0 0 0 0 0 0 -3.0567 1.9166 0.9813 N 0 0 0 0 0 0 -1.9597 2.4844 1.4621 C 0 0 0 0 0 0 -1.9390 3.5467 2.0777 O 0 0 0 0 0 0 0.2261 2.5151 0.2410 C 0 0 0 0 0 0 1.7657 -4.1811 8.4552 H 0 0 0 0 0 0 0.4729 -4.1120 9.6473 H 0 0 0 0 0 0 0.1771 -3.5625 8.0105 H 0 0 0 0 0 0 0.4782 -1.6116 9.5133 H 0 0 0 0 0 0 2.5780 -1.2363 10.7713 H 0 0 0 0 0 0 1.8130 -2.7358 11.2734 H 0 0 0 0 0 0 3.2145 -2.7785 10.2074 H 0 0 0 0 0 0 2.8937 -1.9723 7.6787 H 0 0 0 0 0 0 2.4495 -0.4687 8.4362 H 0 0 0 0 0 0 0.2408 -0.5038 7.2597 H 0 0 0 0 0 0 0.7370 -1.9795 6.4174 H 0 0 0 0 0 0 2.9320 1.1588 4.1268 H 0 0 0 0 0 0 1.9287 2.0164 2.0749 H 0 0 0 0 0 0 -1.8125 0.1000 3.1408 H 0 0 0 0 0 0 -0.7978 -0.7425 5.1759 H 0 0 0 0 0 0 -0.9672 0.4695 -0.7263 H 0 0 0 0 0 0 -1.1407 -0.4918 0.7391 H 0 0 0 0 0 0 -3.9753 2.3065 1.0979 H 0 0 0 0 0 0 1.0873 1.9440 -0.1062 H 0 0 0 0 0 0 0.5921 3.3893 0.7820 H 0 0 0 0 0 0 -0.2922 2.8869 -0.6441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03185136 > 13_R_18_10_14_20 > -2.04756 > 8.66462e-05 > 1 > 13_R_18_10_14_20 > 13_R_18_10_14_20 > ZINC03185136-1588 $$$$ ZINC03185350 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4873 2.4733 0.0364 C 0 0 0 0 0 0 -2.4182 1.3801 0.0233 C 0 0 0 0 0 0 -1.1431 2.0058 0.0142 O 0 0 0 0 0 0 -0.0215 1.2082 0.0016 C 0 0 0 0 0 0 -0.0455 -0.2086 -0.0029 C 0 0 0 0 0 0 1.1574 -0.9420 -0.0160 C 0 0 0 0 0 0 2.4100 -0.2959 -0.0249 C 0 0 0 0 0 0 2.4173 1.1265 -0.0202 C 0 0 0 0 0 0 1.2218 1.8675 -0.0072 C 0 0 0 0 0 0 4.0790 1.7035 -0.0330 S 0 0 0 0 0 0 4.6300 0.0144 -0.0434 C 0 0 0 0 0 0 3.6561 -0.9089 -0.0379 N 0 0 0 0 0 0 6.0617 -0.3116 -0.0572 C 0 0 0 0 0 0 7.0535 0.6978 -0.0616 C 0 0 0 0 0 0 8.4214 0.3610 -0.0748 C 0 0 0 0 0 0 8.8165 -0.9898 -0.0838 C 0 0 0 0 0 0 7.8402 -2.0032 -0.0796 C 0 0 0 0 0 0 6.4732 -1.6645 -0.0663 C 0 0 0 0 0 0 10.1166 -1.3093 -0.0964 N 0 0 0 0 0 0 -3.3869 3.1053 0.9190 H 0 0 0 0 0 0 -3.4025 3.1111 -0.8436 H 0 0 0 0 0 0 -4.4881 2.0417 0.0438 H 0 0 0 0 0 0 -2.5433 0.7555 -0.8626 H 0 0 0 0 0 0 -2.5276 0.7496 0.9072 H 0 0 0 0 0 0 -0.9751 -0.7570 0.0035 H 0 0 0 0 0 0 1.1345 -2.0202 -0.0193 H 0 0 0 0 0 0 1.2553 2.9462 -0.0039 H 0 0 0 0 0 0 6.7853 1.7428 -0.0549 H 0 0 0 0 0 0 9.1593 1.1496 -0.0780 H 0 0 0 0 0 0 8.1255 -3.0449 -0.0864 H 0 0 0 0 0 0 5.7363 -2.4543 -0.0632 H 0 0 0 0 0 0 10.4264 -2.2703 -0.1026 H 0 0 0 0 0 0 10.8382 -0.6034 -0.0993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03185350 > -9.97413 > 0.000121161 > 1 > ZINC03185350-1589 $$$$ ZINC03188821 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4136 2.0138 0.5093 C 0 0 0 0 0 0 0.0303 1.5772 -0.0121 C 0 0 0 0 0 0 -0.2343 2.3336 -1.3321 C 0 0 0 0 0 0 -1.0550 2.0016 0.9967 C 0 0 0 0 0 0 0.0033 0.0475 -0.1816 C 0 0 0 0 0 0 -0.2415 -0.5737 -1.4313 C 0 0 0 0 0 0 -0.2657 -1.9769 -1.5477 C 0 0 0 0 0 0 -0.0555 -2.7903 -0.4172 C 0 0 0 0 0 0 0.2050 -2.1848 0.8274 C 0 0 0 0 0 0 0.2287 -0.7820 0.9424 C 0 0 0 0 0 0 -0.0638 -4.1787 -0.5377 N 0 0 0 0 0 0 -1.1454 -4.8383 -0.3693 C 0 0 0 0 0 0 -1.2535 -6.2953 -0.4745 C 0 0 0 0 0 0 -0.2797 -7.2688 -0.7633 C 0 0 0 0 0 0 -0.6818 -8.6241 -0.7982 C 0 0 0 0 0 0 -2.0298 -8.9835 -0.5480 C 0 0 0 0 0 0 -2.9980 -7.9951 -0.2591 C 0 0 0 0 0 0 -2.5706 -6.6564 -0.2309 C 0 0 0 0 0 0 -3.3203 -5.5064 0.0266 N 0 0 0 0 0 0 -2.5714 -4.3953 -0.0325 C 0 0 0 0 0 0 -2.9775 -3.2499 0.1530 O 0 0 0 0 0 0 2.2048 1.7070 -0.1760 H 0 0 0 0 0 0 1.4755 3.0969 0.6187 H 0 0 0 0 0 0 1.6415 1.5808 1.4831 H 0 0 0 0 0 0 -1.2150 2.0924 -1.7440 H 0 0 0 0 0 0 -0.2102 3.4133 -1.1817 H 0 0 0 0 0 0 0.5177 2.1012 -2.0871 H 0 0 0 0 0 0 -0.8918 1.5682 1.9832 H 0 0 0 0 0 0 -1.0822 3.0842 1.1233 H 0 0 0 0 0 0 -2.0440 1.6845 0.6632 H 0 0 0 0 0 0 -0.4172 0.0031 -2.3249 H 0 0 0 0 0 0 -0.4516 -2.4281 -2.5110 H 0 0 0 0 0 0 0.3829 -2.7949 1.7004 H 0 0 0 0 0 0 0.4216 -0.3471 1.9110 H 0 0 0 0 0 0 0.7449 -6.9805 -0.9521 H 0 0 0 0 0 0 0.0466 -9.3919 -1.0177 H 0 0 0 0 0 0 -2.3199 -10.0242 -0.5787 H 0 0 0 0 0 0 -4.0266 -8.2654 -0.0679 H 0 0 0 0 0 0 -4.3059 -5.5104 0.2321 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03188821 > 36.1039 > 7.32e-05 > 1 > ZINC03188821-1590 $$$$ ZINC03189156 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6310 -2.2013 8.3600 C 0 0 0 0 0 0 0.9117 -1.4957 9.3434 C 0 0 0 0 0 0 0.1141 -0.3928 8.9800 C 0 0 0 0 0 0 0.0345 0.0160 7.6321 C 0 0 0 0 0 0 0.7521 -0.6997 6.6494 C 0 0 0 0 0 0 1.5494 -1.8027 7.0121 C 0 0 0 0 0 0 -0.7479 1.0632 7.3103 N 0 0 0 0 0 0 -0.6335 2.1202 6.3941 C 0 0 0 0 0 0 -1.5375 3.1422 6.2651 C 0 0 0 0 0 0 -1.0753 4.2720 5.0218 S 0 0 0 0 0 0 0.3802 3.3169 4.7379 C 0 0 0 0 0 0 0.4395 2.2296 5.5057 N 0 0 0 0 0 0 1.3407 3.5678 3.7603 N 0 0 0 0 0 0 1.5941 4.7136 3.0135 C 0 0 0 0 0 0 2.3017 4.6324 1.8702 C 0 0 0 0 0 0 2.6910 5.8237 1.0113 C 0 0 0 0 0 0 1.9833 7.1219 1.4337 C 0 0 0 0 0 0 1.9128 7.2406 2.9609 C 0 0 0 0 0 0 1.1310 6.0611 3.5613 C 0 0 0 0 0 0 2.2436 -3.0469 8.6382 H 0 0 0 0 0 0 0.9724 -1.7990 10.3782 H 0 0 0 0 0 0 -0.4271 0.1387 9.7486 H 0 0 0 0 0 0 0.6932 -0.4102 5.6107 H 0 0 0 0 0 0 2.0969 -2.3419 6.2533 H 0 0 0 0 0 0 -1.4909 1.2027 7.9755 H 0 0 0 0 0 0 -2.4528 3.3040 6.8107 H 0 0 0 0 0 0 1.8745 2.7443 3.5299 H 0 0 0 0 0 0 2.6565 3.6736 1.5199 H 0 0 0 0 0 0 2.4735 5.6027 -0.0341 H 0 0 0 0 0 0 3.7715 5.9479 1.0899 H 0 0 0 0 0 0 0.9708 7.1333 1.0276 H 0 0 0 0 0 0 2.4961 7.9841 1.0056 H 0 0 0 0 0 0 1.4432 8.1823 3.2467 H 0 0 0 0 0 0 2.9227 7.2596 3.3729 H 0 0 0 0 0 0 1.2102 6.0834 4.6488 H 0 0 0 0 0 0 0.0793 6.1888 3.3040 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03189156 > -13.5333 > 0.000121076 > 1 > ZINC03189156-1591 $$$$ ZINC03194076 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.9030 4.8408 -1.4798 C 0 0 0 0 0 0 -3.3257 3.7876 -0.6479 C 0 0 0 0 0 0 -2.4462 2.7284 -0.3524 C 0 0 0 0 0 0 -1.1372 2.7100 -0.8815 C 0 0 0 0 0 0 -0.7264 3.7662 -1.7249 C 0 0 0 0 0 0 -1.6033 4.8281 -2.0192 C 0 0 0 0 0 0 -0.2190 1.5745 -0.5167 C 0 0 1 0 0 0 -0.7273 0.6294 -0.6997 H 0 0 0 0 0 0 1.2779 1.5910 -0.7189 C 0 0 0 0 0 0 0.7143 1.6216 0.6894 C 0 0 1 0 0 0 0.8462 0.7056 1.2615 H 0 0 0 0 0 0 1.0129 2.8800 1.4396 C 0 0 0 0 0 0 2.1622 3.1584 1.7715 O 0 0 0 0 0 0 -0.0556 3.6350 1.7430 N 0 0 0 0 0 0 -0.0878 4.8887 2.4054 C 0 0 0 0 0 0 -1.1181 5.7830 2.0558 C 0 0 0 0 0 0 -1.2109 7.0348 2.6895 C 0 0 0 0 0 0 -0.2872 7.4008 3.6869 C 0 0 0 0 0 0 0.7429 6.5053 4.0677 C 0 0 0 0 0 0 0.8315 5.2519 3.4172 C 0 0 0 0 0 0 1.7154 6.8477 5.1238 N 0 3 0 0 0 0 2.7948 6.2636 5.1196 O 0 0 0 0 0 0 1.4009 7.6721 5.9750 O 0 5 0 0 0 0 -0.4100 8.6249 4.2533 F 0 0 0 0 0 0 -3.5771 5.6531 -1.7120 H 0 0 0 0 0 0 -4.3273 3.7897 -0.2417 H 0 0 0 0 0 0 -2.7850 1.9222 0.2834 H 0 0 0 0 0 0 0.2649 3.7763 -2.1538 H 0 0 0 0 0 0 -1.2783 5.6321 -2.6642 H 0 0 0 0 0 0 1.7696 0.6669 -1.0147 H 0 0 0 0 0 0 1.7602 2.4975 -1.0802 H 0 0 0 0 0 0 -0.9077 3.3530 1.2786 H 0 0 0 0 0 0 -1.8339 5.5239 1.2881 H 0 0 0 0 0 0 -1.9919 7.7262 2.4094 H 0 0 0 0 0 0 1.6138 4.5686 3.7154 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 1 0 0 0 7 10 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 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 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 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 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 > ZINC03194076 > 7_S_4_10_9_8 > 10_R_12_7_9_11 > 14.8566 > 0.000141251 > 1 > 7_S_4_10_9_8 > 10_R_12_7_9_11 > 7_S_4_10_9_8 > 10_R_12_7_9_11 > ZINC03194076-1592 $$$$ ZINC03194246 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.0689 3.1303 -0.6051 C 0 0 0 0 0 0 0.7268 2.3693 0.4584 C 0 0 0 0 0 0 -0.0926 2.1792 1.5987 O 0 0 0 0 0 0 0.4352 1.6425 2.7182 C 0 0 0 0 0 0 1.6046 1.2570 2.7825 O 0 0 0 0 0 0 -0.5452 1.6044 3.8491 C 0 0 0 0 0 0 -0.4190 0.7484 4.9084 C 0 0 0 0 0 0 -1.3720 0.7388 5.9430 N 0 0 0 0 0 0 -2.3979 1.5138 5.8929 C 0 0 0 0 0 0 -2.6784 2.4021 4.8817 N 0 0 0 0 0 0 -1.7390 2.5830 3.7792 C 0 0 1 0 0 0 -2.2936 2.3230 2.8768 H 0 0 0 0 0 0 -1.3312 4.0468 3.6741 C 0 0 0 0 0 0 -0.5731 4.6472 4.7020 C 0 0 0 0 0 0 -0.1941 6.0003 4.6075 C 0 0 0 0 0 0 -0.5762 6.7604 3.4844 C 0 0 0 0 0 0 -1.3376 6.1673 2.4602 C 0 0 0 0 0 0 -1.7167 4.8144 2.5550 C 0 0 0 0 0 0 -0.2146 8.0702 3.3795 O 0 0 0 0 0 0 -3.3270 1.5128 6.8904 O 0 0 0 0 0 0 0.6988 -0.2690 5.0864 C 0 0 0 0 0 0 0.5339 3.2893 -1.4991 H 0 0 0 0 0 0 -0.9626 2.5785 -0.8965 H 0 0 0 0 0 0 -0.3802 4.1072 -0.2341 H 0 0 0 0 0 0 1.0524 1.4023 0.0726 H 0 0 0 0 0 0 1.6202 2.9338 0.7303 H 0 0 0 0 0 0 -3.4522 3.0477 4.9222 H 0 0 0 0 0 0 -0.2787 4.0654 5.5643 H 0 0 0 0 0 0 0.3894 6.4414 5.4020 H 0 0 0 0 0 0 -1.6291 6.7517 1.5997 H 0 0 0 0 0 0 -2.2950 4.3679 1.7594 H 0 0 0 0 0 0 0.3067 8.3777 4.1046 H 0 0 0 0 0 0 -3.0012 0.8623 7.4957 H 0 0 0 0 0 0 1.6528 0.2356 5.2419 H 0 0 0 0 0 0 0.5185 -0.9111 5.9491 H 0 0 0 0 0 0 0.7836 -0.9107 4.2091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03194246 > 11_S_10_6_13_12 > -7.92132 > 9.03963e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC03194246-1593 $$$$ ZINC03194249 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.9921 5.4175 2.2359 C 0 0 0 0 0 0 2.7343 5.7209 3.0538 C 0 0 0 0 0 0 1.6485 5.9319 2.1681 O 0 0 0 0 0 0 0.4038 6.0902 2.6635 C 0 0 0 0 0 0 0.1679 6.1096 3.8736 O 0 0 0 0 0 0 -0.6285 6.2054 1.5853 C 0 0 0 0 0 0 -1.8484 6.7894 1.7891 C 0 0 0 0 0 0 -2.7832 6.8870 0.7424 N 0 0 0 0 0 0 -2.4921 6.4571 -0.4350 C 0 0 0 0 0 0 -1.3001 5.8781 -0.8012 N 0 0 0 0 0 0 -0.2628 5.6349 0.1965 C 0 0 2 0 0 0 0.6078 6.1968 -0.1439 H 0 0 0 0 0 0 0.1096 4.1580 0.2151 C 0 0 0 0 0 0 1.3903 3.7417 -0.2052 C 0 0 0 0 0 0 1.7319 2.3757 -0.1863 C 0 0 0 0 0 0 0.7949 1.4197 0.2477 C 0 0 0 0 0 0 -0.4880 1.8292 0.6622 C 0 0 0 0 0 0 -0.8294 3.1954 0.6435 C 0 0 0 0 0 0 1.1389 0.1010 0.2626 O 0 0 0 0 0 0 -3.3909 6.5463 -1.4561 O 0 0 0 0 0 0 -2.3216 7.3989 3.1009 C 0 0 0 0 0 0 3.8571 4.5200 1.6317 H 0 0 0 0 0 0 4.2338 6.2430 1.5664 H 0 0 0 0 0 0 4.8486 5.2539 2.8898 H 0 0 0 0 0 0 2.8847 6.6076 3.6711 H 0 0 0 0 0 0 2.5143 4.8870 3.7224 H 0 0 0 0 0 0 -1.1445 5.4825 -1.7158 H 0 0 0 0 0 0 2.1201 4.4672 -0.5336 H 0 0 0 0 0 0 2.7151 2.0597 -0.5033 H 0 0 0 0 0 0 -1.2182 1.1075 0.9971 H 0 0 0 0 0 0 -1.8140 3.5080 0.9623 H 0 0 0 0 0 0 0.4537 -0.4648 0.5825 H 0 0 0 0 0 0 -4.1415 6.9599 -1.0548 H 0 0 0 0 0 0 -1.6054 8.1343 3.4684 H 0 0 0 0 0 0 -3.2811 7.9032 2.9819 H 0 0 0 0 0 0 -2.4452 6.6247 3.8587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03194249 > 11_R_10_6_13_12 > -7.92132 > 4.20219e-05 > 1 > 11_R_10_6_13_12 > 11_R_10_6_13_12 > ZINC03194249-1594 $$$$ ZINC03194363 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3774 1.4467 -0.1692 C 0 0 0 0 0 0 0.1659 -0.0705 -0.0702 C 0 0 1 0 0 0 0.5771 -0.5271 -0.9717 H 0 0 0 0 0 0 0.9061 -0.6612 1.1466 C 0 0 0 0 0 0 0.4508 -2.0961 1.4384 C 0 0 0 0 0 0 -1.0539 -2.1392 1.7491 C 0 0 0 0 0 0 -1.8764 -1.3419 0.7491 C 0 0 0 0 0 0 -1.3151 -0.4225 -0.0644 C 0 0 0 0 0 0 -3.2239 -1.6638 0.7577 N 0 0 0 0 0 0 -4.1629 -1.0500 -0.0647 N 0 0 0 0 0 0 -5.4616 -1.3545 0.0395 C 0 0 0 0 0 0 -5.8789 -2.2038 0.8267 O 0 0 0 0 0 0 -6.3813 -0.6549 -0.9177 C 0 0 0 0 0 0 -7.5369 -1.3161 -1.3905 C 0 0 0 0 0 0 -8.4192 -0.6674 -2.2773 C 0 0 0 0 0 0 -8.1560 0.6529 -2.6897 C 0 0 0 0 0 0 -7.0167 1.3246 -2.2095 C 0 0 0 0 0 0 -6.1348 0.6775 -1.3240 C 0 0 0 0 0 0 -6.6428 3.2217 -2.7884 Br 0 0 0 0 0 0 1.4390 1.6924 -0.2126 H 0 0 0 0 0 0 -0.0889 1.8547 -1.0665 H 0 0 0 0 0 0 -0.0480 1.9640 0.6917 H 0 0 0 0 0 0 1.9832 -0.6356 0.9766 H 0 0 0 0 0 0 0.7208 -0.0469 2.0293 H 0 0 0 0 0 0 0.6660 -2.7278 0.5754 H 0 0 0 0 0 0 1.0157 -2.5106 2.2740 H 0 0 0 0 0 0 -1.3978 -3.1738 1.7890 H 0 0 0 0 0 0 -1.2267 -1.7112 2.7376 H 0 0 0 0 0 0 -1.9153 0.1175 -0.7800 H 0 0 0 0 0 0 -3.6010 -2.3577 1.3967 H 0 0 0 0 0 0 -3.8064 -0.3995 -0.7460 H 0 0 0 0 0 0 -7.7468 -2.3280 -1.0697 H 0 0 0 0 0 0 -9.2989 -1.1815 -2.6373 H 0 0 0 0 0 0 -8.8296 1.1559 -3.3681 H 0 0 0 0 0 0 -5.2788 1.2229 -0.9550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 M END > ZINC03194363 > 2_S_8_4_1_3 > -0.258902 > 9.74489e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03194363-1595 $$$$ ZINC03196581 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.2876 -3.5599 1.8280 C 0 0 0 0 0 0 2.2135 -3.4684 0.7880 C 0 0 0 0 0 0 1.1652 -4.3168 0.5499 C 0 0 0 0 0 0 0.3969 -3.8050 -0.5540 C 0 0 0 0 0 0 -0.7850 -4.1717 -1.2442 C 0 0 0 0 0 0 -1.2759 -3.4094 -2.3236 C 0 0 0 0 0 0 -0.5946 -2.2494 -2.7335 C 0 0 0 0 0 0 0.5713 -1.8490 -2.0633 C 0 0 0 0 0 0 1.0590 -2.6155 -0.9862 C 0 0 0 0 0 0 2.1597 -2.4377 -0.1500 N 0 0 0 0 0 0 3.0708 -1.3667 -0.2487 C 0 0 0 0 0 0 3.1217 -0.3865 0.7639 C 0 0 0 0 0 0 4.0340 0.6823 0.6632 C 0 0 0 0 0 0 4.8945 0.7721 -0.4489 C 0 0 0 0 0 0 4.8425 -0.2063 -1.4615 C 0 0 0 0 0 0 3.9310 -1.2758 -1.3621 C 0 0 0 0 0 0 -1.0582 -1.5056 -3.7743 O 0 0 0 0 0 0 0.8946 -5.4594 1.3462 N 0 0 0 0 0 0 0.4167 -6.6429 0.9355 C 0 0 0 0 0 0 0.1524 -6.9176 -0.2308 O 0 0 0 0 0 0 0.2301 -7.6994 2.0150 C 0 0 0 0 0 0 3.0736 -2.8953 2.6648 H 0 0 0 0 0 0 3.3798 -4.5742 2.2154 H 0 0 0 0 0 0 4.2583 -3.2826 1.4160 H 0 0 0 0 0 0 -1.3144 -5.0623 -0.9436 H 0 0 0 0 0 0 -2.1753 -3.7330 -2.8271 H 0 0 0 0 0 0 1.0894 -0.9532 -2.3689 H 0 0 0 0 0 0 2.4581 -0.4517 1.6136 H 0 0 0 0 0 0 4.0709 1.4348 1.4373 H 0 0 0 0 0 0 5.5926 1.5933 -0.5272 H 0 0 0 0 0 0 5.4999 -0.1367 -2.3159 H 0 0 0 0 0 0 3.8907 -2.0253 -2.1396 H 0 0 0 0 0 0 -1.8321 -1.8662 -4.1778 H 0 0 0 0 0 0 1.1791 -5.4041 2.3102 H 0 0 0 0 0 0 -0.4394 -7.3376 2.7952 H 0 0 0 0 0 0 -0.2042 -8.6039 1.5878 H 0 0 0 0 0 0 1.1883 -7.9621 2.4628 H 0 0 0 0 0 0 1 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 2 0 0 0 3 4 1 0 0 0 3 18 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 17 1 0 0 0 8 9 1 0 0 0 8 27 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 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03196581 > -6.21666 > 8.35821e-05 > 1 > ZINC03196581-1596 $$$$ ZINC03198588 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1682 7.3652 0.1417 C 0 0 0 0 0 0 -1.2298 6.1757 0.1084 C 0 0 0 0 0 0 -1.4126 5.1573 -0.8473 C 0 0 0 0 0 0 -0.5439 4.0502 -0.8764 C 0 0 0 0 0 0 0.5204 3.9525 0.0466 C 0 0 0 0 0 0 0.6886 4.9696 1.0149 C 0 0 0 0 0 0 -0.1798 6.0768 1.0418 C 0 0 0 0 0 0 1.4199 2.7949 -0.0016 C 0 0 0 0 0 0 1.1503 1.4523 -0.0446 C 0 0 0 0 0 0 2.3443 0.7932 -0.0576 O 0 0 0 0 0 0 3.3941 1.7245 -0.0385 N 0 0 0 0 0 0 2.8065 2.9102 -0.0267 N 0 3 0 0 0 0 3.6150 4.0749 -0.0460 C 0 0 0 0 0 0 3.3372 5.1245 -0.9514 C 0 0 0 0 0 0 4.1418 6.2796 -0.9673 C 0 0 0 0 0 0 5.2331 6.3939 -0.0836 C 0 0 0 0 0 0 5.5211 5.3465 0.8137 C 0 0 0 0 0 0 4.7171 4.1907 0.8329 C 0 0 0 0 0 0 6.1000 7.6371 -0.1043 C 0 0 0 0 0 0 0.0088 0.7121 -0.0698 O 0 0 0 0 0 0 -3.0169 7.1588 0.7946 H 0 0 0 0 0 0 -1.6599 8.2556 0.5134 H 0 0 0 0 0 0 -2.5507 7.5909 -0.8544 H 0 0 0 0 0 0 -2.2245 5.2219 -1.5591 H 0 0 0 0 0 0 -0.7114 3.2812 -1.6178 H 0 0 0 0 0 0 1.4794 4.9210 1.7502 H 0 0 0 0 0 0 -0.0416 6.8504 1.7850 H 0 0 0 0 0 0 2.5056 5.0613 -1.6395 H 0 0 0 0 0 0 3.9197 7.0797 -1.6609 H 0 0 0 0 0 0 6.3618 5.4288 1.4898 H 0 0 0 0 0 0 4.9568 3.4020 1.5324 H 0 0 0 0 0 0 6.9197 7.5156 -0.8132 H 0 0 0 0 0 0 5.5215 8.5137 -0.3987 H 0 0 0 0 0 0 6.5264 7.8353 0.8798 H 0 0 0 0 0 0 0.2347 -0.2075 -0.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 1 12 1 M END > ZINC03198588 > 35.7298 > 0.000124164 > 1 > ZINC03198588-1597 $$$$ ZINC03198657 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.6142 6.5508 -2.7207 C 0 0 0 0 0 0 5.6767 5.5279 -2.1107 C 0 0 0 0 0 0 5.0784 4.5451 -2.9238 C 0 0 0 0 0 0 4.2029 3.5979 -2.3603 C 0 0 0 0 0 0 3.9267 3.6218 -0.9755 C 0 0 0 0 0 0 4.5123 4.6219 -0.1653 C 0 0 0 0 0 0 5.3877 5.5671 -0.7323 C 0 0 0 0 0 0 3.0490 2.6597 -0.4204 N 0 0 0 0 0 0 1.8641 2.4371 -0.9802 N 0 0 0 0 0 0 1.3504 1.5460 -0.1190 C 0 0 0 0 0 0 2.1216 1.1941 0.9147 N 0 0 0 0 0 0 3.1899 1.9132 0.6650 N 0 3 0 0 0 0 4.3595 1.8270 1.5066 C 0 0 0 0 0 0 5.6595 1.8341 0.9481 C 0 0 0 0 0 0 6.7854 1.7366 1.7879 C 0 0 0 0 0 0 6.6205 1.6208 3.1829 C 0 0 0 0 0 0 5.3257 1.5933 3.7390 C 0 0 0 0 0 0 4.1954 1.6913 2.9048 C 0 0 0 0 0 0 7.8351 1.5121 4.0834 C 0 0 0 0 0 0 0.1062 1.0266 -0.2848 O 0 0 0 0 0 0 6.0540 7.4242 -3.0561 H 0 0 0 0 0 0 7.3602 6.8810 -1.9969 H 0 0 0 0 0 0 7.1434 6.1350 -3.5789 H 0 0 0 0 0 0 5.2862 4.5190 -3.9850 H 0 0 0 0 0 0 3.7520 2.8560 -3.0046 H 0 0 0 0 0 0 4.3013 4.6898 0.8923 H 0 0 0 0 0 0 5.8332 6.3300 -0.1081 H 0 0 0 0 0 0 5.8147 1.9077 -0.1193 H 0 0 0 0 0 0 7.7791 1.7460 1.3592 H 0 0 0 0 0 0 5.1987 1.4940 4.8092 H 0 0 0 0 0 0 3.2115 1.6669 3.3531 H 0 0 0 0 0 0 8.1160 0.4668 4.2169 H 0 0 0 0 0 0 8.6883 2.0424 3.6584 H 0 0 0 0 0 0 7.6350 1.9392 5.0669 H 0 0 0 0 0 0 -0.3549 1.3570 -1.0444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 1 12 1 M END > ZINC03198657 > 37.7048 > 7.06153e-05 > 1 > ZINC03198657-1598 $$$$ ZINC03199353 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.5751 6.6609 -4.8526 C 0 0 0 0 0 0 3.6029 6.4225 -3.9024 O 0 0 0 0 0 0 3.5522 5.2568 -3.1702 C 0 0 0 0 0 0 4.5795 5.0486 -2.2297 C 0 0 0 0 0 0 4.6054 3.8877 -1.4337 C 0 0 0 0 0 0 3.5958 2.9114 -1.5599 C 0 0 0 0 0 0 2.5734 3.1072 -2.5136 C 0 0 0 0 0 0 2.5457 4.2696 -3.3083 C 0 0 0 0 0 0 3.6317 1.7063 -0.7208 C 0 0 0 0 0 0 2.4942 1.1915 0.0068 C 0 0 0 0 0 0 2.6804 0.0737 0.6832 N 0 0 0 0 0 0 4.2740 -0.4144 0.5230 S 0 0 0 0 0 0 4.7215 0.9063 -0.5005 C 0 0 0 0 0 0 6.0186 0.9343 -0.9122 O 0 0 0 0 0 0 1.1577 1.8002 0.0805 C 0 0 0 0 0 0 0.0037 1.0155 -0.1305 C 0 0 0 0 0 0 -1.2804 1.5923 -0.0686 C 0 0 0 0 0 0 -1.4325 2.9731 0.2097 C 0 0 0 0 0 0 -0.2789 3.7516 0.4262 C 0 0 0 0 0 0 1.0037 3.1733 0.3670 C 0 0 0 0 0 0 -2.6455 3.6211 0.2862 O 0 0 0 0 0 0 -3.8265 2.8562 0.0956 C 0 0 0 0 0 0 2.7524 7.6189 -5.3413 H 0 0 0 0 0 0 2.5629 5.8931 -5.6274 H 0 0 0 0 0 0 1.5952 6.7105 -4.3759 H 0 0 0 0 0 0 5.3580 5.7891 -2.1201 H 0 0 0 0 0 0 5.4079 3.7476 -0.7238 H 0 0 0 0 0 0 1.7977 2.3660 -2.6396 H 0 0 0 0 0 0 1.7404 4.3783 -4.0178 H 0 0 0 0 0 0 6.4473 0.1667 -0.5661 H 0 0 0 0 0 0 0.1068 -0.0394 -0.3408 H 0 0 0 0 0 0 -2.1321 0.9519 -0.2376 H 0 0 0 0 0 0 -0.3809 4.8053 0.6411 H 0 0 0 0 0 0 1.8739 3.7906 0.5373 H 0 0 0 0 0 0 -3.8586 2.4144 -0.9012 H 0 0 0 0 0 0 -3.9164 2.0681 0.8444 H 0 0 0 0 0 0 -4.6958 3.5060 0.1958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03199353 > 22.118 > 5.46879e-05 > 1 > ZINC03199353-1599 $$$$ ZINC03199964 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.3538 5.5349 -5.8812 C 0 0 0 0 0 0 -4.7469 4.8600 -4.6629 C 0 0 0 0 0 0 -4.1258 5.6487 -3.6768 C 0 0 0 0 0 0 -3.5558 5.0438 -2.5439 C 0 0 0 0 0 0 -3.5963 3.6456 -2.3698 C 0 0 0 0 0 0 -4.2348 2.8452 -3.3546 C 0 0 0 0 0 0 -4.7976 3.4566 -4.5031 C 0 0 0 0 0 0 -5.3786 2.7052 -5.4518 N 0 0 0 0 0 0 -4.3192 1.3301 -3.1908 C 0 0 0 0 0 0 -2.9666 3.0744 -1.1657 C 0 0 0 0 0 0 -3.6646 3.1588 0.0543 C 0 0 0 0 0 0 -3.1263 2.6216 1.2340 C 0 0 0 0 0 0 -1.8736 1.9795 1.2127 C 0 0 0 0 0 0 -1.1475 1.8868 -0.0045 C 0 0 0 0 0 0 -1.6928 2.4476 -1.1939 C 0 0 0 0 0 0 -0.9096 2.3780 -2.5037 C 0 0 0 0 0 0 0.1598 1.2039 -0.0329 N 0 3 0 0 0 0 0.2669 0.2030 -0.7343 O 0 0 0 0 0 0 1.0670 1.6723 0.6469 O 0 5 0 0 0 0 -1.3351 1.3874 2.5059 C 0 0 0 0 0 0 -4.8443 5.2078 -6.7875 H 0 0 0 0 0 0 -6.4113 5.2827 -5.9645 H 0 0 0 0 0 0 -5.2716 6.6200 -5.8199 H 0 0 0 0 0 0 -4.0794 6.7222 -3.7842 H 0 0 0 0 0 0 -3.0754 5.6604 -1.7979 H 0 0 0 0 0 0 -5.5956 3.1166 -6.3464 H 0 0 0 0 0 0 -5.2347 1.7072 -5.4517 H 0 0 0 0 0 0 -5.3287 0.9793 -3.4056 H 0 0 0 0 0 0 -3.6293 0.8429 -3.8794 H 0 0 0 0 0 0 -4.0814 0.9956 -2.1824 H 0 0 0 0 0 0 -4.6328 3.6388 0.0808 H 0 0 0 0 0 0 -3.6884 2.6990 2.1537 H 0 0 0 0 0 0 -1.0606 1.4081 -2.9782 H 0 0 0 0 0 0 -1.2093 3.1494 -3.2125 H 0 0 0 0 0 0 0.1590 2.5147 -2.3375 H 0 0 0 0 0 0 -0.4799 1.9639 2.8607 H 0 0 0 0 0 0 -2.0903 1.3908 3.2923 H 0 0 0 0 0 0 -1.0174 0.3546 2.3580 H 0 0 0 0 0 0 1 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 10 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 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03199964 > 17.1261 > 9.40941e-05 > 1 > ZINC03199964-1600 $$$$ ZINC03201406 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6339 1.4716 4.9864 C 0 0 0 0 0 0 -2.7983 0.3249 4.4337 C 0 0 0 0 0 0 -2.5389 0.1616 2.9366 C 0 0 2 0 0 0 -2.4518 -0.8521 2.5487 H 0 0 0 0 0 0 -1.4277 0.5901 3.8628 C 0 0 1 0 0 0 -0.6523 -0.1457 4.0677 H 0 0 0 0 0 0 -0.8677 1.9477 3.6630 C 0 0 0 0 0 0 -1.0120 2.6332 2.5086 C 0 0 0 0 0 0 -1.8563 2.0624 1.3318 C 0 0 1 0 0 0 -3.0028 1.1742 1.8983 C 0 0 0 0 0 0 -2.5172 3.2092 0.5274 C 0 0 0 0 0 0 -1.0423 1.2105 0.3323 N 0 3 0 0 0 0 0.2413 0.9714 0.4864 C 0 0 0 0 0 0 0.9303 0.1874 -0.5258 C 0 0 0 0 0 0 0.4576 -1.0809 -0.9345 C 0 0 0 0 0 0 1.1680 -1.8376 -1.8879 C 0 0 0 0 0 0 2.3673 -1.3371 -2.4308 C 0 0 0 0 0 0 2.8527 -0.0807 -2.0170 C 0 0 0 0 0 0 2.1417 0.6785 -1.0657 C 0 0 0 0 0 0 2.6469 1.8740 -0.6650 F 0 0 0 0 0 0 -1.6932 0.7940 -0.6495 O 0 5 0 0 0 0 -0.4964 3.9143 2.3231 N 0 0 0 0 0 0 0.0665 4.5913 3.4209 O 0 0 0 0 0 0 -3.0223 -0.9244 5.2646 C 0 0 0 0 0 0 -4.6959 1.2565 4.8667 H 0 0 0 0 0 0 -3.4267 1.6148 6.0472 H 0 0 0 0 0 0 -3.4178 2.4122 4.4804 H 0 0 0 0 0 0 -0.3212 2.3647 4.4957 H 0 0 0 0 0 0 -3.7754 1.8040 2.3339 H 0 0 0 0 0 0 -3.4975 0.6363 1.0883 H 0 0 0 0 0 0 -3.2168 2.8049 -0.2056 H 0 0 0 0 0 0 -3.0737 3.8907 1.1701 H 0 0 0 0 0 0 -1.7791 3.7767 -0.0383 H 0 0 0 0 0 0 0.8105 1.3802 1.3045 H 0 0 0 0 0 0 -0.4747 -1.4541 -0.5352 H 0 0 0 0 0 0 0.7816 -2.7953 -2.2065 H 0 0 0 0 0 0 2.9117 -1.9142 -3.1661 H 0 0 0 0 0 0 3.7734 0.3075 -2.4262 H 0 0 0 0 0 0 -0.7815 4.5172 1.5583 H 0 0 0 0 0 0 1.0056 4.4907 3.3456 H 0 0 0 0 0 0 -2.4349 -1.7579 4.8782 H 0 0 0 0 0 0 -2.7285 -0.7517 6.3003 H 0 0 0 0 0 0 -4.0743 -1.2107 5.2427 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 5 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M CHG 2 12 1 21 -1 M END > ZINC03201406 > 3_S_2_5_10_4 > 5_S_2_7_3_6 > 9_S_12_8_10_11 > -10.6358 > 6.60534e-05 > 1 > 3_S_2_5_10_4 > 5_S_2_7_3_6 > 9_S_12_8_10_11 > 3_S_2_5_10_4 > 5_S_2_7_3_6 > 9_S_12_8_10_11 > ZINC03201406-1601 $$$$ ZINC03201888 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.1571 -1.5931 0.0388 C 0 0 0 0 0 0 1.4367 -0.2832 0.0529 C 0 0 0 0 0 0 0.0988 -0.0373 -0.0691 C 0 0 0 0 0 0 -0.0884 1.3630 0.0585 C 0 0 0 0 0 0 1.1293 1.9537 0.2528 C 0 0 0 0 0 0 2.0867 0.9414 0.1994 N 0 0 0 0 0 0 3.5251 1.1201 0.3707 C 0 0 0 0 0 0 4.1794 2.0647 -0.6166 C 0 0 0 0 0 0 4.3786 0.5759 -0.7562 C 0 0 0 0 0 0 1.4854 3.3912 0.4774 C 0 0 0 0 0 0 -1.3662 2.0942 0.0035 C 0 0 0 0 0 0 -2.4836 1.8548 -0.7200 C 0 0 0 0 0 0 -3.7386 2.5975 -0.6368 C 0 0 0 0 0 0 -4.1311 3.6861 0.1641 C 0 0 0 0 0 0 -5.4441 4.1872 0.0051 C 0 0 0 0 0 0 -6.3321 3.6060 -0.9348 C 0 0 0 0 0 0 -5.9224 2.5135 -1.7324 C 0 0 0 0 0 0 -4.6132 2.0375 -1.5516 C 0 0 0 0 0 0 -3.9573 0.9921 -2.2003 N 0 0 0 0 0 0 -2.6953 0.8475 -1.7699 C 0 0 0 0 0 0 -1.9203 0.0261 -2.2501 O 0 0 0 0 0 0 2.5635 -1.8021 -0.9504 H 0 0 0 0 0 0 2.9747 -1.6072 0.7592 H 0 0 0 0 0 0 1.4786 -2.4069 0.2949 H 0 0 0 0 0 0 -0.6613 -0.7911 -0.2130 H 0 0 0 0 0 0 3.8549 1.0657 1.4062 H 0 0 0 0 0 0 3.5580 2.5459 -1.3693 H 0 0 0 0 0 0 5.0231 2.6535 -0.2634 H 0 0 0 0 0 0 5.3546 0.1724 -0.4957 H 0 0 0 0 0 0 3.8862 0.0960 -1.5999 H 0 0 0 0 0 0 2.3440 3.4922 1.1408 H 0 0 0 0 0 0 1.7209 3.8815 -0.4668 H 0 0 0 0 0 0 0.6599 3.9341 0.9357 H 0 0 0 0 0 0 -1.4288 2.8999 0.7169 H 0 0 0 0 0 0 -3.4534 4.1266 0.8802 H 0 0 0 0 0 0 -5.7734 5.0220 0.6071 H 0 0 0 0 0 0 -7.3316 4.0022 -1.0428 H 0 0 0 0 0 0 -6.5929 2.0662 -2.4517 H 0 0 0 0 0 0 -4.3677 0.4372 -2.9327 H 0 0 0 0 0 0 1 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 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03201888 > 29.9813 > 9.89842e-05 > 1 > ZINC03201888-1602 $$$$ ZINC03205476 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.7392 5.9028 0.6957 C 0 0 0 0 0 0 2.5883 4.6488 1.3184 C 0 0 0 0 0 0 2.9967 3.4744 0.6559 C 0 0 0 0 0 0 3.5699 3.5614 -0.6306 C 0 0 0 0 0 0 3.7216 4.8147 -1.2541 C 0 0 0 0 0 0 3.3046 5.9862 -0.5919 C 0 0 0 0 0 0 3.4475 7.1777 -1.1849 N 0 0 0 0 0 0 2.8587 2.2610 1.2779 O 0 0 0 0 0 0 1.9246 1.3927 0.7718 C 0 0 0 0 0 0 2.2903 0.1354 0.2377 C 0 0 0 0 0 0 3.5564 -0.5548 0.0685 C 0 0 0 0 0 0 3.3740 -1.7827 -0.5256 C 0 0 0 0 0 0 1.7189 -2.1596 -0.9112 S 0 0 0 0 0 0 1.1864 -0.6236 -0.2491 C 0 0 0 0 0 0 -0.1218 -0.2452 -0.2303 N 0 0 0 0 0 0 -0.2894 0.9574 0.3117 C 0 0 0 0 0 0 0.6317 1.7795 0.8030 N 0 0 0 0 0 0 4.4757 -2.7443 -0.8337 C 0 0 0 0 0 0 5.8589 -2.0707 -0.7824 C 0 0 0 0 0 0 5.9913 -1.1417 0.4402 C 0 0 0 0 0 0 4.9159 -0.0367 0.4547 C 0 0 0 0 0 0 2.4175 6.7925 1.2164 H 0 0 0 0 0 0 2.1515 4.5843 2.3038 H 0 0 0 0 0 0 3.8932 2.6674 -1.1425 H 0 0 0 0 0 0 4.1606 4.8653 -2.2395 H 0 0 0 0 0 0 3.0399 8.0091 -0.7822 H 0 0 0 0 0 0 3.7272 7.2470 -2.1525 H 0 0 0 0 0 0 -1.3082 1.3137 0.3575 H 0 0 0 0 0 0 4.3184 -3.1994 -1.8122 H 0 0 0 0 0 0 4.4428 -3.5576 -0.1079 H 0 0 0 0 0 0 5.9984 -1.4752 -1.6856 H 0 0 0 0 0 0 6.6461 -2.8252 -0.7854 H 0 0 0 0 0 0 6.9861 -0.6970 0.4835 H 0 0 0 0 0 0 5.8882 -1.7459 1.3426 H 0 0 0 0 0 0 5.2108 0.7501 -0.2403 H 0 0 0 0 0 0 4.8875 0.4294 1.4406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03205476 > -25.6147 > 0.000134743 > 1 > ZINC03205476-1603 $$$$ ZINC03209521 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.3855 3.6444 -1.7908 C 0 0 0 0 0 0 5.5267 2.9125 -0.8047 C 0 0 0 0 0 0 5.8196 2.5708 0.5446 C 0 0 0 0 0 0 4.7022 1.9127 0.9686 C 0 0 0 0 0 0 3.8035 1.8885 -0.0903 N 0 0 0 0 0 0 4.3252 2.5077 -1.1751 N 0 0 0 0 0 0 2.4998 1.3456 -0.1632 C 0 0 0 0 0 0 1.3624 2.1738 0.0440 C 0 0 0 0 0 0 1.1682 3.5832 0.3632 C 0 0 0 0 0 0 -0.1692 3.8968 0.4427 C 0 0 0 0 0 0 -1.2418 2.5601 0.1567 S 0 0 0 0 0 0 0.1212 1.4848 -0.0933 C 0 0 0 0 0 0 -0.0460 0.1656 -0.3813 N 0 0 0 0 0 0 1.1121 -0.4609 -0.5449 C 0 0 0 0 0 0 2.3378 0.0330 -0.4458 N 0 0 0 0 0 0 -0.7100 5.2590 0.7357 C 0 0 0 0 0 0 0.3540 6.3648 0.5742 C 0 0 2 0 0 0 0.5191 6.5081 -0.4951 H 0 0 0 0 0 0 1.7015 5.9226 1.1831 C 0 0 0 0 0 0 2.2407 4.6217 0.5574 C 0 0 0 0 0 0 -0.1224 7.7013 1.1620 C 0 0 0 0 0 0 4.4286 1.3495 2.2085 N 0 0 0 0 0 0 5.8993 4.5600 -2.1277 H 0 0 0 0 0 0 7.3459 3.9173 -1.3543 H 0 0 0 0 0 0 6.5812 3.0289 -2.6690 H 0 0 0 0 0 0 6.7177 2.7754 1.1068 H 0 0 0 0 0 0 1.0477 -1.5139 -0.7774 H 0 0 0 0 0 0 -1.5641 5.4685 0.0905 H 0 0 0 0 0 0 -1.0911 5.2639 1.7575 H 0 0 0 0 0 0 2.4494 6.7108 1.0888 H 0 0 0 0 0 0 1.5615 5.7625 2.2532 H 0 0 0 0 0 0 3.0451 4.2384 1.1849 H 0 0 0 0 0 0 2.6950 4.8518 -0.4075 H 0 0 0 0 0 0 -0.2911 7.6266 2.2368 H 0 0 0 0 0 0 0.6132 8.4888 0.9953 H 0 0 0 0 0 0 -1.0565 8.0226 0.7000 H 0 0 0 0 0 0 3.6122 0.7797 2.3791 H 0 0 0 0 0 0 5.1085 1.3255 2.9535 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 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03209521 > 17_S_16_19_21_18 > -10.4254 > 0.000106386 > 1 > 17_S_16_19_21_18 > 17_S_16_19_21_18 > ZINC03209521-1604 $$$$ ZINC03209699 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.4460 1.7303 -3.3913 C 0 0 0 0 0 0 7.1617 1.2504 -1.9602 C 0 0 0 0 0 0 8.3855 1.4223 -1.0484 C 0 0 0 0 0 0 5.9330 1.9334 -1.3753 C 0 0 0 0 0 0 5.9054 3.3310 -1.1958 C 0 0 0 0 0 0 4.7660 3.9516 -0.6529 C 0 0 0 0 0 0 3.6396 3.1842 -0.2809 C 0 0 0 0 0 0 3.6643 1.7741 -0.4303 C 0 0 0 0 0 0 4.8135 1.1658 -0.9932 C 0 0 0 0 0 0 2.4784 0.9184 0.0476 C 0 0 2 0 0 0 1.1643 1.7075 -0.0861 C 0 0 0 0 0 0 -0.0612 1.0368 -0.3241 C 0 0 0 0 0 0 -1.2738 1.7485 -0.3865 C 0 0 0 0 0 0 -1.2794 3.1433 -0.2119 C 0 0 0 0 0 0 -0.0692 3.8257 0.0103 C 0 0 0 0 0 0 1.1542 3.1188 0.0608 C 0 0 0 0 0 0 2.4247 3.8729 0.2282 C 0 0 0 0 0 0 2.4544 5.0216 0.6719 O 0 0 0 0 0 0 2.6959 0.4722 1.5353 C 0 0 0 0 0 0 1.5294 -0.3441 2.1320 C 0 0 0 0 0 0 4.0258 -0.2696 1.7894 C 0 0 0 0 0 0 2.4044 -0.2684 -0.7149 O 0 0 0 0 0 0 7.6798 2.7946 -3.4224 H 0 0 0 0 0 0 8.2907 1.1943 -3.8247 H 0 0 0 0 0 0 6.5835 1.5614 -4.0367 H 0 0 0 0 0 0 6.9525 0.1810 -2.0173 H 0 0 0 0 0 0 9.2479 0.8839 -1.4419 H 0 0 0 0 0 0 8.6686 2.4699 -0.9452 H 0 0 0 0 0 0 8.1833 1.0341 -0.0495 H 0 0 0 0 0 0 6.7563 3.9340 -1.4777 H 0 0 0 0 0 0 4.7532 5.0267 -0.5351 H 0 0 0 0 0 0 4.8480 0.0912 -1.1033 H 0 0 0 0 0 0 -0.0805 -0.0387 -0.4314 H 0 0 0 0 0 0 -2.2015 1.2213 -0.5573 H 0 0 0 0 0 0 -2.2101 3.6911 -0.2541 H 0 0 0 0 0 0 -0.0798 4.9010 0.1276 H 0 0 0 0 0 0 2.7507 1.3855 2.1296 H 0 0 0 0 0 0 1.3420 -1.2490 1.5534 H 0 0 0 0 0 0 1.7437 -0.6476 3.1565 H 0 0 0 0 0 0 0.6054 0.2317 2.1665 H 0 0 0 0 0 0 4.1128 -0.5785 2.8310 H 0 0 0 0 0 0 4.1040 -1.1656 1.1731 H 0 0 0 0 0 0 4.8898 0.3601 1.5802 H 0 0 0 0 0 0 2.2845 -0.0045 -1.6137 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 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03209699 > 10_R_22_8_11_19 > 17.0636 > 0.000115071 > 1 > 10_R_22_8_11_19 > 10_R_22_8_11_19 > ZINC03209699-1605 $$$$ ZINC03213384 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.6059 5.8172 0.1006 C 0 0 0 0 0 0 2.7208 4.2901 0.0354 C 0 0 0 0 0 0 1.3513 3.5961 0.0619 C 0 0 0 0 0 0 1.4655 2.0664 -0.0042 C 0 0 0 0 0 0 0.0979 1.3708 0.0189 C 0 0 0 0 0 0 0.2396 -0.0752 -0.0571 N 0 0 0 0 0 0 0.3121 -0.8722 1.1570 C 0 0 0 0 0 0 0.2700 -2.2831 0.6065 C 0 0 0 0 0 0 0.3132 -3.2921 1.3116 O 0 0 0 0 0 0 0.1816 -2.2009 -0.8575 C 0 0 0 0 0 0 0.1473 -0.8865 -1.1739 C 0 0 0 0 0 0 0.0591 -0.4086 -2.4657 N 0 0 0 0 0 0 0.0262 -3.3501 -1.7767 C 0 0 0 0 0 0 -0.9490 -3.3293 -2.7993 C 0 0 0 0 0 0 -1.0800 -4.4220 -3.6786 C 0 0 0 0 0 0 -0.2373 -5.5418 -3.5414 C 0 0 0 0 0 0 0.7340 -5.5701 -2.5222 C 0 0 0 0 0 0 0.8656 -4.4780 -1.6422 C 0 0 0 0 0 0 3.5919 6.2824 0.0803 H 0 0 0 0 0 0 2.0383 6.2080 -0.7445 H 0 0 0 0 0 0 2.1079 6.1378 1.0162 H 0 0 0 0 0 0 3.3268 3.9397 0.8721 H 0 0 0 0 0 0 3.2580 4.0089 -0.8716 H 0 0 0 0 0 0 0.7479 3.9511 -0.7748 H 0 0 0 0 0 0 0.8173 3.8808 0.9697 H 0 0 0 0 0 0 2.0679 1.7096 0.8322 H 0 0 0 0 0 0 1.9994 1.7789 -0.9110 H 0 0 0 0 0 0 -0.5196 1.7188 -0.8102 H 0 0 0 0 0 0 -0.4414 1.6342 0.9301 H 0 0 0 0 0 0 1.2414 -0.6963 1.6982 H 0 0 0 0 0 0 -0.5395 -0.6907 1.8124 H 0 0 0 0 0 0 0.2699 0.5562 -2.6736 H 0 0 0 0 0 0 0.1941 -1.0476 -3.2388 H 0 0 0 0 0 0 -1.6103 -2.4807 -2.9010 H 0 0 0 0 0 0 -1.8315 -4.4032 -4.4545 H 0 0 0 0 0 0 -0.3395 -6.3816 -4.2136 H 0 0 0 0 0 0 1.3775 -6.4307 -2.4115 H 0 0 0 0 0 0 1.6117 -4.5102 -0.8608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 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 12 32 1 0 0 0 12 33 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 38 1 0 0 0 M END > ZINC03213384 > 36.8816 > 6.35646e-05 > 1 > ZINC03213384-1606 $$$$ ZINC03218569 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.8227 -6.0032 4.3288 C 0 0 0 0 0 0 2.0164 -7.2511 4.9547 C 0 0 0 0 0 0 2.8437 -7.3647 6.0952 C 0 0 0 0 0 0 3.4750 -6.2005 6.5909 C 0 0 0 0 0 0 3.2801 -4.9519 5.9655 C 0 0 0 0 0 0 2.4430 -4.8379 4.8306 C 0 0 0 0 0 0 2.2279 -3.5367 4.1526 C 0 0 0 0 0 0 2.0442 -3.3854 2.9026 N 0 0 0 0 0 0 1.8446 -2.1659 2.3498 C 0 0 0 0 0 0 0.7677 -1.7791 1.6564 N 0 0 0 0 0 0 0.8688 -0.4759 1.1703 C 0 0 0 0 0 0 2.0511 0.1390 1.4761 C 0 0 0 0 0 0 3.0994 -0.9102 2.3847 S 0 0 0 0 0 0 2.4133 1.5283 1.0706 C 0 0 0 0 0 0 1.4866 2.0458 -0.0498 C 0 0 0 0 0 0 0.0052 1.6786 0.2013 C 0 0 0 0 0 0 -0.2179 0.1566 0.3552 C 0 0 0 0 0 0 2.1753 -2.4909 5.0497 O 0 0 0 0 0 0 3.0489 -8.6726 6.7522 N 0 3 0 0 0 0 3.7733 -8.7142 7.7415 O 0 0 0 0 0 0 2.4831 -9.6532 6.2800 O 0 5 0 0 0 0 1.1886 -5.9402 3.4542 H 0 0 0 0 0 0 1.5273 -8.1270 4.5519 H 0 0 0 0 0 0 4.1222 -6.2666 7.4543 H 0 0 0 0 0 0 3.8019 -4.0893 6.3559 H 0 0 0 0 0 0 2.3309 2.1797 1.9412 H 0 0 0 0 0 0 3.4543 1.5702 0.7486 H 0 0 0 0 0 0 1.7943 1.5989 -0.9963 H 0 0 0 0 0 0 1.6053 3.1233 -0.1679 H 0 0 0 0 0 0 -0.6327 2.0724 -0.5902 H 0 0 0 0 0 0 -0.3124 2.1698 1.1221 H 0 0 0 0 0 0 -1.1947 -0.0363 0.7995 H 0 0 0 0 0 0 -0.2354 -0.3058 -0.6319 H 0 0 0 0 0 0 2.1728 -2.9040 5.8972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03218569 > 18.9514 > 5.70278e-05 > 1 > ZINC03218569-1607 $$$$ ZINC03220572 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.1737 0.5052 2.6722 C 0 0 0 0 0 0 -2.8355 1.2626 2.6128 C 0 0 0 0 0 0 -2.0660 0.8842 1.3227 C 0 0 0 0 0 0 -0.7078 1.6249 1.2447 C 0 0 0 0 0 0 -0.9739 3.1488 1.2513 C 0 0 0 0 0 0 -1.7530 3.5792 2.5299 C 0 0 0 0 0 0 -3.0890 2.7904 2.6159 C 0 0 0 0 0 0 -0.8880 3.1739 3.7619 C 0 0 0 0 0 0 -0.6248 1.6584 3.7654 C 0 0 0 0 0 0 -1.9629 0.8977 3.8366 C 0 0 0 0 0 0 0.1347 1.2594 2.4875 C 0 0 0 0 0 0 0.1669 1.3226 4.8839 O 0 0 0 0 0 0 -2.0192 5.1119 2.5844 C 0 0 0 0 0 0 -2.0298 5.6718 3.6817 O 0 0 0 0 0 0 -2.2149 5.9018 1.3304 C 0 0 0 0 0 0 -3.0470 5.4757 0.2672 C 0 0 0 0 0 0 -3.2250 6.2847 -0.8725 C 0 0 0 0 0 0 -2.5917 7.5385 -0.9545 C 0 0 0 0 0 0 -1.7885 7.9877 0.1096 C 0 0 0 0 0 0 -1.6106 7.1775 1.2479 C 0 0 0 0 0 0 0.0415 1.2243 -0.0384 C 0 0 0 0 0 0 -4.7347 0.7578 3.5728 H 0 0 0 0 0 0 -4.8050 0.7426 1.8152 H 0 0 0 0 0 0 -4.0191 -0.5744 2.6753 H 0 0 0 0 0 0 -2.6703 1.1194 0.4449 H 0 0 0 0 0 0 -1.9010 -0.1943 1.2926 H 0 0 0 0 0 0 -0.0314 3.6960 1.1882 H 0 0 0 0 0 0 -1.5227 3.3968 0.3453 H 0 0 0 0 0 0 -3.7502 3.0431 1.7902 H 0 0 0 0 0 0 -3.6286 3.0772 3.5208 H 0 0 0 0 0 0 -1.3877 3.4547 4.6909 H 0 0 0 0 0 0 0.0587 3.7174 3.7507 H 0 0 0 0 0 0 -1.7796 -0.1779 3.8622 H 0 0 0 0 0 0 -2.4905 1.1410 4.7600 H 0 0 0 0 0 0 0.3501 0.1897 2.4995 H 0 0 0 0 0 0 1.1016 1.7640 2.4534 H 0 0 0 0 0 0 -0.2814 1.5943 5.6705 H 0 0 0 0 0 0 -3.5618 4.5303 0.3045 H 0 0 0 0 0 0 -3.8551 5.9463 -1.6825 H 0 0 0 0 0 0 -2.7313 8.1604 -1.8271 H 0 0 0 0 0 0 -1.3130 8.9567 0.0570 H 0 0 0 0 0 0 -1.0014 7.5389 2.0654 H 0 0 0 0 0 0 0.2421 0.1526 -0.0627 H 0 0 0 0 0 0 1.0006 1.7378 -0.1152 H 0 0 0 0 0 0 -0.5348 1.4702 -0.9311 H 0 0 0 0 0 0 1 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 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03220572 > 48.3853 > 0.000110527 > 1 > ZINC03220572-1608 $$$$ ZINC03227931 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 6.7291 9.6482 -0.5820 C 0 0 0 0 0 0 5.2376 9.3792 -0.3499 C 0 0 0 0 0 0 4.8912 7.8853 -0.4100 C 0 0 0 0 0 0 3.3965 7.6280 -0.1765 C 0 0 0 0 0 0 3.1001 6.1985 -0.2397 N 0 0 0 0 0 0 1.8660 5.6622 -0.0691 C 0 0 0 0 0 0 0.4763 6.5379 0.2438 S 0 0 0 0 0 0 1.9612 4.3105 -0.1659 N 0 0 0 0 0 0 0.9132 3.3522 -0.1042 C 0 0 0 0 0 0 -0.1617 3.3964 -1.0205 C 0 0 0 0 0 0 -1.1815 2.4193 -0.9913 C 0 0 0 0 0 0 -1.1004 1.3794 -0.0376 C 0 0 0 0 0 0 -0.0200 1.3146 0.8628 C 0 0 0 0 0 0 0.9936 2.2938 0.8310 C 0 0 0 0 0 0 2.1442 2.2088 1.8188 C 0 0 0 0 0 0 -2.3060 2.4791 -1.9461 N 0 3 0 0 0 0 -2.2849 3.3437 -2.8161 O 0 0 0 0 0 0 -3.2036 1.6496 -1.8343 O 0 5 0 0 0 0 7.0483 9.2920 -1.5620 H 0 0 0 0 0 0 6.9429 10.7165 -0.5334 H 0 0 0 0 0 0 7.3431 9.1541 0.1717 H 0 0 0 0 0 0 4.6543 9.9211 -1.0959 H 0 0 0 0 0 0 4.9458 9.7846 0.6201 H 0 0 0 0 0 0 5.4769 7.3497 0.3386 H 0 0 0 0 0 0 5.1841 7.4871 -1.3827 H 0 0 0 0 0 0 2.8051 8.1549 -0.9277 H 0 0 0 0 0 0 3.0985 8.0184 0.7984 H 0 0 0 0 0 0 3.8730 5.5889 -0.4496 H 0 0 0 0 0 0 2.8877 3.9194 -0.1750 H 0 0 0 0 0 0 -0.2117 4.1938 -1.7485 H 0 0 0 0 0 0 -1.8707 0.6222 0.0020 H 0 0 0 0 0 0 0.0212 0.5079 1.5807 H 0 0 0 0 0 0 3.0835 2.0247 1.2975 H 0 0 0 0 0 0 2.2326 3.1404 2.3794 H 0 0 0 0 0 0 1.9937 1.4028 2.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03227931 > 3.62377 > 0.000121032 > 1 > ZINC03227931-1609 $$$$ ZINC03230700 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1578 3.4583 0.1675 C 0 0 0 0 0 0 1.2531 2.2383 0.8578 C 0 0 0 0 0 0 0.1156 1.4242 1.0113 C 0 0 0 0 0 0 -1.1352 1.8106 0.4646 C 0 0 0 0 0 0 -1.2264 3.0627 -0.2057 C 0 0 0 0 0 0 -0.0800 3.8702 -0.3559 C 0 0 0 0 0 0 -2.5494 3.5895 -0.7513 C 0 0 0 0 0 0 -3.7329 2.6254 -0.5709 C 0 0 0 0 0 0 -3.5660 1.7799 0.6968 C 0 0 0 0 0 0 -2.3190 1.0063 0.5994 N 0 0 0 0 0 0 -2.3135 -0.3495 0.4368 C 0 0 0 0 0 0 -1.2914 -1.0391 0.4916 O 0 0 0 0 0 0 -3.6444 -1.1175 0.2397 C 0 0 0 0 0 0 -3.5261 -2.4329 -0.4551 N 0 3 0 0 0 0 -4.0961 -2.6670 -1.7101 C 0 0 0 0 0 0 -3.9095 -3.9530 -2.1488 C 0 0 0 0 0 0 -3.0210 -4.9012 -0.9968 S 0 0 0 0 0 0 -2.9121 -3.5224 0.0634 C 0 0 0 0 0 0 -2.2630 -3.5095 1.2266 N 0 0 0 0 0 0 2.0306 4.0853 0.0517 H 0 0 0 0 0 0 2.2006 1.9293 1.2754 H 0 0 0 0 0 0 0.2269 0.5059 1.5670 H 0 0 0 0 0 0 -0.1476 4.8201 -0.8672 H 0 0 0 0 0 0 -2.7650 4.5178 -0.2200 H 0 0 0 0 0 0 -2.4351 3.8574 -1.8026 H 0 0 0 0 0 0 -4.6713 3.1813 -0.5586 H 0 0 0 0 0 0 -3.7829 1.9586 -1.4326 H 0 0 0 0 0 0 -3.4745 2.4461 1.5571 H 0 0 0 0 0 0 -4.4615 1.1982 0.9062 H 0 0 0 0 0 0 -4.1161 -1.2828 1.2094 H 0 0 0 0 0 0 -4.3322 -0.5185 -0.3562 H 0 0 0 0 0 0 -4.6162 -1.8603 -2.2169 H 0 0 0 0 0 0 -4.2391 -4.4044 -3.0762 H 0 0 0 0 0 0 -1.7815 -2.6443 1.4601 H 0 0 0 0 0 0 -1.7217 -4.3116 1.5122 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 14 1 M END > ZINC03230700 > 56.8341 > 8.39095e-05 > 1 > ZINC03230700-1610 $$$$ ZINC03231603 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.5689 1.5289 -6.8783 C 0 0 0 0 0 0 -0.5756 1.8949 -8.2368 C 0 0 0 0 0 0 0.0759 3.0681 -8.6649 C 0 0 0 0 0 0 0.7496 3.8904 -7.7285 C 0 0 0 0 0 0 0.7560 3.5095 -6.3669 C 0 0 0 0 0 0 0.0804 2.3468 -5.9334 C 0 0 0 0 0 0 0.1023 1.9311 -4.5754 N 0 0 0 0 0 0 -0.2654 2.6396 -3.4749 C 0 0 0 0 0 0 -0.9512 4.1653 -3.4738 S 0 0 0 0 0 0 -0.0121 1.8860 -2.3736 N 0 0 0 0 0 0 -0.2839 2.2708 -0.9864 C 0 0 0 0 0 0 0.7661 1.6265 -0.0611 C 0 0 0 0 0 0 0.4889 1.9555 1.4145 C 0 0 0 0 0 0 -0.9300 1.5300 1.8237 C 0 0 0 0 0 0 -1.9835 2.1658 0.9033 C 0 0 0 0 0 0 -1.7068 1.8404 -0.5730 C 0 0 0 0 0 0 1.4519 5.1195 -8.1409 N 0 3 0 0 0 0 2.3886 5.4992 -7.4438 O 0 0 0 0 0 0 1.0699 5.7140 -9.1425 O 0 5 0 0 0 0 0.0607 3.3639 -9.9862 F 0 0 0 0 0 0 -1.0777 0.6271 -6.5691 H 0 0 0 0 0 0 -1.0805 1.2742 -8.9624 H 0 0 0 0 0 0 1.2744 4.1298 -5.6493 H 0 0 0 0 0 0 0.3245 0.9599 -4.4323 H 0 0 0 0 0 0 0.4228 0.9869 -2.4955 H 0 0 0 0 0 0 -0.1950 3.3525 -0.8722 H 0 0 0 0 0 0 0.7696 0.5434 -0.1912 H 0 0 0 0 0 0 1.7643 1.9764 -0.3286 H 0 0 0 0 0 0 1.2239 1.4622 2.0515 H 0 0 0 0 0 0 0.6103 3.0274 1.5783 H 0 0 0 0 0 0 -1.1202 1.8156 2.8592 H 0 0 0 0 0 0 -1.0148 0.4431 1.7840 H 0 0 0 0 0 0 -1.9859 3.2481 1.0416 H 0 0 0 0 0 0 -2.9797 1.8191 1.1803 H 0 0 0 0 0 0 -2.4471 2.3425 -1.1978 H 0 0 0 0 0 0 -1.8386 0.7705 -0.7388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03231603 > 12.4568 > 7.61997e-05 > 1 > ZINC03231603-1611 $$$$ ZINC03233024 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.7870 5.1942 1.4938 C 0 0 0 0 0 0 0.6991 3.6671 1.6306 C 0 0 1 0 0 0 1.5298 3.2423 1.0659 H 0 0 0 0 0 0 0.8460 3.2249 3.0977 C 0 0 0 0 0 0 0.5550 1.7465 3.2956 C 0 0 0 0 0 0 -0.1212 1.0209 2.3800 C 0 0 0 0 0 0 -0.6894 1.5700 1.0759 C 0 0 0 0 0 0 -0.6135 3.1177 1.0452 C 0 0 0 0 0 0 0.1067 0.9716 -0.0994 C 0 0 0 0 0 0 -2.1612 1.1381 0.9458 C 0 0 0 0 0 0 1.0583 1.2377 4.4825 N 0 0 0 0 0 0 0.9124 -0.0910 4.8685 N 0 0 0 0 0 0 1.3750 -0.5149 6.0510 C 0 0 0 0 0 0 1.9809 0.2316 6.8246 O 0 0 0 0 0 0 1.1966 -1.9813 6.3501 C 0 0 0 0 0 0 0.0604 -2.6690 5.8555 C 0 0 0 0 0 0 -0.1255 -4.0399 6.1187 C 0 0 0 0 0 0 0.8192 -4.7410 6.8888 C 0 0 0 0 0 0 1.9405 -4.0672 7.4053 C 0 0 0 0 0 0 2.1301 -2.6948 7.1518 C 0 0 0 0 0 0 3.2273 -2.0944 7.7026 O 0 0 0 0 0 0 1.7305 5.5705 1.8902 H 0 0 0 0 0 0 0.7262 5.4992 0.4486 H 0 0 0 0 0 0 -0.0215 5.6901 2.0319 H 0 0 0 0 0 0 0.1426 3.7828 3.7178 H 0 0 0 0 0 0 1.8461 3.4647 3.4621 H 0 0 0 0 0 0 -0.3045 -0.0293 2.5457 H 0 0 0 0 0 0 -0.7544 3.4790 0.0254 H 0 0 0 0 0 0 -1.4409 3.5358 1.6213 H 0 0 0 0 0 0 0.0355 -0.1165 -0.1170 H 0 0 0 0 0 0 1.1658 1.2233 -0.0387 H 0 0 0 0 0 0 -0.2615 1.3371 -1.0586 H 0 0 0 0 0 0 -2.2623 0.0524 0.9286 H 0 0 0 0 0 0 -2.7596 1.5080 1.7796 H 0 0 0 0 0 0 -2.6074 1.5221 0.0276 H 0 0 0 0 0 0 1.5572 1.8270 5.1423 H 0 0 0 0 0 0 0.4809 -0.7089 4.1999 H 0 0 0 0 0 0 -0.6894 -2.1508 5.2758 H 0 0 0 0 0 0 -0.9951 -4.5540 5.7343 H 0 0 0 0 0 0 0.6811 -5.7925 7.0941 H 0 0 0 0 0 0 2.6588 -4.6039 8.0085 H 0 0 0 0 0 0 3.1762 -1.1452 7.6379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 M END > ZINC03233024 > 2_R_4_8_1_3 > 15.7646 > 9.75004e-05 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC03233024-1612 $$$$ ZINC03233025 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.0473 1.2643 2.6143 C 0 0 0 0 0 0 -0.7636 1.5992 1.2979 C 0 0 2 0 0 0 -0.8372 2.6856 1.2356 H 0 0 0 0 0 0 -2.1911 1.0238 1.2727 C 0 0 0 0 0 0 -2.8508 1.1534 -0.0904 C 0 0 0 0 0 0 -2.1365 1.3808 -1.2129 C 0 0 0 0 0 0 -0.6182 1.5084 -1.2720 C 0 0 0 0 0 0 0.0265 1.0980 0.0764 C 0 0 0 0 0 0 -0.2590 2.9666 -1.6151 C 0 0 0 0 0 0 -0.0781 0.5921 -2.3847 C 0 0 0 0 0 0 -4.2308 1.0315 -0.0508 N 0 0 0 0 0 0 -5.0413 1.1404 -1.1764 N 0 0 0 0 0 0 -6.3744 1.0863 -1.0678 C 0 0 0 0 0 0 -6.9376 0.8967 0.0138 O 0 0 0 0 0 0 -7.1527 1.1778 -2.3552 C 0 0 0 0 0 0 -6.6576 1.9657 -3.4242 C 0 0 0 0 0 0 -7.3654 2.0630 -4.6378 C 0 0 0 0 0 0 -8.5841 1.3801 -4.7962 C 0 0 0 0 0 0 -9.0995 0.6122 -3.7365 C 0 0 0 0 0 0 -8.4008 0.5151 -2.5174 C 0 0 0 0 0 0 -8.9676 -0.2271 -1.5196 O 0 0 0 0 0 0 0.9470 1.7108 2.6453 H 0 0 0 0 0 0 -0.6035 1.6440 3.4719 H 0 0 0 0 0 0 0.0682 0.1876 2.7429 H 0 0 0 0 0 0 -2.8029 1.5075 2.0357 H 0 0 0 0 0 0 -2.1595 -0.0382 1.5210 H 0 0 0 0 0 0 -2.6353 1.4779 -2.1646 H 0 0 0 0 0 0 0.0863 0.0098 0.1367 H 0 0 0 0 0 0 1.0578 1.4512 0.1208 H 0 0 0 0 0 0 0.8209 3.1104 -1.6667 H 0 0 0 0 0 0 -0.6729 3.2635 -2.5794 H 0 0 0 0 0 0 -0.6460 3.6631 -0.8709 H 0 0 0 0 0 0 -0.3420 -0.4510 -2.2042 H 0 0 0 0 0 0 -0.4793 0.8649 -3.3614 H 0 0 0 0 0 0 1.0092 0.6474 -2.4513 H 0 0 0 0 0 0 -4.7242 0.8767 0.8234 H 0 0 0 0 0 0 -4.5706 1.2220 -2.0634 H 0 0 0 0 0 0 -5.7328 2.5143 -3.3233 H 0 0 0 0 0 0 -6.9767 2.6654 -5.4467 H 0 0 0 0 0 0 -9.1314 1.4519 -5.7249 H 0 0 0 0 0 0 -10.0431 0.0989 -3.8545 H 0 0 0 0 0 0 -8.5286 -0.0858 -0.6859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 M END > ZINC03233025 > 2_S_4_8_1_3 > 15.7619 > 6.0165e-05 > 1 > 2_S_4_8_1_3 > 2_S_4_8_1_3 > ZINC03233025-1613 $$$$ ZINC03233620 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0307 0.4516 -0.1712 C 0 0 0 0 0 0 -0.4572 0.7606 -0.3877 C 0 0 1 0 0 0 -0.9235 -0.1208 -0.8302 H 0 0 0 0 0 0 -1.1687 1.0627 0.9467 C 0 0 0 0 0 0 -2.5541 1.6800 0.7178 C 0 0 0 0 0 0 -2.4421 3.0046 -0.0545 C 0 0 0 0 0 0 -1.5248 2.8949 -1.2618 C 0 0 0 0 0 0 -0.6472 1.8800 -1.4015 C 0 0 0 0 0 0 -1.7025 3.9056 -2.1930 N 0 0 0 0 0 0 -0.9902 3.9504 -3.4058 N 0 0 0 0 0 0 -1.6918 3.8076 -4.5925 C 0 0 0 0 0 0 -1.2551 4.3583 -5.7245 N 0 0 0 0 0 0 -2.1374 4.0578 -6.7583 C 0 0 0 0 0 0 -2.0201 4.4581 -8.1071 C 0 0 0 0 0 0 -2.9842 4.0915 -9.0670 C 0 0 0 0 0 0 -4.0934 3.3109 -8.6892 C 0 0 0 0 0 0 -4.2392 2.8964 -7.3518 C 0 0 0 0 0 0 -3.2705 3.2682 -6.4009 C 0 0 0 0 0 0 -3.2062 2.8924 -4.6824 S 0 0 0 0 0 0 1.5591 1.3144 0.2359 H 0 0 0 0 0 0 1.1626 -0.3785 0.5233 H 0 0 0 0 0 0 1.5167 0.1763 -1.1077 H 0 0 0 0 0 0 -1.2558 0.1502 1.5376 H 0 0 0 0 0 0 -0.5685 1.7555 1.5387 H 0 0 0 0 0 0 -3.0580 1.8452 1.6705 H 0 0 0 0 0 0 -3.1738 0.9799 0.1558 H 0 0 0 0 0 0 -2.0309 3.7697 0.6053 H 0 0 0 0 0 0 -3.4329 3.3457 -0.3574 H 0 0 0 0 0 0 -0.0319 1.8203 -2.2875 H 0 0 0 0 0 0 -2.4213 4.6022 -2.0383 H 0 0 0 0 0 0 -0.1592 4.5248 -3.4489 H 0 0 0 0 0 0 -1.1694 5.0557 -8.3957 H 0 0 0 0 0 0 -2.8716 4.4095 -10.0943 H 0 0 0 0 0 0 -4.8322 3.0297 -9.4283 H 0 0 0 0 0 0 -5.0853 2.2960 -7.0503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03233620 > 2_S_8_4_1_3 > -4.47203 > 0.000184189 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03233620-1614 $$$$ ZINC03233621 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.0611 -6.0962 0.9833 C 0 0 0 0 0 0 4.7432 -5.0376 0.1056 C 0 0 2 0 0 0 4.7710 -5.4148 -0.9177 H 0 0 0 0 0 0 6.1935 -4.7799 0.5617 C 0 0 0 0 0 0 6.7713 -3.5183 -0.0914 C 0 0 0 0 0 0 5.9429 -2.2792 0.2850 C 0 0 0 0 0 0 4.4479 -2.5133 0.1386 C 0 0 0 0 0 0 3.9256 -3.7545 0.0509 C 0 0 0 0 0 0 3.7055 -1.3448 0.0862 N 0 0 0 0 0 0 2.3079 -1.3266 -0.0354 N 0 0 0 0 0 0 1.6910 -0.0849 -0.0162 C 0 0 0 0 0 0 2.3622 1.0640 -0.1610 N 0 0 0 0 0 0 1.4687 2.1290 -0.1086 C 0 0 0 0 0 0 1.7849 3.5000 -0.2227 C 0 0 0 0 0 0 0.7859 4.4910 -0.1510 C 0 0 0 0 0 0 -0.5596 4.1226 0.0387 C 0 0 0 0 0 0 -0.9076 2.7636 0.1562 C 0 0 0 0 0 0 0.0978 1.7813 0.0830 C 0 0 0 0 0 0 -0.0568 0.0302 0.1968 S 0 0 0 0 0 0 3.9710 -5.7566 2.0158 H 0 0 0 0 0 0 3.0591 -6.3256 0.6197 H 0 0 0 0 0 0 4.6289 -7.0271 0.9876 H 0 0 0 0 0 0 6.8171 -5.6438 0.3284 H 0 0 0 0 0 0 6.2266 -4.6612 1.6459 H 0 0 0 0 0 0 6.7748 -3.6405 -1.1755 H 0 0 0 0 0 0 7.8101 -3.3771 0.2083 H 0 0 0 0 0 0 6.2546 -1.4235 -0.3155 H 0 0 0 0 0 0 6.1367 -2.0213 1.3270 H 0 0 0 0 0 0 2.8636 -3.8877 -0.0848 H 0 0 0 0 0 0 4.1608 -0.4366 0.1008 H 0 0 0 0 0 0 1.7816 -2.1279 0.2826 H 0 0 0 0 0 0 2.8164 3.7812 -0.3687 H 0 0 0 0 0 0 1.0533 5.5347 -0.2419 H 0 0 0 0 0 0 -1.3250 4.8858 0.0931 H 0 0 0 0 0 0 -1.9373 2.4706 0.3011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03233621 > 2_R_8_4_1_3 > -7.69502 > 0.000148839 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03233621-1615 $$$$ ZINC03233624 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 6.4896 2.0955 -1.5503 C 0 0 0 0 0 0 5.2599 2.9831 -1.2943 C 0 0 0 0 0 0 5.1876 4.1059 -2.3400 C 0 0 0 0 0 0 3.9444 2.1782 -1.2706 C 0 0 0 0 0 0 3.8290 1.1990 -0.0855 C 0 0 0 0 0 0 2.5093 0.4468 -0.0593 C 0 0 0 0 0 0 2.4573 -0.8970 -0.0915 C 0 0 0 0 0 0 1.3921 1.2637 -0.0037 N 0 0 0 0 0 0 0.0903 0.7780 -0.0135 N 0 0 0 0 0 0 -0.9496 1.6199 0.0139 C 0 0 0 0 0 0 -0.8065 2.8419 0.0557 O 0 0 0 0 0 0 -2.3017 0.9671 -0.0041 C 0 0 0 0 0 0 -2.5807 -0.0630 0.9257 C 0 0 0 0 0 0 -3.8439 -0.6844 0.9541 C 0 0 0 0 0 0 -4.8445 -0.2790 0.0529 C 0 0 0 0 0 0 -4.5789 0.7461 -0.8740 C 0 0 0 0 0 0 -3.3169 1.3733 -0.9099 C 0 0 0 0 0 0 -3.0591 2.5961 -2.1070 Cl 0 0 0 0 0 0 6.3983 1.5510 -2.4907 H 0 0 0 0 0 0 7.4002 2.6932 -1.6021 H 0 0 0 0 0 0 6.6358 1.3657 -0.7546 H 0 0 0 0 0 0 5.3851 3.4577 -0.3196 H 0 0 0 0 0 0 4.3532 4.7795 -2.1410 H 0 0 0 0 0 0 6.0971 4.7076 -2.3377 H 0 0 0 0 0 0 5.0573 3.7052 -3.3459 H 0 0 0 0 0 0 3.8294 1.6307 -2.2073 H 0 0 0 0 0 0 3.1125 2.8824 -1.2341 H 0 0 0 0 0 0 3.9387 1.7376 0.8569 H 0 0 0 0 0 0 4.6454 0.4774 -0.1170 H 0 0 0 0 0 0 3.3646 -1.4824 -0.1372 H 0 0 0 0 0 0 1.5291 -1.4461 -0.0742 H 0 0 0 0 0 0 1.4732 2.2768 0.0045 H 0 0 0 0 0 0 -0.0147 -0.2217 -0.0793 H 0 0 0 0 0 0 -1.8279 -0.3702 1.6380 H 0 0 0 0 0 0 -4.0483 -1.4662 1.6724 H 0 0 0 0 0 0 -5.8164 -0.7510 0.0725 H 0 0 0 0 0 0 -5.3469 1.0551 -1.5682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 M END > ZINC03233624 > 3.52229 > 5.95821e-05 > 1 > ZINC03233624-1616 $$$$ ZINC03233625 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3898 1.3606 -0.3462 C 0 0 0 0 0 0 0.1535 -0.1433 -0.1494 C 0 0 1 0 0 0 0.5408 -0.6627 -1.0273 H 0 0 0 0 0 0 0.9044 -0.6711 1.0895 C 0 0 0 0 0 0 0.4296 -2.0767 1.4770 C 0 0 0 0 0 0 -1.0700 -2.0732 1.8141 C 0 0 0 0 0 0 -1.8959 -1.3241 0.7803 C 0 0 0 0 0 0 -1.3331 -0.4670 -0.0976 C 0 0 0 0 0 0 -3.2482 -1.6206 0.8305 N 0 0 0 0 0 0 -4.1909 -1.0444 -0.0142 N 0 0 0 0 0 0 -5.4940 -1.3050 0.1440 C 0 0 0 0 0 0 -5.9145 -2.0495 1.0290 O 0 0 0 0 0 0 -6.4062 -0.6188 -0.8283 C 0 0 0 0 0 0 -6.2957 0.7798 -1.0138 C 0 0 0 0 0 0 -7.1539 1.4562 -1.9022 C 0 0 0 0 0 0 -8.1340 0.7394 -2.6123 C 0 0 0 0 0 0 -8.2523 -0.6516 -2.4326 C 0 0 0 0 0 0 -7.3969 -1.3356 -1.5458 C 0 0 0 0 0 0 -7.6035 -3.3433 -1.3918 Br 0 0 0 0 0 0 1.4547 1.5831 -0.4220 H 0 0 0 0 0 0 -0.0847 1.7207 -1.2595 H 0 0 0 0 0 0 -0.0112 1.9379 0.4878 H 0 0 0 0 0 0 1.9787 -0.6760 0.9008 H 0 0 0 0 0 0 0.7451 -0.0004 1.9353 H 0 0 0 0 0 0 0.6187 -2.7644 0.6515 H 0 0 0 0 0 0 1.0016 -2.4493 2.3275 H 0 0 0 0 0 0 -1.4310 -3.0970 1.9232 H 0 0 0 0 0 0 -1.2186 -1.5825 2.7771 H 0 0 0 0 0 0 -1.9368 0.0380 -0.8354 H 0 0 0 0 0 0 -3.6269 -2.2675 1.5166 H 0 0 0 0 0 0 -3.8361 -0.4601 -0.7543 H 0 0 0 0 0 0 -5.5609 1.3455 -0.4583 H 0 0 0 0 0 0 -7.0663 2.5259 -2.0330 H 0 0 0 0 0 0 -8.7965 1.2543 -3.2932 H 0 0 0 0 0 0 -9.0014 -1.2050 -2.9799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03233625 > 2_S_8_4_1_3 > 11.5396 > 8.75049e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03233625-1617 $$$$ ZINC03233626 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6357 -2.5239 0.6708 C 0 0 0 0 0 0 3.7212 -1.1814 -0.0686 C 0 0 2 0 0 0 3.8725 -1.3900 -1.1288 H 0 0 0 0 0 0 4.9149 -0.3423 0.4296 C 0 0 0 0 0 0 4.8264 1.1073 -0.0624 C 0 0 0 0 0 0 3.5436 1.7810 0.4507 C 0 0 0 0 0 0 2.3130 0.9086 0.2593 C 0 0 0 0 0 0 2.4080 -0.4166 0.0209 C 0 0 0 0 0 0 1.1198 1.6076 0.3419 N 0 0 0 0 0 0 -0.1290 1.0103 0.2084 N 0 0 0 0 0 0 -1.2464 1.7247 0.3878 C 0 0 0 0 0 0 -1.2246 2.9205 0.6774 O 0 0 0 0 0 0 -2.5268 0.9627 0.2193 C 0 0 0 0 0 0 -2.7086 -0.2514 0.9233 C 0 0 0 0 0 0 -3.9094 -0.9775 0.8041 C 0 0 0 0 0 0 -4.9421 -0.4939 -0.0195 C 0 0 0 0 0 0 -4.7706 0.7137 -0.7220 C 0 0 0 0 0 0 -3.5718 1.4457 -0.6083 C 0 0 0 0 0 0 -3.3926 3.1427 -1.6970 Br 0 0 0 0 0 0 2.8338 -3.1461 0.2723 H 0 0 0 0 0 0 4.5650 -3.0858 0.5712 H 0 0 0 0 0 0 3.4478 -2.3794 1.7354 H 0 0 0 0 0 0 4.9407 -0.3425 1.5205 H 0 0 0 0 0 0 5.8517 -0.7942 0.1011 H 0 0 0 0 0 0 5.7000 1.6727 0.2638 H 0 0 0 0 0 0 4.8376 1.1219 -1.1532 H 0 0 0 0 0 0 3.4074 2.7468 -0.0381 H 0 0 0 0 0 0 3.6471 1.9800 1.5184 H 0 0 0 0 0 0 1.5212 -1.0118 -0.1315 H 0 0 0 0 0 0 1.0987 2.6056 0.5321 H 0 0 0 0 0 0 -0.1382 0.0387 -0.0579 H 0 0 0 0 0 0 -1.9312 -0.6230 1.5761 H 0 0 0 0 0 0 -4.0420 -1.9009 1.3506 H 0 0 0 0 0 0 -5.8663 -1.0462 -0.1123 H 0 0 0 0 0 0 -5.5606 1.0850 -1.3584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03233626 > 2_R_8_4_1_3 > 11.5396 > 0.00012408 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03233626-1618 $$$$ ZINC03233630 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 5.3727 3.3723 -3.0478 C 0 0 0 0 0 0 5.2293 2.8808 -1.6030 C 0 0 0 0 0 0 3.8935 2.1652 -1.3560 C 0 0 0 0 0 0 3.7514 1.6732 0.0956 C 0 0 0 0 0 0 2.4736 0.8898 0.3455 C 0 0 0 0 0 0 2.4912 -0.3389 0.8928 C 0 0 0 0 0 0 1.3180 1.5476 -0.0423 N 0 0 0 0 0 0 0.0507 0.9866 0.0568 N 0 0 0 0 0 0 -1.0106 1.6086 -0.4699 C 0 0 0 0 0 0 -0.9190 2.6860 -1.0575 O 0 0 0 0 0 0 -2.3190 0.8956 -0.3012 C 0 0 0 0 0 0 -2.4212 -0.4641 -0.6798 C 0 0 0 0 0 0 -3.6427 -1.1540 -0.5560 C 0 0 0 0 0 0 -4.7758 -0.4885 -0.0541 C 0 0 0 0 0 0 -4.6838 0.8644 0.3231 C 0 0 0 0 0 0 -3.4649 1.5614 0.2027 C 0 0 0 0 0 0 -3.4122 3.4884 0.8201 Br 0 0 0 0 0 0 6.3290 3.8752 -3.1947 H 0 0 0 0 0 0 5.3227 2.5430 -3.7542 H 0 0 0 0 0 0 4.5837 4.0797 -3.3051 H 0 0 0 0 0 0 5.3218 3.7297 -0.9240 H 0 0 0 0 0 0 6.0556 2.2082 -1.3690 H 0 0 0 0 0 0 3.8065 1.3145 -2.0337 H 0 0 0 0 0 0 3.0770 2.8431 -1.6068 H 0 0 0 0 0 0 3.7804 2.5189 0.7845 H 0 0 0 0 0 0 4.6103 1.0492 0.3478 H 0 0 0 0 0 0 3.4256 -0.8034 1.1738 H 0 0 0 0 0 0 1.5944 -0.9099 1.0749 H 0 0 0 0 0 0 1.3498 2.4649 -0.4787 H 0 0 0 0 0 0 -0.0166 0.1193 0.5649 H 0 0 0 0 0 0 -1.5633 -0.9808 -1.0867 H 0 0 0 0 0 0 -3.7130 -2.1910 -0.8536 H 0 0 0 0 0 0 -5.7159 -1.0129 0.0404 H 0 0 0 0 0 0 -5.5514 1.3766 0.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 M END > ZINC03233630 > 3.36023 > 8.4177e-05 > 1 > ZINC03233630-1619 $$$$ ZINC03233702 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.9988 8.0979 1.1544 C 0 0 0 0 0 0 -5.0921 8.7018 0.0729 C 0 0 1 0 0 0 -5.5689 8.5400 -0.8950 H 0 0 0 0 0 0 -4.9170 10.2206 0.2727 C 0 0 0 0 0 0 -3.7780 10.7729 -0.5928 C 0 0 0 0 0 0 -2.4426 10.1038 -0.2302 C 0 0 0 0 0 0 -2.5607 8.5915 -0.1239 C 0 0 0 0 0 0 -3.7555 7.9765 0.0042 C 0 0 0 0 0 0 -1.3428 7.9344 -0.1886 N 0 0 0 0 0 0 -1.2143 6.5508 -0.1235 N 0 0 0 0 0 0 -0.0165 5.9709 -0.2606 C 0 0 0 0 0 0 1.0174 6.6208 -0.4156 O 0 0 0 0 0 0 0.0083 4.4740 -0.1343 C 0 0 0 0 0 0 1.1390 3.8378 0.4250 C 0 0 0 0 0 0 1.1874 2.4339 0.5377 C 0 0 0 0 0 0 0.1091 1.6531 0.0814 C 0 0 0 0 0 0 -1.0149 2.2763 -0.4930 C 0 0 0 0 0 0 -1.0651 3.6805 -0.6059 C 0 0 0 0 0 0 0.1668 -0.0648 0.2185 Cl 0 0 0 0 0 0 -5.5550 8.1976 2.1457 H 0 0 0 0 0 0 -6.9695 8.5946 1.1740 H 0 0 0 0 0 0 -6.1784 7.0374 0.9751 H 0 0 0 0 0 0 -5.8494 10.7374 0.0417 H 0 0 0 0 0 0 -4.6991 10.4357 1.3201 H 0 0 0 0 0 0 -4.0034 10.5964 -1.6455 H 0 0 0 0 0 0 -3.6984 11.8536 -0.4702 H 0 0 0 0 0 0 -2.1061 10.4794 0.7372 H 0 0 0 0 0 0 -1.6775 10.3777 -0.9581 H 0 0 0 0 0 0 -3.8164 6.9006 0.0554 H 0 0 0 0 0 0 -0.4700 8.4412 -0.3045 H 0 0 0 0 0 0 -2.0535 6.0288 0.0704 H 0 0 0 0 0 0 1.9747 4.4314 0.7700 H 0 0 0 0 0 0 2.0535 1.9548 0.9705 H 0 0 0 0 0 0 -1.8351 1.6724 -0.8530 H 0 0 0 0 0 0 -1.9278 4.1365 -1.0696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03233702 > 2_S_8_4_1_3 > 6.29953 > 0.000125883 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03233702-1620 $$$$ ZINC03233703 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1925 1.6941 0.2572 C 0 0 0 0 0 0 0.1009 0.1642 0.1707 C 0 0 2 0 0 0 -0.9533 -0.1130 0.2162 H 0 0 0 0 0 0 0.8247 -0.5083 1.3544 C 0 0 0 0 0 0 1.0148 -2.0110 1.1157 C 0 0 0 0 0 0 1.8603 -2.2614 -0.1432 C 0 0 0 0 0 0 1.4012 -1.4248 -1.3271 C 0 0 0 0 0 0 0.6068 -0.3446 -1.1720 C 0 0 0 0 0 0 1.8617 -1.8915 -2.5476 N 0 0 0 0 0 0 1.5561 -1.2884 -3.7633 N 0 0 0 0 0 0 1.9745 -1.8262 -4.9145 C 0 0 0 0 0 0 2.6656 -2.8443 -4.9546 O 0 0 0 0 0 0 1.6188 -1.0689 -6.1623 C 0 0 0 0 0 0 0.3909 -0.3730 -6.2727 C 0 0 0 0 0 0 0.0690 0.3179 -7.4585 C 0 0 0 0 0 0 0.9636 0.3118 -8.5453 C 0 0 0 0 0 0 2.1791 -0.3910 -8.4494 C 0 0 0 0 0 0 2.5022 -1.0828 -7.2649 C 0 0 0 0 0 0 0.5666 1.1587 -9.9940 Cl 0 0 0 0 0 0 1.2257 2.0349 0.1800 H 0 0 0 0 0 0 -0.3762 2.1716 -0.5413 H 0 0 0 0 0 0 -0.2068 2.0575 1.2046 H 0 0 0 0 0 0 1.8034 -0.0488 1.5020 H 0 0 0 0 0 0 0.2663 -0.3417 2.2765 H 0 0 0 0 0 0 1.4887 -2.4755 1.9811 H 0 0 0 0 0 0 0.0396 -2.4871 1.0039 H 0 0 0 0 0 0 2.8984 -1.9992 0.0660 H 0 0 0 0 0 0 1.8481 -3.3225 -0.3967 H 0 0 0 0 0 0 0.2753 0.2207 -2.0290 H 0 0 0 0 0 0 2.4432 -2.7218 -2.6149 H 0 0 0 0 0 0 1.0479 -0.4199 -3.7204 H 0 0 0 0 0 0 -0.3198 -0.3731 -5.4591 H 0 0 0 0 0 0 -0.8684 0.8486 -7.5408 H 0 0 0 0 0 0 2.8615 -0.4026 -9.2868 H 0 0 0 0 0 0 3.4341 -1.6278 -7.2009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03233703 > 2_R_8_4_1_3 > 6.29984 > 0.000165258 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03233703-1621 $$$$ ZINC03236879 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2302 -4.5061 -0.6336 C 0 0 0 0 0 0 0.2437 -2.9824 -0.6108 C 0 0 0 0 0 0 1.2929 -2.3997 -0.8800 O 0 0 0 0 0 0 -0.9985 -2.2480 -0.2400 C 0 0 0 0 0 0 -1.1722 -0.8611 0.0658 C 0 0 0 0 0 0 -2.5011 -0.6309 0.3001 C 0 0 0 0 0 0 -3.2025 -1.8140 0.1773 N 0 0 0 0 0 0 -2.2687 -2.7800 -0.1673 C 0 0 0 0 0 0 -2.6435 -4.0713 -0.4002 O 0 0 0 0 0 0 -4.6303 -1.9983 0.3596 C 0 0 0 0 0 0 -3.0782 0.5933 0.6166 N 0 0 0 0 0 0 -0.0922 0.1172 0.1182 C 0 0 0 0 0 0 0.0220 1.1509 -0.7273 N 0 0 0 0 0 0 1.1596 1.8862 -0.4175 C 0 0 0 0 0 0 1.6277 3.0332 -1.0936 C 0 0 0 0 0 0 2.7952 3.7038 -0.6781 C 0 0 0 0 0 0 3.5185 3.2352 0.4353 C 0 0 0 0 0 0 3.0746 2.0951 1.1323 C 0 0 0 0 0 0 1.9079 1.4326 0.7077 C 0 0 0 0 0 0 1.1361 0.0058 1.3895 S 0 0 0 0 0 0 -0.3594 -4.8629 -1.4772 H 0 0 0 0 0 0 1.2445 -4.8917 -0.7305 H 0 0 0 0 0 0 -0.2027 -4.8944 0.2876 H 0 0 0 0 0 0 -3.5868 -4.1103 -0.4136 H 0 0 0 0 0 0 -5.1343 -1.9103 -0.6027 H 0 0 0 0 0 0 -4.8320 -2.9783 0.7910 H 0 0 0 0 0 0 -5.0233 -1.2415 1.0383 H 0 0 0 0 0 0 -2.5120 1.4316 0.5643 H 0 0 0 0 0 0 -4.0648 0.7719 0.7209 H 0 0 0 0 0 0 1.0715 3.3876 -1.9471 H 0 0 0 0 0 0 3.1356 4.5779 -1.2155 H 0 0 0 0 0 0 4.4158 3.7499 0.7522 H 0 0 0 0 0 0 3.6209 1.7225 1.9861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC03236879 > 12.5884 > 7.71567e-05 > 1 > ZINC03236879-1622 $$$$ ZINC03239531 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.6706 11.6475 -0.5018 C 0 0 0 0 0 0 -3.7482 10.1201 -0.6403 C 0 0 1 0 0 0 -3.9043 9.8973 -1.6965 H 0 0 0 0 0 0 -2.4340 9.4487 -0.2023 C 0 0 0 0 0 0 -2.5468 7.9350 -0.1260 C 0 0 0 0 0 0 -3.7407 7.3079 -0.0676 C 0 0 0 0 0 0 -5.0954 8.0074 -0.0439 C 0 0 0 0 0 0 -4.9278 9.5353 0.1559 C 0 0 0 0 0 0 -5.8232 7.7177 -1.3704 C 0 0 0 0 0 0 -5.9356 7.4401 1.1144 C 0 0 0 0 0 0 -1.3216 7.2873 -0.1393 N 0 0 0 0 0 0 -1.1859 5.9033 -0.1035 N 0 0 0 0 0 0 0.0210 5.3335 -0.1946 C 0 0 0 0 0 0 1.0572 5.9939 -0.2781 O 0 0 0 0 0 0 0.0457 3.8346 -0.1084 C 0 0 0 0 0 0 1.1458 3.1866 0.4957 C 0 0 0 0 0 0 1.1922 1.7808 0.5748 C 0 0 0 0 0 0 0.1422 1.0107 0.0399 C 0 0 0 0 0 0 -0.9502 1.6461 -0.5804 C 0 0 0 0 0 0 -0.9974 3.0522 -0.6593 C 0 0 0 0 0 0 -3.5201 11.9467 0.5360 H 0 0 0 0 0 0 -2.8459 12.0538 -1.0881 H 0 0 0 0 0 0 -4.5874 12.1211 -0.8543 H 0 0 0 0 0 0 -2.1560 9.8061 0.7904 H 0 0 0 0 0 0 -1.6253 9.7330 -0.8773 H 0 0 0 0 0 0 -3.7870 6.2308 -0.0247 H 0 0 0 0 0 0 -5.8536 10.0504 -0.1045 H 0 0 0 0 0 0 -4.7603 9.7494 1.2130 H 0 0 0 0 0 0 -5.9837 6.6484 -1.5122 H 0 0 0 0 0 0 -6.8005 8.2006 -1.4036 H 0 0 0 0 0 0 -5.2534 8.0739 -2.2289 H 0 0 0 0 0 0 -5.4401 7.5883 2.0749 H 0 0 0 0 0 0 -6.9111 7.9246 1.1714 H 0 0 0 0 0 0 -6.1088 6.3695 0.9994 H 0 0 0 0 0 0 -0.4477 7.8012 -0.2026 H 0 0 0 0 0 0 -2.0289 5.3688 0.0303 H 0 0 0 0 0 0 1.9587 3.7734 0.9014 H 0 0 0 0 0 0 2.0364 1.2946 1.0424 H 0 0 0 0 0 0 0.1799 -0.0677 0.0978 H 0 0 0 0 0 0 -1.7487 1.0529 -1.0026 H 0 0 0 0 0 0 -1.8340 3.5198 -1.1580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 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 7 9 1 0 0 0 7 10 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03239531 > 2_R_4_8_1_3 > 8.70091 > 0.00011521 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC03239531-1623 $$$$ ZINC03239532 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 10.9834 -0.7313 -0.3531 C 0 0 0 0 0 0 9.7145 0.0584 0.0000 C 0 0 2 0 0 0 9.6704 0.1328 1.0872 H 0 0 0 0 0 0 8.4467 -0.6722 -0.4781 C 0 0 0 0 0 0 7.1933 0.1751 -0.3343 C 0 0 0 0 0 0 7.2484 1.5151 -0.1815 C 0 0 0 0 0 0 8.5304 2.3403 -0.1575 C 0 0 0 0 0 0 9.7505 1.4830 -0.5804 C 0 0 0 0 0 0 8.7332 2.8950 1.2653 C 0 0 0 0 0 0 8.3872 3.5228 -1.1326 C 0 0 0 0 0 0 6.0203 -0.5624 -0.3645 N 0 0 0 0 0 0 4.7553 0.0046 -0.2484 N 0 0 0 0 0 0 3.6569 -0.7535 -0.3390 C 0 0 0 0 0 0 3.7093 -1.9743 -0.4929 O 0 0 0 0 0 0 2.3495 -0.0364 -0.1614 C 0 0 0 0 0 0 1.2638 -0.7020 0.4492 C 0 0 0 0 0 0 0.0261 -0.0494 0.6134 C 0 0 0 0 0 0 -0.1387 1.2722 0.1576 C 0 0 0 0 0 0 0.9318 1.9384 -0.4687 C 0 0 0 0 0 0 2.1702 1.2863 -0.6325 C 0 0 0 0 0 0 11.0974 -0.8412 -1.4321 H 0 0 0 0 0 0 11.8754 -0.2316 0.0259 H 0 0 0 0 0 0 10.9580 -1.7307 0.0822 H 0 0 0 0 0 0 8.3302 -1.6125 0.0629 H 0 0 0 0 0 0 8.5498 -0.9270 -1.5339 H 0 0 0 0 0 0 6.3401 2.0874 -0.0737 H 0 0 0 0 0 0 10.6767 1.9848 -0.2966 H 0 0 0 0 0 0 9.7815 1.4031 -1.6685 H 0 0 0 0 0 0 9.6425 3.4930 1.3351 H 0 0 0 0 0 0 7.9011 3.5316 1.5678 H 0 0 0 0 0 0 8.8106 2.0954 2.0024 H 0 0 0 0 0 0 8.2031 3.1783 -2.1512 H 0 0 0 0 0 0 7.5589 4.1755 -0.8550 H 0 0 0 0 0 0 9.2913 4.1326 -1.1520 H 0 0 0 0 0 0 6.0273 -1.5706 -0.4881 H 0 0 0 0 0 0 4.7175 0.9928 -0.0578 H 0 0 0 0 0 0 1.3828 -1.7201 0.7943 H 0 0 0 0 0 0 -0.7975 -0.5659 1.0853 H 0 0 0 0 0 0 -1.0893 1.7712 0.2807 H 0 0 0 0 0 0 0.7994 2.9481 -0.8302 H 0 0 0 0 0 0 2.9725 1.8073 -1.1346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 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 7 9 1 0 0 0 7 10 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03239532 > 2_S_4_8_1_3 > 8.70309 > 0.000122809 > 1 > 2_S_4_8_1_3 > 2_S_4_8_1_3 > ZINC03239532-1624 $$$$ ZINC03241272 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.1563 0.8728 -2.5537 C 0 0 0 0 0 0 -1.0344 1.1679 -1.3289 C 0 0 1 0 0 0 -1.6790 2.0092 -1.5858 H 0 0 0 0 0 0 -1.9353 -0.0311 -0.9806 C 0 0 0 0 0 0 -2.6603 0.1487 0.3425 C 0 0 0 0 0 0 -2.2597 1.0509 1.2619 C 0 0 0 0 0 0 -1.0501 1.9680 1.1202 C 0 0 0 0 0 0 -0.1899 1.5648 -0.1048 C 0 0 0 0 0 0 -0.1900 1.8684 2.3927 C 0 0 0 0 0 0 -1.5474 3.4185 0.9717 C 0 0 0 0 0 0 -3.7657 -0.6755 0.4908 N 0 0 0 0 0 0 -4.5781 -0.6566 1.6437 N 0 0 0 0 0 0 -5.7961 -0.0795 1.5953 C 0 0 0 0 0 0 -6.0908 0.9630 0.6881 C 0 0 0 0 0 0 -7.3696 1.5495 0.6705 C 0 0 0 0 0 0 -8.3622 1.1003 1.5621 C 0 0 0 0 0 0 -8.0828 0.0631 2.4819 C 0 0 0 0 0 0 -6.7929 -0.5172 2.4894 C 0 0 0 0 0 0 -9.1193 -0.4082 3.4209 N 0 3 0 0 0 0 -8.8294 -1.3131 4.1972 O 0 0 0 0 0 0 -10.2232 0.1255 3.3807 O 0 5 0 0 0 0 0.5231 0.0408 -2.3656 H 0 0 0 0 0 0 -0.7651 0.6162 -3.4211 H 0 0 0 0 0 0 0.4474 1.7403 -2.8221 H 0 0 0 0 0 0 -2.6533 -0.2059 -1.7830 H 0 0 0 0 0 0 -1.3262 -0.9324 -0.8986 H 0 0 0 0 0 0 -2.8166 1.1545 2.1818 H 0 0 0 0 0 0 0.4429 0.7154 0.1580 H 0 0 0 0 0 0 0.4957 2.3734 -0.3624 H 0 0 0 0 0 0 0.6926 2.5057 2.3271 H 0 0 0 0 0 0 -0.7488 2.1723 3.2787 H 0 0 0 0 0 0 0.1538 0.8469 2.5605 H 0 0 0 0 0 0 -2.1892 3.5364 0.0985 H 0 0 0 0 0 0 -2.1281 3.7299 1.8408 H 0 0 0 0 0 0 -0.7172 4.1175 0.8661 H 0 0 0 0 0 0 -4.0124 -1.3114 -0.2589 H 0 0 0 0 0 0 -4.3929 -1.3514 2.3567 H 0 0 0 0 0 0 -5.3347 1.3278 0.0072 H 0 0 0 0 0 0 -7.5858 2.3473 -0.0252 H 0 0 0 0 0 0 -9.3414 1.5577 1.5417 H 0 0 0 0 0 0 -6.5740 -1.3085 3.1913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 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 > ZINC03241272 > 2_R_4_8_1_3 > 9.31881 > 9.92281e-05 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC03241272-1625 $$$$ ZINC03241273 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.1425 1.3338 3.7666 C 0 0 0 0 0 0 1.3040 2.1746 2.7928 C 0 0 2 0 0 0 1.9938 2.6417 2.0890 H 0 0 0 0 0 0 0.5445 3.2947 3.5269 C 0 0 0 0 0 0 -0.4504 4.0110 2.6292 C 0 0 0 0 0 0 -0.8860 3.4723 1.4713 C 0 0 0 0 0 0 -0.4740 2.1082 0.9297 C 0 0 0 0 0 0 0.3166 1.3052 1.9941 C 0 0 0 0 0 0 0.3861 2.3193 -0.3307 C 0 0 0 0 0 0 -1.7362 1.3183 0.5399 C 0 0 0 0 0 0 -0.8376 5.2545 3.1077 N 0 0 0 0 0 0 -1.7701 6.0749 2.4386 N 0 0 0 0 0 0 -1.3704 6.9145 1.4593 C 0 0 0 0 0 0 -0.0113 7.2481 1.2579 C 0 0 0 0 0 0 0.3597 8.1263 0.2230 C 0 0 0 0 0 0 -0.6243 8.6800 -0.6175 C 0 0 0 0 0 0 -1.9887 8.3598 -0.4300 C 0 0 0 0 0 0 -2.3477 7.4757 0.6138 C 0 0 0 0 0 0 -3.0240 8.9374 -1.3090 N 0 3 0 0 0 0 -2.6672 9.7033 -2.1985 O 0 0 0 0 0 0 -4.1937 8.6251 -1.1094 O 0 5 0 0 0 0 2.7120 0.5701 3.2360 H 0 0 0 0 0 0 2.8549 1.9555 4.3096 H 0 0 0 0 0 0 1.5136 0.8290 4.5006 H 0 0 0 0 0 0 -0.0159 2.8688 4.3604 H 0 0 0 0 0 0 1.2504 4.0094 3.9522 H 0 0 0 0 0 0 -1.5819 4.0226 0.8557 H 0 0 0 0 0 0 -0.3805 0.8511 2.7004 H 0 0 0 0 0 0 0.8400 0.4727 1.5215 H 0 0 0 0 0 0 0.7094 1.3698 -0.7584 H 0 0 0 0 0 0 1.2808 2.9033 -0.1140 H 0 0 0 0 0 0 -0.1664 2.8545 -1.1038 H 0 0 0 0 0 0 -1.4832 0.3299 0.1544 H 0 0 0 0 0 0 -2.3969 1.1774 1.3963 H 0 0 0 0 0 0 -2.3096 1.8339 -0.2314 H 0 0 0 0 0 0 -0.4663 5.5806 3.9926 H 0 0 0 0 0 0 -2.7462 5.8100 2.4893 H 0 0 0 0 0 0 0.7596 6.8300 1.8886 H 0 0 0 0 0 0 1.4010 8.3725 0.0741 H 0 0 0 0 0 0 -0.3291 9.3529 -1.4103 H 0 0 0 0 0 0 -3.3889 7.2284 0.7605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 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 > ZINC03241273 > 2_S_4_8_1_3 > 9.39162 > 0.000112992 > 1 > 2_S_4_8_1_3 > 2_S_4_8_1_3 > ZINC03241273-1626 $$$$ ZINC03243823 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5313 12.2141 -1.0023 C 0 0 0 0 0 0 1.1853 11.4332 0.1573 C 0 0 0 0 0 0 0.4200 11.7550 1.4587 C 0 0 0 0 0 0 2.6278 11.9517 0.3425 C 0 0 0 0 0 0 1.1936 9.8882 -0.0996 C 0 0 2 0 0 0 1.7647 9.4431 0.7175 H 0 0 0 0 0 0 1.9064 9.4589 -1.4033 C 0 0 0 0 0 0 2.0816 7.9326 -1.4772 C 0 0 0 0 0 0 0.8030 7.1852 -1.1457 C 0 0 0 0 0 0 -0.2188 7.7821 -0.5026 C 0 0 0 0 0 0 -0.2098 9.2298 -0.0431 C 0 0 0 0 0 0 0.7964 5.8651 -1.5673 N 0 0 0 0 0 0 -0.3091 5.0117 -1.3711 N 0 0 0 0 0 0 -0.2292 4.0140 -0.4674 C 0 0 0 0 0 0 0.6091 4.1033 0.6665 C 0 0 0 0 0 0 0.6628 3.0477 1.5952 C 0 0 0 0 0 0 -0.1238 1.8968 1.3988 C 0 0 0 0 0 0 -0.9743 1.7935 0.2736 C 0 0 0 0 0 0 -1.0192 2.8622 -0.6518 C 0 0 0 0 0 0 -1.8034 0.5903 0.0660 N 0 3 0 0 0 0 -1.7342 -0.3110 0.8954 O 0 0 0 0 0 0 -2.5222 0.5466 -0.9275 O 0 5 0 0 0 0 -0.5029 11.9149 -1.1685 H 0 0 0 0 0 0 0.5224 13.2852 -0.7980 H 0 0 0 0 0 0 1.0686 12.0764 -1.9404 H 0 0 0 0 0 0 0.8121 11.1862 2.3025 H 0 0 0 0 0 0 0.4955 12.8121 1.7159 H 0 0 0 0 0 0 -0.6436 11.5317 1.3742 H 0 0 0 0 0 0 3.2144 11.8843 -0.5729 H 0 0 0 0 0 0 2.6378 13.0017 0.6370 H 0 0 0 0 0 0 3.1569 11.3943 1.1163 H 0 0 0 0 0 0 2.8880 9.9198 -1.4954 H 0 0 0 0 0 0 1.3272 9.7898 -2.2657 H 0 0 0 0 0 0 2.8423 7.6247 -0.7587 H 0 0 0 0 0 0 2.4443 7.6463 -2.4652 H 0 0 0 0 0 0 -1.1233 7.2300 -0.2932 H 0 0 0 0 0 0 -0.5961 9.2518 0.9756 H 0 0 0 0 0 0 -0.9235 9.7671 -0.6655 H 0 0 0 0 0 0 1.6140 5.4908 -2.0347 H 0 0 0 0 0 0 -0.9746 4.9303 -2.1301 H 0 0 0 0 0 0 1.2080 4.9868 0.8372 H 0 0 0 0 0 0 1.3053 3.1248 2.4605 H 0 0 0 0 0 0 -0.0765 1.0915 2.1184 H 0 0 0 0 0 0 -1.6683 2.7889 -1.5120 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 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 > ZINC03243823 > 5_R_2_11_7_6 > 8.49292 > 0.000118138 > 1 > 5_R_2_11_7_6 > 5_R_2_11_7_6 > ZINC03243823-1627 $$$$ ZINC03243939 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6892 9.8328 -1.6970 C 0 0 0 0 0 0 -1.3995 9.3245 -1.4046 O 0 0 0 0 0 0 -0.3860 10.1929 -1.2183 C 0 0 0 0 0 0 -0.4948 11.4134 -1.2802 O 0 0 0 0 0 0 0.7896 9.5129 -0.9537 N 0 0 0 0 0 0 0.8805 8.1236 -0.8953 N 0 0 0 0 0 0 1.5697 7.4630 0.1103 C 0 0 0 0 0 0 2.4048 8.0829 0.9673 C 0 0 0 0 0 0 1.3544 5.9965 0.1478 C 0 0 0 0 0 0 2.4614 5.1513 0.3854 C 0 0 0 0 0 0 2.3170 3.7532 0.4040 C 0 0 0 0 0 0 1.0580 3.1719 0.1689 C 0 0 0 0 0 0 0.9245 1.7677 0.1590 C 0 0 0 0 0 0 -0.3287 1.1784 -0.0924 C 0 0 0 0 0 0 -1.4503 1.9918 -0.3377 C 0 0 0 0 0 0 -1.3204 3.3942 -0.3256 C 0 0 0 0 0 0 -0.0695 3.9991 -0.0642 C 0 0 0 0 0 0 0.0699 5.4109 -0.0423 C 0 0 0 0 0 0 -1.0323 6.2089 -0.2559 O 0 0 0 0 0 0 -1.7283 6.6212 0.8410 C 0 0 0 0 0 0 -2.2879 5.5779 1.5007 F 0 0 0 0 0 0 -0.9500 7.3141 1.7073 F 0 0 0 0 0 0 -3.3945 9.0114 -1.8214 H 0 0 0 0 0 0 -3.0463 10.4714 -0.8879 H 0 0 0 0 0 0 -2.6763 10.4155 -2.6190 H 0 0 0 0 0 0 1.6349 10.0415 -0.8016 H 0 0 0 0 0 0 0.0835 7.6338 -1.2916 H 0 0 0 0 0 0 2.5809 9.1471 0.9344 H 0 0 0 0 0 0 2.9294 7.5315 1.7340 H 0 0 0 0 0 0 3.4430 5.5752 0.5364 H 0 0 0 0 0 0 3.1821 3.1305 0.5809 H 0 0 0 0 0 0 1.7821 1.1360 0.3401 H 0 0 0 0 0 0 -0.4286 0.1026 -0.1004 H 0 0 0 0 0 0 -2.4124 1.5412 -0.5345 H 0 0 0 0 0 0 -2.1915 4.0022 -0.5191 H 0 0 0 0 0 0 -2.5319 7.2807 0.5170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 36 1 0 0 0 M END > ZINC03243939 > -4.39789 > 7.52807e-05 > 1 > ZINC03243939-1628 $$$$ ZINC03246319 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0821 3.8704 -0.7575 C 0 0 0 0 0 0 -0.9677 2.9794 -0.3232 C 0 0 0 0 0 0 -1.0506 1.8128 0.3933 C 0 0 0 0 0 0 0.2207 1.2127 0.6356 C 0 0 0 0 0 0 1.2618 1.9274 0.1015 C 0 0 0 0 0 0 0.6894 3.3622 -0.7148 S 0 0 0 0 0 0 2.6795 1.6121 0.1582 C 0 0 0 0 0 0 3.6018 2.3184 -0.3595 N 0 0 0 0 0 0 4.9220 1.9203 -0.2622 C 0 0 0 0 0 0 6.0572 2.7069 -0.0737 C 0 0 0 0 0 0 7.2461 1.9138 -0.0461 C 0 0 0 0 0 0 7.0345 0.5991 -0.2303 C 0 0 0 0 0 0 5.3684 0.2138 -0.4628 S 0 0 0 0 0 0 8.2442 -0.2432 -0.2224 C 0 0 0 0 0 0 9.3760 0.8122 -0.1198 C 0 0 0 0 0 0 8.6999 2.1925 0.1281 C 0 0 0 0 0 0 6.0870 4.1964 0.1089 C 0 0 0 0 0 0 7.0531 4.8101 0.5516 O 0 0 0 0 0 0 5.0042 4.8413 -0.2995 N 0 0 0 0 0 0 -1.9745 4.8640 -0.3218 H 0 0 0 0 0 0 -2.0907 3.9775 -1.8424 H 0 0 0 0 0 0 -3.0498 3.4720 -0.4516 H 0 0 0 0 0 0 -1.9706 1.3717 0.7495 H 0 0 0 0 0 0 0.3247 0.2892 1.1866 H 0 0 0 0 0 0 2.9196 0.6968 0.7070 H 0 0 0 0 0 0 8.2391 -0.9105 0.6400 H 0 0 0 0 0 0 8.3216 -0.8433 -1.1295 H 0 0 0 0 0 0 10.1037 0.5649 0.6535 H 0 0 0 0 0 0 9.9147 0.8479 -1.0674 H 0 0 0 0 0 0 8.9027 2.5545 1.1367 H 0 0 0 0 0 0 9.0543 2.9482 -0.5736 H 0 0 0 0 0 0 4.2358 4.2613 -0.6170 H 0 0 0 0 0 0 4.9541 5.8413 -0.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03246319 > 13.2322 > 0.00011927 > 1 > ZINC03246319-1629 $$$$ ZINC03249699 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5379 8.7002 -0.6664 C 0 0 0 0 0 0 -0.3611 8.0218 0.0622 C 0 0 0 0 0 0 -0.2709 8.6325 1.4777 C 0 0 0 0 0 0 0.9535 8.3488 -0.6733 C 0 0 0 0 0 0 -0.5759 6.4973 0.0786 C 0 0 0 0 0 0 -0.6778 5.7956 -1.1457 C 0 0 0 0 0 0 -0.8729 4.4020 -1.1715 C 0 0 0 0 0 0 -0.9678 3.6774 0.0334 C 0 0 0 0 0 0 -0.8724 4.3639 1.2607 C 0 0 0 0 0 0 -0.6773 5.7582 1.2830 C 0 0 0 0 0 0 -1.1777 2.1684 0.0097 C 0 0 0 0 0 0 0.0904 1.3422 -0.0036 C 0 0 0 0 0 0 -0.0275 -0.1501 -0.0283 C 0 0 0 0 0 0 -1.1186 -0.7178 -0.0381 O 0 0 0 0 0 0 1.1381 -0.8336 -0.0393 N 0 0 0 0 0 0 1.0776 -1.8393 -0.0559 H 0 0 0 0 0 0 2.3892 -0.2958 -0.0299 C 0 0 0 0 0 0 3.7681 -1.2049 -0.0445 S 0 0 0 0 0 0 2.3973 1.0674 -0.0073 N 0 0 0 0 0 0 3.2892 1.5458 0.0010 H 0 0 0 0 0 0 1.2755 1.8747 0.0057 N 0 0 0 0 0 0 -2.4859 8.4696 -0.1789 H 0 0 0 0 0 0 -1.4295 9.7852 -0.6757 H 0 0 0 0 0 0 -1.6198 8.3791 -1.7046 H 0 0 0 0 0 0 0.5640 8.2173 2.0434 H 0 0 0 0 0 0 -0.1187 9.7115 1.4344 H 0 0 0 0 0 0 -1.1852 8.4643 2.0482 H 0 0 0 0 0 0 0.9378 8.0184 -1.7117 H 0 0 0 0 0 0 1.1494 9.4214 -0.6828 H 0 0 0 0 0 0 1.8034 7.8646 -0.1907 H 0 0 0 0 0 0 -0.6062 6.3258 -2.0836 H 0 0 0 0 0 0 -0.9453 3.8951 -2.1230 H 0 0 0 0 0 0 -0.9447 3.8259 2.1949 H 0 0 0 0 0 0 -0.6082 6.2378 2.2467 H 0 0 0 0 0 0 -1.7800 1.9131 -0.8629 H 0 0 0 0 0 0 -1.7796 1.8857 0.8740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03249699 > 11.8103 > 9.81343e-05 > 1 > ZINC03249699-1630 $$$$ ZINC03250408 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.9257 6.4443 2.5230 C 0 0 0 0 0 0 -7.7724 6.8954 1.8284 O 0 0 0 0 0 0 -6.7902 5.9757 1.5333 C 0 0 0 0 0 0 -5.6542 6.4541 0.8511 C 0 0 0 0 0 0 -4.5987 5.5871 0.5086 C 0 0 0 0 0 0 -4.6659 4.2197 0.8485 C 0 0 0 0 0 0 -5.8030 3.7303 1.5260 C 0 0 0 0 0 0 -6.8567 4.6005 1.8692 C 0 0 0 0 0 0 -3.5615 3.3159 0.4761 C 0 0 0 0 0 0 -3.8031 2.0779 0.0121 C 0 0 0 0 0 0 -2.5644 0.8994 -0.4084 S 0 0 0 0 0 0 -1.1302 1.9290 0.0328 C 0 0 0 0 0 0 -1.0775 3.1318 0.5087 N 0 0 0 0 0 0 -2.2644 3.7849 0.7281 N 0 0 0 0 0 0 0.0210 1.2081 -0.2203 N 0 0 0 0 0 0 1.3717 1.7316 -0.1048 C 0 0 0 0 0 0 2.3920 0.6227 0.0164 C 0 0 0 0 0 0 3.3727 0.4023 -0.8712 C 0 0 0 0 0 0 -8.6679 6.0377 3.5019 H 0 0 0 0 0 0 -9.6006 7.2850 2.6832 H 0 0 0 0 0 0 -9.4677 5.6915 1.9491 H 0 0 0 0 0 0 -5.5954 7.4994 0.5853 H 0 0 0 0 0 0 -3.7438 5.9737 -0.0271 H 0 0 0 0 0 0 -5.8667 2.6874 1.7994 H 0 0 0 0 0 0 -7.7047 4.1870 2.3924 H 0 0 0 0 0 0 -4.8162 1.7409 -0.1447 H 0 0 0 0 0 0 -2.1616 4.7043 1.1455 H 0 0 0 0 0 0 -0.0426 0.3083 -0.6683 H 0 0 0 0 0 0 1.5894 2.3559 -0.9727 H 0 0 0 0 0 0 1.4519 2.3711 0.7762 H 0 0 0 0 0 0 2.3092 -0.0144 0.8864 H 0 0 0 0 0 0 3.4865 1.0232 -1.7483 H 0 0 0 0 0 0 4.0790 -0.4033 -0.7322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03250408 > -0.224086 > 0.000118392 > 1 > ZINC03250408-1631 $$$$ ZINC03250410 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -10.5894 -1.5967 4.1127 C 0 0 0 0 0 0 -9.9073 -2.0684 2.9601 O 0 0 0 0 0 0 -8.6323 -1.6035 2.7239 C 0 0 0 0 0 0 -7.9808 -2.0883 1.5725 C 0 0 0 0 0 0 -6.6753 -1.6701 1.2502 C 0 0 0 0 0 0 -6.0016 -0.7492 2.0800 C 0 0 0 0 0 0 -6.6446 -0.2618 3.2375 C 0 0 0 0 0 0 -7.9501 -0.6835 3.5585 C 0 0 0 0 0 0 -4.6301 -0.3096 1.7621 C 0 0 0 0 0 0 -3.7144 -1.1761 1.2968 C 0 0 0 0 0 0 -2.0701 -0.7531 0.8335 S 0 0 0 0 0 0 -2.2053 1.0386 1.1771 C 0 0 0 0 0 0 -3.2076 1.7303 1.6108 N 0 0 0 0 0 0 -4.3775 1.0652 1.8782 N 0 0 0 0 0 0 -1.0320 1.7200 0.9150 N 0 0 0 0 0 0 0.2483 1.1555 0.5185 C 0 0 0 0 0 0 0.5346 0.8901 -0.9392 C 0 0 0 0 0 0 1.2410 2.0192 -0.2193 C 0 0 0 0 0 0 -11.5785 -2.0524 4.1567 H 0 0 0 0 0 0 -10.0608 -1.8678 5.0275 H 0 0 0 0 0 0 -10.7262 -0.5150 4.0802 H 0 0 0 0 0 0 -8.4922 -2.7890 0.9290 H 0 0 0 0 0 0 -6.2020 -2.0497 0.3567 H 0 0 0 0 0 0 -6.1320 0.4281 3.8920 H 0 0 0 0 0 0 -8.4040 -0.2884 4.4540 H 0 0 0 0 0 0 -3.9538 -2.2235 1.1953 H 0 0 0 0 0 0 -5.1440 1.6660 2.1634 H 0 0 0 0 0 0 -1.0275 2.7118 1.0926 H 0 0 0 0 0 0 0.6369 0.4577 1.2592 H 0 0 0 0 0 0 1.1206 0.0059 -1.1831 H 0 0 0 0 0 0 -0.2338 1.1542 -1.6637 H 0 0 0 0 0 0 0.9503 3.0345 -0.4824 H 0 0 0 0 0 0 2.2969 1.8806 0.0062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03250410 > 13.1341 > 8.98386e-05 > 1 > ZINC03250410-1632 $$$$ ZINC03253049 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.1436 5.1005 -1.1963 C 0 0 0 0 0 0 -7.3103 3.9432 -0.1923 C 0 0 1 0 0 0 -7.4827 4.3757 0.7948 H 0 0 0 0 0 0 -8.5574 3.1053 -0.5428 C 0 0 0 0 0 0 -8.6472 1.8397 0.3166 C 0 0 0 0 0 0 -7.4217 0.9410 0.0961 C 0 0 0 0 0 0 -6.1258 1.7304 0.0617 C 0 0 0 0 0 0 -6.0567 3.0737 -0.0552 C 0 0 0 0 0 0 -4.8656 3.7828 -0.0798 N 0 0 0 0 0 0 -3.6094 3.1866 -0.0317 N 0 0 0 0 0 0 -2.5052 3.9110 -0.2455 C 0 0 0 0 0 0 -2.5415 5.1235 -0.4557 O 0 0 0 0 0 0 -1.2014 3.1724 -0.1352 C 0 0 0 0 0 0 -1.0852 1.8241 -0.5508 C 0 0 0 0 0 0 0.1516 1.1546 -0.4548 C 0 0 0 0 0 0 1.2820 1.8268 0.0463 C 0 0 0 0 0 0 1.1788 3.1717 0.4465 C 0 0 0 0 0 0 -0.0566 3.8429 0.3508 C 0 0 0 0 0 0 3.0507 0.8634 0.1828 Br 0 0 0 0 0 0 -6.8662 4.7294 -2.1837 H 0 0 0 0 0 0 -8.0741 5.6587 -1.3042 H 0 0 0 0 0 0 -6.3843 5.8154 -0.8795 H 0 0 0 0 0 0 -9.4583 3.7063 -0.4127 H 0 0 0 0 0 0 -8.5283 2.8194 -1.5955 H 0 0 0 0 0 0 -8.7103 2.1231 1.3683 H 0 0 0 0 0 0 -9.5607 1.2885 0.0905 H 0 0 0 0 0 0 -7.3664 0.1893 0.8841 H 0 0 0 0 0 0 -7.5138 0.4042 -0.8487 H 0 0 0 0 0 0 -5.2302 1.1330 0.1288 H 0 0 0 0 0 0 -4.8617 4.7871 -0.2288 H 0 0 0 0 0 0 -3.5830 2.2090 0.2086 H 0 0 0 0 0 0 -1.9348 1.2959 -0.9588 H 0 0 0 0 0 0 0.2408 0.1257 -0.7716 H 0 0 0 0 0 0 2.0500 3.6877 0.8228 H 0 0 0 0 0 0 -0.1272 4.8793 0.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03253049 > 2_S_8_4_1_3 > 2.55175 > 0.000138966 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03253049-1633 $$$$ ZINC03253052 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.4301 1.7465 0.0016 C 0 0 0 0 0 0 0.0006 1.1726 0.0511 C 0 0 2 0 0 0 0.0760 0.0867 0.1293 H 0 0 0 0 0 0 -0.7462 1.4804 -1.2633 C 0 0 0 0 0 0 -2.2261 1.0924 -1.1761 C 0 0 0 0 0 0 -2.9321 1.8766 -0.0604 C 0 0 0 0 0 0 -2.1024 1.9483 1.2086 C 0 0 0 0 0 0 -0.7931 1.6267 1.2800 C 0 0 0 0 0 0 -0.0484 1.6916 2.4477 N 0 0 0 0 0 0 -0.5550 2.1371 3.6645 N 0 0 0 0 0 0 0.2611 2.3498 4.7030 C 0 0 0 0 0 0 1.4715 2.1322 4.6468 O 0 0 0 0 0 0 -0.3975 2.7966 5.9773 C 0 0 0 0 0 0 -1.5270 3.6500 5.9588 C 0 0 0 0 0 0 -2.1195 4.0716 7.1664 C 0 0 0 0 0 0 -1.5849 3.6537 8.3994 C 0 0 0 0 0 0 -0.4530 2.8186 8.4269 C 0 0 0 0 0 0 0.1413 2.3966 7.2208 C 0 0 0 0 0 0 -2.4377 4.2592 10.1260 Br 0 0 0 0 0 0 1.4186 2.8369 0.0267 H 0 0 0 0 0 0 2.0441 1.3968 0.8315 H 0 0 0 0 0 0 1.9389 1.4440 -0.9141 H 0 0 0 0 0 0 -0.6701 2.5444 -1.4927 H 0 0 0 0 0 0 -0.2731 0.9529 -2.0926 H 0 0 0 0 0 0 -2.7242 1.2692 -2.1301 H 0 0 0 0 0 0 -2.3062 0.0221 -0.9799 H 0 0 0 0 0 0 -3.1347 2.8969 -0.3878 H 0 0 0 0 0 0 -3.8957 1.4177 0.1630 H 0 0 0 0 0 0 -2.6370 2.2930 2.0798 H 0 0 0 0 0 0 0.9479 1.4963 2.4401 H 0 0 0 0 0 0 -1.5543 2.2471 3.7238 H 0 0 0 0 0 0 -1.9401 4.0003 5.0240 H 0 0 0 0 0 0 -2.9814 4.7226 7.1528 H 0 0 0 0 0 0 -0.0396 2.5063 9.3748 H 0 0 0 0 0 0 1.0164 1.7616 7.2488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03253052 > 2_R_8_4_1_3 > 2.55175 > 7.96876e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03253052-1634 $$$$ ZINC03257738 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5077 0.4786 1.0752 C 0 0 0 0 0 0 4.3038 -0.1402 0.0929 C 0 0 0 0 0 0 3.7174 -0.5862 -1.1070 C 0 0 0 0 0 0 2.3370 -0.4169 -1.3292 C 0 0 0 0 0 0 1.5327 0.2038 -0.3428 C 0 0 0 0 0 0 2.1269 0.6497 0.8578 C 0 0 0 0 0 0 0.0346 0.3990 -0.5580 C 0 0 0 0 0 0 -0.3846 1.4347 -1.5208 N 0 0 0 0 0 0 -1.6153 1.4290 -2.0443 C 0 0 0 0 0 0 -2.5309 0.6520 -1.7712 O 0 0 0 0 0 0 -1.7421 2.5584 -3.0630 C 0 0 0 0 0 0 -2.0013 1.9986 -4.4849 C 0 0 0 0 0 0 -1.4686 2.8369 -5.6663 C 0 0 0 0 0 0 -1.7002 4.3601 -5.6113 C 0 0 0 0 0 0 -2.9824 4.8199 -4.8977 C 0 0 0 0 0 0 -2.8227 4.9167 -3.3695 C 0 0 0 0 0 0 -2.8352 3.5664 -2.6311 C 0 0 0 0 0 0 -0.4084 3.1046 -2.9219 N 0 0 0 0 0 0 0.3432 2.4416 -2.0420 C 0 0 0 0 0 0 1.4989 2.7540 -1.7738 O 0 0 0 0 0 0 1.6538 -0.9723 -2.8173 Cl 0 0 0 0 0 0 3.9568 0.8265 1.9944 H 0 0 0 0 0 0 5.3636 -0.2691 0.2568 H 0 0 0 0 0 0 4.3273 -1.0571 -1.8635 H 0 0 0 0 0 0 1.5272 1.1323 1.6155 H 0 0 0 0 0 0 -0.4355 0.6277 0.3990 H 0 0 0 0 0 0 -0.3781 -0.5662 -0.8582 H 0 0 0 0 0 0 -1.5781 0.9961 -4.5791 H 0 0 0 0 0 0 -3.0748 1.8513 -4.6125 H 0 0 0 0 0 0 -1.9260 2.4478 -6.5771 H 0 0 0 0 0 0 -0.3996 2.6541 -5.7856 H 0 0 0 0 0 0 -1.7165 4.7310 -6.6374 H 0 0 0 0 0 0 -0.8392 4.8486 -5.1542 H 0 0 0 0 0 0 -3.8319 4.1917 -5.1691 H 0 0 0 0 0 0 -3.2270 5.8176 -5.2655 H 0 0 0 0 0 0 -3.6455 5.5165 -2.9780 H 0 0 0 0 0 0 -1.9183 5.4734 -3.1213 H 0 0 0 0 0 0 -3.8164 3.1042 -2.7539 H 0 0 0 0 0 0 -2.7502 3.7653 -1.5609 H 0 0 0 0 0 0 -0.0734 3.8937 -3.4489 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 19 1 0 0 0 8 9 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 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 M END > ZINC03257738 > 15.3833 > 9.94646e-05 > 1 > ZINC03257738-1635 $$$$ ZINC03257891 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8461 11.5058 -0.6493 C 0 0 0 0 0 0 -0.7501 9.9888 -0.7027 C 0 0 0 0 0 0 -1.7682 9.2980 -0.6761 O 0 0 0 0 0 0 0.4753 9.4584 -0.7799 N 0 0 0 0 0 0 0.6373 8.0788 -0.8174 N 0 0 0 0 0 0 1.5173 7.4146 0.0241 C 0 0 0 0 0 0 2.4922 8.0400 0.7137 C 0 0 0 0 0 0 1.3308 5.9429 0.0834 C 0 0 0 0 0 0 2.4725 5.1124 0.1519 C 0 0 0 0 0 0 2.3531 3.7123 0.1898 C 0 0 0 0 0 0 1.0822 3.1123 0.1436 C 0 0 0 0 0 0 0.9693 1.7062 0.1518 C 0 0 0 0 0 0 -0.2985 1.0983 0.0868 C 0 0 0 0 0 0 -1.4557 1.8951 0.0097 C 0 0 0 0 0 0 -1.3458 3.2992 0.0042 C 0 0 0 0 0 0 -0.0791 3.9228 0.0804 C 0 0 0 0 0 0 0.0409 5.3365 0.0835 C 0 0 0 0 0 0 -1.0935 6.1152 0.0287 O 0 0 0 0 0 0 -1.6366 6.5252 1.2102 C 0 0 0 0 0 0 -2.0946 5.4772 1.9383 F 0 0 0 0 0 0 -0.7479 7.2167 1.9656 F 0 0 0 0 0 0 -0.4024 11.9488 -1.5407 H 0 0 0 0 0 0 -1.8896 11.8174 -0.5964 H 0 0 0 0 0 0 -0.3307 11.8894 0.2310 H 0 0 0 0 0 0 1.3223 10.0047 -0.8094 H 0 0 0 0 0 0 -0.2249 7.5754 -1.0240 H 0 0 0 0 0 0 2.6429 9.1068 0.6602 H 0 0 0 0 0 0 3.1622 7.4915 1.3594 H 0 0 0 0 0 0 3.4603 5.5480 0.1554 H 0 0 0 0 0 0 3.2438 3.1025 0.2351 H 0 0 0 0 0 0 1.8533 1.0874 0.2035 H 0 0 0 0 0 0 -0.3831 0.0212 0.0920 H 0 0 0 0 0 0 -2.4299 1.4310 -0.0447 H 0 0 0 0 0 0 -2.2445 3.8947 -0.0594 H 0 0 0 0 0 0 -2.4801 7.1815 1.0010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 M END > ZINC03257891 > -1.87282 > 8.1212e-05 > 1 > ZINC03257891-1636 $$$$ ZINC03261355 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.8144 3.4468 0.9862 C 0 0 0 0 0 0 4.8148 2.3054 1.2079 C 0 0 0 0 0 0 3.4048 2.6511 0.7105 C 0 0 0 0 0 0 2.4130 1.5022 0.9374 C 0 0 0 0 0 0 1.0821 1.8628 0.4543 N 0 0 0 0 0 0 -0.0049 1.0559 0.5247 C 0 0 0 0 0 0 -0.0128 -0.4884 1.1652 S 0 0 0 0 0 0 -1.0706 1.7236 0.0150 N 0 0 0 0 0 0 -2.4136 1.2713 -0.1163 C 0 0 0 0 0 0 -2.7208 0.0995 -0.8472 C 0 0 0 0 0 0 -4.0592 -0.3006 -1.0259 C 0 0 0 0 0 0 -5.1057 0.4759 -0.4925 C 0 0 0 0 0 0 -4.8052 1.6531 0.2226 C 0 0 0 0 0 0 -3.4657 2.0541 0.4165 C 0 0 0 0 0 0 -3.2133 3.2386 1.1360 C 0 0 0 0 0 0 -4.3046 3.9651 1.6339 C 0 0 0 0 0 0 -5.5820 3.5931 1.4463 N 0 0 0 0 0 0 -5.8226 2.4598 0.7612 C 0 0 0 0 0 0 5.9071 3.6924 -0.0722 H 0 0 0 0 0 0 5.5084 4.3499 1.5153 H 0 0 0 0 0 0 6.8050 3.1711 1.3492 H 0 0 0 0 0 0 4.7790 2.0602 2.2705 H 0 0 0 0 0 0 5.1737 1.4094 0.6991 H 0 0 0 0 0 0 3.4475 2.8939 -0.3523 H 0 0 0 0 0 0 3.0517 3.5468 1.2238 H 0 0 0 0 0 0 2.3603 1.2592 2.0004 H 0 0 0 0 0 0 2.7563 0.6046 0.4195 H 0 0 0 0 0 0 0.9903 2.7662 0.0203 H 0 0 0 0 0 0 -0.9565 2.7105 -0.1465 H 0 0 0 0 0 0 -1.9287 -0.5019 -1.2709 H 0 0 0 0 0 0 -4.2790 -1.2056 -1.5761 H 0 0 0 0 0 0 -6.1318 0.1674 -0.6332 H 0 0 0 0 0 0 -2.2159 3.5810 1.3492 H 0 0 0 0 0 0 -4.1487 4.8709 2.2021 H 0 0 0 0 0 0 -6.8621 2.1938 0.6376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 18 35 1 0 0 0 M END > ZINC03261355 > -52.7322 > 0.000126643 > 1 > ZINC03261355-1637 $$$$ ZINC03262357 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.2999 9.2903 -0.0231 C 0 0 0 0 0 0 -2.2362 7.8749 -0.0481 O 0 0 0 0 0 0 -1.0276 7.2795 -0.0458 C 0 0 0 0 0 0 0.0434 7.8778 -0.0232 O 0 0 0 0 0 0 -1.1711 5.9041 -0.0720 N 0 0 0 0 0 0 -2.4065 5.2538 -0.0916 N 0 0 0 0 0 0 -2.5466 3.8729 -0.0394 C 0 0 0 0 0 0 -3.7591 3.2752 0.0364 C 0 0 0 0 0 0 -3.9634 1.7645 0.1115 C 0 0 0 0 0 0 -4.8028 1.3798 1.3409 C 0 0 0 0 0 0 -6.1405 2.1363 1.3682 C 0 0 0 0 0 0 -5.9211 3.6556 1.2879 C 0 0 0 0 0 0 -5.0799 4.0409 0.0593 C 0 0 0 0 0 0 -1.2858 3.1091 -0.0233 C 0 0 0 0 0 0 -0.7734 2.6105 1.1927 C 0 0 0 0 0 0 0.4487 1.9104 1.2152 C 0 0 0 0 0 0 1.1686 1.7124 0.0211 C 0 0 0 0 0 0 0.6665 2.2164 -1.1944 C 0 0 0 0 0 0 -0.5561 2.9156 -1.2151 C 0 0 0 0 0 0 -3.3393 9.6175 -0.0285 H 0 0 0 0 0 0 -1.8218 9.6838 0.8749 H 0 0 0 0 0 0 -1.8025 9.7159 -0.8957 H 0 0 0 0 0 0 -0.3444 5.3220 -0.0638 H 0 0 0 0 0 0 -3.2161 5.8590 -0.0566 H 0 0 0 0 0 0 -4.4765 1.4477 -0.7971 H 0 0 0 0 0 0 -3.0205 1.2192 0.1272 H 0 0 0 0 0 0 -4.2382 1.6012 2.2478 H 0 0 0 0 0 0 -4.9832 0.3043 1.3457 H 0 0 0 0 0 0 -6.6919 1.8861 2.2754 H 0 0 0 0 0 0 -6.7607 1.8116 0.5316 H 0 0 0 0 0 0 -5.4187 3.9992 2.1933 H 0 0 0 0 0 0 -6.8833 4.1681 1.2562 H 0 0 0 0 0 0 -4.9368 5.1201 0.0431 H 0 0 0 0 0 0 -5.6275 3.7950 -0.8514 H 0 0 0 0 0 0 -1.3228 2.7669 2.1099 H 0 0 0 0 0 0 0.8341 1.5276 2.1491 H 0 0 0 0 0 0 2.1065 1.1759 0.0378 H 0 0 0 0 0 0 1.2191 2.0680 -2.1109 H 0 0 0 0 0 0 -0.9387 3.3061 -2.1472 H 0 0 0 0 0 0 1 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 7 1 0 0 0 6 24 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 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 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 33 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03262357 > -0.670609 > 0.000122823 > 1 > ZINC03262357-1638 $$$$ ZINC03265816 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4407 1.3413 0.1929 C 0 0 0 0 0 0 -0.0179 -0.1342 0.0540 C 0 0 1 0 0 0 -0.9238 -0.7407 0.0021 H 0 0 0 0 0 0 0.7474 -0.3502 -1.2680 C 0 0 0 0 0 0 1.3459 -1.7585 -1.3504 C 0 0 0 0 0 0 2.3423 -1.9969 -0.2065 C 0 0 0 0 0 0 1.8269 -1.4812 1.1247 C 0 0 0 0 0 0 0.7669 -0.6563 1.2614 C 0 0 0 0 0 0 0.3020 -0.1982 2.4847 N 0 0 0 0 0 0 0.8919 -0.5129 3.7045 N 0 0 0 0 0 0 0.4108 0.0018 4.8422 C 0 0 0 0 0 0 -0.5621 0.7551 4.8653 O 0 0 0 0 0 0 1.1357 -0.4112 6.0882 C 0 0 0 0 0 0 1.3621 -1.7861 6.3351 C 0 0 0 0 0 0 2.0190 -2.2061 7.5079 C 0 0 0 0 0 0 2.4536 -1.2536 8.4473 C 0 0 0 0 0 0 2.2309 0.1159 8.2108 C 0 0 0 0 0 0 1.5748 0.5441 7.0394 C 0 0 0 0 0 0 1.3464 2.5354 6.7569 Br 0 0 0 0 0 0 0.4244 1.9861 0.3529 H 0 0 0 0 0 0 -0.9469 1.6875 -0.7086 H 0 0 0 0 0 0 -1.1332 1.4959 1.0203 H 0 0 0 0 0 0 0.0822 -0.1798 -2.1154 H 0 0 0 0 0 0 1.5504 0.3835 -1.3555 H 0 0 0 0 0 0 1.8379 -1.9086 -2.3122 H 0 0 0 0 0 0 0.5421 -2.4943 -1.2968 H 0 0 0 0 0 0 3.2865 -1.4943 -0.4189 H 0 0 0 0 0 0 2.5616 -3.0617 -0.1214 H 0 0 0 0 0 0 2.3828 -1.8170 1.9859 H 0 0 0 0 0 0 -0.4778 0.4503 2.5373 H 0 0 0 0 0 0 1.7044 -1.1076 3.6733 H 0 0 0 0 0 0 1.0142 -2.5293 5.6314 H 0 0 0 0 0 0 2.1822 -3.2591 7.6912 H 0 0 0 0 0 0 2.9558 -1.5712 9.3499 H 0 0 0 0 0 0 2.5674 0.8496 8.9287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03265816 > 2_S_8_4_1_3 > 7.72137 > 0.000170695 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03265816-1639 $$$$ ZINC03265819 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5922 1.8755 1.5087 C 0 0 0 0 0 0 0.0489 1.5239 0.1520 C 0 0 2 0 0 0 -0.5391 2.0033 -0.6327 H 0 0 0 0 0 0 -0.0212 0.0027 -0.0959 C 0 0 0 0 0 0 0.7728 -0.4035 -1.3421 C 0 0 0 0 0 0 2.2564 -0.0380 -1.1883 C 0 0 0 0 0 0 2.4514 1.3459 -0.5963 C 0 0 0 0 0 0 1.4737 2.0640 -0.0038 C 0 0 0 0 0 0 1.6649 3.3297 0.5288 N 0 0 0 0 0 0 2.8951 3.9783 0.5586 N 0 0 0 0 0 0 3.0588 5.0873 1.2896 C 0 0 0 0 0 0 2.1496 5.5750 1.9602 O 0 0 0 0 0 0 4.4310 5.6897 1.2393 C 0 0 0 0 0 0 5.5569 4.8715 1.4953 C 0 0 0 0 0 0 6.8567 5.4134 1.4789 C 0 0 0 0 0 0 7.0425 6.7813 1.2086 C 0 0 0 0 0 0 5.9281 7.6029 0.9547 C 0 0 0 0 0 0 4.6245 7.0680 0.9688 C 0 0 0 0 0 0 3.0866 8.3119 0.5390 Br 0 0 0 0 0 0 0.0133 1.5084 2.3383 H 0 0 0 0 0 0 -0.7231 2.9500 1.6369 H 0 0 0 0 0 0 -1.5816 1.4262 1.5994 H 0 0 0 0 0 0 0.3747 -0.5324 0.7687 H 0 0 0 0 0 0 -1.0610 -0.3097 -0.2007 H 0 0 0 0 0 0 0.6685 -1.4727 -1.5296 H 0 0 0 0 0 0 0.3579 0.1047 -2.2139 H 0 0 0 0 0 0 2.7553 -0.7560 -0.5365 H 0 0 0 0 0 0 2.7536 -0.0901 -2.1573 H 0 0 0 0 0 0 3.4557 1.7327 -0.6704 H 0 0 0 0 0 0 0.9160 3.8035 1.0248 H 0 0 0 0 0 0 3.6225 3.5937 -0.0228 H 0 0 0 0 0 0 5.4261 3.8234 1.7255 H 0 0 0 0 0 0 7.7106 4.7821 1.6819 H 0 0 0 0 0 0 8.0377 7.2022 1.1974 H 0 0 0 0 0 0 6.0685 8.6528 0.7427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC03265819 > 2_R_8_4_1_3 > 7.70286 > 8.13424e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03265819-1640 $$$$ ZINC03268059 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.3079 -1.8121 -0.6549 C 0 0 0 0 0 0 -3.4823 -1.1742 0.4717 C 0 0 0 0 0 0 -2.1819 -1.9420 0.7490 C 0 0 0 0 0 0 -0.9231 -1.5220 0.4052 C 0 0 0 0 0 0 0.2889 -2.2134 0.8809 C 0 0 0 0 0 0 0.4866 -3.3725 1.4124 N 0 0 0 0 0 0 -0.4591 -4.3751 1.6278 C 0 0 0 0 0 0 0.0968 -5.6480 1.8846 C 0 0 0 0 0 0 -0.7117 -6.7616 2.1721 C 0 0 0 0 0 0 -2.1060 -6.6111 2.2182 C 0 0 0 0 0 0 -2.6753 -5.3499 1.9709 C 0 0 0 0 0 0 -1.8698 -4.2300 1.6655 C 0 0 0 0 0 0 -2.5337 -3.0844 1.4537 N 0 0 0 0 0 0 1.4864 -1.5407 0.7312 N 0 0 0 0 0 0 -0.7657 -0.2376 -0.3731 C 0 0 0 0 0 0 0.0404 0.6597 -0.0959 O 0 0 0 0 0 0 -1.5854 -0.1674 -1.4440 O 0 0 0 0 0 0 -1.5683 0.9811 -2.2722 C 0 0 0 0 0 0 -2.6555 0.8375 -3.3400 C 0 0 0 0 0 0 -3.7525 -1.8157 -1.5932 H 0 0 0 0 0 0 -4.5743 -2.8441 -0.4264 H 0 0 0 0 0 0 -5.2325 -1.2590 -0.8203 H 0 0 0 0 0 0 -4.0863 -1.1775 1.3809 H 0 0 0 0 0 0 -3.3269 -0.1123 0.2864 H 0 0 0 0 0 0 1.1699 -5.7717 1.8663 H 0 0 0 0 0 0 -0.2598 -7.7240 2.3636 H 0 0 0 0 0 0 -2.7371 -7.4582 2.4439 H 0 0 0 0 0 0 -3.7500 -5.2544 2.0107 H 0 0 0 0 0 0 -3.5206 -3.1613 1.6395 H 0 0 0 0 0 0 1.5214 -0.5651 0.4538 H 0 0 0 0 0 0 2.3565 -1.9089 1.0786 H 0 0 0 0 0 0 -1.7467 1.8753 -1.6730 H 0 0 0 0 0 0 -0.5879 1.0861 -2.7389 H 0 0 0 0 0 0 -3.6409 0.7426 -2.8831 H 0 0 0 0 0 0 -2.6722 1.7069 -3.9970 H 0 0 0 0 0 0 -2.4844 -0.0458 -3.9557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03268059 > 56.5822 > 5.25166e-05 > 1 > ZINC03268059-1641 $$$$ ZINC03268080 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.6542 7.2057 0.7088 C 0 0 0 0 0 0 -5.1535 5.7840 0.5606 C 0 0 0 0 0 0 -5.9914 4.7915 0.0135 C 0 0 0 0 0 0 -5.5255 3.4689 -0.1200 C 0 0 0 0 0 0 -4.2193 3.1231 0.2883 C 0 0 0 0 0 0 -3.3895 4.1201 0.8456 C 0 0 0 0 0 0 -3.8516 5.4438 0.9797 C 0 0 0 0 0 0 -3.7410 1.7442 0.1384 C 0 0 0 0 0 0 -2.4929 1.2241 -0.1521 C 0 0 0 0 0 0 -2.5514 -0.1471 -0.1296 O 0 0 0 0 0 0 -3.8492 -0.3947 0.1487 C 0 0 0 0 0 0 -4.6119 0.6696 0.3097 N 0 0 0 0 0 0 -4.1973 -1.7213 0.2197 N 0 0 0 0 0 0 -1.2029 1.8244 -0.4787 C 0 0 0 0 0 0 -1.1219 3.0081 -1.2444 C 0 0 0 0 0 0 0.1272 3.5755 -1.5618 C 0 0 0 0 0 0 1.3157 2.9576 -1.1251 C 0 0 0 0 0 0 1.2452 1.7698 -0.3706 C 0 0 0 0 0 0 -0.0066 1.2066 -0.0552 C 0 0 0 0 0 0 2.6605 3.5670 -1.4632 C 0 0 0 0 0 0 -6.1386 7.3342 1.6770 H 0 0 0 0 0 0 -4.8318 7.9181 0.6381 H 0 0 0 0 0 0 -6.3761 7.4475 -0.0718 H 0 0 0 0 0 0 -6.9946 5.0368 -0.3039 H 0 0 0 0 0 0 -6.1735 2.7117 -0.5379 H 0 0 0 0 0 0 -2.3921 3.8706 1.1779 H 0 0 0 0 0 0 -3.2027 6.1935 1.4091 H 0 0 0 0 0 0 -5.1676 -1.9773 0.3065 H 0 0 0 0 0 0 -3.5403 -2.4341 -0.0529 H 0 0 0 0 0 0 -2.0234 3.4888 -1.5965 H 0 0 0 0 0 0 0.1664 4.4847 -2.1444 H 0 0 0 0 0 0 2.1485 1.2841 -0.0309 H 0 0 0 0 0 0 -0.0483 0.2940 0.5217 H 0 0 0 0 0 0 2.9637 4.2652 -0.6828 H 0 0 0 0 0 0 3.4263 2.7959 -1.5517 H 0 0 0 0 0 0 2.6168 4.1066 -2.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03268080 > -15.3712 > 9.00175e-05 > 1 > ZINC03268080-1642 $$$$ ZINC03270427 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 4.2375 -0.6840 0.8418 C 0 0 0 0 0 0 3.4552 -0.8355 -0.4791 C 0 0 0 0 0 0 2.7787 -2.2164 -0.5002 C 0 0 0 0 0 0 4.3771 -0.7138 -1.7103 C 0 0 0 0 0 0 2.3612 0.0867 -0.5467 O 0 0 0 0 0 0 2.4952 1.4441 -0.5494 C 0 0 0 0 0 0 3.5563 2.0597 -0.5298 O 0 0 0 0 0 0 1.2463 2.0382 -0.5802 N 0 0 0 0 0 0 0.0542 1.3171 -0.5775 N 0 0 0 0 0 0 -1.1236 1.8157 -0.0422 C 0 0 0 0 0 0 -1.2678 3.0808 0.3971 C 0 0 0 0 0 0 -2.2627 0.8756 -0.0425 C 0 0 0 0 0 0 -3.4836 1.2915 -0.6211 C 0 0 0 0 0 0 -4.6026 0.4371 -0.6458 C 0 0 0 0 0 0 -4.5152 -0.8495 -0.0848 C 0 0 0 0 0 0 -3.3086 -1.2746 0.5009 C 0 0 0 0 0 0 -2.1868 -0.4227 0.5277 C 0 0 0 0 0 0 -0.4988 -1.1046 1.4124 Br 0 0 0 0 0 0 3.5720 -0.7446 1.7034 H 0 0 0 0 0 0 4.9882 -1.4672 0.9476 H 0 0 0 0 0 0 4.7620 0.2699 0.8989 H 0 0 0 0 0 0 2.1867 -2.3550 -1.4054 H 0 0 0 0 0 0 3.5134 -3.0211 -0.4603 H 0 0 0 0 0 0 2.1089 -2.3424 0.3511 H 0 0 0 0 0 0 4.9100 0.2369 -1.7300 H 0 0 0 0 0 0 5.1317 -1.5005 -1.7162 H 0 0 0 0 0 0 3.8104 -0.7917 -2.6384 H 0 0 0 0 0 0 1.1855 3.0443 -0.5905 H 0 0 0 0 0 0 0.1811 0.3116 -0.6357 H 0 0 0 0 0 0 -2.2146 3.4265 0.7871 H 0 0 0 0 0 0 -0.4596 3.7958 0.3864 H 0 0 0 0 0 0 -3.5609 2.2753 -1.0610 H 0 0 0 0 0 0 -5.5269 0.7700 -1.0965 H 0 0 0 0 0 0 -5.3717 -1.5083 -0.1007 H 0 0 0 0 0 0 -3.2387 -2.2593 0.9389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 M END > ZINC03270427 > -2.43039 > 6.01641e-05 > 1 > ZINC03270427-1643 $$$$ ZINC03270568 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5765 5.5302 2.4627 C 0 0 0 0 0 0 3.3921 6.2100 1.0938 C 0 0 0 0 0 0 4.4665 5.9288 -0.0064 C 0 0 1 0 0 0 5.2424 6.6946 -0.0432 H 0 0 0 0 0 0 5.0271 4.4904 -0.0839 C 0 0 0 0 0 0 3.8536 3.5146 -0.0825 C 0 0 0 0 0 0 2.6006 4.0122 0.0025 C 0 0 0 0 0 0 2.4339 5.5369 0.0617 C 0 0 2 0 0 0 1.4028 5.8934 0.0804 H 0 0 0 0 0 0 3.3257 6.1932 -1.0109 C 0 0 0 0 0 0 1.4338 3.1541 0.0273 C 0 0 0 0 0 0 1.4584 1.8676 -0.0144 N 0 0 0 0 0 0 0.2921 1.2310 0.0187 N 0 0 0 0 0 0 0.1596 -0.1114 -0.0171 C 0 0 0 0 0 0 1.2776 -0.9728 -0.0951 C 0 0 0 0 0 0 1.0994 -2.3682 -0.1305 C 0 0 0 0 0 0 -0.1976 -2.9137 -0.0880 C 0 0 0 0 0 0 -1.3280 -2.0678 -0.0098 C 0 0 0 0 0 0 -1.1348 -0.6670 0.0249 C 0 0 0 0 0 0 -2.6897 -2.6350 0.0350 N 0 3 0 0 0 0 -2.8107 -3.8554 0.0024 O 0 0 0 0 0 0 -3.6381 -1.8592 0.1031 O 0 5 0 0 0 0 3.1148 7.6867 1.4465 C 0 0 0 0 0 0 4.4018 5.9747 3.0196 H 0 0 0 0 0 0 2.6806 5.6220 3.0772 H 0 0 0 0 0 0 3.7926 4.4658 2.3946 H 0 0 0 0 0 0 5.6828 4.2756 0.7602 H 0 0 0 0 0 0 5.6111 4.3468 -0.9932 H 0 0 0 0 0 0 4.0620 2.4549 -0.1338 H 0 0 0 0 0 0 3.1169 7.2420 -1.2195 H 0 0 0 0 0 0 3.4041 5.6363 -1.9459 H 0 0 0 0 0 0 0.4950 3.7066 0.0885 H 0 0 0 0 0 0 -0.5685 1.7593 0.0729 H 0 0 0 0 0 0 2.2802 -0.5707 -0.1287 H 0 0 0 0 0 0 1.9599 -3.0187 -0.1902 H 0 0 0 0 0 0 -0.3241 -3.9869 -0.1156 H 0 0 0 0 0 0 -1.9964 -0.0186 0.0845 H 0 0 0 0 0 0 2.9313 8.3240 0.5839 H 0 0 0 0 0 0 2.2381 7.7838 2.0877 H 0 0 0 0 0 0 3.9559 8.1300 1.9805 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 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 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 21 2 0 0 0 20 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03270568 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > 41.7393 > 0.000125605 > 1 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > ZINC03270568-1644 $$$$ ZINC03273246 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4911 1.9933 0.0541 C 0 0 0 0 0 0 -0.1270 1.3362 0.0162 C 0 0 0 0 0 0 1.0403 2.1183 0.1177 C 0 0 0 0 0 0 2.3082 1.5050 0.0854 C 0 0 0 0 0 0 2.4300 0.1029 -0.0464 C 0 0 0 0 0 0 1.2516 -0.6723 -0.1455 C 0 0 0 0 0 0 -0.0176 -0.0622 -0.1138 C 0 0 0 0 0 0 3.7580 -0.5313 -0.0845 C 0 0 0 0 0 0 4.9893 0.0747 -0.1688 C 0 0 0 0 0 0 6.3042 -1.0666 -0.1823 S 0 0 0 0 0 0 5.1321 -2.3750 -0.0710 C 0 0 0 0 0 0 3.8752 -1.9277 -0.0316 N 0 0 0 0 0 0 5.4152 -3.8112 -0.0232 C 0 0 0 0 0 0 6.6008 -4.4567 -0.0565 C 0 0 0 0 0 0 6.6984 -5.8436 -0.0005 N 0 0 0 0 0 0 7.9111 -6.4041 -0.0393 C 0 0 0 0 0 0 8.1037 -7.6151 0.0040 O 0 0 0 0 0 0 9.0480 -5.3988 -0.1431 C 0 0 0 0 0 0 8.2327 -3.7948 -0.1711 S 0 0 0 0 0 0 -1.8513 2.0523 1.0813 H 0 0 0 0 0 0 -1.4490 3.0033 -0.3546 H 0 0 0 0 0 0 -2.2136 1.4242 -0.5316 H 0 0 0 0 0 0 0.9693 3.1913 0.2225 H 0 0 0 0 0 0 3.1873 2.1248 0.1687 H 0 0 0 0 0 0 1.3159 -1.7457 -0.2480 H 0 0 0 0 0 0 -0.9043 -0.6749 -0.1895 H 0 0 0 0 0 0 5.2068 1.1288 -0.2284 H 0 0 0 0 0 0 4.5244 -4.4179 0.0503 H 0 0 0 0 0 0 5.8718 -6.4167 0.0682 H 0 0 0 0 0 0 9.6199 -5.5603 -1.0566 H 0 0 0 0 0 0 9.7127 -5.4821 0.7164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03273246 > 3.26957 > 0.000144702 > 1 > ZINC03273246-1645 $$$$ ZINC03274387 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.3894 0.3894 0.5077 C 0 0 0 0 0 0 -0.9280 1.2360 1.5873 N 0 0 0 0 0 0 0.0137 1.7034 2.5554 C 0 0 0 0 0 0 0.0932 3.0789 2.8744 C 0 0 0 0 0 0 1.0394 3.5404 3.8097 C 0 0 0 0 0 0 1.9208 2.6306 4.4254 C 0 0 0 0 0 0 1.8555 1.2623 4.1052 C 0 0 0 0 0 0 0.9079 0.7994 3.1724 C 0 0 0 0 0 0 2.8415 3.0648 5.3314 O 0 0 0 0 0 0 -2.2878 1.3664 1.7405 C 0 0 0 0 0 0 -3.0836 1.6662 3.1855 S 0 0 0 0 0 0 -2.9061 1.2896 0.5314 N 0 0 0 0 0 0 -4.3396 1.4161 0.2622 C 0 0 0 0 0 0 -5.0336 0.0417 0.3638 C 0 0 0 0 0 0 -6.5251 0.1396 0.0068 C 0 0 0 0 0 0 -6.7277 0.7534 -1.3873 C 0 0 0 0 0 0 -6.0372 2.1221 -1.4933 C 0 0 0 0 0 0 -4.5448 2.0225 -1.1392 C 0 0 0 0 0 0 -0.8796 -0.5856 0.4954 H 0 0 0 0 0 0 0.6810 0.2160 0.6222 H 0 0 0 0 0 0 -0.5223 0.8625 -0.4657 H 0 0 0 0 0 0 -0.5778 3.7846 2.4070 H 0 0 0 0 0 0 1.0777 4.5934 4.0450 H 0 0 0 0 0 0 2.5309 0.5654 4.5794 H 0 0 0 0 0 0 0.8636 -0.2552 2.9445 H 0 0 0 0 0 0 2.7770 3.9866 5.5264 H 0 0 0 0 0 0 -2.3012 1.1318 -0.2577 H 0 0 0 0 0 0 -4.7979 2.0978 0.9805 H 0 0 0 0 0 0 -4.5482 -0.6735 -0.3017 H 0 0 0 0 0 0 -4.9300 -0.3584 1.3737 H 0 0 0 0 0 0 -7.0379 0.7480 0.7534 H 0 0 0 0 0 0 -6.9834 -0.8492 0.0495 H 0 0 0 0 0 0 -7.7933 0.8565 -1.5970 H 0 0 0 0 0 0 -6.3288 0.0797 -2.1471 H 0 0 0 0 0 0 -6.5252 2.8307 -0.8223 H 0 0 0 0 0 0 -6.1555 2.5217 -2.5012 H 0 0 0 0 0 0 -4.0938 3.0148 -1.1867 H 0 0 0 0 0 0 -4.0386 1.4143 -1.8903 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 10 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 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC03274387 > 23.6639 > 0.000105719 > 1 > ZINC03274387-1646 $$$$ 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 > ZINC03280829-1647 $$$$ ZINC03288034 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 4.2731 -0.5142 0.8808 C 0 0 0 0 0 0 3.4985 -0.7225 -0.4371 C 0 0 0 0 0 0 2.8425 -2.1132 -0.4131 C 0 0 0 0 0 0 4.4234 -0.6272 -1.6681 C 0 0 0 0 0 0 2.3901 0.1783 -0.5416 O 0 0 0 0 0 0 2.5001 1.5370 -0.5835 C 0 0 0 0 0 0 3.5500 2.1718 -0.5720 O 0 0 0 0 0 0 1.2409 2.1068 -0.6438 N 0 0 0 0 0 0 0.0627 1.3630 -0.6452 N 0 0 0 0 0 0 -1.1056 1.8075 -0.0453 C 0 0 0 0 0 0 -1.2618 3.0469 0.4584 C 0 0 0 0 0 0 -2.2226 0.8391 -0.0486 C 0 0 0 0 0 0 -3.4707 1.2551 -0.5660 C 0 0 0 0 0 0 -4.5734 0.3800 -0.5941 C 0 0 0 0 0 0 -4.4425 -0.9291 -0.0978 C 0 0 0 0 0 0 -3.2088 -1.3562 0.4268 C 0 0 0 0 0 0 -2.1023 -0.4840 0.4572 C 0 0 0 0 0 0 -0.6249 -1.0746 1.1373 Cl 0 0 0 0 0 0 3.6054 -0.5550 1.7418 H 0 0 0 0 0 0 5.0348 -1.2821 1.0159 H 0 0 0 0 0 0 4.7836 0.4486 0.9070 H 0 0 0 0 0 0 2.2605 -2.2936 -1.3175 H 0 0 0 0 0 0 3.5884 -2.9050 -0.3378 H 0 0 0 0 0 0 2.1664 -2.2174 0.4364 H 0 0 0 0 0 0 4.9388 0.3319 -1.7187 H 0 0 0 0 0 0 5.1920 -1.3998 -1.6437 H 0 0 0 0 0 0 3.8623 -0.7476 -2.5951 H 0 0 0 0 0 0 1.1613 3.1108 -0.6884 H 0 0 0 0 0 0 0.2067 0.3627 -0.7387 H 0 0 0 0 0 0 -2.2008 3.3510 0.8983 H 0 0 0 0 0 0 -0.4702 3.7804 0.4521 H 0 0 0 0 0 0 -3.5823 2.2563 -0.9564 H 0 0 0 0 0 0 -5.5186 0.7144 -0.9977 H 0 0 0 0 0 0 -5.2862 -1.6039 -0.1165 H 0 0 0 0 0 0 -3.1082 -2.3593 0.8144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 M END > ZINC03288034 > -2.20654 > 0.000112315 > 1 > ZINC03288034-1648 $$$$ ZINC03289680 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.5758 0.6712 -0.1449 C 0 0 0 0 0 0 -0.8768 1.5018 1.0543 C 0 0 0 0 0 0 -0.7129 2.8250 1.3527 C 0 0 0 0 0 0 -1.2017 2.9989 2.6769 C 0 0 0 0 0 0 -1.6323 1.7705 3.0935 C 0 0 0 0 0 0 -1.4358 0.8474 2.1085 O 0 0 0 0 0 0 -2.2410 1.2713 4.3675 C 0 0 1 0 0 0 -2.5275 2.1528 4.9421 H 0 0 0 0 0 0 -3.5314 0.4804 4.0962 C 0 0 0 0 0 0 -4.3220 0.1848 5.3282 N 0 3 0 0 0 0 -4.7837 1.1384 5.9462 O 0 0 0 0 0 0 -4.4836 -0.9909 5.6332 O 0 5 0 0 0 0 -1.2496 0.4833 5.1855 C 0 0 0 0 0 0 -0.2989 -0.3920 4.7184 C 0 0 0 0 0 0 0.4087 -0.9100 5.7899 N 0 0 0 0 0 0 1.1620 -1.5746 5.6946 H 0 0 0 0 0 0 -0.0594 -0.3926 6.9785 C 0 0 0 0 0 0 -1.1176 0.4940 6.6207 C 0 0 0 0 0 0 -1.7834 1.1604 7.6772 C 0 0 0 0 0 0 -1.4095 0.9564 9.0217 C 0 0 0 0 0 0 -0.3570 0.0778 9.3423 C 0 0 0 0 0 0 0.3227 -0.6017 8.3148 C 0 0 0 0 0 0 0.1533 -0.1025 0.0951 H 0 0 0 0 0 0 -0.1683 1.2820 -0.9505 H 0 0 0 0 0 0 -1.4786 0.1841 -0.5135 H 0 0 0 0 0 0 -0.2906 3.5760 0.7006 H 0 0 0 0 0 0 -1.2315 3.9104 3.2563 H 0 0 0 0 0 0 -4.2129 1.0494 3.4643 H 0 0 0 0 0 0 -3.3287 -0.4713 3.6046 H 0 0 0 0 0 0 -0.0692 -0.6790 3.7005 H 0 0 0 0 0 0 -2.5990 1.8311 7.4523 H 0 0 0 0 0 0 -1.9374 1.4739 9.8108 H 0 0 0 0 0 0 -0.0763 -0.0763 10.3750 H 0 0 0 0 0 0 1.1273 -1.2794 8.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03289680 > 7_R_5_9_13_8 > -3.56504 > 6.47848e-05 > 1 > 7_R_5_9_13_8 > 7_R_5_9_13_8 > ZINC03289680-1649 $$$$ ZINC03292822 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.7753 1.9039 3.2334 C 0 0 0 0 0 0 -2.5874 1.8397 2.3696 N 0 0 0 0 0 0 -2.8536 1.5722 0.9917 C 0 0 0 0 0 0 -3.4691 0.3584 0.6194 C 0 0 0 0 0 0 -3.7187 0.0819 -0.7383 C 0 0 0 0 0 0 -3.3672 1.0198 -1.7269 C 0 0 0 0 0 0 -2.7675 2.2406 -1.3595 C 0 0 0 0 0 0 -2.5139 2.5180 -0.0025 C 0 0 0 0 0 0 -3.6140 0.7358 -3.0360 O 0 0 0 0 0 0 -1.3223 1.9965 2.8995 C 0 0 0 0 0 0 -1.0352 2.5515 4.4608 S 0 0 0 0 0 0 -0.3909 1.5919 1.9877 N 0 0 0 0 0 0 0.9562 1.5788 1.9888 C 0 0 0 0 0 0 1.6934 1.9882 2.8829 O 0 0 0 0 0 0 1.5926 1.0009 0.7140 C 0 0 0 0 0 0 2.4915 -0.2109 1.0423 C 0 0 0 0 0 0 3.1467 -0.7856 -0.2257 C 0 0 0 0 0 0 3.9417 0.2939 -0.9774 C 0 0 0 0 0 0 3.0610 1.5104 -1.3043 C 0 0 0 0 0 0 2.4061 2.0793 -0.0336 C 0 0 0 0 0 0 -4.6927 1.7094 2.6769 H 0 0 0 0 0 0 -3.7145 1.1679 4.0366 H 0 0 0 0 0 0 -3.8777 2.8937 3.6810 H 0 0 0 0 0 0 -3.7454 -0.3674 1.3711 H 0 0 0 0 0 0 -4.1853 -0.8506 -1.0223 H 0 0 0 0 0 0 -2.5028 2.9730 -2.1082 H 0 0 0 0 0 0 -2.0658 3.4626 0.2732 H 0 0 0 0 0 0 -3.4190 1.4415 -3.6334 H 0 0 0 0 0 0 -0.7989 1.2386 1.1395 H 0 0 0 0 0 0 0.7982 0.6573 0.0494 H 0 0 0 0 0 0 3.2699 0.0842 1.7489 H 0 0 0 0 0 0 1.9096 -0.9878 1.5403 H 0 0 0 0 0 0 2.3806 -1.2015 -0.8815 H 0 0 0 0 0 0 3.8058 -1.6133 0.0399 H 0 0 0 0 0 0 4.3597 -0.1219 -1.8952 H 0 0 0 0 0 0 4.7911 0.6107 -0.3700 H 0 0 0 0 0 0 2.2900 1.2234 -2.0208 H 0 0 0 0 0 0 3.6606 2.2814 -1.7902 H 0 0 0 0 0 0 1.7645 2.9216 -0.2959 H 0 0 0 0 0 0 3.1805 2.4810 0.6233 H 0 0 0 0 0 0 1 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 10 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 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 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03292822 > 17.0123 > 9.97172e-05 > 1 > ZINC03292822-1650 $$$$ ZINC03300932 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.5873 0.0184 -3.1267 C 0 0 0 0 0 0 7.0623 -1.1307 -2.2563 C 0 0 0 0 0 0 6.2315 -0.6543 -1.1094 C 0 0 0 0 0 0 4.9104 -0.4065 -1.2520 N 0 0 0 0 0 0 4.3754 0.0508 -0.1047 N 0 3 0 0 0 0 5.2980 0.1287 0.8724 C 0 0 0 0 0 0 6.9295 -0.3314 0.4828 S 0 0 0 0 0 0 4.9535 0.5799 2.1388 N 0 0 0 0 0 0 2.9188 0.3278 -0.0822 C 0 0 0 0 0 0 2.4290 1.7061 0.3916 C 0 0 0 0 0 0 3.1862 2.3782 1.0962 O 0 0 0 0 0 0 1.0782 2.1007 0.0147 C 0 0 0 0 0 0 0.1806 1.3187 -0.6780 C 0 0 0 0 0 0 -0.9997 2.0241 -0.8443 N 0 0 0 0 0 0 -1.8144 1.6661 -1.3253 H 0 0 0 0 0 0 -0.9083 3.2727 -0.2683 C 0 0 0 0 0 0 0.4037 3.3473 0.2865 C 0 0 0 0 0 0 0.7523 4.5514 0.9465 C 0 0 0 0 0 0 -0.1590 5.6225 1.0479 C 0 0 0 0 0 0 -1.4465 5.5159 0.4894 C 0 0 0 0 0 0 -1.8237 4.3338 -0.1730 C 0 0 0 0 0 0 6.7664 0.5979 -3.5516 H 0 0 0 0 0 0 8.2189 0.7000 -2.5563 H 0 0 0 0 0 0 8.1815 -0.3643 -3.9575 H 0 0 0 0 0 0 7.8970 -1.7173 -1.8709 H 0 0 0 0 0 0 6.4634 -1.8102 -2.8649 H 0 0 0 0 0 0 4.2152 1.2840 2.1221 H 0 0 0 0 0 0 5.7006 0.8340 2.7679 H 0 0 0 0 0 0 2.4525 -0.4341 0.5428 H 0 0 0 0 0 0 2.5503 0.1678 -1.0961 H 0 0 0 0 0 0 0.2708 0.3150 -1.0722 H 0 0 0 0 0 0 1.7355 4.6547 1.3797 H 0 0 0 0 0 0 0.1296 6.5330 1.5558 H 0 0 0 0 0 0 -2.1422 6.3405 0.5691 H 0 0 0 0 0 0 -2.8108 4.2499 -0.6026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 5 1 M END > ZINC03300932 > 29.4736 > 9.2945e-05 > 1 > ZINC03300932-1651 $$$$ ZINC03304260 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.7528 5.2065 1.4847 C 0 0 0 0 0 0 0.6913 3.6772 1.6101 C 0 0 1 0 0 0 1.5235 3.2706 1.0343 H 0 0 0 0 0 0 0.8598 3.2261 3.0722 C 0 0 0 0 0 0 0.5950 1.7416 3.2612 C 0 0 0 0 0 0 -0.0783 1.0121 2.3465 C 0 0 0 0 0 0 -0.6679 1.5617 1.0522 C 0 0 0 0 0 0 -0.6177 3.1107 1.0330 C 0 0 0 0 0 0 0.1267 0.9857 -0.1352 C 0 0 0 0 0 0 -2.1336 1.1068 0.9325 C 0 0 0 0 0 0 1.1169 1.2322 4.4397 N 0 0 0 0 0 0 0.9913 -0.0994 4.8211 N 0 0 0 0 0 0 1.4292 -0.5084 6.0183 C 0 0 0 0 0 0 1.9604 0.2599 6.8203 O 0 0 0 0 0 0 1.2404 -1.9689 6.3063 C 0 0 0 0 0 0 -0.0019 -2.5887 6.0298 C 0 0 0 0 0 0 -0.1993 -3.9544 6.3133 C 0 0 0 0 0 0 0.8425 -4.7116 6.8804 C 0 0 0 0 0 0 2.0787 -4.1009 7.1649 C 0 0 0 0 0 0 2.2809 -2.7356 6.8833 C 0 0 0 0 0 0 3.4906 -2.1881 7.1509 F 0 0 0 0 0 0 1.6938 5.5951 1.8753 H 0 0 0 0 0 0 0.6770 5.5188 0.4427 H 0 0 0 0 0 0 -0.0585 5.6848 2.0346 H 0 0 0 0 0 0 0.1538 3.7674 3.7038 H 0 0 0 0 0 0 1.8595 3.4791 3.4290 H 0 0 0 0 0 0 -0.2434 -0.0419 2.5069 H 0 0 0 0 0 0 -0.7744 3.4776 0.0175 H 0 0 0 0 0 0 -1.4461 3.5106 1.6204 H 0 0 0 0 0 0 0.0733 -0.1033 -0.1607 H 0 0 0 0 0 0 1.1821 1.2543 -0.0823 H 0 0 0 0 0 0 -0.2564 1.3526 -1.0880 H 0 0 0 0 0 0 -2.2170 0.0196 0.9080 H 0 0 0 0 0 0 -2.7298 1.4603 1.7749 H 0 0 0 0 0 0 -2.5948 1.4904 0.0216 H 0 0 0 0 0 0 1.6048 1.8236 5.1066 H 0 0 0 0 0 0 0.5959 -0.7282 4.1407 H 0 0 0 0 0 0 -0.8176 -2.0143 5.6141 H 0 0 0 0 0 0 -1.1523 -4.4199 6.1034 H 0 0 0 0 0 0 0.6943 -5.7588 7.1018 H 0 0 0 0 0 0 2.8814 -4.6774 7.6006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 M END > ZINC03304260 > 2_R_4_8_1_3 > 12.9079 > 7.02283e-05 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC03304260-1652 $$$$ ZINC03304263 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0316 1.2915 2.6088 C 0 0 0 0 0 0 -0.7535 1.5987 1.2887 C 0 0 2 0 0 0 -0.8469 2.6828 1.2144 H 0 0 0 0 0 0 -2.1704 0.9973 1.2699 C 0 0 0 0 0 0 -2.8320 1.0994 -0.0945 C 0 0 0 0 0 0 -2.1217 1.3276 -1.2195 C 0 0 0 0 0 0 -0.6060 1.4821 -1.2801 C 0 0 0 0 0 0 0.0457 1.0984 0.0728 C 0 0 0 0 0 0 -0.2732 2.9428 -1.6392 C 0 0 0 0 0 0 -0.0491 0.5635 -2.3826 C 0 0 0 0 0 0 -4.2096 0.9539 -0.0537 N 0 0 0 0 0 0 -5.0234 1.0432 -1.1781 N 0 0 0 0 0 0 -6.3564 1.0158 -1.0571 C 0 0 0 0 0 0 -6.9140 0.9045 0.0347 O 0 0 0 0 0 0 -7.1200 1.1156 -2.3450 C 0 0 0 0 0 0 -6.7610 2.0916 -3.3053 C 0 0 0 0 0 0 -7.4815 2.2093 -4.5102 C 0 0 0 0 0 0 -8.5707 1.3550 -4.7633 C 0 0 0 0 0 0 -8.9384 0.3863 -3.8102 C 0 0 0 0 0 0 -8.2211 0.2648 -2.6039 C 0 0 0 0 0 0 -8.5909 -0.6930 -1.7205 F 0 0 0 0 0 0 0.9544 1.7562 2.6350 H 0 0 0 0 0 0 -0.5950 1.6705 3.4621 H 0 0 0 0 0 0 0.1032 0.2185 2.7493 H 0 0 0 0 0 0 -2.7914 1.4785 2.0272 H 0 0 0 0 0 0 -2.1200 -0.0610 1.5303 H 0 0 0 0 0 0 -2.6227 1.4058 -2.1718 H 0 0 0 0 0 0 0.1250 0.0122 0.1453 H 0 0 0 0 0 0 1.0705 1.4705 0.1134 H 0 0 0 0 0 0 0.8038 3.1056 -1.6923 H 0 0 0 0 0 0 -0.6924 3.2214 -2.6067 H 0 0 0 0 0 0 -0.6731 3.6401 -0.9027 H 0 0 0 0 0 0 -0.2941 -0.4821 -2.1904 H 0 0 0 0 0 0 -0.4552 0.8181 -3.3622 H 0 0 0 0 0 0 1.0370 0.6377 -2.4497 H 0 0 0 0 0 0 -4.7049 0.8096 0.8218 H 0 0 0 0 0 0 -4.5572 1.0891 -2.0699 H 0 0 0 0 0 0 -5.9402 2.7684 -3.1148 H 0 0 0 0 0 0 -7.2042 2.9601 -5.2371 H 0 0 0 0 0 0 -9.1276 1.4437 -5.6851 H 0 0 0 0 0 0 -9.7739 -0.2716 -3.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 M END > ZINC03304263 > 2_S_4_8_1_3 > 12.9036 > 0.000100479 > 1 > 2_S_4_8_1_3 > 2_S_4_8_1_3 > ZINC03304263-1653 $$$$ ZINC03305073 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.4174 -0.7611 0.5979 C 0 0 0 0 0 0 -7.3395 0.2916 0.4419 C 0 0 0 0 0 0 -6.8953 1.5609 0.0242 C 0 0 0 0 0 0 -5.5296 1.7724 -0.2515 C 0 0 0 0 0 0 -4.6072 0.7111 -0.1359 C 0 0 0 0 0 0 -5.0525 -0.5510 0.3220 C 0 0 0 0 0 0 -3.2511 1.0402 -0.4031 N 0 0 0 0 0 0 -2.2506 0.3281 -0.9920 C 0 0 0 0 0 0 -2.4178 -1.1970 -1.6714 S 0 0 0 0 0 0 -1.1345 1.1104 -0.9433 N 0 0 0 0 0 0 0.1280 0.9213 -1.3868 C 0 0 0 0 0 0 0.5604 -0.0664 -1.9771 O 0 0 0 0 0 0 1.0923 2.0856 -1.1043 C 0 0 0 0 0 0 1.6384 2.6823 -2.4198 C 0 0 0 0 0 0 2.6208 3.8357 -2.1516 C 0 0 0 0 0 0 3.7733 3.3823 -1.2413 C 0 0 0 0 0 0 3.2452 2.7796 0.0703 C 0 0 0 0 0 0 2.2610 1.6291 -0.2039 C 0 0 0 0 0 0 -5.0849 3.0121 -0.6227 O 0 0 0 0 0 0 -6.7537 -1.7321 0.9323 H 0 0 0 0 0 0 -8.3861 0.1270 0.6544 H 0 0 0 0 0 0 -7.6106 2.3639 -0.0723 H 0 0 0 0 0 0 -4.3595 -1.3662 0.4677 H 0 0 0 0 0 0 -3.1072 2.0320 -0.2938 H 0 0 0 0 0 0 -1.2477 1.9938 -0.4820 H 0 0 0 0 0 0 0.5502 2.8723 -0.5780 H 0 0 0 0 0 0 2.1430 1.9054 -2.9980 H 0 0 0 0 0 0 0.8159 3.0363 -3.0431 H 0 0 0 0 0 0 2.0933 4.6706 -1.6884 H 0 0 0 0 0 0 3.0199 4.2100 -3.0953 H 0 0 0 0 0 0 4.4330 4.2240 -1.0266 H 0 0 0 0 0 0 4.3812 2.6420 -1.7640 H 0 0 0 0 0 0 2.7529 3.5548 0.6591 H 0 0 0 0 0 0 4.0790 2.4185 0.6738 H 0 0 0 0 0 0 1.8790 1.2380 0.7402 H 0 0 0 0 0 0 2.7946 0.8033 -0.6793 H 0 0 0 0 0 0 -5.7923 3.6186 -0.7823 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03305073 > 7.98577 > 8.08819e-05 > 1 > ZINC03305073-1654 $$$$ ZINC03305074 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5830 1.4921 1.0383 C 0 0 0 0 0 0 1.0508 2.8115 0.8833 C 0 0 0 0 0 0 0.2958 3.7523 0.1450 C 0 0 0 0 0 0 -0.9510 3.3674 -0.3926 C 0 0 0 0 0 0 -1.4196 2.0487 -0.2347 C 0 0 0 0 0 0 -0.6500 1.1078 0.4773 C 0 0 0 0 0 0 -2.6226 1.6947 -0.7710 O 0 0 0 0 0 0 0.6988 5.1103 0.0078 N 0 0 0 0 0 0 1.8974 5.6160 -0.4008 C 0 0 0 0 0 0 3.1638 4.6922 -0.9994 S 0 0 0 0 0 0 1.8357 6.9707 -0.2513 N 0 0 0 0 0 0 2.7248 7.9533 -0.5192 C 0 0 0 0 0 0 3.8472 7.8178 -1.0009 O 0 0 0 0 0 0 2.2432 9.3722 -0.1728 C 0 0 0 0 0 0 2.1871 10.2602 -1.4351 C 0 0 0 0 0 0 1.7259 11.6893 -1.0998 C 0 0 0 0 0 0 2.6252 12.3252 -0.0279 C 0 0 0 0 0 0 2.6967 11.4492 1.2330 C 0 0 0 0 0 0 3.1553 10.0208 0.8914 C 0 0 0 0 0 0 1.1734 0.7752 1.5897 H 0 0 0 0 0 0 1.9956 3.0925 1.3272 H 0 0 0 0 0 0 -1.5533 4.0755 -0.9423 H 0 0 0 0 0 0 -0.9953 0.0923 0.6050 H 0 0 0 0 0 0 -2.8283 0.7777 -0.6724 H 0 0 0 0 0 0 -0.0528 5.7652 0.1417 H 0 0 0 0 0 0 0.9872 7.3284 0.1454 H 0 0 0 0 0 0 1.2356 9.3118 0.2404 H 0 0 0 0 0 0 3.1724 10.2999 -1.9044 H 0 0 0 0 0 0 1.5174 9.8212 -2.1760 H 0 0 0 0 0 0 0.6928 11.6724 -0.7501 H 0 0 0 0 0 0 1.7348 12.3030 -2.0017 H 0 0 0 0 0 0 2.2556 13.3190 0.2283 H 0 0 0 0 0 0 3.6293 12.4665 -0.4312 H 0 0 0 0 0 0 1.7188 11.4186 1.7153 H 0 0 0 0 0 0 3.3815 11.8957 1.9553 H 0 0 0 0 0 0 3.1705 9.4123 1.7968 H 0 0 0 0 0 0 4.1851 10.0494 0.5292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03305074 > 23.9054 > 5.67282e-05 > 1 > ZINC03305074-1655 $$$$ ZINC03305078 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -7.3194 0.1075 0.6189 C 0 0 0 0 0 0 -6.2513 -0.4402 1.3515 C 0 0 0 0 0 0 -4.9302 -0.0535 1.0606 C 0 0 0 0 0 0 -4.6664 0.8710 0.0272 C 0 0 0 0 0 0 -5.7437 1.4431 -0.7040 C 0 0 0 0 0 0 -7.0642 1.0432 -0.4011 C 0 0 0 0 0 0 -5.5234 2.4533 -1.8255 C 0 0 0 0 0 0 -6.5009 3.4765 -1.8611 O 0 0 0 0 0 0 -3.3141 1.2560 -0.1772 N 0 0 0 0 0 0 -2.4853 0.8699 -1.1869 C 0 0 0 0 0 0 -2.9462 -0.1586 -2.4290 S 0 0 0 0 0 0 -1.2745 1.4609 -0.9744 N 0 0 0 0 0 0 -0.1200 1.4329 -1.6767 C 0 0 0 0 0 0 0.0807 0.8418 -2.7352 O 0 0 0 0 0 0 1.0324 2.2428 -1.0595 C 0 0 0 0 0 0 1.4802 3.3771 -2.0070 C 0 0 0 0 0 0 2.6469 4.1834 -1.4103 C 0 0 0 0 0 0 3.8315 3.2687 -1.0603 C 0 0 0 0 0 0 3.4000 2.1298 -0.1227 C 0 0 0 0 0 0 2.2312 1.3291 -0.7229 C 0 0 0 0 0 0 -8.3355 -0.1882 0.8372 H 0 0 0 0 0 0 -6.4455 -1.1586 2.1346 H 0 0 0 0 0 0 -4.1183 -0.4844 1.6279 H 0 0 0 0 0 0 -7.8904 1.4620 -0.9576 H 0 0 0 0 0 0 -4.5474 2.9297 -1.7403 H 0 0 0 0 0 0 -5.5331 1.9173 -2.7755 H 0 0 0 0 0 0 -6.3604 3.9967 -2.6378 H 0 0 0 0 0 0 -2.9287 1.8023 0.5744 H 0 0 0 0 0 0 -1.2027 2.0302 -0.1520 H 0 0 0 0 0 0 0.6862 2.6977 -0.1306 H 0 0 0 0 0 0 1.7857 2.9582 -2.9682 H 0 0 0 0 0 0 0.6432 4.0434 -2.2203 H 0 0 0 0 0 0 2.3132 4.7109 -0.5158 H 0 0 0 0 0 0 2.9679 4.9499 -2.1171 H 0 0 0 0 0 0 4.6293 3.8512 -0.5977 H 0 0 0 0 0 0 4.2507 2.8482 -1.9759 H 0 0 0 0 0 0 3.1091 2.5406 0.8450 H 0 0 0 0 0 0 4.2452 1.4665 0.0668 H 0 0 0 0 0 0 1.9255 0.5462 -0.0274 H 0 0 0 0 0 0 2.5711 0.8159 -1.6249 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 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03305078 > 27.9589 > 9.33894e-05 > 1 > ZINC03305078-1656 $$$$ ZINC03305469 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.1797 -1.1933 -0.6174 C 0 0 0 0 0 0 -7.2777 -0.3213 -0.7202 C 0 0 0 0 0 0 -7.1286 1.0564 -0.4370 C 0 0 0 0 0 0 -5.8568 1.5573 -0.0394 C 0 0 0 0 0 0 -5.7171 2.9373 0.2466 C 0 0 0 0 0 0 -6.8157 3.8083 0.1302 C 0 0 0 0 0 0 -8.0676 3.3107 -0.2690 C 0 0 0 0 0 0 -8.2297 1.9421 -0.5478 C 0 0 0 0 0 0 -9.4676 1.5040 -0.9221 O 0 0 0 0 0 0 -4.7543 0.6696 0.0743 C 0 0 0 0 0 0 -4.9225 -0.6989 -0.2322 C 0 0 0 0 0 0 -3.4592 1.1712 0.3897 N 0 0 0 0 0 0 -2.6381 0.8105 1.4155 C 0 0 0 0 0 0 -3.0658 -0.2661 2.6289 S 0 0 0 0 0 0 -1.4664 1.4917 1.2579 N 0 0 0 0 0 0 -0.3376 1.5343 2.0003 C 0 0 0 0 0 0 -0.1364 0.9450 3.0601 O 0 0 0 0 0 0 0.7103 2.4160 1.3967 C 0 0 0 0 0 0 2.1597 2.0140 1.5869 C 0 0 0 0 0 0 1.6028 3.1939 2.3437 C 0 0 0 0 0 0 -6.2992 -2.2446 -0.8362 H 0 0 0 0 0 0 -8.2280 -0.7320 -1.0226 H 0 0 0 0 0 0 -4.7748 3.3479 0.5748 H 0 0 0 0 0 0 -6.7026 4.8588 0.3549 H 0 0 0 0 0 0 -8.9119 3.9797 -0.3541 H 0 0 0 0 0 0 -9.5167 0.5656 -1.0040 H 0 0 0 0 0 0 -4.0856 -1.3796 -0.1647 H 0 0 0 0 0 0 -3.1871 1.9596 -0.1720 H 0 0 0 0 0 0 -1.3989 2.0605 0.4351 H 0 0 0 0 0 0 0.4623 2.9019 0.4548 H 0 0 0 0 0 0 2.3753 1.1121 2.1588 H 0 0 0 0 0 0 2.8418 2.2088 0.7622 H 0 0 0 0 0 0 1.9062 4.1917 2.0342 H 0 0 0 0 0 0 1.4506 3.0712 3.4156 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03305469 > 15.356 > 9.51607e-05 > 1 > ZINC03305469-1657 $$$$ ZINC03311200 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.0498 1.8968 2.3338 C 0 0 0 0 0 0 3.4880 1.6093 0.8862 C 0 0 0 0 0 0 3.7199 2.8340 -0.0573 C 0 0 2 0 0 0 4.7650 3.1437 -0.0968 H 0 0 0 0 0 0 2.7390 4.0203 0.0840 C 0 0 0 0 0 0 1.3145 3.4728 0.0703 C 0 0 0 0 0 0 1.1378 2.1374 -0.0321 C 0 0 0 0 0 0 2.3858 1.2532 -0.1600 C 0 0 1 0 0 0 2.1926 0.1871 -0.2893 H 0 0 0 0 0 0 3.3455 1.8664 -1.1990 C 0 0 0 0 0 0 -0.1792 1.5362 -0.0360 C 0 0 0 0 0 0 -1.2874 2.1782 0.0688 N 0 0 0 0 0 0 -2.4315 1.4513 0.0488 N 0 0 0 0 0 0 -3.6602 1.9817 0.1283 C 0 0 0 0 0 0 -3.8845 3.1904 0.1651 O 0 0 0 0 0 0 -4.7866 0.9886 0.0802 C 0 0 0 0 0 0 -4.6746 -0.2788 0.7005 C 0 0 0 0 0 0 -5.7472 -1.1912 0.6530 C 0 0 0 0 0 0 -6.9428 -0.8434 -0.0020 C 0 0 0 0 0 0 -7.0705 0.4225 -0.6059 C 0 0 0 0 0 0 -5.9977 1.3347 -0.5590 C 0 0 0 0 0 0 -7.9714 -1.7363 -0.0399 O 0 0 0 0 0 0 4.6540 0.6102 1.0423 C 0 0 0 0 0 0 2.7183 0.9888 2.8381 H 0 0 0 0 0 0 3.8675 2.3162 2.9207 H 0 0 0 0 0 0 2.2274 2.6057 2.4073 H 0 0 0 0 0 0 2.9117 4.5684 1.0105 H 0 0 0 0 0 0 2.8588 4.7270 -0.7375 H 0 0 0 0 0 0 0.4927 4.1707 0.1584 H 0 0 0 0 0 0 4.1474 1.2138 -1.5429 H 0 0 0 0 0 0 2.8574 2.3381 -2.0534 H 0 0 0 0 0 0 -0.1563 0.4501 -0.1368 H 0 0 0 0 0 0 -2.3359 0.4528 -0.0434 H 0 0 0 0 0 0 -3.7770 -0.5596 1.2312 H 0 0 0 0 0 0 -5.6583 -2.1579 1.1275 H 0 0 0 0 0 0 -7.9848 0.7086 -1.1047 H 0 0 0 0 0 0 -6.1024 2.3088 -1.0171 H 0 0 0 0 0 0 -8.7442 -1.4064 -0.4713 H 0 0 0 0 0 0 5.0749 0.2657 0.1000 H 0 0 0 0 0 0 5.4792 1.0509 1.6027 H 0 0 0 0 0 0 4.3408 -0.2853 1.5801 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 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 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 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03311200 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > 33.5429 > 4.71187e-05 > 1 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > ZINC03311200-1658 $$$$ ZINC03313643 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.0249 0.4780 2.3854 C 0 0 0 0 0 0 -4.9093 0.5680 3.2404 C 0 0 0 0 0 0 -3.9088 1.5282 2.9947 C 0 0 0 0 0 0 -4.0229 2.4039 1.8950 C 0 0 0 0 0 0 -5.1377 2.3071 1.0364 C 0 0 0 0 0 0 -6.1380 1.3468 1.2826 C 0 0 0 0 0 0 -2.9328 3.4249 1.6157 C 0 0 0 0 0 0 -1.8874 2.8983 0.7377 N 0 0 0 0 0 0 -0.8654 2.1470 1.1583 C 0 0 0 0 0 0 -0.5545 1.9006 2.3243 O 0 0 0 0 0 0 -0.1089 1.6103 -0.0554 C 0 0 0 0 0 0 1.3476 2.1394 -0.0854 C 0 0 0 0 0 0 1.9956 2.3044 -1.4766 C 0 0 0 0 0 0 1.7921 1.1601 -2.4896 C 0 0 0 0 0 0 1.6727 -0.2524 -1.8936 C 0 0 0 0 0 0 0.2477 -0.5898 -1.4184 C 0 0 0 0 0 0 -0.1613 0.0631 -0.0861 C 0 0 0 0 0 0 -0.9343 2.2048 -1.0901 N 0 0 0 0 0 0 -1.9543 2.9118 -0.6014 C 0 0 0 0 0 0 -2.8022 3.4740 -1.2892 O 0 0 0 0 0 0 -6.7922 -0.2587 2.5740 H 0 0 0 0 0 0 -4.8189 -0.1005 4.0842 H 0 0 0 0 0 0 -3.0498 1.5872 3.6489 H 0 0 0 0 0 0 -5.2253 2.9662 0.1837 H 0 0 0 0 0 0 -6.9912 1.2762 0.6236 H 0 0 0 0 0 0 -2.4939 3.7529 2.5597 H 0 0 0 0 0 0 -3.3783 4.3178 1.1733 H 0 0 0 0 0 0 1.4095 3.1047 0.4213 H 0 0 0 0 0 0 1.9715 1.4779 0.5176 H 0 0 0 0 0 0 3.0663 2.4479 -1.3247 H 0 0 0 0 0 0 1.6463 3.2329 -1.9304 H 0 0 0 0 0 0 2.6328 1.1781 -3.1850 H 0 0 0 0 0 0 0.9174 1.3645 -3.1076 H 0 0 0 0 0 0 2.4034 -0.4086 -1.0988 H 0 0 0 0 0 0 1.9345 -0.9661 -2.6762 H 0 0 0 0 0 0 0.1770 -1.6712 -1.2929 H 0 0 0 0 0 0 -0.4760 -0.3437 -2.1962 H 0 0 0 0 0 0 0.4699 -0.3326 0.7116 H 0 0 0 0 0 0 -1.1700 -0.2752 0.1608 H 0 0 0 0 0 0 -0.7765 2.0661 -2.0743 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 19 1 0 0 0 8 9 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 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 M END > ZINC03313643 > 13.6009 > 9.1326e-05 > 1 > ZINC03313643-1659 $$$$ ZINC03313978 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 8.8163 1.7938 0.9635 C 0 0 0 0 0 0 10.2083 2.0036 0.9914 C 0 0 0 0 0 0 10.8159 2.8397 0.0368 C 0 0 0 0 0 0 10.0299 3.4754 -0.9438 C 0 0 0 0 0 0 8.6372 3.2694 -0.9700 C 0 0 0 0 0 0 8.0254 2.4086 -0.0295 C 0 0 0 0 0 0 6.6174 2.2162 0.0164 N 0 0 0 0 0 0 5.7655 1.8645 -0.9886 C 0 0 0 0 0 0 6.2524 1.4113 -2.5290 S 0 0 0 0 0 0 4.4983 1.9328 -0.4871 N 0 0 0 0 0 0 3.2918 1.6667 -1.0358 C 0 0 0 0 0 0 3.0770 1.2609 -2.1758 O 0 0 0 0 0 0 2.0911 1.9101 -0.1021 C 0 0 0 0 0 0 1.0541 2.8704 -0.7272 C 0 0 0 0 0 0 -0.1634 2.0139 -1.0796 C 0 0 0 0 0 0 -0.1663 0.9224 -0.0149 C 0 0 0 0 0 0 1.3161 0.6064 0.2025 C 0 0 0 0 0 0 12.1642 3.0316 0.0746 O 0 0 0 0 0 0 8.3681 1.1466 1.7026 H 0 0 0 0 0 0 10.8132 1.5204 1.7448 H 0 0 0 0 0 0 10.4799 4.1246 -1.6800 H 0 0 0 0 0 0 8.0443 3.7697 -1.7222 H 0 0 0 0 0 0 6.2365 2.2611 0.9460 H 0 0 0 0 0 0 4.4195 2.2540 0.4592 H 0 0 0 0 0 0 2.4388 2.3473 0.8346 H 0 0 0 0 0 0 1.4282 3.4035 -1.6038 H 0 0 0 0 0 0 0.7698 3.6271 0.0048 H 0 0 0 0 0 0 -0.0245 1.5659 -2.0656 H 0 0 0 0 0 0 -1.0914 2.5864 -1.1024 H 0 0 0 0 0 0 -0.6049 1.3077 0.9068 H 0 0 0 0 0 0 -0.7424 0.0459 -0.3153 H 0 0 0 0 0 0 1.5019 0.2470 1.2150 H 0 0 0 0 0 0 1.6107 -0.1973 -0.4761 H 0 0 0 0 0 0 12.4946 3.5509 -0.6421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03313978 > 26.6509 > 0.000136649 > 1 > ZINC03313978-1660 $$$$ ZINC03318814 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4873 0.0516 3.0743 C 0 0 0 0 0 0 -2.2064 1.0748 3.7224 C 0 0 0 0 0 0 -2.1558 2.3922 3.2263 C 0 0 0 0 0 0 -1.3872 2.6876 2.0848 C 0 0 0 0 0 0 -0.6634 1.6650 1.4335 C 0 0 0 0 0 0 -0.7171 0.3457 1.9318 C 0 0 0 0 0 0 0.1668 1.9852 0.1970 C 0 0 0 0 0 0 -0.5525 2.1801 -1.0756 N 0 0 0 0 0 0 -1.8397 1.9252 -1.3622 C 0 0 0 0 0 0 -2.6933 1.4065 -0.6432 O 0 0 0 0 0 0 -2.1263 2.3584 -2.7992 C 0 0 0 0 0 0 -2.5697 1.1539 -3.6685 C 0 0 0 0 0 0 -2.2278 1.2210 -5.1723 C 0 0 0 0 0 0 -2.4838 2.5587 -5.8949 C 0 0 0 0 0 0 -3.6634 3.3925 -5.3677 C 0 0 0 0 0 0 -3.2933 4.2640 -4.1537 C 0 0 0 0 0 0 -3.1714 3.5009 -2.8228 C 0 0 0 0 0 0 -0.7995 2.8256 -3.1439 N 0 0 0 0 0 0 0.0693 2.7101 -2.1403 C 0 0 0 0 0 0 1.2501 3.0402 -2.2082 O 0 0 0 0 0 0 -1.3468 3.9564 1.6111 F 0 0 0 0 0 0 -1.5300 -0.9605 3.4506 H 0 0 0 0 0 0 -2.8001 0.8495 4.5962 H 0 0 0 0 0 0 -2.7085 3.1798 3.7158 H 0 0 0 0 0 0 -0.1747 -0.4460 1.4362 H 0 0 0 0 0 0 0.9057 1.1963 0.0514 H 0 0 0 0 0 0 0.7405 2.8872 0.4196 H 0 0 0 0 0 0 -2.1434 0.2282 -3.2765 H 0 0 0 0 0 0 -3.6471 1.0218 -3.5575 H 0 0 0 0 0 0 -2.8011 0.4400 -5.6738 H 0 0 0 0 0 0 -1.1828 0.9441 -5.3184 H 0 0 0 0 0 0 -2.6524 2.3396 -6.9504 H 0 0 0 0 0 0 -1.5788 3.1667 -5.8795 H 0 0 0 0 0 0 -4.5281 2.7624 -5.1548 H 0 0 0 0 0 0 -3.9799 4.0630 -6.1680 H 0 0 0 0 0 0 -4.0668 5.0233 -4.0305 H 0 0 0 0 0 0 -2.3763 4.8189 -4.3551 H 0 0 0 0 0 0 -4.1492 3.0968 -2.5544 H 0 0 0 0 0 0 -2.9426 4.2245 -2.0375 H 0 0 0 0 0 0 -0.5591 3.1965 -4.0481 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 19 1 0 0 0 8 9 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 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 M END > ZINC03318814 > 15.5095 > 0.000132378 > 1 > ZINC03318814-1661 $$$$ ZINC03319694 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.6987 -1.4673 0.5407 C 0 0 0 0 0 0 4.1402 -0.0824 0.2681 C 0 0 0 0 0 0 2.7804 0.1871 0.5235 C 0 0 0 0 0 0 2.2439 1.4730 0.2721 C 0 0 0 0 0 0 3.0740 2.4987 -0.2321 C 0 0 0 0 0 0 4.4391 2.2201 -0.4860 C 0 0 0 0 0 0 4.9692 0.9403 -0.2392 C 0 0 0 0 0 0 6.6408 0.6483 -0.5638 Cl 0 0 0 0 0 0 2.4866 3.7314 -0.4450 O 0 0 0 0 0 0 3.2871 4.7723 -0.9874 C 0 0 0 0 0 0 0.8906 1.8359 0.4997 N 0 0 0 0 0 0 -0.1561 1.1116 0.9287 C 0 0 0 0 0 0 -0.1295 -0.0994 1.1537 O 0 0 0 0 0 0 -1.4365 1.9018 1.0665 C 0 0 0 0 0 0 -1.3799 3.1853 1.6640 C 0 0 0 0 0 0 -2.5404 3.9647 1.8258 C 0 0 0 0 0 0 -3.7819 3.4673 1.3954 C 0 0 0 0 0 0 -3.8617 2.1901 0.8126 C 0 0 0 0 0 0 -2.7051 1.3994 0.6495 C 0 0 0 0 0 0 -2.8600 0.1896 0.0864 N 0 0 0 0 0 0 5.0986 -1.9018 -0.3759 H 0 0 0 0 0 0 5.5030 -1.4141 1.2750 H 0 0 0 0 0 0 3.9331 -2.1407 0.9269 H 0 0 0 0 0 0 2.1664 -0.6094 0.9136 H 0 0 0 0 0 0 5.1085 2.9728 -0.8711 H 0 0 0 0 0 0 4.1142 5.0270 -0.3233 H 0 0 0 0 0 0 3.6803 4.5036 -1.9689 H 0 0 0 0 0 0 2.6779 5.6675 -1.1116 H 0 0 0 0 0 0 0.6846 2.7998 0.2853 H 0 0 0 0 0 0 -0.4389 3.5806 2.0189 H 0 0 0 0 0 0 -2.4792 4.9416 2.2840 H 0 0 0 0 0 0 -4.6759 4.0614 1.5159 H 0 0 0 0 0 0 -4.8252 1.8240 0.4889 H 0 0 0 0 0 0 -2.1011 -0.4685 0.2393 H 0 0 0 0 0 0 -3.7755 -0.2340 0.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03319694 > 21.2962 > 9.79238e-05 > 1 > ZINC03319694-1662 $$$$ ZINC03322345 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3198 -0.2295 0.5535 C 0 0 0 0 0 0 0.0581 1.1933 0.1089 C 0 0 0 0 0 0 1.5714 1.4176 0.2267 C 0 0 0 0 0 0 -0.6640 2.2015 0.8752 N 0 0 0 0 0 0 -2.0027 2.5243 0.7386 C 0 0 0 0 0 0 -2.7324 1.9944 -0.1906 N 0 0 0 0 0 0 -4.0498 2.3716 -0.2625 N 0 0 0 0 0 0 -4.7222 3.2994 0.5454 C 0 0 0 0 0 0 -4.1268 3.9223 1.5767 C 0 0 0 0 0 0 -2.4354 3.7334 2.0278 S 0 0 0 0 0 0 -6.1598 3.4822 0.2712 C 0 0 0 0 0 0 -7.0952 3.5381 1.3263 C 0 0 0 0 0 0 -8.4653 3.7221 1.0540 C 0 0 0 0 0 0 -8.9198 3.8589 -0.2814 C 0 0 0 0 0 0 -7.9779 3.8084 -1.3279 C 0 0 0 0 0 0 -6.6082 3.6227 -1.0588 C 0 0 0 0 0 0 -10.2376 4.0424 -0.6381 O 0 0 0 0 0 0 -11.2109 4.0895 0.3946 C 0 0 0 0 0 0 -0.0828 -0.3995 1.6040 H 0 0 0 0 0 0 -1.3860 -0.4175 0.4201 H 0 0 0 0 0 0 0.2129 -0.9780 -0.0336 H 0 0 0 0 0 0 -0.2198 1.3094 -0.9408 H 0 0 0 0 0 0 2.1189 0.6959 -0.3809 H 0 0 0 0 0 0 1.8517 2.4116 -0.1242 H 0 0 0 0 0 0 1.9184 1.3112 1.2551 H 0 0 0 0 0 0 -0.1225 2.6554 1.5925 H 0 0 0 0 0 0 -4.5814 1.8888 -0.9795 H 0 0 0 0 0 0 -4.6829 4.6107 2.1943 H 0 0 0 0 0 0 -6.7688 3.4254 2.3496 H 0 0 0 0 0 0 -9.1479 3.7526 1.8890 H 0 0 0 0 0 0 -8.3124 3.9171 -2.3491 H 0 0 0 0 0 0 -5.9024 3.6016 -1.8766 H 0 0 0 0 0 0 -11.2374 3.1572 0.9603 H 0 0 0 0 0 0 -11.0293 4.9219 1.0758 H 0 0 0 0 0 0 -12.1968 4.2347 -0.0470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03322345 > 3.0495 > 7.53607e-05 > 1 > ZINC03322345-1663 $$$$ ZINC03329605 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.1198 -1.5620 -4.0115 C 0 0 0 0 0 0 -2.2556 -1.8404 -5.3862 C 0 0 0 0 0 0 -1.2489 -2.5480 -6.0676 C 0 0 0 0 0 0 -0.1041 -2.9794 -5.3742 C 0 0 0 0 0 0 0.0324 -2.7012 -4.0004 C 0 0 0 0 0 0 -0.9678 -1.9916 -3.3058 C 0 0 0 0 0 0 -0.7474 -1.7641 -1.9665 O 0 0 0 0 0 0 -1.7195 -1.0318 -1.2336 C 0 0 0 0 0 0 -1.2092 -0.8559 0.2040 C 0 0 0 0 0 0 0.0809 -0.1601 0.2249 N 0 0 0 0 0 0 0.2286 1.1476 -0.0013 C 0 0 0 0 0 0 -0.6685 1.9662 -0.2065 O 0 0 0 0 0 0 1.7207 1.4789 0.0253 C 0 0 0 0 0 0 2.1031 2.5224 1.0848 C 0 0 0 0 0 0 1.9940 3.8782 0.3725 C 0 0 0 0 0 0 2.0778 3.5929 -1.1377 C 0 0 0 0 0 0 2.2409 2.0741 -1.2911 C 0 0 0 0 0 0 2.2348 0.1545 0.3031 N 0 0 0 0 0 0 1.2677 -0.7610 0.4022 C 0 0 0 0 0 0 1.4639 -1.9509 0.6305 O 0 0 0 0 0 0 -1.3822 -2.8133 -7.3877 F 0 0 0 0 0 0 -2.9138 -1.0184 -3.5233 H 0 0 0 0 0 0 -3.1331 -1.5123 -5.9229 H 0 0 0 0 0 0 0.6668 -3.5241 -5.8983 H 0 0 0 0 0 0 0.9122 -3.0358 -3.4702 H 0 0 0 0 0 0 -2.6675 -1.5718 -1.2228 H 0 0 0 0 0 0 -1.8944 -0.0570 -1.6921 H 0 0 0 0 0 0 -1.1261 -1.8315 0.6860 H 0 0 0 0 0 0 -1.9357 -0.2893 0.7883 H 0 0 0 0 0 0 1.4687 2.4820 1.9722 H 0 0 0 0 0 0 3.1308 2.3644 1.4142 H 0 0 0 0 0 0 2.7746 4.5651 0.7020 H 0 0 0 0 0 0 1.0351 4.3460 0.6026 H 0 0 0 0 0 0 2.8997 4.1320 -1.6107 H 0 0 0 0 0 0 1.1565 3.9206 -1.6225 H 0 0 0 0 0 0 3.2960 1.8310 -1.4228 H 0 0 0 0 0 0 1.7102 1.6983 -2.1681 H 0 0 0 0 0 0 3.2121 -0.0681 0.3966 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 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 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 17 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 M END > ZINC03329605 > 14.811 > 8.33865e-05 > 1 > ZINC03329605-1664 $$$$ ZINC03330631 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2148 4.5525 0.4261 C 0 0 0 0 0 0 0.5361 3.2007 0.3884 C 0 0 0 0 0 0 -0.8794 2.9334 0.3064 C 0 0 0 0 0 0 -1.0474 1.5663 0.2663 C 0 0 0 0 0 0 0.2083 1.0099 0.3439 N 0 0 0 0 0 0 0.3932 0.0184 0.4025 H 0 0 0 0 0 0 1.1776 1.9856 0.4122 C 0 0 0 0 0 0 2.6057 1.5981 0.5105 C 0 0 0 0 0 0 3.4056 2.3042 1.1186 O 0 0 0 0 0 0 2.9327 0.4899 -0.1716 N 0 0 0 0 0 0 4.1732 -0.1977 -0.2770 C 0 0 0 0 0 0 5.3151 0.0976 0.5086 C 0 0 0 0 0 0 6.5030 -0.6407 0.3421 C 0 0 0 0 0 0 6.5632 -1.6819 -0.6027 C 0 0 0 0 0 0 5.4302 -1.9875 -1.3797 C 0 0 0 0 0 0 4.2406 -1.2521 -1.2166 C 0 0 0 0 0 0 2.8592 -1.6599 -2.1746 Cl 0 0 0 0 0 0 -2.2566 0.6859 0.1813 C 0 0 0 0 0 0 -2.0543 3.8585 0.2504 C 0 0 0 0 0 0 -3.1857 3.4912 -0.0662 O 0 0 0 0 0 0 -1.8377 5.3155 0.6330 C 0 0 0 0 0 0 2.2851 4.4699 0.2393 H 0 0 0 0 0 0 0.8088 5.2117 -0.3399 H 0 0 0 0 0 0 1.0835 5.0179 1.4027 H 0 0 0 0 0 0 2.1951 0.1218 -0.7511 H 0 0 0 0 0 0 5.3086 0.8833 1.2488 H 0 0 0 0 0 0 7.3695 -0.4053 0.9438 H 0 0 0 0 0 0 7.4757 -2.2469 -0.7291 H 0 0 0 0 0 0 5.4713 -2.7890 -2.1025 H 0 0 0 0 0 0 -2.9556 0.9098 0.9879 H 0 0 0 0 0 0 -2.7799 0.8399 -0.7631 H 0 0 0 0 0 0 -1.9964 -0.3703 0.2505 H 0 0 0 0 0 0 -1.3563 5.8531 -0.1821 H 0 0 0 0 0 0 -2.7958 5.7916 0.8391 H 0 0 0 0 0 0 -1.2217 5.3863 1.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03330631 > 19.5659 > 0.000106041 > 1 > ZINC03330631-1665 $$$$ ZINC03333669 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 9.7283 -0.0472 0.1533 C 0 0 0 0 0 0 8.5732 -1.0393 -0.0857 C 0 0 0 0 0 0 8.6724 -2.1435 0.9892 C 0 0 0 0 0 0 8.7501 -1.7090 -1.4627 C 0 0 0 0 0 0 7.2317 -0.2849 -0.0489 C 0 0 0 0 0 0 6.9909 0.7541 -0.9778 C 0 0 0 0 0 0 5.7771 1.4669 -0.9736 C 0 0 0 0 0 0 4.7655 1.1523 -0.0472 C 0 0 0 0 0 0 5.0021 0.1273 0.8974 C 0 0 0 0 0 0 6.2172 -0.5846 0.8929 C 0 0 0 0 0 0 3.5834 1.8964 -0.0711 N 0 0 0 0 0 0 2.4672 1.2845 -0.0969 C 0 0 0 0 0 0 1.1369 1.9425 -0.1055 C 0 0 0 0 0 0 -0.0157 1.1236 -0.1605 C 0 0 0 0 0 0 -1.3084 1.6868 -0.1713 C 0 0 0 0 0 0 -1.4678 3.0838 -0.1267 C 0 0 0 0 0 0 -0.3297 3.9049 -0.0716 C 0 0 0 0 0 0 0.9620 3.3528 -0.0605 C 0 0 0 0 0 0 2.0087 4.2353 -0.0041 O 0 0 0 0 0 0 -0.4311 5.2585 -0.0264 O 0 0 0 0 0 0 9.6188 0.4579 1.1138 H 0 0 0 0 0 0 10.6946 -0.5525 0.1568 H 0 0 0 0 0 0 9.7744 0.7239 -0.6156 H 0 0 0 0 0 0 7.8958 -2.8990 0.8638 H 0 0 0 0 0 0 9.6304 -2.6619 0.9369 H 0 0 0 0 0 0 8.5889 -1.7341 1.9966 H 0 0 0 0 0 0 8.7713 -0.9822 -2.2745 H 0 0 0 0 0 0 9.6819 -2.2730 -1.5155 H 0 0 0 0 0 0 7.9346 -2.4032 -1.6689 H 0 0 0 0 0 0 7.7420 1.0188 -1.7064 H 0 0 0 0 0 0 5.6238 2.2586 -1.6926 H 0 0 0 0 0 0 4.2584 -0.1168 1.6417 H 0 0 0 0 0 0 6.3457 -1.3574 1.6341 H 0 0 0 0 0 0 2.4456 0.1904 -0.1213 H 0 0 0 0 0 0 0.0834 0.0479 -0.1961 H 0 0 0 0 0 0 -2.1792 1.0484 -0.2141 H 0 0 0 0 0 0 -2.4537 3.5256 -0.1345 H 0 0 0 0 0 0 2.8348 3.7569 -0.0000 H 0 0 0 0 0 0 0.4676 5.5701 0.0061 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03333669 > -3.28138 > 5.65348e-05 > 1 > ZINC03333669-1666 $$$$ ZINC03335616 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.2094 7.3850 -2.4848 C 0 0 0 0 0 0 -2.6918 7.0977 -1.0616 C 0 0 0 0 0 0 -3.8003 7.5060 -0.0671 C 0 0 0 0 0 0 -1.4594 7.9789 -0.7773 C 0 0 0 0 0 0 -2.3000 5.6134 -0.9470 C 0 0 0 0 0 0 -1.2925 5.0921 -1.7914 C 0 0 0 0 0 0 -0.9060 3.7411 -1.7153 C 0 0 0 0 0 0 -1.5161 2.8764 -0.7838 C 0 0 0 0 0 0 -2.5302 3.3815 0.0535 C 0 0 0 0 0 0 -2.9160 4.7338 -0.0236 C 0 0 0 0 0 0 -1.1689 1.5815 -0.6797 N 0 0 0 0 0 0 0.3235 0.8124 -1.0626 S 0 0 0 0 0 0 0.2610 -0.4862 -0.3770 O 0 0 0 0 0 0 0.4873 0.9140 -2.5198 O 0 0 0 0 0 0 1.6068 1.7664 -0.2756 C 0 0 0 0 0 0 1.9679 1.7046 1.0445 C 0 0 0 0 0 0 3.0304 2.6003 1.3718 C 0 0 0 0 0 0 3.4627 3.3293 0.2929 C 0 0 0 0 0 0 2.5709 2.9253 -1.1532 S 0 0 0 0 0 0 -4.0712 6.7601 -2.7224 H 0 0 0 0 0 0 -3.5182 8.4249 -2.5951 H 0 0 0 0 0 0 -2.4515 7.1953 -3.2447 H 0 0 0 0 0 0 -3.4898 7.3543 0.9673 H 0 0 0 0 0 0 -4.0549 8.5614 -0.1699 H 0 0 0 0 0 0 -4.7187 6.9416 -0.2329 H 0 0 0 0 0 0 -0.6555 7.8058 -1.4926 H 0 0 0 0 0 0 -1.7073 9.0397 -0.8273 H 0 0 0 0 0 0 -1.0577 7.7825 0.2174 H 0 0 0 0 0 0 -0.8045 5.7268 -2.5155 H 0 0 0 0 0 0 -0.1433 3.3817 -2.3902 H 0 0 0 0 0 0 -3.0206 2.7399 0.7708 H 0 0 0 0 0 0 -3.6937 5.0703 0.6434 H 0 0 0 0 0 0 -1.7615 1.0002 -0.1127 H 0 0 0 0 0 0 1.5055 1.0489 1.7678 H 0 0 0 0 0 0 3.4342 2.6747 2.3717 H 0 0 0 0 0 0 4.2469 4.0723 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 M END > ZINC03335616 > -13.7537 > 6.1827e-05 > 1 > ZINC03335616-1667 $$$$ ZINC03340227 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.5296 -6.3993 -2.0187 C 0 0 0 0 0 0 -8.0140 -5.5401 -1.1277 C 0 0 0 0 0 0 -6.6295 -4.9417 -1.2293 C 0 0 0 0 0 0 -6.6778 -3.4947 -1.3545 N 0 0 0 0 0 0 -5.6229 -2.6429 -1.0888 C 0 0 0 0 0 0 -4.5125 -3.0851 -0.5915 N 0 0 0 0 0 0 -3.5091 -2.1777 -0.3608 N 0 0 0 0 0 0 -3.5218 -0.7996 -0.6194 C 0 0 0 0 0 0 -4.6038 -0.1676 -1.1058 C 0 0 0 0 0 0 -6.1160 -0.9529 -1.5492 S 0 0 0 0 0 0 -2.3126 -0.0511 -0.2285 C 0 0 0 0 0 0 -2.4156 1.1951 0.4279 C 0 0 0 0 0 0 -1.2528 1.9014 0.7921 C 0 0 0 0 0 0 0.0193 1.3728 0.5027 C 0 0 0 0 0 0 0.1276 0.1343 -0.1827 C 0 0 0 0 0 0 -1.0371 -0.5742 -0.5338 C 0 0 0 0 0 0 1.3543 -0.3981 -0.5086 O 0 0 0 0 0 0 2.4336 0.5269 -0.4391 C 0 0 0 0 0 0 2.3425 1.3239 0.8715 C 0 0 0 0 0 0 1.1364 2.0795 0.8853 O 0 0 0 0 0 0 -9.5249 -6.8007 -1.8940 H 0 0 0 0 0 0 -7.9660 -6.7162 -2.8846 H 0 0 0 0 0 0 -8.6030 -5.2471 -0.2692 H 0 0 0 0 0 0 -6.0970 -5.3578 -2.0858 H 0 0 0 0 0 0 -6.0668 -5.2222 -0.3369 H 0 0 0 0 0 0 -7.4991 -3.1416 -1.8184 H 0 0 0 0 0 0 -2.6799 -2.5767 0.0677 H 0 0 0 0 0 0 -4.5876 0.8992 -1.2679 H 0 0 0 0 0 0 -3.3839 1.6067 0.6720 H 0 0 0 0 0 0 -1.3339 2.8477 1.3058 H 0 0 0 0 0 0 -0.9455 -1.5138 -1.0586 H 0 0 0 0 0 0 3.3735 -0.0233 -0.4852 H 0 0 0 0 0 0 2.4063 1.1940 -1.3019 H 0 0 0 0 0 0 2.3721 0.6568 1.7342 H 0 0 0 0 0 0 3.1877 2.0064 0.9611 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03340227 > 3.95493 > 0.000105675 > 1 > ZINC03340227-1668 $$$$ ZINC03340262 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.9994 0.6275 -0.1174 C 0 0 0 0 0 0 5.8585 1.6239 -0.0854 C 0 0 0 0 0 0 6.1104 2.9937 -0.2747 C 0 0 0 0 0 0 5.0472 3.9120 -0.2413 C 0 0 0 0 0 0 3.7202 3.4824 -0.0179 C 0 0 0 0 0 0 3.4546 2.0924 0.1786 C 0 0 0 0 0 0 4.5395 1.1847 0.1405 C 0 0 0 0 0 0 2.1222 1.4909 0.4249 C 0 0 0 0 0 0 1.0275 2.1579 0.5088 N 0 0 0 0 0 0 -0.1144 1.4665 0.7382 N 0 0 0 0 0 0 -1.3292 2.0280 0.8313 C 0 0 0 0 0 0 -1.5488 3.2259 0.6535 O 0 0 0 0 0 0 -2.4565 1.0680 1.0878 C 0 0 0 0 0 0 -2.2837 -0.0593 1.9261 C 0 0 0 0 0 0 -3.3570 -0.9408 2.1632 C 0 0 0 0 0 0 -4.6128 -0.6994 1.5766 C 0 0 0 0 0 0 -4.7995 0.4297 0.7557 C 0 0 0 0 0 0 -3.7260 1.3109 0.5182 C 0 0 0 0 0 0 -5.6417 -1.5607 1.8147 O 0 0 0 0 0 0 2.6367 4.5528 -0.0014 C 0 0 0 0 0 0 7.3646 0.4412 0.8929 H 0 0 0 0 0 0 6.6758 -0.3208 -0.5472 H 0 0 0 0 0 0 7.8290 1.0016 -0.7182 H 0 0 0 0 0 0 7.1170 3.3479 -0.4458 H 0 0 0 0 0 0 5.2609 4.9607 -0.3900 H 0 0 0 0 0 0 4.3650 0.1284 0.2875 H 0 0 0 0 0 0 2.0892 0.4062 0.5405 H 0 0 0 0 0 0 -0.0279 0.4678 0.8336 H 0 0 0 0 0 0 -1.3361 -0.2519 2.4071 H 0 0 0 0 0 0 -3.2209 -1.8005 2.8035 H 0 0 0 0 0 0 -5.7594 0.6344 0.3051 H 0 0 0 0 0 0 -3.8749 2.1811 -0.1063 H 0 0 0 0 0 0 -6.4530 -1.3028 1.4055 H 0 0 0 0 0 0 2.1321 4.5759 0.9650 H 0 0 0 0 0 0 3.0470 5.5468 -0.1789 H 0 0 0 0 0 0 1.8949 4.3631 -0.7779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03340262 > 21.7188 > 0.00011946 > 1 > ZINC03340262-1669 $$$$ ZINC03343072 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8756 2.3663 1.1857 C 0 0 0 0 0 0 1.3485 1.6757 -0.0883 C 0 0 0 0 0 0 2.1934 0.4128 -0.3319 C 0 0 0 0 0 0 1.5068 2.6013 -1.3115 C 0 0 0 0 0 0 -0.0438 1.2549 0.0777 N 0 0 0 0 0 0 -1.1804 2.0140 0.3166 C 0 0 0 0 0 0 -1.1392 3.3030 0.4328 N 0 0 0 0 0 0 -2.3192 3.9646 0.6654 N 0 0 0 0 0 0 -3.6047 3.4170 0.7808 C 0 0 0 0 0 0 -3.8327 2.0954 0.7069 C 0 0 0 0 0 0 -2.5969 0.8747 0.4200 S 0 0 0 0 0 0 -4.6772 4.3371 1.0429 C 0 0 0 0 0 0 -4.6200 5.6979 0.8460 C 0 0 0 0 0 0 -5.9163 6.1824 1.2232 C 0 0 0 0 0 0 -6.5679 7.4360 1.2843 C 0 0 0 0 0 0 -7.9078 7.5351 1.7218 C 0 0 0 0 0 0 -8.6258 6.3823 2.1062 C 0 0 0 0 0 0 -8.0032 5.1200 2.0532 C 0 0 0 0 0 0 -6.6712 5.0440 1.6165 C 0 0 0 0 0 0 -5.8973 3.9099 1.4916 O 0 0 0 0 0 0 1.7573 1.7316 2.0644 H 0 0 0 0 0 0 2.9350 2.6090 1.0962 H 0 0 0 0 0 0 1.3544 3.3022 1.3882 H 0 0 0 0 0 0 1.8748 -0.1190 -1.2296 H 0 0 0 0 0 0 3.2475 0.6616 -0.4642 H 0 0 0 0 0 0 2.1312 -0.2823 0.5066 H 0 0 0 0 0 0 0.9747 3.5440 -1.1817 H 0 0 0 0 0 0 2.5535 2.8523 -1.4864 H 0 0 0 0 0 0 1.1247 2.1347 -2.2199 H 0 0 0 0 0 0 -0.1656 0.2582 0.0027 H 0 0 0 0 0 0 -2.2208 4.9645 0.7960 H 0 0 0 0 0 0 -4.8335 1.7071 0.8208 H 0 0 0 0 0 0 -3.7986 6.2884 0.4760 H 0 0 0 0 0 0 -6.0323 8.3267 0.9926 H 0 0 0 0 0 0 -8.3892 8.5030 1.7626 H 0 0 0 0 0 0 -9.6512 6.4681 2.4394 H 0 0 0 0 0 0 -8.5294 4.2227 2.3399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 M END > ZINC03343072 > -2.57355 > 0.000105745 > 1 > ZINC03343072-1670 $$$$ ZINC03345294 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4988 1.6272 0.7464 C 0 0 0 0 0 0 -1.0980 1.8759 0.2976 C 0 0 0 0 0 0 -0.3623 1.1461 -0.6054 C 0 0 0 0 0 0 0.9249 1.6441 -0.8141 N 0 0 0 0 0 0 1.1771 2.7250 -0.0719 C 0 0 0 0 0 0 -0.1820 3.2239 0.9233 S 0 0 0 0 0 0 2.3917 3.4482 -0.0872 N 0 0 0 0 0 0 3.5653 3.1279 -0.6510 C 0 0 0 0 0 0 3.8469 2.0435 -1.1563 O 0 0 0 0 0 0 4.6209 4.1873 -0.5030 C 0 0 0 0 0 0 4.3038 5.5614 -0.6238 C 0 0 0 0 0 0 5.3129 6.5346 -0.4896 C 0 0 0 0 0 0 6.6369 6.1271 -0.2508 C 0 0 0 0 0 0 6.9979 4.7538 -0.1413 C 0 0 0 0 0 0 5.9620 3.8017 -0.2788 C 0 0 0 0 0 0 8.4159 4.6808 0.0948 C 0 0 0 0 0 0 8.8781 5.9733 0.1206 C 0 0 0 0 0 0 7.8104 6.8317 -0.0833 N 0 0 0 0 0 0 7.9015 7.8353 -0.1100 H 0 0 0 0 0 0 10.2685 6.4761 0.3269 C 0 0 0 0 0 0 9.2382 3.4421 0.2741 C 0 0 0 0 0 0 -2.5369 1.4660 1.8240 H 0 0 0 0 0 0 -3.1383 2.4775 0.5086 H 0 0 0 0 0 0 -2.9178 0.7456 0.2604 H 0 0 0 0 0 0 -0.6728 0.2643 -1.1477 H 0 0 0 0 0 0 2.3876 4.3240 0.4053 H 0 0 0 0 0 0 3.2926 5.8781 -0.8379 H 0 0 0 0 0 0 5.0745 7.5831 -0.5837 H 0 0 0 0 0 0 6.2037 2.7504 -0.2149 H 0 0 0 0 0 0 10.9885 5.8475 -0.1979 H 0 0 0 0 0 0 10.3857 7.4945 -0.0437 H 0 0 0 0 0 0 10.5277 6.4680 1.3859 H 0 0 0 0 0 0 9.7992 3.2107 -0.6312 H 0 0 0 0 0 0 9.9526 3.5549 1.0896 H 0 0 0 0 0 0 8.6139 2.5788 0.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03345294 > -7.77158 > 5.52452e-05 > 1 > ZINC03345294-1671 $$$$ ZINC03349880 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.0043 3.8677 0.4458 C 0 0 0 0 0 0 -3.4581 2.5416 0.3109 C 0 0 0 0 0 0 -2.5331 1.5053 0.0863 C 0 0 0 0 0 0 -1.1629 1.8074 -0.0053 C 0 0 0 0 0 0 -0.6730 3.1434 0.1172 C 0 0 0 0 0 0 -1.6282 4.1624 0.3521 C 0 0 0 0 0 0 0.7566 3.0714 -0.0322 C 0 0 0 0 0 0 1.1098 1.7636 -0.2314 C 0 0 0 0 0 0 -0.0527 1.0066 -0.2126 N 0 0 0 0 0 0 -0.0676 0.0063 -0.3436 H 0 0 0 0 0 0 1.7050 4.1950 -0.0197 C 0 0 0 0 0 0 1.3925 5.3747 -0.5800 C 0 0 0 0 0 0 2.4335 6.7943 -0.5819 S 0 0 0 0 0 0 3.8086 6.0518 0.3511 C 0 0 0 0 0 0 3.9380 4.8649 0.8520 N 0 0 0 0 0 0 2.9030 3.9815 0.6752 N 0 0 0 0 0 0 4.8079 6.9963 0.4850 N 0 0 0 0 0 0 6.0740 6.7663 1.1606 C 0 0 0 0 0 0 6.1747 6.9792 2.6503 C 0 0 0 0 0 0 6.8583 7.9379 1.6975 C 0 0 0 0 0 0 -3.7143 4.6628 0.6269 H 0 0 0 0 0 0 -4.5139 2.3209 0.3851 H 0 0 0 0 0 0 -2.8765 0.4870 -0.0124 H 0 0 0 0 0 0 -1.2934 5.1810 0.4727 H 0 0 0 0 0 0 2.0844 1.3259 -0.3994 H 0 0 0 0 0 0 0.4526 5.5035 -1.0940 H 0 0 0 0 0 0 3.0306 3.0941 1.1493 H 0 0 0 0 0 0 4.7001 7.9051 0.0655 H 0 0 0 0 0 0 6.6234 5.9318 0.7264 H 0 0 0 0 0 0 5.2850 7.3269 3.1723 H 0 0 0 0 0 0 6.8042 6.2913 3.2114 H 0 0 0 0 0 0 7.9440 7.8881 1.6378 H 0 0 0 0 0 0 6.4317 8.9347 1.6053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03349880 > 14.1126 > 0.000117674 > 1 > ZINC03349880-1672 $$$$ ZINC03351615 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.9243 9.8966 2.2080 C 0 0 0 0 0 0 -2.2567 10.0992 0.7230 C 0 0 0 0 0 0 -2.9354 8.8763 0.0840 C 0 0 1 0 0 0 -3.8246 8.6306 0.6675 H 0 0 0 0 0 0 -3.3756 9.1705 -1.3559 C 0 0 0 0 0 0 -2.0526 7.7253 0.1223 N 0 0 0 0 0 0 -2.2632 6.3636 0.0216 C 0 0 0 0 0 0 -1.2834 5.4690 0.0958 N 0 0 0 0 0 0 -1.7343 4.1484 -0.0265 C 0 0 0 0 0 0 -3.0991 4.0854 -0.1868 C 0 0 0 0 0 0 -3.8528 5.6566 -0.1978 S 0 0 0 0 0 0 -0.8020 3.0175 0.0347 C 0 0 0 0 0 0 -1.1074 1.6821 0.1286 C 0 0 0 0 0 0 0.0616 0.9415 0.1558 N 0 0 0 0 0 0 0.0892 -0.0646 0.2263 H 0 0 0 0 0 0 1.1597 1.7696 0.0743 C 0 0 0 0 0 0 0.6443 3.0993 -0.0067 C 0 0 0 0 0 0 1.6012 4.1408 -0.1068 C 0 0 0 0 0 0 2.9865 3.8760 -0.1214 C 0 0 0 0 0 0 3.4573 2.5529 -0.0366 C 0 0 0 0 0 0 2.5384 1.4929 0.0614 C 0 0 0 0 0 0 -2.8201 9.6561 2.7809 H 0 0 0 0 0 0 -1.2099 9.0860 2.3538 H 0 0 0 0 0 0 -1.4888 10.7998 2.6354 H 0 0 0 0 0 0 -1.3499 10.3583 0.1744 H 0 0 0 0 0 0 -2.9183 10.9622 0.6335 H 0 0 0 0 0 0 -3.8915 8.3171 -1.7967 H 0 0 0 0 0 0 -4.0620 10.0169 -1.3911 H 0 0 0 0 0 0 -2.5233 9.4077 -1.9935 H 0 0 0 0 0 0 -1.0847 7.9475 0.2975 H 0 0 0 0 0 0 -3.7093 3.2054 -0.3035 H 0 0 0 0 0 0 -2.0750 1.2046 0.1836 H 0 0 0 0 0 0 1.2586 5.1620 -0.1732 H 0 0 0 0 0 0 3.6888 4.6944 -0.1978 H 0 0 0 0 0 0 4.5199 2.3540 -0.0478 H 0 0 0 0 0 0 2.8934 0.4759 0.1251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03351615 > 3_R_6_2_5_4 > -15.6385 > 9.12231e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03351615-1673 $$$$ ZINC03351617 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.9634 9.9199 -2.0638 C 0 0 0 0 0 0 -2.2686 10.1063 -0.5709 C 0 0 0 0 0 0 -2.9356 8.8764 0.0670 C 0 0 2 0 0 0 -3.8353 8.6370 -0.5027 H 0 0 0 0 0 0 -3.3493 9.1547 1.5179 C 0 0 0 0 0 0 -2.0537 7.7259 -0.0000 N 0 0 0 0 0 0 -2.2625 6.3633 0.0896 C 0 0 0 0 0 0 -1.2844 5.4696 -0.0123 N 0 0 0 0 0 0 -1.7331 4.1477 0.1038 C 0 0 0 0 0 0 -3.0947 4.0828 0.2884 C 0 0 0 0 0 0 -3.8480 5.6537 0.3304 S 0 0 0 0 0 0 -0.8022 3.0176 0.0131 C 0 0 0 0 0 0 -1.1094 1.6833 -0.0898 C 0 0 0 0 0 0 0.0588 0.9432 -0.1465 N 0 0 0 0 0 0 0.0850 -0.0621 -0.2285 H 0 0 0 0 0 0 1.1583 1.7705 -0.0761 C 0 0 0 0 0 0 0.6446 3.0991 0.0289 C 0 0 0 0 0 0 1.6033 4.1395 0.1229 C 0 0 0 0 0 0 2.9886 3.8748 0.1091 C 0 0 0 0 0 0 3.4576 2.5527 0.0013 C 0 0 0 0 0 0 2.5370 1.4937 -0.0915 C 0 0 0 0 0 0 -2.8696 9.6856 -2.6228 H 0 0 0 0 0 0 -1.5357 10.8279 -2.4893 H 0 0 0 0 0 0 -1.2519 9.1111 -2.2316 H 0 0 0 0 0 0 -2.9283 10.9682 -0.4599 H 0 0 0 0 0 0 -1.3518 10.3595 -0.0362 H 0 0 0 0 0 0 -2.4855 9.3851 2.1423 H 0 0 0 0 0 0 -4.0349 10.0007 1.5749 H 0 0 0 0 0 0 -3.8571 8.2966 1.9587 H 0 0 0 0 0 0 -1.0892 7.9502 -0.1905 H 0 0 0 0 0 0 -3.7028 3.2016 0.4066 H 0 0 0 0 0 0 -2.0779 1.2063 -0.1322 H 0 0 0 0 0 0 1.2621 5.1599 0.2067 H 0 0 0 0 0 0 3.6923 4.6923 0.1817 H 0 0 0 0 0 0 4.5203 2.3538 -0.0092 H 0 0 0 0 0 0 2.8906 0.4776 -0.1728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03351617 > 3_S_6_2_5_4 > -15.6385 > 8.64754e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03351617-1674 $$$$ ZINC03352358 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0500 -3.9779 1.9636 C 0 0 0 0 0 0 -1.7827 -4.5484 0.5600 C 0 0 1 0 0 0 -1.9597 -5.6241 0.6159 H 0 0 0 0 0 0 -2.7706 -3.9729 -0.4770 C 0 0 0 0 0 0 -2.5296 -4.5577 -1.8781 C 0 0 0 0 0 0 -1.0766 -4.3454 -2.3296 C 0 0 0 0 0 0 -0.0877 -4.9258 -1.3041 C 0 0 0 0 0 0 -0.3149 -4.3514 0.1094 C 0 0 1 0 0 0 0.3295 -4.8929 0.8060 H 0 0 0 0 0 0 0.0454 -2.9392 0.1557 N 0 0 0 0 0 0 1.2594 -2.4288 0.4020 C 0 0 0 0 0 0 2.2468 -3.1401 0.5923 O 0 0 0 0 0 0 1.3123 -0.9137 0.4021 C 0 0 0 0 0 0 2.4721 -0.1544 0.0515 C 0 0 0 0 0 0 3.7121 -0.7056 -0.3730 C 0 0 0 0 0 0 4.7990 0.1251 -0.7060 C 0 0 0 0 0 0 4.6689 1.5227 -0.6330 C 0 0 0 0 0 0 3.4498 2.0935 -0.2224 C 0 0 0 0 0 0 2.3549 1.2612 0.1220 C 0 0 0 0 0 0 1.1152 1.8060 0.5338 C 0 0 0 0 0 0 0.9604 3.1535 0.6628 O 0 0 0 0 0 0 0.0562 1.0308 0.8360 N 0 0 0 0 0 0 1.7911 3.5724 0.7999 H 0 0 0 0 0 0 0.1554 -0.2984 0.7722 N 0 0 0 0 0 0 -1.9523 -2.8919 1.9889 H 0 0 0 0 0 0 -3.0574 -4.2230 2.3005 H 0 0 0 0 0 0 -1.3516 -4.3891 2.6932 H 0 0 0 0 0 0 -3.7958 -4.1830 -0.1692 H 0 0 0 0 0 0 -2.6839 -2.8862 -0.5162 H 0 0 0 0 0 0 -2.7601 -5.6241 -1.8744 H 0 0 0 0 0 0 -3.2124 -4.0991 -2.5945 H 0 0 0 0 0 0 -0.9179 -4.8119 -3.3025 H 0 0 0 0 0 0 -0.8853 -3.2803 -2.4669 H 0 0 0 0 0 0 0.9387 -4.7441 -1.6265 H 0 0 0 0 0 0 -0.2020 -6.0101 -1.2709 H 0 0 0 0 0 0 -0.6926 -2.2536 0.0700 H 0 0 0 0 0 0 3.8573 -1.7727 -0.4502 H 0 0 0 0 0 0 5.7354 -0.3126 -1.0243 H 0 0 0 0 0 0 5.5051 2.1542 -0.9009 H 0 0 0 0 0 0 3.3681 3.1679 -0.2034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 M END > ZINC03352358 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 42.1694 > 9.38548e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC03352358-1675 $$$$ ZINC03352358 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0500 -3.9779 1.9636 C 0 0 0 0 0 0 -1.7827 -4.5484 0.5600 C 0 0 1 0 0 0 -1.9597 -5.6241 0.6159 H 0 0 0 0 0 0 -2.7706 -3.9729 -0.4770 C 0 0 0 0 0 0 -2.5296 -4.5577 -1.8781 C 0 0 0 0 0 0 -1.0766 -4.3454 -2.3296 C 0 0 0 0 0 0 -0.0877 -4.9258 -1.3041 C 0 0 0 0 0 0 -0.3149 -4.3514 0.1094 C 0 0 1 0 0 0 0.3295 -4.8929 0.8060 H 0 0 0 0 0 0 0.0454 -2.9392 0.1557 N 0 0 0 0 0 0 1.2594 -2.4288 0.4020 C 0 0 0 0 0 0 2.2468 -3.1401 0.5923 O 0 0 0 0 0 0 1.3123 -0.9137 0.4021 C 0 0 0 0 0 0 2.4721 -0.1544 0.0515 C 0 0 0 0 0 0 3.7121 -0.7056 -0.3730 C 0 0 0 0 0 0 4.7990 0.1251 -0.7060 C 0 0 0 0 0 0 4.6689 1.5227 -0.6330 C 0 0 0 0 0 0 3.4498 2.0935 -0.2224 C 0 0 0 0 0 0 2.3549 1.2612 0.1220 C 0 0 0 0 0 0 1.1152 1.8060 0.5338 C 0 0 0 0 0 0 0.9604 3.1535 0.6628 O 0 0 0 0 0 0 0.0562 1.0308 0.8360 N 0 0 0 0 0 0 1.7911 3.5724 0.7999 H 0 0 0 0 0 0 0.1554 -0.2984 0.7722 N 0 0 0 0 0 0 -1.9523 -2.8919 1.9889 H 0 0 0 0 0 0 -3.0574 -4.2230 2.3005 H 0 0 0 0 0 0 -1.3516 -4.3891 2.6932 H 0 0 0 0 0 0 -3.7958 -4.1830 -0.1692 H 0 0 0 0 0 0 -2.6839 -2.8862 -0.5162 H 0 0 0 0 0 0 -2.7601 -5.6241 -1.8744 H 0 0 0 0 0 0 -3.2124 -4.0991 -2.5945 H 0 0 0 0 0 0 -0.9179 -4.8119 -3.3025 H 0 0 0 0 0 0 -0.8853 -3.2803 -2.4669 H 0 0 0 0 0 0 0.9387 -4.7441 -1.6265 H 0 0 0 0 0 0 -0.2020 -6.0101 -1.2709 H 0 0 0 0 0 0 -0.6926 -2.2536 0.0700 H 0 0 0 0 0 0 3.8573 -1.7727 -0.4502 H 0 0 0 0 0 0 5.7354 -0.3126 -1.0243 H 0 0 0 0 0 0 5.5051 2.1542 -0.9009 H 0 0 0 0 0 0 3.3681 3.1679 -0.2034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 M END > ZINC03352358 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 42.1694 > 9.38548e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC03352358-1676 $$$$ ZINC03352363 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5138 -0.6920 -2.6674 C 0 0 0 0 0 0 1.9451 -0.0709 -1.3798 C 0 0 2 0 0 0 2.4515 -0.5558 -0.5432 H 0 0 0 0 0 0 0.4362 -0.3622 -1.2354 C 0 0 0 0 0 0 -0.1362 0.2309 0.0623 C 0 0 0 0 0 0 0.1418 1.7388 0.1575 C 0 0 0 0 0 0 1.6457 2.0340 0.0238 C 0 0 0 0 0 0 2.2389 1.4452 -1.2727 C 0 0 2 0 0 0 3.3227 1.5797 -1.2445 H 0 0 0 0 0 0 1.7207 2.1467 -2.4414 N 0 0 0 0 0 0 2.2225 3.2572 -2.9980 C 0 0 0 0 0 0 3.2027 3.8415 -2.5342 O 0 0 0 0 0 0 1.4694 3.7377 -4.2229 C 0 0 0 0 0 0 1.3951 5.1066 -4.6295 C 0 0 0 0 0 0 1.9813 6.1989 -3.9332 C 0 0 0 0 0 0 1.8472 7.5176 -4.4079 C 0 0 0 0 0 0 1.1170 7.7758 -5.5807 C 0 0 0 0 0 0 0.5211 6.7129 -6.2848 C 0 0 0 0 0 0 0.6602 5.3823 -5.8155 C 0 0 0 0 0 0 0.0685 4.2934 -6.4992 C 0 0 0 0 0 0 -0.6084 4.4937 -7.6645 O 0 0 0 0 0 0 0.1658 3.0271 -6.0512 N 0 0 0 0 0 0 -0.3230 5.2860 -8.0833 H 0 0 0 0 0 0 0.8522 2.7578 -4.9390 N 0 0 0 0 0 0 2.0208 -0.3052 -3.5601 H 0 0 0 0 0 0 3.5802 -0.4860 -2.7639 H 0 0 0 0 0 0 2.3881 -1.7749 -2.6683 H 0 0 0 0 0 0 0.2633 -1.4391 -1.2475 H 0 0 0 0 0 0 -0.1081 0.0405 -2.0907 H 0 0 0 0 0 0 0.3026 -0.2777 0.9220 H 0 0 0 0 0 0 -1.2102 0.0469 0.1127 H 0 0 0 0 0 0 -0.4097 2.2652 -0.6226 H 0 0 0 0 0 0 -0.2287 2.1257 1.1073 H 0 0 0 0 0 0 1.8233 3.1096 0.0674 H 0 0 0 0 0 0 2.1709 1.6103 0.8808 H 0 0 0 0 0 0 0.9489 1.7320 -2.9457 H 0 0 0 0 0 0 2.5458 6.0501 -3.0249 H 0 0 0 0 0 0 2.3025 8.3353 -3.8659 H 0 0 0 0 0 0 1.0096 8.7927 -5.9330 H 0 0 0 0 0 0 -0.0575 6.9420 -7.1646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 M END > ZINC03352363 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 42.1694 > 0.00011658 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > ZINC03352363-1677 $$$$ ZINC03352363 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5138 -0.6920 -2.6674 C 0 0 0 0 0 0 1.9451 -0.0709 -1.3798 C 0 0 2 0 0 0 2.4515 -0.5558 -0.5432 H 0 0 0 0 0 0 0.4362 -0.3622 -1.2354 C 0 0 0 0 0 0 -0.1362 0.2309 0.0623 C 0 0 0 0 0 0 0.1418 1.7388 0.1575 C 0 0 0 0 0 0 1.6457 2.0340 0.0238 C 0 0 0 0 0 0 2.2389 1.4452 -1.2727 C 0 0 2 0 0 0 3.3227 1.5797 -1.2445 H 0 0 0 0 0 0 1.7207 2.1467 -2.4414 N 0 0 0 0 0 0 2.2225 3.2572 -2.9980 C 0 0 0 0 0 0 3.2027 3.8415 -2.5342 O 0 0 0 0 0 0 1.4694 3.7377 -4.2229 C 0 0 0 0 0 0 1.3951 5.1066 -4.6295 C 0 0 0 0 0 0 1.9813 6.1989 -3.9332 C 0 0 0 0 0 0 1.8472 7.5176 -4.4079 C 0 0 0 0 0 0 1.1170 7.7758 -5.5807 C 0 0 0 0 0 0 0.5211 6.7129 -6.2848 C 0 0 0 0 0 0 0.6602 5.3823 -5.8155 C 0 0 0 0 0 0 0.0685 4.2934 -6.4992 C 0 0 0 0 0 0 -0.6084 4.4937 -7.6645 O 0 0 0 0 0 0 0.1658 3.0271 -6.0512 N 0 0 0 0 0 0 -0.3230 5.2860 -8.0833 H 0 0 0 0 0 0 0.8522 2.7578 -4.9390 N 0 0 0 0 0 0 2.0208 -0.3052 -3.5601 H 0 0 0 0 0 0 3.5802 -0.4860 -2.7639 H 0 0 0 0 0 0 2.3881 -1.7749 -2.6683 H 0 0 0 0 0 0 0.2633 -1.4391 -1.2475 H 0 0 0 0 0 0 -0.1081 0.0405 -2.0907 H 0 0 0 0 0 0 0.3026 -0.2777 0.9220 H 0 0 0 0 0 0 -1.2102 0.0469 0.1127 H 0 0 0 0 0 0 -0.4097 2.2652 -0.6226 H 0 0 0 0 0 0 -0.2287 2.1257 1.1073 H 0 0 0 0 0 0 1.8233 3.1096 0.0674 H 0 0 0 0 0 0 2.1709 1.6103 0.8808 H 0 0 0 0 0 0 0.9489 1.7320 -2.9457 H 0 0 0 0 0 0 2.5458 6.0501 -3.0249 H 0 0 0 0 0 0 2.3025 8.3353 -3.8659 H 0 0 0 0 0 0 1.0096 8.7927 -5.9330 H 0 0 0 0 0 0 -0.0575 6.9420 -7.1646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 M END > ZINC03352363 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 42.1694 > 0.00011658 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > ZINC03352363-1678 $$$$ ZINC03355399 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7038 4.8506 -2.1993 C 0 0 0 0 0 0 -1.3315 4.7048 -0.7953 C 0 0 1 0 0 0 -1.0496 5.5946 -0.2280 H 0 0 0 0 0 0 -2.8724 4.7015 -0.9123 C 0 0 0 0 0 0 -3.5587 4.6075 0.4593 C 0 0 0 0 0 0 -3.0828 3.3733 1.2380 C 0 0 0 0 0 0 -1.5524 3.3784 1.3833 C 0 0 0 0 0 0 -0.8377 3.4646 0.0134 C 0 0 2 0 0 0 0.6771 3.4166 0.1927 C 0 0 0 0 0 0 1.3206 4.2620 0.8161 O 0 0 0 0 0 0 1.1584 2.3302 -0.4218 N 0 0 0 0 0 0 0.1569 1.6189 -0.9775 C 0 0 0 0 0 0 0.2382 0.5591 -1.5906 O 0 0 0 0 0 0 -1.0008 2.2380 -0.7377 N 0 0 0 0 0 0 2.6088 2.0747 -0.4944 C 0 0 0 0 0 0 3.1025 1.1876 -1.6306 C 0 0 0 0 0 0 3.6203 -0.0969 -1.3589 C 0 0 0 0 0 0 4.0775 -0.9130 -2.4124 C 0 0 0 0 0 0 4.0199 -0.4481 -3.7408 C 0 0 0 0 0 0 3.5038 0.8335 -4.0151 C 0 0 0 0 0 0 3.0463 1.6499 -2.9638 C 0 0 0 0 0 0 2.5473 2.8801 -3.2356 F 0 0 0 0 0 0 -0.9442 4.0042 -2.8435 H 0 0 0 0 0 0 -1.0684 5.7499 -2.6963 H 0 0 0 0 0 0 0.3826 4.9351 -2.1552 H 0 0 0 0 0 0 -3.2076 5.6084 -1.4177 H 0 0 0 0 0 0 -3.1971 3.8697 -1.5387 H 0 0 0 0 0 0 -3.3484 5.5094 1.0364 H 0 0 0 0 0 0 -4.6414 4.5718 0.3315 H 0 0 0 0 0 0 -3.5484 3.3555 2.2242 H 0 0 0 0 0 0 -3.4082 2.4648 0.7297 H 0 0 0 0 0 0 -1.2308 2.4912 1.9317 H 0 0 0 0 0 0 -1.2572 4.2309 1.9985 H 0 0 0 0 0 0 -1.8880 1.8980 -1.0691 H 0 0 0 0 0 0 3.1421 3.0233 -0.5845 H 0 0 0 0 0 0 2.9219 1.6486 0.4591 H 0 0 0 0 0 0 3.6623 -0.4643 -0.3440 H 0 0 0 0 0 0 4.4687 -1.8980 -2.2012 H 0 0 0 0 0 0 4.3673 -1.0746 -4.5492 H 0 0 0 0 0 0 3.4535 1.1940 -5.0315 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03355399 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 11.8714 > 8.03113e-05 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC03355399-1679 $$$$ ZINC03355400 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6378 2.7469 -1.0010 C 0 0 0 0 0 0 0.6725 1.7889 0.2091 C 0 0 2 0 0 0 -0.0068 2.2196 0.9466 H 0 0 0 0 0 0 2.0700 1.7765 0.8634 C 0 0 0 0 0 0 2.0858 0.9225 2.1411 C 0 0 0 0 0 0 1.6136 -0.5121 1.8639 C 0 0 0 0 0 0 0.2251 -0.5272 1.1978 C 0 0 0 0 0 0 0.1570 0.3434 -0.0837 C 0 0 2 0 0 0 0.8105 -0.3434 -1.2897 C 0 0 0 0 0 0 2.0043 -0.6396 -1.3611 O 0 0 0 0 0 0 -0.1170 -0.5659 -2.2278 N 0 0 0 0 0 0 -1.3240 -0.1410 -1.8085 C 0 0 0 0 0 0 -2.3963 -0.2132 -2.4004 O 0 0 0 0 0 0 -1.2001 0.3768 -0.5851 N 0 0 0 0 0 0 0.2492 -1.1415 -3.5354 C 0 0 0 0 0 0 -0.7253 -0.9359 -4.6884 C 0 0 0 0 0 0 -1.4818 -2.0194 -5.1837 C 0 0 0 0 0 0 -2.3811 -1.8254 -6.2507 C 0 0 0 0 0 0 -2.5271 -0.5482 -6.8267 C 0 0 0 0 0 0 -1.7737 0.5352 -6.3340 C 0 0 0 0 0 0 -0.8751 0.3431 -5.2679 C 0 0 0 0 0 0 -0.1568 1.3909 -4.7963 F 0 0 0 0 0 0 -0.3606 2.8225 -1.4325 H 0 0 0 0 0 0 0.9342 3.7542 -0.7074 H 0 0 0 0 0 0 1.3184 2.4288 -1.7918 H 0 0 0 0 0 0 2.8153 1.4009 0.1606 H 0 0 0 0 0 0 2.3753 2.7943 1.1095 H 0 0 0 0 0 0 1.4457 1.3805 2.8966 H 0 0 0 0 0 0 3.0920 0.9057 2.5620 H 0 0 0 0 0 0 1.5831 -1.0778 2.7958 H 0 0 0 0 0 0 2.3413 -1.0193 1.2289 H 0 0 0 0 0 0 -0.5130 -0.1721 1.9179 H 0 0 0 0 0 0 -0.0496 -1.5593 0.9727 H 0 0 0 0 0 0 -1.9770 0.7704 -0.0806 H 0 0 0 0 0 0 1.2070 -0.7266 -3.8563 H 0 0 0 0 0 0 0.4220 -2.2091 -3.3963 H 0 0 0 0 0 0 -1.3810 -3.0007 -4.7438 H 0 0 0 0 0 0 -2.9624 -2.6562 -6.6245 H 0 0 0 0 0 0 -3.2188 -0.3980 -7.6425 H 0 0 0 0 0 0 -1.8841 1.5173 -6.7685 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03355400 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 10.438 > 0.000131392 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC03355400-1680 $$$$ ZINC03355401 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2082 3.2557 -1.2557 C 0 0 0 0 0 0 1.2397 1.9020 -0.5145 C 0 0 1 0 0 0 1.5175 1.1599 -1.2648 H 0 0 0 0 0 0 2.3583 1.8828 0.5482 C 0 0 0 0 0 0 2.4839 0.5006 1.2082 C 0 0 0 0 0 0 1.1530 0.0520 1.8287 C 0 0 0 0 0 0 0.0134 0.0774 0.7930 C 0 0 0 0 0 0 -0.1322 1.4471 0.0794 C 0 0 1 0 0 0 -0.8315 2.4931 0.9601 C 0 0 0 0 0 0 -0.3859 2.8847 2.0390 O 0 0 0 0 0 0 -1.9832 2.8554 0.3723 N 0 0 0 0 0 0 -2.1665 2.1720 -0.7673 C 0 0 0 0 0 0 -3.1241 2.2639 -1.5304 O 0 0 0 0 0 0 -1.1334 1.3522 -0.9618 N 0 0 0 0 0 0 -2.9402 3.8929 0.8003 C 0 0 0 0 0 0 -2.4359 4.9466 1.7790 C 0 0 0 0 0 0 -2.8991 4.9607 3.1120 C 0 0 0 0 0 0 -2.4297 5.9357 4.0142 C 0 0 0 0 0 0 -1.4963 6.9004 3.5873 C 0 0 0 0 0 0 -1.0320 6.8888 2.2575 C 0 0 0 0 0 0 -1.4998 5.9153 1.3550 C 0 0 0 0 0 0 -1.0461 5.9087 0.0783 F 0 0 0 0 0 0 0.9777 4.0825 -0.5823 H 0 0 0 0 0 0 2.1752 3.4721 -1.7105 H 0 0 0 0 0 0 0.4702 3.2644 -2.0580 H 0 0 0 0 0 0 2.1698 2.6394 1.3115 H 0 0 0 0 0 0 3.3120 2.1488 0.0906 H 0 0 0 0 0 0 3.2591 0.5264 1.9753 H 0 0 0 0 0 0 2.8098 -0.2316 0.4680 H 0 0 0 0 0 0 0.9088 0.6976 2.6734 H 0 0 0 0 0 0 1.2568 -0.9526 2.2401 H 0 0 0 0 0 0 -0.9208 -0.1955 1.2872 H 0 0 0 0 0 0 0.1975 -0.7007 0.0513 H 0 0 0 0 0 0 -1.0505 0.7577 -1.7698 H 0 0 0 0 0 0 -3.3077 4.4302 -0.0764 H 0 0 0 0 0 0 -3.8101 3.3919 1.2259 H 0 0 0 0 0 0 -3.6087 4.2199 3.4501 H 0 0 0 0 0 0 -2.7824 5.9401 5.0356 H 0 0 0 0 0 0 -1.1332 7.6460 4.2794 H 0 0 0 0 0 0 -0.3137 7.6231 1.9252 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03355401 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 10.1406 > 0.000185839 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03355401-1681 $$$$ ZINC03355404 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.3104 -0.0591 -2.3583 C 0 0 0 0 0 0 -0.5446 1.0291 -1.2876 C 0 0 2 0 0 0 0.0030 1.9166 -1.6122 H 0 0 0 0 0 0 0.0680 0.5761 0.0569 C 0 0 0 0 0 0 -0.0883 1.6409 1.1539 C 0 0 0 0 0 0 -1.5598 2.0326 1.3457 C 0 0 0 0 0 0 -2.1737 2.5086 0.0192 C 0 0 0 0 0 0 -2.0361 1.4486 -1.0999 C 0 0 1 0 0 0 -2.7038 1.9351 -2.3828 C 0 0 0 0 0 0 -2.3278 2.9192 -3.0210 O 0 0 0 0 0 0 -3.7291 1.1287 -2.6799 N 0 0 0 0 0 0 -3.8376 0.1456 -1.7627 C 0 0 0 0 0 0 -4.6445 -0.7781 -1.7364 O 0 0 0 0 0 0 -2.8853 0.3055 -0.8413 N 0 0 0 0 0 0 -4.5710 1.3943 -3.8612 C 0 0 0 0 0 0 -5.8276 0.5521 -4.0377 C 0 0 0 0 0 0 -5.8167 -0.5665 -4.8982 C 0 0 0 0 0 0 -6.9783 -1.3475 -5.0582 C 0 0 0 0 0 0 -8.1543 -1.0136 -4.3584 C 0 0 0 0 0 0 -8.1672 0.1011 -3.4973 C 0 0 0 0 0 0 -7.0075 0.8823 -3.3359 C 0 0 0 0 0 0 -7.0272 1.9504 -2.5028 F 0 0 0 0 0 0 -0.8190 -0.9911 -2.1096 H 0 0 0 0 0 0 -0.6546 0.2573 -3.3432 H 0 0 0 0 0 0 0.7519 -0.2854 -2.4548 H 0 0 0 0 0 0 -0.3981 -0.3539 0.3850 H 0 0 0 0 0 0 1.1276 0.3527 -0.0746 H 0 0 0 0 0 0 0.3232 1.2698 2.0935 H 0 0 0 0 0 0 0.4957 2.5247 0.8922 H 0 0 0 0 0 0 -1.6385 2.8220 2.0943 H 0 0 0 0 0 0 -2.1230 1.1841 1.7361 H 0 0 0 0 0 0 -1.6763 3.4293 -0.2924 H 0 0 0 0 0 0 -3.2213 2.7750 0.1721 H 0 0 0 0 0 0 -2.7623 -0.3179 -0.0611 H 0 0 0 0 0 0 -4.8783 2.4418 -3.8430 H 0 0 0 0 0 0 -3.9513 1.2874 -4.7526 H 0 0 0 0 0 0 -4.9166 -0.8334 -5.4322 H 0 0 0 0 0 0 -6.9655 -2.2060 -5.7144 H 0 0 0 0 0 0 -9.0443 -1.6139 -4.4775 H 0 0 0 0 0 0 -9.0640 0.3592 -2.9544 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03355404 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 11.9845 > 0.000109467 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC03355404-1682 $$$$ ZINC03356061 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.6123 -5.1980 -1.8897 C 0 0 0 0 0 0 5.5425 -3.8276 -1.2486 C 0 0 0 0 0 0 5.1660 -3.6946 0.1003 C 0 0 0 0 0 0 5.1099 -2.4193 0.6918 C 0 0 0 0 0 0 5.4230 -1.2567 -0.0520 C 0 0 0 0 0 0 5.8135 -1.3957 -1.4137 C 0 0 0 0 0 0 5.8678 -2.6803 -1.9974 C 0 0 0 0 0 0 6.1693 -0.1969 -2.2814 C 0 0 0 0 0 0 5.3572 0.0839 0.6309 C 0 0 0 0 0 0 6.2238 0.9473 0.4844 O 0 0 0 0 0 0 4.2664 0.2879 1.3788 N 0 0 0 0 0 0 4.0563 1.5025 2.0228 N 0 0 0 0 0 0 2.8109 2.0989 2.0058 C 0 0 0 0 0 0 1.6815 1.8180 1.3713 C 0 0 0 0 0 0 1.0410 0.9444 0.6048 C 0 0 0 0 0 0 0.0397 1.6398 0.0514 C 0 0 0 0 0 0 0.0867 3.1248 0.4307 C 0 0 0 0 0 0 1.0503 3.1465 1.6299 C 0 0 2 0 0 0 0.5224 3.2155 2.5837 H 0 0 0 0 0 0 2.5444 3.5931 1.7834 C 0 0 0 0 0 0 5.3336 -5.1481 -2.9427 H 0 0 0 0 0 0 6.6260 -5.5933 -1.8205 H 0 0 0 0 0 0 4.9362 -5.8966 -1.3961 H 0 0 0 0 0 0 4.9275 -4.5689 0.6889 H 0 0 0 0 0 0 4.8379 -2.3417 1.7348 H 0 0 0 0 0 0 6.1647 -2.7890 -3.0309 H 0 0 0 0 0 0 7.1117 0.2422 -1.9522 H 0 0 0 0 0 0 6.2807 -0.4783 -3.3286 H 0 0 0 0 0 0 5.3945 0.5683 -2.2265 H 0 0 0 0 0 0 3.5367 -0.4024 1.4685 H 0 0 0 0 0 0 4.8626 2.1174 1.9667 H 0 0 0 0 0 0 1.3386 -0.0637 0.3574 H 0 0 0 0 0 0 -0.6435 1.2579 -0.6935 H 0 0 0 0 0 0 -0.9053 3.4912 0.6966 H 0 0 0 0 0 0 0.4618 3.7117 -0.4086 H 0 0 0 0 0 0 2.9463 4.0483 0.8760 H 0 0 0 0 0 0 2.6859 4.2593 2.6350 H 0 0 0 0 0 0 1 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 13 1 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 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 20 37 1 0 0 0 M END > ZINC03356061 > 18_R_14_20_17_19 > 61.0848 > 9.27193e-05 > 1 > 18_R_14_20_17_19 > 18_R_14_20_17_19 > ZINC03356061-1683 $$$$ ZINC03362560 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -12.7378 -0.9423 1.7378 C 0 0 0 0 0 0 -11.6626 -0.2015 1.1729 C 0 0 0 0 0 0 -11.2152 -0.9259 0.1020 C 0 0 0 0 0 0 -11.9413 -2.0707 -0.0290 O 0 0 0 0 0 0 -12.8644 -2.0656 0.9710 C 0 0 0 0 0 0 -10.1219 -0.7203 -0.8925 C 0 0 0 0 0 0 -8.9061 -0.2669 -0.2397 N 0 0 0 0 0 0 -7.8810 0.3050 -0.8740 C 0 0 0 0 0 0 -7.8524 0.4770 -2.0902 O 0 0 0 0 0 0 -6.7043 0.6544 -0.0094 C 0 0 0 0 0 0 -6.8785 1.1045 1.3212 C 0 0 0 0 0 0 -5.7595 1.4380 2.1093 C 0 0 0 0 0 0 -4.4710 1.3322 1.5576 C 0 0 0 0 0 0 -4.2585 0.8993 0.2146 C 0 0 0 0 0 0 -5.4011 0.5707 -0.5491 C 0 0 0 0 0 0 -2.8431 0.9128 -0.0325 C 0 0 0 0 0 0 -2.2432 1.3281 1.1236 C 0 0 0 0 0 0 -3.2148 1.5861 2.0740 N 0 0 0 0 0 0 -3.0116 1.9165 3.0042 H 0 0 0 0 0 0 -0.7758 1.5056 1.3286 C 0 0 0 0 0 0 0.0282 0.8603 0.1796 C 0 0 0 0 0 0 -0.6255 1.0820 -1.2047 C 0 0 0 0 0 0 -2.0769 0.5543 -1.2702 C 0 0 0 0 0 0 -13.3436 -0.6864 2.5952 H 0 0 0 0 0 0 -11.2667 0.7477 1.5039 H 0 0 0 0 0 0 -13.5243 -2.9214 0.9941 H 0 0 0 0 0 0 -10.4430 0.0087 -1.6388 H 0 0 0 0 0 0 -9.9136 -1.6480 -1.4276 H 0 0 0 0 0 0 -8.8128 -0.4400 0.7472 H 0 0 0 0 0 0 -7.8686 1.2095 1.7413 H 0 0 0 0 0 0 -5.8912 1.7810 3.1240 H 0 0 0 0 0 0 -5.2724 0.2498 -1.5726 H 0 0 0 0 0 0 -0.4664 1.0853 2.2860 H 0 0 0 0 0 0 -0.5528 2.5725 1.3673 H 0 0 0 0 0 0 0.0834 -0.2148 0.3552 H 0 0 0 0 0 0 1.0561 1.2239 0.1880 H 0 0 0 0 0 0 -0.6331 2.1534 -1.4103 H 0 0 0 0 0 0 -0.0259 0.6256 -1.9928 H 0 0 0 0 0 0 -2.5762 0.9439 -2.1581 H 0 0 0 0 0 0 -2.0619 -0.5305 -1.3801 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 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 30 1 0 0 0 12 13 1 0 0 0 12 31 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 32 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03362560 > -14.8024 > 0.000123209 > 1 > ZINC03362560-1684 $$$$ ZINC03364389 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8197 -2.1761 0.0342 C 0 0 0 0 0 0 1.0432 -0.6780 0.0253 C 0 0 0 0 0 0 0.0437 0.1899 0.5098 C 0 0 0 0 0 0 0.2506 1.5828 0.4974 C 0 0 0 0 0 0 1.4583 2.1177 -0.0000 C 0 0 0 0 0 0 2.4547 1.2479 -0.4897 C 0 0 0 0 0 0 2.2480 -0.1451 -0.4767 C 0 0 0 0 0 0 1.6828 3.6181 -0.0053 C 0 0 0 0 0 0 1.4920 4.1830 1.3194 N 0 0 0 0 0 0 1.5165 5.4915 1.5854 C 0 0 0 0 0 0 1.6691 6.3493 0.7195 O 0 0 0 0 0 0 1.2643 5.8682 3.0158 C 0 0 0 0 0 0 1.7058 5.0466 4.0809 C 0 0 0 0 0 0 1.4720 5.4279 5.4173 C 0 0 0 0 0 0 0.8061 6.6349 5.6992 C 0 0 0 0 0 0 0.3779 7.4664 4.6443 C 0 0 0 0 0 0 0.6108 7.0852 3.3099 C 0 0 0 0 0 0 -0.4326 8.9518 4.9902 Cl 0 0 0 0 0 0 0.5811 7.0000 6.9937 O 0 0 0 0 0 0 0.3589 -2.4927 -0.9017 H 0 0 0 0 0 0 1.7631 -2.7101 0.1509 H 0 0 0 0 0 0 0.1650 -2.4679 0.8558 H 0 0 0 0 0 0 -0.8866 -0.2084 0.8890 H 0 0 0 0 0 0 -0.5254 2.2395 0.8641 H 0 0 0 0 0 0 3.3832 1.6429 -0.8764 H 0 0 0 0 0 0 3.0180 -0.8021 -0.8554 H 0 0 0 0 0 0 2.6884 3.8546 -0.3578 H 0 0 0 0 0 0 0.9847 4.0765 -0.7084 H 0 0 0 0 0 0 1.3201 3.5408 2.0756 H 0 0 0 0 0 0 2.2368 4.1258 3.8867 H 0 0 0 0 0 0 1.8087 4.7987 6.2286 H 0 0 0 0 0 0 0.2858 7.7310 2.5062 H 0 0 0 0 0 0 0.1389 7.8371 7.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03364389 > -15.116 > 0.000142657 > 1 > ZINC03364389-1685 $$$$ ZINC03372384 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.9955 2.1794 -0.9486 C 0 0 0 0 0 0 1.3652 3.2992 -0.1808 C 0 0 0 0 0 0 0.4242 3.9233 0.6680 C 0 0 0 0 0 0 -0.8848 3.4085 0.7446 C 0 0 0 0 0 0 -1.2698 2.2846 -0.0224 C 0 0 0 0 0 0 -0.3165 1.6747 -0.8706 C 0 0 0 0 0 0 -2.6459 1.7582 0.0629 N 0 3 0 0 0 0 -2.9373 0.7845 -0.6244 O 0 0 0 0 0 0 -3.4347 2.3170 0.8187 O 0 5 0 0 0 0 0.7483 4.9949 1.4190 N 0 0 0 0 0 0 1.6726 5.9246 0.8990 N 0 0 0 0 0 0 1.2710 7.0413 0.1775 C 0 0 0 0 0 0 0.0006 7.4974 0.1576 C 0 0 0 0 0 0 -0.3211 8.4949 -0.9514 C 0 0 0 0 0 0 0.6319 9.7022 -0.8325 C 0 0 1 0 0 0 0.4532 10.4013 -1.6503 H 0 0 0 0 0 0 0.3833 10.4040 0.5229 C 0 0 0 0 0 0 0.6010 9.3863 1.6663 C 0 0 1 0 0 0 0.4099 9.8662 2.6267 H 0 0 0 0 0 0 -0.3730 8.1859 1.4698 C 0 0 0 0 0 0 2.0747 8.8911 1.6046 C 0 0 0 0 0 0 2.3069 8.1617 0.2528 C 0 0 2 0 0 0 2.0851 9.1773 -0.8936 C 0 0 0 0 0 0 1.7196 1.7093 -1.5981 H 0 0 0 0 0 0 2.3749 3.6765 -0.2498 H 0 0 0 0 0 0 -1.6093 3.8795 1.3926 H 0 0 0 0 0 0 -0.5915 0.8149 -1.4651 H 0 0 0 0 0 0 -0.0017 5.3855 1.9751 H 0 0 0 0 0 0 2.6125 5.9146 1.2748 H 0 0 0 0 0 0 -0.1890 8.0023 -1.9156 H 0 0 0 0 0 0 -1.3660 8.8033 -0.9003 H 0 0 0 0 0 0 1.0524 11.2577 0.6381 H 0 0 0 0 0 0 -0.6317 10.8017 0.5607 H 0 0 0 0 0 0 -1.4135 8.5121 1.4529 H 0 0 0 0 0 0 -0.2784 7.4861 2.3001 H 0 0 0 0 0 0 2.7662 9.7274 1.7133 H 0 0 0 0 0 0 2.2751 8.2181 2.4392 H 0 0 0 0 0 0 3.3188 7.7575 0.2033 H 0 0 0 0 0 0 2.2716 8.6990 -1.8561 H 0 0 0 0 0 0 2.7937 10.0027 -0.8163 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 23 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 20 1 0 0 0 18 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03372384 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 82.9533 > 0.000147322 > 1 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 22_S_12_21_23_38 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 22_S_12_21_23_38 > ZINC03372384-1686 $$$$ ZINC03379538 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4142 0.8707 -0.1481 C 0 0 0 0 0 0 1.1068 1.5949 -0.0622 C 0 0 0 0 0 0 0.8159 2.9404 -0.0398 C 0 0 0 0 0 0 -0.6112 3.0913 0.0521 C 0 0 0 0 0 0 -1.5171 4.1794 0.1132 C 0 0 0 0 0 0 -2.9087 3.9674 0.2018 C 0 0 0 0 0 0 -3.4283 2.6592 0.2314 C 0 0 0 0 0 0 -2.5541 1.5584 0.1723 C 0 0 0 0 0 0 -1.1682 1.7784 0.0841 C 0 0 0 0 0 0 -0.0967 0.9083 0.0129 N 0 0 0 0 0 0 -0.1590 -0.0984 0.0141 H 0 0 0 0 0 0 1.7603 4.0657 -0.0972 C 0 0 0 0 0 0 3.0302 3.8919 -0.1790 N 0 0 0 0 0 0 3.8127 4.9956 -0.2261 N 0 0 0 0 0 0 5.1505 4.9590 -0.3119 C 0 0 0 0 0 0 5.7956 3.9114 -0.3562 O 0 0 0 0 0 0 5.7965 6.3057 -0.3495 C 0 0 0 0 0 0 7.0522 6.4549 -1.1852 C 0 0 0 0 0 0 7.1487 6.4507 0.3199 C 0 0 0 0 0 0 2.9448 1.1374 -1.0629 H 0 0 0 0 0 0 3.0573 1.1325 0.6931 H 0 0 0 0 0 0 2.2803 -0.2108 -0.1426 H 0 0 0 0 0 0 -1.1381 5.1891 0.0918 H 0 0 0 0 0 0 -3.5819 4.8125 0.2473 H 0 0 0 0 0 0 -4.4960 2.5017 0.2994 H 0 0 0 0 0 0 -2.9479 0.5537 0.1947 H 0 0 0 0 0 0 1.3439 5.0734 -0.0676 H 0 0 0 0 0 0 3.3354 5.8819 -0.1930 H 0 0 0 0 0 0 5.1342 7.1681 -0.3046 H 0 0 0 0 0 0 7.4272 5.5781 -1.7117 H 0 0 0 0 0 0 7.1915 7.3993 -1.7067 H 0 0 0 0 0 0 7.3537 7.3922 0.8247 H 0 0 0 0 0 0 7.5875 5.5710 0.7893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03379538 > 12.4796 > 5.31862e-05 > 1 > ZINC03379538-1687 $$$$ ZINC03382325 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.1263 -5.9937 2.3868 C 0 0 0 0 0 0 -3.7196 -5.9606 2.4605 C 0 0 0 0 0 0 -3.0279 -4.7709 2.1714 C 0 0 0 0 0 0 -3.7373 -3.6038 1.8279 C 0 0 0 0 0 0 -5.1469 -3.6510 1.7192 C 0 0 0 0 0 0 -5.8547 -4.8411 2.0078 C 0 0 0 0 0 0 -7.3276 -4.8825 1.9055 N 0 3 0 0 0 0 -7.9082 -3.8905 1.4784 O 0 0 0 0 0 0 -7.8992 -5.9154 2.2398 O 0 5 0 0 0 0 -2.9714 -2.4468 1.5195 N 0 0 0 0 0 0 -3.1524 -1.1644 1.9284 C 0 0 0 0 0 0 -4.3359 -0.6098 2.9720 S 0 0 0 0 0 0 -2.1770 -0.4003 1.3751 N 0 0 0 0 0 0 -1.9767 1.0314 1.6145 C 0 0 2 0 0 0 -2.9336 1.5538 1.6740 H 0 0 0 0 0 0 -1.1330 1.6700 0.4884 C 0 0 0 0 0 0 0.0838 2.2387 1.2407 C 0 0 2 0 0 0 0.6200 3.0093 0.6852 H 0 0 0 0 0 0 0.9827 1.0839 1.7235 C 0 0 0 0 0 0 0.1699 0.4833 2.8869 C 0 0 0 0 0 0 -1.1196 1.3323 2.8705 C 0 0 1 0 0 0 -1.6845 1.2839 3.8028 H 0 0 0 0 0 0 -0.5547 2.7090 2.5403 C 0 0 0 0 0 0 -1.6742 -4.7472 2.2161 F 0 0 0 0 0 0 -5.6479 -6.9134 2.6114 H 0 0 0 0 0 0 -3.1677 -6.8475 2.7350 H 0 0 0 0 0 0 -5.6950 -2.7696 1.4182 H 0 0 0 0 0 0 -2.0827 -2.6573 1.0941 H 0 0 0 0 0 0 -1.5104 -0.8343 0.7590 H 0 0 0 0 0 0 -1.6955 2.4736 0.0103 H 0 0 0 0 0 0 -0.8392 0.9700 -0.2948 H 0 0 0 0 0 0 1.9427 1.4591 2.0815 H 0 0 0 0 0 0 1.1829 0.3583 0.9344 H 0 0 0 0 0 0 -0.0072 -0.5865 2.7776 H 0 0 0 0 0 0 0.7001 0.6231 3.8301 H 0 0 0 0 0 0 0.1678 3.0702 3.2747 H 0 0 0 0 0 0 -1.3254 3.4689 2.3968 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 24 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03382325 > 14_R_13_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 40.019 > 9.21885e-05 > 1 > 14_R_13_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > 14_R_13_21_16_15 > 17_R_16_23_19_18 > 21_S_14_23_20_22 > ZINC03382325-1688 $$$$ ZINC03388867 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.2407 -10.4880 0.4890 C 0 0 0 0 0 0 3.9035 -9.0306 0.2507 C 0 0 0 0 0 0 4.9280 -8.0812 0.0947 C 0 0 0 0 0 0 4.6050 -6.7299 -0.1236 C 0 0 0 0 0 0 3.2607 -6.2948 -0.1900 C 0 0 0 0 0 0 2.2223 -7.2626 -0.0278 C 0 0 0 0 0 0 2.5599 -8.6171 0.1906 C 0 0 0 0 0 0 0.7400 -6.9154 -0.0756 C 0 0 0 0 0 0 3.0656 -4.8442 -0.4258 C 0 0 0 0 0 0 1.9202 -4.2722 -0.5309 N 0 0 0 0 0 0 1.9021 -2.9352 -0.7469 N 0 0 0 0 0 0 0.7820 -2.2054 -0.8588 C 0 0 0 0 0 0 -0.3524 -2.6596 -0.7125 O 0 0 0 0 0 0 0.9995 -0.7374 -1.0950 C 0 0 0 0 0 0 0.1039 0.2016 -0.5368 C 0 0 0 0 0 0 0.2827 1.5818 -0.7559 C 0 0 0 0 0 0 1.3567 2.0340 -1.5469 C 0 0 0 0 0 0 2.2440 1.1061 -2.1223 C 0 0 0 0 0 0 2.0649 -0.2742 -1.9037 C 0 0 0 0 0 0 1.5424 3.3660 -1.7670 O 0 0 0 0 0 0 4.2394 -10.7043 1.5575 H 0 0 0 0 0 0 3.5108 -11.1381 0.0057 H 0 0 0 0 0 0 5.2251 -10.7339 0.0896 H 0 0 0 0 0 0 5.9644 -8.3833 0.1419 H 0 0 0 0 0 0 5.4142 -6.0236 -0.2406 H 0 0 0 0 0 0 1.7775 -9.3521 0.3152 H 0 0 0 0 0 0 0.4746 -6.4905 -1.0442 H 0 0 0 0 0 0 0.1131 -7.7936 0.0778 H 0 0 0 0 0 0 0.4873 -6.1946 0.7027 H 0 0 0 0 0 0 3.9685 -4.2374 -0.5137 H 0 0 0 0 0 0 2.7953 -2.4753 -0.8164 H 0 0 0 0 0 0 -0.7263 -0.1427 0.0647 H 0 0 0 0 0 0 -0.4127 2.2803 -0.3144 H 0 0 0 0 0 0 3.0588 1.4557 -2.7400 H 0 0 0 0 0 0 2.7442 -0.9684 -2.3759 H 0 0 0 0 0 0 0.8824 3.9109 -1.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03388867 > 20.3442 > 0.000125677 > 1 > ZINC03388867-1689 $$$$ ZINC03394127 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.4021 1.9174 0.0742 C 0 0 0 0 0 0 0.0137 1.2595 0.0956 C 0 0 0 0 0 0 0.1022 -0.2059 -0.0255 N 0 0 0 0 0 0 0.1778 -0.9121 1.2618 C 0 0 0 0 0 0 -1.2157 -1.3271 1.7587 C 0 0 0 0 0 0 0.1615 -0.8891 -1.2003 C 0 0 0 0 0 0 0.3175 -2.1110 -1.2481 O 0 0 0 0 0 0 -0.0137 -0.0966 -2.4589 C 0 0 0 0 0 0 -1.2911 0.3581 -2.9425 C 0 0 0 0 0 0 -1.1748 1.0936 -4.1001 C 0 0 0 0 0 0 0.4780 1.2020 -4.6395 S 0 0 0 0 0 0 1.0302 0.2609 -3.2860 C 0 0 0 0 0 0 2.3907 -0.0100 -3.1870 N 0 0 0 0 0 0 -2.2013 1.7636 -4.8915 C 0 0 0 0 0 0 -2.2869 1.5520 -6.2848 C 0 0 0 0 0 0 -3.2806 2.1945 -7.0492 C 0 0 0 0 0 0 -4.2005 3.0581 -6.4250 C 0 0 0 0 0 0 -4.1236 3.2771 -5.0366 C 0 0 0 0 0 0 -3.1286 2.6321 -4.2761 C 0 0 0 0 0 0 -2.6077 0.0625 -2.2734 C 0 0 0 0 0 0 1.3208 2.9978 0.1949 H 0 0 0 0 0 0 2.0354 1.5415 0.8780 H 0 0 0 0 0 0 1.9172 1.7328 -0.8693 H 0 0 0 0 0 0 -0.6119 1.6961 -0.6819 H 0 0 0 0 0 0 -0.4892 1.5174 1.0285 H 0 0 0 0 0 0 0.8196 -1.7921 1.1848 H 0 0 0 0 0 0 0.6581 -0.2774 2.0076 H 0 0 0 0 0 0 -1.1472 -1.8378 2.7195 H 0 0 0 0 0 0 -1.8683 -0.4634 1.8878 H 0 0 0 0 0 0 -1.6963 -2.0105 1.0574 H 0 0 0 0 0 0 2.7169 -0.7968 -2.6414 H 0 0 0 0 0 0 2.9995 0.2142 -3.9616 H 0 0 0 0 0 0 -1.5882 0.8870 -6.7713 H 0 0 0 0 0 0 -3.3359 2.0231 -8.1144 H 0 0 0 0 0 0 -4.9626 3.5523 -7.0105 H 0 0 0 0 0 0 -4.8258 3.9416 -4.5545 H 0 0 0 0 0 0 -3.0713 2.8110 -3.2127 H 0 0 0 0 0 0 -2.8372 0.8021 -1.5067 H 0 0 0 0 0 0 -3.4312 0.0605 -2.9878 H 0 0 0 0 0 0 -2.6097 -0.9189 -1.7983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 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 14 1 0 0 0 11 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 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03394127 > 52.1619 > 0.000117827 > 1 > ZINC03394127-1690 $$$$ ZINC03396406 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.5075 2.1972 0.0949 C 0 0 0 0 0 0 -2.4651 1.2630 -0.0521 C 0 0 0 0 0 0 -1.1349 1.7162 -0.0905 C 0 0 0 0 0 0 -0.7997 3.1014 0.0151 C 0 0 0 0 0 0 -1.8746 4.0131 0.1620 C 0 0 0 0 0 0 -3.2106 3.5686 0.2016 C 0 0 0 0 0 0 -4.7107 4.9018 0.4122 Br 0 0 0 0 0 0 0.6378 3.1857 -0.0632 C 0 0 0 0 0 0 1.1358 1.9179 -0.2080 C 0 0 0 0 0 0 0.0634 1.0387 -0.2236 N 0 0 0 0 0 0 0.1623 0.0384 -0.3203 H 0 0 0 0 0 0 1.4647 4.3958 -0.0028 C 0 0 0 0 0 0 0.9457 5.5615 0.1339 N 0 0 0 0 0 0 1.7862 6.6219 0.1799 N 0 0 0 0 0 0 1.3774 7.8915 0.3195 C 0 0 0 0 0 0 0.1930 8.2104 0.4192 O 0 0 0 0 0 0 2.4869 8.8918 0.3439 C 0 0 0 0 0 0 2.3071 10.1127 1.2240 C 0 0 0 0 0 0 2.2175 10.2487 -0.2754 C 0 0 0 0 0 0 -4.5373 1.8710 0.1269 H 0 0 0 0 0 0 -2.6919 0.2113 -0.1340 H 0 0 0 0 0 0 -1.6709 5.0709 0.2458 H 0 0 0 0 0 0 2.1568 1.5729 -0.3003 H 0 0 0 0 0 0 2.5466 4.2769 -0.0783 H 0 0 0 0 0 0 2.7694 6.4174 0.1026 H 0 0 0 0 0 0 3.4990 8.5033 0.2482 H 0 0 0 0 0 0 1.3809 10.2075 1.7895 H 0 0 0 0 0 0 3.1928 10.4993 1.7232 H 0 0 0 0 0 0 3.0421 10.7280 -0.7984 H 0 0 0 0 0 0 1.2320 10.4335 -0.7014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03396406 > 7.588 > 0.000144343 > 1 > ZINC03396406-1691 $$$$ ZINC03396901 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7036 4.9505 -2.1412 C 0 0 0 0 0 0 -1.3403 4.7392 -0.7498 C 0 0 1 0 0 0 -1.0673 5.6047 -0.1421 H 0 0 0 0 0 0 -2.8803 4.7330 -0.8771 C 0 0 0 0 0 0 -3.5744 4.5775 0.4852 C 0 0 0 0 0 0 -3.0962 3.3145 1.2147 C 0 0 0 0 0 0 -1.5666 3.3207 1.3686 C 0 0 0 0 0 0 -0.8456 3.4672 0.0072 C 0 0 2 0 0 0 0.6685 3.4158 0.1913 C 0 0 0 0 0 0 1.3075 4.2374 0.8499 O 0 0 0 0 0 0 1.1557 2.3559 -0.4635 N 0 0 0 0 0 0 0.1587 1.6658 -1.0534 C 0 0 0 0 0 0 0.2450 0.6346 -1.7126 O 0 0 0 0 0 0 -1.0013 2.2730 -0.7957 N 0 0 0 0 0 0 2.6079 2.1070 -0.5287 C 0 0 0 0 0 0 3.1149 1.1964 -1.6434 C 0 0 0 0 0 0 3.5678 -0.1031 -1.3281 C 0 0 0 0 0 0 4.0395 -0.9584 -2.3426 C 0 0 0 0 0 0 4.0618 -0.5193 -3.6798 C 0 0 0 0 0 0 3.6107 0.7752 -4.0009 C 0 0 0 0 0 0 3.1376 1.6341 -2.9900 C 0 0 0 0 0 0 2.5873 3.2147 -3.4241 Cl 0 0 0 0 0 0 -0.9264 4.1282 -2.8219 H 0 0 0 0 0 0 -1.0761 5.8646 -2.6043 H 0 0 0 0 0 0 0.3809 5.0486 -2.0831 H 0 0 0 0 0 0 -3.2173 5.6588 -1.3456 H 0 0 0 0 0 0 -3.1967 3.9269 -1.5403 H 0 0 0 0 0 0 -3.3727 5.4556 1.1008 H 0 0 0 0 0 0 -4.6561 4.5415 0.3492 H 0 0 0 0 0 0 -3.5670 3.2537 2.1968 H 0 0 0 0 0 0 -3.4145 2.4264 0.6676 H 0 0 0 0 0 0 -1.2436 2.4129 1.8812 H 0 0 0 0 0 0 -1.2786 4.1481 2.0203 H 0 0 0 0 0 0 -1.8857 1.9461 -1.1470 H 0 0 0 0 0 0 3.1379 3.0570 -0.6220 H 0 0 0 0 0 0 2.9164 1.6982 0.4341 H 0 0 0 0 0 0 3.5486 -0.4534 -0.3065 H 0 0 0 0 0 0 4.3801 -1.9535 -2.0947 H 0 0 0 0 0 0 4.4201 -1.1755 -4.4594 H 0 0 0 0 0 0 3.6232 1.1121 -5.0268 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03396901 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 11.2822 > 0.000162895 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC03396901-1692 $$$$ ZINC03396904 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6870 2.7240 -1.0235 C 0 0 0 0 0 0 0.6900 1.7823 0.1999 C 0 0 2 0 0 0 0.0132 2.2373 0.9249 H 0 0 0 0 0 0 2.0811 1.7497 0.8669 C 0 0 0 0 0 0 2.0680 0.9126 2.1559 C 0 0 0 0 0 0 1.5689 -0.5155 1.8931 C 0 0 0 0 0 0 0.1861 -0.5109 1.2152 C 0 0 0 0 0 0 0.1468 0.3440 -0.0780 C 0 0 2 0 0 0 0.7958 -0.3717 -1.2694 C 0 0 0 0 0 0 1.9837 -0.6933 -1.3271 O 0 0 0 0 0 0 -0.1279 -0.5853 -2.2131 N 0 0 0 0 0 0 -1.3292 -0.1299 -1.8096 C 0 0 0 0 0 0 -2.3961 -0.1832 -2.4129 O 0 0 0 0 0 0 -1.2052 0.3990 -0.5913 N 0 0 0 0 0 0 0.2372 -1.1770 -3.5141 C 0 0 0 0 0 0 -0.7135 -0.9399 -4.6841 C 0 0 0 0 0 0 -1.4996 -2.0076 -5.1691 C 0 0 0 0 0 0 -2.3824 -1.8090 -6.2482 C 0 0 0 0 0 0 -2.4845 -0.5407 -6.8501 C 0 0 0 0 0 0 -1.7037 0.5284 -6.3708 C 0 0 0 0 0 0 -0.8197 0.3350 -5.2916 C 0 0 0 0 0 0 0.1189 1.6734 -4.7279 Cl 0 0 0 0 0 0 -0.3044 2.8122 -1.4685 H 0 0 0 0 0 0 0.9987 3.7297 -0.7402 H 0 0 0 0 0 0 1.3711 2.3827 -1.8014 H 0 0 0 0 0 0 2.8245 1.3495 0.1759 H 0 0 0 0 0 0 2.4053 2.7642 1.1024 H 0 0 0 0 0 0 1.4309 1.3936 2.8994 H 0 0 0 0 0 0 3.0700 0.8808 2.5860 H 0 0 0 0 0 0 1.5190 -1.0683 2.8319 H 0 0 0 0 0 0 2.2914 -1.0457 1.2710 H 0 0 0 0 0 0 -0.5506 -0.1311 1.9242 H 0 0 0 0 0 0 -0.1080 -1.5400 1.0011 H 0 0 0 0 0 0 -1.9775 0.8167 -0.0990 H 0 0 0 0 0 0 1.2199 -0.8124 -3.8200 H 0 0 0 0 0 0 0.3610 -2.2501 -3.3654 H 0 0 0 0 0 0 -1.4349 -2.9834 -4.7105 H 0 0 0 0 0 0 -2.9847 -2.6295 -6.6111 H 0 0 0 0 0 0 -3.1636 -0.3860 -7.6758 H 0 0 0 0 0 0 -1.7836 1.5031 -6.8288 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03396904 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 9.8204 > 0.000145983 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC03396904-1693 $$$$ ZINC03396907 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1490 3.2619 -1.4170 C 0 0 0 0 0 0 1.2311 1.9305 -0.6412 C 0 0 1 0 0 0 1.4629 1.1676 -1.3861 H 0 0 0 0 0 0 2.4152 1.9441 0.3482 C 0 0 0 0 0 0 2.5872 0.5825 1.0397 C 0 0 0 0 0 0 1.2995 0.1507 1.7558 C 0 0 0 0 0 0 0.0977 0.1423 0.7928 C 0 0 0 0 0 0 -0.0990 1.4905 0.0509 C 0 0 1 0 0 0 -0.7487 2.5572 0.9451 C 0 0 0 0 0 0 -0.2287 2.9937 1.9718 O 0 0 0 0 0 0 -1.9464 2.8834 0.4315 N 0 0 0 0 0 0 -2.1939 2.1697 -0.6769 C 0 0 0 0 0 0 -3.2026 2.2284 -1.3744 O 0 0 0 0 0 0 -1.1629 1.3614 -0.9220 N 0 0 0 0 0 0 -2.9081 3.8964 0.9066 C 0 0 0 0 0 0 -2.4132 4.9150 1.9294 C 0 0 0 0 0 0 -2.7933 4.7821 3.2826 C 0 0 0 0 0 0 -2.3444 5.7095 4.2426 C 0 0 0 0 0 0 -1.5118 6.7764 3.8554 C 0 0 0 0 0 0 -1.1281 6.9136 2.5077 C 0 0 0 0 0 0 -1.5742 5.9885 1.5440 C 0 0 0 0 0 0 -1.0786 6.1878 -0.1002 Cl 0 0 0 0 0 0 0.9751 4.1076 -0.7509 H 0 0 0 0 0 0 2.0801 3.4593 -1.9488 H 0 0 0 0 0 0 0.3525 3.2536 -2.1613 H 0 0 0 0 0 0 2.2735 2.7228 1.0992 H 0 0 0 0 0 0 3.3369 2.1976 -0.1770 H 0 0 0 0 0 0 3.4090 0.6327 1.7553 H 0 0 0 0 0 0 2.8684 -0.1709 0.3026 H 0 0 0 0 0 0 1.1059 0.8215 2.5940 H 0 0 0 0 0 0 1.4327 -0.8407 2.1902 H 0 0 0 0 0 0 -0.8024 -0.1195 1.3520 H 0 0 0 0 0 0 0.2392 -0.6563 0.0637 H 0 0 0 0 0 0 -1.1251 0.7476 -1.7189 H 0 0 0 0 0 0 -3.2996 4.4528 0.0527 H 0 0 0 0 0 0 -3.7671 3.3680 1.3216 H 0 0 0 0 0 0 -3.4245 3.9623 3.5923 H 0 0 0 0 0 0 -2.6350 5.5987 5.2775 H 0 0 0 0 0 0 -1.1636 7.4863 4.5912 H 0 0 0 0 0 0 -0.4858 7.7288 2.2096 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03396907 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 9.64038 > 9.43535e-05 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03396907-1694 $$$$ ZINC03396910 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1813 -0.0154 -2.3160 C 0 0 0 0 0 0 -0.5066 1.0645 -1.2610 C 0 0 2 0 0 0 0.0144 1.9744 -1.5669 H 0 0 0 0 0 0 0.0691 0.6428 0.1098 C 0 0 0 0 0 0 -0.1792 1.7027 1.1945 C 0 0 0 0 0 0 -1.6733 2.0295 1.3238 C 0 0 0 0 0 0 -2.2521 2.4743 -0.0291 C 0 0 0 0 0 0 -2.0215 1.4183 -1.1366 C 0 0 1 0 0 0 -2.6569 1.8726 -2.4476 C 0 0 0 0 0 0 -2.2960 2.8687 -3.0756 O 0 0 0 0 0 0 -3.6378 1.0252 -2.7783 N 0 0 0 0 0 0 -3.7391 0.0397 -1.8634 C 0 0 0 0 0 0 -4.5066 -0.9174 -1.8697 O 0 0 0 0 0 0 -2.8297 0.2397 -0.9074 N 0 0 0 0 0 0 -4.4681 1.2598 -3.9744 C 0 0 0 0 0 0 -5.7969 0.5153 -4.0663 C 0 0 0 0 0 0 -5.9287 -0.5635 -4.9673 C 0 0 0 0 0 0 -7.1468 -1.2633 -5.0668 C 0 0 0 0 0 0 -8.2417 -0.8883 -4.2655 C 0 0 0 0 0 0 -8.1162 0.1859 -3.3640 C 0 0 0 0 0 0 -6.9000 0.8885 -3.2606 C 0 0 0 0 0 0 -6.7819 2.1983 -2.1381 Cl 0 0 0 0 0 0 -0.6583 -0.9681 -2.0841 H 0 0 0 0 0 0 -0.4982 0.2830 -3.3156 H 0 0 0 0 0 0 0.8930 -0.1950 -2.3679 H 0 0 0 0 0 0 -0.3687 -0.3060 0.4227 H 0 0 0 0 0 0 1.1421 0.4662 0.0231 H 0 0 0 0 0 0 0.2089 1.3528 2.1520 H 0 0 0 0 0 0 0.3755 2.6107 0.9530 H 0 0 0 0 0 0 -1.8177 2.8168 2.0648 H 0 0 0 0 0 0 -2.2143 1.1581 1.6945 H 0 0 0 0 0 0 -1.7836 3.4154 -0.3240 H 0 0 0 0 0 0 -3.3160 2.6942 0.0791 H 0 0 0 0 0 0 -2.7101 -0.3769 -0.1213 H 0 0 0 0 0 0 -4.6864 2.3260 -4.0621 H 0 0 0 0 0 0 -3.8637 1.0172 -4.8491 H 0 0 0 0 0 0 -5.0932 -0.8646 -5.5820 H 0 0 0 0 0 0 -7.2394 -2.0910 -5.7553 H 0 0 0 0 0 0 -9.1755 -1.4263 -4.3382 H 0 0 0 0 0 0 -8.9537 0.4720 -2.7452 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 8 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 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 32 1 0 0 0 7 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03396910 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 11.61 > 0.000111178 > 1 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > 2_R_8_4_1_3 > 8_S_14_9_2_7 > ZINC03396910-1695 $$$$ ZINC03418718 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.9062 5.6181 -0.0328 C 0 0 0 0 0 0 3.5375 6.2533 0.0722 C 0 0 0 0 0 0 2.5040 5.4386 -0.1297 N 0 0 0 0 0 0 1.2504 5.9281 -0.0553 C 0 0 0 0 0 0 1.0482 7.2963 0.2342 C 0 0 0 0 0 0 -0.1213 8.1368 0.3887 C 0 0 0 0 0 0 0.2117 9.4158 0.6729 C 0 0 0 0 0 0 1.9105 9.7480 0.7752 S 0 0 0 0 0 0 2.2539 8.0484 0.4214 C 0 0 0 0 0 0 3.5218 7.5553 0.3454 N 0 0 0 0 0 0 -0.9446 10.3184 0.8345 C 0 0 0 0 0 0 -2.1419 9.4084 0.4533 C 0 0 0 0 0 0 -1.5972 7.9590 0.3098 C 0 0 0 0 0 0 0.2056 5.0996 -0.2434 N 0 0 0 0 0 0 0.0332 3.7669 -0.3534 C 0 0 0 0 0 0 -1.0830 3.1707 0.2708 C 0 0 0 0 0 0 -1.3039 1.7839 0.1598 C 0 0 0 0 0 0 -0.4135 0.9833 -0.5806 C 0 0 0 0 0 0 0.6983 1.5695 -1.2125 C 0 0 0 0 0 0 0.9184 2.9581 -1.1027 C 0 0 0 0 0 0 1.5541 0.7853 -1.9299 O 0 0 0 0 0 0 5.2655 5.6763 -1.0597 H 0 0 0 0 0 0 5.6227 6.1268 0.6127 H 0 0 0 0 0 0 4.8719 4.5690 0.2622 H 0 0 0 0 0 0 -1.0174 10.6616 1.8671 H 0 0 0 0 0 0 -0.8677 11.1903 0.1838 H 0 0 0 0 0 0 -2.9597 9.4763 1.1714 H 0 0 0 0 0 0 -2.5366 9.7332 -0.5103 H 0 0 0 0 0 0 -1.9572 7.3277 1.1232 H 0 0 0 0 0 0 -1.9068 7.5081 -0.6341 H 0 0 0 0 0 0 -0.6472 5.5984 -0.0482 H 0 0 0 0 0 0 -1.7760 3.7667 0.8465 H 0 0 0 0 0 0 -2.1566 1.3319 0.6441 H 0 0 0 0 0 0 -0.5824 -0.0806 -0.6648 H 0 0 0 0 0 0 1.7673 3.4092 -1.5940 H 0 0 0 0 0 0 2.2860 1.2656 -2.2856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03418718 > -19.0721 > 9.22523e-05 > 1 > ZINC03418718-1696 $$$$ ZINC03434681 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3974 3.5810 2.6327 C 0 0 0 0 0 0 -1.5227 3.0882 1.4709 C 0 0 1 0 0 0 -0.5758 3.6292 1.5113 H 0 0 0 0 0 0 -1.1921 1.5862 1.6043 C 0 0 0 0 0 0 -0.2591 1.0748 0.4874 C 0 0 0 0 0 0 -0.6389 1.5956 -0.8776 C 0 0 0 0 0 0 -1.5052 2.6507 -1.0117 C 0 0 0 0 0 0 -1.7625 3.0771 -2.6746 S 0 0 0 0 0 0 -0.6864 1.8166 -3.2098 C 0 0 0 0 0 0 -0.1468 1.1186 -2.1431 C 0 0 0 0 0 0 0.7998 0.0010 -2.2638 C 0 0 0 0 0 0 0.6380 -1.0712 -1.6761 O 0 0 0 0 0 0 2.0133 0.2125 -3.1154 C 0 0 0 0 0 0 2.5406 1.5013 -3.3684 C 0 0 0 0 0 0 3.6898 1.6659 -4.1669 C 0 0 0 0 0 0 4.3444 0.5404 -4.7240 C 0 0 0 0 0 0 3.8264 -0.7421 -4.4608 C 0 0 0 0 0 0 2.6771 -0.9078 -3.6637 C 0 0 0 0 0 0 5.4699 0.6086 -5.5152 O 0 0 0 0 0 0 6.0152 1.8894 -5.7951 C 0 0 0 0 0 0 -0.5059 1.6739 -4.5829 N 0 0 0 0 0 0 -2.1717 3.3868 0.1037 C 0 0 0 0 0 0 -3.3575 3.0643 2.6558 H 0 0 0 0 0 0 -1.9076 3.4143 3.5926 H 0 0 0 0 0 0 -2.5970 4.6497 2.5480 H 0 0 0 0 0 0 -2.1256 1.0229 1.5611 H 0 0 0 0 0 0 -0.7514 1.3692 2.5780 H 0 0 0 0 0 0 -0.2624 -0.0153 0.5069 H 0 0 0 0 0 0 0.7636 1.3777 0.7142 H 0 0 0 0 0 0 2.0661 2.3799 -2.9549 H 0 0 0 0 0 0 4.0493 2.6693 -4.3357 H 0 0 0 0 0 0 4.3198 -1.6092 -4.8753 H 0 0 0 0 0 0 2.3040 -1.9051 -3.4750 H 0 0 0 0 0 0 5.3027 2.5175 -6.3315 H 0 0 0 0 0 0 6.3300 2.3967 -4.8821 H 0 0 0 0 0 0 6.8950 1.7751 -6.4282 H 0 0 0 0 0 0 0.1476 1.0368 -5.0193 H 0 0 0 0 0 0 -1.0026 2.2563 -5.2435 H 0 0 0 0 0 0 -2.1542 4.4596 -0.0923 H 0 0 0 0 0 0 -3.2230 3.0971 0.1247 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 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 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 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03434681 > 2_S_22_4_1_3 > 50.6364 > 9.83461e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03434681-1697 $$$$ ZINC03440753 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.0637 -0.8914 0.1326 C 0 0 0 0 0 0 -3.8123 -0.0667 1.4162 C 0 0 1 0 0 0 -2.3115 0.0867 1.6538 C 0 0 0 0 0 0 -1.5495 -0.8495 1.9001 O 0 0 0 0 0 0 -1.9809 1.3749 1.5319 N 0 0 0 0 0 0 -3.0558 2.1232 1.2436 C 0 0 0 0 0 0 -3.0851 3.3401 1.0842 O 0 0 0 0 0 0 -4.1239 1.3262 1.1683 N 0 0 0 0 0 0 -0.6060 1.8837 1.5890 C 0 0 0 0 0 0 0.1997 1.4332 0.3602 C 0 0 0 0 0 0 -0.5553 1.7459 -0.8022 O 0 0 0 0 0 0 -0.2612 1.0509 -1.9521 C 0 0 0 0 0 0 1.0370 0.5734 -2.2550 C 0 0 0 0 0 0 1.2767 -0.1242 -3.4555 C 0 0 0 0 0 0 0.2246 -0.3474 -4.3643 C 0 0 0 0 0 0 -1.0672 0.1296 -4.0707 C 0 0 0 0 0 0 -1.3082 0.8266 -2.8716 C 0 0 0 0 0 0 -2.5597 1.2663 -2.5953 F 0 0 0 0 0 0 -4.5049 -0.6179 2.6669 C 0 0 0 0 0 0 -4.4696 -2.0810 3.0507 C 0 0 0 0 0 0 -5.7732 -1.4438 2.6219 C 0 0 0 0 0 0 -3.7988 -1.9404 0.2639 H 0 0 0 0 0 0 -5.1062 -0.8441 -0.1807 H 0 0 0 0 0 0 -3.4651 -0.5210 -0.7018 H 0 0 0 0 0 0 -5.0450 1.6683 0.9491 H 0 0 0 0 0 0 -0.1237 1.5343 2.5027 H 0 0 0 0 0 0 -0.6067 2.9737 1.6414 H 0 0 0 0 0 0 0.3974 0.3610 0.4199 H 0 0 0 0 0 0 1.1627 1.9446 0.3341 H 0 0 0 0 0 0 1.8616 0.7441 -1.5798 H 0 0 0 0 0 0 2.2703 -0.4848 -3.6803 H 0 0 0 0 0 0 0.4075 -0.8815 -5.2856 H 0 0 0 0 0 0 -1.8796 -0.0372 -4.7618 H 0 0 0 0 0 0 -4.4264 0.0611 3.5153 H 0 0 0 0 0 0 -3.9979 -2.7840 2.3677 H 0 0 0 0 0 0 -4.3474 -2.3164 4.1062 H 0 0 0 0 0 0 -6.5172 -1.2578 3.3940 H 0 0 0 0 0 0 -6.1783 -1.7449 1.6587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 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 28 1 0 0 0 10 29 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 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 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03440753 > 2_R_8_3_19_1 > 15.9314 > 6.12295e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03440753-1698 $$$$ ZINC03440755 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.6472 -1.4544 -0.9416 C 0 0 0 0 0 0 1.4281 -0.3272 0.0845 C 0 0 2 0 0 0 -0.0188 0.1570 0.0736 C 0 0 0 0 0 0 -0.9864 -0.5494 0.3605 O 0 0 0 0 0 0 -0.0445 1.4424 -0.2874 N 0 0 0 0 0 0 1.1900 1.8954 -0.5507 C 0 0 0 0 0 0 1.4983 3.0266 -0.9141 O 0 0 0 0 0 0 2.0588 0.8974 -0.3734 N 0 0 0 0 0 0 -1.2532 2.2723 -0.2930 C 0 0 0 0 0 0 -1.7360 2.5526 1.1387 C 0 0 0 0 0 0 -0.6511 3.0929 1.8804 O 0 0 0 0 0 0 -0.7888 3.2191 3.2458 C 0 0 0 0 0 0 -2.0240 3.0901 3.9300 C 0 0 0 0 0 0 -2.0834 3.2347 5.3304 C 0 0 0 0 0 0 -0.9137 3.5115 6.0625 C 0 0 0 0 0 0 0.3157 3.6451 5.3903 C 0 0 0 0 0 0 0.3768 3.5011 3.9914 C 0 0 0 0 0 0 1.5704 3.6268 3.3634 F 0 0 0 0 0 0 1.8351 -0.7807 1.4850 C 0 0 0 0 0 0 2.1486 0.2015 2.5945 C 0 0 0 0 0 0 3.2536 -0.6355 1.9906 C 0 0 0 0 0 0 1.2867 -1.1769 -1.9333 H 0 0 0 0 0 0 2.7038 -1.7076 -1.0310 H 0 0 0 0 0 0 1.1161 -2.3606 -0.6461 H 0 0 0 0 0 0 3.0527 1.0164 -0.4774 H 0 0 0 0 0 0 -1.0643 3.2178 -0.8042 H 0 0 0 0 0 0 -2.0376 1.7698 -0.8604 H 0 0 0 0 0 0 -2.5676 3.2582 1.1170 H 0 0 0 0 0 0 -2.0940 1.6295 1.5981 H 0 0 0 0 0 0 -2.9415 2.8854 3.4004 H 0 0 0 0 0 0 -3.0297 3.1347 5.8427 H 0 0 0 0 0 0 -0.9583 3.6232 7.1363 H 0 0 0 0 0 0 1.2184 3.8586 5.9427 H 0 0 0 0 0 0 1.3132 -1.6816 1.8062 H 0 0 0 0 0 0 2.1415 1.2651 2.3635 H 0 0 0 0 0 0 1.8127 -0.0531 3.5978 H 0 0 0 0 0 0 3.6558 -1.4469 2.5942 H 0 0 0 0 0 0 3.9783 -0.1263 1.3588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 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 28 1 0 0 0 10 29 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 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 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03440755 > 2_S_8_3_19_1 > 13.581 > 8.47929e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03440755-1699 $$$$ ZINC03446655 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4472 4.3671 0.5177 C 0 0 0 0 0 0 -0.6605 3.0751 0.4924 C 0 0 0 0 0 0 0.7549 2.9323 0.2525 C 0 0 0 0 0 0 1.0593 1.5898 0.3162 C 0 0 0 0 0 0 -0.1186 0.9305 0.5851 N 0 0 0 0 0 0 -0.2032 -0.0631 0.7428 H 0 0 0 0 0 0 -1.1693 1.8137 0.6890 C 0 0 0 0 0 0 -2.5278 1.3006 0.9877 C 0 0 0 0 0 0 -3.3595 1.9782 1.5859 O 0 0 0 0 0 0 -2.8028 0.0797 0.5230 N 0 0 0 0 0 0 -4.0725 -0.6005 0.7046 C 0 0 0 0 0 0 -4.0410 -1.9851 0.1387 C 0 0 0 0 0 0 -4.9701 -2.9855 0.0681 C 0 0 0 0 0 0 -4.3407 -4.0761 -0.5942 C 0 0 0 0 0 0 -3.0711 -3.6625 -0.8805 C 0 0 0 0 0 0 -2.8704 -2.3904 -0.4400 O 0 0 0 0 0 0 2.3355 0.8203 0.1667 C 0 0 0 0 0 0 1.8058 3.9626 -0.0180 C 0 0 0 0 0 0 2.9862 3.6847 -0.2422 O 0 0 0 0 0 0 1.3313 5.2168 0.0106 O 0 0 0 0 0 0 2.2157 6.2970 -0.2239 C 0 0 0 0 0 0 -2.5182 4.1942 0.6138 H 0 0 0 0 0 0 -1.1291 4.9837 1.3582 H 0 0 0 0 0 0 -1.2868 4.9271 -0.4033 H 0 0 0 0 0 0 -2.1211 -0.3899 -0.0496 H 0 0 0 0 0 0 -4.3137 -0.6419 1.7681 H 0 0 0 0 0 0 -4.8622 -0.0214 0.2233 H 0 0 0 0 0 0 -5.9810 -2.9375 0.4469 H 0 0 0 0 0 0 -4.7636 -5.0416 -0.8322 H 0 0 0 0 0 0 -2.2242 -4.1237 -1.3689 H 0 0 0 0 0 0 2.7659 0.9752 -0.8232 H 0 0 0 0 0 0 3.0705 1.1451 0.9038 H 0 0 0 0 0 0 2.1817 -0.2506 0.2995 H 0 0 0 0 0 0 1.6734 7.2404 -0.1647 H 0 0 0 0 0 0 3.0132 6.3141 0.5201 H 0 0 0 0 0 0 2.6652 6.2226 -1.2149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03446655 > -3.91081 > 8.78552e-05 > 1 > ZINC03446655-1700 $$$$ ZINC03452729 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.8750 4.2978 -0.0716 C 0 0 0 0 0 0 -3.4855 3.7002 0.0087 C 0 0 0 0 0 0 -2.3522 4.5293 -0.0874 C 0 0 0 0 0 0 -1.0614 3.9748 -0.0110 C 0 0 0 0 0 0 -0.8860 2.5797 0.1563 C 0 0 0 0 0 0 -2.0294 1.7490 0.2651 C 0 0 0 0 0 0 -3.3202 2.3134 0.1884 C 0 0 0 0 0 0 -1.8927 0.2476 0.4567 C 0 0 0 0 0 0 0.3951 1.9711 0.2629 N 0 0 0 0 0 0 1.6011 2.4367 -0.1022 C 0 0 0 0 0 0 1.8018 3.4838 -0.7140 O 0 0 0 0 0 0 2.7410 1.5036 0.1964 C 0 0 0 0 0 0 2.7637 0.7317 1.3784 C 0 0 0 0 0 0 3.8506 -0.1231 1.6432 C 0 0 0 0 0 0 4.9422 -0.2208 0.7498 C 0 0 0 0 0 0 4.9227 0.5613 -0.4405 C 0 0 0 0 0 0 3.8297 1.4193 -0.6961 C 0 0 0 0 0 0 6.0383 0.5016 -1.4730 C 0 0 0 0 0 0 6.0544 -1.1339 1.0940 N 0 3 0 0 0 0 5.7718 -2.1682 1.6912 O 0 0 0 0 0 0 7.2011 -0.8124 0.8014 O 0 5 0 0 0 0 -5.5743 3.5968 -0.5282 H 0 0 0 0 0 0 -5.2368 4.5442 0.9269 H 0 0 0 0 0 0 -4.8739 5.2085 -0.6712 H 0 0 0 0 0 0 -2.4642 5.5959 -0.2175 H 0 0 0 0 0 0 -0.2180 4.6457 -0.0765 H 0 0 0 0 0 0 -4.1924 1.6805 0.2674 H 0 0 0 0 0 0 -1.4030 0.0261 1.4051 H 0 0 0 0 0 0 -2.8668 -0.2423 0.4624 H 0 0 0 0 0 0 -1.3079 -0.1895 -0.3533 H 0 0 0 0 0 0 0.4023 1.0335 0.6249 H 0 0 0 0 0 0 1.9614 0.7993 2.0993 H 0 0 0 0 0 0 3.8575 -0.7060 2.5535 H 0 0 0 0 0 0 3.8159 2.0236 -1.5936 H 0 0 0 0 0 0 6.9293 1.0083 -1.1005 H 0 0 0 0 0 0 6.2985 -0.5309 -1.7080 H 0 0 0 0 0 0 5.7461 0.9855 -2.4055 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03452729 > 24.0197 > 8.11554e-05 > 1 > ZINC03452729-1701 $$$$ ZINC03463306 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.4980 2.9351 -2.3092 C 0 0 0 0 0 0 5.4527 2.5997 -3.6765 C 0 0 0 0 0 0 4.7752 1.4370 -4.0930 C 0 0 0 0 0 0 4.1445 0.6094 -3.1450 C 0 0 0 0 0 0 4.1899 0.9411 -1.7732 C 0 0 0 0 0 0 4.8677 2.1077 -1.3590 C 0 0 0 0 0 0 3.5048 0.0482 -0.7471 C 0 0 0 0 0 0 2.0497 0.2060 -0.5660 N 0 0 0 0 0 0 1.3586 -0.6579 0.1850 C 0 0 0 0 0 0 1.8181 -1.6098 0.8178 O 0 0 0 0 0 0 -0.1275 -0.2904 0.1711 C 0 0 0 0 0 0 -0.9396 -1.4247 -0.5163 C 0 0 0 0 0 0 -2.4584 -1.4892 -0.2603 C 0 0 0 0 0 0 -3.3267 -0.3696 -0.8637 C 0 0 0 0 0 0 -3.2188 1.0353 -0.2384 C 0 0 0 0 0 0 -3.0286 1.0841 1.2897 C 0 0 0 0 0 0 -1.5723 1.2771 1.7601 C 0 0 0 0 0 0 -0.6100 0.0733 1.6105 C 0 0 0 0 0 0 -0.0182 0.8711 -0.6863 N 0 0 0 0 0 0 1.2254 1.1330 -1.0883 C 0 0 0 0 0 0 1.5131 2.0871 -1.8039 O 0 0 0 0 0 0 3.4917 -0.5050 -3.5542 F 0 0 0 0 0 0 6.0124 3.8299 -1.9892 H 0 0 0 0 0 0 5.9325 3.2353 -4.4062 H 0 0 0 0 0 0 4.7328 1.1772 -5.1400 H 0 0 0 0 0 0 4.9002 2.3755 -0.3131 H 0 0 0 0 0 0 3.9866 0.1941 0.2207 H 0 0 0 0 0 0 3.7127 -0.9873 -1.0240 H 0 0 0 0 0 0 -0.7586 -1.4134 -1.5926 H 0 0 0 0 0 0 -0.5394 -2.3843 -0.1815 H 0 0 0 0 0 0 -2.6677 -1.6145 0.8004 H 0 0 0 0 0 0 -2.8060 -2.4231 -0.7044 H 0 0 0 0 0 0 -4.3654 -0.6889 -0.7649 H 0 0 0 0 0 0 -3.1505 -0.3029 -1.9382 H 0 0 0 0 0 0 -4.1480 1.5552 -0.4776 H 0 0 0 0 0 0 -2.4585 1.6304 -0.7381 H 0 0 0 0 0 0 -3.4943 0.2288 1.7795 H 0 0 0 0 0 0 -3.5889 1.9463 1.6550 H 0 0 0 0 0 0 -1.6159 1.5140 2.8242 H 0 0 0 0 0 0 -1.1461 2.1697 1.3010 H 0 0 0 0 0 0 -1.0299 -0.8052 2.1005 H 0 0 0 0 0 0 0.2604 0.3158 2.2244 H 0 0 0 0 0 0 -0.8089 1.4330 -0.9534 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 1 0 0 0 7 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 18 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 M END > ZINC03463306 > 22.4409 > 0.000116598 > 1 > ZINC03463306-1702 $$$$ ZINC03468792 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4556 3.2360 -0.5218 C 0 0 0 0 0 0 -2.6831 3.9191 -0.4047 C 0 0 0 0 0 0 -3.8044 3.2684 0.1431 C 0 0 0 0 0 0 -3.7017 1.9314 0.5689 C 0 0 0 0 0 0 -2.4756 1.2465 0.4521 C 0 0 0 0 0 0 -1.3394 1.8957 -0.0809 C 0 0 0 0 0 0 -0.0461 1.1426 -0.2127 C 0 0 0 0 0 0 -0.0259 -0.0742 -0.3986 O 0 0 0 0 0 0 1.0704 1.8609 -0.0473 N 0 0 0 0 0 0 2.3200 1.2540 -0.1230 N 0 0 0 0 0 0 3.5157 1.9540 -0.0746 C 0 0 0 0 0 0 3.6021 3.2895 0.0820 C 0 0 0 0 0 0 4.8952 4.0788 0.1116 C 0 0 0 0 0 0 5.6894 3.9733 -1.2007 C 0 0 0 0 0 0 6.4473 2.6452 -1.3643 C 0 0 0 0 0 0 5.5478 1.4052 -1.5046 C 0 0 0 0 0 0 4.7441 1.0745 -0.2365 C 0 0 0 0 0 0 -5.5598 4.2513 0.3097 Br 0 0 0 0 0 0 -0.6135 3.7474 -0.9652 H 0 0 0 0 0 0 -2.7722 4.9419 -0.7407 H 0 0 0 0 0 0 -4.5662 1.4318 0.9810 H 0 0 0 0 0 0 -2.4054 0.2161 0.7733 H 0 0 0 0 0 0 1.0593 2.8449 0.1663 H 0 0 0 0 0 0 2.2993 0.2505 -0.2791 H 0 0 0 0 0 0 2.7103 3.8874 0.1873 H 0 0 0 0 0 0 4.6403 5.1229 0.2961 H 0 0 0 0 0 0 5.5012 3.7580 0.9599 H 0 0 0 0 0 0 5.0321 4.1417 -2.0550 H 0 0 0 0 0 0 6.4203 4.7825 -1.2243 H 0 0 0 0 0 0 7.0743 2.7161 -2.2540 H 0 0 0 0 0 0 7.1358 2.5085 -0.5294 H 0 0 0 0 0 0 4.8779 1.5139 -2.3589 H 0 0 0 0 0 0 6.1874 0.5524 -1.7353 H 0 0 0 0 0 0 5.3734 1.1647 0.6501 H 0 0 0 0 0 0 4.4422 0.0268 -0.2783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03468792 > 9.06293 > 8.0884e-05 > 1 > ZINC03468792-1703 $$$$ ZINC03468913 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.8113 5.1970 1.4650 C 0 0 0 0 0 0 0.7099 3.6704 1.5969 C 0 0 1 0 0 0 1.5224 3.2391 1.0109 H 0 0 0 0 0 0 0.8865 3.2196 3.0581 C 0 0 0 0 0 0 0.5839 1.7435 3.2563 C 0 0 0 0 0 0 -0.1217 1.0297 2.3537 C 0 0 0 0 0 0 -0.7144 1.5911 1.0658 C 0 0 0 0 0 0 -0.6222 3.1381 1.0403 C 0 0 0 0 0 0 0.0471 0.9897 -0.1306 C 0 0 0 0 0 0 -2.1935 1.1761 0.9686 C 0 0 0 0 0 0 1.1091 1.2237 4.4288 N 0 0 0 0 0 0 0.9579 -0.1046 4.8134 N 0 0 0 0 0 0 1.4435 -0.5344 5.9834 C 0 0 0 0 0 0 2.0669 0.2007 6.7492 O 0 0 0 0 0 0 1.2530 -1.9952 6.2782 C 0 0 0 0 0 0 0.0887 -2.6824 5.8578 C 0 0 0 0 0 0 -0.0779 -4.0495 6.1591 C 0 0 0 0 0 0 0.9088 -4.7380 6.8890 C 0 0 0 0 0 0 2.0612 -4.0585 7.3244 C 0 0 0 0 0 0 2.2297 -2.6916 7.0250 C 0 0 0 0 0 0 0.7460 -6.0503 7.1758 F 0 0 0 0 0 0 1.7680 5.5611 1.8408 H 0 0 0 0 0 0 0.7294 5.5077 0.4230 H 0 0 0 0 0 0 0.0212 5.6991 2.0243 H 0 0 0 0 0 0 0.2042 3.7821 3.6974 H 0 0 0 0 0 0 1.8975 3.4466 3.4001 H 0 0 0 0 0 0 -0.3128 -0.0190 2.5195 H 0 0 0 0 0 0 -0.7831 3.5057 0.0257 H 0 0 0 0 0 0 -1.4310 3.5624 1.6378 H 0 0 0 0 0 0 -0.0365 -0.0975 -0.1515 H 0 0 0 0 0 0 1.1100 1.2295 -0.0938 H 0 0 0 0 0 0 -0.3396 1.3638 -1.0792 H 0 0 0 0 0 0 -2.3071 0.0916 0.9490 H 0 0 0 0 0 0 -2.7679 1.5485 1.8180 H 0 0 0 0 0 0 -2.6570 1.5693 0.0629 H 0 0 0 0 0 0 1.6294 1.8027 5.0815 H 0 0 0 0 0 0 0.5031 -0.7156 4.1545 H 0 0 0 0 0 0 -0.6914 -2.1687 5.3151 H 0 0 0 0 0 0 -0.9655 -4.5750 5.8386 H 0 0 0 0 0 0 2.8124 -4.5879 7.8918 H 0 0 0 0 0 0 3.1141 -2.1735 7.3701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03468913 > 2_R_4_8_1_3 > 7.50224 > 0.00014593 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC03468913-1704 $$$$ ZINC03468921 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0335 1.2264 2.6185 C 0 0 0 0 0 0 -0.7514 1.5718 1.3056 C 0 0 2 0 0 0 -0.8488 2.6573 1.2648 H 0 0 0 0 0 0 -2.1657 0.9657 1.2622 C 0 0 0 0 0 0 -2.8223 1.1079 -0.1010 C 0 0 0 0 0 0 -2.1084 1.3736 -1.2154 C 0 0 0 0 0 0 -0.5931 1.5360 -1.2649 C 0 0 0 0 0 0 0.0548 1.1128 0.0781 C 0 0 0 0 0 0 -0.2649 3.0084 -1.5769 C 0 0 0 0 0 0 -0.0280 0.6545 -2.3932 C 0 0 0 0 0 0 -4.1994 0.9551 -0.0705 N 0 0 0 0 0 0 -5.0082 1.0694 -1.1965 N 0 0 0 0 0 0 -6.3391 0.9849 -1.0906 C 0 0 0 0 0 0 -6.9034 0.7704 -0.0177 O 0 0 0 0 0 0 -7.1093 1.0883 -2.3763 C 0 0 0 0 0 0 -6.6741 1.9329 -3.4260 C 0 0 0 0 0 0 -7.4206 2.0280 -4.6182 C 0 0 0 0 0 0 -8.6096 1.2905 -4.7685 C 0 0 0 0 0 0 -9.0576 0.4614 -3.7239 C 0 0 0 0 0 0 -8.3134 0.3652 -2.5308 C 0 0 0 0 0 0 -9.3233 1.3836 -5.9143 F 0 0 0 0 0 0 0.9505 1.6941 2.6631 H 0 0 0 0 0 0 -0.6017 1.5764 3.4808 H 0 0 0 0 0 0 0.1053 0.1501 2.7260 H 0 0 0 0 0 0 -2.7914 1.4205 2.0317 H 0 0 0 0 0 0 -2.1118 -0.1001 1.4896 H 0 0 0 0 0 0 -2.6054 1.4791 -2.1672 H 0 0 0 0 0 0 0.1384 0.0253 0.1169 H 0 0 0 0 0 0 1.0779 1.4877 0.1344 H 0 0 0 0 0 0 0.8117 3.1771 -1.6205 H 0 0 0 0 0 0 -0.6812 3.3155 -2.5370 H 0 0 0 0 0 0 -0.6705 3.6810 -0.8208 H 0 0 0 0 0 0 -0.2694 -0.3976 -2.2348 H 0 0 0 0 0 0 -0.4310 0.9380 -3.3661 H 0 0 0 0 0 0 1.0580 0.7352 -2.4535 H 0 0 0 0 0 0 -4.6955 0.7732 0.7972 H 0 0 0 0 0 0 -4.5377 1.1807 -2.0799 H 0 0 0 0 0 0 -5.7760 2.5245 -3.3239 H 0 0 0 0 0 0 -7.0894 2.6717 -5.4198 H 0 0 0 0 0 0 -9.9751 -0.0966 -3.8394 H 0 0 0 0 0 0 -8.6680 -0.2676 -1.7287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03468921 > 2_S_4_8_1_3 > 7.50007 > 7.24527e-05 > 1 > 2_S_4_8_1_3 > 2_S_4_8_1_3 > ZINC03468921-1705 $$$$ ZINC03471464 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1505 2.4896 0.8628 C 0 0 0 0 0 0 0.1636 3.4882 0.7602 C 0 0 0 0 0 0 -1.0702 3.2098 0.1204 C 0 0 0 0 0 0 -2.0894 4.1871 -0.0005 C 0 0 0 0 0 0 -3.2831 3.8310 -0.6522 C 0 0 0 0 0 0 -3.4236 2.5292 -1.1524 C 0 0 0 0 0 0 -2.4674 1.5914 -1.0357 N 0 0 0 0 0 0 -1.3122 1.9132 -0.4193 C 0 0 0 0 0 0 -0.3091 0.9321 -0.3028 C 0 0 0 0 0 0 0.9129 1.2116 0.3304 C 0 0 0 0 0 0 2.1206 -0.0124 0.4562 Cl 0 0 0 0 0 0 -1.9353 5.4411 0.4798 N 0 0 0 0 0 0 -3.0601 6.0998 1.0155 N 0 0 0 0 0 0 -3.4653 7.3527 0.5854 C 0 0 0 0 0 0 -2.8329 8.0699 -0.3656 C 0 0 0 0 0 0 -3.2774 9.4459 -0.8313 C 0 0 0 0 0 0 -4.6893 9.8100 -0.3403 C 0 0 0 0 0 0 -4.8957 9.3885 1.1204 C 0 0 0 0 0 0 -4.7113 7.8703 1.2874 C 0 0 0 0 0 0 2.0934 2.6982 1.3500 H 0 0 0 0 0 0 0.3709 4.4595 1.1795 H 0 0 0 0 0 0 -4.0776 4.5501 -0.7924 H 0 0 0 0 0 0 -4.3280 2.2327 -1.6636 H 0 0 0 0 0 0 -0.4879 -0.0502 -0.7100 H 0 0 0 0 0 0 -1.0360 5.6804 0.8734 H 0 0 0 0 0 0 -3.6233 5.6001 1.6936 H 0 0 0 0 0 0 -1.9432 7.6804 -0.8384 H 0 0 0 0 0 0 -2.5528 10.1721 -0.4619 H 0 0 0 0 0 0 -3.2397 9.4865 -1.9202 H 0 0 0 0 0 0 -4.8611 10.8806 -0.4576 H 0 0 0 0 0 0 -5.4310 9.3094 -0.9644 H 0 0 0 0 0 0 -4.1795 9.9151 1.7528 H 0 0 0 0 0 0 -5.8876 9.6837 1.4639 H 0 0 0 0 0 0 -5.5713 7.3573 0.8548 H 0 0 0 0 0 0 -4.6879 7.6109 2.3466 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03471464 > -25.6177 > 0.000120901 > 1 > ZINC03471464-1706 $$$$ ZINC03471543 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.5302 3.9934 4.9816 C 0 0 0 0 0 0 0.7037 3.6706 3.8896 C 0 0 0 0 0 0 -0.5840 4.2409 3.7764 C 0 0 0 0 0 0 -1.0361 5.1266 4.7743 C 0 0 0 0 0 0 -0.2153 5.4602 5.8768 C 0 0 0 0 0 0 1.0737 4.8860 5.9700 C 0 0 0 0 0 0 -0.6992 6.3934 6.9129 N 0 3 0 0 0 0 -1.8234 6.8682 6.7854 O 0 0 0 0 0 0 0.0457 6.6524 7.8526 O 0 5 0 0 0 0 -1.4026 3.9454 2.7465 N 0 0 0 0 0 0 -0.8518 3.5717 1.5029 N 0 0 0 0 0 0 -0.9499 2.2840 0.9965 C 0 0 0 0 0 0 -1.5513 1.2690 1.6463 C 0 0 0 0 0 0 -1.6924 -0.1448 1.1196 C 0 0 0 0 0 0 -2.5003 -0.2198 -0.1864 C 0 0 0 0 0 0 -1.7150 0.2238 -1.4319 C 0 0 0 0 0 0 -1.3373 1.7148 -1.4541 C 0 0 0 0 0 0 -0.3180 2.1133 -0.3743 C 0 0 0 0 0 0 2.5129 3.5517 5.0614 H 0 0 0 0 0 0 1.0615 2.9733 3.1452 H 0 0 0 0 0 0 -2.0221 5.5613 4.6992 H 0 0 0 0 0 0 1.7155 5.1271 6.8058 H 0 0 0 0 0 0 -2.3412 4.3256 2.7439 H 0 0 0 0 0 0 -0.3860 4.2840 0.9528 H 0 0 0 0 0 0 -1.9826 1.4406 2.6217 H 0 0 0 0 0 0 -2.1954 -0.7312 1.8891 H 0 0 0 0 0 0 -0.7041 -0.5882 0.9937 H 0 0 0 0 0 0 -3.4205 0.3587 -0.0931 H 0 0 0 0 0 0 -2.8131 -1.2540 -0.3357 H 0 0 0 0 0 0 -2.3223 0.0111 -2.3127 H 0 0 0 0 0 0 -0.8172 -0.3864 -1.5385 H 0 0 0 0 0 0 -2.2310 2.3356 -1.3763 H 0 0 0 0 0 0 -0.9046 1.9361 -2.4304 H 0 0 0 0 0 0 0.4814 1.3737 -0.3119 H 0 0 0 0 0 0 0.1633 3.0450 -0.6745 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03471543 > 10.7137 > 0.000135034 > 1 > ZINC03471543-1707 $$$$ ZINC03473372 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.6728 1.3917 -1.4399 C 0 0 0 0 0 0 3.2865 1.0743 0.0085 C 0 0 0 0 0 0 2.0257 0.2354 0.0878 C 0 0 0 0 0 0 2.1134 -1.1703 0.1270 C 0 0 0 0 0 0 0.9417 -1.9460 0.1988 C 0 0 0 0 0 0 -0.3207 -1.3232 0.2262 C 0 0 0 0 0 0 -0.4212 0.0883 0.1738 C 0 0 0 0 0 0 0.7607 0.8582 0.1130 C 0 0 0 0 0 0 -1.6542 0.7943 0.2118 N 0 0 0 0 0 0 -2.9038 0.3512 -0.0058 C 0 0 0 0 0 0 -3.2029 -0.7919 -0.3441 O 0 0 0 0 0 0 -3.9609 1.4135 0.1449 C 0 0 0 0 0 0 -3.9456 2.2077 1.3148 C 0 0 0 0 0 0 -4.9208 3.1941 1.5299 C 0 0 0 0 0 0 -5.9396 3.3801 0.5825 C 0 0 0 0 0 0 -5.9979 2.5916 -0.5868 C 0 0 0 0 0 0 -4.9875 1.6132 -0.8280 C 0 0 0 0 0 0 -4.9968 0.8088 -2.1312 C 0 0 0 0 0 0 -7.1229 2.8225 -1.5153 N 0 3 0 0 0 0 -7.4097 3.9865 -1.7762 O 0 0 0 0 0 0 -7.7361 1.8519 -1.9470 O 0 5 0 0 0 0 2.8827 1.9471 -1.9459 H 0 0 0 0 0 0 4.5812 1.9931 -1.4790 H 0 0 0 0 0 0 3.8533 0.4779 -2.0069 H 0 0 0 0 0 0 3.1397 1.9999 0.5667 H 0 0 0 0 0 0 4.1031 0.5470 0.5036 H 0 0 0 0 0 0 3.0772 -1.6586 0.1025 H 0 0 0 0 0 0 1.0087 -3.0236 0.2337 H 0 0 0 0 0 0 -1.1959 -1.9519 0.2926 H 0 0 0 0 0 0 0.7062 1.9364 0.0759 H 0 0 0 0 0 0 -1.5915 1.7840 0.3830 H 0 0 0 0 0 0 -3.1890 2.0507 2.0715 H 0 0 0 0 0 0 -4.9003 3.7943 2.4286 H 0 0 0 0 0 0 -6.7009 4.1273 0.7568 H 0 0 0 0 0 0 -5.5513 -0.1205 -1.9944 H 0 0 0 0 0 0 -5.4512 1.3602 -2.9537 H 0 0 0 0 0 0 -3.9926 0.5573 -2.4714 H 0 0 0 0 0 0 1 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 29 1 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 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 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03473372 > 32.1188 > 8.47022e-05 > 1 > ZINC03473372-1708 $$$$ ZINC03476460 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3985 2.6846 0.0284 C 0 0 0 0 0 0 -0.1051 1.9463 0.0498 C 0 0 0 0 0 0 1.1979 2.3136 -0.1312 C 0 0 0 0 0 0 1.9793 1.1300 0.0158 C 0 0 0 0 0 0 1.0844 0.1192 0.2625 C 0 0 0 0 0 0 -0.1863 0.6116 0.2925 O 0 0 0 0 0 0 1.2071 -1.3507 0.4983 C 0 0 0 0 0 0 3.4405 0.9229 -0.0891 C 0 0 0 0 0 0 3.9397 -0.1712 -0.3549 O 0 0 0 0 0 0 4.1993 1.9921 0.1733 N 0 0 0 0 0 0 5.5885 1.9156 0.1242 N 0 0 0 0 0 0 6.4119 3.0317 0.0790 C 0 0 0 0 0 0 5.9398 4.2934 0.1409 C 0 0 0 0 0 0 7.8665 2.7408 0.0115 C 0 0 0 0 0 0 8.7871 3.5925 0.6687 C 0 0 0 0 0 0 10.1735 3.3509 0.6087 C 0 0 0 0 0 0 10.6648 2.2502 -0.1156 C 0 0 0 0 0 0 9.7651 1.3941 -0.7760 C 0 0 0 0 0 0 8.3788 1.6343 -0.7161 C 0 0 0 0 0 0 7.5466 0.7849 -1.3668 F 0 0 0 0 0 0 -2.0577 2.2828 -0.7411 H 0 0 0 0 0 0 -1.9074 2.5976 0.9883 H 0 0 0 0 0 0 -1.2421 3.7431 -0.1783 H 0 0 0 0 0 0 1.5452 3.3121 -0.3502 H 0 0 0 0 0 0 0.2442 -1.7916 0.7564 H 0 0 0 0 0 0 1.5805 -1.8524 -0.3945 H 0 0 0 0 0 0 1.9020 -1.5548 1.3128 H 0 0 0 0 0 0 3.8071 2.8815 0.4346 H 0 0 0 0 0 0 5.9573 1.0081 -0.1579 H 0 0 0 0 0 0 6.6049 5.1440 0.1123 H 0 0 0 0 0 0 4.8869 4.5155 0.2133 H 0 0 0 0 0 0 8.4335 4.4366 1.2415 H 0 0 0 0 0 0 10.8594 4.0103 1.1215 H 0 0 0 0 0 0 11.7275 2.0612 -0.1640 H 0 0 0 0 0 0 10.1336 0.5463 -1.3342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03476460 > 4.69531 > 0.000122311 > 1 > ZINC03476460-1709 $$$$ ZINC03479014 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.3098 6.7501 2.1961 C 0 0 0 0 0 0 -4.2341 5.5532 1.2707 C 0 0 0 0 0 0 -5.3247 5.2280 0.4423 C 0 0 0 0 0 0 -5.2520 4.1110 -0.4091 C 0 0 0 0 0 0 -4.0902 3.3116 -0.4441 C 0 0 0 0 0 0 -2.9840 3.6369 0.3802 C 0 0 0 0 0 0 -3.0720 4.7568 1.2431 C 0 0 0 0 0 0 -1.8424 2.7900 0.3307 N 0 0 0 0 0 0 -0.5787 3.0256 0.7202 C 0 0 0 0 0 0 -0.1598 4.0905 1.1692 O 0 0 0 0 0 0 0.3493 1.8588 0.5058 C 0 0 0 0 0 0 -0.0570 0.5890 0.9773 C 0 0 0 0 0 0 0.7742 -0.5331 0.8350 C 0 0 0 0 0 0 2.0361 -0.3898 0.2375 C 0 0 0 0 0 0 2.4828 0.8664 -0.2260 C 0 0 0 0 0 0 1.6264 2.0027 -0.1177 C 0 0 0 0 0 0 2.0691 3.3523 -0.6902 C 0 0 0 0 0 0 3.8381 0.9415 -0.8078 N 0 3 0 0 0 0 4.1630 0.0606 -1.5976 O 0 0 0 0 0 0 4.5814 1.8488 -0.4487 O 0 5 0 0 0 0 -4.0478 2.1139 -1.3785 C 0 0 0 0 0 0 -4.6484 6.4405 3.1850 H 0 0 0 0 0 0 -3.3316 7.2211 2.2998 H 0 0 0 0 0 0 -5.0035 7.4991 1.8132 H 0 0 0 0 0 0 -6.2214 5.8309 0.4583 H 0 0 0 0 0 0 -6.0983 3.8734 -1.0371 H 0 0 0 0 0 0 -2.2572 5.0188 1.9014 H 0 0 0 0 0 0 -1.9802 1.8980 -0.1126 H 0 0 0 0 0 0 -1.0107 0.4706 1.4733 H 0 0 0 0 0 0 0.4542 -1.4985 1.2008 H 0 0 0 0 0 0 2.6837 -1.2502 0.1444 H 0 0 0 0 0 0 2.5733 3.9388 0.0788 H 0 0 0 0 0 0 2.7482 3.2401 -1.5348 H 0 0 0 0 0 0 1.2316 3.9380 -1.0684 H 0 0 0 0 0 0 -3.9517 1.1886 -0.8101 H 0 0 0 0 0 0 -4.9568 2.0447 -1.9766 H 0 0 0 0 0 0 -3.2051 2.1949 -2.0658 H 0 0 0 0 0 0 1 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 21 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 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03479014 > 29.8159 > 9.19439e-05 > 1 > ZINC03479014-1710 $$$$ ZINC03482000 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0754 7.1474 2.2677 C 0 0 0 0 0 0 -3.9505 6.0990 1.1750 C 0 0 0 0 0 0 -4.9410 6.0567 0.1728 C 0 0 0 0 0 0 -4.8619 5.1156 -0.8664 C 0 0 0 0 0 0 -3.7899 4.2092 -0.9135 C 0 0 0 0 0 0 -2.7915 4.2259 0.0890 C 0 0 0 0 0 0 -2.8708 5.1768 1.1417 C 0 0 0 0 0 0 -1.7946 5.1979 2.2242 C 0 0 0 0 0 0 -1.6702 3.3509 0.0527 N 0 0 0 0 0 0 -1.5260 2.1681 -0.5671 C 0 0 0 0 0 0 -2.4168 1.5662 -1.1628 O 0 0 0 0 0 0 -0.1753 1.5370 -0.3909 C 0 0 0 0 0 0 1.0019 2.3164 -0.3880 C 0 0 0 0 0 0 2.2574 1.7005 -0.2346 C 0 0 0 0 0 0 2.3618 0.2996 -0.0941 C 0 0 0 0 0 0 1.1845 -0.5015 -0.1249 C 0 0 0 0 0 0 -0.0689 0.1354 -0.2703 C 0 0 0 0 0 0 1.2166 -1.9751 -0.0047 N 0 3 0 0 0 0 0.3104 -2.5121 0.6242 O 0 0 0 0 0 0 2.1251 -2.5936 -0.5496 O 0 5 0 0 0 0 3.7467 -0.3000 0.0969 C 0 0 0 0 0 0 -4.2712 6.6738 3.2300 H 0 0 0 0 0 0 -3.1611 7.7364 2.3437 H 0 0 0 0 0 0 -4.8944 7.8382 2.0656 H 0 0 0 0 0 0 -5.7694 6.7504 0.1915 H 0 0 0 0 0 0 -5.6209 5.0914 -1.6346 H 0 0 0 0 0 0 -3.7502 3.5126 -1.7377 H 0 0 0 0 0 0 -0.8898 5.6717 1.8434 H 0 0 0 0 0 0 -2.1013 5.7337 3.1205 H 0 0 0 0 0 0 -1.5483 4.1865 2.5482 H 0 0 0 0 0 0 -0.8833 3.6284 0.6135 H 0 0 0 0 0 0 0.9554 3.3887 -0.5166 H 0 0 0 0 0 0 3.1472 2.3145 -0.2295 H 0 0 0 0 0 0 -0.9671 -0.4674 -0.2956 H 0 0 0 0 0 0 4.0695 -0.8091 -0.8120 H 0 0 0 0 0 0 4.4861 0.4663 0.3308 H 0 0 0 0 0 0 3.7508 -1.0195 0.9165 H 0 0 0 0 0 0 1 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 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03482000 > 21.4314 > 6.47449e-05 > 1 > ZINC03482000-1711 $$$$ ZINC03487539 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1146 0.8416 2.4074 C 0 0 0 0 0 0 -0.6548 1.4862 1.2447 C 0 0 0 0 0 0 -0.8939 2.9793 1.5239 C 0 0 0 0 0 0 0.0829 1.2488 -0.0911 C 0 0 0 0 0 0 -0.6761 1.7238 -1.3500 C 0 0 1 0 0 0 -0.7798 2.8088 -1.3770 H 0 0 0 0 0 0 -0.0254 1.2520 -2.6385 C 0 0 0 0 0 0 1.1390 1.4988 -2.9517 O 0 0 0 0 0 0 -0.9146 0.5332 -3.3303 N 0 0 0 0 0 0 -2.0621 0.4009 -2.6471 C 0 0 0 0 0 0 -3.0493 -0.2430 -2.9903 O 0 0 0 0 0 0 -1.9685 1.0865 -1.5058 N 0 0 0 0 0 0 -0.5915 -0.2198 -4.5429 C 0 0 0 0 0 0 -0.0066 -1.5892 -4.2385 C 0 0 0 0 0 0 1.3862 -1.7444 -4.0769 C 0 0 0 0 0 0 1.9254 -3.0099 -3.7736 C 0 0 0 0 0 0 1.0748 -4.1223 -3.6275 C 0 0 0 0 0 0 -0.3162 -3.9689 -3.7827 C 0 0 0 0 0 0 -0.8571 -2.7041 -4.0859 C 0 0 0 0 0 0 1.7358 -5.6707 -3.2529 Cl 0 0 0 0 0 0 1.1047 1.2840 2.5249 H 0 0 0 0 0 0 -0.4174 0.9660 3.3513 H 0 0 0 0 0 0 0.2473 -0.2293 2.2493 H 0 0 0 0 0 0 -1.6269 0.9935 1.1971 H 0 0 0 0 0 0 -1.3888 3.1241 2.4850 H 0 0 0 0 0 0 0.0445 3.5347 1.5508 H 0 0 0 0 0 0 -1.5308 3.4364 0.7668 H 0 0 0 0 0 0 0.3037 0.1838 -0.1899 H 0 0 0 0 0 0 1.0557 1.7433 -0.0592 H 0 0 0 0 0 0 -2.7069 1.1269 -0.8219 H 0 0 0 0 0 0 -1.4858 -0.3366 -5.1578 H 0 0 0 0 0 0 0.1128 0.3465 -5.1552 H 0 0 0 0 0 0 2.0440 -0.8922 -4.1787 H 0 0 0 0 0 0 2.9918 -3.1282 -3.6501 H 0 0 0 0 0 0 -0.9677 -4.8224 -3.6661 H 0 0 0 0 0 0 -1.9270 -2.5914 -4.1948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03487539 > 5_S_12_7_4_6 > -2.03473 > 7.81568e-05 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03487539-1712 $$$$ ZINC03487542 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3490 1.9104 1.3678 C 0 0 0 0 0 0 0.0321 1.4534 -0.0502 C 0 0 0 0 0 0 0.0529 -0.0805 -0.1294 C 0 0 0 0 0 0 -0.9055 2.0396 -1.1284 C 0 0 0 0 0 0 -0.8875 3.5801 -1.2405 C 0 0 2 0 0 0 -1.2914 4.0569 -0.3470 H 0 0 0 0 0 0 -1.6391 4.0909 -2.4571 C 0 0 0 0 0 0 -2.8350 3.8857 -2.6635 O 0 0 0 0 0 0 -0.7903 4.7764 -3.2288 N 0 0 0 0 0 0 0.4318 4.8241 -2.6769 C 0 0 0 0 0 0 1.4121 5.4174 -3.1173 O 0 0 0 0 0 0 0.4253 4.1126 -1.5477 N 0 0 0 0 0 0 -1.1935 5.5540 -4.4012 C 0 0 0 0 0 0 -1.6978 6.9397 -4.0346 C 0 0 0 0 0 0 -3.0673 7.1481 -3.7681 C 0 0 0 0 0 0 -3.5301 8.4293 -3.4096 C 0 0 0 0 0 0 -2.6258 9.5042 -3.3127 C 0 0 0 0 0 0 -1.2574 9.2975 -3.5724 C 0 0 0 0 0 0 -0.7929 8.0168 -3.9309 C 0 0 0 0 0 0 -3.1930 11.0719 -2.8709 Cl 0 0 0 0 0 0 0.3070 1.4608 2.1142 H 0 0 0 0 0 0 -0.2654 2.9910 1.4817 H 0 0 0 0 0 0 -1.3724 1.6266 1.6163 H 0 0 0 0 0 0 1.0485 1.7948 -0.2511 H 0 0 0 0 0 0 -0.9337 -0.5036 0.0642 H 0 0 0 0 0 0 0.3724 -0.4224 -1.1145 H 0 0 0 0 0 0 0.7435 -0.5048 0.6003 H 0 0 0 0 0 0 -0.6447 1.6090 -2.0973 H 0 0 0 0 0 0 -1.9289 1.7133 -0.9330 H 0 0 0 0 0 0 1.2293 4.0189 -0.9483 H 0 0 0 0 0 0 -0.3558 5.6459 -5.0951 H 0 0 0 0 0 0 -1.9707 5.0192 -4.9504 H 0 0 0 0 0 0 -3.7654 6.3247 -3.8318 H 0 0 0 0 0 0 -4.5787 8.5885 -3.2059 H 0 0 0 0 0 0 -0.5646 10.1222 -3.4940 H 0 0 0 0 0 0 0.2603 7.8629 -4.1214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03487542 > 5_R_12_7_4_6 > -1.84721 > 0.00011807 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03487542-1713 $$$$ ZINC03487565 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.7425 0.2332 6.9315 C 0 0 0 0 0 0 0.0785 -0.8208 6.0328 C 0 0 0 0 0 0 -0.9833 -1.6044 6.8224 C 0 0 0 0 0 0 -0.5014 -0.1624 4.7618 C 0 0 0 0 0 0 -1.0615 -1.1494 3.7135 C 0 0 1 0 0 0 -1.9429 -1.6760 4.0805 H 0 0 0 0 0 0 -1.3963 -0.4805 2.3936 C 0 0 0 0 0 0 -2.1894 0.4542 2.2838 O 0 0 0 0 0 0 -0.6926 -1.0598 1.4149 N 0 0 0 0 0 0 0.1065 -2.0238 1.9159 C 0 0 0 0 0 0 0.9006 -2.7358 1.3103 O 0 0 0 0 0 0 -0.0728 -2.0913 3.2367 N 0 0 0 0 0 0 -0.8698 -0.6427 0.0111 C 0 0 0 0 0 0 -0.2951 -1.5490 -1.0737 C 0 0 0 0 0 0 0.8892 -1.1686 -1.7414 C 0 0 0 0 0 0 1.4361 -1.9907 -2.7455 C 0 0 0 0 0 0 0.8018 -3.1996 -3.0885 C 0 0 0 0 0 0 -0.3787 -3.5855 -2.4252 C 0 0 0 0 0 0 -0.9292 -2.7668 -1.4201 C 0 0 0 0 0 0 -2.3761 -3.2771 -0.6232 Cl 0 0 0 0 0 0 0.0212 0.9751 7.2765 H 0 0 0 0 0 0 1.1924 -0.2254 7.8128 H 0 0 0 0 0 0 1.5351 0.7631 6.4019 H 0 0 0 0 0 0 0.8601 -1.5212 5.7353 H 0 0 0 0 0 0 -1.3929 -2.4303 6.2411 H 0 0 0 0 0 0 -0.5585 -2.0350 7.7300 H 0 0 0 0 0 0 -1.8129 -0.9621 7.1204 H 0 0 0 0 0 0 0.2722 0.4511 4.2957 H 0 0 0 0 0 0 -1.2920 0.5352 5.0453 H 0 0 0 0 0 0 0.4160 -2.7467 3.8248 H 0 0 0 0 0 0 -0.4376 0.3529 -0.0960 H 0 0 0 0 0 0 -1.9343 -0.5165 -0.1957 H 0 0 0 0 0 0 1.3883 -0.2465 -1.4816 H 0 0 0 0 0 0 2.3453 -1.6955 -3.2494 H 0 0 0 0 0 0 1.2220 -3.8331 -3.8560 H 0 0 0 0 0 0 -0.8640 -4.5149 -2.6836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC03487565 > 5_S_12_7_4_6 > 1.67381 > 9.6216e-05 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03487565-1714 $$$$ ZINC03487567 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.4622 2.9760 3.2664 C 0 0 0 0 0 0 -2.9560 2.0913 2.1170 C 0 0 0 0 0 0 -4.1301 1.3423 1.4649 C 0 0 0 0 0 0 -2.1532 2.9340 1.0998 C 0 0 0 0 0 0 -1.4523 2.1445 -0.0321 C 0 0 2 0 0 0 -2.1443 1.5034 -0.5779 H 0 0 0 0 0 0 -0.2397 1.3392 0.4090 C 0 0 0 0 0 0 -0.2800 0.4301 1.2377 O 0 0 0 0 0 0 0.8413 1.7744 -0.2475 N 0 0 0 0 0 0 0.5165 2.7932 -1.0680 C 0 0 0 0 0 0 1.2593 3.4410 -1.7981 O 0 0 0 0 0 0 -0.7921 3.0328 -0.9627 N 0 0 0 0 0 0 2.1525 1.1268 -0.0525 C 0 0 0 0 0 0 3.2568 1.4480 -1.0554 C 0 0 0 0 0 0 4.3034 2.3186 -0.6811 C 0 0 0 0 0 0 5.3322 2.6280 -1.5916 C 0 0 0 0 0 0 5.3211 2.0686 -2.8832 C 0 0 0 0 0 0 4.2793 1.2010 -3.2632 C 0 0 0 0 0 0 3.2479 0.8888 -2.3563 C 0 0 0 0 0 0 1.9820 -0.1748 -2.8614 Cl 0 0 0 0 0 0 -4.1442 3.7476 2.9072 H 0 0 0 0 0 0 -3.9943 2.3855 4.0133 H 0 0 0 0 0 0 -2.6364 3.4731 3.7767 H 0 0 0 0 0 0 -2.2936 1.3479 2.5623 H 0 0 0 0 0 0 -4.8103 2.0271 0.9574 H 0 0 0 0 0 0 -3.7872 0.6070 0.7373 H 0 0 0 0 0 0 -4.7083 0.7971 2.2119 H 0 0 0 0 0 0 -1.3990 3.5069 1.6429 H 0 0 0 0 0 0 -2.8190 3.6755 0.6563 H 0 0 0 0 0 0 -1.2609 3.7469 -1.4963 H 0 0 0 0 0 0 2.5017 1.3803 0.9492 H 0 0 0 0 0 0 2.0216 0.0430 -0.0441 H 0 0 0 0 0 0 4.3185 2.7590 0.3050 H 0 0 0 0 0 0 6.1279 3.2985 -1.2999 H 0 0 0 0 0 0 6.1076 2.3077 -3.5839 H 0 0 0 0 0 0 4.2664 0.7748 -4.2553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC03487567 > 5_R_12_7_4_6 > 0.488276 > 0.000135253 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03487567-1715 $$$$ ZINC03504111 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.8646 3.3618 0.9192 C 0 0 0 0 0 0 4.8187 2.2871 1.2386 C 0 0 0 0 0 0 3.4292 2.6336 0.6867 C 0 0 0 0 0 0 2.3909 1.5514 1.0122 C 0 0 0 0 0 0 1.0808 1.9111 0.4743 N 0 0 0 0 0 0 -0.0373 1.1542 0.6067 C 0 0 0 0 0 0 -0.1110 -0.3152 1.4008 S 0 0 0 0 0 0 -1.0747 1.7990 0.0114 N 0 0 0 0 0 0 -2.4182 1.3455 -0.1359 C 0 0 0 0 0 0 -2.6838 0.1954 -0.9106 C 0 0 0 0 0 0 -4.0064 -0.2285 -1.1240 C 0 0 0 0 0 0 -5.0735 0.5087 -0.5801 C 0 0 0 0 0 0 -4.8451 1.6656 0.1873 C 0 0 0 0 0 0 -3.5020 2.0864 0.4065 C 0 0 0 0 0 0 -3.2924 3.2437 1.1901 C 0 0 0 0 0 0 -4.4040 3.9363 1.7013 C 0 0 0 0 0 0 -5.6880 3.4443 1.4193 C 0 0 0 0 0 0 -5.9040 2.3413 0.6810 N 0 0 0 0 0 0 5.5880 4.3246 1.3500 H 0 0 0 0 0 0 6.8394 3.0870 1.3236 H 0 0 0 0 0 0 5.9795 3.4955 -0.1570 H 0 0 0 0 0 0 4.7607 2.1519 2.3197 H 0 0 0 0 0 0 5.1484 1.3314 0.8281 H 0 0 0 0 0 0 3.4943 2.7659 -0.3944 H 0 0 0 0 0 0 3.1054 3.5892 1.1017 H 0 0 0 0 0 0 2.3162 1.4190 2.0932 H 0 0 0 0 0 0 2.7054 0.5940 0.5926 H 0 0 0 0 0 0 1.0298 2.7716 -0.0452 H 0 0 0 0 0 0 -0.9055 2.7362 -0.3136 H 0 0 0 0 0 0 -1.8688 -0.3766 -1.3346 H 0 0 0 0 0 0 -4.2015 -1.1179 -1.7058 H 0 0 0 0 0 0 -6.0913 0.1885 -0.7417 H 0 0 0 0 0 0 -2.2980 3.5967 1.4145 H 0 0 0 0 0 0 -4.2809 4.8218 2.3087 H 0 0 0 0 0 0 -6.5658 3.9477 1.7983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 M END > ZINC03504111 > -3.46889 > 8.63087e-05 > 1 > ZINC03504111-1716 $$$$ ZINC03505438 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.5249 0.2584 3.1040 C 0 0 0 0 0 0 -2.2341 1.3305 3.6800 C 0 0 0 0 0 0 -2.1734 2.6096 3.0931 C 0 0 0 0 0 0 -1.4044 2.8181 1.9328 C 0 0 0 0 0 0 -0.6904 1.7463 1.3536 C 0 0 0 0 0 0 -0.7545 0.4654 1.9428 C 0 0 0 0 0 0 0.1399 1.9721 0.0965 C 0 0 0 0 0 0 -0.5786 2.0674 -1.1879 N 0 0 0 0 0 0 -1.8680 1.7984 -1.4522 C 0 0 0 0 0 0 -2.7268 1.3480 -0.6947 O 0 0 0 0 0 0 -2.1436 2.1144 -2.9183 C 0 0 0 0 0 0 -2.5881 0.8650 -3.7130 C 0 0 0 0 0 0 -2.8362 1.1932 -5.1973 C 0 0 0 0 0 0 -3.8535 2.3365 -5.3524 C 0 0 0 0 0 0 -3.4234 3.5868 -4.5663 C 0 0 0 0 0 0 -3.1741 3.2549 -3.0832 C 0 0 0 0 0 0 -0.8168 2.5417 -3.3067 N 0 0 0 0 0 0 0.0481 2.5048 -2.2924 C 0 0 0 0 0 0 1.2307 2.8225 -2.3837 O 0 0 0 0 0 0 -1.3541 4.0503 1.3717 F 0 0 0 0 0 0 -1.5756 -0.7246 3.5500 H 0 0 0 0 0 0 -2.8281 1.1719 4.5682 H 0 0 0 0 0 0 -2.7185 3.4342 3.5272 H 0 0 0 0 0 0 -0.2198 -0.3635 1.5029 H 0 0 0 0 0 0 0.8801 1.1754 0.0130 H 0 0 0 0 0 0 0.7124 2.8894 0.2489 H 0 0 0 0 0 0 -1.8476 0.0681 -3.6261 H 0 0 0 0 0 0 -3.5066 0.4673 -3.2767 H 0 0 0 0 0 0 -3.1975 0.3046 -5.7163 H 0 0 0 0 0 0 -1.8975 1.4669 -5.6804 H 0 0 0 0 0 0 -4.8314 2.0040 -5.0003 H 0 0 0 0 0 0 -3.9774 2.5844 -6.4075 H 0 0 0 0 0 0 -4.1916 4.3568 -4.6478 H 0 0 0 0 0 0 -2.5213 4.0096 -5.0101 H 0 0 0 0 0 0 -4.1172 2.9594 -2.6191 H 0 0 0 0 0 0 -2.8482 4.1499 -2.5501 H 0 0 0 0 0 0 -0.5730 2.8441 -4.2353 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 1 0 0 0 7 25 1 0 0 0 7 26 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 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 M END > ZINC03505438 > 11.1233 > 0.000135604 > 1 > ZINC03505438-1717 $$$$ ZINC03505450 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5415 0.6475 0.9816 C 0 0 0 0 0 0 4.2825 -0.1142 0.0584 C 0 0 0 0 0 0 3.6419 -0.6751 -1.0630 C 0 0 0 0 0 0 2.2620 -0.4784 -1.2654 C 0 0 0 0 0 0 1.5130 0.2859 -0.3380 C 0 0 0 0 0 0 2.1615 0.8465 0.7838 C 0 0 0 0 0 0 0.0168 0.5138 -0.5330 C 0 0 0 0 0 0 -0.3964 1.4496 -1.5956 N 0 0 0 0 0 0 -1.6478 1.4411 -2.0683 C 0 0 0 0 0 0 -2.5839 0.7445 -1.6750 O 0 0 0 0 0 0 -1.7629 2.4529 -3.2007 C 0 0 0 0 0 0 -2.0991 1.7803 -4.5511 C 0 0 0 0 0 0 -2.1793 2.8093 -5.6941 C 0 0 0 0 0 0 -3.1843 3.9273 -5.3679 C 0 0 0 0 0 0 -2.8599 4.6054 -4.0259 C 0 0 0 0 0 0 -2.7789 3.5742 -2.8848 C 0 0 0 0 0 0 -0.4041 2.9496 -3.1823 N 0 0 0 0 0 0 0.3519 2.3565 -2.2559 C 0 0 0 0 0 0 1.5292 2.6439 -2.0652 O 0 0 0 0 0 0 1.5114 -1.1778 -2.6571 Cl 0 0 0 0 0 0 4.0324 1.0834 1.8399 H 0 0 0 0 0 0 5.3417 -0.2649 0.2069 H 0 0 0 0 0 0 4.2095 -1.2559 -1.7746 H 0 0 0 0 0 0 1.6045 1.4387 1.4950 H 0 0 0 0 0 0 -0.4139 0.8669 0.4046 H 0 0 0 0 0 0 -0.4399 -0.4621 -0.7099 H 0 0 0 0 0 0 -1.3633 1.0111 -4.7932 H 0 0 0 0 0 0 -3.0563 1.2617 -4.4686 H 0 0 0 0 0 0 -2.4689 2.3106 -6.6199 H 0 0 0 0 0 0 -1.1942 3.2403 -5.8766 H 0 0 0 0 0 0 -4.1925 3.5114 -5.3317 H 0 0 0 0 0 0 -3.1889 4.6686 -6.1682 H 0 0 0 0 0 0 -3.6211 5.3518 -3.7957 H 0 0 0 0 0 0 -1.9169 5.1476 -4.1054 H 0 0 0 0 0 0 -3.7661 3.1342 -2.7300 H 0 0 0 0 0 0 -2.5246 4.0738 -1.9485 H 0 0 0 0 0 0 -0.0584 3.6636 -3.8019 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 1 0 0 0 7 25 1 0 0 0 7 26 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 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 M END > ZINC03505450 > 11.0129 > 9.28922e-05 > 1 > ZINC03505450-1718 $$$$ ZINC03526474 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.9655 7.3482 1.2405 C 0 0 0 0 0 0 5.7361 6.5225 -0.0425 C 0 0 0 0 0 0 6.7341 5.3527 -0.0671 C 0 0 0 0 0 0 5.9316 7.3732 -1.3146 C 0 0 0 0 0 0 4.4567 5.8798 -0.0318 O 0 0 0 0 0 0 3.2609 6.5343 -0.0096 C 0 0 0 0 0 0 3.1147 7.7530 0.0043 O 0 0 0 0 0 0 2.2097 5.6285 -0.0045 N 0 0 0 0 0 0 2.3695 4.2811 -0.0198 N 0 0 0 0 0 0 1.3116 3.5523 -0.0130 C 0 0 0 0 0 0 1.3575 2.0744 -0.0281 C 0 0 0 0 0 0 0.1210 1.3908 -0.0184 C 0 0 0 0 0 0 0.0723 -0.0150 -0.0315 C 0 0 0 0 0 0 1.2623 -0.7615 -0.0546 C 0 0 0 0 0 0 2.5022 -0.0980 -0.0645 C 0 0 0 0 0 0 2.5598 1.3095 -0.0515 C 0 0 0 0 0 0 3.7984 1.8849 -0.0623 O 0 0 0 0 0 0 -1.7117 -0.9588 -0.0171 Br 0 0 0 0 0 0 5.7978 6.7456 2.1334 H 0 0 0 0 0 0 6.9855 7.7301 1.2857 H 0 0 0 0 0 0 5.3004 8.2100 1.2962 H 0 0 0 0 0 0 6.5913 4.7287 -0.9502 H 0 0 0 0 0 0 7.7652 5.7070 -0.0773 H 0 0 0 0 0 0 6.6145 4.7114 0.8069 H 0 0 0 0 0 0 5.2655 8.2358 -1.3359 H 0 0 0 0 0 0 6.9502 7.7561 -1.3794 H 0 0 0 0 0 0 5.7402 6.7882 -2.2145 H 0 0 0 0 0 0 1.2760 6.0100 0.0116 H 0 0 0 0 0 0 0.3285 4.0264 0.0047 H 0 0 0 0 0 0 -0.8101 1.9379 -0.0007 H 0 0 0 0 0 0 1.2228 -1.8409 -0.0647 H 0 0 0 0 0 0 3.4179 -0.6716 -0.0823 H 0 0 0 0 0 0 3.7443 2.8364 -0.0522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC03526474 > -1.98441 > 0.000164367 > 1 > ZINC03526474-1719 $$$$ ZINC03532440 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5587 11.8495 0.9606 C 0 0 0 0 0 0 0.2115 10.5226 0.9512 C 0 0 0 0 0 0 1.1669 10.4442 2.1542 C 0 0 0 0 0 0 -0.7235 9.4025 0.9383 N 0 0 0 0 0 0 -0.4802 8.0681 0.6622 C 0 0 0 0 0 0 -1.3852 7.2193 1.0252 N 0 0 0 0 0 0 -1.1673 5.8925 0.7523 N 0 0 0 0 0 0 -0.0725 5.3202 0.0884 C 0 0 0 0 0 0 0.9751 6.0466 -0.3365 C 0 0 0 0 0 0 1.1124 7.7954 -0.1957 S 0 0 0 0 0 0 -0.0777 3.8501 -0.0298 C 0 0 0 0 0 0 -1.2574 3.1825 -0.4209 C 0 0 0 0 0 0 -1.2639 1.7808 -0.5472 C 0 0 0 0 0 0 -0.0945 1.0404 -0.2869 C 0 0 0 0 0 0 1.0989 1.6988 0.1019 C 0 0 0 0 0 0 1.0931 3.1027 0.2240 C 0 0 0 0 0 0 2.2865 1.0555 0.3743 O 0 0 0 0 0 0 2.3216 -0.3600 0.2683 C 0 0 0 0 0 0 -1.1706 11.9570 1.8570 H 0 0 0 0 0 0 0.1261 12.6979 0.9267 H 0 0 0 0 0 0 -1.2153 11.9307 0.0932 H 0 0 0 0 0 0 0.8005 10.4984 0.0333 H 0 0 0 0 0 0 0.6236 10.4713 3.0994 H 0 0 0 0 0 0 1.7580 9.5281 2.1420 H 0 0 0 0 0 0 1.8687 11.2787 2.1520 H 0 0 0 0 0 0 -1.6199 9.6062 1.3509 H 0 0 0 0 0 0 -1.8837 5.2690 1.1099 H 0 0 0 0 0 0 1.8133 5.5683 -0.8195 H 0 0 0 0 0 0 -2.1546 3.7443 -0.6382 H 0 0 0 0 0 0 -2.1677 1.2721 -0.8493 H 0 0 0 0 0 0 -0.1388 -0.0323 -0.3953 H 0 0 0 0 0 0 1.9998 3.6033 0.5297 H 0 0 0 0 0 0 2.0990 -0.6893 -0.7475 H 0 0 0 0 0 0 3.3217 -0.7145 0.5175 H 0 0 0 0 0 0 1.6233 -0.8292 0.9627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03532440 > 5.39589 > 5.56298e-05 > 1 > ZINC03532440-1720 $$$$ ZINC03532447 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -9.9149 -3.3287 4.2420 C 0 0 0 0 0 0 -9.9582 -2.1147 3.3081 C 0 0 0 0 0 0 -8.5686 -1.6455 2.9233 C 0 0 0 0 0 0 -7.9336 -2.1740 1.7806 C 0 0 0 0 0 0 -6.6407 -1.7424 1.4254 C 0 0 0 0 0 0 -5.9742 -0.7751 2.2091 C 0 0 0 0 0 0 -6.6090 -0.2526 3.3568 C 0 0 0 0 0 0 -7.9012 -0.6860 3.7121 C 0 0 0 0 0 0 -4.6163 -0.3227 1.8533 C 0 0 0 0 0 0 -3.6895 -1.1898 1.4116 C 0 0 0 0 0 0 -2.0607 -0.7541 0.9068 S 0 0 0 0 0 0 -2.2284 1.0476 1.1754 C 0 0 0 0 0 0 -3.2384 1.7372 1.5940 N 0 0 0 0 0 0 -4.3902 1.0604 1.9076 N 0 0 0 0 0 0 -1.0734 1.7407 0.8668 N 0 0 0 0 0 0 0.2134 1.1856 0.4781 C 0 0 0 0 0 0 0.4867 0.8619 -0.9703 C 0 0 0 0 0 0 1.1783 2.0360 -0.3103 C 0 0 0 0 0 0 -9.4075 -4.1700 3.7690 H 0 0 0 0 0 0 -9.3836 -3.0951 5.1651 H 0 0 0 0 0 0 -10.9211 -3.6524 4.5085 H 0 0 0 0 0 0 -10.4952 -1.2950 3.7873 H 0 0 0 0 0 0 -10.5188 -2.3592 2.4049 H 0 0 0 0 0 0 -8.4355 -2.9124 1.1722 H 0 0 0 0 0 0 -6.1696 -2.1478 0.5420 H 0 0 0 0 0 0 -6.1003 0.4718 3.9763 H 0 0 0 0 0 0 -8.3751 -0.2833 4.5956 H 0 0 0 0 0 0 -3.9094 -2.2450 1.3583 H 0 0 0 0 0 0 -5.1650 1.6557 2.1821 H 0 0 0 0 0 0 -1.0874 2.7389 1.0028 H 0 0 0 0 0 0 0.6259 0.5292 1.2434 H 0 0 0 0 0 0 1.0879 -0.0201 -1.1830 H 0 0 0 0 0 0 -0.2963 1.0779 -1.6950 H 0 0 0 0 0 0 0.8629 3.0325 -0.6137 H 0 0 0 0 0 0 2.2396 1.9292 -0.0934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03532447 > 10.9431 > 4.60555e-05 > 1 > ZINC03532447-1721 $$$$ ZINC03546588 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.9111 2.3402 -0.2765 C 0 0 0 0 0 0 3.4198 2.3945 -0.1807 C 0 0 0 0 0 0 2.5095 1.3772 -0.2176 C 0 0 0 0 0 0 1.2230 1.9560 -0.0712 C 0 0 0 0 0 0 1.3552 3.3146 0.0698 C 0 0 0 0 0 0 2.7203 3.5910 -0.0284 N 0 0 0 0 0 0 3.3300 4.9171 0.0375 C 0 0 0 0 0 0 3.6494 5.3461 1.4350 C 0 0 0 0 0 0 3.4353 4.7971 2.6702 C 0 0 0 0 0 0 3.9814 5.7070 3.6172 C 0 0 0 0 0 0 4.4894 6.7456 2.8900 C 0 0 0 0 0 0 4.2950 6.5403 1.5585 O 0 0 0 0 0 0 0.3353 4.3970 0.2854 C 0 0 0 0 0 0 -0.0117 1.1558 -0.0773 C 0 0 0 0 0 0 -1.1810 1.6831 -0.0150 N 0 0 0 0 0 0 -2.2424 0.8374 -0.0302 N 0 0 0 0 0 0 -3.5675 1.2417 0.0409 C 0 0 0 0 0 0 -4.5282 0.4763 0.0268 O 0 0 0 0 0 0 -3.6651 2.5811 0.1282 O 0 0 0 0 0 0 -4.9484 3.1734 0.2094 C 0 0 0 0 0 0 5.3774 2.8735 0.5527 H 0 0 0 0 0 0 5.2648 1.3095 -0.2456 H 0 0 0 0 0 0 5.2593 2.7825 -1.2099 H 0 0 0 0 0 0 2.7458 0.3297 -0.3375 H 0 0 0 0 0 0 4.2370 4.9249 -0.5659 H 0 0 0 0 0 0 2.6652 5.6404 -0.4338 H 0 0 0 0 0 0 2.9429 3.8532 2.8590 H 0 0 0 0 0 0 3.9996 5.6136 4.6935 H 0 0 0 0 0 0 4.9961 7.6651 3.1468 H 0 0 0 0 0 0 -0.4898 4.0442 0.9034 H 0 0 0 0 0 0 0.7513 5.2611 0.8016 H 0 0 0 0 0 0 -0.0800 4.7308 -0.6654 H 0 0 0 0 0 0 0.0980 0.0722 -0.1431 H 0 0 0 0 0 0 -2.0664 -0.1530 -0.0963 H 0 0 0 0 0 0 -5.5423 2.9329 -0.6733 H 0 0 0 0 0 0 -5.4816 2.8223 1.0937 H 0 0 0 0 0 0 -4.8544 4.2571 0.2740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03546588 > 4.2165 > 0.000112877 > 1 > ZINC03546588-1722 $$$$ ZINC03546810 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0039 1.6405 -0.1210 C 0 0 0 0 0 0 0.0089 0.2965 -0.0471 C 0 0 0 0 0 0 -1.1783 -0.5097 -0.0016 C 0 0 0 0 0 0 -2.5128 -0.2043 -0.0188 C 0 0 0 0 0 0 -3.2186 -1.4378 0.0511 C 0 0 0 0 0 0 -2.2651 -2.4131 0.1064 C 0 0 0 0 0 0 -1.0199 -1.8664 0.0753 O 0 0 0 0 0 0 1.1773 -0.4488 -0.0068 N 0 0 0 0 0 0 2.4535 0.1045 -0.0291 N 0 0 0 0 0 0 3.5385 -0.6754 0.0522 C 0 0 0 0 0 0 3.4532 -1.9014 0.1336 O 0 0 0 0 0 0 4.8617 -0.0174 0.0049 C 0 0 0 0 0 0 6.1108 -0.5688 -0.1227 C 0 0 0 0 0 0 7.1610 0.3982 -0.1152 C 0 0 0 0 0 0 6.6917 1.6799 0.0203 C 0 0 0 0 0 0 4.9550 1.7249 0.1573 S 0 0 0 0 0 0 7.5373 2.9100 0.0569 C 0 0 0 0 0 0 9.0193 2.5725 0.3053 C 0 0 0 0 0 0 9.4723 1.3489 -0.5181 C 0 0 0 0 0 0 8.6288 0.0911 -0.2166 C 0 0 0 0 0 0 0.9086 2.2264 -0.1537 H 0 0 0 0 0 0 -0.9275 2.1866 -0.1504 H 0 0 0 0 0 0 -2.9306 0.7897 -0.0750 H 0 0 0 0 0 0 -4.2877 -1.5922 0.0600 H 0 0 0 0 0 0 -2.2939 -3.4916 0.1676 H 0 0 0 0 0 0 1.1324 -1.4625 0.0611 H 0 0 0 0 0 0 2.5055 1.1074 -0.1109 H 0 0 0 0 0 0 6.2931 -1.6298 -0.2154 H 0 0 0 0 0 0 7.1753 3.5966 0.8229 H 0 0 0 0 0 0 7.4391 3.4307 -0.8962 H 0 0 0 0 0 0 9.1588 2.3460 1.3633 H 0 0 0 0 0 0 9.6448 3.4398 0.0917 H 0 0 0 0 0 0 10.5295 1.1400 -0.3520 H 0 0 0 0 0 0 9.3720 1.5937 -1.5765 H 0 0 0 0 0 0 8.9658 -0.3438 0.7249 H 0 0 0 0 0 0 8.8109 -0.6659 -0.9803 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03546810 > 1.27459 > 8.27393e-05 > 1 > ZINC03546810-1723 $$$$ ZINC03546824 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.7193 12.3679 -5.0477 C 0 0 0 0 0 0 -3.2677 11.4784 -4.0270 C 0 0 0 0 0 0 -3.2562 10.2144 -4.5503 C 0 0 0 0 0 0 -3.6875 10.3138 -5.8572 N 0 0 0 0 0 0 -3.7813 9.5363 -6.4949 H 0 0 0 0 0 0 -3.9731 11.6276 -6.1703 C 0 0 0 0 0 0 -2.8966 8.9362 -3.9897 C 0 0 0 0 0 0 -2.4930 8.8144 -2.7773 N 0 0 0 0 0 0 -2.1799 7.5671 -2.3499 N 0 0 0 0 0 0 -1.7414 7.2787 -1.1142 C 0 0 0 0 0 0 -1.6088 8.1241 -0.2302 O 0 0 0 0 0 0 -1.4569 5.8573 -0.8197 C 0 0 0 0 0 0 -1.2435 5.2388 0.3854 C 0 0 0 0 0 0 -0.9803 3.8407 0.2670 C 0 0 0 0 0 0 -0.9943 3.4137 -1.0364 C 0 0 0 0 0 0 -1.3132 4.7203 -2.1445 S 0 0 0 0 0 0 -0.7597 2.0097 -1.4875 C 0 0 0 0 0 0 -0.1267 1.1543 -0.3741 C 0 0 0 0 0 0 -0.7820 1.4248 0.9963 C 0 0 0 0 0 0 -0.6898 2.9095 1.4104 C 0 0 0 0 0 0 -3.8438 13.4384 -4.9641 H 0 0 0 0 0 0 -2.9807 11.7324 -3.0157 H 0 0 0 0 0 0 -4.3268 11.9147 -7.1510 H 0 0 0 0 0 0 -2.9820 8.0671 -4.6438 H 0 0 0 0 0 0 -2.2842 6.8215 -3.0190 H 0 0 0 0 0 0 -1.2653 5.7524 1.3360 H 0 0 0 0 0 0 -0.1269 1.9972 -2.3756 H 0 0 0 0 0 0 -1.7144 1.5724 -1.7818 H 0 0 0 0 0 0 -0.1842 0.0964 -0.6321 H 0 0 0 0 0 0 0.9347 1.3958 -0.3015 H 0 0 0 0 0 0 -1.8338 1.1423 0.9336 H 0 0 0 0 0 0 -0.3415 0.7925 1.7678 H 0 0 0 0 0 0 0.3143 3.1110 1.7852 H 0 0 0 0 0 0 -1.3664 3.1020 2.2438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03546824 > 22.0321 > 0.000123262 > 1 > ZINC03546824-1724 $$$$ ZINC03547621 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.0039 2.7363 0.9249 C 0 0 0 0 0 0 1.4044 1.6881 -0.0358 C 0 0 0 0 0 0 2.2708 0.4198 0.0718 C 0 0 0 0 0 0 1.4711 2.1666 -1.5013 C 0 0 0 0 0 0 0.0430 1.3076 0.3525 N 0 0 0 0 0 0 -1.1671 1.9802 0.4593 C 0 0 0 0 0 0 -2.1731 1.2663 0.8481 N 0 0 0 0 0 0 -3.3949 1.8782 0.9674 N 0 0 0 0 0 0 -3.7171 3.2141 0.6912 C 0 0 0 0 0 0 -2.7961 4.1130 0.3068 C 0 0 0 0 0 0 -1.0962 3.7562 0.0290 S 0 0 0 0 0 0 -5.1131 3.6150 0.9473 C 0 0 0 0 0 0 -6.1705 2.7853 0.5186 C 0 0 0 0 0 0 -7.5046 3.1695 0.7494 C 0 0 0 0 0 0 -7.7892 4.3828 1.4056 C 0 0 0 0 0 0 -6.7366 5.2282 1.8370 C 0 0 0 0 0 0 -5.4050 4.8330 1.5992 C 0 0 0 0 0 0 -6.9226 6.4305 2.4837 O 0 0 0 0 0 0 -8.2531 6.8521 2.7452 C 0 0 0 0 0 0 1.9330 2.4117 1.9638 H 0 0 0 0 0 0 3.0594 2.9079 0.7101 H 0 0 0 0 0 0 1.5163 3.7064 0.8534 H 0 0 0 0 0 0 1.9124 -0.3712 -0.5888 H 0 0 0 0 0 0 3.3076 0.6202 -0.2030 H 0 0 0 0 0 0 2.2807 0.0226 1.0881 H 0 0 0 0 0 0 0.9632 3.1154 -1.6620 H 0 0 0 0 0 0 2.5037 2.3145 -1.8197 H 0 0 0 0 0 0 1.0237 1.4386 -2.1792 H 0 0 0 0 0 0 -0.0230 0.3326 0.5978 H 0 0 0 0 0 0 -4.1299 1.2783 1.3276 H 0 0 0 0 0 0 -3.0739 5.1407 0.1293 H 0 0 0 0 0 0 -5.9613 1.8606 -0.0000 H 0 0 0 0 0 0 -8.3126 2.5338 0.4180 H 0 0 0 0 0 0 -8.8243 4.6433 1.5636 H 0 0 0 0 0 0 -4.6029 5.4726 1.9367 H 0 0 0 0 0 0 -8.7765 6.1436 3.3887 H 0 0 0 0 0 0 -8.2312 7.8117 3.2615 H 0 0 0 0 0 0 -8.8170 6.9878 1.8214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03547621 > 6.88198 > 9.97684e-05 > 1 > ZINC03547621-1725 $$$$ ZINC03547661 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.5008 10.3575 -1.3267 C 0 0 0 0 0 0 -2.2454 10.1982 0.0097 C 0 0 0 0 0 0 -3.2131 11.3680 0.2310 C 0 0 0 0 0 0 -2.9941 8.8577 0.0913 C 0 0 0 0 0 0 -2.0858 7.7297 0.0345 N 0 0 0 0 0 0 -2.2860 6.3655 0.0857 C 0 0 0 0 0 0 -1.2995 5.4799 -0.0008 N 0 0 0 0 0 0 -1.7443 4.1537 0.0743 C 0 0 0 0 0 0 -3.1106 4.0786 0.2156 C 0 0 0 0 0 0 -3.8737 5.6447 0.2658 S 0 0 0 0 0 0 -0.8048 3.0299 -0.0089 C 0 0 0 0 0 0 -1.1026 1.6947 -0.1287 C 0 0 0 0 0 0 0.0706 0.9616 -0.1706 N 0 0 0 0 0 0 0.1039 -0.0429 -0.2602 H 0 0 0 0 0 0 1.1640 1.7942 -0.0741 C 0 0 0 0 0 0 0.6411 3.1192 0.0326 C 0 0 0 0 0 0 1.5924 4.1639 0.1513 C 0 0 0 0 0 0 2.9791 3.9067 0.1596 C 0 0 0 0 0 0 3.4573 2.5881 0.0496 C 0 0 0 0 0 0 2.5442 1.5250 -0.0675 C 0 0 0 0 0 0 -0.9810 11.3146 -1.3759 H 0 0 0 0 0 0 -0.7530 9.5773 -1.4688 H 0 0 0 0 0 0 -2.1897 10.3099 -2.1707 H 0 0 0 0 0 0 -1.5097 10.2302 0.8155 H 0 0 0 0 0 0 -3.7146 11.2861 1.1959 H 0 0 0 0 0 0 -2.6875 12.3232 0.2164 H 0 0 0 0 0 0 -3.9822 11.3993 -0.5415 H 0 0 0 0 0 0 -3.7192 8.7741 -0.7198 H 0 0 0 0 0 0 -3.5564 8.7977 1.0245 H 0 0 0 0 0 0 -1.1164 7.9762 -0.0926 H 0 0 0 0 0 0 -3.7172 3.1922 0.2976 H 0 0 0 0 0 0 -2.0674 1.2127 -0.1921 H 0 0 0 0 0 0 1.2444 5.1818 0.2369 H 0 0 0 0 0 0 3.6770 4.7274 0.2507 H 0 0 0 0 0 0 4.5210 2.3950 0.0561 H 0 0 0 0 0 0 2.9048 0.5115 -0.1508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03547661 > -14.8466 > 9.39679e-05 > 1 > ZINC03547661-1726 $$$$ ZINC03549771 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.5628 1.6526 -5.9506 C 0 0 0 0 0 0 -3.2800 2.1542 -7.0558 C 0 0 0 0 0 0 -2.6388 2.3659 -8.2987 C 0 0 0 0 0 0 -1.2634 2.0585 -8.4134 C 0 0 0 0 0 0 -0.5451 1.5565 -7.3097 C 0 0 0 0 0 0 -1.1839 1.3616 -6.0666 C 0 0 0 0 0 0 -0.4040 0.8095 -4.9073 C 0 0 0 0 0 0 0.5421 0.0454 -5.0813 O 0 0 0 0 0 0 -0.7672 1.2590 -3.7017 N 0 0 0 0 0 0 -0.1098 0.8790 -2.4595 C 0 0 0 0 0 0 -0.7596 1.5675 -1.2437 C 0 0 0 0 0 0 -0.1071 1.0893 0.0687 C 0 0 0 0 0 0 -0.7436 1.7559 1.2993 C 0 0 0 0 0 0 -0.6807 3.2870 1.1957 C 0 0 0 0 0 0 -1.3334 3.7785 -0.1049 C 0 0 0 0 0 0 -0.6997 3.1094 -1.3360 C 0 0 0 0 0 0 -3.3927 2.8924 -9.4554 N 0 3 0 0 0 0 -2.7928 3.0563 -10.5131 O 0 0 0 0 0 0 -4.5840 3.1447 -9.3031 O 0 5 0 0 0 0 -3.0858 1.4814 -5.0208 H 0 0 0 0 0 0 -4.3334 2.3716 -6.9503 H 0 0 0 0 0 0 -0.7533 2.2038 -9.3552 H 0 0 0 0 0 0 0.5048 1.3182 -7.4164 H 0 0 0 0 0 0 -1.5180 1.9277 -3.6569 H 0 0 0 0 0 0 0.9498 1.1354 -2.5204 H 0 0 0 0 0 0 -0.1625 -0.2061 -2.3508 H 0 0 0 0 0 0 -1.8097 1.2709 -1.2139 H 0 0 0 0 0 0 -0.1960 0.0056 0.1572 H 0 0 0 0 0 0 0.9619 1.3076 0.0510 H 0 0 0 0 0 0 -1.7824 1.4365 1.3942 H 0 0 0 0 0 0 -0.2363 1.4240 2.2060 H 0 0 0 0 0 0 0.3592 3.6150 1.2315 H 0 0 0 0 0 0 -1.1757 3.7397 2.0559 H 0 0 0 0 0 0 -1.2381 4.8625 -0.1805 H 0 0 0 0 0 0 -2.4030 3.5652 -0.0807 H 0 0 0 0 0 0 0.3390 3.4307 -1.4289 H 0 0 0 0 0 0 -1.2089 3.4642 -2.2320 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 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 > ZINC03549771 > 14.1774 > 0.000100057 > 1 > ZINC03549771-1727 $$$$ ZINC03558988 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.5920 -2.7923 0.0540 C 0 0 0 0 0 0 -6.1386 -2.3440 0.0256 C 0 0 0 0 0 0 -5.7562 -1.2743 0.8638 C 0 0 0 0 0 0 -4.4327 -0.7974 0.8628 C 0 0 0 0 0 0 -3.4696 -1.3786 0.0095 C 0 0 0 0 0 0 -3.8476 -2.4605 -0.8132 C 0 0 0 0 0 0 -5.1702 -2.9591 -0.8185 C 0 0 0 0 0 0 -5.4911 -4.0963 -1.7079 N 0 3 0 0 0 0 -4.9416 -4.1303 -2.8042 O 0 0 0 0 0 0 -6.2670 -4.9586 -1.3092 O 0 5 0 0 0 0 -2.0476 -0.8981 -0.0010 C 0 0 0 0 0 0 -1.1277 -1.6877 -0.2013 O 0 0 0 0 0 0 -1.9092 0.4314 0.1327 N 0 0 0 0 0 0 -0.7262 1.2195 0.1791 C 0 0 0 0 0 0 0.5409 0.6800 0.5129 C 0 0 0 0 0 0 1.6780 1.5077 0.5673 C 0 0 0 0 0 0 1.5624 2.8817 0.2981 C 0 0 0 0 0 0 0.3078 3.4296 -0.0230 C 0 0 0 0 0 0 -0.8391 2.6087 -0.0815 C 0 0 0 0 0 0 -2.1782 3.2357 -0.4344 C 0 0 0 0 0 0 2.6550 3.6781 0.3525 F 0 0 0 0 0 0 -7.6860 -3.7459 0.5748 H 0 0 0 0 0 0 -8.2246 -2.0679 0.5677 H 0 0 0 0 0 0 -7.9840 -2.9101 -0.9568 H 0 0 0 0 0 0 -6.4811 -0.8132 1.5201 H 0 0 0 0 0 0 -4.1648 0.0075 1.5328 H 0 0 0 0 0 0 -3.1069 -2.9242 -1.4512 H 0 0 0 0 0 0 -2.7766 0.9401 0.1494 H 0 0 0 0 0 0 0.6671 -0.3684 0.7389 H 0 0 0 0 0 0 2.6415 1.0900 0.8185 H 0 0 0 0 0 0 0.2389 4.4883 -0.2242 H 0 0 0 0 0 0 -2.6076 2.7527 -1.3130 H 0 0 0 0 0 0 -2.8772 3.1402 0.3968 H 0 0 0 0 0 0 -2.0727 4.2974 -0.6601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03558988 > 19.7004 > 9.20149e-05 > 1 > ZINC03558988-1728 $$$$ ZINC03559027 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.4299 -4.0990 -1.7084 C 0 0 0 0 0 0 -5.1117 -2.9716 -0.7380 C 0 0 0 0 0 0 -3.8201 -2.4011 -0.7867 C 0 0 0 0 0 0 -3.4610 -1.3294 0.0569 C 0 0 0 0 0 0 -4.4079 -0.8403 0.9830 C 0 0 0 0 0 0 -5.6961 -1.4054 1.0411 C 0 0 0 0 0 0 -6.0680 -2.4739 0.1931 C 0 0 0 0 0 0 -7.4362 -3.0243 0.3124 N 0 3 0 0 0 0 -8.3376 -2.2403 0.5932 O 0 0 0 0 0 0 -7.6088 -4.2287 0.1592 O 0 5 0 0 0 0 -2.0737 -0.7560 -0.0148 C 0 0 0 0 0 0 -1.1187 -1.4727 -0.3066 O 0 0 0 0 0 0 -2.0118 0.5730 0.1716 N 0 0 0 0 0 0 -0.8807 1.4351 0.1856 C 0 0 0 0 0 0 0.4362 0.9670 0.4193 C 0 0 0 0 0 0 1.5196 1.8652 0.4454 C 0 0 0 0 0 0 1.3005 3.2387 0.2475 C 0 0 0 0 0 0 -0.0038 3.7154 0.0264 C 0 0 0 0 0 0 -1.0976 2.8236 -0.0028 C 0 0 0 0 0 0 -2.4932 3.3751 -0.2463 C 0 0 0 0 0 0 2.3416 4.1026 0.2744 F 0 0 0 0 0 0 -5.4802 -5.0524 -1.1812 H 0 0 0 0 0 0 -6.3841 -3.9275 -2.2076 H 0 0 0 0 0 0 -4.6672 -4.1873 -2.4826 H 0 0 0 0 0 0 -3.0871 -2.7837 -1.4848 H 0 0 0 0 0 0 -4.1534 -0.0436 1.6673 H 0 0 0 0 0 0 -6.4108 -1.0244 1.7570 H 0 0 0 0 0 0 -2.9071 1.0220 0.2622 H 0 0 0 0 0 0 0.6424 -0.0793 0.5888 H 0 0 0 0 0 0 2.5213 1.5020 0.6203 H 0 0 0 0 0 0 -0.1522 4.7750 -0.1206 H 0 0 0 0 0 0 -2.9448 2.9027 -1.1194 H 0 0 0 0 0 0 -3.1318 3.1982 0.6194 H 0 0 0 0 0 0 -2.4695 4.4501 -0.4280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03559027 > 23.8916 > 7.06555e-05 > 1 > ZINC03559027-1729 $$$$ ZINC03566417 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.0933 2.1071 -1.4351 C 0 0 0 0 0 0 -4.1850 3.2487 -0.4359 C 0 0 0 0 0 0 -5.3656 4.0203 -0.3856 C 0 0 0 0 0 0 -5.4822 5.0848 0.5269 C 0 0 0 0 0 0 -4.4204 5.3818 1.3980 C 0 0 0 0 0 0 -3.2394 4.6182 1.3547 C 0 0 0 0 0 0 -3.1049 3.5504 0.4322 C 0 0 0 0 0 0 -1.9420 2.7320 0.3622 N 0 0 0 0 0 0 -0.6912 2.9850 0.7811 C 0 0 0 0 0 0 -0.3143 4.0423 1.2809 O 0 0 0 0 0 0 0.2746 1.8566 0.5315 C 0 0 0 0 0 0 -0.1013 0.5555 0.9385 C 0 0 0 0 0 0 0.7651 -0.5344 0.7608 C 0 0 0 0 0 0 2.0317 -0.3277 0.1926 C 0 0 0 0 0 0 2.4484 0.9606 -0.2061 C 0 0 0 0 0 0 1.5570 2.0655 -0.0620 C 0 0 0 0 0 0 1.9696 3.4521 -0.5646 C 0 0 0 0 0 0 3.8101 1.1010 -0.7602 N 0 3 0 0 0 0 4.1726 0.2677 -1.5845 O 0 0 0 0 0 0 4.5207 2.0112 -0.3468 O 0 5 0 0 0 0 -4.5393 6.3992 2.2829 F 0 0 0 0 0 0 -3.9894 1.1528 -0.9181 H 0 0 0 0 0 0 -4.9860 2.0520 -2.0589 H 0 0 0 0 0 0 -3.2368 2.2444 -2.0961 H 0 0 0 0 0 0 -6.1919 3.8021 -1.0466 H 0 0 0 0 0 0 -6.3860 5.6749 0.5656 H 0 0 0 0 0 0 -2.4531 4.8706 2.0498 H 0 0 0 0 0 0 -2.0469 1.8573 -0.1237 H 0 0 0 0 0 0 -1.0586 0.3866 1.4124 H 0 0 0 0 0 0 0.4684 -1.5243 1.0777 H 0 0 0 0 0 0 2.7061 -1.1639 0.0726 H 0 0 0 0 0 0 2.4436 4.0167 0.2393 H 0 0 0 0 0 0 2.6661 3.3982 -1.4007 H 0 0 0 0 0 0 1.1221 4.0307 -0.9311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03566417 > 31.434 > 0.000148101 > 1 > ZINC03566417-1730 $$$$ ZINC03569979 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3870 4.2914 -0.0073 C 0 0 0 0 0 0 -1.2412 3.3006 -0.0354 C 0 0 0 0 0 0 -1.4764 1.9591 -0.3993 C 0 0 0 0 0 0 -0.4160 1.0328 -0.4245 C 0 0 0 0 0 0 0.8934 1.4464 -0.0836 C 0 0 0 0 0 0 1.1246 2.7877 0.2844 C 0 0 0 0 0 0 0.0622 3.7130 0.3090 C 0 0 0 0 0 0 2.3919 3.1825 0.6167 O 0 0 0 0 0 0 2.0343 0.6069 -0.0703 N 0 0 0 0 0 0 2.1801 -0.6790 -0.4236 C 0 0 0 0 0 0 1.2767 -1.4067 -0.8321 O 0 0 0 0 0 0 3.5867 -1.1905 -0.2858 C 0 0 0 0 0 0 4.6413 -0.4445 -0.8609 C 0 0 0 0 0 0 5.9681 -0.8983 -0.7797 C 0 0 0 0 0 0 6.2548 -2.1060 -0.1233 C 0 0 0 0 0 0 5.2147 -2.8598 0.4511 C 0 0 0 0 0 0 3.8689 -2.4155 0.3772 C 0 0 0 0 0 0 2.8243 -3.1099 0.9528 O 0 0 0 0 0 0 3.0622 -4.4204 1.4445 C 0 0 0 0 0 0 7.2410 0.0260 -1.4854 Cl 0 0 0 0 0 0 -3.1550 4.0195 -0.7323 H 0 0 0 0 0 0 -2.8428 4.3120 0.9829 H 0 0 0 0 0 0 -2.0406 5.2969 -0.2481 H 0 0 0 0 0 0 -2.4720 1.6297 -0.6606 H 0 0 0 0 0 0 -0.6345 0.0138 -0.7049 H 0 0 0 0 0 0 0.2385 4.7403 0.5913 H 0 0 0 0 0 0 2.4409 4.0967 0.8515 H 0 0 0 0 0 0 2.8637 1.0822 0.2536 H 0 0 0 0 0 0 4.4349 0.4778 -1.3847 H 0 0 0 0 0 0 7.2752 -2.4543 -0.0602 H 0 0 0 0 0 0 5.4802 -3.7776 0.9521 H 0 0 0 0 0 0 3.4812 -5.0678 0.6730 H 0 0 0 0 0 0 3.7269 -4.4066 2.3090 H 0 0 0 0 0 0 2.1170 -4.8591 1.7640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03569979 > -4.62545 > 0.00011023 > 1 > ZINC03569979-1731 $$$$ ZINC03572257 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4562 9.1747 -1.9914 C 0 0 0 0 0 0 -3.0807 9.9740 -3.0863 C 0 0 0 0 0 0 -2.5210 9.3761 -4.2309 C 0 0 0 0 0 0 -2.3325 7.9808 -4.2920 C 0 0 0 0 0 0 -2.7078 7.1700 -3.1911 C 0 0 0 0 0 0 -3.2715 7.7795 -2.0450 C 0 0 0 0 0 0 -2.5480 5.6795 -3.2267 C 0 0 0 0 0 0 -2.9659 4.9944 -4.1596 O 0 0 0 0 0 0 -1.9253 5.1465 -2.1687 N 0 0 0 0 0 0 -1.7197 3.7732 -2.0891 N 0 0 0 0 0 0 -1.1588 3.1477 -0.9879 C 0 0 0 0 0 0 -0.7372 3.7878 0.1228 C 0 0 0 0 0 0 -0.1139 3.0912 1.3205 C 0 0 0 0 0 0 -0.2911 1.5638 1.2777 C 0 0 0 0 0 0 -0.0548 1.0177 -0.1360 C 0 0 0 0 0 0 -1.0431 1.6382 -1.1379 C 0 0 0 0 0 0 -1.4708 7.2144 -5.9555 Br 0 0 0 0 0 0 -3.8934 9.6311 -1.1142 H 0 0 0 0 0 0 -3.2227 11.0447 -3.0508 H 0 0 0 0 0 0 -2.2279 9.9882 -5.0714 H 0 0 0 0 0 0 -3.5839 7.1743 -1.2055 H 0 0 0 0 0 0 -1.5526 5.7029 -1.4162 H 0 0 0 0 0 0 -2.0307 3.2461 -2.9003 H 0 0 0 0 0 0 -0.8073 4.8613 0.2050 H 0 0 0 0 0 0 0.9469 3.3434 1.3377 H 0 0 0 0 0 0 -0.5487 3.4899 2.2375 H 0 0 0 0 0 0 -1.3022 1.3051 1.5959 H 0 0 0 0 0 0 0.3857 1.0887 1.9888 H 0 0 0 0 0 0 -0.1495 -0.0688 -0.1439 H 0 0 0 0 0 0 0.9675 1.2411 -0.4445 H 0 0 0 0 0 0 -0.7549 1.3768 -2.1572 H 0 0 0 0 0 0 -2.0335 1.2119 -0.9721 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC03572257 > 11.9997 > 7.33696e-05 > 1 > ZINC03572257-1732 $$$$ ZINC03572281 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.5271 -1.1141 1.3880 C 0 0 0 0 0 0 -4.7550 -0.6851 0.8524 C 0 0 0 0 0 0 -4.8366 0.5562 0.1940 C 0 0 0 0 0 0 -3.6978 1.3763 0.0655 C 0 0 0 0 0 0 -2.4570 0.9487 0.6021 C 0 0 0 0 0 0 -2.3847 -0.3000 1.2641 C 0 0 0 0 0 0 -1.2285 1.8036 0.5098 C 0 0 0 0 0 0 -1.2228 2.9860 0.8509 O 0 0 0 0 0 0 -0.1371 1.1878 0.0369 N 0 0 0 0 0 0 1.0596 1.8810 -0.0980 N 0 0 0 0 0 0 2.2708 1.2357 -0.2656 C 0 0 0 0 0 0 3.4793 1.8265 -0.2863 C 0 0 0 0 0 0 3.7002 3.3231 -0.1099 C 0 0 0 0 0 0 4.7117 3.6021 1.0144 C 0 0 0 0 0 0 6.0250 2.8317 0.7979 C 0 0 0 0 0 0 5.7662 1.3234 0.6469 C 0 0 0 0 0 0 4.7607 1.0339 -0.4801 C 0 0 0 0 0 0 -3.8965 3.1195 -0.9441 Br 0 0 0 0 0 0 -3.4638 -2.0638 1.9009 H 0 0 0 0 0 0 -5.6349 -1.3052 0.9472 H 0 0 0 0 0 0 -5.7775 0.8861 -0.2218 H 0 0 0 0 0 0 -1.4520 -0.6315 1.6986 H 0 0 0 0 0 0 -0.1471 0.2300 -0.2783 H 0 0 0 0 0 0 1.0157 2.8685 0.1376 H 0 0 0 0 0 0 2.1827 0.1666 -0.4001 H 0 0 0 0 0 0 4.0777 3.7234 -1.0516 H 0 0 0 0 0 0 2.7673 3.8475 0.0948 H 0 0 0 0 0 0 4.2757 3.3157 1.9726 H 0 0 0 0 0 0 4.9132 4.6721 1.0760 H 0 0 0 0 0 0 6.7040 3.0116 1.6323 H 0 0 0 0 0 0 6.5273 3.2083 -0.0943 H 0 0 0 0 0 0 5.3817 0.9251 1.5869 H 0 0 0 0 0 0 6.7039 0.8018 0.4522 H 0 0 0 0 0 0 4.5474 -0.0346 -0.5292 H 0 0 0 0 0 0 5.1931 1.3113 -1.4422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03572281 > 23.1329 > 0.000102586 > 1 > ZINC03572281-1733 $$$$ ZINC03572943 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.5838 1.7101 -1.6106 C 0 0 0 0 0 0 5.7383 0.5836 -2.4420 C 0 0 0 0 0 0 4.7130 0.2266 -3.3396 C 0 0 0 0 0 0 3.5350 0.9941 -3.4078 C 0 0 0 0 0 0 3.3778 2.1256 -2.5778 C 0 0 0 0 0 0 4.4057 2.4797 -1.6778 C 0 0 0 0 0 0 2.1021 2.9551 -2.6462 C 0 0 0 0 0 0 0.9404 2.4943 -1.8622 N 0 0 0 0 0 0 0.8542 1.4668 -1.0009 C 0 0 0 0 0 0 1.7438 0.6919 -0.6542 O 0 0 0 0 0 0 -0.5774 1.3808 -0.4789 C 0 0 2 0 0 0 -1.0365 0.4558 -0.8302 H 0 0 0 0 0 0 -1.1389 2.5020 -1.2017 N 0 0 0 0 0 0 -0.2444 3.1136 -1.9764 C 0 0 0 0 0 0 -0.4936 4.0917 -2.6749 O 0 0 0 0 0 0 -0.7265 1.5337 1.0617 C 0 0 0 0 0 0 -0.2451 0.2779 1.8282 C 0 0 0 0 0 0 -0.3969 0.4327 3.3498 C 0 0 0 0 0 0 -1.8453 0.7614 3.7347 C 0 0 0 0 0 0 -2.3317 2.0166 2.9986 C 0 0 0 0 0 0 -2.1819 1.8654 1.4760 C 0 0 0 0 0 0 2.5525 0.6415 -4.2714 F 0 0 0 0 0 0 6.3670 1.9813 -0.9172 H 0 0 0 0 0 0 6.6395 -0.0094 -2.3887 H 0 0 0 0 0 0 4.8233 -0.6385 -3.9759 H 0 0 0 0 0 0 4.2909 3.3373 -1.0314 H 0 0 0 0 0 0 1.8083 3.0237 -3.6955 H 0 0 0 0 0 0 2.3363 3.9764 -2.3424 H 0 0 0 0 0 0 -2.1009 2.7915 -1.1348 H 0 0 0 0 0 0 -0.0974 2.3682 1.3788 H 0 0 0 0 0 0 -0.8072 -0.5957 1.4951 H 0 0 0 0 0 0 0.8011 0.0655 1.6085 H 0 0 0 0 0 0 0.2668 1.2219 3.7059 H 0 0 0 0 0 0 -0.0789 -0.4834 3.8491 H 0 0 0 0 0 0 -1.9209 0.9075 4.8130 H 0 0 0 0 0 0 -2.4918 -0.0831 3.4917 H 0 0 0 0 0 0 -1.7636 2.8837 3.3389 H 0 0 0 0 0 0 -3.3741 2.2140 3.2522 H 0 0 0 0 0 0 -2.5159 2.7915 1.0078 H 0 0 0 0 0 0 -2.8525 1.0813 1.1216 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 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03572943 > 11_R_13_9_16_12 > 8.26189 > 0.00012993 > 1 > 11_R_13_9_16_12 > 11_R_13_9_16_12 > ZINC03572943-1734 $$$$ ZINC03572944 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.3939 3.6009 -0.2531 C 0 0 0 0 0 0 -9.1970 3.2588 1.0990 C 0 0 0 0 0 0 -8.1411 2.3991 1.4598 C 0 0 0 0 0 0 -7.2832 1.8816 0.4713 C 0 0 0 0 0 0 -7.4771 2.2222 -0.8855 C 0 0 0 0 0 0 -8.5363 3.0834 -1.2439 C 0 0 0 0 0 0 -6.5488 1.6576 -1.9540 C 0 0 0 0 0 0 -5.1478 2.1175 -1.9368 N 0 0 0 0 0 0 -4.1631 1.3624 -2.4367 C 0 0 0 0 0 0 -4.2739 0.2809 -3.0140 O 0 0 0 0 0 0 -2.8334 2.0506 -2.1817 C 0 0 1 0 0 0 -2.3964 2.3232 -3.1432 H 0 0 0 0 0 0 -3.3190 3.2335 -1.5059 N 0 0 0 0 0 0 -4.6479 3.2403 -1.3818 C 0 0 0 0 0 0 -5.2690 4.1593 -0.8579 O 0 0 0 0 0 0 -1.8323 1.2266 -1.3296 C 0 0 0 0 0 0 -0.4764 1.9563 -1.2103 C 0 0 0 0 0 0 0.5540 1.1215 -0.4325 C 0 0 0 0 0 0 0.0271 0.7444 0.9600 C 0 0 0 0 0 0 -1.3206 0.0149 0.8597 C 0 0 0 0 0 0 -2.3506 0.8502 0.0826 C 0 0 0 0 0 0 -6.2672 1.0583 0.8263 F 0 0 0 0 0 0 -10.2007 4.2641 -0.5305 H 0 0 0 0 0 0 -9.8521 3.6577 1.8595 H 0 0 0 0 0 0 -7.9827 2.1360 2.4948 H 0 0 0 0 0 0 -8.6913 3.3564 -2.2774 H 0 0 0 0 0 0 -6.9591 1.8730 -2.9409 H 0 0 0 0 0 0 -6.5798 0.5710 -1.8505 H 0 0 0 0 0 0 -2.7278 3.9678 -1.1524 H 0 0 0 0 0 0 -1.6518 0.2941 -1.8690 H 0 0 0 0 0 0 -0.6114 2.9165 -0.7108 H 0 0 0 0 0 0 -0.0831 2.1791 -2.2030 H 0 0 0 0 0 0 0.7902 0.2154 -0.9923 H 0 0 0 0 0 0 1.4882 1.6764 -0.3380 H 0 0 0 0 0 0 0.7536 0.1153 1.4760 H 0 0 0 0 0 0 -0.0868 1.6440 1.5665 H 0 0 0 0 0 0 -1.6993 -0.2052 1.8586 H 0 0 0 0 0 0 -1.1817 -0.9478 0.3655 H 0 0 0 0 0 0 -2.5824 1.7499 0.6543 H 0 0 0 0 0 0 -3.2809 0.2845 0.0148 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 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03572944 > 11_S_13_9_16_12 > 8.33415 > 6.88649e-05 > 1 > 11_S_13_9_16_12 > 11_S_13_9_16_12 > ZINC03572944-1735 $$$$ ZINC03573684 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0866 3.7303 -0.3271 C 0 0 0 0 0 0 1.0335 2.3234 -0.3900 C 0 0 0 0 0 0 -0.1382 1.6450 -0.0060 C 0 0 0 0 0 0 -1.2545 2.3736 0.4462 C 0 0 0 0 0 0 -1.2032 3.7809 0.5091 C 0 0 0 0 0 0 -0.0341 4.4717 0.1093 C 0 0 0 0 0 0 0.0491 5.9700 0.1850 C 0 0 0 0 0 0 1.1144 6.5442 0.4114 O 0 0 0 0 0 0 -1.0833 6.6349 -0.0765 N 0 0 0 0 0 0 -1.1052 8.0245 -0.0667 N 0 0 0 0 0 0 -2.2850 8.7451 -0.0871 C 0 0 0 0 0 0 -2.3878 10.0820 0.0214 C 0 0 0 0 0 0 -3.7325 10.7866 -0.0188 C 0 0 0 0 0 0 -3.9653 11.6336 1.2448 C 0 0 0 0 0 0 -2.7330 12.4286 1.6321 C 0 0 0 0 0 0 -1.5029 12.1519 1.1661 C 0 0 0 0 0 0 -1.1882 11.0064 0.2160 C 0 0 0 0 0 0 -0.2048 -0.0764 -0.0821 Cl 0 0 0 0 0 0 1.9931 4.2449 -0.6156 H 0 0 0 0 0 0 1.8930 1.7635 -0.7289 H 0 0 0 0 0 0 -2.1478 1.8482 0.7515 H 0 0 0 0 0 0 -2.0638 4.3188 0.8796 H 0 0 0 0 0 0 -1.9406 6.1676 -0.3270 H 0 0 0 0 0 0 -0.2134 8.4726 0.1226 H 0 0 0 0 0 0 -3.1689 8.1369 -0.2197 H 0 0 0 0 0 0 -3.7418 11.4324 -0.8978 H 0 0 0 0 0 0 -4.5455 10.0715 -0.1502 H 0 0 0 0 0 0 -4.7999 12.3168 1.0842 H 0 0 0 0 0 0 -4.2346 10.9935 2.0858 H 0 0 0 0 0 0 -2.8757 13.2447 2.3263 H 0 0 0 0 0 0 -0.6674 12.7645 1.4730 H 0 0 0 0 0 0 -0.3283 10.4592 0.6013 H 0 0 0 0 0 0 -0.9020 11.4258 -0.7489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03573684 > 13.7451 > 6.76499e-05 > 1 > ZINC03573684-1736 $$$$ ZINC03573733 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2941 3.2214 -0.9967 C 0 0 0 0 0 0 -2.4913 3.9584 -1.1009 C 0 0 0 0 0 0 -3.7185 3.3674 -0.7454 C 0 0 0 0 0 0 -3.7502 2.0358 -0.2912 C 0 0 0 0 0 0 -2.5544 1.2974 -0.1871 C 0 0 0 0 0 0 -1.3156 1.8867 -0.5253 C 0 0 0 0 0 0 -0.0543 1.0768 -0.4232 C 0 0 0 0 0 0 -0.0586 -0.1435 -0.5861 O 0 0 0 0 0 0 1.0500 1.7506 -0.0778 N 0 0 0 0 0 0 2.2615 1.0879 0.0800 N 0 0 0 0 0 0 3.4674 1.7611 0.1462 C 0 0 0 0 0 0 4.6848 1.1900 0.1869 C 0 0 0 0 0 0 4.9232 -0.3139 0.1511 C 0 0 0 0 0 0 5.9047 -0.6897 -0.9717 C 0 0 0 0 0 0 7.2119 0.1143 -0.8729 C 0 0 0 0 0 0 6.9347 1.6268 -0.8623 C 0 0 0 0 0 0 5.9591 2.0134 0.2619 C 0 0 0 0 0 0 -5.1808 4.2722 -0.8736 Cl 0 0 0 0 0 0 -0.3664 3.6875 -1.2953 H 0 0 0 0 0 0 -2.4729 4.9769 -1.4605 H 0 0 0 0 0 0 -4.6932 1.5798 -0.0267 H 0 0 0 0 0 0 -2.5869 0.2718 0.1546 H 0 0 0 0 0 0 1.0414 2.7384 0.1232 H 0 0 0 0 0 0 2.2252 0.0814 -0.0525 H 0 0 0 0 0 0 3.3673 2.8371 0.1776 H 0 0 0 0 0 0 5.3351 -0.6149 1.1151 H 0 0 0 0 0 0 3.9928 -0.8674 0.0281 H 0 0 0 0 0 0 5.4359 -0.5041 -1.9392 H 0 0 0 0 0 0 6.1207 -1.7580 -0.9347 H 0 0 0 0 0 0 7.8682 -0.1383 -1.7067 H 0 0 0 0 0 0 7.7466 -0.1665 0.0357 H 0 0 0 0 0 0 6.5162 1.9261 -1.8243 H 0 0 0 0 0 0 7.8698 2.1765 -0.7491 H 0 0 0 0 0 0 5.7312 3.0789 0.2127 H 0 0 0 0 0 0 6.4245 1.8375 1.2325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03573733 > 17.8784 > 8.38738e-05 > 1 > ZINC03573733-1737 $$$$ ZINC03574645 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.9462 7.3618 1.2878 C 0 0 0 0 0 0 5.7304 6.5475 -0.0048 C 0 0 0 0 0 0 6.7398 5.3877 -0.0363 C 0 0 0 0 0 0 5.9254 7.4131 -1.2671 C 0 0 0 0 0 0 4.4568 5.8934 -0.0076 O 0 0 0 0 0 0 3.2562 6.5374 0.0151 C 0 0 0 0 0 0 3.1020 7.7555 0.0408 O 0 0 0 0 0 0 2.2088 5.6273 0.0053 N 0 0 0 0 0 0 2.3649 4.2785 -0.0230 N 0 0 0 0 0 0 1.2974 3.5644 -0.0286 C 0 0 0 0 0 0 1.3428 2.0941 -0.0585 C 0 0 0 0 0 0 2.5700 1.3888 -0.0827 C 0 0 0 0 0 0 2.5842 -0.0199 -0.1110 C 0 0 0 0 0 0 1.3723 -0.7337 -0.1155 C 0 0 0 0 0 0 0.1477 -0.0396 -0.0916 C 0 0 0 0 0 0 0.1320 1.3674 -0.0633 C 0 0 0 0 0 0 -1.5868 -1.0749 -0.0983 Br 0 0 0 0 0 0 1.3797 -2.0966 -0.1429 O 0 0 0 0 0 0 5.7781 6.7486 2.1734 H 0 0 0 0 0 0 6.9628 7.7514 1.3428 H 0 0 0 0 0 0 5.2738 8.2175 1.3487 H 0 0 0 0 0 0 6.6063 4.7720 -0.9265 H 0 0 0 0 0 0 7.7675 5.7517 -0.0374 H 0 0 0 0 0 0 6.6206 4.7367 0.8305 H 0 0 0 0 0 0 5.2524 8.2704 -1.2826 H 0 0 0 0 0 0 6.9411 7.8049 -1.3229 H 0 0 0 0 0 0 5.7427 6.8358 -2.1737 H 0 0 0 0 0 0 1.2749 6.0065 0.0205 H 0 0 0 0 0 0 0.3168 4.0437 -0.0111 H 0 0 0 0 0 0 3.5102 1.9233 -0.0796 H 0 0 0 0 0 0 3.5245 -0.5519 -0.1294 H 0 0 0 0 0 0 -0.8185 1.8797 -0.0453 H 0 0 0 0 0 0 0.5009 -2.4524 -0.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03574645 > -2.95806 > 5.42305e-05 > 1 > ZINC03574645-1738 $$$$ ZINC03574662 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.8879 2.9347 -1.1270 C 0 0 0 0 0 0 -3.4656 2.1791 0.1502 C 0 0 0 0 0 0 -4.4005 0.9741 0.3479 C 0 0 0 0 0 0 -3.5395 3.0798 1.4005 C 0 0 0 0 0 0 -2.1705 1.5862 0.0057 O 0 0 0 0 0 0 -1.0166 2.2838 -0.1937 C 0 0 0 0 0 0 -0.9267 3.5053 -0.2775 O 0 0 0 0 0 0 0.0634 1.4191 -0.2987 N 0 0 0 0 0 0 -0.0316 0.0692 -0.1962 N 0 0 0 0 0 0 1.0362 -0.6222 -0.3828 C 0 0 0 0 0 0 1.0638 -2.1099 -0.3109 C 0 0 0 0 0 0 2.2923 -2.8092 -0.0789 C 0 0 0 0 0 0 3.5298 -2.1459 0.1516 C 0 0 0 0 0 0 4.7181 -2.8683 0.3715 C 0 0 0 0 0 0 4.7017 -4.2722 0.3714 C 0 0 0 0 0 0 3.4914 -4.9521 0.1575 C 0 0 0 0 0 0 2.2978 -4.2332 -0.0615 C 0 0 0 0 0 0 1.1088 -4.9563 -0.2592 C 0 0 0 0 0 0 -0.0978 -4.2769 -0.4706 C 0 0 0 0 0 0 -0.1302 -2.8730 -0.4961 C 0 0 0 0 0 0 -1.3526 -2.3005 -0.7178 O 0 0 0 0 0 0 -3.8056 2.2979 -2.0081 H 0 0 0 0 0 0 -4.9215 3.2744 -1.0596 H 0 0 0 0 0 0 -3.2734 3.8179 -1.3014 H 0 0 0 0 0 0 -4.1217 0.3976 1.2309 H 0 0 0 0 0 0 -5.4371 1.2882 0.4729 H 0 0 0 0 0 0 -4.3614 0.2979 -0.5070 H 0 0 0 0 0 0 -2.9142 3.9672 1.3023 H 0 0 0 0 0 0 -4.5580 3.4260 1.5767 H 0 0 0 0 0 0 -3.2126 2.5448 2.2925 H 0 0 0 0 0 0 0.9679 1.8333 -0.4651 H 0 0 0 0 0 0 1.9622 -0.0992 -0.6183 H 0 0 0 0 0 0 3.6126 -1.0719 0.1805 H 0 0 0 0 0 0 5.6460 -2.3419 0.5447 H 0 0 0 0 0 0 5.6134 -4.8271 0.5409 H 0 0 0 0 0 0 3.4842 -6.0327 0.1657 H 0 0 0 0 0 0 1.1125 -6.0365 -0.2449 H 0 0 0 0 0 0 -1.0101 -4.8369 -0.6180 H 0 0 0 0 0 0 -1.3149 -1.3546 -0.6095 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 39 1 0 0 0 M END > ZINC03574662 > 17.6425 > 8.428e-05 > 1 > ZINC03574662-1739 $$$$ ZINC03574681 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 4.4301 -0.9402 0.9822 C 0 0 0 0 0 0 3.4676 -0.8680 -0.2214 C 0 0 0 0 0 0 2.7742 -2.2309 -0.3862 C 0 0 0 0 0 0 4.2100 -0.5249 -1.5297 C 0 0 0 0 0 0 2.3866 0.0400 0.0233 O 0 0 0 0 0 0 2.5378 1.3806 0.2288 C 0 0 0 0 0 0 3.6038 1.9873 0.2406 O 0 0 0 0 0 0 1.3008 1.9672 0.4268 N 0 0 0 0 0 0 0.1025 1.2565 0.4133 N 0 0 0 0 0 0 -1.1376 1.8594 0.2745 C 0 0 0 0 0 0 -1.3165 3.1906 0.1771 C 0 0 0 0 0 0 -2.2658 0.9144 0.1787 C 0 0 0 0 0 0 -2.3284 -0.2161 1.0258 C 0 0 0 0 0 0 -3.4096 -1.1156 0.9432 C 0 0 0 0 0 0 -4.4426 -0.8921 0.0144 C 0 0 0 0 0 0 -4.3948 0.2332 -0.8287 C 0 0 0 0 0 0 -3.3138 1.1328 -0.7441 C 0 0 0 0 0 0 -5.7655 -1.9935 -0.0881 Cl 0 0 0 0 0 0 3.8937 -1.1552 1.9066 H 0 0 0 0 0 0 5.1764 -1.7226 0.8431 H 0 0 0 0 0 0 4.9732 -0.0063 1.1278 H 0 0 0 0 0 0 2.0674 -2.2186 -1.2167 H 0 0 0 0 0 0 3.4965 -3.0241 -0.5816 H 0 0 0 0 0 0 2.2199 -2.5055 0.5120 H 0 0 0 0 0 0 4.7465 0.4215 -1.4592 H 0 0 0 0 0 0 4.9468 -1.2895 -1.7766 H 0 0 0 0 0 0 3.5187 -0.4482 -2.3692 H 0 0 0 0 0 0 1.2547 2.9590 0.6031 H 0 0 0 0 0 0 0.2007 0.2558 0.2871 H 0 0 0 0 0 0 -2.3042 3.6115 0.0557 H 0 0 0 0 0 0 -0.4968 3.8910 0.2182 H 0 0 0 0 0 0 -1.5523 -0.3921 1.7564 H 0 0 0 0 0 0 -3.4509 -1.9753 1.5956 H 0 0 0 0 0 0 -5.1882 0.4050 -1.5411 H 0 0 0 0 0 0 -3.2873 1.9882 -1.4032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03574681 > -14.8895 > 0.000147595 > 1 > ZINC03574681-1740 $$$$ ZINC03574730 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6943 2.9737 1.2605 C 0 0 0 0 0 0 3.3871 2.1678 -0.0188 C 0 0 0 0 0 0 4.2652 0.9053 -0.0338 C 0 0 0 0 0 0 3.6704 2.9876 -1.2948 C 0 0 0 0 0 0 2.0489 1.6556 -0.0091 O 0 0 0 0 0 0 0.9269 2.4323 0.0056 C 0 0 0 0 0 0 0.9053 3.6587 0.0125 O 0 0 0 0 0 0 -0.2000 1.6298 0.0118 N 0 0 0 0 0 0 -0.1526 0.2387 0.0038 N 0 0 0 0 0 0 -1.2888 -0.5472 0.0104 C 0 0 0 0 0 0 -2.5842 -0.1905 0.0248 C 0 0 0 0 0 0 -3.5160 -1.3889 0.0272 C 0 0 0 0 0 0 -2.5029 -2.5106 0.0114 C 0 0 0 0 0 0 -1.2035 -2.0014 0.0017 C 0 0 0 0 0 0 -0.0866 -2.8563 -0.0137 C 0 0 0 0 0 0 -0.3161 -4.2508 -0.0191 C 0 0 0 0 0 0 -1.6355 -4.7654 -0.0092 C 0 0 0 0 0 0 -2.7479 -3.8945 0.0062 C 0 0 0 0 0 0 3.4645 2.3971 2.1569 H 0 0 0 0 0 0 4.7472 3.2522 1.3073 H 0 0 0 0 0 0 3.1191 3.8984 1.3092 H 0 0 0 0 0 0 4.0662 0.2940 -0.9149 H 0 0 0 0 0 0 5.3259 1.1581 -0.0424 H 0 0 0 0 0 0 4.0826 0.2845 0.8441 H 0 0 0 0 0 0 3.0946 3.9127 -1.3226 H 0 0 0 0 0 0 4.7223 3.2667 -1.3581 H 0 0 0 0 0 0 3.4238 2.4208 -2.1928 H 0 0 0 0 0 0 -1.1080 2.0680 0.0227 H 0 0 0 0 0 0 0.7736 -0.1689 -0.0072 H 0 0 0 0 0 0 -2.9622 0.8204 0.0340 H 0 0 0 0 0 0 -4.1305 -1.4158 0.9273 H 0 0 0 0 0 0 -4.1477 -1.4060 -0.8611 H 0 0 0 0 0 0 0.9184 -2.4632 -0.0212 H 0 0 0 0 0 0 0.5230 -4.9310 -0.0309 H 0 0 0 0 0 0 -1.7936 -5.8342 -0.0135 H 0 0 0 0 0 0 -3.7565 -4.2811 0.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03574730 > 10.4743 > 0.000126907 > 1 > ZINC03574730-1741 $$$$ ZINC03580539 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5527 13.8007 -0.3927 C 0 0 0 0 0 0 2.3296 12.3144 -0.2032 C 0 0 0 0 0 0 3.4127 11.4656 0.0761 C 0 0 0 0 0 0 3.2148 10.0809 0.2567 C 0 0 0 0 0 0 1.9070 9.5207 0.1547 C 0 0 0 0 0 0 0.8133 10.3916 -0.1443 C 0 0 0 0 0 0 1.0380 11.7741 -0.3136 C 0 0 0 0 0 0 -0.6194 9.9013 -0.3173 C 0 0 0 0 0 0 1.7423 8.0568 0.3492 C 0 0 0 0 0 0 0.6801 7.5163 0.8303 N 0 0 0 0 0 0 0.6653 6.1678 0.9562 N 0 0 0 0 0 0 -0.3937 5.4620 1.3804 C 0 0 0 0 0 0 -1.4935 5.9540 1.6311 O 0 0 0 0 0 0 -0.1845 3.9771 1.4448 C 0 0 0 0 0 0 1.0604 3.4272 1.8346 C 0 0 0 0 0 0 1.2297 2.0298 1.8984 C 0 0 0 0 0 0 0.1564 1.1750 1.5843 C 0 0 0 0 0 0 -1.0894 1.7151 1.2164 C 0 0 0 0 0 0 -1.2604 3.1113 1.1513 C 0 0 0 0 0 0 -2.1256 0.8791 0.9267 O 0 0 0 0 0 0 4.4408 9.2338 0.5766 C 0 0 0 0 0 0 2.7351 14.0224 -1.4444 H 0 0 0 0 0 0 1.6809 14.3693 -0.0675 H 0 0 0 0 0 0 3.4110 14.1438 0.1856 H 0 0 0 0 0 0 4.4050 11.8856 0.1567 H 0 0 0 0 0 0 0.2091 12.4305 -0.5368 H 0 0 0 0 0 0 -1.0372 9.5945 0.6423 H 0 0 0 0 0 0 -1.2657 10.6794 -0.7234 H 0 0 0 0 0 0 -0.6632 9.0549 -1.0031 H 0 0 0 0 0 0 2.5841 7.4195 0.0765 H 0 0 0 0 0 0 1.5073 5.6802 0.6972 H 0 0 0 0 0 0 1.8886 4.0673 2.1023 H 0 0 0 0 0 0 2.1795 1.6101 2.1963 H 0 0 0 0 0 0 0.2841 0.1033 1.6357 H 0 0 0 0 0 0 -2.2161 3.5343 0.8747 H 0 0 0 0 0 0 -2.9335 1.3333 0.7425 H 0 0 0 0 0 0 4.6530 8.5416 -0.2385 H 0 0 0 0 0 0 5.3270 9.8526 0.7207 H 0 0 0 0 0 0 4.2911 8.6649 1.4948 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 10 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 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 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 21 39 1 0 0 0 M END > ZINC03580539 > 17.9629 > 0.000144852 > 1 > ZINC03580539-1742 $$$$ ZINC03580562 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6853 13.6966 -0.6479 C 0 0 0 0 0 0 2.3913 12.2376 -0.3663 C 0 0 0 0 0 0 3.4394 11.3044 -0.2888 C 0 0 0 0 0 0 3.1562 9.9513 -0.0296 C 0 0 0 0 0 0 1.8292 9.4984 0.1563 C 0 0 0 0 0 0 0.7665 10.4499 0.0738 C 0 0 0 0 0 0 1.0641 11.8062 -0.1869 C 0 0 0 0 0 0 -0.7010 10.0829 0.2523 C 0 0 0 0 0 0 1.6765 8.0481 0.4230 C 0 0 0 0 0 0 0.5525 7.4611 0.6290 N 0 0 0 0 0 0 0.5726 6.1267 0.8603 N 0 0 0 0 0 0 -0.5238 5.3827 1.0703 C 0 0 0 0 0 0 -1.6731 5.8187 1.0099 O 0 0 0 0 0 0 -0.2680 3.9223 1.3032 C 0 0 0 0 0 0 0.8662 3.4816 2.0267 C 0 0 0 0 0 0 1.0792 2.1056 2.2426 C 0 0 0 0 0 0 0.1575 1.1638 1.7476 C 0 0 0 0 0 0 -0.9824 1.5961 1.0457 C 0 0 0 0 0 0 -1.1967 2.9707 0.8283 C 0 0 0 0 0 0 -1.8750 0.6771 0.5816 O 0 0 0 0 0 0 2.5893 13.9004 -1.7145 H 0 0 0 0 0 0 1.9900 14.3422 -0.1105 H 0 0 0 0 0 0 3.6965 13.9608 -0.3370 H 0 0 0 0 0 0 4.4633 11.6202 -0.4279 H 0 0 0 0 0 0 3.9829 9.2578 0.0248 H 0 0 0 0 0 0 0.2631 12.5289 -0.2516 H 0 0 0 0 0 0 -0.8760 9.6647 1.2441 H 0 0 0 0 0 0 -1.3515 10.9507 0.1451 H 0 0 0 0 0 0 -1.0091 9.3505 -0.4946 H 0 0 0 0 0 0 2.5926 7.4555 0.4420 H 0 0 0 0 0 0 1.4755 5.6808 0.8615 H 0 0 0 0 0 0 1.5723 4.1904 2.4348 H 0 0 0 0 0 0 1.9445 1.7693 2.7950 H 0 0 0 0 0 0 0.3182 0.1085 1.9150 H 0 0 0 0 0 0 -2.0730 3.3114 0.2945 H 0 0 0 0 0 0 -2.6311 1.0645 0.1681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03580562 > 14.6106 > 0.000104424 > 1 > ZINC03580562-1743 $$$$ ZINC03580564 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.9102 11.8521 -0.2232 C 0 0 0 0 0 0 3.4738 11.3830 -0.1137 C 0 0 0 0 0 0 2.4178 12.2997 -0.2550 C 0 0 0 0 0 0 1.0881 11.8574 -0.1498 C 0 0 0 0 0 0 0.7896 10.4993 0.0988 C 0 0 0 0 0 0 1.8563 9.5604 0.2470 C 0 0 0 0 0 0 3.1878 10.0268 0.1368 C 0 0 0 0 0 0 1.7037 8.1097 0.5115 C 0 0 0 0 0 0 0.5759 7.5112 0.6540 N 0 0 0 0 0 0 0.5967 6.1781 0.8928 N 0 0 0 0 0 0 -0.5020 5.4230 1.0417 C 0 0 0 0 0 0 -1.6504 5.8459 0.9117 O 0 0 0 0 0 0 -0.2445 3.9665 1.2966 C 0 0 0 0 0 0 0.8498 3.5417 2.0878 C 0 0 0 0 0 0 1.0646 2.1691 2.3227 C 0 0 0 0 0 0 0.1841 1.2149 1.7789 C 0 0 0 0 0 0 -0.9171 1.6315 1.0089 C 0 0 0 0 0 0 -1.1332 3.0027 0.7724 C 0 0 0 0 0 0 -1.7707 0.7006 0.4976 O 0 0 0 0 0 0 -0.6818 10.1175 0.1941 C 0 0 0 0 0 0 5.3088 12.0782 0.7661 H 0 0 0 0 0 0 5.5363 11.0851 -0.6800 H 0 0 0 0 0 0 4.9825 12.7515 -0.8355 H 0 0 0 0 0 0 2.6199 13.3444 -0.4442 H 0 0 0 0 0 0 0.2902 12.5772 -0.2625 H 0 0 0 0 0 0 4.0123 9.3368 0.2461 H 0 0 0 0 0 0 2.6234 7.5272 0.5872 H 0 0 0 0 0 0 1.5028 5.7424 0.9493 H 0 0 0 0 0 0 1.5228 4.2601 2.5332 H 0 0 0 0 0 0 1.8995 1.8448 2.9268 H 0 0 0 0 0 0 0.3461 0.1622 1.9607 H 0 0 0 0 0 0 -1.9801 3.3313 0.1863 H 0 0 0 0 0 0 -2.5055 1.0777 0.0385 H 0 0 0 0 0 0 -0.9095 9.7016 1.1761 H 0 0 0 0 0 0 -1.3338 10.9782 0.0455 H 0 0 0 0 0 0 -0.9389 9.3789 -0.5659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03580564 > 15.9868 > 0.000111435 > 1 > ZINC03580564-1744 $$$$ ZINC03581786 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.7630 0.2680 -3.3443 C 0 0 0 0 0 0 1.7559 0.4506 -2.3612 O 0 0 0 0 0 0 2.0895 1.0873 -1.1831 C 0 0 0 0 0 0 3.3874 1.5761 -0.8882 C 0 0 0 0 0 0 3.6772 2.2222 0.3357 C 0 0 0 0 0 0 2.6334 2.3755 1.2770 C 0 0 0 0 0 0 1.3408 1.8962 0.9996 C 0 0 0 0 0 0 1.0684 1.2550 -0.2240 C 0 0 0 0 0 0 -0.1940 0.7965 -0.4740 O 0 0 0 0 0 0 0.0850 2.0978 2.1693 Cl 0 0 0 0 0 0 5.0646 2.6953 0.5442 C 0 0 0 0 0 0 5.6295 3.3350 1.5934 C 0 0 0 0 0 0 5.0190 3.7837 2.9184 C 0 0 0 0 0 0 6.1792 4.4290 3.6313 C 0 0 0 0 0 0 6.1756 5.0198 4.9076 C 0 0 0 0 0 0 7.3840 5.5712 5.3898 C 0 0 0 0 0 0 8.5619 5.5270 4.6051 C 0 0 0 0 0 0 8.5486 4.9297 3.3247 C 0 0 0 0 0 0 7.3378 4.3861 2.8607 C 0 0 0 0 0 0 7.0587 3.7188 1.5848 C 0 0 0 0 0 0 7.8655 3.5167 0.6769 O 0 0 0 0 0 0 3.5819 -0.3462 -2.9674 H 0 0 0 0 0 0 2.3348 -0.2469 -4.2042 H 0 0 0 0 0 0 3.1562 1.2231 -3.6951 H 0 0 0 0 0 0 4.1859 1.4606 -1.6047 H 0 0 0 0 0 0 2.7829 2.8562 2.2264 H 0 0 0 0 0 0 -0.7751 0.9748 0.2505 H 0 0 0 0 0 0 5.7270 2.4897 -0.2868 H 0 0 0 0 0 0 4.2224 4.5119 2.7629 H 0 0 0 0 0 0 4.6504 2.9344 3.4943 H 0 0 0 0 0 0 5.2761 5.0530 5.5055 H 0 0 0 0 0 0 7.4098 6.0314 6.3671 H 0 0 0 0 0 0 9.4783 5.9530 4.9878 H 0 0 0 0 0 0 9.4401 4.8887 2.7147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03581786 > 31.8534 > 0.000105003 > 1 > ZINC03581786-1745 $$$$ ZINC03584608 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.5038 -6.9104 -1.7971 C 0 0 0 0 0 0 -1.7829 -6.3402 -1.1780 C 0 0 0 0 0 0 -1.5108 -5.0238 -0.7113 O 0 0 0 0 0 0 -2.5153 -4.3243 -0.0707 C 0 0 0 0 0 0 -2.2550 -3.0409 0.4648 C 0 0 0 0 0 0 -3.3156 -2.3572 1.0935 C 0 0 0 0 0 0 -4.5857 -2.9559 1.1488 C 0 0 0 0 0 0 -4.7465 -4.2284 0.5803 C 0 0 0 0 0 0 -3.7439 -4.8967 -0.0173 N 0 0 0 0 0 0 -0.8849 -2.4287 0.4191 C 0 0 0 0 0 0 0.1015 -3.0721 0.7709 O 0 0 0 0 0 0 -0.8581 -1.1625 -0.0273 N 0 0 0 0 0 0 0.2241 -0.2608 -0.1837 C 0 0 0 0 0 0 1.5817 -0.5640 0.0779 C 0 0 0 0 0 0 2.5765 0.4167 -0.1162 C 0 0 0 0 0 0 2.2181 1.7002 -0.5756 C 0 0 0 0 0 0 0.8692 2.0052 -0.8380 C 0 0 0 0 0 0 -0.1245 1.0264 -0.6418 C 0 0 0 0 0 0 -1.4378 1.3165 -0.8939 O 0 0 0 0 0 0 4.0282 0.0846 0.1624 C 0 0 0 0 0 0 -0.1683 -6.2964 -2.6329 H 0 0 0 0 0 0 0.3010 -6.9441 -1.0624 H 0 0 0 0 0 0 -0.6661 -7.9230 -2.1660 H 0 0 0 0 0 0 -2.1083 -6.9757 -0.3527 H 0 0 0 0 0 0 -2.5784 -6.3223 -1.9247 H 0 0 0 0 0 0 -3.1599 -1.3841 1.5367 H 0 0 0 0 0 0 -5.4176 -2.4573 1.6238 H 0 0 0 0 0 0 -5.7063 -4.7230 0.6047 H 0 0 0 0 0 0 -1.7363 -0.7540 -0.3109 H 0 0 0 0 0 0 1.8824 -1.5409 0.4241 H 0 0 0 0 0 0 2.9761 2.4548 -0.7296 H 0 0 0 0 0 0 0.6114 2.9930 -1.1890 H 0 0 0 0 0 0 -1.5619 2.1951 -1.2194 H 0 0 0 0 0 0 4.4816 -0.3822 -0.7123 H 0 0 0 0 0 0 4.5973 0.9816 0.4083 H 0 0 0 0 0 0 4.1125 -0.6068 1.0017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03584608 > -32.1169 > 8.51521e-05 > 1 > ZINC03584608-1746 $$$$ ZINC03585126 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.6647 7.5203 -1.2256 C 0 0 0 0 0 0 -2.4962 5.9981 -1.2873 C 0 0 0 0 0 0 -2.7198 5.3263 0.0789 C 0 0 0 0 0 0 -2.5670 3.8090 0.0184 C 0 0 0 0 0 0 -3.6793 3.0487 -0.0248 C 0 0 0 0 0 0 -3.6498 1.5774 -0.1139 C 0 0 0 0 0 0 -4.6764 0.9037 -0.1433 O 0 0 0 0 0 0 -2.4165 1.0112 -0.1676 O 0 0 0 0 0 0 -1.2457 1.7351 -0.1125 C 0 0 0 0 0 0 -1.2295 3.1503 -0.0088 C 0 0 0 0 0 0 0.0300 3.8151 0.0764 C 0 0 0 0 0 0 1.2353 3.0664 0.0132 C 0 0 0 0 0 0 1.1937 1.6598 -0.0900 C 0 0 0 0 0 0 -0.0442 1.0050 -0.1528 C 0 0 0 0 0 0 2.3361 0.9109 -0.1198 O 0 0 0 0 0 0 2.5087 3.7881 0.0974 C 0 0 0 0 0 0 2.5200 5.0803 0.4402 C 0 0 0 0 0 0 1.2357 5.8267 0.7436 C 0 0 0 0 0 0 0.0910 5.1927 0.1637 O 0 0 0 0 0 0 1.2800 7.2268 0.1200 C 0 0 0 0 0 0 1.0113 5.9074 2.2602 C 0 0 0 0 0 0 -3.6691 7.7948 -0.9021 H 0 0 0 0 0 0 -1.9545 7.9669 -0.5296 H 0 0 0 0 0 0 -2.4968 7.9699 -2.2046 H 0 0 0 0 0 0 -1.5027 5.7641 -1.6698 H 0 0 0 0 0 0 -3.1999 5.5885 -2.0132 H 0 0 0 0 0 0 -3.7389 5.5598 0.3906 H 0 0 0 0 0 0 -2.0943 5.7481 0.8647 H 0 0 0 0 0 0 -4.6570 3.5063 -0.0108 H 0 0 0 0 0 0 -0.0756 -0.0723 -0.2287 H 0 0 0 0 0 0 3.1212 1.4214 -0.0017 H 0 0 0 0 0 0 3.4285 3.2780 -0.1408 H 0 0 0 0 0 0 3.4494 5.6285 0.4972 H 0 0 0 0 0 0 0.3604 7.7757 0.3236 H 0 0 0 0 0 0 2.1102 7.8148 0.5117 H 0 0 0 0 0 0 1.3922 7.1687 -0.9631 H 0 0 0 0 0 0 0.9386 4.9128 2.7012 H 0 0 0 0 0 0 1.8282 6.4316 2.7567 H 0 0 0 0 0 0 0.0863 6.4359 2.4920 H 0 0 0 0 0 0 1 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 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 18 20 1 0 0 0 18 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03585126 > 12.6621 > 9.03326e-05 > 1 > ZINC03585126-1747 $$$$ ZINC03588493 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.3677 -4.5108 0.8749 C 0 0 0 0 0 0 -0.8507 -3.1825 1.4819 C 0 0 0 0 0 0 -1.0673 -3.3388 2.9950 C 0 0 0 0 0 0 0.1146 -2.0174 1.1867 C 0 0 0 0 0 0 0.1891 -1.6388 -0.3042 C 0 0 0 0 0 0 1.0765 -0.5088 -0.5472 N 0 0 0 0 0 0 2.4167 -0.4789 -0.4361 C 0 0 0 0 0 0 2.8177 0.7979 -0.0979 C 0 0 0 0 0 0 1.6406 1.6024 0.0365 C 0 0 0 0 0 0 0.8026 3.4679 0.4575 H 0 0 0 0 0 0 0.5896 0.7912 -0.2202 N 0 0 0 0 0 0 -0.3917 1.0366 -0.2392 H 0 0 0 0 0 0 4.0711 1.1963 0.1693 N 0 0 0 0 0 0 4.9762 0.1777 0.0573 C 0 0 0 0 0 0 6.3381 0.4482 0.2925 C 0 0 0 0 0 0 7.3091 -0.5665 0.1962 C 0 0 0 0 0 0 6.9253 -1.8767 -0.1382 C 0 0 0 0 0 0 5.5702 -2.1725 -0.3767 C 0 0 0 0 0 0 4.5804 -1.1748 -0.2886 C 0 0 0 0 0 0 3.2758 -1.5064 -0.5258 N 0 0 0 0 0 0 -0.3097 -4.4679 -0.2125 H 0 0 0 0 0 0 0.6183 -4.7877 1.2505 H 0 0 0 0 0 0 -1.0505 -5.3252 1.1215 H 0 0 0 0 0 0 -1.8207 -2.9467 1.0407 H 0 0 0 0 0 0 -1.4660 -2.4265 3.4397 H 0 0 0 0 0 0 -1.7777 -4.1383 3.2106 H 0 0 0 0 0 0 -0.1365 -3.5809 3.5096 H 0 0 0 0 0 0 1.1097 -2.2746 1.5544 H 0 0 0 0 0 0 -0.2055 -1.1475 1.7609 H 0 0 0 0 0 0 -0.8070 -1.4203 -0.6919 H 0 0 0 0 0 0 0.5622 -2.4853 -0.8835 H 0 0 0 0 0 0 6.6479 1.4498 0.5513 H 0 0 0 0 0 0 8.3523 -0.3409 0.3794 H 0 0 0 0 0 0 7.6723 -2.6573 -0.2120 H 0 0 0 0 0 0 5.2834 -3.1822 -0.6333 H 0 0 0 0 0 0 1.6343 2.9047 0.3639 N 0 3 0 0 0 0 2.5450 3.3234 0.5270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 11 1 0 0 0 9 36 2 0 0 0 10 36 1 0 0 0 11 12 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 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 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03588493 > 85.2477 > 0.000135786 > 1 > ZINC03588493-1748 $$$$ ZINC03590134 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9779 6.2692 6.3430 C 0 0 0 0 0 0 1.2866 5.7286 4.9432 C 0 0 0 0 0 0 0.1353 5.0633 4.3557 N 0 0 0 0 0 0 0.1467 4.4858 3.1010 C 0 0 0 0 0 0 1.1429 4.4529 2.2912 N 0 0 0 0 0 0 0.7766 3.7975 1.1239 C 0 0 0 0 0 0 1.4861 3.7131 0.1232 O 0 0 0 0 0 0 -0.6430 3.1725 1.1349 C 0 0 2 0 0 0 -1.2023 3.5960 0.3006 H 0 0 0 0 0 0 -1.4047 3.7511 2.6592 S 0 0 0 0 0 0 -0.6636 1.6167 1.0500 C 0 0 2 0 0 0 -0.0766 1.2443 1.8908 H 0 0 0 0 0 0 -0.0118 1.0378 -0.2229 C 0 0 0 0 0 0 -2.0670 1.0812 1.1795 C 0 0 0 0 0 0 -3.0618 1.1515 0.2352 C 0 0 0 0 0 0 -4.2051 0.5509 0.7356 N 0 0 0 0 0 0 -5.0701 0.4783 0.2214 H 0 0 0 0 0 0 -3.9885 0.0769 2.0121 C 0 0 0 0 0 0 -2.6344 0.4023 2.3171 C 0 0 0 0 0 0 -2.1520 0.0227 3.5921 C 0 0 0 0 0 0 -2.9778 -0.6502 4.5167 C 0 0 0 0 0 0 -4.3110 -0.9595 4.1851 C 0 0 0 0 0 0 -4.8206 -0.5937 2.9254 C 0 0 0 0 0 0 0.6942 5.4684 7.0268 H 0 0 0 0 0 0 1.8545 6.7634 6.7635 H 0 0 0 0 0 0 0.1698 7.0011 6.3191 H 0 0 0 0 0 0 2.1198 5.0251 4.9891 H 0 0 0 0 0 0 1.6001 6.5433 4.2880 H 0 0 0 0 0 0 -0.6974 5.0380 4.9253 H 0 0 0 0 0 0 -0.1063 -0.0486 -0.2440 H 0 0 0 0 0 0 1.0544 1.2547 -0.2757 H 0 0 0 0 0 0 -0.4775 1.4282 -1.1278 H 0 0 0 0 0 0 -3.0423 1.5828 -0.7564 H 0 0 0 0 0 0 -1.1326 0.2563 3.8582 H 0 0 0 0 0 0 -2.5856 -0.9305 5.4845 H 0 0 0 0 0 0 -4.9400 -1.4760 4.8968 H 0 0 0 0 0 0 -5.8416 -0.8275 2.6662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 2 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 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 37 1 0 0 0 M END > ZINC03590134 > 8_R_10_6_11_9 > 11_R_8_14_13_12 > 7.21026 > 9.85151e-05 > 1 > 8_R_10_6_11_9 > 11_R_8_14_13_12 > 8_R_10_6_11_9 > 11_R_8_14_13_12 > ZINC03590134-1749 $$$$ ZINC03590135 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.5309 1.7776 0.0255 C 0 0 0 0 0 0 0.0876 1.2360 0.0896 C 0 0 2 0 0 0 0.1695 0.1481 0.0981 H 0 0 0 0 0 0 -0.6553 1.6433 -1.1575 C 0 0 0 0 0 0 -0.7877 2.9169 -1.6543 C 0 0 0 0 0 0 -1.5457 2.8752 -2.8127 N 0 0 0 0 0 0 -1.7778 3.6906 -3.3596 H 0 0 0 0 0 0 -1.9276 1.5818 -3.0997 C 0 0 0 0 0 0 -1.3732 0.7790 -2.0601 C 0 0 0 0 0 0 -1.6257 -0.6122 -2.1163 C 0 0 0 0 0 0 -2.3904 -1.1759 -3.1589 C 0 0 0 0 0 0 -2.9226 -0.3566 -4.1731 C 0 0 0 0 0 0 -2.6906 1.0310 -4.1440 C 0 0 0 0 0 0 -0.6977 1.6431 1.3725 C 0 0 2 0 0 0 -0.7953 2.7279 1.4185 H 0 0 0 0 0 0 -0.0537 1.1637 2.6971 C 0 0 0 0 0 0 1.0246 1.6248 3.0662 O 0 0 0 0 0 0 -0.7845 0.2222 3.4065 N 0 0 0 0 0 0 -1.9306 0.0326 2.8535 C 0 0 0 0 0 0 -2.3506 0.9401 1.3722 S 0 0 0 0 0 0 -2.9073 -0.8476 3.3233 N 0 0 0 0 0 0 -2.6551 -1.6728 4.4999 C 0 0 0 0 0 0 -4.2334 -0.9751 2.7261 C 0 0 0 0 0 0 1.5576 2.8646 0.1029 H 0 0 0 0 0 0 2.1595 1.3710 0.8168 H 0 0 0 0 0 0 2.0045 1.5007 -0.9171 H 0 0 0 0 0 0 -0.3984 3.8505 -1.2717 H 0 0 0 0 0 0 -1.2262 -1.2497 -1.3427 H 0 0 0 0 0 0 -2.5695 -2.2420 -3.1796 H 0 0 0 0 0 0 -3.5080 -0.7933 -4.9703 H 0 0 0 0 0 0 -3.0971 1.6638 -4.9177 H 0 0 0 0 0 0 -2.7006 -1.0619 5.4020 H 0 0 0 0 0 0 -3.3762 -2.4840 4.5986 H 0 0 0 0 0 0 -1.6625 -2.1228 4.4490 H 0 0 0 0 0 0 -4.1569 -1.3591 1.7080 H 0 0 0 0 0 0 -4.8758 -1.6516 3.2896 H 0 0 0 0 0 0 -4.7326 -0.0060 2.6903 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 14 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 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 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 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 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03590135 > 2_R_14_4_1_3 > 14_R_20_16_2_15 > 10.6432 > 9.75882e-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 > ZINC03590135-1750 $$$$ ZINC03591896 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3041 -0.2758 0.5111 C 0 0 0 0 0 0 2.2358 1.1371 0.6342 O 0 0 0 0 0 0 1.0888 1.7722 0.2103 C 0 0 0 0 0 0 -0.0301 1.1079 -0.3513 C 0 0 0 0 0 0 -1.1621 1.8400 -0.7590 C 0 0 0 0 0 0 -1.1920 3.2391 -0.6096 C 0 0 0 0 0 0 -0.0870 3.9124 -0.0474 C 0 0 0 0 0 0 1.0472 3.1734 0.3539 C 0 0 0 0 0 0 -0.1182 5.3801 0.0948 C 0 0 0 0 0 0 0.9686 6.1258 -0.1678 C 0 0 0 0 0 0 1.0618 7.8732 0.0203 S 0 0 0 0 0 0 -0.6407 8.1121 0.6451 C 0 0 0 0 0 0 -1.5749 7.2473 0.8696 N 0 0 0 0 0 0 -1.3025 5.9279 0.6092 N 0 0 0 0 0 0 -0.9291 9.4378 0.9083 N 0 0 0 0 0 0 -0.0865 10.5941 0.6478 C 0 0 0 0 0 0 0.9423 11.0203 1.6663 C 0 0 0 0 0 0 -0.2986 11.8584 1.4432 C 0 0 0 0 0 0 3.2647 -0.6237 0.8909 H 0 0 0 0 0 0 1.5226 -0.7650 1.0940 H 0 0 0 0 0 0 2.2289 -0.5891 -0.5311 H 0 0 0 0 0 0 -0.0445 0.0369 -0.4827 H 0 0 0 0 0 0 -2.0084 1.3270 -1.1920 H 0 0 0 0 0 0 -2.0580 3.7948 -0.9399 H 0 0 0 0 0 0 1.8960 3.6783 0.7909 H 0 0 0 0 0 0 1.8723 5.6656 -0.5369 H 0 0 0 0 0 0 -2.0523 5.2898 0.8553 H 0 0 0 0 0 0 -1.8549 9.6480 1.2455 H 0 0 0 0 0 0 0.1565 10.6959 -0.4091 H 0 0 0 0 0 0 1.0080 10.4493 2.5908 H 0 0 0 0 0 0 1.8866 11.4120 1.2927 H 0 0 0 0 0 0 -0.1703 12.8079 0.9265 H 0 0 0 0 0 0 -1.0484 11.8552 2.2321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03591896 > 13.5749 > 0.000131139 > 1 > ZINC03591896-1751 $$$$ ZINC03597007 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4310 -2.2888 -5.6555 C 0 0 0 0 0 0 3.9595 -0.8696 -5.2977 C 0 0 0 0 0 0 4.1093 0.0627 -6.5095 C 0 0 0 0 0 0 2.5061 -0.8433 -4.7725 C 0 0 0 0 0 0 2.2443 -1.6194 -3.4591 C 0 0 1 0 0 0 2.5667 -2.6584 -3.5226 H 0 0 0 0 0 0 2.8299 -0.9695 -2.2133 C 0 0 0 0 0 0 4.0312 -0.7802 -2.0312 O 0 0 0 0 0 0 1.8306 -0.6681 -1.3770 N 0 0 0 0 0 0 0.6436 -1.0133 -1.8980 C 0 0 0 0 0 0 -0.4599 -0.8509 -1.3873 O 0 0 0 0 0 0 0.8431 -1.5730 -3.0929 N 0 0 0 0 0 0 1.9963 0.0751 -0.1213 C 0 0 0 0 0 0 2.2728 1.5809 -0.2394 C 0 0 0 0 0 0 2.1016 2.2506 -1.4758 C 0 0 0 0 0 0 2.3568 3.6278 -1.5949 C 0 0 0 0 0 0 2.7798 4.3635 -0.4762 C 0 0 0 0 0 0 2.9389 3.7244 0.7681 C 0 0 0 0 0 0 2.6820 2.3323 0.8980 C 0 0 0 0 0 0 2.8390 1.7333 2.1726 C 0 0 0 0 0 0 3.2498 2.4957 3.2830 C 0 0 0 0 0 0 3.5087 3.8701 3.1392 C 0 0 0 0 0 0 3.3519 4.4829 1.8832 C 0 0 0 0 0 0 3.7794 -2.7531 -6.3964 H 0 0 0 0 0 0 5.4402 -2.2718 -6.0688 H 0 0 0 0 0 0 4.4625 -2.9372 -4.7802 H 0 0 0 0 0 0 4.6233 -0.4838 -4.5228 H 0 0 0 0 0 0 3.8320 1.0869 -6.2573 H 0 0 0 0 0 0 5.1407 0.0860 -6.8634 H 0 0 0 0 0 0 3.4808 -0.2573 -7.3414 H 0 0 0 0 0 0 1.8452 -1.2276 -5.5505 H 0 0 0 0 0 0 2.2107 0.1975 -4.6262 H 0 0 0 0 0 0 0.0930 -1.9168 -3.6710 H 0 0 0 0 0 0 2.8306 -0.3887 0.4069 H 0 0 0 0 0 0 1.1208 -0.0626 0.5158 H 0 0 0 0 0 0 1.7707 1.7242 -2.3568 H 0 0 0 0 0 0 2.2267 4.1216 -2.5467 H 0 0 0 0 0 0 2.9742 5.4212 -0.5764 H 0 0 0 0 0 0 2.6455 0.6841 2.3293 H 0 0 0 0 0 0 3.3656 2.0233 4.2475 H 0 0 0 0 0 0 3.8243 4.4545 3.9912 H 0 0 0 0 0 0 3.5484 5.5401 1.7803 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 16 37 1 0 0 0 17 18 2 0 0 0 17 38 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 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03597007 > 5_S_12_7_4_6 > 6.61643 > 0.000106251 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03597007-1752 $$$$ ZINC03598522 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.6296 -5.3232 -2.3172 C 0 0 0 0 0 0 -2.0709 -4.8329 -1.3483 C 0 0 0 0 0 0 -1.4048 -4.2549 -0.1640 C 0 0 1 0 0 0 -0.3671 -4.5876 -0.2186 H 0 0 0 0 0 0 -1.4190 -2.7025 -0.1094 C 0 0 0 0 0 0 -0.6877 -2.1781 1.1486 C 0 0 0 0 0 0 -0.6921 -0.6425 1.2299 C 0 0 0 0 0 0 -0.0760 -0.0112 -0.0309 C 0 0 0 0 0 0 -0.8057 -0.5117 -1.2900 C 0 0 0 0 0 0 -0.8013 -2.0476 -1.3706 C 0 0 0 0 0 0 -0.0481 1.5098 0.0466 C 0 0 0 0 0 0 -1.2480 2.2496 0.1381 C 0 0 0 0 0 0 -1.2136 3.6558 0.2091 C 0 0 0 0 0 0 0.0207 4.3324 0.1893 C 0 0 0 0 0 0 1.2204 3.6013 0.0984 C 0 0 0 0 0 0 1.1861 2.1950 0.0274 C 0 0 0 0 0 0 -2.0581 -4.7760 0.9915 O 0 0 0 0 0 0 -1.4051 -5.5705 1.8464 C 0 0 0 0 0 0 -0.2339 -5.9190 1.7666 O 0 0 0 0 0 0 -2.2653 -5.9314 2.8428 N 0 0 0 0 0 0 -3.1172 -5.7595 -3.1595 H 0 0 0 0 0 0 -2.4609 -2.3831 -0.0464 H 0 0 0 0 0 0 0.3405 -2.5432 1.1535 H 0 0 0 0 0 0 -1.1531 -2.5763 2.0506 H 0 0 0 0 0 0 -0.1371 -0.3210 2.1121 H 0 0 0 0 0 0 -1.7156 -0.2926 1.3668 H 0 0 0 0 0 0 0.9582 -0.3540 -0.0949 H 0 0 0 0 0 0 -1.8358 -0.1542 -1.2967 H 0 0 0 0 0 0 -0.3311 -0.0964 -2.1799 H 0 0 0 0 0 0 0.2220 -2.4021 -1.5022 H 0 0 0 0 0 0 -1.3450 -2.3458 -2.2673 H 0 0 0 0 0 0 -2.2011 1.7417 0.1546 H 0 0 0 0 0 0 -2.1351 4.2152 0.2792 H 0 0 0 0 0 0 0.0474 5.4110 0.2440 H 0 0 0 0 0 0 2.1684 4.1192 0.0835 H 0 0 0 0 0 0 2.1143 1.6463 -0.0416 H 0 0 0 0 0 0 -3.2077 -5.5833 2.7983 H 0 0 0 0 0 0 -1.9055 -6.5354 3.5630 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 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 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 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 > ZINC03598522 > 3_R_17_2_5_4 > -27.5876 > 7.23402e-05 > 1 > 3_R_17_2_5_4 > 3_R_17_2_5_4 > ZINC03598522-1753 $$$$ ZINC03600247 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.4410 -0.6358 -1.3919 C 0 0 0 0 0 0 0.1286 -0.0311 -0.1035 C 0 0 1 0 0 0 1.1736 -0.3339 -0.0162 H 0 0 0 0 0 0 0.0525 1.4861 -0.0974 C 0 0 0 0 0 0 -1.1957 2.1445 -0.1275 C 0 0 0 0 0 0 -1.2539 3.5518 -0.1246 C 0 0 0 0 0 0 -0.0737 4.3203 -0.0831 C 0 0 0 0 0 0 1.1759 3.6593 -0.0466 C 0 0 0 0 0 0 1.2355 2.2523 -0.0578 C 0 0 0 0 0 0 2.6837 4.5647 0.0182 S 0 0 0 0 0 0 2.1148 6.1489 0.5325 C 0 0 0 0 0 0 3.0497 7.0601 1.0608 C 0 0 0 0 0 0 2.6378 8.3357 1.4977 C 0 0 0 0 0 0 1.2770 8.6941 1.3913 C 0 0 0 0 0 0 0.3434 7.7855 0.8562 C 0 0 0 0 0 0 0.7511 6.5077 0.4246 C 0 0 0 0 0 0 -0.2035 5.6871 -0.1256 O 0 0 0 0 0 0 3.6625 9.3090 2.0587 C 0 0 1 0 0 0 4.4506 8.7314 2.5453 H 0 0 0 0 0 0 4.2769 10.1666 0.9478 C 0 0 0 0 0 0 3.1126 10.1749 3.0293 O 0 0 0 0 0 0 -0.5530 -0.5868 0.9965 O 0 0 0 0 0 0 0.0934 -0.2590 -2.2645 H 0 0 0 0 0 0 -0.3402 -1.7217 -1.3903 H 0 0 0 0 0 0 -1.4970 -0.4006 -1.5238 H 0 0 0 0 0 0 -2.1134 1.5763 -0.1631 H 0 0 0 0 0 0 -2.2110 4.0509 -0.1606 H 0 0 0 0 0 0 2.1985 1.7641 -0.0275 H 0 0 0 0 0 0 4.0878 6.7716 1.1329 H 0 0 0 0 0 0 0.9491 9.6704 1.7197 H 0 0 0 0 0 0 -0.6942 8.0718 0.7712 H 0 0 0 0 0 0 5.0378 10.8435 1.3362 H 0 0 0 0 0 0 4.7501 9.5406 0.1906 H 0 0 0 0 0 0 3.5159 10.7673 0.4480 H 0 0 0 0 0 0 3.8098 10.6796 3.4187 H 0 0 0 0 0 0 -1.4189 -0.2123 1.0325 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 22 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 17 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 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 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 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03600247 > 2_S_22_4_1_3 > 18_R_21_13_20_19 > -3.7286 > 0.000107002 > 1 > 2_S_22_4_1_3 > 18_R_21_13_20_19 > 2_S_22_4_1_3 > 18_R_21_13_20_19 > ZINC03600247-1754 $$$$ ZINC03609376 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.1226 -0.0480 0.0254 C 0 0 0 0 0 0 -0.0761 1.4812 -0.0652 C 0 0 0 0 0 0 1.3440 2.0127 -0.0032 C 0 0 0 0 0 0 1.9253 2.3209 1.2424 C 0 0 0 0 0 0 3.2415 2.8158 1.3009 C 0 0 0 0 0 0 3.9851 3.0044 0.1181 C 0 0 0 0 0 0 3.4367 2.7026 -1.1527 C 0 0 0 0 0 0 2.0987 2.2024 -1.1788 C 0 0 0 0 0 0 1.7991 1.9835 -2.5126 N 0 0 0 0 0 0 0.9219 1.6209 -2.8541 H 0 0 0 0 0 0 2.8695 2.3204 -3.3270 C 0 0 0 0 0 0 3.8850 2.7638 -2.5220 C 0 0 0 0 0 0 5.1916 3.2132 -3.0152 C 0 0 0 0 0 0 6.1140 3.6201 -2.2210 N 0 0 0 0 0 0 7.2855 4.0136 -2.7813 N 0 0 0 0 0 0 8.3788 4.4778 -2.0646 C 0 0 0 0 0 0 9.4395 4.8341 -2.5715 O 0 0 0 0 0 0 8.1272 4.4871 -0.7428 O 0 0 0 0 0 0 9.1344 4.9325 0.1467 C 0 0 0 0 0 0 -1.1495 -0.4112 -0.0182 H 0 0 0 0 0 0 0.4308 -0.5090 -0.7932 H 0 0 0 0 0 0 0.3148 -0.3983 0.9609 H 0 0 0 0 0 0 -0.5516 1.8176 -0.9869 H 0 0 0 0 0 0 -0.6566 1.9175 0.7489 H 0 0 0 0 0 0 1.3657 2.1784 2.1563 H 0 0 0 0 0 0 3.6856 3.0522 2.2578 H 0 0 0 0 0 0 4.9945 3.3848 0.1787 H 0 0 0 0 0 0 2.8221 2.2168 -4.4024 H 0 0 0 0 0 0 5.3609 3.1918 -4.0929 H 0 0 0 0 0 0 7.3787 3.9700 -3.7839 H 0 0 0 0 0 0 8.7740 4.8782 1.1737 H 0 0 0 0 0 0 10.0269 4.3112 0.0635 H 0 0 0 0 0 0 9.4091 5.9665 -0.0658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03609376 > 1.67141 > 0.000177872 > 1 > ZINC03609376-1755 $$$$ ZINC03609924 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 8.2979 6.1876 3.5170 C 0 0 0 0 0 0 7.0909 5.8250 2.6773 C 0 0 0 0 0 0 5.9226 6.6105 2.7388 C 0 0 0 0 0 0 4.8005 6.2719 1.9579 C 0 0 0 0 0 0 4.8302 5.1445 1.1078 C 0 0 0 0 0 0 6.0054 4.3617 1.0519 C 0 0 0 0 0 0 7.1285 4.6986 1.8316 C 0 0 0 0 0 0 3.5933 4.7848 0.2821 C 0 0 2 0 0 0 2.8787 5.5898 0.4569 H 0 0 0 0 0 0 2.9087 3.4938 0.7585 C 0 0 1 0 0 0 3.0396 3.3947 1.8374 H 0 0 0 0 0 0 1.3741 3.4546 0.5256 C 0 0 0 0 0 0 1.1118 2.0410 0.0886 C 0 0 0 0 0 0 -0.1384 1.4201 -0.0798 C 0 0 0 0 0 0 -0.1622 0.0729 -0.5041 C 0 0 0 0 0 0 1.0448 -0.6241 -0.7517 C 0 0 0 0 0 0 2.2911 0.0180 -0.5773 C 0 0 0 0 0 0 2.2968 1.3583 -0.1532 C 0 0 0 0 0 0 3.5049 2.2251 0.0937 C 0 0 1 0 0 0 4.1757 1.7184 0.7880 H 0 0 0 0 0 0 4.2166 2.4399 -1.1298 O 0 0 0 0 0 0 4.1665 3.6685 -1.7332 C 0 0 0 0 0 0 3.8670 4.7770 -1.1446 N 0 0 0 0 0 0 4.4919 3.5769 -3.0593 N 0 0 0 0 0 0 8.2441 5.6915 4.4862 H 0 0 0 0 0 0 9.2209 5.8813 3.0238 H 0 0 0 0 0 0 8.3474 7.2641 3.6829 H 0 0 0 0 0 0 5.8815 7.4766 3.3832 H 0 0 0 0 0 0 3.9145 6.8868 2.0155 H 0 0 0 0 0 0 6.0552 3.4996 0.4047 H 0 0 0 0 0 0 8.0183 4.0888 1.7737 H 0 0 0 0 0 0 1.0743 4.1278 -0.2786 H 0 0 0 0 0 0 0.8124 3.7110 1.4240 H 0 0 0 0 0 0 -1.0563 1.9579 0.1082 H 0 0 0 0 0 0 -1.1091 -0.4285 -0.6423 H 0 0 0 0 0 0 1.0131 -1.6535 -1.0779 H 0 0 0 0 0 0 3.2184 -0.5021 -0.7670 H 0 0 0 0 0 0 4.5258 4.3839 -3.6608 H 0 0 0 0 0 0 4.7165 2.7071 -3.5137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 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 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03609924 > 8_S_23_5_10_9 > 10_R_19_8_12_11 > 19_S_21_18_10_20 > -4.48638 > 7.18228e-05 > 1 > 8_S_23_5_10_9 > 10_R_19_8_12_11 > 19_S_21_18_10_20 > 8_S_23_5_10_9 > 10_R_19_8_12_11 > 19_S_21_18_10_20 > ZINC03609924-1756 $$$$ ZINC03610252 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.7463 -0.3542 -3.9392 C 0 0 0 0 0 0 -4.4308 0.4212 -4.0905 C 0 0 0 0 0 0 -4.4318 1.6968 -3.2282 C 0 0 0 0 0 0 -3.1187 2.4859 -3.3796 C 0 0 0 0 0 0 -1.8612 1.6302 -3.0872 C 0 0 0 0 0 0 -1.8924 0.3066 -3.8919 C 0 0 0 0 0 0 -3.2185 -0.4613 -3.7408 C 0 0 0 0 0 0 -1.6084 1.4255 -1.5890 C 0 0 0 0 0 0 -2.3584 0.7798 -0.8574 O 0 0 0 0 0 0 -0.4563 2.0300 -1.2558 N 0 0 0 0 0 0 0.1103 2.5909 -2.3345 C 0 0 0 0 0 0 1.1732 3.2046 -2.3671 O 0 0 0 0 0 0 -0.6626 2.3777 -3.3996 N 0 0 0 0 0 0 0.1644 2.1606 0.0760 C 0 0 0 0 0 0 -0.6949 1.8264 1.2889 C 0 0 0 0 0 0 -0.4896 0.6228 1.9968 C 0 0 0 0 0 0 -1.2874 0.3157 3.1167 C 0 0 0 0 0 0 -2.2928 1.2101 3.5329 C 0 0 0 0 0 0 -2.5007 2.4115 2.8276 C 0 0 0 0 0 0 -1.7048 2.7197 1.7084 C 0 0 0 0 0 0 -1.9131 3.8755 1.0326 F 0 0 0 0 0 0 -6.6015 0.2616 -4.2193 H 0 0 0 0 0 0 -5.7578 -1.2397 -4.5755 H 0 0 0 0 0 0 -5.8973 -0.6831 -2.9102 H 0 0 0 0 0 0 -4.3436 0.7190 -5.1369 H 0 0 0 0 0 0 -4.5890 1.4353 -2.1804 H 0 0 0 0 0 0 -5.2712 2.3348 -3.5076 H 0 0 0 0 0 0 -3.1483 3.3550 -2.7196 H 0 0 0 0 0 0 -3.0629 2.8817 -4.3943 H 0 0 0 0 0 0 -1.7314 0.5201 -4.9492 H 0 0 0 0 0 0 -1.0690 -0.3422 -3.5879 H 0 0 0 0 0 0 -3.3169 -0.8365 -2.7209 H 0 0 0 0 0 0 -3.2016 -1.3421 -4.3839 H 0 0 0 0 0 0 -0.4326 2.7177 -4.3191 H 0 0 0 0 0 0 1.0616 1.5408 0.0926 H 0 0 0 0 0 0 0.5134 3.1870 0.2065 H 0 0 0 0 0 0 0.2738 -0.0722 1.6796 H 0 0 0 0 0 0 -1.1310 -0.6091 3.6534 H 0 0 0 0 0 0 -2.9074 0.9736 4.3891 H 0 0 0 0 0 0 -3.2727 3.0990 3.1388 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 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 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 M END > ZINC03610252 > 7.39583 > 0.000135769 > 1 > ZINC03610252-1757 $$$$ ZINC03612965 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.0866 3.4723 1.6084 C 0 0 0 0 0 0 1.1141 2.0297 1.1478 C 0 0 0 0 0 0 2.0007 1.1122 1.7418 C 0 0 0 0 0 0 2.0273 -0.2259 1.3066 C 0 0 0 0 0 0 1.1748 -0.6775 0.2678 C 0 0 0 0 0 0 0.2885 0.2598 -0.3192 C 0 0 0 0 0 0 0.2608 1.5992 0.1143 C 0 0 0 0 0 0 1.2076 -2.1658 -0.1617 C 0 0 0 0 0 0 0.3106 -2.9442 0.8517 C 0 0 0 0 0 0 0.7808 -2.8926 2.1880 O 0 0 0 0 0 0 0.5557 -2.4214 -1.5570 C 0 0 0 0 0 0 1.1934 -1.7344 -2.6204 O 0 0 0 0 0 0 2.6564 -2.7088 -0.2418 C 0 0 0 0 0 0 3.6763 -1.9105 -0.8185 C 0 0 0 0 0 0 4.9959 -2.3855 -0.9348 C 0 0 0 0 0 0 5.3245 -3.6750 -0.4768 C 0 0 0 0 0 0 4.3238 -4.4833 0.0950 C 0 0 0 0 0 0 3.0039 -4.0064 0.2099 C 0 0 0 0 0 0 6.7434 -4.1903 -0.5995 C 0 0 0 0 0 0 1.7843 4.0678 1.0192 H 0 0 0 0 0 0 0.0894 3.8982 1.4946 H 0 0 0 0 0 0 1.3680 3.5520 2.6588 H 0 0 0 0 0 0 2.6676 1.4302 2.5304 H 0 0 0 0 0 0 2.7226 -0.9102 1.7738 H 0 0 0 0 0 0 -0.3790 -0.0213 -1.1192 H 0 0 0 0 0 0 -0.4186 2.2958 -0.3559 H 0 0 0 0 0 0 -0.6956 -2.5220 0.8444 H 0 0 0 0 0 0 0.1909 -3.9886 0.5626 H 0 0 0 0 0 0 0.9411 -1.9815 2.3972 H 0 0 0 0 0 0 0.5973 -3.4873 -1.7873 H 0 0 0 0 0 0 -0.5037 -2.1636 -1.5589 H 0 0 0 0 0 0 2.1218 -1.9190 -2.5608 H 0 0 0 0 0 0 3.4506 -0.9128 -1.1701 H 0 0 0 0 0 0 5.7539 -1.7529 -1.3743 H 0 0 0 0 0 0 4.5633 -5.4746 0.4523 H 0 0 0 0 0 0 2.2734 -4.6591 0.6626 H 0 0 0 0 0 0 6.8725 -4.7148 -1.5465 H 0 0 0 0 0 0 7.4609 -3.3703 -0.5596 H 0 0 0 0 0 0 6.9778 -4.8808 0.2112 H 0 0 0 0 0 0 1 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 11 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03612965 > 41.0298 > 6.97192e-05 > 1 > ZINC03612965-1758 $$$$ ZINC03613804 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.8734 4.6269 -5.1093 C 0 0 0 0 0 0 2.5426 4.4868 -3.6180 C 0 0 0 0 0 0 1.2607 5.2469 -3.2222 C 0 0 0 0 0 0 0.8596 5.1153 -1.7375 C 0 0 1 0 0 0 0.7502 3.7210 -1.4763 O 0 0 0 0 0 0 0.9637 3.4821 -0.0893 C 0 0 2 0 0 0 0.1346 3.8873 0.4934 H 0 0 0 0 0 0 2.2406 4.2589 0.2445 C 0 0 0 0 0 0 2.1384 5.8145 -0.6537 S 0 0 0 0 0 0 1.0921 1.9777 0.1644 C 0 0 0 0 0 0 -0.1858 1.3728 0.0472 O 0 0 0 0 0 0 -0.3024 0.0759 0.2992 C 0 0 0 0 0 0 0.5993 -0.6705 0.6594 O 0 0 0 0 0 0 -1.6001 -0.2928 0.0946 N 0 0 0 0 0 0 -0.4690 5.8415 -1.4914 C 0 0 0 0 0 0 -0.5206 7.2540 -1.4363 C 0 0 0 0 0 0 -1.7447 7.9207 -1.2333 C 0 0 0 0 0 0 -2.9345 7.1820 -1.0943 C 0 0 0 0 0 0 -2.8992 5.7768 -1.1649 C 0 0 0 0 0 0 -1.6741 5.1117 -1.3677 C 0 0 0 0 0 0 2.0684 4.2341 -5.7313 H 0 0 0 0 0 0 3.0307 5.6707 -5.3829 H 0 0 0 0 0 0 3.7822 4.0785 -5.3589 H 0 0 0 0 0 0 3.3881 4.8484 -3.0327 H 0 0 0 0 0 0 2.4325 3.4293 -3.3751 H 0 0 0 0 0 0 0.4365 4.8817 -3.8364 H 0 0 0 0 0 0 1.3772 6.3019 -3.4723 H 0 0 0 0 0 0 2.3613 4.4229 1.3153 H 0 0 0 0 0 0 3.1161 3.7191 -0.1175 H 0 0 0 0 0 0 1.4762 1.8053 1.1710 H 0 0 0 0 0 0 1.7945 1.5257 -0.5373 H 0 0 0 0 0 0 -2.2462 0.4125 -0.2163 H 0 0 0 0 0 0 -1.8311 -1.2612 0.2432 H 0 0 0 0 0 0 0.3842 7.8335 -1.5496 H 0 0 0 0 0 0 -1.7697 8.9999 -1.1869 H 0 0 0 0 0 0 -3.8739 7.6932 -0.9399 H 0 0 0 0 0 0 -3.8125 5.2081 -1.0676 H 0 0 0 0 0 0 -1.6634 4.0332 -1.4314 H 0 0 0 0 0 0 1 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 1 0 0 0 4 15 1 0 0 0 5 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 28 1 0 0 0 8 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 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03613804 > 4_R_9_5_15_3 > 6_S_5_8_10_7 > -31.0768 > 9.65654e-05 > 1 > 4_R_9_5_15_3 > 6_S_5_8_10_7 > 4_R_9_5_15_3 > 6_S_5_8_10_7 > ZINC03613804-1759 $$$$ ZINC03616230 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.4255 -2.8603 -0.1607 C 0 0 0 0 0 0 -1.0959 -2.1354 -0.1492 C 0 0 0 0 0 0 0.0807 -2.7668 0.0202 C 0 0 0 0 0 0 1.3567 -2.0207 0.0054 C 0 0 0 0 0 0 2.3970 -2.7690 0.0497 N 0 0 0 0 0 0 3.7048 -2.3166 -0.1273 C 0 0 0 0 0 0 4.1741 -1.9076 -1.3951 C 0 0 0 0 0 0 5.5015 -1.4595 -1.5468 C 0 0 0 0 0 0 6.3691 -1.4323 -0.4366 C 0 0 0 0 0 0 5.9127 -1.8627 0.8246 C 0 0 0 0 0 0 4.5874 -2.3105 0.9721 C 0 0 0 0 0 0 4.1284 -2.7429 2.1769 O 0 0 0 0 0 0 1.2316 -0.5143 -0.0773 C 0 0 0 0 0 0 2.3085 0.3979 0.0644 C 0 0 0 0 0 0 2.1305 1.7913 -0.0332 C 0 0 0 0 0 0 0.8339 2.3038 -0.2635 C 0 0 0 0 0 0 -0.2587 1.4279 -0.3699 C 0 0 0 0 0 0 -0.0705 0.0362 -0.2653 C 0 0 0 0 0 0 -1.1570 -0.7632 -0.3265 N 0 0 0 0 0 0 -2.0594 -0.3267 -0.4513 H 0 0 0 0 0 0 3.2566 2.5716 0.1085 O 0 0 0 0 0 0 3.1128 3.9823 0.0340 C 0 0 0 0 0 0 -2.4437 -3.6009 -0.9612 H 0 0 0 0 0 0 -2.5792 -3.3806 0.7854 H 0 0 0 0 0 0 -3.2641 -2.1798 -0.3116 H 0 0 0 0 0 0 0.1421 -3.8378 0.1531 H 0 0 0 0 0 0 3.5152 -1.9298 -2.2507 H 0 0 0 0 0 0 5.8542 -1.1383 -2.5161 H 0 0 0 0 0 0 7.3868 -1.0893 -0.5521 H 0 0 0 0 0 0 6.5765 -1.8543 1.6765 H 0 0 0 0 0 0 3.2521 -3.0730 2.0284 H 0 0 0 0 0 0 3.3100 0.0628 0.2685 H 0 0 0 0 0 0 0.6485 3.3635 -0.3461 H 0 0 0 0 0 0 -1.2461 1.8376 -0.5222 H 0 0 0 0 0 0 2.7331 4.2935 -0.9401 H 0 0 0 0 0 0 2.4533 4.3579 0.8174 H 0 0 0 0 0 0 4.0875 4.4503 0.1720 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 19 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 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 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 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 21 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 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 > ZINC03616230 > 9.50364 > 5.23453e-05 > 1 > ZINC03616230-1760 $$$$ ZINC03619635 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 10.2147 -2.7929 -0.1472 C 0 0 0 0 0 0 8.7368 -2.4840 0.0103 C 0 0 0 0 0 0 8.3425 -1.2426 0.5492 C 0 0 0 0 0 0 6.9783 -0.9336 0.7036 C 0 0 0 0 0 0 5.9835 -1.8587 0.3188 C 0 0 0 0 0 0 6.3843 -3.1041 -0.2126 C 0 0 0 0 0 0 7.7499 -3.4223 -0.3726 C 0 0 0 0 0 0 8.1371 -4.7692 -0.9564 C 0 0 0 0 0 0 4.5542 -1.5363 0.4911 C 0 0 0 0 0 0 3.6643 -2.4557 0.9111 C 0 0 0 0 0 0 4.2132 -0.2408 0.1361 N 0 0 0 0 0 0 2.9099 0.2445 0.1686 N 0 0 0 0 0 0 2.6123 1.4445 -0.3403 C 0 0 0 0 0 0 3.4813 2.1665 -0.8317 O 0 0 0 0 0 0 1.1968 1.8614 -0.2264 C 0 0 0 0 0 0 0.0063 1.0825 -0.1234 C 0 0 0 0 0 0 -1.0300 1.9692 -0.0625 C 0 0 0 0 0 0 -0.5699 3.2456 -0.1292 O 0 0 0 0 0 0 0.7875 3.1722 -0.2368 C 0 0 0 0 0 0 1.4927 4.4854 -0.3351 C 0 0 0 0 0 0 10.4559 -2.9803 -1.1936 H 0 0 0 0 0 0 10.8338 -1.9632 0.1948 H 0 0 0 0 0 0 10.4848 -3.6736 0.4356 H 0 0 0 0 0 0 9.0846 -0.5183 0.8521 H 0 0 0 0 0 0 6.6998 0.0174 1.1334 H 0 0 0 0 0 0 5.6322 -3.8182 -0.5137 H 0 0 0 0 0 0 8.7103 -4.6364 -1.8741 H 0 0 0 0 0 0 8.7422 -5.3330 -0.2465 H 0 0 0 0 0 0 7.2581 -5.3680 -1.1957 H 0 0 0 0 0 0 3.9821 -3.4571 1.1637 H 0 0 0 0 0 0 2.6128 -2.2420 1.0180 H 0 0 0 0 0 0 4.8922 0.3721 -0.3060 H 0 0 0 0 0 0 2.2230 -0.3438 0.6109 H 0 0 0 0 0 0 -0.0838 0.0067 -0.1033 H 0 0 0 0 0 0 -2.1033 1.8706 0.0179 H 0 0 0 0 0 0 1.9714 4.5919 -1.3087 H 0 0 0 0 0 0 0.8001 5.3172 -0.2062 H 0 0 0 0 0 0 2.2655 4.5675 0.4290 H 0 0 0 0 0 0 1 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 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03619635 > -5.062 > 0.000145202 > 1 > ZINC03619635-1761 $$$$ ZINC03619722 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.5159 1.2665 5.8722 C 0 0 0 0 0 0 7.1722 1.7487 6.3787 C 0 0 0 0 0 0 7.0676 2.3069 7.6780 C 0 0 0 0 0 0 5.8241 2.7627 8.1766 C 0 0 0 0 0 0 4.6907 2.6467 7.3492 C 0 0 0 0 0 0 4.8017 2.0939 6.0710 C 0 0 0 0 0 0 6.0267 1.6355 5.5574 C 0 0 0 0 0 0 3.4837 2.1124 5.4813 C 0 0 0 0 0 0 3.1112 1.7020 4.3125 N 0 0 0 0 0 0 1.8141 1.8028 3.9213 N 0 0 0 0 0 0 1.3362 1.4008 2.7366 C 0 0 0 0 0 0 2.0517 0.9238 1.8557 O 0 0 0 0 0 0 -0.1153 1.6209 2.5408 C 0 0 0 0 0 0 -1.1706 1.7393 3.4933 C 0 0 0 0 0 0 -2.3186 1.9172 2.7762 C 0 0 0 0 0 0 -2.0544 1.9103 1.4437 O 0 0 0 0 0 0 -0.7107 1.7219 1.3074 C 0 0 0 0 0 0 -0.2113 1.6726 -0.0996 C 0 0 0 0 0 0 2.7420 2.7252 6.6017 C 0 0 0 0 0 0 3.3829 3.0324 7.6491 N 0 0 0 0 0 0 1.3915 2.9289 6.4446 O 0 0 0 0 0 0 5.7115 3.3600 9.5647 C 0 0 0 0 0 0 8.7204 0.2625 6.2447 H 0 0 0 0 0 0 8.5387 1.2389 4.7823 H 0 0 0 0 0 0 9.3155 1.9276 6.2078 H 0 0 0 0 0 0 7.9509 2.3845 8.2958 H 0 0 0 0 0 0 6.0785 1.2115 4.5645 H 0 0 0 0 0 0 1.1856 2.2177 4.5970 H 0 0 0 0 0 0 -1.1006 1.6938 4.5699 H 0 0 0 0 0 0 -3.3585 2.0512 3.0381 H 0 0 0 0 0 0 0.1791 0.6820 -0.3334 H 0 0 0 0 0 0 0.5930 2.3927 -0.2496 H 0 0 0 0 0 0 -1.0059 1.8997 -0.8103 H 0 0 0 0 0 0 1.1425 3.3343 7.2618 H 0 0 0 0 0 0 5.0166 2.7763 10.1688 H 0 0 0 0 0 0 6.6757 3.3783 10.0727 H 0 0 0 0 0 0 5.3364 4.3818 9.5038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03619722 > 34.0226 > 0.000102824 > 1 > ZINC03619722-1762 $$$$ ZINC03619825 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 11.3253 0.7949 -0.0857 C 0 0 0 0 0 0 9.9139 1.3418 -0.2000 C 0 0 0 0 0 0 8.8931 0.5204 -0.7200 C 0 0 0 0 0 0 7.5769 1.0052 -0.8342 C 0 0 0 0 0 0 7.2564 2.3187 -0.4275 C 0 0 0 0 0 0 8.2846 3.1399 0.0850 C 0 0 0 0 0 0 9.6072 2.6621 0.2048 C 0 0 0 0 0 0 10.6803 3.5753 0.7696 C 0 0 0 0 0 0 5.8778 2.8280 -0.5586 C 0 0 0 0 0 0 5.6208 4.0896 -0.9535 C 0 0 0 0 0 0 4.8952 1.9212 -0.1936 N 0 0 0 0 0 0 3.5387 2.2226 -0.1922 N 0 0 0 0 0 0 2.6506 1.3641 0.3234 C 0 0 0 0 0 0 2.9958 0.2806 0.7966 O 0 0 0 0 0 0 1.2209 1.7438 0.2799 C 0 0 0 0 0 0 0.1069 1.0013 0.5769 C 0 0 0 0 0 0 -1.1124 1.7268 0.4230 C 0 0 0 0 0 0 -0.9140 3.0201 0.0138 C 0 0 0 0 0 0 0.7815 3.3744 -0.1882 S 0 0 0 0 0 0 11.6573 0.8100 0.9525 H 0 0 0 0 0 0 11.3836 -0.2345 -0.4400 H 0 0 0 0 0 0 12.0156 1.3928 -0.6809 H 0 0 0 0 0 0 9.1126 -0.4881 -1.0389 H 0 0 0 0 0 0 6.8138 0.3634 -1.2498 H 0 0 0 0 0 0 8.0504 4.1450 0.4030 H 0 0 0 0 0 0 11.1131 3.1426 1.6717 H 0 0 0 0 0 0 11.4757 3.7264 0.0397 H 0 0 0 0 0 0 10.2754 4.5535 1.0297 H 0 0 0 0 0 0 6.4250 4.7617 -1.2159 H 0 0 0 0 0 0 4.6193 4.4824 -1.0295 H 0 0 0 0 0 0 5.1393 1.0311 0.2308 H 0 0 0 0 0 0 3.2765 3.1062 -0.5995 H 0 0 0 0 0 0 0.1372 -0.0307 0.8969 H 0 0 0 0 0 0 -2.0765 1.2784 0.6178 H 0 0 0 0 0 0 -1.6543 3.7845 -0.1773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 M END > ZINC03619825 > 1.87715 > 9.99458e-05 > 1 > ZINC03619825-1763 $$$$ ZINC03631036 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5440 0.9351 0.0888 C 0 0 0 0 0 0 1.2442 1.7199 0.0622 C 0 0 0 0 0 0 0.0174 1.0244 0.0552 C 0 0 0 0 0 0 -1.2008 1.7278 0.0356 C 0 0 0 0 0 0 -1.2018 3.1370 0.0225 C 0 0 0 0 0 0 0.0228 3.8360 0.0304 C 0 0 0 0 0 0 1.2467 3.1351 0.0505 C 0 0 0 0 0 0 2.5514 3.9120 0.0655 C 0 0 0 0 0 0 -2.5110 3.8962 -0.0127 C 0 0 0 0 0 0 -2.9624 4.1492 -1.4572 C 0 0 0 0 0 0 -4.2187 4.8790 -1.5235 N 0 0 0 0 0 0 -4.9016 5.2383 -2.6217 C 0 0 0 0 0 0 -6.1865 5.8190 -2.4980 C 0 0 0 0 0 0 -6.9107 6.1212 -3.6754 C 0 0 0 0 0 0 -6.3248 5.8675 -4.9324 C 0 0 0 0 0 0 -5.0318 5.3127 -4.9947 C 0 0 0 0 0 0 -6.6991 6.0691 -1.2759 N 0 0 0 0 0 0 3.1508 1.1679 -0.7864 H 0 0 0 0 0 0 3.1182 1.1772 0.9835 H 0 0 0 0 0 0 2.3621 -0.1399 0.0917 H 0 0 0 0 0 0 0.0054 -0.0563 0.0692 H 0 0 0 0 0 0 -2.1285 1.1739 0.0346 H 0 0 0 0 0 0 0.0282 4.9165 0.0252 H 0 0 0 0 0 0 3.1553 3.6630 -0.8074 H 0 0 0 0 0 0 2.3784 4.9882 0.0562 H 0 0 0 0 0 0 3.1255 3.6753 0.9617 H 0 0 0 0 0 0 -3.2626 3.3243 0.5341 H 0 0 0 0 0 0 -2.3855 4.8382 0.5239 H 0 0 0 0 0 0 -2.1937 4.7140 -1.9867 H 0 0 0 0 0 0 -3.0755 3.1975 -1.9790 H 0 0 0 0 0 0 -4.7822 4.9513 -0.6839 H 0 0 0 0 0 0 -7.8999 6.5537 -3.6282 H 0 0 0 0 0 0 -6.8642 6.0999 -5.8424 H 0 0 0 0 0 0 -4.5145 5.0893 -5.9222 H 0 0 0 0 0 0 -6.2009 6.7584 -0.7238 H 0 0 0 0 0 0 -7.6918 6.2721 -1.2391 H 0 0 0 0 0 0 -4.3785 5.0208 -3.8469 N 0 3 0 0 0 0 -3.4476 4.6052 -3.9192 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 9 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 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 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 17 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 34 1 0 0 0 16 37 2 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03631036 > 21.1076 > 0.000114048 > 1 > ZINC03631036-1764 $$$$ ZINC03641076 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9535 3.4292 5.2596 C 0 0 0 0 0 0 -3.6369 3.1053 3.9257 C 0 0 0 0 0 0 -4.9156 2.3298 4.1699 C 0 0 0 0 0 0 -5.2543 1.2902 3.4013 C 0 0 0 0 0 0 -4.3799 0.8805 2.2968 C 0 0 0 0 0 0 -4.8184 -0.0248 1.3128 C 0 0 0 0 0 0 -3.9513 -0.3762 0.2618 C 0 0 0 0 0 0 -4.3751 -1.3032 -0.7882 C 0 0 0 0 0 0 -3.5604 -1.6320 -1.8003 C 0 0 0 0 0 0 -2.2023 -1.0676 -1.8928 C 0 0 0 0 0 0 -1.4382 -1.3501 -2.8120 O 0 0 0 0 0 0 -1.8422 -0.2069 -0.8905 O 0 0 0 0 0 0 -2.6422 0.1592 0.1781 C 0 0 0 0 0 0 -2.1729 1.0707 1.1803 C 0 0 0 0 0 0 -3.0838 1.4476 2.2161 C 0 0 0 0 0 0 -2.6744 2.3439 3.1888 O 0 0 0 0 0 0 -0.7411 1.7025 1.1945 C 0 0 0 0 0 0 -0.8600 3.1961 0.8096 C 0 0 0 0 0 0 0.2907 1.0911 0.2188 C 0 0 0 0 0 0 -0.0983 1.5115 2.5705 C 0 0 0 0 0 0 0.6317 2.4105 3.2539 C 0 0 0 0 0 0 -6.0829 -0.5491 1.3628 O 0 0 0 0 0 0 -3.9373 4.3877 3.1367 C 0 0 0 0 0 0 -2.0191 3.9680 5.0994 H 0 0 0 0 0 0 -3.5879 4.0450 5.8974 H 0 0 0 0 0 0 -2.7132 2.5168 5.8064 H 0 0 0 0 0 0 -5.5429 2.6353 4.9949 H 0 0 0 0 0 0 -6.1535 0.7321 3.6076 H 0 0 0 0 0 0 -5.3680 -1.7240 -0.7304 H 0 0 0 0 0 0 -3.8775 -2.3170 -2.5720 H 0 0 0 0 0 0 -1.3540 3.3079 -0.1561 H 0 0 0 0 0 0 0.1145 3.6772 0.7248 H 0 0 0 0 0 0 -1.4395 3.7642 1.5353 H 0 0 0 0 0 0 1.2813 1.5198 0.3772 H 0 0 0 0 0 0 0.3917 0.0136 0.3550 H 0 0 0 0 0 0 0.0490 1.2925 -0.8249 H 0 0 0 0 0 0 -0.2668 0.5448 3.0237 H 0 0 0 0 0 0 1.0338 2.1637 4.2251 H 0 0 0 0 0 0 0.8404 3.3963 2.8683 H 0 0 0 0 0 0 -6.6053 -0.1752 2.0538 H 0 0 0 0 0 0 -4.3652 4.1575 2.1605 H 0 0 0 0 0 0 -4.6440 5.0258 3.6675 H 0 0 0 0 0 0 -3.0296 4.9670 2.9678 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 1 0 0 0 2 23 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 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 13 1 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 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 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 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03641076 > 18.962 > 9.81004e-05 > 1 > ZINC03641076-1765 $$$$ ZINC03643624 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.4595 -0.8874 0.7938 C 0 0 0 0 0 0 5.8710 0.4683 0.4197 C 0 0 0 0 0 0 6.5240 1.6583 0.4592 C 0 0 0 0 0 0 7.9358 1.7785 0.8150 C 0 0 0 0 0 0 8.5611 2.9622 0.6856 C 0 0 0 0 0 0 7.9276 4.1069 0.2158 N 0 0 0 0 0 0 6.5523 4.0377 0.0013 C 0 0 0 0 0 0 5.8173 2.9044 0.1049 C 0 0 0 0 0 0 4.3527 2.9220 -0.0102 C 0 0 0 0 0 0 3.7343 1.7233 -0.0825 C 0 0 0 0 0 0 4.4543 0.3968 -0.1311 C 0 0 2 0 0 0 4.5316 0.1062 -1.1803 H 0 0 0 0 0 0 3.5179 -0.5423 0.4744 N 0 0 0 0 0 0 2.2888 -0.0076 0.3912 C 0 0 0 0 0 0 2.3262 1.3442 0.0306 C 0 0 0 0 0 0 1.1360 2.0792 -0.1364 C 0 0 0 0 0 0 -0.0956 1.4181 0.0704 C 0 0 0 0 0 0 -0.1270 0.0532 0.4369 C 0 0 0 0 0 0 1.0707 -0.6755 0.5983 C 0 0 0 0 0 0 -1.2710 2.0912 -0.0844 O 0 0 0 0 0 0 3.5527 4.2075 0.1725 C 0 0 0 0 0 0 8.6571 5.3517 0.0354 C 0 0 0 0 0 0 7.4908 -0.8567 1.1321 H 0 0 0 0 0 0 5.8731 -1.3328 1.5975 H 0 0 0 0 0 0 6.4159 -1.5556 -0.0659 H 0 0 0 0 0 0 8.5020 0.9475 1.2012 H 0 0 0 0 0 0 9.6011 3.0926 0.9501 H 0 0 0 0 0 0 6.1120 4.9936 -0.2373 H 0 0 0 0 0 0 3.6486 -1.5346 0.3470 H 0 0 0 0 0 0 1.1642 3.1158 -0.4296 H 0 0 0 0 0 0 -1.0764 -0.4378 0.5921 H 0 0 0 0 0 0 1.0448 -1.7184 0.8757 H 0 0 0 0 0 0 -1.1642 3.0008 -0.3153 H 0 0 0 0 0 0 2.7423 4.0545 0.8842 H 0 0 0 0 0 0 4.1457 5.0217 0.5840 H 0 0 0 0 0 0 3.1340 4.5334 -0.7795 H 0 0 0 0 0 0 8.6211 5.9457 0.9490 H 0 0 0 0 0 0 9.7025 5.1607 -0.2094 H 0 0 0 0 0 0 8.2275 5.9408 -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 11 1 0 0 0 2 3 2 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 27 1 0 0 0 6 7 1 0 0 0 6 22 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 21 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 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 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 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03643624 > 11_R_13_10_2_12 > 35.0164 > 7.25892e-05 > 1 > 11_R_13_10_2_12 > 11_R_13_10_2_12 > ZINC03643624-1766 $$$$ ZINC03646570 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.3280 1.3209 6.4679 C 0 0 0 0 0 0 1.4872 1.7648 5.2657 C 0 0 0 0 0 0 2.1699 1.4551 3.9259 C 0 0 0 0 0 0 1.3278 1.8998 2.7219 C 0 0 0 0 0 0 2.0241 1.5846 1.3751 C 0 0 0 0 0 0 1.2635 1.9867 0.0654 C 0 0 1 0 0 0 -0.0962 1.2451 0.0138 C 0 0 0 0 0 0 -0.1429 0.0277 0.1890 O 0 0 0 0 0 0 -1.2228 1.9132 -0.2358 N 0 0 0 0 0 0 -1.3491 3.2375 -0.3749 C 0 0 0 0 0 0 -2.4620 3.6929 -0.6252 O 0 0 0 0 0 0 -0.2461 4.0168 -0.2119 N 0 0 0 0 0 0 0.9877 3.5197 0.0689 C 0 0 0 0 0 0 1.9367 4.2720 0.3192 O 0 0 0 0 0 0 -0.3868 5.4843 -0.2943 C 0 0 0 0 0 0 2.0478 1.6397 -1.2294 C 0 0 0 0 0 0 3.3160 1.0021 -1.1887 C 0 0 0 0 0 0 4.0134 0.6945 -2.3725 C 0 0 0 0 0 0 3.4611 1.0158 -3.6241 C 0 0 0 0 0 0 2.2073 1.6464 -3.6897 C 0 0 0 0 0 0 1.5093 1.9543 -2.5069 C 0 0 0 0 0 0 2.5106 0.2460 6.4477 H 0 0 0 0 0 0 3.2949 1.8250 6.4821 H 0 0 0 0 0 0 1.8203 1.5526 7.4047 H 0 0 0 0 0 0 1.2925 2.8356 5.3408 H 0 0 0 0 0 0 0.5152 1.2711 5.3066 H 0 0 0 0 0 0 2.3656 0.3837 3.8583 H 0 0 0 0 0 0 3.1425 1.9487 3.8926 H 0 0 0 0 0 0 1.1359 2.9702 2.8084 H 0 0 0 0 0 0 0.3578 1.4036 2.7731 H 0 0 0 0 0 0 2.2269 0.5128 1.3517 H 0 0 0 0 0 0 2.9985 2.0756 1.3837 H 0 0 0 0 0 0 -2.0660 1.3678 -0.3132 H 0 0 0 0 0 0 0.4010 5.9200 -0.9117 H 0 0 0 0 0 0 -1.3295 5.8229 -0.7268 H 0 0 0 0 0 0 -0.3093 5.9234 0.7012 H 0 0 0 0 0 0 3.7893 0.7317 -0.2576 H 0 0 0 0 0 0 4.9775 0.2093 -2.3188 H 0 0 0 0 0 0 3.9984 0.7789 -4.5312 H 0 0 0 0 0 0 1.7801 1.8948 -4.6507 H 0 0 0 0 0 0 0.5491 2.4389 -2.6048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 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 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03646570 > 6_R_13_7_16_5 > -0.37723 > 8.75805e-05 > 1 > 6_R_13_7_16_5 > 6_R_13_7_16_5 > ZINC03646570-1767 $$$$ ZINC03648115 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.9920 -2.6285 -1.0802 C 0 0 0 0 0 0 3.4767 -2.4071 0.3535 C 0 0 0 0 0 0 4.3939 -3.0949 1.3744 C 0 0 0 0 0 0 3.3516 -0.9859 0.6635 N 0 0 0 0 0 0 2.4167 -0.0896 0.1735 C 0 0 0 0 0 0 1.3612 -0.6565 -0.5404 N 0 0 0 0 0 0 1.3220 -1.6529 -0.6632 H 0 0 0 0 0 0 0.3604 0.0589 -1.0899 C 0 0 0 0 0 0 -0.5440 -0.4952 -1.7099 O 0 0 0 0 0 0 0.4578 1.5001 -0.8822 C 0 0 0 0 0 0 1.4997 2.0260 -0.1930 C 0 0 0 0 0 0 2.4841 1.1867 0.3548 N 0 0 0 0 0 0 1.6051 3.5314 0.0369 C 0 0 1 0 0 0 0.6329 3.8203 0.4372 H 0 0 0 0 0 0 2.6356 3.9268 1.1133 C 0 0 0 0 0 0 1.8275 4.3019 -1.2635 C 0 0 0 0 0 0 2.9640 4.0541 -2.0709 C 0 0 0 0 0 0 3.1518 4.7646 -3.2719 C 0 0 0 0 0 0 2.2112 5.7280 -3.6813 C 0 0 0 0 0 0 1.0792 5.9796 -2.8841 C 0 0 0 0 0 0 0.8867 5.2716 -1.6825 C 0 0 0 0 0 0 -0.2146 5.5319 -0.9381 F 0 0 0 0 0 0 3.8901 3.1363 -1.7057 F 0 0 0 0 0 0 4.9781 -2.1847 -1.2227 H 0 0 0 0 0 0 4.0734 -3.6919 -1.3084 H 0 0 0 0 0 0 3.3264 -2.1910 -1.8248 H 0 0 0 0 0 0 2.4896 -2.8638 0.4431 H 0 0 0 0 0 0 4.0154 -2.9732 2.3903 H 0 0 0 0 0 0 4.4598 -4.1665 1.1816 H 0 0 0 0 0 0 5.4074 -2.6928 1.3436 H 0 0 0 0 0 0 4.1118 -0.5974 1.2054 H 0 0 0 0 0 0 -0.3074 2.1423 -1.2923 H 0 0 0 0 0 0 3.6519 3.6736 0.8104 H 0 0 0 0 0 0 2.6043 4.9985 1.3090 H 0 0 0 0 0 0 2.4341 3.4147 2.0545 H 0 0 0 0 0 0 4.0239 4.5644 -3.8769 H 0 0 0 0 0 0 2.3573 6.2713 -4.6033 H 0 0 0 0 0 0 0.3512 6.7165 -3.1907 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 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 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648115 > 13_S_11_16_15_14 > -23.1345 > 7.20796e-05 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648115-1768 $$$$ ZINC03648115 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.3650 -2.6805 -1.4014 C 0 0 0 0 0 0 3.6395 -2.1145 0.0038 C 0 0 0 0 0 0 5.0470 -2.4959 0.4843 C 0 0 0 0 0 0 3.4540 -0.6664 0.0494 N 0 0 0 0 0 0 2.2201 -0.0336 0.0250 C 0 0 0 0 0 0 1.1075 -0.6990 0.0037 N 0 0 0 0 0 0 3.1336 1.8958 -0.0104 H 0 0 0 0 0 0 -0.1215 -0.0253 -0.0276 C 0 0 0 0 0 0 -1.1890 -0.6304 -0.0512 O 0 0 0 0 0 0 -0.0872 1.4371 -0.0321 C 0 0 0 0 0 0 1.1010 2.0715 -0.0086 C 0 0 0 0 0 0 2.2801 1.3490 0.0275 N 0 0 0 0 0 0 1.2458 3.5878 0.0045 C 0 0 1 0 0 0 0.2320 3.9903 0.0137 H 0 0 0 0 0 0 1.8921 4.0804 1.3133 C 0 0 0 0 0 0 1.9522 4.1395 -1.2390 C 0 0 0 0 0 0 3.3332 3.9213 -1.4759 C 0 0 0 0 0 0 3.9524 4.4435 -2.6274 C 0 0 0 0 0 0 3.2050 5.1868 -3.5591 C 0 0 0 0 0 0 1.8333 5.4049 -3.3364 C 0 0 0 0 0 0 1.2102 4.8854 -2.1860 C 0 0 0 0 0 0 -0.1121 5.1114 -2.0011 F 0 0 0 0 0 0 4.0817 3.1951 -0.6078 F 0 0 0 0 0 0 4.0347 -2.2533 -2.1478 H 0 0 0 0 0 0 3.4921 -3.7632 -1.4191 H 0 0 0 0 0 0 2.3410 -2.4776 -1.7188 H 0 0 0 0 0 0 2.9176 -2.5605 0.6919 H 0 0 0 0 0 0 5.2284 -2.1387 1.4987 H 0 0 0 0 0 0 5.1702 -3.5797 0.4994 H 0 0 0 0 0 0 5.8222 -2.0864 -0.1641 H 0 0 0 0 0 0 4.3167 -0.1521 0.1087 H 0 0 0 0 0 0 -1.0189 1.9822 -0.0543 H 0 0 0 0 0 0 2.9155 3.7313 1.4418 H 0 0 0 0 0 0 1.9073 5.1701 1.3525 H 0 0 0 0 0 0 1.3233 3.7334 2.1770 H 0 0 0 0 0 0 5.0053 4.2691 -2.7958 H 0 0 0 0 0 0 3.6805 5.5860 -4.4434 H 0 0 0 0 0 0 1.2503 5.9718 -4.0480 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648115 > 13_S_11_16_15_14 > -34.8795 > 8.06068e-05 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648115-1769 $$$$ ZINC03648115 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.3598 -2.5991 -1.5799 C 0 0 0 0 0 0 3.5384 -2.0815 -0.1448 C 0 0 0 0 0 0 4.9069 -2.4796 0.4248 C 0 0 0 0 0 0 3.3578 -0.6389 -0.0808 N 0 0 0 0 0 0 2.1812 0.0635 -0.0166 C 0 0 0 0 0 0 1.0423 -0.6109 0.0122 N 0 0 0 0 0 0 -2.0109 0.0217 0.0751 H 0 0 0 0 0 0 -0.0857 0.1050 0.0735 C 0 0 0 0 0 0 -1.2719 -0.5596 0.0971 O 0 0 0 0 0 0 -0.0698 1.5030 0.1118 C 0 0 0 0 0 0 1.1986 2.1054 0.0751 C 0 0 0 0 0 0 2.3249 1.3741 0.0112 N 0 0 0 0 0 0 1.3615 3.6158 0.1052 C 0 0 1 0 0 0 0.3578 4.0407 0.0894 H 0 0 0 0 0 0 1.9652 4.0936 1.4388 C 0 0 0 0 0 0 2.0511 4.1184 -1.1648 C 0 0 0 0 0 0 3.4553 4.2844 -1.2657 C 0 0 0 0 0 0 4.0326 4.7211 -2.4740 C 0 0 0 0 0 0 3.2253 4.9884 -3.5948 C 0 0 0 0 0 0 1.8325 4.8141 -3.5060 C 0 0 0 0 0 0 1.2508 4.3780 -2.3009 C 0 0 0 0 0 0 -0.0924 4.2085 -2.2436 F 0 0 0 0 0 0 4.2773 4.0366 -0.2200 F 0 0 0 0 0 0 4.0936 -2.1645 -2.2590 H 0 0 0 0 0 0 3.4661 -3.6834 -1.6216 H 0 0 0 0 0 0 2.3669 -2.3567 -1.9614 H 0 0 0 0 0 0 2.7673 -2.5367 0.4798 H 0 0 0 0 0 0 5.0163 -2.1443 1.4569 H 0 0 0 0 0 0 5.0291 -3.5633 0.4218 H 0 0 0 0 0 0 5.7253 -2.0534 -0.1564 H 0 0 0 0 0 0 4.1730 -0.0493 -0.0890 H 0 0 0 0 0 0 -0.9696 2.0967 0.1566 H 0 0 0 0 0 0 2.9342 3.6369 1.6367 H 0 0 0 0 0 0 2.0845 5.1764 1.4565 H 0 0 0 0 0 0 1.3171 3.8150 2.2696 H 0 0 0 0 0 0 5.1040 4.8449 -2.5354 H 0 0 0 0 0 0 3.6738 5.3197 -4.5200 H 0 0 0 0 0 0 1.2045 5.0089 -4.3633 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 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 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 32 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648115 > 13_S_11_16_15_14 > -143.524 > 6.38025e-05 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648115-1770 $$$$ ZINC03648119 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.9175 -4.5241 0.6349 C 0 0 0 0 0 0 4.8482 -3.0136 0.8794 C 0 0 0 0 0 0 3.6150 -2.3779 0.2254 C 0 0 0 0 0 0 3.5587 -0.9434 0.4641 N 0 0 0 0 0 0 2.5853 -0.0710 0.0143 C 0 0 0 0 0 0 1.5559 -0.6532 -0.7262 N 0 0 0 0 0 0 1.5599 -1.6427 -0.8997 H 0 0 0 0 0 0 0.5217 0.0406 -1.2410 C 0 0 0 0 0 0 -0.3605 -0.5259 -1.8815 O 0 0 0 0 0 0 0.5557 1.4744 -0.9711 C 0 0 0 0 0 0 1.5758 2.0159 -0.2617 C 0 0 0 0 0 0 2.5980 1.1983 0.2482 N 0 0 0 0 0 0 1.6145 3.5131 0.0336 C 0 0 1 0 0 0 0.6299 3.7416 0.4424 H 0 0 0 0 0 0 2.6242 3.9060 1.1306 C 0 0 0 0 0 0 1.8052 4.3480 -1.2315 C 0 0 0 0 0 0 2.9559 4.1898 -2.0413 C 0 0 0 0 0 0 3.1143 4.9588 -3.2100 C 0 0 0 0 0 0 2.1299 5.8921 -3.5846 C 0 0 0 0 0 0 0.9834 6.0547 -2.7850 C 0 0 0 0 0 0 0.8202 5.2879 -1.6156 C 0 0 0 0 0 0 -0.2959 5.4628 -0.8681 F 0 0 0 0 0 0 3.9237 3.3031 -1.7089 F 0 0 0 0 0 0 5.8005 -4.9548 1.1077 H 0 0 0 0 0 0 4.0426 -5.0312 1.0433 H 0 0 0 0 0 0 4.9692 -4.7500 -0.4308 H 0 0 0 0 0 0 5.7555 -2.5481 0.4912 H 0 0 0 0 0 0 4.8358 -2.8269 1.9543 H 0 0 0 0 0 0 2.7084 -2.8416 0.6183 H 0 0 0 0 0 0 3.6321 -2.5605 -0.8506 H 0 0 0 0 0 0 4.3315 -0.5558 0.9876 H 0 0 0 0 0 0 -0.2387 2.0990 -1.3518 H 0 0 0 0 0 0 3.6515 3.7112 0.8216 H 0 0 0 0 0 0 2.5451 4.9657 1.3724 H 0 0 0 0 0 0 2.4432 3.3450 2.0477 H 0 0 0 0 0 0 3.9978 4.8266 -3.8173 H 0 0 0 0 0 0 2.2536 6.4803 -4.4820 H 0 0 0 0 0 0 0.2219 6.7678 -3.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 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 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648119 > 13_S_11_16_15_14 > -27.5366 > 0.000147148 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648119-1771 $$$$ ZINC03648119 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.1099 -4.0407 -0.1988 C 0 0 0 0 0 0 4.9579 -2.5169 -0.1676 C 0 0 0 0 0 0 3.4877 -2.0836 -0.0971 C 0 0 0 0 0 0 3.3520 -0.6387 -0.0682 N 0 0 0 0 0 0 2.1812 0.0669 -0.0077 C 0 0 0 0 0 0 1.0441 -0.6095 0.0227 N 0 0 0 0 0 0 -2.0097 0.0219 0.0812 H 0 0 0 0 0 0 -0.0845 0.1062 0.0812 C 0 0 0 0 0 0 -1.2704 -0.5588 0.1077 O 0 0 0 0 0 0 -0.0692 1.5046 0.1138 C 0 0 0 0 0 0 1.1989 2.1077 0.0745 C 0 0 0 0 0 0 2.3257 1.3769 0.0135 N 0 0 0 0 0 0 1.3606 3.6184 0.0987 C 0 0 1 0 0 0 0.3566 4.0425 0.0820 H 0 0 0 0 0 0 1.9647 4.1017 1.4302 C 0 0 0 0 0 0 2.0488 4.1170 -1.1736 C 0 0 0 0 0 0 3.4528 4.2848 -1.2759 C 0 0 0 0 0 0 4.0287 4.7179 -2.4861 C 0 0 0 0 0 0 3.2204 4.9798 -3.6075 C 0 0 0 0 0 0 1.8279 4.8036 -3.5173 C 0 0 0 0 0 0 1.2476 4.3711 -2.3102 C 0 0 0 0 0 0 -0.0954 4.1999 -2.2515 F 0 0 0 0 0 0 4.2757 4.0423 -0.2297 F 0 0 0 0 0 0 6.1607 -4.3270 -0.2488 H 0 0 0 0 0 0 4.6828 -4.4971 0.6948 H 0 0 0 0 0 0 4.6066 -4.4688 -1.0663 H 0 0 0 0 0 0 5.4259 -2.0931 -1.0572 H 0 0 0 0 0 0 5.5016 -2.1213 0.6914 H 0 0 0 0 0 0 3.0097 -2.4950 0.7933 H 0 0 0 0 0 0 2.9341 -2.4672 -0.9555 H 0 0 0 0 0 0 4.1769 -0.0632 -0.0813 H 0 0 0 0 0 0 -0.9694 2.0979 0.1564 H 0 0 0 0 0 0 2.9343 3.6466 1.6292 H 0 0 0 0 0 0 2.0830 5.1847 1.4437 H 0 0 0 0 0 0 1.3174 3.8257 2.2624 H 0 0 0 0 0 0 5.0999 4.8432 -2.5486 H 0 0 0 0 0 0 3.6679 5.3083 -4.5342 H 0 0 0 0 0 0 1.1992 4.9944 -4.3749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 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 32 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648119 > 13_S_11_16_15_14 > -150.453 > 7.69635e-05 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648119-1772 $$$$ ZINC03648119 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.1741 -4.1034 -0.0286 C 0 0 0 0 0 0 5.0461 -2.5773 -0.0197 C 0 0 0 0 0 0 3.5810 -2.1225 -0.0119 C 0 0 0 0 0 0 3.4570 -0.6722 -0.0037 N 0 0 0 0 0 0 2.2300 -0.0331 0.0030 C 0 0 0 0 0 0 1.1168 -0.6972 0.0043 N 0 0 0 0 0 0 3.1479 1.8945 -0.0457 H 0 0 0 0 0 0 -0.1113 -0.0204 0.0054 C 0 0 0 0 0 0 -1.1804 -0.6230 0.0092 O 0 0 0 0 0 0 -0.0739 1.4421 0.0026 C 0 0 0 0 0 0 1.1159 2.0741 0.0002 C 0 0 0 0 0 0 2.2942 1.3491 0.0078 N 0 0 0 0 0 0 1.2640 3.5902 0.0141 C 0 0 1 0 0 0 0.2515 3.9945 0.0476 H 0 0 0 0 0 0 1.9410 4.0779 1.3091 C 0 0 0 0 0 0 1.9429 4.1441 -1.2436 C 0 0 0 0 0 0 3.3176 3.9237 -1.5129 C 0 0 0 0 0 0 3.9114 4.4484 -2.6766 C 0 0 0 0 0 0 3.1445 5.1963 -3.5885 C 0 0 0 0 0 0 1.7787 5.4167 -3.3336 C 0 0 0 0 0 0 1.1810 4.8948 -2.1709 C 0 0 0 0 0 0 -0.1361 5.1231 -1.9549 F 0 0 0 0 0 0 4.0842 3.1930 -0.6645 F 0 0 0 0 0 0 6.2207 -4.4088 -0.0341 H 0 0 0 0 0 0 4.7039 -4.5431 0.8517 H 0 0 0 0 0 0 4.6974 -4.5333 -0.9103 H 0 0 0 0 0 0 5.5555 -2.1729 -0.8954 H 0 0 0 0 0 0 5.5619 -2.1826 0.8568 H 0 0 0 0 0 0 3.0650 -2.5246 0.8622 H 0 0 0 0 0 0 3.0585 -2.5154 -0.8863 H 0 0 0 0 0 0 4.3344 -0.1807 0.0050 H 0 0 0 0 0 0 -1.0047 1.9892 0.0031 H 0 0 0 0 0 0 2.9665 3.7269 1.4131 H 0 0 0 0 0 0 1.9590 5.1674 1.3510 H 0 0 0 0 0 0 1.3916 3.7295 2.1846 H 0 0 0 0 0 0 4.9598 4.2723 -2.8697 H 0 0 0 0 0 0 3.6005 5.5974 -4.4822 H 0 0 0 0 0 0 1.1808 5.9872 -4.0298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 M END > ZINC03648119 > 13_S_11_16_15_14 > -41.8143 > 0.000129528 > 1 > 13_S_11_16_15_14 > 13_S_11_16_15_14 > ZINC03648119-1773 $$$$ ZINC03648127 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9201 -2.9639 -0.3621 C 0 0 0 0 0 0 -0.7324 -2.0429 -0.6572 C 0 0 0 0 0 0 -1.0610 -0.5715 -0.3754 C 0 0 0 0 0 0 0.0670 0.3034 -0.6557 N 0 0 0 0 0 0 -0.0034 1.6736 -0.4731 C 0 0 0 0 0 0 1.1689 2.3502 -0.7913 N 0 0 0 0 0 0 1.9800 1.8595 -1.1227 H 0 0 0 0 0 0 1.3111 3.6851 -0.6847 C 0 0 0 0 0 0 2.3816 4.2109 -0.9860 O 0 0 0 0 0 0 0.1287 4.4113 -0.2005 C 0 0 0 0 0 0 -1.0011 3.7113 0.1007 C 0 0 0 0 0 0 -1.0392 2.3161 -0.0481 N 0 0 0 0 0 0 -2.2725 4.3871 0.6092 C 0 0 0 0 0 0 -3.4401 3.4538 0.8961 C 0 0 0 0 0 0 -4.3672 3.1425 -0.1219 C 0 0 0 0 0 0 -5.4346 2.2618 0.1387 C 0 0 0 0 0 0 -5.5817 1.6865 1.4159 C 0 0 0 0 0 0 -4.6582 1.9958 2.4333 C 0 0 0 0 0 0 -3.5899 2.8762 2.1755 C 0 0 0 0 0 0 -2.7124 3.1653 3.1666 F 0 0 0 0 0 0 -4.2424 3.6894 -1.3552 F 0 0 0 0 0 0 0.2588 5.9230 -0.0693 C 0 0 0 0 0 0 -2.7829 -2.7032 -0.9760 H 0 0 0 0 0 0 -1.6681 -4.0045 -0.5679 H 0 0 0 0 0 0 -2.2213 -2.8956 0.6838 H 0 0 0 0 0 0 -0.4388 -2.1644 -1.7008 H 0 0 0 0 0 0 0.1193 -2.3556 -0.0514 H 0 0 0 0 0 0 -1.3553 -0.4453 0.6683 H 0 0 0 0 0 0 -1.9130 -0.2542 -0.9800 H 0 0 0 0 0 0 0.8923 -0.1681 -0.9896 H 0 0 0 0 0 0 -2.0355 4.9377 1.5200 H 0 0 0 0 0 0 -2.5918 5.1283 -0.1240 H 0 0 0 0 0 0 -6.1379 2.0307 -0.6477 H 0 0 0 0 0 0 -6.4004 1.0107 1.6145 H 0 0 0 0 0 0 -4.7630 1.5597 3.4158 H 0 0 0 0 0 0 0.5056 6.3583 -1.0381 H 0 0 0 0 0 0 -0.6448 6.4089 0.2928 H 0 0 0 0 0 0 1.0671 6.1659 0.6212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 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 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 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 21 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 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03648127 > -26.5109 > 7.35531e-05 > 1 > ZINC03648127-1774 $$$$ ZINC03648127 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9325 -2.9973 -1.5776 C 0 0 0 0 0 0 -0.6955 -2.1333 -1.3142 C 0 0 0 0 0 0 -1.0617 -0.6703 -1.0344 C 0 0 0 0 0 0 0.1193 0.1418 -0.7850 N 0 0 0 0 0 0 0.1472 1.4854 -0.4846 C 0 0 0 0 0 0 1.2714 2.0537 -0.2101 N 0 0 0 0 0 0 -1.9443 1.6841 -0.7087 H 0 0 0 0 0 0 1.3068 3.4200 0.1043 C 0 0 0 0 0 0 2.3785 3.9726 0.3425 O 0 0 0 0 0 0 0.0279 4.1604 0.1369 C 0 0 0 0 0 0 -1.1058 3.4889 -0.1825 C 0 0 0 0 0 0 -1.0654 2.1439 -0.5011 N 0 0 0 0 0 0 -2.5034 4.0934 -0.2557 C 0 0 0 0 0 0 -3.4797 3.5076 0.7541 C 0 0 0 0 0 0 -4.0615 2.2386 0.5381 C 0 0 0 0 0 0 -4.9678 1.7036 1.4730 C 0 0 0 0 0 0 -5.2985 2.4326 2.6317 C 0 0 0 0 0 0 -4.7188 3.6969 2.8531 C 0 0 0 0 0 0 -3.8128 4.2334 1.9184 C 0 0 0 0 0 0 -3.2651 5.4505 2.1453 F 0 0 0 0 0 0 -3.7333 1.5186 -0.5638 F 0 0 0 0 0 0 0.0645 5.6392 0.5003 C 0 0 0 0 0 0 -2.4896 -2.6368 -2.4430 H 0 0 0 0 0 0 -1.6493 -4.0318 -1.7741 H 0 0 0 0 0 0 -2.6059 -2.9957 -0.7199 H 0 0 0 0 0 0 -0.0299 -2.1907 -2.1770 H 0 0 0 0 0 0 -0.1453 -2.5469 -0.4675 H 0 0 0 0 0 0 -1.7229 -0.6130 -0.1680 H 0 0 0 0 0 0 -1.6060 -0.2572 -1.8852 H 0 0 0 0 0 0 1.0072 -0.3417 -0.7816 H 0 0 0 0 0 0 -2.4806 5.1785 -0.1691 H 0 0 0 0 0 0 -2.8995 3.9119 -1.2557 H 0 0 0 0 0 0 -5.4063 0.7313 1.3006 H 0 0 0 0 0 0 -5.9930 2.0229 3.3508 H 0 0 0 0 0 0 -4.9658 4.2614 3.7407 H 0 0 0 0 0 0 0.9036 5.8578 1.1623 H 0 0 0 0 0 0 0.1835 6.2425 -0.3992 H 0 0 0 0 0 0 -0.8331 5.9559 1.0280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 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 21 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 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03648127 > -35.3873 > 0.000112133 > 1 > ZINC03648127-1775 $$$$ ZINC03648127 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8178 -3.0017 -1.4239 C 0 0 0 0 0 0 -0.6315 -2.0897 -1.0968 C 0 0 0 0 0 0 -1.0580 -0.6262 -0.9238 C 0 0 0 0 0 0 0.0707 0.2324 -0.6128 N 0 0 0 0 0 0 0.0310 1.5819 -0.3895 C 0 0 0 0 0 0 1.1918 2.1425 -0.1195 N 0 0 0 0 0 0 2.2475 4.9492 0.6429 H 0 0 0 0 0 0 1.1880 3.4613 0.1063 C 0 0 0 0 0 0 2.3776 4.0513 0.3973 O 0 0 0 0 0 0 0.0082 4.2264 0.0552 C 0 0 0 0 0 0 -1.1723 3.5033 -0.2346 C 0 0 0 0 0 0 -1.1441 2.1800 -0.4613 N 0 0 0 0 0 0 -2.5521 4.1398 -0.3140 C 0 0 0 0 0 0 -3.5270 3.5043 0.6604 C 0 0 0 0 0 0 -4.5467 2.6453 0.1986 C 0 0 0 0 0 0 -5.4248 2.0363 1.1158 C 0 0 0 0 0 0 -5.2884 2.2814 2.4963 C 0 0 0 0 0 0 -4.2725 3.1409 2.9580 C 0 0 0 0 0 0 -3.3937 3.7504 2.0423 C 0 0 0 0 0 0 -2.4256 4.5815 2.4964 F 0 0 0 0 0 0 -4.7010 2.4081 -1.1258 F 0 0 0 0 0 0 -0.0028 5.7303 0.3033 C 0 0 0 0 0 0 -2.3047 -2.6968 -2.3508 H 0 0 0 0 0 0 -1.4933 -4.0357 -1.5431 H 0 0 0 0 0 0 -2.5643 -2.9767 -0.6294 H 0 0 0 0 0 0 0.1092 -2.1672 -1.8941 H 0 0 0 0 0 0 -0.1486 -2.4445 -0.1852 H 0 0 0 0 0 0 -1.7944 -0.5348 -0.1239 H 0 0 0 0 0 0 -1.5350 -0.2569 -1.8329 H 0 0 0 0 0 0 0.9924 -0.1657 -0.5450 H 0 0 0 0 0 0 -2.5185 5.2080 -0.1111 H 0 0 0 0 0 0 -2.9163 4.0387 -1.3362 H 0 0 0 0 0 0 -6.2019 1.3792 0.7536 H 0 0 0 0 0 0 -5.9610 1.8112 3.1986 H 0 0 0 0 0 0 -4.1616 3.3342 4.0151 H 0 0 0 0 0 0 0.9928 6.1539 0.4244 H 0 0 0 0 0 0 -0.4678 6.2486 -0.5359 H 0 0 0 0 0 0 -0.5703 5.9583 1.2065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 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 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 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 21 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 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03648127 > -146.426 > 8.85309e-05 > 1 > ZINC03648127-1776 $$$$ ZINC03648136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.6127 -0.0729 0.4485 C 0 0 0 0 0 0 -2.6604 1.1507 1.3738 C 0 0 0 0 0 0 -1.5111 2.1422 1.1201 C 0 0 1 0 0 0 -1.5353 2.4311 0.0669 H 0 0 0 0 0 0 -1.6934 3.4189 1.9619 C 0 0 0 0 0 0 -0.2211 1.5102 1.3791 N 0 0 0 0 0 0 0.9927 2.0206 0.9447 C 0 0 0 0 0 0 2.0933 1.2512 1.3055 N 0 0 0 0 0 0 1.9851 0.4057 1.8364 H 0 0 0 0 0 0 3.3621 1.5679 0.9835 C 0 0 0 0 0 0 4.2834 0.8333 1.3371 O 0 0 0 0 0 0 3.5296 2.8090 0.2140 C 0 0 0 0 0 0 2.4259 3.5359 -0.1177 C 0 0 0 0 0 0 1.1462 3.1060 0.2635 N 0 0 0 0 0 0 2.5070 4.8418 -0.9045 C 0 0 0 0 0 0 1.1736 5.5296 -1.1628 C 0 0 0 0 0 0 0.4517 5.2606 -2.3457 C 0 0 0 0 0 0 -0.7946 5.8769 -2.5691 C 0 0 0 0 0 0 -1.3276 6.7631 -1.6128 C 0 0 0 0 0 0 -0.6092 7.0331 -0.4319 C 0 0 0 0 0 0 0.6374 6.4186 -0.2062 C 0 0 0 0 0 0 1.3153 6.6899 0.9351 F 0 0 0 0 0 0 0.9500 4.4120 -3.2770 F 0 0 0 0 0 0 4.9539 3.2004 -0.1563 C 0 0 0 0 0 0 -2.6309 0.2292 -0.5993 H 0 0 0 0 0 0 -1.7135 -0.6681 0.6061 H 0 0 0 0 0 0 -3.4715 -0.7224 0.6197 H 0 0 0 0 0 0 -2.6615 0.8276 2.4159 H 0 0 0 0 0 0 -3.6124 1.6607 1.2173 H 0 0 0 0 0 0 -1.6490 3.2060 3.0302 H 0 0 0 0 0 0 -0.9243 4.1600 1.7404 H 0 0 0 0 0 0 -2.6545 3.8906 1.7560 H 0 0 0 0 0 0 -0.2956 0.6306 1.8650 H 0 0 0 0 0 0 3.1546 5.5350 -0.3669 H 0 0 0 0 0 0 2.9924 4.6452 -1.8608 H 0 0 0 0 0 0 -1.3384 5.6635 -3.4775 H 0 0 0 0 0 0 -2.2840 7.2343 -1.7851 H 0 0 0 0 0 0 -1.0099 7.7112 0.3070 H 0 0 0 0 0 0 5.4171 2.4031 -0.7384 H 0 0 0 0 0 0 5.0161 4.1163 -0.7402 H 0 0 0 0 0 0 5.5460 3.3399 0.7487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 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 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03648136 > 3_R_6_2_5_4 > -25.227 > 7.67028e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03648136-1777 $$$$ ZINC03648136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.0623 0.6197 0.7105 C 0 0 0 0 0 0 -2.6541 1.2874 2.0308 C 0 0 0 0 0 0 -1.4044 2.1754 1.8930 C 0 0 1 0 0 0 -1.5998 2.9048 1.1052 H 0 0 0 0 0 0 -1.1322 2.9367 3.2035 C 0 0 0 0 0 0 -0.2525 1.3710 1.4964 N 0 0 0 0 0 0 0.9524 1.7966 0.9780 C 0 0 0 0 0 0 1.8918 0.9402 0.7605 N 0 0 0 0 0 0 0.3115 3.8023 0.8806 H 0 0 0 0 0 0 3.1153 1.3648 0.2227 C 0 0 0 0 0 0 4.0235 0.5575 0.0383 O 0 0 0 0 0 0 3.2715 2.7973 -0.1072 C 0 0 0 0 0 0 2.2384 3.6311 0.1677 C 0 0 0 0 0 0 1.0652 3.1459 0.7152 N 0 0 0 0 0 0 2.2352 5.1401 -0.0488 C 0 0 0 0 0 0 1.1827 5.6160 -1.0393 C 0 0 0 0 0 0 1.5550 5.9563 -2.3579 C 0 0 0 0 0 0 0.5842 6.4004 -3.2760 C 0 0 0 0 0 0 -0.7643 6.5075 -2.8837 C 0 0 0 0 0 0 -1.1411 6.1668 -1.5702 C 0 0 0 0 0 0 -0.1714 5.7222 -0.6517 C 0 0 0 0 0 0 -0.5477 5.3751 0.6044 F 0 0 0 0 0 0 2.8472 5.8594 -2.7498 F 0 0 0 0 0 0 4.5933 3.2561 -0.7095 C 0 0 0 0 0 0 -3.2500 1.3627 -0.0650 H 0 0 0 0 0 0 -2.2898 -0.0562 0.3427 H 0 0 0 0 0 0 -3.9744 0.0359 0.8370 H 0 0 0 0 0 0 -2.4962 0.5247 2.7951 H 0 0 0 0 0 0 -3.4907 1.8942 2.3811 H 0 0 0 0 0 0 -0.9281 2.2509 4.0268 H 0 0 0 0 0 0 -0.2776 3.6079 3.1177 H 0 0 0 0 0 0 -1.9903 3.5466 3.4885 H 0 0 0 0 0 0 -0.3430 0.3752 1.6479 H 0 0 0 0 0 0 2.0418 5.6198 0.9116 H 0 0 0 0 0 0 3.2165 5.5096 -0.3418 H 0 0 0 0 0 0 0.8807 6.6576 -4.2827 H 0 0 0 0 0 0 -1.5074 6.8477 -3.5905 H 0 0 0 0 0 0 -2.1749 6.2424 -1.2657 H 0 0 0 0 0 0 5.0739 2.4478 -1.2623 H 0 0 0 0 0 0 4.4596 4.0735 -1.4159 H 0 0 0 0 0 0 5.2747 3.5717 0.0798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03648136 > 3_R_6_2_5_4 > -32.5669 > 5.81609e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03648136-1778 $$$$ ZINC03648136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.7966 0.6156 0.3722 C 0 0 0 0 0 0 -2.5834 1.2440 1.7566 C 0 0 0 0 0 0 -1.3701 2.1892 1.8096 C 0 0 1 0 0 0 -1.4917 2.9465 1.0326 H 0 0 0 0 0 0 -1.2861 2.9108 3.1630 C 0 0 0 0 0 0 -0.1399 1.4627 1.5313 N 0 0 0 0 0 0 1.0214 1.9455 0.9860 C 0 0 0 0 0 0 1.9483 1.0394 0.7485 N 0 0 0 0 0 0 4.7702 0.9365 -0.5171 H 0 0 0 0 0 0 3.0941 1.4720 0.2097 C 0 0 0 0 0 0 4.0542 0.5454 -0.0503 O 0 0 0 0 0 0 3.3153 2.8287 -0.0909 C 0 0 0 0 0 0 2.2390 3.6980 0.2015 C 0 0 0 0 0 0 1.0994 3.2416 0.7446 N 0 0 0 0 0 0 2.2679 5.1954 -0.0666 C 0 0 0 0 0 0 1.1240 5.6318 -0.9635 C 0 0 0 0 0 0 1.1466 5.3015 -2.3339 C 0 0 0 0 0 0 0.0749 5.6710 -3.1689 C 0 0 0 0 0 0 -1.0254 6.3713 -2.6368 C 0 0 0 0 0 0 -1.0487 6.7039 -1.2682 C 0 0 0 0 0 0 0.0226 6.3354 -0.4318 C 0 0 0 0 0 0 -0.0112 6.6745 0.8790 F 0 0 0 0 0 0 2.2031 4.6345 -2.8567 F 0 0 0 0 0 0 4.6196 3.3303 -0.6993 C 0 0 0 0 0 0 -2.9155 1.3839 -0.3922 H 0 0 0 0 0 0 -1.9547 -0.0134 0.0818 H 0 0 0 0 0 0 -3.6916 -0.0064 0.3612 H 0 0 0 0 0 0 -2.4841 0.4585 2.5072 H 0 0 0 0 0 0 -3.4821 1.8024 2.0226 H 0 0 0 0 0 0 -1.1463 2.2085 3.9851 H 0 0 0 0 0 0 -0.4524 3.6141 3.1794 H 0 0 0 0 0 0 -2.1935 3.4818 3.3609 H 0 0 0 0 0 0 -0.1384 0.4638 1.6513 H 0 0 0 0 0 0 2.2199 5.7148 0.8903 H 0 0 0 0 0 0 3.2008 5.5064 -0.5318 H 0 0 0 0 0 0 0.1003 5.4122 -4.2174 H 0 0 0 0 0 0 -1.8494 6.6523 -3.2763 H 0 0 0 0 0 0 -1.8885 7.2414 -0.8526 H 0 0 0 0 0 0 5.3820 2.5573 -0.7806 H 0 0 0 0 0 0 4.4399 3.7234 -1.7009 H 0 0 0 0 0 0 5.0407 4.1279 -0.0865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 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 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03648136 > 3_R_6_2_5_4 > -143.242 > 9.97607e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03648136-1779 $$$$ ZINC03648139 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.2947 5.9187 -0.2304 C 0 0 0 0 0 0 0.1779 4.4004 -0.2516 C 0 0 0 0 0 0 -0.9511 3.7155 0.0838 C 0 0 0 0 0 0 -0.9770 2.3137 0.0362 N 0 0 0 0 0 0 0.0638 1.6488 -0.3386 C 0 0 0 0 0 0 1.2353 2.3100 -0.6912 N 0 0 0 0 0 0 2.0517 1.8029 -0.9820 H 0 0 0 0 0 0 1.3701 3.6499 -0.6710 C 0 0 0 0 0 0 2.4415 4.1607 -0.9942 O 0 0 0 0 0 0 0.1436 0.2670 -0.4319 N 0 0 0 0 0 0 -0.9663 -0.6326 -0.1326 C 0 0 0 0 0 0 -2.0563 -0.5755 -1.2188 C 0 0 0 0 0 0 -0.4591 -2.0682 0.0618 C 0 0 0 0 0 0 -2.2379 4.4133 0.5181 C 0 0 0 0 0 0 -3.4073 3.4890 0.8275 C 0 0 0 0 0 0 -4.2656 3.0609 -0.2084 C 0 0 0 0 0 0 -5.3309 2.1840 0.0724 C 0 0 0 0 0 0 -5.5446 1.7290 1.3881 C 0 0 0 0 0 0 -4.6899 2.1549 2.4234 C 0 0 0 0 0 0 -3.6235 3.0315 2.1453 C 0 0 0 0 0 0 -2.8123 3.4322 3.1537 F 0 0 0 0 0 0 -4.0747 3.4894 -1.4795 F 0 0 0 0 0 0 0.5267 6.2855 -1.2307 H 0 0 0 0 0 0 -0.6096 6.4204 0.1078 H 0 0 0 0 0 0 1.1079 6.2179 0.4317 H 0 0 0 0 0 0 0.9894 -0.2045 -0.7110 H 0 0 0 0 0 0 -1.4118 -0.3042 0.8092 H 0 0 0 0 0 0 -1.6668 -0.8630 -2.1956 H 0 0 0 0 0 0 -2.8829 -1.2451 -0.9799 H 0 0 0 0 0 0 -2.4779 0.4263 -1.3129 H 0 0 0 0 0 0 0.2793 -2.1216 0.8628 H 0 0 0 0 0 0 -1.2776 -2.7357 0.3350 H 0 0 0 0 0 0 -0.0028 -2.4633 -0.8465 H 0 0 0 0 0 0 -2.0269 5.0209 1.3985 H 0 0 0 0 0 0 -2.5434 5.1048 -0.2677 H 0 0 0 0 0 0 -5.9810 1.8629 -0.7279 H 0 0 0 0 0 0 -6.3616 1.0560 1.6026 H 0 0 0 0 0 0 -4.8459 1.8110 3.4352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 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 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 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 M END > ZINC03648139 > -22.1469 > 8.6526e-05 > 1 > ZINC03648139-1780 $$$$ ZINC03648139 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.0733 5.6370 0.3918 C 0 0 0 0 0 0 0.0311 4.1386 0.1209 C 0 0 0 0 0 0 -1.1064 3.4537 -0.1532 C 0 0 0 0 0 0 -1.0718 2.0918 -0.3898 N 0 0 0 0 0 0 0.1384 1.4313 -0.3445 C 0 0 0 0 0 0 1.2657 2.0104 -0.1061 N 0 0 0 0 0 0 -1.9500 1.6183 -0.5659 H 0 0 0 0 0 0 1.3070 3.3922 0.1289 C 0 0 0 0 0 0 2.3816 3.9535 0.3313 O 0 0 0 0 0 0 0.1043 0.0698 -0.5656 N 0 0 0 0 0 0 -1.0259 -0.7474 -0.9971 C 0 0 0 0 0 0 -1.3781 -0.4948 -2.4744 C 0 0 0 0 0 0 -0.7290 -2.2343 -0.7554 C 0 0 0 0 0 0 -2.5010 4.0597 -0.2626 C 0 0 0 0 0 0 -3.4879 3.5197 0.7619 C 0 0 0 0 0 0 -4.0837 2.2514 0.5847 C 0 0 0 0 0 0 -4.9999 1.7576 1.5326 C 0 0 0 0 0 0 -5.3264 2.5280 2.6655 C 0 0 0 0 0 0 -4.7325 3.7920 2.8482 C 0 0 0 0 0 0 -3.8165 4.2870 1.9004 C 0 0 0 0 0 0 -3.2548 5.5042 2.0896 F 0 0 0 0 0 0 -3.7586 1.4927 -0.4917 F 0 0 0 0 0 0 0.9279 5.8984 1.0174 H 0 0 0 0 0 0 0.1662 6.1843 -0.5456 H 0 0 0 0 0 0 -0.8122 5.9823 0.9225 H 0 0 0 0 0 0 0.9952 -0.4052 -0.5033 H 0 0 0 0 0 0 -1.8883 -0.4829 -0.3831 H 0 0 0 0 0 0 -0.5421 -0.7403 -3.1308 H 0 0 0 0 0 0 -2.2290 -1.1028 -2.7842 H 0 0 0 0 0 0 -1.6443 0.5461 -2.6595 H 0 0 0 0 0 0 -0.5145 -2.4287 0.2964 H 0 0 0 0 0 0 -1.5832 -2.8545 -1.0301 H 0 0 0 0 0 0 0.1263 -2.5761 -1.3398 H 0 0 0 0 0 0 -2.4751 5.1472 -0.2174 H 0 0 0 0 0 0 -2.8885 3.8402 -1.2583 H 0 0 0 0 0 0 -5.4488 0.7853 1.3902 H 0 0 0 0 0 0 -6.0283 2.1501 3.3947 H 0 0 0 0 0 0 -4.9760 4.3878 3.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 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 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 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 M END > ZINC03648139 > -29.0264 > 7.9216e-05 > 1 > ZINC03648139-1781 $$$$ ZINC03648139 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.0114 5.7411 0.2827 C 0 0 0 0 0 0 0.0231 4.2341 0.0546 C 0 0 0 0 0 0 -1.1566 3.5074 -0.2281 C 0 0 0 0 0 0 -1.1282 2.1812 -0.4346 N 0 0 0 0 0 0 0.0461 1.5818 -0.3541 C 0 0 0 0 0 0 1.2063 2.1476 -0.0890 N 0 0 0 0 0 0 2.2613 4.9650 0.6345 H 0 0 0 0 0 0 1.2024 3.4694 0.1187 C 0 0 0 0 0 0 2.3915 4.0630 0.4043 O 0 0 0 0 0 0 0.0911 0.2257 -0.5569 N 0 0 0 0 0 0 -1.0134 -0.6760 -0.8503 C 0 0 0 0 0 0 -1.3812 -0.6381 -2.3412 C 0 0 0 0 0 0 -0.6800 -2.1033 -0.3949 C 0 0 0 0 0 0 -2.5357 4.1431 -0.3233 C 0 0 0 0 0 0 -3.5188 3.5121 0.6455 C 0 0 0 0 0 0 -4.5278 2.6425 0.1802 C 0 0 0 0 0 0 -5.4130 2.0373 1.0931 C 0 0 0 0 0 0 -5.2942 2.2968 2.4726 C 0 0 0 0 0 0 -4.2888 3.1667 2.9377 C 0 0 0 0 0 0 -3.4028 3.7724 2.0263 C 0 0 0 0 0 0 -2.4443 4.6132 2.4831 F 0 0 0 0 0 0 -4.6649 2.3913 -1.1436 F 0 0 0 0 0 0 1.0065 6.1662 0.4023 H 0 0 0 0 0 0 -0.4503 6.2482 -0.5651 H 0 0 0 0 0 0 -0.5599 5.9807 1.1805 H 0 0 0 0 0 0 1.0181 -0.1569 -0.4732 H 0 0 0 0 0 0 -1.8773 -0.3325 -0.2781 H 0 0 0 0 0 0 -0.5477 -0.9532 -2.9695 H 0 0 0 0 0 0 -2.2265 -1.2932 -2.5534 H 0 0 0 0 0 0 -1.6683 0.3687 -2.6476 H 0 0 0 0 0 0 -0.4573 -2.1343 0.6724 H 0 0 0 0 0 0 -1.5218 -2.7741 -0.5698 H 0 0 0 0 0 0 0.1802 -2.5065 -0.9302 H 0 0 0 0 0 0 -2.5041 5.2123 -0.1255 H 0 0 0 0 0 0 -2.8908 4.0364 -1.3481 H 0 0 0 0 0 0 -6.1818 1.3719 0.7283 H 0 0 0 0 0 0 -5.9722 1.8294 3.1716 H 0 0 0 0 0 0 -4.1912 3.3708 3.9940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 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 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 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 M END > ZINC03648139 > -139.572 > 8.32104e-05 > 1 > ZINC03648139-1782 $$$$ ZINC03648153 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.1891 0.9246 1.0213 C 0 0 0 0 0 0 -2.6686 1.4964 -0.3101 C 0 0 0 0 0 0 -3.6186 2.5721 -0.8550 C 0 0 0 0 0 0 -1.3156 2.0273 -0.1770 N 0 0 0 0 0 0 -0.1857 1.2366 -0.0247 C 0 0 0 0 0 0 0.9934 1.9634 0.1454 N 0 0 0 0 0 0 0.9882 2.9678 0.1496 H 0 0 0 0 0 0 2.2046 1.3941 0.3140 C 0 0 0 0 0 0 3.2080 2.0886 0.4554 O 0 0 0 0 0 0 2.2007 -0.0654 0.3134 C 0 0 0 0 0 0 1.0388 -0.7422 0.1523 C 0 0 0 0 0 0 -0.1681 -0.0571 -0.0319 N 0 0 0 0 0 0 0.9812 -2.2575 0.1505 C 0 0 0 0 0 0 1.1243 -2.8547 1.5394 C 0 0 0 0 0 0 2.3976 -3.2166 2.0300 C 0 0 0 0 0 0 2.5310 -3.7603 3.3219 C 0 0 0 0 0 0 1.3939 -3.9459 4.1318 C 0 0 0 0 0 0 0.1221 -3.5864 3.6452 C 0 0 0 0 0 0 -0.0143 -3.0424 2.3535 C 0 0 0 0 0 0 -1.2465 -2.7068 1.9028 F 0 0 0 0 0 0 3.5014 -3.0421 1.2645 F 0 0 0 0 0 0 -4.1968 0.5239 0.9084 H 0 0 0 0 0 0 -2.5620 0.1066 1.3791 H 0 0 0 0 0 0 -3.2188 1.6846 1.8024 H 0 0 0 0 0 0 -2.6335 0.6813 -1.0363 H 0 0 0 0 0 0 -3.2783 2.9477 -1.8208 H 0 0 0 0 0 0 -4.6202 2.1662 -1.0034 H 0 0 0 0 0 0 -3.7055 3.4191 -0.1736 H 0 0 0 0 0 0 -1.2682 3.0337 -0.1912 H 0 0 0 0 0 0 3.1317 -0.5954 0.4509 H 0 0 0 0 0 0 0.0385 -2.5877 -0.2883 H 0 0 0 0 0 0 1.7650 -2.6449 -0.5012 H 0 0 0 0 0 0 3.5104 -4.0325 3.6874 H 0 0 0 0 0 0 1.4969 -4.3624 5.1231 H 0 0 0 0 0 0 -0.7554 -3.7257 4.2594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648153 > -22.6704 > 5.35421e-05 > 1 > ZINC03648153-1783 $$$$ ZINC03648153 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3777 0.7833 1.8300 C 0 0 0 0 0 0 -2.4302 1.0116 0.3082 C 0 0 0 0 0 0 -3.7097 1.7627 -0.0869 C 0 0 0 0 0 0 -1.2533 1.7326 -0.1679 N 0 0 0 0 0 0 0.0458 1.2748 -0.2485 C 0 0 0 0 0 0 1.0088 2.1122 -0.4541 N 0 0 0 0 0 0 -0.5402 -0.7346 0.0480 H 0 0 0 0 0 0 2.3333 1.6516 -0.5299 C 0 0 0 0 0 0 3.2688 2.4191 -0.7335 O 0 0 0 0 0 0 2.5618 0.2152 -0.3548 C 0 0 0 0 0 0 1.5104 -0.6000 -0.1412 C 0 0 0 0 0 0 0.2259 -0.0886 -0.1021 N 0 0 0 0 0 0 1.6277 -2.1028 0.0470 C 0 0 0 0 0 0 1.0733 -2.6022 1.3739 C 0 0 0 0 0 0 1.9530 -2.9562 2.4203 C 0 0 0 0 0 0 1.4439 -3.4217 3.6477 C 0 0 0 0 0 0 0.0534 -3.5368 3.8395 C 0 0 0 0 0 0 -0.8285 -3.1819 2.8006 C 0 0 0 0 0 0 -0.3206 -2.7160 1.5731 C 0 0 0 0 0 0 -1.1803 -2.3523 0.5895 F 0 0 0 0 0 0 3.2923 -2.8502 2.2529 F 0 0 0 0 0 0 -3.2534 0.2320 2.1745 H 0 0 0 0 0 0 -1.4997 0.2089 2.1263 H 0 0 0 0 0 0 -2.3486 1.7285 2.3738 H 0 0 0 0 0 0 -2.4563 0.0402 -0.1883 H 0 0 0 0 0 0 -3.7717 1.8960 -1.1679 H 0 0 0 0 0 0 -4.5991 1.2118 0.2215 H 0 0 0 0 0 0 -3.7582 2.7498 0.3748 H 0 0 0 0 0 0 -1.3747 2.7255 -0.3182 H 0 0 0 0 0 0 3.5718 -0.1645 -0.3946 H 0 0 0 0 0 0 1.0992 -2.6013 -0.7667 H 0 0 0 0 0 0 2.6714 -2.4036 -0.0561 H 0 0 0 0 0 0 2.1271 -3.6894 4.4409 H 0 0 0 0 0 0 -0.3344 -3.8941 4.7825 H 0 0 0 0 0 0 -1.8962 -3.2635 2.9438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648153 > -32.1035 > 8.55859e-05 > 1 > ZINC03648153-1784 $$$$ ZINC03648153 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.9992 0.9024 1.3512 C 0 0 0 0 0 0 -2.5701 1.3334 -0.0597 C 0 0 0 0 0 0 -3.5638 2.3362 -0.6620 C 0 0 0 0 0 0 -1.2238 1.8870 -0.0558 N 0 0 0 0 0 0 -0.0305 1.2104 -0.0332 C 0 0 0 0 0 0 1.0475 1.9726 -0.0004 N 0 0 0 0 0 0 4.1386 1.5801 0.1433 H 0 0 0 0 0 0 2.2314 1.3471 0.0338 C 0 0 0 0 0 0 3.3600 2.1041 0.0763 O 0 0 0 0 0 0 2.3290 -0.0480 0.0320 C 0 0 0 0 0 0 1.1134 -0.7501 -0.0061 C 0 0 0 0 0 0 -0.0661 -0.1126 -0.0425 N 0 0 0 0 0 0 1.0657 -2.2635 0.0172 C 0 0 0 0 0 0 1.0416 -2.7938 1.4374 C 0 0 0 0 0 0 2.2461 -2.9366 2.1572 C 0 0 0 0 0 0 2.2260 -3.4045 3.4850 C 0 0 0 0 0 0 1.0017 -3.7307 4.1002 C 0 0 0 0 0 0 -0.2022 -3.5905 3.3825 C 0 0 0 0 0 0 -0.1839 -3.1234 2.0543 C 0 0 0 0 0 0 -1.3494 -3.0061 1.3759 F 0 0 0 0 0 0 3.4301 -2.6287 1.5755 F 0 0 0 0 0 0 -3.9978 0.4651 1.3408 H 0 0 0 0 0 0 -2.3212 0.1480 1.7531 H 0 0 0 0 0 0 -3.0099 1.7445 2.0436 H 0 0 0 0 0 0 -2.5572 0.4469 -0.6966 H 0 0 0 0 0 0 -3.2789 2.6110 -1.6783 H 0 0 0 0 0 0 -4.5661 1.9093 -0.7108 H 0 0 0 0 0 0 -3.6228 3.2502 -0.0701 H 0 0 0 0 0 0 -1.1129 2.8871 -0.0472 H 0 0 0 0 0 0 3.2724 -0.5715 0.0713 H 0 0 0 0 0 0 0.1871 -2.6095 -0.5287 H 0 0 0 0 0 0 1.9301 -2.6651 -0.5116 H 0 0 0 0 0 0 3.1532 -3.5103 4.0293 H 0 0 0 0 0 0 0.9854 -4.0879 5.1197 H 0 0 0 0 0 0 -1.1455 -3.8396 3.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648153 > -143.222 > 8.82121e-05 > 1 > ZINC03648153-1785 $$$$ ZINC03648155 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.1940 1.9043 -0.4953 C 0 0 0 0 0 0 -3.7972 2.5111 -0.3330 C 0 0 0 0 0 0 -2.7104 1.4344 -0.2202 C 0 0 0 0 0 0 -1.3844 2.0121 -0.0660 N 0 0 0 0 0 0 -0.2497 1.2294 0.0620 C 0 0 0 0 0 0 0.9280 1.9608 0.2205 N 0 0 0 0 0 0 0.9180 2.9652 0.2358 H 0 0 0 0 0 0 2.1448 1.3961 0.3610 C 0 0 0 0 0 0 3.1467 2.0942 0.4941 O 0 0 0 0 0 0 2.1485 -0.0633 0.3399 C 0 0 0 0 0 0 0.9874 -0.7450 0.1927 C 0 0 0 0 0 0 -0.2274 -0.0641 0.0423 N 0 0 0 0 0 0 0.9415 -2.2609 0.1626 C 0 0 0 0 0 0 1.1448 -2.8885 1.5307 C 0 0 0 0 0 0 2.4413 -3.2360 1.9684 C 0 0 0 0 0 0 2.6303 -3.8083 3.2409 C 0 0 0 0 0 0 1.5258 -4.0379 4.0839 C 0 0 0 0 0 0 0.2309 -3.6946 3.6496 C 0 0 0 0 0 0 0.0391 -3.1220 2.3775 C 0 0 0 0 0 0 -1.2147 -2.8046 1.9760 F 0 0 0 0 0 0 3.5143 -3.0210 1.1701 F 0 0 0 0 0 0 -5.9522 2.6839 -0.5731 H 0 0 0 0 0 0 -5.2551 1.2904 -1.3946 H 0 0 0 0 0 0 -5.4514 1.2744 0.3570 H 0 0 0 0 0 0 -3.7857 3.1442 0.5554 H 0 0 0 0 0 0 -3.5900 3.1597 -1.1853 H 0 0 0 0 0 0 -2.7182 0.7984 -1.1075 H 0 0 0 0 0 0 -2.9136 0.7829 0.6320 H 0 0 0 0 0 0 -1.3654 3.0189 -0.0440 H 0 0 0 0 0 0 3.0856 -0.5890 0.4482 H 0 0 0 0 0 0 -0.0146 -2.5903 -0.2466 H 0 0 0 0 0 0 1.7023 -2.6275 -0.5274 H 0 0 0 0 0 0 3.6270 -4.0687 3.5659 H 0 0 0 0 0 0 1.6713 -4.4765 5.0603 H 0 0 0 0 0 0 -0.6222 -3.8684 4.2890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648155 > -27.1787 > 9.45844e-05 > 1 > ZINC03648155-1786 $$$$ ZINC03648155 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8909 1.1651 0.5966 C 0 0 0 0 0 0 -3.6193 1.9555 0.2737 C 0 0 0 0 0 0 -2.3775 1.0566 0.2232 C 0 0 0 0 0 0 -1.1753 1.8163 -0.0832 N 0 0 0 0 0 0 0.1062 1.3234 -0.1903 C 0 0 0 0 0 0 1.0857 2.1353 -0.4174 N 0 0 0 0 0 0 -0.5197 -0.6745 0.1348 H 0 0 0 0 0 0 2.3957 1.6408 -0.5244 C 0 0 0 0 0 0 3.3462 2.3845 -0.7460 O 0 0 0 0 0 0 2.5898 0.1978 -0.3626 C 0 0 0 0 0 0 1.5231 -0.5898 -0.1225 C 0 0 0 0 0 0 0.2543 -0.0445 -0.0424 N 0 0 0 0 0 0 1.6056 -2.0972 0.0483 C 0 0 0 0 0 0 1.0745 -2.5997 1.3837 C 0 0 0 0 0 0 1.9730 -3.0025 2.3960 C 0 0 0 0 0 0 1.4860 -3.4745 3.6298 C 0 0 0 0 0 0 0.0989 -3.5478 3.8620 C 0 0 0 0 0 0 -0.8016 -3.1441 2.8574 C 0 0 0 0 0 0 -0.3159 -2.6711 1.6236 C 0 0 0 0 0 0 -1.1925 -2.2615 0.6731 F 0 0 0 0 0 0 3.3095 -2.9384 2.1892 F 0 0 0 0 0 0 -5.7601 1.8229 0.6269 H 0 0 0 0 0 0 -5.0819 0.3990 -0.1556 H 0 0 0 0 0 0 -4.8147 0.6724 1.5664 H 0 0 0 0 0 0 -3.4833 2.7349 1.0252 H 0 0 0 0 0 0 -3.7485 2.4638 -0.6832 H 0 0 0 0 0 0 -2.5127 0.2822 -0.5337 H 0 0 0 0 0 0 -2.2456 0.5528 1.1823 H 0 0 0 0 0 0 -1.2876 2.8146 -0.1956 H 0 0 0 0 0 0 3.5872 -0.2090 -0.4355 H 0 0 0 0 0 0 1.0427 -2.5729 -0.7559 H 0 0 0 0 0 0 2.6378 -2.4237 -0.0872 H 0 0 0 0 0 0 2.1834 -3.7797 4.3966 H 0 0 0 0 0 0 -0.2722 -3.9099 4.8099 H 0 0 0 0 0 0 -1.8666 -3.1932 3.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648155 > -38.2072 > 7.47396e-05 > 1 > ZINC03648155-1787 $$$$ ZINC03648155 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.0887 1.7111 -0.1297 C 0 0 0 0 0 0 -3.6904 2.3356 -0.1033 C 0 0 0 0 0 0 -2.5832 1.2739 -0.0785 C 0 0 0 0 0 0 -1.2610 1.8730 -0.0533 N 0 0 0 0 0 0 -0.0654 1.2085 -0.0120 C 0 0 0 0 0 0 1.0061 1.9775 0.0384 N 0 0 0 0 0 0 4.0977 1.6022 0.2160 H 0 0 0 0 0 0 2.1930 1.3588 0.0856 C 0 0 0 0 0 0 3.3166 2.1220 0.1449 O 0 0 0 0 0 0 2.2984 -0.0357 0.0787 C 0 0 0 0 0 0 1.0875 -0.7453 0.0234 C 0 0 0 0 0 0 -0.0959 -0.1144 -0.0236 N 0 0 0 0 0 0 1.0512 -2.2596 0.0312 C 0 0 0 0 0 0 1.0610 -2.8097 1.4443 C 0 0 0 0 0 0 2.2814 -2.9583 2.1357 C 0 0 0 0 0 0 2.2920 -3.4467 3.4563 C 0 0 0 0 0 0 1.0827 -3.7884 4.0925 C 0 0 0 0 0 0 -0.1368 -3.6435 3.4028 C 0 0 0 0 0 0 -0.1492 -3.1558 2.0819 C 0 0 0 0 0 0 -1.3293 -3.0351 1.4300 F 0 0 0 0 0 0 3.4515 -2.6372 1.5336 F 0 0 0 0 0 0 -5.8597 2.4818 -0.1466 H 0 0 0 0 0 0 -5.2239 1.0858 -1.0127 H 0 0 0 0 0 0 -5.2588 1.0895 0.7500 H 0 0 0 0 0 0 -3.6039 2.9807 0.7723 H 0 0 0 0 0 0 -3.5687 2.9764 -0.9778 H 0 0 0 0 0 0 -2.6546 0.6268 -0.9540 H 0 0 0 0 0 0 -2.6897 0.6305 0.7964 H 0 0 0 0 0 0 -1.1720 2.8751 -0.0348 H 0 0 0 0 0 0 3.2447 -0.5534 0.1244 H 0 0 0 0 0 0 0.1647 -2.6067 -0.5011 H 0 0 0 0 0 0 1.9075 -2.6474 -0.5206 H 0 0 0 0 0 0 3.2312 -3.5566 3.9788 H 0 0 0 0 0 0 1.0900 -4.1616 5.1063 H 0 0 0 0 0 0 -1.0687 -3.9051 3.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03648155 > -149.995 > 0.00010775 > 1 > ZINC03648155-1788 $$$$ 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 > ZINC03652769-1789 $$$$ ZINC03661716 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.7940 -0.6586 0.0074 C 0 0 0 0 0 0 -5.4507 -1.0784 0.0017 C 0 0 0 0 0 0 -4.4254 -0.1178 0.0127 C 0 0 0 0 0 0 -4.7185 1.2917 0.0284 C 0 0 0 0 0 0 -6.0774 1.6776 0.0327 C 0 0 0 0 0 0 -7.1138 0.7173 0.0228 C 0 0 0 0 0 0 -8.5672 1.1730 0.0288 C 0 0 0 0 0 0 -9.3133 0.7028 1.2932 C 0 0 0 0 0 0 -10.7717 1.1913 1.2987 C 0 0 0 0 0 0 -11.5124 0.7499 0.0259 C 0 0 0 0 0 0 -10.7732 1.2196 -1.2377 C 0 0 0 0 0 0 -9.3149 0.7311 -1.2448 C 0 0 0 0 0 0 -3.4572 1.9723 0.0329 C 0 0 0 0 0 0 -2.5062 1.0260 0.0265 C 0 0 0 0 0 0 -3.0383 -0.2419 0.0080 N 0 0 0 0 0 0 -2.5033 -1.0930 -0.0219 H 0 0 0 0 0 0 -1.2129 1.5841 0.0234 C 0 0 0 0 0 0 -1.3673 2.9224 0.0297 C 0 0 0 0 0 0 -2.8448 3.3379 0.0365 C 0 0 0 0 0 0 -0.0711 0.8067 0.0401 N 0 0 0 0 0 0 1.1453 1.4856 0.2210 O 0 0 0 0 0 0 -7.5821 -1.3981 -0.0004 H 0 0 0 0 0 0 -5.2155 -2.1312 -0.0107 H 0 0 0 0 0 0 -6.3105 2.7311 0.0440 H 0 0 0 0 0 0 -8.5681 2.2642 0.0409 H 0 0 0 0 0 0 -9.2987 -0.3855 1.3568 H 0 0 0 0 0 0 -8.7991 1.0693 2.1826 H 0 0 0 0 0 0 -10.7921 2.2793 1.3758 H 0 0 0 0 0 0 -11.2873 0.8107 2.1811 H 0 0 0 0 0 0 -12.5293 1.1442 0.0309 H 0 0 0 0 0 0 -11.6039 -0.3372 0.0139 H 0 0 0 0 0 0 -10.7937 2.3090 -1.2905 H 0 0 0 0 0 0 -11.2900 0.8587 -2.1277 H 0 0 0 0 0 0 -8.8018 1.1172 -2.1265 H 0 0 0 0 0 0 -9.3004 -0.3556 -1.3326 H 0 0 0 0 0 0 -0.5636 3.6435 0.0454 H 0 0 0 0 0 0 -3.0936 3.9047 0.9339 H 0 0 0 0 0 0 -3.1007 3.9144 -0.8525 H 0 0 0 0 0 0 -0.0779 -0.1188 0.4492 H 0 0 0 0 0 0 1.5104 1.6076 -0.6448 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 15 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 24 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 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 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 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03661716 > 39.7952 > 8.7749e-05 > 1 > ZINC03661716-1790 $$$$ ZINC03668721 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.3611 3.5323 -1.7473 C 0 0 0 0 0 0 -2.3735 3.3820 -0.6084 C 0 0 0 0 0 0 -2.8207 2.9907 0.6713 C 0 0 0 0 0 0 -1.9023 2.8545 1.7310 C 0 0 0 0 0 0 -0.5364 3.1126 1.5141 C 0 0 0 0 0 0 -0.0867 3.5122 0.2397 C 0 0 0 0 0 0 -1.0035 3.6417 -0.8221 C 0 0 0 0 0 0 1.6328 3.8475 -0.0056 S 0 0 0 0 0 0 1.7986 5.6365 -0.2984 C 0 0 0 0 0 0 1.1031 6.3879 0.8477 C 0 0 0 0 0 0 3.2964 5.9783 -0.2615 C 0 0 0 0 0 0 1.1008 6.2493 -1.8642 S 0 0 0 0 0 0 2.0987 5.6016 -3.1733 C 0 0 0 0 0 0 2.0988 4.2229 -3.4633 C 0 0 0 0 0 0 2.9086 3.7195 -4.5028 C 0 0 0 0 0 0 3.7161 4.6019 -5.2513 C 0 0 0 0 0 0 3.7102 5.9814 -4.9655 C 0 0 0 0 0 0 2.9001 6.4806 -3.9291 C 0 0 0 0 0 0 2.8880 7.8145 -3.6486 O 0 0 0 0 0 0 2.9174 2.2355 -4.8072 C 0 0 0 0 0 0 0.3579 2.9808 2.5344 O 0 0 0 0 0 0 -2.8888 3.3107 -2.7049 H 0 0 0 0 0 0 -4.2054 2.8532 -1.6244 H 0 0 0 0 0 0 -3.7429 4.5529 -1.7815 H 0 0 0 0 0 0 -3.8683 2.7925 0.8475 H 0 0 0 0 0 0 -2.2443 2.5520 2.7099 H 0 0 0 0 0 0 -0.6575 3.9453 -1.7984 H 0 0 0 0 0 0 1.4750 6.0670 1.8213 H 0 0 0 0 0 0 1.2655 7.4635 0.7724 H 0 0 0 0 0 0 0.0250 6.2256 0.8381 H 0 0 0 0 0 0 3.8522 5.4291 -1.0219 H 0 0 0 0 0 0 3.4693 7.0414 -0.4319 H 0 0 0 0 0 0 3.7372 5.7244 0.7030 H 0 0 0 0 0 0 1.4827 3.5510 -2.8853 H 0 0 0 0 0 0 4.3430 4.2271 -6.0477 H 0 0 0 0 0 0 4.3261 6.6573 -5.5405 H 0 0 0 0 0 0 2.2460 7.9863 -2.9725 H 0 0 0 0 0 0 1.9521 1.7841 -4.5759 H 0 0 0 0 0 0 3.1286 2.0543 -5.8616 H 0 0 0 0 0 0 3.6815 1.7343 -4.2125 H 0 0 0 0 0 0 1.2341 3.1279 2.2036 H 0 0 0 0 0 0 1 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 21 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 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 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 34 1 0 0 0 15 16 1 0 0 0 15 20 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 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03668721 > -17.7875 > 0.000137013 > 1 > ZINC03668721-1791 $$$$ ZINC03695689 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.2192 1.4478 -0.2056 C 0 0 0 0 0 0 -0.8457 1.6270 1.1816 C 0 0 0 0 0 0 -2.1788 0.9402 1.2784 C 0 0 0 0 0 0 -2.4913 -0.3336 1.8371 C 0 0 0 0 0 0 -3.8375 -0.4458 1.6358 C 0 0 0 0 0 0 -4.2760 0.7012 0.9915 N 0 0 0 0 0 0 -3.2452 1.5490 0.7840 N 0 0 0 0 0 0 -5.5758 1.0652 0.5621 C 0 0 0 0 0 0 -6.3961 0.1404 -0.1189 C 0 0 0 0 0 0 -7.6850 0.5160 -0.5482 C 0 0 0 0 0 0 -8.1735 1.8226 -0.3105 C 0 0 0 0 0 0 -7.3413 2.7473 0.3626 C 0 0 0 0 0 0 -6.0522 2.3734 0.7918 C 0 0 0 0 0 0 -9.5252 2.2147 -0.7615 N 0 3 0 0 0 0 -9.9020 3.3604 -0.5365 O 0 0 0 0 0 0 -10.2092 1.3741 -1.3371 O 0 5 0 0 0 0 -4.6995 -1.4739 2.0051 N 0 0 0 0 0 0 -4.1540 -2.8208 2.0355 C 0 0 0 0 0 0 -3.3156 -3.1059 3.2962 C 0 0 0 0 0 0 -2.2821 -2.0267 3.6918 C 0 0 0 0 0 0 -1.5759 -1.3216 2.5184 C 0 0 0 0 0 0 -0.0644 0.3926 -0.4313 H 0 0 0 0 0 0 0.7450 1.9517 -0.2682 H 0 0 0 0 0 0 -0.8658 1.8632 -0.9794 H 0 0 0 0 0 0 -0.1656 1.2465 1.9428 H 0 0 0 0 0 0 -0.9624 2.6909 1.3912 H 0 0 0 0 0 0 -6.0312 -0.8545 -0.3300 H 0 0 0 0 0 0 -8.2997 -0.2027 -1.0710 H 0 0 0 0 0 0 -7.6894 3.7531 0.5495 H 0 0 0 0 0 0 -5.4218 3.0902 1.2992 H 0 0 0 0 0 0 -5.6859 -1.3681 1.8194 H 0 0 0 0 0 0 -3.5414 -2.9719 1.1445 H 0 0 0 0 0 0 -4.9710 -3.5401 1.9657 H 0 0 0 0 0 0 -2.7975 -4.0537 3.1452 H 0 0 0 0 0 0 -3.9828 -3.2701 4.1432 H 0 0 0 0 0 0 -1.5330 -2.4961 4.3302 H 0 0 0 0 0 0 -2.7650 -1.2732 4.3161 H 0 0 0 0 0 0 -1.2014 -2.0618 1.8112 H 0 0 0 0 0 0 -0.6942 -0.8137 2.9080 H 0 0 0 0 0 0 1 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 2 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03695689 > 16.8014 > 7.24283e-05 > 1 > ZINC03695689-1792 $$$$ ZINC03698226 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.1125 8.3437 0.7430 C 0 0 0 0 0 0 2.8687 7.3311 0.0094 N 0 0 0 0 0 0 4.0039 7.8592 -0.7442 C 0 0 0 0 0 0 2.5461 6.0116 0.0278 C 0 0 0 0 0 0 1.6469 5.4953 0.9910 C 0 0 0 0 0 0 1.3125 4.1272 1.0091 C 0 0 0 0 0 0 1.8700 3.2390 0.0678 C 0 0 0 0 0 0 2.7635 3.7460 -0.8957 C 0 0 0 0 0 0 3.0987 5.1136 -0.9160 C 0 0 0 0 0 0 1.5172 1.8257 0.0828 C 0 0 0 0 0 0 2.2818 0.6887 0.0776 C 0 0 0 0 0 0 1.2926 -0.3386 0.0848 C 0 0 0 0 0 0 0.0486 0.0881 0.0831 N 0 0 0 0 0 0 0.1977 1.4266 0.0887 N 0 0 0 0 0 0 -0.5955 2.0513 0.0694 H 0 0 0 0 0 0 1.5693 -1.6435 0.0847 N 0 0 0 0 0 0 2.7505 -2.1900 0.7286 C 0 0 0 0 0 0 4.0186 -2.0471 -0.1325 C 0 0 0 0 0 0 4.2356 -0.6629 -0.7824 C 0 0 0 0 0 0 3.7862 0.5351 0.0729 C 0 0 0 0 0 0 2.3608 8.3106 1.8045 H 0 0 0 0 0 0 2.3187 9.3517 0.3809 H 0 0 0 0 0 0 1.0393 8.1812 0.6344 H 0 0 0 0 0 0 4.8806 7.2214 -0.6231 H 0 0 0 0 0 0 3.7632 7.9164 -1.8065 H 0 0 0 0 0 0 4.2894 8.8574 -0.4101 H 0 0 0 0 0 0 1.2083 6.1359 1.7404 H 0 0 0 0 0 0 0.6335 3.7570 1.7629 H 0 0 0 0 0 0 3.1879 3.0822 -1.6345 H 0 0 0 0 0 0 3.7786 5.4584 -1.6796 H 0 0 0 0 0 0 0.7376 -2.2137 0.1014 H 0 0 0 0 0 0 2.8910 -1.6812 1.6839 H 0 0 0 0 0 0 2.5770 -3.2403 0.9655 H 0 0 0 0 0 0 4.8788 -2.2875 0.4932 H 0 0 0 0 0 0 4.0082 -2.8013 -0.9203 H 0 0 0 0 0 0 5.2959 -0.5617 -1.0156 H 0 0 0 0 0 0 3.7190 -0.6249 -1.7427 H 0 0 0 0 0 0 4.1691 0.4271 1.0878 H 0 0 0 0 0 0 4.2608 1.4326 -0.3203 H 0 0 0 0 0 0 1 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 14 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 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03698226 > -15.3798 > 9.58805e-05 > 1 > ZINC03698226-1793 $$$$ ZINC03698250 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -9.7699 2.0871 0.6871 C 0 0 0 0 0 0 -8.9918 2.1253 -0.4997 O 0 0 0 0 0 0 -7.9756 1.2056 -0.6404 C 0 0 0 0 0 0 -7.2199 1.2668 -1.8276 C 0 0 0 0 0 0 -6.1616 0.3673 -2.0571 C 0 0 0 0 0 0 -5.8390 -0.6103 -1.0937 C 0 0 0 0 0 0 -6.5933 -0.6823 0.0960 C 0 0 0 0 0 0 -7.6525 0.2182 0.3236 C 0 0 0 0 0 0 -4.6932 -1.5809 -1.3408 C 0 0 0 0 0 0 -3.3932 -0.8914 -1.6689 C 0 0 0 0 0 0 -2.6018 -0.0364 -0.8402 C 0 0 0 0 0 0 -1.5508 0.3043 -1.6404 C 0 0 0 0 0 0 -1.7460 -0.3022 -2.8552 N 0 0 0 0 0 0 -2.8660 -1.0494 -2.8779 N 0 0 0 0 0 0 -1.1420 -0.2289 -3.6601 H 0 0 0 0 0 0 -0.4536 1.1167 -1.3927 N 0 0 0 0 0 0 -0.0218 1.2370 -0.0090 C 0 0 0 0 0 0 -0.9243 2.1554 0.8389 C 0 0 0 0 0 0 -2.4470 1.8991 0.7549 C 0 0 0 0 0 0 -2.8652 0.4284 0.5701 C 0 0 0 0 0 0 -10.5256 2.8715 0.6469 H 0 0 0 0 0 0 -10.2897 1.1339 0.7923 H 0 0 0 0 0 0 -9.1567 2.2653 1.5715 H 0 0 0 0 0 0 -7.4555 2.0147 -2.5703 H 0 0 0 0 0 0 -5.5909 0.4334 -2.9731 H 0 0 0 0 0 0 -6.3627 -1.4273 0.8434 H 0 0 0 0 0 0 -8.2028 0.1303 1.2473 H 0 0 0 0 0 0 -4.9858 -2.2484 -2.1521 H 0 0 0 0 0 0 -4.5541 -2.2164 -0.4664 H 0 0 0 0 0 0 0.2411 1.3021 -2.1002 H 0 0 0 0 0 0 0.0115 0.2407 0.4359 H 0 0 0 0 0 0 1.0030 1.6099 0.0121 H 0 0 0 0 0 0 -0.6101 2.0590 1.8788 H 0 0 0 0 0 0 -0.7339 3.1959 0.5729 H 0 0 0 0 0 0 -2.8700 2.4873 -0.0612 H 0 0 0 0 0 0 -2.9071 2.2909 1.6624 H 0 0 0 0 0 0 -3.9259 0.3433 0.8039 H 0 0 0 0 0 0 -2.3501 -0.2006 1.2960 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 14 2 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03698250 > 9.91291 > 9.55777e-05 > 1 > ZINC03698250-1794 $$$$ ZINC03698273 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4912 1.0182 -0.0110 C 0 0 0 0 0 0 -1.0788 1.6199 1.1323 O 0 0 0 0 0 0 -0.9573 2.9859 1.3008 C 0 0 0 0 0 0 -0.3302 3.8274 0.3493 C 0 0 0 0 0 0 -0.2422 5.2118 0.5706 C 0 0 0 0 0 0 -0.7829 5.7769 1.7375 C 0 0 0 0 0 0 -1.4165 4.9596 2.7057 C 0 0 0 0 0 0 -1.4912 3.5601 2.4831 C 0 0 0 0 0 0 -2.1389 2.6921 3.4746 C 0 0 0 0 0 0 -3.3601 1.9597 3.3417 C 0 0 0 0 0 0 -3.4853 1.3141 4.5360 C 0 0 0 0 0 0 -2.4147 1.6760 5.3133 N 0 0 0 0 0 0 -1.5743 2.5056 4.6670 N 0 0 0 0 0 0 -2.2317 1.3714 6.2567 H 0 0 0 0 0 0 -4.4705 0.4489 4.9941 N 0 0 0 0 0 0 -5.1718 -0.3311 3.9862 C 0 0 0 0 0 0 -6.2256 0.4788 3.2046 C 0 0 0 0 0 0 -5.7724 1.8461 2.6417 C 0 0 0 0 0 0 -4.3074 1.9214 2.1707 C 0 0 0 0 0 0 -1.9908 5.4676 3.8546 O 0 0 0 0 0 0 -1.7871 6.8357 4.1716 C 0 0 0 0 0 0 -0.6516 -0.0591 0.0296 H 0 0 0 0 0 0 0.5856 1.1896 -0.0435 H 0 0 0 0 0 0 -0.9464 1.3841 -0.9322 H 0 0 0 0 0 0 0.0927 3.4361 -0.5628 H 0 0 0 0 0 0 0.2377 5.8448 -0.1612 H 0 0 0 0 0 0 -0.7046 6.8455 1.8628 H 0 0 0 0 0 0 -4.4330 0.0549 5.9218 H 0 0 0 0 0 0 -4.4385 -0.7458 3.2916 H 0 0 0 0 0 0 -5.6485 -1.1866 4.4662 H 0 0 0 0 0 0 -6.5733 -0.1420 2.3781 H 0 0 0 0 0 0 -7.1000 0.6386 3.8365 H 0 0 0 0 0 0 -6.4289 2.1049 1.8105 H 0 0 0 0 0 0 -5.9371 2.6195 3.3937 H 0 0 0 0 0 0 -4.0799 1.0844 1.5106 H 0 0 0 0 0 0 -4.1820 2.8183 1.5636 H 0 0 0 0 0 0 -0.7253 7.0775 4.2357 H 0 0 0 0 0 0 -2.2662 7.4889 3.4414 H 0 0 0 0 0 0 -2.2320 7.0473 5.1437 H 0 0 0 0 0 0 1 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 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 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 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03698273 > 34.3894 > 9.9048e-05 > 1 > ZINC03698273-1795 $$$$ ZINC03698280 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.7642 -2.7036 -1.2926 C 0 0 0 0 0 0 -6.0529 -1.6739 -1.9633 O 0 0 0 0 0 0 -6.5324 -0.3824 -1.8840 C 0 0 0 0 0 0 -7.7312 -0.0371 -1.2085 C 0 0 0 0 0 0 -8.1705 1.2995 -1.1599 C 0 0 0 0 0 0 -7.4206 2.3107 -1.7848 C 0 0 0 0 0 0 -6.2316 1.9810 -2.4586 C 0 0 0 0 0 0 -5.7829 0.6437 -2.5108 C 0 0 0 0 0 0 -4.4879 0.3362 -3.2529 C 0 0 0 0 0 0 -3.2891 0.9900 -2.6171 C 0 0 0 0 0 0 -2.6193 0.6352 -1.4054 C 0 0 0 0 0 0 -1.6169 1.5552 -1.3100 C 0 0 0 0 0 0 -1.7267 2.3955 -2.3887 N 0 0 0 0 0 0 -2.7408 2.0491 -3.2042 N 0 0 0 0 0 0 -1.1327 3.1860 -2.5892 H 0 0 0 0 0 0 -0.6330 1.7211 -0.3455 N 0 0 0 0 0 0 -0.2217 0.5315 0.3835 C 0 0 0 0 0 0 -1.2328 0.0903 1.4606 C 0 0 0 0 0 0 -2.7124 -0.0088 1.0223 C 0 0 0 0 0 0 -2.9480 -0.4660 -0.4295 C 0 0 0 0 0 0 -6.8212 -2.5152 -0.2197 H 0 0 0 0 0 0 -7.7711 -2.8202 -1.6956 H 0 0 0 0 0 0 -6.2423 -3.6500 -1.4330 H 0 0 0 0 0 0 -8.3377 -0.7810 -0.7162 H 0 0 0 0 0 0 -9.0845 1.5489 -0.6412 H 0 0 0 0 0 0 -7.7536 3.3379 -1.7469 H 0 0 0 0 0 0 -5.6509 2.7597 -2.9337 H 0 0 0 0 0 0 -4.6029 0.6773 -4.2821 H 0 0 0 0 0 0 -4.3194 -0.7372 -3.3236 H 0 0 0 0 0 0 0.0382 2.4719 -0.3987 H 0 0 0 0 0 0 -0.0665 -0.2804 -0.3297 H 0 0 0 0 0 0 0.7490 0.7154 0.8454 H 0 0 0 0 0 0 -0.9130 -0.8827 1.8354 H 0 0 0 0 0 0 -1.1700 0.7661 2.3143 H 0 0 0 0 0 0 -3.1993 0.9570 1.1667 H 0 0 0 0 0 0 -3.2218 -0.6944 1.7000 H 0 0 0 0 0 0 -3.9924 -0.7580 -0.5305 H 0 0 0 0 0 0 -2.3682 -1.3649 -0.6384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03698280 > 6.21927 > 0.00016456 > 1 > ZINC03698280-1796 $$$$ ZINC03698281 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2579 2.6825 -10.8752 C 0 0 0 0 0 0 0.8799 3.0084 -9.6412 O 0 0 0 0 0 0 0.4704 2.3360 -8.5105 C 0 0 0 0 0 0 1.1081 2.6757 -7.3009 C 0 0 0 0 0 0 0.7548 2.0413 -6.0945 C 0 0 0 0 0 0 -0.2480 1.0515 -6.0848 C 0 0 0 0 0 0 -0.8932 0.7045 -7.2884 C 0 0 0 0 0 0 -0.5382 1.3404 -8.4941 C 0 0 0 0 0 0 -0.6378 0.3699 -4.7868 C 0 0 0 0 0 0 -1.8141 1.0711 -4.0954 C 0 0 0 0 0 0 -2.1715 0.3996 -2.8005 C 0 0 0 0 0 0 -1.7801 0.7600 -1.4751 C 0 0 0 0 0 0 -2.3748 -0.1893 -0.6962 C 0 0 0 0 0 0 -3.0323 -1.0540 -1.5344 N 0 0 0 0 0 0 -2.9190 -0.6961 -2.8278 N 0 0 0 0 0 0 -3.5566 -1.8698 -1.2554 H 0 0 0 0 0 0 -2.3632 -0.3627 0.6803 N 0 0 0 0 0 0 -2.1877 0.8334 1.4892 C 0 0 0 0 0 0 -0.7330 1.3428 1.5248 C 0 0 0 0 0 0 -0.0099 1.4692 0.1637 C 0 0 0 0 0 0 -0.8944 1.8938 -1.0240 C 0 0 0 0 0 0 -0.8132 2.8872 -10.8479 H 0 0 0 0 0 0 0.6897 3.2932 -11.6679 H 0 0 0 0 0 0 0.4204 1.6367 -11.1394 H 0 0 0 0 0 0 1.8780 3.4332 -7.3019 H 0 0 0 0 0 0 1.2571 2.3195 -5.1795 H 0 0 0 0 0 0 -1.6657 -0.0512 -7.2908 H 0 0 0 0 0 0 -1.0564 1.0456 -9.3933 H 0 0 0 0 0 0 0.2236 0.3451 -4.1181 H 0 0 0 0 0 0 -0.8954 -0.6708 -4.9891 H 0 0 0 0 0 0 -2.6790 1.0766 -4.7596 H 0 0 0 0 0 0 -1.5667 2.1173 -3.9167 H 0 0 0 0 0 0 -2.8428 -1.1348 1.1180 H 0 0 0 0 0 0 -2.8423 1.6170 1.1028 H 0 0 0 0 0 0 -2.5299 0.6298 2.5047 H 0 0 0 0 0 0 -0.1396 0.6961 2.1721 H 0 0 0 0 0 0 -0.7359 2.3184 2.0123 H 0 0 0 0 0 0 0.4713 0.5205 -0.0796 H 0 0 0 0 0 0 0.8036 2.1861 0.2788 H 0 0 0 0 0 0 -1.4832 2.7712 -0.7560 H 0 0 0 0 0 0 -0.2447 2.2097 -1.8403 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03698281 > -2.11513 > 8.83572e-05 > 1 > ZINC03698281-1797 $$$$ ZINC03698282 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -9.3241 1.4548 1.7047 C 0 0 0 0 0 0 -8.2743 0.5191 1.5087 O 0 0 0 0 0 0 -7.6280 0.5145 0.2920 C 0 0 0 0 0 0 -7.9401 1.3852 -0.7817 C 0 0 0 0 0 0 -7.2232 1.3084 -1.9914 C 0 0 0 0 0 0 -6.1894 0.3663 -2.1429 C 0 0 0 0 0 0 -5.8656 -0.5034 -1.0816 C 0 0 0 0 0 0 -6.5910 -0.4251 0.1265 C 0 0 0 0 0 0 -4.7461 -1.5205 -1.2424 C 0 0 0 0 0 0 -3.4268 -0.8890 -1.6062 C 0 0 0 0 0 0 -2.6009 -0.0317 -0.8149 C 0 0 0 0 0 0 -1.5448 0.2431 -1.6334 C 0 0 0 0 0 0 -1.7699 -0.4001 -2.8240 N 0 0 0 0 0 0 -2.9153 -1.1082 -2.8127 N 0 0 0 0 0 0 -1.1692 -0.3778 -3.6344 H 0 0 0 0 0 0 -0.4184 1.0252 -1.4220 N 0 0 0 0 0 0 0.0281 1.1772 -0.0459 C 0 0 0 0 0 0 -0.8346 2.1558 0.7758 C 0 0 0 0 0 0 -2.3661 1.9520 0.7099 C 0 0 0 0 0 0 -2.8385 0.4919 0.5793 C 0 0 0 0 0 0 -9.7315 1.3332 2.7083 H 0 0 0 0 0 0 -8.9648 2.4810 1.6169 H 0 0 0 0 0 0 -10.1384 1.2941 0.9969 H 0 0 0 0 0 0 -8.7248 2.1215 -0.7036 H 0 0 0 0 0 0 -7.4650 1.9757 -2.8057 H 0 0 0 0 0 0 -5.6374 0.3146 -3.0717 H 0 0 0 0 0 0 -6.3533 -1.0879 0.9456 H 0 0 0 0 0 0 -5.0482 -2.2393 -2.0051 H 0 0 0 0 0 0 -4.6325 -2.0925 -0.3217 H 0 0 0 0 0 0 0.2786 1.1567 -2.1392 H 0 0 0 0 0 0 0.0291 0.1961 0.4329 H 0 0 0 0 0 0 1.0657 1.5135 -0.0441 H 0 0 0 0 0 0 -0.5167 2.0829 1.8165 H 0 0 0 0 0 0 -0.6089 3.1791 0.4737 H 0 0 0 0 0 0 -2.7736 2.5264 -0.1236 H 0 0 0 0 0 0 -2.8054 2.3911 1.6062 H 0 0 0 0 0 0 -3.9001 0.4534 0.8212 H 0 0 0 0 0 0 -2.3422 -0.1295 1.3246 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 14 2 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03698282 > 9.74294 > 5.54973e-05 > 1 > ZINC03698282-1798 $$$$ ZINC03701017 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.5356 0.3775 -1.6970 C 0 0 0 0 0 0 4.0143 0.4986 -1.5380 C 0 0 0 0 0 0 3.5791 0.6793 -0.0761 C 0 0 0 0 0 0 2.0887 0.8109 0.0475 C 0 0 0 0 0 0 1.2988 1.9780 0.2051 C 0 0 0 0 0 0 0.0466 1.5353 0.2310 C 0 0 0 0 0 0 0.0144 0.1632 0.0907 N 0 0 0 0 0 0 1.3060 -0.2715 -0.0233 N 0 0 0 0 0 0 -1.0772 -0.7412 0.0433 C 0 0 0 0 0 0 -2.3043 -0.4255 0.6665 C 0 0 0 0 0 0 -3.3835 -1.3308 0.6167 C 0 0 0 0 0 0 -3.2573 -2.5699 -0.0537 C 0 0 0 0 0 0 -2.0246 -2.8847 -0.6707 C 0 0 0 0 0 0 -0.9445 -1.9808 -0.6209 C 0 0 0 0 0 0 -4.3902 -3.5175 -0.1055 N 0 3 0 0 0 0 -4.2304 -4.5804 -0.6972 O 0 0 0 0 0 0 -5.4393 -3.1958 0.4437 O 0 5 0 0 0 0 -0.9111 2.5172 0.3230 N 0 0 0 0 0 0 -0.1813 3.7955 0.2997 C 0 0 0 0 0 0 1.3527 3.4613 0.2904 C 0 0 0 0 0 0 5.9223 -0.4810 -1.1469 H 0 0 0 0 0 0 5.8072 0.2483 -2.7451 H 0 0 0 0 0 0 6.0447 1.2691 -1.3299 H 0 0 0 0 0 0 3.5351 -0.3915 -1.9486 H 0 0 0 0 0 0 3.6537 1.3407 -2.1299 H 0 0 0 0 0 0 4.0604 1.5620 0.3456 H 0 0 0 0 0 0 3.9232 -0.1677 0.5187 H 0 0 0 0 0 0 -2.4217 0.5058 1.2004 H 0 0 0 0 0 0 -4.3136 -1.0725 1.1023 H 0 0 0 0 0 0 -1.9016 -3.8267 -1.1856 H 0 0 0 0 0 0 -0.0092 -2.2400 -1.0968 H 0 0 0 0 0 0 -1.8665 2.4407 0.0065 H 0 0 0 0 0 0 -0.4468 4.4015 1.1671 H 0 0 0 0 0 0 -0.4589 4.3554 -0.5946 H 0 0 0 0 0 0 1.8394 3.8034 1.2041 H 0 0 0 0 0 0 1.8587 3.9149 -0.5621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03701017 > 49.7173 > 0.000169953 > 1 > ZINC03701017-1799 $$$$ ZINC03701019 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1862 -2.4179 1.3809 C 0 0 0 0 0 0 -0.6649 -0.6796 1.5649 S 0 0 0 0 0 0 0.2292 0.0430 0.1571 C 0 0 0 0 0 0 0.0072 1.5293 0.1137 C 0 0 0 0 0 0 -1.2078 2.2633 0.1341 C 0 0 0 0 0 0 -0.8340 3.5368 0.0979 C 0 0 0 0 0 0 0.5410 3.6368 0.0565 N 0 0 0 0 0 0 1.0498 2.3674 0.0593 N 0 0 0 0 0 0 1.3887 4.7735 0.0254 C 0 0 0 0 0 0 0.9345 5.9985 -0.5099 C 0 0 0 0 0 0 1.7839 7.1228 -0.5395 C 0 0 0 0 0 0 3.1041 7.0449 -0.0378 C 0 0 0 0 0 0 3.5567 5.8144 0.4919 C 0 0 0 0 0 0 2.7087 4.6892 0.5213 C 0 0 0 0 0 0 3.9933 8.2248 -0.0694 N 0 3 0 0 0 0 5.1310 8.1054 0.3741 O 0 0 0 0 0 0 3.5515 9.2700 -0.5365 O 0 5 0 0 0 0 -1.8624 4.4458 0.1753 N 0 0 0 0 0 0 -3.0864 3.6476 0.3583 C 0 0 0 0 0 0 -2.6839 2.1344 0.2512 C 0 0 0 0 0 0 -0.5115 -2.8056 0.4154 H 0 0 0 0 0 0 0.8961 -2.5267 1.4548 H 0 0 0 0 0 0 -0.6462 -3.0184 2.1659 H 0 0 0 0 0 0 -0.1197 -0.4170 -0.7672 H 0 0 0 0 0 0 1.2910 -0.1870 0.2521 H 0 0 0 0 0 0 -0.0633 6.0805 -0.9152 H 0 0 0 0 0 0 1.4188 8.0508 -0.9558 H 0 0 0 0 0 0 4.5621 5.7284 0.8785 H 0 0 0 0 0 0 3.0728 3.7569 0.9295 H 0 0 0 0 0 0 -1.7711 5.3689 0.5733 H 0 0 0 0 0 0 -3.5136 3.8618 1.3391 H 0 0 0 0 0 0 -3.8316 3.9114 -0.3934 H 0 0 0 0 0 0 -2.9892 1.5717 1.1341 H 0 0 0 0 0 0 -3.1268 1.6651 -0.6276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03701019 > 54.8001 > 8.52488e-05 > 1 > ZINC03701019-1800 $$$$ ZINC03701028 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.0394 -1.8592 0.4691 C 0 0 0 0 0 0 4.5084 -1.7823 0.6210 C 0 0 0 0 0 0 4.1523 -2.0355 2.0975 C 0 0 0 0 0 0 3.8766 -2.8666 -0.2713 C 0 0 0 0 0 0 3.9942 -0.4177 0.2016 C 0 0 0 0 0 0 4.6898 0.7330 -0.2639 C 0 0 0 0 0 0 3.7423 1.6409 -0.4741 C 0 0 0 0 0 0 2.5018 1.1309 -0.1591 N 0 0 0 0 0 0 2.6809 -0.1555 0.2612 N 0 0 0 0 0 0 1.2129 1.7210 -0.2053 C 0 0 0 0 0 0 0.1839 1.2456 0.6377 C 0 0 0 0 0 0 -1.0998 1.8255 0.5962 C 0 0 0 0 0 0 -1.3822 2.8889 -0.2920 C 0 0 0 0 0 0 -0.3511 3.3567 -1.1398 C 0 0 0 0 0 0 0.9335 2.7781 -1.0986 C 0 0 0 0 0 0 -2.7283 3.4973 -0.3361 N 0 3 0 0 0 0 -2.9213 4.4189 -1.1229 O 0 0 0 0 0 0 -3.5895 3.0548 0.4175 O 0 5 0 0 0 0 4.1961 2.8698 -0.8908 N 0 0 0 0 0 0 5.6637 2.7733 -0.9122 C 0 0 0 0 0 0 6.0395 1.2936 -0.5511 C 0 0 0 0 0 0 6.5385 -1.1191 1.0950 H 0 0 0 0 0 0 6.4190 -2.8390 0.7597 H 0 0 0 0 0 0 6.3453 -1.6842 -0.5628 H 0 0 0 0 0 0 3.0726 -2.0218 2.2517 H 0 0 0 0 0 0 4.5192 -3.0034 2.4389 H 0 0 0 0 0 0 4.5815 -1.2687 2.7432 H 0 0 0 0 0 0 4.1087 -2.6956 -1.3229 H 0 0 0 0 0 0 4.2334 -3.8622 -0.0080 H 0 0 0 0 0 0 2.7899 -2.8729 -0.1767 H 0 0 0 0 0 0 0.3805 0.4320 1.3217 H 0 0 0 0 0 0 -1.8716 1.4474 1.2511 H 0 0 0 0 0 0 -0.5462 4.1629 -1.8324 H 0 0 0 0 0 0 1.6974 3.1418 -1.7696 H 0 0 0 0 0 0 3.7174 3.7514 -0.7800 H 0 0 0 0 0 0 6.0491 3.0489 -1.8949 H 0 0 0 0 0 0 6.0842 3.4672 -0.1829 H 0 0 0 0 0 0 6.5235 0.7922 -1.3895 H 0 0 0 0 0 0 6.7072 1.2507 0.3096 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03701028 > 38.818 > 3.85032e-05 > 1 > ZINC03701028-1801 $$$$ ZINC03701034 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.6080 0.7748 -1.5676 C 0 0 0 0 0 0 4.0821 0.5936 -1.5205 C 0 0 0 0 0 0 3.6594 -0.6305 -2.3514 C 0 0 0 0 0 0 3.5767 0.5287 -0.0624 C 0 0 0 0 0 0 2.0857 0.6915 0.0553 C 0 0 0 0 0 0 1.3225 1.8810 0.1751 C 0 0 0 0 0 0 0.0597 1.4697 0.2060 C 0 0 0 0 0 0 -0.0049 0.0955 0.1054 N 0 0 0 0 0 0 1.2761 -0.3733 0.0139 N 0 0 0 0 0 0 -1.1176 -0.7834 0.0747 C 0 0 0 0 0 0 -2.3413 -0.4212 0.6788 C 0 0 0 0 0 0 -3.4415 -1.3015 0.6454 C 0 0 0 0 0 0 -3.3402 -2.5616 0.0109 C 0 0 0 0 0 0 -2.1108 -2.9228 -0.5872 C 0 0 0 0 0 0 -1.0097 -2.0440 -0.5537 C 0 0 0 0 0 0 -4.4950 -3.4830 -0.0238 N 0 3 0 0 0 0 -4.3565 -4.5655 -0.5846 O 0 0 0 0 0 0 -5.5401 -3.1212 0.5079 O 0 5 0 0 0 0 -0.8745 2.4766 0.2603 N 0 0 0 0 0 0 -0.1135 3.7355 0.2002 C 0 0 0 0 0 0 1.4119 3.3643 0.2130 C 0 0 0 0 0 0 6.1225 -0.0730 -1.1136 H 0 0 0 0 0 0 5.9626 0.8664 -2.5948 H 0 0 0 0 0 0 5.9173 1.6752 -1.0358 H 0 0 0 0 0 0 3.6425 1.4791 -1.9826 H 0 0 0 0 0 0 4.0443 -1.5556 -1.9211 H 0 0 0 0 0 0 2.5739 -0.7198 -2.4048 H 0 0 0 0 0 0 4.0270 -0.5604 -3.3754 H 0 0 0 0 0 0 4.0549 1.3153 0.5218 H 0 0 0 0 0 0 3.8889 -0.4095 0.3983 H 0 0 0 0 0 0 -2.4400 0.5274 1.1854 H 0 0 0 0 0 0 -4.3688 -1.0075 1.1160 H 0 0 0 0 0 0 -2.0067 -3.8816 -1.0746 H 0 0 0 0 0 0 -0.0773 -2.3385 -1.0146 H 0 0 0 0 0 0 -1.8269 2.4119 -0.0678 H 0 0 0 0 0 0 -0.3698 4.3762 1.0451 H 0 0 0 0 0 0 -0.3716 4.2718 -0.7141 H 0 0 0 0 0 0 1.9008 3.7239 1.1188 H 0 0 0 0 0 0 1.9345 3.7776 -0.6500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03701034 > 54.9989 > 5.28176e-05 > 1 > ZINC03701034-1802 $$$$ ZINC03701036 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0094 0.9919 0.0305 C 0 0 0 0 0 0 -0.7523 1.4801 1.2824 C 0 0 0 0 0 0 -2.1921 0.9507 1.3471 C 0 0 0 0 0 0 0.0096 1.1385 2.5350 C 0 0 0 0 0 0 0.5563 2.0054 3.5150 C 0 0 0 0 0 0 1.1075 1.1950 4.4116 C 0 0 0 0 0 0 0.9282 -0.1238 4.0493 N 0 0 0 0 0 0 0.2377 -0.1378 2.8697 N 0 0 0 0 0 0 1.3215 -1.3265 4.6900 C 0 0 0 0 0 0 2.4352 -1.3522 5.5576 C 0 0 0 0 0 0 2.8208 -2.5523 6.1882 C 0 0 0 0 0 0 2.1037 -3.7504 5.9624 C 0 0 0 0 0 0 0.9932 -3.7215 5.0876 C 0 0 0 0 0 0 0.6072 -2.5224 4.4558 C 0 0 0 0 0 0 2.5091 -5.0076 6.6251 N 0 3 0 0 0 0 1.8563 -6.0208 6.3952 O 0 0 0 0 0 0 3.4785 -4.9790 7.3768 O 0 5 0 0 0 0 1.6627 1.8288 5.4978 N 0 0 0 0 0 0 1.3908 3.2634 5.3110 C 0 0 0 0 0 0 0.6891 3.4308 3.9166 C 0 0 0 0 0 0 0.0951 -0.0938 0.0341 H 0 0 0 0 0 0 0.9925 1.4189 -0.0186 H 0 0 0 0 0 0 -0.5378 1.2743 -0.8798 H 0 0 0 0 0 0 -0.8145 2.5667 1.2128 H 0 0 0 0 0 0 -2.2075 -0.1372 1.4227 H 0 0 0 0 0 0 -2.7144 1.3490 2.2173 H 0 0 0 0 0 0 -2.7585 1.2326 0.4597 H 0 0 0 0 0 0 3.0111 -0.4558 5.7332 H 0 0 0 0 0 0 3.6778 -2.5524 6.8465 H 0 0 0 0 0 0 0.4314 -4.6243 4.8954 H 0 0 0 0 0 0 -0.2433 -2.5203 3.7885 H 0 0 0 0 0 0 1.8071 1.4248 6.4114 H 0 0 0 0 0 0 0.7421 3.6172 6.1137 H 0 0 0 0 0 0 2.3183 3.8358 5.3562 H 0 0 0 0 0 0 -0.2731 3.9351 4.0081 H 0 0 0 0 0 0 1.3123 3.9968 3.2238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03701036 > 41.3324 > 0.000115246 > 1 > ZINC03701036-1803 $$$$ ZINC03701869 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.1920 1.8732 -0.5735 C 0 0 0 0 0 0 5.6004 1.8165 -0.5711 C 0 0 0 0 0 0 6.2772 0.6775 -0.0758 C 0 0 0 0 0 0 5.5123 -0.4062 0.4141 C 0 0 0 0 0 0 4.1042 -0.3511 0.4115 C 0 0 0 0 0 0 3.4323 0.7915 -0.0771 C 0 0 0 0 0 0 2.0147 0.8391 -0.0782 N 0 0 0 0 0 0 1.1452 1.9097 -0.0467 C 0 0 0 0 0 0 -0.1145 1.4880 -0.0353 C 0 0 0 0 0 0 -0.0208 0.0739 -0.0850 C 0 0 0 0 0 0 1.2636 -0.3027 -0.1042 N 0 0 0 0 0 0 -1.1191 -0.9527 -0.0936 C 0 0 0 0 0 0 -1.1303 -2.0746 0.9535 C 0 0 0 0 0 0 -1.6789 -3.0178 -0.1235 C 0 0 0 0 0 0 -1.1469 -2.0393 -1.1770 C 0 0 0 0 0 0 -1.0675 2.6256 0.0563 C 0 0 0 0 0 0 -0.0603 3.8229 0.1846 C 0 0 0 0 0 0 1.2981 3.2725 0.0478 N 0 0 0 0 0 0 7.7539 0.6201 -0.0735 N 0 3 0 0 0 0 8.2942 -0.3907 0.3645 O 0 0 0 0 0 0 8.3713 1.5877 -0.5075 O 0 5 0 0 0 0 3.7004 2.7472 -0.9742 H 0 0 0 0 0 0 6.1642 2.6532 -0.9580 H 0 0 0 0 0 0 6.0056 -1.2893 0.7940 H 0 0 0 0 0 0 3.5364 -1.1903 0.7881 H 0 0 0 0 0 0 -2.0858 -0.4459 -0.0781 H 0 0 0 0 0 0 -0.1269 -2.3506 1.2827 H 0 0 0 0 0 0 -1.7964 -1.9010 1.7987 H 0 0 0 0 0 0 -2.7683 -3.0819 -0.1162 H 0 0 0 0 0 0 -1.2150 -4.0047 -0.1436 H 0 0 0 0 0 0 -1.8259 -1.8379 -2.0056 H 0 0 0 0 0 0 -0.1488 -2.3039 -1.5310 H 0 0 0 0 0 0 -1.6833 2.7189 -0.8386 H 0 0 0 0 0 0 -1.7247 2.5575 0.9235 H 0 0 0 0 0 0 -0.1589 4.3064 1.1576 H 0 0 0 0 0 0 -0.2453 4.5770 -0.5817 H 0 0 0 0 0 0 2.1097 3.7538 0.4063 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 19 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 1 0 0 0 8 18 1 0 0 0 8 9 2 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 15 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 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 > ZINC03701869 > 56.118 > 5.96025e-05 > 1 > ZINC03701869-1804 $$$$ ZINC03704041 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.6171 0.8166 -1.7290 C 0 0 0 0 0 0 9.7554 -0.2982 -1.5544 O 0 0 0 0 0 0 8.3957 -0.0771 -1.5681 C 0 0 0 0 0 0 7.5652 -1.2028 -1.4009 C 0 0 0 0 0 0 6.1632 -1.0731 -1.4011 C 0 0 0 0 0 0 5.5713 0.1942 -1.5701 C 0 0 0 0 0 0 6.3921 1.3276 -1.7371 C 0 0 0 0 0 0 7.7946 1.1953 -1.7369 C 0 0 0 0 0 0 4.0612 0.3367 -1.5627 C 0 0 0 0 0 0 3.5052 0.5143 -0.1436 C 0 0 0 0 0 0 2.0122 0.6778 -0.1506 C 0 0 0 0 0 0 1.2419 1.8748 -0.0811 C 0 0 0 0 0 0 -0.0398 1.4143 -0.1453 C 0 0 0 0 0 0 -0.0756 0.0651 -0.2381 O 0 0 0 0 0 0 1.2448 -0.3967 -0.2527 N 0 0 0 0 0 0 -1.2436 2.0943 -0.1360 N 0 0 0 0 0 0 -1.2428 3.4104 -0.7528 C 0 0 0 0 0 0 -0.6276 4.5021 0.1464 C 0 0 0 0 0 0 0.7002 4.1504 0.8590 C 0 0 0 0 0 0 1.6985 3.3080 0.0408 C 0 0 0 0 0 0 10.4860 1.5502 -0.9325 H 0 0 0 0 0 0 11.6528 0.4787 -1.6981 H 0 0 0 0 0 0 10.4561 1.2974 -2.6948 H 0 0 0 0 0 0 8.0123 -2.1775 -1.2711 H 0 0 0 0 0 0 5.5470 -1.9511 -1.2701 H 0 0 0 0 0 0 5.9511 2.3053 -1.8663 H 0 0 0 0 0 0 8.3880 2.0867 -1.8683 H 0 0 0 0 0 0 3.6151 -0.5433 -2.0288 H 0 0 0 0 0 0 3.7756 1.1872 -2.1830 H 0 0 0 0 0 0 3.9740 1.3766 0.3294 H 0 0 0 0 0 0 3.7788 -0.3471 0.4668 H 0 0 0 0 0 0 -2.0500 1.5075 -0.2928 H 0 0 0 0 0 0 -2.2653 3.6825 -1.0175 H 0 0 0 0 0 0 -0.6913 3.3565 -1.6935 H 0 0 0 0 0 0 -1.3556 4.7913 0.9055 H 0 0 0 0 0 0 -0.4767 5.3927 -0.4649 H 0 0 0 0 0 0 0.4816 3.6294 1.7926 H 0 0 0 0 0 0 1.1798 5.0840 1.1549 H 0 0 0 0 0 0 2.6692 3.3548 0.5341 H 0 0 0 0 0 0 1.8426 3.7584 -0.9415 H 0 0 0 0 0 0 1 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 11 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 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03704041 > -5.57591 > 0.000109964 > 1 > ZINC03704041-1805 $$$$ ZINC03704548 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.9243 -1.8409 0.4205 C 0 0 0 0 0 0 -6.4921 -1.3921 0.1263 C 0 0 0 0 0 0 -6.0622 -0.5619 1.1950 O 0 0 0 0 0 0 -4.7802 -0.0481 1.1744 C 0 0 0 0 0 0 -3.8811 -0.2767 0.1027 C 0 0 0 0 0 0 -2.5781 0.2521 0.1215 C 0 0 0 0 0 0 -2.1294 1.0280 1.2131 C 0 0 0 0 0 0 -3.0300 1.2549 2.2776 C 0 0 0 0 0 0 -4.3440 0.7316 2.2776 C 0 0 0 0 0 0 -5.2270 1.0290 3.4228 C 0 0 0 0 0 0 -6.6468 1.1553 3.4669 C 0 0 0 0 0 0 -6.9146 1.4416 4.7690 C 0 0 0 0 0 0 -5.7734 1.5032 5.4902 O 0 0 0 0 0 0 -4.7049 1.2432 4.6268 N 0 0 0 0 0 0 -8.0942 1.6723 5.4453 N 0 0 0 0 0 0 -0.7120 1.6247 1.2784 C 0 0 0 0 0 0 0.1431 1.2801 0.0397 C 0 0 0 0 0 0 0.0197 1.0782 2.5201 C 0 0 0 0 0 0 -0.8036 3.1605 1.3728 C 0 0 0 0 0 0 -7.9732 -2.3964 1.3573 H 0 0 0 0 0 0 -8.5924 -0.9836 0.5042 H 0 0 0 0 0 0 -8.3027 -2.4858 -0.3726 H 0 0 0 0 0 0 -6.4664 -0.8447 -0.8172 H 0 0 0 0 0 0 -5.8450 -2.2661 0.0366 H 0 0 0 0 0 0 -4.1642 -0.8627 -0.7574 H 0 0 0 0 0 0 -1.9398 0.0422 -0.7224 H 0 0 0 0 0 0 -2.7124 1.8490 3.1215 H 0 0 0 0 0 0 -7.3468 1.0435 2.6553 H 0 0 0 0 0 0 -9.0075 1.6409 5.0217 H 0 0 0 0 0 0 -8.0853 1.8637 6.4358 H 0 0 0 0 0 0 0.2746 0.2032 -0.0723 H 0 0 0 0 0 0 1.1405 1.7148 0.1145 H 0 0 0 0 0 0 -0.3024 1.6658 -0.8781 H 0 0 0 0 0 0 1.0378 1.4634 2.5856 H 0 0 0 0 0 0 -0.4834 1.3501 3.4482 H 0 0 0 0 0 0 0.0821 -0.0103 2.4920 H 0 0 0 0 0 0 -1.3359 3.5759 0.5163 H 0 0 0 0 0 0 -1.3273 3.4877 2.2710 H 0 0 0 0 0 0 0.1858 3.6183 1.3973 H 0 0 0 0 0 0 1 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 16 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 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 15 1 0 0 0 13 14 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 19 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03704548 > -10.7458 > 5.42337e-05 > 1 > ZINC03704548-1806 $$$$ ZINC03704559 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9693 4.1179 -0.0160 C 0 0 0 0 0 0 3.5200 3.6296 -0.0171 C 0 0 0 0 0 0 3.5356 2.2100 -0.0216 O 0 0 0 0 0 0 2.3439 1.5144 -0.0234 C 0 0 0 0 0 0 1.0901 2.1758 -0.0208 C 0 0 0 0 0 0 -0.1127 1.4511 -0.0226 C 0 0 0 0 0 0 -0.0987 0.0445 -0.0271 C 0 0 0 0 0 0 1.1494 -0.6160 -0.0297 C 0 0 0 0 0 0 2.3825 0.0890 -0.0279 C 0 0 0 0 0 0 3.7281 -0.6854 -0.0309 C 0 0 0 0 0 0 3.5442 -2.2222 -0.0357 C 0 0 0 0 0 0 4.5454 -0.3455 -1.2963 C 0 0 0 0 0 0 4.5463 -0.3535 1.2361 C 0 0 0 0 0 0 -1.3672 -0.7056 -0.0290 C 0 0 0 0 0 0 -2.7001 -0.1988 -0.0269 C 0 0 0 0 0 0 -3.4754 -1.3173 -0.0302 C 0 0 0 0 0 0 -2.7109 -2.4316 -0.0340 O 0 0 0 0 0 0 -1.3710 -2.0331 -0.0333 N 0 0 0 0 0 0 -4.8423 -1.4981 -0.0303 N 0 0 0 0 0 0 5.5012 3.7552 0.8638 H 0 0 0 0 0 0 5.5005 3.7608 -0.8986 H 0 0 0 0 0 0 5.0158 5.2068 -0.0126 H 0 0 0 0 0 0 3.0062 4.0093 -0.9015 H 0 0 0 0 0 0 3.0069 4.0037 0.8702 H 0 0 0 0 0 0 1.0174 3.2517 -0.0173 H 0 0 0 0 0 0 -1.0482 1.9884 -0.0206 H 0 0 0 0 0 0 1.1288 -1.6933 -0.0331 H 0 0 0 0 0 0 3.0054 -2.5639 -0.9205 H 0 0 0 0 0 0 4.5053 -2.7376 -0.0377 H 0 0 0 0 0 0 3.0060 -2.5695 0.8473 H 0 0 0 0 0 0 4.8369 0.7019 -1.3457 H 0 0 0 0 0 0 5.4680 -0.9247 -1.3413 H 0 0 0 0 0 0 3.9764 -0.5659 -2.2000 H 0 0 0 0 0 0 3.9780 -0.5796 2.1388 H 0 0 0 0 0 0 5.4689 -0.9331 1.2767 H 0 0 0 0 0 0 4.8378 0.6935 1.2919 H 0 0 0 0 0 0 -3.0321 0.8256 -0.0235 H 0 0 0 0 0 0 -5.2303 -2.4298 -0.0331 H 0 0 0 0 0 0 -5.5205 -0.7531 -0.0277 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 28 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 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03704559 > -14.6114 > 0.000150255 > 1 > ZINC03704559-1807 $$$$ ZINC03704568 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.5877 0.1972 1.3379 C 0 0 0 0 0 0 -3.4108 1.1748 1.2067 C 0 0 0 0 0 0 -2.6331 1.0445 -0.1190 C 0 0 1 0 0 0 -2.3815 -0.0093 -0.2490 H 0 0 0 0 0 0 -3.4646 1.4685 -1.3412 C 0 0 0 0 0 0 -1.3224 1.8184 -0.0610 C 0 0 0 0 0 0 -1.3189 3.2179 0.1022 C 0 0 0 0 0 0 -0.1037 3.9255 0.1571 C 0 0 0 0 0 0 1.1368 3.2477 0.0446 C 0 0 0 0 0 0 1.1323 1.8402 -0.1310 C 0 0 0 0 0 0 -0.0922 1.1398 -0.1732 C 0 0 0 0 0 0 2.3707 1.0644 -0.2561 C 0 0 0 0 0 0 2.7527 -0.0946 0.4786 C 0 0 0 0 0 0 3.9598 -0.4283 -0.0535 C 0 0 0 0 0 0 4.3007 0.4246 -1.0465 O 0 0 0 0 0 0 3.2760 1.3672 -1.1771 N 0 0 0 0 0 0 4.8483 -1.4446 0.2290 N 0 0 0 0 0 0 2.3550 3.8911 0.1267 O 0 0 0 0 0 0 2.3842 5.3096 0.0972 C 0 0 0 0 0 0 3.8470 5.7528 0.0444 C 0 0 0 0 0 0 -5.3625 0.3967 0.5979 H 0 0 0 0 0 0 -4.2609 -0.8356 1.2143 H 0 0 0 0 0 0 -5.0498 0.2811 2.3219 H 0 0 0 0 0 0 -2.7249 0.9834 2.0334 H 0 0 0 0 0 0 -3.7646 2.1975 1.3412 H 0 0 0 0 0 0 -2.8852 1.3612 -2.2588 H 0 0 0 0 0 0 -4.3581 0.8550 -1.4523 H 0 0 0 0 0 0 -3.7833 2.5086 -1.2718 H 0 0 0 0 0 0 -2.2507 3.7573 0.1905 H 0 0 0 0 0 0 -0.1517 4.9941 0.2959 H 0 0 0 0 0 0 -0.0760 0.0679 -0.3058 H 0 0 0 0 0 0 2.2181 -0.5853 1.2748 H 0 0 0 0 0 0 4.7252 -2.1264 0.9601 H 0 0 0 0 0 0 5.7170 -1.5123 -0.2799 H 0 0 0 0 0 0 1.8549 5.6860 -0.7798 H 0 0 0 0 0 0 1.9085 5.7188 0.9895 H 0 0 0 0 0 0 4.3938 5.3960 0.9173 H 0 0 0 0 0 0 4.3401 5.3549 -0.8430 H 0 0 0 0 0 0 3.9274 6.8393 0.0162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 16 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 17 1 0 0 0 15 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03704568 > 3_R_6_2_5_4 > -4.61387 > 4.50255e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03704568-1808 $$$$ ZINC03704569 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.2317 1.1108 -0.0652 C 0 0 0 0 0 0 -0.5723 1.4928 1.1861 C 0 0 0 0 0 0 -0.0271 0.8798 2.4923 C 0 0 2 0 0 0 1.0405 1.1013 2.5375 H 0 0 0 0 0 0 -0.1773 -0.6499 2.5400 C 0 0 0 0 0 0 -0.6748 1.5258 3.7102 C 0 0 0 0 0 0 -2.0615 1.4134 3.9331 C 0 0 0 0 0 0 -2.6528 2.0149 5.0595 C 0 0 0 0 0 0 -1.8675 2.7393 5.9920 C 0 0 0 0 0 0 -0.4699 2.8425 5.7730 C 0 0 0 0 0 0 0.1104 2.2447 4.6339 C 0 0 0 0 0 0 0.4128 3.5727 6.6890 C 0 0 0 0 0 0 1.3609 4.5853 6.3658 C 0 0 0 0 0 0 1.9254 4.8908 7.5657 C 0 0 0 0 0 0 1.4011 4.1288 8.5526 O 0 0 0 0 0 0 0.4447 3.2822 7.9828 N 0 0 0 0 0 0 2.9003 5.7967 7.9275 N 0 0 0 0 0 0 -2.4042 3.3758 7.0926 O 0 0 0 0 0 0 -3.7555 3.1186 7.4418 C 0 0 0 0 0 0 -4.0433 3.8185 8.7707 C 0 0 0 0 0 0 0.1727 0.0425 -0.2722 H 0 0 0 0 0 0 1.2837 1.3760 0.0432 H 0 0 0 0 0 0 -0.1510 1.6327 -0.9427 H 0 0 0 0 0 0 -0.5518 2.5801 1.2762 H 0 0 0 0 0 0 -1.6198 1.2231 1.0475 H 0 0 0 0 0 0 0.2200 -1.0482 3.4743 H 0 0 0 0 0 0 -1.2211 -0.9557 2.4683 H 0 0 0 0 0 0 0.3659 -1.1331 1.7285 H 0 0 0 0 0 0 -2.6814 0.8671 3.2373 H 0 0 0 0 0 0 -3.7198 1.9122 5.1806 H 0 0 0 0 0 0 1.1761 2.3353 4.4826 H 0 0 0 0 0 0 1.5739 5.0158 5.4015 H 0 0 0 0 0 0 3.3489 6.4390 7.2945 H 0 0 0 0 0 0 3.1747 5.8844 8.8946 H 0 0 0 0 0 0 -4.4271 3.5015 6.6721 H 0 0 0 0 0 0 -3.9269 2.0460 7.5473 H 0 0 0 0 0 0 -3.3825 3.4474 9.5547 H 0 0 0 0 0 0 -3.8882 4.8941 8.6860 H 0 0 0 0 0 0 -5.0719 3.6496 9.0889 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 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 16 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 17 1 0 0 0 15 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03704569 > 3_S_6_2_5_4 > -4.61387 > 7.45493e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03704569-1809 $$$$ ZINC03704574 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6307 1.0692 2.5270 C 0 0 0 0 0 0 2.6501 0.2261 1.2432 C 0 0 0 0 0 0 2.4526 1.0547 -0.0433 C 0 0 1 0 0 0 3.2832 1.7586 -0.0905 H 0 0 0 0 0 0 2.5702 0.1764 -1.2995 C 0 0 0 0 0 0 1.1376 1.8372 -0.0329 C 0 0 0 0 0 0 -0.0830 1.1252 -0.0196 C 0 0 0 0 0 0 -1.3264 1.7937 -0.0052 C 0 0 0 0 0 0 -1.3295 3.2035 -0.0037 C 0 0 0 0 0 0 -0.1217 3.9260 -0.0140 C 0 0 0 0 0 0 1.1263 3.2547 -0.0269 C 0 0 0 0 0 0 2.3382 3.9145 -0.0320 O 0 0 0 0 0 0 2.3486 5.3333 0.0180 C 0 0 0 0 0 0 3.8053 5.7992 0.0335 C 0 0 0 0 0 0 -2.5966 1.0486 0.0092 C 0 0 0 0 0 0 -3.9276 1.5590 0.0343 C 0 0 0 0 0 0 -4.7054 0.4423 0.0379 C 0 0 0 0 0 0 -3.9437 -0.6738 0.0169 O 0 0 0 0 0 0 -2.6029 -0.2787 -0.0013 N 0 0 0 0 0 0 -6.0726 0.2647 0.0583 N 0 0 0 0 0 0 3.3869 1.8541 2.4932 H 0 0 0 0 0 0 1.6620 1.5469 2.6767 H 0 0 0 0 0 0 2.8303 0.4504 3.4018 H 0 0 0 0 0 0 1.8836 -0.5465 1.3127 H 0 0 0 0 0 0 3.6032 -0.3010 1.1865 H 0 0 0 0 0 0 2.4796 0.7797 -2.2033 H 0 0 0 0 0 0 3.5364 -0.3268 -1.3371 H 0 0 0 0 0 0 1.7977 -0.5918 -1.3342 H 0 0 0 0 0 0 -0.0638 0.0453 -0.0174 H 0 0 0 0 0 0 -2.2625 3.7452 0.0065 H 0 0 0 0 0 0 -0.1833 5.0029 -0.0114 H 0 0 0 0 0 0 1.8398 5.7492 -0.8530 H 0 0 0 0 0 0 1.8411 5.6876 0.9165 H 0 0 0 0 0 0 4.3319 5.4007 0.9009 H 0 0 0 0 0 0 4.3309 5.4631 -0.8605 H 0 0 0 0 0 0 3.8681 6.8866 0.0720 H 0 0 0 0 0 0 -4.2564 2.5844 0.0478 H 0 0 0 0 0 0 -6.4627 -0.6661 0.0572 H 0 0 0 0 0 0 -6.7489 1.0111 0.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 15 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 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03704574 > 3_R_6_2_5_4 > -16.8983 > 9.32366e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03704574-1810 $$$$ ZINC03704575 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6679 -6.3824 -1.8004 C 0 0 0 0 0 0 -0.7567 -5.1786 -1.5197 C 0 0 0 0 0 0 0.0108 -5.2701 -0.1839 C 0 0 2 0 0 0 0.4816 -6.2524 -0.1550 H 0 0 0 0 0 0 -0.9199 -5.1934 1.0396 C 0 0 0 0 0 0 1.1022 -4.2014 -0.1078 C 0 0 0 0 0 0 0.7271 -2.8388 -0.1067 C 0 0 0 0 0 0 1.6901 -1.8085 -0.0392 C 0 0 0 0 0 0 3.0518 -2.1674 0.0274 C 0 0 0 0 0 0 3.4406 -3.5200 0.0257 C 0 0 0 0 0 0 2.4738 -4.5540 -0.0424 C 0 0 0 0 0 0 2.8023 -5.8943 -0.0489 O 0 0 0 0 0 0 4.1709 -6.2674 0.0102 C 0 0 0 0 0 0 4.2507 -7.7946 -0.0156 C 0 0 0 0 0 0 1.2955 -0.3897 -0.0377 C 0 0 0 0 0 0 2.1280 0.7657 0.0323 C 0 0 0 0 0 0 1.2489 1.8039 -0.0020 C 0 0 0 0 0 0 -0.0228 1.3542 -0.0859 O 0 0 0 0 0 0 0.0161 -0.0430 -0.1081 N 0 0 0 0 0 0 1.4265 3.1709 0.0327 N 0 0 0 0 0 0 -2.1198 -6.3005 -2.7891 H 0 0 0 0 0 0 -1.1080 -7.3175 -1.7698 H 0 0 0 0 0 0 -2.4798 -6.4510 -1.0768 H 0 0 0 0 0 0 -1.3394 -4.2578 -1.5634 H 0 0 0 0 0 0 -0.0310 -5.1139 -2.3320 H 0 0 0 0 0 0 -1.6389 -6.0117 1.0484 H 0 0 0 0 0 0 -0.3457 -5.2609 1.9641 H 0 0 0 0 0 0 -1.4815 -4.2596 1.0658 H 0 0 0 0 0 0 -0.3201 -2.5796 -0.1590 H 0 0 0 0 0 0 3.8132 -1.4048 0.0799 H 0 0 0 0 0 0 4.4961 -3.7365 0.0776 H 0 0 0 0 0 0 4.7154 -5.8577 -0.8419 H 0 0 0 0 0 0 4.6296 -5.8920 0.9263 H 0 0 0 0 0 0 3.7194 -8.2265 0.8327 H 0 0 0 0 0 0 3.8047 -8.1922 -0.9274 H 0 0 0 0 0 0 5.2858 -8.1333 0.0279 H 0 0 0 0 0 0 3.2015 0.8203 0.0975 H 0 0 0 0 0 0 0.6278 3.7868 -0.0040 H 0 0 0 0 0 0 2.3196 3.6329 0.0945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 15 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 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03704575 > 3_S_6_2_5_4 > -16.4703 > 5.04074e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03704575-1811 $$$$ ZINC03704590 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.9182 1.5993 -1.3823 C 0 0 0 0 0 0 -0.1875 1.1222 -0.1127 C 0 0 0 0 0 0 -0.7605 1.5975 1.2570 C 0 0 0 0 0 0 -0.7359 3.1414 1.3071 C 0 0 0 0 0 0 -2.2168 1.1013 1.3957 C 0 0 0 0 0 0 0.0614 1.0530 2.4462 C 0 0 0 0 0 0 1.1928 0.2212 2.2812 C 0 0 0 0 0 0 1.9121 -0.2494 3.3943 C 0 0 0 0 0 0 1.5277 0.0938 4.7141 C 0 0 0 0 0 0 0.3934 0.9262 4.8990 C 0 0 0 0 0 0 -0.3168 1.3885 3.7667 C 0 0 0 0 0 0 -0.0810 1.3134 6.2424 C 0 0 0 0 0 0 0.0203 0.6109 7.4792 C 0 0 0 0 0 0 -0.5910 1.4290 8.3770 C 0 0 0 0 0 0 -1.0502 2.5464 7.7713 O 0 0 0 0 0 0 -0.7251 2.4640 6.4140 N 0 0 0 0 0 0 -0.8149 1.3167 9.7333 N 0 0 0 0 0 0 2.2177 -0.3400 5.8293 O 0 0 0 0 0 0 3.3884 -1.1246 5.6565 C 0 0 0 0 0 0 3.9608 -1.4342 7.0406 C 0 0 0 0 0 0 -1.9518 1.2572 -1.4172 H 0 0 0 0 0 0 -0.9133 2.6842 -1.4784 H 0 0 0 0 0 0 -0.4251 1.2025 -2.2699 H 0 0 0 0 0 0 -0.1759 0.0316 -0.1385 H 0 0 0 0 0 0 0.8512 1.4445 -0.1988 H 0 0 0 0 0 0 -1.3416 3.5884 0.5201 H 0 0 0 0 0 0 -1.1277 3.5305 2.2464 H 0 0 0 0 0 0 0.2805 3.5215 1.1996 H 0 0 0 0 0 0 -2.2665 0.0128 1.3526 H 0 0 0 0 0 0 -2.6694 1.4085 2.3380 H 0 0 0 0 0 0 -2.8613 1.4936 0.6104 H 0 0 0 0 0 0 1.5425 -0.0780 1.3060 H 0 0 0 0 0 0 2.7667 -0.8782 3.2004 H 0 0 0 0 0 0 -1.1791 2.0179 3.9278 H 0 0 0 0 0 0 0.4812 -0.3461 7.6610 H 0 0 0 0 0 0 -0.5098 0.5397 10.2970 H 0 0 0 0 0 0 -1.2902 2.0521 10.2345 H 0 0 0 0 0 0 3.1514 -2.0567 5.1414 H 0 0 0 0 0 0 4.1289 -0.5821 5.0665 H 0 0 0 0 0 0 4.2113 -0.5160 7.5723 H 0 0 0 0 0 0 3.2413 -1.9860 7.6458 H 0 0 0 0 0 0 4.8666 -2.0356 6.9636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 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 11 34 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC03704590 > -7.21727 > 0.000141698 > 1 > ZINC03704590-1812 $$$$ ZINC03704661 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.8093 0.3141 0.0593 C 0 0 0 0 0 0 -3.6892 -0.7270 0.0857 C 0 0 0 0 0 0 -2.4459 -0.0416 0.0656 O 0 0 0 0 0 0 -1.2732 -0.7733 0.0489 C 0 0 0 0 0 0 -1.2381 -2.1865 0.1053 C 0 0 0 0 0 0 -0.0116 -2.8938 0.0860 C 0 0 0 0 0 0 1.2058 -2.1744 0.0059 C 0 0 0 0 0 0 1.1889 -0.7533 -0.0409 C 0 0 0 0 0 0 -0.0530 -0.0620 -0.0203 C 0 0 0 0 0 0 -0.0699 1.3514 -0.0661 C 0 0 0 0 0 0 1.1290 2.0836 -0.1273 C 0 0 0 0 0 0 2.3595 1.4068 -0.1420 C 0 0 0 0 0 0 2.3888 0.0010 -0.0977 C 0 0 0 0 0 0 2.4653 -2.9329 -0.0133 C 0 0 0 0 0 0 3.0298 -3.7369 1.0178 C 0 0 0 0 0 0 4.1815 -4.2057 0.4661 C 0 0 0 0 0 0 4.3361 -3.7379 -0.7941 O 0 0 0 0 0 0 3.2350 -2.9298 -1.0946 N 0 0 0 0 0 0 5.1721 -5.0339 0.9505 N 0 0 0 0 0 0 0.0630 -4.2729 0.1452 O 0 0 0 0 0 0 -1.1321 -5.0369 0.0841 C 0 0 0 0 0 0 -0.7483 -6.5171 0.0665 C 0 0 0 0 0 0 -4.7459 0.9766 0.9227 H 0 0 0 0 0 0 -4.7486 0.9286 -0.8392 H 0 0 0 0 0 0 -5.7886 -0.1641 0.0737 H 0 0 0 0 0 0 -3.7786 -1.3827 -0.7820 H 0 0 0 0 0 0 -3.7755 -1.3340 0.9882 H 0 0 0 0 0 0 -2.1621 -2.7342 0.1681 H 0 0 0 0 0 0 -1.0072 1.8884 -0.0537 H 0 0 0 0 0 0 1.1027 3.1631 -0.1629 H 0 0 0 0 0 0 3.2838 1.9642 -0.1899 H 0 0 0 0 0 0 3.3543 -0.4831 -0.1131 H 0 0 0 0 0 0 2.6302 -3.9346 1.9986 H 0 0 0 0 0 0 5.9574 -5.2827 0.3679 H 0 0 0 0 0 0 5.1618 -5.4615 1.8625 H 0 0 0 0 0 0 -1.7606 -4.8320 0.9520 H 0 0 0 0 0 0 -1.6970 -4.7941 -0.8175 H 0 0 0 0 0 0 -1.6336 -7.1511 0.0189 H 0 0 0 0 0 0 -0.1238 -6.7465 -0.7973 H 0 0 0 0 0 0 -0.1894 -6.7859 0.9631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 20 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 18 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 19 1 0 0 0 17 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 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 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03704661 > 9.35762 > 9.69155e-05 > 1 > ZINC03704661-1813 $$$$ ZINC03705708 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.0164 8.5119 -0.6059 C 0 0 0 0 0 0 1.0540 7.7422 0.0242 N 0 0 0 0 0 0 2.0836 8.5573 0.6648 C 0 0 0 0 0 0 1.0832 6.3838 0.0212 C 0 0 0 0 0 0 0.2513 5.6383 -0.8464 C 0 0 0 0 0 0 0.2862 4.2299 -0.8479 C 0 0 0 0 0 0 1.1510 3.5191 0.0112 C 0 0 0 0 0 0 1.9739 4.2629 0.8828 C 0 0 0 0 0 0 1.9443 5.6716 0.8885 C 0 0 0 0 0 0 1.1847 2.0425 -0.0090 C 0 0 0 0 0 0 2.3563 1.2694 0.0331 C 0 0 0 0 0 0 2.2201 -0.0974 -0.0194 C 0 0 0 0 0 0 1.0568 -0.7330 -0.1235 N 0 0 0 0 0 0 0.0065 0.0833 -0.1433 C 0 0 0 0 0 0 -0.0060 1.4140 -0.0988 N 0 0 0 0 0 0 -1.6029 -0.7192 -0.2716 S 0 0 0 0 0 0 3.4045 -0.7049 -0.0382 N 0 0 0 0 0 0 4.4838 0.2760 -0.1431 C 0 0 0 0 0 0 3.8103 1.6588 0.0344 C 0 0 0 0 0 0 -0.9911 8.0775 -0.3793 H 0 0 0 0 0 0 -0.0401 9.5447 -0.2560 H 0 0 0 0 0 0 0.1109 8.5266 -1.6890 H 0 0 0 0 0 0 3.0787 8.1670 0.4471 H 0 0 0 0 0 0 2.0644 9.5904 0.3155 H 0 0 0 0 0 0 1.9450 8.5653 1.7466 H 0 0 0 0 0 0 -0.4221 6.1300 -1.5312 H 0 0 0 0 0 0 -0.3597 3.6802 -1.5170 H 0 0 0 0 0 0 2.6261 3.7470 1.5698 H 0 0 0 0 0 0 2.5854 6.1913 1.5834 H 0 0 0 0 0 0 -1.0962 -1.9533 -0.2505 H 0 0 0 0 0 0 3.4702 -1.6374 -0.4159 H 0 0 0 0 0 0 5.2500 0.1006 0.6133 H 0 0 0 0 0 0 4.9511 0.1948 -1.1257 H 0 0 0 0 0 0 4.0883 2.1108 0.9864 H 0 0 0 0 0 0 4.0459 2.3469 -0.7785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03705708 > -92.1339 > 6.02672e-05 > 1 > ZINC03705708-1814 $$$$ ZINC03706039 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5378 -0.3596 0.1250 C 0 0 0 0 0 0 2.3605 1.0650 -0.1479 N 0 0 0 0 0 0 3.5815 1.7553 -0.5588 C 0 0 0 0 0 0 1.1673 1.7014 -0.0047 C 0 0 0 0 0 0 -0.0335 0.9681 0.1447 C 0 0 0 0 0 0 -1.2663 1.6285 0.2960 C 0 0 0 0 0 0 -1.3165 3.0339 0.2945 C 0 0 0 0 0 0 -0.1386 3.7944 0.1397 C 0 0 0 0 0 0 1.0907 3.1142 -0.0025 C 0 0 0 0 0 0 -0.1761 5.2681 0.1247 C 0 0 0 0 0 0 -1.1132 6.0335 -0.5876 C 0 0 0 0 0 0 -1.0021 7.4017 -0.5201 C 0 0 0 0 0 0 -0.0583 8.0461 0.1599 N 0 0 0 0 0 0 0.7727 7.2362 0.8106 C 0 0 0 0 0 0 0.7790 5.9050 0.8338 N 0 0 0 0 0 0 2.0702 8.0502 1.7618 S 0 0 0 0 0 0 -1.9082 8.0026 -1.2884 N 0 0 0 0 0 0 -2.6482 7.0181 -2.0767 C 0 0 0 0 0 0 -2.2180 5.6352 -1.5290 C 0 0 0 0 0 0 2.1161 -0.9580 -0.6835 H 0 0 0 0 0 0 3.5887 -0.6315 0.2307 H 0 0 0 0 0 0 2.0429 -0.6395 1.0560 H 0 0 0 0 0 0 3.3871 2.4156 -1.4050 H 0 0 0 0 0 0 3.9742 2.3560 0.2628 H 0 0 0 0 0 0 4.3630 1.0614 -0.8706 H 0 0 0 0 0 0 -0.0309 -0.1110 0.1416 H 0 0 0 0 0 0 -2.1732 1.0542 0.4157 H 0 0 0 0 0 0 -2.2637 3.5343 0.4267 H 0 0 0 0 0 0 1.9812 3.7160 -0.1001 H 0 0 0 0 0 0 1.6451 9.2807 1.4696 H 0 0 0 0 0 0 -1.7347 8.9437 -1.6058 H 0 0 0 0 0 0 -3.7247 7.1704 -1.9858 H 0 0 0 0 0 0 -2.3779 7.1206 -3.1287 H 0 0 0 0 0 0 -3.0331 5.1558 -0.9871 H 0 0 0 0 0 0 -1.8596 4.9674 -2.3134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03706039 > -98.5285 > 8.82236e-05 > 1 > ZINC03706039-1815 $$$$ ZINC03706060 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.8931 0.1025 -0.0170 C 0 0 0 0 0 0 3.6617 -0.5882 -0.1680 O 0 0 0 0 0 0 2.4952 0.1415 -0.0998 C 0 0 0 0 0 0 1.2891 -0.5686 -0.2614 C 0 0 0 0 0 0 0.0476 0.0932 -0.2065 C 0 0 0 0 0 0 -0.0016 1.4843 0.0119 C 0 0 0 0 0 0 1.1983 2.2048 0.1758 C 0 0 0 0 0 0 2.4392 1.5404 0.1204 C 0 0 0 0 0 0 -1.3367 2.2007 0.0804 C 0 0 0 0 0 0 -1.8725 2.2874 1.5148 C 0 0 0 0 0 0 -3.2140 2.9879 1.5717 C 0 0 0 0 0 0 -4.4291 2.2958 1.6305 C 0 0 0 0 0 0 -5.5829 3.0435 1.6527 C 0 0 0 0 0 0 -5.6141 4.3717 1.5913 N 0 0 0 0 0 0 -4.4079 4.9345 1.5405 C 0 0 0 0 0 0 -3.2143 4.3355 1.5240 N 0 0 0 0 0 0 -4.3731 6.7353 1.4659 S 0 0 0 0 0 0 -6.6599 2.2631 1.6828 N 0 0 0 0 0 0 -6.2862 0.8530 1.5749 C 0 0 0 0 0 0 -4.7376 0.8243 1.6342 C 0 0 0 0 0 0 5.0269 0.8537 -0.7965 H 0 0 0 0 0 0 4.9654 0.5788 0.9617 H 0 0 0 0 0 0 5.7160 -0.6075 -0.0991 H 0 0 0 0 0 0 1.3207 -1.6351 -0.4298 H 0 0 0 0 0 0 -0.8630 -0.4742 -0.3330 H 0 0 0 0 0 0 1.1730 3.2716 0.3460 H 0 0 0 0 0 0 3.3347 2.1281 0.2504 H 0 0 0 0 0 0 -1.2307 3.2040 -0.3351 H 0 0 0 0 0 0 -2.0583 1.6837 -0.5534 H 0 0 0 0 0 0 -1.9658 1.2896 1.9433 H 0 0 0 0 0 0 -1.1671 2.8286 2.1463 H 0 0 0 0 0 0 -3.0409 6.8032 1.4567 H 0 0 0 0 0 0 -7.5547 2.6318 1.4000 H 0 0 0 0 0 0 -6.6486 0.4513 0.6275 H 0 0 0 0 0 0 -6.7296 0.2703 2.3836 H 0 0 0 0 0 0 -4.2988 0.3193 0.7729 H 0 0 0 0 0 0 -4.3747 0.3608 2.5524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03706060 > -93.4872 > 8.35437e-05 > 1 > ZINC03706060-1816 $$$$ ZINC03706340 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.3359 -1.2395 2.8445 C 0 0 0 0 0 0 0.1915 -0.2105 3.9800 C 0 0 0 0 0 0 1.1501 -0.5392 5.1356 C 0 0 0 0 0 0 0.3876 1.2402 3.4909 C 0 0 0 0 0 0 -0.6722 1.6806 2.5196 C 0 0 0 0 0 0 -0.6080 1.7911 1.1053 C 0 0 0 0 0 0 -1.8125 2.2189 0.7490 C 0 0 0 0 0 0 -2.6084 2.3915 1.8556 N 0 0 0 0 0 0 -1.8869 2.0360 2.9579 N 0 0 0 0 0 0 -3.9491 2.8286 1.9484 C 0 0 0 0 0 0 -4.9397 2.0784 1.2780 C 0 0 0 0 0 0 -6.2927 2.4623 1.3419 C 0 0 0 0 0 0 -6.6640 3.6035 2.0764 C 0 0 0 0 0 0 -5.6811 4.3617 2.7419 C 0 0 0 0 0 0 -4.3210 3.9860 2.6833 C 0 0 0 0 0 0 -3.3430 4.8296 3.3621 C 0 0 0 0 0 0 -2.5733 5.5077 3.8994 N 0 0 0 0 0 0 -1.9887 2.4104 -0.5978 N 0 0 0 0 0 0 -0.6969 2.0858 -1.2246 C 0 0 0 0 0 0 0.2754 1.6223 -0.0795 C 0 0 0 0 0 0 0.1835 -2.2545 3.2124 H 0 0 0 0 0 0 -0.3997 -1.0694 2.0576 H 0 0 0 0 0 0 1.3259 -1.1950 2.3898 H 0 0 0 0 0 0 -0.8239 -0.2885 4.3730 H 0 0 0 0 0 0 1.0124 0.1502 5.9695 H 0 0 0 0 0 0 0.9781 -1.5466 5.5159 H 0 0 0 0 0 0 2.1919 -0.4757 4.8200 H 0 0 0 0 0 0 1.3730 1.3490 3.0373 H 0 0 0 0 0 0 0.3803 1.9161 4.3472 H 0 0 0 0 0 0 -4.6573 1.1973 0.7195 H 0 0 0 0 0 0 -7.0448 1.8784 0.8307 H 0 0 0 0 0 0 -7.7023 3.8991 2.1283 H 0 0 0 0 0 0 -5.9740 5.2412 3.2983 H 0 0 0 0 0 0 -2.7530 2.8418 -1.0969 H 0 0 0 0 0 0 -0.3037 2.9668 -1.7339 H 0 0 0 0 0 0 -0.8269 1.3001 -1.9702 H 0 0 0 0 0 0 0.5893 0.5872 -0.2166 H 0 0 0 0 0 0 1.1656 2.2499 -0.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03706340 > 50.4656 > 9.52903e-05 > 1 > ZINC03706340-1817 $$$$ ZINC03711133 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.4615 -0.3367 -3.1733 C 0 0 0 0 0 0 -1.1055 -0.2322 -1.9126 O 0 0 0 0 0 0 -0.4201 -0.6300 -0.7818 C 0 0 0 0 0 0 0.9030 -1.1426 -0.8172 C 0 0 0 0 0 0 1.5546 -1.5323 0.3676 C 0 0 0 0 0 0 0.8965 -1.4130 1.6031 C 0 0 0 0 0 0 -0.4151 -0.9065 1.6461 C 0 0 0 0 0 0 -1.0868 -0.5186 0.4665 C 0 0 0 0 0 0 -2.4621 0.0079 0.5762 C 0 0 0 0 0 0 -3.6268 -0.6987 0.1890 C 0 0 0 0 0 0 -4.8439 -0.0148 0.3931 C 0 0 0 0 0 0 -4.9000 1.2098 0.9146 N 0 0 0 0 0 0 -3.7417 1.7536 1.2461 C 0 0 0 0 0 0 -2.5361 1.2313 1.1311 N 0 0 0 0 0 0 -3.8112 3.4040 1.9683 S 0 0 0 0 0 0 -6.0521 -0.5219 0.1131 N 0 0 0 0 0 0 -6.4017 -1.9286 0.0612 C 0 0 0 0 0 0 -5.9415 -2.5982 -1.2407 C 0 0 0 0 0 0 -4.4805 -2.3039 -1.6242 C 0 0 0 0 0 0 -3.5435 -2.1025 -0.4216 C 0 0 0 0 0 0 0.4378 0.2793 -3.2144 H 0 0 0 0 0 0 -0.2053 -1.3711 -3.4059 H 0 0 0 0 0 0 -1.1381 0.0171 -3.9511 H 0 0 0 0 0 0 1.4452 -1.2457 -1.7442 H 0 0 0 0 0 0 2.5629 -1.9187 0.3278 H 0 0 0 0 0 0 1.3957 -1.7045 2.5162 H 0 0 0 0 0 0 -0.9228 -0.8047 2.5942 H 0 0 0 0 0 0 -2.4854 3.5170 2.0674 H 0 0 0 0 0 0 -6.7942 0.1233 0.3358 H 0 0 0 0 0 0 -5.9591 -2.4292 0.9235 H 0 0 0 0 0 0 -7.4817 -2.0320 0.1707 H 0 0 0 0 0 0 -6.0768 -3.6752 -1.1344 H 0 0 0 0 0 0 -6.5909 -2.2968 -2.0636 H 0 0 0 0 0 0 -4.1181 -3.1355 -2.2297 H 0 0 0 0 0 0 -4.4286 -1.4270 -2.2714 H 0 0 0 0 0 0 -2.5307 -2.2995 -0.7668 H 0 0 0 0 0 0 -3.7344 -2.8465 0.3520 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 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 14 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03711133 > -86.3394 > 8.55705e-05 > 1 > ZINC03711133-1818 $$$$ ZINC03711154 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.1940 4.4698 0.6828 C 0 0 0 0 0 0 7.1340 4.6024 -0.2526 O 0 0 0 0 0 0 6.0291 3.7941 -0.1018 C 0 0 0 0 0 0 4.9823 3.9639 -1.0281 C 0 0 0 0 0 0 3.8157 3.1785 -0.9488 C 0 0 0 0 0 0 3.6693 2.1988 0.0555 C 0 0 0 0 0 0 4.7151 2.0365 0.9896 C 0 0 0 0 0 0 5.8847 2.8193 0.9157 C 0 0 0 0 0 0 2.4450 1.3771 0.1321 C 0 0 0 0 0 0 2.4283 -0.0384 0.1233 C 0 0 0 0 0 0 1.1528 -0.6261 0.2671 C 0 0 0 0 0 0 0.0353 0.0946 0.3635 N 0 0 0 0 0 0 0.1875 1.4074 0.3264 C 0 0 0 0 0 0 1.3116 2.0903 0.2242 N 0 0 0 0 0 0 -1.3268 2.3787 0.4460 S 0 0 0 0 0 0 0.9367 -1.9459 0.3447 N 0 0 0 0 0 0 1.8844 -2.9269 0.8383 C 0 0 0 0 0 0 2.9297 -3.3050 -0.2179 C 0 0 0 0 0 0 3.5406 -2.1011 -0.9545 C 0 0 0 0 0 0 3.7155 -0.8492 -0.0774 C 0 0 0 0 0 0 8.6287 3.4699 0.6534 H 0 0 0 0 0 0 8.9833 5.1793 0.4346 H 0 0 0 0 0 0 7.8601 4.6903 1.6976 H 0 0 0 0 0 0 5.0746 4.7085 -1.8053 H 0 0 0 0 0 0 3.0163 3.3264 -1.6604 H 0 0 0 0 0 0 4.6118 1.3005 1.7731 H 0 0 0 0 0 0 6.6546 2.6537 1.6533 H 0 0 0 0 0 0 -2.1224 1.3101 0.5151 H 0 0 0 0 0 0 -0.0405 -2.1700 0.4496 H 0 0 0 0 0 0 1.3452 -3.8162 1.1664 H 0 0 0 0 0 0 2.3740 -2.5213 1.7251 H 0 0 0 0 0 0 2.4887 -3.9811 -0.9515 H 0 0 0 0 0 0 3.7218 -3.8725 0.2722 H 0 0 0 0 0 0 2.9385 -1.8494 -1.8290 H 0 0 0 0 0 0 4.5117 -2.4061 -1.3467 H 0 0 0 0 0 0 4.4550 -0.2224 -0.5751 H 0 0 0 0 0 0 4.1411 -1.1089 0.8921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03711154 > -102.665 > 0.000103863 > 1 > ZINC03711154-1819 $$$$ ZINC03711229 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4794 -0.2569 -0.4832 C 0 0 0 0 0 0 2.3242 1.1539 -0.5244 O 0 0 0 0 0 0 1.1193 1.6880 -0.1236 C 0 0 0 0 0 0 0.0054 0.9190 0.2943 C 0 0 0 0 0 0 -1.1866 1.5550 0.6895 C 0 0 0 0 0 0 -1.2775 2.9595 0.6664 C 0 0 0 0 0 0 -0.1831 3.7442 0.2447 C 0 0 0 0 0 0 1.0077 3.0921 -0.1394 C 0 0 0 0 0 0 -0.2707 5.2156 0.2152 C 0 0 0 0 0 0 -1.2396 5.9442 -0.5154 C 0 0 0 0 0 0 -1.1826 7.3460 -0.3590 C 0 0 0 0 0 0 -0.2599 7.9492 0.3908 N 0 0 0 0 0 0 0.6054 7.1535 0.9964 C 0 0 0 0 0 0 0.6546 5.8358 0.9639 N 0 0 0 0 0 0 1.8568 7.9733 2.0028 S 0 0 0 0 0 0 -2.0493 8.2013 -0.9175 N 0 0 0 0 0 0 -3.4218 7.8965 -1.2745 C 0 0 0 0 0 0 -3.5209 7.1477 -2.6090 C 0 0 0 0 0 0 -2.5233 5.9859 -2.7519 C 0 0 0 0 0 0 -2.2388 5.2354 -1.4394 C 0 0 0 0 0 0 1.7756 -0.7548 -1.1514 H 0 0 0 0 0 0 3.4856 -0.5174 -0.8115 H 0 0 0 0 0 0 2.3530 -0.6425 0.5293 H 0 0 0 0 0 0 0.0412 -0.1591 0.3243 H 0 0 0 0 0 0 -2.0312 0.9645 1.0135 H 0 0 0 0 0 0 -2.1907 3.4469 0.9753 H 0 0 0 0 0 0 1.8532 3.6895 -0.4483 H 0 0 0 0 0 0 1.4236 9.2017 1.7145 H 0 0 0 0 0 0 -1.8457 9.1608 -0.6854 H 0 0 0 0 0 0 -3.8647 7.3012 -0.4744 H 0 0 0 0 0 0 -3.9965 8.8220 -1.3212 H 0 0 0 0 0 0 -4.5383 6.7691 -2.7144 H 0 0 0 0 0 0 -3.3741 7.8428 -3.4367 H 0 0 0 0 0 0 -2.9253 5.2879 -3.4874 H 0 0 0 0 0 0 -1.5837 6.3459 -3.1741 H 0 0 0 0 0 0 -1.8350 4.2625 -1.7186 H 0 0 0 0 0 0 -3.1627 5.0352 -0.8963 H 0 0 0 0 0 0 1 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 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03711229 > -106.747 > 9.08758e-05 > 1 > ZINC03711229-1820 $$$$ ZINC03711302 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7278 -1.6944 -2.9511 C 0 0 0 0 0 0 1.1486 -2.5064 -2.5872 S 0 0 0 0 0 0 1.3474 -3.2127 -0.9769 C 0 0 0 0 0 0 1.4475 -4.6157 -0.8842 C 0 0 0 0 0 0 1.6125 -5.2376 0.3670 C 0 0 0 0 0 0 1.6788 -4.4538 1.5326 C 0 0 0 0 0 0 1.5725 -3.0525 1.4406 C 0 0 0 0 0 0 1.3973 -2.4103 0.1947 C 0 0 0 0 0 0 1.2832 -0.9386 0.1792 C 0 0 0 0 0 0 0.0694 -0.2289 0.0133 C 0 0 0 0 0 0 0.1860 1.1771 0.0475 C 0 0 0 0 0 0 1.3583 1.7942 0.2279 N 0 0 0 0 0 0 2.4059 1.0150 0.3945 C 0 0 0 0 0 0 2.4498 -0.2971 0.3880 N 0 0 0 0 0 0 3.5929 1.6423 0.5928 N 0 0 0 0 0 0 -0.8469 2.0236 -0.0764 N 0 0 0 0 0 0 -2.2352 1.7377 0.2320 C 0 0 0 0 0 0 -2.9199 0.9067 -0.8617 C 0 0 0 0 0 0 -2.1242 -0.3311 -1.3125 C 0 0 0 0 0 0 -1.2597 -0.9598 -0.2074 C 0 0 0 0 0 0 2.9095 -0.8689 -2.2641 H 0 0 0 0 0 0 3.5493 -2.4054 -2.8627 H 0 0 0 0 0 0 2.7205 -1.2977 -3.9662 H 0 0 0 0 0 0 1.4008 -5.2167 -1.7807 H 0 0 0 0 0 0 1.6922 -6.3134 0.4304 H 0 0 0 0 0 0 1.8119 -4.9246 2.4963 H 0 0 0 0 0 0 1.6275 -2.4493 2.3354 H 0 0 0 0 0 0 4.4216 1.0830 0.4861 H 0 0 0 0 0 0 3.6299 2.6202 0.3610 H 0 0 0 0 0 0 -0.5592 2.9879 -0.0168 H 0 0 0 0 0 0 -2.7697 2.6777 0.3726 H 0 0 0 0 0 0 -2.2794 1.2169 1.1896 H 0 0 0 0 0 0 -3.1242 1.5322 -1.7316 H 0 0 0 0 0 0 -3.8945 0.5912 -0.4873 H 0 0 0 0 0 0 -1.4921 -0.0844 -2.1672 H 0 0 0 0 0 0 -2.8348 -1.0720 -1.6810 H 0 0 0 0 0 0 -1.0733 -1.9932 -0.4932 H 0 0 0 0 0 0 -1.8062 -1.0147 0.7342 H 0 0 0 0 0 0 1 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 14 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 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 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03711302 > -112.896 > 5.14334e-05 > 1 > ZINC03711302-1821 $$$$ ZINC03711330 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1832 0.0718 -5.0130 C 0 0 0 0 0 0 1.8952 -0.6539 -6.1836 C 0 0 0 0 0 0 0.5740 -0.7103 -6.6660 C 0 0 0 0 0 0 -0.4629 -0.0438 -5.9845 C 0 0 0 0 0 0 -0.1770 0.6893 -4.8060 C 0 0 0 0 0 0 1.1507 0.7401 -4.3276 C 0 0 0 0 0 0 -1.2642 1.4215 -4.0311 C 0 0 0 0 0 0 -1.8883 0.5822 -2.9214 C 0 0 0 0 0 0 -1.7548 0.7801 -1.5798 C 0 0 0 0 0 0 -2.4839 -0.1647 -0.7260 C 0 0 0 0 0 0 -3.1950 -1.1411 -1.2495 N 0 0 0 0 0 0 -3.3141 -1.3433 -2.5913 C 0 0 0 0 0 0 -3.9716 -2.2535 -3.0774 O 0 0 0 0 0 0 -2.6481 -0.4546 -3.4168 N 0 0 0 0 0 0 -2.7431 -0.6272 -4.4087 H 0 0 0 0 0 0 -2.5146 -0.1256 0.6191 N 0 0 0 0 0 0 -2.3773 1.0772 1.4196 C 0 0 0 0 0 0 -0.9132 1.4954 1.5916 C 0 0 0 0 0 0 -0.0984 1.4410 0.2912 C 0 0 0 0 0 0 -0.8846 1.8795 -0.9569 C 0 0 0 0 0 0 -2.0692 -0.1533 -6.6133 Cl 0 0 0 0 0 0 3.1967 0.1140 -4.6395 H 0 0 0 0 0 0 2.6852 -1.1693 -6.7104 H 0 0 0 0 0 0 0.3516 -1.2704 -7.5626 H 0 0 0 0 0 0 1.3852 1.2906 -3.4283 H 0 0 0 0 0 0 -2.0560 1.7338 -4.7121 H 0 0 0 0 0 0 -0.8697 2.3633 -3.6559 H 0 0 0 0 0 0 -2.9731 -0.8913 1.0915 H 0 0 0 0 0 0 -2.9482 1.8785 0.9478 H 0 0 0 0 0 0 -2.8354 0.9132 2.3958 H 0 0 0 0 0 0 -0.4310 0.8616 2.3373 H 0 0 0 0 0 0 -0.8880 2.5071 1.9993 H 0 0 0 0 0 0 0.2889 0.4322 0.1376 H 0 0 0 0 0 0 0.7812 2.0748 0.4117 H 0 0 0 0 0 0 -1.4961 2.7582 -0.7510 H 0 0 0 0 0 0 -0.1376 2.1941 -1.6812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03711330 > -14.7532 > 0.000128861 > 1 > ZINC03711330-1822 $$$$ ZINC03711332 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.1405 1.8182 -3.5668 C 0 0 0 0 0 0 4.8562 3.0427 -4.1974 C 0 0 0 0 0 0 4.1470 4.0393 -3.5017 C 0 0 0 0 0 0 3.7173 3.8204 -2.1780 C 0 0 0 0 0 0 3.9984 2.5868 -1.5381 C 0 0 0 0 0 0 4.7141 1.5927 -2.2443 C 0 0 0 0 0 0 3.5386 2.3085 -0.1099 C 0 0 0 0 0 0 2.2215 1.5428 -0.0516 C 0 0 0 0 0 0 2.1102 0.1611 0.2554 C 0 0 0 0 0 0 0.7839 -0.3329 0.2756 C 0 0 0 0 0 0 -0.2765 0.4310 -0.0042 N 0 0 0 0 0 0 -0.0265 1.6939 -0.2786 C 0 0 0 0 0 0 1.1388 2.2957 -0.3147 N 0 0 0 0 0 0 -1.0992 2.4751 -0.5562 N 0 0 0 0 0 0 0.4535 -1.5915 0.5974 N 0 0 0 0 0 0 1.1971 -2.4534 1.4956 C 0 0 0 0 0 0 2.3954 -3.1113 0.8023 C 0 0 0 0 0 0 3.2316 -2.1422 -0.0499 C 0 0 0 0 0 0 3.3347 -0.7224 0.5335 C 0 0 0 0 0 0 2.8659 5.0945 -1.3781 Cl 0 0 0 0 0 0 5.6830 1.0496 -4.0991 H 0 0 0 0 0 0 5.1803 3.2187 -5.2129 H 0 0 0 0 0 0 3.9292 4.9809 -3.9839 H 0 0 0 0 0 0 4.9374 0.6438 -1.7818 H 0 0 0 0 0 0 3.4088 3.2437 0.4336 H 0 0 0 0 0 0 4.3284 1.8021 0.4393 H 0 0 0 0 0 0 -1.9460 1.9930 -0.8024 H 0 0 0 0 0 0 -0.8946 3.3512 -1.0061 H 0 0 0 0 0 0 -0.5447 -1.7298 0.5664 H 0 0 0 0 0 0 0.5304 -3.2172 1.8972 H 0 0 0 0 0 0 1.5317 -1.8603 2.3483 H 0 0 0 0 0 0 2.0539 -3.9325 0.1707 H 0 0 0 0 0 0 3.0274 -3.5651 1.5667 H 0 0 0 0 0 0 2.8315 -2.0897 -1.0637 H 0 0 0 0 0 0 4.2314 -2.5662 -0.1516 H 0 0 0 0 0 0 4.2225 -0.2822 0.0911 H 0 0 0 0 0 0 3.5215 -0.7562 1.6074 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03711332 > -128.854 > 7.78983e-05 > 1 > ZINC03711332-1823 $$$$ ZINC03715970 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9291 3.6223 0.0110 C 0 0 0 0 0 0 1.2806 2.1338 -0.0006 C 0 0 0 0 0 0 0.0675 1.3967 0.0085 O 0 0 0 0 0 0 0.1082 0.0172 0.0002 C 0 0 0 0 0 0 1.3330 -0.6965 -0.0165 C 0 0 0 0 0 0 1.3556 -2.1005 -0.0249 C 0 0 0 0 0 0 0.1553 -2.8339 -0.0167 C 0 0 0 0 0 0 -1.0656 -2.1247 -0.0001 C 0 0 0 0 0 0 -1.1211 -0.7053 0.0087 C 0 0 0 0 0 0 -2.4906 0.0256 0.0270 C 0 0 0 0 0 0 -3.6963 -0.9448 0.0338 C 0 0 0 0 0 0 -2.6259 0.8898 1.2997 C 0 0 0 0 0 0 -2.6520 0.9045 -1.2326 C 0 0 0 0 0 0 0.1886 -4.3072 -0.0256 C 0 0 0 0 0 0 1.3296 -5.1683 -0.0432 C 0 0 0 0 0 0 0.8094 -6.4275 -0.0447 C 0 0 0 0 0 0 -0.5553 -6.2976 -0.0289 N 0 0 0 0 0 0 -0.9425 -5.0089 -0.0172 N 0 0 0 0 0 0 -1.2279 -7.0507 -0.0258 H 0 0 0 0 0 0 1.4124 -7.6727 -0.0586 N 0 0 0 0 0 0 1.8289 4.2372 0.0046 H 0 0 0 0 0 0 0.3332 3.8875 -0.8624 H 0 0 0 0 0 0 0.3521 3.8782 0.8998 H 0 0 0 0 0 0 1.8814 1.8924 0.8775 H 0 0 0 0 0 0 1.8623 1.9018 -0.8940 H 0 0 0 0 0 0 2.2843 -0.1891 -0.0234 H 0 0 0 0 0 0 2.3073 -2.6083 -0.0375 H 0 0 0 0 0 0 -1.9677 -2.7137 0.0058 H 0 0 0 0 0 0 -3.6926 -1.5893 0.9138 H 0 0 0 0 0 0 -4.6429 -0.4034 0.0467 H 0 0 0 0 0 0 -3.7108 -1.5790 -0.8536 H 0 0 0 0 0 0 -1.8913 1.6912 1.3491 H 0 0 0 0 0 0 -3.6056 1.3647 1.3559 H 0 0 0 0 0 0 -2.5036 0.2834 2.1977 H 0 0 0 0 0 0 -2.5483 0.3086 -2.1399 H 0 0 0 0 0 0 -3.6326 1.3799 -1.2631 H 0 0 0 0 0 0 -1.9185 1.7065 -1.2878 H 0 0 0 0 0 0 2.3723 -4.8947 -0.0532 H 0 0 0 0 0 0 0.9191 -8.5530 -0.0582 H 0 0 0 0 0 0 2.4172 -7.7736 -0.0703 H 0 0 0 0 0 0 1 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 14 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 38 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03715970 > -2.25717 > 0.000130904 > 1 > ZINC03715970-1824 $$$$ ZINC03778001 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.4841 4.2504 1.4161 C 0 0 0 0 0 0 -1.1607 3.4605 1.3818 C 0 0 2 0 0 0 -0.8491 3.3065 2.4155 H 0 0 0 0 0 0 -0.0599 4.2518 0.6599 C 0 0 0 0 0 0 1.2848 3.5229 0.7125 C 0 0 0 0 0 0 1.1668 2.0531 0.3363 C 0 0 0 0 0 0 -0.0612 1.3300 0.3704 C 0 0 0 0 0 0 -0.0491 -0.0540 -0.0030 C 0 0 0 0 0 0 1.1670 -0.6786 -0.3903 C 0 0 0 0 0 0 1.5882 -1.9959 -0.8053 C 0 0 0 0 0 0 0.9469 -3.2441 -0.9991 C 0 0 0 0 0 0 1.6677 -4.3756 -1.4238 C 0 0 0 0 0 0 3.0497 -4.2843 -1.6629 C 0 0 0 0 0 0 3.7131 -3.0590 -1.4755 C 0 0 0 0 0 0 2.9938 -1.9208 -1.0502 C 0 0 0 0 0 0 3.4433 -0.6218 -0.8009 N 0 0 0 0 0 0 2.3331 0.1264 -0.3925 C 0 0 0 0 0 0 4.8087 -0.1523 -0.9353 C 0 0 0 0 0 0 -1.1585 -0.8159 0.0084 N 0 0 0 0 0 0 -1.3229 2.0565 0.7663 C 0 0 0 0 0 0 -2.4543 1.5873 0.6328 O 0 0 0 0 0 0 -2.8768 4.4204 0.4125 H 0 0 0 0 0 0 -3.2509 3.7197 1.9830 H 0 0 0 0 0 0 -2.3522 5.2233 1.8902 H 0 0 0 0 0 0 0.0458 5.2466 1.0951 H 0 0 0 0 0 0 -0.3509 4.4048 -0.3811 H 0 0 0 0 0 0 1.6916 3.5851 1.7234 H 0 0 0 0 0 0 1.9968 4.0273 0.0571 H 0 0 0 0 0 0 -0.1130 -3.3462 -0.8160 H 0 0 0 0 0 0 1.1584 -5.3195 -1.5645 H 0 0 0 0 0 0 3.5986 -5.1581 -1.9880 H 0 0 0 0 0 0 4.7768 -3.0066 -1.6601 H 0 0 0 0 0 0 5.3865 -0.4575 -0.0627 H 0 0 0 0 0 0 5.2611 -0.5783 -1.8310 H 0 0 0 0 0 0 4.8329 0.9337 -1.0199 H 0 0 0 0 0 0 -1.1971 -1.6969 -0.4819 H 0 0 0 0 0 0 -2.0585 -0.3613 0.1537 H 0 0 0 0 0 0 2.3119 1.4403 -0.0367 N 0 3 0 0 0 0 3.1760 1.9873 -0.0469 H 0 0 0 0 0 0 1 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 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 38 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 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 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 17 38 2 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03778001 > 2_R_20_4_1_3 > 77.4417 > 0.000117173 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC03778001-1825 $$$$ ZINC03778005 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.6786 -2.1972 4.3086 C 0 0 0 0 0 0 -0.8770 -0.9805 4.7950 C 0 0 0 0 0 0 -1.5641 0.2723 4.5241 N 0 0 0 0 0 0 -2.5422 0.8661 5.3271 C 0 0 0 0 0 0 -3.0979 0.4258 6.5485 C 0 0 0 0 0 0 -4.0783 1.1966 7.1975 C 0 0 0 0 0 0 -4.5044 2.4092 6.6290 C 0 0 0 0 0 0 -3.9556 2.8509 5.4109 C 0 0 0 0 0 0 -2.9699 2.0927 4.7324 C 0 0 0 0 0 0 -2.2254 2.2424 3.5043 C 0 0 0 0 0 0 -1.3780 1.1099 3.4171 C 0 0 0 0 0 0 -0.4355 1.8065 1.3598 C 0 0 0 0 0 0 -1.2440 2.9810 1.3565 C 0 0 0 0 0 0 -2.1493 3.1900 2.4482 C 0 0 0 0 0 0 -2.9453 4.2723 2.5293 N 0 0 0 0 0 0 -1.1304 3.9386 0.1954 C 0 0 0 0 0 0 -1.8700 4.9048 0.0137 O 0 0 0 0 0 0 -0.0102 3.6916 -0.8173 C 0 0 0 0 0 0 0.2426 2.1980 -1.0513 C 0 0 0 0 0 0 0.5617 1.4737 0.2587 C 0 0 0 0 0 0 -2.6504 -2.2570 4.8010 H 0 0 0 0 0 0 -1.8521 -2.1589 3.2324 H 0 0 0 0 0 0 -1.1462 -3.1247 4.5235 H 0 0 0 0 0 0 0.1030 -0.9565 4.3183 H 0 0 0 0 0 0 -0.6931 -1.0522 5.8675 H 0 0 0 0 0 0 -2.7805 -0.5037 6.9998 H 0 0 0 0 0 0 -4.5046 0.8616 8.1337 H 0 0 0 0 0 0 -5.2563 3.0037 7.1304 H 0 0 0 0 0 0 -4.3004 3.7886 4.9999 H 0 0 0 0 0 0 -3.7222 4.3179 3.1712 H 0 0 0 0 0 0 -2.9898 4.9140 1.7395 H 0 0 0 0 0 0 0.8952 4.1799 -0.4560 H 0 0 0 0 0 0 -0.2740 4.1777 -1.7575 H 0 0 0 0 0 0 1.0544 2.0589 -1.7663 H 0 0 0 0 0 0 -0.6445 1.7546 -1.5073 H 0 0 0 0 0 0 0.5884 0.3972 0.0814 H 0 0 0 0 0 0 1.5582 1.7597 0.6003 H 0 0 0 0 0 0 -0.5229 0.9189 2.3747 N 0 3 0 0 0 0 0.0703 0.0861 2.3461 H 0 0 0 0 0 0 1 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 14 2 0 0 0 10 11 1 0 0 0 11 38 2 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 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 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03778005 > 87.0432 > 6.55746e-05 > 1 > ZINC03778005-1826 $$$$ ZINC03778009 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3757 0.4960 -2.9324 C 0 0 0 0 0 0 4.7344 0.3257 -1.4393 C 0 0 0 0 0 0 4.7708 1.6916 -0.7212 C 0 0 0 0 0 0 3.4131 2.4009 -0.6835 C 0 0 0 0 0 0 2.2678 1.4674 -0.3236 C 0 0 0 0 0 0 2.3642 0.0465 -0.3737 C 0 0 0 0 0 0 1.2128 -0.7287 -0.0161 C 0 0 0 0 0 0 0.0081 -0.0821 0.3702 C 0 0 0 0 0 0 -1.3200 -0.4826 0.7712 C 0 0 0 0 0 0 -1.9896 -1.7187 0.9455 C 0 0 0 0 0 0 -3.3335 -1.7673 1.3604 C 0 0 0 0 0 0 -4.0398 -0.5779 1.6088 C 0 0 0 0 0 0 -3.4016 0.6635 1.4404 C 0 0 0 0 0 0 -2.0531 0.7171 1.0249 C 0 0 0 0 0 0 -1.2329 1.8241 0.7940 N 0 0 0 0 0 0 0.0142 1.3347 0.3886 C 0 0 0 0 0 0 -1.6169 3.2146 0.9415 C 0 0 0 0 0 0 1.2091 -2.0744 -0.0436 N 0 0 0 0 0 0 3.6780 -0.5835 -0.7651 C 0 0 0 0 0 0 3.9366 -1.7762 -0.5934 O 0 0 0 0 0 0 6.1411 -0.3104 -1.3476 C 0 0 0 0 0 0 5.0698 1.1732 -3.4319 H 0 0 0 0 0 0 4.4253 -0.4587 -3.4593 H 0 0 0 0 0 0 3.3699 0.8888 -3.0828 H 0 0 0 0 0 0 5.5149 2.3484 -1.1745 H 0 0 0 0 0 0 5.1049 1.5352 0.3066 H 0 0 0 0 0 0 3.2036 2.8409 -1.6599 H 0 0 0 0 0 0 3.4594 3.2304 0.0240 H 0 0 0 0 0 0 -1.4744 -2.6490 0.7547 H 0 0 0 0 0 0 -3.8261 -2.7221 1.4863 H 0 0 0 0 0 0 -5.0731 -0.6217 1.9261 H 0 0 0 0 0 0 -3.9600 1.5690 1.6317 H 0 0 0 0 0 0 -2.1889 3.5293 0.0685 H 0 0 0 0 0 0 -2.2302 3.3375 1.8345 H 0 0 0 0 0 0 -0.7348 3.8465 1.0396 H 0 0 0 0 0 0 2.0980 -2.5550 -0.1734 H 0 0 0 0 0 0 0.5069 -2.6043 0.4503 H 0 0 0 0 0 0 6.4308 -0.5032 -0.3133 H 0 0 0 0 0 0 6.1899 -1.2634 -1.8776 H 0 0 0 0 0 0 6.9028 0.3367 -1.7839 H 0 0 0 0 0 0 1.1131 2.0624 0.0485 N 0 3 0 0 0 0 1.0769 3.0843 0.0695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 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 4 28 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 16 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 16 41 2 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03778009 > 79.6702 > 7.72823e-05 > 1 > ZINC03778009-1827 $$$$ ZINC03778012 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.0475 5.3350 -0.9752 C 0 0 0 0 0 0 4.7853 3.9334 -0.7111 N 0 0 0 0 0 0 5.7300 2.9043 -0.7275 C 0 0 0 0 0 0 7.1162 2.9554 -0.9915 C 0 0 0 0 0 0 7.8867 1.7800 -0.9498 C 0 0 0 0 0 0 7.2749 0.5527 -0.6420 C 0 0 0 0 0 0 5.8939 0.4972 -0.3775 C 0 0 0 0 0 0 5.0922 1.6644 -0.4162 C 0 0 0 0 0 0 3.6944 1.9571 -0.2039 C 0 0 0 0 0 0 3.5531 3.3557 -0.3838 C 0 0 0 0 0 0 1.2303 3.3155 0.0710 C 0 0 0 0 0 0 1.2687 1.9055 0.2732 C 0 0 0 0 0 0 2.5217 1.2261 0.1266 C 0 0 0 0 0 0 2.6492 -0.1016 0.3073 N 0 0 0 0 0 0 -0.0157 1.1851 0.5922 C 0 0 0 0 0 0 -0.1526 -0.0354 0.4935 O 0 0 0 0 0 0 -1.2007 2.0582 1.0613 C 0 0 1 0 0 0 -0.9599 2.4053 2.0672 H 0 0 0 0 0 0 -1.3132 3.2978 0.1581 C 0 0 0 0 0 0 -0.0386 4.1467 0.1985 C 0 0 0 0 0 0 -2.5497 1.2989 1.1340 C 0 0 0 0 0 0 -2.7100 0.4670 2.3401 C 0 0 0 0 0 0 -2.8304 -0.2257 3.3380 C 0 0 0 0 0 0 5.4802 5.7982 -0.0882 H 0 0 0 0 0 0 5.7462 5.4316 -1.8064 H 0 0 0 0 0 0 4.1258 5.8534 -1.2375 H 0 0 0 0 0 0 7.6027 3.8917 -1.2258 H 0 0 0 0 0 0 8.9491 1.8165 -1.1508 H 0 0 0 0 0 0 7.8689 -0.3507 -0.6061 H 0 0 0 0 0 0 5.4524 -0.4589 -0.1361 H 0 0 0 0 0 0 3.4475 -0.5998 -0.0568 H 0 0 0 0 0 0 1.7988 -0.6571 0.3863 H 0 0 0 0 0 0 -2.1657 3.9131 0.4488 H 0 0 0 0 0 0 -1.5069 2.9770 -0.8674 H 0 0 0 0 0 0 0.0039 4.6868 1.1461 H 0 0 0 0 0 0 -0.0788 4.9008 -0.5894 H 0 0 0 0 0 0 -3.3835 2.0013 1.1435 H 0 0 0 0 0 0 -2.6968 0.6614 0.2606 H 0 0 0 0 0 0 -2.9464 -0.8409 4.2031 H 0 0 0 0 0 0 2.3571 3.9913 -0.2447 N 0 3 0 0 0 0 2.2964 5.0034 -0.3792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 40 2 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 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 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 3 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03778012 > 17_S_15_21_19_18 > 77.1769 > 9.06925e-05 > 1 > 17_S_15_21_19_18 > 17_S_15_21_19_18 > ZINC03778012-1828 $$$$ ZINC03779780 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5979 8.9871 0.1247 C 0 0 0 0 0 0 1.6904 7.7624 0.0854 C 0 0 0 0 0 0 0.2621 7.8118 0.0258 C 0 0 0 0 0 0 -0.4599 6.5711 -0.0258 C 0 0 0 0 0 0 0.2395 5.3340 -0.0136 C 0 0 0 0 0 0 -0.1006 3.9302 -0.0430 C 0 0 0 0 0 0 -1.3046 3.1851 -0.0963 C 0 0 0 0 0 0 -1.2908 1.7781 -0.1202 C 0 0 0 0 0 0 -0.0700 1.0826 -0.0906 C 0 0 0 0 0 0 1.1403 1.7954 -0.0326 C 0 0 0 0 0 0 1.1315 3.2072 -0.0058 C 0 0 0 0 0 0 2.1992 4.1055 0.0591 N 0 0 0 0 0 0 1.6531 5.3935 0.0487 C 0 0 0 0 0 0 3.6057 3.7571 0.1186 C 0 0 0 0 0 0 -1.8061 6.5060 -0.0628 N 0 0 0 0 0 0 -0.4238 9.1551 0.0444 C 0 0 0 0 0 0 -0.0224 10.1183 0.6981 O 0 0 0 0 0 0 -1.5057 9.2155 -0.7574 O 0 0 0 0 0 0 -2.2317 10.4320 -0.8557 C 0 0 0 0 0 0 2.5178 9.4932 1.0881 H 0 0 0 0 0 0 3.6462 8.7257 -0.0226 H 0 0 0 0 0 0 2.3312 9.6993 -0.6576 H 0 0 0 0 0 0 -2.2591 3.6903 -0.1162 H 0 0 0 0 0 0 -2.2218 1.2287 -0.1607 H 0 0 0 0 0 0 -0.0657 0.0009 -0.1096 H 0 0 0 0 0 0 2.0706 1.2457 -0.0076 H 0 0 0 0 0 0 3.9651 3.5193 -0.8827 H 0 0 0 0 0 0 4.1873 4.5858 0.5215 H 0 0 0 0 0 0 3.7469 2.8909 0.7652 H 0 0 0 0 0 0 -2.2627 5.6341 -0.2864 H 0 0 0 0 0 0 -2.3337 7.3346 -0.3131 H 0 0 0 0 0 0 -3.0715 10.3119 -1.5401 H 0 0 0 0 0 0 -2.6254 10.7307 0.1169 H 0 0 0 0 0 0 -1.5973 11.2349 -1.2340 H 0 0 0 0 0 0 2.3304 6.5712 0.0916 N 0 3 0 0 0 0 3.3520 6.5730 0.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 2 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03779780 > 76.6606 > 7.22596e-05 > 1 > ZINC03779780-1829 $$$$ ZINC03787862 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0803 2.8962 -3.3174 C 0 0 0 0 0 0 1.8961 1.8376 -2.2196 C 0 0 0 0 0 0 2.9148 0.6987 -2.3627 C 0 0 0 0 0 0 1.9207 2.4318 -0.8445 C 0 0 0 0 0 0 1.0577 2.3093 0.2123 C 0 0 0 0 0 0 1.6639 3.1112 1.2171 C 0 0 0 0 0 0 1.2335 3.3513 2.4769 O 0 0 0 0 0 0 2.7943 3.6769 0.8548 N 0 0 0 0 0 0 1.8633 3.9174 2.8936 H 0 0 0 0 0 0 2.9474 3.2455 -0.4119 N 0 0 0 0 0 0 3.7464 3.5089 -0.9718 H 0 0 0 0 0 0 -0.2209 1.5200 0.3270 C 0 0 0 0 0 0 0.0079 0.0458 0.0368 C 0 0 0 0 0 0 0.8961 -0.6990 0.8407 C 0 0 0 0 0 0 1.1329 -2.0595 0.5657 C 0 0 0 0 0 0 0.4810 -2.6856 -0.5159 C 0 0 0 0 0 0 0.7177 -4.0465 -0.7994 C 0 0 0 0 0 0 0.0637 -4.6667 -1.8820 C 0 0 0 0 0 0 -0.8288 -3.9288 -2.6837 C 0 0 0 0 0 0 -1.0692 -2.5691 -2.4047 C 0 0 0 0 0 0 -0.4169 -1.9431 -1.3224 C 0 0 0 0 0 0 -0.6523 -0.5818 -1.0408 C 0 0 0 0 0 0 1.3200 3.6742 -3.2379 H 0 0 0 0 0 0 3.0565 3.3772 -3.2573 H 0 0 0 0 0 0 1.9917 2.4518 -4.3091 H 0 0 0 0 0 0 0.9094 1.4013 -2.3755 H 0 0 0 0 0 0 2.7224 -0.0842 -1.6274 H 0 0 0 0 0 0 2.8585 0.2386 -3.3493 H 0 0 0 0 0 0 3.9357 1.0499 -2.2128 H 0 0 0 0 0 0 -0.9803 1.9175 -0.3462 H 0 0 0 0 0 0 -0.6416 1.6047 1.3298 H 0 0 0 0 0 0 1.4053 -0.2206 1.6656 H 0 0 0 0 0 0 1.8188 -2.6163 1.1869 H 0 0 0 0 0 0 1.4001 -4.6194 -0.1887 H 0 0 0 0 0 0 0.2465 -5.7097 -2.0963 H 0 0 0 0 0 0 -1.3305 -4.4062 -3.5129 H 0 0 0 0 0 0 -1.7558 -2.0110 -3.0241 H 0 0 0 0 0 0 -1.3341 -0.0158 -1.6582 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 10 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 22 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC03787862 > -20.8512 > 8.47602e-05 > 1 > ZINC03787862-1830 $$$$ ZINC03796900 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.7380 2.7051 -0.5032 C 0 0 0 0 0 0 -1.3798 2.6380 0.3148 C 0 0 0 0 0 0 -0.9885 1.2884 0.9148 C 0 0 0 0 0 0 -2.3399 0.8267 0.3740 C 0 0 0 0 0 0 0.2847 0.5978 0.5408 C 0 0 0 0 0 0 0.4878 -0.7589 0.4761 C 0 0 0 0 0 0 1.7978 -0.9990 0.0974 N 0 0 0 0 0 0 2.1940 -1.9233 -0.0117 H 0 0 0 0 0 0 2.4834 0.1827 -0.0843 C 0 0 0 0 0 0 1.5406 1.2141 0.1936 C 0 0 0 0 0 0 1.9967 2.5477 0.0818 C 0 0 0 0 0 0 3.3270 2.8484 -0.2841 C 0 0 0 0 0 0 4.2322 1.8013 -0.5565 C 0 0 0 0 0 0 3.8086 0.4633 -0.4556 C 0 0 0 0 0 0 3.7781 4.2988 -0.3902 C 0 0 0 0 0 0 3.4680 5.0458 0.8165 N 0 0 0 0 0 0 4.1137 5.1101 1.9818 C 0 0 0 0 0 0 3.5247 5.8967 2.8727 N 0 0 0 0 0 0 2.4583 6.3268 2.1373 C 0 0 0 0 0 0 2.3578 5.8211 0.9067 N 0 0 0 0 0 0 -3.4023 2.4932 -1.5199 H 0 0 0 0 0 0 -4.7082 2.2272 -0.3607 H 0 0 0 0 0 0 -3.8768 3.7832 -0.4114 H 0 0 0 0 0 0 -1.0839 3.5050 0.9078 H 0 0 0 0 0 0 -1.0866 2.7440 -0.7332 H 0 0 0 0 0 0 -1.0297 1.3502 2.0064 H 0 0 0 0 0 0 -2.2898 0.4726 -0.6592 H 0 0 0 0 0 0 -2.8742 0.1263 1.0176 H 0 0 0 0 0 0 -0.1854 -1.5841 0.6718 H 0 0 0 0 0 0 1.3247 3.3641 0.2912 H 0 0 0 0 0 0 5.2531 2.0159 -0.8432 H 0 0 0 0 0 0 4.5019 -0.3389 -0.6615 H 0 0 0 0 0 0 4.8532 4.3573 -0.5656 H 0 0 0 0 0 0 3.2907 4.7731 -1.2432 H 0 0 0 0 0 0 5.0265 4.5667 2.1822 H 0 0 0 0 0 0 1.7222 7.0148 2.5280 H 0 0 0 0 0 0 -2.7703 2.2216 0.5060 N 0 3 0 0 0 0 -3.0704 2.4155 1.4524 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 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 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03796900 > 36.4777 > 0.000127604 > 1 > ZINC03796900-1831 $$$$ ZINC03802111 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.6505 4.1652 -0.0179 C 0 0 0 0 0 0 1.7072 3.2355 0.0447 C 0 0 0 0 0 0 1.4189 1.8611 0.0584 C 0 0 0 0 0 0 0.0832 1.3710 0.0121 C 0 0 0 0 0 0 -0.9554 2.3266 -0.0351 C 0 0 0 0 0 0 -0.6907 3.7141 -0.0540 C 0 0 0 0 0 0 -1.7893 4.6098 -0.1296 N 0 0 0 0 0 0 -1.7467 5.9061 0.1919 C 0 0 0 0 0 0 -2.9214 6.5055 0.0473 N 0 0 0 0 0 0 -3.6818 5.4527 -0.3833 C 0 0 0 0 0 0 -3.0503 4.2812 -0.4967 N 0 0 0 0 0 0 0.1246 -0.0677 0.0174 C 0 0 0 0 0 0 1.4504 -0.4168 0.0890 C 0 0 0 0 0 0 2.2165 0.7379 0.1075 N 0 0 0 0 0 0 3.2269 0.7405 0.1656 H 0 0 0 0 0 0 -1.0533 -0.9903 -0.0417 C 0 0 0 0 0 0 -1.7526 -0.9280 -1.4123 C 0 0 0 0 0 0 -4.1378 -1.3189 -0.7509 C 0 0 0 0 0 0 -4.9712 -1.9090 -1.8835 C 0 0 0 0 0 0 -3.7060 -1.7659 -2.7234 C 0 0 0 0 0 0 0.8897 5.2184 -0.0486 H 0 0 0 0 0 0 2.7301 3.5820 0.0744 H 0 0 0 0 0 0 -1.9814 1.9978 -0.0529 H 0 0 0 0 0 0 -0.8686 6.4262 0.5455 H 0 0 0 0 0 0 -4.7331 5.5521 -0.6129 H 0 0 0 0 0 0 1.9220 -1.3912 0.1302 H 0 0 0 0 0 0 -0.7370 -2.0122 0.1730 H 0 0 0 0 0 0 -1.7540 -0.7193 0.7498 H 0 0 0 0 0 0 -2.0314 0.0999 -1.6514 H 0 0 0 0 0 0 -1.0535 -1.2445 -2.1883 H 0 0 0 0 0 0 -4.2918 -1.7866 0.2229 H 0 0 0 0 0 0 -4.2086 -0.2296 -0.6932 H 0 0 0 0 0 0 -5.8127 -1.2930 -2.2070 H 0 0 0 0 0 0 -5.2689 -2.9465 -1.7133 H 0 0 0 0 0 0 -3.6497 -0.8080 -3.2468 H 0 0 0 0 0 0 -3.5016 -2.6050 -3.3905 H 0 0 0 0 0 0 -2.9515 -1.7963 -1.4679 N 0 3 0 0 0 0 -2.7412 -2.7521 -1.2138 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 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 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 17 37 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 37 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 M CHG 1 37 1 M END > ZINC03802111 > 41.6137 > 0.000122137 > 1 > ZINC03802111-1832 $$$$ ZINC03802112 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.0884 7.0462 -1.8317 C 0 0 0 0 0 0 -1.4564 6.1134 0.0322 C 0 0 0 0 0 0 -2.0916 4.7685 -0.3272 C 0 0 0 0 0 0 -1.4885 4.9905 -1.7221 C 0 0 0 0 0 0 -1.7862 3.5229 0.5252 C 0 0 0 0 0 0 -0.7747 2.6027 -0.0936 C 0 0 0 0 0 0 -1.0239 1.3981 -0.7024 C 0 0 0 0 0 0 0.1661 0.8923 -1.2024 N 0 0 0 0 0 0 0.2396 0.0068 -1.6856 H 0 0 0 0 0 0 1.2153 1.7440 -0.9290 C 0 0 0 0 0 0 0.6450 2.8177 -0.1899 C 0 0 0 0 0 0 1.5167 3.8401 0.2444 C 0 0 0 0 0 0 2.8895 3.8448 -0.0964 C 0 0 0 0 0 0 3.4162 2.7681 -0.8418 C 0 0 0 0 0 0 2.5823 1.7090 -1.2479 C 0 0 0 0 0 0 3.8252 4.9838 0.3092 C 0 0 0 0 0 0 3.2079 6.0061 1.1423 N 0 0 0 0 0 0 3.2439 6.1696 2.4661 C 0 0 0 0 0 0 2.5559 7.2218 2.8880 N 0 0 0 0 0 0 2.1273 7.7202 1.6942 C 0 0 0 0 0 0 2.4410 6.9990 0.6156 N 0 0 0 0 0 0 0.7822 6.4618 -1.5282 H 0 0 0 0 0 0 -0.0639 7.1428 -2.9176 H 0 0 0 0 0 0 0.0085 8.0432 -1.4003 H 0 0 0 0 0 0 -2.1143 6.7931 0.5760 H 0 0 0 0 0 0 -0.4890 6.0271 0.5256 H 0 0 0 0 0 0 -3.1730 4.9191 -0.3817 H 0 0 0 0 0 0 -0.5246 4.5103 -1.8943 H 0 0 0 0 0 0 -2.1754 4.7915 -2.5459 H 0 0 0 0 0 0 -2.7094 2.9699 0.7072 H 0 0 0 0 0 0 -1.4452 3.8206 1.5181 H 0 0 0 0 0 0 -1.9553 0.8602 -0.8298 H 0 0 0 0 0 0 1.1064 4.6300 0.8470 H 0 0 0 0 0 0 4.4663 2.7466 -1.1021 H 0 0 0 0 0 0 2.9928 0.8827 -1.8099 H 0 0 0 0 0 0 4.6791 4.5692 0.8475 H 0 0 0 0 0 0 4.2221 5.4611 -0.5880 H 0 0 0 0 0 0 3.7756 5.5036 3.1319 H 0 0 0 0 0 0 1.5302 8.6180 1.6216 H 0 0 0 0 0 0 -1.3523 6.4091 -1.3969 N 0 3 0 0 0 0 -2.1654 6.9217 -1.7104 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03802112 > 35.7227 > 0.000144448 > 1 > ZINC03802112-1833 $$$$ ZINC03802119 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.1665 -0.5643 -0.1549 C 0 0 0 0 0 0 5.5725 -0.5535 -0.2088 C 0 0 0 0 0 0 6.2559 0.6733 -0.1875 C 0 0 0 0 0 0 5.5710 1.9212 -0.1113 C 0 0 0 0 0 0 4.1578 1.8816 -0.0697 C 0 0 0 0 0 0 3.4580 0.6540 -0.0880 C 0 0 0 0 0 0 2.0500 0.6512 -0.0277 N 0 0 0 0 0 0 1.1948 1.3907 -0.7430 C 0 0 0 0 0 0 -0.0780 1.1737 -0.4018 N 0 0 0 0 0 0 -0.0341 0.2011 0.5980 N 0 0 0 0 0 0 1.2616 -0.0792 0.7701 C 0 0 0 0 0 0 6.5529 2.9757 -0.0871 C 0 0 0 0 0 0 7.7798 2.3653 -0.1724 C 0 0 0 0 0 0 7.5953 0.9938 -0.2257 N 0 0 0 0 0 0 8.3532 0.3270 -0.3023 H 0 0 0 0 0 0 6.2922 4.4475 0.0094 C 0 0 0 0 0 0 5.9344 4.8668 1.4466 C 0 0 0 0 0 0 4.4019 6.8036 1.0095 C 0 0 0 0 0 0 4.3584 7.7900 2.1717 C 0 0 0 0 0 0 5.2786 6.8031 2.8829 C 0 0 0 0 0 0 3.6379 -1.5083 -0.1779 H 0 0 0 0 0 0 6.1160 -1.4853 -0.2692 H 0 0 0 0 0 0 3.6048 2.8051 -0.0170 H 0 0 0 0 0 0 1.4928 2.0958 -1.5051 H 0 0 0 0 0 0 1.6243 -0.7975 1.4913 H 0 0 0 0 0 0 8.7775 2.7863 -0.2026 H 0 0 0 0 0 0 7.1672 5.0005 -0.3360 H 0 0 0 0 0 0 5.4825 4.7126 -0.6723 H 0 0 0 0 0 0 5.0677 4.3036 1.7982 H 0 0 0 0 0 0 6.7599 4.6104 2.1130 H 0 0 0 0 0 0 4.4831 7.2625 0.0228 H 0 0 0 0 0 0 3.5973 6.0649 1.0488 H 0 0 0 0 0 0 3.3764 7.9200 2.6312 H 0 0 0 0 0 0 4.8328 8.7491 1.9498 H 0 0 0 0 0 0 4.7326 6.0639 3.4746 H 0 0 0 0 0 0 6.0878 7.2616 3.4537 H 0 0 0 0 0 0 5.6736 6.3217 1.5568 N 0 3 0 0 0 0 6.4448 6.8742 1.2060 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 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 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 17 37 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 37 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 M CHG 1 37 1 M END > ZINC03802119 > 55.5383 > 8.28237e-05 > 1 > ZINC03802119-1834 $$$$ ZINC03805109 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5749 2.7275 -3.5976 C 0 0 0 0 0 0 0.1276 1.7582 -2.6346 C 0 0 0 0 0 0 1.6382 2.0457 -2.5994 C 0 0 0 0 0 0 -0.5161 1.8199 -1.2353 C 0 0 0 0 0 0 -0.0346 0.7116 -0.2815 C 0 0 0 0 0 0 -0.7149 0.7606 1.0048 N 0 0 0 0 0 0 -0.1102 1.4169 2.1657 C 0 0 0 0 0 0 -1.1481 1.3082 3.3112 C 0 0 0 0 0 0 -2.2778 0.5800 2.6329 C 0 0 0 0 0 0 -1.9377 0.3104 1.3169 C 0 0 0 0 0 0 -4.0075 -0.7367 0.9279 C 0 0 0 0 0 0 -4.8540 -1.4028 0.0214 C 0 0 0 0 0 0 -6.1269 -1.8379 0.4390 C 0 0 0 0 0 0 -6.5489 -1.6054 1.7607 C 0 0 0 0 0 0 -5.7098 -0.9398 2.6749 C 0 0 0 0 0 0 -4.4211 -0.4912 2.2771 C 0 0 0 0 0 0 -3.5250 0.1909 3.1587 C 0 0 0 0 0 0 -3.8130 0.4750 4.4461 N 0 0 0 0 0 0 -6.1685 -0.7429 3.9360 F 0 0 0 0 0 0 -0.4761 3.7627 -3.2678 H 0 0 0 0 0 0 -0.1520 2.6623 -4.6012 H 0 0 0 0 0 0 -1.6395 2.5068 -3.6830 H 0 0 0 0 0 0 -0.0122 0.7522 -3.0342 H 0 0 0 0 0 0 2.1843 1.3068 -2.0135 H 0 0 0 0 0 0 2.0625 2.0242 -3.6045 H 0 0 0 0 0 0 1.8496 3.0301 -2.1798 H 0 0 0 0 0 0 -1.5991 1.7436 -1.3457 H 0 0 0 0 0 0 -0.3289 2.7995 -0.7920 H 0 0 0 0 0 0 -0.1996 -0.2687 -0.7303 H 0 0 0 0 0 0 1.0391 0.7962 -0.1125 H 0 0 0 0 0 0 0.8253 0.9240 2.4343 H 0 0 0 0 0 0 0.1115 2.4597 1.9338 H 0 0 0 0 0 0 -0.7687 0.7305 4.1551 H 0 0 0 0 0 0 -1.4748 2.2874 3.6634 H 0 0 0 0 0 0 -4.5530 -1.5937 -0.9998 H 0 0 0 0 0 0 -6.7830 -2.3508 -0.2525 H 0 0 0 0 0 0 -7.5260 -1.9382 2.0854 H 0 0 0 0 0 0 -3.1820 0.9513 5.0742 H 0 0 0 0 0 0 -4.7083 0.1989 4.8408 H 0 0 0 0 0 0 -2.7892 -0.3303 0.4971 N 0 3 0 0 0 0 -2.5143 -0.5123 -0.4679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 40 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 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 38 1 0 0 0 18 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03805109 > 65.4496 > 5.845e-05 > 1 > ZINC03805109-1835 $$$$ ZINC03806773 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.0528 -2.2330 -0.2526 C 0 0 0 0 0 0 1.1763 -0.7274 -0.1835 C 0 0 0 0 0 0 2.4241 -0.0994 -0.2031 C 0 0 0 0 0 0 2.4661 1.2987 -0.1403 C 0 0 0 0 0 0 1.2586 2.0544 -0.0595 C 0 0 0 0 0 0 1.2122 3.4821 0.0087 C 0 0 0 0 0 0 -0.0379 4.1349 0.0854 C 0 0 0 0 0 0 -1.2624 3.4111 0.0971 C 0 0 0 0 0 0 -1.2028 1.9997 0.0295 C 0 0 0 0 0 0 0.0357 1.3110 -0.0483 C 0 0 0 0 0 0 0.0271 -0.0420 -0.1106 N 0 0 0 0 0 0 -2.5234 1.2378 0.0431 C 0 0 0 0 0 0 -2.3271 4.3896 0.1820 C 0 0 0 0 0 0 -3.7421 4.3489 0.2325 C 0 0 0 0 0 0 -4.5063 5.5293 0.3156 C 0 0 0 0 0 0 -3.8681 6.7821 0.3501 C 0 0 0 0 0 0 -2.4644 6.8520 0.3014 C 0 0 0 0 0 0 -1.7046 5.6688 0.2183 C 0 0 0 0 0 0 -0.3301 5.4952 0.1594 N 0 0 0 0 0 0 0.3470 6.2414 0.1689 H 0 0 0 0 0 0 2.4579 4.3661 0.0042 C 0 0 0 0 0 0 3.7086 1.8591 -0.1625 O 0 0 0 0 0 0 0.9145 -2.5487 -1.2863 H 0 0 0 0 0 0 1.9463 -2.7163 0.1421 H 0 0 0 0 0 0 0.1965 -2.5754 0.3291 H 0 0 0 0 0 0 3.3357 -0.6741 -0.2660 H 0 0 0 0 0 0 -3.0673 1.4603 0.9604 H 0 0 0 0 0 0 -3.1330 1.5425 -0.8068 H 0 0 0 0 0 0 -2.4142 0.1558 -0.0113 H 0 0 0 0 0 0 -4.2518 3.3987 0.2072 H 0 0 0 0 0 0 -5.5844 5.4711 0.3528 H 0 0 0 0 0 0 -4.4543 7.6873 0.4138 H 0 0 0 0 0 0 -1.9748 7.8141 0.3279 H 0 0 0 0 0 0 3.0224 4.2343 -0.9198 H 0 0 0 0 0 0 2.2194 5.4268 0.0646 H 0 0 0 0 0 0 3.0902 4.1480 0.8658 H 0 0 0 0 0 0 3.6333 2.7971 -0.1176 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 2 0 0 0 2 3 1 0 0 0 3 26 1 0 0 0 3 4 2 0 0 0 4 22 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 21 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 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 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 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 END > ZINC03806773 > -14.625 > 9.8442e-05 > 1 > ZINC03806773-1836 $$$$ ZINC03809953 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.2817 1.4825 -1.5083 C 0 0 0 0 0 0 7.2138 0.2778 -1.5157 C 0 0 0 0 0 0 8.6220 0.4490 -1.5560 C 0 0 0 0 0 0 8.9874 -1.9110 -1.5320 C 0 0 0 0 0 0 7.5969 -2.1566 -1.4990 C 0 0 0 0 0 0 6.7030 -1.0462 -1.4929 C 0 0 0 0 0 0 5.4332 -1.6424 -1.4651 N 0 0 0 0 0 0 5.6568 -2.9822 -1.4551 C 0 0 0 0 0 0 6.9318 -3.3631 -1.4724 N 0 0 0 0 0 0 4.5404 -3.9787 -1.4295 C 0 0 0 0 0 0 4.1301 -0.9899 -1.4502 C 0 0 0 0 0 0 3.6294 -0.7318 -0.0196 C 0 0 0 0 0 0 2.3032 -0.0004 -0.0191 C 0 0 0 0 0 0 1.0974 -0.7232 -0.1393 C 0 0 0 0 0 0 -0.1359 -0.0434 -0.1489 C 0 0 0 0 0 0 -0.1684 1.3598 -0.0385 C 0 0 0 0 0 0 1.0331 2.0840 0.0824 C 0 0 0 0 0 0 2.2674 1.4060 0.0920 C 0 0 0 0 0 0 9.8613 -2.9242 -1.5391 N 0 0 0 0 0 0 9.2961 1.8100 -1.6005 C 0 0 0 0 0 0 5.7770 1.5773 -2.4702 H 0 0 0 0 0 0 5.5292 1.3870 -0.7278 H 0 0 0 0 0 0 6.7973 2.4224 -1.3180 H 0 0 0 0 0 0 3.9653 -3.9286 -2.3545 H 0 0 0 0 0 0 4.9352 -4.9906 -1.3304 H 0 0 0 0 0 0 3.8750 -3.7920 -0.5868 H 0 0 0 0 0 0 3.4115 -1.6071 -1.9903 H 0 0 0 0 0 0 4.1839 -0.0625 -2.0166 H 0 0 0 0 0 0 4.3570 -0.1526 0.5495 H 0 0 0 0 0 0 3.5099 -1.6720 0.5201 H 0 0 0 0 0 0 1.1074 -1.8004 -0.2229 H 0 0 0 0 0 0 -1.0597 -0.5974 -0.2386 H 0 0 0 0 0 0 -1.1156 1.8805 -0.0436 H 0 0 0 0 0 0 1.0045 3.1608 0.1707 H 0 0 0 0 0 0 3.1803 1.9750 0.1887 H 0 0 0 0 0 0 9.4880 -3.8666 -1.5248 H 0 0 0 0 0 0 10.8629 -2.8271 -1.5757 H 0 0 0 0 0 0 8.9231 2.3961 -2.4416 H 0 0 0 0 0 0 9.1007 2.3643 -0.6815 H 0 0 0 0 0 0 10.3776 1.7271 -1.7134 H 0 0 0 0 0 0 9.4340 -0.6350 -1.5598 N 0 3 0 0 0 0 10.4384 -0.4558 -1.5870 H 0 0 0 0 0 0 1 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 20 1 0 0 0 3 41 2 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 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 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 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 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03809953 > 23.8322 > 0.000136232 > 1 > ZINC03809953-1837 $$$$ ZINC03813975 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.4227 7.3220 -0.5345 C 0 0 0 0 0 0 -6.1432 6.2467 0.3508 O 0 0 0 0 0 0 -4.9382 5.5932 0.2272 C 0 0 0 0 0 0 -3.9365 5.9333 -0.7119 C 0 0 0 0 0 0 -2.7334 5.2031 -0.7631 C 0 0 0 0 0 0 -2.4985 4.1230 0.1173 C 0 0 0 0 0 0 -3.5040 3.7818 1.0560 C 0 0 0 0 0 0 -4.7073 4.5162 1.1025 C 0 0 0 0 0 0 -3.2954 2.6323 2.0343 C 0 0 0 0 0 0 -3.2717 1.2422 1.3658 C 0 0 0 0 0 0 -2.5035 1.1582 0.0306 C 0 0 0 0 0 0 -1.1858 1.9365 0.0290 C 0 0 0 0 0 0 -1.2423 3.3522 0.0410 C 0 0 0 0 0 0 1.1290 3.5108 -0.0157 C 0 0 0 0 0 0 2.2738 4.3366 -0.0358 C 0 0 0 0 0 0 3.5581 3.7564 -0.0737 C 0 0 0 0 0 0 3.6947 2.3554 -0.0913 C 0 0 0 0 0 0 2.5523 1.5287 -0.0687 C 0 0 0 0 0 0 1.2547 2.0949 -0.0285 C 0 0 0 0 0 0 0.0791 1.2942 -0.0000 C 0 0 0 0 0 0 0.1560 -0.0525 0.0051 N 0 0 0 0 0 0 -5.7058 8.1351 -0.4138 H 0 0 0 0 0 0 -6.4258 6.9926 -1.5744 H 0 0 0 0 0 0 -7.4126 7.7213 -0.3135 H 0 0 0 0 0 0 -4.0741 6.7466 -1.4088 H 0 0 0 0 0 0 -1.9991 5.4723 -1.5082 H 0 0 0 0 0 0 -5.4757 4.2584 1.8182 H 0 0 0 0 0 0 -2.3594 2.8023 2.5683 H 0 0 0 0 0 0 -4.0694 2.6504 2.8037 H 0 0 0 0 0 0 -2.8541 0.5286 2.0776 H 0 0 0 0 0 0 -4.2964 0.9121 1.1866 H 0 0 0 0 0 0 -2.3681 0.1142 -0.2491 H 0 0 0 0 0 0 -3.1290 1.5696 -0.7636 H 0 0 0 0 0 0 2.2009 5.4155 -0.0235 H 0 0 0 0 0 0 4.4420 4.3827 -0.0904 H 0 0 0 0 0 0 4.6840 1.9136 -0.1228 H 0 0 0 0 0 0 2.6886 0.4581 -0.0866 H 0 0 0 0 0 0 1.0313 -0.5509 0.0690 H 0 0 0 0 0 0 -0.6702 -0.6287 0.0924 H 0 0 0 0 0 0 -0.0979 4.0646 0.0206 N 0 3 0 0 0 0 -0.1849 5.0794 0.0527 H 0 0 0 0 0 0 1 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 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 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 20 2 0 0 0 12 13 1 0 0 0 13 40 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 14 40 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 21 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03813975 > 55.2296 > 9.62016e-05 > 1 > ZINC03813975-1838 $$$$ ZINC03817440 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.6564 6.0078 -0.0599 C 0 0 0 0 0 0 4.8101 5.0071 -0.8598 C 0 0 0 0 0 0 5.3148 4.8849 -2.3058 C 0 0 0 0 0 0 4.7160 3.6765 -0.1708 C 0 0 0 0 0 0 3.5945 3.0930 0.3857 C 0 0 0 0 0 0 3.8655 1.8586 0.9893 N 0 0 0 0 0 0 5.1397 1.5076 0.8837 C 0 0 0 0 0 0 6.1336 2.6729 0.0367 S 0 0 0 0 0 0 5.6510 0.3339 1.3916 N 0 0 0 0 0 0 2.2262 3.6138 0.4340 C 0 0 0 0 0 0 1.7224 4.0315 1.6835 C 0 0 0 0 0 0 0.4275 4.5704 1.7932 C 0 0 0 0 0 0 -0.3788 4.6950 0.6479 C 0 0 0 0 0 0 0.1037 4.2711 -0.6068 C 0 0 0 0 0 0 1.4083 3.7206 -0.7227 C 0 0 0 0 0 0 1.8544 3.2846 -1.9935 C 0 0 0 0 0 0 1.0282 3.4092 -3.1268 C 0 0 0 0 0 0 -0.2575 3.9664 -3.0040 C 0 0 0 0 0 0 -0.7195 4.3941 -1.7456 C 0 0 0 0 0 0 5.6708 6.9859 -0.5414 H 0 0 0 0 0 0 5.2539 6.1430 0.9447 H 0 0 0 0 0 0 6.6890 5.6718 0.0388 H 0 0 0 0 0 0 3.8063 5.4305 -0.9182 H 0 0 0 0 0 0 4.6771 4.2227 -2.8914 H 0 0 0 0 0 0 5.3198 5.8553 -2.8028 H 0 0 0 0 0 0 6.3300 4.4893 -2.3458 H 0 0 0 0 0 0 6.5597 0.0158 1.0931 H 0 0 0 0 0 0 5.0004 -0.3741 1.6955 H 0 0 0 0 0 0 2.3424 3.9381 2.5636 H 0 0 0 0 0 0 0.0544 4.8886 2.7558 H 0 0 0 0 0 0 -1.3716 5.1109 0.7389 H 0 0 0 0 0 0 2.8319 2.8426 -2.1147 H 0 0 0 0 0 0 1.3814 3.0725 -4.0906 H 0 0 0 0 0 0 -0.8920 4.0603 -3.8734 H 0 0 0 0 0 0 -1.7109 4.8142 -1.6585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03817440 > -5.3548 > 0.000129024 > 1 > ZINC03817440-1839 $$$$ ZINC03817444 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.1468 5.9236 0.7380 C 0 0 0 0 0 0 5.2922 5.3734 -0.4124 C 0 0 0 0 0 0 5.9710 5.5669 -1.7756 C 0 0 0 0 0 0 4.9322 3.9332 -0.1831 C 0 0 0 0 0 0 3.6984 3.3515 -0.0008 C 0 0 0 0 0 0 3.8583 2.0000 0.1709 O 0 0 0 0 0 0 5.1981 1.8357 0.0760 C 0 0 0 0 0 0 5.9003 2.9366 -0.1284 N 0 0 0 0 0 0 5.6460 0.5457 0.2117 N 0 0 0 0 0 0 2.3491 3.9031 0.0636 C 0 0 0 0 0 0 2.0755 4.8846 1.0404 C 0 0 0 0 0 0 0.7942 5.4527 1.1570 C 0 0 0 0 0 0 -0.2346 5.0443 0.2910 C 0 0 0 0 0 0 0.0180 4.0702 -0.6950 C 0 0 0 0 0 0 1.3113 3.4939 -0.8170 C 0 0 0 0 0 0 1.5329 2.5288 -1.8290 C 0 0 0 0 0 0 0.4909 2.1390 -2.6923 C 0 0 0 0 0 0 -0.7872 2.7103 -2.5583 C 0 0 0 0 0 0 -1.0225 3.6752 -1.5617 C 0 0 0 0 0 0 7.0903 5.3825 0.8197 H 0 0 0 0 0 0 6.3782 6.9784 0.5903 H 0 0 0 0 0 0 5.6272 5.8271 1.6915 H 0 0 0 0 0 0 4.3728 5.9599 -0.4348 H 0 0 0 0 0 0 5.3273 5.2192 -2.5840 H 0 0 0 0 0 0 6.1986 6.6168 -1.9600 H 0 0 0 0 0 0 6.9051 5.0067 -1.8333 H 0 0 0 0 0 0 6.6336 0.3886 0.3300 H 0 0 0 0 0 0 5.0145 -0.1605 0.5529 H 0 0 0 0 0 0 2.8574 5.2001 1.7160 H 0 0 0 0 0 0 0.5999 6.1994 1.9131 H 0 0 0 0 0 0 -1.2171 5.4834 0.3861 H 0 0 0 0 0 0 2.5036 2.0745 -1.9594 H 0 0 0 0 0 0 0.6751 1.3999 -3.4584 H 0 0 0 0 0 0 -1.5863 2.4106 -3.2207 H 0 0 0 0 0 0 -2.0060 4.1119 -1.4674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03817444 > -22.082 > 9.89e-05 > 1 > ZINC03817444-1840 $$$$ ZINC03817448 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.1521 5.9218 0.7359 C 0 0 0 0 0 0 5.2964 5.3718 -0.4137 C 0 0 0 0 0 0 5.9767 5.5605 -1.7769 C 0 0 0 0 0 0 4.9320 3.9331 -0.1817 C 0 0 0 0 0 0 3.6968 3.3542 0.0009 C 0 0 0 0 0 0 3.8537 2.0029 0.1760 O 0 0 0 0 0 0 5.1934 1.8350 0.0827 C 0 0 0 0 0 0 5.8974 2.9343 -0.1242 N 0 0 0 0 0 0 5.6383 0.5444 0.2206 N 0 0 0 0 0 0 2.3480 3.9072 0.0631 C 0 0 0 0 0 0 2.0745 4.8888 1.0394 C 0 0 0 0 0 0 0.7924 5.4553 1.1548 C 0 0 0 0 0 0 -0.2371 5.0476 0.2905 C 0 0 0 0 0 0 0.0155 4.0722 -0.6971 C 0 0 0 0 0 0 1.3104 3.4971 -0.8178 C 0 0 0 0 0 0 1.5353 2.5313 -1.8290 C 0 0 0 0 0 0 0.4957 2.1389 -2.6936 C 0 0 0 0 0 0 -0.7837 2.7076 -2.5625 C 0 0 0 0 0 0 -1.0220 3.6728 -1.5668 C 0 0 0 0 0 0 -1.4672 5.6027 0.4140 F 0 0 0 0 0 0 7.0941 5.3781 0.8190 H 0 0 0 0 0 0 6.3869 6.9756 0.5861 H 0 0 0 0 0 0 5.6323 5.8289 1.6897 H 0 0 0 0 0 0 4.3791 5.9614 -0.4379 H 0 0 0 0 0 0 6.9092 4.9976 -1.8328 H 0 0 0 0 0 0 5.3328 5.2131 -2.5854 H 0 0 0 0 0 0 6.2076 6.6092 -1.9634 H 0 0 0 0 0 0 6.6263 0.3804 0.3262 H 0 0 0 0 0 0 5.0059 -0.1660 0.5513 H 0 0 0 0 0 0 2.8551 5.2056 1.7158 H 0 0 0 0 0 0 0.5922 6.2022 1.9084 H 0 0 0 0 0 0 2.5067 2.0780 -1.9586 H 0 0 0 0 0 0 0.6821 1.3995 -3.4591 H 0 0 0 0 0 0 -1.5818 2.4063 -3.2257 H 0 0 0 0 0 0 -2.0061 4.1094 -1.4724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03817448 > -21.16 > 0.00011812 > 1 > ZINC03817448-1841 $$$$ ZINC03819167 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4672 1.2871 4.1852 C 0 0 0 0 0 0 1.4686 0.5254 2.8546 C 0 0 0 0 0 0 0.0616 0.0816 2.4266 C 0 0 0 0 0 0 0.0716 -0.6573 1.0981 C 0 0 0 0 0 0 0.0884 -2.0686 1.0924 C 0 0 0 0 0 0 0.0919 -2.7904 -0.1211 C 0 0 0 0 0 0 0.0909 -2.0796 -1.3405 C 0 0 0 0 0 0 0.0773 -0.6718 -1.3449 C 0 0 0 0 0 0 0.0682 0.0397 -0.1314 C 0 0 0 0 0 0 0.0669 1.4019 -0.1666 O 0 0 0 0 0 0 0.1025 -4.2578 -0.0994 C 0 0 0 0 0 0 -0.6026 -5.1458 -0.9477 C 0 0 0 0 0 0 -1.5121 -4.9322 -2.0097 C 0 0 0 0 0 0 -2.0628 -6.0529 -2.6748 C 0 0 0 0 0 0 -1.7174 -7.3706 -2.2840 C 0 0 0 0 0 0 -0.8187 -7.5826 -1.2169 C 0 0 0 0 0 0 -0.2873 -6.4554 -0.5737 C 0 0 0 0 0 0 0.5902 -6.3322 0.4933 O 0 0 0 0 0 0 0.8155 -4.9571 0.7816 N 0 0 0 0 0 0 -2.2550 -8.4440 -2.9326 O 0 0 0 0 0 0 2.4791 1.5837 4.4635 H 0 0 0 0 0 0 0.8619 2.1920 4.1250 H 0 0 0 0 0 0 1.0705 0.6708 4.9928 H 0 0 0 0 0 0 2.1139 -0.3502 2.9414 H 0 0 0 0 0 0 1.9127 1.1536 2.0813 H 0 0 0 0 0 0 -0.6092 0.9387 2.3600 H 0 0 0 0 0 0 -0.3670 -0.5681 3.1911 H 0 0 0 0 0 0 0.0992 -2.6129 2.0263 H 0 0 0 0 0 0 0.1184 -2.6119 -2.2793 H 0 0 0 0 0 0 0.0827 -0.1345 -2.2822 H 0 0 0 0 0 0 0.1488 1.7894 0.6906 H 0 0 0 0 0 0 -1.7941 -3.9335 -2.3075 H 0 0 0 0 0 0 -2.7569 -5.8888 -3.4864 H 0 0 0 0 0 0 -0.5479 -8.5780 -0.8987 H 0 0 0 0 0 0 -2.8487 -8.2177 -3.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 35 1 0 0 0 M END > ZINC03819167 > 19.5293 > 5.46874e-05 > 1 > ZINC03819167-1842 $$$$ ZINC03820698 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.4550 3.9372 -4.2902 C 0 0 0 0 0 0 -3.1847 3.6777 -3.4911 C 0 0 0 0 0 0 -2.5983 2.6079 -3.6315 O 0 0 0 0 0 0 -2.7900 4.6751 -2.6805 N 0 0 0 0 0 0 -1.7183 4.7182 -1.8469 C 0 0 0 0 0 0 -0.8576 3.7168 -1.4990 C 0 0 0 0 0 0 0.0403 4.3438 -0.5785 C 0 0 0 0 0 0 -0.2581 5.6341 -0.4104 N 0 0 0 0 0 0 -1.3414 5.8555 -1.1779 N 0 0 0 0 0 0 -1.7759 6.7665 -1.2251 H 0 0 0 0 0 0 1.2355 3.7396 0.1566 C 0 0 0 0 0 0 2.5811 4.4738 -0.0776 C 0 0 0 0 0 0 2.4277 5.1980 1.2589 C 0 0 0 0 0 0 1.3989 4.1362 1.6442 C 0 0 0 0 0 0 1.2441 2.2269 -0.1230 C 0 0 0 0 0 0 2.1061 1.7062 -1.1190 C 0 0 0 0 0 0 2.1307 0.3292 -1.4093 C 0 0 0 0 0 0 1.2832 -0.5499 -0.7137 C 0 0 0 0 0 0 0.4050 -0.0455 0.2622 C 0 0 0 0 0 0 0.3732 1.3320 0.5567 C 0 0 0 0 0 0 -0.7728 1.8720 1.7338 Cl 0 0 0 0 0 0 -4.3247 4.7926 -4.9528 H 0 0 0 0 0 0 -4.6996 3.0688 -4.9031 H 0 0 0 0 0 0 -5.2963 4.1278 -3.6241 H 0 0 0 0 0 0 -3.3668 5.4984 -2.7015 H 0 0 0 0 0 0 -0.8615 2.6899 -1.8359 H 0 0 0 0 0 0 3.4528 3.8192 -0.0564 H 0 0 0 0 0 0 2.5955 5.1272 -0.9506 H 0 0 0 0 0 0 1.9897 6.1920 1.1543 H 0 0 0 0 0 0 3.3243 5.2114 1.8790 H 0 0 0 0 0 0 0.4948 4.5285 2.1115 H 0 0 0 0 0 0 1.8445 3.3448 2.2483 H 0 0 0 0 0 0 2.7510 2.3635 -1.6830 H 0 0 0 0 0 0 2.7950 -0.0507 -2.1725 H 0 0 0 0 0 0 1.2952 -1.6068 -0.9370 H 0 0 0 0 0 0 -0.2606 -0.7173 0.7838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC03820698 > 15.573 > 0.000112016 > 1 > ZINC03820698-1843 $$$$ ZINC03820698 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.9778 5.2658 -4.8097 C 0 0 0 0 0 0 -2.7499 4.9303 -3.9729 C 0 0 0 0 0 0 -1.6371 4.9950 -4.4913 O 0 0 0 0 0 0 -2.9887 4.5812 -2.6989 N 0 0 0 0 0 0 -2.0722 4.2192 -1.6905 C 0 0 0 0 0 0 -0.6544 4.1415 -1.8190 C 0 0 0 0 0 0 -0.2307 3.7531 -0.5772 C 0 0 0 0 0 0 -1.3731 3.6221 0.1850 N 0 0 0 0 0 0 -2.5080 3.9072 -0.4841 N 0 0 0 0 0 0 -1.3787 3.3285 1.1552 H 0 0 0 0 0 0 1.1452 3.4809 -0.0243 C 0 0 0 0 0 0 2.3202 4.0810 -0.8411 C 0 0 0 0 0 0 2.2841 5.3256 0.0408 C 0 0 0 0 0 0 1.6039 4.4513 1.0915 C 0 0 0 0 0 0 1.2415 1.9715 0.2386 C 0 0 0 0 0 0 1.7683 1.1403 -0.7787 C 0 0 0 0 0 0 1.8793 -0.2506 -0.5953 C 0 0 0 0 0 0 1.4550 -0.8347 0.6105 C 0 0 0 0 0 0 0.9110 -0.0252 1.6239 C 0 0 0 0 0 0 0.7949 1.3679 1.4462 C 0 0 0 0 0 0 0.0722 2.2776 2.7275 Cl 0 0 0 0 0 0 -4.5175 6.1084 -4.3777 H 0 0 0 0 0 0 -3.6835 5.5356 -5.8245 H 0 0 0 0 0 0 -4.6480 4.4082 -4.8677 H 0 0 0 0 0 0 -3.9495 4.5694 -2.4015 H 0 0 0 0 0 0 -0.0462 4.3397 -2.6888 H 0 0 0 0 0 0 3.2561 3.5359 -0.7052 H 0 0 0 0 0 0 2.1272 4.2553 -1.8994 H 0 0 0 0 0 0 1.6294 6.1057 -0.3524 H 0 0 0 0 0 0 3.2608 5.7171 0.3275 H 0 0 0 0 0 0 0.8008 4.9428 1.6418 H 0 0 0 0 0 0 2.3305 4.0025 1.7714 H 0 0 0 0 0 0 2.0871 1.5673 -1.7186 H 0 0 0 0 0 0 2.2859 -0.8692 -1.3829 H 0 0 0 0 0 0 1.5361 -1.9025 0.7546 H 0 0 0 0 0 0 0.5710 -0.4766 2.5445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC03820698 > 1.33255 > 0.000105887 > 1 > ZINC03820698-1844 $$$$ ZINC03820700 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.5026 3.8987 -4.2014 C 0 0 0 0 0 0 -3.2777 3.6421 -3.3203 C 0 0 0 0 0 0 -2.7751 4.8738 -2.7369 N 0 0 0 0 0 0 -1.6691 4.8229 -1.8985 C 0 0 0 0 0 0 -0.8578 3.7998 -1.5062 C 0 0 0 0 0 0 0.0946 4.4068 -0.6288 C 0 0 0 0 0 0 -0.1201 5.7157 -0.5173 N 0 0 0 0 0 0 -1.1970 5.9564 -1.2879 N 0 0 0 0 0 0 -1.5844 6.8839 -1.3790 H 0 0 0 0 0 0 1.2597 3.7630 0.1203 C 0 0 0 0 0 0 2.6354 4.4421 -0.1065 C 0 0 0 0 0 0 2.4985 5.1820 1.2230 C 0 0 0 0 0 0 1.4239 4.1657 1.6060 C 0 0 0 0 0 0 1.2179 2.2493 -0.1536 C 0 0 0 0 0 0 2.0592 1.6990 -1.1514 C 0 0 0 0 0 0 2.0428 0.3205 -1.4351 C 0 0 0 0 0 0 1.1738 -0.5305 -0.7308 C 0 0 0 0 0 0 0.3152 0.0040 0.2464 C 0 0 0 0 0 0 0.3246 1.3833 0.5343 C 0 0 0 0 0 0 -0.8023 1.9612 1.7113 Cl 0 0 0 0 0 0 -5.3209 4.3365 -3.6288 H 0 0 0 0 0 0 -4.2658 4.5706 -5.0270 H 0 0 0 0 0 0 -4.8668 2.9656 -4.6323 H 0 0 0 0 0 0 -2.4875 3.1745 -3.9103 H 0 0 0 0 0 0 -3.5341 2.9439 -2.5214 H 0 0 0 0 0 0 -3.2901 5.7206 -2.9261 H 0 0 0 0 0 0 -0.9310 2.7628 -1.7947 H 0 0 0 0 0 0 3.4806 3.7541 -0.0722 H 0 0 0 0 0 0 2.6841 5.0882 -0.9838 H 0 0 0 0 0 0 2.1020 6.1921 1.1069 H 0 0 0 0 0 0 3.3889 5.1642 1.8520 H 0 0 0 0 0 0 0.5314 4.5990 2.0594 H 0 0 0 0 0 0 1.8310 3.3631 2.2222 H 0 0 0 0 0 0 2.7226 2.3348 -1.7189 H 0 0 0 0 0 0 2.6950 -0.0826 -2.1970 H 0 0 0 0 0 0 1.1570 -1.5891 -0.9463 H 0 0 0 0 0 0 -0.3654 -0.6460 0.7765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 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 8 9 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 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 37 1 0 0 0 19 20 1 0 0 0 M END > ZINC03820700 > 13.0497 > 6.87272e-05 > 1 > ZINC03820700-1845 $$$$ ZINC03820700 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9794 5.2351 -4.7260 C 0 0 0 0 0 0 -2.7114 4.8855 -3.9426 C 0 0 0 0 0 0 -3.0093 4.5771 -2.5556 N 0 0 0 0 0 0 -2.1338 4.2296 -1.6110 C 0 0 0 0 0 0 -0.7292 4.1354 -1.8017 C 0 0 0 0 0 0 -0.2648 3.7568 -0.5706 C 0 0 0 0 0 0 -1.3807 3.6505 0.2356 N 0 0 0 0 0 0 -2.5356 3.9421 -0.3943 N 0 0 0 0 0 0 -1.3578 3.3711 1.2089 H 0 0 0 0 0 0 1.1262 3.4754 -0.0627 C 0 0 0 0 0 0 2.2789 4.0427 -0.9330 C 0 0 0 0 0 0 2.2913 5.3050 -0.0755 C 0 0 0 0 0 0 1.6380 4.4609 1.0162 C 0 0 0 0 0 0 1.2125 1.9702 0.2269 C 0 0 0 0 0 0 1.6907 1.1117 -0.7919 C 0 0 0 0 0 0 1.7896 -0.2769 -0.5846 C 0 0 0 0 0 0 1.4016 -0.8311 0.6473 C 0 0 0 0 0 0 0.9065 0.0058 1.6633 C 0 0 0 0 0 0 0.8030 1.3966 1.4621 C 0 0 0 0 0 0 0.1424 2.3415 2.7514 Cl 0 0 0 0 0 0 -4.6870 4.4053 -4.7275 H 0 0 0 0 0 0 -4.4795 6.1071 -4.3033 H 0 0 0 0 0 0 -3.7392 5.4647 -5.7645 H 0 0 0 0 0 0 -2.0089 5.7194 -3.9791 H 0 0 0 0 0 0 -2.2150 4.0280 -4.3994 H 0 0 0 0 0 0 -3.9715 4.5894 -2.2528 H 0 0 0 0 0 0 -0.1586 4.3173 -2.6980 H 0 0 0 0 0 0 3.2117 3.4873 -0.8190 H 0 0 0 0 0 0 2.0504 4.1983 -1.9869 H 0 0 0 0 0 0 1.6329 6.0867 -0.4592 H 0 0 0 0 0 0 3.2827 5.6881 0.1688 H 0 0 0 0 0 0 0.8617 4.9742 1.5849 H 0 0 0 0 0 0 2.3824 4.0154 1.6787 H 0 0 0 0 0 0 1.9811 1.5151 -1.7509 H 0 0 0 0 0 0 2.1586 -0.9170 -1.3736 H 0 0 0 0 0 0 1.4730 -1.8969 0.8098 H 0 0 0 0 0 0 0.5942 -0.4225 2.6046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 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 37 1 0 0 0 19 20 1 0 0 0 M END > ZINC03820700 > -8.05252 > 0.000107964 > 1 > ZINC03820700-1846 $$$$ ZINC03833048 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.9107 6.4327 8.2142 C 0 0 0 0 0 0 -2.0045 5.6547 6.9320 C 0 0 0 0 0 0 -2.8635 4.5714 6.5728 C 0 0 0 0 0 0 -2.5343 4.2366 5.2868 C 0 0 0 0 0 0 -1.5129 5.0974 4.9468 N 0 0 0 0 0 0 -1.0331 5.0929 4.0565 H 0 0 0 0 0 0 -1.1854 5.9632 5.9321 N 0 0 0 0 0 0 -3.0014 3.2770 4.3859 N 0 0 0 0 0 0 -2.4053 2.8707 3.2524 C 0 0 0 0 0 0 -1.9291 1.5494 3.1474 C 0 0 0 0 0 0 -1.2999 1.1164 1.9643 C 0 0 0 0 0 0 -1.1480 1.9974 0.8723 C 0 0 0 0 0 0 -1.6381 3.3174 0.9772 C 0 0 0 0 0 0 -2.2662 3.7514 2.1600 C 0 0 0 0 0 0 -0.4680 1.5212 -0.4041 C 0 0 0 0 0 0 0.8145 2.3170 -0.6888 C 0 0 0 0 0 0 -1.4323 1.5504 -1.5992 C 0 0 0 0 0 0 -3.8911 3.9439 7.4223 N 0 3 0 0 0 0 -4.4780 2.9587 6.9831 O 0 0 0 0 0 0 -4.1070 4.4277 8.5286 O 0 5 0 0 0 0 -1.6891 5.7752 9.0547 H 0 0 0 0 0 0 -1.1255 7.1881 8.1702 H 0 0 0 0 0 0 -2.8488 6.9440 8.4296 H 0 0 0 0 0 0 -3.6296 2.6072 4.8158 H 0 0 0 0 0 0 -2.0328 0.8608 3.9735 H 0 0 0 0 0 0 -0.9352 0.1015 1.9019 H 0 0 0 0 0 0 -1.5400 4.0014 0.1472 H 0 0 0 0 0 0 -2.6514 4.7594 2.2174 H 0 0 0 0 0 0 -0.1734 0.4811 -0.2555 H 0 0 0 0 0 0 0.6057 3.3727 -0.8623 H 0 0 0 0 0 0 1.5086 2.2496 0.1496 H 0 0 0 0 0 0 1.3272 1.9330 -1.5710 H 0 0 0 0 0 0 -1.7683 2.5628 -1.8237 H 0 0 0 0 0 0 -0.9577 1.1536 -2.4970 H 0 0 0 0 0 0 -2.3169 0.9444 -1.4003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833048 > 17.0037 > 5.33795e-05 > 1 > ZINC03833048-1847 $$$$ ZINC03833048 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3913 6.5726 8.3322 C 0 0 0 0 0 0 -2.2635 5.8157 7.0490 C 0 0 0 0 0 0 -2.7624 4.6127 6.6217 C 0 0 0 0 0 0 -2.2758 4.4488 5.2883 C 0 0 0 0 0 0 -1.5206 5.4707 4.9142 N 0 0 0 0 0 0 -1.0123 7.1667 5.9716 H 0 0 0 0 0 0 -1.5222 6.2931 5.9853 N 0 0 0 0 0 0 -2.5255 3.3933 4.4913 N 0 0 0 0 0 0 -2.0678 2.9559 3.3026 C 0 0 0 0 0 0 -1.9680 1.5667 3.0837 C 0 0 0 0 0 0 -1.5100 1.0692 1.8483 C 0 0 0 0 0 0 -1.1503 1.9552 0.8113 C 0 0 0 0 0 0 -1.2578 3.3459 1.0271 C 0 0 0 0 0 0 -1.7158 3.8426 2.2625 C 0 0 0 0 0 0 -0.6550 1.4119 -0.5219 C 0 0 0 0 0 0 0.7903 1.8481 -0.8045 C 0 0 0 0 0 0 -1.5996 1.7949 -1.6708 C 0 0 0 0 0 0 -3.6179 3.6924 7.3955 N 0 3 0 0 0 0 -3.9276 2.6182 6.8880 O 0 0 0 0 0 0 -3.9765 4.0415 8.5161 O 0 5 0 0 0 0 -2.0215 5.9788 9.1687 H 0 0 0 0 0 0 -1.8269 7.5049 8.3078 H 0 0 0 0 0 0 -3.4348 6.8174 8.5331 H 0 0 0 0 0 0 -3.0572 2.6871 4.9839 H 0 0 0 0 0 0 -2.2363 0.8679 3.8624 H 0 0 0 0 0 0 -1.4371 0.0014 1.7041 H 0 0 0 0 0 0 -0.9908 4.0416 0.2460 H 0 0 0 0 0 0 -1.7967 4.9103 2.4014 H 0 0 0 0 0 0 -0.6543 0.3227 -0.4565 H 0 0 0 0 0 0 0.8749 2.9312 -0.8950 H 0 0 0 0 0 0 1.4561 1.5304 -0.0014 H 0 0 0 0 0 0 1.1597 1.4090 -1.7314 H 0 0 0 0 0 0 -1.6491 2.8750 -1.8098 H 0 0 0 0 0 0 -1.2718 1.3550 -2.6129 H 0 0 0 0 0 0 -2.6121 1.4396 -1.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833048 > 9.37411 > 6.85704e-05 > 1 > ZINC03833048-1848 $$$$ ZINC03833048 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3913 6.5726 8.3322 C 0 0 0 0 0 0 -2.2635 5.8157 7.0490 C 0 0 0 0 0 0 -2.7624 4.6127 6.6217 C 0 0 0 0 0 0 -2.2758 4.4488 5.2883 C 0 0 0 0 0 0 -1.5206 5.4707 4.9142 N 0 0 0 0 0 0 -1.0123 7.1667 5.9716 H 0 0 0 0 0 0 -1.5222 6.2931 5.9853 N 0 0 0 0 0 0 -2.5255 3.3933 4.4913 N 0 0 0 0 0 0 -2.0678 2.9559 3.3026 C 0 0 0 0 0 0 -1.9680 1.5667 3.0837 C 0 0 0 0 0 0 -1.5100 1.0692 1.8483 C 0 0 0 0 0 0 -1.1503 1.9552 0.8113 C 0 0 0 0 0 0 -1.2578 3.3459 1.0271 C 0 0 0 0 0 0 -1.7158 3.8426 2.2625 C 0 0 0 0 0 0 -0.6550 1.4119 -0.5219 C 0 0 0 0 0 0 0.7903 1.8481 -0.8045 C 0 0 0 0 0 0 -1.5996 1.7949 -1.6708 C 0 0 0 0 0 0 -3.6179 3.6924 7.3955 N 0 3 0 0 0 0 -3.9276 2.6182 6.8880 O 0 0 0 0 0 0 -3.9765 4.0415 8.5161 O 0 5 0 0 0 0 -2.0215 5.9788 9.1687 H 0 0 0 0 0 0 -1.8269 7.5049 8.3078 H 0 0 0 0 0 0 -3.4348 6.8174 8.5331 H 0 0 0 0 0 0 -3.0572 2.6871 4.9839 H 0 0 0 0 0 0 -2.2363 0.8679 3.8624 H 0 0 0 0 0 0 -1.4371 0.0014 1.7041 H 0 0 0 0 0 0 -0.9908 4.0416 0.2460 H 0 0 0 0 0 0 -1.7967 4.9103 2.4014 H 0 0 0 0 0 0 -0.6543 0.3227 -0.4565 H 0 0 0 0 0 0 0.8749 2.9312 -0.8950 H 0 0 0 0 0 0 1.4561 1.5304 -0.0014 H 0 0 0 0 0 0 1.1597 1.4090 -1.7314 H 0 0 0 0 0 0 -1.6491 2.8750 -1.8098 H 0 0 0 0 0 0 -1.2718 1.3550 -2.6129 H 0 0 0 0 0 0 -2.6121 1.4396 -1.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03833048 > 9.37411 > 6.85704e-05 > 1 > ZINC03833048-1849 $$$$ ZINC03836286 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.5601 1.5475 -0.0552 C 0 0 0 0 0 0 -1.4855 1.9641 0.9215 C 0 0 0 0 0 0 -1.2239 3.1149 1.6886 C 0 0 0 0 0 0 -0.0369 3.8360 1.4699 C 0 0 0 0 0 0 0.9198 3.4361 0.4898 C 0 0 0 0 0 0 0.6284 2.2772 -0.2674 C 0 0 0 0 0 0 1.9961 4.3856 0.5355 C 0 0 0 0 0 0 1.6994 5.3174 1.4958 C 0 0 0 0 0 0 0.4761 4.9796 2.0546 N 0 0 0 0 0 0 0.0358 5.5116 2.7900 H 0 0 0 0 0 0 3.1859 4.3491 -0.3286 C 0 0 0 0 0 0 3.9301 5.3794 -0.7798 C 0 0 0 0 0 0 3.6567 6.8050 -0.6454 C 0 0 0 0 0 0 4.6148 7.6832 -0.3293 N 0 0 0 0 0 0 4.1211 8.9869 -0.2611 C 0 0 0 0 0 0 2.7819 9.0920 -0.5224 C 0 0 0 0 0 0 2.0696 7.5504 -0.8952 S 0 0 0 0 0 0 2.0662 10.2856 -0.5157 N 0 0 0 0 0 0 2.7421 11.4583 0.0357 C 0 0 0 0 0 0 4.2502 11.4777 -0.3187 C 0 0 0 0 0 0 4.9739 10.1695 0.0782 C 0 0 0 0 0 0 -0.7627 0.6644 -0.6453 H 0 0 0 0 0 0 -2.3950 1.4012 1.0799 H 0 0 0 0 0 0 -1.9309 3.4386 2.4367 H 0 0 0 0 0 0 1.3303 1.9520 -1.0195 H 0 0 0 0 0 0 2.2591 6.1824 1.8270 H 0 0 0 0 0 0 3.5210 3.3550 -0.5860 H 0 0 0 0 0 0 4.8158 5.1452 -1.3516 H 0 0 0 0 0 0 1.0677 10.3250 -0.6714 H 0 0 0 0 0 0 2.2584 12.3611 -0.3402 H 0 0 0 0 0 0 2.6135 11.4605 1.1194 H 0 0 0 0 0 0 4.3399 11.6078 -1.3981 H 0 0 0 0 0 0 4.7447 12.3377 0.1333 H 0 0 0 0 0 0 5.1702 10.1745 1.1501 H 0 0 0 0 0 0 5.9423 10.1071 -0.4179 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03836286 > 24.6469 > 0.000127832 > 1 > ZINC03836286-1850 $$$$ ZINC03845596 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.8446 0.2036 2.1008 C 0 0 0 0 0 0 -1.1083 1.5319 1.3638 C 0 0 1 0 0 0 -0.9798 2.3115 2.1170 H 0 0 0 0 0 0 -0.0557 1.7817 0.2707 C 0 0 0 0 0 0 -0.8219 2.2607 -0.9600 C 0 0 0 0 0 0 -2.2148 1.6046 -0.8646 C 0 0 2 0 0 0 -2.5114 1.6970 0.6850 C 0 0 0 0 0 0 -3.0468 3.0966 1.0983 C 0 0 0 0 0 0 -3.5607 0.6721 1.1908 C 0 0 0 0 0 0 -2.0994 0.1468 -1.3810 C 0 0 0 0 0 0 -3.2331 2.3307 -1.7847 C 0 0 0 0 0 0 -2.8720 3.1818 -2.6007 O 0 0 0 0 0 0 -4.5224 1.9860 -1.6739 N 0 0 0 0 0 0 -5.5003 2.6425 -2.4185 N 0 0 0 0 0 0 -6.5056 3.2370 -1.7539 C 0 0 0 0 0 0 -7.2670 2.5252 -0.8012 C 0 0 0 0 0 0 -8.3150 3.1649 -0.1106 C 0 0 0 0 0 0 -8.6084 4.5175 -0.3707 C 0 0 0 0 0 0 -7.8544 5.2284 -1.3244 C 0 0 0 0 0 0 -6.8069 4.5888 -2.0159 C 0 0 0 0 0 0 0.1678 0.1833 2.5052 H 0 0 0 0 0 0 -1.5229 0.0708 2.9434 H 0 0 0 0 0 0 -0.9486 -0.6597 1.4446 H 0 0 0 0 0 0 0.4758 0.8607 0.0275 H 0 0 0 0 0 0 0.6966 2.5072 0.5827 H 0 0 0 0 0 0 -0.9016 3.3487 -0.9300 H 0 0 0 0 0 0 -0.3018 2.0145 -1.8867 H 0 0 0 0 0 0 -4.0398 3.3023 0.6979 H 0 0 0 0 0 0 -3.1324 3.1829 2.1822 H 0 0 0 0 0 0 -2.3912 3.9021 0.7665 H 0 0 0 0 0 0 -3.2740 -0.3600 0.9923 H 0 0 0 0 0 0 -3.7015 0.7591 2.2688 H 0 0 0 0 0 0 -4.5392 0.8287 0.7403 H 0 0 0 0 0 0 -1.3780 -0.4384 -0.8141 H 0 0 0 0 0 0 -3.0514 -0.3823 -1.3403 H 0 0 0 0 0 0 -1.7750 0.1274 -2.4226 H 0 0 0 0 0 0 -4.8390 1.2914 -1.0148 H 0 0 0 0 0 0 -5.0664 3.2331 -3.1225 H 0 0 0 0 0 0 -7.0589 1.4849 -0.6017 H 0 0 0 0 0 0 -8.8958 2.6161 0.6162 H 0 0 0 0 0 0 -9.4125 5.0087 0.1586 H 0 0 0 0 0 0 -8.0780 6.2658 -1.5263 H 0 0 0 0 0 0 -6.2331 5.1475 -2.7411 H 0 0 0 0 0 0 1 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 M END > ZINC03845596 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > 37.5458 > 7.07598e-05 > 1 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > ZINC03845596-1851 $$$$ ZINC03846131 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.7310 0.8991 -0.1753 C 0 0 0 0 0 0 -0.0134 -0.4259 0.1373 C 0 0 1 0 0 0 -0.7963 -1.1304 0.4216 H 0 0 0 0 0 0 0.7078 -1.0288 -1.0760 C 0 0 0 0 0 0 1.9444 -1.7547 -0.5289 C 0 0 0 0 0 0 1.8420 -1.7262 1.0124 C 0 0 2 0 0 0 1.0391 -0.4027 1.2762 C 0 0 0 0 0 0 1.9394 0.8564 1.1604 C 0 0 0 0 0 0 0.3611 -0.3579 2.6638 C 0 0 0 0 0 0 3.2432 -1.7407 1.6695 C 0 0 0 0 0 0 1.0670 -2.9828 1.5029 C 0 0 0 0 0 0 1.7404 -4.1805 1.1464 O 0 0 0 0 0 0 1.2083 -5.3652 1.4881 C 0 0 0 0 0 0 0.1497 -5.4823 2.1081 O 0 0 0 0 0 0 2.0341 -6.5232 1.0377 C 0 0 0 0 0 0 3.2454 -6.3473 0.3251 C 0 0 0 0 0 0 4.0027 -7.4618 -0.0869 C 0 0 0 0 0 0 3.5598 -8.7652 0.2078 C 0 0 0 0 0 0 2.3571 -8.9518 0.9152 C 0 0 0 0 0 0 1.6002 -7.8372 1.3269 C 0 0 0 0 0 0 4.2801 -9.8240 -0.1836 N 0 0 0 0 0 0 4.0004 -10.7672 0.0426 H 0 0 0 0 0 0 5.1616 -9.7180 -0.6637 H 0 0 0 0 0 0 -0.0506 1.6503 -0.5764 H 0 0 0 0 0 0 -1.5139 0.7459 -0.9184 H 0 0 0 0 0 0 -1.2038 1.3136 0.7151 H 0 0 0 0 0 0 0.0507 -1.7110 -1.6172 H 0 0 0 0 0 0 1.0175 -0.2550 -1.7799 H 0 0 0 0 0 0 2.8364 -1.2192 -0.8561 H 0 0 0 0 0 0 2.0333 -2.7625 -0.9357 H 0 0 0 0 0 0 1.3655 1.7756 1.2756 H 0 0 0 0 0 0 2.6989 0.8851 1.9415 H 0 0 0 0 0 0 2.4500 0.9137 0.1992 H 0 0 0 0 0 0 -0.3953 -1.1331 2.7864 H 0 0 0 0 0 0 1.0898 -0.4754 3.4661 H 0 0 0 0 0 0 -0.1441 0.5948 2.8249 H 0 0 0 0 0 0 3.1737 -1.6276 2.7514 H 0 0 0 0 0 0 3.7673 -2.6764 1.4744 H 0 0 0 0 0 0 3.8904 -0.9499 1.2921 H 0 0 0 0 0 0 0.9598 -2.9592 2.5882 H 0 0 0 0 0 0 0.0617 -3.0109 1.0825 H 0 0 0 0 0 0 3.6081 -5.3584 0.0857 H 0 0 0 0 0 0 4.9230 -7.3034 -0.6296 H 0 0 0 0 0 0 2.0033 -9.9454 1.1483 H 0 0 0 0 0 0 0.6788 -7.9965 1.8691 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC03846131 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > 22.6464 > 5.89897e-05 > 1 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > 2_S_7_4_1_3 > 6_S_11_7_5_10 > ZINC03846131-1852 $$$$ ZINC03846353 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3493 11.5192 1.0007 C 0 0 0 0 0 0 -3.9252 10.0403 0.7868 C 0 0 0 0 0 0 -2.4964 9.8592 0.2213 C 0 0 1 0 0 0 -2.3349 10.3101 -0.7588 H 0 0 0 0 0 0 -1.6095 10.4744 1.3302 C 0 0 0 0 0 0 -2.3336 10.0342 2.6171 C 0 0 0 0 0 0 -3.5611 9.2625 2.0745 C 0 0 2 0 0 0 -3.0168 7.9150 1.5373 C 0 0 0 0 0 0 -2.3138 8.3186 0.2221 C 0 0 2 0 0 0 -2.8638 7.9110 -0.6263 H 0 0 0 0 0 0 -0.8722 7.7982 0.0874 C 0 0 0 0 0 0 -0.9044 6.3904 -0.0700 O 0 0 0 0 0 0 0.2507 5.7117 -0.1837 C 0 0 0 0 0 0 1.3594 6.2494 -0.1675 O 0 0 0 0 0 0 0.0489 4.2408 -0.3314 C 0 0 0 0 0 0 1.1754 3.3981 -0.4714 C 0 0 0 0 0 0 1.0190 2.0052 -0.6125 C 0 0 0 0 0 0 -0.2688 1.4368 -0.6147 C 0 0 0 0 0 0 -1.3989 2.2649 -0.4763 C 0 0 0 0 0 0 -1.2419 3.6580 -0.3353 C 0 0 0 0 0 0 -0.4185 0.1128 -0.7482 N 0 0 0 0 0 0 -4.6875 9.1012 3.1054 C 0 0 0 0 0 0 -5.0536 9.4044 -0.0703 C 0 0 0 0 0 0 -4.4067 12.0436 0.0466 H 0 0 0 0 0 0 -5.3372 11.5774 1.4581 H 0 0 0 0 0 0 -3.6888 12.1023 1.6380 H 0 0 0 0 0 0 -0.5722 10.1453 1.2998 H 0 0 0 0 0 0 -1.5781 11.5611 1.2502 H 0 0 0 0 0 0 -1.7000 9.4129 3.2514 H 0 0 0 0 0 0 -2.6266 10.8975 3.2156 H 0 0 0 0 0 0 -3.8151 7.1981 1.3440 H 0 0 0 0 0 0 -2.3369 7.4376 2.2443 H 0 0 0 0 0 0 -0.2789 8.0467 0.9678 H 0 0 0 0 0 0 -0.3877 8.2510 -0.7788 H 0 0 0 0 0 0 2.1708 3.8197 -0.4715 H 0 0 0 0 0 0 1.8959 1.3835 -0.7186 H 0 0 0 0 0 0 -2.3931 1.8429 -0.4771 H 0 0 0 0 0 0 -2.1257 4.2702 -0.2304 H 0 0 0 0 0 0 0.3770 -0.5059 -0.8063 H 0 0 0 0 0 0 -1.3275 -0.3244 -0.7097 H 0 0 0 0 0 0 -5.0487 10.0688 3.4539 H 0 0 0 0 0 0 -5.5369 8.5628 2.6850 H 0 0 0 0 0 0 -4.3424 8.5445 3.9768 H 0 0 0 0 0 0 -4.9662 8.3321 -0.2287 H 0 0 0 0 0 0 -6.0268 9.5564 0.3971 H 0 0 0 0 0 0 -5.0961 9.8684 -1.0559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 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 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 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 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC03846353 > 3_S_2_9_5_4 > 7_R_2_8_6_22 > 9_S_11_3_8_10 > 44.5469 > 9.95127e-05 > 1 > 3_S_2_9_5_4 > 7_R_2_8_6_22 > 9_S_11_3_8_10 > 3_S_2_9_5_4 > 7_R_2_8_6_22 > 9_S_11_3_8_10 > ZINC03846353-1853 $$$$ ZINC03848076 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.4120 7.5564 -0.1323 C 0 0 0 0 0 0 6.0631 6.0930 -0.1362 C 0 0 0 0 0 0 6.9952 5.0752 -0.1646 C 0 0 0 0 0 0 6.3076 3.4732 -0.1621 S 0 0 0 0 0 0 4.6854 4.1292 -0.1213 C 0 0 0 0 0 0 4.7104 5.5523 -0.1107 C 0 0 0 0 0 0 3.4238 6.1331 -0.0779 C 0 0 0 0 0 0 2.3238 5.3618 -0.0598 N 0 0 0 0 0 0 2.4269 4.0265 -0.0725 C 0 0 0 0 0 0 3.5760 3.3427 -0.1032 N 0 0 0 0 0 0 1.1546 3.2327 -0.0508 C 0 0 0 0 0 0 1.2323 1.8139 -0.0637 C 0 0 0 0 0 0 0.0773 1.0088 -0.0446 C 0 0 0 0 0 0 -1.1929 1.6060 -0.0120 C 0 0 0 0 0 0 -1.3015 3.0065 0.0014 C 0 0 0 0 0 0 -0.1506 3.8194 -0.0175 C 0 0 0 0 0 0 -0.3618 5.1696 -0.0023 O 0 0 0 0 0 0 3.2697 7.4838 -0.0639 O 0 0 0 0 0 0 8.4825 5.2205 -0.1962 C 0 0 0 0 0 0 6.0352 8.0515 0.7633 H 0 0 0 0 0 0 7.4885 7.7267 -0.1547 H 0 0 0 0 0 0 5.9964 8.0654 -1.0027 H 0 0 0 0 0 0 2.1905 1.3166 -0.0887 H 0 0 0 0 0 0 0.1688 -0.0679 -0.0551 H 0 0 0 0 0 0 -2.0831 0.9942 0.0027 H 0 0 0 0 0 0 -2.2787 3.4669 0.0264 H 0 0 0 0 0 0 0.4855 5.6183 -0.0174 H 0 0 0 0 0 0 4.1143 7.9034 -0.0791 H 0 0 0 0 0 0 8.9765 4.2486 -0.2147 H 0 0 0 0 0 0 8.8005 5.7701 -1.0823 H 0 0 0 0 0 0 8.8393 5.7562 0.6837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03848076 > -14.1696 > 0.00010467 > 1 > ZINC03848076-1854 $$$$ ZINC03848552 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7939 -1.5624 6.3750 C 0 0 0 0 0 0 -3.2963 -1.6925 6.0763 C 0 0 0 0 0 0 -4.0170 -2.4107 7.2247 C 0 0 0 0 0 0 -4.0598 -0.0577 5.8022 S 0 0 0 0 0 0 -3.6865 0.4018 4.0678 C 0 0 0 0 0 0 -4.1033 1.4573 3.4407 N 0 0 0 0 0 0 -3.7105 1.6482 2.1187 C 0 0 0 0 0 0 -2.9106 0.7942 1.4360 C 0 0 0 0 0 0 -2.4475 -0.4094 2.1393 C 0 0 0 0 0 0 -2.8635 -0.5213 3.4166 N 0 0 0 0 0 0 -1.7365 -1.2879 1.6539 O 0 0 0 0 0 0 -2.4851 1.0192 -0.0074 C 0 0 0 0 0 0 -1.1935 1.8070 -0.1320 C 0 0 0 0 0 0 0.0441 1.1319 -0.1779 C 0 0 0 0 0 0 1.2439 1.8614 -0.2869 C 0 0 0 0 0 0 1.2103 3.2681 -0.3489 C 0 0 0 0 0 0 -0.0238 3.9451 -0.2996 C 0 0 0 0 0 0 -1.2239 3.2158 -0.1905 C 0 0 0 0 0 0 -4.2253 2.7818 1.6296 O 0 0 0 0 0 0 -1.6231 -0.9815 7.2822 H 0 0 0 0 0 0 -1.3360 -2.5415 6.5208 H 0 0 0 0 0 0 -1.2540 -1.0683 5.5675 H 0 0 0 0 0 0 -3.4433 -2.3052 5.1866 H 0 0 0 0 0 0 -5.0796 -2.5275 7.0089 H 0 0 0 0 0 0 -3.6047 -3.4066 7.3902 H 0 0 0 0 0 0 -3.9291 -1.8546 8.1589 H 0 0 0 0 0 0 -2.5337 -1.3296 3.9131 H 0 0 0 0 0 0 -3.2767 1.5520 -0.5349 H 0 0 0 0 0 0 -2.3845 0.0619 -0.5208 H 0 0 0 0 0 0 0.0746 0.0524 -0.1238 H 0 0 0 0 0 0 2.1895 1.3404 -0.3214 H 0 0 0 0 0 0 2.1307 3.8275 -0.4322 H 0 0 0 0 0 0 -0.0511 5.0240 -0.3437 H 0 0 0 0 0 0 -2.1685 3.7393 -0.1464 H 0 0 0 0 0 0 -4.7143 3.1815 2.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03848552 > -6.80032 > 6.30022e-05 > 1 > ZINC03848552-1855 $$$$ ZINC03848643 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0951 10.7297 1.1009 C 0 0 0 0 0 0 0.4751 9.5359 0.3678 C 0 0 0 0 0 0 0.6884 9.5516 -1.0171 C 0 0 0 0 0 0 1.2295 8.3908 -1.5742 C 0 0 0 0 0 0 1.5241 7.3159 -0.8382 N 0 0 0 0 0 0 1.2632 7.4114 0.4635 C 0 0 0 0 0 0 0.7752 8.4613 1.1095 N 0 0 0 0 0 0 1.7017 6.0089 1.4506 S 0 0 0 0 0 0 0.1794 5.1185 1.4085 C 0 0 0 0 0 0 -0.1970 4.2995 0.3155 C 0 0 0 0 0 0 0.6036 4.1149 -0.8376 C 0 0 0 0 0 0 0.1574 3.2839 -1.8839 C 0 0 0 0 0 0 -1.0867 2.6314 -1.7861 C 0 0 0 0 0 0 -1.8894 2.8049 -0.6407 C 0 0 0 0 0 0 -1.4464 3.6376 0.4153 C 0 0 0 0 0 0 -2.1997 3.8492 1.5967 C 0 0 0 0 0 0 -1.7651 4.6409 2.6044 N 0 0 0 0 0 0 -0.5862 5.2653 2.5155 N 0 0 0 0 0 0 -3.5510 3.1991 1.8229 C 0 0 0 0 0 0 1.4714 8.3314 -2.9062 O 0 0 0 0 0 0 -0.7023 11.3429 0.4354 H 0 0 0 0 0 0 -0.7229 10.4057 1.9317 H 0 0 0 0 0 0 0.7117 11.3438 1.5003 H 0 0 0 0 0 0 0.4565 10.4116 -1.6281 H 0 0 0 0 0 0 1.5593 4.6119 -0.9234 H 0 0 0 0 0 0 0.7703 3.1452 -2.7639 H 0 0 0 0 0 0 -1.4230 1.9945 -2.5927 H 0 0 0 0 0 0 -2.8380 2.2939 -0.5821 H 0 0 0 0 0 0 -3.4560 2.1137 1.8080 H 0 0 0 0 0 0 -3.9717 3.4864 2.7875 H 0 0 0 0 0 0 -4.2525 3.5035 1.0466 H 0 0 0 0 0 0 1.8550 7.4933 -3.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848643 > -89.2298 > 0.000142571 > 1 > ZINC03848643-1856 $$$$ ZINC03848978 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.4082 9.0150 -0.3050 C 0 0 0 0 0 0 -3.5655 9.8019 -0.0805 C 0 0 0 0 0 0 -4.7966 9.4641 -0.6872 C 0 0 0 0 0 0 -4.8228 8.3283 -1.5133 C 0 0 0 0 0 0 -3.6928 7.5527 -1.7389 C 0 0 0 0 0 0 -2.4609 7.8770 -1.1417 C 0 0 0 0 0 0 -4.0180 6.4024 -2.6696 C 0 0 1 0 0 0 -3.8012 5.0265 -2.0609 C 0 0 0 0 0 0 -2.6451 4.5122 -1.9160 N 0 0 0 0 0 0 -2.5467 3.1979 -1.3080 C 0 0 0 0 0 0 -1.3518 2.4763 -1.9732 C 0 0 0 0 0 0 -1.2243 0.9740 -1.6452 C 0 0 0 0 0 0 -0.1369 0.6076 -0.6160 C 0 0 0 0 0 0 -0.0265 1.5068 0.6288 C 0 0 0 0 0 0 -1.2300 1.5018 1.5888 C 0 0 0 0 0 0 -2.5578 2.0621 1.0426 C 0 0 0 0 0 0 -2.4449 3.3688 0.2301 C 0 0 0 0 0 0 -5.5206 6.6888 -2.8854 C 0 0 0 0 0 0 -6.2663 6.0037 -3.5822 O 0 0 0 0 0 0 -5.8988 7.7845 -2.2155 N 0 0 0 0 0 0 -1.4752 9.2857 0.1685 H 0 0 0 0 0 0 -3.5057 10.6682 0.5623 H 0 0 0 0 0 0 -5.6809 10.0608 -0.5170 H 0 0 0 0 0 0 -1.5845 7.2673 -1.3147 H 0 0 0 0 0 0 -4.7127 4.5088 -1.7451 H 0 0 0 0 0 0 -3.4751 6.4961 -3.6099 H 0 0 0 0 0 0 -3.4419 2.6088 -1.5274 H 0 0 0 0 0 0 -0.4181 3.0046 -1.7796 H 0 0 0 0 0 0 -1.4908 2.5517 -3.0530 H 0 0 0 0 0 0 -0.9803 0.4453 -2.5675 H 0 0 0 0 0 0 -2.1883 0.5615 -1.3535 H 0 0 0 0 0 0 -0.2715 -0.4298 -0.3074 H 0 0 0 0 0 0 0.8277 0.6363 -1.1248 H 0 0 0 0 0 0 0.8411 1.1677 1.1963 H 0 0 0 0 0 0 0.2256 2.5261 0.3401 H 0 0 0 0 0 0 -0.9520 2.0922 2.4630 H 0 0 0 0 0 0 -1.3954 0.4904 1.9623 H 0 0 0 0 0 0 -3.2010 2.2511 1.9031 H 0 0 0 0 0 0 -3.0938 1.3031 0.4758 H 0 0 0 0 0 0 -1.5478 3.9260 0.5006 H 0 0 0 0 0 0 -3.2690 4.0062 0.5530 H 0 0 0 0 0 0 -6.8307 8.1679 -2.2120 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 18 1 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 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 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 12 31 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 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 M END > ZINC03848978 > 7_S_18_8_5_26 > 39.69 > 9.89697e-05 > 1 > 7_S_18_8_5_26 > 7_S_18_8_5_26 > ZINC03848978-1857 $$$$ ZINC03848978 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.2584 3.5113 -0.5663 C 0 0 0 0 0 0 0.3684 4.6742 -1.0780 C 0 0 0 0 0 0 1.7438 4.9098 -0.8587 C 0 0 0 0 0 0 2.4564 3.9504 -0.1212 C 0 0 0 0 0 0 1.8508 2.8020 0.3794 C 0 0 0 0 0 0 0.4790 2.5586 0.1731 C 0 0 0 0 0 0 2.8550 1.9606 1.1347 C 0 0 1 0 0 0 3.0587 0.5346 0.6626 C 0 0 0 0 0 0 4.4740 -1.4611 0.2984 C 0 0 0 0 0 0 4.9457 -2.2930 1.5094 C 0 0 0 0 0 0 5.0747 -3.8153 1.3068 C 0 0 0 0 0 0 3.9239 -4.4851 0.5285 C 0 0 0 0 0 0 4.2472 -4.8058 -0.9449 C 0 0 0 0 0 0 4.4179 -3.6131 -1.9074 C 0 0 0 0 0 0 5.6747 -2.7567 -1.6512 C 0 0 0 0 0 0 5.4362 -1.4281 -0.9077 C 0 0 0 0 0 0 4.1114 2.8390 0.9039 C 0 0 0 0 0 0 5.2433 2.4846 1.2396 O 0 0 0 0 0 0 3.8086 3.9491 0.2241 N 0 0 0 0 0 0 -1.3149 3.3575 -0.7412 H 0 0 0 0 0 0 -0.2140 5.3924 -1.6391 H 0 0 0 0 0 0 2.2195 5.8001 -1.2470 H 0 0 0 0 0 0 -0.0111 1.6809 0.5700 H 0 0 0 0 0 0 2.2078 -0.0040 0.2590 H 0 0 0 0 0 0 2.5909 1.9632 2.1931 H 0 0 0 0 0 0 3.5155 -1.8564 -0.0371 H 0 0 0 0 0 0 5.8969 -1.9088 1.8808 H 0 0 0 0 0 0 4.2325 -2.1410 2.3213 H 0 0 0 0 0 0 5.1211 -4.2676 2.2991 H 0 0 0 0 0 0 6.0357 -4.0692 0.8612 H 0 0 0 0 0 0 2.9915 -3.9280 0.6190 H 0 0 0 0 0 0 3.7184 -5.4412 1.0139 H 0 0 0 0 0 0 3.4403 -5.4306 -1.3322 H 0 0 0 0 0 0 5.1360 -5.4378 -0.9909 H 0 0 0 0 0 0 3.5134 -3.0068 -1.9539 H 0 0 0 0 0 0 4.5137 -4.0369 -2.9091 H 0 0 0 0 0 0 6.1182 -2.5081 -2.6170 H 0 0 0 0 0 0 6.4450 -3.3472 -1.1567 H 0 0 0 0 0 0 5.0366 -0.7235 -1.6391 H 0 0 0 0 0 0 6.4017 -1.0188 -0.6063 H 0 0 0 0 0 0 4.4626 4.6668 -0.0563 H 0 0 0 0 0 0 4.2030 -0.0782 0.7377 N 0 3 0 0 0 0 5.0163 0.4641 1.0587 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 17 1 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 42 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 42 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 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03848978 > 7_S_17_8_5_25 > 78.7286 > 0.000149467 > 1 > 7_S_17_8_5_25 > 7_S_17_8_5_25 > ZINC03848978-1858 $$$$ ZINC03849549 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.5489 3.5031 1.3799 C 0 0 0 0 0 0 -0.8412 2.0015 1.2261 C 0 0 0 0 0 0 -2.3584 1.7473 1.2087 C 0 0 0 0 0 0 -0.1264 1.4204 -0.0148 C 0 0 0 0 0 0 -0.0140 -0.0959 0.0026 C 0 0 0 0 0 0 1.0689 -0.7491 0.6292 C 0 0 0 0 0 0 1.1261 -2.1361 0.6396 C 0 0 0 0 0 0 0.0957 -2.8594 0.0194 C 0 0 0 0 0 0 -0.0522 -4.2476 -0.0948 C 0 0 0 0 0 0 -1.2482 -4.6001 -0.8027 C 0 0 0 0 0 0 -1.5149 -5.9545 -0.9858 C 0 0 0 0 0 0 -0.6727 -6.8738 -0.5109 N 0 0 0 0 0 0 0.4059 -6.4395 0.1292 C 0 0 0 0 0 0 0.7821 -5.1828 0.3746 N 0 0 0 0 0 0 -2.6315 -6.3599 -1.6480 O 0 0 0 0 0 0 -2.1748 -3.1454 -1.3172 S 0 0 0 0 0 0 -0.9384 -2.1470 -0.5743 C 0 0 0 0 0 0 -1.0219 -0.7772 -0.5984 N 0 0 0 0 0 0 2.3491 -2.6417 1.3555 C 0 0 0 0 0 0 2.9723 -1.3614 1.9650 C 0 0 0 0 0 0 2.2512 -0.1422 1.3382 C 0 0 0 0 0 0 -0.9246 4.0698 0.5270 H 0 0 0 0 0 0 -1.0181 3.9060 2.2781 H 0 0 0 0 0 0 0.5220 3.6927 1.4599 H 0 0 0 0 0 0 -0.4294 1.5070 2.1072 H 0 0 0 0 0 0 -2.5807 0.6800 1.1795 H 0 0 0 0 0 0 -2.8390 2.1531 2.0992 H 0 0 0 0 0 0 -2.8289 2.2041 0.3374 H 0 0 0 0 0 0 0.8818 1.8272 -0.0911 H 0 0 0 0 0 0 -0.6378 1.7333 -0.9261 H 0 0 0 0 0 0 1.0689 -7.2057 0.5020 H 0 0 0 0 0 0 -3.1428 -5.6213 -1.9331 H 0 0 0 0 0 0 2.0872 -3.3764 2.1176 H 0 0 0 0 0 0 3.0188 -3.1125 0.6353 H 0 0 0 0 0 0 2.7748 -1.3626 3.0377 H 0 0 0 0 0 0 4.0549 -1.3208 1.8421 H 0 0 0 0 0 0 1.9388 0.5815 2.0921 H 0 0 0 0 0 0 2.8889 0.3635 0.6122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 18 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 16 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 13 31 1 0 0 0 13 14 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03849549 > -71.1819 > 4.7977e-05 > 1 > ZINC03849549-1859 $$$$ ZINC03849556 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9673 0.6128 1.8480 C 0 0 0 0 0 0 -2.0540 -0.5873 0.9207 C 0 0 0 0 0 0 -3.2710 -1.2950 0.8282 C 0 0 0 0 0 0 -3.3797 -2.4230 -0.0061 C 0 0 0 0 0 0 -2.2698 -2.8555 -0.7539 C 0 0 0 0 0 0 -1.0515 -2.1567 -0.6718 C 0 0 0 0 0 0 -0.9359 -1.0186 0.1602 C 0 0 0 0 0 0 0.3050 -0.3168 0.2141 N 0 0 0 0 0 0 0.5071 0.7097 -0.6501 C 0 0 0 0 0 0 -0.2254 0.9313 -1.6225 O 0 0 0 0 0 0 1.7256 1.6473 -0.4604 C 0 0 1 0 0 0 1.4307 2.2997 0.3633 H 0 0 0 0 0 0 2.8440 0.7658 0.1255 C 0 0 0 0 0 0 4.0151 1.0319 -0.1235 O 0 0 0 0 0 0 2.5128 -0.2539 0.9218 N 0 0 0 0 0 0 1.2775 -0.7671 1.0612 C 0 0 0 0 0 0 1.0879 -1.6378 1.9022 O 0 0 0 0 0 0 2.1507 2.6280 -1.5830 C 0 0 0 0 0 0 2.9465 3.7031 -1.4079 C 0 0 0 0 0 0 1.1076 3.4510 -3.7499 C 0 0 0 0 0 0 -0.2745 3.9485 -3.3936 C 0 0 0 0 0 0 -0.0657 3.1127 -4.6399 C 0 0 0 0 0 0 -1.7871 1.5255 1.2810 H 0 0 0 0 0 0 -2.8928 0.7461 2.4095 H 0 0 0 0 0 0 -1.1621 0.4792 2.5710 H 0 0 0 0 0 0 -4.1312 -0.9836 1.4041 H 0 0 0 0 0 0 -4.3146 -2.9629 -0.0647 H 0 0 0 0 0 0 -2.3543 -3.7285 -1.3855 H 0 0 0 0 0 0 -0.2085 -2.5083 -1.2480 H 0 0 0 0 0 0 3.2488 -0.7111 1.4419 H 0 0 0 0 0 0 3.2198 4.3744 -2.2104 H 0 0 0 0 0 0 3.3558 3.9346 -0.4325 H 0 0 0 0 0 0 1.8719 4.1401 -4.1064 H 0 0 0 0 0 0 -0.8102 3.4860 -2.5655 H 0 0 0 0 0 0 -0.4843 5.0075 -3.5398 H 0 0 0 0 0 0 -0.1442 3.6296 -5.5958 H 0 0 0 0 0 0 -0.4721 2.1018 -4.6308 H 0 0 0 0 0 0 1.5755 2.3093 -2.9325 N 0 3 0 0 0 0 0.7579 1.7131 -2.7917 H 0 0 0 0 0 0 2.2480 1.7881 -3.4790 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 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 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 18 19 2 0 0 0 18 38 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03849556 > 11_R_9_13_18_12 > 11.3835 > 9.74523e-05 > 1 > 11_R_9_13_18_12 > 11_R_9_13_18_12 > ZINC03849556-1860 $$$$ ZINC03849897 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.6795 2.8805 -6.0350 C 0 0 0 0 0 0 3.1610 2.8271 -4.7907 C 0 0 0 0 0 0 3.6564 3.6619 -3.5817 C 0 0 1 0 0 0 4.7433 3.5683 -3.6114 H 0 0 0 0 0 0 3.3980 5.1774 -3.6663 C 0 0 0 0 0 0 3.2313 5.6959 -4.7646 O 0 0 0 0 0 0 3.3762 5.9104 -2.5525 N 0 0 0 0 0 0 3.3223 5.4407 -1.2967 C 0 0 0 0 0 0 3.3063 6.2430 -0.3710 O 0 0 0 0 0 0 3.2057 4.0925 -1.1214 N 0 0 0 0 0 0 3.2751 3.2093 -2.1514 C 0 0 0 0 0 0 3.0267 2.0045 -2.0219 O 0 0 0 0 0 0 2.7566 3.5889 0.1964 C 0 0 0 0 0 0 1.2904 3.1710 0.1922 C 0 0 0 0 0 0 0.9331 1.8164 0.3636 C 0 0 0 0 0 0 -0.4213 1.4317 0.3300 C 0 0 0 0 0 0 -1.4241 2.3993 0.1283 C 0 0 0 0 0 0 -1.0726 3.7530 -0.0350 C 0 0 0 0 0 0 0.2813 4.1386 -0.0023 C 0 0 0 0 0 0 2.0377 0.5744 -5.1477 C 0 0 0 0 0 0 1.0783 0.4682 -6.3111 C 0 0 0 0 0 0 0.7435 -0.1890 -4.9878 C 0 0 0 0 0 0 3.3132 2.2749 -6.8530 H 0 0 0 0 0 0 4.4968 3.5525 -6.2658 H 0 0 0 0 0 0 3.3386 6.9154 -2.6534 H 0 0 0 0 0 0 2.8981 4.3090 1.0050 H 0 0 0 0 0 0 3.3780 2.7393 0.4869 H 0 0 0 0 0 0 1.6941 1.0660 0.5262 H 0 0 0 0 0 0 -0.6936 0.3958 0.4759 H 0 0 0 0 0 0 -2.4648 2.1064 0.1207 H 0 0 0 0 0 0 -1.8451 4.4982 -0.1653 H 0 0 0 0 0 0 0.5370 5.1842 -0.1049 H 0 0 0 0 0 0 2.9816 0.0302 -5.1369 H 0 0 0 0 0 0 0.4960 1.3419 -6.6007 H 0 0 0 0 0 0 1.3533 -0.1915 -7.1335 H 0 0 0 0 0 0 0.7992 -1.2767 -4.9516 H 0 0 0 0 0 0 -0.0649 0.2468 -4.4020 H 0 0 0 0 0 0 2.0319 1.8875 -4.4670 N 0 3 0 0 0 0 1.1418 2.3341 -4.6382 H 0 0 0 0 0 0 2.0875 1.6685 -3.4707 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 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 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 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 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03849897 > 3_S_11_5_2_4 > -10.5653 > 3.89315e-05 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC03849897-1861 $$$$ ZINC03849900 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.0936 4.7889 -0.7341 C 0 0 0 0 0 0 2.2824 3.8204 -1.2002 C 0 0 0 0 0 0 1.2028 3.0715 -0.3945 C 0 0 2 0 0 0 1.5338 3.1090 0.6446 H 0 0 0 0 0 0 1.0064 1.5785 -0.6937 C 0 0 0 0 0 0 1.8971 0.9807 -1.2985 O 0 0 0 0 0 0 -0.1297 0.9834 -0.3344 N 0 0 0 0 0 0 -1.2695 1.6181 -0.0093 C 0 0 0 0 0 0 -2.2456 0.9429 0.2963 O 0 0 0 0 0 0 -1.3033 2.9784 -0.1253 N 0 0 0 0 0 0 -0.1958 3.7216 -0.3920 C 0 0 0 0 0 0 -0.2363 4.9273 -0.6450 O 0 0 0 0 0 0 -2.6227 3.6358 -0.2330 C 0 0 0 0 0 0 -3.0641 3.7843 -1.6839 C 0 0 0 0 0 0 -2.9223 5.0207 -2.3493 C 0 0 0 0 0 0 -3.2999 5.1462 -3.7001 C 0 0 0 0 0 0 -3.8211 4.0362 -4.3920 C 0 0 0 0 0 0 -3.9682 2.8017 -3.7312 C 0 0 0 0 0 0 -3.5913 2.6758 -2.3802 C 0 0 0 0 0 0 1.3864 3.9337 -3.5396 C 0 0 0 0 0 0 0.2671 2.9910 -3.9239 C 0 0 0 0 0 0 1.3772 3.2938 -4.9081 C 0 0 0 0 0 0 3.8385 5.2752 -1.3498 H 0 0 0 0 0 0 3.0230 5.1262 0.2924 H 0 0 0 0 0 0 -0.1891 -0.0241 -0.3888 H 0 0 0 0 0 0 -3.4000 3.0985 0.3147 H 0 0 0 0 0 0 -2.5996 4.6187 0.2425 H 0 0 0 0 0 0 -2.5259 5.8798 -1.8258 H 0 0 0 0 0 0 -3.2017 6.0979 -4.2030 H 0 0 0 0 0 0 -4.1241 4.1358 -5.4250 H 0 0 0 0 0 0 -4.3849 1.9544 -4.2575 H 0 0 0 0 0 0 -3.7234 1.7268 -1.8787 H 0 0 0 0 0 0 1.2083 5.0051 -3.4478 H 0 0 0 0 0 0 0.2374 1.9828 -3.5150 H 0 0 0 0 0 0 -0.7101 3.4292 -4.1273 H 0 0 0 0 0 0 1.1174 3.9218 -5.7599 H 0 0 0 0 0 0 2.0795 2.4909 -5.1284 H 0 0 0 0 0 0 2.3924 3.3597 -2.6177 N 0 3 0 0 0 0 2.3434 2.3438 -2.6413 H 0 0 0 0 0 0 3.3044 3.6109 -2.9733 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 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 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 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 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03849900 > 3_R_11_5_2_4 > -13.4401 > 8.97927e-05 > 1 > 3_R_11_5_2_4 > 3_R_11_5_2_4 > ZINC03849900-1862 $$$$ ZINC03850583 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.2112 -4.4882 5.5623 C 0 0 0 0 0 0 1.0794 -3.8592 5.1670 C 0 0 0 0 0 0 2.1431 -3.3618 5.8652 C 0 0 0 0 0 0 3.0720 -2.8940 4.8949 C 0 0 0 0 0 0 2.5134 -3.1389 3.6705 C 0 0 0 0 0 0 1.2917 -3.7280 3.8298 O 0 0 0 0 0 0 2.9763 -2.8759 2.2622 C 0 0 0 0 0 0 2.7038 -4.0298 1.3401 C 0 0 0 0 0 0 1.5684 -4.6721 0.9279 C 0 0 0 0 0 0 1.9830 -5.6825 0.0170 C 0 0 0 0 0 0 3.3429 -5.5833 -0.0696 C 0 0 0 0 0 0 3.7941 -4.5769 0.7281 O 0 0 0 0 0 0 4.3831 -6.3269 -0.8332 C 0 0 0 0 0 0 2.4632 -1.5600 1.6617 C 0 0 0 0 0 0 1.2834 -0.9536 2.1719 C 0 0 0 0 0 0 0.8533 0.2581 1.6134 C 0 0 0 0 0 0 1.5416 0.8666 0.5887 C 0 0 0 0 0 0 2.7034 0.2975 0.0481 C 0 0 0 0 0 0 3.1601 -0.9306 0.5837 C 0 0 0 0 0 0 4.2567 -1.4847 0.0401 N 0 0 0 0 0 0 0.9155 2.0197 0.2397 O 0 0 0 0 0 0 -0.2000 2.1206 1.0871 C 0 0 0 0 0 0 -0.2286 1.0076 1.9433 O 0 0 0 0 0 0 -1.0531 -3.8833 5.2255 H 0 0 0 0 0 0 -0.3077 -5.4795 5.1194 H 0 0 0 0 0 0 -0.2798 -4.5925 6.6450 H 0 0 0 0 0 0 2.2410 -3.3360 6.9408 H 0 0 0 0 0 0 4.0325 -2.4311 5.0679 H 0 0 0 0 0 0 4.0588 -2.7629 2.3305 H 0 0 0 0 0 0 0.5644 -4.4366 1.2500 H 0 0 0 0 0 0 1.3616 -6.3920 -0.5098 H 0 0 0 0 0 0 3.9408 -7.1478 -1.3975 H 0 0 0 0 0 0 4.8907 -5.6670 -1.5366 H 0 0 0 0 0 0 5.1312 -6.7444 -0.1592 H 0 0 0 0 0 0 0.7139 -1.3956 2.9750 H 0 0 0 0 0 0 3.2188 0.7942 -0.7599 H 0 0 0 0 0 0 4.3483 -2.4924 0.1033 H 0 0 0 0 0 0 4.5886 -1.1097 -0.8366 H 0 0 0 0 0 0 -1.1123 2.1462 0.4899 H 0 0 0 0 0 0 -0.1292 3.0346 1.6779 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 1 0 0 0 7 14 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 32 1 0 0 0 13 33 1 0 0 0 13 34 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 23 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 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03850583 > 23.3397 > 0.000111557 > 1 > ZINC03850583-1863 $$$$ ZINC03850676 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0408 -0.0882 -2.5311 C 0 0 0 0 0 0 0.0358 -0.6824 -1.1568 C 0 0 0 0 0 0 0.0389 -2.0105 -0.8043 C 0 0 0 0 0 0 0.0320 -2.0526 0.6321 C 0 0 0 0 0 0 0.0124 -3.0838 1.6021 C 0 0 0 0 0 0 0.0241 -2.8152 2.9849 C 0 0 0 0 0 0 0.0495 -1.4696 3.4246 C 0 0 0 0 0 0 0.0560 -0.4209 2.4869 C 0 0 0 0 0 0 0.0425 -0.7115 1.1096 C 0 0 0 0 0 0 0.0341 0.1095 -0.0097 N 0 0 0 0 0 0 0.0299 1.5624 0.0069 C 0 0 0 0 0 0 0.0107 -3.9057 3.8248 O 0 0 0 0 0 0 0.0008 -3.6738 5.2258 C 0 0 0 0 0 0 0.0448 -3.2029 -1.6511 C 0 0 0 0 0 0 0.9105 -4.2772 -1.6242 C 0 0 0 0 0 0 0.5044 -5.4714 -2.8315 S 0 0 0 0 0 0 -0.8190 -4.4463 -3.3445 C 0 0 0 0 0 0 -0.9276 -3.3197 -2.6525 N 0 0 0 0 0 0 -1.6640 -4.7923 -4.3759 N 0 0 0 0 0 0 2.0911 -4.4910 -0.7330 C 0 0 0 0 0 0 0.7750 0.7130 -2.6132 H 0 0 0 0 0 0 0.2885 -0.8365 -3.2842 H 0 0 0 0 0 0 -0.9400 0.3175 -2.7791 H 0 0 0 0 0 0 -0.0169 -4.1106 1.2728 H 0 0 0 0 0 0 0.0599 -1.2173 4.4742 H 0 0 0 0 0 0 0.0701 0.6025 2.8260 H 0 0 0 0 0 0 1.0373 1.9334 -0.1825 H 0 0 0 0 0 0 -0.6443 1.9451 -0.7596 H 0 0 0 0 0 0 -0.3105 1.9349 0.9726 H 0 0 0 0 0 0 -0.8837 -3.1130 5.5307 H 0 0 0 0 0 0 -0.0194 -4.6301 5.7482 H 0 0 0 0 0 0 0.8967 -3.1414 5.5477 H 0 0 0 0 0 0 -1.6901 -5.7523 -4.6821 H 0 0 0 0 0 0 -2.5230 -4.2719 -4.4651 H 0 0 0 0 0 0 1.8431 -5.1678 0.0845 H 0 0 0 0 0 0 2.9226 -4.9256 -1.2879 H 0 0 0 0 0 0 2.4381 -3.5519 -0.3014 H 0 0 0 0 0 0 1 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 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 12 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 1 0 0 0 13 30 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 15 20 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 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03850676 > -9.46071 > 6.3707e-05 > 1 > ZINC03850676-1864 $$$$ ZINC03850705 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8608 4.1558 -1.3761 C 0 0 0 0 0 0 -3.1104 3.1168 -0.6084 C 0 0 0 0 0 0 -3.6194 2.0455 0.0983 C 0 0 0 0 0 0 -2.6124 1.2696 0.6863 N 0 0 0 0 0 0 -1.3924 1.7236 0.4331 C 0 0 0 0 0 0 -1.3648 3.1687 -0.5527 S 0 0 0 0 0 0 -0.2432 1.1246 0.8998 N 0 0 0 0 0 0 -5.0238 1.6779 0.3003 C 0 0 0 0 0 0 -6.1260 2.4916 0.3637 C 0 0 0 0 0 0 -7.2748 1.7382 0.5575 N 0 0 0 0 0 0 -6.9291 0.3983 0.6182 C 0 0 0 0 0 0 -5.5144 0.3305 0.4570 C 0 0 0 0 0 0 -4.9315 -0.9605 0.4765 C 0 0 0 0 0 0 -5.6966 -2.1315 0.6510 C 0 0 0 0 0 0 -7.0991 -2.0212 0.8118 C 0 0 0 0 0 0 -7.7129 -0.7558 0.7946 C 0 0 0 0 0 0 -5.0089 -3.3243 0.6521 O 0 0 0 0 0 0 -5.7452 -4.5247 0.8332 C 0 0 0 0 0 0 -8.6172 2.2714 0.6761 C 0 0 0 0 0 0 -4.2806 4.9047 -0.7047 H 0 0 0 0 0 0 -3.2095 4.6682 -2.0845 H 0 0 0 0 0 0 -4.6769 3.7073 -1.9433 H 0 0 0 0 0 0 -0.3295 0.4049 1.6009 H 0 0 0 0 0 0 0.6347 1.6179 0.8580 H 0 0 0 0 0 0 -6.1739 3.5677 0.2919 H 0 0 0 0 0 0 -3.8625 -1.0504 0.3569 H 0 0 0 0 0 0 -7.7232 -2.8912 0.9484 H 0 0 0 0 0 0 -8.7811 -0.6690 0.9151 H 0 0 0 0 0 0 -6.2566 -4.5369 1.7966 H 0 0 0 0 0 0 -6.4731 -4.6699 0.0339 H 0 0 0 0 0 0 -5.0605 -5.3724 0.8130 H 0 0 0 0 0 0 -9.0380 1.9925 1.6427 H 0 0 0 0 0 0 -8.6066 3.3586 0.5954 H 0 0 0 0 0 0 -9.2451 1.8634 -0.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03850705 > -11.2179 > 4.11287e-05 > 1 > ZINC03850705-1865 $$$$ ZINC03850712 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7471 2.4548 -0.7463 C 0 0 0 0 0 0 1.3770 1.7972 0.4825 C 0 0 0 0 0 0 0.5404 2.0516 1.6010 O 0 0 0 0 0 0 0.9156 1.5531 2.8287 C 0 0 0 0 0 0 2.0872 0.7898 3.0546 C 0 0 0 0 0 0 2.3861 0.3212 4.3467 C 0 0 0 0 0 0 1.5156 0.6163 5.4086 C 0 0 0 0 0 0 0.3278 1.3840 5.2284 C 0 0 0 0 0 0 0.0598 1.8353 3.9130 C 0 0 0 0 0 0 -0.3289 1.4977 6.5124 C 0 0 0 0 0 0 0.4548 0.8099 7.4057 C 0 0 0 0 0 0 1.5552 0.2887 6.7464 N 0 0 0 0 0 0 2.2782 -0.2498 7.1998 H 0 0 0 0 0 0 -1.5908 2.2067 6.7509 C 0 0 0 0 0 0 -2.5663 1.9225 7.6860 C 0 0 0 0 0 0 -3.8887 3.0625 7.6213 S 0 0 0 0 0 0 -3.0628 3.8865 6.3175 C 0 0 0 0 0 0 -1.9015 3.3387 5.9864 N 0 0 0 0 0 0 -3.5822 5.0044 5.7027 N 0 0 0 0 0 0 -2.6004 0.7993 8.6703 C 0 0 0 0 0 0 1.3550 2.2871 -1.6351 H 0 0 0 0 0 0 -0.2471 2.0503 -0.9364 H 0 0 0 0 0 0 0.6487 3.5310 -0.6031 H 0 0 0 0 0 0 1.4733 0.7233 0.3152 H 0 0 0 0 0 0 2.3730 2.2103 0.6499 H 0 0 0 0 0 0 2.7697 0.5510 2.2533 H 0 0 0 0 0 0 3.2781 -0.2613 4.5155 H 0 0 0 0 0 0 -0.8302 2.4195 3.7356 H 0 0 0 0 0 0 0.3114 0.6628 8.4664 H 0 0 0 0 0 0 -2.9821 5.5322 5.0875 H 0 0 0 0 0 0 -4.3498 5.5007 6.1271 H 0 0 0 0 0 0 -1.9596 1.0148 9.5250 H 0 0 0 0 0 0 -3.6115 0.6332 9.0426 H 0 0 0 0 0 0 -2.2607 -0.1299 8.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03850712 > -12.8461 > 5.55321e-05 > 1 > ZINC03850712-1866 $$$$ ZINC03850792 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6900 4.7016 0.1599 C 0 0 0 0 0 0 -0.7771 3.5783 0.0832 N 0 0 0 0 0 0 -1.1502 2.2430 0.0462 C 0 0 0 0 0 0 -0.0425 1.4375 -0.0193 C 0 0 0 0 0 0 1.0961 2.3263 -0.0359 C 0 0 0 0 0 0 0.6051 3.6617 0.0331 C 0 0 0 0 0 0 1.4636 4.7741 0.0394 C 0 0 0 0 0 0 2.8636 4.5891 -0.0279 C 0 0 0 0 0 0 3.3851 3.2781 -0.1028 C 0 0 0 0 0 0 2.5012 2.1697 -0.1067 C 0 0 0 0 0 0 4.7575 3.1563 -0.1695 O 0 0 0 0 0 0 5.3212 1.8561 -0.2491 C 0 0 0 0 0 0 3.7706 5.6278 -0.0269 O 0 0 0 0 0 0 3.2805 6.9567 0.0521 C 0 0 0 0 0 0 0.0021 -0.0260 -0.0779 C 0 0 0 0 0 0 -1.0468 -0.8769 -0.3383 C 0 0 0 0 0 0 -0.5807 -2.5560 -0.3062 S 0 0 0 0 0 0 1.0484 -2.0403 0.0758 C 0 0 0 0 0 0 1.1925 -0.7231 0.1636 N 0 0 0 0 0 0 2.0765 -2.9342 0.2715 N 0 0 0 0 0 0 -1.5572 5.3425 -0.7125 H 0 0 0 0 0 0 -2.7233 4.3552 0.1902 H 0 0 0 0 0 0 -1.4846 5.2801 1.0613 H 0 0 0 0 0 0 -2.1913 1.9583 0.0764 H 0 0 0 0 0 0 1.0236 5.7546 0.0947 H 0 0 0 0 0 0 2.8797 1.1634 -0.1645 H 0 0 0 0 0 0 6.4069 1.9382 -0.2953 H 0 0 0 0 0 0 5.0731 1.2595 0.6298 H 0 0 0 0 0 0 4.9919 1.3331 -1.1479 H 0 0 0 0 0 0 2.6467 7.1985 -0.8020 H 0 0 0 0 0 0 2.7247 7.1217 0.9759 H 0 0 0 0 0 0 4.1216 7.6498 0.0451 H 0 0 0 0 0 0 -2.0694 -0.6164 -0.5564 H 0 0 0 0 0 0 1.8601 -3.9075 0.4195 H 0 0 0 0 0 0 2.9232 -2.5929 0.6993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03850792 > -19.0448 > 0.000113786 > 1 > ZINC03850792-1867 $$$$ ZINC03851020 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 5.1260 2.6506 -0.6728 C 0 0 0 0 0 0 4.3468 3.9715 -0.4378 C 0 0 2 0 0 0 3.3947 3.5646 -0.1029 H 0 0 0 0 0 0 3.9841 4.7782 -1.7415 C 0 0 0 0 0 0 2.9478 5.8999 -1.4320 C 0 0 0 0 0 0 2.5319 6.6503 -2.7151 C 0 0 0 0 0 0 3.7735 7.2921 -3.3659 C 0 0 0 0 0 0 4.7869 6.1855 -3.7198 C 0 0 0 0 0 0 5.2090 5.4430 -2.4339 C 0 0 0 0 0 0 4.1453 5.1944 -4.7099 C 0 0 0 0 0 0 2.9012 4.5630 -4.0554 C 0 0 0 0 0 0 1.8819 5.6629 -3.7029 C 0 0 0 0 0 0 3.3234 3.8148 -2.7746 C 0 0 0 0 0 0 4.8934 4.8028 0.7003 N 0 0 0 0 0 0 4.1001 5.2752 1.7165 C 0 0 0 0 0 0 4.6720 6.0880 2.8101 C 0 0 0 0 0 0 3.8993 6.5970 3.8842 C 0 0 0 0 0 0 4.5108 7.3701 4.8935 C 0 0 0 0 0 0 5.8919 7.6418 4.8414 C 0 0 0 0 0 0 6.6668 7.1399 3.7784 C 0 0 0 0 0 0 6.0539 6.3667 2.7702 C 0 0 0 0 0 0 6.8182 5.8584 1.7064 N 0 0 0 0 0 0 7.8116 6.0470 1.6738 H 0 0 0 0 0 0 6.3323 5.1045 0.7127 C 0 0 0 0 0 0 7.0787 4.6829 -0.1582 O 0 0 0 0 0 0 5.8935 2.7562 -1.4400 H 0 0 0 0 0 0 5.6207 2.2989 0.2329 H 0 0 0 0 0 0 4.4620 1.8486 -0.9976 H 0 0 0 0 0 0 2.0567 5.4821 -0.9638 H 0 0 0 0 0 0 3.3627 6.6242 -0.7313 H 0 0 0 0 0 0 1.8135 7.4326 -2.4656 H 0 0 0 0 0 0 4.2260 8.0218 -2.6931 H 0 0 0 0 0 0 3.4884 7.8427 -4.2639 H 0 0 0 0 0 0 5.6664 6.6361 -4.1824 H 0 0 0 0 0 0 5.6866 6.1644 -1.7730 H 0 0 0 0 0 0 5.9699 4.7003 -2.6767 H 0 0 0 0 0 0 3.8697 5.7060 -5.6335 H 0 0 0 0 0 0 4.8622 4.4218 -4.9925 H 0 0 0 0 0 0 2.4461 3.8599 -4.7549 H 0 0 0 0 0 0 0.9807 5.2246 -3.2722 H 0 0 0 0 0 0 1.5638 6.1855 -4.6067 H 0 0 0 0 0 0 4.0124 3.0187 -3.0595 H 0 0 0 0 0 0 2.4533 3.3206 -2.3405 H 0 0 0 0 0 0 2.2195 5.3708 2.5147 H 0 0 0 0 0 0 2.8386 6.4134 3.9625 H 0 0 0 0 0 0 3.9218 7.7594 5.7140 H 0 0 0 0 0 0 6.3572 8.2351 5.6170 H 0 0 0 0 0 0 7.7269 7.3551 3.7501 H 0 0 0 0 0 0 2.7753 5.0203 1.7499 N 0 3 0 0 0 0 2.3107 4.5036 1.0205 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 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 44 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03851020 > 2_R_14_4_1_3 > 51.5867 > 8.25313e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03851020-1868 $$$$ ZINC03851063 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.4178 -1.4103 -0.4729 C 0 0 0 0 0 0 6.3132 0.1050 -0.1819 C 0 0 0 0 0 0 6.8114 0.8574 -1.4316 C 0 0 0 0 0 0 7.2497 0.4072 1.0047 C 0 0 0 0 0 0 4.8738 0.5460 0.1407 C 0 0 0 0 0 0 3.7623 -0.3726 -0.0672 C 0 0 0 0 0 0 2.6620 0.3248 0.2615 N 0 0 0 0 0 0 1.3459 0.0893 0.2952 C 0 0 0 0 0 0 0.4962 -0.9776 0.0109 C 0 0 0 0 0 0 -0.8874 -0.7614 0.2023 C 0 0 0 0 0 0 -1.3949 0.4738 0.6599 C 0 0 0 0 0 0 -0.5186 1.5389 0.9412 C 0 0 0 0 0 0 0.8644 1.3534 0.7599 C 0 0 0 0 0 0 1.9086 2.2693 0.9759 N 0 0 0 0 0 0 2.9829 1.5839 0.6560 C 0 0 0 0 0 0 4.3197 1.7261 0.5885 N 0 0 0 0 0 0 4.9991 2.9595 0.9506 C 0 0 0 0 0 0 5.2432 3.0554 2.4662 C 0 0 0 0 0 0 5.9381 4.3630 2.8635 C 0 0 0 0 0 0 6.2312 4.3402 4.2449 O 0 0 0 0 0 0 5.8429 -1.7037 -1.3521 H 0 0 0 0 0 0 7.4509 -1.7009 -0.6707 H 0 0 0 0 0 0 6.0800 -2.0098 0.3741 H 0 0 0 0 0 0 6.8196 1.9367 -1.2876 H 0 0 0 0 0 0 7.8281 0.5639 -1.6960 H 0 0 0 0 0 0 6.1777 0.6559 -2.2961 H 0 0 0 0 0 0 6.8892 -0.0553 1.9246 H 0 0 0 0 0 0 8.2583 0.0335 0.8242 H 0 0 0 0 0 0 7.3484 1.4745 1.1924 H 0 0 0 0 0 0 3.6857 -1.3959 -0.4107 H 0 0 0 0 0 0 0.8622 -1.9306 -0.3392 H 0 0 0 0 0 0 -1.5771 -1.5657 -0.0071 H 0 0 0 0 0 0 -2.4579 0.6050 0.7960 H 0 0 0 0 0 0 -0.8926 2.4883 1.2920 H 0 0 0 0 0 0 5.9303 3.0490 0.3975 H 0 0 0 0 0 0 4.3734 3.7937 0.6279 H 0 0 0 0 0 0 4.2898 2.9809 2.9923 H 0 0 0 0 0 0 5.8386 2.2074 2.8030 H 0 0 0 0 0 0 6.8653 4.4929 2.3037 H 0 0 0 0 0 0 5.2960 5.2162 2.6389 H 0 0 0 0 0 0 6.5504 5.1909 4.5075 H 0 0 0 0 0 0 1 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 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 15 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 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 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 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03851063 > 39.5252 > 7.10062e-05 > 1 > ZINC03851063-1869 $$$$ ZINC03851063 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.3749 -1.4141 -0.5859 C 0 0 0 0 0 0 6.3161 0.0860 -0.2189 C 0 0 0 0 0 0 6.8697 0.8770 -1.4193 C 0 0 0 0 0 0 7.2180 0.2901 1.0139 C 0 0 0 0 0 0 4.8840 0.5531 0.0938 C 0 0 0 0 0 0 3.7639 -0.3553 -0.1072 C 0 0 0 0 0 0 2.6812 0.3623 0.2566 N 0 0 0 0 0 0 1.3558 0.1782 0.3414 C 0 0 0 0 0 0 0.5761 -0.9343 0.0417 C 0 0 0 0 0 0 -0.8130 -0.7922 0.2509 C 0 0 0 0 0 0 -1.3714 0.4116 0.7369 C 0 0 0 0 0 0 -0.5693 1.5351 1.0384 C 0 0 0 0 0 0 0.7998 1.3906 0.8298 C 0 0 0 0 0 0 3.0122 1.5907 0.6485 C 0 0 0 0 0 0 4.3469 1.7376 0.5555 N 0 0 0 0 0 0 5.0570 2.9588 0.9109 C 0 0 0 0 0 0 5.1368 3.1434 2.4340 C 0 0 0 0 0 0 5.9359 4.3854 2.8476 C 0 0 0 0 0 0 5.8024 4.5385 4.2423 O 0 0 0 0 0 0 5.8019 -1.6390 -1.4863 H 0 0 0 0 0 0 7.4000 -1.7314 -0.7836 H 0 0 0 0 0 0 6.0010 -2.0446 0.2220 H 0 0 0 0 0 0 6.9247 1.9471 -1.2319 H 0 0 0 0 0 0 7.8783 0.5507 -1.6769 H 0 0 0 0 0 0 6.2488 0.7367 -2.3050 H 0 0 0 0 0 0 6.8298 -0.2455 1.8811 H 0 0 0 0 0 0 8.2282 -0.0787 0.8313 H 0 0 0 0 0 0 7.3173 1.3357 1.2968 H 0 0 0 0 0 0 3.6794 -1.3797 -0.4517 H 0 0 0 0 0 0 0.9981 -1.8581 -0.3291 H 0 0 0 0 0 0 -1.4666 -1.6275 0.0342 H 0 0 0 0 0 0 -2.4423 0.4723 0.8822 H 0 0 0 0 0 0 -1.0099 2.4494 1.4110 H 0 0 0 0 0 0 6.0544 2.9530 0.4795 H 0 0 0 0 0 0 4.5417 3.8054 0.4548 H 0 0 0 0 0 0 4.1312 3.2143 2.8491 H 0 0 0 0 0 0 5.5912 2.2622 2.8904 H 0 0 0 0 0 0 6.9895 4.2752 2.5844 H 0 0 0 0 0 0 5.5616 5.2814 2.3499 H 0 0 0 0 0 0 6.3715 5.2360 4.5404 H 0 0 0 0 0 0 1.9089 2.2646 1.0107 N 0 3 0 0 0 0 1.9025 3.2138 1.3583 H 0 0 0 0 0 0 1 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 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 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 13 1 0 0 0 12 33 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 41 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03851063 > 69.0305 > 0.000146837 > 1 > ZINC03851063-1870 $$$$ ZINC03851155 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.3776 -1.7903 9.2877 C 0 0 0 0 0 0 -0.3313 -0.7988 8.7647 C 0 0 0 0 0 0 -0.3637 -0.6566 7.2384 C 0 0 0 0 0 0 0.8924 0.5277 6.6660 S 0 0 0 0 0 0 0.7331 0.5920 4.8533 C 0 0 0 0 0 0 -0.2105 -0.1981 4.3037 N 0 0 0 0 0 0 -0.7813 -0.7531 4.9206 H 0 0 0 0 0 0 -0.3906 -0.2500 2.8920 C 0 0 0 0 0 0 -1.2671 -0.9875 2.4595 O 0 0 0 0 0 0 0.5165 0.5985 2.1106 C 0 0 0 0 0 0 1.4325 1.3717 2.7382 C 0 0 0 0 0 0 1.5606 1.3932 4.1311 N 0 3 0 0 0 0 2.5569 2.2073 4.8051 C 0 0 0 0 0 0 2.1548 3.3495 5.5310 C 0 0 0 0 0 0 3.1237 4.1313 6.1900 C 0 0 0 0 0 0 4.4849 3.7737 6.1215 C 0 0 0 0 0 0 4.8832 2.6352 5.3930 C 0 0 0 0 0 0 3.9201 1.8482 4.7317 C 0 0 0 0 0 0 2.2861 2.1923 2.1014 O 0 0 0 0 0 0 0.3676 0.6088 0.5912 C 0 0 0 0 0 0 1.4188 -0.2613 -0.1145 C 0 0 0 0 0 0 -1.3274 -1.8676 10.3748 H 0 0 0 0 0 0 -2.3902 -1.4777 9.0297 H 0 0 0 0 0 0 -1.2198 -2.7904 8.8824 H 0 0 0 0 0 0 0.6601 -1.1242 9.0845 H 0 0 0 0 0 0 -0.4973 0.1742 9.2302 H 0 0 0 0 0 0 -1.3520 -0.3163 6.9259 H 0 0 0 0 0 0 -0.1811 -1.6290 6.7788 H 0 0 0 0 0 0 1.1140 3.6340 5.5879 H 0 0 0 0 0 0 2.8270 5.0085 6.7487 H 0 0 0 0 0 0 5.2272 4.3770 6.6272 H 0 0 0 0 0 0 5.9304 2.3699 5.3418 H 0 0 0 0 0 0 4.2354 0.9796 4.1717 H 0 0 0 0 0 0 2.1413 2.1129 1.1671 H 0 0 0 0 0 0 0.4342 1.6343 0.2255 H 0 0 0 0 0 0 -0.6312 0.2719 0.3050 H 0 0 0 0 0 0 1.3334 -1.3076 0.1830 H 0 0 0 0 0 0 2.4368 0.0659 0.0994 H 0 0 0 0 0 0 1.2858 -0.2240 -1.1970 H 0 0 0 0 0 0 1 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 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 20 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 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 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 1 12 1 M END > ZINC03851155 > 52.9563 > 7.6864e-05 > 1 > ZINC03851155-1871 $$$$ ZINC03851187 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5746 -2.9391 -2.6519 C 0 0 0 0 0 0 3.0193 -1.5423 -2.2018 C 0 0 0 0 0 0 1.8671 -0.7148 -1.6199 C 0 0 0 0 0 0 2.4421 0.9307 -1.1007 S 0 0 0 0 0 0 0.9797 1.7873 -0.4345 C 0 0 0 0 0 0 -0.1817 1.0988 -0.4562 N 0 0 0 0 0 0 -0.1676 0.1568 -0.8130 H 0 0 0 0 0 0 -1.3896 1.6943 0.0091 C 0 0 0 0 0 0 -2.4181 1.0340 -0.0266 O 0 0 0 0 0 0 -1.2520 3.0632 0.4846 C 0 0 0 0 0 0 -0.0622 3.6973 0.4829 C 0 0 0 0 0 0 1.0988 3.0629 0.0275 N 0 3 0 0 0 0 2.3889 3.7300 0.0067 C 0 0 0 0 0 0 2.6311 4.7566 -0.9315 C 0 0 0 0 0 0 3.8859 5.3964 -0.9542 C 0 0 0 0 0 0 4.8905 5.0123 -0.0438 C 0 0 0 0 0 0 4.6445 3.9896 0.8937 C 0 0 0 0 0 0 3.3920 3.3454 0.9228 C 0 0 0 0 0 0 0.1308 4.9528 0.9229 O 0 0 0 0 0 0 2.1698 -3.5179 -1.8209 H 0 0 0 0 0 0 1.8114 -2.8855 -3.4292 H 0 0 0 0 0 0 3.4167 -3.4999 -3.0601 H 0 0 0 0 0 0 3.4594 -1.0167 -3.0510 H 0 0 0 0 0 0 3.8139 -1.6421 -1.4605 H 0 0 0 0 0 0 1.4413 -1.2373 -0.7621 H 0 0 0 0 0 0 1.0833 -0.6046 -2.3706 H 0 0 0 0 0 0 -2.1400 3.5624 0.8472 H 0 0 0 0 0 0 1.8653 5.0608 -1.6304 H 0 0 0 0 0 0 4.0813 6.1850 -1.6679 H 0 0 0 0 0 0 5.8529 5.5065 -0.0628 H 0 0 0 0 0 0 5.4200 3.7031 1.5910 H 0 0 0 0 0 0 3.2129 2.5642 1.6472 H 0 0 0 0 0 0 -0.6921 5.3114 1.2281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 12 1 M END > ZINC03851187 > 46.0304 > 0.000139276 > 1 > ZINC03851187-1872 $$$$ ZINC03851218 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1797 1.3395 -0.1715 C 0 0 0 0 0 0 -0.6859 1.7307 1.0350 C 0 0 0 0 0 0 -0.8420 3.2532 1.2268 C 0 0 1 0 0 0 0.1578 3.6900 1.2089 H 0 0 0 0 0 0 -1.6490 3.9159 0.0979 C 0 0 0 0 0 0 -1.4497 3.5726 2.5864 C 0 0 0 0 0 0 -2.7496 3.1380 2.9148 C 0 0 0 0 0 0 -3.3050 3.4381 4.1728 C 0 0 0 0 0 0 -2.5711 4.1833 5.1303 C 0 0 0 0 0 0 -1.2671 4.6243 4.7949 C 0 0 0 0 0 0 -0.7159 4.3135 3.5346 C 0 0 0 0 0 0 -0.4563 5.3968 5.7361 C 0 0 0 0 0 0 0.7370 5.0271 6.3103 C 0 0 0 0 0 0 1.3847 6.2560 7.3617 S 0 0 0 0 0 0 0.0013 7.2543 6.9587 C 0 0 0 0 0 0 -0.8489 6.6888 6.1107 N 0 0 0 0 0 0 -0.1708 8.5161 7.4810 N 0 0 0 0 0 0 -3.0550 4.4848 6.3875 O 0 0 0 0 0 0 -4.4078 4.1759 6.6850 C 0 0 0 0 0 0 0.3186 0.2588 -0.2113 H 0 0 0 0 0 0 1.1679 1.7969 -0.1150 H 0 0 0 0 0 0 -0.2790 1.6424 -1.1124 H 0 0 0 0 0 0 -1.6641 1.2550 0.9565 H 0 0 0 0 0 0 -0.2201 1.3131 1.9290 H 0 0 0 0 0 0 -2.6580 3.5091 0.0303 H 0 0 0 0 0 0 -1.7367 4.9899 0.2654 H 0 0 0 0 0 0 -1.1711 3.7801 -0.8717 H 0 0 0 0 0 0 -3.3286 2.5695 2.2019 H 0 0 0 0 0 0 -4.3000 3.0773 4.3809 H 0 0 0 0 0 0 0.2788 4.6625 3.2992 H 0 0 0 0 0 0 1.2626 4.0949 6.1811 H 0 0 0 0 0 0 -1.0859 8.9275 7.3809 H 0 0 0 0 0 0 0.3421 8.7686 8.3107 H 0 0 0 0 0 0 -5.0910 4.6559 5.9829 H 0 0 0 0 0 0 -4.5802 3.0990 6.6817 H 0 0 0 0 0 0 -4.6482 4.5445 7.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03851218 > 3_R_6_2_5_4 > -5.59995 > 0.000112423 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03851218-1873 $$$$ ZINC03851251 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.4713 2.9350 -2.8470 C 0 0 0 0 0 0 3.3874 2.6665 -1.3371 C 0 0 0 0 0 0 3.4556 3.9674 -0.5234 C 0 0 0 0 0 0 2.1502 1.8525 -0.9835 C 0 0 0 0 0 0 0.8577 2.3679 -1.2206 C 0 0 0 0 0 0 -0.2816 1.6095 -0.8901 C 0 0 0 0 0 0 -0.1449 0.3315 -0.3088 C 0 0 0 0 0 0 1.1453 -0.1896 -0.0875 C 0 0 0 0 0 0 2.2864 0.5673 -0.4174 C 0 0 0 0 0 0 -1.3217 -0.4769 0.0282 C 0 0 0 0 0 0 -2.3815 -0.1098 0.7794 C 0 0 0 0 0 0 -2.6493 1.0871 1.5837 C 0 0 0 0 0 0 -1.8792 2.2243 1.8967 C 0 0 0 0 0 0 -2.4521 3.2115 2.7310 C 0 0 0 0 0 0 -3.7614 3.0520 3.2479 C 0 0 0 0 0 0 -4.5159 1.8962 2.9476 C 0 0 0 0 0 0 -3.9216 0.9336 2.1146 C 0 0 0 0 0 0 -4.4316 -0.2986 1.7021 N 0 0 0 0 0 0 -3.5582 -0.9634 0.9341 C 0 0 0 0 0 0 -3.7591 -2.0813 0.4658 O 0 0 0 0 0 0 2.6322 3.5358 -3.1981 H 0 0 0 0 0 0 4.3881 3.4669 -3.1015 H 0 0 0 0 0 0 3.4667 2.0002 -3.4086 H 0 0 0 0 0 0 4.2628 2.0734 -1.0677 H 0 0 0 0 0 0 2.6157 4.6264 -0.7436 H 0 0 0 0 0 0 3.4406 3.7577 0.5466 H 0 0 0 0 0 0 4.3722 4.5174 -0.7378 H 0 0 0 0 0 0 0.7340 3.3465 -1.6604 H 0 0 0 0 0 0 -1.2654 2.0124 -1.0832 H 0 0 0 0 0 0 1.2637 -1.1728 0.3445 H 0 0 0 0 0 0 3.2666 0.1524 -0.2334 H 0 0 0 0 0 0 -1.3670 -1.4370 -0.4682 H 0 0 0 0 0 0 -0.8717 2.3436 1.5291 H 0 0 0 0 0 0 -1.8804 4.0934 2.9821 H 0 0 0 0 0 0 -4.1817 3.8153 3.8869 H 0 0 0 0 0 0 -5.5082 1.7594 3.3519 H 0 0 0 0 0 0 -5.3339 -0.6541 1.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 M END > ZINC03851251 > 19.1816 > 0.000151472 > 1 > ZINC03851251-1874 $$$$ ZINC03851252 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0739 1.4178 -0.0068 C 0 0 0 0 0 0 -0.7929 1.7444 1.2286 C 0 0 0 0 0 0 -0.0010 1.3223 2.4819 C 0 0 0 0 0 0 -1.0177 3.2690 1.2545 C 0 0 0 0 0 0 -2.1536 1.0254 1.2132 C 0 0 0 0 0 0 -2.5494 0.1685 0.1599 C 0 0 0 0 0 0 -3.8038 -0.4703 0.1808 C 0 0 0 0 0 0 -4.7046 -0.2703 1.2556 C 0 0 0 0 0 0 -4.3177 0.5910 2.3096 C 0 0 0 0 0 0 -3.0568 1.2206 2.2823 C 0 0 0 0 0 0 -5.1955 0.8443 3.4522 C 0 0 0 0 0 0 -4.9580 0.5388 4.7716 C 0 0 0 0 0 0 -6.2582 1.0348 5.8197 S 0 0 0 0 0 0 -7.0809 1.6719 4.4091 C 0 0 0 0 0 0 -6.4146 1.5117 3.2723 N 0 0 0 0 0 0 -8.3093 2.2875 4.4909 N 0 0 0 0 0 0 -5.9347 -0.8910 1.3396 O 0 0 0 0 0 0 -6.3926 -1.6413 0.2254 C 0 0 0 0 0 0 0.2958 0.3520 -0.0733 H 0 0 0 0 0 0 1.0309 1.9392 0.0321 H 0 0 0 0 0 0 -0.4145 1.7216 -0.9335 H 0 0 0 0 0 0 0.9806 1.7963 2.5117 H 0 0 0 0 0 0 -0.5138 1.5943 3.4043 H 0 0 0 0 0 0 0.1555 0.2431 2.5021 H 0 0 0 0 0 0 -1.5943 3.5951 0.3879 H 0 0 0 0 0 0 -1.5595 3.5908 2.1438 H 0 0 0 0 0 0 -0.0725 3.8126 1.2426 H 0 0 0 0 0 0 -1.9064 -0.0216 -0.6849 H 0 0 0 0 0 0 -4.0489 -1.1189 -0.6453 H 0 0 0 0 0 0 -2.7937 1.8739 3.1002 H 0 0 0 0 0 0 -4.0952 0.0387 5.1806 H 0 0 0 0 0 0 -8.8741 2.1290 5.3100 H 0 0 0 0 0 0 -8.8083 2.4201 3.6250 H 0 0 0 0 0 0 -7.4030 -1.9979 0.4248 H 0 0 0 0 0 0 -6.4308 -1.0316 -0.6784 H 0 0 0 0 0 0 -5.7641 -2.5150 0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03851252 > -8.84331 > 0.000136107 > 1 > ZINC03851252-1875 $$$$ ZINC03851837 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.4749 0.6769 -0.2470 C 0 0 0 0 0 0 -0.9974 1.3069 1.0403 C 0 0 0 0 0 0 -2.3834 1.3046 1.3310 C 0 0 0 0 0 0 -2.8496 1.9378 2.5060 C 0 0 0 0 0 0 -1.9475 2.5291 3.4223 C 0 0 0 0 0 0 -0.5546 2.5022 3.1458 C 0 0 0 0 0 0 -0.0942 1.9039 1.9493 C 0 0 0 0 0 0 1.2399 1.9104 1.6610 O 0 0 0 0 0 0 0.4466 3.1434 4.1053 C 0 0 0 0 0 0 -2.4905 3.2042 4.6853 C 0 0 0 0 0 0 -2.4674 4.7208 4.6026 C 0 0 0 0 0 0 -3.2139 5.3989 3.6220 C 0 0 0 0 0 0 -3.1566 6.8019 3.5768 C 0 0 0 0 0 0 -2.3547 7.4738 4.5190 C 0 0 0 0 0 0 -2.2682 8.8819 4.5074 C 0 0 0 0 0 0 -1.4630 9.5429 5.4542 C 0 0 0 0 0 0 -0.7475 8.7965 6.4088 C 0 0 0 0 0 0 -0.8391 7.3908 6.4130 C 0 0 0 0 0 0 -1.6380 6.7078 5.4761 C 0 0 0 0 0 0 -1.6994 5.3607 5.5094 N 0 0 0 0 0 0 -4.1930 1.9900 2.7454 O 0 0 0 0 0 0 -3.3748 0.6405 0.3802 C 0 0 0 0 0 0 -0.4577 -0.4085 -0.1518 H 0 0 0 0 0 0 0.5342 1.0039 -0.4955 H 0 0 0 0 0 0 -1.1028 0.9454 -1.0959 H 0 0 0 0 0 0 1.7360 2.4169 2.2829 H 0 0 0 0 0 0 0.4905 4.2190 3.9317 H 0 0 0 0 0 0 0.1782 2.9814 5.1474 H 0 0 0 0 0 0 1.4518 2.7399 3.9977 H 0 0 0 0 0 0 -3.5173 2.9025 4.8865 H 0 0 0 0 0 0 -1.9415 2.8582 5.5596 H 0 0 0 0 0 0 -3.8111 4.8380 2.9153 H 0 0 0 0 0 0 -3.7160 7.3477 2.8320 H 0 0 0 0 0 0 -2.8166 9.4567 3.7759 H 0 0 0 0 0 0 -1.3942 10.6225 5.4492 H 0 0 0 0 0 0 -0.1290 9.3002 7.1380 H 0 0 0 0 0 0 -0.2943 6.8133 7.1429 H 0 0 0 0 0 0 -4.6951 1.5923 2.0524 H 0 0 0 0 0 0 -2.9347 -0.2171 -0.1274 H 0 0 0 0 0 0 -4.2500 0.2573 0.9035 H 0 0 0 0 0 0 -3.7054 1.3542 -0.3746 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 21 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 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 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 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03851837 > -33.2936 > 7.06875e-05 > 1 > ZINC03851837-1876 $$$$ ZINC03852165 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3671 1.5626 -3.0474 C 0 0 0 0 0 0 -3.2852 0.6666 -2.9812 C 0 0 0 0 0 0 -2.2757 0.8491 -2.0171 C 0 0 0 0 0 0 -2.3361 1.9265 -1.0995 C 0 0 0 0 0 0 -3.4260 2.8332 -1.1851 C 0 0 0 0 0 0 -4.4355 2.6457 -2.1522 C 0 0 0 0 0 0 -3.5041 3.9320 -0.3078 C 0 0 0 0 0 0 -2.4978 4.1437 0.6497 C 0 0 0 0 0 0 -1.4162 3.2484 0.7468 C 0 0 0 0 0 0 -1.3366 2.1226 -0.1064 C 0 0 0 0 0 0 -0.1827 1.2176 0.0396 C 0 0 0 0 0 0 -0.1826 -0.0813 0.4197 C 0 0 0 0 0 0 1.0344 -0.8774 0.3926 C 0 0 0 0 0 0 2.1616 -0.4764 0.1045 O 0 0 0 0 0 0 0.7038 -2.1770 0.7271 N 0 0 0 0 0 0 -0.5611 -2.1485 0.9640 C 0 0 0 0 0 0 -1.1930 -0.9228 0.8372 N 0 0 0 0 0 0 -2.5895 -0.5744 1.1236 C 0 0 0 0 0 0 -3.1678 -1.2789 2.3591 C 0 0 0 0 0 0 -3.6935 -2.6859 2.0394 C 0 0 0 0 0 0 -2.8067 -3.4703 1.0585 C 0 0 0 0 0 0 -1.3099 -3.4081 1.4015 C 0 0 0 0 0 0 -0.4481 3.4710 1.6850 O 0 0 0 0 0 0 -5.1409 1.4229 -3.7884 H 0 0 0 0 0 0 -3.2267 -0.1623 -3.6718 H 0 0 0 0 0 0 -1.4576 0.1451 -1.9949 H 0 0 0 0 0 0 -5.2657 3.3341 -2.2156 H 0 0 0 0 0 0 -4.3307 4.6243 -0.3729 H 0 0 0 0 0 0 -2.5675 4.9982 1.3062 H 0 0 0 0 0 0 0.7569 1.6645 -0.2525 H 0 0 0 0 0 0 -3.2114 -0.7350 0.2423 H 0 0 0 0 0 0 -2.6431 0.4892 1.3426 H 0 0 0 0 0 0 -3.9925 -0.6890 2.7612 H 0 0 0 0 0 0 -2.4193 -1.3147 3.1523 H 0 0 0 0 0 0 -4.6966 -2.6131 1.6169 H 0 0 0 0 0 0 -3.8010 -3.2433 2.9709 H 0 0 0 0 0 0 -2.9666 -3.1309 0.0338 H 0 0 0 0 0 0 -3.1292 -4.5120 1.0694 H 0 0 0 0 0 0 -0.8197 -4.2577 0.9242 H 0 0 0 0 0 0 -1.1625 -3.5505 2.4723 H 0 0 0 0 0 0 -0.5856 4.2479 2.2032 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 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 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 2 0 0 0 16 22 1 0 0 0 16 17 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 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03852165 > 35.9542 > 0.000101366 > 1 > ZINC03852165-1877 $$$$ ZINC03852213 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0770 1.5887 0.0253 C 0 0 0 0 0 0 0.0768 0.0634 0.0807 C 0 0 0 0 0 0 0.9922 -0.3587 1.2361 C 0 0 0 0 0 0 0.6198 -0.4669 -1.2378 C 0 0 0 0 0 0 0.0416 -1.3979 -2.0202 C 0 0 0 0 0 0 0.5712 -1.8723 -3.3128 C 0 0 0 0 0 0 0.5411 -3.2544 -3.6367 C 0 0 0 0 0 0 -0.0036 -4.2772 -2.7362 C 0 0 0 0 0 0 -0.0168 -5.5758 -3.0770 C 0 0 0 0 0 0 0.5153 -6.0395 -4.3751 C 0 0 0 0 0 0 0.4988 -7.2240 -4.6989 O 0 0 0 0 0 0 1.0271 -5.0706 -5.1919 O 0 0 0 0 0 0 1.0604 -3.7271 -4.8658 C 0 0 0 0 0 0 1.6352 -2.8316 -5.7914 C 0 0 0 0 0 0 1.6661 -1.4562 -5.4482 C 0 0 0 0 0 0 1.1441 -0.9477 -4.2259 C 0 0 0 0 0 0 1.3400 0.4780 -4.2711 C 0 0 0 0 0 0 1.9636 0.7408 -5.4633 C 0 0 0 0 0 0 2.1703 -0.3980 -6.1854 O 0 0 0 0 0 0 2.1208 -3.3846 -6.9623 O 0 0 0 0 0 0 2.7211 -2.5483 -7.9379 C 0 0 0 0 0 0 -1.1981 -0.4752 0.3576 O 0 0 0 0 0 0 0.8848 2.0757 -0.1403 H 0 0 0 0 0 0 -0.7434 1.8984 -0.7806 H 0 0 0 0 0 0 -0.4820 1.9811 0.9593 H 0 0 0 0 0 0 0.6130 -0.0032 2.1949 H 0 0 0 0 0 0 1.0723 -1.4447 1.2994 H 0 0 0 0 0 0 2.0000 0.0389 1.1126 H 0 0 0 0 0 0 1.5647 -0.0427 -1.5462 H 0 0 0 0 0 0 -0.8975 -1.8296 -1.7078 H 0 0 0 0 0 0 -0.3909 -3.9820 -1.7733 H 0 0 0 0 0 0 -0.4153 -6.3211 -2.4050 H 0 0 0 0 0 0 1.0454 1.1948 -3.5196 H 0 0 0 0 0 0 2.3064 1.6538 -5.9314 H 0 0 0 0 0 0 2.0150 -1.8121 -8.3237 H 0 0 0 0 0 0 3.6040 -2.0432 -7.5445 H 0 0 0 0 0 0 3.0450 -3.1598 -8.7798 H 0 0 0 0 0 0 -1.8232 -0.1115 -0.2512 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 22 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 1 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 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03852213 > 7.46077 > 8.85338e-05 > 1 > ZINC03852213-1878 $$$$ ZINC03852765 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.7784 1.7631 -5.1785 C 0 0 0 0 0 0 -4.1847 1.4462 -3.7474 C 0 0 0 0 0 0 -3.5393 2.1400 -2.7019 C 0 0 0 0 0 0 -3.8554 1.8685 -1.3594 C 0 0 0 0 0 0 -4.8133 0.8884 -1.0367 C 0 0 0 0 0 0 -5.4725 0.2018 -2.0823 C 0 0 0 0 0 0 -5.1750 0.4711 -3.4374 C 0 0 0 0 0 0 -5.9099 -0.2742 -4.4798 N 0 3 0 0 0 0 -6.1503 -1.4585 -4.2721 O 0 0 0 0 0 0 -6.2663 0.3249 -5.4895 O 0 5 0 0 0 0 -5.0867 0.6787 0.3413 N 0 0 0 0 0 0 -5.5934 -0.4013 0.9592 C 0 0 0 0 0 0 -5.9950 -1.4007 0.3707 O 0 0 0 0 0 0 -5.6928 -0.2420 2.4030 C 0 0 0 0 0 0 -4.8188 0.3975 3.2157 C 0 0 0 0 0 0 -3.5466 1.0286 3.0184 C 0 0 0 0 0 0 -2.8688 1.9638 3.7496 C 0 0 0 0 0 0 -1.6624 2.2360 3.0463 C 0 0 0 0 0 0 -1.6867 1.4503 1.9298 C 0 0 0 0 0 0 -2.8312 0.7165 1.9025 O 0 0 0 0 0 0 -0.7496 1.2468 0.7888 C 0 0 0 0 0 0 -4.5540 2.3485 -5.6738 H 0 0 0 0 0 0 -2.8523 2.3373 -5.2135 H 0 0 0 0 0 0 -3.6179 0.8482 -5.7499 H 0 0 0 0 0 0 -2.7908 2.8869 -2.9244 H 0 0 0 0 0 0 -3.3450 2.4123 -0.5770 H 0 0 0 0 0 0 -6.2308 -0.5369 -1.8678 H 0 0 0 0 0 0 -4.7125 1.3660 0.9774 H 0 0 0 0 0 0 -6.5685 -0.6772 2.8615 H 0 0 0 0 0 0 -5.1182 0.4112 4.2535 H 0 0 0 0 0 0 -3.2005 2.4009 4.6803 H 0 0 0 0 0 0 -0.8739 2.9205 3.3247 H 0 0 0 0 0 0 0.1384 0.7038 1.1126 H 0 0 0 0 0 0 -0.4307 2.2024 0.3731 H 0 0 0 0 0 0 -1.2214 0.6726 -0.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03852765 > 8.26403 > 0.000207516 > 1 > ZINC03852765-1879 $$$$ ZINC03852771 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.4073 8.7968 -4.0176 C 0 0 0 0 0 0 -1.8827 7.3819 -3.7488 C 0 0 0 0 0 0 -1.6487 7.1158 -2.2549 C 0 0 0 0 0 0 -1.1226 5.6985 -1.9864 C 0 0 0 0 0 0 -0.8847 5.4301 -0.4935 C 0 0 0 0 0 0 -0.3613 4.0534 -0.2269 C 0 0 0 0 0 0 0.9380 3.6589 0.0280 C 0 0 0 0 0 0 1.0597 2.2706 0.1731 N 0 0 0 0 0 0 -0.0987 1.6371 0.0513 C 0 0 0 0 0 0 -1.4576 2.6933 -0.2631 S 0 0 0 0 0 0 -0.2358 0.2709 0.1602 N 0 0 0 0 0 0 2.1457 4.4787 0.1455 C 0 0 0 0 0 0 3.2855 4.1699 -0.6269 C 0 0 0 0 0 0 4.4510 4.9550 -0.5251 C 0 0 0 0 0 0 4.4845 6.0535 0.3555 C 0 0 0 0 0 0 3.3542 6.3624 1.1366 C 0 0 0 0 0 0 2.1900 5.5756 1.0328 C 0 0 0 0 0 0 -2.5638 8.9572 -5.0847 H 0 0 0 0 0 0 -3.3593 8.9680 -3.5140 H 0 0 0 0 0 0 -1.7027 9.5526 -3.6692 H 0 0 0 0 0 0 -0.9520 7.2336 -4.2983 H 0 0 0 0 0 0 -2.5926 6.6543 -4.1449 H 0 0 0 0 0 0 -2.5809 7.2667 -1.7086 H 0 0 0 0 0 0 -0.9393 7.8463 -1.8632 H 0 0 0 0 0 0 -0.1890 5.5485 -2.5310 H 0 0 0 0 0 0 -1.8299 4.9672 -2.3802 H 0 0 0 0 0 0 -1.8173 5.5693 0.0546 H 0 0 0 0 0 0 -0.1982 6.1793 -0.1025 H 0 0 0 0 0 0 0.5408 -0.2548 0.5309 H 0 0 0 0 0 0 -1.1528 -0.1286 0.2843 H 0 0 0 0 0 0 3.2607 3.3242 -1.2993 H 0 0 0 0 0 0 5.3186 4.7116 -1.1210 H 0 0 0 0 0 0 5.3787 6.6548 0.4357 H 0 0 0 0 0 0 3.3814 7.1998 1.8186 H 0 0 0 0 0 0 1.3301 5.8082 1.6436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC03852771 > -8.06833 > 0.000110448 > 1 > ZINC03852771-1880 $$$$ ZINC03852815 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.8730 4.9775 -1.2475 C 0 0 0 0 0 0 -5.3770 4.3047 0.0025 C 0 0 0 0 0 0 -6.7191 4.1712 0.2613 C 0 0 0 0 0 0 -7.0031 3.4212 1.8014 S 0 0 0 0 0 0 -5.2892 3.2650 2.1232 C 0 0 0 0 0 0 -4.5570 3.7493 1.0533 C 0 0 0 0 0 0 -3.0568 3.7126 1.0470 C 0 0 0 0 0 0 -2.3723 3.8665 2.0542 O 0 0 0 0 0 0 -2.4938 3.3939 -0.1116 N 0 0 0 0 0 0 -4.7727 2.7538 3.2759 N 0 0 0 0 0 0 -5.3694 2.0511 4.2524 C 0 0 0 0 0 0 -6.5583 1.7396 4.2655 O 0 0 0 0 0 0 -4.4172 1.7520 5.3072 C 0 0 0 0 0 0 -4.3620 0.5876 5.9908 C 0 0 0 0 0 0 -5.0425 -0.6726 5.8857 C 0 0 0 0 0 0 -5.3135 -1.5234 6.9268 C 0 0 0 0 0 0 -6.0059 -2.7028 6.5223 C 0 0 0 0 0 0 -6.2562 -2.7360 5.1756 C 0 0 0 0 0 0 -5.6491 -1.3131 4.3746 S 0 0 0 0 0 0 -7.8752 4.5942 -0.5856 C 0 0 0 0 0 0 -4.6658 4.2513 -2.0331 H 0 0 0 0 0 0 -5.5986 5.6867 -1.6460 H 0 0 0 0 0 0 -3.9625 5.5476 -1.0614 H 0 0 0 0 0 0 -3.0800 3.1918 -0.9041 H 0 0 0 0 0 0 -1.4913 3.3099 -0.1481 H 0 0 0 0 0 0 -3.7796 2.9052 3.3930 H 0 0 0 0 0 0 -3.7225 2.5290 5.5906 H 0 0 0 0 0 0 -3.6153 0.5771 6.7706 H 0 0 0 0 0 0 -5.0452 -1.3408 7.9569 H 0 0 0 0 0 0 -6.2951 -3.4708 7.2251 H 0 0 0 0 0 0 -6.7664 -3.4963 4.6029 H 0 0 0 0 0 0 -7.7681 4.2259 -1.6058 H 0 0 0 0 0 0 -8.8146 4.2060 -0.1906 H 0 0 0 0 0 0 -7.9529 5.6809 -0.6200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03852815 > -6.46535 > 9.00006e-05 > 1 > ZINC03852815-1881 $$$$ ZINC03852826 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.3767 -0.0769 -0.0942 C 0 0 0 0 0 0 0.0355 1.3539 0.2014 C 0 0 0 0 0 0 1.2574 1.8647 -0.0774 C 0 0 0 0 0 0 2.4329 1.1756 -0.6412 C 0 0 0 0 0 0 2.7738 -0.1555 -0.3094 C 0 0 0 0 0 0 3.8990 -0.7740 -0.8887 C 0 0 0 0 0 0 4.6957 -0.0686 -1.8095 C 0 0 0 0 0 0 4.3658 1.2571 -2.1471 C 0 0 0 0 0 0 3.2408 1.8733 -1.5650 C 0 0 0 0 0 0 -0.9936 2.0933 0.7667 N 0 0 0 0 0 0 -0.8783 3.4312 1.1270 N 0 0 0 0 0 0 -1.9294 4.0836 1.6355 C 0 0 0 0 0 0 -3.0195 3.5343 1.7978 O 0 0 0 0 0 0 -1.7286 5.5571 2.0157 C 0 0 0 0 0 0 -1.9681 5.7733 3.5254 C 0 0 0 0 0 0 -1.7950 7.2507 3.9183 C 0 0 0 0 0 0 -2.7163 8.1577 3.0872 C 0 0 0 0 0 0 -2.4931 7.9487 1.5809 C 0 0 0 0 0 0 -2.6645 6.4695 1.1939 C 0 0 0 0 0 0 -0.0116 -0.7510 0.6801 H 0 0 0 0 0 0 -1.4612 -0.1845 -0.1380 H 0 0 0 0 0 0 0.0179 -0.4017 -1.0578 H 0 0 0 0 0 0 1.4448 2.9028 0.1468 H 0 0 0 0 0 0 2.1900 -0.7089 0.4090 H 0 0 0 0 0 0 4.1517 -1.7902 -0.6229 H 0 0 0 0 0 0 5.5583 -0.5430 -2.2549 H 0 0 0 0 0 0 4.9739 1.8014 -2.8550 H 0 0 0 0 0 0 2.9946 2.8886 -1.8397 H 0 0 0 0 0 0 -1.9086 1.6878 0.9424 H 0 0 0 0 0 0 0.0251 3.8565 0.9923 H 0 0 0 0 0 0 -0.6978 5.8340 1.7905 H 0 0 0 0 0 0 -2.9742 5.4434 3.7919 H 0 0 0 0 0 0 -1.2825 5.1550 4.1067 H 0 0 0 0 0 0 -0.7563 7.5509 3.7738 H 0 0 0 0 0 0 -2.0075 7.3796 4.9804 H 0 0 0 0 0 0 -2.5459 9.2029 3.3484 H 0 0 0 0 0 0 -3.7575 7.9451 3.3347 H 0 0 0 0 0 0 -1.4930 8.2875 1.3074 H 0 0 0 0 0 0 -3.1924 8.5641 1.0135 H 0 0 0 0 0 0 -2.4710 6.3431 0.1278 H 0 0 0 0 0 0 -3.7032 6.1723 1.3510 H 0 0 0 0 0 0 1 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 10 1 0 0 0 3 4 1 0 0 0 3 23 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 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 M END > ZINC03852826 > 13.3848 > 9.40079e-05 > 1 > ZINC03852826-1882 $$$$ ZINC03852836 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.2289 -0.3036 3.5624 C 0 0 0 0 0 0 2.5811 -0.8165 2.2821 C 0 0 0 0 0 0 2.0942 0.0201 1.3453 C 0 0 0 0 0 0 2.0971 1.5347 1.3831 C 0 0 0 0 0 0 1.4158 1.8791 0.0427 C 0 0 2 0 0 0 1.5974 2.9003 -0.2949 H 0 0 0 0 0 0 -0.0780 1.5033 0.1181 C 0 0 0 0 0 0 -0.0447 -0.0408 0.0973 C 0 0 0 0 0 0 1.4615 -0.3509 0.0159 C 0 0 1 0 0 0 1.6984 -1.3538 -0.3401 H 0 0 0 0 0 0 1.9529 0.7831 -0.8787 C 0 0 0 0 0 0 2.5294 -2.1915 2.1077 N 0 0 0 0 0 0 2.7815 -3.1037 3.1270 N 0 0 0 0 0 0 2.4267 -4.3879 2.9994 C 0 0 0 0 0 0 1.9146 -4.8268 1.9658 O 0 0 0 0 0 0 2.7673 -5.2933 4.1554 C 0 0 0 0 0 0 2.7620 -4.7821 5.4772 C 0 0 0 0 0 0 3.0801 -5.6082 6.5725 C 0 0 0 0 0 0 3.3998 -6.9610 6.3616 C 0 0 0 0 0 0 3.3880 -7.4885 5.0579 C 0 0 0 0 0 0 3.0647 -6.6702 3.9580 C 0 0 0 0 0 0 3.0479 -7.2499 2.7205 O 0 0 0 0 0 0 2.4615 -0.0629 4.2985 H 0 0 0 0 0 0 3.9315 -1.0075 4.0061 H 0 0 0 0 0 0 3.7957 0.6061 3.3630 H 0 0 0 0 0 0 3.1225 1.9050 1.4111 H 0 0 0 0 0 0 1.5580 1.9232 2.2478 H 0 0 0 0 0 0 -0.6203 1.8869 -0.7473 H 0 0 0 0 0 0 -0.5592 1.8978 1.0141 H 0 0 0 0 0 0 -0.5052 -0.4780 0.9846 H 0 0 0 0 0 0 -0.5710 -0.4260 -0.7771 H 0 0 0 0 0 0 3.0391 0.8060 -0.9882 H 0 0 0 0 0 0 1.4956 0.7846 -1.8700 H 0 0 0 0 0 0 2.0752 -2.5828 1.2880 H 0 0 0 0 0 0 3.2508 -2.7424 3.9428 H 0 0 0 0 0 0 2.5041 -3.7510 5.6693 H 0 0 0 0 0 0 3.0749 -5.2061 7.5758 H 0 0 0 0 0 0 3.6441 -7.5991 7.1984 H 0 0 0 0 0 0 3.6207 -8.5316 4.8984 H 0 0 0 0 0 0 2.6463 -6.6786 2.0723 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 12 1 0 0 0 3 9 1 0 0 0 3 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 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 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 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 M END > ZINC03852836 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 56.305 > 8.40823e-05 > 1 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > ZINC03852836-1883 $$$$ ZINC03852854 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0838 1.7904 -0.8498 C 0 0 0 0 0 0 -0.3094 1.4077 -0.3394 C 0 0 0 0 0 0 -0.4536 -0.0958 -0.1730 C 0 0 0 0 0 0 -0.6756 -0.7598 0.9771 C 0 0 0 0 0 0 -0.7812 -2.1909 1.0478 C 0 0 0 0 0 0 -1.7633 -2.9355 1.6531 C 0 0 0 0 0 0 -1.5581 -4.3405 1.5215 C 0 0 0 0 0 0 -0.4287 -4.6467 0.8074 C 0 0 0 0 0 0 0.4027 -3.2119 0.2698 S 0 0 0 0 0 0 -0.7746 -0.0766 2.1831 N 0 0 0 0 0 0 -0.5997 -0.6937 3.4190 N 0 0 0 0 0 0 -0.3941 0.0236 4.5271 C 0 0 0 0 0 0 -0.4040 1.2555 4.5050 O 0 0 0 0 0 0 -0.2026 -0.7550 5.7709 C 0 0 0 0 0 0 0.2502 -2.0938 5.9638 C 0 0 0 0 0 0 0.2574 -2.3071 7.3122 C 0 0 0 0 0 0 -0.1514 -1.1930 7.9735 O 0 0 0 0 0 0 -0.4231 -0.2485 7.0280 C 0 0 0 0 0 0 -0.8833 1.0708 7.5562 C 0 0 0 0 0 0 1.8582 1.4805 -0.1470 H 0 0 0 0 0 0 1.2969 1.3216 -1.8111 H 0 0 0 0 0 0 1.1678 2.8695 -0.9811 H 0 0 0 0 0 0 -1.0661 1.7425 -1.0497 H 0 0 0 0 0 0 -0.5134 1.9353 0.5917 H 0 0 0 0 0 0 -0.3657 -0.6661 -1.0876 H 0 0 0 0 0 0 -2.6131 -2.5189 2.1750 H 0 0 0 0 0 0 -2.2405 -5.0649 1.9431 H 0 0 0 0 0 0 -0.0385 -5.6216 0.5513 H 0 0 0 0 0 0 -0.6541 0.9308 2.2018 H 0 0 0 0 0 0 -0.5886 -1.7025 3.4099 H 0 0 0 0 0 0 0.5410 -2.8110 5.2105 H 0 0 0 0 0 0 0.5177 -3.1464 7.9414 H 0 0 0 0 0 0 -1.8317 1.3592 7.1030 H 0 0 0 0 0 0 -1.0212 1.0382 8.6370 H 0 0 0 0 0 0 -0.1542 1.8495 7.3318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03852854 > 1.60155 > 8.19697e-05 > 1 > ZINC03852854-1884 $$$$ ZINC03852898 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.9664 2.2376 -0.2001 C 0 0 0 0 0 0 1.4729 1.1056 -0.8768 C 0 0 0 0 0 0 0.1639 0.6503 -0.6277 C 0 0 0 0 0 0 -0.6565 1.3242 0.3030 C 0 0 0 0 0 0 -0.1598 2.4623 0.9749 C 0 0 0 0 0 0 1.1495 2.9162 0.7245 C 0 0 0 0 0 0 -2.0678 0.8210 0.5868 C 0 0 0 0 0 0 -2.1288 -0.2127 1.7208 C 0 0 0 0 0 0 -3.2083 -0.7145 2.0344 O 0 0 0 0 0 0 -0.9911 -0.5435 2.3469 N 0 0 0 0 0 0 -0.9903 -1.4716 3.3800 N 0 0 0 0 0 0 0.1780 -2.0116 3.8823 C 0 0 0 0 0 0 0.2423 -2.9787 4.8110 C 0 0 0 0 0 0 1.5004 -3.5704 5.4052 C 0 0 0 0 0 0 0.9131 -4.5745 6.4195 C 0 0 2 0 0 0 1.6162 -4.8806 7.1950 H 0 0 0 0 0 0 0.2735 -5.7529 5.6569 C 0 0 0 0 0 0 -0.9882 -5.1146 5.0344 C 0 0 0 0 0 0 -0.9122 -3.6561 5.5221 C 0 0 1 0 0 0 -1.8555 -3.1109 5.4758 H 0 0 0 0 0 0 -0.3304 -3.8369 6.9209 C 0 0 0 0 0 0 2.9703 2.5878 -0.3933 H 0 0 0 0 0 0 2.0986 0.5874 -1.5893 H 0 0 0 0 0 0 -0.2053 -0.2202 -1.1521 H 0 0 0 0 0 0 -0.7786 2.9903 1.6871 H 0 0 0 0 0 0 1.5272 3.7873 1.2406 H 0 0 0 0 0 0 -2.7137 1.6604 0.8458 H 0 0 0 0 0 0 -2.4872 0.3738 -0.3149 H 0 0 0 0 0 0 -0.1033 -0.1293 2.0947 H 0 0 0 0 0 0 -1.8995 -1.8556 3.6193 H 0 0 0 0 0 0 1.0810 -1.5847 3.4685 H 0 0 0 0 0 0 2.1261 -4.0451 4.6485 H 0 0 0 0 0 0 2.0782 -2.7905 5.9025 H 0 0 0 0 0 0 0.9431 -6.1714 4.9043 H 0 0 0 0 0 0 -0.0014 -6.5564 6.3417 H 0 0 0 0 0 0 -0.9931 -5.1809 3.9454 H 0 0 0 0 0 0 -1.8907 -5.6036 5.4036 H 0 0 0 0 0 0 -0.9593 -4.4398 7.5787 H 0 0 0 0 0 0 -0.1001 -2.8919 7.4169 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03852898 > 15_R_14_21_17_16 > 19_S_13_21_18_20 > 54.4147 > 0.000123734 > 1 > 15_R_14_21_17_16 > 19_S_13_21_18_20 > 15_R_14_21_17_16 > 19_S_13_21_18_20 > ZINC03852898-1885 $$$$ ZINC03852923 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.0683 0.3301 -0.0236 C 0 0 0 0 0 0 -1.1775 1.1572 1.1245 O 0 0 0 0 0 0 -0.4675 0.8112 2.2558 C 0 0 0 0 0 0 0.3821 -0.3202 2.3318 C 0 0 0 0 0 0 1.0790 -0.6121 3.5177 C 0 0 0 0 0 0 0.9482 0.2233 4.6434 C 0 0 0 0 0 0 0.0923 1.3393 4.5777 C 0 0 0 0 0 0 -0.6153 1.6460 3.3879 C 0 0 0 0 0 0 -1.4587 2.7308 3.2596 O 0 0 0 0 0 0 -1.6368 3.5867 4.3776 C 0 0 0 0 0 0 1.6559 -0.0769 5.8930 C 0 0 0 0 0 0 2.9783 -0.2940 6.0548 C 0 0 0 0 0 0 4.1140 -0.1771 5.1342 C 0 0 0 0 0 0 4.2251 0.2558 3.7983 C 0 0 0 0 0 0 5.5055 0.2535 3.1987 C 0 0 0 0 0 0 6.6464 -0.1615 3.9287 C 0 0 0 0 0 0 6.5272 -0.5708 5.2754 C 0 0 0 0 0 0 5.2427 -0.5599 5.8440 C 0 0 0 0 0 0 4.8630 -0.8763 7.1495 N 0 0 0 0 0 0 3.5461 -0.7151 7.3344 C 0 0 0 0 0 0 2.9679 -0.9038 8.4016 O 0 0 0 0 0 0 -1.4151 -0.6837 0.1807 H 0 0 0 0 0 0 -0.0431 0.2960 -0.3944 H 0 0 0 0 0 0 -1.6924 0.7371 -0.8190 H 0 0 0 0 0 0 0.5155 -0.9843 1.4925 H 0 0 0 0 0 0 1.7180 -1.4826 3.5617 H 0 0 0 0 0 0 -0.0011 1.9561 5.4578 H 0 0 0 0 0 0 -2.3297 4.3848 4.1112 H 0 0 0 0 0 0 -2.0632 3.0506 5.2265 H 0 0 0 0 0 0 -0.6972 4.0529 4.6768 H 0 0 0 0 0 0 1.0145 -0.2283 6.7512 H 0 0 0 0 0 0 3.3673 0.5986 3.2410 H 0 0 0 0 0 0 5.6146 0.5799 2.1742 H 0 0 0 0 0 0 7.6176 -0.1530 3.4550 H 0 0 0 0 0 0 7.3951 -0.8720 5.8437 H 0 0 0 0 0 0 5.5055 -1.1636 7.8694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03852923 > 29.6648 > 8.3274e-05 > 1 > ZINC03852923-1886 $$$$ ZINC03853328 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.8050 -1.7176 0.2379 C 0 0 0 0 0 0 7.4982 -2.4843 0.2523 C 0 0 0 0 0 0 7.5028 -3.8895 0.3356 C 0 0 0 0 0 0 6.2867 -4.5957 0.3514 C 0 0 0 0 0 0 5.0580 -3.9058 0.2856 C 0 0 0 0 0 0 5.0427 -2.4915 0.2036 C 0 0 0 0 0 0 6.2726 -1.7904 0.1886 C 0 0 0 0 0 0 3.8449 -1.8693 0.1437 N 0 0 0 0 0 0 3.5491 -0.5092 0.0566 C 0 0 0 0 0 0 2.3217 0.0711 0.0015 C 0 0 0 0 0 0 2.2231 1.5303 -0.0886 C 0 0 0 0 0 0 3.1861 2.2963 -0.1197 O 0 0 0 0 0 0 0.9936 2.0464 -0.1394 N 0 0 0 0 0 0 -0.1885 1.3945 -0.1187 C 0 0 0 0 0 0 -1.5702 2.3312 -0.1974 S 0 0 0 0 0 0 -0.1150 0.0214 -0.0345 N 0 0 0 0 0 0 1.0545 -0.6881 0.0270 C 0 0 0 0 0 0 1.0441 -1.9238 0.1012 O 0 0 0 0 0 0 -1.3901 -0.7401 -0.0086 C 0 0 0 0 0 0 3.7621 -4.7013 0.3048 C 0 0 0 0 0 0 9.0442 -1.3636 1.2409 H 0 0 0 0 0 0 9.6259 -2.3457 -0.1094 H 0 0 0 0 0 0 8.7396 -0.8544 -0.4252 H 0 0 0 0 0 0 8.4361 -4.4318 0.3882 H 0 0 0 0 0 0 6.3040 -5.6738 0.4150 H 0 0 0 0 0 0 6.3038 -0.7147 0.1293 H 0 0 0 0 0 0 3.0448 -2.4953 0.1669 H 0 0 0 0 0 0 4.4233 0.1230 0.0319 H 0 0 0 0 0 0 0.9426 3.0513 -0.2012 H 0 0 0 0 0 0 -1.9977 -0.4461 0.8489 H 0 0 0 0 0 0 -1.9694 -0.5531 -0.9145 H 0 0 0 0 0 0 -1.2946 -1.8243 0.0588 H 0 0 0 0 0 0 3.1885 -4.5168 -0.6041 H 0 0 0 0 0 0 3.9512 -5.7729 0.3696 H 0 0 0 0 0 0 3.1530 -4.4161 1.1633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03853328 > 6.17109 > 8.66905e-05 > 1 > ZINC03853328-1887 $$$$ ZINC03853398 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.4291 0.8770 1.6687 C 0 0 0 0 0 0 -5.0186 1.1769 0.2144 C 0 0 0 0 0 0 -3.7585 1.9707 0.1329 N 0 0 0 0 0 0 -2.5871 1.2589 0.0920 C 0 0 0 0 0 0 -2.5956 0.0221 0.1515 O 0 0 0 0 0 0 -1.3224 2.0129 -0.0217 C 0 0 0 0 0 0 -0.0980 1.4271 -0.0889 C 0 0 0 0 0 0 0.2025 0.0649 -0.0639 N 0 0 0 0 0 0 1.4026 -0.5458 -0.1644 C 0 0 0 0 0 0 2.6200 0.1524 -0.3465 C 0 0 0 0 0 0 3.8372 -0.5498 -0.4445 C 0 0 0 0 0 0 3.8553 -1.9560 -0.3613 C 0 0 0 0 0 0 2.6463 -2.6566 -0.1834 C 0 0 0 0 0 0 1.4300 -1.9537 -0.0857 C 0 0 0 0 0 0 5.1648 -2.7095 -0.4698 C 0 0 0 0 0 0 -1.4199 3.4737 -0.0608 C 0 0 0 0 0 0 -0.4588 4.2369 -0.1558 O 0 0 0 0 0 0 -2.6453 3.9950 0.0162 N 0 0 0 0 0 0 -3.8269 3.3491 0.1173 C 0 0 0 0 0 0 -5.1887 4.3130 0.2131 S 0 0 0 0 0 0 -6.3478 0.2903 1.6953 H 0 0 0 0 0 0 -4.6615 0.3045 2.1907 H 0 0 0 0 0 0 -5.6105 1.7917 2.2340 H 0 0 0 0 0 0 -5.8474 1.6539 -0.3089 H 0 0 0 0 0 0 -4.9295 0.2319 -0.3253 H 0 0 0 0 0 0 0.7737 2.0589 -0.1660 H 0 0 0 0 0 0 -0.5946 -0.5595 0.0336 H 0 0 0 0 0 0 2.6527 1.2274 -0.4176 H 0 0 0 0 0 0 4.7567 -0.0005 -0.5850 H 0 0 0 0 0 0 2.6444 -3.7351 -0.1215 H 0 0 0 0 0 0 0.5144 -2.5102 0.0513 H 0 0 0 0 0 0 5.3748 -2.9504 -1.5121 H 0 0 0 0 0 0 5.9908 -2.1129 -0.0815 H 0 0 0 0 0 0 5.1276 -3.6399 0.0975 H 0 0 0 0 0 0 -2.6942 5.0017 -0.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC03853398 > 16.1224 > 9.06827e-05 > 1 > ZINC03853398-1888 $$$$ ZINC03853405 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9912 0.9953 -0.0741 C 0 0 0 0 0 0 3.6671 1.7405 -0.0601 C 0 0 0 0 0 0 3.6931 3.1493 -0.0187 C 0 0 0 0 0 0 2.4952 3.8820 -0.0043 C 0 0 0 0 0 0 1.2600 3.2125 -0.0313 C 0 0 0 0 0 0 1.2099 1.7998 -0.0730 C 0 0 0 0 0 0 2.4212 1.0582 -0.0875 C 0 0 0 0 0 0 2.3584 -0.4676 -0.1326 C 0 0 0 0 0 0 0.0426 1.1187 -0.0999 N 0 0 0 0 0 0 -1.2700 1.5903 -0.0939 C 0 0 0 0 0 0 -2.4142 0.8578 -0.1222 C 0 0 0 0 0 0 -3.7067 1.5480 -0.1096 C 0 0 0 0 0 0 -3.8472 2.7703 -0.0746 O 0 0 0 0 0 0 -4.7973 0.7796 -0.1386 N 0 0 0 0 0 0 -4.8700 -0.5680 -0.1786 C 0 0 0 0 0 0 -6.3988 -1.2423 -0.2074 S 0 0 0 0 0 0 -3.6641 -1.2337 -0.1909 N 0 0 0 0 0 0 -2.4409 -0.6188 -0.1656 C 0 0 0 0 0 0 -1.3962 -1.2829 -0.1789 O 0 0 0 0 0 0 -3.6929 -2.7183 -0.2346 C 0 0 0 0 0 0 5.0822 0.3934 -0.9787 H 0 0 0 0 0 0 5.8373 1.6825 -0.0490 H 0 0 0 0 0 0 5.0717 0.3414 0.7946 H 0 0 0 0 0 0 4.6346 3.6794 0.0024 H 0 0 0 0 0 0 2.5221 4.9611 0.0274 H 0 0 0 0 0 0 0.3658 3.8136 -0.0190 H 0 0 0 0 0 0 1.8297 -0.7936 -1.0290 H 0 0 0 0 0 0 3.3327 -0.9506 -0.1410 H 0 0 0 0 0 0 1.8192 -0.8453 0.7368 H 0 0 0 0 0 0 0.1483 0.1085 -0.1289 H 0 0 0 0 0 0 -1.3440 2.6664 -0.0628 H 0 0 0 0 0 0 -5.6784 1.2693 -0.1295 H 0 0 0 0 0 0 -4.2068 -3.0677 -1.1317 H 0 0 0 0 0 0 -2.7208 -3.2122 -0.2433 H 0 0 0 0 0 0 -4.2173 -3.1195 0.6344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03853405 > 6.16581 > 8.31877e-05 > 1 > ZINC03853405-1889 $$$$ ZINC03853430 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0452 2.2992 -2.8503 C 0 0 0 0 0 0 -1.2771 2.6664 -2.2837 C 0 0 0 0 0 0 -1.3014 3.3867 -1.0752 C 0 0 0 0 0 0 -0.1036 3.7529 -0.4173 C 0 0 0 0 0 0 1.1442 3.3641 -0.9848 C 0 0 0 0 0 0 1.1543 2.6487 -2.2043 C 0 0 0 0 0 0 2.4398 3.6989 -0.3590 C 0 0 0 0 0 0 3.4115 2.8672 0.0775 C 0 0 0 0 0 0 3.3196 1.4145 0.0789 C 0 0 0 0 0 0 2.2985 0.7491 -0.0736 O 0 0 0 0 0 0 4.5146 0.8521 0.3038 N 0 0 0 0 0 0 4.7704 -0.5837 0.3806 C 0 0 0 0 0 0 4.5916 -1.0664 1.8370 C 0 0 0 0 0 0 4.5160 -2.5972 1.9616 C 0 0 0 0 0 0 5.8666 -3.3204 2.1072 C 0 0 0 0 0 0 7.0194 -2.8038 1.2288 C 0 0 0 0 0 0 6.6136 -2.3312 -0.1768 C 0 0 0 0 0 0 6.1685 -0.8587 -0.2055 C 0 0 0 0 0 0 -0.2024 4.5099 0.8486 N 0 3 0 0 0 0 -1.1298 4.2342 1.6038 O 0 0 0 0 0 0 0.6041 5.4084 1.0697 O 0 5 0 0 0 0 -0.0177 1.7408 -3.7750 H 0 0 0 0 0 0 -2.2017 2.3931 -2.7718 H 0 0 0 0 0 0 -2.2516 3.6655 -0.6428 H 0 0 0 0 0 0 2.0948 2.3485 -2.6430 H 0 0 0 0 0 0 2.6368 4.7579 -0.2745 H 0 0 0 0 0 0 4.3047 3.3286 0.4721 H 0 0 0 0 0 0 5.3030 1.4649 0.4296 H 0 0 0 0 0 0 4.0399 -1.0984 -0.2482 H 0 0 0 0 0 0 5.3660 -0.6611 2.4893 H 0 0 0 0 0 0 3.6476 -0.6678 2.2129 H 0 0 0 0 0 0 3.9697 -3.0038 1.1094 H 0 0 0 0 0 0 3.9077 -2.8493 2.8312 H 0 0 0 0 0 0 5.7054 -4.3788 1.8974 H 0 0 0 0 0 0 6.1862 -3.2785 3.1494 H 0 0 0 0 0 0 7.7550 -3.6042 1.1369 H 0 0 0 0 0 0 7.5409 -1.9981 1.7473 H 0 0 0 0 0 0 5.8533 -2.9833 -0.6090 H 0 0 0 0 0 0 7.4854 -2.4242 -0.8257 H 0 0 0 0 0 0 6.1717 -0.5275 -1.2452 H 0 0 0 0 0 0 6.9166 -0.2470 0.3005 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 19 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 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 12 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 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 > ZINC03853430 > 28.1039 > 6.61154e-05 > 1 > ZINC03853430-1890 $$$$ ZINC03853446 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.1446 -1.2185 -0.3251 C 0 0 0 0 0 0 0.0308 -0.2637 -0.3008 C 0 0 0 0 0 0 1.0034 -0.3617 0.7142 C 0 0 0 0 0 0 2.0922 0.5312 0.7382 C 0 0 0 0 0 0 2.2161 1.5370 -0.2422 C 0 0 0 0 0 0 1.2460 1.6220 -1.2647 C 0 0 0 0 0 0 0.1554 0.7315 -1.2908 C 0 0 0 0 0 0 3.3848 2.4314 -0.2013 C 0 0 0 0 0 0 3.4512 3.7896 -0.2251 C 0 0 0 0 0 0 2.2798 4.6725 -0.1698 C 0 0 0 0 0 0 1.1102 4.3136 -0.0618 O 0 0 0 0 0 0 2.5175 5.9835 -0.2346 N 0 0 0 0 0 0 3.7041 6.6210 -0.3186 C 0 0 0 0 0 0 3.6455 8.2905 -0.3716 S 0 0 0 0 0 0 4.8181 5.8086 -0.3388 N 0 0 0 0 0 0 4.7725 4.4402 -0.2672 C 0 0 0 0 0 0 5.8113 3.7704 -0.2512 O 0 0 0 0 0 0 6.1720 6.4257 -0.4154 C 0 0 0 0 0 0 6.7224 6.7585 0.9619 C 0 0 0 0 0 0 7.8103 6.1854 1.4971 C 0 0 0 0 0 0 -1.9795 -0.8002 0.2375 H 0 0 0 0 0 0 -1.4762 -1.4018 -1.3475 H 0 0 0 0 0 0 -0.8772 -2.1781 0.1183 H 0 0 0 0 0 0 0.9195 -1.1208 1.4784 H 0 0 0 0 0 0 2.8328 0.4426 1.5198 H 0 0 0 0 0 0 1.3293 2.3756 -2.0336 H 0 0 0 0 0 0 -0.5840 0.8179 -2.0737 H 0 0 0 0 0 0 4.3160 1.8820 -0.2280 H 0 0 0 0 0 0 1.7014 6.5746 -0.2031 H 0 0 0 0 0 0 6.8845 5.7838 -0.9377 H 0 0 0 0 0 0 6.1906 7.3290 -1.0255 H 0 0 0 0 0 0 6.1919 7.5130 1.5270 H 0 0 0 0 0 0 8.1618 6.4644 2.4797 H 0 0 0 0 0 0 8.3651 5.4274 0.9624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03853446 > -12.9631 > 0.000149683 > 1 > ZINC03853446-1891 $$$$ ZINC03853447 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.4469 -6.6628 -0.6458 C 0 0 0 0 0 0 -1.2892 -5.1667 -0.4709 C 0 0 0 0 0 0 -2.2647 -4.4272 0.2272 C 0 0 0 0 0 0 -2.1149 -3.0363 0.3899 C 0 0 0 0 0 0 -0.9879 -2.3705 -0.1344 C 0 0 0 0 0 0 -0.0225 -3.1138 -0.8484 C 0 0 0 0 0 0 -0.1686 -4.5048 -1.0113 C 0 0 0 0 0 0 -0.8830 -0.9108 0.0272 C 0 0 0 0 0 0 0.1369 -0.1458 0.5007 C 0 0 0 0 0 0 -0.0046 1.3091 0.4434 C 0 0 0 0 0 0 -1.0041 1.8984 0.0328 O 0 0 0 0 0 0 1.0402 2.0328 0.8453 N 0 0 0 0 0 0 2.2215 1.5994 1.3333 C 0 0 0 0 0 0 3.3457 2.7834 1.6910 S 0 0 0 0 0 0 2.3418 0.2326 1.4785 N 0 0 0 0 0 0 1.3772 -0.6706 1.1083 C 0 0 0 0 0 0 1.5610 -1.8766 1.2870 O 0 0 0 0 0 0 3.5945 -0.3292 2.0596 C 0 0 0 0 0 0 4.5851 -0.7396 0.9825 C 0 0 0 0 0 0 5.8054 -0.2036 0.8342 C 0 0 0 0 0 0 -1.9791 -6.8792 -1.5723 H 0 0 0 0 0 0 -0.4742 -7.1540 -0.6844 H 0 0 0 0 0 0 -2.0082 -7.0952 0.1829 H 0 0 0 0 0 0 -3.1315 -4.9221 0.6407 H 0 0 0 0 0 0 -2.8712 -2.4814 0.9257 H 0 0 0 0 0 0 0.8412 -2.6215 -1.2698 H 0 0 0 0 0 0 0.5846 -5.0595 -1.5519 H 0 0 0 0 0 0 -1.7447 -0.3975 -0.3778 H 0 0 0 0 0 0 0.9383 3.0327 0.7664 H 0 0 0 0 0 0 4.0787 0.3372 2.7733 H 0 0 0 0 0 0 3.3918 -1.2087 2.6742 H 0 0 0 0 0 0 4.2660 -1.5225 0.3076 H 0 0 0 0 0 0 6.1576 0.5801 1.4902 H 0 0 0 0 0 0 6.4711 -0.5393 0.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03853447 > -12.4829 > 0.000147185 > 1 > ZINC03853447-1892 $$$$ ZINC03853524 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4682 -2.6382 -3.0365 C 0 0 0 0 0 0 -4.6091 -2.0562 -2.0866 C 0 0 0 0 0 0 -3.3921 -2.6826 -1.7467 C 0 0 0 0 0 0 -3.0331 -3.8910 -2.3921 C 0 0 0 0 0 0 -3.8876 -4.4846 -3.3502 C 0 0 0 0 0 0 -5.1107 -3.8472 -3.6624 C 0 0 0 0 0 0 -3.5073 -5.7453 -4.0193 N 0 3 0 0 0 0 -4.3115 -6.2512 -4.7963 O 0 0 0 0 0 0 -2.4050 -6.2254 -3.7771 O 0 5 0 0 0 0 -2.5654 -2.0307 -0.7918 N 0 0 0 0 0 0 -1.5984 -2.5523 -0.0184 C 0 0 0 0 0 0 -1.3295 -3.7493 0.0431 O 0 0 0 0 0 0 -0.9211 -1.5495 0.8508 C 0 0 1 0 0 0 -1.3405 -1.4335 1.8482 H 0 0 0 0 0 0 0.5945 -1.5013 0.7693 C 0 0 2 0 0 0 1.0658 -1.3656 1.7415 H 0 0 0 0 0 0 -0.2160 -0.3622 0.2142 C 0 0 2 0 0 0 -0.3109 -0.2772 -0.8674 H 0 0 0 0 0 0 0.0277 0.9523 0.8427 C 0 0 0 0 0 0 1.2285 1.5423 0.9980 C 0 0 0 0 0 0 2.6121 1.0396 0.5790 C 0 0 0 0 0 0 2.7241 0.1030 -0.6542 C 0 0 0 0 0 0 2.8468 -1.4106 -0.3461 C 0 0 0 0 0 0 1.5155 -2.1724 -0.2234 C 0 0 0 0 0 0 -6.4034 -2.1578 -3.2861 H 0 0 0 0 0 0 -4.9006 -1.1287 -1.6148 H 0 0 0 0 0 0 -2.0951 -4.3775 -2.1673 H 0 0 0 0 0 0 -5.7778 -4.2856 -4.3913 H 0 0 0 0 0 0 -2.7410 -1.0496 -0.6466 H 0 0 0 0 0 0 -0.8482 1.4703 1.2060 H 0 0 0 0 0 0 1.2441 2.4953 1.5080 H 0 0 0 0 0 0 3.1106 0.6063 1.4466 H 0 0 0 0 0 0 3.1798 1.9414 0.3456 H 0 0 0 0 0 0 3.6494 0.3795 -1.1618 H 0 0 0 0 0 0 1.9447 0.3048 -1.3891 H 0 0 0 0 0 0 3.4408 -1.5562 0.5569 H 0 0 0 0 0 0 3.4197 -1.8823 -1.1456 H 0 0 0 0 0 0 1.6955 -3.1987 0.0996 H 0 0 0 0 0 0 1.0315 -2.2356 -1.1989 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 10 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 6 28 1 0 0 0 7 8 2 0 0 0 7 9 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 1 0 0 0 13 17 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 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 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03853524 > 13_S_11_17_15_14 > 15_S_13_17_24_16 > 17_S_13_15_19_18 > 32.8658 > 0.000118432 > 1 > 13_S_11_17_15_14 > 15_S_13_17_24_16 > 17_S_13_15_19_18 > 13_S_11_17_15_14 > 15_S_13_17_24_16 > 17_S_13_15_19_18 > ZINC03853524-1893 $$$$ ZINC03853525 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.1863 0.6512 1.2661 C 0 0 0 0 0 0 2.2873 0.6225 0.0189 C 0 0 0 0 0 0 1.2807 1.7403 0.0663 C 0 0 0 0 0 0 1.5188 3.1259 0.0109 C 0 0 0 0 0 0 0.4086 3.9956 0.0779 C 0 0 0 0 0 0 -0.9020 3.4753 0.1977 C 0 0 0 0 0 0 -1.1198 2.0802 0.2543 C 0 0 0 0 0 0 -0.0029 1.2229 0.1872 C 0 0 0 0 0 0 0.0410 -0.1209 0.2279 N 0 0 0 0 0 0 1.3487 -0.5894 0.0424 C 0 0 0 0 0 0 1.7914 -1.8559 -0.1173 C 0 0 0 0 0 0 0.9925 -3.1435 -0.2425 C 0 0 2 0 0 0 -0.0328 -2.9262 -0.5298 H 0 0 0 0 0 0 1.0245 -3.9990 1.0397 C 0 0 0 0 0 0 1.4776 -5.3592 0.5315 C 0 0 0 0 0 0 1.5952 -6.3507 1.2432 O 0 0 0 0 0 0 1.7290 -5.3137 -0.7680 N 0 0 0 0 0 0 1.5069 -4.1194 -1.2971 C 0 0 0 0 0 0 1.6965 -3.8243 -2.4725 O 0 0 0 0 0 0 -1.1170 -0.9150 0.6202 C 0 0 0 0 0 0 3.1149 0.6808 -1.2778 C 0 0 0 0 0 0 3.8872 -0.1834 1.2712 H 0 0 0 0 0 0 3.7680 1.5719 1.3140 H 0 0 0 0 0 0 2.5920 0.5889 2.1786 H 0 0 0 0 0 0 2.5233 3.5114 -0.0804 H 0 0 0 0 0 0 0.5613 5.0645 0.0359 H 0 0 0 0 0 0 -1.7440 4.1501 0.2445 H 0 0 0 0 0 0 -2.1233 1.6931 0.3375 H 0 0 0 0 0 0 2.8563 -1.9934 -0.2391 H 0 0 0 0 0 0 1.7350 -3.6263 1.7783 H 0 0 0 0 0 0 0.0430 -4.0764 1.5073 H 0 0 0 0 0 0 2.0600 -6.1009 -1.2979 H 0 0 0 0 0 0 -1.8266 -0.3316 1.2062 H 0 0 0 0 0 0 -1.6358 -1.2948 -0.2602 H 0 0 0 0 0 0 -0.8183 -1.7531 1.2482 H 0 0 0 0 0 0 2.4692 0.6268 -2.1553 H 0 0 0 0 0 0 3.6834 1.6083 -1.3445 H 0 0 0 0 0 0 3.8260 -0.1424 -1.3415 H 0 0 0 0 0 0 1 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 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 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 1 0 0 0 12 18 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 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 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 END > ZINC03853525 > 12_S_18_11_14_13 > -10.2271 > 7.84144e-05 > 1 > 12_S_18_11_14_13 > 12_S_18_11_14_13 > ZINC03853525-1894 $$$$ ZINC03853575 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6214 2.8066 10.1503 C 0 0 0 0 0 0 -1.3880 2.5188 10.7636 C 0 0 0 0 0 0 -0.3115 2.0468 9.9873 C 0 0 0 0 0 0 -0.4405 1.8564 8.5986 C 0 0 0 0 0 0 -1.6908 2.1496 7.9936 C 0 0 0 0 0 0 -2.7747 2.6219 8.7634 C 0 0 0 0 0 0 -1.8340 1.9604 6.6059 C 0 0 0 0 0 0 -0.7241 1.5010 5.8643 C 0 0 0 0 0 0 0.4679 1.2295 6.5615 C 0 0 0 0 0 0 0.6098 1.3966 7.8885 N 0 0 0 0 0 0 -0.7826 1.2313 4.4694 N 0 0 0 0 0 0 -1.2622 2.0190 3.4714 C 0 0 0 0 0 0 -1.8341 3.5827 3.6297 S 0 0 0 0 0 0 -1.1762 1.3272 2.3071 N 0 0 0 0 0 0 -1.5628 1.8223 0.9829 C 0 0 0 0 0 0 -0.7658 1.0910 -0.1167 C 0 0 0 0 0 0 -1.7843 0.3163 -0.9625 C 0 0 0 0 0 0 -3.0343 0.2094 -0.0928 C 0 0 0 0 0 0 -3.0420 1.5152 0.6981 C 0 0 0 0 0 0 -3.4490 3.1720 10.7439 H 0 0 0 0 0 0 -1.2662 2.6609 11.8281 H 0 0 0 0 0 0 0.6360 1.8259 10.4533 H 0 0 0 0 0 0 -3.7211 2.8484 8.2940 H 0 0 0 0 0 0 -2.7777 2.1658 6.1227 H 0 0 0 0 0 0 1.3389 0.8593 6.0404 H 0 0 0 0 0 0 -0.3038 0.3923 4.1843 H 0 0 0 0 0 0 -0.8516 0.3754 2.3364 H 0 0 0 0 0 0 -1.3778 2.8954 0.9081 H 0 0 0 0 0 0 -0.0280 0.4075 0.3059 H 0 0 0 0 0 0 -0.2141 1.7995 -0.7365 H 0 0 0 0 0 0 -2.0180 0.8869 -1.8628 H 0 0 0 0 0 0 -1.4118 -0.6580 -1.2810 H 0 0 0 0 0 0 -3.9436 0.0679 -0.6782 H 0 0 0 0 0 0 -2.9428 -0.6360 0.5905 H 0 0 0 0 0 0 -3.4574 2.3105 0.0771 H 0 0 0 0 0 0 -3.6581 1.4616 1.5971 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03853575 > -6.95658 > 8.62103e-05 > 1 > ZINC03853575-1895 $$$$ ZINC03853619 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.0214 2.1831 -0.0018 C 0 0 0 0 0 0 2.2639 1.5762 0.2546 C 0 0 0 0 0 0 2.4061 0.1773 0.1690 C 0 0 0 0 0 0 1.2865 -0.6372 -0.1579 C 0 0 0 0 0 0 0.0484 -0.0085 -0.4344 C 0 0 0 0 0 0 -0.0835 1.3893 -0.3525 C 0 0 0 0 0 0 -1.8665 2.2516 -0.7396 Br 0 0 0 0 0 0 1.4018 -2.1361 -0.2518 C 0 0 0 0 0 0 2.4711 -2.6791 -0.5408 O 0 0 0 0 0 0 0.3087 -2.8409 0.0710 N 0 0 0 0 0 0 0.3300 -4.2305 0.0467 N 0 0 0 0 0 0 -0.8234 -4.9877 0.1361 C 0 0 0 0 0 0 -0.8915 -6.3265 0.0232 C 0 0 0 0 0 0 -2.2088 -7.0728 0.1419 C 0 0 0 0 0 0 -2.4948 -7.9178 -1.1121 C 0 0 0 0 0 0 -1.2656 -8.6713 -1.5833 C 0 0 0 0 0 0 -0.0177 -8.3598 -1.1929 C 0 0 0 0 0 0 0.3212 -7.2118 -0.2542 C 0 0 0 0 0 0 3.6445 -0.3468 0.4073 O 0 0 0 0 0 0 0.9174 3.2561 0.0609 H 0 0 0 0 0 0 3.1173 2.1874 0.5115 H 0 0 0 0 0 0 -0.8171 -0.5861 -0.7226 H 0 0 0 0 0 0 -0.5496 -2.4085 0.3766 H 0 0 0 0 0 0 1.2202 -4.6530 -0.1992 H 0 0 0 0 0 0 -1.7159 -4.4087 0.3288 H 0 0 0 0 0 0 -2.1428 -7.7247 1.0140 H 0 0 0 0 0 0 -3.0335 -6.3844 0.3305 H 0 0 0 0 0 0 -3.2962 -8.6278 -0.9053 H 0 0 0 0 0 0 -2.8365 -7.2807 -1.9287 H 0 0 0 0 0 0 -1.4270 -9.4867 -2.2741 H 0 0 0 0 0 0 0.8150 -8.9445 -1.5571 H 0 0 0 0 0 0 1.1384 -6.6360 -0.6876 H 0 0 0 0 0 0 0.6796 -7.6293 0.6871 H 0 0 0 0 0 0 3.6985 -1.2638 0.1527 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03853619 > 10.3906 > 7.67526e-05 > 1 > ZINC03853619-1896 $$$$ ZINC03853624 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5190 4.0549 0.4497 C 0 0 0 0 0 0 -1.3470 3.2755 0.5052 C 0 0 0 0 0 0 -1.3744 1.8982 0.1726 C 0 0 0 0 0 0 -2.6189 1.3077 -0.1841 C 0 0 0 0 0 0 -3.7854 2.0965 -0.2432 C 0 0 0 0 0 0 -3.7381 3.4669 0.0697 C 0 0 0 0 0 0 -5.1712 4.4242 -0.0012 Cl 0 0 0 0 0 0 -2.7361 -0.0230 -0.4770 O 0 0 0 0 0 0 -0.1066 1.0840 0.2382 C 0 0 0 0 0 0 -0.1323 -0.1248 0.4838 O 0 0 0 0 0 0 1.0302 1.7266 -0.0620 N 0 0 0 0 0 0 2.2459 1.0526 -0.0631 N 0 0 0 0 0 0 3.4569 1.7136 -0.1546 C 0 0 0 0 0 0 4.6704 1.1388 -0.0742 C 0 0 0 0 0 0 5.9488 1.9500 -0.1920 C 0 0 0 0 0 0 6.8477 1.7716 1.0443 C 0 0 0 0 0 0 6.9379 0.3209 1.4779 C 0 0 0 0 0 0 6.0676 -0.6218 1.0771 C 0 0 0 0 0 0 4.8815 -0.3547 0.1628 C 0 0 0 0 0 0 -2.4876 5.1050 0.7026 H 0 0 0 0 0 0 -0.4286 3.7505 0.8175 H 0 0 0 0 0 0 -4.7259 1.6447 -0.5232 H 0 0 0 0 0 0 -1.9536 -0.5112 -0.2360 H 0 0 0 0 0 0 1.0507 2.6972 -0.3346 H 0 0 0 0 0 0 2.1998 0.0605 0.1490 H 0 0 0 0 0 0 3.3655 2.7783 -0.3190 H 0 0 0 0 0 0 6.4787 1.6057 -1.0812 H 0 0 0 0 0 0 5.7293 3.0064 -0.3511 H 0 0 0 0 0 0 7.8489 2.1476 0.8315 H 0 0 0 0 0 0 6.4604 2.3530 1.8817 H 0 0 0 0 0 0 7.7432 0.0607 2.1501 H 0 0 0 0 0 0 6.1948 -1.6407 1.4139 H 0 0 0 0 0 0 3.9945 -0.8137 0.5986 H 0 0 0 0 0 0 5.0654 -0.8443 -0.7939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03853624 > 24.2731 > 9.86503e-05 > 1 > ZINC03853624-1897 $$$$ ZINC03853736 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.8327 2.4522 -1.7085 C 0 0 0 0 0 0 1.0575 1.5949 -0.4749 C 0 0 0 0 0 0 2.3525 1.1035 -0.2041 C 0 0 0 0 0 0 2.5892 0.3085 0.9325 C 0 0 0 0 0 0 1.5314 0.0049 1.8081 C 0 0 0 0 0 0 0.2387 0.4943 1.5435 C 0 0 0 0 0 0 -0.0136 1.2792 0.3967 C 0 0 0 0 0 0 -1.3621 1.8192 0.1479 C 0 0 0 0 0 0 -2.5422 1.1642 -0.0124 C 0 0 0 0 0 0 -2.6684 -0.2968 -0.0746 C 0 0 0 0 0 0 -1.7434 -1.1031 -0.0218 O 0 0 0 0 0 0 -3.9038 -0.7824 -0.2071 N 0 0 0 0 0 0 -5.0681 -0.1072 -0.3106 C 0 0 0 0 0 0 -6.4480 -1.0376 -0.4638 S 0 0 0 0 0 0 -4.9647 1.2681 -0.2816 N 0 0 0 0 0 0 -3.7788 1.9465 -0.1760 C 0 0 0 0 0 0 -3.7517 3.1819 -0.2126 O 0 0 0 0 0 0 -6.1974 2.0967 -0.3980 C 0 0 0 0 0 0 -6.4819 2.4934 -1.8374 C 0 0 0 0 0 0 -7.5868 2.1450 -2.5129 C 0 0 0 0 0 0 0.5277 3.4589 -1.4220 H 0 0 0 0 0 0 1.7391 2.5336 -2.3086 H 0 0 0 0 0 0 0.0542 2.0192 -2.3370 H 0 0 0 0 0 0 3.1737 1.3336 -0.8673 H 0 0 0 0 0 0 3.5823 -0.0665 1.1333 H 0 0 0 0 0 0 1.7104 -0.6030 2.6828 H 0 0 0 0 0 0 -0.5635 0.2575 2.2264 H 0 0 0 0 0 0 -1.3816 2.9001 0.1682 H 0 0 0 0 0 0 -3.9739 -1.7876 -0.2423 H 0 0 0 0 0 0 -7.0774 1.6235 0.0378 H 0 0 0 0 0 0 -6.1182 3.0150 0.1875 H 0 0 0 0 0 0 -5.7341 3.1029 -2.3266 H 0 0 0 0 0 0 -7.7392 2.4610 -3.5347 H 0 0 0 0 0 0 -8.3553 1.5370 -2.0566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03853736 > -13.2582 > 7.71333e-05 > 1 > ZINC03853736-1898 $$$$ ZINC03853737 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.6494 1.7239 -1.6239 C 0 0 0 0 0 0 0.8174 2.0015 -0.3839 C 0 0 0 0 0 0 -0.2346 1.1220 -0.0496 C 0 0 0 0 0 0 -1.0224 1.3556 1.0926 C 0 0 0 0 0 0 -0.7587 2.4691 1.9100 C 0 0 0 0 0 0 0.2908 3.3476 1.5822 C 0 0 0 0 0 0 1.0784 3.1314 0.4297 C 0 0 0 0 0 0 2.2003 4.0346 0.1155 C 0 0 0 0 0 0 2.2108 5.3794 -0.0829 C 0 0 0 0 0 0 3.4990 6.0398 -0.2904 C 0 0 0 0 0 0 4.5835 5.4591 -0.3313 O 0 0 0 0 0 0 3.4815 7.3657 -0.4290 N 0 0 0 0 0 0 2.4168 8.1949 -0.4137 C 0 0 0 0 0 0 2.7470 9.8226 -0.6006 S 0 0 0 0 0 0 1.1882 7.5878 -0.2565 N 0 0 0 0 0 0 1.0060 6.2321 -0.1420 C 0 0 0 0 0 0 -0.1324 5.7605 -0.0944 O 0 0 0 0 0 0 -0.0427 8.4280 -0.2446 C 0 0 0 0 0 0 -0.5851 8.6625 -1.6454 C 0 0 0 0 0 0 -1.7664 8.2020 -2.0821 C 0 0 0 0 0 0 1.6380 2.5862 -2.2910 H 0 0 0 0 0 0 2.6826 1.5102 -1.3495 H 0 0 0 0 0 0 1.2649 0.8680 -2.1790 H 0 0 0 0 0 0 -0.4452 0.2621 -0.6687 H 0 0 0 0 0 0 -1.8284 0.6806 1.3415 H 0 0 0 0 0 0 -1.3612 2.6513 2.7877 H 0 0 0 0 0 0 0.4838 4.1975 2.2197 H 0 0 0 0 0 0 3.1522 3.5216 0.1253 H 0 0 0 0 0 0 4.3795 7.8055 -0.5575 H 0 0 0 0 0 0 -0.8295 7.9889 0.3727 H 0 0 0 0 0 0 0.1102 9.3942 0.2365 H 0 0 0 0 0 0 0.0336 9.2454 -2.3142 H 0 0 0 0 0 0 -2.4095 7.6142 -1.4423 H 0 0 0 0 0 0 -2.1072 8.4030 -3.0872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03853737 > -12.5779 > 9.36385e-05 > 1 > ZINC03853737-1899 $$$$ ZINC03853942 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.7124 -1.3742 -2.3574 C 0 0 0 0 0 0 3.9843 -0.2475 -1.3413 C 0 0 0 0 0 0 5.0266 0.7060 -1.9648 C 0 0 0 0 0 0 4.6041 -0.8483 -0.0642 C 0 0 0 0 0 0 2.6619 0.4572 -0.9887 C 0 0 0 0 0 0 1.6093 -0.2872 -0.4057 C 0 0 0 0 0 0 0.3864 0.3239 -0.0688 C 0 0 0 0 0 0 0.1908 1.6984 -0.2975 C 0 0 0 0 0 0 1.2254 2.4469 -0.8933 C 0 0 0 0 0 0 2.4488 1.8366 -1.2307 C 0 0 0 0 0 0 -1.0936 2.3179 0.0464 C 0 0 0 0 0 0 -1.2969 3.4253 0.7910 C 0 0 0 0 0 0 -0.3856 4.2602 1.5808 C 0 0 0 0 0 0 0.9868 4.1616 1.8821 C 0 0 0 0 0 0 1.5646 5.1567 2.7037 C 0 0 0 0 0 0 0.7784 6.2163 3.2196 C 0 0 0 0 0 0 -0.6023 6.2920 2.9311 C 0 0 0 0 0 0 -1.1480 5.2907 2.1107 C 0 0 0 0 0 0 -2.4741 5.1155 1.7115 N 0 0 0 0 0 0 -2.6221 4.0211 0.9531 C 0 0 0 0 0 0 -3.6955 3.6346 0.4975 O 0 0 0 0 0 0 3.2540 -0.9806 -3.2654 H 0 0 0 0 0 0 4.6332 -1.8808 -2.6479 H 0 0 0 0 0 0 3.0417 -2.1351 -1.9587 H 0 0 0 0 0 0 5.2879 1.5177 -1.2849 H 0 0 0 0 0 0 5.9522 0.1804 -2.2018 H 0 0 0 0 0 0 4.6649 1.1454 -2.8953 H 0 0 0 0 0 0 3.9574 -1.5957 0.3950 H 0 0 0 0 0 0 5.5564 -1.3362 -0.2741 H 0 0 0 0 0 0 4.7891 -0.0753 0.6827 H 0 0 0 0 0 0 1.7306 -1.3421 -0.2112 H 0 0 0 0 0 0 -0.4016 -0.2676 0.3745 H 0 0 0 0 0 0 1.0822 3.4992 -1.0931 H 0 0 0 0 0 0 3.2086 2.4563 -1.6799 H 0 0 0 0 0 0 -1.9529 1.8748 -0.4389 H 0 0 0 0 0 0 1.5891 3.3449 1.5154 H 0 0 0 0 0 0 2.6164 5.1025 2.9458 H 0 0 0 0 0 0 1.2364 6.9659 3.8488 H 0 0 0 0 0 0 -1.2118 7.0872 3.3349 H 0 0 0 0 0 0 -3.2297 5.7226 1.9834 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 M END > ZINC03853942 > 18.5417 > 5.47716e-05 > 1 > ZINC03853942-1900 $$$$ ZINC03853943 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.7751 3.1323 -2.2755 C 0 0 0 0 0 0 0.9209 1.7202 -1.7468 C 0 0 0 0 0 0 -0.2022 0.8543 -1.7301 C 0 0 0 0 0 0 -0.0831 -0.4715 -1.2581 C 0 0 0 0 0 0 1.1773 -0.8841 -0.7965 C 0 0 0 0 0 0 2.2792 -0.0426 -0.7821 C 0 0 0 0 0 0 2.1780 1.2729 -1.2744 C 0 0 0 0 0 0 3.3973 -0.8221 -0.2412 C 0 0 0 0 0 0 4.6830 -0.5012 0.0157 C 0 0 0 0 0 0 5.3005 0.8275 -0.0590 C 0 0 0 0 0 0 4.7543 1.9202 0.6409 C 0 0 0 0 0 0 5.3645 3.1851 0.5712 C 0 0 0 0 0 0 6.5412 3.3756 -0.1948 C 0 0 0 0 0 0 7.1040 2.2786 -0.8876 C 0 0 0 0 0 0 6.4792 1.0083 -0.8077 C 0 0 0 0 0 0 8.2523 2.5198 -1.6141 O 0 0 0 0 0 0 8.8490 1.4405 -2.3166 C 0 0 0 0 0 0 7.1886 4.5886 -0.3090 O 0 0 0 0 0 0 6.6657 5.7048 0.3942 C 0 0 0 0 0 0 2.8675 -2.1637 -0.0033 C 0 0 0 0 0 0 3.4597 -3.1561 0.4133 O 0 0 0 0 0 0 1.5666 -2.1379 -0.3220 N 0 0 0 0 0 0 0.4240 3.7959 -1.4851 H 0 0 0 0 0 0 1.7281 3.5129 -2.6447 H 0 0 0 0 0 0 0.0596 3.1671 -3.0976 H 0 0 0 0 0 0 -1.1586 1.2029 -2.0926 H 0 0 0 0 0 0 -0.9313 -1.1403 -1.2612 H 0 0 0 0 0 0 3.0372 1.9244 -1.3091 H 0 0 0 0 0 0 5.3240 -1.2773 0.4126 H 0 0 0 0 0 0 3.8600 1.7899 1.2337 H 0 0 0 0 0 0 4.9089 3.9950 1.1187 H 0 0 0 0 0 0 6.8850 0.1525 -1.3240 H 0 0 0 0 0 0 9.1574 0.6445 -1.6375 H 0 0 0 0 0 0 8.1742 1.0338 -3.0709 H 0 0 0 0 0 0 9.7409 1.7974 -2.8314 H 0 0 0 0 0 0 6.6591 5.5305 1.4710 H 0 0 0 0 0 0 7.2955 6.5741 0.2057 H 0 0 0 0 0 0 5.6570 5.9502 0.0593 H 0 0 0 0 0 0 0.9505 -2.9312 -0.2549 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 22 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 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 M END > ZINC03853943 > 28.184 > 0.000132943 > 1 > ZINC03853943-1901 $$$$ ZINC03853944 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.5343 -3.2599 2.3177 C 0 0 0 0 0 0 -0.5230 -2.1998 1.9333 C 0 0 0 0 0 0 0.8587 -2.4297 2.1555 C 0 0 0 0 0 0 1.8153 -1.4441 1.8265 C 0 0 0 0 0 0 1.3447 -0.2468 1.2635 C 0 0 0 0 0 0 -0.0002 -0.0147 1.0189 C 0 0 0 0 0 0 -0.9648 -0.9796 1.3680 C 0 0 0 0 0 0 -0.0973 1.3287 0.4388 C 0 0 0 0 0 0 -1.1487 2.0474 -0.0088 C 0 0 0 0 0 0 -2.5350 1.5950 -0.1684 C 0 0 0 0 0 0 -2.8421 0.4328 -0.9057 C 0 0 0 0 0 0 -4.1784 0.0170 -1.0641 C 0 0 0 0 0 0 -5.2345 0.7684 -0.4918 C 0 0 0 0 0 0 -4.9208 1.9364 0.2305 C 0 0 0 0 0 0 -3.5845 2.3516 0.3877 C 0 0 0 0 0 0 -6.5676 0.4369 -0.5938 O 0 0 0 0 0 0 -6.9141 -0.7241 -1.3341 C 0 0 0 0 0 0 1.2671 1.8535 0.4232 C 0 0 0 0 0 0 1.6570 2.9584 0.0540 O 0 0 0 0 0 0 2.0683 0.8878 0.8925 N 0 0 0 0 0 0 -1.8100 -3.1535 3.3672 H 0 0 0 0 0 0 -2.4394 -3.1739 1.7154 H 0 0 0 0 0 0 -1.1255 -4.2596 2.1685 H 0 0 0 0 0 0 1.1880 -3.3611 2.5935 H 0 0 0 0 0 0 2.8669 -1.6074 2.0111 H 0 0 0 0 0 0 -2.0180 -0.7928 1.2274 H 0 0 0 0 0 0 -0.9513 3.0413 -0.3880 H 0 0 0 0 0 0 -2.0471 -0.1465 -1.3531 H 0 0 0 0 0 0 -4.3655 -0.8809 -1.6320 H 0 0 0 0 0 0 -5.7172 2.5208 0.6674 H 0 0 0 0 0 0 -3.3676 3.2517 0.9445 H 0 0 0 0 0 0 -6.4796 -1.6222 -0.8932 H 0 0 0 0 0 0 -7.9972 -0.8449 -1.3273 H 0 0 0 0 0 0 -6.5983 -0.6421 -2.3750 H 0 0 0 0 0 0 3.0658 0.9777 0.9927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC03853944 > 21.6714 > 0.000100945 > 1 > ZINC03853944-1902 $$$$ ZINC03853945 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2167 7.4545 0.1299 C 0 0 0 0 0 0 2.7102 7.2299 0.0144 C 0 0 0 0 0 0 3.5856 8.3422 -0.0747 C 0 0 0 0 0 0 4.9824 8.1545 -0.1661 C 0 0 0 0 0 0 5.4590 6.8336 -0.1811 C 0 0 0 0 0 0 4.6156 5.7348 -0.1204 C 0 0 0 0 0 0 3.2234 5.9108 -0.0025 C 0 0 0 0 0 0 5.4712 4.5443 -0.1572 C 0 0 0 0 0 0 5.1860 3.2248 -0.1515 C 0 0 0 0 0 0 3.8626 2.5993 -0.2479 C 0 0 0 0 0 0 3.4774 1.6322 0.7015 C 0 0 0 0 0 0 2.2147 1.0137 0.6176 C 0 0 0 0 0 0 1.3249 1.3481 -0.4251 C 0 0 0 0 0 0 1.7176 2.3043 -1.3863 C 0 0 0 0 0 0 2.9804 2.9209 -1.3007 C 0 0 0 0 0 0 -0.0396 0.6781 -0.5093 C 0 0 0 0 0 0 -0.1812 -0.1498 -1.7952 C 0 0 0 0 0 0 -1.1770 1.6997 -0.3623 C 0 0 0 0 0 0 6.8447 5.0438 -0.1893 C 0 0 0 0 0 0 7.8923 4.4018 -0.1909 O 0 0 0 0 0 0 6.7790 6.3814 -0.2246 N 0 0 0 0 0 0 0.7794 7.5923 -0.8592 H 0 0 0 0 0 0 0.7278 6.6033 0.6050 H 0 0 0 0 0 0 1.0029 8.3408 0.7280 H 0 0 0 0 0 0 3.1863 9.3462 -0.0610 H 0 0 0 0 0 0 5.6542 8.9988 -0.2154 H 0 0 0 0 0 0 2.5596 5.0650 0.0887 H 0 0 0 0 0 0 6.0162 2.5317 -0.1739 H 0 0 0 0 0 0 4.1494 1.3669 1.5049 H 0 0 0 0 0 0 1.9358 0.2802 1.3599 H 0 0 0 0 0 0 1.0531 2.5673 -2.1960 H 0 0 0 0 0 0 3.2715 3.6472 -2.0460 H 0 0 0 0 0 0 -0.1208 -0.0154 0.3291 H 0 0 0 0 0 0 0.6075 -0.8999 -1.8632 H 0 0 0 0 0 0 -1.1367 -0.6741 -1.8222 H 0 0 0 0 0 0 -0.1215 0.4746 -2.6868 H 0 0 0 0 0 0 -1.1731 2.4282 -1.1732 H 0 0 0 0 0 0 -2.1499 1.2077 -0.3648 H 0 0 0 0 0 0 -1.0880 2.2479 0.5762 H 0 0 0 0 0 0 7.5818 6.9879 -0.2512 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 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 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 M END > ZINC03853945 > 17.7407 > 9.17094e-05 > 1 > ZINC03853945-1903 $$$$ ZINC03853947 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9523 3.2570 -2.3388 C 0 0 0 0 0 0 1.0740 1.8304 -1.8443 C 0 0 0 0 0 0 -0.0599 0.9788 -1.8620 C 0 0 0 0 0 0 0.0378 -0.3601 -1.4234 C 0 0 0 0 0 0 1.2876 -0.8000 -0.9582 C 0 0 0 0 0 0 2.3994 0.0270 -0.9081 C 0 0 0 0 0 0 2.3200 1.3551 -1.3696 C 0 0 0 0 0 0 3.5018 -0.7808 -0.3752 C 0 0 0 0 0 0 4.7888 -0.4848 -0.0945 C 0 0 0 0 0 0 5.4359 0.8348 -0.1186 C 0 0 0 0 0 0 4.8661 1.9169 0.5864 C 0 0 0 0 0 0 5.4861 3.1792 0.5828 C 0 0 0 0 0 0 6.6897 3.3628 -0.1200 C 0 0 0 0 0 0 7.2736 2.2847 -0.8122 C 0 0 0 0 0 0 6.6557 1.0081 -0.8145 C 0 0 0 0 0 0 7.1759 -0.0909 -1.4672 O 0 0 0 0 0 0 8.4006 0.0558 -2.1696 C 0 0 0 0 0 0 2.9526 -2.1218 -0.1807 C 0 0 0 0 0 0 3.5228 -3.1329 0.2218 O 0 0 0 0 0 0 1.6562 -2.0709 -0.5144 N 0 0 0 0 0 0 0.6165 3.9077 -1.5312 H 0 0 0 0 0 0 1.9112 3.6281 -2.7022 H 0 0 0 0 0 0 0.2348 3.3249 -3.1571 H 0 0 0 0 0 0 -1.0078 1.3483 -2.2262 H 0 0 0 0 0 0 -0.8179 -1.0185 -1.4539 H 0 0 0 0 0 0 3.1884 1.9950 -1.3801 H 0 0 0 0 0 0 5.4181 -1.2820 0.2776 H 0 0 0 0 0 0 3.9454 1.7766 1.1343 H 0 0 0 0 0 0 5.0404 4.0026 1.1221 H 0 0 0 0 0 0 7.1706 4.3303 -0.1239 H 0 0 0 0 0 0 8.2007 2.4640 -1.3337 H 0 0 0 0 0 0 9.2118 0.3460 -1.5006 H 0 0 0 0 0 0 8.6717 -0.8987 -2.6206 H 0 0 0 0 0 0 8.3136 0.7871 -2.9741 H 0 0 0 0 0 0 1.0303 -2.8581 -0.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC03853947 > 25.3391 > 7.86781e-05 > 1 > ZINC03853947-1904 $$$$ ZINC03853948 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.1802 0.3795 1.4294 C 0 0 0 0 0 0 -0.7095 0.7656 1.5954 C 0 0 0 0 0 0 -0.3537 1.6365 0.5318 O 0 0 0 0 0 0 0.9361 2.1187 0.4850 C 0 0 0 0 0 0 1.9462 1.7938 1.4240 C 0 0 0 0 0 0 3.2400 2.3348 1.2934 C 0 0 0 0 0 0 3.5517 3.1980 0.2227 C 0 0 0 0 0 0 2.5448 3.5349 -0.7023 C 0 0 0 0 0 0 1.2511 2.9940 -0.5728 C 0 0 0 0 0 0 4.8910 3.7800 0.0836 C 0 0 0 0 0 0 6.0720 3.1262 0.0673 C 0 0 0 0 0 0 6.4051 1.6982 0.0397 C 0 0 0 0 0 0 5.6194 0.5324 -0.0436 C 0 0 0 0 0 0 6.2752 -0.7219 -0.0600 C 0 0 0 0 0 0 7.6905 -0.7933 -0.0034 C 0 0 0 0 0 0 8.4696 0.3833 0.0541 C 0 0 0 0 0 0 7.7886 1.6112 0.0687 C 0 0 0 0 0 0 8.3169 2.9032 0.0832 N 0 0 0 0 0 0 7.3521 3.8323 0.0595 C 0 0 0 0 0 0 7.5571 5.0434 0.0419 O 0 0 0 0 0 0 5.4598 -1.9960 -0.1409 C 0 0 0 0 0 0 -2.8195 1.2621 1.4553 H 0 0 0 0 0 0 -2.3452 -0.1256 0.4775 H 0 0 0 0 0 0 -2.5009 -0.2914 2.2263 H 0 0 0 0 0 0 -0.0901 -0.1325 1.5758 H 0 0 0 0 0 0 -0.5665 1.2606 2.5572 H 0 0 0 0 0 0 1.7550 1.1341 2.2559 H 0 0 0 0 0 0 3.9988 2.0832 2.0204 H 0 0 0 0 0 0 2.7632 4.2052 -1.5209 H 0 0 0 0 0 0 0.4884 3.2536 -1.2922 H 0 0 0 0 0 0 4.9169 4.8615 0.0919 H 0 0 0 0 0 0 4.5441 0.5873 -0.1104 H 0 0 0 0 0 0 8.1840 -1.7545 -0.0165 H 0 0 0 0 0 0 9.5483 0.3344 0.0786 H 0 0 0 0 0 0 9.3023 3.1091 0.0833 H 0 0 0 0 0 0 5.2841 -2.3945 0.8585 H 0 0 0 0 0 0 4.4933 -1.8134 -0.6120 H 0 0 0 0 0 0 5.9805 -2.7536 -0.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 21 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03853948 > 19.969 > 7.26795e-05 > 1 > ZINC03853948-1905 $$$$ ZINC03853949 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.6118 -1.3644 -2.0730 C 0 0 0 0 0 0 4.5215 -0.2917 -2.0533 C 0 0 0 0 0 0 3.4928 -0.7164 -1.1714 O 0 0 0 0 0 0 2.4129 0.1178 -0.9796 C 0 0 0 0 0 0 1.4318 -0.3089 -0.0644 C 0 0 0 0 0 0 0.2955 0.4807 0.1960 C 0 0 0 0 0 0 0.1165 1.7181 -0.4548 C 0 0 0 0 0 0 1.0933 2.1448 -1.3796 C 0 0 0 0 0 0 2.2320 1.3577 -1.6397 C 0 0 0 0 0 0 -1.0921 2.5054 -0.1528 C 0 0 0 0 0 0 -1.2436 3.8362 0.0371 C 0 0 0 0 0 0 -2.5025 4.5419 0.2598 C 0 0 0 0 0 0 -3.8327 4.0872 0.3188 C 0 0 0 0 0 0 -4.8534 5.0398 0.5549 C 0 0 0 0 0 0 -4.5308 6.4116 0.7230 C 0 0 0 0 0 0 -3.1894 6.8518 0.6623 C 0 0 0 0 0 0 -2.2015 5.8819 0.4282 C 0 0 0 0 0 0 -0.8191 6.0368 0.3278 N 0 0 0 0 0 0 -0.1992 4.8670 0.1146 C 0 0 0 0 0 0 1.0210 4.7588 0.0386 O 0 0 0 0 0 0 -6.2994 4.5931 0.6220 C 0 0 0 0 0 0 5.2125 -2.3191 -2.4158 H 0 0 0 0 0 0 6.4265 -1.0814 -2.7394 H 0 0 0 0 0 0 6.0285 -1.5136 -1.0767 H 0 0 0 0 0 0 4.1258 -0.1524 -3.0606 H 0 0 0 0 0 0 4.9450 0.6560 -1.7168 H 0 0 0 0 0 0 1.5571 -1.2524 0.4458 H 0 0 0 0 0 0 -0.4383 0.1316 0.9074 H 0 0 0 0 0 0 0.9760 3.0826 -1.9017 H 0 0 0 0 0 0 2.9515 1.7320 -2.3507 H 0 0 0 0 0 0 -1.9969 1.9174 -0.1544 H 0 0 0 0 0 0 -4.0664 3.0412 0.1858 H 0 0 0 0 0 0 -5.3155 7.1332 0.9002 H 0 0 0 0 0 0 -2.9395 7.8946 0.7921 H 0 0 0 0 0 0 -0.3417 6.9163 0.4362 H 0 0 0 0 0 0 -6.7617 4.6654 -0.3628 H 0 0 0 0 0 0 -6.3742 3.5595 0.9613 H 0 0 0 0 0 0 -6.8672 5.2149 1.3148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 21 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03853949 > 22.5633 > 8.59569e-05 > 1 > ZINC03853949-1906 $$$$ ZINC03853950 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.8150 -1.1860 -2.7855 C 0 0 0 0 0 0 8.4406 0.1565 -2.1554 C 0 0 0 0 0 0 7.2170 -0.0087 -1.4556 O 0 0 0 0 0 0 6.6779 1.0776 -0.7968 C 0 0 0 0 0 0 7.2752 2.3638 -0.7813 C 0 0 0 0 0 0 6.6709 3.4266 -0.0831 C 0 0 0 0 0 0 5.4673 3.2179 0.6126 C 0 0 0 0 0 0 4.8676 1.9459 0.6032 C 0 0 0 0 0 0 5.4581 0.8790 -0.1080 C 0 0 0 0 0 0 4.8334 -0.4514 -0.0981 C 0 0 0 0 0 0 3.5537 -0.7670 -0.3907 C 0 0 0 0 0 0 2.4416 0.0262 -0.9249 C 0 0 0 0 0 0 2.3420 1.3575 -1.3734 C 0 0 0 0 0 0 1.0910 1.8159 -1.8514 C 0 0 0 0 0 0 -0.0280 0.9452 -1.8844 C 0 0 0 0 0 0 0.0899 -0.3959 -1.4577 C 0 0 0 0 0 0 1.3443 -0.8189 -0.9893 C 0 0 0 0 0 0 1.7315 -2.0871 -0.5536 N 0 0 0 0 0 0 3.0263 -2.1188 -0.2114 C 0 0 0 0 0 0 3.6110 -3.1236 0.1864 O 0 0 0 0 0 0 0.9478 3.2449 -2.3328 C 0 0 0 0 0 0 9.7519 -1.1122 -3.3373 H 0 0 0 0 0 0 8.9336 -1.9546 -2.0215 H 0 0 0 0 0 0 8.0417 -1.5198 -3.4777 H 0 0 0 0 0 0 8.3345 0.9113 -2.9361 H 0 0 0 0 0 0 9.2304 0.4746 -1.4731 H 0 0 0 0 0 0 8.2017 2.5622 -1.2970 H 0 0 0 0 0 0 7.1361 4.4016 -0.0769 H 0 0 0 0 0 0 5.0059 4.0296 1.1565 H 0 0 0 0 0 0 3.9468 1.7860 1.1455 H 0 0 0 0 0 0 5.4738 -1.2407 0.2717 H 0 0 0 0 0 0 3.1992 2.0124 -1.3717 H 0 0 0 0 0 0 -0.9799 1.3020 -2.2508 H 0 0 0 0 0 0 -0.7543 -1.0683 -1.4993 H 0 0 0 0 0 0 1.1188 -2.8851 -0.5256 H 0 0 0 0 0 0 0.5969 3.8821 -1.5207 H 0 0 0 0 0 0 1.9022 3.6356 -2.6874 H 0 0 0 0 0 0 0.2335 3.3088 -3.1542 H 0 0 0 0 0 0 1 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 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 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 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 21 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03853950 > 23.36 > 9.00322e-05 > 1 > ZINC03853950-1907 $$$$ ZINC03854328 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0941 0.9478 0.2177 C 0 0 0 0 0 0 0.9756 1.9302 -0.3225 C 0 0 0 0 0 0 0.9457 3.1117 0.3717 C 0 0 0 0 0 0 -0.1427 3.0264 1.7361 S 0 0 0 0 0 0 -0.5799 1.3904 1.3262 C 0 0 0 0 0 0 1.7369 4.2767 0.1128 C 0 0 0 0 0 0 1.4250 5.5876 -0.0627 C 0 0 0 0 0 0 0.0464 6.0855 -0.1526 C 0 0 0 0 0 0 -0.9692 5.3940 -0.1576 O 0 0 0 0 0 0 -0.1020 7.4063 -0.2492 N 0 0 0 0 0 0 0.8593 8.3298 -0.3199 C 0 0 0 0 0 0 0.5129 9.5059 -0.3978 O 0 0 0 0 0 0 2.1595 7.9078 -0.3116 N 0 0 0 0 0 0 2.5057 6.5833 -0.2064 C 0 0 0 0 0 0 3.6899 6.2269 -0.2177 O 0 0 0 0 0 0 3.2525 8.9287 -0.4218 C 0 0 0 0 0 0 3.3194 9.9007 0.7834 C 0 0 0 0 0 0 4.5367 10.8331 0.6678 C 0 0 0 0 0 0 4.5315 11.5944 -0.6688 C 0 0 0 0 0 0 4.4731 10.6290 -1.8648 C 0 0 0 0 0 0 3.2553 9.6951 -1.7689 C 0 0 0 0 0 0 -0.0105 -0.0352 -0.2190 H 0 0 0 0 0 0 1.5876 1.7384 -1.1920 H 0 0 0 0 0 0 -1.3043 0.8614 1.9287 H 0 0 0 0 0 0 2.7899 4.0351 0.1471 H 0 0 0 0 0 0 -1.0490 7.7471 -0.2865 H 0 0 0 0 0 0 4.2284 8.4433 -0.4072 H 0 0 0 0 0 0 2.4216 10.5150 0.8517 H 0 0 0 0 0 0 3.3813 9.3386 1.7160 H 0 0 0 0 0 0 5.4556 10.2514 0.7545 H 0 0 0 0 0 0 4.5421 11.5404 1.4979 H 0 0 0 0 0 0 5.4199 12.2228 -0.7417 H 0 0 0 0 0 0 3.6744 12.2688 -0.7016 H 0 0 0 0 0 0 5.3889 10.0373 -1.9030 H 0 0 0 0 0 0 4.4343 11.1943 -2.7967 H 0 0 0 0 0 0 3.2728 8.9908 -2.6015 H 0 0 0 0 0 0 2.3528 10.2943 -1.8896 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 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 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 16 1 0 0 0 14 15 2 0 0 0 16 21 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03854328 > -3.7053 > 5.3923e-05 > 1 > ZINC03854328-1908 $$$$ ZINC03854329 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.6335 5.2306 -6.8491 C 0 0 0 0 0 0 5.5296 4.7572 -5.8456 C 0 0 0 0 0 0 4.9228 4.5836 -4.6289 C 0 0 0 0 0 0 3.2360 5.0373 -4.6831 S 0 0 0 0 0 0 3.3618 5.4268 -6.3766 C 0 0 0 0 0 0 5.5487 4.1589 -3.4129 C 0 0 0 0 0 0 5.2517 3.1973 -2.5002 C 0 0 0 0 0 0 6.0529 3.1121 -1.2770 C 0 0 0 0 0 0 7.0325 3.8154 -1.0302 O 0 0 0 0 0 0 5.6650 2.2183 -0.3687 N 0 0 0 0 0 0 4.6292 1.3794 -0.4500 C 0 0 0 0 0 0 4.4145 0.6491 0.5142 O 0 0 0 0 0 0 3.8872 1.3811 -1.5982 N 0 0 0 0 0 0 4.1790 2.1932 -2.6674 C 0 0 0 0 0 0 3.5695 2.0753 -3.7340 O 0 0 0 0 0 0 2.7254 0.4388 -1.7090 C 0 0 0 0 0 0 1.5998 0.7081 -0.6775 C 0 0 0 0 0 0 0.3920 -0.2083 -0.9346 C 0 0 0 0 0 0 0.8074 -1.6893 -0.9385 C 0 0 0 0 0 0 1.9192 -1.9581 -1.9670 C 0 0 0 0 0 0 3.1386 -1.0542 -1.7205 C 0 0 0 0 0 0 4.9504 5.4092 -7.8667 H 0 0 0 0 0 0 6.5715 4.5588 -6.0516 H 0 0 0 0 0 0 2.4909 5.7738 -6.9137 H 0 0 0 0 0 0 6.3723 4.8124 -3.1608 H 0 0 0 0 0 0 6.2031 2.1771 0.4818 H 0 0 0 0 0 0 2.2168 0.5742 -2.6637 H 0 0 0 0 0 0 1.2820 1.7501 -0.7323 H 0 0 0 0 0 0 1.9425 0.5426 0.3436 H 0 0 0 0 0 0 -0.0666 0.0462 -1.8912 H 0 0 0 0 0 0 -0.3708 -0.0385 -0.1739 H 0 0 0 0 0 0 1.1533 -1.9744 0.0562 H 0 0 0 0 0 0 -0.0580 -2.3171 -1.1547 H 0 0 0 0 0 0 2.2195 -3.0056 -1.9243 H 0 0 0 0 0 0 1.5348 -1.7899 -2.9741 H 0 0 0 0 0 0 3.6007 -1.3462 -0.7774 H 0 0 0 0 0 0 3.8827 -1.2310 -2.4982 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 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 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 16 1 0 0 0 14 15 2 0 0 0 16 21 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03854329 > -3.47993 > 8.98431e-05 > 1 > ZINC03854329-1909 $$$$ ZINC03854572 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.4845 4.9492 -0.2603 C 0 0 0 0 0 0 2.8371 3.6192 -0.0573 C 0 0 0 0 0 0 3.3378 2.3585 -0.2492 C 0 0 0 0 0 0 2.3174 1.4074 0.1053 C 0 0 0 0 0 0 2.2175 -0.0036 0.1598 C 0 0 0 0 0 0 1.0263 -0.6366 0.5722 C 0 0 0 0 0 0 -0.0942 0.1308 0.9446 C 0 0 0 0 0 0 -0.0232 1.5358 0.9087 C 0 0 0 0 0 0 1.1691 2.1576 0.4966 C 0 0 0 0 0 0 1.5282 3.4887 0.3804 N 0 0 0 0 0 0 0.9263 4.2722 0.5803 H 0 0 0 0 0 0 4.7083 2.0569 -0.6867 C 0 0 0 0 0 0 5.1139 1.2926 -1.7240 C 0 0 0 0 0 0 4.2722 0.6691 -2.7576 C 0 0 0 0 0 0 3.0529 0.7965 -2.8628 O 0 0 0 0 0 0 4.9965 -0.0702 -3.6276 N 0 0 0 0 0 0 6.3134 -0.0437 -3.4120 C 0 0 0 0 0 0 7.1470 -0.6383 -4.0947 O 0 0 0 0 0 0 6.7996 0.9230 -2.0616 S 0 0 0 0 0 0 4.3860 -0.8384 -4.7253 C 0 0 0 0 0 0 3.9907 -2.2003 -4.3213 C 0 0 0 0 0 0 3.6674 -3.3216 -3.9632 C 0 0 0 0 0 0 4.0078 4.9813 -1.2164 H 0 0 0 0 0 0 2.7517 5.7562 -0.2562 H 0 0 0 0 0 0 4.2115 5.1486 0.5272 H 0 0 0 0 0 0 3.0651 -0.6021 -0.1325 H 0 0 0 0 0 0 0.9706 -1.7159 0.5958 H 0 0 0 0 0 0 -1.0061 -0.3593 1.2561 H 0 0 0 0 0 0 -0.8783 2.1277 1.1959 H 0 0 0 0 0 0 5.4740 2.4450 -0.0320 H 0 0 0 0 0 0 3.4979 -0.3328 -5.1084 H 0 0 0 0 0 0 5.0690 -0.9267 -5.5719 H 0 0 0 0 0 0 3.3790 -4.3011 -3.6540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 22 33 1 0 0 0 M END > ZINC03854572 > 8.66207 > 0.000106348 > 1 > ZINC03854572-1910 $$$$ ZINC03854573 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.8818 1.9839 0.1526 C 0 0 0 0 0 0 -3.4162 2.2616 0.0630 C 0 0 0 0 0 0 -2.7231 3.4442 -0.0326 C 0 0 0 0 0 0 -1.3195 3.1451 -0.0197 C 0 0 0 0 0 0 -0.1269 3.9040 -0.0751 C 0 0 0 0 0 0 1.1367 3.2774 -0.0501 C 0 0 0 0 0 0 1.2333 1.8744 0.0298 C 0 0 0 0 0 0 0.0633 1.0939 0.0857 C 0 0 0 0 0 0 -1.1916 1.7278 0.0613 C 0 0 0 0 0 0 -2.4834 1.2361 0.1057 N 0 0 0 0 0 0 -2.7318 0.2613 0.1775 H 0 0 0 0 0 0 -3.2700 4.8056 -0.1165 C 0 0 0 0 0 0 -4.2130 5.2409 -0.9764 C 0 0 0 0 0 0 -4.7324 6.6105 -0.9668 C 0 0 0 0 0 0 -4.3835 7.4839 -0.1707 O 0 0 0 0 0 0 -5.6500 6.8194 -1.9364 N 0 0 0 0 0 0 -5.8850 5.7556 -2.7097 C 0 0 0 0 0 0 -6.6816 5.7360 -3.6475 O 0 0 0 0 0 0 -4.9654 4.3479 -2.2958 S 0 0 0 0 0 0 -6.3395 8.1067 -2.1209 C 0 0 0 0 0 0 -7.5841 8.2108 -1.3370 C 0 0 0 0 0 0 -8.6106 8.2764 -0.6797 C 0 0 0 0 0 0 -5.2766 1.6595 -0.8103 H 0 0 0 0 0 0 -5.0884 1.2010 0.8826 H 0 0 0 0 0 0 -5.4328 2.8718 0.4633 H 0 0 0 0 0 0 -0.1909 4.9796 -0.1387 H 0 0 0 0 0 0 2.0360 3.8763 -0.0931 H 0 0 0 0 0 0 2.2045 1.3994 0.0485 H 0 0 0 0 0 0 0.1332 0.0188 0.1479 H 0 0 0 0 0 0 -2.8946 5.4957 0.6275 H 0 0 0 0 0 0 -5.6941 8.9390 -1.8353 H 0 0 0 0 0 0 -6.5917 8.2683 -3.1704 H 0 0 0 0 0 0 -9.5085 8.3396 -0.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 3 0 0 0 22 33 1 0 0 0 M END > ZINC03854573 > 3.48107 > 5.92477e-05 > 1 > ZINC03854573-1911 $$$$ ZINC03854914 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.1227 1.3719 -1.2390 C 0 0 0 0 0 0 -0.5764 2.6870 -1.0282 C 0 0 0 0 0 0 0.1012 3.5459 -0.1349 C 0 0 0 0 0 0 1.2442 3.0642 0.5375 C 0 0 0 0 0 0 1.7132 1.7448 0.3372 C 0 0 0 0 0 0 1.0169 0.9024 -0.5593 C 0 0 0 0 0 0 2.9098 1.2568 1.0524 N 0 3 0 0 0 0 3.2730 0.1015 0.8542 O 0 0 0 0 0 0 3.4906 2.0307 1.8074 O 0 5 0 0 0 0 -0.3366 4.9313 0.1261 C 0 0 0 0 0 0 -1.5775 5.4509 0.2638 C 0 0 0 0 0 0 -2.8124 4.6838 0.2876 C 0 0 0 0 0 0 -2.9349 3.5149 0.6437 O 0 0 0 0 0 0 -3.8542 5.4293 -0.1037 N 0 0 0 0 0 0 -5.2397 4.9726 -0.1706 C 0 0 0 0 0 0 -5.5115 4.3352 -1.5514 C 0 0 0 0 0 0 -6.8254 3.5381 -1.6010 C 0 0 0 0 0 0 -8.0826 4.3496 -1.9602 C 0 0 0 0 0 0 -8.2022 5.7458 -1.3248 C 0 0 0 0 0 0 -7.6669 5.8619 0.1118 C 0 0 0 0 0 0 -6.1589 6.1629 0.1639 C 0 0 0 0 0 0 -0.6539 0.7222 -1.9195 H 0 0 0 0 0 0 -1.4531 3.0302 -1.5578 H 0 0 0 0 0 0 1.7660 3.7133 1.2259 H 0 0 0 0 0 0 1.3554 -0.1102 -0.7256 H 0 0 0 0 0 0 0.4766 5.6405 0.1777 H 0 0 0 0 0 0 -1.6440 6.5201 0.4001 H 0 0 0 0 0 0 -3.6694 6.3782 -0.3841 H 0 0 0 0 0 0 -5.3883 4.2116 0.5994 H 0 0 0 0 0 0 -5.4783 5.0799 -2.3474 H 0 0 0 0 0 0 -4.7036 3.6336 -1.7664 H 0 0 0 0 0 0 -6.9757 3.0272 -0.6489 H 0 0 0 0 0 0 -6.7241 2.7383 -2.3358 H 0 0 0 0 0 0 -8.9557 3.7566 -1.6839 H 0 0 0 0 0 0 -8.1412 4.4614 -3.0438 H 0 0 0 0 0 0 -9.2555 6.0299 -1.3363 H 0 0 0 0 0 0 -7.7040 6.4800 -1.9594 H 0 0 0 0 0 0 -7.9145 4.9765 0.6989 H 0 0 0 0 0 0 -8.1848 6.6909 0.5959 H 0 0 0 0 0 0 -5.9198 6.5034 1.1727 H 0 0 0 0 0 0 -5.9378 7.0063 -0.4915 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 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03854914 > 15.463 > 5.6105e-05 > 1 > ZINC03854914-1912 $$$$ ZINC03854982 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.0205 -1.2052 -0.3527 C 0 0 0 0 0 0 -7.2418 -0.6299 0.0402 C 0 0 0 0 0 0 -7.3081 0.7457 0.3257 C 0 0 0 0 0 0 -6.1580 1.5529 0.2280 C 0 0 0 0 0 0 -4.9107 0.9770 -0.1406 C 0 0 0 0 0 0 -4.8648 -0.4060 -0.4465 C 0 0 0 0 0 0 -3.6592 1.8108 -0.2447 C 0 0 0 0 0 0 -3.7078 3.0143 -0.5134 O 0 0 0 0 0 0 -2.5076 1.1922 0.0492 N 0 0 0 0 0 0 -1.3023 1.8843 0.0205 N 0 0 0 0 0 0 -0.0811 1.2449 0.1153 C 0 0 0 0 0 0 1.1087 1.8575 0.0194 C 0 0 0 0 0 0 1.3650 3.3492 -0.1815 C 0 0 0 0 0 0 2.9138 3.3947 -0.1665 C 0 0 1 0 0 0 3.3714 4.3710 -0.0026 H 0 0 0 0 0 0 3.2050 2.3325 0.9087 C 0 0 0 0 0 0 2.4783 1.2135 0.1526 C 0 0 2 0 0 0 2.5166 0.2211 0.6030 H 0 0 0 0 0 0 3.1390 1.3550 -1.2048 C 0 0 0 0 0 0 3.4060 2.6514 -1.3935 C 0 0 0 0 0 0 -6.2951 2.8862 0.4953 O 0 0 0 0 0 0 -5.9726 -2.2594 -0.5866 H 0 0 0 0 0 0 -8.1314 -1.2384 0.1132 H 0 0 0 0 0 0 -8.2501 1.1896 0.6143 H 0 0 0 0 0 0 -3.9437 -0.8700 -0.7671 H 0 0 0 0 0 0 -2.4710 0.2281 0.3425 H 0 0 0 0 0 0 -1.3664 2.8733 -0.2024 H 0 0 0 0 0 0 -0.1413 0.1793 0.2865 H 0 0 0 0 0 0 0.9425 3.7126 -1.1192 H 0 0 0 0 0 0 0.9382 3.9193 0.6447 H 0 0 0 0 0 0 2.7677 2.5615 1.8830 H 0 0 0 0 0 0 4.2715 2.1371 1.0400 H 0 0 0 0 0 0 3.3185 0.5380 -1.8883 H 0 0 0 0 0 0 3.8470 3.1179 -2.2626 H 0 0 0 0 0 0 -5.5241 3.3774 0.2270 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 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 13 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 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 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03854982 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 73.6529 > 0.000133987 > 1 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > 14_R_20_13_16_15 > 17_R_12_19_16_18 > ZINC03854982-1913 $$$$ ZINC03855047 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5658 -3.1486 -0.5362 C 0 0 0 0 0 0 -2.6185 -4.5565 -0.4893 C 0 0 0 0 0 0 -3.7815 -5.2054 -0.0343 C 0 0 0 0 0 0 -4.8962 -4.4474 0.3688 C 0 0 0 0 0 0 -4.8458 -3.0398 0.3222 C 0 0 0 0 0 0 -3.6772 -2.3782 -0.1171 C 0 0 0 0 0 0 -3.6497 -0.8772 -0.1757 C 0 0 0 0 0 0 -4.6709 -0.2224 -0.3856 O 0 0 0 0 0 0 -2.4696 -0.3020 0.0816 N 0 0 0 0 0 0 -2.3411 1.0831 0.0756 N 0 0 0 0 0 0 -1.1197 1.7380 0.1086 C 0 0 0 0 0 0 0.0687 1.1075 0.2095 C 0 0 0 0 0 0 1.4211 1.7916 0.1725 C 0 0 0 0 0 0 1.9947 1.8732 -1.2513 C 0 0 0 0 0 0 1.0241 2.4231 -2.3188 C 0 0 0 0 0 0 0.3951 3.7942 -1.9923 C 0 0 0 0 0 0 -1.0616 3.7423 -1.4789 C 0 0 0 0 0 0 -1.2435 3.2487 -0.0309 C 0 0 0 0 0 0 -3.8517 -7.2217 0.0318 Br 0 0 0 0 0 0 -1.6713 -2.6714 -0.9094 H 0 0 0 0 0 0 -1.7707 -5.1448 -0.8087 H 0 0 0 0 0 0 -5.7906 -4.9482 0.7095 H 0 0 0 0 0 0 -5.7091 -2.4630 0.6253 H 0 0 0 0 0 0 -1.6453 -0.8298 0.3185 H 0 0 0 0 0 0 -3.2064 1.5917 -0.0806 H 0 0 0 0 0 0 0.1151 0.0312 0.2629 H 0 0 0 0 0 0 1.3589 2.7910 0.5988 H 0 0 0 0 0 0 2.1054 1.2451 0.8220 H 0 0 0 0 0 0 2.8953 2.4884 -1.2312 H 0 0 0 0 0 0 2.3224 0.8802 -1.5616 H 0 0 0 0 0 0 1.5841 2.5148 -3.2504 H 0 0 0 0 0 0 0.2417 1.6940 -2.5332 H 0 0 0 0 0 0 1.0272 4.3594 -1.3064 H 0 0 0 0 0 0 0.3858 4.3766 -2.9147 H 0 0 0 0 0 0 -1.4609 4.7559 -1.5307 H 0 0 0 0 0 0 -1.6802 3.1527 -2.1570 H 0 0 0 0 0 0 -0.5697 3.7666 0.6507 H 0 0 0 0 0 0 -2.2405 3.5425 0.3013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 18 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 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC03855047 > 11.5903 > 9.36836e-05 > 1 > ZINC03855047-1914 $$$$ ZINC03855064 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.4041 -1.7261 -0.0705 C 0 0 0 0 0 0 6.1139 -0.5011 0.0278 O 0 0 0 0 0 0 5.3969 0.6776 0.0289 C 0 0 0 0 0 0 3.9860 0.7363 -0.0868 C 0 0 0 0 0 0 3.3188 1.9740 -0.0756 C 0 0 0 0 0 0 4.0454 3.1721 0.0627 C 0 0 0 0 0 0 5.4491 3.1196 0.1596 C 0 0 0 0 0 0 6.1344 1.8784 0.1491 C 0 0 0 0 0 0 7.5057 1.7629 0.2517 O 0 0 0 0 0 0 8.2791 2.9471 0.3704 C 0 0 0 0 0 0 3.3656 4.4722 0.0657 C 0 0 0 0 0 0 2.3433 4.8597 0.8571 C 0 0 0 0 0 0 1.6888 4.2174 2.0017 C 0 0 0 0 0 0 1.9351 3.0181 2.6985 C 0 0 0 0 0 0 1.0974 2.6934 3.7895 C 0 0 0 0 0 0 0.0476 3.5612 4.1780 C 0 0 0 0 0 0 -0.1761 4.7740 3.4888 C 0 0 0 0 0 0 0.6705 5.0678 2.4070 C 0 0 0 0 0 0 0.6858 6.2013 1.5926 N 0 0 0 0 0 0 1.6635 6.1416 0.6785 C 0 0 0 0 0 0 1.9017 7.0252 -0.1403 O 0 0 0 0 0 0 1.3595 1.2284 4.6597 Cl 0 0 0 0 0 0 4.7151 -1.8563 0.7651 H 0 0 0 0 0 0 4.8535 -1.7936 -1.0097 H 0 0 0 0 0 0 6.1126 -2.5538 -0.0446 H 0 0 0 0 0 0 3.3900 -0.1569 -0.1888 H 0 0 0 0 0 0 2.2429 2.0010 -0.1726 H 0 0 0 0 0 0 5.9843 4.0519 0.2501 H 0 0 0 0 0 0 8.0209 3.5033 1.2725 H 0 0 0 0 0 0 9.3337 2.6808 0.4388 H 0 0 0 0 0 0 8.1582 3.5915 -0.5013 H 0 0 0 0 0 0 3.6741 5.1464 -0.7224 H 0 0 0 0 0 0 2.7463 2.3603 2.4296 H 0 0 0 0 0 0 -0.5794 3.2957 5.0167 H 0 0 0 0 0 0 -0.9646 5.4475 3.7912 H 0 0 0 0 0 0 0.0558 6.9803 1.6961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855064 > 25.7408 > 0.000118671 > 1 > ZINC03855064-1915 $$$$ ZINC03855970 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7571 0.2435 -0.5571 C 0 0 0 0 0 0 -0.0391 1.4955 -0.0184 C 0 0 0 0 0 0 1.4477 1.1385 0.1855 C 0 0 0 0 0 0 -0.1152 2.6336 -1.0539 C 0 0 0 0 0 0 -0.7124 1.9467 1.2845 C 0 0 0 0 0 0 -0.0614 2.0229 2.5333 C 0 0 0 0 0 0 -0.7647 2.4399 3.6840 C 0 0 0 0 0 0 -2.1351 2.7938 3.5502 C 0 0 0 0 0 0 -2.7525 2.6963 2.2735 C 0 0 0 0 0 0 -4.0461 2.9933 2.0373 N 0 0 0 0 0 0 -2.8939 3.2558 4.7093 C 0 0 0 0 0 0 -3.5041 3.6237 5.6176 N 0 0 0 0 0 0 -0.0441 2.4815 4.9712 C 0 0 0 0 0 0 0.8268 3.5563 5.2586 C 0 0 0 0 0 0 1.5225 3.6103 6.4821 C 0 0 0 0 0 0 1.3567 2.5851 7.4312 C 0 0 0 0 0 0 0.4974 1.5057 7.1541 C 0 0 0 0 0 0 -0.1979 1.4515 5.9308 C 0 0 0 0 0 0 -1.2387 0.1095 5.6118 Cl 0 0 0 0 0 0 -0.7269 -0.5728 0.1661 H 0 0 0 0 0 0 -1.8044 0.4348 -0.7901 H 0 0 0 0 0 0 -0.2890 -0.1190 -1.4736 H 0 0 0 0 0 0 1.9086 0.8220 -0.7515 H 0 0 0 0 0 0 2.0257 1.9902 0.5467 H 0 0 0 0 0 0 1.5762 0.3159 0.8904 H 0 0 0 0 0 0 -1.1425 2.8991 -1.3024 H 0 0 0 0 0 0 0.3771 3.5360 -0.6886 H 0 0 0 0 0 0 0.3747 2.3534 -1.9877 H 0 0 0 0 0 0 0.9807 1.7515 2.6379 H 0 0 0 0 0 0 -4.6701 3.2859 2.7808 H 0 0 0 0 0 0 -4.4824 2.8926 1.1324 H 0 0 0 0 0 0 0.9655 4.3531 4.5414 H 0 0 0 0 0 0 2.1843 4.4389 6.6965 H 0 0 0 0 0 0 1.8889 2.6251 8.3720 H 0 0 0 0 0 0 0.3722 0.7167 7.8826 H 0 0 0 0 0 0 -2.0186 2.2846 1.2155 N 0 3 0 0 0 0 -2.4428 2.2076 0.2885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03855970 > 18.1996 > 0.000151607 > 1 > ZINC03855970-1916 $$$$ ZINC03855990 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2062 3.5740 -1.4738 C 0 0 0 0 0 0 1.2277 2.1113 -1.0746 C 0 0 0 0 0 0 0.0336 1.3643 -1.0474 C 0 0 0 0 0 0 0.0488 0.0065 -0.6653 C 0 0 0 0 0 0 1.2736 -0.6111 -0.3381 C 0 0 0 0 0 0 2.4827 0.1266 -0.3632 C 0 0 0 0 0 0 2.4428 1.4859 -0.7296 C 0 0 0 0 0 0 3.6144 2.1792 -0.7440 O 0 0 0 0 0 0 3.7234 -0.3909 -0.0496 O 0 0 0 0 0 0 3.7986 -1.7606 0.3184 C 0 0 0 0 0 0 -1.1875 -0.7832 -0.6404 C 0 0 0 0 0 0 -2.3456 -0.4777 -0.0174 C 0 0 0 0 0 0 -2.7130 0.6019 0.9055 C 0 0 0 0 0 0 -1.9790 1.6451 1.5036 C 0 0 0 0 0 0 -2.6580 2.5272 2.3751 C 0 0 0 0 0 0 -4.0374 2.3561 2.6486 C 0 0 0 0 0 0 -4.7585 1.2921 2.0629 C 0 0 0 0 0 0 -4.0582 0.4332 1.1996 C 0 0 0 0 0 0 -4.5225 -0.7012 0.5317 N 0 0 0 0 0 0 -3.5511 -1.2888 -0.1792 C 0 0 0 0 0 0 -3.6968 -2.3183 -0.8334 O 0 0 0 0 0 0 1.6057 4.1881 -0.6664 H 0 0 0 0 0 0 1.8267 3.7291 -2.3568 H 0 0 0 0 0 0 0.1965 3.9168 -1.6987 H 0 0 0 0 0 0 -0.9021 1.8328 -1.3173 H 0 0 0 0 0 0 1.2599 -1.6540 -0.0622 H 0 0 0 0 0 0 4.3076 1.5836 -0.4934 H 0 0 0 0 0 0 4.8354 -2.0200 0.5321 H 0 0 0 0 0 0 3.2161 -1.9643 1.2180 H 0 0 0 0 0 0 3.4565 -2.4098 -0.4888 H 0 0 0 0 0 0 -1.1777 -1.6583 -1.2766 H 0 0 0 0 0 0 -0.9228 1.7715 1.3231 H 0 0 0 0 0 0 -2.1153 3.3365 2.8425 H 0 0 0 0 0 0 -4.5389 3.0382 3.3200 H 0 0 0 0 0 0 -5.8065 1.1451 2.2800 H 0 0 0 0 0 0 -5.4648 -1.0490 0.5996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855990 > 12.8945 > 7.93279e-05 > 1 > ZINC03855990-1917 $$$$ ZINC03855991 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.5351 5.9337 0.1038 C 0 0 0 0 0 0 -5.4663 4.8586 0.1329 C 0 0 0 0 0 0 -4.1026 5.2129 0.1192 C 0 0 0 0 0 0 -3.1007 4.2191 0.1557 C 0 0 0 0 0 0 -3.4806 2.8605 0.1975 C 0 0 0 0 0 0 -4.8473 2.4880 0.2118 C 0 0 0 0 0 0 -5.8277 3.4977 0.1778 C 0 0 0 0 0 0 -7.1360 3.1195 0.1881 O 0 0 0 0 0 0 -5.3050 1.1861 0.2552 O 0 0 0 0 0 0 -4.3426 0.1450 0.3328 C 0 0 0 0 0 0 -1.6645 4.5487 0.1301 C 0 0 0 0 0 0 -0.9798 5.5025 0.8016 C 0 0 0 0 0 0 0.4391 5.8163 0.6593 C 0 0 0 0 0 0 1.4396 5.2748 -0.1690 C 0 0 0 0 0 0 2.7450 5.8095 -0.0676 C 0 0 0 0 0 0 3.0295 6.8580 0.8431 C 0 0 0 0 0 0 2.0135 7.3903 1.6691 C 0 0 0 0 0 0 0.7272 6.8397 1.5458 C 0 0 0 0 0 0 -0.4420 7.1670 2.2324 N 0 0 0 0 0 0 -1.4761 6.4032 1.8510 C 0 0 0 0 0 0 -2.5915 6.4818 2.3562 O 0 0 0 0 0 0 -7.1517 5.8249 -0.7885 H 0 0 0 0 0 0 -7.1807 5.8410 0.9774 H 0 0 0 0 0 0 -6.1011 6.9334 0.1046 H 0 0 0 0 0 0 -3.8254 6.2559 0.0787 H 0 0 0 0 0 0 -2.7016 2.1152 0.2234 H 0 0 0 0 0 0 -7.1623 2.1737 0.2340 H 0 0 0 0 0 0 -4.8545 -0.8161 0.3797 H 0 0 0 0 0 0 -3.6979 0.1321 -0.5470 H 0 0 0 0 0 0 -3.7288 0.2354 1.2302 H 0 0 0 0 0 0 -1.1045 3.9773 -0.5940 H 0 0 0 0 0 0 1.2212 4.4768 -0.8631 H 0 0 0 0 0 0 3.5339 5.4145 -0.6917 H 0 0 0 0 0 0 4.0329 7.2540 0.9069 H 0 0 0 0 0 0 2.2235 8.1883 2.3664 H 0 0 0 0 0 0 -0.4955 7.8689 2.9521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855991 > 16.0297 > 8.85651e-05 > 1 > ZINC03855991-1918 $$$$ ZINC03856290 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.8762 0.1506 -2.2067 C 0 0 0 0 0 0 -5.4292 0.2019 -0.8644 N 0 0 0 0 0 0 -6.6241 -0.3845 -0.4842 C 0 0 0 0 0 0 -6.8270 -0.1271 0.8414 C 0 0 0 0 0 0 -5.7249 0.6418 1.3035 C 0 0 0 0 0 0 -4.8768 0.8301 0.2473 C 0 0 0 0 0 0 -3.5992 1.5447 0.1727 C 0 0 0 0 0 0 -3.5737 2.9470 -0.0829 C 0 0 0 0 0 0 -2.3136 3.6106 -0.0892 C 0 0 0 0 0 0 -1.1582 1.5699 0.3591 C 0 0 0 0 0 0 -2.3785 0.8494 0.3893 C 0 0 0 0 0 0 -2.3742 -0.5900 0.6431 C 0 0 0 0 0 0 -2.3524 -1.7271 0.8421 N 0 0 0 0 0 0 0.0536 1.0124 0.5571 N 0 0 0 0 0 0 -2.0961 5.1084 -0.2956 C 0 0 0 0 0 0 -3.1363 5.9894 0.4042 C 0 0 0 0 0 0 -4.3981 6.2010 -0.4407 C 0 0 0 0 0 0 -4.8609 4.9407 -1.1841 C 0 0 0 0 0 0 -4.9074 3.6862 -0.3004 C 0 0 0 0 0 0 -3.9919 -0.4869 -2.2197 H 0 0 0 0 0 0 -5.6104 -0.2607 -2.9010 H 0 0 0 0 0 0 -4.6094 1.1530 -2.5426 H 0 0 0 0 0 0 -7.2315 -0.9365 -1.1900 H 0 0 0 0 0 0 -7.6802 -0.4588 1.4179 H 0 0 0 0 0 0 -5.5749 1.0136 2.3074 H 0 0 0 0 0 0 0.1582 0.0243 0.7593 H 0 0 0 0 0 0 0.9155 1.5384 0.5570 H 0 0 0 0 0 0 -1.1176 5.3789 0.1040 H 0 0 0 0 0 0 -2.0473 5.3352 -1.3619 H 0 0 0 0 0 0 -3.3828 5.5758 1.3834 H 0 0 0 0 0 0 -2.7033 6.9712 0.6018 H 0 0 0 0 0 0 -5.1985 6.5693 0.2035 H 0 0 0 0 0 0 -4.2218 6.9911 -1.1727 H 0 0 0 0 0 0 -5.8670 5.1412 -1.5573 H 0 0 0 0 0 0 -4.2596 4.7567 -2.0754 H 0 0 0 0 0 0 -5.6162 3.0156 -0.7860 H 0 0 0 0 0 0 -5.3470 3.9223 0.6699 H 0 0 0 0 0 0 -1.1857 2.8979 0.1255 N 0 3 0 0 0 0 -0.3126 3.4292 0.1104 H 0 0 0 0 0 0 1 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 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 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 15 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 38 2 0 0 0 11 12 1 0 0 0 12 13 3 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 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03856290 > 50.4083 > 9.88368e-05 > 1 > ZINC03856290-1919 $$$$ ZINC03857060 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7306 3.0955 -1.1876 C 0 0 0 0 0 0 -0.7837 2.4417 0.1980 C 0 0 0 0 0 0 0.4343 1.5723 0.4672 C 0 0 0 0 0 0 0.4087 0.2171 0.0794 C 0 0 0 0 0 0 1.5221 -0.6152 0.3034 C 0 0 0 0 0 0 2.6613 -0.0862 0.9441 C 0 0 0 0 0 0 2.7072 1.2688 1.3301 C 0 0 0 0 0 0 1.5876 2.0996 1.0923 C 0 0 0 0 0 0 1.6184 3.4103 1.4714 O 0 0 0 0 0 0 3.9654 1.8050 1.9948 C 0 0 0 0 0 0 3.8525 1.8237 3.5240 C 0 0 0 0 0 0 1.4656 -2.0264 -0.0936 C 0 0 0 0 0 0 2.3508 -2.7044 -0.8512 C 0 0 0 0 0 0 3.5198 -2.2546 -1.6049 C 0 0 0 0 0 0 4.0687 -0.9811 -1.8561 C 0 0 0 0 0 0 5.2338 -0.8993 -2.6525 C 0 0 0 0 0 0 5.8235 -2.0680 -3.1925 C 0 0 0 0 0 0 5.2470 -3.3351 -2.9525 C 0 0 0 0 0 0 4.0893 -3.3893 -2.1567 C 0 0 0 0 0 0 3.2652 -4.5428 -1.7810 C 0 0 0 0 0 0 3.4532 -5.7184 -2.0889 O 0 0 0 0 0 0 2.2378 -4.0625 -1.0297 O 0 0 0 0 0 0 0.1477 3.7353 -1.2803 H 0 0 0 0 0 0 -0.6836 2.3451 -1.9769 H 0 0 0 0 0 0 -1.6122 3.7122 -1.3621 H 0 0 0 0 0 0 -1.6835 1.8322 0.2846 H 0 0 0 0 0 0 -0.8695 3.2083 0.9689 H 0 0 0 0 0 0 -0.4712 -0.1839 -0.4022 H 0 0 0 0 0 0 3.5101 -0.7273 1.1341 H 0 0 0 0 0 0 2.4002 3.6259 1.9534 H 0 0 0 0 0 0 4.8158 1.1881 1.7008 H 0 0 0 0 0 0 4.1845 2.8036 1.6154 H 0 0 0 0 0 0 3.0244 2.4501 3.8569 H 0 0 0 0 0 0 3.6844 0.8195 3.9147 H 0 0 0 0 0 0 4.7659 2.2078 3.9787 H 0 0 0 0 0 0 0.6669 -2.5934 0.3626 H 0 0 0 0 0 0 3.6134 -0.0814 -1.4718 H 0 0 0 0 0 0 5.6736 0.0661 -2.8576 H 0 0 0 0 0 0 6.7118 -1.9894 -3.8030 H 0 0 0 0 0 0 5.6716 -4.2365 -3.3716 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 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 12 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC03857060 > 23.3136 > 6.33192e-05 > 1 > ZINC03857060-1920 $$$$ ZINC03857437 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.1851 -0.3606 2.9247 C 0 0 0 0 0 0 -2.5694 0.6543 1.9748 C 0 0 0 0 0 0 -1.4206 1.3610 2.3829 C 0 0 0 0 0 0 -0.8263 2.3063 1.5282 C 0 0 0 0 0 0 -1.3684 2.5589 0.2487 C 0 0 0 0 0 0 -2.5210 1.8479 -0.1564 C 0 0 0 0 0 0 -3.1339 0.8978 0.6981 C 0 0 0 0 0 0 -4.2851 0.1414 0.3360 N 0 0 0 0 0 0 -5.0881 0.2137 -0.7391 C 0 0 0 0 0 0 -5.0137 1.0862 -1.5986 O 0 0 0 0 0 0 -6.1403 -0.7927 -0.7314 C 0 0 0 0 0 0 -6.0373 -2.0771 -0.3155 C 0 0 0 0 0 0 -4.9547 -2.8923 0.1524 C 0 0 0 0 0 0 -4.9304 -4.0432 0.8897 C 0 0 0 0 0 0 -3.5605 -4.3774 1.0798 C 0 0 0 0 0 0 -2.8404 -3.4039 0.4484 C 0 0 0 0 0 0 -3.6802 -2.4975 -0.1176 O 0 0 0 0 0 0 -1.3852 -3.1418 0.2675 C 0 0 0 0 0 0 -0.7364 3.5464 -0.6502 N 0 3 0 0 0 0 -1.2223 3.7206 -1.7626 O 0 0 0 0 0 0 0.2531 4.1473 -0.2421 O 0 5 0 0 0 0 -3.1515 -1.3605 2.4923 H 0 0 0 0 0 0 -2.6521 -0.3921 3.8753 H 0 0 0 0 0 0 -4.2242 -0.1062 3.1358 H 0 0 0 0 0 0 -0.9860 1.1837 3.3562 H 0 0 0 0 0 0 0.0544 2.8394 1.8573 H 0 0 0 0 0 0 -2.9139 2.0469 -1.1413 H 0 0 0 0 0 0 -4.5007 -0.6307 0.9457 H 0 0 0 0 0 0 -7.1042 -0.4635 -1.0908 H 0 0 0 0 0 0 -6.9617 -2.6322 -0.3787 H 0 0 0 0 0 0 -5.7947 -4.5812 1.2512 H 0 0 0 0 0 0 -3.1532 -5.2242 1.6133 H 0 0 0 0 0 0 -1.0941 -3.2905 -0.7725 H 0 0 0 0 0 0 -1.1410 -2.1150 0.5418 H 0 0 0 0 0 0 -0.7865 -3.8098 0.8865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03857437 > -4.46326 > 0.000108435 > 1 > ZINC03857437-1921 $$$$ ZINC03857826 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.1380 -0.1727 -1.2209 C 0 0 0 0 0 0 -6.6048 1.0124 -0.4416 C 0 0 0 0 0 0 -7.3937 1.8574 0.2471 C 0 0 0 0 0 0 -6.7496 3.0069 0.9223 C 0 0 0 0 0 0 -5.4806 3.1925 0.8815 N 0 0 0 0 0 0 -4.6518 2.2891 0.1980 C 0 0 0 0 0 0 -3.3707 2.4864 0.1918 N 0 0 0 0 0 0 -2.3760 1.6252 -0.1385 C 0 0 0 0 0 0 -1.1333 2.1510 -0.3245 N 0 3 0 0 0 0 -0.9109 3.5678 -0.7135 C 0 0 0 0 0 0 0.3390 3.5971 -1.6204 C 0 0 0 0 0 0 0.8998 2.2159 -1.4451 C 0 0 0 0 0 0 0.0666 1.4247 -0.6626 C 0 0 0 0 0 0 0.4697 0.1442 -0.2283 C 0 0 0 0 0 0 1.7123 -0.3492 -0.6852 C 0 0 0 0 0 0 2.5343 0.4372 -1.5272 C 0 0 0 0 0 0 2.1406 1.7401 -1.9033 C 0 0 0 0 0 0 -2.5522 0.2876 -0.2103 N 0 0 0 0 0 0 -5.2295 1.2159 -0.4925 N 0 0 0 0 0 0 -4.7305 0.6807 -1.1865 H 0 0 0 0 0 0 -7.6587 3.9620 1.6625 C 0 0 0 0 0 0 -7.8506 0.1633 -1.9759 H 0 0 0 0 0 0 -6.3491 -0.7290 -1.7276 H 0 0 0 0 0 0 -7.6595 -0.8596 -0.5526 H 0 0 0 0 0 0 -8.4685 1.7611 0.3155 H 0 0 0 0 0 0 -0.7505 4.1523 0.1931 H 0 0 0 0 0 0 -1.7762 3.9863 -1.2288 H 0 0 0 0 0 0 1.0577 4.3519 -1.2975 H 0 0 0 0 0 0 0.0825 3.7800 -2.6648 H 0 0 0 0 0 0 -0.1165 -0.4485 0.4575 H 0 0 0 0 0 0 2.0539 -1.3279 -0.3761 H 0 0 0 0 0 0 3.4886 0.0502 -1.8597 H 0 0 0 0 0 0 2.7903 2.3588 -2.5078 H 0 0 0 0 0 0 -3.3629 -0.1093 0.2491 H 0 0 0 0 0 0 -1.8118 -0.3251 -0.5242 H 0 0 0 0 0 0 -8.3763 4.4111 0.9756 H 0 0 0 0 0 0 -8.2055 3.4360 2.4452 H 0 0 0 0 0 0 -7.0830 4.7634 2.1271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 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 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 8 9 2 0 0 0 8 18 1 0 0 0 9 13 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M CHG 1 9 1 M END > ZINC03857826 > 56.3594 > 0.000106149 > 1 > ZINC03857826-1922 $$$$ ZINC03857827 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5982 10.0035 1.5336 C 0 0 0 0 0 0 3.2226 8.6322 1.3737 C 0 0 0 0 0 0 4.5179 8.3746 1.6293 C 0 0 0 0 0 0 4.9982 6.9875 1.4325 C 0 0 0 0 0 0 4.2207 6.0433 1.0309 N 0 0 0 0 0 0 2.8637 6.3210 0.7646 C 0 0 0 0 0 0 1.9810 5.4631 0.3559 N 0 0 0 0 0 0 2.1838 4.1368 0.1133 C 0 0 0 0 0 0 1.1196 3.4003 -0.3092 N 0 3 0 0 0 0 -0.0469 3.9949 -1.0094 C 0 0 0 0 0 0 -0.5613 2.9366 -2.0106 C 0 0 0 0 0 0 0.1925 1.7059 -1.5989 C 0 0 0 0 0 0 1.1137 1.9864 -0.5963 C 0 0 0 0 0 0 1.8204 0.9555 0.0577 C 0 0 0 0 0 0 1.6288 -0.3691 -0.3947 C 0 0 0 0 0 0 0.7295 -0.6463 -1.4520 C 0 0 0 0 0 0 -0.0123 0.3924 -2.0562 C 0 0 0 0 0 0 3.3740 3.5316 0.2883 N 0 0 0 0 0 0 2.3801 7.6158 0.9397 N 0 0 0 0 0 0 1.4136 7.8530 0.7658 H 0 0 0 0 0 0 6.4584 6.7279 1.7280 C 0 0 0 0 0 0 2.6967 10.3458 2.5647 H 0 0 0 0 0 0 3.1020 10.7258 0.8897 H 0 0 0 0 0 0 1.5380 10.0077 1.2781 H 0 0 0 0 0 0 5.2236 9.1199 1.9692 H 0 0 0 0 0 0 -0.8092 4.2342 -0.2674 H 0 0 0 0 0 0 0.2224 4.9182 -1.5231 H 0 0 0 0 0 0 -0.3290 3.2029 -3.0427 H 0 0 0 0 0 0 -1.6374 2.7803 -1.9211 H 0 0 0 0 0 0 2.4719 1.1433 0.8982 H 0 0 0 0 0 0 2.1575 -1.1850 0.0795 H 0 0 0 0 0 0 0.5858 -1.6673 -1.7805 H 0 0 0 0 0 0 -0.7324 0.1745 -2.8334 H 0 0 0 0 0 0 3.5762 2.5847 0.0078 H 0 0 0 0 0 0 4.1185 4.1479 0.6165 H 0 0 0 0 0 0 6.6805 6.9622 2.7695 H 0 0 0 0 0 0 6.7160 5.6836 1.5497 H 0 0 0 0 0 0 7.0890 7.3492 1.0913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 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 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 8 9 2 0 0 0 8 18 1 0 0 0 9 13 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M CHG 1 9 1 M END > ZINC03857827 > 38.118 > 0.000103448 > 1 > ZINC03857827-1923 $$$$ ZINC03857921 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.3635 6.7906 2.3070 C 0 0 0 0 0 0 1.0544 6.4502 1.8751 O 0 0 0 0 0 0 0.3966 5.4360 2.5355 C 0 0 0 0 0 0 -0.9129 5.1414 2.1085 C 0 0 0 0 0 0 -1.6587 4.1164 2.7209 C 0 0 0 0 0 0 -1.0921 3.3484 3.7642 C 0 0 0 0 0 0 0.2038 3.6637 4.2184 C 0 0 0 0 0 0 0.9493 4.6894 3.6054 C 0 0 0 0 0 0 -1.8125 2.3568 4.4289 N 0 0 0 0 0 0 -2.4757 1.4180 3.8679 C 0 0 0 0 0 0 -2.3463 0.9519 2.4272 C 0 0 0 0 0 0 -1.2458 0.9707 1.4931 C 0 0 0 0 0 0 -1.6072 0.4127 0.2838 C 0 0 0 0 0 0 -3.2442 -0.1942 0.2817 S 0 0 0 0 0 0 -3.4284 0.2671 1.9422 C 0 0 0 0 0 0 -4.5136 -0.0831 2.7269 N 0 0 0 0 0 0 -5.2658 -0.6014 2.2966 H 0 0 0 0 0 0 -4.4520 0.1217 4.0970 C 0 0 0 0 0 0 -3.5001 0.7861 4.6812 N 0 0 0 0 0 0 -0.7196 0.2404 -0.9080 C 0 0 0 0 0 0 0.6430 0.9333 -0.7346 C 0 0 0 0 0 0 1.1617 0.8142 0.7096 C 0 0 0 0 0 0 0.1718 1.4382 1.7112 C 0 0 0 0 0 0 3.0512 5.9515 2.1941 H 0 0 0 0 0 0 2.7416 7.6107 1.6967 H 0 0 0 0 0 0 2.3663 7.1243 3.3456 H 0 0 0 0 0 0 -1.3520 5.7143 1.3054 H 0 0 0 0 0 0 -2.6675 3.9259 2.3855 H 0 0 0 0 0 0 0.6310 3.1109 5.0424 H 0 0 0 0 0 0 1.9411 4.8860 3.9809 H 0 0 0 0 0 0 -5.2642 -0.3345 4.6658 H 0 0 0 0 0 0 -1.2155 0.6102 -1.8062 H 0 0 0 0 0 0 -0.5575 -0.8264 -1.0662 H 0 0 0 0 0 0 0.5331 1.9930 -0.9698 H 0 0 0 0 0 0 1.3655 0.5350 -1.4476 H 0 0 0 0 0 0 1.3052 -0.2398 0.9513 H 0 0 0 0 0 0 2.1381 1.2900 0.8064 H 0 0 0 0 0 0 0.4988 1.2222 2.7286 H 0 0 0 0 0 0 0.2268 2.5169 1.5809 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 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 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 18 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 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 > ZINC03857921 > 29.9274 > 0.000106076 > 1 > ZINC03857921-1924 $$$$ ZINC03858024 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.3509 -3.7127 2.8178 C 0 0 0 0 0 0 6.1002 -3.1808 1.4021 C 0 0 0 0 0 0 5.4130 -1.8079 1.4041 C 0 0 0 0 0 0 5.1568 -1.2759 -0.0175 C 0 0 0 0 0 0 4.5089 0.1102 -0.0232 C 0 0 0 0 0 0 5.3201 1.2745 -0.0400 C 0 0 0 0 0 0 4.6997 2.5451 -0.0901 C 0 0 0 0 0 0 3.2810 2.5954 -0.0896 C 0 0 0 0 0 0 2.4685 3.6591 -0.1234 N 0 0 0 0 0 0 1.1781 3.1603 -0.0998 C 0 0 0 0 0 0 -0.0513 3.8525 -0.1166 C 0 0 0 0 0 0 -1.2711 3.1488 -0.0870 C 0 0 0 0 0 0 -1.2729 1.7412 -0.0402 C 0 0 0 0 0 0 -0.0573 1.0308 -0.0231 C 0 0 0 0 0 0 1.1633 1.7443 -0.0529 C 0 0 0 0 0 0 2.4943 1.4090 -0.0498 N 0 0 0 0 0 0 3.0875 0.1535 -0.0196 C 0 0 0 0 0 0 2.2977 -0.9436 0.0129 O 0 0 0 0 0 0 5.4706 3.7888 -0.1508 C 0 0 0 0 0 0 6.0953 4.7640 -0.1985 N 0 0 0 0 0 0 6.8506 1.1606 -0.0269 C 0 0 0 0 0 0 6.8389 -4.6875 2.7865 H 0 0 0 0 0 0 6.9937 -3.0400 3.3866 H 0 0 0 0 0 0 5.4170 -3.8290 3.3689 H 0 0 0 0 0 0 5.4885 -3.8984 0.8533 H 0 0 0 0 0 0 7.0509 -3.1167 0.8707 H 0 0 0 0 0 0 6.0251 -1.1001 1.9642 H 0 0 0 0 0 0 4.4657 -1.8798 1.9409 H 0 0 0 0 0 0 4.5159 -1.9777 -0.5529 H 0 0 0 0 0 0 6.0785 -1.2672 -0.5981 H 0 0 0 0 0 0 -0.0471 4.9313 -0.1525 H 0 0 0 0 0 0 -2.2041 3.6924 -0.1002 H 0 0 0 0 0 0 -2.2117 1.2070 -0.0175 H 0 0 0 0 0 0 -0.1095 -0.0451 0.0133 H 0 0 0 0 0 0 1.4362 -0.5593 0.0099 H 0 0 0 0 0 0 7.2014 0.3117 0.5570 H 0 0 0 0 0 0 7.2276 1.0535 -1.0446 H 0 0 0 0 0 0 7.3378 2.0280 0.4186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 17 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 19 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03858024 > 18.7454 > 9.55626e-05 > 1 > ZINC03858024-1925 $$$$ ZINC03858024 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.1789 -3.7791 2.7823 C 0 0 0 0 0 0 5.9958 -3.2169 1.3680 C 0 0 0 0 0 0 5.3642 -1.8175 1.3701 C 0 0 0 0 0 0 5.1777 -1.2542 -0.0481 C 0 0 0 0 0 0 4.5357 0.1333 -0.0436 C 0 0 0 0 0 0 5.3248 1.3172 -0.0789 C 0 0 0 0 0 0 4.6565 2.5733 -0.1111 C 0 0 0 0 0 0 3.2310 2.5937 -0.0832 C 0 0 0 0 0 0 1.0826 3.2720 -0.0562 C 0 0 0 0 0 0 -0.1227 3.9697 -0.0512 C 0 0 0 0 0 0 -1.2961 3.1873 0.0023 C 0 0 0 0 0 0 -1.2361 1.7781 0.0476 C 0 0 0 0 0 0 -0.0021 1.0927 0.0415 C 0 0 0 0 0 0 1.1517 1.8755 -0.0110 C 0 0 0 0 0 0 2.4809 1.5013 -0.0304 N 0 0 0 0 0 0 3.1242 0.2565 -0.0075 C 0 0 0 0 0 0 2.3497 -0.8634 0.0598 O 0 0 0 0 0 0 5.3776 3.8395 -0.1781 C 0 0 0 0 0 0 5.9338 4.8496 -0.2310 N 0 0 0 0 0 0 6.8540 1.2238 -0.0915 C 0 0 0 0 0 0 6.6305 -4.7716 2.7505 H 0 0 0 0 0 0 6.8295 -3.1423 3.3828 H 0 0 0 0 0 0 5.2249 -3.8694 3.3028 H 0 0 0 0 0 0 5.3774 -3.9043 0.7888 H 0 0 0 0 0 0 6.9662 -3.1840 0.8700 H 0 0 0 0 0 0 5.9906 -1.1421 1.9545 H 0 0 0 0 0 0 4.4024 -1.8582 1.8834 H 0 0 0 0 0 0 4.5679 -1.9357 -0.6425 H 0 0 0 0 0 0 6.1336 -1.2330 -0.5713 H 0 0 0 0 0 0 -0.1749 5.0490 -0.0862 H 0 0 0 0 0 0 -2.2623 3.6751 0.0086 H 0 0 0 0 0 0 -2.1553 1.2080 0.0876 H 0 0 0 0 0 0 0.0286 0.0128 0.0758 H 0 0 0 0 0 0 2.8402 -1.6674 0.1626 H 0 0 0 0 0 0 7.2088 0.4526 0.5923 H 0 0 0 0 0 0 7.2094 0.9770 -1.0928 H 0 0 0 0 0 0 7.3530 2.1414 0.2195 H 0 0 0 0 0 0 2.4277 3.6762 -0.1018 N 0 3 0 0 0 0 2.7604 4.6325 -0.1416 H 0 0 0 0 0 0 1 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 16 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 18 1 0 0 0 8 15 1 0 0 0 8 38 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 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 16 17 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03858024 > 47.0191 > 7.69452e-05 > 1 > ZINC03858024-1926 $$$$ ZINC03858227 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.9830 4.8162 1.4177 C 0 0 0 0 0 0 -5.7915 3.9122 1.1785 C 0 0 0 0 0 0 -4.5980 4.4394 0.6458 C 0 0 0 0 0 0 -3.4914 3.5978 0.4214 C 0 0 0 0 0 0 -3.5659 2.2213 0.7265 C 0 0 0 0 0 0 -4.7665 1.6956 1.2571 C 0 0 0 0 0 0 -5.8726 2.5382 1.4822 C 0 0 0 0 0 0 -2.3901 1.3658 0.4639 C 0 0 0 0 0 0 -2.4730 0.0288 0.2902 C 0 0 0 0 0 0 -1.2696 -0.8004 0.0670 C 0 0 0 0 0 0 -1.3064 -2.0697 -0.1005 N 0 0 0 0 0 0 -2.6430 -2.5822 -0.0409 O 0 0 0 0 0 0 0.0181 -0.0737 0.0454 C 0 0 0 0 0 0 1.2532 -0.7274 -0.1747 C 0 0 0 0 0 0 2.4589 0.0022 -0.1891 C 0 0 0 0 0 0 2.4340 1.3953 0.0140 C 0 0 0 0 0 0 1.2093 2.0571 0.2349 C 0 0 0 0 0 0 0.0009 1.3262 0.2514 C 0 0 0 0 0 0 -1.1735 2.0137 0.4736 O 0 0 0 0 0 0 1.1856 3.5568 0.4560 C 0 0 0 0 0 0 3.7748 -0.7087 -0.4290 C 0 0 0 0 0 0 -7.6161 4.8460 0.5308 H 0 0 0 0 0 0 -7.5814 4.4583 2.2560 H 0 0 0 0 0 0 -6.6612 5.8329 1.6452 H 0 0 0 0 0 0 -4.5252 5.4901 0.4051 H 0 0 0 0 0 0 -2.5843 4.0148 0.0086 H 0 0 0 0 0 0 -4.8523 0.6499 1.5107 H 0 0 0 0 0 0 -6.7829 2.1236 1.8907 H 0 0 0 0 0 0 -3.4262 -0.4729 0.2928 H 0 0 0 0 0 0 -2.5078 -3.5082 -0.1865 H 0 0 0 0 0 0 1.2744 -1.7959 -0.3347 H 0 0 0 0 0 0 3.3571 1.9570 0.0003 H 0 0 0 0 0 0 0.7393 3.7869 1.4239 H 0 0 0 0 0 0 2.1885 3.9834 0.4330 H 0 0 0 0 0 0 0.5903 4.0412 -0.3184 H 0 0 0 0 0 0 3.9989 -0.7349 -1.4956 H 0 0 0 0 0 0 4.5922 -0.1992 0.0821 H 0 0 0 0 0 0 3.7365 -1.7343 -0.0606 H 0 0 0 0 0 0 1 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 19 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 13 1 0 0 0 11 12 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 21 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03858227 > 20.5459 > 7.82906e-05 > 1 > ZINC03858227-1927 $$$$ ZINC03858228 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.8686 -6.3679 -7.3752 C 0 0 0 0 0 0 5.7502 -5.6941 -6.6068 C 0 0 0 0 0 0 5.1750 -6.3284 -5.4922 C 0 0 0 0 0 0 4.1517 -5.6856 -4.7721 C 0 0 0 0 0 0 3.6884 -4.4134 -5.1750 C 0 0 0 0 0 0 4.2316 -3.7712 -6.3204 C 0 0 0 0 0 0 5.2853 -4.4265 -7.0097 C 0 0 0 0 0 0 3.6792 -2.4180 -6.6596 C 0 0 0 0 0 0 3.8423 -1.6853 -7.6978 N 0 0 0 0 0 0 4.5740 -2.3266 -8.7369 O 0 0 0 0 0 0 2.7880 -1.8246 -5.6567 C 0 0 0 0 0 0 2.3283 -2.5250 -4.6001 C 0 0 0 0 0 0 2.7047 -3.8327 -4.4030 O 0 0 0 0 0 0 1.4349 -1.9536 -3.5705 C 0 0 0 0 0 0 0.6624 -2.8248 -2.7739 C 0 0 0 0 0 0 -0.2075 -2.3102 -1.7936 C 0 0 0 0 0 0 -0.3253 -0.9219 -1.5890 C 0 0 0 0 0 0 0.4498 -0.0471 -2.3897 C 0 0 0 0 0 0 1.3204 -0.5591 -3.3722 C 0 0 0 0 0 0 -1.1998 -0.5082 -0.6085 O 0 0 0 0 0 0 -1.3396 0.8863 -0.3803 C 0 0 0 0 0 0 3.5479 -6.3576 -3.5540 C 0 0 0 0 0 0 6.4773 -6.8236 -8.2850 H 0 0 0 0 0 0 7.6337 -5.6433 -7.6554 H 0 0 0 0 0 0 7.3456 -7.1464 -6.7791 H 0 0 0 0 0 0 5.5276 -7.3016 -5.1822 H 0 0 0 0 0 0 5.7784 -3.9702 -7.8505 H 0 0 0 0 0 0 4.5462 -1.6805 -9.4286 H 0 0 0 0 0 0 2.5007 -0.8005 -5.8372 H 0 0 0 0 0 0 0.7284 -3.8942 -2.9117 H 0 0 0 0 0 0 -0.7939 -2.9876 -1.1905 H 0 0 0 0 0 0 0.3968 1.0238 -2.2689 H 0 0 0 0 0 0 1.9043 0.1359 -3.9556 H 0 0 0 0 0 0 -0.3960 1.3356 -0.0677 H 0 0 0 0 0 0 -1.7093 1.4004 -1.2685 H 0 0 0 0 0 0 -2.0624 1.0491 0.4190 H 0 0 0 0 0 0 2.4768 -6.5028 -3.6971 H 0 0 0 0 0 0 4.0012 -7.3306 -3.3642 H 0 0 0 0 0 0 3.6935 -5.7356 -2.6704 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 13 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 11 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 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 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 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03858228 > 27.486 > 0.000125403 > 1 > ZINC03858228-1928 $$$$ ZINC03858229 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2078 3.7294 -1.0033 C 0 0 0 0 0 0 1.2265 2.2301 -0.7622 C 0 0 0 0 0 0 2.4501 1.5906 -0.4701 C 0 0 0 0 0 0 2.5232 0.1941 -0.2268 C 0 0 0 0 0 0 3.7740 -0.5774 0.0766 C 0 0 0 0 0 0 4.9509 -0.1751 0.3836 N 0 0 0 0 0 0 5.0394 1.2326 0.5737 O 0 0 0 0 0 0 3.6450 -2.0387 0.0379 C 0 0 0 0 0 0 2.4494 -2.6536 -0.0691 C 0 0 0 0 0 0 1.2877 -1.9251 -0.1785 O 0 0 0 0 0 0 1.3238 -0.5568 -0.3349 C 0 0 0 0 0 0 0.1018 0.0795 -0.6250 C 0 0 0 0 0 0 0.0396 1.4697 -0.8333 C 0 0 0 0 0 0 -1.2958 2.1220 -1.1434 C 0 0 0 0 0 0 2.2928 -4.1225 -0.1184 C 0 0 0 0 0 0 3.3603 -4.9746 -0.4810 C 0 0 0 0 0 0 3.1815 -6.3720 -0.5054 C 0 0 0 0 0 0 1.9307 -6.9430 -0.1639 C 0 0 0 0 0 0 0.8722 -6.0879 0.1983 C 0 0 0 0 0 0 1.0476 -4.6911 0.2225 C 0 0 0 0 0 0 1.6689 -8.2954 -0.1604 O 0 0 0 0 0 0 2.7176 -9.1818 -0.5219 C 0 0 0 0 0 0 0.5591 4.2241 -0.2803 H 0 0 0 0 0 0 2.2036 4.1631 -0.9079 H 0 0 0 0 0 0 0.8428 3.9501 -2.0065 H 0 0 0 0 0 0 3.3332 2.2049 -0.4590 H 0 0 0 0 0 0 5.9401 1.3411 0.8451 H 0 0 0 0 0 0 4.5680 -2.5897 0.1313 H 0 0 0 0 0 0 -0.7942 -0.5199 -0.6926 H 0 0 0 0 0 0 -1.5370 2.8741 -0.3921 H 0 0 0 0 0 0 -1.2679 2.6035 -2.1211 H 0 0 0 0 0 0 -2.1040 1.3902 -1.1543 H 0 0 0 0 0 0 4.3229 -4.5733 -0.7585 H 0 0 0 0 0 0 4.0218 -6.9848 -0.7925 H 0 0 0 0 0 0 -0.0861 -6.5109 0.4617 H 0 0 0 0 0 0 0.2190 -4.0599 0.5089 H 0 0 0 0 0 0 3.0558 -9.0035 -1.5436 H 0 0 0 0 0 0 3.5645 -9.0967 0.1603 H 0 0 0 0 0 0 2.3547 -10.2082 -0.4698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 11 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 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 15 1 0 0 0 10 11 1 0 0 0 11 12 2 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 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 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03858229 > 27.4243 > 0.000112082 > 1 > ZINC03858229-1929 $$$$ ZINC03858231 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.0014 1.2212 1.6099 C 0 0 0 0 0 0 -4.7730 0.7635 0.8510 C 0 0 0 0 0 0 -3.8152 1.6984 0.4225 C 0 0 0 0 0 0 -2.6687 1.2894 -0.2929 C 0 0 0 0 0 0 -2.4348 -0.1026 -0.5294 C 0 0 0 0 0 0 -1.2637 -0.7180 -1.2365 C 0 0 0 0 0 0 -0.0398 -0.3523 -1.2649 N 0 0 0 0 0 0 0.2438 0.6232 -0.2649 O 0 0 0 0 0 0 -1.5376 -1.9824 -1.9248 C 0 0 0 0 0 0 -2.5890 -2.7466 -1.5631 C 0 0 0 0 0 0 -3.4001 -2.3530 -0.5220 O 0 0 0 0 0 0 -3.4598 -1.0205 -0.1730 C 0 0 0 0 0 0 -4.6025 -0.5928 0.5281 C 0 0 0 0 0 0 -2.8694 -4.0768 -2.1396 C 0 0 0 0 0 0 -1.8702 -4.8312 -2.7943 C 0 0 0 0 0 0 -2.1756 -6.0912 -3.3462 C 0 0 0 0 0 0 -3.4882 -6.6169 -3.2555 C 0 0 0 0 0 0 -4.4788 -5.8575 -2.6033 C 0 0 0 0 0 0 -4.1763 -4.5987 -2.0497 C 0 0 0 0 0 0 -3.8735 -7.8367 -3.7664 O 0 0 0 0 0 0 -2.8941 -8.6277 -4.4231 C 0 0 0 0 0 0 -1.7899 2.4026 -0.8455 C 0 0 0 0 0 0 -6.7909 1.5040 0.9133 H 0 0 0 0 0 0 -6.3797 0.4278 2.2553 H 0 0 0 0 0 0 -5.7710 2.0827 2.2375 H 0 0 0 0 0 0 -3.9757 2.7489 0.6200 H 0 0 0 0 0 0 1.1860 0.6968 -0.3178 H 0 0 0 0 0 0 -0.8399 -2.2644 -2.6977 H 0 0 0 0 0 0 -5.3538 -1.3175 0.8057 H 0 0 0 0 0 0 -0.8580 -4.4645 -2.8704 H 0 0 0 0 0 0 -1.3820 -6.6361 -3.8332 H 0 0 0 0 0 0 -5.4834 -6.2471 -2.5282 H 0 0 0 0 0 0 -4.9557 -4.0348 -1.5580 H 0 0 0 0 0 0 -2.0778 -8.8917 -3.7495 H 0 0 0 0 0 0 -3.3518 -9.5558 -4.7653 H 0 0 0 0 0 0 -2.4909 -8.1170 -5.2986 H 0 0 0 0 0 0 -1.2530 2.0937 -1.7419 H 0 0 0 0 0 0 -2.3951 3.2658 -1.1228 H 0 0 0 0 0 0 -1.0710 2.7308 -0.0950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 12 2 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 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03858231 > 40.6172 > 8.1856e-05 > 1 > ZINC03858231-1930 $$$$ ZINC03858386 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7035 2.2056 1.7683 C 0 0 0 0 0 0 -1.3138 2.0611 0.2880 C 0 0 0 0 0 0 -0.0580 1.3197 0.1184 N 0 0 0 0 0 0 1.1605 1.8914 0.1240 C 0 0 0 0 0 0 1.3973 3.0883 0.2939 O 0 0 0 0 0 0 2.0724 0.7836 -0.0829 C 0 0 0 0 0 0 3.4197 0.8093 -0.1623 C 0 0 0 0 0 0 4.2871 2.0025 -0.1548 C 0 0 0 0 0 0 5.2599 2.1876 0.8635 C 0 0 0 0 0 0 5.4149 1.2572 1.9205 C 0 0 0 0 0 0 6.3817 1.4635 2.9235 C 0 0 0 0 0 0 7.2056 2.6028 2.8855 C 0 0 0 0 0 0 7.0614 3.5372 1.8437 C 0 0 0 0 0 0 6.0948 3.3345 0.8368 C 0 0 0 0 0 0 5.9626 4.2785 -0.1977 C 0 0 0 0 0 0 5.0105 4.0862 -1.2130 C 0 0 0 0 0 0 4.1701 2.9478 -1.2047 C 0 0 0 0 0 0 3.2456 2.6943 -2.1975 O 0 0 0 0 0 0 2.7911 3.7940 -2.9725 C 0 0 0 0 0 0 1.2938 -0.3447 -0.1651 N 0 0 0 0 0 0 0.0112 -0.0139 -0.0580 C 0 0 0 0 0 0 -0.9256 -0.8058 -0.1097 O 0 0 0 0 0 0 -0.9392 2.7456 2.3288 H 0 0 0 0 0 0 -2.6377 2.7586 1.8699 H 0 0 0 0 0 0 -1.8440 1.2320 2.2392 H 0 0 0 0 0 0 -1.2212 3.0495 -0.1658 H 0 0 0 0 0 0 -2.1165 1.5594 -0.2558 H 0 0 0 0 0 0 3.9415 -0.1219 -0.3203 H 0 0 0 0 0 0 4.7947 0.3761 1.9834 H 0 0 0 0 0 0 6.4890 0.7472 3.7251 H 0 0 0 0 0 0 7.9462 2.7618 3.6560 H 0 0 0 0 0 0 7.6961 4.4112 1.8226 H 0 0 0 0 0 0 6.5960 5.1531 -0.2224 H 0 0 0 0 0 0 4.9513 4.8228 -1.9988 H 0 0 0 0 0 0 1.9266 3.4855 -3.5600 H 0 0 0 0 0 0 2.4791 4.6273 -2.3406 H 0 0 0 0 0 0 3.5580 4.1340 -3.6690 H 0 0 0 0 0 0 1.6493 -1.2739 -0.3154 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 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 19 35 1 0 0 0 19 36 1 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 M END > ZINC03858386 > 30.4551 > 9.46555e-05 > 1 > ZINC03858386-1931 $$$$ ZINC03858425 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3365 6.7372 0.0098 C 0 0 0 0 0 0 -1.6819 5.3920 0.0613 C 0 0 0 0 0 0 -2.2626 4.1504 0.0493 C 0 0 0 0 0 0 -1.2237 3.1682 0.1009 C 0 0 0 0 0 0 -1.1762 1.7545 0.1245 C 0 0 0 0 0 0 0.0534 1.0667 0.1707 C 0 0 0 0 0 0 1.2648 1.7834 0.1959 C 0 0 0 0 0 0 1.2460 3.1907 0.1785 C 0 0 0 0 0 0 0.0144 3.8741 0.1345 C 0 0 0 0 0 0 -0.2966 5.2327 0.1176 N 0 0 0 0 0 0 0.6691 6.3177 0.1426 C 0 0 0 0 0 0 -3.7030 3.8706 0.0201 C 0 0 0 0 0 0 -4.3315 3.3679 -1.0644 C 0 0 0 0 0 0 -3.6987 3.0329 -2.4070 C 0 0 0 0 0 0 -3.8750 1.5437 -2.7338 C 0 0 0 0 0 0 -4.2884 3.9190 -3.5122 C 0 0 0 0 0 0 -4.3299 4.1600 1.2217 N 0 0 0 0 0 0 -5.7332 4.1154 1.2810 O 0 0 0 0 0 0 -2.2462 7.2508 0.9667 H 0 0 0 0 0 0 -1.8827 7.3631 -0.7586 H 0 0 0 0 0 0 -3.3980 6.6517 -0.2250 H 0 0 0 0 0 0 -2.1040 1.2034 0.1012 H 0 0 0 0 0 0 0.0666 -0.0144 0.1839 H 0 0 0 0 0 0 2.2065 1.2532 0.2288 H 0 0 0 0 0 0 2.1730 3.7416 0.1974 H 0 0 0 0 0 0 0.8205 6.6949 -0.8689 H 0 0 0 0 0 0 0.3109 7.1273 0.7784 H 0 0 0 0 0 0 1.6234 5.9723 0.5392 H 0 0 0 0 0 0 -5.3940 3.1799 -1.0139 H 0 0 0 0 0 0 -2.6289 3.2365 -2.3644 H 0 0 0 0 0 0 -3.3954 1.2902 -3.6797 H 0 0 0 0 0 0 -3.4265 0.9167 -1.9631 H 0 0 0 0 0 0 -4.9285 1.2733 -2.8117 H 0 0 0 0 0 0 -4.1322 4.9751 -3.2886 H 0 0 0 0 0 0 -3.8179 3.7147 -4.4744 H 0 0 0 0 0 0 -5.3612 3.7586 -3.6242 H 0 0 0 0 0 0 -3.8972 4.7206 1.9469 H 0 0 0 0 0 0 -5.9541 3.2509 1.5990 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 12 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 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 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 1 0 0 0 14 16 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 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC03858425 > 14.6852 > 3.45607e-05 > 1 > ZINC03858425-1932 $$$$ ZINC03858620 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.9109 0.6954 -3.2981 C 0 0 0 0 0 0 -7.3149 1.3223 -1.9760 C 0 0 0 0 0 0 -6.5420 1.4493 -0.8821 C 0 0 0 0 0 0 -7.0023 2.0821 0.3207 C 0 0 0 0 0 0 -7.4558 3.3687 0.4564 C 0 0 0 0 0 0 -7.8463 3.6814 1.7922 C 0 0 0 0 0 0 -7.6968 2.6239 2.6521 C 0 0 0 0 0 0 -7.0805 1.2127 1.8361 S 0 0 0 0 0 0 -5.2249 1.0082 -0.8854 N 0 0 0 0 0 0 -4.3153 1.3077 0.1248 N 0 0 0 0 0 0 -3.0330 0.9416 0.0391 C 0 0 0 0 0 0 -2.5806 0.3704 -0.9537 O 0 0 0 0 0 0 -2.2035 1.3386 1.2172 C 0 0 0 0 0 0 -2.6972 1.3059 2.4998 C 0 0 0 0 0 0 -1.5126 1.7993 3.6680 S 0 0 0 0 0 0 -0.3217 2.0328 2.4174 C 0 0 0 0 0 0 -0.8263 1.7464 1.1686 C 0 0 0 0 0 0 -0.0183 1.8539 -0.0953 C 0 0 0 0 0 0 1.0560 2.4860 2.7734 C 0 0 0 0 0 0 -7.0100 1.4277 -4.0995 H 0 0 0 0 0 0 -5.8853 0.3288 -3.3029 H 0 0 0 0 0 0 -7.5685 -0.1442 -3.5238 H 0 0 0 0 0 0 -8.3296 1.6940 -1.9359 H 0 0 0 0 0 0 -7.5119 4.0877 -0.3481 H 0 0 0 0 0 0 -8.2212 4.6567 2.0686 H 0 0 0 0 0 0 -7.9220 2.5813 3.7085 H 0 0 0 0 0 0 -4.8247 0.5642 -1.7050 H 0 0 0 0 0 0 -4.6792 1.8330 0.9056 H 0 0 0 0 0 0 -3.6787 1.0040 2.8349 H 0 0 0 0 0 0 0.2071 0.8659 -0.4976 H 0 0 0 0 0 0 0.9292 2.3688 0.0579 H 0 0 0 0 0 0 -0.5597 2.4039 -0.8652 H 0 0 0 0 0 0 1.2654 3.4645 2.3413 H 0 0 0 0 0 0 1.1792 2.5649 3.8538 H 0 0 0 0 0 0 1.8027 1.7829 2.4042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03858620 > 1.05175 > 7.3531e-05 > 1 > ZINC03858620-1933 $$$$ ZINC03858879 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8232 4.9392 -1.3904 C 0 0 0 0 0 0 -3.1578 5.5146 -0.1308 C 0 0 0 0 0 0 -3.7318 4.8980 1.1538 C 0 0 0 0 0 0 -1.7115 5.3485 -0.1862 N 0 0 0 0 0 0 -1.0635 4.1184 -0.2464 C 0 0 0 0 0 0 0.2905 4.3156 -0.2907 C 0 0 0 0 0 0 0.5168 5.7293 -0.2616 C 0 0 0 0 0 0 -0.7592 6.3662 -0.1925 C 0 0 0 0 0 0 -0.8744 7.7705 -0.1466 C 0 0 0 0 0 0 0.2835 8.5696 -0.1714 C 0 0 0 0 0 0 1.5511 7.9627 -0.2430 C 0 0 0 0 0 0 1.6639 6.5584 -0.2882 C 0 0 0 0 0 0 1.3703 3.3141 -0.3795 C 0 0 0 0 0 0 1.3996 2.0605 -0.8874 C 0 0 0 0 0 0 0.3489 1.3342 -1.6227 C 0 0 0 0 0 0 -0.7703 1.7301 -1.9314 O 0 0 0 0 0 0 0.7506 0.1098 -1.9718 N 0 0 0 0 0 0 1.9806 -0.2252 -1.6360 C 0 0 0 0 0 0 2.4817 -1.3141 -1.8967 O 0 0 0 0 0 0 2.8299 1.0232 -0.7907 S 0 0 0 0 0 0 -3.6749 3.8619 -1.4717 H 0 0 0 0 0 0 -4.8973 5.1253 -1.3869 H 0 0 0 0 0 0 -3.4137 5.3970 -2.2917 H 0 0 0 0 0 0 -3.3740 6.5825 -0.1064 H 0 0 0 0 0 0 -3.2568 5.3245 2.0379 H 0 0 0 0 0 0 -4.8026 5.0867 1.2336 H 0 0 0 0 0 0 -3.5843 3.8183 1.1853 H 0 0 0 0 0 0 -1.6393 3.2049 -0.2460 H 0 0 0 0 0 0 -1.8453 8.2369 -0.0945 H 0 0 0 0 0 0 0.2001 9.6472 -0.1376 H 0 0 0 0 0 0 2.4407 8.5772 -0.2645 H 0 0 0 0 0 0 2.6411 6.1047 -0.3459 H 0 0 0 0 0 0 2.2803 3.6363 0.1048 H 0 0 0 0 0 0 0.1520 -0.5168 -2.4799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC03858879 > -1.55337 > 0.000198638 > 1 > ZINC03858879-1934 $$$$ ZINC03859198 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.6826 0.6490 0.4728 C 0 0 0 0 0 0 -3.5981 1.7255 0.4101 C 0 0 0 0 0 0 -2.3359 1.0811 0.3176 O 0 0 0 0 0 0 -1.2054 1.8629 0.2385 C 0 0 0 0 0 0 -1.2098 3.2782 0.2600 C 0 0 0 0 0 0 0.0006 3.9882 0.1655 C 0 0 0 0 0 0 1.2177 3.2893 0.0556 C 0 0 0 0 0 0 1.2619 1.8661 0.0457 C 0 0 0 0 0 0 0.0235 1.1830 0.1293 C 0 0 0 0 0 0 2.6398 1.4663 -0.0622 C 0 0 0 0 0 0 3.3783 2.6257 -0.1173 C 0 0 0 0 0 0 2.5284 3.7295 -0.0604 N 0 0 0 0 0 0 2.9511 5.1192 -0.1067 C 0 0 0 0 0 0 4.8657 2.7771 -0.2171 C 0 0 0 0 0 0 3.0765 0.0690 -0.0875 C 0 0 0 0 0 0 2.5663 -0.9954 0.6186 C 0 0 0 0 0 0 3.3939 -2.4904 0.2783 S 0 0 0 0 0 0 4.4259 -1.6051 -0.8260 C 0 0 0 0 0 0 4.1467 -0.3095 -0.9089 N 0 0 0 0 0 0 5.4326 -2.2143 -1.5401 N 0 0 0 0 0 0 -4.6599 0.0220 -0.4187 H 0 0 0 0 0 0 -4.5406 0.0038 1.3399 H 0 0 0 0 0 0 -5.6739 1.0961 0.5446 H 0 0 0 0 0 0 -3.6444 2.3457 1.3066 H 0 0 0 0 0 0 -3.7646 2.3641 -0.4588 H 0 0 0 0 0 0 -2.1275 3.8406 0.3431 H 0 0 0 0 0 0 -0.0077 5.0663 0.1771 H 0 0 0 0 0 0 0.0114 0.1054 0.0988 H 0 0 0 0 0 0 3.7358 5.2480 -0.8525 H 0 0 0 0 0 0 2.1179 5.7664 -0.3789 H 0 0 0 0 0 0 3.3299 5.4196 0.8704 H 0 0 0 0 0 0 5.1682 2.9290 -1.2531 H 0 0 0 0 0 0 5.2244 3.6201 0.3729 H 0 0 0 0 0 0 5.3780 1.8884 0.1515 H 0 0 0 0 0 0 1.7566 -0.9850 1.3309 H 0 0 0 0 0 0 5.4257 -3.2183 -1.6284 H 0 0 0 0 0 0 5.8276 -1.7011 -2.3126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03859198 > -18.3454 > 8.90539e-05 > 1 > ZINC03859198-1935 $$$$ ZINC03859217 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.0778 5.1565 -0.2379 C 0 0 0 0 0 0 5.4201 3.8656 -0.2669 N 0 0 0 0 0 0 4.0448 3.6697 -0.3226 C 0 0 0 0 0 0 3.7811 2.3248 -0.3402 C 0 0 0 0 0 0 5.0386 1.6397 -0.2909 C 0 0 0 0 0 0 6.0610 2.6332 -0.2459 C 0 0 0 0 0 0 7.4242 2.2872 -0.1918 C 0 0 0 0 0 0 7.7991 0.9308 -0.1816 C 0 0 0 0 0 0 6.8085 -0.0688 -0.2260 C 0 0 0 0 0 0 5.4440 0.2836 -0.2803 C 0 0 0 0 0 0 2.4763 1.6343 -0.3976 C 0 0 0 0 0 0 1.2979 1.9459 -1.0062 C 0 0 0 0 0 0 1.0967 3.0823 -1.9163 C 0 0 0 0 0 0 1.9573 3.8770 -2.2845 O 0 0 0 0 0 0 -0.1386 3.2607 -2.3883 N 0 0 0 0 0 0 -1.2379 2.5102 -2.1700 C 0 0 0 0 0 0 -2.6550 3.0109 -2.9002 S 0 0 0 0 0 0 -1.0558 1.4069 -1.3681 N 0 0 0 0 0 0 0.1344 1.0642 -0.7855 C 0 0 0 0 0 0 0.2243 0.0507 -0.0851 O 0 0 0 0 0 0 -2.2293 0.5305 -1.1197 C 0 0 0 0 0 0 6.7634 5.2372 -1.0821 H 0 0 0 0 0 0 5.3450 5.9613 -0.3005 H 0 0 0 0 0 0 6.6411 5.2602 0.6901 H 0 0 0 0 0 0 3.3702 4.5133 -0.3443 H 0 0 0 0 0 0 8.1757 3.0607 -0.1587 H 0 0 0 0 0 0 8.8442 0.6564 -0.1404 H 0 0 0 0 0 0 7.0963 -1.1111 -0.2187 H 0 0 0 0 0 0 4.6934 -0.4912 -0.3153 H 0 0 0 0 0 0 2.4836 0.7522 0.2283 H 0 0 0 0 0 0 -0.2620 4.0545 -2.9975 H 0 0 0 0 0 0 -3.0286 1.0869 -0.6272 H 0 0 0 0 0 0 -2.6209 0.1342 -2.0582 H 0 0 0 0 0 0 -2.0472 -0.3403 -0.4890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03859217 > -4.46052 > 5.65164e-05 > 1 > ZINC03859217-1936 $$$$ ZINC03859218 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2217 -3.7361 0.2525 C 0 0 0 0 0 0 1.9877 -2.5097 0.1577 N 0 0 0 0 0 0 1.4648 -1.2635 -0.1683 C 0 0 0 0 0 0 2.4743 -0.3364 -0.1694 C 0 0 0 0 0 0 3.6863 -1.0212 0.1706 C 0 0 0 0 0 0 3.3551 -2.3938 0.3729 C 0 0 0 0 0 0 4.3321 -3.3447 0.7229 C 0 0 0 0 0 0 5.6717 -2.9427 0.8792 C 0 0 0 0 0 0 6.0241 -1.5936 0.6841 C 0 0 0 0 0 0 5.0411 -0.6450 0.3334 C 0 0 0 0 0 0 2.4062 1.1116 -0.4560 C 0 0 0 0 0 0 1.6196 1.8526 -1.2856 C 0 0 0 0 0 0 1.7574 3.3115 -1.2376 C 0 0 0 0 0 0 2.5674 3.9156 -0.5347 O 0 0 0 0 0 0 0.9259 4.0243 -1.9982 N 0 0 0 0 0 0 -0.0354 3.5752 -2.8310 C 0 0 0 0 0 0 -0.9490 4.7284 -3.6232 S 0 0 0 0 0 0 -0.1417 2.2065 -2.9355 N 0 0 0 0 0 0 0.6576 1.3137 -2.2706 C 0 0 0 0 0 0 0.5621 0.1089 -2.5079 O 0 0 0 0 0 0 -1.1738 1.6638 -3.8571 C 0 0 0 0 0 0 1.6293 -4.4764 -0.4367 H 0 0 0 0 0 0 1.2780 -4.1260 1.2692 H 0 0 0 0 0 0 0.1769 -3.5555 -0.0017 H 0 0 0 0 0 0 0.4106 -1.1464 -0.3745 H 0 0 0 0 0 0 4.0517 -4.3763 0.8689 H 0 0 0 0 0 0 6.4283 -3.6671 1.1473 H 0 0 0 0 0 0 7.0536 -1.2847 0.8031 H 0 0 0 0 0 0 5.3235 0.3859 0.1844 H 0 0 0 0 0 0 3.0778 1.6602 0.1906 H 0 0 0 0 0 0 1.0219 5.0260 -1.9349 H 0 0 0 0 0 0 -2.1652 2.0394 -3.5982 H 0 0 0 0 0 0 -0.9587 1.9558 -4.8864 H 0 0 0 0 0 0 -1.2778 0.5783 -3.8682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03859218 > -4.07091 > 9.05298e-05 > 1 > ZINC03859218-1937 $$$$ ZINC03859315 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7392 0.7859 0.2182 C 0 0 0 0 0 0 -3.6207 1.8218 0.3406 C 0 0 0 0 0 0 -2.3813 1.1679 0.1107 O 0 0 0 0 0 0 -1.2262 1.9155 0.1633 C 0 0 0 0 0 0 -1.1851 3.3025 0.4469 C 0 0 0 0 0 0 0.0466 3.9814 0.4700 C 0 0 0 0 0 0 1.2328 3.2730 0.2167 C 0 0 0 0 0 0 1.2389 1.8754 -0.0601 C 0 0 0 0 0 0 -0.0211 1.2286 -0.0873 C 0 0 0 0 0 0 2.6104 1.4662 -0.2603 C 0 0 0 0 0 0 3.3785 2.5996 -0.1205 C 0 0 0 0 0 0 2.5501 3.6720 0.1670 N 0 0 0 0 0 0 2.8873 4.6112 0.3112 H 0 0 0 0 0 0 4.8600 2.7625 -0.2274 C 0 0 0 0 0 0 3.0210 0.0879 -0.5428 C 0 0 0 0 0 0 2.4514 -1.0820 -0.0962 C 0 0 0 0 0 0 3.2748 -2.5016 -0.6812 S 0 0 0 0 0 0 4.3905 -1.4431 -1.5192 C 0 0 0 0 0 0 4.1385 -0.1498 -1.3549 N 0 0 0 0 0 0 5.4315 -1.9257 -2.2796 N 0 0 0 0 0 0 -4.6103 -0.0137 0.9477 H 0 0 0 0 0 0 -5.7147 1.2417 0.3870 H 0 0 0 0 0 0 -4.7451 0.3358 -0.7747 H 0 0 0 0 0 0 -3.6386 2.2650 1.3375 H 0 0 0 0 0 0 -3.7743 2.6160 -0.3917 H 0 0 0 0 0 0 -2.0838 3.8670 0.6442 H 0 0 0 0 0 0 0.0757 5.0394 0.6790 H 0 0 0 0 0 0 -0.0711 0.1774 -0.3191 H 0 0 0 0 0 0 5.1795 2.6869 -1.2672 H 0 0 0 0 0 0 5.1912 3.7254 0.1610 H 0 0 0 0 0 0 5.3745 1.9807 0.3325 H 0 0 0 0 0 0 1.6010 -1.1926 0.5573 H 0 0 0 0 0 0 5.8826 -1.2794 -2.9080 H 0 0 0 0 0 0 5.4123 -2.8906 -2.5701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03859315 > -19.3797 > 4.77796e-05 > 1 > ZINC03859315-1938 $$$$ ZINC03859494 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2278 -1.0414 -1.2585 C 0 0 0 0 0 0 3.6883 -0.9109 0.1888 C 0 0 0 0 0 0 4.7501 -0.2237 1.1027 C 0 0 0 0 0 0 3.6605 -2.3659 0.7496 C 0 0 0 0 0 0 2.3578 -0.1501 0.1950 N 0 0 0 0 0 0 2.3776 1.2071 -0.0728 C 0 0 0 0 0 0 3.3937 1.7706 -0.5000 O 0 0 0 0 0 0 1.1521 2.0016 0.1678 C 0 0 0 0 0 0 1.0941 3.3562 0.0636 C 0 0 0 0 0 0 2.1222 4.2363 -0.2780 N 0 0 0 0 0 0 2.1232 5.5852 -0.2775 C 0 0 0 0 0 0 1.0237 6.3619 0.1606 C 0 0 0 0 0 0 1.0932 7.7689 0.1371 C 0 0 0 0 0 0 2.2573 8.4116 -0.3205 C 0 0 0 0 0 0 3.3549 7.6474 -0.7543 C 0 0 0 0 0 0 3.2873 6.2407 -0.7313 C 0 0 0 0 0 0 2.3217 9.7628 -0.3419 F 0 0 0 0 0 0 -0.0569 1.2644 0.5294 C 0 0 0 0 0 0 -1.1494 1.7786 0.7690 O 0 0 0 0 0 0 0.0531 -0.0589 0.5737 N 0 0 0 0 0 0 1.1553 -0.7932 0.3998 C 0 0 0 0 0 0 0.9856 -2.0073 0.4412 O 0 0 0 0 0 0 4.4728 -0.0836 -1.7158 H 0 0 0 0 0 0 5.1434 -1.6337 -1.2875 H 0 0 0 0 0 0 3.5041 -1.5370 -1.9067 H 0 0 0 0 0 0 4.3542 -0.0378 2.1018 H 0 0 0 0 0 0 5.6412 -0.8408 1.2251 H 0 0 0 0 0 0 5.1308 0.7202 0.7173 H 0 0 0 0 0 0 3.1215 -3.0565 0.0998 H 0 0 0 0 0 0 4.6617 -2.7918 0.8292 H 0 0 0 0 0 0 3.2221 -2.4160 1.7475 H 0 0 0 0 0 0 0.1497 3.8469 0.2441 H 0 0 0 0 0 0 3.0011 3.7921 -0.5369 H 0 0 0 0 0 0 0.1163 5.9079 0.5252 H 0 0 0 0 0 0 0.2536 8.3593 0.4719 H 0 0 0 0 0 0 4.2476 8.1438 -1.1042 H 0 0 0 0 0 0 4.1402 5.6701 -1.0689 H 0 0 0 0 0 0 -0.7915 -0.5725 0.7668 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 21 1 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 18 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 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 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 M END > ZINC03859494 > 35.849 > 0.000109085 > 1 > ZINC03859494-1939 $$$$ ZINC03859539 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.9229 3.7561 0.8609 C 0 0 0 0 0 0 5.0424 4.5978 1.0122 C 0 0 0 0 0 0 5.0059 5.9142 0.5178 C 0 0 0 0 0 0 3.8482 6.3895 -0.1248 C 0 0 0 0 0 0 2.7293 5.5470 -0.2773 C 0 0 0 0 0 0 2.7617 4.2205 0.2027 C 0 0 0 0 0 0 1.5634 3.3778 0.0477 C 0 0 0 0 0 0 1.4257 2.1207 -0.4528 C 0 0 0 0 0 0 0.1075 1.4860 -0.3794 C 0 0 0 0 0 0 -0.9034 2.0239 0.0717 O 0 0 0 0 0 0 0.0194 0.2321 -0.8189 N 0 0 0 0 0 0 0.9989 -0.5171 -1.3302 C 0 0 0 0 0 0 0.7204 -1.6680 -1.6563 O 0 0 0 0 0 0 2.2378 0.0456 -1.4627 N 0 0 0 0 0 0 2.5035 1.3462 -1.1080 C 0 0 0 0 0 0 3.6071 1.8474 -1.3374 O 0 0 0 0 0 0 3.3470 -0.7824 -2.0416 C 0 0 0 0 0 0 3.1207 -1.1719 -3.5240 C 0 0 0 0 0 0 4.3484 -1.9037 -4.0915 C 0 0 0 0 0 0 4.7127 -3.1294 -3.2366 C 0 0 0 0 0 0 4.9457 -2.7400 -1.7669 C 0 0 0 0 0 0 3.7214 -2.0167 -1.1815 C 0 0 0 0 0 0 6.0800 6.7240 0.6652 F 0 0 0 0 0 0 3.9669 2.7483 1.2464 H 0 0 0 0 0 0 5.9320 4.2364 1.5059 H 0 0 0 0 0 0 3.8231 7.4020 -0.4992 H 0 0 0 0 0 0 1.8460 5.9248 -0.7716 H 0 0 0 0 0 0 0.6858 3.8356 0.4839 H 0 0 0 0 0 0 -0.8844 -0.2076 -0.7504 H 0 0 0 0 0 0 4.2755 -0.2118 -2.0655 H 0 0 0 0 0 0 2.2505 -1.8184 -3.6377 H 0 0 0 0 0 0 2.9240 -0.2800 -4.1203 H 0 0 0 0 0 0 5.1976 -1.2201 -4.1323 H 0 0 0 0 0 0 4.1538 -2.2123 -5.1192 H 0 0 0 0 0 0 5.6049 -3.6107 -3.6391 H 0 0 0 0 0 0 3.9117 -3.8677 -3.2965 H 0 0 0 0 0 0 5.8240 -2.0971 -1.6930 H 0 0 0 0 0 0 5.1672 -3.6306 -1.1776 H 0 0 0 0 0 0 3.9378 -1.7096 -0.1576 H 0 0 0 0 0 0 2.8994 -2.7299 -1.1232 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 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 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03859539 > -4.92477 > 0.000117277 > 1 > ZINC03859539-1940 $$$$ ZINC03859894 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.0974 4.0071 5.1195 C 0 0 0 0 0 0 -2.4914 3.6483 5.3210 N 0 0 0 0 0 0 -3.3057 3.9963 6.3951 C 0 0 0 0 0 0 -3.1045 4.7494 7.5687 C 0 0 0 0 0 0 -4.1737 4.9111 8.4730 C 0 0 0 0 0 0 -5.4272 4.3235 8.2006 C 0 0 0 0 0 0 -5.6218 3.5701 7.0231 C 0 0 0 0 0 0 -4.5661 3.3947 6.1031 C 0 0 0 0 0 0 -4.5295 2.7080 4.9058 N 0 0 0 0 0 0 -3.2780 2.9075 4.5098 C 0 0 0 0 0 0 -2.7280 2.4092 3.3389 N 0 0 0 0 0 0 -3.1118 1.5889 2.3444 C 0 0 0 0 0 0 -4.4658 1.2899 2.0819 C 0 0 0 0 0 0 -4.8216 0.4241 1.0249 C 0 0 0 0 0 0 -3.7961 -0.1353 0.2295 C 0 0 0 0 0 0 -2.4441 0.1670 0.4811 C 0 0 0 0 0 0 -2.0898 1.0358 1.5415 C 0 0 0 0 0 0 -0.7893 1.3886 1.8493 O 0 0 0 0 0 0 0.2598 0.8258 1.0753 C 0 0 0 0 0 0 -6.2387 0.1111 0.7538 N 0 3 0 0 0 0 -7.0984 0.6418 1.4487 O 0 0 0 0 0 0 -6.4914 -0.6669 -0.1612 O 0 5 0 0 0 0 -0.9923 4.5643 4.1880 H 0 0 0 0 0 0 -0.7393 4.6272 5.9406 H 0 0 0 0 0 0 -0.4887 3.1036 5.0704 H 0 0 0 0 0 0 -2.1448 5.1973 7.7735 H 0 0 0 0 0 0 -4.0353 5.4869 9.3788 H 0 0 0 0 0 0 -6.2444 4.4508 8.8977 H 0 0 0 0 0 0 -6.5787 3.1188 6.8100 H 0 0 0 0 0 0 -1.7379 2.5918 3.2641 H 0 0 0 0 0 0 -5.2467 1.7237 2.6883 H 0 0 0 0 0 0 -4.0474 -0.8002 -0.5845 H 0 0 0 0 0 0 -1.6982 -0.2809 -0.1568 H 0 0 0 0 0 0 0.2706 -0.2626 1.1490 H 0 0 0 0 0 0 1.2172 1.1898 1.4483 H 0 0 0 0 0 0 0.1830 1.1175 0.0270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03859894 > -14.5751 > 9.72446e-05 > 1 > ZINC03859894-1941 $$$$ ZINC03859894 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2379 4.4823 5.0537 C 0 0 0 0 0 0 -2.5371 3.8091 5.1835 N 0 0 0 0 0 0 -3.3048 4.0282 6.3296 C 0 0 0 0 0 0 -3.0839 4.8079 7.4618 C 0 0 0 0 0 0 -4.0922 4.7975 8.4502 C 0 0 0 0 0 0 -5.2671 4.0296 8.2930 C 0 0 0 0 0 0 -5.4841 3.2390 7.1407 C 0 0 0 0 0 0 -4.4831 3.2566 6.1692 C 0 0 0 0 0 0 -3.1998 2.9611 4.3627 C 0 0 0 0 0 0 -2.7365 2.5441 3.1797 N 0 0 0 0 0 0 -3.1096 1.6552 2.2413 C 0 0 0 0 0 0 -4.4616 1.4661 1.8897 C 0 0 0 0 0 0 -4.8238 0.5244 0.9010 C 0 0 0 0 0 0 -3.8058 -0.2115 0.2548 C 0 0 0 0 0 0 -2.4519 -0.0092 0.5881 C 0 0 0 0 0 0 -2.0917 0.9302 1.5847 C 0 0 0 0 0 0 -0.7921 1.1957 1.9674 O 0 0 0 0 0 0 0.2572 0.5025 1.3046 C 0 0 0 0 0 0 -6.2440 0.3151 0.5611 N 0 3 0 0 0 0 -7.0838 0.8619 1.2707 O 0 0 0 0 0 0 -6.5127 -0.4038 -0.3935 O 0 5 0 0 0 0 -1.3808 5.5630 5.0969 H 0 0 0 0 0 0 -0.5789 4.1625 5.8622 H 0 0 0 0 0 0 -0.7773 4.2263 4.0990 H 0 0 0 0 0 0 -2.1841 5.3961 7.5825 H 0 0 0 0 0 0 -3.9597 5.3922 9.3476 H 0 0 0 0 0 0 -6.0169 4.0504 9.0766 H 0 0 0 0 0 0 -6.3898 2.6568 7.0350 H 0 0 0 0 0 0 -1.7574 2.7759 3.0495 H 0 0 0 0 0 0 -5.2360 2.0566 2.3534 H 0 0 0 0 0 0 -4.0629 -0.9350 -0.5071 H 0 0 0 0 0 0 -1.7089 -0.5892 0.0614 H 0 0 0 0 0 0 0.1855 -0.5748 1.4605 H 0 0 0 0 0 0 1.2160 0.8289 1.7075 H 0 0 0 0 0 0 0.2623 0.7132 0.2342 H 0 0 0 0 0 0 -4.3754 2.6050 4.9351 N 0 3 0 0 0 0 -5.0276 1.9624 4.5122 H 0 0 0 0 0 0 1 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 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 36 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 11 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 19 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 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 36 37 1 0 0 0 M CHG 3 19 1 21 -1 36 1 M END > ZINC03859894 > 19.0235 > 8.76928e-05 > 1 > ZINC03859894-1942 $$$$ ZINC03860040 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8991 0.7609 0.8607 C 0 0 0 0 0 0 -0.2030 1.3341 1.5489 O 0 0 0 0 0 0 -0.3440 2.7046 1.5247 C 0 0 0 0 0 0 0.5341 3.5830 0.8473 C 0 0 0 0 0 0 0.3071 4.9705 0.8782 C 0 0 0 0 0 0 -0.7983 5.5047 1.5716 C 0 0 0 0 0 0 -1.6754 4.6424 2.2675 C 0 0 0 0 0 0 -1.4376 3.2451 2.2292 C 0 0 0 0 0 0 -2.7283 5.2212 2.9471 O 0 0 0 0 0 0 -3.6202 4.3760 3.6582 C 0 0 0 0 0 0 -1.0144 6.9577 1.6107 C 0 0 0 0 0 0 -1.0667 7.8138 0.5681 C 0 0 0 0 0 0 -1.0716 7.5986 -0.8829 C 0 0 0 0 0 0 -1.0886 6.4376 -1.6806 C 0 0 0 0 0 0 -1.1032 6.5912 -3.0860 C 0 0 0 0 0 0 -1.1146 7.8802 -3.6736 C 0 0 0 0 0 0 -1.1240 9.0377 -2.8642 C 0 0 0 0 0 0 -1.1072 8.8541 -1.4715 C 0 0 0 0 0 0 -1.1529 9.8183 -0.4635 N 0 0 0 0 0 0 -1.1541 9.2613 0.7549 C 0 0 0 0 0 0 -1.2063 9.8970 1.8048 O 0 0 0 0 0 0 0.8723 -0.3223 0.9780 H 0 0 0 0 0 0 1.8488 1.1126 1.2661 H 0 0 0 0 0 0 0.8585 0.9777 -0.2076 H 0 0 0 0 0 0 1.3903 3.2203 0.3000 H 0 0 0 0 0 0 0.9889 5.6324 0.3643 H 0 0 0 0 0 0 -2.0867 2.5521 2.7407 H 0 0 0 0 0 0 -3.1032 3.8181 4.4401 H 0 0 0 0 0 0 -4.3847 4.9855 4.1398 H 0 0 0 0 0 0 -4.1275 3.6792 2.9897 H 0 0 0 0 0 0 -1.0476 7.3765 2.6075 H 0 0 0 0 0 0 -1.1091 5.4516 -1.2435 H 0 0 0 0 0 0 -1.1148 5.7145 -3.7177 H 0 0 0 0 0 0 -1.1301 7.9784 -4.7495 H 0 0 0 0 0 0 -1.1519 10.0238 -3.3044 H 0 0 0 0 0 0 -1.2051 10.8092 -0.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03860040 > 27.9039 > 6.86138e-05 > 1 > ZINC03860040-1943 $$$$ ZINC03860056 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3714 4.5780 1.0381 C 0 0 0 0 0 0 1.4056 3.8848 1.9803 C 0 0 0 0 0 0 0.8232 2.6807 1.7831 C 0 0 0 0 0 0 1.0139 1.7623 0.5502 C 0 0 1 0 0 0 1.0175 2.4406 -0.3040 H 0 0 0 0 0 0 2.3529 1.0099 0.4753 C 0 0 0 0 0 0 3.2585 1.3088 1.2465 O 0 0 0 0 0 0 2.4986 0.0545 -0.4465 N 0 0 0 0 0 0 1.4954 -0.5249 -1.1315 C 0 0 0 0 0 0 1.7679 -1.3169 -2.0259 O 0 0 0 0 0 0 0.2143 -0.2334 -0.7502 N 0 0 0 0 0 0 -0.0657 0.7210 0.1743 C 0 0 0 0 0 0 -1.1430 0.7886 0.7792 O 0 0 0 0 0 0 -0.8605 -1.0180 -1.2697 C 0 0 0 0 0 0 -0.9860 -2.3840 -0.9216 C 0 0 0 0 0 0 -2.0542 -3.1486 -1.4284 C 0 0 0 0 0 0 -3.0030 -2.5568 -2.2833 C 0 0 0 0 0 0 -2.8832 -1.1991 -2.6352 C 0 0 0 0 0 0 -1.8163 -0.4304 -2.1317 C 0 0 0 0 0 0 -1.0404 3.0820 3.4617 C 0 0 0 0 0 0 -0.6267 3.4867 4.8584 C 0 0 0 0 0 0 -1.7594 2.5013 4.6571 C 0 0 0 0 0 0 1.9616 5.5362 0.7160 H 0 0 0 0 0 0 3.3121 4.7764 1.5541 H 0 0 0 0 0 0 2.6058 3.9964 0.1477 H 0 0 0 0 0 0 1.2011 4.4511 2.8795 H 0 0 0 0 0 0 3.4276 -0.3019 -0.6234 H 0 0 0 0 0 0 -0.2631 -2.8604 -0.2753 H 0 0 0 0 0 0 -2.1435 -4.1939 -1.1680 H 0 0 0 0 0 0 -3.8194 -3.1473 -2.6759 H 0 0 0 0 0 0 -3.6095 -0.7503 -3.2980 H 0 0 0 0 0 0 -1.7394 0.6077 -2.4201 H 0 0 0 0 0 0 -1.5718 3.7690 2.8037 H 0 0 0 0 0 0 0.3065 3.1032 5.2686 H 0 0 0 0 0 0 -0.8979 4.4868 5.1955 H 0 0 0 0 0 0 -2.7665 2.8615 4.8654 H 0 0 0 0 0 0 -1.5775 1.4651 4.9394 H 0 0 0 0 0 0 -0.1248 2.1236 2.8043 N 0 3 0 0 0 0 0.3873 1.6215 3.5161 H 0 0 0 0 0 0 -0.7373 1.4612 2.3250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 38 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 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 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 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 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03860056 > 4_S_12_6_3_5 > 8.20321 > 0.000146243 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC03860056-1944 $$$$ ZINC03861812 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9930 -1.6688 -1.3509 C 0 0 0 0 0 0 3.8263 -0.2177 -1.3119 N 0 0 0 0 0 0 5.0281 0.5351 -1.6638 C 0 0 0 0 0 0 2.6513 0.3803 -0.9822 C 0 0 0 0 0 0 1.6083 -0.3526 -0.3669 C 0 0 0 0 0 0 0.3920 0.2680 -0.0220 C 0 0 0 0 0 0 0.1928 1.6380 -0.2751 C 0 0 0 0 0 0 1.2178 2.3735 -0.9027 C 0 0 0 0 0 0 2.4342 1.7536 -1.2470 C 0 0 0 0 0 0 -1.0855 2.2649 0.0774 C 0 0 0 0 0 0 -1.2772 3.3900 0.7982 C 0 0 0 0 0 0 -0.3539 4.2453 1.5515 C 0 0 0 0 0 0 1.0235 4.1559 1.8327 C 0 0 0 0 0 0 1.6132 5.1719 2.6195 C 0 0 0 0 0 0 0.8341 6.2433 3.1215 C 0 0 0 0 0 0 -0.5513 6.3102 2.8541 C 0 0 0 0 0 0 -1.1090 5.2881 2.0682 C 0 0 0 0 0 0 -2.4414 5.1013 1.6962 N 0 0 0 0 0 0 -2.6004 3.9881 0.9683 C 0 0 0 0 0 0 -3.6805 3.5885 0.5408 O 0 0 0 0 0 0 3.1396 -2.1438 -1.8370 H 0 0 0 0 0 0 4.8817 -1.9652 -1.9092 H 0 0 0 0 0 0 4.0813 -2.0698 -0.3404 H 0 0 0 0 0 0 5.1711 1.3768 -0.9849 H 0 0 0 0 0 0 5.9283 -0.0779 -1.6035 H 0 0 0 0 0 0 4.9516 0.9214 -2.6809 H 0 0 0 0 0 0 1.7248 -1.4007 -0.1395 H 0 0 0 0 0 0 -0.3873 -0.3137 0.4482 H 0 0 0 0 0 0 1.0730 3.4209 -1.1242 H 0 0 0 0 0 0 3.1899 2.3528 -1.7303 H 0 0 0 0 0 0 -1.9532 1.8099 -0.3815 H 0 0 0 0 0 0 1.6214 3.3310 1.4777 H 0 0 0 0 0 0 2.6689 5.1249 2.8459 H 0 0 0 0 0 0 1.3013 7.0089 3.7241 H 0 0 0 0 0 0 -1.1552 7.1145 3.2480 H 0 0 0 0 0 0 -3.1932 5.7141 1.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 M END > ZINC03861812 > 21.3935 > 6.23094e-05 > 1 > ZINC03861812-1945 $$$$ ZINC03861813 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0879 7.4963 -4.1375 C 0 0 0 0 0 0 0.4740 6.6310 -3.1811 C 0 0 0 0 0 0 0.5452 5.2442 -3.4280 C 0 0 0 0 0 0 0.0696 4.7368 -4.6617 C 0 0 0 0 0 0 -0.4959 5.5971 -5.6315 C 0 0 0 0 0 0 -0.5732 6.9816 -5.3544 C 0 0 0 0 0 0 -0.9916 5.0610 -6.9155 N 0 3 0 0 0 0 -1.5294 5.8402 -7.6966 O 0 0 0 0 0 0 -0.8370 3.8669 -7.1484 O 0 5 0 0 0 0 1.1403 4.4307 -2.4254 N 0 0 0 0 0 0 0.9516 3.1223 -2.1820 C 0 0 0 0 0 0 0.1771 2.4139 -2.8221 O 0 0 0 0 0 0 1.7659 2.6093 -1.0351 C 0 0 0 0 0 0 1.9347 1.1131 -0.8714 C 0 0 2 0 0 0 1.4241 0.5125 -1.6238 H 0 0 0 0 0 0 1.0644 1.8704 0.1009 C 0 0 2 0 0 0 1.4953 2.0928 1.0755 H 0 0 0 0 0 0 -0.3544 1.3341 0.2238 C 0 0 0 0 0 0 -0.3511 -0.1554 0.6374 C 0 0 0 0 0 0 0.6042 -0.4514 1.7860 C 0 0 0 0 0 0 1.9085 -0.7777 1.6700 C 0 0 0 0 0 0 2.6950 -0.9459 0.3744 C 0 0 0 0 0 0 3.1257 0.3873 -0.2775 C 0 0 0 0 0 0 -0.1481 8.5567 -3.9383 H 0 0 0 0 0 0 0.8393 7.0436 -2.2515 H 0 0 0 0 0 0 0.1365 3.6819 -4.8848 H 0 0 0 0 0 0 -1.0026 7.6553 -6.0825 H 0 0 0 0 0 0 1.7315 4.9068 -1.7639 H 0 0 0 0 0 0 2.6146 3.2259 -0.7448 H 0 0 0 0 0 0 -0.8960 1.4499 -0.7146 H 0 0 0 0 0 0 -0.8859 1.9315 0.9649 H 0 0 0 0 0 0 -1.3557 -0.4741 0.9169 H 0 0 0 0 0 0 -0.0774 -0.7697 -0.2204 H 0 0 0 0 0 0 0.1912 -0.3255 2.7766 H 0 0 0 0 0 0 2.4826 -0.9072 2.5764 H 0 0 0 0 0 0 3.5779 -1.5449 0.5997 H 0 0 0 0 0 0 2.1108 -1.5366 -0.3322 H 0 0 0 0 0 0 3.6342 1.0256 0.4461 H 0 0 0 0 0 0 3.8375 0.1907 -1.0799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 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 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 CHG 2 7 1 9 -1 M END > ZINC03861813 > 14_S_13_16_23_15 > 16_S_13_14_18_17 > 32.0675 > 6.03832e-05 > 1 > 14_S_13_16_23_15 > 16_S_13_14_18_17 > 14_S_13_16_23_15 > 16_S_13_14_18_17 > ZINC03861813-1946 $$$$ ZINC03861814 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3044 3.9655 -0.0690 C 0 0 0 0 0 0 0.9990 3.4506 -0.1947 C 0 0 0 0 0 0 1.2652 2.0970 0.1217 C 0 0 0 0 0 0 0.2104 1.2811 0.5829 C 0 0 0 0 0 0 -1.1040 1.7876 0.7131 C 0 0 0 0 0 0 -1.3513 3.1388 0.3801 C 0 0 0 0 0 0 -2.1976 0.9182 1.1909 N 0 3 0 0 0 0 -1.9281 -0.2437 1.4799 O 0 0 0 0 0 0 -3.3233 1.3975 1.2797 O 0 5 0 0 0 0 2.5576 1.5086 0.0383 N 0 0 0 0 0 0 3.6477 1.9359 -0.6219 C 0 0 0 0 0 0 3.6619 2.8949 -1.3900 O 0 0 0 0 0 0 4.8367 1.0516 -0.4308 C 0 0 0 0 0 0 6.2118 1.6849 -0.3004 C 0 0 2 0 0 0 6.9912 1.1269 -0.8159 H 0 0 0 0 0 0 5.5928 0.9973 0.9018 C 0 0 1 0 0 0 6.0478 0.0373 1.1385 H 0 0 0 0 0 0 5.1404 1.7294 2.1745 C 0 0 0 0 0 0 6.1591 2.7108 2.7911 C 0 0 0 0 0 0 7.6104 2.3354 2.5714 C 0 0 0 0 0 0 8.3629 2.6955 1.5142 C 0 0 0 0 0 0 7.9282 3.4914 0.2859 C 0 0 0 0 0 0 6.5239 3.1755 -0.2798 C 0 0 0 0 0 0 -0.4988 4.9992 -0.3171 H 0 0 0 0 0 0 1.7807 4.1164 -0.5306 H 0 0 0 0 0 0 0.4021 0.2484 0.8358 H 0 0 0 0 0 0 -2.3481 3.5465 0.4720 H 0 0 0 0 0 0 2.6848 0.6441 0.5393 H 0 0 0 0 0 0 4.8141 0.1450 -1.0323 H 0 0 0 0 0 0 4.9000 0.9650 2.9142 H 0 0 0 0 0 0 4.2111 2.2713 2.0091 H 0 0 0 0 0 0 5.9820 2.8049 3.8630 H 0 0 0 0 0 0 5.9999 3.7149 2.4006 H 0 0 0 0 0 0 8.0612 1.7342 3.3481 H 0 0 0 0 0 0 9.3982 2.3852 1.5071 H 0 0 0 0 0 0 8.6579 3.2739 -0.4949 H 0 0 0 0 0 0 8.0245 4.5572 0.4954 H 0 0 0 0 0 0 6.4611 3.5500 -1.3024 H 0 0 0 0 0 0 5.7491 3.7152 0.2611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 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 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 CHG 2 7 1 9 -1 M END > ZINC03861814 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > 36.7491 > 0.000103233 > 1 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > ZINC03861814-1947 $$$$ ZINC03861816 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8778 1.2918 0.4653 C 0 0 0 0 0 0 1.1322 2.6756 0.4614 C 0 0 0 0 0 0 0.1461 3.5815 0.0030 C 0 0 0 0 0 0 -1.0997 3.0776 -0.4273 C 0 0 0 0 0 0 -1.3669 1.6883 -0.4282 C 0 0 0 0 0 0 -0.3636 0.7996 0.0208 C 0 0 0 0 0 0 -2.6732 1.1773 -0.8893 N 0 3 0 0 0 0 -2.8575 -0.0355 -0.8813 O 0 0 0 0 0 0 -3.5153 1.9911 -1.2564 O 0 5 0 0 0 0 0.3216 4.9934 -0.0140 N 0 0 0 0 0 0 1.4602 5.7086 -0.0215 C 0 0 0 0 0 0 2.5842 5.2104 -0.0313 O 0 0 0 0 0 0 1.2273 7.1877 -0.0341 C 0 0 0 0 0 0 1.8918 8.0334 -1.1166 C 0 0 1 0 0 0 1.2556 8.8455 -1.4642 H 0 0 0 0 0 0 2.3773 8.1116 0.3097 C 0 0 1 0 0 0 3.3150 7.6058 0.5384 H 0 0 0 0 0 0 2.2898 9.4724 0.9720 C 0 0 0 0 0 0 3.4556 10.3832 0.5257 C 0 0 0 0 0 0 3.3488 10.8658 -0.9169 C 0 0 0 0 0 0 3.6478 10.1610 -2.0282 C 0 0 0 0 0 0 4.1317 8.7175 -2.0707 C 0 0 0 0 0 0 2.9740 7.6947 -2.1313 C 0 0 0 0 0 0 1.6387 0.6076 0.8127 H 0 0 0 0 0 0 2.0911 3.0198 0.8213 H 0 0 0 0 0 0 -1.8644 3.7588 -0.7712 H 0 0 0 0 0 0 -0.5464 -0.2657 0.0283 H 0 0 0 0 0 0 -0.5204 5.5406 -0.0888 H 0 0 0 0 0 0 0.2364 7.5130 0.2774 H 0 0 0 0 0 0 1.3285 9.9381 0.7516 H 0 0 0 0 0 0 2.3297 9.3271 2.0520 H 0 0 0 0 0 0 4.4074 9.8704 0.6687 H 0 0 0 0 0 0 3.4969 11.2647 1.1663 H 0 0 0 0 0 0 2.9617 11.8674 -1.0392 H 0 0 0 0 0 0 3.4806 10.6225 -2.9909 H 0 0 0 0 0 0 4.7438 8.5212 -1.1906 H 0 0 0 0 0 0 4.7971 8.5888 -2.9249 H 0 0 0 0 0 0 3.3650 6.6918 -1.9618 H 0 0 0 0 0 0 2.5253 7.6893 -3.1250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 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 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 CHG 2 7 1 9 -1 M END > ZINC03861816 > 14_R_13_16_23_15 > 16_R_13_14_18_17 > 31.8956 > 0.000104751 > 1 > 14_R_13_16_23_15 > 16_R_13_14_18_17 > 14_R_13_16_23_15 > 16_R_13_14_18_17 > ZINC03861816-1948 $$$$ ZINC03861829 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7486 -4.3915 0.9983 C 0 0 0 0 0 0 1.4058 -5.0676 -0.1870 C 0 0 0 0 0 0 1.0039 -4.3361 -1.3199 C 0 0 0 0 0 0 0.9418 -2.9303 -1.2685 C 0 0 0 0 0 0 1.2777 -2.2397 -0.0785 C 0 0 0 0 0 0 1.6862 -2.9854 1.0499 C 0 0 0 0 0 0 1.2184 -0.7668 -0.0070 C 0 0 0 0 0 0 2.4242 -0.0389 -0.1022 C 0 0 0 0 0 0 2.4113 1.3658 -0.0569 C 0 0 0 0 0 0 0.0411 1.3783 0.1792 C 0 0 0 0 0 0 0.0031 -0.0436 0.1479 C 0 0 0 0 0 0 -1.2655 -0.7552 0.2784 C 0 0 0 0 0 0 -2.2745 -1.3061 0.3841 N 0 0 0 0 0 0 -1.0508 2.1584 0.3084 N 0 0 0 0 0 0 3.6455 2.2051 -0.1616 C 0 0 0 0 0 0 4.8603 1.8965 0.6830 C 0 0 0 0 0 0 4.0409 3.1310 0.9655 C 0 0 0 0 0 0 0.4549 -2.0563 -2.6773 Cl 0 0 0 0 0 0 2.0583 -4.9556 1.8680 H 0 0 0 0 0 0 1.4517 -6.1475 -0.2286 H 0 0 0 0 0 0 0.7430 -4.8558 -2.2313 H 0 0 0 0 0 0 1.9522 -2.4827 1.9692 H 0 0 0 0 0 0 3.3632 -0.5656 -0.2235 H 0 0 0 0 0 0 -1.9834 1.7648 0.3664 H 0 0 0 0 0 0 -1.0163 3.1675 0.3000 H 0 0 0 0 0 0 3.8170 2.5396 -1.1841 H 0 0 0 0 0 0 4.7986 1.0859 1.4067 H 0 0 0 0 0 0 5.8430 2.0535 0.2414 H 0 0 0 0 0 0 4.4952 4.0864 0.7084 H 0 0 0 0 0 0 3.4391 3.1284 1.8724 H 0 0 0 0 0 0 1.2333 2.0101 0.0775 N 0 3 0 0 0 0 1.2821 3.0317 0.1014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 15 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 31 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03861829 > 36.5347 > 0.000133012 > 1 > ZINC03861829-1949 $$$$ ZINC03861830 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.4321 8.2889 2.1536 C 0 0 0 0 0 0 3.7823 7.2972 1.1760 C 0 0 0 0 0 0 4.8215 6.2835 0.6652 C 0 0 0 0 0 0 2.5556 6.6155 1.8179 C 0 0 0 0 0 0 1.7539 5.7721 0.8392 C 0 0 0 0 0 0 1.8185 4.3677 0.8333 C 0 0 0 0 0 0 1.0629 3.6236 -0.0977 C 0 0 0 0 0 0 0.2463 4.3294 -1.0243 C 0 0 0 0 0 0 0.2153 5.7516 -0.9789 C 0 0 0 0 0 0 -0.5204 6.5159 -1.8111 N 0 0 0 0 0 0 -0.5396 3.6045 -2.0191 C 0 0 0 0 0 0 -1.1675 3.0457 -2.8106 N 0 0 0 0 0 0 1.1704 2.1535 -0.0646 C 0 0 0 0 0 0 0.0918 1.3544 0.3782 C 0 0 0 0 0 0 0.2048 -0.0489 0.4128 C 0 0 0 0 0 0 1.4016 -0.6687 0.0094 C 0 0 0 0 0 0 2.4850 0.1161 -0.4262 C 0 0 0 0 0 0 2.3691 1.5193 -0.4603 C 0 0 0 0 0 0 4.8112 7.7846 3.0436 H 0 0 0 0 0 0 5.2716 8.8090 1.6899 H 0 0 0 0 0 0 3.7235 9.0504 2.4821 H 0 0 0 0 0 0 3.4381 7.8777 0.3188 H 0 0 0 0 0 0 5.6778 6.7923 0.2198 H 0 0 0 0 0 0 5.2004 5.6575 1.4742 H 0 0 0 0 0 0 4.4080 5.6273 -0.1007 H 0 0 0 0 0 0 1.8924 7.3696 2.2451 H 0 0 0 0 0 0 2.8741 5.9962 2.6586 H 0 0 0 0 0 0 2.4503 3.8479 1.5438 H 0 0 0 0 0 0 -1.1033 6.1089 -2.5340 H 0 0 0 0 0 0 -0.5318 7.5249 -1.7750 H 0 0 0 0 0 0 -0.8350 1.8108 0.6959 H 0 0 0 0 0 0 -0.6263 -0.6539 0.7488 H 0 0 0 0 0 0 1.4888 -1.7466 0.0347 H 0 0 0 0 0 0 3.4044 -0.3623 -0.7350 H 0 0 0 0 0 0 3.2118 2.1056 -0.7990 H 0 0 0 0 0 0 0.9628 6.4015 -0.0566 N 0 3 0 0 0 0 0.9554 7.4235 -0.0133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03861830 > 43.496 > 9.47925e-05 > 1 > ZINC03861830-1950 $$$$ ZINC03861869 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9493 2.6605 -0.5642 C 0 0 0 0 0 0 -0.1005 1.5994 -0.1948 C 0 0 2 0 0 0 0.4017 0.6888 0.1354 H 0 0 0 0 0 0 -1.0513 1.2794 -1.3747 C 0 0 0 0 0 0 -2.4326 1.9251 -1.0721 C 0 0 0 0 0 0 -2.3282 2.2578 0.3981 C 0 0 0 0 0 0 -1.0389 2.0719 0.8914 C 0 0 0 0 0 0 -0.7304 2.3053 2.2492 C 0 0 0 0 0 0 -1.7784 2.7440 3.0969 C 0 0 0 0 0 0 -3.0824 2.9475 2.5915 C 0 0 0 0 0 0 -3.3688 2.7048 1.2324 C 0 0 0 0 0 0 0.5273 2.0809 2.6874 N 0 0 0 0 0 0 1.0145 2.2297 3.9837 C 0 0 0 0 0 0 1.4881 1.2337 4.7678 C 0 0 0 0 0 0 1.5938 -0.1617 4.4056 N 0 3 0 0 0 0 1.4572 -0.5006 3.2313 O 0 0 0 0 0 0 1.8473 -0.9622 5.2991 O 0 5 0 0 0 0 1.0225 3.9043 4.5877 S 0 0 0 0 0 0 1.0954 4.9520 3.1051 C 0 0 0 0 0 0 -3.5853 0.9429 -1.3479 C 0 0 0 0 0 0 -2.6278 3.2137 -1.8891 C 0 0 0 0 0 0 1.5902 2.9001 0.2840 H 0 0 0 0 0 0 1.5927 2.3098 -1.3713 H 0 0 0 0 0 0 0.4778 3.5873 -0.8913 H 0 0 0 0 0 0 -0.6454 1.5576 -2.3481 H 0 0 0 0 0 0 -1.1686 0.1950 -1.4025 H 0 0 0 0 0 0 -1.6008 2.9246 4.1459 H 0 0 0 0 0 0 -3.8666 3.2839 3.2536 H 0 0 0 0 0 0 -4.3658 2.8535 0.8442 H 0 0 0 0 0 0 0.9404 1.2951 2.1954 H 0 0 0 0 0 0 1.8475 1.4018 5.7734 H 0 0 0 0 0 0 0.1623 4.9061 2.5447 H 0 0 0 0 0 0 1.2670 5.9896 3.3899 H 0 0 0 0 0 0 1.9090 4.6338 2.4534 H 0 0 0 0 0 0 -4.5532 1.3824 -1.1059 H 0 0 0 0 0 0 -3.6119 0.6502 -2.3978 H 0 0 0 0 0 0 -3.4828 0.0343 -0.7532 H 0 0 0 0 0 0 -1.8172 3.9214 -1.7139 H 0 0 0 0 0 0 -2.6588 3.0050 -2.9587 H 0 0 0 0 0 0 -3.5594 3.7140 -1.6236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 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 10 28 1 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 18 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03861869 > 2_R_7_4_1_3 > 42.6261 > 6.00676e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03861869-1951 $$$$ ZINC03861870 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.7568 -0.1826 0.2354 C 0 0 0 0 0 0 -0.2184 1.2378 -0.0034 C 0 0 2 0 0 0 0.7888 1.1813 -0.4182 H 0 0 0 0 0 0 -0.2063 2.0850 1.2931 C 0 0 0 0 0 0 -1.3561 3.1271 1.2012 C 0 0 0 0 0 0 -1.7296 3.0805 -0.2622 C 0 0 0 0 0 0 -1.0973 2.0384 -0.9367 C 0 0 0 0 0 0 -1.3021 1.8266 -2.3178 C 0 0 0 0 0 0 -2.1667 2.7177 -3.0010 C 0 0 0 0 0 0 -2.8188 3.7652 -2.3119 C 0 0 0 0 0 0 -2.6063 3.9539 -0.9309 C 0 0 0 0 0 0 -0.6368 0.8316 -2.9422 N 0 0 0 0 0 0 -0.9485 0.1699 -4.1278 C 0 0 0 0 0 0 -2.2057 -0.0079 -4.6084 C 0 0 0 0 0 0 -2.6020 -0.6783 -5.8265 N 0 3 0 0 0 0 -1.8168 -0.7803 -6.7633 O 0 0 0 0 0 0 -3.7560 -1.0896 -5.8895 O 0 5 0 0 0 0 0.5258 -0.4663 -4.8910 S 0 0 0 0 0 0 1.8180 0.7539 -4.5186 C 0 0 0 0 0 0 -2.5561 2.6987 2.0627 C 0 0 0 0 0 0 -0.8789 4.5302 1.6175 C 0 0 0 0 0 0 -1.7664 -0.1590 0.6465 H 0 0 0 0 0 0 -0.7944 -0.7597 -0.6885 H 0 0 0 0 0 0 -0.1252 -0.7286 0.9363 H 0 0 0 0 0 0 -0.2365 1.4858 2.2041 H 0 0 0 0 0 0 0.7471 2.6146 1.3195 H 0 0 0 0 0 0 -2.3276 2.6273 -4.0642 H 0 0 0 0 0 0 -3.4762 4.4328 -2.8494 H 0 0 0 0 0 0 -3.1000 4.7564 -0.4023 H 0 0 0 0 0 0 0.1734 0.4914 -2.4475 H 0 0 0 0 0 0 -3.0795 0.3501 -4.0827 H 0 0 0 0 0 0 2.7254 0.5137 -5.0726 H 0 0 0 0 0 0 1.4911 1.7520 -4.8114 H 0 0 0 0 0 0 2.0596 0.7607 -3.4563 H 0 0 0 0 0 0 -2.2982 2.6783 3.1218 H 0 0 0 0 0 0 -3.3961 3.3833 1.9413 H 0 0 0 0 0 0 -2.9065 1.7031 1.7890 H 0 0 0 0 0 0 -0.0477 4.8674 0.9970 H 0 0 0 0 0 0 -1.6754 5.2686 1.5235 H 0 0 0 0 0 0 -0.5437 4.5414 2.6549 H 0 0 0 0 0 0 1 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 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 10 28 1 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 18 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03861870 > 2_R_7_4_1_3 > 43.7427 > 4.75766e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03861870-1952 $$$$ ZINC03861873 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.5346 4.0840 -0.0465 C 0 0 0 0 0 0 6.1951 3.3754 -0.0389 C 0 0 0 0 0 0 5.4116 3.3310 -1.2085 C 0 0 0 0 0 0 4.1651 2.6765 -1.1987 C 0 0 0 0 0 0 3.6838 2.0628 -0.0213 C 0 0 0 0 0 0 4.4771 2.1108 1.1457 C 0 0 0 0 0 0 5.7243 2.7640 1.1394 C 0 0 0 0 0 0 2.3802 1.3750 -0.0099 C 0 0 0 0 0 0 2.3279 -0.0326 -0.0872 C 0 0 0 0 0 0 1.1196 -0.7079 -0.0780 C 0 0 0 0 0 0 -0.0875 1.3117 0.0865 C 0 0 0 0 0 0 1.1323 2.0587 0.0798 C 0 0 0 0 0 0 1.1046 3.5155 0.1709 C 0 0 0 0 0 0 1.0655 4.6672 0.2429 N 0 0 0 0 0 0 -1.3100 1.8739 0.1694 N 0 0 0 0 0 0 1.2832 -2.2000 -0.1719 C 0 0 0 0 0 0 2.8005 -2.3717 -0.4303 C 0 0 0 0 0 0 3.4814 -0.9992 -0.1917 C 0 0 0 0 0 0 7.4073 5.1349 0.2151 H 0 0 0 0 0 0 8.2207 3.6336 0.6716 H 0 0 0 0 0 0 8.0001 4.0308 -1.0313 H 0 0 0 0 0 0 5.7653 3.8004 -2.1163 H 0 0 0 0 0 0 3.5810 2.6509 -2.1076 H 0 0 0 0 0 0 4.1337 1.6462 2.0591 H 0 0 0 0 0 0 6.3191 2.7963 2.0421 H 0 0 0 0 0 0 -2.1671 1.3401 0.1763 H 0 0 0 0 0 0 -1.4325 2.8782 0.2350 H 0 0 0 0 0 0 0.9898 -2.6659 0.7701 H 0 0 0 0 0 0 0.6818 -2.6265 -0.9760 H 0 0 0 0 0 0 2.9437 -2.6507 -1.4755 H 0 0 0 0 0 0 3.2420 -3.1699 0.1684 H 0 0 0 0 0 0 4.1584 -0.7310 -1.0046 H 0 0 0 0 0 0 4.0475 -0.9966 0.7410 H 0 0 0 0 0 0 -0.0470 -0.0424 0.0071 N 0 3 0 0 0 0 -0.9042 -0.6003 0.0093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 34 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03861873 > 50.2652 > 9.25158e-05 > 1 > ZINC03861873-1953 $$$$ ZINC03861874 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.2493 4.0467 1.0757 C 0 0 0 0 0 0 7.4564 3.9293 -0.0973 O 0 0 0 0 0 0 6.2402 3.2924 -0.0033 C 0 0 0 0 0 0 5.4708 3.2156 -1.1795 C 0 0 0 0 0 0 4.2137 2.5824 -1.1800 C 0 0 0 0 0 0 3.6976 2.0120 0.0028 C 0 0 0 0 0 0 4.4688 2.0838 1.1826 C 0 0 0 0 0 0 5.7270 2.7177 1.1845 C 0 0 0 0 0 0 2.3830 1.3443 0.0037 C 0 0 0 0 0 0 2.3087 -0.0608 -0.0947 C 0 0 0 0 0 0 1.0897 -0.7166 -0.0985 C 0 0 0 0 0 0 -0.0858 1.3196 0.0916 C 0 0 0 0 0 0 1.1461 2.0466 0.1001 C 0 0 0 0 0 0 1.1430 3.5021 0.2124 C 0 0 0 0 0 0 1.1241 4.6529 0.3017 N 0 0 0 0 0 0 -1.2994 1.9003 0.1779 N 0 0 0 0 0 0 1.2295 -2.2097 -0.2136 C 0 0 0 0 0 0 2.7448 -2.4022 -0.4690 C 0 0 0 0 0 0 3.4470 -1.0441 -0.2103 C 0 0 0 0 0 0 7.7320 4.6115 1.8525 H 0 0 0 0 0 0 8.5315 3.0681 1.4662 H 0 0 0 0 0 0 9.1680 4.5824 0.8365 H 0 0 0 0 0 0 5.8562 3.6509 -2.0910 H 0 0 0 0 0 0 3.6509 2.5392 -2.1015 H 0 0 0 0 0 0 4.1000 1.6510 2.1016 H 0 0 0 0 0 0 6.2826 2.7510 2.1099 H 0 0 0 0 0 0 -2.1652 1.3806 0.1694 H 0 0 0 0 0 0 -1.4067 2.9056 0.2536 H 0 0 0 0 0 0 0.9247 -2.6846 0.7201 H 0 0 0 0 0 0 0.6244 -2.6145 -1.0263 H 0 0 0 0 0 0 2.8874 -2.6704 -1.5171 H 0 0 0 0 0 0 3.1710 -3.2150 0.1210 H 0 0 0 0 0 0 4.1295 -0.7762 -1.0186 H 0 0 0 0 0 0 4.0113 -1.0633 0.7233 H 0 0 0 0 0 0 -0.0664 -0.0337 -0.0070 N 0 3 0 0 0 0 -0.9325 -0.5777 -0.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03861874 > 53.0023 > 5.89476e-05 > 1 > ZINC03861874-1954 $$$$ ZINC03861875 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.4572 2.7583 -0.0442 C 0 0 0 0 0 0 6.0252 3.0777 -0.4218 C 0 0 0 0 0 0 5.7184 4.2924 -1.0652 C 0 0 0 0 0 0 4.3865 4.5931 -1.4038 C 0 0 0 0 0 0 3.3535 3.6832 -1.1098 C 0 0 0 0 0 0 3.6533 2.4424 -0.4841 C 0 0 0 0 0 0 4.9946 2.1595 -0.1337 C 0 0 0 0 0 0 2.5990 1.4276 -0.1852 C 0 0 0 0 0 0 1.4682 1.8496 0.2536 N 0 0 0 0 0 0 0.2710 1.0553 0.5496 C 0 0 0 0 0 0 0.4114 -0.4846 0.6104 C 0 0 0 0 0 0 0.7245 -1.0360 -0.6937 N 0 0 0 0 0 0 1.8617 -0.8023 -1.2178 C 0 0 0 0 0 0 2.9209 -0.0480 -0.4237 C 0 0 0 0 0 0 2.1530 -1.2764 -2.5694 C 0 0 0 0 0 0 3.1418 -0.9564 -3.4628 C 0 0 0 0 0 0 2.9060 -1.7373 -4.6292 C 0 0 0 0 0 0 1.7871 -2.4752 -4.3675 C 0 0 0 0 0 0 1.3159 -2.2052 -3.1202 O 0 0 0 0 0 0 2.0745 4.0298 -1.4382 O 0 0 0 0 0 0 7.9422 2.1979 -0.8437 H 0 0 0 0 0 0 8.0279 3.6714 0.1290 H 0 0 0 0 0 0 7.4966 2.1620 0.8679 H 0 0 0 0 0 0 6.4982 5.0043 -1.2950 H 0 0 0 0 0 0 4.1519 5.5311 -1.8858 H 0 0 0 0 0 0 5.2414 1.2348 0.3670 H 0 0 0 0 0 0 -0.5052 1.3074 -0.1749 H 0 0 0 0 0 0 -0.1229 1.3883 1.5107 H 0 0 0 0 0 0 1.1107 -0.8042 1.3846 H 0 0 0 0 0 0 -0.5477 -0.8970 0.9265 H 0 0 0 0 0 0 3.1104 -0.5422 0.5281 H 0 0 0 0 0 0 3.8632 -0.1249 -0.9627 H 0 0 0 0 0 0 3.9346 -0.2404 -3.3049 H 0 0 0 0 0 0 3.4770 -1.7528 -5.5464 H 0 0 0 0 0 0 1.2147 -3.2013 -4.9273 H 0 0 0 0 0 0 1.4739 3.4452 -0.9803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03861875 > 40.5331 > 0.000130102 > 1 > ZINC03861875-1955 $$$$ ZINC03861876 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1482 1.1660 -0.3051 C 0 0 0 0 0 0 -1.1201 1.7940 -0.4812 C 0 0 0 0 0 0 -1.1601 3.0609 0.0448 C 0 0 0 0 0 0 0.3636 3.5101 0.7659 S 0 0 0 0 0 0 1.0506 1.9642 0.3491 C 0 0 0 0 0 0 -2.2637 4.0218 0.0693 C 0 0 0 0 0 0 -2.3943 5.0061 -0.9558 C 0 0 0 0 0 0 -3.4623 5.9376 -0.8558 C 0 0 0 0 0 0 -4.2684 4.9350 1.1482 C 0 0 0 0 0 0 -3.2140 3.9863 1.1283 C 0 0 0 0 0 0 -3.1125 2.9854 2.1888 C 0 0 0 0 0 0 -3.0467 2.2004 3.0331 N 0 0 0 0 0 0 -5.2225 4.9860 2.0996 N 0 0 0 0 0 0 -3.7646 6.9987 -1.9000 C 0 0 0 0 0 0 -4.6286 6.4586 -3.0644 C 0 0 0 0 0 0 -4.4667 4.9545 -3.3945 C 0 0 0 0 0 0 -3.1245 4.5317 -4.0270 C 0 0 0 0 0 0 -1.8531 5.2712 -3.5653 C 0 0 0 0 0 0 -1.3666 5.0669 -2.1073 C 0 0 0 0 0 0 0.3528 0.1640 -0.6584 H 0 0 0 0 0 0 -1.9404 1.2977 -0.9806 H 0 0 0 0 0 0 2.0762 1.7370 0.6134 H 0 0 0 0 0 0 -5.2322 4.3381 2.8794 H 0 0 0 0 0 0 -5.9607 5.6747 2.1105 H 0 0 0 0 0 0 -4.2826 7.8388 -1.4351 H 0 0 0 0 0 0 -2.8338 7.4401 -2.2507 H 0 0 0 0 0 0 -4.4823 7.0701 -3.9560 H 0 0 0 0 0 0 -5.6738 6.6013 -2.7871 H 0 0 0 0 0 0 -5.2590 4.6725 -4.0903 H 0 0 0 0 0 0 -4.6666 4.3455 -2.5131 H 0 0 0 0 0 0 -3.2079 4.6879 -5.1041 H 0 0 0 0 0 0 -2.9899 3.4557 -3.9072 H 0 0 0 0 0 0 -1.9522 6.3283 -3.8016 H 0 0 0 0 0 0 -1.0357 4.9600 -4.2183 H 0 0 0 0 0 0 -0.6461 5.8493 -1.8650 H 0 0 0 0 0 0 -0.7769 4.1527 -2.1352 H 0 0 0 0 0 0 -4.3434 5.8525 0.1635 N 0 3 0 0 0 0 -5.1047 6.5344 0.1544 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 37 2 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03861876 > 54.7459 > 0.000171961 > 1 > ZINC03861876-1956 $$$$ ZINC03861881 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.2527 0.6291 -0.4453 C 0 0 0 0 0 0 -4.3024 1.3650 -1.0303 C 0 0 0 0 0 0 -4.3240 1.5794 -2.4201 C 0 0 0 0 0 0 -3.2944 1.0580 -3.2239 C 0 0 0 0 0 0 -2.2447 0.3224 -2.6385 C 0 0 0 0 0 0 -2.2134 0.0985 -1.2428 C 0 0 0 0 0 0 -1.1119 -0.6731 -0.6249 C 0 0 0 0 0 0 0.0000 -0.0010 -0.0355 C 0 0 0 0 0 0 1.0147 -0.7823 0.5884 C 0 0 0 0 0 0 -0.1050 -2.8131 0.0249 C 0 0 0 0 0 0 -1.1573 -2.0948 -0.5968 C 0 0 0 0 0 0 -2.2809 -2.8136 -1.1937 C 0 0 0 0 0 0 -3.1618 -3.3946 -1.6616 N 0 0 0 0 0 0 -0.0513 -4.1583 0.1063 N 0 0 0 0 0 0 2.2442 -0.2356 1.3118 C 0 0 0 0 0 0 1.9653 1.0131 2.1549 C 0 0 0 0 0 0 2.0451 2.3081 1.3385 C 0 0 0 0 0 0 1.4277 2.1926 -0.0617 C 0 0 0 0 0 0 0.0388 1.5385 -0.0708 C 0 0 0 0 0 0 -5.3298 2.2867 -2.9812 F 0 0 0 0 0 0 -3.2530 0.4771 0.6248 H 0 0 0 0 0 0 -5.0966 1.7694 -0.4188 H 0 0 0 0 0 0 -3.3173 1.2274 -4.2912 H 0 0 0 0 0 0 -1.4617 -0.0670 -3.2735 H 0 0 0 0 0 0 -0.7781 -4.7464 -0.2862 H 0 0 0 0 0 0 0.7037 -4.6597 0.5519 H 0 0 0 0 0 0 2.6258 -1.0049 1.9849 H 0 0 0 0 0 0 3.0474 -0.0516 0.5963 H 0 0 0 0 0 0 1.0006 0.9218 2.6563 H 0 0 0 0 0 0 2.7052 1.0811 2.9541 H 0 0 0 0 0 0 1.5588 3.1103 1.8964 H 0 0 0 0 0 0 3.0880 2.6125 1.2338 H 0 0 0 0 0 0 2.0958 1.6783 -0.7539 H 0 0 0 0 0 0 1.3382 3.2067 -0.4559 H 0 0 0 0 0 0 -0.4387 1.8883 -0.9861 H 0 0 0 0 0 0 -0.5681 1.9311 0.7465 H 0 0 0 0 0 0 0.9133 -2.1293 0.5838 N 0 3 0 0 0 0 1.6727 -2.6354 1.0447 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03861881 > 53.9271 > 8.63711e-05 > 1 > ZINC03861881-1957 $$$$ ZINC03861882 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0812 -0.7573 -1.3161 C 0 0 0 0 0 0 -0.0357 -2.1656 -1.3360 C 0 0 0 0 0 0 0.1437 -2.8824 -0.1393 C 0 0 0 0 0 0 0.2784 -2.1896 1.0773 C 0 0 0 0 0 0 0.2326 -0.7814 1.0970 C 0 0 0 0 0 0 0.0503 -0.0506 -0.0992 C 0 0 0 0 0 0 0.0044 1.4277 -0.0772 C 0 0 0 0 0 0 1.1939 2.1989 -0.2414 C 0 0 0 0 0 0 1.0845 3.6148 -0.2324 C 0 0 0 0 0 0 -1.2668 3.5195 0.1265 C 0 0 0 0 0 0 -1.2362 2.1013 0.1085 C 0 0 0 0 0 0 -2.4730 1.3426 0.2825 C 0 0 0 0 0 0 -3.4577 0.7564 0.4213 N 0 0 0 0 0 0 -2.3855 4.2512 0.3044 N 0 0 0 0 0 0 2.2744 4.5559 -0.3138 C 0 0 0 0 0 0 2.9264 4.8078 1.0669 C 0 0 0 0 0 0 2.7996 3.6631 2.1025 C 0 0 0 0 0 0 3.6065 2.3794 1.8137 C 0 0 0 0 0 0 3.7929 1.9679 0.3397 C 0 0 0 0 0 0 2.5517 1.4981 -0.4622 C 0 0 0 0 0 0 0.1895 -4.2330 -0.1587 F 0 0 0 0 0 0 -0.2171 -0.2246 -2.2467 H 0 0 0 0 0 0 -0.1375 -2.7049 -2.2671 H 0 0 0 0 0 0 0.4175 -2.7471 1.9928 H 0 0 0 0 0 0 0.3424 -0.2668 2.0411 H 0 0 0 0 0 0 -2.3945 5.2610 0.3112 H 0 0 0 0 0 0 -3.2926 3.8172 0.4348 H 0 0 0 0 0 0 2.9914 4.1759 -1.0391 H 0 0 0 0 0 0 1.9639 5.5112 -0.7399 H 0 0 0 0 0 0 3.9687 5.1049 0.9417 H 0 0 0 0 0 0 2.4324 5.6754 1.5063 H 0 0 0 0 0 0 3.1283 4.0443 3.0711 H 0 0 0 0 0 0 1.7522 3.4103 2.2662 H 0 0 0 0 0 0 4.6056 2.5233 2.2294 H 0 0 0 0 0 0 3.1833 1.5481 2.3795 H 0 0 0 0 0 0 4.3158 2.7651 -0.1845 H 0 0 0 0 0 0 4.5178 1.1521 0.3122 H 0 0 0 0 0 0 2.4691 0.4322 -0.2598 H 0 0 0 0 0 0 2.7827 1.5540 -1.5268 H 0 0 0 0 0 0 -0.1158 4.2006 -0.0389 N 0 3 0 0 0 0 -0.1154 5.2226 -0.0110 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 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 3 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 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03861882 > 56.7909 > 0.000106085 > 1 > ZINC03861882-1958 $$$$ ZINC03861883 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5156 -5.9754 1.0044 C 0 0 0 0 0 0 1.4636 -4.6397 0.3413 C 0 0 0 0 0 0 1.4992 -4.3668 -1.0026 C 0 0 0 0 0 0 1.4270 -2.9727 -1.2935 C 0 0 0 0 0 0 1.3336 -2.2019 -0.1631 C 0 0 0 0 0 0 1.3402 -3.1772 1.2831 S 0 0 0 0 0 0 1.2457 -0.7461 -0.0373 C 0 0 0 0 0 0 2.4267 0.0519 -0.0902 C 0 0 0 0 0 0 2.2921 1.4673 -0.0023 C 0 0 0 0 0 0 -0.0778 1.2983 0.2282 C 0 0 0 0 0 0 -0.0184 -0.1145 0.1259 C 0 0 0 0 0 0 -1.2477 -0.9038 0.1772 C 0 0 0 0 0 0 -2.2275 -1.5133 0.2190 N 0 0 0 0 0 0 -1.2199 1.9972 0.3891 N 0 0 0 0 0 0 3.4332 2.4788 -0.0915 C 0 0 0 0 0 0 4.4947 2.1267 -1.1390 C 0 0 0 0 0 0 5.5690 1.1769 -0.5968 C 0 0 0 0 0 0 5.0130 0.0730 0.3128 C 0 0 0 0 0 0 3.7878 -0.6470 -0.2682 C 0 0 0 0 0 0 2.3344 -6.0218 1.7230 H 0 0 0 0 0 0 0.5873 -6.1796 1.5388 H 0 0 0 0 0 0 1.6646 -6.7739 0.2768 H 0 0 0 0 0 0 1.5737 -5.1147 -1.7804 H 0 0 0 0 0 0 1.4462 -2.5978 -2.3070 H 0 0 0 0 0 0 -2.1203 1.5365 0.4606 H 0 0 0 0 0 0 -1.2504 3.0030 0.4720 H 0 0 0 0 0 0 3.0189 3.4515 -0.3611 H 0 0 0 0 0 0 3.8862 2.6185 0.8914 H 0 0 0 0 0 0 4.0210 1.7170 -2.0325 H 0 0 0 0 0 0 4.9958 3.0393 -1.4656 H 0 0 0 0 0 0 6.1076 0.7335 -1.4361 H 0 0 0 0 0 0 6.3130 1.7459 -0.0365 H 0 0 0 0 0 0 5.8117 -0.6576 0.4541 H 0 0 0 0 0 0 4.7941 0.4490 1.3132 H 0 0 0 0 0 0 3.7605 -1.6161 0.2299 H 0 0 0 0 0 0 3.9434 -0.8636 -1.3262 H 0 0 0 0 0 0 1.0648 2.0104 0.1540 N 0 3 0 0 0 0 1.0327 3.0302 0.2147 H 0 0 0 0 0 0 1 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03861883 > 49.1848 > 0.000170783 > 1 > ZINC03861883-1959 $$$$ ZINC03861885 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.3364 -0.7145 -0.3505 C 0 0 0 0 0 0 -5.0082 0.0059 -0.2341 C 0 0 0 0 0 0 -4.0405 -0.1262 -1.2488 C 0 0 0 0 0 0 -2.8050 0.5395 -1.1372 C 0 0 0 0 0 0 -2.5168 1.3397 -0.0090 C 0 0 0 0 0 0 -3.4956 1.4693 1.0006 C 0 0 0 0 0 0 -4.7325 0.8055 0.8921 C 0 0 0 0 0 0 -1.2280 2.0448 0.1115 C 0 0 0 0 0 0 -1.2229 3.4493 -0.0227 C 0 0 0 0 0 0 -0.0188 4.1755 0.0834 C 0 0 0 0 0 0 1.1942 2.1543 0.4631 C 0 0 0 0 0 0 0.0043 1.3826 0.3624 C 0 0 0 0 0 0 0.0464 -0.0681 0.5262 C 0 0 0 0 0 0 0.0966 -1.2141 0.6570 N 0 0 0 0 0 0 2.4141 1.6310 0.6991 N 0 0 0 0 0 0 0.0891 5.7002 -0.0515 C 0 0 0 0 0 0 0.6535 6.2901 1.2549 C 0 0 0 0 0 0 1.0190 6.0444 -1.2305 C 0 0 0 0 0 0 -1.2791 6.3610 -0.3180 C 0 0 0 0 0 0 -6.2660 -1.7097 0.0896 H 0 0 0 0 0 0 -7.1261 -0.1674 0.1657 H 0 0 0 0 0 0 -6.6329 -0.8225 -1.3944 H 0 0 0 0 0 0 -4.2442 -0.7399 -2.1157 H 0 0 0 0 0 0 -2.0791 0.4272 -1.9299 H 0 0 0 0 0 0 -3.3038 2.0777 1.8732 H 0 0 0 0 0 0 -5.4696 0.9096 1.6766 H 0 0 0 0 0 0 -2.1643 3.9474 -0.2142 H 0 0 0 0 0 0 2.5516 0.6343 0.8242 H 0 0 0 0 0 0 3.2528 2.1881 0.7737 H 0 0 0 0 0 0 1.6536 5.9192 1.4785 H 0 0 0 0 0 0 0.7230 7.3777 1.2014 H 0 0 0 0 0 0 0.0166 6.0483 2.1069 H 0 0 0 0 0 0 0.6449 5.6259 -2.1659 H 0 0 0 0 0 0 1.1011 7.1235 -1.3690 H 0 0 0 0 0 0 2.0304 5.6657 -1.0842 H 0 0 0 0 0 0 -1.9850 6.1781 0.4933 H 0 0 0 0 0 0 -1.1821 7.4439 -0.4105 H 0 0 0 0 0 0 -1.7288 6.0067 -1.2467 H 0 0 0 0 0 0 1.1253 3.4968 0.3191 N 0 3 0 0 0 0 1.9689 4.0702 0.3872 H 0 0 0 0 0 0 1 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 9 27 1 0 0 0 10 16 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 39 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03861885 > 16.9442 > 0.000109124 > 1 > ZINC03861885-1960 $$$$ ZINC03861910 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.8535 -0.1928 0.8770 C 0 0 0 0 0 0 -5.6596 0.5107 1.2143 C 0 0 0 0 0 0 -4.9081 0.8362 0.1132 C 0 0 0 0 0 0 -5.6588 0.2900 -1.3651 S 0 0 0 0 0 0 -6.9927 -0.3879 -0.4729 C 0 0 0 0 0 0 -3.6339 1.5539 0.0405 C 0 0 0 0 0 0 -3.6092 2.9794 0.0785 C 0 0 0 0 0 0 -2.3456 3.6361 0.0446 C 0 0 0 0 0 0 -1.1885 1.5537 -0.1058 C 0 0 0 0 0 0 -2.4098 0.8356 -0.0549 C 0 0 0 0 0 0 -2.4006 -0.6258 -0.0893 C 0 0 0 0 0 0 -2.3765 -1.7800 -0.1170 N 0 0 0 0 0 0 0.0256 0.9744 -0.2007 N 0 0 0 0 0 0 -2.1222 5.1449 0.1278 C 0 0 0 0 0 0 -3.0449 5.8551 1.1239 C 0 0 0 0 0 0 -4.3984 6.2330 0.5112 C 0 0 0 0 0 0 -4.9774 5.1557 -0.4158 C 0 0 0 0 0 0 -4.9432 3.7424 0.1832 C 0 0 0 0 0 0 -7.5598 -0.5278 1.6250 H 0 0 0 0 0 0 -5.4036 0.7462 2.2378 H 0 0 0 0 0 0 -7.7969 -0.8898 -0.9970 H 0 0 0 0 0 0 0.1320 -0.0325 -0.2549 H 0 0 0 0 0 0 0.8893 1.4953 -0.2466 H 0 0 0 0 0 0 -1.0949 5.3300 0.4454 H 0 0 0 0 0 0 -2.2038 5.5898 -0.8653 H 0 0 0 0 0 0 -3.1742 5.2446 2.0190 H 0 0 0 0 0 0 -2.5681 6.7759 1.4638 H 0 0 0 0 0 0 -5.1034 6.4525 1.3149 H 0 0 0 0 0 0 -4.2988 7.1607 -0.0552 H 0 0 0 0 0 0 -6.0168 5.4262 -0.6108 H 0 0 0 0 0 0 -4.4947 5.1657 -1.3940 H 0 0 0 0 0 0 -5.7161 3.1861 -0.3472 H 0 0 0 0 0 0 -5.2609 3.7665 1.2266 H 0 0 0 0 0 0 -1.2160 2.9007 -0.0483 N 0 3 0 0 0 0 -0.3409 3.4281 -0.0723 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03861910 > 51.8364 > 7.13289e-05 > 1 > ZINC03861910-1961 $$$$ ZINC03861911 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0234 0.0123 -0.3627 C 0 0 0 0 0 0 0.0390 1.3797 -0.3094 C 0 0 0 0 0 0 1.6114 1.9336 0.1864 S 0 0 0 0 0 0 2.1815 0.2939 0.3200 C 0 0 0 0 0 0 1.2069 -0.6196 0.0018 C 0 0 0 0 0 0 1.3304 -2.0836 0.0034 C 0 0 0 0 0 0 1.6914 -2.7806 -1.1875 C 0 0 0 0 0 0 1.7608 -4.1983 -1.1299 C 0 0 0 0 0 0 1.2004 -4.2233 1.1866 C 0 0 0 0 0 0 1.0857 -2.8100 1.2015 C 0 0 0 0 0 0 0.7217 -2.1174 2.4361 C 0 0 0 0 0 0 0.4336 -1.5861 3.4198 N 0 0 0 0 0 0 1.0000 -5.0099 2.2633 N 0 0 0 0 0 0 2.1912 -5.0758 -2.2929 C 0 0 0 0 0 0 3.7285 -5.2189 -2.3934 C 0 0 0 0 0 0 4.5615 -4.0230 -1.8705 C 0 0 0 0 0 0 4.5011 -2.7279 -2.7066 C 0 0 0 0 0 0 3.1633 -2.3800 -3.3889 C 0 0 0 0 0 0 1.9539 -2.0017 -2.4956 C 0 0 0 0 0 0 -0.9046 -0.5451 -0.6488 H 0 0 0 0 0 0 -0.7374 2.1031 -0.5282 H 0 0 0 0 0 0 3.2056 0.1222 0.6237 H 0 0 0 0 0 0 1.0804 -6.0162 2.2402 H 0 0 0 0 0 0 0.7463 -4.6237 3.1660 H 0 0 0 0 0 0 1.7534 -4.6991 -3.2151 H 0 0 0 0 0 0 1.7496 -6.0684 -2.1912 H 0 0 0 0 0 0 4.0160 -5.4759 -3.4140 H 0 0 0 0 0 0 4.0153 -6.0805 -1.7892 H 0 0 0 0 0 0 5.6071 -4.3327 -1.8233 H 0 0 0 0 0 0 4.3085 -3.8044 -0.8333 H 0 0 0 0 0 0 5.2470 -2.8158 -3.4988 H 0 0 0 0 0 0 4.8344 -1.8865 -2.0973 H 0 0 0 0 0 0 2.9040 -3.1729 -4.0870 H 0 0 0 0 0 0 3.3436 -1.5323 -4.0527 H 0 0 0 0 0 0 1.0454 -2.0508 -3.0973 H 0 0 0 0 0 0 2.0845 -0.9419 -2.2843 H 0 0 0 0 0 0 1.5314 -4.8420 0.0350 N 0 3 0 0 0 0 1.6319 -5.8590 0.0103 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 37 2 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03861911 > 50.7028 > 0.000156399 > 1 > ZINC03861911-1962 $$$$ ZINC03861912 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2052 -0.7612 -0.0747 C 0 0 0 0 0 0 0.0355 -0.0710 0.2926 C 0 0 0 0 0 0 0.0242 1.3371 0.3083 C 0 0 0 0 0 0 1.1801 2.0698 -0.0442 C 0 0 0 0 0 0 2.3494 1.3656 -0.4088 C 0 0 0 0 0 0 2.3630 -0.0425 -0.4248 C 0 0 0 0 0 0 1.1704 3.5482 -0.0281 C 0 0 0 0 0 0 1.6709 4.2625 1.1009 C 0 0 0 0 0 0 1.6846 5.6860 1.0541 C 0 0 0 0 0 0 0.7027 5.6927 -1.1208 C 0 0 0 0 0 0 0.6768 4.2757 -1.1463 C 0 0 0 0 0 0 0.1547 3.5753 -2.3181 C 0 0 0 0 0 0 -0.2614 3.0374 -3.2511 N 0 0 0 0 0 0 0.2606 6.4757 -2.1259 N 0 0 0 0 0 0 2.2290 6.6093 2.1426 C 0 0 0 0 0 0 3.5186 6.1041 2.7981 C 0 0 0 0 0 0 3.2535 5.1324 3.9538 C 0 0 0 0 0 0 2.1121 4.1443 3.6784 C 0 0 0 0 0 0 2.2036 3.4634 2.3053 C 0 0 0 0 0 0 1.2143 -1.8427 -0.0881 H 0 0 0 0 0 0 -0.8531 -0.6256 0.5617 H 0 0 0 0 0 0 -0.8825 1.8505 0.5957 H 0 0 0 0 0 0 3.2481 1.9019 -0.6789 H 0 0 0 0 0 0 3.2610 -0.5753 -0.7064 H 0 0 0 0 0 0 0.2837 7.4848 -2.0977 H 0 0 0 0 0 0 -0.1281 6.0827 -2.9760 H 0 0 0 0 0 0 1.4586 6.7981 2.8920 H 0 0 0 0 0 0 2.4478 7.5822 1.6997 H 0 0 0 0 0 0 4.0745 6.9521 3.2012 H 0 0 0 0 0 0 4.1719 5.6555 2.0481 H 0 0 0 0 0 0 3.0151 5.6943 4.8586 H 0 0 0 0 0 0 4.1726 4.5883 4.1783 H 0 0 0 0 0 0 1.1354 4.6128 3.8067 H 0 0 0 0 0 0 2.1609 3.3757 4.4521 H 0 0 0 0 0 0 1.6336 2.5394 2.4024 H 0 0 0 0 0 0 3.2309 3.1553 2.1045 H 0 0 0 0 0 0 1.2036 6.3197 -0.0375 N 0 3 0 0 0 0 1.2376 7.3410 -0.0119 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 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03861912 > 54.054 > 0.000107044 > 1 > ZINC03861912-1963 $$$$ ZINC03861933 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.3733 -0.7971 0.1285 C 0 0 0 0 0 0 -5.0563 -0.0479 0.1037 C 0 0 0 0 0 0 -4.2547 -0.0644 -1.0541 C 0 0 0 0 0 0 -3.0289 0.6279 -1.0743 C 0 0 0 0 0 0 -2.5844 1.3397 0.0624 C 0 0 0 0 0 0 -3.3978 1.3539 1.2167 C 0 0 0 0 0 0 -4.6244 0.6631 1.2402 C 0 0 0 0 0 0 -1.3051 2.0718 0.0463 C 0 0 0 0 0 0 -1.3441 3.4823 0.0418 C 0 0 0 0 0 0 -0.1522 4.2267 0.0234 C 0 0 0 0 0 0 1.1431 2.2280 0.0274 C 0 0 0 0 0 0 -0.0355 1.4306 0.0418 C 0 0 0 0 0 0 0.0576 -0.0267 0.0639 C 0 0 0 0 0 0 0.1481 -1.1776 0.0800 N 0 0 0 0 0 0 2.3936 1.7238 0.0230 N 0 0 0 0 0 0 -0.1144 5.7224 0.0132 C 0 0 0 0 0 0 -0.9690 6.5075 -0.9552 C 0 0 0 0 0 0 0.5279 6.4651 -1.1357 C 0 0 0 0 0 0 -6.2179 -1.8229 0.4642 H 0 0 0 0 0 0 -7.0835 -0.3200 0.8046 H 0 0 0 0 0 0 -6.8254 -0.8269 -0.8635 H 0 0 0 0 0 0 -4.5787 -0.6096 -1.9302 H 0 0 0 0 0 0 -2.4323 0.6049 -1.9751 H 0 0 0 0 0 0 -3.0846 1.8928 2.0997 H 0 0 0 0 0 0 -5.2333 0.6783 2.1339 H 0 0 0 0 0 0 -2.3009 3.9909 0.0451 H 0 0 0 0 0 0 2.5659 0.7247 0.0340 H 0 0 0 0 0 0 3.2243 2.2979 0.0182 H 0 0 0 0 0 0 0.0069 6.1272 1.0172 H 0 0 0 0 0 0 -1.5701 5.9610 -1.6797 H 0 0 0 0 0 0 -1.3931 7.4505 -0.6144 H 0 0 0 0 0 0 1.0712 7.3820 -0.9136 H 0 0 0 0 0 0 0.9081 5.8882 -1.9767 H 0 0 0 0 0 0 1.0302 3.5764 0.0189 N 0 3 0 0 0 0 1.8655 4.1669 0.0047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 16 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 34 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03861933 > 35.2685 > 4.93388e-05 > 1 > ZINC03861933-1964 $$$$ ZINC03861936 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0655 5.6922 -0.2993 C 0 0 0 0 0 0 0.0261 4.1855 -0.1372 C 0 0 0 0 0 0 -1.1792 3.4612 -0.1316 C 0 0 0 0 0 0 -1.1656 2.0577 0.0180 C 0 0 0 0 0 0 0.0891 1.4050 0.1688 C 0 0 0 0 0 0 1.2810 2.1827 0.1580 C 0 0 0 0 0 0 2.5186 1.6650 0.2938 N 0 0 0 0 0 0 0.1528 -0.0435 0.3443 C 0 0 0 0 0 0 0.2201 -1.1878 0.4828 N 0 0 0 0 0 0 -2.4554 1.3442 0.0165 C 0 0 0 0 0 0 -2.8352 0.5324 -1.0749 C 0 0 0 0 0 0 -4.0704 -0.1428 -1.0715 C 0 0 0 0 0 0 -4.9501 -0.0132 0.0232 C 0 0 0 0 0 0 -4.5796 0.8022 1.1118 C 0 0 0 0 0 0 -3.3434 1.4761 1.1060 C 0 0 0 0 0 0 -6.2867 -0.7439 0.0354 C 0 0 0 0 0 0 -7.1977 -0.2705 -1.1069 C 0 0 0 0 0 0 -6.0947 -2.2676 0.0143 C 0 0 0 0 0 0 0.6365 5.9716 -1.1858 H 0 0 0 0 0 0 -0.9382 6.1060 -0.4077 H 0 0 0 0 0 0 0.5262 6.1635 0.5700 H 0 0 0 0 0 0 -2.1278 3.9723 -0.2482 H 0 0 0 0 0 0 2.6697 0.6701 0.4172 H 0 0 0 0 0 0 3.3591 2.2246 0.2895 H 0 0 0 0 0 0 -2.1814 0.4181 -1.9277 H 0 0 0 0 0 0 -4.3430 -0.7638 -1.9134 H 0 0 0 0 0 0 -5.2435 0.9123 1.9581 H 0 0 0 0 0 0 -3.0812 2.0940 1.9531 H 0 0 0 0 0 0 -6.7931 -0.4988 0.9706 H 0 0 0 0 0 0 -6.7711 -0.4921 -2.0852 H 0 0 0 0 0 0 -8.1730 -0.7559 -1.0569 H 0 0 0 0 0 0 -7.3655 0.8056 -1.0531 H 0 0 0 0 0 0 -5.4857 -2.5967 0.8569 H 0 0 0 0 0 0 -7.0525 -2.7844 0.0821 H 0 0 0 0 0 0 -5.6051 -2.6029 -0.9001 H 0 0 0 0 0 0 1.1954 3.5254 0.0056 N 0 3 0 0 0 0 2.0443 4.0963 -0.0047 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 36 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 2 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 3 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 16 18 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03861936 > 34.6492 > 0.000106713 > 1 > ZINC03861936-1965 $$$$ ZINC03861937 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3946 3.0771 2.3057 C 0 0 0 0 0 0 -0.1467 2.6503 0.9396 N 0 0 0 0 0 0 0.6626 1.5853 0.5835 C 0 0 0 0 0 0 0.6572 1.4773 -0.7777 C 0 0 0 0 0 0 -0.1793 2.5068 -1.2874 C 0 0 0 0 0 0 -0.6599 3.2174 -0.2222 C 0 0 0 0 0 0 -1.5566 4.3755 -0.1794 C 0 0 0 0 0 0 -2.9710 4.1977 -0.1153 C 0 0 0 0 0 0 -3.7896 5.3591 -0.1258 C 0 0 0 0 0 0 -1.8966 6.8028 -0.2092 C 0 0 0 0 0 0 -1.0169 5.6910 -0.2242 C 0 0 0 0 0 0 0.4283 5.9033 -0.2791 C 0 0 0 0 0 0 1.5671 6.0894 -0.3201 N 0 0 0 0 0 0 -1.4917 8.0886 -0.2440 N 0 0 0 0 0 0 -5.3035 5.3368 -0.0039 C 0 0 0 0 0 0 -5.7818 5.2694 1.4657 C 0 0 0 0 0 0 -4.8441 4.5371 2.4562 C 0 0 0 0 0 0 -4.7399 3.0077 2.2899 C 0 0 0 0 0 0 -4.7562 2.4444 0.8553 C 0 0 0 0 0 0 -3.5669 2.7720 -0.0843 C 0 0 0 0 0 0 0.1318 4.0112 2.5029 H 0 0 0 0 0 0 -1.4629 3.2192 2.4689 H 0 0 0 0 0 0 -0.0372 2.3215 3.0069 H 0 0 0 0 0 0 1.1756 0.9923 1.3299 H 0 0 0 0 0 0 1.2002 0.7345 -1.3468 H 0 0 0 0 0 0 -0.4002 2.7013 -2.3275 H 0 0 0 0 0 0 -2.1286 8.8720 -0.2601 H 0 0 0 0 0 0 -0.5104 8.3360 -0.3062 H 0 0 0 0 0 0 -5.7059 4.5257 -0.6070 H 0 0 0 0 0 0 -5.7251 6.2283 -0.4706 H 0 0 0 0 0 0 -6.7922 4.8605 1.5131 H 0 0 0 0 0 0 -5.8697 6.2949 1.8266 H 0 0 0 0 0 0 -5.2022 4.7317 3.4688 H 0 0 0 0 0 0 -3.8486 4.9798 2.4421 H 0 0 0 0 0 0 -5.5876 2.5631 2.8145 H 0 0 0 0 0 0 -3.8590 2.6434 2.8197 H 0 0 0 0 0 0 -5.7072 2.6885 0.3878 H 0 0 0 0 0 0 -4.8064 1.3567 0.9319 H 0 0 0 0 0 0 -3.8460 2.5106 -1.1059 H 0 0 0 0 0 0 -2.7976 2.0494 0.1820 H 0 0 0 0 0 0 -3.2259 6.5857 -0.1547 N 0 3 0 0 0 0 -3.8738 7.3759 -0.1294 H 0 0 0 0 0 0 1 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 5 26 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 41 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03861937 > 52.993 > 0.000106015 > 1 > ZINC03861937-1966 $$$$ ZINC03862019 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.4982 3.7874 2.6122 C 0 0 0 0 0 0 0.2920 4.3749 1.8805 C 0 0 0 0 0 0 -0.6667 3.5083 1.2999 C 0 0 0 0 0 0 -1.9438 5.3534 0.4994 C 0 0 0 0 0 0 -1.0230 6.2732 1.0666 C 0 0 0 0 0 0 0.1161 5.7834 1.7658 C 0 0 0 0 0 0 1.1048 6.7149 2.3513 C 0 0 0 0 0 0 1.0136 7.0877 3.7114 C 0 0 0 0 0 0 1.9506 7.9739 4.2774 C 0 0 0 0 0 0 2.9911 8.4962 3.4872 C 0 0 0 0 0 0 3.0939 8.1304 2.1322 C 0 0 0 0 0 0 2.1573 7.2443 1.5664 C 0 0 0 0 0 0 2.3047 6.8091 -0.0992 Cl 0 0 0 0 0 0 -1.2456 7.7108 0.9316 C 0 0 0 0 0 0 -1.4336 8.8442 0.8190 N 0 0 0 0 0 0 -3.0446 5.7145 -0.1906 N 0 0 0 0 0 0 -0.5902 1.9843 1.3531 C 0 0 0 0 0 0 -0.2190 1.3405 -0.0012 C 0 0 0 0 0 0 -0.3816 -0.1866 0.0542 C 0 0 0 0 0 0 1.1965 1.7147 -0.4736 C 0 0 0 0 0 0 2.2710 4.5169 2.8502 H 0 0 0 0 0 0 1.1832 3.3279 3.5497 H 0 0 0 0 0 0 1.9826 3.0228 2.0055 H 0 0 0 0 0 0 0.2216 6.6941 4.3327 H 0 0 0 0 0 0 1.8735 8.2561 5.3189 H 0 0 0 0 0 0 3.7109 9.1779 3.9195 H 0 0 0 0 0 0 3.8934 8.5319 1.5253 H 0 0 0 0 0 0 -3.6760 5.0513 -0.6161 H 0 0 0 0 0 0 -3.2671 6.6876 -0.3679 H 0 0 0 0 0 0 -1.5659 1.6150 1.6735 H 0 0 0 0 0 0 0.0990 1.6457 2.1264 H 0 0 0 0 0 0 -0.9210 1.7039 -0.7529 H 0 0 0 0 0 0 0.2944 -0.6352 0.7836 H 0 0 0 0 0 0 -1.3984 -0.4722 0.3267 H 0 0 0 0 0 0 -0.1672 -0.6424 -0.9136 H 0 0 0 0 0 0 1.9576 1.3566 0.2205 H 0 0 0 0 0 0 1.4133 1.2718 -1.4469 H 0 0 0 0 0 0 1.3192 2.7928 -0.5798 H 0 0 0 0 0 0 -1.7270 4.0299 0.6475 N 0 3 0 0 0 0 -2.3799 3.3543 0.2442 H 0 0 0 0 0 0 1 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 17 1 0 0 0 3 39 2 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862019 > 42.2707 > 0.00014709 > 1 > ZINC03862019-1967 $$$$ ZINC03862064 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6601 -2.6050 1.7053 C 0 0 0 0 0 0 3.7039 -1.6274 1.1369 C 0 0 0 0 0 0 5.0969 -2.2769 1.1318 C 0 0 0 0 0 0 3.3407 -1.1011 -0.2686 C 0 0 0 0 0 0 2.1221 -0.1911 -0.2821 C 0 0 0 0 0 0 2.2320 1.2031 -0.1360 C 0 0 0 0 0 0 1.0744 2.0115 -0.1286 C 0 0 0 0 0 0 -0.1916 1.3819 -0.2861 C 0 0 0 0 0 0 -0.2512 -0.0331 -0.4220 C 0 0 0 0 0 0 -1.3976 -0.7291 -0.5596 N 0 0 0 0 0 0 -1.4132 2.1818 -0.3101 C 0 0 0 0 0 0 -2.3859 2.8031 -0.3321 N 0 0 0 0 0 0 1.2341 3.4674 0.0520 C 0 0 0 0 0 0 1.6402 4.2740 -1.0345 C 0 0 0 0 0 0 1.7974 5.6649 -0.8778 C 0 0 0 0 0 0 1.5530 6.2639 0.3716 C 0 0 0 0 0 0 1.1545 5.4705 1.4633 C 0 0 0 0 0 0 0.9976 4.0800 1.3068 C 0 0 0 0 0 0 0.5168 3.1276 2.6661 Cl 0 0 0 0 0 0 2.9656 -2.9723 2.6864 H 0 0 0 0 0 0 1.6883 -2.1303 1.8372 H 0 0 0 0 0 0 2.5309 -3.4741 1.0592 H 0 0 0 0 0 0 3.7601 -0.7714 1.8118 H 0 0 0 0 0 0 5.8634 -1.5783 0.7939 H 0 0 0 0 0 0 5.3831 -2.6069 2.1316 H 0 0 0 0 0 0 5.1315 -3.1484 0.4767 H 0 0 0 0 0 0 3.1895 -1.9348 -0.9564 H 0 0 0 0 0 0 4.1836 -0.5388 -0.6750 H 0 0 0 0 0 0 3.2059 1.6606 -0.0092 H 0 0 0 0 0 0 -2.3028 -0.2726 -0.5514 H 0 0 0 0 0 0 -1.4308 -1.7358 -0.6303 H 0 0 0 0 0 0 1.8313 3.8310 -2.0018 H 0 0 0 0 0 0 2.1046 6.2765 -1.7158 H 0 0 0 0 0 0 1.6718 7.3320 0.4940 H 0 0 0 0 0 0 0.9691 5.9308 2.4239 H 0 0 0 0 0 0 0.8982 -0.7468 -0.4157 N 0 3 0 0 0 0 0.8744 -1.7657 -0.5042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03862064 > 42.4765 > 6.45911e-05 > 1 > ZINC03862064-1968 $$$$ ZINC03862065 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.3113 2.9641 -2.2544 C 0 0 0 0 0 0 -5.2466 2.4229 -3.0236 O 0 0 0 0 0 0 -4.2767 1.6930 -2.3752 C 0 0 0 0 0 0 -3.2496 1.1528 -3.1716 C 0 0 0 0 0 0 -2.2139 0.3929 -2.5965 C 0 0 0 0 0 0 -2.1848 0.1562 -1.2054 C 0 0 0 0 0 0 -3.2125 0.6991 -0.4043 C 0 0 0 0 0 0 -4.2499 1.4595 -0.9790 C 0 0 0 0 0 0 -1.0964 -0.6399 -0.5981 C 0 0 0 0 0 0 0.0353 0.0066 -0.0180 C 0 0 0 0 0 0 1.0392 -0.7980 0.5934 C 0 0 0 0 0 0 -0.1294 -2.8024 0.0351 C 0 0 0 0 0 0 -1.1727 -2.0601 -0.5731 C 0 0 0 0 0 0 -2.3180 -2.7538 -1.1587 C 0 0 0 0 0 0 -3.2159 -3.3165 -1.6169 N 0 0 0 0 0 0 -0.1035 -4.1486 0.1112 N 0 0 0 0 0 0 2.2871 -0.2795 1.3058 C 0 0 0 0 0 0 2.0425 0.9716 2.1560 C 0 0 0 0 0 0 2.1411 2.2678 1.3434 C 0 0 0 0 0 0 1.5084 2.1701 -0.0513 C 0 0 0 0 0 0 0.1061 1.5451 -0.0501 C 0 0 0 0 0 0 -6.8825 2.1799 -1.7558 H 0 0 0 0 0 0 -5.9460 3.6745 -1.5116 H 0 0 0 0 0 0 -6.9946 3.4999 -2.9133 H 0 0 0 0 0 0 -3.2625 1.3274 -4.2386 H 0 0 0 0 0 0 -1.4396 -0.0046 -3.2371 H 0 0 0 0 0 0 -3.2131 0.5372 0.6642 H 0 0 0 0 0 0 -5.0159 1.8554 -0.3288 H 0 0 0 0 0 0 -0.8455 -4.7190 -0.2790 H 0 0 0 0 0 0 0.6471 -4.6680 0.5432 H 0 0 0 0 0 0 2.6597 -1.0590 1.9722 H 0 0 0 0 0 0 3.0865 -0.1094 0.5826 H 0 0 0 0 0 0 1.0809 0.8985 2.6664 H 0 0 0 0 0 0 2.7914 1.0213 2.9482 H 0 0 0 0 0 0 1.6763 3.0776 1.9086 H 0 0 0 0 0 0 3.1890 2.5512 1.2299 H 0 0 0 0 0 0 2.1591 1.6445 -0.7516 H 0 0 0 0 0 0 1.4362 3.1871 -0.4414 H 0 0 0 0 0 0 -0.3718 1.9071 -0.9604 H 0 0 0 0 0 0 -0.4859 1.9481 0.7731 H 0 0 0 0 0 0 0.9091 -2.1425 0.5859 N 0 3 0 0 0 0 1.6622 -2.6663 1.0372 H 0 0 0 0 0 0 1 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 2 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03862065 > 54.0185 > 7.2429e-05 > 1 > ZINC03862065-1969 $$$$ ZINC03862142 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2311 4.2962 1.3289 C 0 0 0 0 0 0 1.2848 3.5842 0.6989 O 0 0 0 0 0 0 1.1637 2.2173 0.5566 C 0 0 0 0 0 0 0.0430 1.4787 1.0106 C 0 0 0 0 0 0 -0.0152 0.0854 0.8306 C 0 0 0 0 0 0 1.0373 -0.5935 0.1869 C 0 0 0 0 0 0 2.1602 0.1346 -0.2520 C 0 0 0 0 0 0 2.2308 1.5400 -0.0780 C 0 0 0 0 0 0 3.2985 2.3081 -0.4958 O 0 0 0 0 0 0 4.3742 1.6685 -1.1651 C 0 0 0 0 0 0 0.9994 -2.0499 0.0106 C 0 0 0 0 0 0 0.0184 -2.7783 -0.5606 C 0 0 0 0 0 0 -1.2026 -2.3819 -1.2847 C 0 0 0 0 0 0 -1.7241 -1.1339 -1.6791 C 0 0 0 0 0 0 -2.9468 -1.1135 -2.3897 C 0 0 0 0 0 0 -3.6217 -2.3181 -2.7072 C 0 0 0 0 0 0 -3.0767 -3.5651 -2.3274 C 0 0 0 0 0 0 -1.8626 -3.5551 -1.6207 C 0 0 0 0 0 0 -1.0720 -4.7132 -1.1510 C 0 0 0 0 0 0 -1.3557 -5.9008 -1.2809 O 0 0 0 0 0 0 0.0092 -4.1806 -0.5696 N 0 0 0 0 0 0 0.4821 5.3565 1.3575 H 0 0 0 0 0 0 -0.7047 4.1943 0.7778 H 0 0 0 0 0 0 0.0851 3.9648 2.3578 H 0 0 0 0 0 0 -0.7877 1.9582 1.5038 H 0 0 0 0 0 0 -0.8756 -0.4629 1.1874 H 0 0 0 0 0 0 2.9598 -0.4081 -0.7310 H 0 0 0 0 0 0 4.0409 1.1837 -2.0837 H 0 0 0 0 0 0 5.1200 2.4146 -1.4390 H 0 0 0 0 0 0 4.8632 0.9346 -0.5232 H 0 0 0 0 0 0 1.8151 -2.5771 0.4843 H 0 0 0 0 0 0 -1.2076 -0.2110 -1.4667 H 0 0 0 0 0 0 -3.3668 -0.1680 -2.7009 H 0 0 0 0 0 0 -4.5530 -2.2847 -3.2544 H 0 0 0 0 0 0 -3.5647 -4.4972 -2.5747 H 0 0 0 0 0 0 0.7368 -4.7345 -0.1493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC03862142 > 34.2454 > 5.43814e-05 > 1 > ZINC03862142-1970 $$$$ ZINC03862151 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8514 -1.0665 2.6280 C 0 0 0 0 0 0 2.3871 -2.3932 2.5659 C 0 0 0 0 0 0 1.0061 -2.6493 2.4792 C 0 0 0 0 0 0 0.0893 -1.5809 2.4555 C 0 0 0 0 0 0 0.5449 -0.2421 2.5199 C 0 0 0 0 0 0 1.9343 0.0021 2.6046 C 0 0 0 0 0 0 -0.4093 0.8879 2.4953 C 0 0 0 0 0 0 -0.6950 1.5505 1.2709 C 0 0 0 0 0 0 -1.6071 2.6325 1.2646 C 0 0 0 0 0 0 -1.9827 2.4144 3.6043 C 0 0 0 0 0 0 -1.0638 1.3331 3.6782 C 0 0 0 0 0 0 -0.7920 0.6851 4.9588 C 0 0 0 0 0 0 -0.5848 0.1824 5.9771 N 0 0 0 0 0 0 -2.6616 2.9009 4.6628 N 0 0 0 0 0 0 -1.9768 3.3970 0.0011 C 0 0 0 0 0 0 -0.9864 3.1678 -1.1464 C 0 0 0 0 0 0 -0.6576 1.6802 -1.3001 C 0 0 0 0 0 0 -0.0135 1.1096 -0.0274 C 0 0 0 0 0 0 -1.6010 -1.9211 2.3463 Cl 0 0 0 0 0 0 3.9135 -0.8716 2.6947 H 0 0 0 0 0 0 3.0895 -3.2154 2.5853 H 0 0 0 0 0 0 0.6496 -3.6688 2.4316 H 0 0 0 0 0 0 2.3078 1.0153 2.6519 H 0 0 0 0 0 0 -2.5693 2.4952 5.5875 H 0 0 0 0 0 0 -3.3341 3.6511 4.5948 H 0 0 0 0 0 0 -2.0489 4.4650 0.2121 H 0 0 0 0 0 0 -2.9702 3.0716 -0.3123 H 0 0 0 0 0 0 -0.0644 3.7171 -0.9495 H 0 0 0 0 0 0 -1.3905 3.5706 -2.0764 H 0 0 0 0 0 0 -0.0011 1.5175 -2.1566 H 0 0 0 0 0 0 -1.5782 1.1357 -1.5178 H 0 0 0 0 0 0 -0.0035 0.0210 -0.1008 H 0 0 0 0 0 0 1.0295 1.4268 0.0181 H 0 0 0 0 0 0 -2.2057 3.0108 2.4131 N 0 3 0 0 0 0 -2.8629 3.7910 2.3440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862151 > 43.0897 > 0.000166406 > 1 > ZINC03862151-1971 $$$$ ZINC03862171 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.7093 -3.0390 -0.7779 C 0 0 0 0 0 0 1.6802 -2.0680 -1.2785 N 0 0 0 0 0 0 2.7090 -2.6401 -2.1446 C 0 0 0 0 0 0 1.6242 -0.7446 -0.9723 C 0 0 0 0 0 0 2.7263 0.1059 -1.2232 C 0 0 0 0 0 0 2.6697 1.4752 -0.9024 C 0 0 0 0 0 0 1.5148 2.0289 -0.3136 C 0 0 0 0 0 0 0.4022 1.1926 -0.0745 C 0 0 0 0 0 0 0.4627 -0.1772 -0.3963 C 0 0 0 0 0 0 -1.0479 1.8240 0.6241 Cl 0 0 0 0 0 0 1.4602 3.4632 0.0019 C 0 0 0 0 0 0 2.3420 4.1794 0.7313 C 0 0 0 0 0 0 3.5076 3.7858 1.5301 C 0 0 0 0 0 0 4.0690 2.5358 1.8574 C 0 0 0 0 0 0 5.2177 2.5133 2.6814 C 0 0 0 0 0 0 5.7792 3.7168 3.1744 C 0 0 0 0 0 0 5.1939 4.9633 2.8603 C 0 0 0 0 0 0 4.0549 4.9549 2.0382 C 0 0 0 0 0 0 3.2750 6.0330 1.6164 N 0 0 0 0 0 0 2.2431 5.6323 0.8622 C 0 0 0 0 0 0 1.4027 6.3879 0.3812 O 0 0 0 0 0 0 -0.2278 -2.9616 -1.3307 H 0 0 0 0 0 0 1.0698 -4.0643 -0.8699 H 0 0 0 0 0 0 0.5004 -2.8702 0.2795 H 0 0 0 0 0 0 3.6519 -2.7370 -1.6050 H 0 0 0 0 0 0 2.4309 -3.6277 -2.5148 H 0 0 0 0 0 0 2.8750 -2.0092 -3.0190 H 0 0 0 0 0 0 3.6368 -0.2764 -1.6588 H 0 0 0 0 0 0 3.5235 2.1042 -1.1086 H 0 0 0 0 0 0 -0.4101 -0.7793 -0.1992 H 0 0 0 0 0 0 0.6609 4.0020 -0.4897 H 0 0 0 0 0 0 3.6358 1.6110 1.5103 H 0 0 0 0 0 0 5.6667 1.5660 2.9442 H 0 0 0 0 0 0 6.6549 3.6800 3.8063 H 0 0 0 0 0 0 5.6058 5.8841 3.2469 H 0 0 0 0 0 0 3.4535 6.9911 1.8687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03862171 > 25.7674 > 0.000123275 > 1 > ZINC03862171-1972 $$$$ 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 > ZINC03862230-1973 $$$$ ZINC03862237 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.5057 12.3332 -0.5895 C 0 0 0 0 0 0 -0.3181 11.6133 0.0793 C 0 0 0 0 0 0 -0.1512 12.2024 1.4969 C 0 0 0 0 0 0 0.9722 11.9157 -0.7079 C 0 0 0 0 0 0 -0.5743 10.0946 0.0858 C 0 0 0 0 0 0 -0.7469 9.4131 -1.1421 C 0 0 0 0 0 0 -0.9877 8.0264 -1.1764 C 0 0 0 0 0 0 -1.0630 7.2924 0.0230 C 0 0 0 0 0 0 -0.8892 7.9558 1.2529 C 0 0 0 0 0 0 -0.6485 9.3432 1.2847 C 0 0 0 0 0 0 -1.3121 5.7997 -0.0073 C 0 0 0 0 0 0 -0.0820 5.0893 0.0470 O 0 0 0 0 0 0 -0.1096 3.7112 0.0260 C 0 0 0 0 0 0 -1.2883 2.9226 -0.0302 C 0 0 0 0 0 0 -1.1829 1.5162 -0.0462 C 0 0 0 0 0 0 0.0904 0.9166 -0.0060 C 0 0 0 0 0 0 1.1369 3.0486 0.0643 C 0 0 0 0 0 0 2.2737 3.7531 0.1174 N 0 0 0 0 0 0 -2.4386 12.1240 -0.0644 H 0 0 0 0 0 0 -1.3672 13.4150 -0.5898 H 0 0 0 0 0 0 -1.6413 12.0303 -1.6275 H 0 0 0 0 0 0 0.6952 11.7589 2.0226 H 0 0 0 0 0 0 0.0288 13.2776 1.4595 H 0 0 0 0 0 0 -1.0450 12.0539 2.1041 H 0 0 0 0 0 0 0.9037 11.6022 -1.7494 H 0 0 0 0 0 0 1.1945 12.9835 -0.7122 H 0 0 0 0 0 0 1.8300 11.4055 -0.2685 H 0 0 0 0 0 0 -0.6980 9.9557 -2.0748 H 0 0 0 0 0 0 -1.1153 7.5345 -2.1297 H 0 0 0 0 0 0 -0.9417 7.4062 2.1814 H 0 0 0 0 0 0 -0.5267 9.8099 2.2500 H 0 0 0 0 0 0 -1.8585 5.5491 -0.9184 H 0 0 0 0 0 0 -1.9444 5.5347 0.8420 H 0 0 0 0 0 0 -2.2706 3.3695 -0.0610 H 0 0 0 0 0 0 -2.0743 0.9019 -0.0889 H 0 0 0 0 0 0 0.2516 -0.1565 -0.0150 H 0 0 0 0 0 0 3.1985 3.3541 0.1404 H 0 0 0 0 0 0 2.2126 4.7645 0.1255 H 0 0 0 0 0 0 1.1931 1.6987 0.0472 N 0 3 0 0 0 0 2.0991 1.2255 0.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 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 11 1 0 0 0 9 10 1 0 0 0 9 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 13 17 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 36 1 0 0 0 16 39 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862237 > 22.8297 > 0.000105882 > 1 > ZINC03862237-1974 $$$$ ZINC03862253 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.8478 -2.1470 5.8141 C 0 0 0 0 0 0 0.7989 -1.1901 5.8284 O 0 0 0 0 0 0 0.6382 -0.3847 4.7225 C 0 0 0 0 0 0 1.4634 -0.4303 3.5745 C 0 0 0 0 0 0 1.2207 0.4312 2.4879 C 0 0 0 0 0 0 0.1536 1.3624 2.5256 C 0 0 0 0 0 0 -0.6622 1.4201 3.6784 C 0 0 0 0 0 0 -0.4219 0.5398 4.7546 C 0 0 0 0 0 0 -1.7838 2.3691 3.7323 C 0 0 0 0 0 0 -2.0946 3.2337 4.7218 C 0 0 0 0 0 0 -1.3954 3.6180 5.9535 C 0 0 0 0 0 0 -0.1422 3.2708 6.4954 C 0 0 0 0 0 0 0.2376 3.8476 7.7291 C 0 0 0 0 0 0 -0.6153 4.7626 8.3940 C 0 0 0 0 0 0 -1.8583 5.1246 7.8293 C 0 0 0 0 0 0 -2.2099 4.5333 6.6044 C 0 0 0 0 0 0 -3.3488 4.7491 5.8274 N 0 0 0 0 0 0 -3.3222 4.0279 4.6989 C 0 0 0 0 0 0 -4.2001 4.0576 3.8399 O 0 0 0 0 0 0 -0.1392 2.2315 1.4947 O 0 0 0 0 0 0 0.6627 2.1893 0.3242 C 0 0 0 0 0 0 1.8361 -2.7071 6.7491 H 0 0 0 0 0 0 1.7237 -2.8624 5.0000 H 0 0 0 0 0 0 2.8237 -1.6673 5.7297 H 0 0 0 0 0 0 2.2887 -1.1210 3.4992 H 0 0 0 0 0 0 1.8725 0.3558 1.6319 H 0 0 0 0 0 0 -1.0613 0.5732 5.6246 H 0 0 0 0 0 0 -2.4764 2.2844 2.9056 H 0 0 0 0 0 0 0.5279 2.5959 5.9867 H 0 0 0 0 0 0 1.1927 3.5915 8.1648 H 0 0 0 0 0 0 -0.3071 5.1960 9.3345 H 0 0 0 0 0 0 -2.5065 5.8351 8.3210 H 0 0 0 0 0 0 -4.0869 5.3876 6.0736 H 0 0 0 0 0 0 0.6106 1.2133 -0.1601 H 0 0 0 0 0 0 1.7033 2.4306 0.5449 H 0 0 0 0 0 0 0.2973 2.9295 -0.3875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03862253 > 26.1559 > 0.000105153 > 1 > ZINC03862253-1975 $$$$ ZINC03862256 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.5083 6.6953 0.6677 C 0 0 0 0 0 0 -4.0309 5.4484 1.1091 C 0 0 0 0 0 0 -2.6568 5.1576 1.0298 C 0 0 0 0 0 0 -1.7465 6.1081 0.5182 C 0 0 0 0 0 0 -2.2281 7.3642 0.0435 C 0 0 0 0 0 0 -3.6124 7.6441 0.1367 C 0 0 0 0 0 0 -1.3723 8.3989 -0.5596 C 0 0 0 0 0 0 0.4213 9.0993 -2.1730 C 0 0 0 0 0 0 -0.1919 10.5019 -2.1357 C 0 0 0 0 0 0 -0.6507 10.7989 -0.7053 C 0 0 0 0 0 0 -1.4714 9.6885 -0.1849 N 0 0 0 0 0 0 -0.0254 5.6746 0.4671 S 0 0 0 0 0 0 0.3362 5.3366 2.1719 C 0 0 0 0 0 0 0.8221 6.3077 3.0762 C 0 0 0 0 0 0 1.1632 5.8699 4.3708 C 0 0 0 0 0 0 0.9822 4.5149 4.7086 C 0 0 0 0 0 0 0.4722 3.6381 3.7363 C 0 0 0 0 0 0 0.1481 4.0396 2.4909 N 0 0 0 0 0 0 0.9836 7.7207 2.7195 N 0 3 0 0 0 0 2.0576 8.2524 2.9677 O 0 0 0 0 0 0 0.0211 8.3053 2.2324 O 0 5 0 0 0 0 -5.5663 6.9164 0.7244 H 0 0 0 0 0 0 -4.7175 4.7129 1.5057 H 0 0 0 0 0 0 -2.3021 4.1924 1.3671 H 0 0 0 0 0 0 -4.0044 8.5861 -0.2235 H 0 0 0 0 0 0 0.6317 8.7967 -3.1998 H 0 0 0 0 0 0 1.3719 9.0962 -1.6367 H 0 0 0 0 0 0 -1.0239 10.5825 -2.8372 H 0 0 0 0 0 0 0.5495 11.2392 -2.4482 H 0 0 0 0 0 0 -1.2127 11.7331 -0.6662 H 0 0 0 0 0 0 0.2180 10.9202 -0.0555 H 0 0 0 0 0 0 -2.0120 9.8804 0.6485 H 0 0 0 0 0 0 1.5516 6.5670 5.0995 H 0 0 0 0 0 0 1.2334 4.1504 5.6954 H 0 0 0 0 0 0 0.3198 2.5930 3.9625 H 0 0 0 0 0 0 -0.4818 8.1259 -1.5306 N 0 3 0 0 0 0 -0.3333 7.1483 -1.7537 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 12 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 36 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 36 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 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 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 19 20 2 0 0 0 19 21 1 0 0 0 36 37 1 0 0 0 M CHG 3 19 1 21 -1 36 1 M END > ZINC03862256 > -2.97746 > 0.000101341 > 1 > ZINC03862256-1976 $$$$ ZINC03862293 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.7733 0.6058 4.5254 C 0 0 0 0 0 0 -1.1529 0.9480 5.7434 C 0 0 0 0 0 0 -1.0631 2.2964 6.1346 C 0 0 0 0 0 0 -1.5940 3.3015 5.3056 C 0 0 0 0 0 0 -2.2143 2.9581 4.0880 C 0 0 0 0 0 0 -2.3120 1.6069 3.6857 C 0 0 0 0 0 0 -2.9629 1.2489 2.4076 C 0 0 0 0 0 0 -2.2160 1.2739 1.1995 C 0 0 0 0 0 0 -2.8583 0.9493 -0.0190 C 0 0 0 0 0 0 -4.9232 0.5584 1.0983 C 0 0 0 0 0 0 -4.3367 0.8829 2.3515 C 0 0 0 0 0 0 -5.1393 0.8456 3.5713 C 0 0 0 0 0 0 -5.7855 0.8116 4.5272 N 0 0 0 0 0 0 -6.2132 0.1994 0.9392 N 0 0 0 0 0 0 -2.1382 0.9485 -1.3605 C 0 0 0 0 0 0 -0.8127 1.7181 -1.3264 C 0 0 0 0 0 0 0.0107 1.3423 -0.0913 C 0 0 0 0 0 0 -0.7379 1.6738 1.2088 C 0 0 0 0 0 0 -0.3027 2.7158 7.6224 Cl 0 0 0 0 0 0 -1.8299 -0.4356 4.2418 H 0 0 0 0 0 0 -0.7432 0.1787 6.3829 H 0 0 0 0 0 0 -1.5224 4.3366 5.6095 H 0 0 0 0 0 0 -2.6145 3.7448 3.4641 H 0 0 0 0 0 0 -6.8521 0.1399 1.7244 H 0 0 0 0 0 0 -6.6213 -0.0276 0.0437 H 0 0 0 0 0 0 -2.7817 1.3665 -2.1361 H 0 0 0 0 0 0 -1.9439 -0.0884 -1.6397 H 0 0 0 0 0 0 -1.0127 2.7906 -1.3072 H 0 0 0 0 0 0 -0.2456 1.5288 -2.2390 H 0 0 0 0 0 0 0.2294 0.2736 -0.1241 H 0 0 0 0 0 0 0.9775 1.8486 -0.1050 H 0 0 0 0 0 0 -0.2191 1.1971 2.0419 H 0 0 0 0 0 0 -0.6846 2.7490 1.3871 H 0 0 0 0 0 0 -4.1636 0.6069 -0.0176 N 0 3 0 0 0 0 -4.5707 0.3765 -0.9270 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862293 > 46.3594 > 0.000113509 > 1 > ZINC03862293-1977 $$$$ ZINC03862360 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.0612 -0.1975 3.4212 C 0 0 0 0 0 0 2.5941 -1.2167 2.5461 C 0 0 0 0 0 0 2.3771 -0.6133 1.3386 C 0 0 0 0 0 0 2.6670 0.7174 1.4135 O 0 0 0 0 0 0 3.0942 0.9525 2.6857 C 0 0 0 0 0 0 1.8863 -1.0945 0.0144 C 0 0 0 0 0 0 0.4108 -1.2108 -0.0217 N 0 0 0 0 0 0 -0.0473 -2.5321 -0.2047 C 0 0 0 0 0 0 -1.3307 -2.7148 -0.3606 N 0 0 0 0 0 0 -2.1572 -1.6161 -0.2753 C 0 0 0 0 0 0 -1.8171 -0.3191 -0.0439 C 0 0 0 0 0 0 -0.3781 -0.1005 0.0663 C 0 0 0 0 0 0 -2.9065 0.6137 0.0613 C 0 0 0 0 0 0 -4.1008 -0.0421 -0.1754 C 0 0 0 0 0 0 -3.8745 -1.7555 -0.4613 S 0 0 0 0 0 0 -5.4892 0.5160 -0.2584 C 0 0 0 0 0 0 -5.5476 1.8644 -0.9862 C 0 0 0 0 0 0 -5.1447 3.0560 -0.1021 C 0 0 0 0 0 0 -4.0422 2.7614 0.9311 C 0 0 0 0 0 0 -2.7799 2.0926 0.3620 C 0 0 0 0 0 0 3.3494 -0.2943 4.4598 H 0 0 0 0 0 0 2.4497 -2.2624 2.7827 H 0 0 0 0 0 0 3.3875 1.9707 2.9077 H 0 0 0 0 0 0 2.3866 -2.0337 -0.2282 H 0 0 0 0 0 0 2.1926 -0.3995 -0.7683 H 0 0 0 0 0 0 0.6846 -3.3420 -0.2149 H 0 0 0 0 0 0 1.0993 1.2916 0.4981 H 0 0 0 0 0 0 -6.1184 -0.1898 -0.8031 H 0 0 0 0 0 0 -5.9330 0.5897 0.7352 H 0 0 0 0 0 0 -4.9280 1.8231 -1.8832 H 0 0 0 0 0 0 -6.5647 2.0375 -1.3415 H 0 0 0 0 0 0 -4.8455 3.8867 -0.7428 H 0 0 0 0 0 0 -6.0257 3.4071 0.4378 H 0 0 0 0 0 0 -3.7601 3.7150 1.3800 H 0 0 0 0 0 0 -4.4372 2.1663 1.7561 H 0 0 0 0 0 0 -2.4553 2.6353 -0.5269 H 0 0 0 0 0 0 -2.0135 2.2400 1.1209 H 0 0 0 0 0 0 0.1335 1.1422 0.2146 N 0 3 0 0 0 0 -0.4890 1.9377 0.1875 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 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 12 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 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 38 2 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 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 27 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03862360 > 47.4486 > 7.94713e-05 > 1 > ZINC03862360-1978 $$$$ ZINC03862391 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.7862 3.6313 1.2409 C 0 0 0 0 0 0 -0.3680 2.8290 1.8406 C 0 0 0 0 0 0 -0.7556 1.6000 1.2530 C 0 0 0 0 0 0 -2.4878 1.3049 2.8625 C 0 0 0 0 0 0 -2.1348 2.5205 3.5064 C 0 0 0 0 0 0 -1.0585 3.2974 2.9933 C 0 0 0 0 0 0 -0.6536 4.5623 3.6436 C 0 0 0 0 0 0 -1.3243 5.7717 3.3505 C 0 0 0 0 0 0 -0.9366 6.9759 3.9712 C 0 0 0 0 0 0 0.1277 6.9845 4.8906 C 0 0 0 0 0 0 0.8042 5.7878 5.1880 C 0 0 0 0 0 0 0.4159 4.5838 4.5672 C 0 0 0 0 0 0 0.5011 8.1397 5.4845 F 0 0 0 0 0 0 -2.8697 2.9652 4.6880 C 0 0 0 0 0 0 -3.4594 3.3045 5.6205 N 0 0 0 0 0 0 -3.4918 0.4997 3.2649 N 0 0 0 0 0 0 -0.0774 0.9940 0.0274 C 0 0 0 0 0 0 -0.7175 1.4228 -1.3118 C 0 0 0 0 0 0 0.2005 1.0674 -2.4921 C 0 0 0 0 0 0 -2.1205 0.8285 -1.5272 C 0 0 0 0 0 0 0.7919 3.5746 0.1527 H 0 0 0 0 0 0 0.7375 4.6930 1.4822 H 0 0 0 0 0 0 1.7405 3.2494 1.6052 H 0 0 0 0 0 0 -2.1428 5.7873 2.6448 H 0 0 0 0 0 0 -1.4512 7.8996 3.7469 H 0 0 0 0 0 0 1.6217 5.8023 5.8949 H 0 0 0 0 0 0 0.9496 3.6752 4.8074 H 0 0 0 0 0 0 -3.7308 -0.3652 2.8015 H 0 0 0 0 0 0 -4.0652 0.7226 4.0710 H 0 0 0 0 0 0 -0.0842 -0.0944 0.1064 H 0 0 0 0 0 0 0.9801 1.2608 0.0389 H 0 0 0 0 0 0 -0.8149 2.5095 -1.3094 H 0 0 0 0 0 0 0.3549 -0.0096 -2.5710 H 0 0 0 0 0 0 -0.2218 1.4083 -3.4386 H 0 0 0 0 0 0 1.1806 1.5357 -2.3919 H 0 0 0 0 0 0 -2.8249 1.1640 -0.7667 H 0 0 0 0 0 0 -2.5287 1.1360 -2.4914 H 0 0 0 0 0 0 -2.1002 -0.2619 -1.5169 H 0 0 0 0 0 0 -1.7871 0.9072 1.7799 N 0 3 0 0 0 0 -2.0278 0.0353 1.3025 H 0 0 0 0 0 0 1 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 17 1 0 0 0 3 39 2 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862391 > 45.4049 > 5.66352e-05 > 1 > ZINC03862391-1979 $$$$ ZINC03862416 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4921 6.9494 -3.7438 C 0 0 0 0 0 0 -2.7533 7.4236 -3.3386 C 0 0 0 0 0 0 -3.6598 6.5525 -2.7061 C 0 0 0 0 0 0 -3.3066 5.2087 -2.4782 C 0 0 0 0 0 0 -2.0402 4.7210 -2.8803 C 0 0 0 0 0 0 -1.1389 5.6053 -3.5158 C 0 0 0 0 0 0 -1.6622 3.3091 -2.6448 C 0 0 0 0 0 0 -1.0356 2.9193 -1.4233 C 0 0 0 0 0 0 -0.7437 1.5404 -1.2180 C 0 0 0 0 0 0 -1.6224 0.9633 -3.3601 C 0 0 0 0 0 0 -1.9486 2.3172 -3.6239 C 0 0 0 0 0 0 -2.5834 2.6847 -4.8877 C 0 0 0 0 0 0 -3.0835 2.9619 -5.8906 N 0 0 0 0 0 0 -1.8601 -0.0527 -4.2143 N 0 0 0 0 0 0 -0.1300 0.9371 0.0440 C 0 0 0 0 0 0 -0.6683 1.5422 1.3447 C 0 0 0 0 0 0 0.0831 2.8118 1.7614 C 0 0 0 0 0 0 0.4294 3.7363 0.5864 C 0 0 0 0 0 0 -0.7505 3.9972 -0.3607 C 0 0 0 0 0 0 -4.4392 4.1568 -1.7066 Cl 0 0 0 0 0 0 -0.7971 7.6203 -4.2310 H 0 0 0 0 0 0 -3.0273 8.4551 -3.5141 H 0 0 0 0 0 0 -4.6298 6.9166 -2.3972 H 0 0 0 0 0 0 -0.1652 5.2580 -3.8316 H 0 0 0 0 0 0 -2.3135 0.0977 -5.1086 H 0 0 0 0 0 0 -1.6487 -1.0175 -4.0039 H 0 0 0 0 0 0 -0.3511 -0.1312 0.0655 H 0 0 0 0 0 0 0.9581 1.0072 0.0013 H 0 0 0 0 0 0 -1.7399 1.7289 1.2582 H 0 0 0 0 0 0 -0.5619 0.8158 2.1520 H 0 0 0 0 0 0 1.0077 2.5399 2.2736 H 0 0 0 0 0 0 -0.5143 3.3518 2.4982 H 0 0 0 0 0 0 1.2925 3.3708 0.0285 H 0 0 0 0 0 0 0.7507 4.6882 1.0134 H 0 0 0 0 0 0 -0.5199 4.9398 -0.8561 H 0 0 0 0 0 0 -1.6608 4.1811 0.2126 H 0 0 0 0 0 0 -1.0437 0.6462 -2.1848 N 0 3 0 0 0 0 -0.8132 -0.3281 -1.9784 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03862416 > 51.0846 > 5.76887e-05 > 1 > ZINC03862416-1980 $$$$ ZINC03862417 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.1732 -0.6020 1.1504 C 0 0 0 0 0 0 -6.3353 -0.5829 0.0034 O 0 0 0 0 0 0 -5.1373 0.0901 0.0798 C 0 0 0 0 0 0 -4.3226 0.0695 -1.0676 C 0 0 0 0 0 0 -3.0798 0.7302 -1.0829 C 0 0 0 0 0 0 -2.6216 1.4257 0.0567 C 0 0 0 0 0 0 -3.4406 1.4532 1.2061 C 0 0 0 0 0 0 -4.6847 0.7921 1.2229 C 0 0 0 0 0 0 -1.3243 2.1265 0.0461 C 0 0 0 0 0 0 -1.3279 3.5374 0.0248 C 0 0 0 0 0 0 -0.1175 4.2514 0.0078 C 0 0 0 0 0 0 1.1275 2.2210 0.0457 C 0 0 0 0 0 0 -0.0711 1.4539 0.0600 C 0 0 0 0 0 0 -0.0157 -0.0049 0.1004 C 0 0 0 0 0 0 0.0443 -1.1573 0.1316 N 0 0 0 0 0 0 2.3649 1.6857 0.0566 N 0 0 0 0 0 0 -0.0417 5.7455 -0.0202 C 0 0 0 0 0 0 -0.8685 6.5400 -1.0049 C 0 0 0 0 0 0 0.6282 6.4575 -1.1727 C 0 0 0 0 0 0 -7.4911 0.4035 1.4293 H 0 0 0 0 0 0 -8.0703 -1.1809 0.9305 H 0 0 0 0 0 0 -6.6772 -1.0740 1.9996 H 0 0 0 0 0 0 -4.6617 -0.4628 -1.9455 H 0 0 0 0 0 0 -2.4830 0.6955 -1.9831 H 0 0 0 0 0 0 -3.1188 1.9814 2.0923 H 0 0 0 0 0 0 -5.2767 0.8365 2.1251 H 0 0 0 0 0 0 -2.2710 4.0709 0.0128 H 0 0 0 0 0 0 2.5126 0.6828 0.0770 H 0 0 0 0 0 0 3.2098 2.2386 0.0476 H 0 0 0 0 0 0 0.0823 6.1595 0.9798 H 0 0 0 0 0 0 -1.4775 6.0003 -1.7279 H 0 0 0 0 0 0 -1.2709 7.4977 -0.6791 H 0 0 0 0 0 0 1.1929 7.3630 -0.9574 H 0 0 0 0 0 0 1.0001 5.8609 -2.0037 H 0 0 0 0 0 0 1.0482 3.5716 0.0208 N 0 3 0 0 0 0 1.8982 4.1408 0.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03862417 > 38.0552 > 5.24369e-05 > 1 > ZINC03862417-1981 $$$$ ZINC03862418 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.1239 0.7327 -2.5217 C 0 0 0 0 0 0 -0.6279 1.2852 -1.3043 C 0 0 0 0 0 0 0.1510 1.0988 0.0064 C 0 0 0 0 0 0 -0.6129 1.6462 1.2057 C 0 0 0 0 0 0 -0.4098 2.9345 1.7618 C 0 0 0 0 0 0 -1.1928 3.3353 2.8821 C 0 0 0 0 0 0 -2.1622 2.4305 3.3981 C 0 0 0 0 0 0 -2.3273 1.1600 2.7862 C 0 0 0 0 0 0 -3.2201 0.2353 3.1940 N 0 0 0 0 0 0 -2.9864 2.8029 4.5458 C 0 0 0 0 0 0 -3.6455 3.0818 5.4518 N 0 0 0 0 0 0 -1.0011 4.6664 3.4944 C 0 0 0 0 0 0 -1.7372 5.7811 3.0338 C 0 0 0 0 0 0 -1.5594 7.0496 3.6191 C 0 0 0 0 0 0 -0.6426 7.2156 4.6733 C 0 0 0 0 0 0 0.0955 6.1128 5.1410 C 0 0 0 0 0 0 -0.0843 4.8454 4.5543 C 0 0 0 0 0 0 0.6313 3.8818 1.1582 C 0 0 0 0 0 0 2.0316 3.6877 1.7577 C 0 0 0 0 0 0 -0.4522 0.8814 -3.4360 H 0 0 0 0 0 0 1.0848 1.2311 -2.6565 H 0 0 0 0 0 0 0.3134 -0.3369 -2.4238 H 0 0 0 0 0 0 -1.5994 0.7949 -1.2324 H 0 0 0 0 0 0 -0.8312 2.3452 -1.4630 H 0 0 0 0 0 0 0.3477 0.0374 0.1661 H 0 0 0 0 0 0 1.1371 1.5556 -0.0725 H 0 0 0 0 0 0 -3.3283 -0.6664 2.7527 H 0 0 0 0 0 0 -3.8376 0.4011 3.9810 H 0 0 0 0 0 0 -2.4448 5.6720 2.2241 H 0 0 0 0 0 0 -2.1263 7.8984 3.2619 H 0 0 0 0 0 0 -0.5062 8.1892 5.1243 H 0 0 0 0 0 0 0.7990 6.2426 5.9520 H 0 0 0 0 0 0 0.4914 4.0094 4.9256 H 0 0 0 0 0 0 0.6713 3.7522 0.0766 H 0 0 0 0 0 0 0.3285 4.9212 1.2850 H 0 0 0 0 0 0 2.7464 4.3686 1.2934 H 0 0 0 0 0 0 2.0423 3.8903 2.8285 H 0 0 0 0 0 0 2.4026 2.6737 1.6077 H 0 0 0 0 0 0 -1.5546 0.8333 1.7293 N 0 3 0 0 0 0 -1.6627 -0.0766 1.2753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 2 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 3 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 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862418 > 43.9511 > 0.000122395 > 1 > ZINC03862418-1982 $$$$ ZINC03862419 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9445 3.7432 1.3703 C 0 0 0 0 0 0 -0.2591 2.9447 1.8697 C 0 0 0 0 0 0 -0.6417 1.7570 1.1987 C 0 0 0 0 0 0 -2.4500 1.4104 2.7110 C 0 0 0 0 0 0 -2.1142 2.5892 3.4276 C 0 0 0 0 0 0 -1.0022 3.3708 3.0068 C 0 0 0 0 0 0 -0.6205 4.5972 3.7362 C 0 0 0 0 0 0 -1.2157 5.8383 3.4171 C 0 0 0 0 0 0 -0.8522 7.0074 4.1131 C 0 0 0 0 0 0 0.1128 6.9464 5.1352 C 0 0 0 0 0 0 0.7146 5.7166 5.4592 C 0 0 0 0 0 0 0.3496 4.5487 4.7621 C 0 0 0 0 0 0 -2.9048 2.9905 4.5891 C 0 0 0 0 0 0 -3.5398 3.2938 5.5044 N 0 0 0 0 0 0 -3.4823 0.6025 3.0270 N 0 0 0 0 0 0 0.0788 1.1908 -0.0227 C 0 0 0 0 0 0 -0.7178 1.3523 -1.3363 C 0 0 0 0 0 0 -0.9010 2.8236 -1.7461 C 0 0 0 0 0 0 -0.0646 0.5542 -2.4756 C 0 0 0 0 0 0 0.8812 3.9077 0.2950 H 0 0 0 0 0 0 1.0385 4.7300 1.8220 H 0 0 0 0 0 0 1.8678 3.2012 1.5775 H 0 0 0 0 0 0 -1.9570 5.9039 2.6333 H 0 0 0 0 0 0 -1.3129 7.9539 3.8654 H 0 0 0 0 0 0 0.3916 7.8437 5.6709 H 0 0 0 0 0 0 1.4566 5.6724 6.2447 H 0 0 0 0 0 0 0.8232 3.6126 5.0225 H 0 0 0 0 0 0 -3.7132 -0.2337 2.5102 H 0 0 0 0 0 0 -4.0915 0.7986 3.8135 H 0 0 0 0 0 0 0.2588 0.1305 0.1625 H 0 0 0 0 0 0 1.0734 1.6220 -0.1358 H 0 0 0 0 0 0 -1.7111 0.9278 -1.1854 H 0 0 0 0 0 0 0.0574 3.3071 -1.9394 H 0 0 0 0 0 0 -1.4933 2.9041 -2.6589 H 0 0 0 0 0 0 -1.4184 3.3986 -0.9780 H 0 0 0 0 0 0 0.0170 -0.5049 -2.2282 H 0 0 0 0 0 0 -0.6484 0.6264 -3.3945 H 0 0 0 0 0 0 0.9392 0.9200 -2.6967 H 0 0 0 0 0 0 -1.7040 1.0534 1.6446 N 0 3 0 0 0 0 -1.9327 0.2076 1.1176 H 0 0 0 0 0 0 1 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 16 1 0 0 0 3 39 2 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 4 39 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 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 3 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862419 > 45.3619 > 7.0867e-05 > 1 > ZINC03862419-1983 $$$$ ZINC03862420 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4591 2.8600 -0.0714 C 0 0 0 0 0 0 -1.7663 2.4690 1.2400 C 0 0 0 0 0 0 -0.6079 1.4834 1.0258 C 0 0 0 0 0 0 0.0739 1.1111 2.3363 C 0 0 0 0 0 0 -0.2378 -0.0433 3.0976 C 0 0 0 0 0 0 0.4847 -0.2879 4.2993 C 0 0 0 0 0 0 1.4782 0.6415 4.7109 C 0 0 0 0 0 0 1.7271 1.7888 3.9136 C 0 0 0 0 0 0 2.6424 2.7324 4.2137 N 0 0 0 0 0 0 2.2318 0.4239 5.9438 C 0 0 0 0 0 0 2.8343 0.2666 6.9161 N 0 0 0 0 0 0 0.2168 -1.4829 5.0982 C 0 0 0 0 0 0 -0.7770 -1.8211 5.9760 C 0 0 0 0 0 0 -0.4697 -3.1306 6.4395 C 0 0 0 0 0 0 0.6892 -3.4925 5.8132 C 0 0 0 0 0 0 1.1208 -2.4961 4.9917 O 0 0 0 0 0 0 -1.3208 -1.0170 2.6258 C 0 0 0 0 0 0 -0.7538 -2.1530 1.7638 C 0 0 0 0 0 0 -1.7662 3.3421 -0.7621 H 0 0 0 0 0 0 -2.8802 1.9887 -0.5748 H 0 0 0 0 0 0 -3.2770 3.5579 0.1129 H 0 0 0 0 0 0 -1.4003 3.3705 1.7328 H 0 0 0 0 0 0 -2.5030 2.0298 1.9140 H 0 0 0 0 0 0 -0.9552 0.5936 0.5005 H 0 0 0 0 0 0 0.1298 1.9296 0.3570 H 0 0 0 0 0 0 2.8217 3.5385 3.6326 H 0 0 0 0 0 0 3.2247 2.6661 5.0411 H 0 0 0 0 0 0 -1.6220 -1.2073 6.2547 H 0 0 0 0 0 0 -1.0236 -3.7346 7.1456 H 0 0 0 0 0 0 1.3104 -4.3781 5.8397 H 0 0 0 0 0 0 -1.8530 -1.4413 3.4767 H 0 0 0 0 0 0 -2.0967 -0.4864 2.0745 H 0 0 0 0 0 0 -0.0297 -2.7523 2.3171 H 0 0 0 0 0 0 -1.5491 -2.8246 1.4374 H 0 0 0 0 0 0 -0.2590 -1.7731 0.8695 H 0 0 0 0 0 0 1.0182 1.9686 2.7788 N 0 3 0 0 0 0 1.1869 2.7894 2.1928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 2 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03862420 > 33.2322 > 3.62122e-05 > 1 > ZINC03862420-1984 $$$$ ZINC03862432 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.7952 1.5780 -0.6374 C 0 0 0 0 0 0 3.5142 2.4621 -0.5248 C 0 0 0 0 0 0 3.7871 3.5772 -1.5804 C 0 0 0 0 0 0 3.4827 3.1889 0.8436 C 0 0 0 0 0 0 2.2374 1.6379 -0.7183 N 0 0 0 0 0 0 2.0784 0.4897 0.0354 C 0 0 0 0 0 0 2.8153 0.2292 0.9923 O 0 0 0 0 0 0 1.0099 -0.4592 -0.3271 C 0 0 0 0 0 0 0.9709 -1.6846 0.2589 C 0 0 0 0 0 0 0.0451 -2.7962 -0.0129 C 0 0 0 0 0 0 -0.8949 -3.1599 0.9741 C 0 0 0 0 0 0 -1.7733 -4.2400 0.7605 C 0 0 0 0 0 0 -1.7053 -4.9757 -0.4376 C 0 0 0 0 0 0 -0.7515 -4.6357 -1.4160 C 0 0 0 0 0 0 0.1289 -3.5567 -1.2050 C 0 0 0 0 0 0 1.3146 -3.1939 -2.4111 Cl 0 0 0 0 0 0 0.0211 -0.0027 -1.3058 C 0 0 0 0 0 0 -0.9723 -0.6294 -1.6701 O 0 0 0 0 0 0 0.2169 1.2109 -1.8106 N 0 0 0 0 0 0 1.2314 2.0452 -1.5683 C 0 0 0 0 0 0 1.1634 3.1306 -2.1358 O 0 0 0 0 0 0 4.7896 0.9840 -1.5521 H 0 0 0 0 0 0 5.7044 2.1803 -0.6566 H 0 0 0 0 0 0 4.9447 0.8968 0.1982 H 0 0 0 0 0 0 3.0921 4.4137 -1.4976 H 0 0 0 0 0 0 4.7722 4.0281 -1.4525 H 0 0 0 0 0 0 3.7501 3.1964 -2.6022 H 0 0 0 0 0 0 3.4767 2.5067 1.6929 H 0 0 0 0 0 0 4.3581 3.8267 0.9729 H 0 0 0 0 0 0 2.6034 3.8281 0.9316 H 0 0 0 0 0 0 1.7404 -1.9387 0.9740 H 0 0 0 0 0 0 -0.9526 -2.6027 1.8980 H 0 0 0 0 0 0 -2.4993 -4.5038 1.5164 H 0 0 0 0 0 0 -2.3790 -5.8038 -0.6045 H 0 0 0 0 0 0 -0.6893 -5.2059 -2.3311 H 0 0 0 0 0 0 -0.4798 1.5417 -2.4584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03862432 > 17.0543 > 7.40416e-05 > 1 > ZINC03862432-1985 $$$$ ZINC03862452 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0319 3.8605 4.0814 C 0 0 0 0 0 0 4.8017 2.6226 3.6511 C 0 0 0 0 0 0 5.8262 2.7606 2.6908 C 0 0 0 0 0 0 6.5622 1.6396 2.2655 C 0 0 0 0 0 0 6.2810 0.3699 2.7999 C 0 0 0 0 0 0 5.2617 0.2219 3.7580 C 0 0 0 0 0 0 4.5171 1.3410 4.1891 C 0 0 0 0 0 0 3.3954 1.1227 5.1910 C 0 0 0 0 0 0 2.1669 0.5526 4.6006 N 0 0 0 0 0 0 1.1628 -0.1097 5.3726 C 0 0 0 0 0 0 1.1309 -0.4053 6.7468 C 0 0 0 0 0 0 -0.0208 -1.0671 7.2350 C 0 0 0 0 0 0 -1.0916 -1.4059 6.3665 C 0 0 0 0 0 0 -1.0386 -1.0914 4.9876 C 0 0 0 0 0 0 0.1188 -0.4400 4.5260 C 0 0 0 0 0 0 0.4587 0.0230 3.2182 N 0 0 0 0 0 0 1.6700 0.6205 3.3358 C 0 0 0 0 0 0 -0.4067 -0.0444 2.0251 C 0 0 0 0 0 0 0.2888 -0.7256 0.8340 C 0 0 0 0 0 0 0.9820 0.2529 0.0787 O 0 0 0 0 0 0 4.3214 4.7322 3.4926 H 0 0 0 0 0 0 2.9580 3.7220 3.9545 H 0 0 0 0 0 0 4.2354 4.0919 5.1276 H 0 0 0 0 0 0 6.0642 3.7310 2.2764 H 0 0 0 0 0 0 7.3512 1.7563 1.5353 H 0 0 0 0 0 0 6.8545 -0.4885 2.4778 H 0 0 0 0 0 0 5.0593 -0.7609 4.1601 H 0 0 0 0 0 0 3.1442 2.0523 5.7002 H 0 0 0 0 0 0 3.7642 0.4491 5.9653 H 0 0 0 0 0 0 1.9417 -0.1443 7.4121 H 0 0 0 0 0 0 -0.0894 -1.3165 8.2859 H 0 0 0 0 0 0 -1.9623 -1.9083 6.7674 H 0 0 0 0 0 0 -1.8603 -1.3450 4.3336 H 0 0 0 0 0 0 1.8767 1.0821 1.3555 H 0 0 0 0 0 0 -0.7509 0.9560 1.7587 H 0 0 0 0 0 0 -1.3003 -0.6148 2.2763 H 0 0 0 0 0 0 -0.4576 -1.2023 0.1956 H 0 0 0 0 0 0 0.9780 -1.5086 1.1564 H 0 0 0 0 0 0 1.1158 -0.0801 -0.8037 H 0 0 0 0 0 0 2.2784 1.2101 2.2977 N 0 3 0 0 0 0 3.2178 1.5919 2.3853 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 34 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03862452 > 49.0868 > 6.752e-05 > 1 > ZINC03862452-1986 $$$$ ZINC03862520 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.7839 10.1086 0.9037 C 0 0 0 0 0 0 0.9779 8.6009 0.7334 C 0 0 0 0 0 0 -0.3019 7.9958 0.6215 O 0 0 0 0 0 0 -0.3670 6.6305 0.4490 C 0 0 0 0 0 0 -1.6512 6.0642 0.3293 C 0 0 0 0 0 0 -1.8152 4.6776 0.1475 C 0 0 0 0 0 0 -0.6912 3.8328 0.0721 C 0 0 0 0 0 0 0.5972 4.3897 0.2090 C 0 0 0 0 0 0 0.7622 5.7767 0.3902 C 0 0 0 0 0 0 -0.8789 2.3888 -0.1044 C 0 0 0 0 0 0 -0.3028 1.5940 -1.0309 C 0 0 0 0 0 0 0.5434 1.8907 -2.1918 C 0 0 0 0 0 0 0.9934 3.0947 -2.7689 C 0 0 0 0 0 0 1.8088 3.0214 -3.9205 C 0 0 0 0 0 0 2.1514 1.7689 -4.4851 C 0 0 0 0 0 0 1.6754 0.5674 -3.9145 C 0 0 0 0 0 0 0.8692 0.6718 -2.7688 C 0 0 0 0 0 0 0.2487 -0.3455 -2.0421 N 0 0 0 0 0 0 -0.4713 0.1417 -1.0227 C 0 0 0 0 0 0 -1.1298 -0.5474 -0.2484 O 0 0 0 0 0 0 2.2637 4.1595 -4.4934 F 0 0 0 0 0 0 0.2572 10.5323 0.0485 H 0 0 0 0 0 0 0.2007 10.3275 1.7983 H 0 0 0 0 0 0 1.7429 10.6185 0.9943 H 0 0 0 0 0 0 1.5143 8.2006 1.5951 H 0 0 0 0 0 0 1.5712 8.4062 -0.1614 H 0 0 0 0 0 0 -2.5200 6.7040 0.3783 H 0 0 0 0 0 0 -2.8102 4.2660 0.0588 H 0 0 0 0 0 0 1.4677 3.7507 0.1747 H 0 0 0 0 0 0 1.7664 6.1595 0.4847 H 0 0 0 0 0 0 -1.4786 1.9144 0.6611 H 0 0 0 0 0 0 0.7209 4.0571 -2.3661 H 0 0 0 0 0 0 2.7736 1.7387 -5.3674 H 0 0 0 0 0 0 1.9197 -0.3899 -4.3511 H 0 0 0 0 0 0 0.3128 -1.3241 -2.2714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC03862520 > 16.9591 > 7.47427e-05 > 1 > ZINC03862520-1987 $$$$ ZINC03862521 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0297 1.8862 -0.1061 C 0 0 0 0 0 0 -0.6919 1.9415 1.1147 O 0 0 0 0 0 0 -1.9610 1.4014 1.1526 C 0 0 0 0 0 0 -2.6094 0.8436 0.0238 C 0 0 0 0 0 0 -3.9061 0.3108 0.1334 C 0 0 0 0 0 0 -4.5808 0.3172 1.3702 C 0 0 0 0 0 0 -3.9384 0.8779 2.4925 C 0 0 0 0 0 0 -2.6317 1.4201 2.3968 C 0 0 0 0 0 0 -1.9565 1.9786 3.4633 O 0 0 0 0 0 0 -2.5787 1.9723 4.7385 C 0 0 0 0 0 0 -5.9421 -0.2242 1.5328 C 0 0 0 0 0 0 -6.4924 -1.3590 1.0436 C 0 0 0 0 0 0 -7.8811 -1.7851 1.1945 C 0 0 0 0 0 0 -8.9831 -1.1807 1.8276 C 0 0 0 0 0 0 -10.2211 -1.8620 1.7973 C 0 0 0 0 0 0 -10.3410 -3.1155 1.1479 C 0 0 0 0 0 0 -9.2253 -3.7118 0.5170 C 0 0 0 0 0 0 -8.0089 -3.0107 0.5634 C 0 0 0 0 0 0 -6.7665 -3.3638 0.0374 N 0 0 0 0 0 0 -5.8302 -2.4404 0.3009 C 0 0 0 0 0 0 -4.6546 -2.5637 -0.0272 O 0 0 0 0 0 0 -11.3029 -1.3116 2.3948 F 0 0 0 0 0 0 0.1743 0.8571 -0.4379 H 0 0 0 0 0 0 1.0159 2.3264 0.0402 H 0 0 0 0 0 0 -0.4712 2.4542 -0.8910 H 0 0 0 0 0 0 -2.1335 0.8105 -0.9433 H 0 0 0 0 0 0 -4.3789 -0.1022 -0.7453 H 0 0 0 0 0 0 -4.4700 0.8776 3.4307 H 0 0 0 0 0 0 -1.9073 2.4268 5.4669 H 0 0 0 0 0 0 -3.5018 2.5534 4.7344 H 0 0 0 0 0 0 -2.7897 0.9562 5.0746 H 0 0 0 0 0 0 -6.6040 0.4357 2.0725 H 0 0 0 0 0 0 -8.8960 -0.2257 2.3230 H 0 0 0 0 0 0 -11.2976 -3.6168 1.1387 H 0 0 0 0 0 0 -9.3111 -4.6682 0.0222 H 0 0 0 0 0 0 -6.5845 -4.2243 -0.4534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03862521 > 27.8941 > 4.49902e-05 > 1 > ZINC03862521-1988 $$$$ ZINC03862640 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.1242 1.4824 1.7191 C 0 0 0 0 0 0 0.3021 1.1613 0.4683 C 0 0 0 0 0 0 0.0303 -0.2281 0.4380 O 0 0 0 0 0 0 -0.8308 -0.7178 -0.4748 C 0 0 0 0 0 0 -1.3426 -0.0258 -1.3582 O 0 0 0 0 0 0 -1.0659 -2.1909 -0.3257 C 0 0 0 0 0 0 -1.0718 -3.0283 -1.4768 C 0 0 0 0 0 0 -1.2558 -4.3656 -1.4236 N 0 0 0 0 0 0 -1.4486 -4.9429 -0.2270 C 0 0 0 0 0 0 -1.4678 -4.2177 0.9734 C 0 0 0 0 0 0 -1.2899 -2.8238 0.9329 C 0 0 0 0 0 0 -1.3596 -2.1823 2.1169 N 0 0 0 0 0 0 -2.1102 -1.1794 2.6091 C 0 0 0 0 0 0 -3.2783 -0.7267 1.9605 C 0 0 0 0 0 0 -4.0472 0.3043 2.5344 C 0 0 0 0 0 0 -3.6551 0.8788 3.7597 C 0 0 0 0 0 0 -2.4883 0.4299 4.4093 C 0 0 0 0 0 0 -1.7125 -0.5932 3.8306 C 0 0 0 0 0 0 -0.5735 -1.0008 4.4145 N 0 0 0 0 0 0 0.1196 -1.2937 3.7391 H 0 0 0 0 0 0 -0.1961 -0.4004 5.1309 H 0 0 0 0 0 0 -1.6473 -6.4423 -0.2342 C 0 0 0 0 0 0 -0.8411 -2.5101 -2.8887 C 0 0 0 0 0 0 1.3542 2.5465 1.7695 H 0 0 0 0 0 0 0.5757 1.2148 2.6225 H 0 0 0 0 0 0 2.0659 0.9335 1.7204 H 0 0 0 0 0 0 0.8456 1.4495 -0.4323 H 0 0 0 0 0 0 -0.6326 1.7243 0.4846 H 0 0 0 0 0 0 -1.6426 -4.7293 1.9081 H 0 0 0 0 0 0 -0.9276 -2.6688 2.8893 H 0 0 0 0 0 0 -3.5937 -1.1700 1.0272 H 0 0 0 0 0 0 -4.9418 0.6479 2.0357 H 0 0 0 0 0 0 -4.2490 1.6656 4.2016 H 0 0 0 0 0 0 -2.1958 0.8812 5.3456 H 0 0 0 0 0 0 -0.6982 -6.9457 -0.0522 H 0 0 0 0 0 0 -2.3543 -6.7417 0.5392 H 0 0 0 0 0 0 -2.0356 -6.7786 -1.1961 H 0 0 0 0 0 0 0.0655 -1.9076 -2.9400 H 0 0 0 0 0 0 -0.7320 -3.3297 -3.5998 H 0 0 0 0 0 0 -1.6859 -1.9019 -3.2119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 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 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 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 21 1 0 0 0 22 35 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 23 40 1 0 0 0 M END > ZINC03862640 > -38.044 > 6.61205e-05 > 1 > ZINC03862640-1989 $$$$ ZINC03862703 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9036 5.1478 9.5467 C 0 0 0 0 0 0 1.4413 4.3620 8.3678 C 0 0 0 0 0 0 2.6076 3.5840 8.5104 C 0 0 0 0 0 0 3.1095 2.8540 7.4162 C 0 0 0 0 0 0 2.4442 2.8928 6.1728 C 0 0 0 0 0 0 1.2785 3.6772 6.0300 C 0 0 0 0 0 0 0.7781 4.4067 7.1253 C 0 0 0 0 0 0 2.9846 2.0963 5.0003 C 0 0 0 0 0 0 1.9526 1.2863 4.3335 N 0 0 0 0 0 0 1.2788 0.1784 4.9341 C 0 0 0 0 0 0 1.4547 -0.4082 6.1989 C 0 0 0 0 0 0 0.6114 -1.4971 6.5239 C 0 0 0 0 0 0 -0.3685 -1.9606 5.6067 C 0 0 0 0 0 0 -0.5318 -1.3461 4.3420 C 0 0 0 0 0 0 0.3232 -0.2715 4.0400 C 0 0 0 0 0 0 0.3876 0.5629 2.8801 N 0 0 0 0 0 0 1.3481 1.4852 3.1373 C 0 0 0 0 0 0 -0.5263 0.5021 1.7235 C 0 0 0 0 0 0 0.2253 0.4282 0.3835 C 0 0 0 0 0 0 0.4981 1.7425 -0.0724 O 0 0 0 0 0 0 1.7126 5.4656 10.2055 H 0 0 0 0 0 0 0.3747 6.0414 9.2136 H 0 0 0 0 0 0 0.2116 4.5354 10.1253 H 0 0 0 0 0 0 3.1231 3.5482 9.4603 H 0 0 0 0 0 0 4.0086 2.2681 7.5455 H 0 0 0 0 0 0 0.7584 3.7317 5.0848 H 0 0 0 0 0 0 -0.1150 5.0053 7.0098 H 0 0 0 0 0 0 3.7811 1.4341 5.3418 H 0 0 0 0 0 0 3.4386 2.7822 4.2858 H 0 0 0 0 0 0 2.1910 -0.0447 6.9019 H 0 0 0 0 0 0 0.7092 -1.9790 7.4879 H 0 0 0 0 0 0 -1.0040 -2.7915 5.8840 H 0 0 0 0 0 0 -1.2872 -1.6966 3.6538 H 0 0 0 0 0 0 1.2032 2.4520 1.3553 H 0 0 0 0 0 0 -1.2094 1.3525 1.7439 H 0 0 0 0 0 0 -1.1477 -0.3878 1.8201 H 0 0 0 0 0 0 -0.3945 -0.0815 -0.3569 H 0 0 0 0 0 0 1.1529 -0.1416 0.4665 H 0 0 0 0 0 0 0.6047 1.7194 -1.0191 H 0 0 0 0 0 0 1.6421 2.4849 2.2921 N 0 3 0 0 0 0 2.3045 3.2211 2.4888 H 0 0 0 0 0 0 1 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 8 29 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 34 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03862703 > 49.1646 > 6.04669e-05 > 1 > ZINC03862703-1990 $$$$ ZINC03862796 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.1148 5.9558 -3.5367 C 0 0 0 0 0 0 -2.2833 5.2352 -2.3220 O 0 0 0 0 0 0 -2.5252 5.9513 -1.1673 C 0 0 0 0 0 0 -2.6543 7.3625 -1.1289 C 0 0 0 0 0 0 -2.8993 8.0239 0.0886 C 0 0 0 0 0 0 -3.0186 7.2869 1.2790 C 0 0 0 0 0 0 -2.8916 5.8865 1.2490 C 0 0 0 0 0 0 -2.6444 5.2108 0.0337 C 0 0 0 0 0 0 -2.5167 3.7402 0.0194 C 0 0 0 0 0 0 -3.6629 2.9296 0.1677 C 0 0 0 0 0 0 -3.5747 1.5484 0.1352 C 0 0 0 0 0 0 -1.2402 1.6346 -0.1830 C 0 0 0 0 0 0 -1.2731 3.0638 -0.1555 C 0 0 0 0 0 0 -0.0388 3.8304 -0.3016 C 0 0 0 0 0 0 0.9462 4.4224 -0.4172 N 0 0 0 0 0 0 -0.1127 0.9149 -0.3502 N 0 0 0 0 0 0 -4.9092 0.8724 0.2892 C 0 0 0 0 0 0 -5.8682 2.0493 0.5935 C 0 0 0 0 0 0 -5.0957 3.3697 0.3407 C 0 0 0 0 0 0 -1.9145 5.2554 -4.3475 H 0 0 0 0 0 0 -3.0154 6.5125 -3.7997 H 0 0 0 0 0 0 -1.2688 6.6425 -3.4802 H 0 0 0 0 0 0 -2.5692 7.9672 -2.0196 H 0 0 0 0 0 0 -2.9951 9.1009 0.1081 H 0 0 0 0 0 0 -3.2063 7.7984 2.2133 H 0 0 0 0 0 0 -2.9854 5.3312 2.1713 H 0 0 0 0 0 0 -0.0983 -0.0939 -0.3853 H 0 0 0 0 0 0 0.7880 1.3605 -0.4835 H 0 0 0 0 0 0 -5.1826 0.3732 -0.6416 H 0 0 0 0 0 0 -4.9010 0.1347 1.0930 H 0 0 0 0 0 0 -6.1465 2.0064 1.6478 H 0 0 0 0 0 0 -6.7965 1.9919 0.0233 H 0 0 0 0 0 0 -5.2076 4.0700 1.1696 H 0 0 0 0 0 0 -5.4382 3.8602 -0.5719 H 0 0 0 0 0 0 -2.3911 0.9314 -0.0346 N 0 3 0 0 0 0 -2.3950 -0.0909 -0.0538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03862796 > 51.9449 > 9.17527e-05 > 1 > ZINC03862796-1991 $$$$ ZINC03862797 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.4591 4.7861 -1.5423 C 0 0 0 0 0 0 -4.1700 4.3281 -1.9313 O 0 0 0 0 0 0 -3.3024 5.2340 -2.5058 C 0 0 0 0 0 0 -3.6260 6.5932 -2.7449 C 0 0 0 0 0 0 -2.6890 7.4547 -3.3448 C 0 0 0 0 0 0 -1.4219 6.9713 -3.7133 C 0 0 0 0 0 0 -1.0931 5.6241 -3.4792 C 0 0 0 0 0 0 -2.0243 4.7506 -2.8744 C 0 0 0 0 0 0 -1.6695 3.3348 -2.6338 C 0 0 0 0 0 0 -1.0354 2.9398 -1.4180 C 0 0 0 0 0 0 -0.7593 1.5578 -1.2126 C 0 0 0 0 0 0 -1.6772 0.9876 -3.3394 C 0 0 0 0 0 0 -1.9886 2.3446 -3.6032 C 0 0 0 0 0 0 -2.6408 2.7158 -4.8573 C 0 0 0 0 0 0 -3.1547 2.9932 -5.8537 N 0 0 0 0 0 0 -1.9416 -0.0268 -4.1876 N 0 0 0 0 0 0 -0.1369 0.9505 0.0430 C 0 0 0 0 0 0 -0.6577 1.5606 1.3486 C 0 0 0 0 0 0 0.1083 2.8240 1.7579 C 0 0 0 0 0 0 0.4547 3.7438 0.5792 C 0 0 0 0 0 0 -0.7290 4.0162 -0.3600 C 0 0 0 0 0 0 -5.3937 5.5748 -0.7913 H 0 0 0 0 0 0 -6.0297 5.1488 -2.3985 H 0 0 0 0 0 0 -6.0182 3.9604 -1.1020 H 0 0 0 0 0 0 -4.5889 7.0048 -2.4813 H 0 0 0 0 0 0 -2.9453 8.4897 -3.5251 H 0 0 0 0 0 0 -0.7049 7.6358 -4.1760 H 0 0 0 0 0 0 -0.1149 5.2646 -3.7651 H 0 0 0 0 0 0 -2.4012 0.1308 -5.0774 H 0 0 0 0 0 0 -1.7326 -0.9930 -3.9825 H 0 0 0 0 0 0 -0.3652 -0.1161 0.0674 H 0 0 0 0 0 0 0.9511 1.0130 -0.0112 H 0 0 0 0 0 0 -1.7283 1.7570 1.2713 H 0 0 0 0 0 0 -0.5504 0.8335 2.1551 H 0 0 0 0 0 0 1.0342 2.5442 2.2635 H 0 0 0 0 0 0 -0.4786 3.3705 2.4981 H 0 0 0 0 0 0 1.3098 3.3692 0.0149 H 0 0 0 0 0 0 0.7888 4.6929 1.0023 H 0 0 0 0 0 0 -0.4919 4.9553 -0.8586 H 0 0 0 0 0 0 -1.6338 4.2123 0.2178 H 0 0 0 0 0 0 -1.0847 0.6646 -2.1724 N 0 3 0 0 0 0 -0.8642 -0.3119 -1.9671 H 0 0 0 0 0 0 1 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 13 2 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03862797 > 53.2441 > 5.18216e-05 > 1 > ZINC03862797-1992 $$$$ ZINC03862803 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2392 -2.9194 -3.3411 C 0 0 0 0 0 0 0.3038 -2.2284 -2.2226 O 0 0 0 0 0 0 0.8254 -2.9746 -1.1853 C 0 0 0 0 0 0 0.9098 -4.3897 -1.2004 C 0 0 0 0 0 0 1.4606 -5.0838 -0.1076 C 0 0 0 0 0 0 1.9346 -4.3758 1.0097 C 0 0 0 0 0 0 1.8542 -2.9719 1.0325 C 0 0 0 0 0 0 1.2974 -2.2629 -0.0548 C 0 0 0 0 0 0 1.2286 -0.7893 -0.0088 C 0 0 0 0 0 0 2.4356 -0.0601 -0.0753 C 0 0 0 0 0 0 2.4208 1.3448 -0.0491 C 0 0 0 0 0 0 0.0451 1.3563 0.1110 C 0 0 0 0 0 0 0.0079 -0.0658 0.0960 C 0 0 0 0 0 0 -1.2667 -0.7724 0.1987 C 0 0 0 0 0 0 -2.2824 -1.3162 0.2821 N 0 0 0 0 0 0 -1.0508 2.1365 0.1982 N 0 0 0 0 0 0 3.6574 2.1834 -0.1250 C 0 0 0 0 0 0 4.8447 1.8862 0.7618 C 0 0 0 0 0 0 4.0166 3.1237 1.0023 C 0 0 0 0 0 0 -0.6351 -2.1968 -4.0547 H 0 0 0 0 0 0 0.5223 -3.5060 -3.8571 H 0 0 0 0 0 0 -1.0615 -3.5734 -3.0466 H 0 0 0 0 0 0 0.5605 -4.9727 -2.0396 H 0 0 0 0 0 0 1.5199 -6.1635 -0.1282 H 0 0 0 0 0 0 2.3581 -4.9125 1.8479 H 0 0 0 0 0 0 2.2211 -2.4406 1.8993 H 0 0 0 0 0 0 3.3766 -0.5898 -0.1611 H 0 0 0 0 0 0 -1.9829 1.7403 0.2409 H 0 0 0 0 0 0 -1.0168 3.1454 0.1907 H 0 0 0 0 0 0 3.8616 2.5046 -1.1458 H 0 0 0 0 0 0 4.7596 1.0843 1.4930 H 0 0 0 0 0 0 5.8409 2.0377 0.3497 H 0 0 0 0 0 0 4.4786 4.0760 0.7477 H 0 0 0 0 0 0 3.3859 3.1322 1.8893 H 0 0 0 0 0 0 1.2389 1.9895 0.0394 N 0 3 0 0 0 0 1.2857 3.0112 0.0523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03862803 > 37.7957 > 0.000156307 > 1 > ZINC03862803-1993 $$$$ ZINC03862842 3D Structure written by MMmdl. 35 39 0 0 1 0 999 V2000 -3.2683 4.0372 -8.8849 C 0 0 0 0 0 0 -4.5915 4.5137 -8.8663 C 0 0 0 0 0 0 -5.3145 4.5451 -7.6581 C 0 0 0 0 0 0 -4.7174 4.0983 -6.4533 C 0 0 0 0 0 0 -3.3800 3.6180 -6.4786 C 0 0 0 0 0 0 -2.6632 3.5905 -7.6958 C 0 0 0 0 0 0 -2.7846 3.1729 -5.2790 C 0 0 0 0 0 0 -3.5359 3.2132 -4.0634 C 0 0 0 0 0 0 -2.7599 2.7142 -2.9247 C 0 0 0 0 0 0 -3.0536 2.5572 -1.5462 C 0 0 0 0 0 0 -2.0599 2.0366 -0.7045 C 0 0 0 0 0 0 -0.8241 1.6874 -1.2219 C 0 0 0 0 0 0 -0.4636 1.8017 -2.5095 N 0 0 0 0 0 0 -1.4385 2.3105 -3.3211 C 0 0 0 0 0 0 -1.1547 2.5359 -5.0402 S 0 0 0 0 0 0 0.0956 1.1502 -0.1624 C 0 0 0 0 0 0 -0.6843 1.3910 1.1543 C 0 0 0 0 0 0 -2.1359 1.7786 0.7767 C 0 0 0 0 0 0 -5.4104 4.1129 -5.2133 C 0 0 0 0 0 0 -6.6765 4.5486 -5.0898 N 0 0 0 0 0 0 -2.7147 4.0139 -9.8143 H 0 0 0 0 0 0 -5.0496 4.8554 -9.7855 H 0 0 0 0 0 0 -6.3268 4.9179 -7.6873 H 0 0 0 0 0 0 -1.6453 3.2285 -7.7333 H 0 0 0 0 0 0 -4.0197 2.8313 -1.1505 H 0 0 0 0 0 0 0.2651 0.0877 -0.3384 H 0 0 0 0 0 0 1.0576 1.6635 -0.1754 H 0 0 0 0 0 0 -0.6361 0.5397 1.8341 H 0 0 0 0 0 0 -0.2265 2.2349 1.6720 H 0 0 0 0 0 0 -2.4800 2.6582 1.3225 H 0 0 0 0 0 0 -2.8255 0.9557 0.9699 H 0 0 0 0 0 0 -7.1806 4.5645 -4.2158 H 0 0 0 0 0 0 -7.1913 4.8883 -5.8905 H 0 0 0 0 0 0 -4.7914 3.6742 -4.0926 N 0 3 0 0 0 0 -5.2857 3.6831 -3.2005 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862842 > 31.6451 > 0.000121829 > 1 > ZINC03862842-1994 $$$$ ZINC03862848 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.5252 5.7974 1.6710 C 0 0 0 0 0 0 4.8402 5.0689 0.5635 C 0 0 0 0 0 0 4.2402 5.6028 -0.5487 C 0 0 0 0 0 0 3.6804 4.6154 -1.4117 C 0 0 0 0 0 0 3.8639 3.3398 -0.9426 C 0 0 0 0 0 0 4.7289 3.3285 0.5709 S 0 0 0 0 0 0 3.4475 2.0655 -1.5259 C 0 0 0 0 0 0 2.2093 1.4842 -1.1442 C 0 0 0 0 0 0 1.8335 0.2370 -1.6971 C 0 0 0 0 0 0 3.8295 0.1348 -2.9907 C 0 0 0 0 0 0 4.2664 1.3816 -2.4665 C 0 0 0 0 0 0 5.5444 1.9505 -2.8881 C 0 0 0 0 0 0 6.5562 2.3881 -3.2317 N 0 0 0 0 0 0 4.5298 -0.5944 -3.8828 N 0 0 0 0 0 0 0.5275 -0.4631 -1.3476 C 0 0 0 0 0 0 -0.1150 0.0787 -0.0653 C 0 0 0 0 0 0 -0.1200 1.6101 -0.0557 C 0 0 0 0 0 0 1.3054 2.1796 -0.1227 C 0 0 0 0 0 0 5.0957 5.5303 2.6370 H 0 0 0 0 0 0 6.5878 5.5539 1.6966 H 0 0 0 0 0 0 5.4328 6.8775 1.5520 H 0 0 0 0 0 0 4.1856 6.6600 -0.7705 H 0 0 0 0 0 0 3.1729 4.8788 -2.3288 H 0 0 0 0 0 0 4.2170 -1.4851 -4.2411 H 0 0 0 0 0 0 5.4321 -0.2888 -4.2297 H 0 0 0 0 0 0 0.6890 -1.5375 -1.2476 H 0 0 0 0 0 0 -0.1635 -0.3261 -2.1809 H 0 0 0 0 0 0 0.4417 -0.2796 0.8022 H 0 0 0 0 0 0 -1.1290 -0.3101 0.0395 H 0 0 0 0 0 0 -0.6960 1.9670 -0.9112 H 0 0 0 0 0 0 -0.6313 1.9876 0.8315 H 0 0 0 0 0 0 1.2466 3.2488 -0.3315 H 0 0 0 0 0 0 1.7756 2.0826 0.8572 H 0 0 0 0 0 0 2.6448 -0.3740 -2.5862 N 0 3 0 0 0 0 2.3174 -1.2697 -2.9545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862848 > 41.2179 > 7.52413e-05 > 1 > ZINC03862848-1995 $$$$ ZINC03862849 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4372 6.1977 2.7423 C 0 0 0 0 0 0 5.3401 6.0441 1.5139 C 0 0 0 0 0 0 4.7084 5.2429 0.4232 C 0 0 0 0 0 0 4.1313 5.7090 -0.7308 C 0 0 0 0 0 0 3.6144 4.6698 -1.5590 C 0 0 0 0 0 0 3.8054 3.4228 -1.0212 C 0 0 0 0 0 0 4.6260 3.5025 0.5146 S 0 0 0 0 0 0 3.4257 2.1137 -1.5499 C 0 0 0 0 0 0 2.1898 1.5284 -1.1671 C 0 0 0 0 0 0 1.8493 0.2485 -1.6657 C 0 0 0 0 0 0 3.8761 0.1211 -2.9083 C 0 0 0 0 0 0 4.2783 1.4002 -2.4370 C 0 0 0 0 0 0 5.5552 1.9721 -2.8576 C 0 0 0 0 0 0 6.5667 2.4116 -3.1997 N 0 0 0 0 0 0 4.6097 -0.6376 -3.7474 N 0 0 0 0 0 0 0.5484 -0.4583 -1.3107 C 0 0 0 0 0 0 -0.1331 0.1336 -0.0714 C 0 0 0 0 0 0 -0.1658 1.6632 -0.1379 C 0 0 0 0 0 0 1.2504 2.2558 -0.2014 C 0 0 0 0 0 0 4.9286 6.7913 3.5138 H 0 0 0 0 0 0 3.5030 6.6976 2.4848 H 0 0 0 0 0 0 4.1908 5.2289 3.1776 H 0 0 0 0 0 0 6.2792 5.5756 1.8117 H 0 0 0 0 0 0 5.6069 7.0325 1.1370 H 0 0 0 0 0 0 4.0630 6.7531 -1.0046 H 0 0 0 0 0 0 3.1287 4.8780 -2.5018 H 0 0 0 0 0 0 4.3214 -1.5507 -4.0678 H 0 0 0 0 0 0 5.5142 -0.3322 -4.0889 H 0 0 0 0 0 0 0.7268 -1.5232 -1.1540 H 0 0 0 0 0 0 -0.1256 -0.3757 -2.1649 H 0 0 0 0 0 0 0.4098 -0.1709 0.8248 H 0 0 0 0 0 0 -1.1421 -0.2688 0.0301 H 0 0 0 0 0 0 -0.7282 1.9667 -1.0226 H 0 0 0 0 0 0 -0.7041 2.0741 0.7179 H 0 0 0 0 0 0 1.1774 3.3121 -0.4641 H 0 0 0 0 0 0 1.6995 2.2158 0.7923 H 0 0 0 0 0 0 2.6917 -0.3898 -2.5053 N 0 3 0 0 0 0 2.3890 -1.3086 -2.8359 H 0 0 0 0 0 0 1 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 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 12 2 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 37 2 0 0 0 12 13 1 0 0 0 13 14 3 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03862849 > 37.4603 > 8.40395e-05 > 1 > ZINC03862849-1996 $$$$ ZINC03862990 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5482 -3.8032 6.1765 C 0 0 0 0 0 0 -1.4771 -4.0290 4.9772 C 0 0 0 0 0 0 -1.6982 -2.8090 4.2736 O 0 0 0 0 0 0 -2.7217 -1.9914 4.6166 C 0 0 0 0 0 0 -3.5069 -2.2594 5.5240 O 0 0 0 0 0 0 -2.7859 -0.7295 3.7872 C 0 0 0 0 0 0 -3.4402 0.4318 4.2964 C 0 0 0 0 0 0 -3.0086 1.6697 2.3037 C 0 0 0 0 0 0 -2.3352 0.5631 1.7221 C 0 0 0 0 0 0 -2.2316 -0.6434 2.4712 C 0 0 0 0 0 0 -1.6092 -1.7076 1.8681 O 0 0 0 0 0 0 -1.7636 0.6266 0.2935 C 0 0 0 0 0 0 -1.0294 1.9148 -0.0444 C 0 0 0 0 0 0 0.0811 2.3197 0.7269 C 0 0 0 0 0 0 0.7336 3.5342 0.4412 C 0 0 0 0 0 0 0.2828 4.3443 -0.6183 C 0 0 0 0 0 0 -0.8160 3.9367 -1.3985 C 0 0 0 0 0 0 -1.4705 2.7227 -1.1150 C 0 0 0 0 0 0 -3.1784 2.8505 1.6873 N 0 0 0 0 0 0 -4.0764 0.5398 5.6781 C 0 0 0 0 0 0 0.4101 -3.3878 5.8640 H 0 0 0 0 0 0 -0.9929 -3.1220 6.9027 H 0 0 0 0 0 0 -0.3487 -4.7441 6.6904 H 0 0 0 0 0 0 -2.4179 -4.4805 5.2971 H 0 0 0 0 0 0 -1.0142 -4.7389 4.2912 H 0 0 0 0 0 0 -1.4418 -2.4348 2.4579 H 0 0 0 0 0 0 -2.5855 0.4680 -0.4058 H 0 0 0 0 0 0 -1.0561 -0.1800 0.1015 H 0 0 0 0 0 0 0.4445 1.7017 1.5366 H 0 0 0 0 0 0 1.5901 3.8418 1.0257 H 0 0 0 0 0 0 0.7929 5.2707 -0.8451 H 0 0 0 0 0 0 -1.1447 4.5517 -2.2254 H 0 0 0 0 0 0 -2.3032 2.4175 -1.7348 H 0 0 0 0 0 0 -2.6081 3.0424 0.8679 H 0 0 0 0 0 0 -3.4837 3.6760 2.1792 H 0 0 0 0 0 0 -4.9651 -0.0900 5.7437 H 0 0 0 0 0 0 -3.3781 0.2290 6.4567 H 0 0 0 0 0 0 -4.3821 1.5603 5.9112 H 0 0 0 0 0 0 -3.5207 1.5527 3.5429 N 0 3 0 0 0 0 -4.0150 2.3443 3.9607 H 0 0 0 0 0 0 1 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 2 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 39 2 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 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 16 31 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862990 > 50.9358 > 7.87108e-05 > 1 > ZINC03862990-1997 $$$$ ZINC03863011 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.1979 3.4414 1.3700 C 0 0 0 0 0 0 6.4847 4.7975 1.2724 C 0 0 0 0 0 0 5.0846 4.7718 1.8861 C 0 0 0 0 0 0 4.8285 5.1949 3.2377 C 0 0 0 0 0 0 3.6262 5.2011 3.8318 N 0 0 0 0 0 0 2.5916 4.7603 3.0183 N 0 3 0 0 0 0 1.3488 4.7036 3.4637 C 0 0 0 0 0 0 0.5792 4.2382 2.4744 N 0 0 0 0 0 0 1.4699 4.0556 1.4602 N 0 0 0 0 0 0 2.7572 4.3577 1.7691 C 0 0 0 0 0 0 3.9964 4.3326 1.1562 C 0 0 0 0 0 0 4.1544 3.8692 -0.1228 O 0 0 0 0 0 0 1.0682 3.6000 0.1154 C 0 0 0 0 0 0 0.6502 4.7671 -0.7728 C 0 0 0 0 0 0 1.5781 5.3142 -1.6876 C 0 0 0 0 0 0 1.2177 6.3954 -2.5142 C 0 0 0 0 0 0 -0.0782 6.9369 -2.4387 C 0 0 0 0 0 0 -1.0141 6.3898 -1.5419 C 0 0 0 0 0 0 -0.6596 5.3073 -0.7138 C 0 0 0 0 0 0 -1.8553 4.6645 0.3539 Cl 0 0 0 0 0 0 5.9788 5.6751 4.1072 C 0 0 0 0 0 0 7.3292 3.1309 2.4073 H 0 0 0 0 0 0 6.6479 2.6527 0.8554 H 0 0 0 0 0 0 8.1907 3.4930 0.9200 H 0 0 0 0 0 0 6.4212 5.1064 0.2281 H 0 0 0 0 0 0 7.0982 5.5655 1.7434 H 0 0 0 0 0 0 1.0113 4.9829 4.4531 H 0 0 0 0 0 0 5.0498 3.8046 -0.4298 H 0 0 0 0 0 0 0.2354 2.9050 0.2319 H 0 0 0 0 0 0 1.8642 3.0155 -0.3422 H 0 0 0 0 0 0 2.5715 4.9032 -1.7785 H 0 0 0 0 0 0 1.9310 6.8055 -3.2159 H 0 0 0 0 0 0 -0.3600 7.7630 -3.0766 H 0 0 0 0 0 0 -2.0140 6.7975 -1.4938 H 0 0 0 0 0 0 6.7906 4.9473 4.1198 H 0 0 0 0 0 0 6.3674 6.6256 3.7404 H 0 0 0 0 0 0 5.6624 5.8267 5.1405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 6 1 M END > ZINC03863011 > 81.4059 > 0.000134725 > 1 > ZINC03863011-1998 $$$$ ZINC03863071 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3878 -0.7985 -2.8658 C 0 0 0 0 0 0 2.2565 -2.2463 -2.4684 C 0 0 0 0 0 0 2.5998 -3.2929 -3.3023 C 0 0 0 0 0 0 2.3555 -4.8698 -2.6103 S 0 0 0 0 0 0 1.7630 -4.1560 -1.1252 C 0 0 0 0 0 0 1.7613 -2.7286 -1.1814 C 0 0 0 0 0 0 1.2867 -2.0907 0.0055 C 0 0 0 0 0 0 0.8627 -2.8755 1.1233 C 0 0 0 0 0 0 0.9087 -4.3004 1.0660 C 0 0 0 0 0 0 0.5284 -5.1122 2.0732 N 0 0 0 0 0 0 0.3776 -2.2193 2.3362 C 0 0 0 0 0 0 -0.0080 -1.7162 3.3013 N 0 0 0 0 0 0 1.2392 -0.6172 0.0645 C 0 0 0 0 0 0 0.0802 0.0812 -0.3432 C 0 0 0 0 0 0 0.0321 1.4870 -0.2819 C 0 0 0 0 0 0 1.1426 2.2095 0.1915 C 0 0 0 0 0 0 2.2999 1.5246 0.6047 C 0 0 0 0 0 0 2.3466 0.1188 0.5429 C 0 0 0 0 0 0 3.1418 -3.1933 -4.6929 C 0 0 0 0 0 0 3.0633 -0.2616 -2.1995 H 0 0 0 0 0 0 2.7800 -0.6707 -3.8745 H 0 0 0 0 0 0 1.4244 -0.2888 -2.8402 H 0 0 0 0 0 0 0.5649 -6.1205 2.0229 H 0 0 0 0 0 0 0.1788 -4.7453 2.9521 H 0 0 0 0 0 0 -0.7840 -0.4547 -0.7099 H 0 0 0 0 0 0 -0.8578 2.0150 -0.5957 H 0 0 0 0 0 0 1.1053 3.2892 0.2410 H 0 0 0 0 0 0 3.1511 2.0815 0.9716 H 0 0 0 0 0 0 3.2454 -0.3878 0.8654 H 0 0 0 0 0 0 3.3261 -4.1787 -5.1222 H 0 0 0 0 0 0 2.4415 -2.6744 -5.3481 H 0 0 0 0 0 0 4.0855 -2.6471 -4.7054 H 0 0 0 0 0 0 1.3583 -4.8937 -0.0586 N 0 3 0 0 0 0 1.4098 -5.9117 -0.1472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03863071 > 67.8654 > 6.60264e-05 > 1 > ZINC03863071-1999 $$$$ ZINC03863221 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.7021 1.6606 -4.6290 C 0 0 0 0 0 0 3.5068 1.6343 -3.3250 C 0 0 0 0 0 0 3.2176 2.8545 -2.4346 C 0 0 0 0 0 0 4.0232 2.8411 -1.1331 C 0 0 0 0 0 0 5.2991 3.4536 -1.0843 C 0 0 0 0 0 0 5.5690 2.8616 1.2065 C 0 0 0 0 0 0 4.2973 2.2296 1.2217 C 0 0 0 0 0 0 3.5080 2.2158 0.0378 C 0 0 0 0 0 0 2.1801 1.5674 0.0199 C 0 0 0 0 0 0 1.0129 2.3161 0.2913 C 0 0 0 0 0 0 -0.2535 1.7003 0.2785 C 0 0 0 0 0 0 -0.3650 0.3267 -0.0051 C 0 0 0 0 0 0 0.7902 -0.4295 -0.2752 C 0 0 0 0 0 0 2.0555 0.1885 -0.2614 C 0 0 0 0 0 0 3.8062 1.6012 2.4461 C 0 0 0 0 0 0 3.4329 1.1092 3.4215 N 0 0 0 0 0 0 6.3910 2.9293 2.2734 N 0 0 0 0 0 0 5.9394 4.1483 -2.2756 C 0 0 0 0 0 0 2.9338 2.5447 -5.2241 H 0 0 0 0 0 0 2.9233 0.7855 -5.2414 H 0 0 0 0 0 0 1.6288 1.6605 -4.4338 H 0 0 0 0 0 0 4.5692 1.5854 -3.5655 H 0 0 0 0 0 0 3.2733 0.7145 -2.7887 H 0 0 0 0 0 0 2.1497 2.9062 -2.2211 H 0 0 0 0 0 0 3.4227 3.7701 -2.9893 H 0 0 0 0 0 0 1.0798 3.3725 0.5098 H 0 0 0 0 0 0 -1.1428 2.2793 0.4869 H 0 0 0 0 0 0 -1.3371 -0.1474 -0.0142 H 0 0 0 0 0 0 0.7023 -1.4853 -0.4919 H 0 0 0 0 0 0 2.9319 -0.4078 -0.4720 H 0 0 0 0 0 0 7.2938 3.3811 2.2529 H 0 0 0 0 0 0 6.1391 2.5220 3.1672 H 0 0 0 0 0 0 5.3921 5.0577 -2.5277 H 0 0 0 0 0 0 6.9741 4.4293 -2.0767 H 0 0 0 0 0 0 5.9421 3.4993 -3.1518 H 0 0 0 0 0 0 6.0051 3.4384 0.0660 N 0 3 0 0 0 0 6.9186 3.8972 0.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 18 1 0 0 0 5 36 2 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 3 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03863221 > 44.5711 > 0.000158091 > 1 > ZINC03863221-2000 $$$$ ZINC03863289 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0369 0.3157 0.3535 C 0 0 0 0 0 0 -0.7763 1.1089 1.4110 C 0 0 0 0 0 0 -1.9540 1.8030 1.0810 C 0 0 0 0 0 0 -2.6433 2.5456 2.0612 C 0 0 0 0 0 0 -2.1501 2.6056 3.3890 C 0 0 0 0 0 0 -0.9787 1.8723 3.7295 C 0 0 0 0 0 0 -0.2975 1.1423 2.7333 C 0 0 0 0 0 0 -0.4430 1.7951 5.1510 C 0 0 0 0 0 0 -2.8506 3.3333 4.2857 N 0 0 0 0 0 0 -2.3427 4.2051 5.2395 C 0 0 0 0 0 0 -3.0467 4.8535 6.1875 C 0 0 0 0 0 0 -4.4724 4.8159 6.5119 C 0 0 0 0 0 0 -5.5518 4.0902 5.9727 C 0 0 0 0 0 0 -6.8345 4.2929 6.5324 C 0 0 0 0 0 0 -7.0214 5.1985 7.6064 C 0 0 0 0 0 0 -5.9276 5.9144 8.1430 C 0 0 0 0 0 0 -4.6652 5.6936 7.5677 C 0 0 0 0 0 0 -3.4330 6.2551 7.9118 N 0 0 0 0 0 0 -2.4425 5.7895 7.1374 C 0 0 0 0 0 0 -1.2640 6.1194 7.2475 O 0 0 0 0 0 0 -3.9044 3.2944 1.6598 C 0 0 0 0 0 0 -0.4038 -0.7105 0.3284 H 0 0 0 0 0 0 1.0332 0.2938 0.5613 H 0 0 0 0 0 0 -0.1776 0.7562 -0.6340 H 0 0 0 0 0 0 -2.3272 1.7685 0.0679 H 0 0 0 0 0 0 0.5950 0.5904 2.9901 H 0 0 0 0 0 0 0.1907 2.6543 5.3687 H 0 0 0 0 0 0 -1.2566 1.7645 5.8760 H 0 0 0 0 0 0 0.1522 0.8940 5.2971 H 0 0 0 0 0 0 -3.8271 3.4412 4.0649 H 0 0 0 0 0 0 -1.2778 4.3745 5.1517 H 0 0 0 0 0 0 -5.4116 3.3902 5.1642 H 0 0 0 0 0 0 -7.6808 3.7477 6.1395 H 0 0 0 0 0 0 -8.0087 5.3391 8.0226 H 0 0 0 0 0 0 -6.0618 6.6015 8.9656 H 0 0 0 0 0 0 -3.3036 6.9188 8.6572 H 0 0 0 0 0 0 -3.8086 4.3544 1.8984 H 0 0 0 0 0 0 -4.0953 3.2109 0.5899 H 0 0 0 0 0 0 -4.7693 2.8933 2.1881 H 0 0 0 0 0 0 1 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 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 31 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 32 1 0 0 0 14 15 1 0 0 0 14 33 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 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03863289 > 28.2097 > 0.000124471 > 1 > ZINC03863289-2001 $$$$ ZINC03863290 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.1813 -4.2733 -0.5813 C 0 0 0 0 0 0 -4.7034 -3.9707 -0.4408 C 0 0 0 0 0 0 -3.7552 -5.0077 -0.5269 C 0 0 0 0 0 0 -2.3828 -4.7232 -0.3992 C 0 0 0 0 0 0 -1.9394 -3.3943 -0.1842 C 0 0 0 0 0 0 -2.8944 -2.3542 -0.0994 C 0 0 0 0 0 0 -4.2720 -2.6462 -0.2293 C 0 0 0 0 0 0 -2.4175 -1.1098 0.1047 N 0 0 0 0 0 0 -3.1041 0.0920 0.2332 C 0 0 0 0 0 0 -2.5481 1.3063 0.4129 C 0 0 0 0 0 0 -1.1454 1.7107 0.5179 C 0 0 0 0 0 0 0.0616 0.9866 0.4666 C 0 0 0 0 0 0 1.2730 1.7028 0.6057 C 0 0 0 0 0 0 1.2672 3.1078 0.7910 C 0 0 0 0 0 0 0.0489 3.8219 0.8401 C 0 0 0 0 0 0 -1.1390 3.0854 0.6992 C 0 0 0 0 0 0 -2.4597 3.5408 0.7098 N 0 0 0 0 0 0 -3.3318 2.5361 0.5448 C 0 0 0 0 0 0 -4.5525 2.6765 0.5170 O 0 0 0 0 0 0 -0.6096 -3.0389 -0.0500 O 0 0 0 0 0 0 0.3702 -4.0634 -0.1277 C 0 0 0 0 0 0 -6.5049 -4.0996 -1.6079 H 0 0 0 0 0 0 -6.3975 -5.3104 -0.3235 H 0 0 0 0 0 0 -6.7710 -3.6343 0.0770 H 0 0 0 0 0 0 -4.0753 -6.0265 -0.6921 H 0 0 0 0 0 0 -1.6891 -5.5458 -0.4712 H 0 0 0 0 0 0 -5.0141 -1.8662 -0.1708 H 0 0 0 0 0 0 -1.4090 -1.0966 0.1644 H 0 0 0 0 0 0 -4.1797 0.0114 0.1840 H 0 0 0 0 0 0 0.0742 -0.0827 0.3252 H 0 0 0 0 0 0 2.2134 1.1717 0.5700 H 0 0 0 0 0 0 2.2028 3.6380 0.8953 H 0 0 0 0 0 0 0.0369 4.8928 0.9807 H 0 0 0 0 0 0 -2.7232 4.5050 0.8264 H 0 0 0 0 0 0 1.3599 -3.6245 -0.0018 H 0 0 0 0 0 0 0.2361 -4.8043 0.6616 H 0 0 0 0 0 0 0.3517 -4.5601 -1.0987 H 0 0 0 0 0 0 1 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 20 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 29 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 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 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03863290 > 36.3975 > 0.000114786 > 1 > ZINC03863290-2002 $$$$ ZINC03863323 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.4315 2.3806 -3.0567 C 0 0 0 0 0 0 -4.3040 1.5907 -2.4234 C 0 0 0 0 0 0 -3.2746 1.0601 -3.2251 C 0 0 0 0 0 0 -2.2302 0.3224 -2.6361 C 0 0 0 0 0 0 -2.2021 0.1028 -1.2408 C 0 0 0 0 0 0 -3.2385 0.6390 -0.4453 C 0 0 0 0 0 0 -4.2840 1.3774 -1.0313 C 0 0 0 0 0 0 -1.1058 -0.6710 -0.6208 C 0 0 0 0 0 0 0.0092 -0.0021 -0.0339 C 0 0 0 0 0 0 1.0200 -0.7858 0.5928 C 0 0 0 0 0 0 -0.1099 -2.8126 0.0367 C 0 0 0 0 0 0 -1.1588 -2.0920 -0.5878 C 0 0 0 0 0 0 -2.2854 -2.8091 -1.1818 C 0 0 0 0 0 0 -3.1677 -3.3910 -1.6467 N 0 0 0 0 0 0 -0.0633 -4.1576 0.1229 N 0 0 0 0 0 0 2.2517 -0.2417 1.3142 C 0 0 0 0 0 0 1.9771 1.0102 2.1541 C 0 0 0 0 0 0 2.0620 2.3030 1.3345 C 0 0 0 0 0 0 1.4455 2.1861 -0.0660 C 0 0 0 0 0 0 0.0542 1.5371 -0.0754 C 0 0 0 0 0 0 -6.2460 1.7139 -3.3416 H 0 0 0 0 0 0 -5.8256 3.1254 -2.3643 H 0 0 0 0 0 0 -5.0894 2.9038 -3.9503 H 0 0 0 0 0 0 -3.2849 1.2174 -4.2950 H 0 0 0 0 0 0 -1.4480 -0.0734 -3.2680 H 0 0 0 0 0 0 -3.2392 0.4881 0.6249 H 0 0 0 0 0 0 -5.0726 1.7793 -0.4097 H 0 0 0 0 0 0 -0.7940 -4.7420 -0.2679 H 0 0 0 0 0 0 0.6887 -4.6616 0.5702 H 0 0 0 0 0 0 2.6307 -1.0106 1.9892 H 0 0 0 0 0 0 3.0552 -0.0623 0.5980 H 0 0 0 0 0 0 1.0115 0.9238 2.6548 H 0 0 0 0 0 0 2.7166 1.0775 2.9537 H 0 0 0 0 0 0 1.5774 3.1080 1.8898 H 0 0 0 0 0 0 3.1059 2.6038 1.2301 H 0 0 0 0 0 0 2.1122 1.6674 -0.7563 H 0 0 0 0 0 0 1.3598 3.1993 -0.4632 H 0 0 0 0 0 0 -0.4207 1.8846 -0.9929 H 0 0 0 0 0 0 -0.5536 1.9351 0.7387 H 0 0 0 0 0 0 0.9122 -2.1323 0.5934 N 0 3 0 0 0 0 1.6688 -2.6405 1.0561 H 0 0 0 0 0 0 1 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 20 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 40 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03863323 > 51.2678 > 7.57508e-05 > 1 > ZINC03863323-2003 $$$$ ZINC03863327 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2075 3.1361 -2.4077 C 0 0 0 0 0 0 -0.0031 2.5131 -1.1126 N 0 0 0 0 0 0 -0.5011 1.2716 -0.7566 C 0 0 0 0 0 0 -0.0921 0.9933 0.5159 C 0 0 0 0 0 0 0.6825 2.0966 0.9659 C 0 0 0 0 0 0 0.7030 3.0309 -0.0314 C 0 0 0 0 0 0 1.3714 4.2956 -0.0921 C 0 0 0 0 0 0 0.9131 5.5717 -0.1554 C 0 0 0 0 0 0 1.8809 6.6658 -0.2510 C 0 0 0 0 0 0 3.1021 6.5194 -0.2927 O 0 0 0 0 0 0 1.3849 7.9005 -0.3048 N 0 0 0 0 0 0 0.0990 8.2584 -0.2816 C 0 0 0 0 0 0 -0.1558 9.4581 -0.3504 O 0 0 0 0 0 0 -0.8436 7.2726 -0.1863 N 0 0 0 0 0 0 -0.5186 5.9396 -0.1080 C 0 0 0 0 0 0 -1.3994 5.0813 -0.0073 O 0 0 0 0 0 0 -2.2925 7.6619 -0.1621 C 0 0 0 0 0 0 -2.7796 8.3314 -1.4723 C 0 0 0 0 0 0 -4.2958 8.5836 -1.4270 C 0 0 0 0 0 0 -4.6865 9.4139 -0.1925 C 0 0 0 0 0 0 -4.2099 8.7449 1.1080 C 0 0 0 0 0 0 -2.6931 8.4934 1.0829 C 0 0 0 0 0 0 -0.3984 2.3731 -3.1626 H 0 0 0 0 0 0 -1.0659 3.8060 -2.3614 H 0 0 0 0 0 0 0.6778 3.6989 -2.7030 H 0 0 0 0 0 0 -1.0995 0.6919 -1.4449 H 0 0 0 0 0 0 -0.3201 0.0901 1.0633 H 0 0 0 0 0 0 1.1660 2.1986 1.9266 H 0 0 0 0 0 0 2.4442 4.1651 -0.1253 H 0 0 0 0 0 0 2.0527 8.6517 -0.3726 H 0 0 0 0 0 0 -2.9242 6.7770 -0.0850 H 0 0 0 0 0 0 -2.2786 9.2838 -1.6452 H 0 0 0 0 0 0 -2.5437 7.6975 -2.3279 H 0 0 0 0 0 0 -4.8274 7.6310 -1.4106 H 0 0 0 0 0 0 -4.6139 9.0967 -2.3353 H 0 0 0 0 0 0 -5.7681 9.5512 -0.1645 H 0 0 0 0 0 0 -4.2518 10.4116 -0.2706 H 0 0 0 0 0 0 -4.7373 7.8002 1.2487 H 0 0 0 0 0 0 -4.4679 9.3701 1.9635 H 0 0 0 0 0 0 -2.3980 7.9707 1.9936 H 0 0 0 0 0 0 -2.1848 9.4574 1.1009 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 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03863327 > -9.02036 > 6.22394e-05 > 1 > ZINC03863327-2004 $$$$ ZINC03863352 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.7779 2.8197 7.2544 C 0 0 0 0 0 0 1.1417 1.5874 7.0178 C 0 0 0 0 0 0 0.4189 1.3846 5.8269 C 0 0 0 0 0 0 0.3249 2.4109 4.8601 C 0 0 0 0 0 0 0.9693 3.6440 5.1071 C 0 0 0 0 0 0 1.6924 3.8477 6.2977 C 0 0 0 0 0 0 -0.4508 2.2048 3.6191 C 0 0 0 0 0 0 0.1363 1.6978 2.4259 C 0 0 0 0 0 0 -0.6515 1.5265 1.2461 C 0 0 0 0 0 0 -2.0379 1.8426 1.3251 C 0 0 0 0 0 0 -1.8282 2.5132 3.6031 C 0 0 0 0 0 0 -2.4647 2.9961 4.6833 N 0 0 0 0 0 0 -3.0601 1.6683 0.2035 C 0 0 0 0 0 0 -2.8806 0.3762 -0.6000 C 0 0 0 0 0 0 -1.8703 0.5270 -1.7425 C 0 0 0 0 0 0 -0.6460 1.3756 -1.3741 C 0 0 0 0 0 0 0.0046 0.9797 -0.0406 C 0 0 0 0 0 0 1.5533 1.3409 2.4376 C 0 0 0 0 0 0 2.6736 1.0578 2.4443 N 0 0 0 0 0 0 2.3405 2.9730 8.1656 H 0 0 0 0 0 0 1.2184 0.7951 7.7502 H 0 0 0 0 0 0 -0.0548 0.4262 5.6633 H 0 0 0 0 0 0 0.9241 4.4460 4.3828 H 0 0 0 0 0 0 2.1914 4.7904 6.4774 H 0 0 0 0 0 0 -3.4457 3.2311 4.7061 H 0 0 0 0 0 0 -1.9547 3.1568 5.5445 H 0 0 0 0 0 0 -3.0523 2.5416 -0.4508 H 0 0 0 0 0 0 -4.0596 1.6438 0.6405 H 0 0 0 0 0 0 -3.8368 0.0891 -1.0406 H 0 0 0 0 0 0 -2.6056 -0.4454 0.0633 H 0 0 0 0 0 0 -2.3592 0.9813 -2.6062 H 0 0 0 0 0 0 -1.5537 -0.4645 -2.0712 H 0 0 0 0 0 0 -0.8780 2.4415 -1.3839 H 0 0 0 0 0 0 0.0867 1.2400 -2.1719 H 0 0 0 0 0 0 0.0825 -0.1066 0.0302 H 0 0 0 0 0 0 1.0291 1.3467 -0.1102 H 0 0 0 0 0 0 -2.5465 2.3162 2.4829 N 0 3 0 0 0 0 -3.5466 2.5282 2.4813 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 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 3 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03863352 > 42.1138 > 0.000106137 > 1 > ZINC03863352-2005 $$$$ ZINC03863357 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5660 6.3535 1.1496 C 0 0 0 0 0 0 0.1100 5.6824 -0.1599 C 0 0 0 0 0 0 1.1405 5.9466 -1.2742 C 0 0 0 0 0 0 -1.2243 6.3294 -0.5849 C 0 0 0 0 0 0 -0.0225 4.1698 0.0626 C 0 0 0 0 0 0 -1.2198 3.4421 -0.0982 C 0 0 0 0 0 0 -1.2501 2.0502 0.1324 C 0 0 0 0 0 0 -0.0466 1.4013 0.5222 C 0 0 0 0 0 0 1.1380 2.1736 0.6712 C 0 0 0 0 0 0 2.3314 1.6622 1.0348 N 0 0 0 0 0 0 -0.0254 -0.0402 0.7542 C 0 0 0 0 0 0 0.0052 -1.1787 0.9419 N 0 0 0 0 0 0 -2.5316 1.3414 -0.0515 C 0 0 0 0 0 0 -3.2478 0.8311 1.0558 C 0 0 0 0 0 0 -4.4740 0.1613 0.8720 C 0 0 0 0 0 0 -5.0015 -0.0015 -0.4214 C 0 0 0 0 0 0 -4.3021 0.5074 -1.5301 C 0 0 0 0 0 0 -3.0757 1.1767 -1.3455 C 0 0 0 0 0 0 -6.1784 -0.6422 -0.5981 F 0 0 0 0 0 0 1.5399 5.9945 1.4817 H 0 0 0 0 0 0 0.6496 7.4351 1.0327 H 0 0 0 0 0 0 -0.1436 6.1697 1.9576 H 0 0 0 0 0 0 0.8444 5.4701 -2.2098 H 0 0 0 0 0 0 1.2436 7.0143 -1.4738 H 0 0 0 0 0 0 2.1324 5.5751 -1.0176 H 0 0 0 0 0 0 -1.9984 6.2030 0.1733 H 0 0 0 0 0 0 -1.1094 7.4037 -0.7383 H 0 0 0 0 0 0 -1.5965 5.9175 -1.5239 H 0 0 0 0 0 0 -2.1373 3.9334 -0.3941 H 0 0 0 0 0 0 2.4541 0.6735 1.2233 H 0 0 0 0 0 0 3.1679 2.2192 1.1331 H 0 0 0 0 0 0 -2.8639 0.9479 2.0594 H 0 0 0 0 0 0 -5.0177 -0.2307 1.7200 H 0 0 0 0 0 0 -4.7141 0.3796 -2.5213 H 0 0 0 0 0 0 -2.5542 1.5593 -2.2115 H 0 0 0 0 0 0 1.0916 3.5043 0.4380 N 0 3 0 0 0 0 1.9314 4.0786 0.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03863357 > 19.6143 > 6.2061e-05 > 1 > ZINC03863357-2006 $$$$ ZINC03863381 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4942 3.8372 -1.4643 C 0 0 0 0 0 0 -3.9670 3.9929 -0.0326 C 0 0 0 0 0 0 -2.5339 4.2359 -0.0117 N 0 0 0 0 0 0 -1.5331 3.2575 -0.0330 C 0 0 0 0 0 0 -1.6432 1.8520 -0.0835 C 0 0 0 0 0 0 -0.4862 1.0525 -0.0935 C 0 0 0 0 0 0 0.7842 1.6543 -0.0532 C 0 0 0 0 0 0 0.9002 3.0563 -0.0046 C 0 0 0 0 0 0 -0.2491 3.8815 0.0054 C 0 0 0 0 0 0 -0.4850 5.2969 0.0448 C 0 0 0 0 0 0 -1.8863 5.4721 0.0293 C 0 0 0 0 0 0 -1.7342 7.8385 0.0926 C 0 0 0 0 0 0 -0.3064 7.7590 0.1144 C 0 0 0 0 0 0 0.2971 6.4720 0.0894 C 0 0 0 0 0 0 0.5690 8.9783 0.1608 C 0 0 0 0 0 0 0.1212 10.1267 0.1829 O 0 0 0 0 0 0 1.8842 8.6939 0.1758 O 0 0 0 0 0 0 2.8339 9.7495 0.2193 C 0 0 0 0 0 0 4.2453 9.1564 0.2278 C 0 0 0 0 0 0 -2.4242 8.9937 0.1101 N 0 0 0 0 0 0 -4.3104 4.7328 -2.0581 H 0 0 0 0 0 0 -4.0150 2.9981 -1.9707 H 0 0 0 0 0 0 -5.5687 3.6507 -1.4658 H 0 0 0 0 0 0 -4.1787 3.0944 0.5485 H 0 0 0 0 0 0 -4.4757 4.8120 0.4755 H 0 0 0 0 0 0 -2.6130 1.3772 -0.1166 H 0 0 0 0 0 0 -0.5725 -0.0245 -0.1323 H 0 0 0 0 0 0 1.6719 1.0372 -0.0609 H 0 0 0 0 0 0 1.8848 3.4997 0.0239 H 0 0 0 0 0 0 1.3709 6.3558 0.1021 H 0 0 0 0 0 0 2.7062 10.4015 -0.6464 H 0 0 0 0 0 0 2.6764 10.3558 1.1127 H 0 0 0 0 0 0 4.4309 8.5623 -0.6674 H 0 0 0 0 0 0 4.9958 9.9468 0.2611 H 0 0 0 0 0 0 4.4010 8.5165 1.0968 H 0 0 0 0 0 0 -1.9213 9.8778 0.1407 H 0 0 0 0 0 0 -3.4304 9.0626 0.0937 H 0 0 0 0 0 0 -2.4671 6.7010 0.0516 N 0 3 0 0 0 0 -3.4862 6.7326 0.0318 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 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 14 2 0 0 0 10 11 1 0 0 0 11 38 2 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 12 38 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 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03863381 > 25.7075 > 0.000137286 > 1 > ZINC03863381-2007 $$$$ ZINC03863395 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8248 1.3214 -1.2975 C 0 0 0 0 0 0 -0.0074 1.0344 -0.0333 C 0 0 0 0 0 0 -0.6718 1.6065 1.2109 C 0 0 0 0 0 0 -0.3078 2.8371 1.8085 C 0 0 0 0 0 0 -0.9966 3.2742 2.9753 C 0 0 0 0 0 0 -2.0452 2.4607 3.4910 C 0 0 0 0 0 0 -2.3827 1.2512 2.8277 C 0 0 0 0 0 0 -3.3696 0.4223 3.2239 N 0 0 0 0 0 0 -2.7714 2.8654 4.6925 C 0 0 0 0 0 0 -3.3520 3.1731 5.6416 N 0 0 0 0 0 0 -0.6321 4.5510 3.6274 C 0 0 0 0 0 0 0.4511 4.6021 4.5336 C 0 0 0 0 0 0 0.8073 5.8122 5.1600 C 0 0 0 0 0 0 0.0828 6.9865 4.8848 C 0 0 0 0 0 0 -0.9961 6.9492 3.9821 C 0 0 0 0 0 0 -1.3520 5.7395 3.3555 C 0 0 0 0 0 0 -2.6791 5.7202 2.2494 Cl 0 0 0 0 0 0 0.8058 3.6788 1.1877 C 0 0 0 0 0 0 -0.3375 0.9024 -2.1787 H 0 0 0 0 0 0 -1.8238 0.8892 -1.2364 H 0 0 0 0 0 0 -0.9354 2.3938 -1.4620 H 0 0 0 0 0 0 0.1096 -0.0439 0.0863 H 0 0 0 0 0 0 1.0070 1.4170 -0.1486 H 0 0 0 0 0 0 -3.6205 -0.4202 2.7271 H 0 0 0 0 0 0 -3.9568 0.6361 4.0223 H 0 0 0 0 0 0 1.0192 3.7096 4.7548 H 0 0 0 0 0 0 1.6367 5.8429 5.8540 H 0 0 0 0 0 0 0.3536 7.9166 5.3658 H 0 0 0 0 0 0 -1.5525 7.8517 3.7706 H 0 0 0 0 0 0 0.7056 3.7149 0.1025 H 0 0 0 0 0 0 0.8065 4.7157 1.5223 H 0 0 0 0 0 0 1.7807 3.2520 1.4262 H 0 0 0 0 0 0 -1.6842 0.8842 1.7326 N 0 3 0 0 0 0 -1.9132 0.0161 1.2433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 2 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 3 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03863395 > 32.2706 > 7.52093e-05 > 1 > ZINC03863395-2008 $$$$ ZINC03863536 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.9870 2.0480 3.6710 C 0 0 0 0 0 0 -7.9737 3.2064 2.6603 C 0 0 0 0 0 0 -6.6136 3.5330 2.2152 N 0 0 0 0 0 0 -6.0066 2.9559 1.1618 C 0 0 0 0 0 0 -6.4674 2.0798 0.4288 O 0 0 0 0 0 0 -4.7152 3.5912 1.1049 C 0 0 0 0 0 0 -3.7494 3.3189 0.2055 C 0 0 0 0 0 0 -2.4318 3.9812 0.1048 C 0 0 0 0 0 0 -1.2440 3.1997 0.0689 C 0 0 0 0 0 0 -1.2808 1.7841 0.1373 C 0 0 0 0 0 0 -0.0924 1.0296 0.1037 C 0 0 0 0 0 0 1.1519 1.6768 0.0039 C 0 0 0 0 0 0 1.2066 3.0808 -0.0599 C 0 0 0 0 0 0 0.0186 3.8402 -0.0263 C 0 0 0 0 0 0 0.0943 5.2426 -0.0855 C 0 0 0 0 0 0 -1.0778 6.0154 -0.0566 C 0 0 0 0 0 0 -2.3490 5.3977 0.0332 C 0 0 0 0 0 0 -3.5294 6.1142 0.0324 O 0 0 0 0 0 0 -3.4729 7.5306 -0.0577 C 0 0 0 0 0 0 -4.6715 4.4820 2.1484 N 0 0 0 0 0 0 -5.8265 4.4567 2.8043 C 0 0 0 0 0 0 -6.1052 5.1605 3.7713 O 0 0 0 0 0 0 -9.0057 1.8238 3.9884 H 0 0 0 0 0 0 -7.5696 1.1381 3.2381 H 0 0 0 0 0 0 -7.4105 2.2933 4.5639 H 0 0 0 0 0 0 -8.4387 4.0878 3.1057 H 0 0 0 0 0 0 -8.5913 2.9491 1.7978 H 0 0 0 0 0 0 -3.9623 2.5844 -0.5593 H 0 0 0 0 0 0 -2.2154 1.2503 0.2194 H 0 0 0 0 0 0 -0.1369 -0.0488 0.1558 H 0 0 0 0 0 0 2.0635 1.0975 -0.0216 H 0 0 0 0 0 0 2.1666 3.5711 -0.1337 H 0 0 0 0 0 0 1.0536 5.7342 -0.1578 H 0 0 0 0 0 0 -0.9698 7.0872 -0.1136 H 0 0 0 0 0 0 -4.4867 7.9306 -0.0453 H 0 0 0 0 0 0 -2.9388 7.9638 0.7889 H 0 0 0 0 0 0 -3.0036 7.8533 -0.9881 H 0 0 0 0 0 0 -3.8972 5.1025 2.3197 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 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 19 35 1 0 0 0 19 36 1 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 M END > ZINC03863536 > 26.4742 > 6.2912e-05 > 1 > ZINC03863536-2009 $$$$ ZINC03863665 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.7930 6.5068 3.3678 C 0 0 0 0 0 0 7.4147 6.1539 3.4706 C 0 0 0 0 0 0 7.2532 4.8826 2.9885 C 0 0 0 0 0 0 8.5078 4.4673 2.5991 N 0 0 0 0 0 0 8.6893 3.5474 2.1973 H 0 0 0 0 0 0 9.4544 5.4432 2.8231 C 0 0 0 0 0 0 6.0649 4.0791 2.8766 C 0 0 0 0 0 0 5.7365 2.8303 2.4332 C 0 0 0 0 0 0 6.6876 1.8634 1.8760 C 0 0 0 0 0 0 7.8973 2.0338 1.7298 O 0 0 0 0 0 0 6.1905 0.6898 1.4927 N 0 0 0 0 0 0 4.9164 0.2513 1.5426 C 0 0 0 0 0 0 4.6981 -1.3001 0.9581 S 0 0 0 0 0 0 3.9895 1.1375 2.0631 N 0 0 0 0 0 0 4.3253 2.3963 2.5092 C 0 0 0 0 0 0 3.4673 3.1564 2.9668 O 0 0 0 0 0 0 2.5422 0.7234 2.1535 C 0 0 0 0 0 0 2.0067 0.6078 3.6047 C 0 0 0 0 0 0 0.5780 0.0381 3.6155 C 0 0 0 0 0 0 -0.3625 0.8723 2.7287 C 0 0 0 0 0 0 0.1649 0.9735 1.2870 C 0 0 0 0 0 0 1.5894 1.5525 1.2531 C 0 0 0 0 0 0 9.2487 7.4415 3.6624 H 0 0 0 0 0 0 6.6212 6.7753 3.8610 H 0 0 0 0 0 0 10.4961 5.2907 2.5770 H 0 0 0 0 0 0 5.2357 4.6596 3.2569 H 0 0 0 0 0 0 6.8583 0.0371 1.1120 H 0 0 0 0 0 0 2.3910 -0.2828 1.7761 H 0 0 0 0 0 0 1.9908 1.5728 4.1104 H 0 0 0 0 0 0 2.6577 -0.0388 4.1943 H 0 0 0 0 0 0 0.1977 0.0111 4.6373 H 0 0 0 0 0 0 0.5901 -0.9953 3.2660 H 0 0 0 0 0 0 -1.3601 0.4315 2.7286 H 0 0 0 0 0 0 -0.4689 1.8733 3.1497 H 0 0 0 0 0 0 0.1568 -0.0143 0.8239 H 0 0 0 0 0 0 -0.5025 1.5966 0.6906 H 0 0 0 0 0 0 1.9534 1.5558 0.2249 H 0 0 0 0 0 0 1.5392 2.5951 1.5656 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 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 25 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 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 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 1 0 0 0 17 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 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03863665 > -5.32463 > 8.64442e-05 > 1 > ZINC03863665-2010 $$$$ ZINC03863700 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4044 4.9233 2.5170 C 0 0 0 0 0 0 -2.5300 5.0972 0.9889 C 0 0 0 0 0 0 -2.6084 3.6982 0.3174 C 0 0 0 0 0 0 -1.2741 3.0028 0.1353 C 0 0 0 0 0 0 -1.2125 1.5941 0.0998 C 0 0 0 0 0 0 0.0225 0.9460 -0.0868 C 0 0 0 0 0 0 1.1962 1.7065 -0.2414 C 0 0 0 0 0 0 1.1334 3.1129 -0.2080 C 0 0 0 0 0 0 -0.1022 3.7706 -0.0161 C 0 0 0 0 0 0 -0.1918 5.2381 0.0210 C 0 0 0 0 0 0 0.7480 6.1385 -0.2864 C 0 0 0 0 0 0 0.2454 7.5247 -0.0217 C 0 0 2 0 0 0 -1.1530 7.2032 0.5269 C 0 0 0 0 0 0 -1.9370 8.0733 0.9108 O 0 0 0 0 0 0 -1.3489 5.8619 0.5064 N 0 0 0 0 0 0 0.1796 8.4087 -1.2857 C 0 0 0 0 0 0 1.5382 8.6967 -1.9023 C 0 0 0 0 0 0 1.9270 8.2742 -3.1155 C 0 0 0 0 0 0 1.0426 8.1534 0.9673 O 0 0 0 0 0 0 -3.8654 5.8135 0.6691 C 0 0 0 0 0 0 -2.3703 5.8881 3.0255 H 0 0 0 0 0 0 -3.2468 4.3674 2.9292 H 0 0 0 0 0 0 -1.4939 4.3834 2.7810 H 0 0 0 0 0 0 -3.2923 3.0486 0.8655 H 0 0 0 0 0 0 -3.0281 3.7978 -0.6847 H 0 0 0 0 0 0 -2.1115 1.0056 0.2131 H 0 0 0 0 0 0 0.0691 -0.1332 -0.1127 H 0 0 0 0 0 0 2.1457 1.2114 -0.3842 H 0 0 0 0 0 0 2.0456 3.6785 -0.3228 H 0 0 0 0 0 0 1.7400 5.9323 -0.6577 H 0 0 0 0 0 0 -0.4644 7.9387 -2.0313 H 0 0 0 0 0 0 -0.2917 9.3630 -1.0429 H 0 0 0 0 0 0 2.2192 9.2892 -1.3083 H 0 0 0 0 0 0 1.2755 7.6827 -3.7430 H 0 0 0 0 0 0 2.9070 8.5162 -3.5017 H 0 0 0 0 0 0 1.8683 8.3884 0.5792 H 0 0 0 0 0 0 -3.9328 6.0856 -0.3849 H 0 0 0 0 0 0 -4.7200 5.1758 0.8975 H 0 0 0 0 0 0 -3.9999 6.7231 1.2548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 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 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 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 12 16 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 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 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03863700 > 12_S_19_13_11_16 > 47.6201 > 7.20076e-05 > 1 > 12_S_19_13_11_16 > 12_S_19_13_11_16 > ZINC03863700-2011 $$$$ ZINC03863701 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.6376 3.0776 1.6854 C 0 0 0 0 0 0 -0.6569 1.5781 1.3205 C 0 0 0 0 0 0 0.1055 1.3657 -0.0165 C 0 0 0 0 0 0 -0.6957 1.6823 -1.2636 C 0 0 0 0 0 0 -0.0361 2.0989 -2.4386 C 0 0 0 0 0 0 -0.7757 2.3717 -3.6043 C 0 0 0 0 0 0 -2.1750 2.2238 -3.5966 C 0 0 0 0 0 0 -2.8325 1.8059 -2.4234 C 0 0 0 0 0 0 -2.0972 1.5365 -1.2474 C 0 0 0 0 0 0 -2.7622 1.1026 -0.0094 C 0 0 0 0 0 0 -4.0328 0.7236 0.1668 C 0 0 0 0 0 0 -4.3001 0.4638 1.6188 C 0 0 1 0 0 0 -2.9300 0.8252 2.2113 C 0 0 0 0 0 0 -2.7121 0.8560 3.4243 O 0 0 0 0 0 0 -2.0723 1.1363 1.2095 N 0 0 0 0 0 0 -5.4377 1.3233 2.2093 C 0 0 0 0 0 0 -6.7965 1.0293 1.5955 C 0 0 0 0 0 0 -7.8481 0.5476 2.2760 C 0 0 0 0 0 0 -4.5989 -0.9043 1.8270 O 0 0 0 0 0 0 0.1161 0.7813 2.4003 C 0 0 0 0 0 0 -1.1409 3.6770 0.9255 H 0 0 0 0 0 0 -1.1400 3.2632 2.6358 H 0 0 0 0 0 0 0.3814 3.4542 1.7779 H 0 0 0 0 0 0 0.3914 0.3169 -0.1095 H 0 0 0 0 0 0 1.0379 1.9318 -0.0205 H 0 0 0 0 0 0 1.0389 2.2064 -2.4520 H 0 0 0 0 0 0 -0.2697 2.6904 -4.5043 H 0 0 0 0 0 0 -2.7447 2.4303 -4.4909 H 0 0 0 0 0 0 -3.9066 1.7013 -2.4370 H 0 0 0 0 0 0 -4.7879 0.6360 -0.5985 H 0 0 0 0 0 0 -5.4873 1.1707 3.2895 H 0 0 0 0 0 0 -5.2184 2.3828 2.0670 H 0 0 0 0 0 0 -6.9011 1.2326 0.5391 H 0 0 0 0 0 0 -7.7847 0.3335 3.3340 H 0 0 0 0 0 0 -8.7927 0.3607 1.7851 H 0 0 0 0 0 0 -5.5275 -1.0191 1.6991 H 0 0 0 0 0 0 1.1815 1.0117 2.3745 H 0 0 0 0 0 0 -0.2220 1.0116 3.4107 H 0 0 0 0 0 0 0.0104 -0.2947 2.2554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 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 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 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 12 16 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 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 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03863701 > 12_R_19_13_11_16 > 46.8775 > 7.97322e-05 > 1 > 12_R_19_13_11_16 > 12_R_19_13_11_16 > ZINC03863701-2012 $$$$ ZINC03863745 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1927 8.9210 -5.0152 C 0 0 0 0 0 0 -0.8557 7.5727 -4.7181 O 0 0 0 0 0 0 -1.7198 6.8446 -3.9323 C 0 0 0 0 0 0 -2.9182 7.3529 -3.3757 C 0 0 0 0 0 0 -3.7353 6.5276 -2.5806 C 0 0 0 0 0 0 -3.3670 5.1918 -2.3352 C 0 0 0 0 0 0 -2.1776 4.6672 -2.8844 C 0 0 0 0 0 0 -1.3654 5.5061 -3.6775 C 0 0 0 0 0 0 -1.7827 3.2654 -2.6330 C 0 0 0 0 0 0 -1.0818 2.9138 -1.4413 C 0 0 0 0 0 0 -0.7558 1.5445 -1.2227 C 0 0 0 0 0 0 -1.7352 0.9075 -3.3035 C 0 0 0 0 0 0 -2.1070 2.2486 -3.5733 C 0 0 0 0 0 0 -2.8254 2.5746 -4.8037 C 0 0 0 0 0 0 -3.3929 2.8158 -5.7797 N 0 0 0 0 0 0 -1.9912 -0.1288 -4.1276 N 0 0 0 0 0 0 -0.0580 0.9797 0.0132 C 0 0 0 0 0 0 -0.5152 1.6161 1.3300 C 0 0 0 0 0 0 0.2489 2.9030 1.6618 C 0 0 0 0 0 0 0.5062 3.7984 0.4423 C 0 0 0 0 0 0 -0.7365 4.0239 -0.4307 C 0 0 0 0 0 0 -0.4199 9.3539 -5.6505 H 0 0 0 0 0 0 -2.1378 8.9868 -5.5561 H 0 0 0 0 0 0 -1.2513 9.5268 -4.1099 H 0 0 0 0 0 0 -3.2323 8.3727 -3.5433 H 0 0 0 0 0 0 -4.6483 6.9251 -2.1592 H 0 0 0 0 0 0 -4.0060 4.5731 -1.7207 H 0 0 0 0 0 0 -0.4475 5.1272 -4.1038 H 0 0 0 0 0 0 -2.4668 0.0002 -5.0139 H 0 0 0 0 0 0 -1.7139 -1.0794 -3.9301 H 0 0 0 0 0 0 -0.2688 -0.0890 0.0770 H 0 0 0 0 0 0 1.0245 1.0557 -0.1016 H 0 0 0 0 0 0 -1.5920 1.7910 1.3103 H 0 0 0 0 0 0 -0.3476 0.9131 2.1476 H 0 0 0 0 0 0 1.2088 2.6531 2.1172 H 0 0 0 0 0 0 -0.3028 3.4577 2.4227 H 0 0 0 0 0 0 1.3337 3.4253 -0.1627 H 0 0 0 0 0 0 0.8459 4.7644 0.8207 H 0 0 0 0 0 0 -0.5457 4.9522 -0.9692 H 0 0 0 0 0 0 -1.6074 4.2212 0.1962 H 0 0 0 0 0 0 -1.0913 0.6247 -2.1534 N 0 3 0 0 0 0 -0.8281 -0.3403 -1.9424 H 0 0 0 0 0 0 1 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 13 2 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03863745 > 51.7206 > 7.88589e-05 > 1 > ZINC03863745-2013 $$$$ ZINC03863763 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4859 6.9653 -3.7179 C 0 0 0 0 0 0 -2.7623 7.4200 -3.3359 C 0 0 0 0 0 0 -3.6721 6.5318 -2.7316 C 0 0 0 0 0 0 -3.3037 5.1919 -2.5097 C 0 0 0 0 0 0 -2.0258 4.7249 -2.8861 C 0 0 0 0 0 0 -1.1200 5.6232 -3.4945 C 0 0 0 0 0 0 -1.6586 3.3127 -2.6458 C 0 0 0 0 0 0 -1.0340 2.9217 -1.4236 C 0 0 0 0 0 0 -0.7495 1.5414 -1.2159 C 0 0 0 0 0 0 -1.6351 0.9649 -3.3551 C 0 0 0 0 0 0 -1.9529 2.3203 -3.6219 C 0 0 0 0 0 0 -2.5837 2.6886 -4.8876 C 0 0 0 0 0 0 -3.0803 2.9663 -5.8922 N 0 0 0 0 0 0 -1.8799 -0.0515 -4.2069 N 0 0 0 0 0 0 -0.1358 0.9369 0.0457 C 0 0 0 0 0 0 -0.6654 1.5477 1.3472 C 0 0 0 0 0 0 0.0948 2.8138 1.7586 C 0 0 0 0 0 0 0.4408 3.7345 0.5805 C 0 0 0 0 0 0 -0.7416 3.9993 -0.3625 C 0 0 0 0 0 0 -4.1818 4.3361 -1.9358 F 0 0 0 0 0 0 -0.7891 7.6494 -4.1837 H 0 0 0 0 0 0 -3.0455 8.4495 -3.5083 H 0 0 0 0 0 0 -4.6542 6.8764 -2.4402 H 0 0 0 0 0 0 -0.1359 5.2891 -3.7915 H 0 0 0 0 0 0 -2.3339 0.0999 -5.1007 H 0 0 0 0 0 0 -1.6743 -1.0171 -3.9946 H 0 0 0 0 0 0 -0.3634 -0.1299 0.0701 H 0 0 0 0 0 0 0.9526 1.0002 -0.0008 H 0 0 0 0 0 0 -1.7363 1.7404 1.2645 H 0 0 0 0 0 0 -0.5601 0.8223 2.1555 H 0 0 0 0 0 0 1.0203 2.5376 2.2670 H 0 0 0 0 0 0 -0.4962 3.3582 2.4972 H 0 0 0 0 0 0 1.3000 3.3638 0.0199 H 0 0 0 0 0 0 0.7684 4.6856 1.0045 H 0 0 0 0 0 0 -0.5095 4.9411 -0.8583 H 0 0 0 0 0 0 -1.6494 4.1865 0.2136 H 0 0 0 0 0 0 -1.0564 0.6468 -2.1801 N 0 3 0 0 0 0 -0.8310 -0.3283 -1.9722 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 11 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 2 0 0 0 11 12 1 0 0 0 12 13 3 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 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03863763 > 50.6786 > 7.35537e-05 > 1 > ZINC03863763-2014 $$$$ ZINC03863843 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.3364 0.5294 -7.7983 C 0 0 0 0 0 0 -6.8396 1.7728 -7.3705 C 0 0 0 0 0 0 -5.9539 2.8041 -7.0033 C 0 0 0 0 0 0 -4.5593 2.5943 -7.0595 C 0 0 0 0 0 0 -4.0588 1.3465 -7.4904 C 0 0 0 0 0 0 -4.9459 0.3167 -7.8591 C 0 0 0 0 0 0 -3.5951 3.7017 -6.6575 C 0 0 0 0 0 0 -2.7775 3.3730 -5.4772 N 0 0 0 0 0 0 -1.3876 3.2487 -5.6708 C 0 0 0 0 0 0 -0.5433 2.8633 -4.7011 C 0 0 0 0 0 0 -1.0708 2.5360 -3.3783 C 0 0 0 0 0 0 -2.4715 2.6508 -3.1334 C 0 0 0 0 0 0 -3.3655 3.1375 -4.2679 C 0 0 0 0 0 0 -4.5672 3.3275 -4.0724 O 0 0 0 0 0 0 -2.9648 2.3046 -1.8332 C 0 0 0 0 0 0 -2.0221 1.8750 -0.8744 C 0 0 0 0 0 0 -0.6728 1.7895 -1.1840 C 0 0 0 0 0 0 0.1627 1.3056 -0.0298 C 0 0 0 0 0 0 -0.8498 1.2469 1.1414 C 0 0 0 0 0 0 -2.2704 1.4534 0.5533 C 0 0 0 0 0 0 -4.2569 2.3590 -1.4684 N 0 0 0 0 0 0 -7.0181 -0.2591 -8.0844 H 0 0 0 0 0 0 -7.9072 1.9360 -7.3258 H 0 0 0 0 0 0 -6.3545 3.7516 -6.6718 H 0 0 0 0 0 0 -2.9941 1.1740 -7.5501 H 0 0 0 0 0 0 -4.5629 -0.6362 -8.1956 H 0 0 0 0 0 0 -4.1592 4.6119 -6.4453 H 0 0 0 0 0 0 -2.9814 3.9421 -7.5263 H 0 0 0 0 0 0 -1.0452 3.4857 -6.6691 H 0 0 0 0 0 0 0.5185 2.7815 -4.8931 H 0 0 0 0 0 0 0.5655 0.3156 -0.2498 H 0 0 0 0 0 0 0.9923 1.9815 0.1840 H 0 0 0 0 0 0 -0.7680 0.3254 1.7202 H 0 0 0 0 0 0 -0.6362 2.0660 1.8305 H 0 0 0 0 0 0 -2.8317 2.2127 1.1003 H 0 0 0 0 0 0 -2.8439 0.5251 0.5650 H 0 0 0 0 0 0 -4.9606 2.6722 -2.1362 H 0 0 0 0 0 0 -4.5978 2.1001 -0.5533 H 0 0 0 0 0 0 -0.2222 2.1139 -2.4092 N 0 3 0 0 0 0 0.7767 2.0369 -2.6123 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 13 1 0 0 0 8 9 1 0 0 0 9 10 2 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 39 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 2 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 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03863843 > 73.8242 > 0.000115002 > 1 > ZINC03863843-2015 $$$$ ZINC03863893 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.6492 5.6672 -3.7039 C 0 0 0 0 0 0 -5.2811 6.1579 -4.0290 C 0 0 0 0 0 0 -4.0441 5.9202 -3.4980 C 0 0 0 0 0 0 -3.1392 6.7030 -4.2679 C 0 0 0 0 0 0 -3.8788 7.3635 -5.2082 C 0 0 0 0 0 0 -5.1927 7.0323 -5.0717 O 0 0 0 0 0 0 -3.5547 8.3284 -6.2976 C 0 0 0 0 0 0 -1.6796 6.8390 -4.1193 C 0 0 0 0 0 0 -0.8925 6.7264 -3.0257 C 0 0 0 0 0 0 -1.2521 6.5427 -1.6318 C 0 0 0 0 0 0 -2.3592 6.4522 -1.1019 O 0 0 0 0 0 0 -0.0731 6.5189 -0.9856 N 0 0 0 0 0 0 0.9675 6.6431 -1.8273 C 0 0 0 0 0 0 2.1620 6.6177 -1.5436 O 0 0 0 0 0 0 0.4795 6.8049 -3.0521 N 0 0 0 0 0 0 0.0700 6.1883 0.4337 C 0 0 0 0 0 0 0.0704 4.6895 0.6828 C 0 0 0 0 0 0 1.2779 3.9634 0.6191 C 0 0 0 0 0 0 1.2772 2.5710 0.8306 C 0 0 0 0 0 0 0.0690 1.8999 1.1024 C 0 0 0 0 0 0 -1.1390 2.6217 1.1599 C 0 0 0 0 0 0 -1.1388 4.0141 0.9488 C 0 0 0 0 0 0 -7.3219 6.5025 -3.5099 H 0 0 0 0 0 0 -7.0577 5.0875 -4.5315 H 0 0 0 0 0 0 -6.6353 5.0318 -2.8183 H 0 0 0 0 0 0 -3.8349 5.2597 -2.6696 H 0 0 0 0 0 0 -3.0651 7.8207 -7.1283 H 0 0 0 0 0 0 -4.4580 8.8053 -6.6786 H 0 0 0 0 0 0 -2.8891 9.1115 -5.9353 H 0 0 0 0 0 0 -1.1727 6.9907 -5.0605 H 0 0 0 0 0 0 1.0282 6.9109 -3.8891 H 0 0 0 0 0 0 -0.7376 6.6500 1.0046 H 0 0 0 0 0 0 0.9908 6.6196 0.8310 H 0 0 0 0 0 0 2.2071 4.4727 0.4040 H 0 0 0 0 0 0 2.2041 2.0181 0.7827 H 0 0 0 0 0 0 0.0687 0.8318 1.2643 H 0 0 0 0 0 0 -2.0671 2.1078 1.3641 H 0 0 0 0 0 0 -2.0702 4.5624 0.9851 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 15 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 16 1 0 0 0 13 14 2 0 0 0 13 15 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 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 > ZINC03863893 > -0.700265 > 7.0801e-05 > 1 > ZINC03863893-2016 $$$$ ZINC03863904 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 7.4713 -1.9452 -0.1833 C 0 0 0 0 0 0 6.9015 -1.3744 -1.3553 C 0 0 0 0 0 0 6.1370 -0.3158 -0.9467 C 0 0 0 0 0 0 6.1977 -0.2015 0.4097 O 0 0 0 0 0 0 7.0103 -1.1948 0.8597 C 0 0 0 0 0 0 5.3314 0.6130 -1.6788 C 0 0 0 0 0 0 4.4379 1.5421 -1.2888 C 0 0 0 0 0 0 3.9694 1.8529 0.1208 C 0 0 1 0 0 0 4.3701 1.1213 0.8184 H 0 0 0 0 0 0 4.4851 3.1572 0.5529 N 0 0 0 0 0 0 3.6397 4.2516 0.4122 C 0 0 0 0 0 0 2.2937 4.1556 0.2257 C 0 0 0 0 0 0 1.6221 5.4178 0.1165 C 0 0 0 0 0 0 2.5191 6.4579 0.2220 C 0 0 0 0 0 0 4.1642 5.9068 0.4647 S 0 0 0 0 0 0 2.1745 7.9076 0.1351 C 0 0 0 0 0 0 0.7915 8.1208 -0.5037 C 0 0 0 0 0 0 -0.2495 7.1418 0.0729 C 0 0 0 0 0 0 0.1522 5.6626 -0.1168 C 0 0 0 0 0 0 1.7734 2.7727 0.1583 C 0 0 0 0 0 0 2.4984 1.7278 0.1541 N 0 0 0 0 0 0 0.4117 2.6345 0.1307 O 0 0 0 0 0 0 8.1313 -2.7973 -0.1116 H 0 0 0 0 0 0 7.0333 -1.7002 -2.3766 H 0 0 0 0 0 0 7.1504 -1.2261 1.9307 H 0 0 0 0 0 0 5.4924 0.5595 -2.7447 H 0 0 0 0 0 0 3.9764 2.1439 -2.0579 H 0 0 0 0 0 0 5.4888 3.2511 0.6269 H 0 0 0 0 0 0 2.1813 8.3316 1.1399 H 0 0 0 0 0 0 2.9359 8.4445 -0.4319 H 0 0 0 0 0 0 0.4697 9.1541 -0.3701 H 0 0 0 0 0 0 0.8652 7.9566 -1.5797 H 0 0 0 0 0 0 -0.3462 7.3421 1.1409 H 0 0 0 0 0 0 -1.2340 7.3212 -0.3600 H 0 0 0 0 0 0 -0.4530 5.0488 0.5505 H 0 0 0 0 0 0 -0.1030 5.3500 -1.1298 H 0 0 0 0 0 0 0.3018 1.6969 0.1320 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 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 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03863904 > 8_S_21_10_7_9 > -12.3875 > 7.62623e-05 > 1 > 8_S_21_10_7_9 > 8_S_21_10_7_9 > ZINC03863904-2017 $$$$ ZINC03863905 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -7.0608 -3.8053 4.4435 C 0 0 0 0 0 0 -5.9146 -3.1178 4.9309 C 0 0 0 0 0 0 -4.9735 -3.1680 3.9390 C 0 0 0 0 0 0 -5.4725 -3.8428 2.8656 O 0 0 0 0 0 0 -6.7381 -4.2241 3.1850 C 0 0 0 0 0 0 -3.6444 -2.6432 3.8631 C 0 0 0 0 0 0 -2.7728 -2.5258 2.8431 C 0 0 0 0 0 0 -2.9851 -2.8963 1.3866 C 0 0 2 0 0 0 -4.0219 -3.1781 1.2193 H 0 0 0 0 0 0 -2.1790 -4.0718 1.0359 N 0 0 0 0 0 0 -0.9410 -3.8359 0.4491 C 0 0 0 0 0 0 -0.5810 -2.6495 -0.1148 C 0 0 0 0 0 0 0.7433 -2.6339 -0.6622 C 0 0 0 0 0 0 1.3526 -3.8586 -0.5005 C 0 0 0 0 0 0 0.3223 -5.0207 0.3110 S 0 0 0 0 0 0 2.7301 -4.2048 -0.9604 C 0 0 0 0 0 0 3.2568 -3.1874 -1.9876 C 0 0 0 0 0 0 2.9474 -1.7399 -1.5577 C 0 0 0 0 0 0 1.4366 -1.4908 -1.3585 C 0 0 0 0 0 0 -1.6183 -1.5972 -0.0654 C 0 0 0 0 0 0 -2.7198 -1.6997 0.5625 N 0 0 0 0 0 0 -1.3697 -0.4640 -0.7927 O 0 0 0 0 0 0 -8.0021 -3.9700 4.9474 H 0 0 0 0 0 0 -5.7929 -2.6411 5.8924 H 0 0 0 0 0 0 -7.2615 -4.7746 2.4164 H 0 0 0 0 0 0 -3.2760 -2.2932 4.8154 H 0 0 0 0 0 0 -1.8014 -2.1082 3.0630 H 0 0 0 0 0 0 -2.3994 -4.9367 1.5105 H 0 0 0 0 0 0 3.3941 -4.2256 -0.0955 H 0 0 0 0 0 0 2.7459 -5.2089 -1.3858 H 0 0 0 0 0 0 4.3271 -3.3275 -2.1427 H 0 0 0 0 0 0 2.7786 -3.3727 -2.9505 H 0 0 0 0 0 0 3.3529 -1.0265 -2.2758 H 0 0 0 0 0 0 3.4610 -1.5483 -0.6146 H 0 0 0 0 0 0 0.9702 -1.3341 -2.3318 H 0 0 0 0 0 0 1.2988 -0.5615 -0.8051 H 0 0 0 0 0 0 -2.1599 0.0368 -0.6667 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 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 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03863905 > 8_R_21_10_7_9 > -12.5409 > 0.00010845 > 1 > 8_R_21_10_7_9 > 8_R_21_10_7_9 > ZINC03863905-2018 $$$$ ZINC03863906 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.7000 -1.3672 0.7791 C 0 0 0 0 0 0 -7.7399 -1.4288 1.7274 C 0 0 0 0 0 0 -8.9429 -2.1104 1.4348 C 0 0 0 0 0 0 -9.0788 -2.7307 0.1718 C 0 0 0 0 0 0 -8.0377 -2.6673 -0.7756 C 0 0 0 0 0 0 -6.8401 -1.9827 -0.4842 C 0 0 0 0 0 0 -5.7834 -1.9407 -1.5135 C 0 0 0 0 0 0 -4.9537 -0.9390 -1.8839 C 0 0 0 0 0 0 -5.0021 0.4255 -1.3829 C 0 0 0 0 0 0 -5.9845 0.9970 -0.9171 O 0 0 0 0 0 0 -3.8218 1.0381 -1.5294 N 0 0 0 0 0 0 -3.5646 2.4291 -1.1708 C 0 0 1 0 0 0 -4.0774 2.6775 -0.2383 H 0 0 0 0 0 0 -2.0520 2.7037 -1.0153 C 0 0 0 0 0 0 -1.7913 3.8160 -2.0480 C 0 0 1 0 0 0 -0.8759 4.3792 -1.8619 H 0 0 0 0 0 0 -1.8816 3.2341 -3.4719 C 0 0 0 0 0 0 -3.3955 3.0093 -3.6523 C 0 0 0 0 0 0 -3.9657 3.4323 -2.2809 C 0 0 2 0 0 0 -5.0351 3.6491 -2.3014 H 0 0 0 0 0 0 -3.0767 4.6275 -1.9556 C 0 0 0 0 0 0 -10.0346 -2.1749 2.4284 N 0 3 0 0 0 0 -11.0628 -2.7708 2.1216 O 0 0 0 0 0 0 -9.8615 -1.6357 3.5171 O 0 5 0 0 0 0 -5.7927 -0.8384 1.0311 H 0 0 0 0 0 0 -7.6116 -0.9437 2.6842 H 0 0 0 0 0 0 -9.9896 -3.2563 -0.0762 H 0 0 0 0 0 0 -8.1682 -3.1422 -1.7373 H 0 0 0 0 0 0 -5.6368 -2.8826 -2.0213 H 0 0 0 0 0 0 -4.2188 -1.1736 -2.6394 H 0 0 0 0 0 0 -3.0609 0.5179 -1.9326 H 0 0 0 0 0 0 -1.4254 1.8283 -1.1904 H 0 0 0 0 0 0 -1.8366 3.0607 -0.0070 H 0 0 0 0 0 0 -1.3065 2.3137 -3.5796 H 0 0 0 0 0 0 -1.5100 3.9466 -4.2100 H 0 0 0 0 0 0 -3.7834 3.6590 -4.4382 H 0 0 0 0 0 0 -3.6440 1.9861 -3.9335 H 0 0 0 0 0 0 -3.1391 5.4295 -2.6936 H 0 0 0 0 0 0 -3.2580 5.0437 -0.9627 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 22 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 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 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03863906 > 12_S_11_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > 45.7842 > 7.70738e-05 > 1 > 12_S_11_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > 12_S_11_19_14_13 > 15_S_14_21_17_16 > 19_R_12_21_18_20 > ZINC03863906-2019 $$$$ ZINC03863907 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -8.9653 -2.8650 0.1814 C 0 0 0 0 0 0 -7.9535 -2.7853 -0.7937 C 0 0 0 0 0 0 -6.7490 -2.1047 -0.5223 C 0 0 0 0 0 0 -6.5690 -1.5140 0.7486 C 0 0 0 0 0 0 -7.5767 -1.5808 1.7376 C 0 0 0 0 0 0 -8.7788 -2.2631 1.4404 C 0 0 0 0 0 0 -7.3743 -0.9523 3.0587 N 0 3 0 0 0 0 -8.3053 -0.9741 3.8584 O 0 0 0 0 0 0 -6.2814 -0.4508 3.3046 O 0 5 0 0 0 0 -5.7220 -2.0331 -1.5794 C 0 0 0 0 0 0 -4.9271 -1.0056 -1.9557 C 0 0 0 0 0 0 -5.0048 0.3484 -1.4306 C 0 0 0 0 0 0 -6.0008 0.8865 -0.9536 O 0 0 0 0 0 0 -3.8382 0.9896 -1.5626 N 0 0 0 0 0 0 -3.6103 2.3747 -1.1635 C 0 0 1 0 0 0 -4.1259 2.5839 -0.2228 H 0 0 0 0 0 0 -2.1037 2.6774 -1.0024 C 0 0 0 0 0 0 -1.8696 3.8255 -2.0017 C 0 0 1 0 0 0 -0.9663 4.4026 -1.8001 H 0 0 0 0 0 0 -1.9505 3.2847 -3.4422 C 0 0 0 0 0 0 -3.4596 3.0322 -3.6268 C 0 0 0 0 0 0 -4.0357 3.4015 -2.2424 C 0 0 2 0 0 0 -5.1095 3.5955 -2.2545 H 0 0 0 0 0 0 -3.1721 4.6056 -1.8828 C 0 0 0 0 0 0 -9.8879 -3.3825 -0.0387 H 0 0 0 0 0 0 -8.1114 -3.2409 -1.7608 H 0 0 0 0 0 0 -5.6490 -0.9943 0.9714 H 0 0 0 0 0 0 -9.5627 -2.3253 2.1816 H 0 0 0 0 0 0 -5.5679 -2.9660 -2.1015 H 0 0 0 0 0 0 -4.2035 -1.2072 -2.7313 H 0 0 0 0 0 0 -3.0644 0.4947 -1.9729 H 0 0 0 0 0 0 -1.8940 3.0085 0.0160 H 0 0 0 0 0 0 -1.4587 1.8214 -1.2044 H 0 0 0 0 0 0 -1.3557 2.3807 -3.5782 H 0 0 0 0 0 0 -1.5961 4.0269 -4.1592 H 0 0 0 0 0 0 -3.8633 3.6963 -4.3923 H 0 0 0 0 0 0 -3.6861 2.0125 -3.9377 H 0 0 0 0 0 0 -3.2537 5.4279 -2.5962 H 0 0 0 0 0 0 -3.3602 4.9876 -0.8775 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 10 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 6 28 1 0 0 0 7 8 2 0 0 0 7 9 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 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 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 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03863907 > 15_S_14_22_17_16 > 18_S_17_24_20_19 > 22_R_15_24_21_23 > 43.0839 > 5.50286e-05 > 1 > 15_S_14_22_17_16 > 18_S_17_24_20_19 > 22_R_15_24_21_23 > 15_S_14_22_17_16 > 18_S_17_24_20_19 > 22_R_15_24_21_23 > ZINC03863907-2020 $$$$ ZINC03863941 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5082 8.6994 0.6514 C 0 0 0 0 0 0 -4.4962 7.5811 0.4930 C 0 0 0 0 0 0 -3.1355 7.8916 0.2921 C 0 0 0 0 0 0 -2.1817 6.8664 0.1315 C 0 0 0 0 0 0 -2.5983 5.5240 0.2051 C 0 0 0 0 0 0 -3.9552 5.2078 0.4081 C 0 0 0 0 0 0 -4.9210 6.2351 0.5507 C 0 0 0 0 0 0 -6.2661 6.0036 0.7477 O 0 0 0 0 0 0 -6.7136 4.6584 0.8241 C 0 0 0 0 0 0 -0.7625 7.1767 -0.0706 C 0 0 0 0 0 0 -0.2269 7.9972 -0.9991 C 0 0 0 0 0 0 -0.8147 8.7068 -2.1405 C 0 0 0 0 0 0 -2.1112 8.7291 -2.6915 C 0 0 0 0 0 0 -2.3403 9.5349 -3.8307 C 0 0 0 0 0 0 -1.2896 10.2877 -4.4092 C 0 0 0 0 0 0 0.0120 10.2393 -3.8624 C 0 0 0 0 0 0 0.2108 9.4323 -2.7293 C 0 0 0 0 0 0 1.3931 9.1832 -2.0277 N 0 0 0 0 0 0 1.1971 8.3282 -1.0150 C 0 0 0 0 0 0 2.0831 7.9296 -0.2640 O 0 0 0 0 0 0 -1.5973 11.2600 -5.7997 Cl 0 0 0 0 0 0 -5.9969 8.6271 1.6234 H 0 0 0 0 0 0 -5.0408 9.6811 0.5764 H 0 0 0 0 0 0 -6.2737 8.6253 -0.1213 H 0 0 0 0 0 0 -2.8173 8.9236 0.2580 H 0 0 0 0 0 0 -1.8758 4.7280 0.0981 H 0 0 0 0 0 0 -4.2284 4.1651 0.4503 H 0 0 0 0 0 0 -7.7914 4.6470 0.9856 H 0 0 0 0 0 0 -6.5137 4.1185 -0.1024 H 0 0 0 0 0 0 -6.2501 4.1309 1.6589 H 0 0 0 0 0 0 -0.0988 6.7641 0.6776 H 0 0 0 0 0 0 -2.9146 8.1408 -2.2760 H 0 0 0 0 0 0 -3.3267 9.5716 -4.2699 H 0 0 0 0 0 0 0.8200 10.7991 -4.3095 H 0 0 0 0 0 0 2.2883 9.5767 -2.2693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC03863941 > 20.2975 > 0.000128753 > 1 > ZINC03863941-2021 $$$$ ZINC03863965 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.3865 -1.2190 0.5454 C 0 0 0 0 0 0 -4.9093 -0.9040 0.4102 C 0 0 0 0 0 0 -4.4926 0.4301 0.2233 C 0 0 0 0 0 0 -3.1252 0.7422 0.0842 C 0 0 0 0 0 0 -2.1742 -0.2924 0.1638 C 0 0 0 0 0 0 -2.5840 -1.6261 0.3529 C 0 0 0 0 0 0 -3.9589 -1.9471 0.4750 C 0 0 0 0 0 0 -4.4360 -3.2280 0.6579 O 0 0 0 0 0 0 -3.4977 -4.2904 0.7386 C 0 0 0 0 0 0 -2.6777 2.1268 -0.1023 C 0 0 0 0 0 0 -3.1159 3.0163 -1.0185 C 0 0 0 0 0 0 -4.0244 2.8854 -2.1629 C 0 0 0 0 0 0 -4.6965 1.7869 -2.7341 C 0 0 0 0 0 0 -5.5068 2.0148 -3.8701 C 0 0 0 0 0 0 -5.6270 3.3125 -4.4254 C 0 0 0 0 0 0 -4.9290 4.4026 -3.8599 C 0 0 0 0 0 0 -4.1336 4.1464 -2.7308 C 0 0 0 0 0 0 -3.3229 5.0296 -2.0158 N 0 0 0 0 0 0 -2.6833 4.4129 -1.0133 C 0 0 0 0 0 0 -1.8915 4.9652 -0.2537 O 0 0 0 0 0 0 -6.5837 -1.6815 1.5128 H 0 0 0 0 0 0 -6.9998 -0.3217 0.4641 H 0 0 0 0 0 0 -6.6947 -1.9153 -0.2348 H 0 0 0 0 0 0 -5.2250 1.2235 0.1829 H 0 0 0 0 0 0 -1.1218 -0.0659 0.0722 H 0 0 0 0 0 0 -1.8195 -2.3856 0.4007 H 0 0 0 0 0 0 -2.9187 -4.3817 -0.1813 H 0 0 0 0 0 0 -2.8194 -4.1600 1.5830 H 0 0 0 0 0 0 -4.0304 -5.2296 0.8867 H 0 0 0 0 0 0 -1.9871 2.4826 0.6505 H 0 0 0 0 0 0 -4.5924 0.7896 -2.3357 H 0 0 0 0 0 0 -6.0338 1.1870 -4.3227 H 0 0 0 0 0 0 -6.2481 3.4671 -5.2960 H 0 0 0 0 0 0 -5.0018 5.3916 -4.2882 H 0 0 0 0 0 0 -3.2123 6.0038 -2.2441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC03863965 > 20.6513 > 0.000107836 > 1 > ZINC03863965-2022 $$$$ ZINC03863986 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.5010 -2.1438 -0.1984 C 0 0 0 0 0 0 1.6048 -0.9808 -0.1227 N 0 0 0 0 0 0 0.2654 -1.2012 -0.0863 C 0 0 0 0 0 0 -0.6671 -0.2082 0.0261 C 0 0 0 0 0 0 -2.0197 -0.6580 0.0091 C 0 0 0 0 0 0 -2.0894 -1.9994 -0.0980 C 0 0 0 0 0 0 -0.5314 -2.7705 -0.1984 S 0 0 0 0 0 0 -3.4542 -2.5578 -0.1284 C 0 0 0 0 0 0 -4.3300 -1.2781 -0.1532 C 0 0 0 0 0 0 -3.3857 -0.0603 0.0719 C 0 0 0 0 0 0 -0.1716 1.1580 0.1257 C 0 0 0 0 0 0 1.1666 1.3905 -0.0308 N 0 0 0 0 0 0 2.1158 0.2810 -0.1265 C 0 0 0 0 0 0 3.3174 0.5304 -0.2085 O 0 0 0 0 0 0 1.7038 2.7689 -0.0115 C 0 0 0 0 0 0 1.7832 3.2963 1.3795 C 0 0 0 0 0 0 2.7477 3.2657 2.3469 C 0 0 0 0 0 0 2.2018 3.9409 3.4730 C 0 0 0 0 0 0 0.9443 4.3319 3.1111 C 0 0 0 0 0 0 0.6685 3.9360 1.8364 O 0 0 0 0 0 0 2.3784 -2.6572 -1.1531 H 0 0 0 0 0 0 3.5603 -1.8967 -0.1026 H 0 0 0 0 0 0 2.2796 -2.8557 0.5982 H 0 0 0 0 0 0 -3.6151 -3.1844 -1.0070 H 0 0 0 0 0 0 -3.6445 -3.1576 0.7629 H 0 0 0 0 0 0 -4.7992 -1.1920 -1.1346 H 0 0 0 0 0 0 -5.1379 -1.3198 0.5787 H 0 0 0 0 0 0 -3.5421 0.6995 -0.6950 H 0 0 0 0 0 0 -3.5757 0.3873 1.0484 H 0 0 0 0 0 0 -0.7428 3.0733 0.6940 H 0 0 0 0 0 0 2.6862 2.8378 -0.4815 H 0 0 0 0 0 0 1.0674 3.4088 -0.6222 H 0 0 0 0 0 0 3.7311 2.8212 2.2593 H 0 0 0 0 0 0 2.6746 4.1265 4.4285 H 0 0 0 0 0 0 0.1598 4.8772 3.6198 H 0 0 0 0 0 0 -1.0533 2.1540 0.3873 N 0 3 0 0 0 0 -2.0361 1.9322 0.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 13 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 11 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 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 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 36 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 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 30 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03863986 > 64.4072 > 7.51564e-05 > 1 > ZINC03863986-2023 $$$$ ZINC03866672 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4858 6.6886 2.2966 C 0 0 0 0 0 0 -1.8485 5.2981 2.1912 C 0 0 0 0 0 0 -2.7719 4.1865 2.7370 C 0 0 0 0 0 0 -2.2266 2.7338 2.6526 C 0 0 1 0 0 0 -1.9892 2.2676 1.2112 C 0 0 0 0 0 0 -2.8519 2.2619 0.3312 O 0 0 0 0 0 0 -0.7072 1.9083 1.0784 N 0 0 0 0 0 0 -0.0288 2.1241 2.2149 C 0 0 0 0 0 0 1.1605 1.8927 2.4127 O 0 0 0 0 0 0 -0.8516 2.6630 3.1152 N 0 0 0 0 0 0 -0.1177 1.3721 -0.1529 C 0 0 0 0 0 0 -0.1040 -0.1488 -0.1520 C 0 0 0 0 0 0 -0.6721 -0.9452 -1.0737 C 0 0 0 0 0 0 -1.5427 -0.3669 -2.4487 Cl 0 0 0 0 0 0 -3.1540 1.7421 3.3807 C 0 0 0 0 0 0 -4.5015 1.6047 2.9688 C 0 0 0 0 0 0 -5.3712 0.7131 3.6249 C 0 0 0 0 0 0 -4.9077 -0.0529 4.7094 C 0 0 0 0 0 0 -3.5735 0.0753 5.1357 C 0 0 0 0 0 0 -2.7029 0.9666 4.4789 C 0 0 0 0 0 0 -3.4148 6.7423 1.7276 H 0 0 0 0 0 0 -2.7120 6.9445 3.3323 H 0 0 0 0 0 0 -1.8154 7.4547 1.9056 H 0 0 0 0 0 0 -0.9025 5.3057 2.7338 H 0 0 0 0 0 0 -1.6038 5.1043 1.1460 H 0 0 0 0 0 0 -3.7275 4.2399 2.2130 H 0 0 0 0 0 0 -2.9990 4.4095 3.7803 H 0 0 0 0 0 0 -0.5635 2.9184 4.0444 H 0 0 0 0 0 0 0.9103 1.7242 -0.2530 H 0 0 0 0 0 0 -0.6494 1.7599 -1.0229 H 0 0 0 0 0 0 0.4233 -0.6122 0.6702 H 0 0 0 0 0 0 -0.6126 -2.0214 -1.0001 H 0 0 0 0 0 0 -4.8775 2.1780 2.1327 H 0 0 0 0 0 0 -6.3949 0.6159 3.2927 H 0 0 0 0 0 0 -5.5748 -0.7379 5.2128 H 0 0 0 0 0 0 -3.2168 -0.5121 5.9695 H 0 0 0 0 0 0 -1.6873 1.0362 4.8382 H 0 0 0 0 0 0 1 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 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 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 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 M END > ZINC03866672 > 4_R_10_5_15_3 > 19.8128 > 0.000106158 > 1 > 4_R_10_5_15_3 > 4_R_10_5_15_3 > ZINC03866672-2024 $$$$ ZINC03866673 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.6511 7.8548 -1.8094 C 0 0 0 0 0 0 -1.3760 7.4670 -1.0512 C 0 0 0 0 0 0 -1.2824 5.9457 -0.7999 C 0 0 0 0 0 0 -0.0364 5.4521 -0.0129 C 0 0 2 0 0 0 0.0274 6.0078 1.4141 C 0 0 0 0 0 0 -0.8574 5.8633 2.2606 O 0 0 0 0 0 0 1.1764 6.6745 1.5701 N 0 0 0 0 0 0 1.8751 6.6994 0.4248 C 0 0 0 0 0 0 2.9628 7.2352 0.2368 O 0 0 0 0 0 0 1.1788 6.0648 -0.5194 N 0 0 0 0 0 0 1.6010 7.3146 2.8198 C 0 0 0 0 0 0 2.1724 6.3048 3.8037 C 0 0 0 0 0 0 3.4020 6.3360 4.3452 C 0 0 0 0 0 0 4.5797 7.5523 4.0039 Cl 0 0 0 0 0 0 0.0372 3.9136 0.0209 C 0 0 0 0 0 0 1.1487 3.2076 -0.5055 C 0 0 0 0 0 0 1.1881 1.8002 -0.4719 C 0 0 0 0 0 0 0.1182 1.0759 0.0840 C 0 0 0 0 0 0 -0.9927 1.7616 0.6067 C 0 0 0 0 0 0 -1.0326 3.1684 0.5728 C 0 0 0 0 0 0 -2.6931 8.9319 -1.9747 H 0 0 0 0 0 0 -2.6964 7.3689 -2.7847 H 0 0 0 0 0 0 -3.5448 7.5718 -1.2521 H 0 0 0 0 0 0 -1.3550 8.0071 -0.1037 H 0 0 0 0 0 0 -0.5126 7.8109 -1.6218 H 0 0 0 0 0 0 -1.3051 5.4362 -1.7641 H 0 0 0 0 0 0 -2.1854 5.6238 -0.2788 H 0 0 0 0 0 0 1.5013 5.9626 -1.4666 H 0 0 0 0 0 0 2.3182 8.1103 2.6140 H 0 0 0 0 0 0 0.7441 7.8018 3.2877 H 0 0 0 0 0 0 1.5082 5.4997 4.0868 H 0 0 0 0 0 0 3.7281 5.5781 5.0428 H 0 0 0 0 0 0 1.9900 3.7254 -0.9411 H 0 0 0 0 0 0 2.0423 1.2743 -0.8739 H 0 0 0 0 0 0 0.1498 -0.0039 0.1103 H 0 0 0 0 0 0 -1.8156 1.2088 1.0367 H 0 0 0 0 0 0 -1.8932 3.6747 0.9875 H 0 0 0 0 0 0 1 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 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 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 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 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 M END > ZINC03866673 > 4_S_10_5_15_3 > 19.6323 > 4.8832e-05 > 1 > 4_S_10_5_15_3 > 4_S_10_5_15_3 > ZINC03866673-2025 $$$$ ZINC03866716 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5651 -3.1519 -0.5341 C 0 0 0 0 0 0 -2.6169 -4.5599 -0.4857 C 0 0 0 0 0 0 -3.7792 -5.2092 -0.0299 C 0 0 0 0 0 0 -4.8942 -4.4514 0.3723 C 0 0 0 0 0 0 -4.8450 -3.0437 0.3243 C 0 0 0 0 0 0 -3.6768 -2.3815 -0.1157 C 0 0 0 0 0 0 -3.6501 -0.8806 -0.1754 C 0 0 0 0 0 0 -4.6714 -0.2261 -0.3855 O 0 0 0 0 0 0 -2.4701 -0.3050 0.0814 N 0 0 0 0 0 0 -2.3419 1.0801 0.0749 N 0 0 0 0 0 0 -1.1206 1.7353 0.1081 C 0 0 0 0 0 0 0.0679 1.1051 0.2092 C 0 0 0 0 0 0 1.4201 1.7895 0.1725 C 0 0 0 0 0 0 1.9941 1.8712 -1.2512 C 0 0 0 0 0 0 1.0235 2.4209 -2.3189 C 0 0 0 0 0 0 0.3942 3.7918 -1.9927 C 0 0 0 0 0 0 -1.0626 3.7395 -1.4796 C 0 0 0 0 0 0 -1.2448 3.2460 -0.0316 C 0 0 0 0 0 0 -3.8254 -6.5608 0.0158 F 0 0 0 0 0 0 -1.6708 -2.6749 -0.9078 H 0 0 0 0 0 0 -1.7693 -5.1487 -0.8043 H 0 0 0 0 0 0 -5.7876 -4.9533 0.7134 H 0 0 0 0 0 0 -5.7087 -2.4675 0.6269 H 0 0 0 0 0 0 -1.6459 -0.8329 0.3186 H 0 0 0 0 0 0 -3.2073 1.5883 -0.0815 H 0 0 0 0 0 0 0.1145 0.0289 0.2627 H 0 0 0 0 0 0 1.3576 2.7890 0.5987 H 0 0 0 0 0 0 2.1045 1.2432 0.8221 H 0 0 0 0 0 0 2.8945 2.4867 -1.2310 H 0 0 0 0 0 0 2.3220 0.8783 -1.5614 H 0 0 0 0 0 0 1.5837 2.5125 -3.2504 H 0 0 0 0 0 0 0.2413 1.6915 -2.5334 H 0 0 0 0 0 0 1.0260 4.3572 -1.3067 H 0 0 0 0 0 0 0.3849 4.3742 -2.9151 H 0 0 0 0 0 0 -1.4623 4.7531 -1.5316 H 0 0 0 0 0 0 -1.6809 3.1497 -2.1578 H 0 0 0 0 0 0 -0.5712 3.7641 0.6501 H 0 0 0 0 0 0 -2.2420 3.5396 0.3003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 18 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 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC03866716 > 11.3128 > 0.000119484 > 1 > ZINC03866716-2026 $$$$ ZINC03866910 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.9815 2.4133 3.4275 C 0 0 0 0 0 0 0.5927 1.9609 2.1386 O 0 0 0 0 0 0 1.5071 2.0617 1.1086 C 0 0 0 0 0 0 2.8136 2.5886 1.2449 C 0 0 0 0 0 0 3.6829 2.6599 0.1340 C 0 0 0 0 0 0 3.2332 2.1956 -1.1202 C 0 0 0 0 0 0 1.9306 1.6636 -1.2810 C 0 0 0 0 0 0 1.0844 1.6043 -0.1537 C 0 0 0 0 0 0 -0.1778 1.1009 -0.2552 O 0 0 0 0 0 0 1.4326 1.1925 -2.4787 O 0 0 0 0 0 0 2.2628 1.2516 -3.6279 C 0 0 0 0 0 0 5.0646 3.1653 0.2290 C 0 0 0 0 0 0 5.9204 3.0844 1.2707 C 0 0 0 0 0 0 5.7464 2.3825 2.6156 C 0 0 0 0 0 0 7.1027 2.5360 3.2552 C 0 0 0 0 0 0 7.5162 2.0466 4.5072 C 0 0 0 0 0 0 8.8403 2.3128 4.9226 C 0 0 0 0 0 0 9.7213 3.0528 4.0970 C 0 0 0 0 0 0 9.2907 3.5374 2.8416 C 0 0 0 0 0 0 7.9702 3.2633 2.4439 C 0 0 0 0 0 0 7.2878 3.6411 1.2014 C 0 0 0 0 0 0 7.7686 4.2904 0.2724 O 0 0 0 0 0 0 1.2152 3.4789 3.4222 H 0 0 0 0 0 0 0.1587 2.2608 4.1260 H 0 0 0 0 0 0 1.8404 1.8559 3.8040 H 0 0 0 0 0 0 3.1442 2.9691 2.1944 H 0 0 0 0 0 0 3.9127 2.2492 -1.9566 H 0 0 0 0 0 0 -0.5888 1.1500 0.5955 H 0 0 0 0 0 0 1.7195 0.8502 -4.4832 H 0 0 0 0 0 0 2.5407 2.2789 -3.8669 H 0 0 0 0 0 0 3.1645 0.6513 -3.4996 H 0 0 0 0 0 0 5.4100 3.6939 -0.6502 H 0 0 0 0 0 0 5.0062 2.8793 3.2405 H 0 0 0 0 0 0 5.4835 1.3321 2.4869 H 0 0 0 0 0 0 6.8429 1.4826 5.1367 H 0 0 0 0 0 0 9.1846 1.9482 5.8797 H 0 0 0 0 0 0 10.7312 3.2478 4.4285 H 0 0 0 0 0 0 9.9529 4.1018 2.2001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 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 2 0 0 0 M END > ZINC03866910 > 30.4589 > 0.000110413 > 1 > ZINC03866910-2027 $$$$ ZINC03866924 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7308 -7.5579 -1.9049 C 0 0 0 0 0 0 -1.6115 -6.6280 -1.0963 C 0 0 0 0 0 0 -2.8015 -7.1031 -0.5114 C 0 0 0 0 0 0 -3.6137 -6.2336 0.2403 C 0 0 0 0 0 0 -3.2417 -4.8848 0.4217 C 0 0 0 0 0 0 -2.0359 -4.4082 -0.1469 C 0 0 0 0 0 0 -1.2366 -5.2814 -0.9198 C 0 0 0 0 0 0 -1.7030 -3.0324 -0.0131 N 0 0 0 0 0 0 -0.5408 -2.4756 0.4164 C 0 0 0 0 0 0 0.7917 -3.2959 1.0092 S 0 0 0 0 0 0 -0.6498 -1.1283 0.2791 N 0 0 0 0 0 0 0.2694 -0.1216 0.6818 C 0 0 0 0 0 0 0.8077 -0.0504 1.9845 C 0 0 0 0 0 0 1.6639 1.0164 2.3028 C 0 0 0 0 0 0 1.9502 1.9759 1.3195 C 0 0 0 0 0 0 1.4225 1.9252 0.0761 N 0 0 0 0 0 0 0.6074 0.8983 -0.2267 C 0 0 0 0 0 0 2.7919 3.0178 1.6410 O 0 0 0 0 0 0 3.0964 3.9682 0.6266 C 0 0 0 0 0 0 -4.1344 -3.9710 1.2429 C 0 0 0 0 0 0 0.1046 -7.9049 -1.2961 H 0 0 0 0 0 0 -1.2880 -8.4284 -2.2520 H 0 0 0 0 0 0 -0.3283 -7.0446 -2.7785 H 0 0 0 0 0 0 -3.0967 -8.1352 -0.6358 H 0 0 0 0 0 0 -4.5245 -6.6128 0.6802 H 0 0 0 0 0 0 -0.3258 -4.9194 -1.3752 H 0 0 0 0 0 0 -2.4806 -2.4089 -0.1441 H 0 0 0 0 0 0 -1.4093 -0.7975 -0.2938 H 0 0 0 0 0 0 0.5656 -0.7902 2.7334 H 0 0 0 0 0 0 2.1001 1.0979 3.2869 H 0 0 0 0 0 0 0.2024 0.8973 -1.2282 H 0 0 0 0 0 0 3.7791 4.7179 1.0255 H 0 0 0 0 0 0 3.5841 3.4955 -0.2273 H 0 0 0 0 0 0 2.1990 4.4847 0.2832 H 0 0 0 0 0 0 -4.5696 -3.1953 0.6131 H 0 0 0 0 0 0 -4.9501 -4.5254 1.7075 H 0 0 0 0 0 0 -3.5609 -3.4956 2.0395 H 0 0 0 0 0 0 1 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 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 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 18 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03866924 > -35.1374 > 9.00923e-05 > 1 > ZINC03866924-2028 $$$$ ZINC03866931 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.8886 1.5453 2.0707 C 0 0 0 0 0 0 1.5417 2.1254 0.8306 C 0 0 0 0 0 0 2.8660 2.6052 0.8900 C 0 0 0 0 0 0 3.4858 3.1365 -0.2579 C 0 0 0 0 0 0 2.7588 3.2124 -1.4643 C 0 0 0 0 0 0 1.4353 2.7320 -1.5370 C 0 0 0 0 0 0 0.8282 2.1858 -0.3852 C 0 0 0 0 0 0 -0.4515 1.7167 -0.4424 O 0 0 0 0 0 0 0.6794 2.8073 -2.8506 C 0 0 0 0 0 0 4.8627 3.6348 -0.1724 C 0 0 0 0 0 0 5.9009 3.3129 -0.9727 C 0 0 0 0 0 0 6.0451 2.3207 -2.0434 C 0 0 0 0 0 0 5.1828 1.3329 -2.5584 C 0 0 0 0 0 0 5.6504 0.5207 -3.6160 C 0 0 0 0 0 0 6.9592 0.6877 -4.1311 C 0 0 0 0 0 0 7.8265 1.6631 -3.5903 C 0 0 0 0 0 0 7.3319 2.4580 -2.5430 C 0 0 0 0 0 0 7.9867 3.4558 -1.8194 N 0 0 0 0 0 0 7.1992 3.9769 -0.8688 C 0 0 0 0 0 0 7.5491 4.8541 -0.0839 O 0 0 0 0 0 0 4.6186 -0.6888 -4.2832 Cl 0 0 0 0 0 0 0.5972 0.5104 1.8903 H 0 0 0 0 0 0 1.5593 1.5681 2.9293 H 0 0 0 0 0 0 -0.0082 2.1124 2.3209 H 0 0 0 0 0 0 3.4151 2.5584 1.8192 H 0 0 0 0 0 0 3.2272 3.6390 -2.3394 H 0 0 0 0 0 0 -0.8318 1.8075 -1.3007 H 0 0 0 0 0 0 -0.2188 3.4151 -2.7379 H 0 0 0 0 0 0 1.2902 3.2545 -3.6353 H 0 0 0 0 0 0 0.3903 1.8089 -3.1800 H 0 0 0 0 0 0 5.0170 4.4132 0.5631 H 0 0 0 0 0 0 4.1935 1.1770 -2.1580 H 0 0 0 0 0 0 7.2986 0.0542 -4.9376 H 0 0 0 0 0 0 8.8315 1.7835 -3.9676 H 0 0 0 0 0 0 8.9425 3.7324 -1.9750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC03866931 > 3.78669 > 9.87273e-05 > 1 > ZINC03866931-2029 $$$$ ZINC03866974 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6858 6.0509 -1.8330 C 0 0 0 0 0 0 -2.6232 4.9673 -2.2604 C 0 0 0 0 0 0 -3.2671 4.7935 -3.4520 C 0 0 0 0 0 0 -4.0404 3.6082 -3.3492 C 0 0 0 0 0 0 -3.8409 3.0544 -2.1111 C 0 0 0 0 0 0 -2.9812 3.9129 -1.4223 N 0 0 0 0 0 0 -2.5185 3.7468 -0.0452 C 0 0 0 0 0 0 -1.0882 3.2276 0.0452 C 0 0 0 0 0 0 -0.6149 2.2350 -0.8421 C 0 0 0 0 0 0 0.7082 1.7631 -0.7415 C 0 0 0 0 0 0 1.5664 2.2773 0.2489 C 0 0 0 0 0 0 1.1006 3.2642 1.1384 C 0 0 0 0 0 0 -0.2224 3.7370 1.0372 C 0 0 0 0 0 0 -4.3734 1.7925 -1.4989 C 0 0 0 0 0 0 -4.8792 3.1031 -4.4428 C 0 0 0 0 0 0 -4.7663 3.4024 -5.7802 C 0 0 0 0 0 0 -5.9728 2.6116 -6.7566 S 0 0 0 0 0 0 -6.6091 1.8949 -5.2907 C 0 0 0 0 0 0 -5.9516 2.2361 -4.1891 N 0 0 0 0 0 0 -7.6960 1.0499 -5.2984 N 0 0 0 0 0 0 -0.7228 5.6384 -1.5308 H 0 0 0 0 0 0 -1.5031 6.7498 -2.6492 H 0 0 0 0 0 0 -2.0955 6.6174 -0.9970 H 0 0 0 0 0 0 -3.1977 5.4538 -4.3035 H 0 0 0 0 0 0 -3.1830 3.0772 0.4987 H 0 0 0 0 0 0 -2.5971 4.7103 0.4586 H 0 0 0 0 0 0 -1.2626 1.8381 -1.6110 H 0 0 0 0 0 0 1.0640 1.0076 -1.4271 H 0 0 0 0 0 0 2.5815 1.9151 0.3253 H 0 0 0 0 0 0 1.7590 3.6585 1.8989 H 0 0 0 0 0 0 -0.5688 4.4937 1.7261 H 0 0 0 0 0 0 -5.2757 1.9940 -0.9219 H 0 0 0 0 0 0 -4.6235 1.0585 -2.2638 H 0 0 0 0 0 0 -3.6426 1.3158 -0.8468 H 0 0 0 0 0 0 -4.0353 4.0435 -6.2445 H 0 0 0 0 0 0 -8.0216 0.6610 -6.1692 H 0 0 0 0 0 0 -7.9065 0.5332 -4.4591 H 0 0 0 0 0 0 1 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 15 1 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 32 1 0 0 0 14 33 1 0 0 0 14 34 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 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03866974 > -10.2017 > 0.000103817 > 1 > ZINC03866974-2030 $$$$ ZINC03867001 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.2202 1.2186 -2.7740 C 0 0 0 0 0 0 3.8290 0.5416 -1.4474 C 0 0 0 0 0 0 4.9804 0.0931 -0.4922 C 0 0 1 0 0 0 5.2556 -0.9541 -0.6252 H 0 0 0 0 0 0 6.1972 1.0342 -0.3848 C 0 0 0 0 0 0 5.6851 2.4511 -0.1471 C 0 0 0 0 0 0 4.3558 2.6784 -0.0863 C 0 0 0 0 0 0 3.4423 1.4550 -0.2409 C 0 0 2 0 0 0 2.3786 1.6753 -0.1401 H 0 0 0 0 0 0 3.9540 0.2975 0.6396 C 0 0 0 0 0 0 3.8153 4.0066 0.1209 C 0 0 0 0 0 0 4.0159 4.7957 1.1979 C 0 0 0 0 0 0 4.7214 4.5733 2.4648 C 0 0 0 0 0 0 5.3940 3.4604 3.0062 C 0 0 0 0 0 0 5.9709 3.5864 4.2909 C 0 0 0 0 0 0 5.8665 4.7990 5.0158 C 0 0 0 0 0 0 5.1766 5.9042 4.4702 C 0 0 0 0 0 0 4.6149 5.7500 3.1918 C 0 0 0 0 0 0 3.8723 6.6685 2.4483 N 0 0 0 0 0 0 3.4833 6.1553 1.2738 C 0 0 0 0 0 0 2.8085 6.7597 0.4441 O 0 0 0 0 0 0 2.8035 -0.5327 -1.8692 C 0 0 0 0 0 0 4.6510 0.5029 -3.4747 H 0 0 0 0 0 0 3.3549 1.6708 -3.2598 H 0 0 0 0 0 0 4.9542 2.0135 -2.6583 H 0 0 0 0 0 0 6.7980 1.0094 -1.2942 H 0 0 0 0 0 0 6.8457 0.7435 0.4419 H 0 0 0 0 0 0 6.4054 3.2500 -0.0464 H 0 0 0 0 0 0 3.2515 -0.5211 0.7922 H 0 0 0 0 0 0 4.3803 0.6017 1.5960 H 0 0 0 0 0 0 3.2341 4.4174 -0.6935 H 0 0 0 0 0 0 5.4658 2.5276 2.4706 H 0 0 0 0 0 0 6.4927 2.7458 4.7254 H 0 0 0 0 0 0 6.3114 4.8764 5.9974 H 0 0 0 0 0 0 5.0832 6.8285 5.0214 H 0 0 0 0 0 0 3.6440 7.5966 2.7644 H 0 0 0 0 0 0 2.3986 -1.1126 -1.0426 H 0 0 0 0 0 0 1.9465 -0.0855 -2.3740 H 0 0 0 0 0 0 3.2451 -1.2523 -2.5595 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 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 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 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 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03867001 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > 42.4693 > 9.14063e-05 > 1 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > 3_S_2_10_5_4 > 8_R_7_2_10_9 > ZINC03867001-2031 $$$$ ZINC03867154 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.0476 9.8338 -0.6581 C 0 0 0 0 0 0 2.3931 8.3448 -0.8559 C 0 0 0 0 0 0 3.5589 8.0021 0.0969 C 0 0 0 0 0 0 2.8864 8.1206 -2.2990 C 0 0 0 0 0 0 1.1396 7.4883 -0.6021 C 0 0 0 0 0 0 -0.0113 7.6832 -1.4016 C 0 0 0 0 0 0 -1.1753 6.9176 -1.1995 C 0 0 0 0 0 0 -1.2126 5.9269 -0.2010 C 0 0 0 0 0 0 -0.0793 5.7403 0.6201 C 0 0 0 0 0 0 1.0848 6.5062 0.4174 C 0 0 0 0 0 0 -2.3826 5.1864 -0.0224 N 0 0 0 0 0 0 -2.4087 3.9103 -0.1021 C 0 0 0 0 0 0 -1.3557 2.9501 -0.5429 C 0 0 0 0 0 0 -0.4356 3.2718 -1.5710 C 0 0 0 0 0 0 0.5460 2.3495 -1.9861 C 0 0 0 0 0 0 0.6186 1.0781 -1.3880 C 0 0 0 0 0 0 -0.3003 0.7363 -0.3794 C 0 0 0 0 0 0 -1.2777 1.6580 0.0337 C 0 0 0 0 0 0 -2.1184 1.2213 1.0130 O 0 0 0 0 0 0 -0.2727 -0.4908 0.2233 O 0 0 0 0 0 0 1.6754 10.0188 0.3503 H 0 0 0 0 0 0 2.9206 10.4699 -0.8074 H 0 0 0 0 0 0 1.2814 10.1746 -1.3542 H 0 0 0 0 0 0 3.8733 6.9631 -0.0085 H 0 0 0 0 0 0 4.4330 8.6210 -0.1081 H 0 0 0 0 0 0 3.2892 8.1711 1.1402 H 0 0 0 0 0 0 2.1429 8.4171 -3.0387 H 0 0 0 0 0 0 3.7892 8.6960 -2.5059 H 0 0 0 0 0 0 3.1193 7.0697 -2.4746 H 0 0 0 0 0 0 -0.0144 8.4301 -2.1806 H 0 0 0 0 0 0 -2.0433 7.0890 -1.8192 H 0 0 0 0 0 0 -0.0978 5.0037 1.4102 H 0 0 0 0 0 0 1.9237 6.3183 1.0682 H 0 0 0 0 0 0 -3.3429 3.4227 0.1888 H 0 0 0 0 0 0 -0.4796 4.2365 -2.0553 H 0 0 0 0 0 0 1.2414 2.6214 -2.7673 H 0 0 0 0 0 0 1.3742 0.3786 -1.7137 H 0 0 0 0 0 0 -1.8270 0.3368 1.2095 H 0 0 0 0 0 0 0.4142 -1.0512 -0.1057 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03867154 > 2.55669 > 0.000142427 > 1 > ZINC03867154-2032 $$$$ ZINC03867158 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0282 1.6235 3.8248 C 0 0 0 0 0 0 5.1648 2.0972 2.6462 C 0 0 0 0 0 0 6.0042 2.8133 1.5777 C 0 0 0 0 0 0 4.3618 0.9508 2.0473 C 0 0 0 0 0 0 2.9517 0.9787 2.0849 C 0 0 0 0 0 0 2.2039 -0.0780 1.5308 C 0 0 0 0 0 0 2.8526 -1.1694 0.9197 C 0 0 0 0 0 0 4.2654 -1.2098 0.9040 C 0 0 0 0 0 0 5.0138 -0.1532 1.4569 C 0 0 0 0 0 0 2.0804 -2.2017 0.3836 N 0 0 0 0 0 0 2.1605 -2.5559 -0.8422 C 0 0 0 0 0 0 2.8896 -1.9267 -1.9817 C 0 0 0 0 0 0 3.0085 -0.5195 -2.0958 C 0 0 0 0 0 0 3.6751 0.0700 -3.1882 C 0 0 0 0 0 0 4.2397 -0.7414 -4.1884 C 0 0 0 0 0 0 4.1275 -2.1384 -4.0917 C 0 0 0 0 0 0 3.4394 -2.7284 -3.0150 C 0 0 0 0 0 0 3.3150 -4.0893 -3.0376 O 0 0 0 0 0 0 4.7061 -2.9444 -5.0282 O 0 0 0 0 0 0 6.7749 0.8937 3.5114 H 0 0 0 0 0 0 6.5554 2.4583 4.2869 H 0 0 0 0 0 0 5.4124 1.1568 4.5944 H 0 0 0 0 0 0 4.4566 2.8275 3.0407 H 0 0 0 0 0 0 6.7490 2.1499 1.1377 H 0 0 0 0 0 0 5.3716 3.1831 0.7701 H 0 0 0 0 0 0 6.5318 3.6685 2.0004 H 0 0 0 0 0 0 2.4330 1.8084 2.5420 H 0 0 0 0 0 0 1.1247 -0.0479 1.5705 H 0 0 0 0 0 0 4.7807 -2.0511 0.4642 H 0 0 0 0 0 0 6.0923 -0.1976 1.4289 H 0 0 0 0 0 0 1.6117 -3.4580 -1.1250 H 0 0 0 0 0 0 2.5755 0.1241 -1.3439 H 0 0 0 0 0 0 3.7559 1.1454 -3.2545 H 0 0 0 0 0 0 4.7630 -0.2939 -5.0210 H 0 0 0 0 0 0 3.3440 -4.3919 -3.9348 H 0 0 0 0 0 0 5.1970 -3.6426 -4.6187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03867158 > 6.81995 > 5.6768e-05 > 1 > ZINC03867158-2033 $$$$ ZINC03867187 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3566 -3.7342 0.3144 C 0 0 0 0 0 0 -2.6854 -2.4077 0.1556 C 0 0 0 0 0 0 -1.3568 -2.0937 0.0988 C 0 0 0 0 0 0 -1.2585 -0.6832 -0.0405 C 0 0 0 0 0 0 -2.5216 -0.1529 -0.0885 C 0 0 0 0 0 0 -3.4044 -1.2218 0.0448 N 0 0 0 0 0 0 -4.8114 -1.1268 0.0685 C 0 0 0 0 0 0 -5.4656 -0.6873 1.2349 C 0 0 0 0 0 0 -6.8709 -0.5909 1.2624 C 0 0 0 0 0 0 -7.6349 -0.9348 0.1182 C 0 0 0 0 0 0 -6.9655 -1.3724 -1.0428 C 0 0 0 0 0 0 -5.5609 -1.4691 -1.0725 C 0 0 0 0 0 0 -9.0093 -0.8714 0.0561 O 0 0 0 0 0 0 -9.7125 -0.4257 1.2065 C 0 0 0 0 0 0 -2.9949 1.2617 -0.2494 C 0 0 0 0 0 0 0.0212 0.0311 -0.1280 C 0 0 0 0 0 0 1.2612 -0.5113 -0.3718 C 0 0 0 0 0 0 2.5322 0.6800 -0.3862 S 0 0 0 0 0 0 1.3194 1.8968 -0.0465 C 0 0 0 0 0 0 0.0860 1.4187 0.0626 N 0 0 0 0 0 0 1.6356 3.2288 0.0985 N 0 0 0 0 0 0 -3.9284 -3.9903 -0.5775 H 0 0 0 0 0 0 -2.6244 -4.5243 0.4806 H 0 0 0 0 0 0 -4.0385 -3.7274 1.1651 H 0 0 0 0 0 0 -0.5436 -2.8009 0.1633 H 0 0 0 0 0 0 -4.8844 -0.4247 2.1068 H 0 0 0 0 0 0 -7.3372 -0.2505 2.1737 H 0 0 0 0 0 0 -7.5383 -1.6349 -1.9201 H 0 0 0 0 0 0 -5.0564 -1.8024 -1.9675 H 0 0 0 0 0 0 -9.5419 -1.0852 2.0585 H 0 0 0 0 0 0 -9.4320 0.5936 1.4753 H 0 0 0 0 0 0 -10.7822 -0.4284 0.9974 H 0 0 0 0 0 0 -2.4003 1.7830 -0.9995 H 0 0 0 0 0 0 -4.0342 1.3209 -0.5704 H 0 0 0 0 0 0 -2.8977 1.8061 0.6896 H 0 0 0 0 0 0 1.4965 -1.5474 -0.5511 H 0 0 0 0 0 0 0.9375 3.8310 0.5059 H 0 0 0 0 0 0 2.5972 3.4884 0.2512 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 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 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03867187 > -17.7553 > 0.000100837 > 1 > ZINC03867187-2034 $$$$ ZINC03867188 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 2.4630 1.4220 -0.2380 C 0 0 0 0 0 0 1.0294 1.8302 -0.1206 C 0 0 0 0 0 0 -0.1035 1.0674 -0.0858 C 0 0 0 0 0 0 -1.2104 1.9521 0.0186 C 0 0 0 0 0 0 -0.7447 3.2411 0.0627 C 0 0 0 0 0 0 0.6428 3.1635 -0.0334 N 0 0 0 0 0 0 1.5288 4.2605 -0.0458 C 0 0 0 0 0 0 1.6831 5.0222 -1.2319 C 0 0 0 0 0 0 2.5665 6.1255 -1.2653 C 0 0 0 0 0 0 3.2745 6.4308 -0.0915 C 0 0 0 0 0 0 3.1232 5.6890 1.0628 C 0 0 0 0 0 0 2.2527 4.5894 1.1238 C 0 0 0 0 0 0 3.9187 6.1979 2.0376 O 0 0 0 0 0 0 4.5802 7.2944 1.4602 C 0 0 0 0 0 0 4.1690 7.4279 0.1235 O 0 0 0 0 0 0 -1.4689 4.5495 0.1870 C 0 0 0 0 0 0 -2.6053 1.4945 0.0743 C 0 0 0 0 0 0 -3.0506 0.2018 0.2244 C 0 0 0 0 0 0 -4.7883 0.0778 0.2307 S 0 0 0 0 0 0 -4.8571 1.8150 0.0219 C 0 0 0 0 0 0 -3.6682 2.4019 -0.0405 N 0 0 0 0 0 0 -6.0495 2.4978 -0.0636 N 0 0 0 0 0 0 2.9414 1.9151 -1.0846 H 0 0 0 0 0 0 3.0168 1.6815 0.6643 H 0 0 0 0 0 0 2.5509 0.3457 -0.3862 H 0 0 0 0 0 0 -0.1325 -0.0104 -0.1403 H 0 0 0 0 0 0 1.1192 4.7541 -2.1137 H 0 0 0 0 0 0 2.6946 6.7153 -2.1607 H 0 0 0 0 0 0 2.1378 4.0155 2.0310 H 0 0 0 0 0 0 5.6582 7.1328 1.4973 H 0 0 0 0 0 0 4.3329 8.2025 2.0115 H 0 0 0 0 0 0 -1.9799 4.7922 -0.7446 H 0 0 0 0 0 0 -2.2207 4.4974 0.9744 H 0 0 0 0 0 0 -0.8056 5.3773 0.4339 H 0 0 0 0 0 0 -2.4513 -0.6869 0.3330 H 0 0 0 0 0 0 -6.9023 2.0409 0.2184 H 0 0 0 0 0 0 -6.0254 3.5022 0.0163 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 17 1 0 0 0 5 6 1 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 27 1 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 11 13 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 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 21 1 0 0 0 17 18 2 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 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03867188 > -7.84318 > 0.000162643 > 1 > ZINC03867188-2035 $$$$ ZINC03867208 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.7982 -4.7979 -1.9400 C 0 0 0 0 0 0 4.2158 -4.5654 -0.5355 C 0 0 2 0 0 0 4.9598 -4.0487 0.0699 H 0 0 0 0 0 0 3.8622 -5.8917 0.1763 C 0 0 2 0 0 0 3.1081 -6.4036 -0.4248 H 0 0 0 0 0 0 3.2978 -5.7216 1.6057 C 0 0 0 0 0 0 4.1476 -6.7026 2.4342 C 0 0 2 0 0 0 3.6774 -7.0085 3.3698 H 0 0 0 0 0 0 5.5572 -6.1118 2.6174 C 0 0 0 0 0 0 6.1741 -6.2703 1.2158 C 0 0 0 0 0 0 5.0214 -6.8940 0.4017 C 0 0 1 0 0 0 5.3525 -7.3917 -0.5106 H 0 0 0 0 0 0 4.4046 -7.8280 1.4386 C 0 0 0 0 0 0 3.0088 -3.7373 -0.6299 N 0 0 0 0 0 0 2.9544 -2.3841 -0.5392 C 0 0 0 0 0 0 4.2670 -1.3670 -0.3402 S 0 0 0 0 0 0 1.6509 -2.0084 -0.6063 N 0 0 0 0 0 0 1.1086 -0.6947 -0.6091 C 0 0 0 0 0 0 1.5607 0.3214 -1.4788 C 0 0 0 0 0 0 0.9226 1.5727 -1.4436 C 0 0 0 0 0 0 -0.1446 1.7597 -0.5496 C 0 0 0 0 0 0 -0.5984 0.7902 0.2676 N 0 0 0 0 0 0 0.0205 -0.4043 0.2356 C 0 0 0 0 0 0 5.0304 -3.8517 -2.4304 H 0 0 0 0 0 0 5.7270 -5.3665 -1.8919 H 0 0 0 0 0 0 4.1049 -5.3443 -2.5795 H 0 0 0 0 0 0 3.3862 -4.7005 1.9806 H 0 0 0 0 0 0 2.2423 -5.9939 1.6375 H 0 0 0 0 0 0 5.5324 -5.0716 2.9457 H 0 0 0 0 0 0 6.1274 -6.6791 3.3544 H 0 0 0 0 0 0 6.5415 -5.3303 0.8055 H 0 0 0 0 0 0 7.0237 -6.9536 1.2546 H 0 0 0 0 0 0 5.0988 -8.5845 1.8101 H 0 0 0 0 0 0 3.4930 -8.3212 1.0960 H 0 0 0 0 0 0 2.1488 -4.2426 -0.7606 H 0 0 0 0 0 0 0.9665 -2.7427 -0.5290 H 0 0 0 0 0 0 2.3739 0.1492 -2.1687 H 0 0 0 0 0 0 1.2473 2.3758 -2.0879 H 0 0 0 0 0 0 -0.6558 2.7097 -0.4979 H 0 0 0 0 0 0 -0.3736 -1.1581 0.9016 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 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 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 23 40 1 0 0 0 M END > ZINC03867208 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 11.2478 > 8.13088e-05 > 1 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > ZINC03867208-2036 $$$$ ZINC03867211 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.5092 1.1425 -2.4840 C 0 0 0 0 0 0 3.4958 1.9157 -1.6649 C 0 0 0 0 0 0 3.7918 3.2150 -1.2116 C 0 0 0 0 0 0 2.8450 3.9301 -0.4556 C 0 0 0 0 0 0 1.5972 3.3536 -0.1344 C 0 0 0 0 0 0 1.2981 2.0379 -0.5758 C 0 0 0 0 0 0 2.2511 1.3363 -1.3509 C 0 0 0 0 0 0 0.0062 1.3941 -0.2511 C 0 0 0 0 0 0 -0.1363 0.2446 0.3161 N 0 0 0 0 0 0 0.9661 -0.4269 0.7381 N 0 0 0 0 0 0 0.9571 -1.6327 1.3233 C 0 0 0 0 0 0 -0.0592 -2.3011 1.5083 O 0 0 0 0 0 0 2.3151 -2.1780 1.6682 C 0 0 0 0 0 0 3.3739 -1.3223 2.0581 C 0 0 0 0 0 0 4.6371 -1.8551 2.3825 C 0 0 0 0 0 0 4.8522 -3.2445 2.3331 C 0 0 0 0 0 0 3.8006 -4.1055 1.9639 C 0 0 0 0 0 0 2.5378 -3.5726 1.6378 C 0 0 0 0 0 0 6.0794 -3.7459 2.6493 O 0 0 0 0 0 0 0.6095 4.1611 0.6952 C 0 0 0 0 0 0 5.1017 0.4948 -1.8372 H 0 0 0 0 0 0 4.0129 0.5214 -3.2304 H 0 0 0 0 0 0 5.1874 1.8171 -3.0076 H 0 0 0 0 0 0 4.7434 3.6718 -1.4448 H 0 0 0 0 0 0 3.0871 4.9286 -0.1205 H 0 0 0 0 0 0 2.0214 0.3432 -1.7126 H 0 0 0 0 0 0 -0.8982 1.9489 -0.5030 H 0 0 0 0 0 0 1.8483 0.0362 0.5814 H 0 0 0 0 0 0 3.2295 -0.2538 2.1240 H 0 0 0 0 0 0 5.4422 -1.1977 2.6777 H 0 0 0 0 0 0 3.9466 -5.1750 1.9288 H 0 0 0 0 0 0 1.7312 -4.2375 1.3605 H 0 0 0 0 0 0 6.1201 -4.6891 2.6235 H 0 0 0 0 0 0 0.3376 3.6216 1.6033 H 0 0 0 0 0 0 1.0304 5.1213 0.9947 H 0 0 0 0 0 0 -0.2981 4.3595 0.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03867211 > 22.9686 > 8.49898e-05 > 1 > ZINC03867211-2037 $$$$ ZINC03867215 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.6549 0.4658 -1.6639 C 0 0 0 0 0 0 5.1903 0.7959 -1.4395 C 0 0 0 0 0 0 4.7789 1.3078 -0.1913 C 0 0 0 0 0 0 3.4257 1.6152 0.0429 C 0 0 0 0 0 0 2.4644 1.3988 -0.9640 C 0 0 0 0 0 0 2.8787 0.9098 -2.2232 C 0 0 0 0 0 0 4.2335 0.5978 -2.4632 C 0 0 0 0 0 0 4.6403 0.0508 -3.8198 C 0 0 0 0 0 0 1.1198 1.7779 -0.7033 N 0 0 0 0 0 0 -0.0234 1.0741 -0.9166 C 0 0 0 0 0 0 -0.1289 -0.5138 -1.4340 S 0 0 0 0 0 0 -1.0750 1.8638 -0.5728 N 0 0 0 0 0 0 -2.4616 1.5829 -0.7061 C 0 0 0 0 0 0 -3.3176 1.8055 0.3873 C 0 0 0 0 0 0 -4.6940 1.5806 0.2289 C 0 0 0 0 0 0 -5.1717 1.1505 -1.0191 C 0 0 0 0 0 0 -4.3612 0.9563 -2.0817 N 0 0 0 0 0 0 -3.0387 1.1595 -1.9244 C 0 0 0 0 0 0 -6.5237 0.9323 -1.1668 O 0 0 0 0 0 0 -6.9894 0.4631 -2.4273 C 0 0 0 0 0 0 7.0564 1.0514 -2.4910 H 0 0 0 0 0 0 7.2533 0.6828 -0.7788 H 0 0 0 0 0 0 6.7751 -0.5924 -1.8968 H 0 0 0 0 0 0 5.5004 1.4662 0.5969 H 0 0 0 0 0 0 3.1328 2.0053 1.0063 H 0 0 0 0 0 0 2.1512 0.7676 -3.0094 H 0 0 0 0 0 0 5.3582 0.7149 -4.3011 H 0 0 0 0 0 0 5.0940 -0.9347 -3.7128 H 0 0 0 0 0 0 3.7804 -0.0502 -4.4826 H 0 0 0 0 0 0 1.0283 2.6626 -0.2349 H 0 0 0 0 0 0 -0.8633 2.7343 -0.1147 H 0 0 0 0 0 0 -2.9293 2.1409 1.3377 H 0 0 0 0 0 0 -5.3795 1.7307 1.0493 H 0 0 0 0 0 0 -2.4334 1.0119 -2.8067 H 0 0 0 0 0 0 -6.5396 -0.4970 -2.6849 H 0 0 0 0 0 0 -8.0692 0.3234 -2.3861 H 0 0 0 0 0 0 -6.7769 1.1800 -3.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03867215 > -34.1993 > 7.52031e-05 > 1 > ZINC03867215-2038 $$$$ ZINC03867252 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.9763 7.4002 0.9937 C 0 0 0 0 0 0 2.3707 6.3214 0.2963 O 0 0 0 0 0 0 2.9993 5.7838 -0.7561 C 0 0 0 0 0 0 4.0827 6.1566 -1.2150 O 0 0 0 0 0 0 2.2181 4.6143 -1.4001 C 0 0 1 0 0 0 1.1984 4.9929 -1.4862 H 0 0 0 0 0 0 2.6363 4.3360 -2.8648 C 0 0 0 0 0 0 1.8065 4.2703 -3.9217 C 0 0 0 0 0 0 2.1527 3.4191 -0.4336 C 0 0 0 0 0 0 3.3924 2.2831 -0.4550 S 0 0 0 0 0 0 1.0351 3.4312 0.3488 N 0 0 0 0 0 0 0.5734 2.5264 1.2999 C 0 0 0 0 0 0 1.0697 1.4525 1.6310 O 0 0 0 0 0 0 -0.5643 3.0418 1.8108 O 0 0 0 0 0 0 -1.2607 2.3914 2.8040 C 0 0 0 0 0 0 -2.6169 2.0710 2.5830 C 0 0 0 0 0 0 -3.3716 1.4330 3.5868 C 0 0 0 0 0 0 -2.7766 1.1188 4.8235 C 0 0 0 0 0 0 -1.4275 1.4465 5.0572 C 0 0 0 0 0 0 -0.6729 2.0856 4.0543 C 0 0 0 0 0 0 2.3382 7.7160 1.8192 H 0 0 0 0 0 0 3.9424 7.1051 1.4058 H 0 0 0 0 0 0 3.1271 8.2563 0.3346 H 0 0 0 0 0 0 0.7398 4.4134 -3.8032 H 0 0 0 0 0 0 2.1539 4.0733 -4.9275 H 0 0 0 0 0 0 4.3986 3.2853 -2.5784 H 0 0 0 0 0 0 4.3640 4.0902 -4.0203 H 0 0 0 0 0 0 0.4210 4.2254 0.2671 H 0 0 0 0 0 0 -3.0851 2.3109 1.6398 H 0 0 0 0 0 0 -4.4083 1.1842 3.4098 H 0 0 0 0 0 0 -3.3550 0.6273 5.5935 H 0 0 0 0 0 0 -0.9709 1.2059 6.0067 H 0 0 0 0 0 0 0.3615 2.3299 4.2482 H 0 0 0 0 0 0 4.1085 4.1387 -3.0458 N 0 3 0 0 0 0 4.6047 4.9099 -2.6059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 26 34 1 0 0 0 27 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03867252 > 5_R_9_3_7_6 > 18.4448 > 9.01698e-05 > 1 > 5_R_9_3_7_6 > 5_R_9_3_7_6 > ZINC03867252-2039 $$$$ ZINC03867316 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.2634 2.0705 0.0410 C 0 0 0 0 0 0 -1.0739 3.4621 -0.1007 C 0 0 0 0 0 0 0.2281 4.0041 -0.1717 C 0 0 0 0 0 0 1.3577 3.1625 -0.1019 C 0 0 0 0 0 0 1.1405 1.7565 0.0417 C 0 0 0 0 0 0 -0.1515 1.2071 0.1132 C 0 0 0 0 0 0 2.4178 1.2282 0.0782 N 0 0 0 0 0 0 2.7375 0.2713 0.1683 H 0 0 0 0 0 0 3.2614 2.2647 -0.0364 C 0 0 0 0 0 0 2.7114 3.4685 -0.1500 N 0 0 0 0 0 0 4.6652 2.1195 -0.0402 N 0 0 0 0 0 0 5.3884 0.9921 0.0804 C 0 0 0 0 0 0 4.8879 -0.1317 0.1714 O 0 0 0 0 0 0 6.8599 1.1363 0.0454 C 0 0 0 0 0 0 7.8291 0.1739 -0.1361 C 0 0 0 0 0 0 9.1402 0.7268 -0.0852 C 0 0 0 0 0 0 9.1547 2.0555 0.1323 C 0 0 0 0 0 0 7.5674 2.7336 0.3035 S 0 0 0 0 0 0 10.4965 2.6626 0.2013 C 0 0 0 0 0 0 11.4223 1.4200 0.1087 C 0 0 0 0 0 0 10.5216 0.1887 -0.2074 C 0 0 0 0 0 0 -2.2658 1.6667 0.0943 H 0 0 0 0 0 0 -1.9320 4.1181 -0.1554 H 0 0 0 0 0 0 0.3761 5.0670 -0.2801 H 0 0 0 0 0 0 -0.2914 0.1423 0.2217 H 0 0 0 0 0 0 5.1822 2.9793 -0.1330 H 0 0 0 0 0 0 7.6322 -0.8763 -0.2963 H 0 0 0 0 0 0 10.6404 3.2150 1.1305 H 0 0 0 0 0 0 10.6524 3.3422 -0.6372 H 0 0 0 0 0 0 11.9066 1.2666 1.0739 H 0 0 0 0 0 0 12.2151 1.5509 -0.6285 H 0 0 0 0 0 0 10.7016 -0.6307 0.4893 H 0 0 0 0 0 0 10.7047 -0.1804 -1.2171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03867316 > 10.2939 > 0.000146344 > 1 > ZINC03867316-2040 $$$$ ZINC03867316 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.2803 2.0529 0.0473 C 0 0 0 0 0 0 -1.1398 3.4523 -0.0695 C 0 0 0 0 0 0 0.1326 4.0627 -0.1349 C 0 0 0 0 0 0 1.2338 3.2130 -0.0782 C 0 0 0 0 0 0 1.0879 1.8140 0.0387 C 0 0 0 0 0 0 -0.1557 1.2022 0.1038 C 0 0 0 0 0 0 2.3705 1.2809 0.0672 N 0 0 0 0 0 0 2.6252 0.2962 0.1434 H 0 0 0 0 0 0 3.2833 2.2872 -0.0264 C 0 0 0 0 0 0 4.7034 2.1479 -0.0316 N 0 0 0 0 0 0 5.4139 1.0092 0.0646 C 0 0 0 0 0 0 4.9055 -0.1101 0.1311 O 0 0 0 0 0 0 6.8863 1.1438 0.0370 C 0 0 0 0 0 0 7.8525 0.1759 -0.1342 C 0 0 0 0 0 0 9.1643 0.7257 -0.0819 C 0 0 0 0 0 0 9.1826 2.0560 0.1263 C 0 0 0 0 0 0 7.5995 2.7407 0.2879 S 0 0 0 0 0 0 10.5285 2.6569 0.1982 C 0 0 0 0 0 0 11.4491 1.4100 0.1157 C 0 0 0 0 0 0 10.5447 0.1802 -0.1931 C 0 0 0 0 0 0 -2.2729 1.6219 0.0946 H 0 0 0 0 0 0 -2.0310 4.0669 -0.1094 H 0 0 0 0 0 0 0.2177 5.1361 -0.2243 H 0 0 0 0 0 0 -0.2729 0.1308 0.1934 H 0 0 0 0 0 0 5.2602 2.9838 -0.1035 H 0 0 0 0 0 0 7.6607 -0.8774 -0.2876 H 0 0 0 0 0 0 10.6748 3.2122 1.1256 H 0 0 0 0 0 0 10.6955 3.3315 -0.6423 H 0 0 0 0 0 0 11.9344 1.2610 1.0814 H 0 0 0 0 0 0 12.2434 1.5322 -0.6217 H 0 0 0 0 0 0 10.7201 -0.6334 0.5119 H 0 0 0 0 0 0 10.7332 -0.1999 -1.1979 H 0 0 0 0 0 0 2.6063 3.4721 -0.1160 N 0 3 0 0 0 0 3.0149 4.3929 -0.1972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03867316 > 61.0982 > 0.000155183 > 1 > ZINC03867316-2041 $$$$ ZINC03867424 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1120 3.7772 -1.9296 C 0 0 0 0 0 0 -3.8438 3.0655 -1.5056 C 0 0 0 0 0 0 -2.5956 3.4919 -1.9968 C 0 0 0 0 0 0 -1.4210 2.8255 -1.6029 C 0 0 0 0 0 0 -1.4750 1.7314 -0.7088 C 0 0 0 0 0 0 -2.7357 1.2933 -0.2256 C 0 0 0 0 0 0 -3.9100 1.9662 -0.6272 C 0 0 0 0 0 0 -2.8574 0.1171 0.7322 C 0 0 0 0 0 0 -0.2214 1.0570 -0.3079 C 0 0 0 0 0 0 0.7991 1.6337 0.2296 N 0 0 0 0 0 0 0.7252 2.9525 0.5455 N 0 0 0 0 0 0 1.7155 3.6673 1.0978 C 0 0 0 0 0 0 2.8392 3.2228 1.3294 O 0 0 0 0 0 0 1.3912 5.1148 1.3427 C 0 0 0 0 0 0 0.0831 5.5252 1.6968 C 0 0 0 0 0 0 -0.1971 6.8861 1.9299 C 0 0 0 0 0 0 0.8252 7.8468 1.8240 C 0 0 0 0 0 0 2.1334 7.4464 1.4896 C 0 0 0 0 0 0 2.4135 6.0857 1.2550 C 0 0 0 0 0 0 0.5397 9.1596 2.0523 O 0 0 0 0 0 0 -5.5409 3.2914 -2.8064 H 0 0 0 0 0 0 -5.8535 3.7605 -1.1303 H 0 0 0 0 0 0 -4.9115 4.8198 -2.1785 H 0 0 0 0 0 0 -2.5335 4.3261 -2.6813 H 0 0 0 0 0 0 -0.4702 3.1549 -1.9992 H 0 0 0 0 0 0 -4.8720 1.6383 -0.2592 H 0 0 0 0 0 0 -2.2627 0.2886 1.6302 H 0 0 0 0 0 0 -3.8902 -0.0391 1.0446 H 0 0 0 0 0 0 -2.5114 -0.8013 0.2570 H 0 0 0 0 0 0 -0.1664 -0.0197 -0.4716 H 0 0 0 0 0 0 -0.1533 3.4046 0.3426 H 0 0 0 0 0 0 -0.7149 4.8053 1.8050 H 0 0 0 0 0 0 -1.1973 7.1945 2.1982 H 0 0 0 0 0 0 2.9315 8.1699 1.4122 H 0 0 0 0 0 0 3.4207 5.7814 1.0049 H 0 0 0 0 0 0 1.2927 9.7262 1.9897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03867424 > 21.8484 > 0.000114268 > 1 > ZINC03867424-2042 $$$$ ZINC03867425 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.0250 2.5415 -3.0091 C 0 0 0 0 0 0 -5.5094 2.7624 -2.8937 C 0 0 1 0 0 0 -5.1010 2.7958 -3.9053 H 0 0 0 0 0 0 -5.1845 4.1255 -2.2394 C 0 0 0 0 0 0 -3.6703 4.3946 -2.1838 C 0 0 0 0 0 0 -2.9204 3.1872 -1.7334 C 0 0 0 0 0 0 -3.4151 1.9088 -1.7226 C 0 0 0 0 0 0 -2.4628 0.9607 -1.2402 C 0 0 0 0 0 0 -1.2621 1.5233 -0.8910 C 0 0 0 0 0 0 -1.2859 3.2584 -1.1345 S 0 0 0 0 0 0 -0.0429 0.8878 -0.3453 C 0 0 0 0 0 0 -0.0720 -0.2866 0.0197 O 0 0 0 0 0 0 1.0656 1.6420 -0.3048 N 0 0 0 0 0 0 2.2688 1.2249 0.1692 N 0 0 0 0 0 0 3.2680 2.0401 0.2151 C 0 0 0 0 0 0 3.2402 3.4830 -0.1000 C 0 0 0 0 0 0 4.2868 4.0517 -0.8494 C 0 0 0 0 0 0 4.2434 5.4247 -1.1426 C 0 0 0 0 0 0 3.2482 6.2316 -0.7316 N 0 0 0 0 0 0 2.2559 5.6963 0.0018 C 0 0 0 0 0 0 2.2037 4.3342 0.3404 C 0 0 0 0 0 0 -4.8169 1.5863 -2.1598 C 0 0 0 0 0 0 -7.4997 2.5147 -2.0276 H 0 0 0 0 0 0 -7.4968 3.3389 -3.5841 H 0 0 0 0 0 0 -7.2477 1.5998 -3.5120 H 0 0 0 0 0 0 -5.6848 4.9404 -2.7638 H 0 0 0 0 0 0 -5.5796 4.1268 -1.2224 H 0 0 0 0 0 0 -3.3149 4.6807 -3.1743 H 0 0 0 0 0 0 -3.4633 5.2381 -1.5244 H 0 0 0 0 0 0 -2.6783 -0.0950 -1.1572 H 0 0 0 0 0 0 1.0247 2.5952 -0.6353 H 0 0 0 0 0 0 4.2344 1.6254 0.5034 H 0 0 0 0 0 0 5.1101 3.4508 -1.2084 H 0 0 0 0 0 0 5.0283 5.8866 -1.7232 H 0 0 0 0 0 0 1.4812 6.3732 0.3307 H 0 0 0 0 0 0 1.3952 3.9670 0.9567 H 0 0 0 0 0 0 -4.8215 0.7017 -2.7978 H 0 0 0 0 0 0 -5.4011 1.3207 -1.2778 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 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 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03867425 > 2_S_22_4_1_3 > -10.1078 > 8.90736e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03867425-2043 $$$$ ZINC03867426 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2507 -2.4113 -1.9273 C 0 0 0 0 0 0 1.3695 -0.9424 -1.4945 C 0 0 2 0 0 0 0.8887 -0.8436 -0.5197 H 0 0 0 0 0 0 0.6089 -0.0045 -2.4608 C 0 0 0 0 0 0 0.6561 1.4631 -2.0001 C 0 0 0 0 0 0 2.0262 1.8494 -1.5567 C 0 0 0 0 0 0 3.0294 0.9718 -1.2366 C 0 0 0 0 0 0 4.2296 1.6374 -0.8426 C 0 0 0 0 0 0 4.1318 3.0047 -0.8782 C 0 0 0 0 0 0 2.5346 3.5078 -1.3940 S 0 0 0 0 0 0 5.1392 4.0338 -0.5398 C 0 0 0 0 0 0 6.1990 3.7058 -0.0081 O 0 0 0 0 0 0 4.8423 5.3009 -0.8647 N 0 0 0 0 0 0 5.6445 6.3706 -0.6227 N 0 0 0 0 0 0 5.2510 7.5610 -0.9280 C 0 0 0 0 0 0 3.9184 7.9423 -1.4385 C 0 0 0 0 0 0 3.8157 8.8793 -2.4833 C 0 0 0 0 0 0 2.5410 9.2286 -2.9588 C 0 0 0 0 0 0 1.4039 8.7150 -2.4551 N 0 0 0 0 0 0 1.4964 7.8341 -1.4429 C 0 0 0 0 0 0 2.7234 7.4145 -0.9035 C 0 0 0 0 0 0 2.8497 -0.5185 -1.3190 C 0 0 0 0 0 0 1.6997 -2.5757 -2.9074 H 0 0 0 0 0 0 1.7503 -3.0716 -1.2176 H 0 0 0 0 0 0 0.2070 -2.7220 -1.9842 H 0 0 0 0 0 0 -0.4282 -0.3210 -2.5779 H 0 0 0 0 0 0 1.0655 -0.0779 -3.4490 H 0 0 0 0 0 0 0.3176 2.1192 -2.8027 H 0 0 0 0 0 0 -0.0361 1.6061 -1.1697 H 0 0 0 0 0 0 5.1245 1.1066 -0.5507 H 0 0 0 0 0 0 3.9600 5.5000 -1.3135 H 0 0 0 0 0 0 5.9745 8.3684 -0.8105 H 0 0 0 0 0 0 4.6955 9.3216 -2.9282 H 0 0 0 0 0 0 2.4321 9.9384 -3.7656 H 0 0 0 0 0 0 0.5654 7.4534 -1.0494 H 0 0 0 0 0 0 2.7337 6.7251 -0.0710 H 0 0 0 0 0 0 3.2671 -1.0005 -0.4341 H 0 0 0 0 0 0 3.4314 -0.8903 -2.1634 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 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 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03867426 > 2_R_22_4_1_3 > -10.1013 > 0.000118875 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03867426-2044 $$$$ ZINC03867453 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.1893 3.6173 -4.7233 C 0 0 0 0 0 0 2.2848 3.9144 -3.6861 C 0 0 0 0 0 0 2.1511 3.0181 -2.6117 C 0 0 0 0 0 0 2.9061 1.8078 -2.5372 C 0 0 0 0 0 0 3.8066 1.5390 -3.5957 C 0 0 0 0 0 0 3.9474 2.4321 -4.6756 C 0 0 0 0 0 0 5.2425 2.0082 -6.1635 Br 0 0 0 0 0 0 2.5131 1.1436 -1.3258 C 0 0 0 0 0 0 1.5892 1.9299 -0.6852 C 0 0 0 0 0 0 1.3654 3.0490 -1.4736 N 0 0 0 0 0 0 0.7346 3.7959 -1.2170 H 0 0 0 0 0 0 3.0694 -0.1336 -0.8434 C 0 0 0 0 0 0 2.3987 -1.0786 -0.2800 N 0 0 0 0 0 0 1.0446 -1.0053 -0.2450 N 0 0 0 0 0 0 0.2545 -1.8764 0.3978 C 0 0 0 0 0 0 0.6872 -2.8111 1.0710 O 0 0 0 0 0 0 -1.2060 -1.6058 0.2367 C 0 0 0 0 0 0 -2.1051 -1.8972 1.4215 C 0 0 0 0 0 0 -2.1393 -2.7997 0.2135 C 0 0 0 0 0 0 3.3081 4.2934 -5.5583 H 0 0 0 0 0 0 1.7050 4.8242 -3.7210 H 0 0 0 0 0 0 4.3959 0.6352 -3.5839 H 0 0 0 0 0 0 1.0960 1.7902 0.2688 H 0 0 0 0 0 0 4.1407 -0.2860 -0.9797 H 0 0 0 0 0 0 0.6429 -0.2518 -0.7815 H 0 0 0 0 0 0 -1.4807 -0.7597 -0.3904 H 0 0 0 0 0 0 -1.6499 -2.2951 2.3277 H 0 0 0 0 0 0 -2.9450 -1.2257 1.5847 H 0 0 0 0 0 0 -3.0014 -2.7422 -0.4474 H 0 0 0 0 0 0 -1.7063 -3.7935 0.3204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03867453 > 10.1679 > 0.000132455 > 1 > ZINC03867453-2045 $$$$ ZINC03867544 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.2511 3.7557 2.5498 C 0 0 0 0 0 0 -0.7118 3.2334 1.2113 C 0 0 0 0 0 0 -0.4512 1.7161 1.2642 C 0 0 0 0 0 0 0.0844 1.1871 -0.0758 C 0 0 0 0 0 0 -0.8690 1.5276 -1.2361 C 0 0 0 0 0 0 -1.1368 3.0442 -1.2920 C 0 0 0 0 0 0 -1.6668 3.5712 0.0510 C 0 0 0 0 0 0 -0.2988 1.0634 -2.4943 N 0 0 0 0 0 0 -1.0015 0.6681 -3.5614 C 0 0 0 0 0 0 -2.2287 0.6888 -3.6165 O 0 0 0 0 0 0 -0.1772 0.2726 -4.7512 C 0 0 0 0 0 0 1.0545 -0.4135 -4.5965 C 0 0 0 0 0 0 1.8111 -0.7887 -5.7264 C 0 0 0 0 0 0 1.3174 -0.4806 -7.0056 C 0 0 0 0 0 0 0.0733 0.1962 -7.1915 C 0 0 0 0 0 0 -0.6608 0.5597 -6.0476 C 0 0 0 0 0 0 -0.2021 0.3848 -8.5363 N 0 0 0 0 0 0 0.8557 -0.1727 -9.1163 C 0 0 0 0 0 0 1.7793 -0.6946 -8.2926 N 0 0 0 0 0 0 2.6262 -1.1498 -8.5905 H 0 0 0 0 0 0 -2.2068 3.2946 2.8017 H 0 0 0 0 0 0 -0.5563 3.5457 3.3636 H 0 0 0 0 0 0 -1.4018 4.8353 2.5189 H 0 0 0 0 0 0 0.2394 3.7343 1.0227 H 0 0 0 0 0 0 -1.3735 1.1911 1.5178 H 0 0 0 0 0 0 0.2609 1.4862 2.0578 H 0 0 0 0 0 0 0.2232 0.1070 -0.0109 H 0 0 0 0 0 0 1.0697 1.6170 -0.2617 H 0 0 0 0 0 0 -1.8161 1.0108 -1.0623 H 0 0 0 0 0 0 -0.2217 3.5769 -1.5541 H 0 0 0 0 0 0 -1.8590 3.2661 -2.0795 H 0 0 0 0 0 0 -1.8118 4.6503 -0.0139 H 0 0 0 0 0 0 -2.6510 3.1409 0.2433 H 0 0 0 0 0 0 0.7021 1.0727 -2.5977 H 0 0 0 0 0 0 1.4149 -0.6728 -3.6104 H 0 0 0 0 0 0 2.7467 -1.3135 -5.6088 H 0 0 0 0 0 0 -1.6101 1.0603 -6.1682 H 0 0 0 0 0 0 0.9591 -0.2008 -10.1928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 M END > ZINC03867544 > -15.0278 > 0.000109639 > 1 > ZINC03867544-2046 $$$$ ZINC03867544 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2926 3.7436 2.5608 C 0 0 0 0 0 0 -0.7344 3.2392 1.2232 C 0 0 0 0 0 0 -0.4314 1.7300 1.2750 C 0 0 0 0 0 0 0.1211 1.2171 -0.0642 C 0 0 0 0 0 0 -0.8404 1.5316 -1.2253 C 0 0 0 0 0 0 -1.1481 3.0409 -1.2814 C 0 0 0 0 0 0 -1.6952 3.5519 0.0608 C 0 0 0 0 0 0 -0.2560 1.0813 -2.4844 N 0 0 0 0 0 0 -0.9597 0.6665 -3.5458 C 0 0 0 0 0 0 -2.1862 0.6688 -3.5943 O 0 0 0 0 0 0 -0.1642 0.2727 -4.7592 C 0 0 0 0 0 0 1.0832 -0.3883 -4.6349 C 0 0 0 0 0 0 1.8275 -0.7927 -5.7672 C 0 0 0 0 0 0 1.2640 -0.5258 -7.0111 C 0 0 0 0 0 0 0.0156 0.1163 -7.1406 C 0 0 0 0 0 0 -0.7189 0.5238 -6.0353 C 0 0 0 0 0 0 0.7876 -0.3418 -9.2047 C 0 0 0 0 0 0 1.7100 -0.7911 -8.3048 N 0 0 0 0 0 0 2.5777 -1.2505 -8.5586 H 0 0 0 0 0 0 -2.2357 3.2558 2.8101 H 0 0 0 0 0 0 -0.5951 3.5524 3.3770 H 0 0 0 0 0 0 -1.4737 4.8187 2.5323 H 0 0 0 0 0 0 0.2028 3.7680 1.0402 H 0 0 0 0 0 0 -1.3389 1.1797 1.5289 H 0 0 0 0 0 0 0.2852 1.5205 2.0705 H 0 0 0 0 0 0 0.2899 0.1415 0.0040 H 0 0 0 0 0 0 1.0945 1.6753 -0.2450 H 0 0 0 0 0 0 -1.7739 0.9914 -1.0474 H 0 0 0 0 0 0 -0.2472 3.6000 -1.5379 H 0 0 0 0 0 0 -1.8756 3.2469 -2.0681 H 0 0 0 0 0 0 -1.8692 4.6270 -0.0016 H 0 0 0 0 0 0 -2.6681 3.0961 0.2523 H 0 0 0 0 0 0 0.7458 1.1284 -2.5639 H 0 0 0 0 0 0 1.4724 -0.6113 -3.6491 H 0 0 0 0 0 0 2.7766 -1.2984 -5.6505 H 0 0 0 0 0 0 -1.6879 1.0024 -6.1081 H 0 0 0 0 0 0 0.8608 -0.4134 -10.2851 H 0 0 0 0 0 0 -0.2456 0.2103 -8.5060 N 0 3 0 0 0 0 -1.0726 0.6177 -8.9292 H 0 0 0 0 0 0 1 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 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 2 0 0 0 18 19 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03867544 > 26.1196 > 0.000130355 > 1 > ZINC03867544-2047 $$$$ ZINC03867654 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.8408 4.5472 -0.3830 C 0 0 0 0 0 0 -0.8112 3.4794 -0.1966 C 0 0 0 0 0 0 0.5514 3.5743 -0.1976 C 0 0 0 0 0 0 1.0689 2.2727 0.0303 C 0 0 0 0 0 0 0.0229 1.4025 0.1942 C 0 0 0 0 0 0 -1.1464 2.1442 0.0218 N 0 0 0 0 0 0 -2.5070 1.6171 0.0820 C 0 0 0 0 0 0 -3.0841 1.6431 1.4625 C 0 0 0 0 0 0 -2.5815 1.9547 2.6966 C 0 0 0 0 0 0 -3.6464 1.7791 3.6230 C 0 0 0 0 0 0 -4.7220 1.3728 2.8857 C 0 0 0 0 0 0 -4.3954 1.2853 1.5671 O 0 0 0 0 0 0 0.0001 -0.0654 0.5022 C 0 0 0 0 0 0 2.5057 1.9790 0.0940 C 0 0 0 0 0 0 3.5260 2.8711 0.3263 C 0 0 0 0 0 0 5.0989 2.1224 0.3074 S 0 0 0 0 0 0 4.3073 0.5974 -0.0326 C 0 0 0 0 0 0 2.9852 0.6787 -0.1182 N 0 0 0 0 0 0 5.0105 -0.5741 -0.2007 N 0 0 0 0 0 0 -2.3739 4.4158 -1.3246 H 0 0 0 0 0 0 -2.5683 4.5371 0.4293 H 0 0 0 0 0 0 -1.3778 5.5340 -0.3988 H 0 0 0 0 0 0 1.1162 4.4815 -0.3526 H 0 0 0 0 0 0 -3.1414 2.1893 -0.5940 H 0 0 0 0 0 0 -2.5141 0.5992 -0.3067 H 0 0 0 0 0 0 -1.5670 2.2701 2.8974 H 0 0 0 0 0 0 -3.6273 1.9305 4.6926 H 0 0 0 0 0 0 -5.7435 1.1153 3.1269 H 0 0 0 0 0 0 0.8682 -0.3541 1.0941 H 0 0 0 0 0 0 -0.8768 -0.3484 1.0834 H 0 0 0 0 0 0 0.0120 -0.6525 -0.4158 H 0 0 0 0 0 0 3.4370 3.9282 0.5154 H 0 0 0 0 0 0 6.0011 -0.5238 -0.3787 H 0 0 0 0 0 0 4.5205 -1.3513 -0.6151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03867654 > -14.823 > 0.000116517 > 1 > ZINC03867654-2048 $$$$ ZINC03867760 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.4648 -7.5232 4.2831 C 0 0 0 0 0 0 4.4058 -6.3501 4.1007 C 0 0 0 0 0 0 4.2212 -5.4544 3.0307 C 0 0 0 0 0 0 5.1007 -4.3692 2.8641 C 0 0 0 0 0 0 6.1700 -4.1600 3.7652 C 0 0 0 0 0 0 6.3636 -5.0716 4.8354 C 0 0 0 0 0 0 5.4773 -6.1588 4.9952 C 0 0 0 0 0 0 7.5009 -4.9005 5.8317 C 0 0 0 0 0 0 7.0707 -3.0053 3.5629 C 0 0 0 0 0 0 6.6987 -1.7723 3.5039 N 0 0 0 0 0 0 5.3991 -1.4611 3.7475 N 0 0 0 0 0 0 4.8730 -0.2317 3.6536 C 0 0 0 0 0 0 5.5237 0.7768 3.3838 O 0 0 0 0 0 0 3.4101 -0.1427 3.9819 C 0 0 0 0 0 0 2.5174 -1.2037 3.6535 C 0 0 0 0 0 0 1.1385 -1.1114 3.9534 C 0 0 0 0 0 0 0.6805 0.0606 4.5739 C 0 0 0 0 0 0 1.5354 1.0979 4.8814 C 0 0 0 0 0 0 2.9075 1.0323 4.5943 C 0 0 0 0 0 0 0.8369 2.1046 5.4641 O 0 0 0 0 0 0 -0.4974 1.6693 5.5110 C 0 0 0 0 0 0 -0.5817 0.3825 4.9534 O 0 0 0 0 0 0 3.8660 -8.4078 3.7879 H 0 0 0 0 0 0 3.3305 -7.7527 5.3407 H 0 0 0 0 0 0 2.4831 -7.3084 3.8598 H 0 0 0 0 0 0 3.4110 -5.5995 2.3302 H 0 0 0 0 0 0 4.9575 -3.6960 2.0300 H 0 0 0 0 0 0 5.6185 -6.8540 5.8107 H 0 0 0 0 0 0 7.4483 -3.9223 6.3114 H 0 0 0 0 0 0 7.4622 -5.6562 6.6166 H 0 0 0 0 0 0 8.4655 -4.9898 5.3311 H 0 0 0 0 0 0 8.1352 -3.2200 3.4635 H 0 0 0 0 0 0 4.8087 -2.2290 4.0285 H 0 0 0 0 0 0 2.8784 -2.0930 3.1578 H 0 0 0 0 0 0 0.4539 -1.9101 3.7089 H 0 0 0 0 0 0 3.5618 1.8582 4.8358 H 0 0 0 0 0 0 -1.1252 2.3564 4.9425 H 0 0 0 0 0 0 -0.8372 1.6432 6.5470 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 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 21 38 1 0 0 0 M END > ZINC03867760 > 34.1078 > 6.8683e-05 > 1 > ZINC03867760-2049 $$$$ ZINC03867761 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.8803 -5.5872 2.3417 C 0 0 0 0 0 0 4.0845 -5.4001 3.2418 C 0 0 0 0 0 0 4.3139 -6.2855 4.3117 C 0 0 0 0 0 0 5.4368 -6.1124 5.1418 C 0 0 0 0 0 0 6.3374 -5.0481 4.9207 C 0 0 0 0 0 0 6.1036 -4.1431 3.8528 C 0 0 0 0 0 0 4.9816 -4.3384 3.0139 C 0 0 0 0 0 0 7.0139 -3.0069 3.5915 C 0 0 0 0 0 0 6.6577 -1.7701 3.5106 N 0 0 0 0 0 0 5.3711 -1.4342 3.7875 N 0 0 0 0 0 0 4.8485 -0.2075 3.6522 C 0 0 0 0 0 0 5.4967 0.7852 3.3242 O 0 0 0 0 0 0 3.3932 -0.0988 4.0076 C 0 0 0 0 0 0 2.4914 -1.1714 3.7481 C 0 0 0 0 0 0 1.1195 -1.0613 4.0729 C 0 0 0 0 0 0 0.6774 0.1397 4.6478 C 0 0 0 0 0 0 1.5407 1.1877 4.8884 C 0 0 0 0 0 0 2.9063 1.1049 4.5754 C 0 0 0 0 0 0 0.8569 2.2224 5.4385 O 0 0 0 0 0 0 -0.4769 1.7934 5.5347 C 0 0 0 0 0 0 -0.5758 0.4826 5.0389 O 0 0 0 0 0 0 7.5316 -4.8928 5.8509 C 0 0 0 0 0 0 2.0264 -5.0337 2.7334 H 0 0 0 0 0 0 3.0875 -5.2306 1.3321 H 0 0 0 0 0 0 2.6045 -6.6401 2.2739 H 0 0 0 0 0 0 3.6337 -7.1047 4.4985 H 0 0 0 0 0 0 5.6001 -6.8049 5.9552 H 0 0 0 0 0 0 4.8124 -3.6666 2.1833 H 0 0 0 0 0 0 8.0716 -3.2397 3.4650 H 0 0 0 0 0 0 4.7827 -2.1857 4.1137 H 0 0 0 0 0 0 2.8396 -2.0841 3.2870 H 0 0 0 0 0 0 0.4282 -1.8684 3.8810 H 0 0 0 0 0 0 3.5672 1.9391 4.7642 H 0 0 0 0 0 0 -1.1159 2.4555 4.9491 H 0 0 0 0 0 0 -0.7938 1.8159 6.5780 H 0 0 0 0 0 0 7.5265 -3.9096 6.3230 H 0 0 0 0 0 0 7.5201 -5.6406 6.6443 H 0 0 0 0 0 0 8.4649 -5.0078 5.2989 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 22 1 0 0 0 6 7 1 0 0 0 6 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 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03867761 > 35.1674 > 6.30311e-05 > 1 > ZINC03867761-2050 $$$$ ZINC03867897 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.4721 -5.3614 -0.4932 C 0 0 0 0 0 0 5.5196 -5.1810 -1.6936 C 0 0 0 0 0 0 4.7667 -6.5003 -1.9335 C 0 0 0 0 0 0 6.2834 -4.8016 -2.9795 C 0 0 0 0 0 0 4.4799 -4.2406 -1.4031 O 0 0 0 0 0 0 4.6847 -2.9243 -1.1205 C 0 0 0 0 0 0 5.7779 -2.3661 -1.0803 O 0 0 0 0 0 0 3.4806 -2.2779 -0.8839 N 0 0 0 0 0 0 2.2618 -2.8841 -0.8948 N 0 0 0 0 0 0 1.1864 -2.1858 -0.7493 C 0 0 0 0 0 0 1.0818 -0.7089 -0.7278 C 0 0 0 0 0 0 1.7780 0.0764 -1.6767 C 0 0 0 0 0 0 1.6628 1.4779 -1.6714 C 0 0 0 0 0 0 0.8431 2.1136 -0.7230 C 0 0 0 0 0 0 0.1286 1.3454 0.2146 C 0 0 0 0 0 0 0.2381 -0.0607 0.2119 C 0 0 0 0 0 0 -0.4770 -0.7763 1.1310 O 0 0 0 0 0 0 2.6698 2.5777 -3.0310 Br 0 0 0 0 0 0 5.9199 -5.6005 0.4159 H 0 0 0 0 0 0 7.1823 -6.1689 -0.6717 H 0 0 0 0 0 0 7.0554 -4.4621 -0.2958 H 0 0 0 0 0 0 4.0641 -6.4089 -2.7626 H 0 0 0 0 0 0 5.4516 -7.3153 -2.1686 H 0 0 0 0 0 0 4.1937 -6.7934 -1.0530 H 0 0 0 0 0 0 6.8609 -3.8855 -2.8564 H 0 0 0 0 0 0 6.9856 -5.5845 -3.2660 H 0 0 0 0 0 0 5.5990 -4.6485 -3.8142 H 0 0 0 0 0 0 3.5248 -1.2972 -0.6559 H 0 0 0 0 0 0 0.2523 -2.7342 -0.6217 H 0 0 0 0 0 0 2.3947 -0.3921 -2.4304 H 0 0 0 0 0 0 0.7586 3.1906 -0.7237 H 0 0 0 0 0 0 -0.5047 1.8486 0.9304 H 0 0 0 0 0 0 -0.9848 -0.2520 1.7316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC03867897 > 5.67537 > 7.91037e-05 > 1 > ZINC03867897-2051 $$$$ ZINC03868035 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2122 -2.7414 -0.1867 C 0 0 0 0 0 0 1.1637 -1.3662 -0.4730 C 0 0 0 0 0 0 2.0943 -0.5058 0.1465 C 0 0 0 0 0 0 3.0605 -1.0831 0.9933 C 0 0 0 0 0 0 3.1123 -2.4019 1.2684 N 0 0 0 0 0 0 2.2044 -3.2109 0.6906 C 0 0 0 0 0 0 2.1219 0.9451 -0.1096 C 0 0 0 0 0 0 1.1044 1.7330 -0.0533 N 0 0 0 0 0 0 -0.0748 1.2541 0.4146 N 0 0 0 0 0 0 -1.2350 1.9271 0.4035 C 0 0 0 0 0 0 -1.3457 3.0747 -0.0255 O 0 0 0 0 0 0 -2.4112 1.2339 0.9724 C 0 0 0 0 0 0 -3.6466 1.7295 1.3017 C 0 0 0 0 0 0 -4.5353 0.7393 1.8193 C 0 0 0 0 0 0 -3.9627 -0.5063 1.8652 C 0 0 0 0 0 0 -2.3204 -0.4883 1.2832 S 0 0 0 0 0 0 -4.6355 -1.7490 2.3474 C 0 0 0 0 0 0 -5.9165 -1.4294 3.1405 C 0 0 0 0 0 0 -6.7438 -0.3160 2.4649 C 0 0 0 0 0 0 -5.9403 0.9910 2.2900 C 0 0 0 0 0 0 0.5106 -3.4279 -0.6376 H 0 0 0 0 0 0 0.4210 -0.9811 -1.1577 H 0 0 0 0 0 0 3.8092 -0.4715 1.4763 H 0 0 0 0 0 0 2.2737 -4.2618 0.9300 H 0 0 0 0 0 0 3.0881 1.3835 -0.3630 H 0 0 0 0 0 0 -0.0456 0.3244 0.8032 H 0 0 0 0 0 0 -3.9273 2.7669 1.1886 H 0 0 0 0 0 0 -3.9519 -2.3376 2.9602 H 0 0 0 0 0 0 -4.8882 -2.3672 1.4853 H 0 0 0 0 0 0 -5.6399 -1.0936 4.1409 H 0 0 0 0 0 0 -6.5131 -2.3325 3.2736 H 0 0 0 0 0 0 -7.6598 -0.1210 3.0233 H 0 0 0 0 0 0 -7.0553 -0.6710 1.4816 H 0 0 0 0 0 0 -5.9057 1.5160 3.2452 H 0 0 0 0 0 0 -6.4631 1.6548 1.6004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03868035 > -10.9454 > 0.000104945 > 1 > ZINC03868035-2052 $$$$ ZINC03868036 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3439 8.1690 -6.5655 C 0 0 0 0 0 0 -2.1253 7.2319 -7.5943 C 0 0 0 0 0 0 -2.4039 5.8695 -7.3798 C 0 0 0 0 0 0 -2.9071 5.4421 -6.1357 C 0 0 0 0 0 0 -3.1246 6.3798 -5.1073 C 0 0 0 0 0 0 -2.8319 7.7489 -5.3102 C 0 0 0 0 0 0 -3.0537 8.7530 -4.2514 C 0 0 0 0 0 0 -2.6783 8.6535 -3.0218 N 0 0 0 0 0 0 -1.8979 7.6104 -2.6400 N 0 0 0 0 0 0 -1.5278 7.3504 -1.3770 C 0 0 0 0 0 0 -1.8454 8.0563 -0.4206 O 0 0 0 0 0 0 -0.6693 6.1643 -1.1663 C 0 0 0 0 0 0 0.0274 5.7734 -0.0519 C 0 0 0 0 0 0 0.7417 4.5501 -0.2295 C 0 0 0 0 0 0 0.5675 4.0186 -1.4819 C 0 0 0 0 0 0 -0.4683 5.0114 -2.4707 S 0 0 0 0 0 0 1.1752 2.7459 -1.9722 C 0 0 0 0 0 0 2.3210 2.2748 -1.0571 C 0 0 0 0 0 0 1.9629 2.4348 0.4350 C 0 0 0 0 0 0 1.6130 3.8928 0.8038 C 0 0 0 0 0 0 -2.1875 4.9749 -8.3841 O 0 0 0 0 0 0 -2.1242 9.2120 -6.7442 H 0 0 0 0 0 0 -1.7439 7.5590 -8.5510 H 0 0 0 0 0 0 -3.1358 4.4012 -5.9599 H 0 0 0 0 0 0 -3.5303 6.0450 -4.1626 H 0 0 0 0 0 0 -3.5774 9.6640 -4.5434 H 0 0 0 0 0 0 -1.5852 7.0004 -3.3798 H 0 0 0 0 0 0 0.0438 6.3326 0.8727 H 0 0 0 0 0 0 1.5366 2.8667 -2.9940 H 0 0 0 0 0 0 0.4008 1.9789 -2.0066 H 0 0 0 0 0 0 2.5868 1.2423 -1.2861 H 0 0 0 0 0 0 3.2091 2.8738 -1.2638 H 0 0 0 0 0 0 1.1006 1.8018 0.6490 H 0 0 0 0 0 0 2.7726 2.0718 1.0688 H 0 0 0 0 0 0 2.5364 4.4641 0.9043 H 0 0 0 0 0 0 1.1340 3.9199 1.7833 H 0 0 0 0 0 0 -2.4228 4.0855 -8.1695 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 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 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 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 21 37 1 0 0 0 M END > ZINC03868036 > 19.9493 > 8.42193e-05 > 1 > ZINC03868036-2053 $$$$ ZINC03868037 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.5760 3.7816 -1.3956 C 0 0 0 0 0 0 -3.7435 3.3196 -0.7610 C 0 0 0 0 0 0 -3.6924 2.1750 0.0566 C 0 0 0 0 0 0 -2.4773 1.4895 0.2511 C 0 0 0 0 0 0 -1.2951 1.9522 -0.3817 C 0 0 0 0 0 0 -1.3598 3.0971 -1.2100 C 0 0 0 0 0 0 -0.0121 1.2391 -0.2130 C 0 0 0 0 0 0 1.0974 1.7676 0.1762 N 0 0 0 0 0 0 1.1191 3.0700 0.5603 N 0 0 0 0 0 0 2.2208 3.7420 0.9271 C 0 0 0 0 0 0 3.3366 3.2272 0.9870 O 0 0 0 0 0 0 2.0399 5.1607 1.3048 C 0 0 0 0 0 0 2.9145 6.0247 1.9120 C 0 0 0 0 0 0 2.3770 7.3331 2.1052 C 0 0 0 0 0 0 1.0961 7.4491 1.6285 C 0 0 0 0 0 0 0.5206 5.9548 0.9413 S 0 0 0 0 0 0 0.2665 8.6897 1.6741 C 0 0 0 0 0 0 0.8532 9.7292 2.6475 C 0 0 0 0 0 0 2.3873 9.8305 2.5182 C 0 0 0 0 0 0 3.0901 8.4784 2.7676 C 0 0 0 0 0 0 -2.4814 0.3956 1.0719 O 0 0 0 0 0 0 -2.6150 4.6551 -2.0312 H 0 0 0 0 0 0 -4.6806 3.8387 -0.9032 H 0 0 0 0 0 0 -4.5908 1.8218 0.5423 H 0 0 0 0 0 0 -0.4722 3.4487 -1.7181 H 0 0 0 0 0 0 -0.0134 0.1706 -0.4313 H 0 0 0 0 0 0 0.2318 3.5502 0.5543 H 0 0 0 0 0 0 3.9127 5.7500 2.2215 H 0 0 0 0 0 0 -0.7597 8.4500 1.9548 H 0 0 0 0 0 0 0.2210 9.1173 0.6719 H 0 0 0 0 0 0 0.6129 9.4332 3.6696 H 0 0 0 0 0 0 0.3834 10.7006 2.4903 H 0 0 0 0 0 0 2.7837 10.5893 3.1937 H 0 0 0 0 0 0 2.6232 10.1678 1.5080 H 0 0 0 0 0 0 3.1343 8.2950 3.8417 H 0 0 0 0 0 0 4.1252 8.5337 2.4286 H 0 0 0 0 0 0 -1.6211 0.0668 1.2873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03868037 > 29.8574 > 0.000166794 > 1 > ZINC03868037-2054 $$$$ ZINC03868038 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3618 1.6981 -0.0793 C 0 0 0 0 0 0 -3.4749 2.5179 -0.3279 C 0 0 0 0 0 0 -3.4043 3.6527 -1.0475 N 0 0 0 0 0 0 -2.2125 4.0097 -1.5586 C 0 0 0 0 0 0 -1.0398 3.2628 -1.3595 C 0 0 0 0 0 0 -1.1087 2.0783 -0.5946 C 0 0 0 0 0 0 0.0734 1.2298 -0.3401 C 0 0 0 0 0 0 1.2566 1.6363 -0.0245 N 0 0 0 0 0 0 1.4872 2.9538 0.2144 N 0 0 0 0 0 0 2.6876 3.4803 0.4994 C 0 0 0 0 0 0 3.7107 2.8056 0.6053 O 0 0 0 0 0 0 2.7393 4.9420 0.7210 C 0 0 0 0 0 0 3.7596 5.7195 1.2056 C 0 0 0 0 0 0 3.4348 7.1084 1.2664 C 0 0 0 0 0 0 2.1667 7.3703 0.8141 C 0 0 0 0 0 0 1.3428 5.9191 0.3132 S 0 0 0 0 0 0 1.5366 8.7222 0.7437 C 0 0 0 0 0 0 2.3152 9.7553 1.5795 C 0 0 0 0 0 0 3.8399 9.6036 1.3991 C 0 0 0 0 0 0 4.3407 8.1930 1.7784 C 0 0 0 0 0 0 -2.4768 0.7987 0.5085 H 0 0 0 0 0 0 -4.4473 2.2557 0.0624 H 0 0 0 0 0 0 -2.1923 4.9161 -2.1455 H 0 0 0 0 0 0 -0.1161 3.5849 -1.8193 H 0 0 0 0 0 0 -0.0776 0.1525 -0.4166 H 0 0 0 0 0 0 0.6837 3.5627 0.1577 H 0 0 0 0 0 0 4.7173 5.3279 1.5175 H 0 0 0 0 0 0 0.4991 8.6754 1.0764 H 0 0 0 0 0 0 1.5127 9.0434 -0.2982 H 0 0 0 0 0 0 2.0773 9.6099 2.6342 H 0 0 0 0 0 0 1.9911 10.7656 1.3279 H 0 0 0 0 0 0 4.3752 10.3590 1.9753 H 0 0 0 0 0 0 4.0801 9.7917 0.3517 H 0 0 0 0 0 0 4.4031 8.1196 2.8647 H 0 0 0 0 0 0 5.3566 8.0513 1.4081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03868038 > -10.8711 > 0.000157532 > 1 > ZINC03868038-2055 $$$$ ZINC03868039 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8988 9.3027 0.8644 C 0 0 0 0 0 0 -0.5091 9.3520 1.0968 C 0 0 0 0 0 0 -1.0982 8.4330 0.2737 C 0 0 0 0 0 0 -0.0906 7.8549 -0.4732 N 0 0 0 0 0 0 -0.2514 7.1741 -1.2056 H 0 0 0 0 0 0 1.1356 8.3728 -0.1114 C 0 0 0 0 0 0 -2.4833 8.0608 0.0718 C 0 0 0 0 0 0 -2.9383 6.8582 -0.0197 N 0 0 0 0 0 0 -2.1113 5.8193 0.2642 N 0 0 0 0 0 0 -2.4041 4.5260 0.0630 C 0 0 0 0 0 0 -3.4691 4.1427 -0.4187 O 0 0 0 0 0 0 -1.3794 3.5398 0.4699 C 0 0 0 0 0 0 -1.4681 2.1753 0.5729 C 0 0 0 0 0 0 -0.2504 1.5576 0.9898 C 0 0 0 0 0 0 0.7571 2.4669 1.1886 C 0 0 0 0 0 0 0.2306 4.0986 0.8780 S 0 0 0 0 0 0 2.1480 2.1348 1.6184 C 0 0 0 0 0 0 2.2420 0.7036 2.1796 C 0 0 0 0 0 0 1.4375 -0.2986 1.3260 C 0 0 0 0 0 0 -0.0543 0.0849 1.2169 C 0 0 0 0 0 0 1.6574 9.8964 1.3553 H 0 0 0 0 0 0 -1.0307 9.9874 1.7988 H 0 0 0 0 0 0 2.0524 8.0452 -0.5829 H 0 0 0 0 0 0 -3.1865 8.8899 -0.0152 H 0 0 0 0 0 0 -1.2266 6.0716 0.6815 H 0 0 0 0 0 0 -2.3683 1.6146 0.3657 H 0 0 0 0 0 0 2.4973 2.8529 2.3612 H 0 0 0 0 0 0 2.8124 2.2312 0.7591 H 0 0 0 0 0 0 1.8391 0.6931 3.1934 H 0 0 0 0 0 0 3.2855 0.3978 2.2605 H 0 0 0 0 0 0 1.5365 -1.3103 1.7205 H 0 0 0 0 0 0 1.8694 -0.3179 0.3244 H 0 0 0 0 0 0 -0.5621 -0.2025 2.1382 H 0 0 0 0 0 0 -0.5254 -0.4925 0.4206 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03868039 > 22.5173 > 0.000176366 > 1 > ZINC03868039-2056 $$$$ ZINC03868067 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.4506 0.1162 -1.9462 C 0 0 0 0 0 0 -2.8851 -0.0017 -0.5230 C 0 0 1 0 0 0 -3.2665 -0.9281 -0.0900 H 0 0 0 0 0 0 -1.3431 -0.1200 -0.5348 C 0 0 0 0 0 0 -0.7666 -0.3133 0.8789 C 0 0 0 0 0 0 -1.4060 0.6123 1.8573 C 0 0 0 0 0 0 -2.5862 1.2804 1.6572 C 0 0 0 0 0 0 -2.9482 2.0922 2.7744 C 0 0 0 0 0 0 -2.0464 2.0340 3.8057 C 0 0 0 0 0 0 -0.7047 0.9788 3.4096 S 0 0 0 0 0 0 -2.0554 2.7305 5.1105 C 0 0 0 0 0 0 -2.8629 3.6346 5.3193 O 0 0 0 0 0 0 -1.1679 2.3116 6.0246 N 0 0 0 0 0 0 -1.0505 2.8109 7.2819 N 0 0 0 0 0 0 -0.0568 2.4353 8.0120 C 0 0 0 0 0 0 1.0809 1.6581 7.5653 C 0 0 0 0 0 0 1.7319 0.5901 8.1171 C 0 0 0 0 0 0 2.8049 0.2378 7.2434 C 0 0 0 0 0 0 2.8006 1.1132 6.1914 C 0 0 0 0 0 0 1.7515 1.9834 6.4026 N 0 0 0 0 0 0 1.5146 2.7759 5.8181 H 0 0 0 0 0 0 -3.3714 1.1593 0.3809 C 0 0 0 0 0 0 -3.1594 -0.7383 -2.5579 H 0 0 0 0 0 0 -4.5404 0.1534 -1.9340 H 0 0 0 0 0 0 -3.0926 1.0181 -2.4439 H 0 0 0 0 0 0 -0.9269 0.7932 -0.9628 H 0 0 0 0 0 0 -1.0184 -0.9370 -1.1803 H 0 0 0 0 0 0 -0.9360 -1.3405 1.2036 H 0 0 0 0 0 0 0.3138 -0.1660 0.8669 H 0 0 0 0 0 0 -3.8454 2.6944 2.7944 H 0 0 0 0 0 0 -0.5422 1.5507 5.8007 H 0 0 0 0 0 0 -0.0469 2.7241 9.0637 H 0 0 0 0 0 0 1.4628 0.1055 9.0451 H 0 0 0 0 0 0 3.5130 -0.5679 7.3795 H 0 0 0 0 0 0 3.4477 1.2017 5.3291 H 0 0 0 0 0 0 -3.2876 2.0989 -0.1665 H 0 0 0 0 0 0 -4.4329 1.0350 0.5988 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03868067 > 2_S_22_4_1_3 > 23.2765 > 0.000124998 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03868067-2057 $$$$ ZINC03868068 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9290 -2.2643 -0.7495 C 0 0 0 0 0 0 1.1024 -0.7508 -0.5537 C 0 0 2 0 0 0 0.5890 -0.4745 0.3689 H 0 0 0 0 0 0 0.4274 0.0481 -1.6930 C 0 0 0 0 0 0 0.5281 1.5679 -1.4728 C 0 0 0 0 0 0 1.8968 1.9636 -1.0336 C 0 0 0 0 0 0 2.8425 1.1086 -0.5299 C 0 0 0 0 0 0 4.0576 1.7784 -0.1930 C 0 0 0 0 0 0 4.0286 3.1243 -0.4535 C 0 0 0 0 0 0 2.4794 3.6036 -1.1174 S 0 0 0 0 0 0 5.0702 4.1521 -0.2373 C 0 0 0 0 0 0 6.0806 3.8769 0.4081 O 0 0 0 0 0 0 4.8542 5.3563 -0.7869 N 0 0 0 0 0 0 5.7096 6.4086 -0.7178 N 0 0 0 0 0 0 5.3203 7.5584 -1.1512 C 0 0 0 0 0 0 3.9714 7.9053 -1.5484 C 0 0 0 0 0 0 3.4838 8.5974 -2.6219 C 0 0 0 0 0 0 2.0628 8.6525 -2.4933 C 0 0 0 0 0 0 1.7168 8.0154 -1.3325 C 0 0 0 0 0 0 2.8895 7.5726 -0.7571 N 0 0 0 0 0 0 2.9681 7.1013 0.1360 H 0 0 0 0 0 0 2.5935 -0.3664 -0.3796 C 0 0 0 0 0 0 1.4078 -2.6048 -1.6683 H 0 0 0 0 0 0 1.3675 -2.8205 0.0797 H 0 0 0 0 0 0 -0.1255 -2.5362 -0.8045 H 0 0 0 0 0 0 -0.6185 -0.2395 -1.8062 H 0 0 0 0 0 0 0.9186 -0.2043 -2.6339 H 0 0 0 0 0 0 0.2543 2.0980 -2.3857 H 0 0 0 0 0 0 -0.1886 1.8733 -0.7098 H 0 0 0 0 0 0 4.9133 1.2653 0.2220 H 0 0 0 0 0 0 4.0126 5.5168 -1.3222 H 0 0 0 0 0 0 6.0553 8.3606 -1.2270 H 0 0 0 0 0 0 4.0812 9.0132 -3.4211 H 0 0 0 0 0 0 1.3684 9.1212 -3.1767 H 0 0 0 0 0 0 0.7559 7.8495 -0.8643 H 0 0 0 0 0 0 2.9517 -0.7149 0.5898 H 0 0 0 0 0 0 3.1891 -0.8948 -1.1250 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 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 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03868068 > 2_R_22_4_1_3 > 23.2845 > 0.000140603 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03868068-2058 $$$$ ZINC03868185 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.4549 4.8139 0.6959 C 0 0 0 0 0 0 7.1640 4.0535 -0.6148 C 0 0 0 0 0 0 8.0946 2.8321 -0.6980 C 0 0 0 0 0 0 7.3940 4.9413 -1.8556 C 0 0 0 0 0 0 5.8501 3.4843 -0.6120 O 0 0 0 0 0 0 4.6960 4.2043 -0.5471 C 0 0 0 0 0 0 4.6224 5.4285 -0.4862 O 0 0 0 0 0 0 3.5909 3.3662 -0.5633 N 0 0 0 0 0 0 3.6512 2.0076 -0.6311 N 0 0 0 0 0 0 2.5675 1.3140 -0.7102 C 0 0 0 0 0 0 1.1979 1.8403 -0.8670 C 0 0 0 0 0 0 0.8873 2.8502 -1.8088 C 0 0 0 0 0 0 -0.4344 3.3197 -1.9416 C 0 0 0 0 0 0 -1.4559 2.7756 -1.1420 C 0 0 0 0 0 0 -1.1574 1.7593 -0.2145 C 0 0 0 0 0 0 0.1627 1.2900 -0.0810 C 0 0 0 0 0 0 -2.6344 0.9787 0.9208 Br 0 0 0 0 0 0 -2.7360 3.2263 -1.2673 O 0 0 0 0 0 0 7.2618 4.1871 1.5669 H 0 0 0 0 0 0 8.4957 5.1344 0.7426 H 0 0 0 0 0 0 6.8414 5.7095 0.7936 H 0 0 0 0 0 0 7.9060 2.2526 -1.6024 H 0 0 0 0 0 0 9.1439 3.1283 -0.7081 H 0 0 0 0 0 0 7.9477 2.1650 0.1522 H 0 0 0 0 0 0 6.7787 5.8408 -1.8342 H 0 0 0 0 0 0 8.4322 5.2675 -1.9194 H 0 0 0 0 0 0 7.1585 4.4040 -2.7745 H 0 0 0 0 0 0 2.6836 3.8035 -0.5127 H 0 0 0 0 0 0 2.6665 0.2296 -0.6468 H 0 0 0 0 0 0 1.6579 3.2612 -2.4468 H 0 0 0 0 0 0 -0.6668 4.0921 -2.6611 H 0 0 0 0 0 0 0.3736 0.5098 0.6361 H 0 0 0 0 0 0 -3.3267 2.7805 -0.6743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03868185 > 2.58652 > 0.000145639 > 1 > ZINC03868185-2059 $$$$ ZINC03868186 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.4733 6.2944 -0.6989 C 0 0 0 0 0 0 0.1717 5.5173 0.5995 C 0 0 0 0 0 0 -1.3315 5.6252 0.9056 C 0 0 0 0 0 0 0.9662 6.0749 1.7990 C 0 0 0 0 0 0 0.3881 4.1115 0.4334 O 0 0 0 0 0 0 1.5918 3.5440 0.1439 C 0 0 0 0 0 0 2.6470 4.1525 -0.0080 O 0 0 0 0 0 0 1.4733 2.1651 0.0459 N 0 0 0 0 0 0 0.3010 1.4807 0.1738 N 0 0 0 0 0 0 0.2980 0.1948 0.0816 C 0 0 0 0 0 0 1.4962 -0.6698 -0.0410 C 0 0 0 0 0 0 1.6601 -1.5398 -1.1591 C 0 0 0 0 0 0 0.7197 -1.5978 -2.2217 C 0 0 0 0 0 0 0.9135 -2.4656 -3.3134 C 0 0 0 0 0 0 2.0501 -3.2906 -3.3663 C 0 0 0 0 0 0 2.9950 -3.2455 -2.3262 C 0 0 0 0 0 0 2.8067 -2.3780 -1.2302 C 0 0 0 0 0 0 3.7718 -2.3533 -0.2061 C 0 0 0 0 0 0 3.6071 -1.5009 0.8967 C 0 0 0 0 0 0 2.4801 -0.6665 0.9863 C 0 0 0 0 0 0 2.3732 0.1324 2.0919 O 0 0 0 0 0 0 -0.0704 5.8746 -1.5455 H 0 0 0 0 0 0 0.1858 7.3418 -0.6069 H 0 0 0 0 0 0 1.5341 6.2766 -0.9488 H 0 0 0 0 0 0 -1.5921 5.0699 1.8073 H 0 0 0 0 0 0 -1.6357 6.6613 1.0561 H 0 0 0 0 0 0 -1.9308 5.2202 0.0894 H 0 0 0 0 0 0 2.0418 6.0500 1.6239 H 0 0 0 0 0 0 0.7006 7.1130 1.9989 H 0 0 0 0 0 0 0.7678 5.5019 2.7050 H 0 0 0 0 0 0 2.3160 1.6478 -0.1626 H 0 0 0 0 0 0 -0.6685 -0.3099 0.0910 H 0 0 0 0 0 0 -0.1646 -0.9781 -2.2293 H 0 0 0 0 0 0 0.1882 -2.4959 -4.1140 H 0 0 0 0 0 0 2.1989 -3.9558 -4.2048 H 0 0 0 0 0 0 3.8674 -3.8813 -2.3760 H 0 0 0 0 0 0 4.6437 -2.9893 -0.2584 H 0 0 0 0 0 0 4.3490 -1.4893 1.6824 H 0 0 0 0 0 0 1.6318 0.7248 2.0627 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 39 1 0 0 0 M END > ZINC03868186 > 21.6721 > 5.37561e-05 > 1 > ZINC03868186-2060 $$$$ ZINC03868187 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7043 -1.0137 0.1309 C 0 0 0 0 0 0 2.4689 -0.1453 0.2595 C 0 0 0 0 0 0 2.5785 1.2518 0.4470 C 0 0 0 0 0 0 1.4217 2.0576 0.5664 C 0 0 0 0 0 0 0.1334 1.4831 0.5007 C 0 0 0 0 0 0 0.0383 0.0889 0.3134 C 0 0 0 0 0 0 1.1812 -0.7123 0.1948 C 0 0 0 0 0 0 0.8750 -2.0623 0.0154 N 0 0 0 0 0 0 -0.3904 -2.0778 0.0249 C 0 0 0 0 0 0 -1.1010 -0.8120 0.2023 C 0 0 0 0 0 0 -2.3820 -0.6632 0.2342 N 0 0 0 0 0 0 -2.9023 0.5800 0.4067 N 0 0 0 0 0 0 -4.2581 0.8656 0.4578 C 0 0 0 0 0 0 -4.7102 1.9967 0.6146 O 0 0 0 0 0 0 -4.9971 -0.2683 0.3115 O 0 0 0 0 0 0 -6.4279 -0.3136 0.3185 C 0 0 0 0 0 0 -7.0257 0.4868 -0.8573 C 0 0 0 0 0 0 -6.7496 -1.8042 0.1203 C 0 0 0 0 0 0 -7.0024 0.1450 1.6751 C 0 0 0 0 0 0 -1.1576 -3.2058 -0.1203 O 0 0 0 0 0 0 3.7022 -1.5290 -0.8299 H 0 0 0 0 0 0 4.6186 -0.4246 0.2020 H 0 0 0 0 0 0 3.7183 -1.7653 0.9206 H 0 0 0 0 0 0 3.5535 1.7150 0.5006 H 0 0 0 0 0 0 1.5267 3.1238 0.7094 H 0 0 0 0 0 0 -0.7368 2.1128 0.5937 H 0 0 0 0 0 0 -2.2690 1.3552 0.5056 H 0 0 0 0 0 0 -6.5921 0.1746 -1.8077 H 0 0 0 0 0 0 -8.1044 0.3444 -0.9226 H 0 0 0 0 0 0 -6.8514 1.5577 -0.7530 H 0 0 0 0 0 0 -6.3237 -2.4099 0.9211 H 0 0 0 0 0 0 -7.8249 -1.9836 0.1060 H 0 0 0 0 0 0 -6.3397 -2.1749 -0.8199 H 0 0 0 0 0 0 -6.8275 1.2056 1.8553 H 0 0 0 0 0 0 -8.0801 -0.0122 1.7198 H 0 0 0 0 0 0 -6.5524 -0.4069 2.5007 H 0 0 0 0 0 0 -0.5228 -3.8958 -0.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03868187 > 24.59 > 5.9382e-05 > 1 > ZINC03868187-2061 $$$$ ZINC03868222 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.7752 -4.3220 0.6397 C 0 0 0 0 0 0 -5.8828 -3.1110 0.4544 C 0 0 0 0 0 0 -6.4189 -1.8029 0.4738 C 0 0 0 0 0 0 -5.5804 -0.6759 0.3046 C 0 0 0 0 0 0 -4.1908 -0.8347 0.1100 C 0 0 0 0 0 0 -3.6699 -2.1450 0.0879 C 0 0 0 0 0 0 -4.4962 -3.2628 0.2601 C 0 0 0 0 0 0 -3.7891 -4.4655 0.2174 N 0 0 0 0 0 0 -2.5938 -4.0948 0.0278 C 0 0 0 0 0 0 -2.3189 -2.6622 -0.0837 C 0 0 0 0 0 0 -1.1617 -2.1258 -0.2805 N 0 0 0 0 0 0 -1.0635 -0.7771 -0.3879 N 0 0 0 0 0 0 0.0841 -0.1031 -0.5413 C 0 0 0 0 0 0 1.1875 -0.6473 -0.5425 O 0 0 0 0 0 0 -0.0707 1.3647 -0.6488 C 0 0 0 0 0 0 -1.1497 2.1490 -1.1536 C 0 0 0 0 0 0 -0.7705 3.4558 -1.0356 C 0 0 0 0 0 0 0.4753 3.5356 -0.4981 O 0 0 0 0 0 0 0.8998 2.2598 -0.2749 C 0 0 0 0 0 0 2.2697 2.1321 0.3067 C 0 0 0 0 0 0 -1.4190 4.7537 -1.3719 C 0 0 0 0 0 0 -1.5222 -4.9434 -0.0857 O 0 0 0 0 0 0 -6.4606 -4.8890 1.5163 H 0 0 0 0 0 0 -7.8185 -4.0359 0.7728 H 0 0 0 0 0 0 -6.7071 -4.9751 -0.2307 H 0 0 0 0 0 0 -7.4793 -1.6561 0.6221 H 0 0 0 0 0 0 -6.0099 0.3156 0.3274 H 0 0 0 0 0 0 -3.5666 0.0356 -0.0100 H 0 0 0 0 0 0 -1.9241 -0.2599 -0.3522 H 0 0 0 0 0 0 -2.0855 1.8015 -1.5645 H 0 0 0 0 0 0 2.9446 1.6548 -0.4039 H 0 0 0 0 0 0 2.6833 3.1073 0.5638 H 0 0 0 0 0 0 2.2509 1.5232 1.2105 H 0 0 0 0 0 0 -0.8136 5.3120 -2.0860 H 0 0 0 0 0 0 -2.4038 4.5978 -1.8119 H 0 0 0 0 0 0 -1.5389 5.3671 -0.4788 H 0 0 0 0 0 0 -1.9021 -5.8002 0.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 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 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 22 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 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 30 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03868222 > 31.5764 > 9.65137e-05 > 1 > ZINC03868222-2062 $$$$ ZINC03868321 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.0900 5.1044 -0.3646 C 0 0 0 0 0 0 5.8063 5.9037 -0.2749 C 0 0 0 0 0 0 5.8242 7.2143 0.2360 C 0 0 0 0 0 0 4.6338 7.9648 0.3265 C 0 0 0 0 0 0 3.4040 7.3943 -0.1019 C 0 0 0 0 0 0 3.3891 6.0693 -0.6133 C 0 0 0 0 0 0 4.5899 5.3345 -0.6939 C 0 0 0 0 0 0 2.1015 5.4143 -1.0941 C 0 0 0 0 0 0 2.1527 8.1834 -0.0512 C 0 0 0 0 0 0 1.8160 9.0574 -0.9364 N 0 0 0 0 0 0 2.6406 9.2413 -1.9998 N 0 0 0 0 0 0 2.4757 10.1677 -2.9535 C 0 0 0 0 0 0 1.5023 10.9171 -3.0252 O 0 0 0 0 0 0 3.5429 10.1853 -4.0098 C 0 0 0 0 0 0 4.8850 9.8506 -3.7050 C 0 0 0 0 0 0 5.8707 9.8844 -4.7111 C 0 0 0 0 0 0 5.5264 10.2621 -6.0226 C 0 0 0 0 0 0 4.1991 10.6140 -6.3282 C 0 0 0 0 0 0 3.2119 10.5793 -5.3247 C 0 0 0 0 0 0 3.8781 10.9890 -7.5983 O 0 0 0 0 0 0 4.7080 9.3775 0.8909 C 0 0 0 0 0 0 7.2394 4.5296 0.5497 H 0 0 0 0 0 0 7.0593 4.4107 -1.2053 H 0 0 0 0 0 0 7.9503 5.7600 -0.5026 H 0 0 0 0 0 0 6.7602 7.6442 0.5637 H 0 0 0 0 0 0 4.5809 4.3259 -1.0822 H 0 0 0 0 0 0 1.6589 5.9893 -1.9086 H 0 0 0 0 0 0 2.2785 4.4029 -1.4606 H 0 0 0 0 0 0 1.3767 5.3508 -0.2820 H 0 0 0 0 0 0 1.4792 8.0055 0.7876 H 0 0 0 0 0 0 3.4443 8.6323 -2.0383 H 0 0 0 0 0 0 5.1752 9.5749 -2.7010 H 0 0 0 0 0 0 6.8935 9.6267 -4.4781 H 0 0 0 0 0 0 6.2820 10.2907 -6.7944 H 0 0 0 0 0 0 2.1907 10.8527 -5.5510 H 0 0 0 0 0 0 2.9744 11.2473 -7.6947 H 0 0 0 0 0 0 5.7148 9.6213 1.2305 H 0 0 0 0 0 0 4.4253 10.1119 0.1360 H 0 0 0 0 0 0 4.0375 9.4863 1.7440 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 10 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 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 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 21 39 1 0 0 0 M END > ZINC03868321 > 17.5647 > 0.000147219 > 1 > ZINC03868321-2063 $$$$ ZINC03868322 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.2967 5.3096 0.3719 C 0 0 0 0 0 0 5.9394 5.9667 0.2277 C 0 0 0 0 0 0 4.8737 5.2665 -0.3686 C 0 0 0 0 0 0 3.6167 5.8835 -0.5035 C 0 0 0 0 0 0 3.4049 7.2024 -0.0399 C 0 0 0 0 0 0 4.4837 7.9123 0.5483 C 0 0 0 0 0 0 5.7424 7.2866 0.6791 C 0 0 0 0 0 0 4.3165 9.3361 1.0586 C 0 0 0 0 0 0 2.0691 7.8170 -0.1928 C 0 0 0 0 0 0 0.9680 7.3303 0.2690 N 0 0 0 0 0 0 1.0121 6.2220 1.0530 N 0 0 0 0 0 0 -0.0609 5.5806 1.5369 C 0 0 0 0 0 0 -1.2208 5.9560 1.3697 O 0 0 0 0 0 0 0.2456 4.3839 2.3906 C 0 0 0 0 0 0 1.3725 3.5654 2.1336 C 0 0 0 0 0 0 1.6328 2.4418 2.9427 C 0 0 0 0 0 0 0.7660 2.1220 4.0046 C 0 0 0 0 0 0 -0.3657 2.9194 4.2538 C 0 0 0 0 0 0 -0.6269 4.0438 3.4474 C 0 0 0 0 0 0 -1.2049 2.5950 5.2771 O 0 0 0 0 0 0 7.9284 5.5603 -0.4806 H 0 0 0 0 0 0 7.7966 5.6463 1.2806 H 0 0 0 0 0 0 7.2041 4.2243 0.4230 H 0 0 0 0 0 0 5.0172 4.2586 -0.7315 H 0 0 0 0 0 0 2.8098 5.3408 -0.9764 H 0 0 0 0 0 0 6.5664 7.8219 1.1295 H 0 0 0 0 0 0 3.5181 9.3880 1.7998 H 0 0 0 0 0 0 5.2292 9.7019 1.5296 H 0 0 0 0 0 0 4.0722 10.0111 0.2378 H 0 0 0 0 0 0 2.0189 8.7620 -0.7346 H 0 0 0 0 0 0 1.9337 5.8814 1.2811 H 0 0 0 0 0 0 2.0403 3.7815 1.3121 H 0 0 0 0 0 0 2.4935 1.8190 2.7471 H 0 0 0 0 0 0 0.9633 1.2591 4.6242 H 0 0 0 0 0 0 -1.4972 4.6587 3.6300 H 0 0 0 0 0 0 -1.9577 3.1628 5.3378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03868322 > 16.1385 > 0.000158714 > 1 > ZINC03868322-2064 $$$$ ZINC03868323 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5148 3.7452 -3.4032 C 0 0 0 0 0 0 0.6978 3.2412 -2.2309 C 0 0 0 0 0 0 -0.1503 4.1169 -1.5272 C 0 0 0 0 0 0 -0.9112 3.6416 -0.4434 C 0 0 0 0 0 0 -0.8269 2.2905 -0.0431 C 0 0 0 0 0 0 0.0377 1.4055 -0.7391 C 0 0 0 0 0 0 0.7840 1.8914 -1.8383 C 0 0 0 0 0 0 0.1622 -0.0150 -0.3450 C 0 0 0 0 0 0 1.2668 -0.6222 -0.0720 N 0 0 0 0 0 0 2.4252 0.0862 -0.0540 N 0 0 0 0 0 0 3.6385 -0.4279 0.1910 C 0 0 0 0 0 0 3.8545 -1.6241 0.3815 O 0 0 0 0 0 0 4.7685 0.5587 0.1244 C 0 0 0 0 0 0 4.5932 1.9063 0.5230 C 0 0 0 0 0 0 5.6705 2.8117 0.4568 C 0 0 0 0 0 0 6.9300 2.3765 0.0034 C 0 0 0 0 0 0 7.1165 1.0346 -0.3754 C 0 0 0 0 0 0 6.0408 0.1283 -0.3113 C 0 0 0 0 0 0 8.3424 0.6205 -0.8022 O 0 0 0 0 0 0 -1.6610 1.8245 1.1413 C 0 0 0 0 0 0 2.5204 4.0107 -3.0761 H 0 0 0 0 0 0 1.5959 2.9808 -4.1767 H 0 0 0 0 0 0 1.0561 4.6271 -3.8515 H 0 0 0 0 0 0 -0.2263 5.1554 -1.8176 H 0 0 0 0 0 0 -1.5615 4.3266 0.0816 H 0 0 0 0 0 0 1.4259 1.2179 -2.3900 H 0 0 0 0 0 0 -0.7622 -0.5882 -0.2682 H 0 0 0 0 0 0 2.3393 1.0720 -0.2498 H 0 0 0 0 0 0 3.6399 2.2565 0.8926 H 0 0 0 0 0 0 5.5355 3.8397 0.7603 H 0 0 0 0 0 0 7.7577 3.0694 -0.0450 H 0 0 0 0 0 0 6.1774 -0.9054 -0.5970 H 0 0 0 0 0 0 8.3825 -0.3062 -0.9823 H 0 0 0 0 0 0 -1.0243 1.3961 1.9163 H 0 0 0 0 0 0 -2.2162 2.6495 1.5884 H 0 0 0 0 0 0 -2.3826 1.0694 0.8282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03868323 > 17.2016 > 0.000123393 > 1 > ZINC03868323-2065 $$$$ ZINC03868328 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2805 4.3095 -6.1212 C 0 0 0 0 0 0 -2.6063 5.7576 -6.2509 C 0 0 0 0 0 0 -3.0280 6.5463 -7.2836 C 0 0 0 0 0 0 -3.1585 7.8609 -6.7538 C 0 0 0 0 0 0 -2.8083 7.7893 -5.4335 C 0 0 0 0 0 0 -2.4691 6.5015 -5.1207 O 0 0 0 0 0 0 -2.7620 8.8349 -4.4241 C 0 0 0 0 0 0 -2.4277 8.7321 -3.1818 N 0 0 0 0 0 0 -2.0633 7.5268 -2.6806 N 0 0 0 0 0 0 -1.6867 7.2970 -1.4145 C 0 0 0 0 0 0 -1.6521 8.1729 -0.5507 O 0 0 0 0 0 0 -1.3330 5.9026 -1.0672 C 0 0 0 0 0 0 -1.0793 5.3423 0.1584 C 0 0 0 0 0 0 -0.7587 3.9527 0.0919 C 0 0 0 0 0 0 -0.7728 3.4724 -1.1928 C 0 0 0 0 0 0 -1.1635 4.7175 -2.3474 S 0 0 0 0 0 0 -0.4866 2.0622 -1.5910 C 0 0 0 0 0 0 0.1960 1.2791 -0.4539 C 0 0 0 0 0 0 -0.4513 1.5784 0.9143 C 0 0 0 0 0 0 -0.4146 3.0813 1.2671 C 0 0 0 0 0 0 -1.2355 4.1723 -5.8426 H 0 0 0 0 0 0 -2.8983 3.8416 -5.3545 H 0 0 0 0 0 0 -2.4520 3.7841 -7.0608 H 0 0 0 0 0 0 -3.2192 6.2191 -8.2956 H 0 0 0 0 0 0 -3.4713 8.7532 -7.2765 H 0 0 0 0 0 0 -3.0494 9.8235 -4.7825 H 0 0 0 0 0 0 -2.0826 6.7626 -3.3438 H 0 0 0 0 0 0 -1.1119 5.8925 1.0878 H 0 0 0 0 0 0 0.1341 2.0397 -2.4874 H 0 0 0 0 0 0 -1.4264 1.5751 -1.8532 H 0 0 0 0 0 0 0.1785 0.2101 -0.6683 H 0 0 0 0 0 0 1.2474 1.5663 -0.4071 H 0 0 0 0 0 0 -1.4914 1.2515 0.8789 H 0 0 0 0 0 0 0.0250 0.9964 1.7038 H 0 0 0 0 0 0 0.5854 3.3385 1.6181 H 0 0 0 0 0 0 -1.0872 3.2800 2.1023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03868328 > 17.1045 > 7.00877e-05 > 1 > ZINC03868328-2066 $$$$ ZINC03868329 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.9043 2.0147 -1.9376 C 0 0 0 0 0 0 -0.9422 3.4048 -1.7136 C 0 0 0 0 0 0 -0.1629 3.9850 -0.6854 C 0 0 0 0 0 0 0.6736 3.1581 0.0936 C 0 0 0 0 0 0 0.7129 1.7687 -0.1304 C 0 0 0 0 0 0 -0.0793 1.1948 -1.1442 C 0 0 0 0 0 0 1.5218 0.9880 0.6407 O 0 0 0 0 0 0 -0.1760 5.4378 -0.4271 C 0 0 0 0 0 0 -1.2242 6.1826 -0.3287 N 0 0 0 0 0 0 -2.4565 5.6133 -0.3302 N 0 0 0 0 0 0 -3.6148 6.2902 -0.3292 C 0 0 0 0 0 0 -3.6801 7.5185 -0.3021 O 0 0 0 0 0 0 -4.8556 5.4849 -0.3276 C 0 0 0 0 0 0 -6.1520 5.8730 -0.1062 C 0 0 0 0 0 0 -7.0893 4.8004 -0.2014 C 0 0 0 0 0 0 -6.4892 3.6056 -0.5076 C 0 0 0 0 0 0 -4.7627 3.7702 -0.6765 S 0 0 0 0 0 0 -7.1980 2.3034 -0.6841 C 0 0 0 0 0 0 -8.6305 2.3561 -0.1208 C 0 0 0 0 0 0 -9.3396 3.6768 -0.4861 C 0 0 0 0 0 0 -8.5714 4.9173 0.0193 C 0 0 0 0 0 0 -1.5030 1.5784 -2.7242 H 0 0 0 0 0 0 -1.5629 4.0272 -2.3439 H 0 0 0 0 0 0 1.2848 3.5856 0.8760 H 0 0 0 0 0 0 -0.0573 0.1302 -1.3272 H 0 0 0 0 0 0 1.4978 0.0692 0.4217 H 0 0 0 0 0 0 0.7941 5.9199 -0.3009 H 0 0 0 0 0 0 -2.4753 4.6049 -0.3319 H 0 0 0 0 0 0 -6.4440 6.8879 0.1231 H 0 0 0 0 0 0 -6.6370 1.4984 -0.2083 H 0 0 0 0 0 0 -7.2358 2.0671 -1.7481 H 0 0 0 0 0 0 -8.5871 2.2784 0.9665 H 0 0 0 0 0 0 -9.2044 1.4963 -0.4678 H 0 0 0 0 0 0 -10.3608 3.6869 -0.1038 H 0 0 0 0 0 0 -9.4198 3.7321 -1.5726 H 0 0 0 0 0 0 -8.7623 5.0420 1.0857 H 0 0 0 0 0 0 -8.9618 5.8139 -0.4635 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 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 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 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03868329 > 21.8284 > 9.33808e-05 > 1 > ZINC03868329-2067 $$$$ ZINC03868350 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.9470 -0.9024 -1.4975 C 0 0 0 0 0 0 -3.2660 -0.8453 -0.1219 C 0 0 1 0 0 0 -3.5351 -1.7538 0.4196 H 0 0 0 0 0 0 -1.7250 -0.8475 -0.2529 C 0 0 0 0 0 0 -1.0276 -0.8653 1.1188 C 0 0 0 0 0 0 -1.6642 0.0960 2.0642 C 0 0 0 0 0 0 -2.9073 0.6518 1.9069 C 0 0 0 0 0 0 -3.2481 1.5345 2.9761 C 0 0 0 0 0 0 -2.2681 1.6400 3.9293 C 0 0 0 0 0 0 -0.8778 0.6579 3.5138 S 0 0 0 0 0 0 -2.2338 2.4518 5.1651 C 0 0 0 0 0 0 -3.0859 3.3184 5.3556 O 0 0 0 0 0 0 -1.2628 2.1680 6.0458 N 0 0 0 0 0 0 -1.0832 2.7989 7.2327 N 0 0 0 0 0 0 -0.0364 2.5288 7.9331 C 0 0 0 0 0 0 1.0948 1.6938 7.4920 C 0 0 0 0 0 0 1.7488 1.8960 6.2585 C 0 0 0 0 0 0 2.8302 1.0656 5.9169 C 0 0 0 0 0 0 3.2345 0.0782 6.8311 C 0 0 0 0 0 0 2.6329 -0.1074 8.0212 N 0 0 0 0 0 0 1.5943 0.6893 8.3437 C 0 0 0 0 0 0 -3.7757 0.3543 0.7162 C 0 0 0 0 0 0 -3.6340 -1.7853 -2.0557 H 0 0 0 0 0 0 -5.0320 -0.9465 -1.3972 H 0 0 0 0 0 0 -3.7040 -0.0260 -2.0993 H 0 0 0 0 0 0 -1.4199 0.0512 -0.7912 H 0 0 0 0 0 0 -1.3844 -1.6937 -0.8508 H 0 0 0 0 0 0 -1.0860 -1.8679 1.5437 H 0 0 0 0 0 0 0.0328 -0.6385 1.0033 H 0 0 0 0 0 0 -4.1874 2.0672 3.0189 H 0 0 0 0 0 0 -0.6091 1.4285 5.8408 H 0 0 0 0 0 0 0.0208 2.9464 8.9393 H 0 0 0 0 0 0 1.4282 2.6746 5.5806 H 0 0 0 0 0 0 3.3493 1.1876 4.9774 H 0 0 0 0 0 0 4.0641 -0.5749 6.6033 H 0 0 0 0 0 0 1.1433 0.5075 9.3087 H 0 0 0 0 0 0 -3.8120 1.2429 0.0849 H 0 0 0 0 0 0 -4.8033 0.1711 1.0323 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 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 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03868350 > 2_S_22_4_1_3 > -10.1843 > 7.99138e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03868350-2068 $$$$ ZINC03868351 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2317 -2.3935 -1.9295 C 0 0 0 0 0 0 1.3526 -0.9167 -1.5248 C 0 0 2 0 0 0 0.8389 -0.7912 -0.5701 H 0 0 0 0 0 0 0.6378 0.0078 -2.5378 C 0 0 0 0 0 0 0.6861 1.4847 -2.1076 C 0 0 0 0 0 0 2.0441 1.8656 -1.6244 C 0 0 0 0 0 0 3.0249 0.9842 -1.2499 C 0 0 0 0 0 0 4.2183 1.6448 -0.8280 C 0 0 0 0 0 0 4.1385 3.0118 -0.8980 C 0 0 0 0 0 0 2.5660 3.5216 -1.4792 S 0 0 0 0 0 0 5.1443 4.0373 -0.5449 C 0 0 0 0 0 0 6.1629 3.7152 0.0650 O 0 0 0 0 0 0 4.8921 5.2923 -0.9454 N 0 0 0 0 0 0 5.7028 6.3560 -0.7211 N 0 0 0 0 0 0 5.2914 7.5346 -1.0388 C 0 0 0 0 0 0 3.9306 7.8710 -1.4932 C 0 0 0 0 0 0 2.7760 7.4576 -0.7959 C 0 0 0 0 0 0 1.5133 7.8323 -1.2867 C 0 0 0 0 0 0 1.4505 8.6268 -2.4438 C 0 0 0 0 0 0 2.5466 9.0469 -3.1032 N 0 0 0 0 0 0 3.7557 8.6830 -2.6307 C 0 0 0 0 0 0 2.8305 -0.5055 -1.3060 C 0 0 0 0 0 0 1.7132 -2.5845 -2.8893 H 0 0 0 0 0 0 1.6982 -3.0434 -1.1884 H 0 0 0 0 0 0 0.1871 -2.6939 -2.0168 H 0 0 0 0 0 0 -0.3982 -0.2997 -2.6849 H 0 0 0 0 0 0 1.1282 -0.0925 -3.5072 H 0 0 0 0 0 0 0.3839 2.1265 -2.9359 H 0 0 0 0 0 0 -0.0332 1.6536 -1.3056 H 0 0 0 0 0 0 5.0958 1.1108 -0.4924 H 0 0 0 0 0 0 4.0492 5.4869 -1.4630 H 0 0 0 0 0 0 6.0069 8.3554 -0.9726 H 0 0 0 0 0 0 2.8532 6.8607 0.1021 H 0 0 0 0 0 0 0.6082 7.5273 -0.7820 H 0 0 0 0 0 0 0.4974 8.9366 -2.8466 H 0 0 0 0 0 0 4.6076 9.0444 -3.1889 H 0 0 0 0 0 0 3.2106 -0.9723 -0.3965 H 0 0 0 0 0 0 3.4373 -0.9025 -2.1208 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 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 31 1 0 0 0 14 15 2 0 0 0 15 16 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 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03868351 > 2_R_22_4_1_3 > -10.1759 > 8.85194e-05 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03868351-2069 $$$$ ZINC03868413 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.1674 2.5091 1.8153 C 0 0 0 0 0 0 -3.4331 3.7189 2.2966 C 0 0 0 0 0 0 -3.5078 4.3581 3.5010 C 0 0 0 0 0 0 -2.6080 5.4542 3.4572 C 0 0 0 0 0 0 -1.9725 5.4586 2.2428 C 0 0 0 0 0 0 -2.5039 4.3961 1.5084 N 0 0 0 0 0 0 -2.1526 4.0367 0.1366 C 0 0 0 0 0 0 -1.2370 2.8541 0.0487 C 0 0 0 0 0 0 -1.4193 1.7117 -0.6896 C 0 0 0 0 0 0 -0.3521 0.7762 -0.5522 C 0 0 0 0 0 0 0.6344 1.2186 0.2888 C 0 0 0 0 0 0 0.2700 2.7963 0.9302 S 0 0 0 0 0 0 -0.9077 6.3616 1.6942 C 0 0 0 0 0 0 -2.4208 6.3812 4.5795 C 0 0 0 0 0 0 -2.7024 6.1456 5.9047 C 0 0 0 0 0 0 -2.3571 7.5144 6.9252 S 0 0 0 0 0 0 -1.8422 8.3814 5.4931 C 0 0 0 0 0 0 -1.9315 7.6785 4.3705 N 0 0 0 0 0 0 -1.3838 9.6786 5.5453 N 0 0 0 0 0 0 -3.4732 1.7097 1.5556 H 0 0 0 0 0 0 -4.8345 2.1279 2.5884 H 0 0 0 0 0 0 -4.7732 2.7391 0.9391 H 0 0 0 0 0 0 -4.1482 4.0743 4.3226 H 0 0 0 0 0 0 -1.7057 4.8919 -0.3679 H 0 0 0 0 0 0 -3.0750 3.8366 -0.4083 H 0 0 0 0 0 0 -2.2762 1.5148 -1.3174 H 0 0 0 0 0 0 -0.3468 -0.1738 -1.0674 H 0 0 0 0 0 0 1.5495 0.7203 0.5755 H 0 0 0 0 0 0 -1.3496 7.1751 1.1194 H 0 0 0 0 0 0 -0.3148 6.8017 2.4949 H 0 0 0 0 0 0 -0.2072 5.8251 1.0560 H 0 0 0 0 0 0 -3.0905 5.2376 6.3358 H 0 0 0 0 0 0 -1.1259 10.0789 6.4334 H 0 0 0 0 0 0 -0.9305 10.0542 4.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03868413 > -15.7645 > 0.000117626 > 1 > ZINC03868413-2070 $$$$ ZINC03868452 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9372 0.2657 -0.2874 C 0 0 0 0 0 0 0.0020 1.4535 -0.0519 C 0 0 0 0 0 0 -0.4309 2.2959 1.1340 C 0 0 0 0 0 0 -1.3309 3.3637 0.9476 C 0 0 0 0 0 0 -1.7327 4.1465 2.0466 C 0 0 0 0 0 0 -1.2399 3.8690 3.3380 C 0 0 0 0 0 0 -0.3372 2.8018 3.5625 C 0 0 0 0 0 0 0.0521 2.0243 2.4297 C 0 0 0 0 0 0 0.9147 1.0557 2.9135 N 0 0 0 0 0 0 1.3450 0.3335 2.3546 H 0 0 0 0 0 0 1.0857 1.1786 4.2839 C 0 0 0 0 0 0 0.3460 2.2563 4.7028 C 0 0 0 0 0 0 0.2034 2.7554 6.0836 C 0 0 0 0 0 0 1.1351 2.8036 6.9728 N 0 0 0 0 0 0 2.4135 2.5180 6.6111 N 0 0 0 0 0 0 3.4800 2.4063 7.4899 C 0 0 0 0 0 0 4.6301 2.1360 7.1534 O 0 0 0 0 0 0 3.0902 2.6233 8.7583 O 0 0 0 0 0 0 4.0513 2.5532 9.7955 C 0 0 0 0 0 0 -1.9551 0.6037 -0.4843 H 0 0 0 0 0 0 -0.6120 -0.3257 -1.1435 H 0 0 0 0 0 0 -0.9677 -0.3923 0.5815 H 0 0 0 0 0 0 1.0218 1.1004 0.1041 H 0 0 0 0 0 0 0.0346 2.0813 -0.9434 H 0 0 0 0 0 0 -1.7166 3.5856 -0.0378 H 0 0 0 0 0 0 -2.4222 4.9659 1.8969 H 0 0 0 0 0 0 -1.5542 4.4820 4.1690 H 0 0 0 0 0 0 1.7000 0.4870 4.8468 H 0 0 0 0 0 0 -0.7844 3.1175 6.3705 H 0 0 0 0 0 0 2.6006 2.3881 5.6280 H 0 0 0 0 0 0 3.5772 2.7539 10.7559 H 0 0 0 0 0 0 4.5044 1.5619 9.8375 H 0 0 0 0 0 0 4.8406 3.2903 9.6425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03868452 > 3.94221 > 7.15257e-05 > 1 > ZINC03868452-2071 $$$$ ZINC03868474 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.3477 3.0844 4.8341 C 0 0 0 0 0 0 3.9641 2.4794 4.7199 C 0 0 0 0 0 0 3.3395 2.3043 3.5379 C 0 0 0 0 0 0 1.9757 1.7079 3.4867 C 0 0 0 0 0 0 1.3264 1.5172 2.3978 N 0 0 0 0 0 0 1.8814 1.8169 1.1491 C 0 0 0 0 0 0 2.7998 0.9411 0.5304 C 0 0 0 0 0 0 3.3493 1.2640 -0.7265 C 0 0 0 0 0 0 2.9765 2.4588 -1.3742 C 0 0 0 0 0 0 2.0475 3.3275 -0.7688 C 0 0 0 0 0 0 1.4992 3.0005 0.4847 C 0 0 0 0 0 0 0.5887 3.8176 1.0791 O 0 0 0 0 0 0 1.3819 1.3437 4.8060 C 0 0 0 0 0 0 0.0928 0.7737 4.9135 C 0 0 0 0 0 0 -0.4571 0.4349 6.1651 C 0 0 0 0 0 0 0.3039 0.6721 7.3355 C 0 0 0 0 0 0 1.5897 1.2373 7.2459 C 0 0 0 0 0 0 2.1316 1.5735 5.9904 C 0 0 0 0 0 0 3.3670 2.1154 5.9194 N 0 0 0 0 0 0 3.8690 2.2677 6.7827 H 0 0 0 0 0 0 -1.7203 -0.1138 6.1606 O 0 0 0 0 0 0 -2.3055 -0.4662 7.4056 C 0 0 0 0 0 0 5.3540 4.0909 4.4136 H 0 0 0 0 0 0 5.6849 3.1491 5.8690 H 0 0 0 0 0 0 6.0691 2.4821 4.2807 H 0 0 0 0 0 0 3.8068 2.5981 2.6097 H 0 0 0 0 0 0 3.0858 0.0220 1.0207 H 0 0 0 0 0 0 4.0548 0.5930 -1.1946 H 0 0 0 0 0 0 3.3957 2.7065 -2.3385 H 0 0 0 0 0 0 1.7501 4.2393 -1.2654 H 0 0 0 0 0 0 0.2801 3.3662 1.8536 H 0 0 0 0 0 0 -0.4905 0.5886 4.0230 H 0 0 0 0 0 0 -0.0759 0.4288 8.3157 H 0 0 0 0 0 0 2.1538 1.4097 8.1504 H 0 0 0 0 0 0 -1.7162 -1.2244 7.9229 H 0 0 0 0 0 0 -2.4233 0.4048 8.0517 H 0 0 0 0 0 0 -3.2975 -0.8829 7.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03868474 > 5.38528 > 9.52842e-05 > 1 > ZINC03868474-2072 $$$$ ZINC03868495 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.1171 4.0743 9.9416 C 0 0 0 0 0 0 3.1122 3.6996 8.8706 C 0 0 0 0 0 0 1.7326 3.9536 9.0470 C 0 0 0 0 0 0 0.7996 3.6056 8.0420 C 0 0 0 0 0 0 1.2271 2.9946 6.8427 C 0 0 0 0 0 0 2.6051 2.7425 6.6817 C 0 0 0 0 0 0 3.5322 3.0902 7.6724 C 0 0 0 0 0 0 4.8434 2.7686 7.3180 N 0 0 0 0 0 0 4.7170 2.2510 6.1699 C 0 0 0 0 0 0 3.3742 2.1445 5.5987 C 0 0 0 0 0 0 3.0784 1.6409 4.4479 N 0 0 0 0 0 0 1.7799 1.5861 4.0589 N 0 0 0 0 0 0 1.3562 1.1340 2.8710 C 0 0 0 0 0 0 2.1219 0.7710 1.9791 O 0 0 0 0 0 0 -0.1123 1.1605 2.6854 C 0 0 0 0 0 0 -1.1701 1.0459 3.6359 C 0 0 0 0 0 0 -2.3342 1.1181 2.9261 C 0 0 0 0 0 0 -2.0764 1.2608 1.6000 O 0 0 0 0 0 0 -0.7201 1.2760 1.4597 C 0 0 0 0 0 0 -0.2227 1.4129 0.0577 C 0 0 0 0 0 0 5.7545 1.7731 5.4107 O 0 0 0 0 0 0 4.8440 4.7822 9.5427 H 0 0 0 0 0 0 3.6329 4.5302 10.8052 H 0 0 0 0 0 0 4.6547 3.1876 10.2785 H 0 0 0 0 0 0 1.3816 4.4211 9.9560 H 0 0 0 0 0 0 -0.2500 3.8128 8.1950 H 0 0 0 0 0 0 0.5030 2.7429 6.0853 H 0 0 0 0 0 0 1.0985 1.9078 4.7233 H 0 0 0 0 0 0 -1.0928 0.9146 4.7046 H 0 0 0 0 0 0 -3.3820 1.0776 3.1885 H 0 0 0 0 0 0 0.2965 0.5066 -0.2548 H 0 0 0 0 0 0 0.4774 2.2442 -0.0250 H 0 0 0 0 0 0 -1.0426 1.5902 -0.6382 H 0 0 0 0 0 0 6.5156 1.9343 5.9430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03868495 > 36.3639 > 9.76189e-05 > 1 > ZINC03868495-2073 $$$$ ZINC03868497 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3746 -0.7086 0.3746 C 0 0 0 0 0 0 -0.3327 0.4143 0.4194 C 0 0 0 0 0 0 -0.6935 1.4863 1.4313 C 0 0 0 0 0 0 -1.4897 2.5817 1.0422 C 0 0 0 0 0 0 -1.8255 3.5770 1.9797 C 0 0 0 0 0 0 -1.3702 3.4857 3.3108 C 0 0 0 0 0 0 -0.5718 2.3975 3.7370 C 0 0 0 0 0 0 -0.2470 1.4027 2.7652 C 0 0 0 0 0 0 0.5201 0.4602 3.4288 N 0 0 0 0 0 0 0.8763 -0.3891 3.0150 H 0 0 0 0 0 0 0.6918 0.8046 4.7608 C 0 0 0 0 0 0 0.0505 1.9998 4.9691 C 0 0 0 0 0 0 -0.0485 2.7390 6.2412 C 0 0 0 0 0 0 0.9103 2.9077 7.0856 N 0 0 0 0 0 0 2.1629 2.5152 6.7444 N 0 0 0 0 0 0 3.2277 2.5372 7.5561 C 0 0 0 0 0 0 3.1616 2.8673 8.7398 O 0 0 0 0 0 0 4.4878 2.0656 6.9374 C 0 0 0 0 0 0 4.9063 2.0653 5.5736 C 0 0 0 0 0 0 6.1630 1.5319 5.5568 C 0 0 0 0 0 0 6.5596 1.2060 6.8145 O 0 0 0 0 0 0 5.5373 1.5427 7.6520 C 0 0 0 0 0 0 5.7822 1.2740 9.1010 C 0 0 0 0 0 0 -2.3566 -0.3215 0.1006 H 0 0 0 0 0 0 -1.1003 -1.4672 -0.3587 H 0 0 0 0 0 0 -1.4694 -1.1990 1.3438 H 0 0 0 0 0 0 0.6501 0.0051 0.6556 H 0 0 0 0 0 0 -0.2389 0.8707 -0.5670 H 0 0 0 0 0 0 -1.8469 2.6619 0.0248 H 0 0 0 0 0 0 -2.4359 4.4159 1.6748 H 0 0 0 0 0 0 -1.6332 4.2594 4.0164 H 0 0 0 0 0 0 1.2336 0.1712 5.4521 H 0 0 0 0 0 0 -1.0170 3.1806 6.4788 H 0 0 0 0 0 0 2.2739 2.2055 5.7916 H 0 0 0 0 0 0 4.3612 2.4200 4.7114 H 0 0 0 0 0 0 6.8861 1.3294 4.7795 H 0 0 0 0 0 0 4.9809 0.6673 9.5227 H 0 0 0 0 0 0 6.7232 0.7451 9.2526 H 0 0 0 0 0 0 5.8247 2.2078 9.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 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 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 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 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 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03868497 > 17.3431 > 0.000129755 > 1 > ZINC03868497-2074 $$$$ ZINC03868498 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1273 -4.1137 0.0322 C 0 0 0 0 0 0 -2.0692 -2.9300 -0.0545 C 0 0 0 0 0 0 -3.4688 -3.1464 -0.0825 C 0 0 0 0 0 0 -4.3695 -2.0591 -0.1539 C 0 0 0 0 0 0 -3.8417 -0.7547 -0.1981 C 0 0 0 0 0 0 -2.4582 -0.5415 -0.1736 C 0 0 0 0 0 0 -1.5488 -1.6164 -0.0974 C 0 0 0 0 0 0 -2.2692 0.9017 -0.2307 C 0 0 0 0 0 0 -1.2400 1.6804 -0.2434 N 0 0 0 0 0 0 0.0025 1.1371 -0.2207 N 0 0 0 0 0 0 1.1442 1.8367 -0.1824 C 0 0 0 0 0 0 1.1776 3.0640 -0.1046 O 0 0 0 0 0 0 2.3747 1.0134 -0.1795 C 0 0 0 0 0 0 2.6294 -0.2762 -0.7341 C 0 0 0 0 0 0 3.9361 -0.5614 -0.4596 C 0 0 0 0 0 0 4.5156 0.4627 0.2191 O 0 0 0 0 0 0 3.5607 1.4232 0.3778 C 0 0 0 0 0 0 4.0043 2.6549 1.0973 C 0 0 0 0 0 0 -3.6686 1.3257 -0.2782 C 0 0 0 0 0 0 -4.5682 0.4356 -0.2630 N 0 0 0 0 0 0 -3.9069 2.6750 -0.3396 O 0 0 0 0 0 0 -5.8674 -2.2884 -0.1799 C 0 0 0 0 0 0 -0.9532 -4.3806 1.0750 H 0 0 0 0 0 0 -1.5464 -4.9818 -0.4778 H 0 0 0 0 0 0 -0.1660 -3.8867 -0.4296 H 0 0 0 0 0 0 -3.8540 -4.1556 -0.0450 H 0 0 0 0 0 0 -0.4832 -1.4598 -0.0651 H 0 0 0 0 0 0 0.0523 0.1337 -0.2392 H 0 0 0 0 0 0 1.9475 -0.9130 -1.2773 H 0 0 0 0 0 0 4.5863 -1.3987 -0.6703 H 0 0 0 0 0 0 3.3430 2.8723 1.9360 H 0 0 0 0 0 0 5.0172 2.5448 1.4844 H 0 0 0 0 0 0 3.9893 3.5157 0.4285 H 0 0 0 0 0 0 -4.8474 2.7362 -0.3593 H 0 0 0 0 0 0 -6.3362 -1.8005 0.6750 H 0 0 0 0 0 0 -6.2956 -1.8670 -1.0897 H 0 0 0 0 0 0 -6.1122 -3.3499 -0.1457 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 20 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 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 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 30 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 20 2 0 0 0 19 21 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 > ZINC03868498 > 35.236 > 9.96758e-05 > 1 > ZINC03868498-2075 $$$$ ZINC03868512 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.3806 5.1089 3.2142 C 0 0 0 0 0 0 -4.5466 4.3908 2.8300 O 0 0 0 0 0 0 -4.3860 3.4844 1.8082 C 0 0 0 0 0 0 -4.6785 2.2540 1.9285 N 0 0 0 0 0 0 -5.1203 1.7399 3.2107 C 0 0 0 0 0 0 -4.7817 0.2397 3.2797 C 0 0 0 0 0 0 -5.2850 -0.3918 4.5880 C 0 0 0 0 0 0 -6.7953 -0.1698 4.7679 C 0 0 0 0 0 0 -7.1485 1.3243 4.6915 C 0 0 0 0 0 0 -6.6398 1.9522 3.3834 C 0 0 0 0 0 0 -3.9422 4.0936 0.4729 C 0 0 2 0 0 0 -4.2918 3.4283 -0.3183 H 0 0 0 0 0 0 -2.4478 4.2777 0.3225 C 0 0 0 0 0 0 -1.8005 5.4276 -0.0636 C 0 0 0 0 0 0 -0.4339 5.2071 -0.0757 N 0 0 0 0 0 0 0.2426 5.9104 -0.3321 H 0 0 0 0 0 0 -0.1515 3.9075 0.2831 C 0 0 0 0 0 0 -1.4140 3.2902 0.5334 C 0 0 0 0 0 0 -1.3919 1.9255 0.9132 C 0 0 0 0 0 0 -0.1793 1.2180 1.0457 C 0 0 0 0 0 0 1.0488 1.8590 0.7974 C 0 0 0 0 0 0 1.0632 3.2119 0.4125 C 0 0 0 0 0 0 -4.5594 5.3509 0.2476 O 0 0 0 0 0 0 -3.5421 5.5472 4.1987 H 0 0 0 0 0 0 -2.5009 4.4655 3.2842 H 0 0 0 0 0 0 -3.1665 5.9283 2.5277 H 0 0 0 0 0 0 -4.5973 2.2326 4.0349 H 0 0 0 0 0 0 -5.2280 -0.2803 2.4306 H 0 0 0 0 0 0 -3.7035 0.0974 3.1948 H 0 0 0 0 0 0 -4.7470 0.0407 5.4325 H 0 0 0 0 0 0 -5.0621 -1.4593 4.5942 H 0 0 0 0 0 0 -7.1223 -0.5827 5.7230 H 0 0 0 0 0 0 -7.3395 -0.7142 3.9946 H 0 0 0 0 0 0 -6.7100 1.8486 5.5416 H 0 0 0 0 0 0 -8.2280 1.4561 4.7712 H 0 0 0 0 0 0 -6.8783 3.0163 3.3779 H 0 0 0 0 0 0 -7.1723 1.5124 2.5388 H 0 0 0 0 0 0 -2.2291 6.3863 -0.3253 H 0 0 0 0 0 0 -2.3229 1.4128 1.1049 H 0 0 0 0 0 0 -0.1942 0.1770 1.3377 H 0 0 0 0 0 0 1.9758 1.3119 0.8989 H 0 0 0 0 0 0 2.0013 3.7078 0.2161 H 0 0 0 0 0 0 -5.4409 5.2767 0.5838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 10 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 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03868512 > 11_S_23_3_13_12 > 13.2778 > 8.3577e-05 > 1 > 11_S_23_3_13_12 > 11_S_23_3_13_12 > ZINC03868512-2076 $$$$ ZINC03868596 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1538 -8.0527 -0.0394 C 0 0 0 0 0 0 -0.5457 -6.7094 -0.0241 C 0 0 0 0 0 0 -1.9634 -6.6516 -0.0159 C 0 0 0 0 0 0 -2.6407 -5.4108 -0.0044 C 0 0 0 0 0 0 -1.8635 -4.2397 -0.0027 C 0 0 0 0 0 0 -0.4730 -4.2945 -0.0126 C 0 0 0 0 0 0 0.2178 -5.5179 -0.0242 C 0 0 0 0 0 0 0.0427 -2.9184 -0.0093 C 0 0 0 0 0 0 1.2195 -2.5439 -0.0158 O 0 0 0 0 0 0 -1.2252 -2.0564 0.0039 C 0 0 0 0 0 0 -1.3072 -0.7620 0.0109 N 0 0 0 0 0 0 -0.2122 -0.0063 0.0070 N 0 0 0 0 0 0 -0.2056 1.3413 0.0133 C 0 0 0 0 0 0 -1.3979 2.0980 0.0252 C 0 0 0 0 0 0 -1.3519 3.5058 0.0315 C 0 0 0 0 0 0 -0.1073 4.1823 0.0261 C 0 0 0 0 0 0 1.0774 3.4209 0.0143 C 0 0 0 0 0 0 1.0320 2.0136 0.0080 C 0 0 0 0 0 0 0.0320 5.5527 0.0316 O 0 0 0 0 0 0 -1.1464 6.3448 0.0432 C 0 0 0 0 0 0 -2.2649 -2.9647 0.0067 N 0 0 0 0 0 0 0.2481 -8.4163 -1.0629 H 0 0 0 0 0 0 1.1528 -7.9790 0.3916 H 0 0 0 0 0 0 -0.4066 -8.7890 0.5374 H 0 0 0 0 0 0 -2.5389 -7.5662 -0.0190 H 0 0 0 0 0 0 -3.7204 -5.3746 0.0022 H 0 0 0 0 0 0 1.2987 -5.5339 -0.0334 H 0 0 0 0 0 0 0.7021 -0.4537 -0.0016 H 0 0 0 0 0 0 -2.3569 1.6023 0.0294 H 0 0 0 0 0 0 -2.2883 4.0408 0.0405 H 0 0 0 0 0 0 2.0326 3.9244 0.0101 H 0 0 0 0 0 0 1.9575 1.4575 -0.0010 H 0 0 0 0 0 0 -0.8709 7.3993 0.0462 H 0 0 0 0 0 0 -1.7556 6.1658 -0.8438 H 0 0 0 0 0 0 -1.7435 6.1577 0.9367 H 0 0 0 0 0 0 -3.2383 -2.7111 0.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03868596 > 44.9318 > 0.000126056 > 1 > ZINC03868596-2077 $$$$ ZINC03868607 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8266 3.5981 -1.9043 C 0 0 0 0 0 0 0.9641 2.2423 -1.2393 C 0 0 0 0 0 0 -0.1891 1.4945 -0.9290 C 0 0 0 0 0 0 -0.0876 0.2373 -0.2998 C 0 0 0 0 0 0 1.1920 -0.2864 -0.0061 C 0 0 0 0 0 0 2.3466 0.4614 -0.3209 C 0 0 0 0 0 0 2.2453 1.7336 -0.9367 C 0 0 0 0 0 0 3.3309 2.5179 -1.2668 O 0 0 0 0 0 0 4.6309 2.0218 -0.9853 C 0 0 0 0 0 0 1.3402 -1.6454 0.6566 C 0 0 0 0 0 0 -1.3055 -0.5280 -0.0003 C 0 0 0 0 0 0 -2.3626 -0.1219 0.7335 C 0 0 0 0 0 0 -2.5944 1.0840 1.5345 C 0 0 0 0 0 0 -1.7862 2.1928 1.8527 C 0 0 0 0 0 0 -2.3311 3.2018 2.6796 C 0 0 0 0 0 0 -3.6510 3.0916 3.1827 C 0 0 0 0 0 0 -4.4451 1.9646 2.8746 C 0 0 0 0 0 0 -3.8781 0.9793 2.0493 C 0 0 0 0 0 0 -4.4305 -0.2315 1.6275 N 0 0 0 0 0 0 -3.5740 -0.9284 0.8687 C 0 0 0 0 0 0 -3.8111 -2.0373 0.3960 O 0 0 0 0 0 0 1.2835 4.3687 -1.2832 H 0 0 0 0 0 0 1.3319 3.5941 -2.8703 H 0 0 0 0 0 0 -0.2179 3.8644 -2.0659 H 0 0 0 0 0 0 -1.1659 1.8880 -1.1705 H 0 0 0 0 0 0 3.3089 0.0385 -0.0796 H 0 0 0 0 0 0 4.7727 1.8597 0.0840 H 0 0 0 0 0 0 4.8282 1.0934 -1.5228 H 0 0 0 0 0 0 5.3719 2.7528 -1.3084 H 0 0 0 0 0 0 0.9654 -2.4305 -0.0006 H 0 0 0 0 0 0 2.3815 -1.8688 0.8887 H 0 0 0 0 0 0 0.7754 -1.6777 1.5889 H 0 0 0 0 0 0 -1.3786 -1.4822 -0.5042 H 0 0 0 0 0 0 -0.7723 2.2755 1.4923 H 0 0 0 0 0 0 -1.7301 4.0630 2.9346 H 0 0 0 0 0 0 -4.0495 3.8713 3.8158 H 0 0 0 0 0 0 -5.4468 1.8665 3.2667 H 0 0 0 0 0 0 -5.3499 -0.5513 1.8840 H 0 0 0 0 0 0 1 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 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 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 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 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 M END > ZINC03868607 > 19.9751 > 4.4282e-05 > 1 > ZINC03868607-2078 $$$$ ZINC03868608 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3477 7.2472 0.3849 C 0 0 0 0 0 0 -3.8145 5.8065 0.3115 C 0 0 0 0 0 0 -2.8716 4.7741 0.1361 C 0 0 0 0 0 0 -3.2758 3.4254 0.0519 C 0 0 0 0 0 0 -4.6536 3.1178 0.1563 C 0 0 0 0 0 0 -5.5968 4.1521 0.3361 C 0 0 0 0 0 0 -5.1888 5.5062 0.4144 C 0 0 0 0 0 0 -6.0574 6.5637 0.5889 O 0 0 0 0 0 0 -7.4487 6.2895 0.6505 C 0 0 0 0 0 0 -5.1409 1.6812 0.0672 C 0 0 0 0 0 0 -2.2813 2.3472 -0.1105 C 0 0 0 0 0 0 -1.2380 2.2569 -0.9658 C 0 0 0 0 0 0 -0.2472 1.1861 -1.0192 C 0 0 0 0 0 0 -0.0815 0.0241 -0.2432 C 0 0 0 0 0 0 1.0019 -0.8306 -0.5532 C 0 0 0 0 0 0 1.8887 -0.5200 -1.6148 C 0 0 0 0 0 0 1.7075 0.6507 -2.3858 C 0 0 0 0 0 0 0.6235 1.4803 -2.0543 C 0 0 0 0 0 0 0.2145 2.6761 -2.6448 N 0 0 0 0 0 0 -0.8835 3.1741 -2.0574 C 0 0 0 0 0 0 -1.4418 4.1988 -2.4369 O 0 0 0 0 0 0 -3.8235 7.8344 -0.4009 H 0 0 0 0 0 0 -3.6173 7.6809 1.3479 H 0 0 0 0 0 0 -2.2678 7.3272 0.2617 H 0 0 0 0 0 0 -1.8230 5.0213 0.0634 H 0 0 0 0 0 0 -6.6387 3.8845 0.4105 H 0 0 0 0 0 0 -7.8023 5.8147 -0.2658 H 0 0 0 0 0 0 -7.6923 5.6568 1.5049 H 0 0 0 0 0 0 -7.9942 7.2256 0.7679 H 0 0 0 0 0 0 -4.8028 1.1111 0.9325 H 0 0 0 0 0 0 -6.2291 1.6285 0.0332 H 0 0 0 0 0 0 -4.7578 1.2039 -0.8354 H 0 0 0 0 0 0 -2.3745 1.5582 0.6191 H 0 0 0 0 0 0 -0.7577 -0.2101 0.5656 H 0 0 0 0 0 0 1.1552 -1.7299 0.0261 H 0 0 0 0 0 0 2.7108 -1.1850 -1.8373 H 0 0 0 0 0 0 2.3784 0.8929 -3.1971 H 0 0 0 0 0 0 0.6718 3.1006 -3.4347 H 0 0 0 0 0 0 1 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 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 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 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 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 M END > ZINC03868608 > 23.5734 > 5.46309e-05 > 1 > ZINC03868608-2079 $$$$ ZINC03868874 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.4744 2.0303 -0.1147 C 0 0 0 0 0 0 -0.4131 1.1327 0.0832 C 0 0 0 0 0 0 0.8853 1.6487 0.2250 C 0 0 0 0 0 0 1.1580 2.9669 0.1835 N 0 0 0 0 0 0 0.1393 3.8377 0.0144 C 0 0 0 0 0 0 -1.1948 3.4071 -0.1561 C 0 0 0 0 0 0 0.4996 5.3215 -0.0507 C 0 0 0 0 0 0 1.0932 5.9321 1.2222 C 0 0 0 0 0 0 0.4035 6.0076 2.4607 C 0 0 0 0 0 0 1.1373 6.5815 3.5239 C 0 0 0 0 0 0 2.3633 7.0776 3.3671 N 0 0 0 0 0 0 2.8761 6.9899 2.1522 C 0 0 0 0 0 0 2.3239 6.4620 1.0749 N 0 0 0 0 0 0 4.5302 7.6707 1.9301 S 0 0 0 0 0 0 0.6954 6.6626 4.7847 N 0 0 0 0 0 0 -0.2106 5.7152 5.4050 C 0 0 0 0 0 0 -1.6744 6.0078 5.0576 C 0 0 0 0 0 0 -1.9103 6.3194 3.5705 C 0 0 0 0 0 0 -1.0353 5.4964 2.6090 C 0 0 0 0 0 0 -2.4853 1.6691 -0.2354 H 0 0 0 0 0 0 -0.5854 0.0675 0.1210 H 0 0 0 0 0 0 1.7265 0.9874 0.3720 H 0 0 0 0 0 0 -1.9945 4.1157 -0.3143 H 0 0 0 0 0 0 1.2084 5.4445 -0.8705 H 0 0 0 0 0 0 -0.3753 5.9042 -0.3360 H 0 0 0 0 0 0 4.6258 7.2683 0.6617 H 0 0 0 0 0 0 1.3830 7.0870 5.3878 H 0 0 0 0 0 0 0.0604 4.7104 5.0760 H 0 0 0 0 0 0 -0.0692 5.7326 6.4861 H 0 0 0 0 0 0 -2.2764 5.1473 5.3520 H 0 0 0 0 0 0 -2.0367 6.8453 5.6552 H 0 0 0 0 0 0 -2.9624 6.1311 3.3531 H 0 0 0 0 0 0 -1.7573 7.3828 3.3802 H 0 0 0 0 0 0 -1.0202 4.4445 2.8975 H 0 0 0 0 0 0 -1.5279 5.5397 1.6405 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03868874 > -103.176 > 9.07567e-05 > 1 > ZINC03868874-2080 $$$$ ZINC03868875 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.1100 -0.6015 7.6198 C 0 0 0 0 0 0 2.7615 -0.5204 6.1326 C 0 0 0 0 0 0 1.5342 0.1816 5.9995 O 0 0 0 0 0 0 1.0331 0.3895 4.7330 C 0 0 0 0 0 0 1.6435 -0.0756 3.5449 C 0 0 0 0 0 0 1.0534 0.1806 2.2928 C 0 0 0 0 0 0 -0.1576 0.9104 2.1953 C 0 0 0 0 0 0 -0.7630 1.3848 3.3851 C 0 0 0 0 0 0 -0.1682 1.1143 4.6343 C 0 0 0 0 0 0 -2.0131 2.1467 3.3635 C 0 0 0 0 0 0 -3.1801 1.8552 4.0303 C 0 0 0 0 0 0 -4.4283 3.0379 3.7498 S 0 0 0 0 0 0 -3.2957 3.9152 2.7404 C 0 0 0 0 0 0 -2.1002 3.3467 2.6441 N 0 0 0 0 0 0 -3.6310 5.0933 2.1126 N 0 0 0 0 0 0 -0.7941 1.1611 0.9967 O 0 0 0 0 0 0 -0.1180 0.8588 -0.2137 C 0 0 0 0 0 0 -0.9778 1.3596 -1.3751 C 0 0 0 0 0 0 3.2146 0.3948 8.0499 H 0 0 0 0 0 0 2.3316 -1.1256 8.1744 H 0 0 0 0 0 0 4.0487 -1.1339 7.7731 H 0 0 0 0 0 0 2.6710 -1.5271 5.7217 H 0 0 0 0 0 0 3.5578 -0.0010 5.5971 H 0 0 0 0 0 0 2.5645 -0.6371 3.5652 H 0 0 0 0 0 0 1.5502 -0.2045 1.4165 H 0 0 0 0 0 0 -0.6371 1.4806 5.5356 H 0 0 0 0 0 0 -3.3767 1.0042 4.6622 H 0 0 0 0 0 0 -4.6055 5.3258 2.0046 H 0 0 0 0 0 0 -3.0102 5.4181 1.3877 H 0 0 0 0 0 0 0.0335 -0.2176 -0.3064 H 0 0 0 0 0 0 0.8568 1.3485 -0.2409 H 0 0 0 0 0 0 -1.1385 2.4355 -1.3018 H 0 0 0 0 0 0 -0.5011 1.1542 -2.3334 H 0 0 0 0 0 0 -1.9546 0.8756 -1.3731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03868875 > -10.7143 > 8.84389e-05 > 1 > ZINC03868875-2081 $$$$ ZINC03868876 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9432 1.3229 -1.3707 C 0 0 0 0 0 0 -0.0982 0.8385 -0.1915 C 0 0 0 0 0 0 -0.7857 1.1641 1.0063 O 0 0 0 0 0 0 -0.1652 0.9201 2.2150 C 0 0 0 0 0 0 1.0447 0.1939 2.3373 C 0 0 0 0 0 0 1.6180 -0.0486 3.6000 C 0 0 0 0 0 0 0.9993 0.4240 4.7808 C 0 0 0 0 0 0 -0.2076 1.1475 4.6517 C 0 0 0 0 0 0 -0.7862 1.4017 3.3916 C 0 0 0 0 0 0 -2.0376 2.1583 3.3409 C 0 0 0 0 0 0 -3.2468 1.8102 3.8952 C 0 0 0 0 0 0 -4.4816 3.0075 3.6180 S 0 0 0 0 0 0 -3.2860 3.9658 2.7666 C 0 0 0 0 0 0 -2.0815 3.4108 2.7137 N 0 0 0 0 0 0 -3.5852 5.1892 2.2113 N 0 0 0 0 0 0 1.5931 0.1825 6.1801 C 0 0 0 0 0 0 2.9067 -0.6281 6.1442 C 0 0 0 0 0 0 1.8955 1.5370 6.8507 C 0 0 0 0 0 0 0.5822 -0.6006 7.0408 C 0 0 0 0 0 0 -1.9219 0.8430 -1.3710 H 0 0 0 0 0 0 -1.0997 2.4005 -1.3179 H 0 0 0 0 0 0 -0.4568 1.0988 -2.3199 H 0 0 0 0 0 0 0.0500 -0.2398 -0.2641 H 0 0 0 0 0 0 0.8789 1.3238 -0.2161 H 0 0 0 0 0 0 1.5554 -0.1977 1.4718 H 0 0 0 0 0 0 2.5403 -0.6068 3.6306 H 0 0 0 0 0 0 -0.7048 1.5313 5.5295 H 0 0 0 0 0 0 -3.4801 0.9095 4.4392 H 0 0 0 0 0 0 -4.5515 5.4192 2.0425 H 0 0 0 0 0 0 -2.9165 5.5666 1.5579 H 0 0 0 0 0 0 3.6821 -0.1141 5.5749 H 0 0 0 0 0 0 3.3028 -0.7848 7.1481 H 0 0 0 0 0 0 2.7596 -1.6150 5.7038 H 0 0 0 0 0 0 0.9977 2.1405 6.9841 H 0 0 0 0 0 0 2.3401 1.4040 7.8374 H 0 0 0 0 0 0 2.5943 2.1233 6.2526 H 0 0 0 0 0 0 0.3321 -1.5568 6.5797 H 0 0 0 0 0 0 0.9818 -0.8101 8.0335 H 0 0 0 0 0 0 -0.3498 -0.0535 7.1820 H 0 0 0 0 0 0 1 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 16 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 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 19 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03868876 > -10.8558 > 6.09746e-05 > 1 > ZINC03868876-2082 $$$$ ZINC03868877 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1635 6.3142 -0.3317 C 0 0 0 0 0 0 -2.5792 5.7032 -0.1977 C 0 0 0 0 0 0 -3.3577 6.1397 -1.4578 C 0 0 0 0 0 0 -3.2050 6.3399 1.0624 C 0 0 0 0 0 0 -2.5659 4.1556 -0.0754 C 0 0 0 0 0 0 -1.3354 3.4463 -0.0933 C 0 0 0 0 0 0 -1.2726 2.0408 0.0160 C 0 0 0 0 0 0 -2.4749 1.3225 0.1453 C 0 0 0 0 0 0 -3.7068 1.9959 0.1667 C 0 0 0 0 0 0 -3.7730 3.4080 0.0579 C 0 0 0 0 0 0 -4.9762 4.0838 0.0764 O 0 0 0 0 0 0 -6.1833 3.3514 0.2278 C 0 0 0 0 0 0 0.0177 1.3322 -0.0135 C 0 0 0 0 0 0 0.2437 -0.0159 -0.1817 C 0 0 0 0 0 0 1.9353 -0.4332 -0.1460 S 0 0 0 0 0 0 2.2924 1.2625 0.0994 C 0 0 0 0 0 0 1.2184 2.0413 0.1429 N 0 0 0 0 0 0 3.5798 1.7313 0.2302 N 0 0 0 0 0 0 -0.6484 5.9527 -1.2227 H 0 0 0 0 0 0 -1.2055 7.4008 -0.4146 H 0 0 0 0 0 0 -0.5419 6.0911 0.5365 H 0 0 0 0 0 0 -4.4092 5.8612 -1.4251 H 0 0 0 0 0 0 -3.3287 7.2217 -1.5884 H 0 0 0 0 0 0 -2.9318 5.6901 -2.3553 H 0 0 0 0 0 0 -2.6702 6.0327 1.9616 H 0 0 0 0 0 0 -3.1707 7.4286 1.0170 H 0 0 0 0 0 0 -4.2501 6.0698 1.2005 H 0 0 0 0 0 0 -0.3981 3.9674 -0.1946 H 0 0 0 0 0 0 -2.4646 0.2477 0.2373 H 0 0 0 0 0 0 -4.5951 1.3935 0.2703 H 0 0 0 0 0 0 -6.3345 2.6554 -0.5983 H 0 0 0 0 0 0 -6.2048 2.8074 1.1730 H 0 0 0 0 0 0 -7.0238 4.0452 0.2298 H 0 0 0 0 0 0 -0.4861 -0.7946 -0.3300 H 0 0 0 0 0 0 4.3562 1.1400 -0.0214 H 0 0 0 0 0 0 3.7329 2.7269 0.1876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03868877 > -14.5978 > 5.74613e-05 > 1 > ZINC03868877-2083 $$$$ ZINC03868878 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.3417 4.3334 0.2078 C 0 0 0 0 0 0 -6.1840 3.3340 0.2110 C 0 0 0 0 0 0 -4.9750 4.0630 0.0630 O 0 0 0 0 0 0 -3.7703 3.3900 0.0480 C 0 0 0 0 0 0 -3.6991 1.9783 0.1552 C 0 0 0 0 0 0 -2.4643 1.3100 0.1372 C 0 0 0 0 0 0 -1.2645 2.0334 0.0128 C 0 0 0 0 0 0 -1.3326 3.4389 -0.0949 C 0 0 0 0 0 0 -2.5661 4.1429 -0.0802 C 0 0 0 0 0 0 -2.5866 5.6905 -0.2005 C 0 0 0 0 0 0 -1.1733 6.3082 -0.3289 C 0 0 0 0 0 0 -3.3633 6.1252 -1.4625 C 0 0 0 0 0 0 -3.2201 6.3227 1.0582 C 0 0 0 0 0 0 0.0287 1.3301 -0.0132 C 0 0 0 0 0 0 0.2607 -0.0170 -0.1816 C 0 0 0 0 0 0 1.9539 -0.4274 -0.1412 S 0 0 0 0 0 0 2.3034 1.2695 0.1064 C 0 0 0 0 0 0 1.2262 2.0439 0.1472 N 0 0 0 0 0 0 3.5884 1.7435 0.2413 N 0 0 0 0 0 0 -8.2989 3.8242 0.3192 H 0 0 0 0 0 0 -7.2419 5.0462 1.0266 H 0 0 0 0 0 0 -7.3662 4.8969 -0.7251 H 0 0 0 0 0 0 -6.3076 2.6276 -0.6112 H 0 0 0 0 0 0 -6.1829 2.7777 1.1497 H 0 0 0 0 0 0 -4.5855 1.3725 0.2550 H 0 0 0 0 0 0 -2.4500 0.2352 0.2278 H 0 0 0 0 0 0 -0.3972 3.9642 -0.1924 H 0 0 0 0 0 0 -0.6537 5.9503 -1.2186 H 0 0 0 0 0 0 -1.2200 7.3947 -0.4105 H 0 0 0 0 0 0 -0.5537 6.0867 0.5411 H 0 0 0 0 0 0 -4.4139 5.8428 -1.4332 H 0 0 0 0 0 0 -3.3382 7.2075 -1.5919 H 0 0 0 0 0 0 -2.9331 5.6781 -2.3592 H 0 0 0 0 0 0 -2.6876 6.0161 1.9591 H 0 0 0 0 0 0 -3.1899 7.4116 1.0147 H 0 0 0 0 0 0 -4.2647 6.0485 1.1917 H 0 0 0 0 0 0 -0.4654 -0.7985 -0.3326 H 0 0 0 0 0 0 4.3679 1.1556 -0.0088 H 0 0 0 0 0 0 3.7375 2.7397 0.1995 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 28 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 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03868878 > -16.5692 > 4.61164e-05 > 1 > ZINC03868878-2084 $$$$ ZINC03868879 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.0373 -1.6842 7.8757 C 0 0 0 0 0 0 1.7002 -1.3539 6.4145 C 0 0 0 0 0 0 1.6290 0.1573 6.1141 C 0 0 1 0 0 0 0.9707 0.6088 6.8581 H 0 0 0 0 0 0 2.9954 0.8530 6.2326 C 0 0 0 0 0 0 1.0078 0.4134 4.7472 C 0 0 0 0 0 0 1.6328 -0.0524 3.5729 C 0 0 0 0 0 0 1.0532 0.1889 2.3131 C 0 0 0 0 0 0 -0.1651 0.9056 2.2013 C 0 0 0 0 0 0 -0.7877 1.3784 3.3827 C 0 0 0 0 0 0 -0.2036 1.1261 4.6413 C 0 0 0 0 0 0 -2.0457 2.1241 3.3367 C 0 0 0 0 0 0 -3.2539 1.7588 3.8821 C 0 0 0 0 0 0 -4.4984 2.9480 3.6134 S 0 0 0 0 0 0 -3.3082 3.9266 2.7777 C 0 0 0 0 0 0 -2.0985 3.3832 2.7234 N 0 0 0 0 0 0 -3.6163 5.1535 2.2350 N 0 0 0 0 0 0 -0.7931 1.1492 0.9964 O 0 0 0 0 0 0 -0.1079 0.8360 -0.2059 C 0 0 0 0 0 0 -0.9625 1.3183 -1.3790 C 0 0 0 0 0 0 3.0395 -1.3505 8.1440 H 0 0 0 0 0 0 1.3307 -1.2154 8.5611 H 0 0 0 0 0 0 1.9972 -2.7603 8.0462 H 0 0 0 0 0 0 0.7308 -1.8002 6.1868 H 0 0 0 0 0 0 2.4171 -1.8400 5.7518 H 0 0 0 0 0 0 3.7231 0.4348 5.5372 H 0 0 0 0 0 0 2.9061 1.9181 6.0161 H 0 0 0 0 0 0 3.4071 0.7629 7.2373 H 0 0 0 0 0 0 2.5617 -0.6002 3.6326 H 0 0 0 0 0 0 1.5637 -0.1945 1.4439 H 0 0 0 0 0 0 -0.6939 1.4983 5.5288 H 0 0 0 0 0 0 -3.4814 0.8499 4.4148 H 0 0 0 0 0 0 -2.9486 5.5447 1.5888 H 0 0 0 0 0 0 -4.5840 5.3771 2.0655 H 0 0 0 0 0 0 0.0499 -0.2406 -0.2846 H 0 0 0 0 0 0 0.8645 1.3303 -0.2325 H 0 0 0 0 0 0 -1.9368 0.8293 -1.3776 H 0 0 0 0 0 0 -1.1288 2.3942 -1.3202 H 0 0 0 0 0 0 -0.4782 1.1034 -2.3314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03868879 > 3_R_6_2_5_4 > -7.61277 > 4.81063e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03868879-2085 $$$$ ZINC03868880 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.3260 0.1884 7.8710 C 0 0 0 0 0 0 2.8926 0.3756 6.4098 C 0 0 0 0 0 0 1.4512 -0.0903 6.1191 C 0 0 2 0 0 0 0.8005 0.3743 6.8618 H 0 0 0 0 0 0 1.2795 -1.6128 6.2515 C 0 0 0 0 0 0 0.9881 0.3898 4.7499 C 0 0 0 0 0 0 1.6389 -0.0422 3.5767 C 0 0 0 0 0 0 1.2046 0.4050 2.3147 C 0 0 0 0 0 0 0.1057 1.2935 2.1996 C 0 0 0 0 0 0 -0.5508 1.7210 3.3799 C 0 0 0 0 0 0 -0.1046 1.2734 4.6406 C 0 0 0 0 0 0 -1.6905 2.6372 3.3305 C 0 0 0 0 0 0 -1.7700 3.9014 3.8653 C 0 0 0 0 0 0 -3.3212 4.6474 3.5963 S 0 0 0 0 0 0 -3.8235 3.1824 2.7752 C 0 0 0 0 0 0 -2.8905 2.2398 2.7254 N 0 0 0 0 0 0 -5.0826 3.0360 2.2388 N 0 0 0 0 0 0 -0.3475 1.7858 0.9921 O 0 0 0 0 0 0 0.1814 1.2437 -0.2077 C 0 0 0 0 0 0 -0.5746 1.8646 -1.3832 C 0 0 0 0 0 0 2.6418 0.6916 8.5547 H 0 0 0 0 0 0 3.3660 -0.8648 8.1482 H 0 0 0 0 0 0 4.3203 0.6048 8.0339 H 0 0 0 0 0 0 3.5966 -0.1310 5.7487 H 0 0 0 0 0 0 2.9696 1.4379 6.1726 H 0 0 0 0 0 0 1.9236 -2.1536 5.5582 H 0 0 0 0 0 0 1.5122 -1.9580 7.2583 H 0 0 0 0 0 0 0.2499 -1.9046 6.0416 H 0 0 0 0 0 0 2.4779 -0.7195 3.6389 H 0 0 0 0 0 0 1.7393 0.0539 1.4463 H 0 0 0 0 0 0 -0.6216 1.6098 5.5273 H 0 0 0 0 0 0 -0.9965 4.4379 4.3904 H 0 0 0 0 0 0 -5.2173 2.2680 1.5997 H 0 0 0 0 0 0 -5.6321 3.8623 2.0643 H 0 0 0 0 0 0 0.0594 0.1594 -0.2243 H 0 0 0 0 0 0 1.2446 1.4727 -0.2925 H 0 0 0 0 0 0 -0.4585 2.9485 -1.3915 H 0 0 0 0 0 0 -0.2073 1.4783 -2.3337 H 0 0 0 0 0 0 -1.6403 1.6435 -1.3182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03868880 > 3_S_6_2_5_4 > -7.61277 > 7.68054e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03868880-2086 $$$$ ZINC03868881 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6174 -4.0973 1.7353 C 0 0 0 0 0 0 1.8924 -2.6278 1.3850 C 0 0 0 0 0 0 1.2460 -2.1670 0.0625 C 0 0 2 0 0 0 0.1921 -2.4478 0.0984 H 0 0 0 0 0 0 1.8594 -2.8518 -1.1704 C 0 0 0 0 0 0 1.3048 -0.6512 -0.0738 C 0 0 0 0 0 0 2.5429 0.0185 -0.1468 C 0 0 0 0 0 0 2.5893 1.4199 -0.2699 C 0 0 0 0 0 0 1.3952 2.1830 -0.3202 C 0 0 0 0 0 0 0.1526 1.5076 -0.2409 C 0 0 0 0 0 0 0.1150 0.1028 -0.1238 C 0 0 0 0 0 0 -1.1152 2.2353 -0.2868 C 0 0 0 0 0 0 -2.0797 2.1736 -1.2646 C 0 0 0 0 0 0 -3.4515 3.1901 -0.9183 S 0 0 0 0 0 0 -2.6640 3.6519 0.5782 C 0 0 0 0 0 0 -1.4824 3.0783 0.7706 N 0 0 0 0 0 0 -3.2373 4.5306 1.4690 N 0 0 0 0 0 0 1.3792 3.5559 -0.4642 O 0 0 0 0 0 0 2.6111 4.2578 -0.4038 C 0 0 0 0 0 0 0.5471 -4.3028 1.7688 H 0 0 0 0 0 0 2.0692 -4.7762 1.0123 H 0 0 0 0 0 0 2.0307 -4.3432 2.7138 H 0 0 0 0 0 0 2.9679 -2.4481 1.3658 H 0 0 0 0 0 0 1.5001 -2.0126 2.1965 H 0 0 0 0 0 0 2.9256 -2.6434 -1.2590 H 0 0 0 0 0 0 1.7353 -3.9335 -1.1327 H 0 0 0 0 0 0 1.3776 -2.5045 -2.0849 H 0 0 0 0 0 0 3.4659 -0.5411 -0.1097 H 0 0 0 0 0 0 3.5599 1.8865 -0.3295 H 0 0 0 0 0 0 -0.8439 -0.3905 -0.0614 H 0 0 0 0 0 0 -2.0514 1.5954 -2.1738 H 0 0 0 0 0 0 -2.6345 4.9128 2.1811 H 0 0 0 0 0 0 -3.9786 5.1310 1.1445 H 0 0 0 0 0 0 3.1342 4.0669 0.5342 H 0 0 0 0 0 0 3.2592 3.9972 -1.2414 H 0 0 0 0 0 0 2.4160 5.3287 -0.4597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03868881 > 3_S_6_2_5_4 > -5.60488 > 0.000108643 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03868881-2087 $$$$ ZINC03868882 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.7155 3.6499 0.1109 C 0 0 0 0 0 0 -0.7797 3.0824 1.1880 C 0 0 0 0 0 0 -0.7081 1.5407 1.2092 C 0 0 1 0 0 0 -1.7345 1.1755 1.2178 H 0 0 0 0 0 0 -0.0457 0.9620 -0.0539 C 0 0 0 0 0 0 -0.0018 1.0447 2.4717 C 0 0 0 0 0 0 1.3550 1.3844 2.6747 C 0 0 0 0 0 0 2.0586 0.9570 3.8208 C 0 0 0 0 0 0 1.3767 0.1728 4.7734 C 0 0 0 0 0 0 0.0253 -0.1721 4.5855 C 0 0 0 0 0 0 -0.6820 0.2579 3.4351 C 0 0 0 0 0 0 -2.0069 -0.0530 3.2061 O 0 0 0 0 0 0 -2.7000 -0.8356 4.1668 C 0 0 0 0 0 0 3.4731 1.3121 4.0173 C 0 0 0 0 0 0 4.3595 0.8011 4.9392 C 0 0 0 0 0 0 5.9468 1.5111 4.8240 S 0 0 0 0 0 0 5.3507 2.4973 3.5066 C 0 0 0 0 0 0 4.0743 2.2884 3.2084 N 0 0 0 0 0 0 6.1475 3.4073 2.8501 N 0 0 0 0 0 0 -1.3570 3.4259 -0.8935 H 0 0 0 0 0 0 -2.7227 3.2437 0.2087 H 0 0 0 0 0 0 -1.7873 4.7344 0.1962 H 0 0 0 0 0 0 -1.1420 3.4249 2.1585 H 0 0 0 0 0 0 0.2170 3.5095 1.0721 H 0 0 0 0 0 0 -0.0121 -0.1268 -0.0054 H 0 0 0 0 0 0 0.9766 1.3196 -0.1768 H 0 0 0 0 0 0 -0.5992 1.2262 -0.9542 H 0 0 0 0 0 0 1.8652 1.9832 1.9349 H 0 0 0 0 0 0 1.8822 -0.1672 5.6636 H 0 0 0 0 0 0 -0.4474 -0.7713 5.3475 H 0 0 0 0 0 0 -2.7376 -0.3364 5.1359 H 0 0 0 0 0 0 -3.7271 -0.9845 3.8340 H 0 0 0 0 0 0 -2.2456 -1.8205 4.2819 H 0 0 0 0 0 0 4.1775 0.0397 5.6793 H 0 0 0 0 0 0 7.0260 3.6842 3.2593 H 0 0 0 0 0 0 5.7009 4.0758 2.2418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03868882 > 3_R_6_2_5_4 > -16.7422 > 8.02929e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03868882-2088 $$$$ ZINC03868883 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1776 5.3050 -1.3887 C 0 0 0 0 0 0 -2.7630 4.7343 -1.2116 C 0 0 0 0 0 0 -2.5762 3.9069 0.0778 C 0 0 2 0 0 0 -3.3961 3.1904 0.1169 H 0 0 0 0 0 0 -2.6811 4.7649 1.3514 C 0 0 0 0 0 0 -1.2551 3.1372 0.0456 C 0 0 0 0 0 0 -0.0421 3.8616 0.0125 C 0 0 0 0 0 0 1.2074 3.2065 -0.0192 C 0 0 0 0 0 0 1.2263 1.7969 -0.0192 C 0 0 0 0 0 0 0.0264 1.0621 0.0131 C 0 0 0 0 0 0 -1.2286 1.7198 0.0452 C 0 0 0 0 0 0 -2.4317 1.0445 0.0757 O 0 0 0 0 0 0 -2.4175 -0.3752 0.0764 C 0 0 0 0 0 0 2.4635 3.9724 -0.0596 C 0 0 0 0 0 0 3.7363 3.5090 -0.3087 C 0 0 0 0 0 0 4.9414 4.7668 -0.2577 S 0 0 0 0 0 0 3.6613 5.9034 0.1065 C 0 0 0 0 0 0 2.4545 5.3554 0.1775 N 0 0 0 0 0 0 3.9021 7.2442 0.3027 N 0 0 0 0 0 0 -4.9291 4.5158 -1.3550 H 0 0 0 0 0 0 -4.4181 6.0338 -0.6151 H 0 0 0 0 0 0 -4.2712 5.8093 -2.3508 H 0 0 0 0 0 0 -2.0317 5.5420 -1.2563 H 0 0 0 0 0 0 -2.5533 4.0916 -2.0681 H 0 0 0 0 0 0 -1.9273 5.5518 1.3745 H 0 0 0 0 0 0 -3.6578 5.2396 1.4363 H 0 0 0 0 0 0 -2.5445 4.1495 2.2412 H 0 0 0 0 0 0 -0.0725 4.9410 0.0086 H 0 0 0 0 0 0 2.1633 1.2629 -0.0381 H 0 0 0 0 0 0 0.1000 -0.0139 0.0132 H 0 0 0 0 0 0 -1.9492 -0.7700 -0.8261 H 0 0 0 0 0 0 -1.9043 -0.7686 0.9549 H 0 0 0 0 0 0 -3.4429 -0.7438 0.1025 H 0 0 0 0 0 0 4.0410 2.4991 -0.5280 H 0 0 0 0 0 0 3.1636 7.8050 0.6985 H 0 0 0 0 0 0 4.8455 7.5613 0.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03868883 > 3_S_6_2_5_4 > -16.738 > 7.64183e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03868883-2089 $$$$ ZINC03868884 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.1153 -0.4697 -4.5158 C 0 0 0 0 0 0 3.4389 -1.5598 -3.6719 C 0 0 0 0 0 0 1.9108 -1.3912 -3.5358 C 0 0 1 0 0 0 1.7312 -0.3607 -3.2309 H 0 0 0 0 0 0 1.1724 -1.5893 -4.8716 C 0 0 0 0 0 0 1.3530 -2.3241 -2.4600 C 0 0 0 0 0 0 1.4553 -3.7214 -2.6457 C 0 0 0 0 0 0 0.9601 -4.6307 -1.6869 C 0 0 0 0 0 0 0.3517 -4.1153 -0.5244 C 0 0 0 0 0 0 0.2443 -2.7263 -0.3250 C 0 0 0 0 0 0 0.7425 -1.8128 -1.2872 C 0 0 0 0 0 0 0.6631 -0.4430 -1.1387 O 0 0 0 0 0 0 0.0629 0.0877 0.0334 C 0 0 0 0 0 0 0.1109 1.6139 -0.0548 C 0 0 0 0 0 0 1.0668 -6.0836 -1.8951 C 0 0 0 0 0 0 0.4473 -7.0926 -1.1917 C 0 0 0 0 0 0 0.8587 -8.6821 -1.7759 S 0 0 0 0 0 0 1.8766 -7.9177 -2.9772 C 0 0 0 0 0 0 1.8847 -6.5918 -2.9157 N 0 0 0 0 0 0 2.6013 -8.6424 -3.8957 N 0 0 0 0 0 0 5.1982 -0.5949 -4.5096 H 0 0 0 0 0 0 3.7899 -0.5045 -5.5552 H 0 0 0 0 0 0 3.8957 0.5247 -4.1260 H 0 0 0 0 0 0 3.8799 -1.5307 -2.6743 H 0 0 0 0 0 0 3.6799 -2.5428 -4.0779 H 0 0 0 0 0 0 1.3403 -2.5837 -5.2853 H 0 0 0 0 0 0 0.0975 -1.4632 -4.7384 H 0 0 0 0 0 0 1.4908 -0.8624 -5.6178 H 0 0 0 0 0 0 1.9214 -4.1015 -3.5426 H 0 0 0 0 0 0 -0.0336 -4.7813 0.2317 H 0 0 0 0 0 0 -0.2278 -2.3876 0.5837 H 0 0 0 0 0 0 0.6013 -0.2451 0.9221 H 0 0 0 0 0 0 -0.9740 -0.2423 0.1138 H 0 0 0 0 0 0 1.1397 1.9670 -0.1281 H 0 0 0 0 0 0 -0.4286 1.9700 -0.9326 H 0 0 0 0 0 0 -0.3399 2.0712 0.8259 H 0 0 0 0 0 0 -0.2367 -6.9980 -0.3647 H 0 0 0 0 0 0 2.7358 -9.6310 -3.7535 H 0 0 0 0 0 0 3.3115 -8.1605 -4.4249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 15 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 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03868884 > 3_R_6_2_5_4 > -18.5568 > 0.000109657 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03868884-2090 $$$$ ZINC03868885 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.8674 4.8432 3.8856 C 0 0 0 0 0 0 -1.7398 3.8302 4.1314 C 0 0 0 0 0 0 -2.0036 2.4368 3.5225 C 0 0 2 0 0 0 -2.2964 2.5940 2.4848 H 0 0 0 0 0 0 -3.1744 1.7056 4.2033 C 0 0 0 0 0 0 -0.7361 1.5814 3.5491 C 0 0 0 0 0 0 -0.1772 1.2247 4.7971 C 0 0 0 0 0 0 0.9914 0.4383 4.8840 C 0 0 0 0 0 0 1.6023 0.0097 3.6879 C 0 0 0 0 0 0 1.0575 0.3578 2.4378 C 0 0 0 0 0 0 -0.1161 1.1474 2.3504 C 0 0 0 0 0 0 -0.6885 1.5175 1.1503 O 0 0 0 0 0 0 -0.0803 1.0944 -0.0607 C 0 0 0 0 0 0 -0.9075 1.6392 -1.2262 C 0 0 0 0 0 0 1.5670 0.0784 6.1897 C 0 0 0 0 0 0 2.7960 -0.4849 6.4529 C 0 0 0 0 0 0 3.0747 -0.7480 8.1530 S 0 0 0 0 0 0 1.4889 -0.0749 8.4616 C 0 0 0 0 0 0 0.8376 0.3005 7.3677 N 0 0 0 0 0 0 0.9754 0.0446 9.7329 N 0 0 0 0 0 0 -3.0781 4.9491 2.8210 H 0 0 0 0 0 0 -3.7901 4.5486 4.3849 H 0 0 0 0 0 0 -2.5910 5.8265 4.2668 H 0 0 0 0 0 0 -1.5444 3.7486 5.2011 H 0 0 0 0 0 0 -0.8274 4.2334 3.6892 H 0 0 0 0 0 0 -2.9941 1.5514 5.2671 H 0 0 0 0 0 0 -4.1067 2.2600 4.1026 H 0 0 0 0 0 0 -3.3319 0.7269 3.7490 H 0 0 0 0 0 0 -0.6539 1.5640 5.7047 H 0 0 0 0 0 0 2.4938 -0.5967 3.7165 H 0 0 0 0 0 0 1.5652 0.0014 1.5555 H 0 0 0 0 0 0 -0.0487 0.0049 -0.1115 H 0 0 0 0 0 0 0.9408 1.4731 -0.1276 H 0 0 0 0 0 0 -0.4797 1.3406 -2.1831 H 0 0 0 0 0 0 -1.9312 1.2668 -1.1842 H 0 0 0 0 0 0 -0.9463 2.7284 -1.2000 H 0 0 0 0 0 0 3.5633 -0.7566 5.7472 H 0 0 0 0 0 0 -0.0064 0.2527 9.8293 H 0 0 0 0 0 0 1.4081 -0.4572 10.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 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 15 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 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03868885 > 3_S_6_2_5_4 > -18.5527 > 7.60403e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03868885-2091 $$$$ ZINC03868886 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.2178 -3.2379 -0.0992 C 0 0 0 0 0 0 -6.0956 -2.1988 -0.1160 C 0 0 0 0 0 0 -4.8570 -2.8817 0.0071 O 0 0 0 0 0 0 -3.6879 -2.1482 0.0152 C 0 0 0 0 0 0 -3.6589 -0.7352 -0.0910 C 0 0 0 0 0 0 -2.4383 -0.0349 -0.0772 C 0 0 0 0 0 0 -1.2142 -0.7242 0.0412 C 0 0 0 0 0 0 -1.2428 -2.1311 0.1476 C 0 0 0 0 0 0 -2.4608 -2.8476 0.1357 C 0 0 0 0 0 0 -2.4254 -4.3712 0.2544 C 0 0 0 0 0 0 -1.6854 -5.0109 -0.9312 C 0 0 0 0 0 0 -1.8291 -4.8171 1.5989 C 0 0 0 0 0 0 0.0604 0.0112 0.0613 C 0 0 0 0 0 0 0.2592 1.3676 0.1937 C 0 0 0 0 0 0 1.9431 1.8154 0.1634 S 0 0 0 0 0 0 2.3342 0.1206 -0.0316 C 0 0 0 0 0 0 1.2753 -0.6788 -0.0682 N 0 0 0 0 0 0 3.6312 -0.3271 -0.1394 N 0 0 0 0 0 0 -7.1080 -3.9424 -0.9238 H 0 0 0 0 0 0 -7.2075 -3.8067 0.8308 H 0 0 0 0 0 0 -8.1937 -2.7614 -0.1914 H 0 0 0 0 0 0 -6.2303 -1.5007 0.7117 H 0 0 0 0 0 0 -6.1304 -1.6370 -1.0507 H 0 0 0 0 0 0 -4.5647 -0.1575 -0.1861 H 0 0 0 0 0 0 -2.4537 1.0400 -0.1654 H 0 0 0 0 0 0 -0.3134 -2.6725 0.2426 H 0 0 0 0 0 0 -3.4448 -4.7550 0.2258 H 0 0 0 0 0 0 -0.6387 -4.7089 -0.9682 H 0 0 0 0 0 0 -1.7132 -6.0989 -0.8702 H 0 0 0 0 0 0 -2.1474 -4.7229 -1.8760 H 0 0 0 0 0 0 -2.3920 -4.3932 2.4311 H 0 0 0 0 0 0 -1.8591 -5.9020 1.7010 H 0 0 0 0 0 0 -0.7906 -4.5040 1.7072 H 0 0 0 0 0 0 -0.4862 2.1359 0.3155 H 0 0 0 0 0 0 3.7802 -1.2763 -0.4448 H 0 0 0 0 0 0 4.3690 0.3315 -0.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03868886 > -20.155 > 8.02705e-05 > 1 > ZINC03868886-2092 $$$$ ZINC03868887 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6438 -1.3944 8.1491 C 0 0 0 0 0 0 1.0484 -1.1192 6.7632 C 0 0 0 0 0 0 1.5595 0.1920 6.1498 C 0 0 0 0 0 0 0.9605 0.4493 4.7807 C 0 0 0 0 0 0 1.6126 -0.0111 3.6215 C 0 0 0 0 0 0 1.0523 0.2260 2.3521 C 0 0 0 0 0 0 -0.1717 0.9306 2.2198 C 0 0 0 0 0 0 -0.8211 1.3956 3.3904 C 0 0 0 0 0 0 -0.2564 1.1476 4.6588 C 0 0 0 0 0 0 -2.0872 2.1263 3.3238 C 0 0 0 0 0 0 -3.2948 1.7560 3.8673 C 0 0 0 0 0 0 -4.5510 2.9263 3.5716 S 0 0 0 0 0 0 -3.3667 3.9051 2.7280 C 0 0 0 0 0 0 -2.1505 3.3749 2.6902 N 0 0 0 0 0 0 -3.6852 5.1195 2.1637 N 0 0 0 0 0 0 -0.7809 1.1678 1.0040 O 0 0 0 0 0 0 -0.0705 0.8649 -0.1864 C 0 0 0 0 0 0 -0.9091 1.3403 -1.3738 C 0 0 0 0 0 0 1.2621 -2.3307 8.5571 H 0 0 0 0 0 0 2.7306 -1.4713 8.1042 H 0 0 0 0 0 0 1.3923 -0.5997 8.8522 H 0 0 0 0 0 0 -0.0394 -1.0873 6.8381 H 0 0 0 0 0 0 1.2856 -1.9499 6.0971 H 0 0 0 0 0 0 2.6469 0.1693 6.0655 H 0 0 0 0 0 0 1.3227 1.0315 6.8051 H 0 0 0 0 0 0 2.5444 -0.5523 3.7006 H 0 0 0 0 0 0 1.5809 -0.1522 1.4914 H 0 0 0 0 0 0 -0.7634 1.5080 5.5420 H 0 0 0 0 0 0 -3.5155 0.8533 4.4132 H 0 0 0 0 0 0 -4.6542 5.3292 1.9845 H 0 0 0 0 0 0 -3.0177 5.5080 1.5156 H 0 0 0 0 0 0 0.1007 -0.2097 -0.2643 H 0 0 0 0 0 0 0.8967 1.3701 -0.1943 H 0 0 0 0 0 0 -0.4053 1.1330 -2.3177 H 0 0 0 0 0 0 -1.8777 0.8405 -1.3909 H 0 0 0 0 0 0 -1.0885 2.4141 -1.3157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03868887 > -5.63763 > 0.000101342 > 1 > ZINC03868887-2093 $$$$ ZINC03868889 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.2431 4.4709 0.2261 C 0 0 0 0 0 0 -6.1135 3.4397 0.2254 C 0 0 0 0 0 0 -4.8828 4.1296 0.0739 O 0 0 0 0 0 0 -3.7117 3.4004 0.0468 C 0 0 0 0 0 0 -3.6628 1.9894 0.1584 C 0 0 0 0 0 0 -2.4312 1.3105 0.1223 C 0 0 0 0 0 0 -1.2228 2.0221 -0.0238 C 0 0 0 0 0 0 -1.2735 3.4289 -0.1360 C 0 0 0 0 0 0 -2.5075 4.1254 -0.1015 C 0 0 0 0 0 0 -2.6145 5.4975 -0.2068 O 0 0 0 0 0 0 -1.4287 6.2653 -0.3453 C 0 0 0 0 0 0 -1.8213 7.7411 -0.4307 C 0 0 0 0 0 0 0.0619 1.3071 -0.0677 C 0 0 0 0 0 0 0.2805 -0.0417 -0.2389 C 0 0 0 0 0 0 1.9711 -0.4645 -0.2246 S 0 0 0 0 0 0 2.3371 1.2298 0.0181 C 0 0 0 0 0 0 1.2661 2.0118 0.0793 N 0 0 0 0 0 0 3.6273 1.6939 0.1364 N 0 0 0 0 0 0 -8.2140 3.9891 0.3404 H 0 0 0 0 0 0 -7.1204 5.1808 1.0443 H 0 0 0 0 0 0 -7.2544 5.0353 -0.7066 H 0 0 0 0 0 0 -6.2599 2.7363 -0.5957 H 0 0 0 0 0 0 -6.1253 2.8824 1.1633 H 0 0 0 0 0 0 -4.5598 1.4019 0.2744 H 0 0 0 0 0 0 -2.4253 0.2355 0.2160 H 0 0 0 0 0 0 -0.3436 3.9624 -0.2524 H 0 0 0 0 0 0 -0.7711 6.1099 0.5115 H 0 0 0 0 0 0 -0.8907 5.9763 -1.2495 H 0 0 0 0 0 0 -0.9411 8.3747 -0.5385 H 0 0 0 0 0 0 -2.4730 7.9208 -1.2859 H 0 0 0 0 0 0 -2.3542 8.0539 0.4674 H 0 0 0 0 0 0 -0.4533 -0.8177 -0.3819 H 0 0 0 0 0 0 4.3768 1.0409 0.3034 H 0 0 0 0 0 0 3.7655 2.6355 0.4690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03868889 > -18.2988 > 9.78946e-05 > 1 > ZINC03868889-2094 $$$$ ZINC03868890 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9548 1.2717 -1.3656 C 0 0 0 0 0 0 -0.1051 0.8054 -0.1824 C 0 0 0 0 0 0 -0.7946 1.1362 1.0127 O 0 0 0 0 0 0 -0.1718 0.9083 2.2233 C 0 0 0 0 0 0 1.0459 0.1929 2.3499 C 0 0 0 0 0 0 1.6202 -0.0315 3.6152 C 0 0 0 0 0 0 0.9904 0.4504 4.7804 C 0 0 0 0 0 0 -0.2205 1.1615 4.6600 C 0 0 0 0 0 0 -0.7993 1.3968 3.3957 C 0 0 0 0 0 0 -2.0569 2.1419 3.3340 C 0 0 0 0 0 0 -3.2698 1.7800 3.8710 C 0 0 0 0 0 0 -4.5119 2.9673 3.5836 S 0 0 0 0 0 0 -3.3144 3.9405 2.7521 C 0 0 0 0 0 0 -2.1042 3.3969 2.7120 N 0 0 0 0 0 0 -3.6177 5.1638 2.1987 N 0 0 0 0 0 0 1.6055 0.2139 6.1528 C 0 0 0 0 0 0 1.6830 -1.2839 6.4839 C 0 0 0 0 0 0 2.9755 0.8962 6.2794 C 0 0 0 0 0 0 -1.1204 2.3484 -1.3227 H 0 0 0 0 0 0 -0.4671 1.0429 -2.3129 H 0 0 0 0 0 0 -1.9295 0.7835 -1.3609 H 0 0 0 0 0 0 0.0522 -0.2723 -0.2452 H 0 0 0 0 0 0 0.8678 1.2987 -0.2122 H 0 0 0 0 0 0 1.5600 -0.2022 1.4880 H 0 0 0 0 0 0 2.5487 -0.5785 3.6863 H 0 0 0 0 0 0 -0.7143 1.5456 5.5404 H 0 0 0 0 0 0 -3.5018 0.8744 4.4075 H 0 0 0 0 0 0 -4.5839 5.3860 2.0191 H 0 0 0 0 0 0 -2.9444 5.5507 1.5557 H 0 0 0 0 0 0 0.9495 0.6729 6.8943 H 0 0 0 0 0 0 0.6960 -1.7450 6.4342 H 0 0 0 0 0 0 2.3334 -1.8180 5.7911 H 0 0 0 0 0 0 2.0702 -1.4442 7.4904 H 0 0 0 0 0 0 2.8959 1.9665 6.0856 H 0 0 0 0 0 0 3.3848 0.7737 7.2824 H 0 0 0 0 0 0 3.6989 0.4854 5.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03868890 > -9.77173 > 8.45601e-05 > 1 > ZINC03868890-2095 $$$$ ZINC03868891 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7875 -0.8414 -0.2820 C 0 0 0 0 0 0 2.3398 -0.3481 -0.2992 C 0 0 0 0 0 0 2.3422 1.0452 -0.0263 O 0 0 0 0 0 0 1.1388 1.7239 -0.0114 C 0 0 0 0 0 0 -0.1106 1.0911 -0.2168 C 0 0 0 0 0 0 -1.3022 1.8359 -0.1881 C 0 0 0 0 0 0 -1.2818 3.2250 0.0395 C 0 0 0 0 0 0 -0.0392 3.8778 0.2529 C 0 0 0 0 0 0 1.1656 3.1207 0.2261 C 0 0 0 0 0 0 2.4026 3.7711 0.4415 C 0 0 0 0 0 0 2.4544 5.1556 0.6853 C 0 0 0 0 0 0 1.2663 5.9052 0.7170 C 0 0 0 0 0 0 0.0289 5.2704 0.5036 C 0 0 0 0 0 0 -2.5661 3.9284 0.0583 C 0 0 0 0 0 0 -3.5944 3.7666 0.9558 C 0 0 0 0 0 0 -4.9616 4.7867 0.6009 S 0 0 0 0 0 0 -4.0803 5.3945 -0.7870 C 0 0 0 0 0 0 -2.8731 4.8627 -0.9393 N 0 0 0 0 0 0 -4.6073 6.3412 -1.6353 N 0 0 0 0 0 0 3.8389 -1.9106 -0.4872 H 0 0 0 0 0 0 4.3833 -0.3254 -1.0352 H 0 0 0 0 0 0 4.2483 -0.6627 0.6896 H 0 0 0 0 0 0 1.7616 -0.8835 0.4555 H 0 0 0 0 0 0 1.8972 -0.5451 -1.2769 H 0 0 0 0 0 0 -0.1859 0.0310 -0.4011 H 0 0 0 0 0 0 -2.2462 1.3374 -0.3532 H 0 0 0 0 0 0 3.3251 3.2095 0.4217 H 0 0 0 0 0 0 3.4062 5.6402 0.8474 H 0 0 0 0 0 0 1.3020 6.9688 0.9029 H 0 0 0 0 0 0 -0.8664 5.8734 0.5315 H 0 0 0 0 0 0 -3.6202 3.1082 1.8095 H 0 0 0 0 0 0 -4.0010 6.7680 -2.3188 H 0 0 0 0 0 0 -5.4351 6.8529 -1.3731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03868891 > -4.34787 > 8.98672e-05 > 1 > ZINC03868891-2096 $$$$ ZINC03868892 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.8657 9.5156 -0.0269 C 0 0 0 0 0 0 2.2465 8.0344 -0.0240 C 0 0 0 0 0 0 1.0543 7.2731 0.0944 O 0 0 0 0 0 0 1.1329 5.8940 0.0578 C 0 0 0 0 0 0 2.3640 5.1950 0.0139 C 0 0 0 0 0 0 2.3894 3.7913 -0.0162 C 0 0 0 0 0 0 1.1886 3.0603 0.0051 C 0 0 0 0 0 0 1.2383 1.6506 -0.0130 C 0 0 0 0 0 0 0.0500 0.8990 0.0185 C 0 0 0 0 0 0 -1.1913 1.5572 0.0703 C 0 0 0 0 0 0 -1.2445 2.9640 0.0874 C 0 0 0 0 0 0 -0.0577 3.7383 0.0493 C 0 0 0 0 0 0 -0.0834 5.1620 0.0664 C 0 0 0 0 0 0 -1.3502 5.9076 0.1075 C 0 0 0 0 0 0 -1.7996 6.7468 1.1003 C 0 0 0 0 0 0 -3.3538 7.4467 0.7424 S 0 0 0 0 0 0 -3.3411 6.5648 -0.7716 C 0 0 0 0 0 0 -2.2557 5.8243 -0.9614 N 0 0 0 0 0 0 -4.3755 6.6428 -1.6761 N 0 0 0 0 0 0 2.7494 10.1470 -0.1176 H 0 0 0 0 0 0 1.2019 9.7443 -0.8611 H 0 0 0 0 0 0 1.3504 9.7875 0.8944 H 0 0 0 0 0 0 2.9149 7.8295 0.8136 H 0 0 0 0 0 0 2.7677 7.7877 -0.9504 H 0 0 0 0 0 0 3.3102 5.7125 0.0034 H 0 0 0 0 0 0 3.3392 3.2780 -0.0499 H 0 0 0 0 0 0 2.1886 1.1382 -0.0495 H 0 0 0 0 0 0 0.0906 -0.1804 0.0040 H 0 0 0 0 0 0 -2.1071 0.9845 0.0953 H 0 0 0 0 0 0 -2.2154 3.4349 0.1273 H 0 0 0 0 0 0 -1.2896 6.9985 2.0160 H 0 0 0 0 0 0 -5.0243 7.4105 -1.6032 H 0 0 0 0 0 0 -4.1981 6.2963 -2.6062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03868892 > 2.78878 > 6.20933e-05 > 1 > ZINC03868892-2097 $$$$ ZINC03868893 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6507 -0.7803 -0.0273 C 0 0 0 0 0 0 -2.4401 -0.0402 0.0292 O 0 0 0 0 0 0 -1.2380 -0.7228 0.0275 C 0 0 0 0 0 0 -1.1474 -2.1347 0.0245 C 0 0 0 0 0 0 0.1065 -2.7925 0.0227 C 0 0 0 0 0 0 1.2958 -2.0232 0.0212 C 0 0 0 0 0 0 1.2225 -0.6034 0.0366 C 0 0 0 0 0 0 -0.0460 0.0378 0.0377 C 0 0 0 0 0 0 -0.1180 1.4503 0.0531 C 0 0 0 0 0 0 1.0519 2.2302 0.0728 C 0 0 0 0 0 0 2.3083 1.6024 0.0789 C 0 0 0 0 0 0 2.3920 0.1982 0.0626 C 0 0 0 0 0 0 2.5870 -2.7265 0.0156 C 0 0 0 0 0 0 3.1072 -3.5379 0.9967 C 0 0 0 0 0 0 4.6695 -4.1854 0.5795 S 0 0 0 0 0 0 4.5611 -3.3214 -0.9411 C 0 0 0 0 0 0 3.4426 -2.6222 -1.0914 N 0 0 0 0 0 0 5.5588 -3.3720 -1.8877 N 0 0 0 0 0 0 0.2334 -4.1692 0.0262 O 0 0 0 0 0 0 -0.9308 -4.9683 -0.1233 C 0 0 0 0 0 0 -3.7052 -1.3889 -0.9309 H 0 0 0 0 0 0 -3.7695 -1.4180 0.8496 H 0 0 0 0 0 0 -4.4928 -0.0885 -0.0462 H 0 0 0 0 0 0 -2.0501 -2.7202 0.0280 H 0 0 0 0 0 0 -1.0759 1.9495 0.0513 H 0 0 0 0 0 0 0.9837 3.3083 0.0838 H 0 0 0 0 0 0 3.2108 2.1961 0.0940 H 0 0 0 0 0 0 3.3750 -0.2489 0.0669 H 0 0 0 0 0 0 2.6478 -3.7959 1.9372 H 0 0 0 0 0 0 6.2423 -4.1106 -1.8340 H 0 0 0 0 0 0 5.3346 -3.0372 -2.8120 H 0 0 0 0 0 0 -1.6032 -4.8560 0.7281 H 0 0 0 0 0 0 -1.4650 -4.7292 -1.0439 H 0 0 0 0 0 0 -0.6402 -6.0175 -0.1755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03868893 > 10.5381 > 0.000161717 > 1 > ZINC03868893-2098 $$$$ ZINC03868894 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.2397 5.6756 -1.4778 C 0 0 0 0 0 0 0.1690 6.1807 -0.4805 C 0 0 0 0 0 0 -1.0220 6.6618 -1.3381 C 0 0 0 0 0 0 0.8062 7.3745 0.2638 C 0 0 0 0 0 0 -0.2917 5.0936 0.5288 C 0 0 0 0 0 0 0.2585 3.7870 0.4809 C 0 0 0 0 0 0 -0.1318 2.7627 1.3785 C 0 0 0 0 0 0 -1.1029 3.0537 2.3657 C 0 0 0 0 0 0 -1.6557 4.3484 2.4227 C 0 0 0 0 0 0 -1.2721 5.3716 1.5225 C 0 0 0 0 0 0 -1.8180 6.6379 1.5837 O 0 0 0 0 0 0 -2.8470 6.9067 2.5256 C 0 0 0 0 0 0 -1.5473 2.0503 3.3502 C 0 0 0 0 0 0 -0.8348 1.0133 3.9096 C 0 0 0 0 0 0 -1.7643 0.0750 5.0451 S 0 0 0 0 0 0 -3.1166 1.1409 4.7314 C 0 0 0 0 0 0 -2.8594 2.0998 3.8501 N 0 0 0 0 0 0 -4.3353 0.9843 5.3518 N 0 0 0 0 0 0 0.3909 1.4843 1.3298 O 0 0 0 0 0 0 1.2638 1.1343 0.2654 C 0 0 0 0 0 0 0.8695 4.8502 -2.0872 H 0 0 0 0 0 0 1.5392 6.4632 -2.1703 H 0 0 0 0 0 0 2.1468 5.3481 -0.9683 H 0 0 0 0 0 0 -1.7988 7.1488 -0.7519 H 0 0 0 0 0 0 -0.7050 7.3849 -2.0899 H 0 0 0 0 0 0 -1.4889 5.8275 -1.8624 H 0 0 0 0 0 0 1.6435 7.0487 0.8817 H 0 0 0 0 0 0 1.1852 8.1221 -0.4334 H 0 0 0 0 0 0 0.1058 7.8911 0.9171 H 0 0 0 0 0 0 1.0005 3.5574 -0.2611 H 0 0 0 0 0 0 -2.3874 4.5356 3.1921 H 0 0 0 0 0 0 -3.1831 7.9362 2.4035 H 0 0 0 0 0 0 -3.7110 6.2589 2.3707 H 0 0 0 0 0 0 -2.4886 6.7983 3.5501 H 0 0 0 0 0 0 0.1911 0.7486 3.7091 H 0 0 0 0 0 0 -4.5401 0.1071 5.8039 H 0 0 0 0 0 0 -5.1217 1.4796 4.9613 H 0 0 0 0 0 0 1.5217 0.0784 0.3466 H 0 0 0 0 0 0 2.1935 1.7030 0.3090 H 0 0 0 0 0 0 0.7905 1.2826 -0.7062 H 0 0 0 0 0 0 1 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 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 19 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03868894 > -7.78649 > 3.47264e-05 > 1 > ZINC03868894-2099 $$$$ ZINC03874005 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -10.8356 2.8670 0.0039 C 0 0 0 0 0 0 -9.4087 2.4843 -0.3509 C 0 0 0 0 0 0 -8.3835 2.6688 0.5995 C 0 0 0 0 0 0 -7.0452 2.3280 0.3138 C 0 0 0 0 0 0 -6.7434 1.7884 -0.9647 C 0 0 0 0 0 0 -7.7631 1.6018 -1.9180 C 0 0 0 0 0 0 -9.0939 1.9470 -1.6176 C 0 0 0 0 0 0 -10.0508 1.7620 -2.5384 N 0 0 0 0 0 0 -5.0975 1.3347 -1.4068 S 0 0 0 0 0 0 -4.2024 1.7418 0.0529 C 0 0 0 0 0 0 -2.8660 1.5241 0.0885 C 0 0 0 0 0 0 -2.0234 1.8011 1.2141 C 0 0 0 0 0 0 -0.7381 1.5692 1.1955 N 0 3 0 0 0 0 0.0408 1.3916 -0.0584 C 0 0 0 0 0 0 0.0894 1.4548 2.4250 C 0 0 0 0 0 0 -2.6834 2.3502 2.3596 C 0 0 0 0 0 0 -4.0102 2.6002 2.4044 C 0 0 0 0 0 0 -4.8726 2.3095 1.2469 C 0 0 0 0 0 0 -6.1127 2.5569 1.3389 N 0 0 0 0 0 0 -11.4880 1.9957 -0.0598 H 0 0 0 0 0 0 -10.9049 3.2656 1.0161 H 0 0 0 0 0 0 -11.2052 3.6285 -0.6834 H 0 0 0 0 0 0 -8.6267 3.0802 1.5685 H 0 0 0 0 0 0 -7.5141 1.1903 -2.8847 H 0 0 0 0 0 0 -9.8583 1.3763 -3.4518 H 0 0 0 0 0 0 -11.0146 1.9977 -2.3492 H 0 0 0 0 0 0 -2.4154 1.0861 -0.7885 H 0 0 0 0 0 0 0.0884 0.3270 -0.2940 H 0 0 0 0 0 0 1.0484 1.7824 0.0937 H 0 0 0 0 0 0 -0.4213 1.9461 -0.8770 H 0 0 0 0 0 0 0.8820 0.7252 2.2495 H 0 0 0 0 0 0 0.5265 2.4301 2.6456 H 0 0 0 0 0 0 -0.5165 1.1066 3.2631 H 0 0 0 0 0 0 -2.0950 2.6076 3.2265 H 0 0 0 0 0 0 -4.4940 3.0279 3.2720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M CHG 1 13 1 M END > ZINC03874005 > 37.0189 > 4.1283e-05 > 1 > ZINC03874005-2100 $$$$ ZINC03874293 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.7409 1.0029 -0.3431 C 0 0 0 0 0 0 8.0093 2.3090 -0.0231 C 0 0 0 0 0 0 6.6257 2.0373 0.1112 O 0 0 0 0 0 0 5.7486 3.0524 0.2353 C 0 0 0 0 0 0 6.1039 4.2308 0.3145 O 0 0 0 0 0 0 4.3252 2.5855 0.2456 C 0 0 0 0 0 0 3.2976 3.3621 0.6810 C 0 0 0 0 0 0 2.0019 2.8633 0.6808 N 0 0 0 0 0 0 1.7632 1.5606 0.2900 C 0 0 0 0 0 0 2.6328 0.7118 -0.1413 N 0 0 0 0 0 0 4.0324 1.1520 -0.2692 C 0 0 1 0 0 0 4.6244 0.4842 0.3585 H 0 0 0 0 0 0 4.4623 0.9356 -1.7177 C 0 0 0 0 0 0 3.9044 1.7184 -2.7517 C 0 0 0 0 0 0 4.3162 1.5299 -4.0852 C 0 0 0 0 0 0 5.2895 0.5595 -4.3926 C 0 0 0 0 0 0 5.8470 -0.2261 -3.3644 C 0 0 0 0 0 0 5.4296 -0.0423 -2.0333 C 0 0 0 0 0 0 6.7955 -1.1636 -3.6479 O 0 0 0 0 0 0 0.0356 1.0650 0.4286 S 0 0 0 0 0 0 3.3992 4.7832 1.2195 C 0 0 0 0 0 0 8.3753 0.5687 -1.2746 H 0 0 0 0 0 0 9.8116 1.1737 -0.4518 H 0 0 0 0 0 0 8.5962 0.2677 0.4486 H 0 0 0 0 0 0 8.1728 3.0327 -0.8232 H 0 0 0 0 0 0 8.3910 2.7458 0.9007 H 0 0 0 0 0 0 1.2565 3.4579 1.0101 H 0 0 0 0 0 0 3.1556 2.4614 -2.5172 H 0 0 0 0 0 0 3.8848 2.1311 -4.8718 H 0 0 0 0 0 0 5.5989 0.4281 -5.4186 H 0 0 0 0 0 0 5.8633 -0.6478 -1.2510 H 0 0 0 0 0 0 6.9718 -1.2509 -4.5712 H 0 0 0 0 0 0 0.2083 -0.1816 -0.0223 H 0 0 0 0 0 0 3.7608 5.4583 0.4427 H 0 0 0 0 0 0 2.4398 5.1650 1.5690 H 0 0 0 0 0 0 4.0961 4.8246 2.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03874293 > 11_S_10_6_13_12 > 10.0385 > 6.27527e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC03874293-2101 $$$$ ZINC03877847 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.6166 -0.4818 -0.8285 C 0 0 0 0 0 0 -4.8069 0.8911 -0.6007 C 0 0 0 0 0 0 -3.6973 1.6961 -0.2468 C 0 0 0 0 0 0 -3.8169 3.0922 -0.0021 C 0 0 0 0 0 0 -2.6639 3.8459 0.3000 C 0 0 0 0 0 0 -1.4055 3.2326 0.3866 C 0 0 0 0 0 0 -1.2836 1.8479 0.1641 C 0 0 0 0 0 0 -2.4260 1.0661 -0.1567 C 0 0 0 0 0 0 -2.2611 -0.2637 -0.3772 N 0 0 0 0 0 0 -3.3264 -1.0133 -0.7000 C 0 0 0 0 0 0 -0.0867 1.2269 0.2441 N 0 0 0 0 0 0 1.2471 1.7788 0.4071 C 0 0 0 0 0 0 1.7314 2.4524 -0.8909 C 0 0 0 0 0 0 3.1539 3.0128 -0.7321 C 0 0 0 0 0 0 4.1373 1.9195 -0.2845 C 0 0 0 0 0 0 3.6541 1.2351 1.0043 C 0 0 0 0 0 0 2.2306 0.6786 0.8398 C 0 0 0 0 0 0 -5.1079 3.7970 -0.0523 N 0 3 0 0 0 0 -5.1484 4.8516 -0.6753 O 0 0 0 0 0 0 -6.0568 3.3206 0.5602 O 0 5 0 0 0 0 -5.4460 -1.1219 -1.0968 H 0 0 0 0 0 0 -5.8022 1.2946 -0.7094 H 0 0 0 0 0 0 -2.7550 4.9095 0.4748 H 0 0 0 0 0 0 -0.5414 3.8334 0.6272 H 0 0 0 0 0 0 -3.1438 -2.0654 -0.8660 H 0 0 0 0 0 0 -0.1749 0.2317 0.0464 H 0 0 0 0 0 0 1.2130 2.5250 1.2024 H 0 0 0 0 0 0 1.7147 1.7312 -1.7094 H 0 0 0 0 0 0 1.0551 3.2569 -1.1799 H 0 0 0 0 0 0 3.1471 3.8215 -0.0003 H 0 0 0 0 0 0 3.4875 3.4507 -1.6734 H 0 0 0 0 0 0 5.1283 2.3484 -0.1306 H 0 0 0 0 0 0 4.2430 1.1761 -1.0760 H 0 0 0 0 0 0 3.6726 1.9496 1.8282 H 0 0 0 0 0 0 4.3377 0.4308 1.2780 H 0 0 0 0 0 0 1.9027 0.2335 1.7802 H 0 0 0 0 0 0 2.2403 -0.1255 0.1024 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 8 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 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 12 1 0 0 0 11 26 1 0 0 0 12 17 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 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 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03877847 > -15.3355 > 7.63871e-05 > 1 > ZINC03877847-2102 $$$$ ZINC03878190 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.3625 10.0974 -1.0224 C 0 0 0 0 0 0 -1.9317 9.5762 0.2123 C 0 0 0 0 0 0 -1.8181 8.1839 0.3893 C 0 0 0 0 0 0 -2.1495 7.3041 -0.6677 C 0 0 0 0 0 0 -2.5902 7.8325 -1.9025 C 0 0 0 0 0 0 -2.6879 9.2269 -2.0800 C 0 0 0 0 0 0 -2.9339 7.0072 -2.9067 N 0 0 0 0 0 0 -1.9913 5.8975 -0.5925 N 0 0 0 0 0 0 -1.9949 5.0904 0.4796 C 0 0 0 0 0 0 -2.1790 5.4914 1.6279 O 0 0 0 0 0 0 -1.7787 3.5773 0.2339 C 0 0 0 0 0 0 -1.5704 3.2216 -1.2701 C 0 0 0 0 0 0 -1.3600 1.7016 -1.4373 C 0 0 0 0 0 0 -0.1120 1.2628 -0.6434 C 0 0 0 0 0 0 -0.3186 1.5873 0.8505 C 0 0 0 0 0 0 -0.5294 3.1068 1.0274 C 0 0 0 0 0 0 -1.5560 0.8316 1.3781 C 0 0 0 0 0 0 -2.8008 1.2736 0.5809 C 0 0 0 0 0 0 -2.6004 0.9481 -0.9137 C 0 0 0 0 0 0 -3.0124 2.7930 0.7581 C 0 0 0 0 0 0 -2.4429 11.1660 -1.1588 H 0 0 0 0 0 0 -1.6773 10.2430 1.0236 H 0 0 0 0 0 0 -1.4603 7.8084 1.3365 H 0 0 0 0 0 0 -3.0188 9.6428 -3.0201 H 0 0 0 0 0 0 -3.4767 6.2057 -2.6208 H 0 0 0 0 0 0 -3.3293 7.4559 -3.7202 H 0 0 0 0 0 0 -1.9012 5.4546 -1.4929 H 0 0 0 0 0 0 -0.7052 3.7504 -1.6742 H 0 0 0 0 0 0 -2.4329 3.5303 -1.8628 H 0 0 0 0 0 0 -1.2155 1.4693 -2.4932 H 0 0 0 0 0 0 0.0649 0.1946 -0.7766 H 0 0 0 0 0 0 0.7768 1.7698 -1.0214 H 0 0 0 0 0 0 0.5620 1.2768 1.4142 H 0 0 0 0 0 0 -0.6407 3.3403 2.0880 H 0 0 0 0 0 0 0.3570 3.6478 0.6928 H 0 0 0 0 0 0 -1.6968 1.0327 2.4412 H 0 0 0 0 0 0 -1.4099 -0.2456 1.2868 H 0 0 0 0 0 0 -3.6765 0.7409 0.9539 H 0 0 0 0 0 0 -3.4860 1.2300 -1.4848 H 0 0 0 0 0 0 -2.4761 -0.1268 -1.0523 H 0 0 0 0 0 0 -3.9138 3.1084 0.2307 H 0 0 0 0 0 0 -3.1877 3.0177 1.8120 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 8 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 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 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC03878190 > 14.3833 > 0.00021567 > 1 > ZINC03878190-2103 $$$$ ZINC03878696 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.3324 4.0652 7.5704 C 0 0 0 0 0 0 6.7314 3.4769 6.2905 C 0 0 0 0 0 0 5.8976 4.4451 5.6753 O 0 0 0 0 0 0 5.2685 4.1343 4.5363 C 0 0 0 0 0 0 5.3630 3.0490 3.9658 O 0 0 0 0 0 0 4.5314 5.2399 4.1493 N 0 0 0 0 0 0 3.7081 5.4056 3.0018 C 0 0 0 0 0 0 3.2732 6.7139 2.7052 C 0 0 0 0 0 0 2.4516 6.9578 1.5885 C 0 0 0 0 0 0 2.0470 5.8934 0.7573 C 0 0 0 0 0 0 2.4604 4.5812 1.0546 C 0 0 0 0 0 0 3.2905 4.3383 2.1689 C 0 0 0 0 0 0 2.0820 3.5588 0.2715 N 0 0 0 0 0 0 0.8679 3.1040 -0.0858 C 0 0 0 0 0 0 0.7102 1.7033 -0.1568 C 0 0 0 0 0 0 -0.5239 1.1327 -0.5157 C 0 0 0 0 0 0 -1.6180 1.9632 -0.8087 C 0 0 0 0 0 0 -1.4701 3.3604 -0.7447 C 0 0 0 0 0 0 -0.2358 3.9504 -0.3905 C 0 0 0 0 0 0 -0.1971 5.4796 -0.3629 C 0 0 0 0 0 0 1.1774 6.1585 -0.4558 C 0 0 0 0 0 0 7.9787 3.3391 8.0635 H 0 0 0 0 0 0 7.9296 4.9507 7.3520 H 0 0 0 0 0 0 6.5510 4.3503 8.2751 H 0 0 0 0 0 0 6.1505 2.5831 6.5232 H 0 0 0 0 0 0 7.5252 3.1819 5.6025 H 0 0 0 0 0 0 4.6425 6.0324 4.7600 H 0 0 0 0 0 0 3.5719 7.5448 3.3274 H 0 0 0 0 0 0 2.1366 7.9677 1.3723 H 0 0 0 0 0 0 3.5857 3.3227 2.3800 H 0 0 0 0 0 0 2.7457 2.8028 0.3371 H 0 0 0 0 0 0 1.5370 1.0464 0.0698 H 0 0 0 0 0 0 -0.6295 0.0589 -0.5626 H 0 0 0 0 0 0 -2.5694 1.5305 -1.0825 H 0 0 0 0 0 0 -2.3200 3.9866 -0.9726 H 0 0 0 0 0 0 -0.7001 5.8102 0.5461 H 0 0 0 0 0 0 -0.8030 5.8397 -1.1945 H 0 0 0 0 0 0 1.0415 7.2334 -0.5727 H 0 0 0 0 0 0 1.7027 5.8181 -1.3491 H 0 0 0 0 0 0 1 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 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 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 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03878696 > -8.09742 > 0.000111328 > 1 > ZINC03878696-2104 $$$$ 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 > ZINC03880449-2105 $$$$ ZINC03882740 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -2.8090 3.2526 -6.4921 C 0 0 0 0 0 0 -2.3794 2.8669 -5.1104 C 0 0 0 0 0 0 -1.0972 2.3860 -4.7136 C 0 0 0 0 0 0 -1.1734 2.2060 -3.3531 C 0 0 0 0 0 0 -0.3069 1.7837 -2.4128 N 0 0 0 0 0 0 -0.7397 1.7235 -1.1585 C 0 0 0 0 0 0 -2.0430 2.0751 -0.7577 C 0 0 0 0 0 0 -2.9202 2.5088 -1.7228 C 0 0 0 0 0 0 -2.4918 2.5739 -3.0141 N 0 0 0 0 0 0 -3.2253 2.9713 -4.1087 N 0 0 0 0 0 0 -4.1824 2.8697 -1.4347 N 0 0 0 0 0 0 -2.2439 1.9085 0.7249 C 0 0 0 0 0 0 -0.8247 1.6072 1.2549 C 0 0 0 0 0 0 0.0650 1.2771 0.0331 C 0 0 0 0 0 0 0.0750 2.1347 -5.5593 C 0 0 0 0 0 0 1.3578 2.5601 -5.1499 C 0 0 0 0 0 0 2.4828 2.3236 -5.9632 C 0 0 0 0 0 0 2.3357 1.6564 -7.1938 C 0 0 0 0 0 0 1.0616 1.2234 -7.6070 C 0 0 0 0 0 0 -0.0626 1.4606 -6.7927 C 0 0 0 0 0 0 -3.1683 2.3866 -7.0470 H 0 0 0 0 0 0 -3.6144 3.9870 -6.4696 H 0 0 0 0 0 0 -1.9852 3.6922 -7.0544 H 0 0 0 0 0 0 -4.7783 3.0645 -2.2305 H 0 0 0 0 0 0 -4.6222 2.6206 -0.5650 H 0 0 0 0 0 0 -2.6700 2.8074 1.1728 H 0 0 0 0 0 0 -2.9215 1.0731 0.9050 H 0 0 0 0 0 0 -0.8095 0.8272 2.0165 H 0 0 0 0 0 0 -0.4369 2.5140 1.7209 H 0 0 0 0 0 0 0.2472 0.2050 -0.0452 H 0 0 0 0 0 0 1.0274 1.7882 0.0725 H 0 0 0 0 0 0 1.4865 3.0712 -4.2066 H 0 0 0 0 0 0 3.4589 2.6536 -5.6395 H 0 0 0 0 0 0 3.1989 1.4733 -7.8170 H 0 0 0 0 0 0 0.9460 0.7049 -8.5474 H 0 0 0 0 0 0 -1.0306 1.1103 -7.1181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03882740 > 17.1747 > 0.000132506 > 1 > ZINC03882740-2106 $$$$ ZINC03883435 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.4882 -1.3555 1.3131 C 0 0 0 0 0 0 7.8369 -1.9075 0.0298 C 0 0 0 0 0 0 7.9933 -3.4436 0.0470 C 0 0 0 0 0 0 8.5958 -1.3729 -1.2007 C 0 0 0 0 0 0 6.3670 -1.4551 -0.0368 C 0 0 0 0 0 0 6.0627 -0.0741 -0.0588 C 0 0 0 0 0 0 4.7302 0.3752 -0.1233 C 0 0 0 0 0 0 3.6642 -0.5449 -0.1696 C 0 0 0 0 0 0 3.9583 -1.9229 -0.1433 C 0 0 0 0 0 0 5.2907 -2.3744 -0.0799 C 0 0 0 0 0 0 2.2843 -0.0738 -0.2263 C 0 0 0 0 0 0 1.2883 -0.2752 -1.1677 C 0 0 0 0 0 0 0.0804 0.3494 -0.8093 N 0 0 0 0 0 0 0.1644 1.0030 0.3400 C 0 0 0 0 0 0 1.7356 0.9149 1.1054 S 0 0 0 0 0 0 -0.8875 1.6963 0.8951 N 0 0 0 0 0 0 1.4316 -1.0274 -2.4199 C 0 0 0 0 0 0 2.4788 -1.5195 -2.8436 O 0 0 0 0 0 0 0.2694 -1.1413 -3.0948 O 0 0 0 0 0 0 0.2415 -1.8344 -4.3293 C 0 0 0 0 0 0 7.9581 -1.7014 2.2013 H 0 0 0 0 0 0 9.5261 -1.6772 1.4042 H 0 0 0 0 0 0 8.4885 -0.2659 1.3386 H 0 0 0 0 0 0 7.5781 -3.9005 -0.8521 H 0 0 0 0 0 0 9.0432 -3.7344 0.0946 H 0 0 0 0 0 0 7.5011 -3.8889 0.9125 H 0 0 0 0 0 0 8.5987 -0.2839 -1.2414 H 0 0 0 0 0 0 9.6374 -1.6954 -1.1989 H 0 0 0 0 0 0 8.1428 -1.7313 -2.1260 H 0 0 0 0 0 0 6.8546 0.6588 -0.0282 H 0 0 0 0 0 0 4.5280 1.4362 -0.1409 H 0 0 0 0 0 0 3.1562 -2.6454 -0.1770 H 0 0 0 0 0 0 5.4560 -3.4399 -0.0682 H 0 0 0 0 0 0 -1.8081 1.5688 0.5036 H 0 0 0 0 0 0 -0.8393 2.0004 1.8552 H 0 0 0 0 0 0 -0.7698 -1.8287 -4.7353 H 0 0 0 0 0 0 0.9035 -1.3610 -5.0555 H 0 0 0 0 0 0 0.5516 -2.8721 -4.1995 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03883435 > -8.58951 > 7.22823e-05 > 1 > ZINC03883435-2107 $$$$ ZINC03883463 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.6892 -3.2717 0.0278 C 0 0 0 0 0 0 -3.4093 -2.4620 0.0156 C 0 0 0 0 0 0 -3.3250 -1.2587 0.7435 C 0 0 0 0 0 0 -2.1343 -0.5065 0.7285 C 0 0 0 0 0 0 -1.0126 -0.9439 -0.0114 C 0 0 0 0 0 0 -1.1100 -2.1479 -0.7449 C 0 0 0 0 0 0 -2.2990 -2.9029 -0.7314 C 0 0 0 0 0 0 0.2272 -0.1506 -0.0076 C 0 0 0 0 0 0 1.5907 -0.5747 -0.0072 C 0 0 0 0 0 0 2.2986 0.5982 -0.0080 C 0 0 0 0 0 0 1.3914 1.6560 -0.0016 N 0 0 0 0 0 0 0.1308 1.1707 0.0042 N 0 0 0 0 0 0 1.6035 3.1217 0.0034 C 0 0 0 0 0 0 0.2618 3.8978 0.0062 C 0 0 0 0 0 0 2.3746 3.5373 1.2728 C 0 0 0 0 0 0 2.3741 3.5467 -1.2632 C 0 0 0 0 0 0 3.6743 0.8214 -0.0095 N 0 0 0 0 0 0 2.0997 -1.8974 0.0061 C 0 0 0 0 0 0 2.5167 -2.9777 0.0146 N 0 0 0 0 0 0 -5.3410 -2.9564 -0.7872 H 0 0 0 0 0 0 -4.4785 -4.3348 -0.0915 H 0 0 0 0 0 0 -5.2251 -3.1392 0.9681 H 0 0 0 0 0 0 -4.1710 -0.9053 1.3151 H 0 0 0 0 0 0 -2.0799 0.4157 1.2894 H 0 0 0 0 0 0 -0.2762 -2.5005 -1.3334 H 0 0 0 0 0 0 -2.3540 -3.8204 -1.2996 H 0 0 0 0 0 0 -0.3381 3.6589 0.8855 H 0 0 0 0 0 0 0.4210 4.9762 0.0084 H 0 0 0 0 0 0 -0.3392 3.6626 -0.8735 H 0 0 0 0 0 0 3.3729 3.1055 1.3167 H 0 0 0 0 0 0 2.4930 4.6198 1.3283 H 0 0 0 0 0 0 1.8436 3.2206 2.1715 H 0 0 0 0 0 0 1.8433 3.2356 -2.1639 H 0 0 0 0 0 0 2.4912 4.6297 -1.3114 H 0 0 0 0 0 0 3.3730 3.1167 -1.3103 H 0 0 0 0 0 0 4.3597 0.0789 -0.0090 H 0 0 0 0 0 0 4.0675 1.7507 -0.0059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 3 0 0 0 M END > ZINC03883463 > 25.585 > 0.000211271 > 1 > ZINC03883463-2108 $$$$ ZINC03885633 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.4819 -2.7871 4.6235 C 0 0 0 0 0 0 0.4009 -1.6489 3.6276 C 0 0 0 0 0 0 1.4996 -0.7847 3.4482 C 0 0 0 0 0 0 1.4211 0.2756 2.5246 C 0 0 0 0 0 0 0.2477 0.4845 1.7668 C 0 0 0 0 0 0 -0.8512 -0.3817 1.9579 C 0 0 0 0 0 0 -0.7769 -1.4424 2.8818 C 0 0 0 0 0 0 0.1640 1.5834 0.7948 C 0 0 0 0 0 0 1.1342 2.0818 -0.0561 C 0 0 0 0 0 0 0.5558 3.4368 -0.9972 S 0 0 0 0 0 0 -0.9989 3.2604 -0.2153 C 0 0 0 0 0 0 -1.0510 2.2755 0.6715 N 0 0 0 0 0 0 -2.0671 4.0820 -0.5040 N 0 0 0 0 0 0 2.5046 1.6307 -0.2842 C 0 0 0 0 0 0 2.7865 0.2604 -0.4751 C 0 0 0 0 0 0 4.1069 -0.1803 -0.6866 C 0 0 0 0 0 0 5.1661 0.7482 -0.7137 C 0 0 0 0 0 0 4.8949 2.1178 -0.5245 C 0 0 0 0 0 0 3.5728 2.5540 -0.3122 C 0 0 0 0 0 0 6.5875 0.2762 -0.9382 C 0 0 0 0 0 0 0.1396 -2.4537 5.6034 H 0 0 0 0 0 0 -0.1403 -3.6252 4.3084 H 0 0 0 0 0 0 1.5064 -3.1473 4.7209 H 0 0 0 0 0 0 2.4064 -0.9282 4.0178 H 0 0 0 0 0 0 2.2694 0.9327 2.3992 H 0 0 0 0 0 0 -1.7580 -0.2304 1.3899 H 0 0 0 0 0 0 -1.6289 -2.0935 3.0141 H 0 0 0 0 0 0 -1.9232 4.9311 -1.0283 H 0 0 0 0 0 0 -2.8744 4.0512 0.0997 H 0 0 0 0 0 0 1.9844 -0.4637 -0.4570 H 0 0 0 0 0 0 4.2999 -1.2340 -0.8269 H 0 0 0 0 0 0 5.6983 2.8401 -0.5393 H 0 0 0 0 0 0 3.3829 3.6070 -0.1635 H 0 0 0 0 0 0 7.0610 0.0424 0.0156 H 0 0 0 0 0 0 6.6066 -0.6190 -1.5604 H 0 0 0 0 0 0 7.1790 1.0443 -1.4372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03885633 > -0.742065 > 0.000126135 > 1 > ZINC03885633-2109 $$$$ ZINC03886022 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -8.0480 4.9713 -2.6873 C 0 0 0 0 0 0 -8.0508 4.3446 -3.9521 C 0 0 0 0 0 0 -6.9154 3.6348 -4.4006 C 0 0 0 0 0 0 -5.7649 3.5428 -3.5908 C 0 0 0 0 0 0 -5.7863 4.1810 -2.3186 C 0 0 0 0 0 0 -6.9092 4.8922 -1.8602 C 0 0 0 0 0 0 -4.5388 3.9042 -1.7936 N 0 0 0 0 0 0 -4.1402 4.2113 -0.9233 H 0 0 0 0 0 0 -3.8640 3.1675 -2.6992 C 0 0 0 0 0 0 -4.5543 2.9137 -3.8152 N 0 0 0 0 0 0 -2.4939 2.6857 -2.4758 C 0 0 0 0 0 0 -2.1832 1.8728 -1.3315 C 0 0 0 0 0 0 -0.8554 1.5306 -1.2661 C 0 0 0 0 0 0 0.0525 2.1864 -2.5939 S 0 0 0 0 0 0 -1.3800 2.9230 -3.2551 C 0 0 0 0 0 0 -1.2729 3.6484 -4.4351 N 0 0 0 0 0 0 -0.2210 0.6870 -0.2094 C 0 0 0 0 0 0 -1.1381 0.5189 1.0146 C 0 0 0 0 0 0 -2.5995 0.2683 0.5950 C 0 0 0 0 0 0 -3.1606 1.4091 -0.2797 C 0 0 0 0 0 0 -8.9230 5.5140 -2.3544 H 0 0 0 0 0 0 -8.9271 4.4089 -4.5827 H 0 0 0 0 0 0 -6.9109 3.1548 -5.3665 H 0 0 0 0 0 0 -6.9041 5.3716 -0.8934 H 0 0 0 0 0 0 -2.1270 3.8005 -4.9584 H 0 0 0 0 0 0 -0.4576 3.5416 -5.0206 H 0 0 0 0 0 0 0.0012 -0.2934 -0.6325 H 0 0 0 0 0 0 0.7355 1.1147 0.0937 H 0 0 0 0 0 0 -0.7712 -0.2858 1.6528 H 0 0 0 0 0 0 -1.1011 1.4289 1.6149 H 0 0 0 0 0 0 -3.2334 0.1187 1.4696 H 0 0 0 0 0 0 -2.6383 -0.6626 0.0272 H 0 0 0 0 0 0 -3.4174 2.2487 0.3662 H 0 0 0 0 0 0 -4.0951 1.0835 -0.7392 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03886022 > 31.4991 > 0.000133698 > 1 > ZINC03886022-2110 $$$$ ZINC03886022 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -8.2609 4.7189 -2.8126 C 0 0 0 0 0 0 -7.8662 5.0100 -4.1360 C 0 0 0 0 0 0 -6.5764 4.6830 -4.6085 C 0 0 0 0 0 0 -5.7226 4.0609 -3.7034 C 0 0 0 0 0 0 -6.1152 3.7697 -2.3803 C 0 0 0 0 0 0 -7.3835 4.0882 -1.9029 C 0 0 0 0 0 0 -5.0219 3.1591 -1.7660 N 0 0 0 0 0 0 -4.9685 2.8375 -0.8100 H 0 0 0 0 0 0 -3.9924 3.0602 -2.6569 C 0 0 0 0 0 0 -2.6427 2.5026 -2.4721 C 0 0 0 0 0 0 -2.2057 1.8248 -1.2765 C 0 0 0 0 0 0 -0.8922 1.4269 -1.3544 C 0 0 0 0 0 0 -0.1611 1.8396 -2.8737 S 0 0 0 0 0 0 -1.6428 2.5625 -3.4227 C 0 0 0 0 0 0 -1.6876 3.1161 -4.7012 N 0 0 0 0 0 0 -0.1214 0.7183 -0.2882 C 0 0 0 0 0 0 -0.8203 0.8147 1.0761 C 0 0 0 0 0 0 -2.3322 0.5639 0.9412 C 0 0 0 0 0 0 -3.0123 1.5563 -0.0256 C 0 0 0 0 0 0 -9.2605 4.9878 -2.4912 H 0 0 0 0 0 0 -8.5703 5.4956 -4.8017 H 0 0 0 0 0 0 -6.2852 4.9118 -5.6250 H 0 0 0 0 0 0 -7.7042 3.8745 -0.8923 H 0 0 0 0 0 0 -0.9820 3.8448 -4.7649 H 0 0 0 0 0 0 -1.3656 2.4171 -5.3652 H 0 0 0 0 0 0 -0.0137 -0.3308 -0.5677 H 0 0 0 0 0 0 0.8903 1.1207 -0.2180 H 0 0 0 0 0 0 -0.3695 0.1139 1.7803 H 0 0 0 0 0 0 -0.6633 1.8110 1.4922 H 0 0 0 0 0 0 -2.8154 0.5945 1.9187 H 0 0 0 0 0 0 -2.4735 -0.4514 0.5665 H 0 0 0 0 0 0 -3.1727 2.4949 0.5065 H 0 0 0 0 0 0 -3.9951 1.1562 -0.2738 H 0 0 0 0 0 0 -4.4136 3.6119 -3.8238 N 0 3 0 0 0 0 -3.7701 3.6568 -4.6154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03886022 > 45.6217 > 6.90001e-05 > 1 > ZINC03886022-2111 $$$$ ZINC03887063 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -9.1515 -0.9069 0.0858 C 0 0 0 0 0 0 -7.6394 -0.9940 0.0718 C 0 0 0 0 0 0 -6.9653 -1.4036 -1.0980 C 0 0 0 0 0 0 -5.5591 -1.4863 -1.1105 C 0 0 0 0 0 0 -4.8254 -1.1614 0.0474 C 0 0 0 0 0 0 -5.4953 -0.7532 1.2175 C 0 0 0 0 0 0 -6.9015 -0.6705 1.2299 C 0 0 0 0 0 0 -3.4172 -1.2434 0.0362 N 0 0 0 0 0 0 -2.6889 -2.4231 0.1505 C 0 0 0 0 0 0 -1.3627 -2.0976 0.1048 C 0 0 0 0 0 0 -1.2753 -0.6859 -0.0310 C 0 0 0 0 0 0 -2.5427 -0.1664 -0.0866 C 0 0 0 0 0 0 -3.0275 1.2446 -0.2454 C 0 0 0 0 0 0 -0.0010 0.0394 -0.1073 C 0 0 0 0 0 0 1.2477 -0.4945 -0.3248 C 0 0 0 0 0 0 2.5081 0.7081 -0.3345 S 0 0 0 0 0 0 1.2791 1.9180 -0.0299 C 0 0 0 0 0 0 0.0485 1.4300 0.0657 N 0 0 0 0 0 0 1.5808 3.2546 0.1029 N 0 0 0 0 0 0 -3.3511 -3.7550 0.3006 C 0 0 0 0 0 0 -9.5803 -1.8593 0.3984 H 0 0 0 0 0 0 -9.4910 -0.1339 0.7760 H 0 0 0 0 0 0 -9.5373 -0.6646 -0.9048 H 0 0 0 0 0 0 -7.5212 -1.6548 -1.9897 H 0 0 0 0 0 0 -5.0388 -1.7960 -2.0050 H 0 0 0 0 0 0 -4.9261 -0.5051 2.1015 H 0 0 0 0 0 0 -7.4081 -0.3579 2.1315 H 0 0 0 0 0 0 -0.5442 -2.7981 0.1740 H 0 0 0 0 0 0 -2.4446 1.7680 -1.0031 H 0 0 0 0 0 0 -4.0709 1.2966 -0.5541 H 0 0 0 0 0 0 -2.9235 1.7914 0.6914 H 0 0 0 0 0 0 1.4951 -1.5305 -0.4867 H 0 0 0 0 0 0 0.8706 3.8538 0.4935 H 0 0 0 0 0 0 2.5372 3.5236 0.2717 H 0 0 0 0 0 0 -3.9194 -4.0099 -0.5939 H 0 0 0 0 0 0 -2.6139 -4.5409 0.4644 H 0 0 0 0 0 0 -4.0352 -3.7569 1.1496 H 0 0 0 0 0 0 1 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 20 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 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 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03887063 > -17.7636 > 0.000107248 > 1 > ZINC03887063-2112 $$$$ ZINC03887961 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1568 -0.8844 -0.2895 C 0 0 0 0 0 0 0.0543 -0.0208 -0.1390 C 0 0 0 0 0 0 1.3719 -0.3783 -0.1056 C 0 0 0 0 0 0 2.1322 0.8101 0.0433 C 0 0 0 0 0 0 1.2760 1.8769 0.1231 C 0 0 0 0 0 0 -0.0174 1.3652 -0.0030 N 0 0 0 0 0 0 -1.2465 2.1536 -0.0020 C 0 0 0 0 0 0 -1.7749 2.4287 1.4185 C 0 0 1 0 0 0 -0.9744 2.8168 2.0513 H 0 0 0 0 0 0 -2.9702 3.3786 1.4651 C 0 0 0 0 0 0 -3.6754 3.0089 2.7634 C 0 0 0 0 0 0 -3.0394 1.6771 3.1705 C 0 0 0 0 0 0 -2.3101 1.2627 2.0256 O 0 0 0 0 0 0 1.5565 3.3397 0.3044 C 0 0 0 0 0 0 3.5987 0.8228 0.1113 C 0 0 0 0 0 0 4.4251 -0.2382 0.3987 C 0 0 0 0 0 0 6.1136 0.1885 0.3670 S 0 0 0 0 0 0 5.6358 1.8203 -0.0530 C 0 0 0 0 0 0 4.3236 1.9940 -0.1525 N 0 0 0 0 0 0 6.5548 2.8231 -0.2658 N 0 0 0 0 0 0 -1.6947 -0.6493 -1.2075 H 0 0 0 0 0 0 -0.8787 -1.9375 -0.3298 H 0 0 0 0 0 0 -1.8382 -0.7578 0.5512 H 0 0 0 0 0 0 1.7487 -1.3864 -0.1910 H 0 0 0 0 0 0 -1.0536 3.0918 -0.5216 H 0 0 0 0 0 0 -2.0057 1.6449 -0.5948 H 0 0 0 0 0 0 -2.6722 4.4267 1.4256 H 0 0 0 0 0 0 -3.6352 3.1856 0.6222 H 0 0 0 0 0 0 -4.7494 2.9060 2.6048 H 0 0 0 0 0 0 -3.5208 3.7613 3.5376 H 0 0 0 0 0 0 -3.7773 0.9287 3.4612 H 0 0 0 0 0 0 -2.3499 1.8173 4.0046 H 0 0 0 0 0 0 2.3991 3.4890 0.9794 H 0 0 0 0 0 0 1.8106 3.8009 -0.6498 H 0 0 0 0 0 0 0.7154 3.8804 0.7332 H 0 0 0 0 0 0 4.1300 -1.2471 0.6355 H 0 0 0 0 0 0 6.2268 3.6563 -0.7282 H 0 0 0 0 0 0 7.5157 2.5693 -0.4325 H 0 0 0 0 0 0 1 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 15 1 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 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 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 > ZINC03887961 > 8_R_13_7_10_9 > -2.46961 > 9.29621e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03887961-2113 $$$$ ZINC03888352 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -0.0328 1.4418 0.1856 C 0 0 0 0 0 0 -0.0464 0.0387 0.3077 C 0 0 0 0 0 0 1.1584 -0.6672 0.1507 C 0 0 0 0 0 0 2.3895 -0.0072 -0.1276 C 0 0 0 0 0 0 2.3776 1.3992 -0.2453 C 0 0 0 0 0 0 1.1741 2.1183 -0.0897 C 0 0 0 0 0 0 1.1702 3.4511 -0.2027 N 0 0 0 0 0 0 3.4303 -0.9154 -0.2377 N 0 0 0 0 0 0 0.9132 -2.7982 0.3766 H 0 0 0 0 0 0 2.8291 -2.0876 -0.0294 C 0 0 0 0 0 0 1.5048 -2.0042 0.2023 N 0 0 0 0 0 0 3.5615 -3.4082 -0.0488 C 0 0 0 0 0 0 4.6656 -3.4165 1.0396 C 0 0 0 0 0 0 5.4496 -4.7468 1.0089 C 0 0 0 0 0 0 4.4873 -5.9202 1.2844 C 0 0 0 0 0 0 3.3926 -5.9427 0.1978 C 0 0 0 0 0 0 2.6111 -4.6110 0.2251 C 0 0 0 0 0 0 4.0414 -6.1311 -1.1889 C 0 0 0 0 0 0 5.0044 -4.9574 -1.4607 C 0 0 0 0 0 0 6.1035 -4.9280 -0.3774 C 0 0 0 0 0 0 4.2194 -3.6276 -1.4354 C 0 0 0 0 0 0 -0.9557 1.9920 0.3051 H 0 0 0 0 0 0 -0.9686 -0.4785 0.5181 H 0 0 0 0 0 0 3.3099 1.8961 -0.4558 H 0 0 0 0 0 0 0.3242 3.9920 -0.0963 H 0 0 0 0 0 0 2.0107 3.9753 -0.3989 H 0 0 0 0 0 0 5.3514 -2.5827 0.8809 H 0 0 0 0 0 0 4.2239 -3.2590 2.0242 H 0 0 0 0 0 0 6.2256 -4.7262 1.7751 H 0 0 0 0 0 0 4.0396 -5.8187 2.2740 H 0 0 0 0 0 0 5.0342 -6.8642 1.2911 H 0 0 0 0 0 0 2.7084 -6.7697 0.3917 H 0 0 0 0 0 0 2.1262 -4.4967 1.1956 H 0 0 0 0 0 0 1.8167 -4.6432 -0.5217 H 0 0 0 0 0 0 4.5797 -7.0792 -1.2299 H 0 0 0 0 0 0 3.2756 -6.1801 -1.9643 H 0 0 0 0 0 0 5.4656 -5.0857 -2.4407 H 0 0 0 0 0 0 6.8055 -4.1160 -0.5732 H 0 0 0 0 0 0 6.6864 -5.8496 -0.4039 H 0 0 0 0 0 0 3.4592 -3.6207 -2.2174 H 0 0 0 0 0 0 4.8927 -2.7997 -1.6635 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 7 26 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03888352 > 6.4825 > 0.000160458 > 1 > ZINC03888352-2114 $$$$ ZINC03888352 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -0.0328 1.4418 0.1856 C 0 0 0 0 0 0 -0.0464 0.0387 0.3077 C 0 0 0 0 0 0 1.1584 -0.6672 0.1507 C 0 0 0 0 0 0 2.3895 -0.0072 -0.1276 C 0 0 0 0 0 0 2.3776 1.3992 -0.2453 C 0 0 0 0 0 0 1.1741 2.1183 -0.0897 C 0 0 0 0 0 0 1.1702 3.4511 -0.2027 N 0 0 0 0 0 0 3.4303 -0.9154 -0.2377 N 0 0 0 0 0 0 0.9132 -2.7982 0.3766 H 0 0 0 0 0 0 2.8291 -2.0876 -0.0294 C 0 0 0 0 0 0 1.5048 -2.0042 0.2023 N 0 0 0 0 0 0 3.5615 -3.4082 -0.0488 C 0 0 0 0 0 0 4.6656 -3.4165 1.0396 C 0 0 0 0 0 0 5.4496 -4.7468 1.0089 C 0 0 0 0 0 0 4.4873 -5.9202 1.2844 C 0 0 0 0 0 0 3.3926 -5.9427 0.1978 C 0 0 0 0 0 0 2.6111 -4.6110 0.2251 C 0 0 0 0 0 0 4.0414 -6.1311 -1.1889 C 0 0 0 0 0 0 5.0044 -4.9574 -1.4607 C 0 0 0 0 0 0 6.1035 -4.9280 -0.3774 C 0 0 0 0 0 0 4.2194 -3.6276 -1.4354 C 0 0 0 0 0 0 -0.9557 1.9920 0.3051 H 0 0 0 0 0 0 -0.9686 -0.4785 0.5181 H 0 0 0 0 0 0 3.3099 1.8961 -0.4558 H 0 0 0 0 0 0 0.3242 3.9920 -0.0963 H 0 0 0 0 0 0 2.0107 3.9753 -0.3989 H 0 0 0 0 0 0 5.3514 -2.5827 0.8809 H 0 0 0 0 0 0 4.2239 -3.2590 2.0242 H 0 0 0 0 0 0 6.2256 -4.7262 1.7751 H 0 0 0 0 0 0 4.0396 -5.8187 2.2740 H 0 0 0 0 0 0 5.0342 -6.8642 1.2911 H 0 0 0 0 0 0 2.7084 -6.7697 0.3917 H 0 0 0 0 0 0 2.1262 -4.4967 1.1956 H 0 0 0 0 0 0 1.8167 -4.6432 -0.5217 H 0 0 0 0 0 0 4.5797 -7.0792 -1.2299 H 0 0 0 0 0 0 3.2756 -6.1801 -1.9643 H 0 0 0 0 0 0 5.4656 -5.0857 -2.4407 H 0 0 0 0 0 0 6.8055 -4.1160 -0.5732 H 0 0 0 0 0 0 6.6864 -5.8496 -0.4039 H 0 0 0 0 0 0 3.4592 -3.6207 -2.2174 H 0 0 0 0 0 0 4.8927 -2.7997 -1.6635 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 7 26 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03888352 > 6.4825 > 0.000160458 > 1 > ZINC03888352-2115 $$$$ ZINC03889080 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.2309 1.8440 2.2383 C 0 0 0 0 0 0 -1.2882 1.0300 2.8871 C 0 0 0 0 0 0 0.0288 1.3026 2.9136 N 0 0 0 0 0 0 0.4594 2.4205 2.2991 C 0 0 0 0 0 0 -0.3995 3.3002 1.6243 C 0 0 0 0 0 0 -1.7766 3.0094 1.5797 C 0 0 0 0 0 0 -2.7245 3.9357 0.8721 C 0 0 0 0 0 0 -2.4656 5.1307 0.7321 O 0 0 0 0 0 0 -3.8087 3.3360 0.3639 N 0 0 0 0 0 0 -4.7921 3.9512 -0.3406 N 0 0 0 0 0 0 -5.7978 3.2557 -0.7484 C 0 0 0 0 0 0 -5.9836 1.8281 -0.5898 C 0 0 0 0 0 0 -7.0966 1.1849 -0.1160 C 0 0 0 0 0 0 -6.9640 -0.2374 -0.0860 C 0 0 0 0 0 0 -5.7563 -0.6602 -0.5829 C 0 0 0 0 0 0 -4.7551 0.6822 -1.0683 S 0 0 0 0 0 0 -5.2607 -2.0643 -0.6897 C 0 0 0 0 0 0 -5.2129 -2.7899 0.6630 C 0 0 0 0 0 0 -6.5989 -3.2015 1.1934 C 0 0 0 0 0 0 -7.5131 -2.0339 1.6116 C 0 0 0 0 0 0 -8.0170 -1.1650 0.4448 C 0 0 0 0 0 0 -3.2757 1.5742 2.2747 H 0 0 0 0 0 0 -1.6021 0.1340 3.4021 H 0 0 0 0 0 0 1.5202 2.6179 2.3465 H 0 0 0 0 0 0 -0.0117 4.1905 1.1485 H 0 0 0 0 0 0 -3.9145 2.3416 0.4956 H 0 0 0 0 0 0 -6.6098 3.7776 -1.2560 H 0 0 0 0 0 0 -7.9895 1.6855 0.2303 H 0 0 0 0 0 0 -4.2577 -2.0567 -1.1183 H 0 0 0 0 0 0 -5.8784 -2.6216 -1.3949 H 0 0 0 0 0 0 -4.6816 -2.1852 1.3993 H 0 0 0 0 0 0 -4.6215 -3.6980 0.5391 H 0 0 0 0 0 0 -6.4502 -3.8429 2.0631 H 0 0 0 0 0 0 -7.1075 -3.8229 0.4551 H 0 0 0 0 0 0 -7.0226 -1.4119 2.3617 H 0 0 0 0 0 0 -8.3842 -2.4640 2.1072 H 0 0 0 0 0 0 -8.8735 -0.5848 0.7903 H 0 0 0 0 0 0 -8.3990 -1.8007 -0.3549 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 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 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 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03889080 > -21.2161 > 8.34602e-05 > 1 > ZINC03889080-2116 $$$$ ZINC03889103 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.3751 -4.9095 -0.4517 C 0 0 0 0 0 0 2.3048 -3.4284 -0.1415 C 0 0 0 0 0 0 1.1664 -2.8898 0.4874 C 0 0 0 0 0 0 1.1064 -1.5132 0.7710 C 0 0 0 0 0 0 2.1755 -0.6560 0.4232 C 0 0 0 0 0 0 3.3264 -1.2013 -0.2028 C 0 0 0 0 0 0 3.3796 -2.5839 -0.4830 C 0 0 0 0 0 0 4.5079 -0.3274 -0.5975 C 0 0 0 0 0 0 2.0765 0.7860 0.7332 C 0 0 0 0 0 0 1.1367 1.5719 0.3316 N 0 0 0 0 0 0 0.2029 1.0988 -0.5343 N 0 0 0 0 0 0 -0.8494 1.7967 -0.9874 C 0 0 0 0 0 0 -1.0671 2.9740 -0.6922 O 0 0 0 0 0 0 -1.7428 1.0387 -1.9410 C 0 0 0 0 0 0 -2.0664 -0.3085 -1.6434 C 0 0 0 0 0 0 -2.8996 -1.0611 -2.4918 C 0 0 0 0 0 0 -3.4293 -0.4728 -3.6526 C 0 0 0 0 0 0 -3.1314 0.8670 -3.9584 C 0 0 0 0 0 0 -2.2997 1.6307 -3.1131 C 0 0 0 0 0 0 -2.0595 2.9034 -3.4692 N 0 0 0 0 0 0 2.0308 -5.0979 -1.4688 H 0 0 0 0 0 0 3.3979 -5.2768 -0.3616 H 0 0 0 0 0 0 1.7516 -5.4841 0.2340 H 0 0 0 0 0 0 0.3389 -3.5292 0.7600 H 0 0 0 0 0 0 0.2335 -1.1135 1.2684 H 0 0 0 0 0 0 4.2511 -3.0029 -0.9659 H 0 0 0 0 0 0 4.9675 0.1176 0.2855 H 0 0 0 0 0 0 5.2744 -0.9022 -1.1178 H 0 0 0 0 0 0 4.1873 0.4749 -1.2633 H 0 0 0 0 0 0 2.8700 1.2153 1.3458 H 0 0 0 0 0 0 0.3439 0.1558 -0.8641 H 0 0 0 0 0 0 -1.6857 -0.7757 -0.7470 H 0 0 0 0 0 0 -3.1366 -2.0874 -2.2500 H 0 0 0 0 0 0 -4.0688 -1.0454 -4.3081 H 0 0 0 0 0 0 -3.5483 1.3030 -4.8547 H 0 0 0 0 0 0 -1.7065 3.5065 -2.7305 H 0 0 0 0 0 0 -2.7058 3.3613 -4.0937 H 0 0 0 0 0 0 1 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 30 1 0 0 0 10 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 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 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03889103 > 44.2479 > 0.000120456 > 1 > ZINC03889103-2117 $$$$ ZINC03889189 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.3281 8.3249 1.6844 C 0 0 0 0 0 0 -4.5346 7.5326 0.4376 C 0 0 0 0 0 0 -3.6425 7.0022 -0.4539 C 0 0 0 0 0 0 -4.4655 6.3667 -1.4319 C 0 0 0 0 0 0 -5.7546 6.4882 -1.1635 N 0 0 0 0 0 0 -5.7870 7.2030 -0.0250 N 0 0 0 0 0 0 -6.6614 7.4578 0.4143 H 0 0 0 0 0 0 -4.0424 5.6203 -2.6612 C 0 0 0 0 0 0 -2.1374 7.0688 -0.4233 C 0 0 0 0 0 0 -1.5424 5.9067 0.3914 C 0 0 0 0 0 0 -0.0126 5.9150 0.4173 C 0 0 0 0 0 0 0.6040 6.9790 0.3845 O 0 0 0 0 0 0 0.5840 4.7165 0.4814 N 0 0 0 0 0 0 1.9256 4.5303 0.5259 N 0 0 0 0 0 0 2.4066 3.3358 0.5861 C 0 0 0 0 0 0 1.6767 2.0874 0.7010 C 0 0 0 0 0 0 1.9704 0.9084 0.0636 C 0 0 0 0 0 0 1.0842 -0.1550 0.4087 C 0 0 0 0 0 0 0.1345 0.2195 1.3226 C 0 0 0 0 0 0 0.3168 1.8879 1.7882 S 0 0 0 0 0 0 -4.4605 9.3892 1.4900 H 0 0 0 0 0 0 -5.0336 8.0282 2.4604 H 0 0 0 0 0 0 -3.3216 8.1791 2.0767 H 0 0 0 0 0 0 -3.1776 4.9898 -2.4581 H 0 0 0 0 0 0 -4.8412 4.9776 -3.0323 H 0 0 0 0 0 0 -3.7738 6.3119 -3.4591 H 0 0 0 0 0 0 -1.8057 8.0185 -0.0008 H 0 0 0 0 0 0 -1.7300 7.0480 -1.4350 H 0 0 0 0 0 0 -1.8917 4.9597 -0.0211 H 0 0 0 0 0 0 -1.8985 5.9538 1.4206 H 0 0 0 0 0 0 0.0311 3.8727 0.5071 H 0 0 0 0 0 0 3.4903 3.2276 0.5294 H 0 0 0 0 0 0 2.7807 0.7739 -0.6390 H 0 0 0 0 0 0 1.1780 -1.1445 -0.0168 H 0 0 0 0 0 0 -0.6509 -0.3817 1.7600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC03889189 > -1.05601 > 0.000109253 > 1 > ZINC03889189-2118 $$$$ ZINC03889197 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.8253 0.6170 4.1231 C 0 0 0 0 0 0 -8.9401 0.9739 4.9027 C 0 0 0 0 0 0 -8.7500 1.5409 6.1766 C 0 0 0 0 0 0 -7.4503 1.7624 6.6750 C 0 0 0 0 0 0 -6.3198 1.4230 5.8881 C 0 0 0 0 0 0 -6.5246 0.8343 4.6163 C 0 0 0 0 0 0 -4.9506 1.6394 6.4077 C 0 0 0 0 0 0 -3.9508 2.1371 5.7613 N 0 0 0 0 0 0 -4.1316 2.6396 4.5114 N 0 0 0 0 0 0 -3.1711 3.1169 3.7116 C 0 0 0 0 0 0 -1.9786 3.1847 4.0153 O 0 0 0 0 0 0 -3.7096 3.5675 2.3769 C 0 0 0 0 0 0 -2.8818 4.1468 1.3617 C 0 0 0 0 0 0 -3.7469 4.4267 0.3491 C 0 0 0 0 0 0 -4.9953 4.0115 0.7446 N 0 0 0 0 0 0 -5.8419 4.0854 0.1955 H 0 0 0 0 0 0 -4.9860 3.4835 1.9867 N 0 0 0 0 0 0 -3.4017 5.0506 -0.9591 C 0 0 0 0 0 0 -1.9791 5.6521 -0.9160 C 0 0 0 0 0 0 -0.9706 4.7588 -0.1512 C 0 0 0 0 0 0 -1.4052 4.4498 1.3022 C 0 0 0 0 0 0 -7.2886 2.4624 8.2497 Cl 0 0 0 0 0 0 -7.9657 0.1717 3.1480 H 0 0 0 0 0 0 -9.9401 0.8075 4.5279 H 0 0 0 0 0 0 -9.6057 1.8094 6.7790 H 0 0 0 0 0 0 -5.6801 0.5336 4.0117 H 0 0 0 0 0 0 -4.7760 1.3542 7.4459 H 0 0 0 0 0 0 -5.0700 2.6555 4.1342 H 0 0 0 0 0 0 -4.1294 5.8179 -1.2244 H 0 0 0 0 0 0 -3.4489 4.2873 -1.7364 H 0 0 0 0 0 0 -2.0247 6.6146 -0.4045 H 0 0 0 0 0 0 -1.6263 5.8602 -1.9264 H 0 0 0 0 0 0 -0.8751 3.8164 -0.6922 H 0 0 0 0 0 0 0.0226 5.2091 -0.1533 H 0 0 0 0 0 0 -0.8084 3.6230 1.6893 H 0 0 0 0 0 0 -1.1752 5.3059 1.9375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03889197 > 50.8226 > 8.62829e-05 > 1 > ZINC03889197-2119 $$$$ ZINC03889373 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4841 0.7580 2.0540 C 0 0 0 0 0 0 -0.4206 0.1746 1.0166 C 0 0 0 0 0 0 -0.8262 0.6801 -0.1927 C 0 0 0 0 0 0 -1.6885 -0.2868 -0.8220 C 0 0 0 0 0 0 -2.3848 -0.3832 -2.0517 C 0 0 0 0 0 0 -3.1874 -1.5031 -2.3508 C 0 0 0 0 0 0 -3.3059 -2.5594 -1.4276 C 0 0 0 0 0 0 -2.6142 -2.4999 -0.2037 C 0 0 0 0 0 0 -1.8169 -1.3792 0.0864 C 0 0 0 0 0 0 -1.0332 -1.0592 1.1806 N 0 0 0 0 0 0 -0.9006 -1.6452 1.9914 H 0 0 0 0 0 0 -0.4159 1.9879 -0.7395 C 0 0 0 0 0 0 -1.2156 2.8862 -1.2018 N 0 0 0 0 0 0 -2.5510 2.6608 -1.1473 N 0 0 0 0 0 0 -3.5030 3.5548 -1.4426 C 0 0 0 0 0 0 -3.2628 4.6944 -1.8418 O 0 0 0 0 0 0 -4.9513 3.0652 -1.3366 C 0 0 0 0 0 0 -5.3827 2.4464 0.0174 C 0 0 0 0 0 0 -5.2581 3.3870 1.0301 O 0 0 0 0 0 0 -4.8852 2.6647 2.1833 C 0 0 0 0 0 0 -4.0265 1.5558 1.5892 C 0 0 0 0 0 0 -4.6018 1.3309 0.3130 O 0 0 0 0 0 0 -6.8479 1.9835 -0.0330 C 0 0 0 0 0 0 0.1562 1.7596 2.3348 H 0 0 0 0 0 0 0.5049 0.1494 2.9583 H 0 0 0 0 0 0 1.5050 0.8337 1.6781 H 0 0 0 0 0 0 -2.2957 0.4155 -2.7742 H 0 0 0 0 0 0 -3.7123 -1.5531 -3.2951 H 0 0 0 0 0 0 -3.9222 -3.4163 -1.6627 H 0 0 0 0 0 0 -2.6972 -3.3122 0.5022 H 0 0 0 0 0 0 0.6501 2.2164 -0.7247 H 0 0 0 0 0 0 -2.8329 1.7535 -0.7949 H 0 0 0 0 0 0 -5.6125 3.9056 -1.5502 H 0 0 0 0 0 0 -5.1159 2.3276 -2.1219 H 0 0 0 0 0 0 -5.7701 2.2574 2.6737 H 0 0 0 0 0 0 -4.3459 3.2850 2.8994 H 0 0 0 0 0 0 -4.0150 0.6515 2.1979 H 0 0 0 0 0 0 -2.9992 1.9000 1.4693 H 0 0 0 0 0 0 -6.9784 1.2513 -0.8302 H 0 0 0 0 0 0 -7.1404 1.5218 0.9094 H 0 0 0 0 0 0 -7.5006 2.8355 -0.2246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 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 10 1 0 0 0 10 11 1 0 0 0 12 13 2 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03889373 > 17.221 > 8.89887e-05 > 1 > ZINC03889373-2120 $$$$ ZINC03889479 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.8510 -0.3359 -1.2548 C 0 0 0 0 0 0 -3.5234 -1.0016 -0.9563 C 0 0 0 0 0 0 -2.4486 -0.8764 -1.8620 C 0 0 0 0 0 0 -1.2120 -1.4918 -1.5844 C 0 0 0 0 0 0 -1.0420 -2.2334 -0.3961 C 0 0 0 0 0 0 -2.1263 -2.3767 0.4911 C 0 0 0 0 0 0 -3.3603 -1.7576 0.2232 C 0 0 0 0 0 0 -1.9412 -3.1152 1.6202 O 0 0 0 0 0 0 0.1817 -2.8264 -0.0740 N 0 0 0 0 0 0 1.0957 -2.1069 0.4506 C 0 0 0 0 0 0 1.0306 -0.6598 0.7964 C 0 0 0 0 0 0 1.6927 0.3112 -0.0104 C 0 0 0 0 0 0 1.6628 1.6771 0.3652 C 0 0 0 0 0 0 0.9764 2.0852 1.5284 C 0 0 0 0 0 0 0.3171 1.1272 2.3177 C 0 0 0 0 0 0 0.3337 -0.2311 1.9593 C 0 0 0 0 0 0 -0.3314 -1.0960 2.7849 O 0 0 0 0 0 0 0.9415 3.5466 1.9390 C 0 0 0 0 0 0 2.4817 2.8636 -0.5957 Cl 0 0 0 0 0 0 2.4497 -0.0696 -1.2844 C 0 0 0 0 0 0 -5.4874 -1.0076 -1.8314 H 0 0 0 0 0 0 -5.3723 -0.0758 -0.3331 H 0 0 0 0 0 0 -4.7075 0.5799 -1.8289 H 0 0 0 0 0 0 -2.5665 -0.3057 -2.7719 H 0 0 0 0 0 0 -0.3931 -1.3849 -2.2801 H 0 0 0 0 0 0 -4.1776 -1.8697 0.9208 H 0 0 0 0 0 0 -1.2170 -3.7087 1.4551 H 0 0 0 0 0 0 2.0571 -2.5773 0.6719 H 0 0 0 0 0 0 -0.2116 1.4295 3.2103 H 0 0 0 0 0 0 -0.9026 -1.7201 2.3383 H 0 0 0 0 0 0 1.9525 3.9168 2.1116 H 0 0 0 0 0 0 0.4830 4.1503 1.1553 H 0 0 0 0 0 0 0.3685 3.6926 2.8550 H 0 0 0 0 0 0 2.1622 0.5886 -2.1048 H 0 0 0 0 0 0 3.5228 0.0413 -1.1257 H 0 0 0 0 0 0 2.2661 -1.0839 -1.6341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03889479 > 11.1704 > 0.000170183 > 1 > ZINC03889479-2121 $$$$ ZINC03889530 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8232 1.7585 5.0920 C 0 0 0 0 0 0 4.0856 2.3886 3.9299 C 0 0 0 0 0 0 4.5564 2.2092 2.6136 C 0 0 0 0 0 0 3.8685 2.7889 1.5308 C 0 0 0 0 0 0 2.6875 3.5384 1.7469 C 0 0 0 0 0 0 2.2376 3.7333 3.0689 C 0 0 0 0 0 0 2.9249 3.1565 4.1548 C 0 0 0 0 0 0 1.9747 4.1431 0.7048 N 0 0 0 0 0 0 1.6890 3.5225 -0.3817 C 0 0 0 0 0 0 1.8231 2.0656 -0.7114 C 0 0 0 0 0 0 1.2337 1.0479 0.0940 C 0 0 0 0 0 0 1.4509 -0.3129 -0.2218 C 0 0 0 0 0 0 2.2050 -0.6866 -1.3535 C 0 0 0 0 0 0 2.7436 0.3153 -2.1991 C 0 0 0 0 0 0 2.5457 1.6841 -1.8763 C 0 0 0 0 0 0 3.5055 -0.0791 -3.4007 N 0 3 0 0 0 0 2.8696 -0.3407 -4.4217 O 0 0 0 0 0 0 4.7109 -0.2931 -3.2725 O 0 5 0 0 0 0 2.4071 -2.1718 -1.6436 C 0 0 0 0 0 0 0.7812 -1.5529 0.7939 Cl 0 0 0 0 0 0 0.3493 1.3734 1.2976 C 0 0 0 0 0 0 4.6665 2.3271 6.0087 H 0 0 0 0 0 0 4.4689 0.7400 5.2508 H 0 0 0 0 0 0 5.8950 1.7240 4.8948 H 0 0 0 0 0 0 5.4456 1.6283 2.4193 H 0 0 0 0 0 0 4.2448 2.6494 0.5251 H 0 0 0 0 0 0 1.3511 4.3234 3.2463 H 0 0 0 0 0 0 2.5549 3.3084 5.1573 H 0 0 0 0 0 0 1.2850 4.1156 -1.2061 H 0 0 0 0 0 0 1.4453 -2.6426 -1.8468 H 0 0 0 0 0 0 3.0563 -2.3746 -2.4932 H 0 0 0 0 0 0 2.8535 -2.6626 -0.7789 H 0 0 0 0 0 0 0.9090 1.2174 2.2198 H 0 0 0 0 0 0 -0.0277 2.3941 1.2950 H 0 0 0 0 0 0 -0.5312 0.7326 1.3179 H 0 0 0 0 0 0 3.0673 2.6480 -2.7012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 3 16 1 18 -1 36 -1 M END > ZINC03889530 > 62.6866 > 0.000101906 > 1 > ZINC03889530-2122 $$$$ ZINC03889532 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8636 3.0117 -2.2291 C 0 0 0 0 0 0 3.2518 4.3775 -2.0007 C 0 0 0 0 0 0 3.8193 5.5258 -2.5889 C 0 0 0 0 0 0 3.2345 6.7879 -2.3698 C 0 0 0 0 0 0 2.0915 6.9054 -1.5549 C 0 0 0 0 0 0 1.5273 5.7682 -0.9414 C 0 0 0 0 0 0 2.1025 4.4995 -1.1941 C 0 0 0 0 0 0 0.3858 5.9350 -0.1477 N 0 0 0 0 0 0 0.2513 5.3516 0.9878 C 0 0 0 0 0 0 1.2659 4.5979 1.7953 C 0 0 0 0 0 0 2.5113 5.1767 2.1768 C 0 0 0 0 0 0 3.4646 4.3984 2.8724 C 0 0 0 0 0 0 3.1881 3.0651 3.2397 C 0 0 0 0 0 0 1.9299 2.4963 2.9200 C 0 0 0 0 0 0 0.9747 3.2669 2.2053 C 0 0 0 0 0 0 1.6337 1.1089 3.3286 N 0 3 0 0 0 0 1.2150 0.9251 4.4715 O 0 0 0 0 0 0 1.9825 0.2011 2.5740 O 0 5 0 0 0 0 4.2575 2.2732 3.9882 C 0 0 0 0 0 0 5.0055 5.0859 3.2853 Cl 0 0 0 0 0 0 2.8594 6.6328 1.8682 C 0 0 0 0 0 0 3.7530 2.3917 -1.3381 H 0 0 0 0 0 0 3.3632 2.5106 -3.0576 H 0 0 0 0 0 0 4.9264 3.0888 -2.4572 H 0 0 0 0 0 0 4.6974 5.4417 -3.2117 H 0 0 0 0 0 0 3.6612 7.6682 -2.8256 H 0 0 0 0 0 0 1.6455 7.8746 -1.3894 H 0 0 0 0 0 0 1.6612 3.6144 -0.7525 H 0 0 0 0 0 0 -0.7328 5.3940 1.4612 H 0 0 0 0 0 0 4.4625 2.7457 4.9488 H 0 0 0 0 0 0 3.9878 1.2374 4.1854 H 0 0 0 0 0 0 5.1812 2.2570 3.4098 H 0 0 0 0 0 0 3.3287 7.1110 2.7269 H 0 0 0 0 0 0 3.5534 6.6760 1.0290 H 0 0 0 0 0 0 1.9923 7.2440 1.6260 H 0 0 0 0 0 0 -0.2415 2.7104 1.9013 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 3 16 1 18 -1 36 -1 M END > ZINC03889532 > 63.785 > 6.71377e-05 > 1 > ZINC03889532-2123 $$$$ ZINC03889557 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.7594 4.1082 -2.1241 C 0 0 0 0 0 0 -0.2695 3.0996 -1.1351 C 0 0 0 0 0 0 0.7423 3.1808 -0.2121 C 0 0 0 0 0 0 0.7998 1.9346 0.5076 C 0 0 0 0 0 0 1.5728 1.4072 1.5713 C 0 0 0 0 0 0 1.3785 0.0889 2.0316 C 0 0 0 0 0 0 0.3975 -0.7319 1.4434 C 0 0 0 0 0 0 -0.3973 -0.2311 0.3958 C 0 0 0 0 0 0 -0.1969 1.0844 -0.0571 C 0 0 0 0 0 0 -0.8202 1.8298 -1.0413 N 0 0 0 0 0 0 -1.5820 1.5090 -1.6204 H 0 0 0 0 0 0 1.5981 4.3650 -0.0036 C 0 0 0 0 0 0 2.8859 4.3547 0.0385 N 0 0 0 0 0 0 3.5352 3.1827 -0.1665 N 0 0 0 0 0 0 4.8531 3.0540 -0.3588 C 0 0 0 0 0 0 5.6431 3.9948 -0.2965 O 0 0 0 0 0 0 5.3019 1.6439 -0.5616 C 0 0 0 0 0 0 6.1898 1.3184 -1.7462 C 0 0 1 0 0 0 6.9980 0.6338 -1.4964 H 0 0 0 0 0 0 4.7769 0.7563 -1.6968 C 0 0 2 0 0 0 4.6887 -0.2964 -1.4346 H 0 0 0 0 0 0 3.7498 1.1835 -2.7470 C 0 0 0 0 0 0 4.3848 1.7950 -4.0044 C 0 0 0 0 0 0 5.4097 2.8763 -3.6482 C 0 0 0 0 0 0 6.5913 2.2810 -2.8633 C 0 0 0 0 0 0 -1.1971 4.9679 -1.6157 H 0 0 0 0 0 0 0.0601 4.4693 -2.7467 H 0 0 0 0 0 0 -1.5182 3.6884 -2.7849 H 0 0 0 0 0 0 2.3195 2.0300 2.0436 H 0 0 0 0 0 0 1.9806 -0.2923 2.8454 H 0 0 0 0 0 0 0.2503 -1.7414 1.8026 H 0 0 0 0 0 0 -1.1568 -0.8551 -0.0505 H 0 0 0 0 0 0 1.0945 5.3271 0.0943 H 0 0 0 0 0 0 2.9446 2.3676 -0.2449 H 0 0 0 0 0 0 5.5841 1.1453 0.3634 H 0 0 0 0 0 0 3.1656 0.3084 -3.0340 H 0 0 0 0 0 0 3.0320 1.8796 -2.3182 H 0 0 0 0 0 0 3.6059 2.2146 -4.6421 H 0 0 0 0 0 0 4.8719 1.0130 -4.5886 H 0 0 0 0 0 0 4.9289 3.6711 -3.0772 H 0 0 0 0 0 0 5.7825 3.3504 -4.5567 H 0 0 0 0 0 0 7.2127 3.0756 -2.4475 H 0 0 0 0 0 0 7.2265 1.7301 -3.5577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03889557 > 18_R_17_20_25_19 > 20_S_17_18_22_21 > 38.9326 > 8.7416e-05 > 1 > 18_R_17_20_25_19 > 20_S_17_18_22_21 > 18_R_17_20_25_19 > 20_S_17_18_22_21 > ZINC03889557-2124 $$$$ ZINC03889602 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.3681 2.1785 -2.3890 C 0 0 0 0 0 0 -0.7003 3.0887 -2.3218 C 0 0 0 0 0 0 -0.7599 4.0337 -1.2800 C 0 0 0 0 0 0 0.2494 4.0876 -0.2814 C 0 0 0 0 0 0 1.3250 3.1615 -0.3678 C 0 0 0 0 0 0 1.3790 2.2163 -1.4131 C 0 0 0 0 0 0 2.3531 3.1731 0.5919 C 0 0 0 0 0 0 2.3250 4.1050 1.6397 C 0 0 0 0 0 0 1.2756 5.0345 1.7382 C 0 0 0 0 0 0 0.2177 5.0366 0.7846 C 0 0 0 0 0 0 -0.9323 5.9794 0.9251 C 0 0 0 0 0 0 -0.9328 7.2527 0.8882 N 0 0 0 0 0 0 0.2189 7.9091 0.6418 C 0 0 0 0 0 0 1.0063 8.4996 1.5470 N 0 0 0 0 0 0 2.1422 9.0778 0.9796 C 0 0 0 0 0 0 2.2181 8.9290 -0.3778 C 0 0 0 0 0 0 0.8446 8.0662 -1.0064 S 0 0 0 0 0 0 3.3311 9.4478 -1.2253 C 0 0 0 0 0 0 4.1777 10.4904 -0.4650 C 0 0 0 0 0 0 4.4542 10.0657 0.9964 C 0 0 0 0 0 0 3.1598 9.8091 1.8013 C 0 0 0 0 0 0 1.3247 5.9112 2.7874 O 0 0 0 0 0 0 0.4139 1.4534 -3.1889 H 0 0 0 0 0 0 -1.4766 3.0643 -3.0732 H 0 0 0 0 0 0 -1.5971 4.7155 -1.2788 H 0 0 0 0 0 0 2.1983 1.5144 -1.4723 H 0 0 0 0 0 0 3.1699 2.4689 0.5309 H 0 0 0 0 0 0 3.1172 4.1107 2.3744 H 0 0 0 0 0 0 -1.8943 5.4806 1.0664 H 0 0 0 0 0 0 3.9646 8.6112 -1.5217 H 0 0 0 0 0 0 2.9375 9.8804 -2.1457 H 0 0 0 0 0 0 5.1104 10.6779 -0.9982 H 0 0 0 0 0 0 3.6389 11.4390 -0.4497 H 0 0 0 0 0 0 5.0375 9.1442 0.9753 H 0 0 0 0 0 0 5.0716 10.8058 1.5061 H 0 0 0 0 0 0 3.3895 9.2567 2.7130 H 0 0 0 0 0 0 2.7399 10.7634 2.1203 H 0 0 0 0 0 0 1.0492 6.7969 2.5528 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 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 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 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03889602 > 26.0224 > 0.000101709 > 1 > ZINC03889602-2125 $$$$ ZINC03889697 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.9753 5.0981 1.7156 C 0 0 0 0 0 0 -5.0976 5.1137 2.5630 C 0 0 0 0 0 0 -5.7919 3.9194 2.8316 C 0 0 0 0 0 0 -5.3635 2.7020 2.2625 C 0 0 0 0 0 0 -4.2188 2.6729 1.4245 C 0 0 0 0 0 0 -3.5436 3.8853 1.1459 C 0 0 0 0 0 0 -3.7660 1.4031 0.8113 C 0 0 0 0 0 0 -2.5491 0.9799 0.7305 N 0 0 0 0 0 0 -1.5568 1.6386 1.3817 N 0 0 0 0 0 0 -0.2538 1.3386 1.2817 C 0 0 0 0 0 0 0.1852 0.4474 0.5561 O 0 0 0 0 0 0 0.7085 2.1858 2.1273 C 0 0 0 0 0 0 1.6840 2.9738 1.2269 C 0 0 0 0 0 0 2.6695 3.8114 2.0603 C 0 0 0 0 0 0 3.4409 2.9313 3.0567 C 0 0 0 0 0 0 2.4820 2.1349 3.9562 C 0 0 0 0 0 0 1.4969 1.3021 3.1176 C 0 0 0 0 0 0 -6.0663 1.5627 2.5418 O 0 0 0 0 0 0 -3.4513 6.0173 1.4939 H 0 0 0 0 0 0 -5.4331 6.0439 2.9991 H 0 0 0 0 0 0 -6.6580 3.9507 3.4764 H 0 0 0 0 0 0 -2.6967 3.8917 0.4739 H 0 0 0 0 0 0 -4.5456 0.7644 0.3945 H 0 0 0 0 0 0 -1.8560 2.3838 1.9910 H 0 0 0 0 0 0 0.1229 2.9026 2.7044 H 0 0 0 0 0 0 2.2423 2.2818 0.5931 H 0 0 0 0 0 0 1.1283 3.6235 0.5494 H 0 0 0 0 0 0 2.1275 4.5889 2.6001 H 0 0 0 0 0 0 3.3697 4.3253 1.4005 H 0 0 0 0 0 0 4.1004 3.5486 3.6680 H 0 0 0 0 0 0 4.0854 2.2409 2.5102 H 0 0 0 0 0 0 1.9294 2.8192 4.6013 H 0 0 0 0 0 0 3.0513 1.4804 4.6174 H 0 0 0 0 0 0 0.8084 0.7709 3.7763 H 0 0 0 0 0 0 2.0463 0.5331 2.5707 H 0 0 0 0 0 0 -6.8067 1.6926 3.1140 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03889697 > 31.1247 > 0.00010259 > 1 > ZINC03889697-2126 $$$$ ZINC03889731 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.7295 -3.2602 5.0133 C 0 0 0 0 0 0 5.6764 -2.5770 4.1778 C 0 0 0 0 0 0 5.4564 -1.2272 4.0483 C 0 0 0 0 0 0 4.4079 -0.9679 3.2108 O 0 0 0 0 0 0 3.9672 -2.1748 2.7651 C 0 0 0 0 0 0 4.6898 -3.1792 3.3422 C 0 0 0 0 0 0 4.5137 -4.6113 3.1362 C 0 0 0 0 0 0 4.3800 -5.7505 2.9754 N 0 0 0 0 0 0 2.9107 -2.3193 1.8958 N 0 0 0 0 0 0 2.6651 -1.4635 0.9840 C 0 0 0 0 0 0 3.4730 -0.3049 0.5269 C 0 0 0 0 0 0 2.9700 0.9423 0.2483 C 0 0 0 0 0 0 4.0269 1.7441 -0.1564 N 0 0 0 0 0 0 3.9267 2.7157 -0.4080 H 0 0 0 0 0 0 5.2144 1.0362 -0.1661 C 0 0 0 0 0 0 4.8884 -0.2882 0.2527 C 0 0 0 0 0 0 5.9494 -1.2269 0.2950 C 0 0 0 0 0 0 7.2685 -0.8600 -0.0416 C 0 0 0 0 0 0 7.5594 0.4588 -0.4383 C 0 0 0 0 0 0 6.5267 1.4121 -0.5037 C 0 0 0 0 0 0 1.5718 1.4639 0.3423 C 0 0 0 0 0 0 6.1233 -0.0263 4.6268 C 0 0 0 0 0 0 7.4352 -3.7895 4.3727 H 0 0 0 0 0 0 7.2844 -2.5371 5.6112 H 0 0 0 0 0 0 6.2693 -3.9812 5.6894 H 0 0 0 0 0 0 1.7256 -1.5780 0.4376 H 0 0 0 0 0 0 5.7416 -2.2416 0.5989 H 0 0 0 0 0 0 8.0597 -1.5956 0.0055 H 0 0 0 0 0 0 8.5724 0.7353 -0.6964 H 0 0 0 0 0 0 6.7441 2.4221 -0.8153 H 0 0 0 0 0 0 1.1554 1.2776 1.3330 H 0 0 0 0 0 0 1.5309 2.5384 0.1627 H 0 0 0 0 0 0 0.9267 0.9774 -0.3899 H 0 0 0 0 0 0 7.2012 -0.0722 4.4725 H 0 0 0 0 0 0 5.7576 0.8881 4.1587 H 0 0 0 0 0 0 5.9338 0.0421 5.6978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03889731 > 27.1126 > 7.95313e-05 > 1 > ZINC03889731-2127 $$$$ ZINC03889768 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.8548 0.4127 4.2145 C 0 0 0 0 0 0 -8.9626 0.8537 4.9621 C 0 0 0 0 0 0 -8.7608 1.5198 6.1858 C 0 0 0 0 0 0 -7.4555 1.7553 6.6597 C 0 0 0 0 0 0 -6.3351 1.3355 5.9059 C 0 0 0 0 0 0 -6.5485 0.6458 4.6874 C 0 0 0 0 0 0 -4.9782 1.5872 6.4372 C 0 0 0 0 0 0 -3.9362 1.9509 5.7678 N 0 0 0 0 0 0 -4.0483 2.2749 4.4529 N 0 0 0 0 0 0 -3.0384 2.5870 3.6328 C 0 0 0 0 0 0 -1.8552 2.6465 3.9724 O 0 0 0 0 0 0 -3.5080 2.8598 2.2259 C 0 0 0 0 0 0 -2.6192 3.2521 1.1735 C 0 0 0 0 0 0 -3.4340 3.4158 0.0959 C 0 0 0 0 0 0 -4.7132 3.1122 0.4943 N 0 0 0 0 0 0 -5.5355 3.1388 -0.0947 H 0 0 0 0 0 0 -4.7721 2.7704 1.7987 N 0 0 0 0 0 0 -3.0146 3.8287 -1.2728 C 0 0 0 0 0 0 -1.5687 4.3735 -1.2571 C 0 0 0 0 0 0 -0.6295 3.5618 -0.3304 C 0 0 0 0 0 0 -1.1292 3.4847 1.1329 C 0 0 0 0 0 0 -7.2910 2.3937 7.8438 F 0 0 0 0 0 0 -8.0050 -0.1104 3.2804 H 0 0 0 0 0 0 -9.9659 0.6748 4.6023 H 0 0 0 0 0 0 -9.6070 1.8530 6.7685 H 0 0 0 0 0 0 -5.7115 0.2764 4.1117 H 0 0 0 0 0 0 -4.8539 1.4596 7.5134 H 0 0 0 0 0 0 -4.9714 2.2785 4.0394 H 0 0 0 0 0 0 -3.6970 4.5774 -1.6759 H 0 0 0 0 0 0 -3.0683 2.9630 -1.9336 H 0 0 0 0 0 0 -1.5891 5.4012 -0.8917 H 0 0 0 0 0 0 -1.1711 4.4185 -2.2713 H 0 0 0 0 0 0 -0.5573 2.5477 -0.7259 H 0 0 0 0 0 0 0.3825 3.9675 -0.3556 H 0 0 0 0 0 0 -0.5845 2.7000 1.6593 H 0 0 0 0 0 0 -0.8836 4.4142 1.6477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03889768 > 50.064 > 6.63327e-05 > 1 > ZINC03889768-2128 $$$$ ZINC03890018 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6576 3.6744 -4.7951 C 0 0 0 0 0 0 -2.4947 4.1267 -6.1162 C 0 0 0 0 0 0 -2.2531 5.4908 -6.3614 C 0 0 0 0 0 0 -2.1672 6.4062 -5.2930 C 0 0 0 0 0 0 -2.3163 5.9599 -3.9544 C 0 0 0 0 0 0 -2.5743 4.5862 -3.7257 C 0 0 0 0 0 0 -2.2420 6.9243 -2.8203 C 0 0 0 0 0 0 -1.7182 6.7881 -1.6620 N 0 0 0 0 0 0 -0.9552 5.6853 -1.3409 C 0 0 0 0 0 0 -1.1554 4.7051 -0.3799 C 0 0 0 0 0 0 -0.1178 3.7066 -0.3851 C 0 0 0 0 0 0 0.8695 3.9755 -1.2987 C 0 0 0 0 0 0 0.5624 5.4357 -2.1798 S 0 0 0 0 0 0 2.0960 3.1569 -1.5292 C 0 0 0 0 0 0 2.3694 2.2084 -0.3513 C 0 0 0 0 0 0 1.0781 1.5047 0.1044 C 0 0 0 0 0 0 -0.0275 2.4994 0.5200 C 0 0 0 0 0 0 -2.3373 4.6656 0.5477 C 0 0 0 0 0 0 -2.8117 3.6380 1.0196 O 0 0 0 0 0 0 -2.8220 5.8504 0.8909 N 0 0 0 0 0 0 -1.8658 8.0683 -5.6710 Cl 0 0 0 0 0 0 -2.8475 2.6285 -4.5983 H 0 0 0 0 0 0 -2.5573 3.4300 -6.9399 H 0 0 0 0 0 0 -2.1307 5.8404 -7.3762 H 0 0 0 0 0 0 -2.7125 4.2193 -2.7189 H 0 0 0 0 0 0 -2.7222 7.8835 -3.0301 H 0 0 0 0 0 0 2.9574 3.8046 -1.6960 H 0 0 0 0 0 0 1.9641 2.5762 -2.4427 H 0 0 0 0 0 0 3.1357 1.4811 -0.6212 H 0 0 0 0 0 0 2.7677 2.7827 0.4863 H 0 0 0 0 0 0 0.7093 0.9019 -0.7267 H 0 0 0 0 0 0 1.2805 0.8084 0.9187 H 0 0 0 0 0 0 0.1606 2.8345 1.5404 H 0 0 0 0 0 0 -0.9761 1.9632 0.5502 H 0 0 0 0 0 0 -2.4216 6.6543 0.4249 H 0 0 0 0 0 0 -3.5978 5.9082 1.5264 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03890018 > 11.3128 > 5.02725e-05 > 1 > ZINC03890018-2129 $$$$ ZINC03890022 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.0403 4.8774 -0.3796 C 0 0 0 0 0 0 5.8848 3.9948 -0.0569 C 0 0 0 0 0 0 5.7683 2.6983 0.3600 C 0 0 0 0 0 0 4.3745 2.4451 0.4939 C 0 0 0 0 0 0 3.7418 3.6073 0.1504 C 0 0 0 0 0 0 4.6543 4.5582 -0.1878 O 0 0 0 0 0 0 2.3332 3.9706 0.0795 C 0 0 0 0 0 0 1.2032 3.0876 -0.0644 C 0 0 0 0 0 0 0.9881 1.6913 -0.1718 C 0 0 0 0 0 0 -0.3145 1.1612 -0.3100 C 0 0 0 0 0 0 -1.4357 2.0164 -0.3487 C 0 0 0 0 0 0 -1.2542 3.4093 -0.2523 C 0 0 0 0 0 0 0.0502 3.9113 -0.1148 C 0 0 0 0 0 0 0.4248 5.2305 -0.0164 O 0 0 0 0 0 0 1.7883 5.2388 0.1114 C 0 0 0 0 0 0 2.4163 6.5888 0.2333 C 0 0 0 0 0 0 2.6470 7.2561 -1.1310 C 0 0 0 0 0 0 3.0406 8.7234 -1.0017 C 0 0 0 0 0 0 4.1968 9.1563 -0.6964 N 0 0 0 0 0 0 5.0964 8.0655 -0.4900 O 0 0 0 0 0 0 1.9134 9.6955 -1.2697 C 0 0 0 0 0 0 7.3320 5.4615 0.4928 H 0 0 0 0 0 0 7.9006 4.2914 -0.7022 H 0 0 0 0 0 0 6.7842 5.5720 -1.1802 H 0 0 0 0 0 0 6.5848 2.0166 0.5475 H 0 0 0 0 0 0 3.9003 1.5289 0.8105 H 0 0 0 0 0 0 1.8363 1.0256 -0.1539 H 0 0 0 0 0 0 -0.4539 0.0914 -0.3901 H 0 0 0 0 0 0 -2.4299 1.6039 -0.4559 H 0 0 0 0 0 0 -2.0928 4.0875 -0.2839 H 0 0 0 0 0 0 1.7698 7.2195 0.8446 H 0 0 0 0 0 0 3.3563 6.5185 0.7809 H 0 0 0 0 0 0 3.4048 6.7116 -1.6956 H 0 0 0 0 0 0 1.7333 7.1909 -1.7223 H 0 0 0 0 0 0 5.8992 8.5107 -0.2590 H 0 0 0 0 0 0 1.0279 9.4168 -0.6985 H 0 0 0 0 0 0 2.1993 10.7085 -0.9844 H 0 0 0 0 0 0 1.6618 9.6948 -2.3301 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03890022 > -3.53767 > 5.38381e-05 > 1 > ZINC03890022-2130 $$$$ ZINC03890024 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.9608 5.0570 -0.0907 C 0 0 0 0 0 0 5.8163 4.1430 0.1821 C 0 0 0 0 0 0 5.7164 2.8535 0.6244 C 0 0 0 0 0 0 4.3262 2.5538 0.6742 C 0 0 0 0 0 0 3.6784 3.6839 0.2596 C 0 0 0 0 0 0 4.5786 4.6579 -0.0453 O 0 0 0 0 0 0 2.2663 3.9975 0.0896 C 0 0 0 0 0 0 1.1744 3.0761 -0.0998 C 0 0 0 0 0 0 1.0077 1.6715 -0.1794 C 0 0 0 0 0 0 -0.2671 1.0977 -0.3852 C 0 0 0 0 0 0 -1.4080 1.9163 -0.5210 C 0 0 0 0 0 0 -1.2740 3.3163 -0.4543 C 0 0 0 0 0 0 0.0034 3.8623 -0.2482 C 0 0 0 0 0 0 0.3323 5.1949 -0.1649 O 0 0 0 0 0 0 1.6832 5.2481 0.0507 C 0 0 0 0 0 0 2.2670 6.6172 0.1730 C 0 0 0 0 0 0 2.6145 7.2303 -1.1904 C 0 0 0 0 0 0 3.2222 8.6119 -1.0540 C 0 0 0 0 0 0 4.4836 8.7571 -0.9926 N 0 0 0 0 0 0 4.8099 10.1437 -0.8663 O 0 0 0 0 0 0 2.2186 9.7540 -0.9928 C 0 0 0 0 0 0 7.7791 4.8744 0.6055 H 0 0 0 0 0 0 7.3356 4.9119 -1.1037 H 0 0 0 0 0 0 6.6579 6.0999 0.0100 H 0 0 0 0 0 0 6.5417 2.2060 0.8821 H 0 0 0 0 0 0 3.8637 1.6292 0.9837 H 0 0 0 0 0 0 1.8720 1.0330 -0.0874 H 0 0 0 0 0 0 -0.3699 0.0222 -0.4423 H 0 0 0 0 0 0 -2.3806 1.4703 -0.6796 H 0 0 0 0 0 0 -2.1283 3.9669 -0.5598 H 0 0 0 0 0 0 1.5603 7.2617 0.6973 H 0 0 0 0 0 0 3.1561 6.5827 0.8038 H 0 0 0 0 0 0 3.3223 6.5827 -1.7104 H 0 0 0 0 0 0 1.7273 7.2784 -1.8221 H 0 0 0 0 0 0 5.7563 10.1250 -0.8445 H 0 0 0 0 0 0 2.3573 10.3278 -0.0764 H 0 0 0 0 0 0 2.3576 10.4208 -1.8437 H 0 0 0 0 0 0 1.1930 9.3862 -1.0082 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 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 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03890024 > -3.93491 > 0.000132638 > 1 > ZINC03890024-2131 $$$$ ZINC03890042 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.0423 1.8807 2.4874 C 0 0 0 0 0 0 -6.6171 2.1837 2.0222 C 0 0 0 0 0 0 -6.2359 3.4484 2.5450 O 0 0 0 0 0 0 -5.0017 3.9543 2.2038 C 0 0 0 0 0 0 -4.7061 5.2581 2.6468 C 0 0 0 0 0 0 -3.4674 5.8577 2.3526 C 0 0 0 0 0 0 -2.4936 5.1471 1.6203 C 0 0 0 0 0 0 -2.7887 3.8490 1.1544 C 0 0 0 0 0 0 -4.0308 3.2531 1.4472 C 0 0 0 0 0 0 -1.2602 5.7282 1.3405 N 0 0 0 0 0 0 -0.3298 5.5918 2.2238 C 0 0 0 0 0 0 -0.2010 4.9321 3.5451 C 0 0 0 0 0 0 -1.0879 4.1800 4.3385 C 0 0 0 0 0 0 -0.6099 3.6935 5.5771 C 0 0 0 0 0 0 0.7191 3.9576 5.9967 C 0 0 0 0 0 0 1.6012 4.7139 5.1879 C 0 0 0 0 0 0 1.1097 5.1916 3.9581 C 0 0 0 0 0 0 1.7612 5.9845 2.9187 C 0 0 0 0 0 0 0.8743 6.1836 1.9353 N 0 0 0 0 0 0 -8.1016 1.8538 3.5756 H 0 0 0 0 0 0 -8.7383 2.6416 2.1333 H 0 0 0 0 0 0 -8.3808 0.9160 2.1092 H 0 0 0 0 0 0 -6.5824 2.1948 0.9315 H 0 0 0 0 0 0 -5.9421 1.4045 2.3791 H 0 0 0 0 0 0 -5.4475 5.8054 3.2112 H 0 0 0 0 0 0 -3.2747 6.8646 2.6939 H 0 0 0 0 0 0 -2.0660 3.3004 0.5675 H 0 0 0 0 0 0 -4.2177 2.2571 1.0755 H 0 0 0 0 0 0 -2.1016 3.9762 4.0209 H 0 0 0 0 0 0 -1.2668 3.1130 6.2111 H 0 0 0 0 0 0 1.0587 3.5729 6.9498 H 0 0 0 0 0 0 2.6125 4.9102 5.5144 H 0 0 0 0 0 0 3.4138 6.9825 2.1836 H 0 0 0 0 0 0 0.9952 6.6914 1.0735 H 0 0 0 0 0 0 3.0220 6.4364 2.9376 N 0 3 0 0 0 0 3.6114 6.2298 3.7326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 2 0 0 0 19 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03890042 > 38.8864 > 7.44621e-05 > 1 > ZINC03890042-2132 $$$$ ZINC03890043 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.4232 3.0313 1.1378 C 0 0 0 0 0 0 -2.9787 3.4505 0.9554 C 0 0 0 0 0 0 -2.2493 3.9673 2.0431 C 0 0 0 0 0 0 -0.9047 4.3446 1.8741 C 0 0 0 0 0 0 -0.2785 4.2201 0.6145 C 0 0 0 0 0 0 -1.0034 3.6731 -0.4738 C 0 0 0 0 0 0 -2.3520 3.2994 -0.2973 C 0 0 0 0 0 0 -0.3522 3.4731 -1.8315 C 0 0 0 0 0 0 1.0481 4.6240 0.4701 N 0 0 0 0 0 0 1.2523 5.8589 0.1585 C 0 0 0 0 0 0 0.4044 7.0413 -0.1235 C 0 0 0 0 0 0 -0.9882 7.2422 -0.1596 C 0 0 0 0 0 0 -1.4567 8.5379 -0.4767 C 0 0 0 0 0 0 -0.5473 9.5920 -0.7492 C 0 0 0 0 0 0 0.8512 9.3751 -0.7119 C 0 0 0 0 0 0 1.3012 8.0795 -0.3939 C 0 0 0 0 0 0 2.6559 7.5448 -0.2814 C 0 0 0 0 0 0 2.5626 6.2481 0.0393 N 0 0 0 0 0 0 -4.4769 1.9752 1.4036 H 0 0 0 0 0 0 -4.9027 3.6078 1.9295 H 0 0 0 0 0 0 -4.9930 3.1824 0.2204 H 0 0 0 0 0 0 -2.7151 4.0657 3.0136 H 0 0 0 0 0 0 -0.3569 4.7297 2.7221 H 0 0 0 0 0 0 -2.9096 2.8807 -1.1234 H 0 0 0 0 0 0 -0.1622 4.4332 -2.3102 H 0 0 0 0 0 0 0.5941 2.9420 -1.7252 H 0 0 0 0 0 0 -0.9877 2.8843 -2.4938 H 0 0 0 0 0 0 -1.6829 6.4384 0.0461 H 0 0 0 0 0 0 -2.5215 8.7255 -0.5119 H 0 0 0 0 0 0 -0.9336 10.5742 -0.9895 H 0 0 0 0 0 0 1.5375 10.1829 -0.9223 H 0 0 0 0 0 0 4.7044 7.7939 -0.3709 H 0 0 0 0 0 0 3.3032 5.5837 0.1978 H 0 0 0 0 0 0 3.7955 8.2244 -0.4652 N 0 3 0 0 0 0 3.7550 9.2057 -0.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 2 0 0 0 18 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03890043 > 34.2031 > 0.000105496 > 1 > ZINC03890043-2133 $$$$ ZINC03890045 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0357 -1.2691 0.8317 C 0 0 0 0 0 0 2.1093 -0.2090 0.6914 C 0 0 0 0 0 0 2.4686 0.5845 1.7976 C 0 0 0 0 0 0 3.4777 1.5561 1.6693 C 0 0 0 0 0 0 4.1313 1.7503 0.4330 C 0 0 0 0 0 0 3.7893 0.9342 -0.6735 C 0 0 0 0 0 0 2.7744 -0.0358 -0.5384 C 0 0 0 0 0 0 4.5111 1.0722 -2.0033 C 0 0 0 0 0 0 5.1001 2.7548 0.3199 N 0 0 0 0 0 0 4.7214 3.9534 0.0098 C 0 0 0 0 0 0 5.4780 5.1996 -0.1736 C 0 0 0 0 0 0 6.8476 5.4906 -0.0653 C 0 0 0 0 0 0 7.2500 6.8239 -0.3128 C 0 0 0 0 0 0 6.2967 7.8183 -0.6564 C 0 0 0 0 0 0 4.9190 7.5049 -0.7610 C 0 0 0 0 0 0 4.5351 6.1738 -0.5114 C 0 0 0 0 0 0 3.2215 5.5339 -0.5351 C 0 0 0 0 0 0 3.3919 4.2432 -0.2250 N 0 0 0 0 0 0 0.4939 -1.4044 -0.1049 H 0 0 0 0 0 0 1.4851 -2.2238 1.1070 H 0 0 0 0 0 0 0.3128 -0.9978 1.6018 H 0 0 0 0 0 0 1.9823 0.4398 2.7523 H 0 0 0 0 0 0 3.7520 2.1473 2.5317 H 0 0 0 0 0 0 2.5140 -0.6667 -1.3771 H 0 0 0 0 0 0 4.2559 2.0145 -2.4865 H 0 0 0 0 0 0 5.5910 1.0409 -1.8529 H 0 0 0 0 0 0 4.2510 0.2604 -2.6834 H 0 0 0 0 0 0 7.5627 4.7222 0.1979 H 0 0 0 0 0 0 8.2965 7.0883 -0.2390 H 0 0 0 0 0 0 6.6328 8.8307 -0.8403 H 0 0 0 0 0 0 4.1998 8.2678 -1.0230 H 0 0 0 0 0 0 1.1787 5.6160 -0.8108 H 0 0 0 0 0 0 2.7048 3.5054 -0.1553 H 0 0 0 0 0 0 2.0523 6.1233 -0.8162 N 0 3 0 0 0 0 2.0318 7.1092 -1.0381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 2 0 0 0 18 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03890045 > 35.6429 > 0.000130256 > 1 > ZINC03890045-2134 $$$$ ZINC03890049 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.3617 0.3048 2.5107 C 0 0 0 0 0 0 -5.9060 0.0155 2.1889 C 0 0 0 0 0 0 -4.9119 0.9228 2.6101 C 0 0 0 0 0 0 -3.5572 0.6825 2.3171 C 0 0 0 0 0 0 -3.1812 -0.4774 1.6090 C 0 0 0 0 0 0 -4.1764 -1.3743 1.1659 C 0 0 0 0 0 0 -5.5362 -1.1381 1.4575 C 0 0 0 0 0 0 -6.5855 -2.1209 0.9680 C 0 0 0 0 0 0 -1.8391 -0.7275 1.3375 N 0 0 0 0 0 0 -1.1896 -1.4304 2.2023 C 0 0 0 0 0 0 -1.5021 -2.0881 3.4935 C 0 0 0 0 0 0 -2.6732 -2.1829 4.2689 C 0 0 0 0 0 0 -2.6021 -2.9101 5.4793 C 0 0 0 0 0 0 -1.3887 -3.5194 5.8900 C 0 0 0 0 0 0 -0.2183 -3.4158 5.1004 C 0 0 0 0 0 0 -0.3057 -2.6884 3.8981 C 0 0 0 0 0 0 0.7061 -2.4048 2.8834 C 0 0 0 0 0 0 0.1322 -1.6698 1.9225 N 0 0 0 0 0 0 -7.9393 0.4197 1.5931 H 0 0 0 0 0 0 -7.7962 -0.5071 3.0941 H 0 0 0 0 0 0 -7.4690 1.2241 3.0873 H 0 0 0 0 0 0 -5.1853 1.8166 3.1528 H 0 0 0 0 0 0 -2.8118 1.3954 2.6393 H 0 0 0 0 0 0 -3.8959 -2.2495 0.5974 H 0 0 0 0 0 0 -7.2895 -1.6241 0.2997 H 0 0 0 0 0 0 -6.1357 -2.9486 0.4192 H 0 0 0 0 0 0 -7.1422 -2.5388 1.8069 H 0 0 0 0 0 0 -3.5996 -1.7188 3.9573 H 0 0 0 0 0 0 -3.4846 -3.0017 6.0983 H 0 0 0 0 0 0 -1.3627 -4.0701 6.8215 H 0 0 0 0 0 0 0.7024 -3.8826 5.4202 H 0 0 0 0 0 0 2.6357 -2.5737 2.1665 H 0 0 0 0 0 0 0.5444 -1.3031 1.0794 H 0 0 0 0 0 0 1.9842 -2.8052 2.9029 N 0 3 0 0 0 0 2.3189 -3.3593 3.6793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 2 0 0 0 18 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03890049 > 36.7034 > 8.77901e-05 > 1 > ZINC03890049-2135 $$$$ ZINC03890095 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.3915 0.1394 0.0414 C 0 0 0 0 0 0 -4.9792 0.6861 0.0385 C 0 0 0 0 0 0 -4.3148 0.9343 1.2544 C 0 0 0 0 0 0 -3.0023 1.4486 1.2593 C 0 0 0 0 0 0 -2.3381 1.7050 0.0330 C 0 0 0 0 0 0 -3.0200 1.4814 -1.1899 C 0 0 0 0 0 0 -4.3324 0.9669 -1.1799 C 0 0 0 0 0 0 -2.3559 1.7881 -2.5213 C 0 0 0 0 0 0 -1.0329 2.1995 0.0302 N 0 0 0 0 0 0 -0.0268 1.4111 0.0124 C 0 0 0 0 0 0 0.0621 -0.0687 -0.0081 C 0 0 0 0 0 0 -0.9157 -1.0867 -0.0147 C 0 0 0 0 0 0 -0.4910 -2.4346 -0.0358 C 0 0 0 0 0 0 0.8869 -2.7576 -0.0501 C 0 0 0 0 0 0 1.8616 -1.7365 -0.0435 C 0 0 0 0 0 0 1.4113 -0.4053 -0.0224 C 0 0 0 0 0 0 2.1814 0.7585 -0.0123 N 0 0 0 0 0 0 1.4217 1.8610 0.0080 C 0 0 0 0 0 0 1.8322 3.0203 0.0205 O 0 0 0 0 0 0 -2.3189 1.7196 2.5887 C 0 0 0 0 0 0 -7.1103 0.9589 0.0577 H 0 0 0 0 0 0 -6.5777 -0.4641 -0.8475 H 0 0 0 0 0 0 -6.5648 -0.4880 0.9161 H 0 0 0 0 0 0 -4.8180 0.7349 2.1892 H 0 0 0 0 0 0 -4.8491 0.7925 -2.1123 H 0 0 0 0 0 0 -1.5475 1.0825 -2.7115 H 0 0 0 0 0 0 -3.0650 1.7262 -3.3465 H 0 0 0 0 0 0 -1.9394 2.7960 -2.5135 H 0 0 0 0 0 0 -1.9706 -0.8575 -0.0040 H 0 0 0 0 0 0 -1.2282 -3.2251 -0.0411 H 0 0 0 0 0 0 1.1944 -3.7935 -0.0662 H 0 0 0 0 0 0 2.9150 -1.9772 -0.0543 H 0 0 0 0 0 0 3.1880 0.7686 -0.0195 H 0 0 0 0 0 0 -1.9024 2.7274 2.6019 H 0 0 0 0 0 0 -3.0161 1.6354 3.4221 H 0 0 0 0 0 0 -1.5080 1.0093 2.7482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03890095 > 30.1134 > 0.000104271 > 1 > ZINC03890095-2136 $$$$ ZINC03890097 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.7671 -0.1010 0.0415 C 0 0 0 0 0 0 -7.8342 1.0925 0.0709 C 0 0 0 0 0 0 -8.3595 2.3996 0.0929 C 0 0 0 0 0 0 -7.4909 3.5082 0.1167 C 0 0 0 0 0 0 -6.0957 3.3049 0.1142 C 0 0 0 0 0 0 -5.5554 2.0018 0.0918 C 0 0 0 0 0 0 -6.4376 0.8955 0.0687 C 0 0 0 0 0 0 -4.2108 1.8773 0.0893 N 0 0 0 0 0 0 -3.4439 0.7184 0.0983 C 0 0 0 0 0 0 -2.1014 0.7024 0.0437 C 0 0 0 0 0 0 -1.2628 -0.5079 0.0566 C 0 0 0 0 0 0 -1.6127 -1.6871 0.1168 O 0 0 0 0 0 0 0.0892 0.0282 -0.0197 C 0 0 0 0 0 0 1.3330 -0.6251 -0.0451 C 0 0 0 0 0 0 2.4947 0.1761 -0.1239 C 0 0 0 0 0 0 2.3923 1.5896 -0.1749 C 0 0 0 0 0 0 1.1279 2.2219 -0.1479 C 0 0 0 0 0 0 -0.0216 1.4159 -0.0693 C 0 0 0 0 0 0 -1.3264 1.8341 -0.0322 O 0 0 0 0 0 0 3.5182 2.3551 -0.2508 O 0 0 0 0 0 0 -8.0545 4.9144 0.1374 C 0 0 0 0 0 0 -8.9252 -0.4292 -0.9861 H 0 0 0 0 0 0 -8.3492 -0.9337 0.6080 H 0 0 0 0 0 0 -9.7359 0.1471 0.4760 H 0 0 0 0 0 0 -9.4297 2.5518 0.0895 H 0 0 0 0 0 0 -5.4382 4.1616 0.1295 H 0 0 0 0 0 0 -6.0657 -0.1160 0.0445 H 0 0 0 0 0 0 -3.6937 2.7454 0.0650 H 0 0 0 0 0 0 -3.9915 -0.2097 0.1620 H 0 0 0 0 0 0 1.3910 -1.7035 -0.0053 H 0 0 0 0 0 0 3.4616 -0.3050 -0.1447 H 0 0 0 0 0 0 1.0457 3.2982 -0.1866 H 0 0 0 0 0 0 4.3212 1.8577 -0.2646 H 0 0 0 0 0 0 -8.1619 5.2915 -0.8799 H 0 0 0 0 0 0 -9.0338 4.9355 0.6167 H 0 0 0 0 0 0 -7.3980 5.5893 0.6873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03890097 > 43.3506 > 0.00016965 > 1 > ZINC03890097-2137 $$$$ ZINC03890259 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.2346 4.7034 -1.9817 C 0 0 0 0 0 0 2.1995 5.1409 -0.9988 N 0 3 2 0 0 0 2.6570 6.4048 -0.3381 C 0 0 0 0 0 0 3.2216 6.0293 1.0314 C 0 0 0 0 0 0 2.3102 4.8883 1.4476 C 0 0 0 0 0 0 2.1124 4.1251 0.1267 C 0 0 1 0 0 0 3.0012 3.4921 0.0694 H 0 0 0 0 0 0 0.9371 3.1226 0.1199 C 0 0 0 0 0 0 -0.2877 3.3642 0.7982 C 0 0 0 0 0 0 -1.3103 2.3903 0.7774 C 0 0 0 0 0 0 -1.1068 1.1768 0.0898 C 0 0 0 0 0 0 1.0824 1.8821 -0.5471 C 0 0 0 0 0 0 -2.0330 0.2073 0.0450 N 0 0 0 0 0 0 0.8824 5.3460 -1.6961 C 0 0 0 0 0 0 0.8814 6.3895 -2.8096 C 0 0 0 0 0 0 0.5578 7.7382 -2.5329 C 0 0 0 0 0 0 0.5541 8.6939 -3.5664 C 0 0 0 0 0 0 0.8579 8.3091 -4.8848 C 0 0 0 0 0 0 1.1542 6.9648 -5.1735 C 0 0 0 0 0 0 1.1585 6.0063 -4.1427 C 0 0 0 0 0 0 2.9420 3.7814 -2.4854 H 0 0 0 0 0 0 3.4148 5.4569 -2.7498 H 0 0 0 0 0 0 4.1997 4.5310 -1.5014 H 0 0 0 0 0 0 3.3697 6.9762 -0.9369 H 0 0 0 0 0 0 1.8122 7.0699 -0.1572 H 0 0 0 0 0 0 4.2542 5.6850 0.9422 H 0 0 0 0 0 0 3.2117 6.8625 1.7374 H 0 0 0 0 0 0 1.3836 5.3183 1.8274 H 0 0 0 0 0 0 2.7384 4.2715 2.2406 H 0 0 0 0 0 0 -0.4688 4.2775 1.3474 H 0 0 0 0 0 0 -2.2365 2.5849 1.3054 H 0 0 0 0 0 0 1.9783 1.5639 -1.0709 H 0 0 0 0 0 0 -2.9206 0.2828 0.5264 H 0 0 0 0 0 0 -1.8861 -0.6825 -0.4127 H 0 0 0 0 0 0 0.5429 4.4091 -2.1403 H 0 0 0 0 0 0 0.1189 5.6308 -0.9705 H 0 0 0 0 0 0 0.2958 8.0679 -1.5377 H 0 0 0 0 0 0 0.3080 9.7263 -3.3559 H 0 0 0 0 0 0 0.8492 9.0443 -5.6788 H 0 0 0 0 0 0 1.3696 6.6736 -6.1931 H 0 0 0 0 0 0 1.3753 4.9794 -4.4013 H 0 0 0 0 0 0 0.0709 0.9843 -0.5435 N 0 3 0 0 0 0 0.2334 0.0977 -1.0334 H 0 0 0 0 0 0 1 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 14 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 8 1 0 0 0 8 12 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 13 1 0 0 0 11 42 2 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 M CHG 2 2 1 42 1 M END > ZINC03890259 > 2_R_6_14_3_1 > 6_S_2_8_5_7 > 130.723 > 8.80758e-05 > 1 > 2_R_6_14_3_1 > 6_S_2_8_5_7 > 2_R_6_14_3_1 > 6_S_2_8_5_7 > ZINC03890259-2138 $$$$ ZINC03890261 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.3520 -0.8973 -3.3330 C 0 0 0 0 0 0 4.0703 -0.6390 -2.0498 N 0 3 2 0 0 0 4.7184 0.7025 -2.1075 C 0 0 0 0 0 0 6.0867 0.5277 -2.7817 C 0 0 0 0 0 0 6.4111 -0.9643 -2.6764 C 0 0 0 0 0 0 5.2407 -1.5676 -1.8757 C 0 0 2 0 0 0 5.5538 -1.4689 -0.8331 H 0 0 0 0 0 0 4.9959 -3.0769 -2.0936 C 0 0 0 0 0 0 5.0800 -3.6949 -3.3700 C 0 0 0 0 0 0 4.8831 -5.0878 -3.4959 C 0 0 0 0 0 0 4.6129 -5.8621 -2.3495 C 0 0 0 0 0 0 4.7285 -3.9107 -0.9808 C 0 0 0 0 0 0 4.4308 -7.1903 -2.4004 N 0 0 0 0 0 0 3.1255 -0.7427 -0.8883 C 0 0 0 0 0 0 1.9382 0.2112 -0.9428 C 0 0 0 0 0 0 0.7142 -0.2075 -1.5137 C 0 0 0 0 0 0 -0.3817 0.6745 -1.5670 C 0 0 0 0 0 0 -0.2672 1.9739 -1.0402 C 0 0 0 0 0 0 0.9403 2.3895 -0.4501 C 0 0 0 0 0 0 2.0385 1.5106 -0.3950 C 0 0 0 0 0 0 2.6208 -0.1157 -3.5467 H 0 0 0 0 0 0 4.0334 -0.9183 -4.1840 H 0 0 0 0 0 0 2.8105 -1.8436 -3.3096 H 0 0 0 0 0 0 4.1036 1.4561 -2.6048 H 0 0 0 0 0 0 4.8940 1.0704 -1.0947 H 0 0 0 0 0 0 6.0430 0.8342 -3.8289 H 0 0 0 0 0 0 6.8479 1.1476 -2.3029 H 0 0 0 0 0 0 6.4858 -1.3650 -3.6867 H 0 0 0 0 0 0 7.3737 -1.1475 -2.1941 H 0 0 0 0 0 0 5.3021 -3.1300 -4.2646 H 0 0 0 0 0 0 4.9576 -5.5462 -4.4751 H 0 0 0 0 0 0 4.6758 -3.5698 0.0485 H 0 0 0 0 0 0 4.5053 -7.7152 -3.2631 H 0 0 0 0 0 0 4.2740 -7.7624 -1.5813 H 0 0 0 0 0 0 3.6532 -0.5664 0.0511 H 0 0 0 0 0 0 2.7368 -1.7598 -0.8206 H 0 0 0 0 0 0 0.5894 -1.2040 -1.9131 H 0 0 0 0 0 0 -1.3197 0.3572 -2.0028 H 0 0 0 0 0 0 -1.1123 2.6489 -1.0749 H 0 0 0 0 0 0 1.0145 3.3840 -0.0301 H 0 0 0 0 0 0 2.9443 1.8557 0.0835 H 0 0 0 0 0 0 4.5412 -5.2391 -1.1532 N 0 3 0 0 0 0 4.3604 -5.7969 -0.3113 H 0 0 0 0 0 0 1 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 14 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 8 1 0 0 0 8 12 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 13 1 0 0 0 11 42 2 0 0 0 12 32 1 0 0 0 12 42 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 M CHG 2 2 1 42 1 M END > ZINC03890261 > 2_R_6_14_3_1 > 6_R_2_8_5_7 > 130.001 > 9.74683e-05 > 1 > 2_R_6_14_3_1 > 6_R_2_8_5_7 > 2_R_6_14_3_1 > 6_R_2_8_5_7 > ZINC03890261-2139 $$$$ ZINC03890263 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.7125 0.8174 -0.8798 C 0 0 0 0 0 0 -3.0065 -0.5882 -0.3980 C 0 0 0 0 0 0 -4.3119 -0.9837 -0.0058 C 0 0 0 0 0 0 -4.5914 -2.2603 0.4170 C 0 0 0 0 0 0 -3.5616 -3.2251 0.4882 C 0 0 0 0 0 0 -3.5771 -4.5031 0.8490 N 0 0 0 0 0 0 -2.2682 -4.9455 0.7223 C 0 0 0 0 0 0 -1.4367 -3.9304 0.3253 C 0 0 0 0 0 0 -2.2568 -2.8171 0.1204 N 0 0 0 0 0 0 -2.0131 -1.5442 -0.3309 C 0 0 0 0 0 0 0.0209 -3.9123 0.0996 C 0 0 0 0 0 0 0.5903 -4.8911 -0.3765 O 0 0 0 0 0 0 0.6652 -2.8189 0.5274 N 0 0 0 0 0 0 1.9844 -2.5718 0.3612 N 0 0 0 0 0 0 2.4355 -1.3832 0.5766 C 0 0 0 0 0 0 1.6877 -0.2142 1.0048 C 0 0 0 0 0 0 1.8389 1.0653 0.5330 C 0 0 0 0 0 0 0.9658 2.0046 1.1583 C 0 0 0 0 0 0 0.1700 1.4344 2.1167 C 0 0 0 0 0 0 0.4895 -0.2690 2.2836 S 0 0 0 0 0 0 -1.9167 -6.3669 1.0373 C 0 0 0 0 0 0 -1.7479 1.1616 -0.5043 H 0 0 0 0 0 0 -2.6880 0.8463 -1.9697 H 0 0 0 0 0 0 -3.4751 1.5173 -0.5368 H 0 0 0 0 0 0 -5.1254 -0.2646 -0.0505 H 0 0 0 0 0 0 -5.5937 -2.5590 0.7000 H 0 0 0 0 0 0 -1.0041 -1.3211 -0.6544 H 0 0 0 0 0 0 0.1489 -2.0822 0.9826 H 0 0 0 0 0 0 3.4950 -1.2058 0.3889 H 0 0 0 0 0 0 2.5344 1.3574 -0.2413 H 0 0 0 0 0 0 0.9574 3.0517 0.8892 H 0 0 0 0 0 0 -0.5712 1.9086 2.7460 H 0 0 0 0 0 0 -1.1863 -6.4216 1.8442 H 0 0 0 0 0 0 -2.7919 -6.9408 1.3426 H 0 0 0 0 0 0 -1.4832 -6.8631 0.1687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03890263 > 10.0148 > 7.50991e-05 > 1 > ZINC03890263-2140 $$$$ ZINC03890335 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.5478 -0.5091 4.3501 C 0 0 0 0 0 0 -5.4850 0.3768 3.0923 C 0 0 0 0 0 0 -6.0507 1.7651 3.4488 C 0 0 0 0 0 0 -6.3712 -0.2398 1.9945 C 0 0 0 0 0 0 -4.0642 0.4874 2.6085 C 0 0 0 0 0 0 -3.2377 1.5647 2.4431 C 0 0 0 0 0 0 -2.0159 1.0154 1.9561 C 0 0 0 0 0 0 -2.0754 -0.3084 1.8218 N 0 0 0 0 0 0 -3.3262 -0.6122 2.2247 N 0 0 0 0 0 0 -3.6699 -1.5633 2.2381 H 0 0 0 0 0 0 -0.8377 1.8967 1.6462 C 0 0 0 0 0 0 -0.8876 3.1237 1.7484 O 0 0 0 0 0 0 0.2361 1.2017 1.2551 N 0 0 0 0 0 0 1.4326 1.7288 0.8852 N 0 0 0 0 0 0 2.3722 0.9602 0.4462 C 0 0 0 0 0 0 2.2750 -0.4856 0.1514 C 0 0 0 0 0 0 1.1492 -1.0446 -0.5014 C 0 0 0 0 0 0 1.0923 -2.4247 -0.7774 C 0 0 0 0 0 0 2.1670 -3.2590 -0.4171 C 0 0 0 0 0 0 3.3002 -2.7086 0.2113 C 0 0 0 0 0 0 3.3584 -1.3291 0.4897 C 0 0 0 0 0 0 4.4640 -0.8254 1.0904 F 0 0 0 0 0 0 -4.9269 -0.1004 5.1486 H 0 0 0 0 0 0 -6.5656 -0.5874 4.7340 H 0 0 0 0 0 0 -5.1965 -1.5217 4.1514 H 0 0 0 0 0 0 -6.0423 2.4315 2.5852 H 0 0 0 0 0 0 -7.0805 1.7016 3.8015 H 0 0 0 0 0 0 -5.4655 2.2426 4.2359 H 0 0 0 0 0 0 -6.0444 -1.2444 1.7257 H 0 0 0 0 0 0 -7.4117 -0.3106 2.3131 H 0 0 0 0 0 0 -6.3468 0.3641 1.0862 H 0 0 0 0 0 0 -3.4535 2.6052 2.6374 H 0 0 0 0 0 0 0.1313 0.1962 1.2313 H 0 0 0 0 0 0 3.3487 1.4179 0.2824 H 0 0 0 0 0 0 0.3253 -0.4164 -0.8094 H 0 0 0 0 0 0 0.2255 -2.8409 -1.2716 H 0 0 0 0 0 0 2.1266 -4.3179 -0.6291 H 0 0 0 0 0 0 4.1319 -3.3421 0.4824 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC03890335 > 33.5033 > 7.84073e-05 > 1 > ZINC03890335-2141 $$$$ ZINC03890444 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 10.0632 -0.2515 0.2760 C 0 0 0 0 0 0 9.5593 -1.3956 -0.6229 C 0 0 0 0 0 0 10.2575 -2.6981 -0.1865 C 0 0 0 0 0 0 9.9511 -1.1018 -2.0827 C 0 0 0 0 0 0 8.0647 -1.5256 -0.5050 C 0 0 0 0 0 0 7.2681 -2.5590 -0.0943 C 0 0 0 0 0 0 5.9374 -2.0609 -0.2081 C 0 0 0 0 0 0 5.9039 -0.8089 -0.6612 N 0 0 0 0 0 0 7.2050 -0.4992 -0.8342 N 0 0 0 0 0 0 7.5008 0.4068 -1.1729 H 0 0 0 0 0 0 4.7549 -2.9148 0.1572 C 0 0 0 0 0 0 4.8752 -4.0849 0.5249 O 0 0 0 0 0 0 3.5924 -2.2646 0.0355 N 0 0 0 0 0 0 2.3603 -2.7885 0.2683 N 0 0 0 0 0 0 1.3063 -2.0785 0.0490 C 0 0 0 0 0 0 1.2616 -0.7348 -0.5618 C 0 0 0 0 0 0 2.0093 -0.4084 -1.7185 C 0 0 0 0 0 0 1.9329 0.8830 -2.2764 C 0 0 0 0 0 0 1.0992 1.8543 -1.6897 C 0 0 0 0 0 0 0.3389 1.5316 -0.5506 C 0 0 0 0 0 0 0.4164 0.2417 0.0075 C 0 0 0 0 0 0 -0.4684 2.4622 0.0089 F 0 0 0 0 0 0 9.7990 -0.4280 1.3197 H 0 0 0 0 0 0 11.1479 -0.1507 0.2252 H 0 0 0 0 0 0 9.6337 0.7087 -0.0099 H 0 0 0 0 0 0 9.9455 -3.5422 -0.8031 H 0 0 0 0 0 0 11.3421 -2.6195 -0.2665 H 0 0 0 0 0 0 10.0242 -2.9462 0.8497 H 0 0 0 0 0 0 9.5184 -0.1668 -2.4389 H 0 0 0 0 0 0 11.0327 -1.0246 -2.1989 H 0 0 0 0 0 0 9.6058 -1.8944 -2.7481 H 0 0 0 0 0 0 7.5711 -3.5390 0.2445 H 0 0 0 0 0 0 3.6495 -1.3008 -0.2663 H 0 0 0 0 0 0 0.3494 -2.5043 0.3535 H 0 0 0 0 0 0 2.6380 -1.1498 -2.1929 H 0 0 0 0 0 0 2.5100 1.1266 -3.1570 H 0 0 0 0 0 0 1.0349 2.8461 -2.1130 H 0 0 0 0 0 0 -0.1733 0.0133 0.8834 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC03890444 > 27.2632 > 8.89079e-05 > 1 > ZINC03890444-2142 $$$$ ZINC03890549 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4626 7.5853 0.2851 C 0 0 0 0 0 0 -3.4498 6.0748 0.1703 C 0 0 0 0 0 0 -2.4473 5.4312 -0.5826 C 0 0 0 0 0 0 -2.4383 4.0274 -0.6916 C 0 0 0 0 0 0 -3.4262 3.2526 -0.0408 C 0 0 0 0 0 0 -4.4390 3.9037 0.6940 C 0 0 0 0 0 0 -4.4489 5.3081 0.8034 C 0 0 0 0 0 0 -3.4325 1.7801 -0.1282 C 0 0 0 0 0 0 -2.4244 1.0086 0.1004 N 0 0 0 0 0 0 -1.2632 1.5437 0.5597 N 0 0 0 0 0 0 -0.1308 0.8555 0.7688 C 0 0 0 0 0 0 -0.0063 -0.3407 0.5060 O 0 0 0 0 0 0 1.0082 1.6500 1.2852 C 0 0 0 0 0 0 2.3251 1.3084 1.2244 C 0 0 0 0 0 0 2.9744 2.3787 1.8253 C 0 0 0 0 0 0 2.1879 3.3501 2.2601 N 0 0 0 0 0 0 0.9544 2.8827 1.9218 N 0 0 0 0 0 0 0.1149 3.3864 2.1680 H 0 0 0 0 0 0 4.4470 2.2244 1.8712 C 0 0 0 0 0 0 4.6516 0.8860 1.0853 C 0 0 0 0 0 0 3.2584 0.2492 0.7618 C 0 0 0 0 0 0 -4.0443 8.0198 -0.5283 H 0 0 0 0 0 0 -3.9047 7.9018 1.2303 H 0 0 0 0 0 0 -2.4507 7.9892 0.2369 H 0 0 0 0 0 0 -1.6867 6.0116 -1.0862 H 0 0 0 0 0 0 -1.6754 3.5482 -1.2899 H 0 0 0 0 0 0 -5.2093 3.3279 1.1876 H 0 0 0 0 0 0 -5.2280 5.7933 1.3744 H 0 0 0 0 0 0 -4.3782 1.3081 -0.3976 H 0 0 0 0 0 0 -1.2791 2.5373 0.7200 H 0 0 0 0 0 0 4.9562 3.0627 1.3955 H 0 0 0 0 0 0 4.7956 2.1428 2.9007 H 0 0 0 0 0 0 5.1625 1.1054 0.1473 H 0 0 0 0 0 0 5.2910 0.1935 1.6332 H 0 0 0 0 0 0 3.1508 0.0302 -0.3010 H 0 0 0 0 0 0 3.1129 -0.6818 1.3109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03890549 > 52.1922 > 6.95064e-05 > 1 > ZINC03890549-2143 $$$$ ZINC03890563 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.5054 3.1572 -0.5945 C 0 0 0 0 0 0 2.1176 3.8323 -0.6415 C 0 0 0 0 0 0 1.7828 4.1152 -2.1195 C 0 0 0 0 0 0 2.2186 5.1655 0.1255 C 0 0 0 0 0 0 1.0079 2.9646 -0.0215 C 0 0 0 0 0 0 1.2596 1.6803 0.5165 C 0 0 0 0 0 0 0.2151 0.9187 1.0711 C 0 0 0 0 0 0 -1.0977 1.4208 1.0995 C 0 0 0 0 0 0 -1.3840 2.6988 0.5556 C 0 0 0 0 0 0 -0.3194 3.4526 0.0105 C 0 0 0 0 0 0 -2.7706 3.2598 0.4789 C 0 0 0 0 0 0 -3.5389 3.4384 1.4882 N 0 0 0 0 0 0 -2.9008 3.0667 2.7138 O 0 0 0 0 0 0 -3.2757 3.6297 -0.8748 C 0 0 0 0 0 0 -2.8586 2.9201 -2.0272 C 0 0 0 0 0 0 -3.3367 3.2708 -3.3050 C 0 0 0 0 0 0 -4.2456 4.3350 -3.4497 C 0 0 0 0 0 0 -4.6776 5.0446 -2.3143 C 0 0 0 0 0 0 -4.1976 4.6920 -1.0375 C 0 0 0 0 0 0 -2.0729 0.6556 1.6705 O 0 0 0 0 0 0 3.5160 2.2175 -1.1482 H 0 0 0 0 0 0 4.2711 3.7945 -1.0381 H 0 0 0 0 0 0 3.8189 2.9512 0.4297 H 0 0 0 0 0 0 0.8482 4.6643 -2.2338 H 0 0 0 0 0 0 2.5619 4.7095 -2.5980 H 0 0 0 0 0 0 1.6856 3.1871 -2.6842 H 0 0 0 0 0 0 2.4337 4.9952 1.1811 H 0 0 0 0 0 0 3.0143 5.7957 -0.2732 H 0 0 0 0 0 0 1.2968 5.7444 0.0709 H 0 0 0 0 0 0 2.2487 1.2501 0.5217 H 0 0 0 0 0 0 0.4231 -0.0570 1.4854 H 0 0 0 0 0 0 -0.5377 4.4254 -0.4046 H 0 0 0 0 0 0 -3.4460 3.4912 3.3637 H 0 0 0 0 0 0 -2.1680 2.0930 -1.9386 H 0 0 0 0 0 0 -3.0080 2.7190 -4.1740 H 0 0 0 0 0 0 -4.6147 4.6032 -4.4293 H 0 0 0 0 0 0 -5.3796 5.8591 -2.4206 H 0 0 0 0 0 0 -4.5403 5.2467 -0.1754 H 0 0 0 0 0 0 -2.7592 1.2334 1.9922 H 0 0 0 0 0 0 1 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 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 20 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 14 1 0 0 0 12 13 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 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03890563 > 35.9673 > 0.00011087 > 1 > ZINC03890563-2144 $$$$ ZINC03890604 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.5347 2.9902 0.0887 C 0 0 0 0 0 0 3.3365 1.5712 -0.4241 C 0 0 0 0 0 0 4.4719 0.7556 -0.6224 C 0 0 0 0 0 0 4.3322 -0.5645 -1.0893 C 0 0 0 0 0 0 3.0539 -1.0789 -1.3691 C 0 0 0 0 0 0 1.9170 -0.2726 -1.1762 C 0 0 0 0 0 0 2.0432 1.0513 -0.6939 C 0 0 0 0 0 0 0.8279 1.8689 -0.4910 C 0 0 0 0 0 0 -0.1733 1.5432 0.2535 N 0 0 0 0 0 0 -0.1082 0.4042 0.9914 N 0 0 0 0 0 0 -1.0976 -0.0664 1.7654 C 0 0 0 0 0 0 -2.2058 0.4636 1.8448 O 0 0 0 0 0 0 -0.7947 -1.3230 2.4900 C 0 0 0 0 0 0 -1.7021 -2.1813 3.0328 C 0 0 0 0 0 0 -0.9203 -3.1912 3.5778 C 0 0 0 0 0 0 0.3863 -3.0414 3.4310 N 0 0 0 0 0 0 0.4573 -1.8634 2.7515 N 0 0 0 0 0 0 1.3451 -1.4415 2.5213 H 0 0 0 0 0 0 -1.7100 -4.2597 4.2330 C 0 0 0 0 0 0 -3.1669 -3.7013 4.1067 C 0 0 0 0 0 0 -3.1577 -2.4043 3.2300 C 0 0 0 0 0 0 2.9797 3.1472 1.0144 H 0 0 0 0 0 0 4.5852 3.1981 0.2939 H 0 0 0 0 0 0 3.1906 3.7158 -0.6490 H 0 0 0 0 0 0 5.4618 1.1384 -0.4175 H 0 0 0 0 0 0 5.2078 -1.1803 -1.2398 H 0 0 0 0 0 0 2.9462 -2.0889 -1.7388 H 0 0 0 0 0 0 0.9401 -0.6737 -1.4107 H 0 0 0 0 0 0 0.7865 2.8295 -1.0057 H 0 0 0 0 0 0 0.7507 -0.1142 0.9089 H 0 0 0 0 0 0 -1.5950 -5.2057 3.7041 H 0 0 0 0 0 0 -1.4128 -4.4021 5.2721 H 0 0 0 0 0 0 -3.8517 -4.4505 3.7091 H 0 0 0 0 0 0 -3.5298 -3.4458 5.1029 H 0 0 0 0 0 0 -3.6727 -2.5649 2.2825 H 0 0 0 0 0 0 -3.6435 -1.5697 3.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03890604 > 55.8937 > 5.1439e-05 > 1 > ZINC03890604-2145 $$$$ ZINC03890623 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.9131 -0.0858 6.1943 C 0 0 0 0 0 0 -6.9087 0.9615 5.7832 C 0 0 0 0 0 0 -8.2511 0.6362 5.4180 C 0 0 0 0 0 0 -9.0090 1.7305 5.0980 C 0 0 0 0 0 0 -8.0950 3.2028 5.2371 S 0 0 0 0 0 0 -6.6703 2.3197 5.7181 C 0 0 0 0 0 0 -5.4652 3.0818 5.9768 C 0 0 0 0 0 0 -4.3141 2.8955 5.4289 N 0 0 0 0 0 0 -4.2035 1.9574 4.4535 N 0 0 0 0 0 0 -3.0723 1.5926 3.8406 C 0 0 0 0 0 0 -1.9701 2.1025 4.0522 O 0 0 0 0 0 0 -3.2849 0.4740 2.8511 C 0 0 0 0 0 0 -2.2275 -0.0596 2.0454 C 0 0 0 0 0 0 -2.8355 -1.0153 1.2910 C 0 0 0 0 0 0 -4.1591 -1.0509 1.6564 N 0 0 0 0 0 0 -4.8617 -1.6670 1.2686 H 0 0 0 0 0 0 -4.4469 -0.1425 2.6118 N 0 0 0 0 0 0 -2.1826 -1.8808 0.2691 C 0 0 0 0 0 0 -0.7755 -1.3451 -0.0782 C 0 0 0 0 0 0 -0.0040 -0.8310 1.1629 C 0 0 0 0 0 0 -0.7600 0.2742 1.9399 C 0 0 0 0 0 0 -5.1114 0.3278 6.8067 H 0 0 0 0 0 0 -6.3882 -0.8734 6.7793 H 0 0 0 0 0 0 -5.4550 -0.5575 5.3245 H 0 0 0 0 0 0 -8.6123 -0.3826 5.4074 H 0 0 0 0 0 0 -10.0452 1.7650 4.7927 H 0 0 0 0 0 0 -5.5644 3.8796 6.7134 H 0 0 0 0 0 0 -5.0463 1.4643 4.1859 H 0 0 0 0 0 0 -2.7958 -1.9454 -0.6302 H 0 0 0 0 0 0 -2.0971 -2.8923 0.6672 H 0 0 0 0 0 0 -0.8836 -0.5100 -0.7716 H 0 0 0 0 0 0 -0.2009 -2.1070 -0.6055 H 0 0 0 0 0 0 0.1599 -1.6757 1.8335 H 0 0 0 0 0 0 0.9870 -0.4739 0.8807 H 0 0 0 0 0 0 -0.3041 0.4004 2.9226 H 0 0 0 0 0 0 -0.6315 1.2282 1.4274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03890623 > 39.8823 > 0.000118033 > 1 > ZINC03890623-2146 $$$$ ZINC03890725 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.6205 -0.3338 -3.1499 C 0 0 0 0 0 0 -3.2407 -0.1084 -2.5674 C 0 0 0 0 0 0 -2.2143 0.4370 -3.3665 C 0 0 0 0 0 0 -0.9296 0.6439 -2.8265 C 0 0 0 0 0 0 -0.6622 0.3182 -1.4771 C 0 0 0 0 0 0 -1.6872 -0.2483 -0.6934 C 0 0 0 0 0 0 -2.9719 -0.4562 -1.2274 C 0 0 0 0 0 0 -1.4056 -0.5817 0.5945 O 0 0 0 0 0 0 0.5992 0.5098 -0.8985 N 0 0 0 0 0 0 1.1495 1.6635 -0.8408 C 0 0 0 0 0 0 0.5921 3.0109 -1.1587 C 0 0 0 0 0 0 -0.7481 3.3361 -0.8442 C 0 0 0 0 0 0 -1.2855 4.6073 -1.1313 C 0 0 0 0 0 0 -0.4675 5.5905 -1.7311 C 0 0 0 0 0 0 0.8757 5.2863 -2.0294 C 0 0 0 0 0 0 1.4080 4.0123 -1.7442 C 0 0 0 0 0 0 2.7190 3.7715 -2.0524 O 0 0 0 0 0 0 -1.0128 6.9705 -2.0538 C 0 0 0 0 0 0 -2.7362 4.8949 -0.7877 C 0 0 0 0 0 0 -4.6783 -1.3219 -3.6069 H 0 0 0 0 0 0 -5.3856 -0.2683 -2.3757 H 0 0 0 0 0 0 -4.8483 0.4122 -3.9117 H 0 0 0 0 0 0 -2.4052 0.6967 -4.3976 H 0 0 0 0 0 0 -0.1513 1.0593 -3.4497 H 0 0 0 0 0 0 -3.7430 -0.8867 -0.6055 H 0 0 0 0 0 0 -0.4736 -0.4388 0.7015 H 0 0 0 0 0 0 2.1887 1.6943 -0.5027 H 0 0 0 0 0 0 -1.3765 2.5967 -0.3694 H 0 0 0 0 0 0 1.5005 6.0420 -2.4819 H 0 0 0 0 0 0 3.1540 4.5053 -2.4585 H 0 0 0 0 0 0 -1.3694 7.4616 -1.1481 H 0 0 0 0 0 0 -0.2502 7.6085 -2.5010 H 0 0 0 0 0 0 -1.8420 6.8977 -2.7579 H 0 0 0 0 0 0 -2.8044 5.7088 -0.0658 H 0 0 0 0 0 0 -3.2931 5.1745 -1.6821 H 0 0 0 0 0 0 -3.2236 4.0212 -0.3535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03890725 > 9.30309 > 7.66507e-05 > 1 > ZINC03890725-2147 $$$$ ZINC03890726 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0108 0.6309 0.3845 C 0 0 0 0 0 0 0.4512 1.9142 0.9724 C 0 0 0 0 0 0 -0.7508 2.4424 0.4589 C 0 0 0 0 0 0 -1.3193 3.6259 0.9827 C 0 0 0 0 0 0 -0.6382 4.2988 2.0274 C 0 0 0 0 0 0 0.5657 3.7762 2.5418 C 0 0 0 0 0 0 1.1142 2.5856 2.0241 C 0 0 0 0 0 0 2.4094 2.0444 2.6034 C 0 0 0 0 0 0 -1.1327 5.4553 2.5659 O 0 0 0 0 0 0 -2.5898 4.1747 0.4313 C 0 0 0 0 0 0 -3.6799 3.5711 0.1409 N 0 0 0 0 0 0 -3.8507 2.2060 0.3979 C 0 0 0 0 0 0 -3.8558 1.2892 -0.6743 C 0 0 0 0 0 0 -4.0155 -0.0892 -0.4317 C 0 0 0 0 0 0 -4.1917 -0.5590 0.8837 C 0 0 0 0 0 0 -4.2195 0.3518 1.9570 C 0 0 0 0 0 0 -4.0592 1.7282 1.7132 C 0 0 0 0 0 0 -4.1203 2.6109 2.7471 O 0 0 0 0 0 0 -3.9880 -1.2040 -1.7473 Cl 0 0 0 0 0 0 1.0973 -0.1360 1.1544 H 0 0 0 0 0 0 0.3672 0.2385 -0.4035 H 0 0 0 0 0 0 1.9972 0.8052 -0.0454 H 0 0 0 0 0 0 -1.2426 1.9338 -0.3559 H 0 0 0 0 0 0 1.0766 4.2888 3.3434 H 0 0 0 0 0 0 3.1754 1.9773 1.8305 H 0 0 0 0 0 0 2.7922 2.6856 3.3976 H 0 0 0 0 0 0 2.2529 1.0506 3.0237 H 0 0 0 0 0 0 -0.6265 5.7763 3.2968 H 0 0 0 0 0 0 -2.5664 5.2572 0.2796 H 0 0 0 0 0 0 -3.7234 1.6409 -1.6866 H 0 0 0 0 0 0 -4.3154 -1.6158 1.0678 H 0 0 0 0 0 0 -4.3713 -0.0020 2.9660 H 0 0 0 0 0 0 -4.0914 3.4902 2.3954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 M END > ZINC03890726 > 8.31065 > 7.48664e-05 > 1 > ZINC03890726-2148 $$$$ ZINC03890733 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.1407 3.6787 -3.9571 C 0 0 0 0 0 0 -4.5308 3.1527 -2.7824 O 0 0 0 0 0 0 -4.5672 3.9873 -1.6912 C 0 0 0 0 0 0 -5.5858 4.1949 -0.9574 N 0 0 0 0 0 0 -6.8163 3.4544 -1.1473 C 0 0 0 0 0 0 -7.9590 4.3730 -1.5870 C 0 0 0 0 0 0 -9.2370 3.6482 -1.1486 C 0 0 0 0 0 0 -8.8225 2.6909 -0.0193 C 0 0 0 0 0 0 -7.3185 2.9006 0.1864 C 0 0 0 0 0 0 -3.2080 4.6355 -1.4305 C 0 0 1 0 0 0 -3.3682 5.5910 -0.9290 H 0 0 0 0 0 0 -2.2941 3.7687 -0.5902 C 0 0 0 0 0 0 -1.0229 3.3537 -0.9159 C 0 0 0 0 0 0 -0.5130 2.5739 0.1077 N 0 0 0 0 0 0 0.4075 2.1611 0.0919 H 0 0 0 0 0 0 -1.4214 2.4751 1.1379 C 0 0 0 0 0 0 -2.5586 3.2343 0.7279 C 0 0 0 0 0 0 -3.6387 3.3032 1.6423 C 0 0 0 0 0 0 -3.5948 2.6428 2.8874 C 0 0 0 0 0 0 -2.4607 1.8955 3.2559 C 0 0 0 0 0 0 -1.3661 1.8123 2.3766 C 0 0 0 0 0 0 -2.5273 4.8876 -2.6478 O 0 0 0 0 0 0 -4.8809 4.7242 -4.1361 H 0 0 0 0 0 0 -4.8043 3.1056 -4.8208 H 0 0 0 0 0 0 -6.2261 3.5965 -3.9190 H 0 0 0 0 0 0 -6.7225 2.6184 -1.8444 H 0 0 0 0 0 0 -7.8915 5.3283 -1.0633 H 0 0 0 0 0 0 -7.9481 4.5870 -2.6554 H 0 0 0 0 0 0 -9.6535 3.0797 -1.9811 H 0 0 0 0 0 0 -10.0006 4.3559 -0.8236 H 0 0 0 0 0 0 -9.0196 1.6603 -0.3174 H 0 0 0 0 0 0 -9.3790 2.8758 0.9003 H 0 0 0 0 0 0 -6.8024 1.9856 0.4798 H 0 0 0 0 0 0 -7.1628 3.6328 0.9808 H 0 0 0 0 0 0 -0.4446 3.5650 -1.8054 H 0 0 0 0 0 0 -4.5177 3.8732 1.3815 H 0 0 0 0 0 0 -4.4370 2.7127 3.5618 H 0 0 0 0 0 0 -2.4310 1.3916 4.2120 H 0 0 0 0 0 0 -0.4912 1.2459 2.6555 H 0 0 0 0 0 0 -2.6790 4.1172 -3.1759 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 10 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 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 36 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 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03890733 > 10_R_22_3_12_11 > 27.5371 > 5.57702e-05 > 1 > 10_R_22_3_12_11 > 10_R_22_3_12_11 > ZINC03890733-2149 $$$$ ZINC03890734 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4922 -3.3817 -3.4601 C 0 0 0 0 0 0 0.8650 -2.6110 -2.3200 O 0 0 0 0 0 0 1.5488 -3.3054 -1.3512 C 0 0 0 0 0 0 0.9967 -4.0272 -0.4608 N 0 0 0 0 0 0 -0.4466 -4.0651 -0.3389 C 0 0 0 0 0 0 -1.0053 -2.8062 0.3362 C 0 0 0 0 0 0 -2.3388 -3.2427 0.9545 C 0 0 0 0 0 0 -2.2722 -4.7724 1.0892 C 0 0 0 0 0 0 -0.8746 -5.1813 0.6130 C 0 0 0 0 0 0 3.0594 -3.0771 -1.4242 C 0 0 2 0 0 0 3.5628 -3.9587 -1.0247 H 0 0 0 0 0 0 3.5050 -1.8488 -0.6583 C 0 0 0 0 0 0 4.2257 -0.7857 -1.1534 C 0 0 0 0 0 0 4.4339 0.1422 -0.1478 N 0 0 0 0 0 0 4.9429 1.0037 -0.2773 H 0 0 0 0 0 0 3.8793 -0.2943 1.0345 C 0 0 0 0 0 0 3.2929 -1.5630 0.7442 C 0 0 0 0 0 0 2.6682 -2.2345 1.8242 C 0 0 0 0 0 0 2.6168 -1.6687 3.1148 C 0 0 0 0 0 0 3.1976 -0.4113 3.3633 C 0 0 0 0 0 0 3.8348 0.2797 2.3171 C 0 0 0 0 0 0 3.4864 -2.8988 -2.7632 O 0 0 0 0 0 0 1.2912 -3.3919 -4.2015 H 0 0 0 0 0 0 0.2391 -4.4183 -3.2288 H 0 0 0 0 0 0 -0.3813 -2.9279 -3.9279 H 0 0 0 0 0 0 -0.9444 -4.2202 -1.2971 H 0 0 0 0 0 0 -0.3331 -2.4756 1.1303 H 0 0 0 0 0 0 -1.1218 -1.9741 -0.3591 H 0 0 0 0 0 0 -3.1689 -2.9621 0.3050 H 0 0 0 0 0 0 -2.5010 -2.7571 1.9176 H 0 0 0 0 0 0 -3.0310 -5.2312 0.4540 H 0 0 0 0 0 0 -2.4593 -5.1038 2.1112 H 0 0 0 0 0 0 -0.8637 -6.1632 0.1386 H 0 0 0 0 0 0 -0.1996 -5.2231 1.4698 H 0 0 0 0 0 0 4.6095 -0.6286 -2.1525 H 0 0 0 0 0 0 2.2174 -3.2014 1.6580 H 0 0 0 0 0 0 2.1289 -2.2054 3.9167 H 0 0 0 0 0 0 3.1566 0.0182 4.3546 H 0 0 0 0 0 0 4.2876 1.2415 2.5022 H 0 0 0 0 0 0 2.8452 -2.3203 -3.1493 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 10 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 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 36 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 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03890734 > 10_S_22_3_12_11 > 27.3543 > 8.62247e-05 > 1 > 10_S_22_3_12_11 > 10_S_22_3_12_11 > ZINC03890734-2150 $$$$ ZINC03890798 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.5378 3.7034 7.5716 C 0 0 0 0 0 0 -7.2042 3.4277 6.1201 C 0 0 0 0 0 0 -8.1158 2.7251 5.3068 C 0 0 0 0 0 0 -7.8063 2.4684 3.9569 C 0 0 0 0 0 0 -6.5790 2.8988 3.4082 C 0 0 0 0 0 0 -5.6741 3.6175 4.2256 C 0 0 0 0 0 0 -5.9836 3.8749 5.5757 C 0 0 0 0 0 0 -6.2699 2.6192 1.9650 C 0 0 0 0 0 0 -7.1630 2.5647 1.1203 O 0 0 0 0 0 0 -4.9782 2.3724 1.7071 N 0 0 0 0 0 0 -4.4780 2.0575 0.4865 N 0 0 0 0 0 0 -3.2173 1.8310 0.3510 C 0 0 0 0 0 0 -2.2129 1.8085 1.4286 C 0 0 0 0 0 0 -0.9335 2.4474 1.4349 C 0 0 0 0 0 0 -0.2443 2.2246 2.5513 N 0 0 0 0 0 0 -1.0243 1.4167 3.2989 N 0 0 0 0 0 0 -2.1952 1.1573 2.6305 C 0 0 0 0 0 0 -3.3935 0.1232 3.3102 Cl 0 0 0 0 0 0 -0.5717 0.9528 4.5939 C 0 0 0 0 0 0 -0.3199 3.3117 0.3702 C 0 0 0 0 0 0 -7.1991 2.8785 8.1986 H 0 0 0 0 0 0 -7.0559 4.6188 7.9163 H 0 0 0 0 0 0 -8.6135 3.8194 7.7075 H 0 0 0 0 0 0 -9.0576 2.3824 5.7110 H 0 0 0 0 0 0 -8.5132 1.9347 3.3363 H 0 0 0 0 0 0 -4.7429 3.9900 3.8245 H 0 0 0 0 0 0 -5.2836 4.4237 6.1895 H 0 0 0 0 0 0 -4.3255 2.3805 2.4728 H 0 0 0 0 0 0 -2.8458 1.6613 -0.6601 H 0 0 0 0 0 0 -1.2944 1.2378 5.3585 H 0 0 0 0 0 0 -0.4764 -0.1331 4.5800 H 0 0 0 0 0 0 0.3963 1.3910 4.8397 H 0 0 0 0 0 0 -0.0414 2.7188 -0.5008 H 0 0 0 0 0 0 0.5798 3.8130 0.7292 H 0 0 0 0 0 0 -1.0158 4.0836 0.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03890798 > 12.9942 > 7.05364e-05 > 1 > ZINC03890798-2151 $$$$ ZINC03890985 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.1483 -1.8845 0.4501 C 0 0 0 0 0 0 -3.6929 -0.4639 0.2742 C 0 0 0 0 0 0 -2.3586 0.0422 0.2475 C 0 0 0 0 0 0 -2.5733 1.3762 0.0384 C 0 0 0 0 0 0 -3.9266 1.6475 -0.0139 N 0 0 0 0 0 0 -4.6092 0.4855 0.1222 N 0 0 0 0 0 0 -4.6217 2.8675 -0.2074 C 0 0 0 0 0 0 -4.2010 4.0545 0.4337 C 0 0 0 0 0 0 -4.9059 5.2581 0.2354 C 0 0 0 0 0 0 -6.0402 5.2824 -0.5985 C 0 0 0 0 0 0 -6.4732 4.1010 -1.2303 C 0 0 0 0 0 0 -5.7683 2.8974 -1.0324 C 0 0 0 0 0 0 -1.3767 2.5956 -0.2043 Cl 0 0 0 0 0 0 -1.1054 -0.7224 0.3556 C 0 0 0 0 0 0 -0.1229 -0.4625 1.1466 N 0 0 0 0 0 0 -0.2340 0.5504 2.0478 N 0 0 0 0 0 0 0.7696 0.9414 2.9211 C 0 0 0 0 0 0 0.6637 1.8575 3.7324 O 0 0 0 0 0 0 1.8722 0.1875 2.7654 O 0 0 0 0 0 0 3.0048 0.4502 3.5731 C 0 0 0 0 0 0 -3.6383 -2.3595 1.2882 H 0 0 0 0 0 0 -5.2201 -1.9408 0.6449 H 0 0 0 0 0 0 -3.9442 -2.4732 -0.4440 H 0 0 0 0 0 0 -3.3424 4.0510 1.0887 H 0 0 0 0 0 0 -4.5780 6.1625 0.7274 H 0 0 0 0 0 0 -6.5816 6.2057 -0.7487 H 0 0 0 0 0 0 -7.3476 4.1155 -1.8646 H 0 0 0 0 0 0 -6.1077 1.9921 -1.5152 H 0 0 0 0 0 0 -1.0154 -1.5997 -0.2856 H 0 0 0 0 0 0 -1.0999 1.0634 2.0882 H 0 0 0 0 0 0 3.3672 1.4665 3.4129 H 0 0 0 0 0 0 2.7634 0.3296 4.6299 H 0 0 0 0 0 0 3.8081 -0.2427 3.3241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03890985 > 9.09343 > 9.6659e-05 > 1 > ZINC03890985-2152 $$$$ ZINC03890986 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.2681 -1.9879 0.1451 C 0 0 0 0 0 0 -3.8174 -0.5558 0.2192 C 0 0 0 0 0 0 -2.5355 -0.0450 0.6003 C 0 0 0 0 0 0 -2.7390 1.3057 0.4601 C 0 0 0 0 0 0 -4.0369 1.5582 0.0657 N 0 0 0 0 0 0 -4.6885 0.3917 -0.1037 N 0 0 0 0 0 0 -4.6872 2.7909 -0.1829 C 0 0 0 0 0 0 -4.4915 3.8921 0.6809 C 0 0 0 0 0 0 -5.1326 5.1194 0.4206 C 0 0 0 0 0 0 -5.9758 5.2509 -0.6998 C 0 0 0 0 0 0 -6.1848 4.1527 -1.5562 C 0 0 0 0 0 0 -5.5450 2.9248 -1.2964 C 0 0 0 0 0 0 -1.8362 2.3112 0.6341 O 0 0 0 0 0 0 -1.3798 -0.8890 0.9960 C 0 0 0 0 0 0 -0.2540 -0.5509 1.5251 N 0 0 0 0 0 0 0.0247 0.7476 1.7864 N 0 0 0 0 0 0 1.1720 1.1989 2.4218 C 0 0 0 0 0 0 1.4407 2.3814 2.6230 O 0 0 0 0 0 0 1.9577 0.1710 2.7929 O 0 0 0 0 0 0 3.1781 0.4430 3.4566 C 0 0 0 0 0 0 -4.1371 -2.4896 1.1038 H 0 0 0 0 0 0 -5.3228 -2.0645 -0.1225 H 0 0 0 0 0 0 -3.6989 -2.5388 -0.6035 H 0 0 0 0 0 0 -3.8685 3.7982 1.5591 H 0 0 0 0 0 0 -4.9852 5.9585 1.0856 H 0 0 0 0 0 0 -6.4704 6.1915 -0.8972 H 0 0 0 0 0 0 -6.8389 4.2493 -2.4108 H 0 0 0 0 0 0 -5.7103 2.0819 -1.9527 H 0 0 0 0 0 0 -2.2232 3.0958 0.2686 H 0 0 0 0 0 0 -1.5132 -1.9574 0.8262 H 0 0 0 0 0 0 -0.6362 1.4475 1.4485 H 0 0 0 0 0 0 3.8329 1.0494 2.8296 H 0 0 0 0 0 0 3.0000 0.9759 4.3914 H 0 0 0 0 0 0 3.6921 -0.4899 3.6868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03890986 > 1.77952 > 4.02954e-05 > 1 > ZINC03890986-2153 $$$$ ZINC03891002 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.1690 1.3367 -0.0129 C 0 0 0 0 0 0 -0.7634 1.7318 1.3453 C 0 0 0 0 0 0 -0.0260 1.1369 2.4535 N 0 0 0 0 0 0 1.0305 1.7753 3.1146 C 0 0 0 0 0 0 1.6141 3.0408 2.8859 C 0 0 0 0 0 0 2.6762 3.4893 3.6918 C 0 0 0 0 0 0 3.1600 2.6742 4.7301 C 0 0 0 0 0 0 2.5834 1.4109 4.9579 C 0 0 0 0 0 0 1.5161 0.9406 4.1571 C 0 0 0 0 0 0 0.7359 -0.2600 4.1176 C 0 0 0 0 0 0 -0.2026 -0.1333 3.0519 C 0 0 0 0 0 0 -1.0852 -1.2157 2.7911 C 0 0 0 0 0 0 -1.0117 -2.3669 3.6167 C 0 0 0 0 0 0 -0.1115 -2.4567 4.6239 N 0 0 0 0 0 0 0.7429 -1.4478 4.8797 C 0 0 0 0 0 0 -1.8551 -3.4672 3.3589 N 0 0 0 0 0 0 -2.2169 -4.2533 4.3205 C 0 0 0 0 0 0 -3.0463 -5.3564 4.1564 N 0 0 0 0 0 0 -3.6864 -5.6580 2.8821 C 0 0 0 0 0 0 -3.3280 -6.2612 5.2610 C 0 0 0 0 0 0 -2.0490 -1.1595 1.6949 C 0 0 0 0 0 0 -2.8118 -1.1078 0.8244 N 0 0 0 0 0 0 -0.1914 0.2567 -0.1592 H 0 0 0 0 0 0 0.8682 1.6622 -0.0969 H 0 0 0 0 0 0 -0.7300 1.7920 -0.8290 H 0 0 0 0 0 0 -0.7456 2.8159 1.4514 H 0 0 0 0 0 0 -1.8165 1.4675 1.4156 H 0 0 0 0 0 0 1.2548 3.6756 2.0902 H 0 0 0 0 0 0 3.1196 4.4582 3.5130 H 0 0 0 0 0 0 3.9756 3.0158 5.3508 H 0 0 0 0 0 0 2.9654 0.7906 5.7553 H 0 0 0 0 0 0 1.4386 -1.5859 5.6941 H 0 0 0 0 0 0 -1.8968 -4.0917 5.3525 H 0 0 0 0 0 0 -2.9422 -5.9826 2.1539 H 0 0 0 0 0 0 -4.4340 -6.4454 2.9812 H 0 0 0 0 0 0 -4.1843 -4.7727 2.4835 H 0 0 0 0 0 0 -4.2591 -5.9777 5.7526 H 0 0 0 0 0 0 -3.4259 -7.2882 4.9076 H 0 0 0 0 0 0 -2.5304 -6.2446 6.0055 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 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 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 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 20 39 1 0 0 0 21 22 3 0 0 0 M END > ZINC03891002 > 6.45673 > 7.24963e-05 > 1 > ZINC03891002-2154 $$$$ ZINC03891014 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.3154 0.7541 -0.1698 C 0 0 0 0 0 0 4.8253 0.6339 -0.1909 C 0 0 0 0 0 0 4.0311 -0.4496 -0.4411 C 0 0 0 0 0 0 2.6797 -0.0162 -0.3323 C 0 0 0 0 0 0 2.6638 1.3217 -0.0440 C 0 0 0 0 0 0 3.9925 1.7215 0.0511 N 0 0 0 0 0 0 4.4305 3.0298 0.3427 C 0 0 0 0 0 0 4.8115 3.3667 1.6569 C 0 0 0 0 0 0 5.2479 4.6744 1.9480 C 0 0 0 0 0 0 5.3027 5.6427 0.9255 C 0 0 0 0 0 0 4.9215 5.3045 -0.3885 C 0 0 0 0 0 0 4.4850 3.9971 -0.6807 C 0 0 0 0 0 0 1.5370 2.2877 0.1671 C 0 0 0 0 0 0 1.4779 -0.8509 -0.5379 C 0 0 0 0 0 0 1.3288 -2.0748 -0.1621 N 0 0 0 0 0 0 2.2984 -2.6611 0.5885 N 0 0 0 0 0 0 2.2822 -3.9807 1.0138 C 0 0 0 0 0 0 3.1662 -4.5059 1.6864 O 0 0 0 0 0 0 1.1729 -4.6139 0.5918 O 0 0 0 0 0 0 0.9861 -5.9752 0.9323 C 0 0 0 0 0 0 6.6558 1.5108 -0.8770 H 0 0 0 0 0 0 6.6696 1.0335 0.8227 H 0 0 0 0 0 0 6.7872 -0.1909 -0.4392 H 0 0 0 0 0 0 4.3876 -1.4398 -0.6889 H 0 0 0 0 0 0 4.7670 2.6207 2.4371 H 0 0 0 0 0 0 5.5402 4.9338 2.9553 H 0 0 0 0 0 0 5.6378 6.6456 1.1493 H 0 0 0 0 0 0 4.9645 6.0468 -1.1723 H 0 0 0 0 0 0 4.1931 3.7319 -1.6865 H 0 0 0 0 0 0 1.6760 2.8545 1.0882 H 0 0 0 0 0 0 1.4763 2.9966 -0.6587 H 0 0 0 0 0 0 0.5773 1.7769 0.2412 H 0 0 0 0 0 0 0.6384 -0.3788 -1.0488 H 0 0 0 0 0 0 3.0882 -2.0900 0.8539 H 0 0 0 0 0 0 1.7950 -6.5886 0.5333 H 0 0 0 0 0 0 0.9543 -6.1027 2.0150 H 0 0 0 0 0 0 0.0457 -6.3366 0.5172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03891014 > 5.9512 > 0.000130731 > 1 > ZINC03891014-2155 $$$$ ZINC03891550 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2935 1.3401 1.7946 C 0 0 0 0 0 0 -1.2368 2.2751 2.2614 C 0 0 0 0 0 0 -1.1150 3.6345 1.9112 C 0 0 0 0 0 0 -0.0536 4.0672 1.0808 C 0 0 0 0 0 0 0.8990 3.1250 0.6352 C 0 0 0 0 0 0 0.7771 1.7657 0.9854 C 0 0 0 0 0 0 0.0917 5.5130 0.7000 C 0 0 0 0 0 0 1.2008 6.0250 0.5520 O 0 0 0 0 0 0 -1.0650 6.1493 0.4720 N 0 0 0 0 0 0 -1.1858 7.4537 0.1207 N 0 0 0 0 0 0 -2.3529 7.9561 -0.1052 C 0 0 0 0 0 0 -3.6455 7.2954 -0.0397 C 0 0 0 0 0 0 -4.8976 7.7967 -0.2880 C 0 0 0 0 0 0 -5.8199 6.7289 -0.0936 C 0 0 0 0 0 0 -5.0509 5.6640 0.2748 C 0 0 0 0 0 0 -3.7308 5.9735 0.3053 O 0 0 0 0 0 0 -5.4840 4.3649 0.5439 N 0 0 0 0 0 0 -6.7070 4.1922 1.3291 C 0 0 0 0 0 0 -7.3099 2.7902 1.1409 C 0 0 0 0 0 0 -6.2671 1.6947 1.3994 C 0 0 0 0 0 0 -5.0531 1.9184 0.4888 C 0 0 0 0 0 0 -4.4653 3.3246 0.6826 C 0 0 0 0 0 0 -0.3842 0.2980 2.0654 H 0 0 0 0 0 0 -2.0498 1.9498 2.8946 H 0 0 0 0 0 0 -1.8363 4.3418 2.2948 H 0 0 0 0 0 0 1.7261 3.4496 0.0184 H 0 0 0 0 0 0 1.5087 1.0517 0.6355 H 0 0 0 0 0 0 -1.9331 5.6368 0.5485 H 0 0 0 0 0 0 -2.3961 9.0094 -0.3842 H 0 0 0 0 0 0 -5.1227 8.8101 -0.5863 H 0 0 0 0 0 0 -6.8924 6.7417 -0.2172 H 0 0 0 0 0 0 -6.4703 4.3556 2.3816 H 0 0 0 0 0 0 -7.4534 4.9391 1.0585 H 0 0 0 0 0 0 -7.6937 2.6952 0.1242 H 0 0 0 0 0 0 -8.1643 2.6603 1.8059 H 0 0 0 0 0 0 -6.6994 0.7103 1.2179 H 0 0 0 0 0 0 -5.9564 1.7165 2.4445 H 0 0 0 0 0 0 -5.3485 1.7901 -0.5535 H 0 0 0 0 0 0 -4.2883 1.1666 0.6870 H 0 0 0 0 0 0 -3.6622 3.4801 -0.0398 H 0 0 0 0 0 0 -4.0209 3.4045 1.6750 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 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 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 22 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 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03891550 > 20.7371 > 5.55335e-05 > 1 > ZINC03891550-2156 $$$$ ZINC03891594 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.5662 -2.8487 1.8422 C 0 0 0 0 0 0 -0.9534 -2.8396 2.0454 C 0 0 0 0 0 0 -1.6597 -2.0468 0.9636 C 0 0 0 0 0 0 -2.2663 -2.7080 -0.1258 C 0 0 0 0 0 0 -2.8998 -1.9644 -1.1408 C 0 0 0 0 0 0 -2.9175 -0.5604 -1.0678 C 0 0 0 0 0 0 -2.2997 0.1105 0.0051 C 0 0 0 0 0 0 -1.6879 -0.6385 1.0323 C 0 0 0 0 0 0 -2.2753 1.5079 0.0096 N 0 0 0 0 0 0 -1.2123 2.0962 -0.3818 C 0 0 0 0 0 0 0.0416 1.4605 -0.8739 C 0 0 0 0 0 0 1.1891 1.3591 -0.0343 C 0 0 0 0 0 0 2.3751 0.7665 -0.5328 C 0 0 0 0 0 0 2.4324 0.2813 -1.8565 C 0 0 0 0 0 0 1.2990 0.3804 -2.6819 C 0 0 0 0 0 0 0.1095 0.9518 -2.1997 C 0 0 0 0 0 0 -0.9533 0.9923 -3.0606 O 0 0 0 0 0 0 3.7017 -0.3509 -2.3990 C 0 0 0 0 0 0 3.7727 0.6333 0.4821 Cl 0 0 0 0 0 0 1.1920 1.8610 1.4107 C 0 0 0 0 0 0 -3.5043 0.1876 -2.0427 O 0 0 0 0 0 0 0.8305 -3.2960 0.8835 H 0 0 0 0 0 0 0.9744 -1.8375 1.8603 H 0 0 0 0 0 0 1.0616 -3.4221 2.6258 H 0 0 0 0 0 0 -1.1976 -2.4105 3.0181 H 0 0 0 0 0 0 -1.3335 -3.8619 2.0580 H 0 0 0 0 0 0 -2.2451 -3.7862 -0.1912 H 0 0 0 0 0 0 -3.3649 -2.4693 -1.9747 H 0 0 0 0 0 0 -1.2133 -0.1310 1.8591 H 0 0 0 0 0 0 -1.1844 3.1884 -0.3541 H 0 0 0 0 0 0 1.3306 0.0075 -3.6956 H 0 0 0 0 0 0 -1.7735 0.6645 -2.6943 H 0 0 0 0 0 0 4.5274 0.3602 -2.3589 H 0 0 0 0 0 0 3.9722 -1.2262 -1.8077 H 0 0 0 0 0 0 3.5808 -0.6684 -3.4349 H 0 0 0 0 0 0 1.4750 1.0504 2.0830 H 0 0 0 0 0 0 1.9243 2.6611 1.5240 H 0 0 0 0 0 0 0.2362 2.2411 1.7662 H 0 0 0 0 0 0 -3.7031 1.0374 -1.6656 H 0 0 0 0 0 0 1 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 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 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 19 1 0 0 0 14 15 2 0 0 0 14 18 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 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03891594 > 8.29553 > 8.0124e-05 > 1 > ZINC03891594-2157 $$$$ ZINC03891595 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1302 -2.7685 2.2759 C 0 0 0 0 0 0 -1.7763 -2.0471 1.1112 C 0 0 0 0 0 0 -2.3564 -2.7818 0.0552 C 0 0 0 0 0 0 -2.9564 -2.1100 -1.0275 C 0 0 0 0 0 0 -2.9716 -0.7044 -1.0529 C 0 0 0 0 0 0 -2.3751 0.0394 -0.0165 C 0 0 0 0 0 0 -1.7891 -0.6369 1.0749 C 0 0 0 0 0 0 -2.3681 1.4345 -0.0999 N 0 0 0 0 0 0 -1.3130 2.0199 -0.5148 C 0 0 0 0 0 0 -0.0376 1.3910 -0.9572 C 0 0 0 0 0 0 1.1131 1.4087 -0.1159 C 0 0 0 0 0 0 2.3299 0.8473 -0.5759 C 0 0 0 0 0 0 2.4107 0.2658 -1.8589 C 0 0 0 0 0 0 1.2727 0.2423 -2.6835 C 0 0 0 0 0 0 0.0565 0.7901 -2.2423 C 0 0 0 0 0 0 -1.0014 0.7241 -3.1076 O 0 0 0 0 0 0 3.7117 -0.3354 -2.3603 C 0 0 0 0 0 0 3.7394 0.8787 0.4310 Cl 0 0 0 0 0 0 1.0873 2.0207 1.2862 C 0 0 0 0 0 0 -3.5439 -0.0262 -2.0857 O 0 0 0 0 0 0 -0.0580 -2.8707 2.1066 H 0 0 0 0 0 0 -1.2809 -2.2174 3.2047 H 0 0 0 0 0 0 -1.5544 -3.7648 2.4044 H 0 0 0 0 0 0 -2.3471 -3.8621 0.0704 H 0 0 0 0 0 0 -3.4058 -2.6711 -1.8337 H 0 0 0 0 0 0 -1.3383 -0.0719 1.8775 H 0 0 0 0 0 0 -1.3096 3.1123 -0.5487 H 0 0 0 0 0 0 1.3237 -0.2017 -3.6672 H 0 0 0 0 0 0 -1.8193 0.4152 -2.7198 H 0 0 0 0 0 0 4.4949 0.4227 -2.3869 H 0 0 0 0 0 0 4.0356 -1.1421 -1.7021 H 0 0 0 0 0 0 3.6040 -0.7437 -3.3654 H 0 0 0 0 0 0 1.5183 1.3256 2.0073 H 0 0 0 0 0 0 1.6826 2.9340 1.3034 H 0 0 0 0 0 0 0.0932 2.2634 1.6574 H 0 0 0 0 0 0 -3.7596 0.8437 -1.7685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03891595 > 10.453 > 0.0001051 > 1 > ZINC03891595-2158 $$$$ ZINC03891603 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5721 1.0779 4.1813 C 0 0 0 0 0 0 2.9962 0.1111 3.1676 C 0 0 0 0 0 0 3.5776 -1.1620 2.9907 C 0 0 0 0 0 0 3.0319 -2.0629 2.0563 C 0 0 0 0 0 0 1.9104 -1.6872 1.2959 C 0 0 0 0 0 0 1.3308 -0.4117 1.4471 C 0 0 0 0 0 0 1.8694 0.4800 2.4032 C 0 0 0 0 0 0 0.2198 -0.0793 0.6612 N 0 0 0 0 0 0 0.2288 0.9268 -0.1285 C 0 0 0 0 0 0 1.3577 1.8124 -0.5350 C 0 0 0 0 0 0 2.6529 1.2896 -0.7563 C 0 0 0 0 0 0 3.7290 2.1146 -1.1446 C 0 0 0 0 0 0 3.5133 3.5020 -1.3320 C 0 0 0 0 0 0 2.2164 4.0274 -1.1413 C 0 0 0 0 0 0 1.1481 3.1957 -0.7515 C 0 0 0 0 0 0 -0.0816 3.7736 -0.5863 O 0 0 0 0 0 0 1.8458 5.9964 -1.4278 Br 0 0 0 0 0 0 4.6363 4.4426 -1.7464 C 0 0 0 0 0 0 5.0938 1.4802 -1.3532 C 0 0 0 0 0 0 1.3643 -2.5425 0.3907 O 0 0 0 0 0 0 3.0283 1.0023 5.1233 H 0 0 0 0 0 0 4.6240 0.8653 4.3737 H 0 0 0 0 0 0 3.4969 2.1048 3.8221 H 0 0 0 0 0 0 4.4369 -1.4579 3.5746 H 0 0 0 0 0 0 3.4680 -3.0421 1.9250 H 0 0 0 0 0 0 1.4192 1.4516 2.5458 H 0 0 0 0 0 0 -0.7236 1.1958 -0.5932 H 0 0 0 0 0 0 2.8242 0.2301 -0.6286 H 0 0 0 0 0 0 -0.0453 4.7059 -0.7602 H 0 0 0 0 0 0 4.6469 5.3242 -1.1050 H 0 0 0 0 0 0 5.6251 3.9929 -1.6815 H 0 0 0 0 0 0 4.4836 4.7744 -2.7737 H 0 0 0 0 0 0 5.8089 1.8644 -0.6254 H 0 0 0 0 0 0 5.0533 0.3967 -1.2353 H 0 0 0 0 0 0 5.4667 1.6887 -2.3564 H 0 0 0 0 0 0 0.5716 -2.1245 0.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03891603 > 8.96304 > 8.72119e-05 > 1 > ZINC03891603-2159 $$$$ ZINC03891604 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6338 2.9635 6.3921 C 0 0 0 0 0 0 2.1311 2.9463 6.2023 C 0 0 0 0 0 0 1.4467 4.1303 5.8569 C 0 0 0 0 0 0 0.0486 4.1162 5.6840 C 0 0 0 0 0 0 -0.6773 2.9139 5.8441 C 0 0 0 0 0 0 0.0116 1.7412 6.2132 C 0 0 0 0 0 0 1.4077 1.7497 6.3854 C 0 0 0 0 0 0 -0.7051 0.5990 6.3896 O 0 0 0 0 0 0 -2.0663 2.8556 5.6748 N 0 0 0 0 0 0 -2.6217 3.1464 4.5600 C 0 0 0 0 0 0 -2.0082 3.4098 3.2265 C 0 0 0 0 0 0 -0.8871 2.6727 2.7795 C 0 0 0 0 0 0 -0.3001 2.9075 1.5187 C 0 0 0 0 0 0 -0.8484 3.8972 0.6664 C 0 0 0 0 0 0 -1.9853 4.6179 1.0931 C 0 0 0 0 0 0 -2.5637 4.3776 2.3551 C 0 0 0 0 0 0 -3.6650 5.1127 2.7015 O 0 0 0 0 0 0 -2.8288 6.0193 -0.0990 Br 0 0 0 0 0 0 -0.2560 4.1983 -0.7033 C 0 0 0 0 0 0 0.9087 2.0810 1.1137 C 0 0 0 0 0 0 3.8788 3.2081 7.4259 H 0 0 0 0 0 0 4.0673 1.9907 6.1576 H 0 0 0 0 0 0 4.1003 3.7049 5.7429 H 0 0 0 0 0 0 1.9891 5.0557 5.7268 H 0 0 0 0 0 0 -0.4645 5.0305 5.4244 H 0 0 0 0 0 0 1.9149 0.8374 6.6630 H 0 0 0 0 0 0 -1.6183 0.8491 6.3280 H 0 0 0 0 0 0 -3.7129 3.2130 4.5569 H 0 0 0 0 0 0 -0.4703 1.9057 3.4168 H 0 0 0 0 0 0 -3.8977 5.7219 2.0120 H 0 0 0 0 0 0 -0.1229 5.2730 -0.8293 H 0 0 0 0 0 0 -0.9299 3.8476 -1.4853 H 0 0 0 0 0 0 0.7166 3.7381 -0.8662 H 0 0 0 0 0 0 1.7868 2.7176 1.0020 H 0 0 0 0 0 0 1.1440 1.3232 1.8621 H 0 0 0 0 0 0 0.7253 1.5663 0.1701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03891604 > 9.68883 > 8.29593e-05 > 1 > ZINC03891604-2160 $$$$ ZINC03891611 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.7594 4.6142 1.1335 C 0 0 0 0 0 0 -3.5336 3.7332 0.9678 C 0 0 0 0 0 0 -2.2983 4.1631 1.4813 C 0 0 0 0 0 0 -1.1521 3.3624 1.3495 C 0 0 0 0 0 0 -1.2202 2.1041 0.6908 C 0 0 0 0 0 0 -2.4702 1.6724 0.1580 C 0 0 0 0 0 0 -3.6210 2.4878 0.3097 C 0 0 0 0 0 0 -5.1576 1.9637 -0.2955 Cl 0 0 0 0 0 0 -2.6041 0.3347 -0.5742 C 0 0 0 0 0 0 -0.0191 1.2228 0.6048 C 0 0 0 0 0 0 1.1410 1.4804 0.1373 N 0 0 0 0 0 0 1.4421 2.6698 -0.5331 C 0 0 0 0 0 0 0.6649 3.1580 -1.6092 C 0 0 0 0 0 0 1.0110 4.3616 -2.2537 C 0 0 0 0 0 0 2.1520 5.0923 -1.8458 C 0 0 0 0 0 0 2.9414 4.5852 -0.7895 C 0 0 0 0 0 0 2.5935 3.3825 -0.1452 C 0 0 0 0 0 0 2.5494 6.3713 -2.5022 C 0 0 0 0 0 0 3.5472 7.0163 -2.1845 O 0 0 0 0 0 0 1.6630 6.9003 -3.6244 C 0 0 0 0 0 0 0.0078 3.8416 1.8898 O 0 0 0 0 0 0 -5.1769 4.8722 0.1598 H 0 0 0 0 0 0 -5.5255 4.0944 1.7097 H 0 0 0 0 0 0 -4.5196 5.5422 1.6531 H 0 0 0 0 0 0 -2.2208 5.1134 1.9898 H 0 0 0 0 0 0 -2.9234 -0.4423 0.1208 H 0 0 0 0 0 0 -3.3371 0.3885 -1.3787 H 0 0 0 0 0 0 -1.6789 0.0119 -1.0502 H 0 0 0 0 0 0 -0.1821 0.2206 1.0098 H 0 0 0 0 0 0 -0.2050 2.6140 -1.9479 H 0 0 0 0 0 0 0.3862 4.7052 -3.0643 H 0 0 0 0 0 0 3.8251 5.1198 -0.4684 H 0 0 0 0 0 0 3.2185 3.0096 0.6541 H 0 0 0 0 0 0 0.6506 7.0709 -3.2598 H 0 0 0 0 0 0 2.0572 7.8451 -3.9983 H 0 0 0 0 0 0 1.6319 6.1902 -4.4500 H 0 0 0 0 0 0 0.7781 3.4234 1.5230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03891611 > 28.1684 > 9.70529e-05 > 1 > ZINC03891611-2161 $$$$ ZINC03891627 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7489 -2.6296 0.1724 C 0 0 0 0 0 0 2.7944 -3.9741 -0.2385 C 0 0 0 0 0 0 1.5971 -4.6743 -0.4780 C 0 0 0 0 0 0 0.3508 -4.0360 -0.3181 C 0 0 0 0 0 0 0.2966 -2.6750 0.0768 C 0 0 0 0 0 0 1.5068 -1.9867 0.3348 C 0 0 0 0 0 0 -1.0032 -1.9919 0.2546 C 0 0 0 0 0 0 -1.3196 -0.8253 -0.1972 N 0 0 0 0 0 0 -0.4715 -0.1622 -1.0265 N 0 0 0 0 0 0 -0.6480 1.0996 -1.4476 C 0 0 0 0 0 0 -1.5596 1.8262 -1.0541 O 0 0 0 0 0 0 0.3892 1.6128 -2.3703 C 0 0 0 0 0 0 0.6965 2.9287 -2.5548 C 0 0 0 0 0 0 1.7496 2.8817 -3.5155 C 0 0 0 0 0 0 2.0498 1.6404 -3.8877 N 0 0 0 0 0 0 1.2024 0.8608 -3.1860 N 0 0 0 0 0 0 1.1615 -0.1392 -3.3207 H 0 0 0 0 0 0 2.5047 4.0288 -4.1206 C 0 0 0 0 0 0 1.8042 5.3226 -4.4646 C 0 0 0 0 0 0 2.2901 4.4101 -5.5657 C 0 0 0 0 0 0 -1.0843 -4.9498 -0.6332 Cl 0 0 0 0 0 0 3.6669 -2.0940 0.3726 H 0 0 0 0 0 0 3.7461 -4.4721 -0.3609 H 0 0 0 0 0 0 1.6318 -5.7095 -0.7857 H 0 0 0 0 0 0 1.4876 -0.9610 0.6774 H 0 0 0 0 0 0 -1.7651 -2.5333 0.8170 H 0 0 0 0 0 0 0.3530 -0.6665 -1.3064 H 0 0 0 0 0 0 0.2385 3.7821 -2.0763 H 0 0 0 0 0 0 3.5184 4.0923 -3.7301 H 0 0 0 0 0 0 0.7302 5.3769 -4.2972 H 0 0 0 0 0 0 2.3508 6.2481 -4.2969 H 0 0 0 0 0 0 3.1640 4.7191 -6.1348 H 0 0 0 0 0 0 1.5449 3.8451 -6.1225 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03891627 > 31.8414 > 0.000132892 > 1 > ZINC03891627-2162 $$$$ ZINC03891773 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1447 7.7850 -2.3468 C 0 0 0 0 0 0 2.0641 8.3665 -1.4593 C 0 0 0 0 0 0 2.2188 9.6537 -0.9047 C 0 0 0 0 0 0 1.2073 10.2007 -0.0890 C 0 0 0 0 0 0 0.0459 9.4465 0.1746 C 0 0 0 0 0 0 -0.1107 8.1471 -0.3493 C 0 0 0 0 0 0 0.8975 7.6215 -1.1907 C 0 0 0 0 0 0 -1.2860 7.4440 -0.0401 N 0 0 0 0 0 0 -1.2504 6.2555 0.4313 C 0 0 0 0 0 0 -0.0709 5.4409 0.8548 C 0 0 0 0 0 0 0.8180 5.8452 1.8984 C 0 0 0 0 0 0 0.6255 7.0362 2.6463 C 0 0 0 0 0 0 1.5262 7.4150 3.6590 C 0 0 0 0 0 0 2.6345 6.6043 3.9560 C 0 0 0 0 0 0 2.8359 5.4108 3.2411 C 0 0 0 0 0 0 1.9359 5.0288 2.2241 C 0 0 0 0 0 0 2.1590 3.8207 1.5395 C 0 0 0 0 0 0 1.2709 3.4054 0.5364 C 0 0 0 0 0 0 0.1620 4.2024 0.1969 C 0 0 0 0 0 0 -0.6721 3.7506 -0.7901 O 0 0 0 0 0 0 -0.9594 9.9459 0.9452 O 0 0 0 0 0 0 1.3639 11.5895 0.4981 C 0 0 0 0 0 0 2.9181 7.9847 -3.3942 H 0 0 0 0 0 0 4.1174 8.2199 -2.1156 H 0 0 0 0 0 0 3.2180 6.7058 -2.2092 H 0 0 0 0 0 0 3.1111 10.2262 -1.1120 H 0 0 0 0 0 0 0.7785 6.6407 -1.6273 H 0 0 0 0 0 0 -2.2032 5.7315 0.5426 H 0 0 0 0 0 0 -0.2107 7.6915 2.4563 H 0 0 0 0 0 0 1.3642 8.3336 4.2045 H 0 0 0 0 0 0 3.3267 6.8962 4.7325 H 0 0 0 0 0 0 3.6865 4.7893 3.4804 H 0 0 0 0 0 0 3.0080 3.2008 1.7887 H 0 0 0 0 0 0 1.4543 2.4689 0.0308 H 0 0 0 0 0 0 -0.4083 2.9283 -1.1741 H 0 0 0 0 0 0 -1.6601 9.3090 0.8830 H 0 0 0 0 0 0 0.5556 12.2338 0.1516 H 0 0 0 0 0 0 1.3173 11.5411 1.5862 H 0 0 0 0 0 0 2.3126 12.0437 0.2138 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 21 1 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 9 10 1 0 0 0 9 28 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 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 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 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 > ZINC03891773 > 17.709 > 0.000129939 > 1 > ZINC03891773-2163 $$$$ ZINC03891774 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.7836 1.7451 -4.3575 C 0 0 0 0 0 0 1.5979 1.0269 -3.0370 C 0 0 0 0 0 0 0.3067 0.8674 -2.4927 C 0 0 0 0 0 0 0.1312 0.1921 -1.2672 C 0 0 0 0 0 0 1.2576 -0.3138 -0.5868 C 0 0 0 0 0 0 2.5556 -0.1390 -1.1076 C 0 0 0 0 0 0 2.7183 0.5196 -2.3474 C 0 0 0 0 0 0 3.6440 -0.6519 -0.3899 N 0 0 0 0 0 0 4.5973 0.0974 0.0175 C 0 0 0 0 0 0 4.7142 1.5843 0.0195 C 0 0 0 0 0 0 3.5954 2.4085 0.2847 C 0 0 0 0 0 0 3.7159 3.8102 0.2974 C 0 0 0 0 0 0 4.9631 4.4139 0.0574 C 0 0 0 0 0 0 6.1024 3.6122 -0.1908 C 0 0 0 0 0 0 5.9679 2.2087 -0.2017 C 0 0 0 0 0 0 7.1035 1.4904 -0.4424 O 0 0 0 0 0 0 7.3683 4.1090 -0.4284 O 0 0 0 0 0 0 7.5431 5.5187 -0.4256 C 0 0 0 0 0 0 1.1294 -0.9764 0.5950 O 0 0 0 0 0 0 -1.2569 0.0061 -0.6868 C 0 0 0 0 0 0 1.9831 2.8028 -4.1851 H 0 0 0 0 0 0 2.6211 1.3229 -4.9138 H 0 0 0 0 0 0 0.8914 1.6593 -4.9785 H 0 0 0 0 0 0 -0.5520 1.2570 -3.0199 H 0 0 0 0 0 0 3.7070 0.6404 -2.7658 H 0 0 0 0 0 0 5.4711 -0.4062 0.4396 H 0 0 0 0 0 0 2.6297 1.9673 0.4864 H 0 0 0 0 0 0 2.8471 4.4216 0.4952 H 0 0 0 0 0 0 5.0192 5.4914 0.0749 H 0 0 0 0 0 0 7.8162 2.1032 -0.5730 H 0 0 0 0 0 0 6.9437 5.9966 -1.2018 H 0 0 0 0 0 0 7.2903 5.9502 0.5439 H 0 0 0 0 0 0 8.5885 5.7526 -0.6269 H 0 0 0 0 0 0 1.9970 -1.3001 0.8019 H 0 0 0 0 0 0 -1.4780 -1.0564 -0.5837 H 0 0 0 0 0 0 -1.3125 0.4616 0.3021 H 0 0 0 0 0 0 -2.0225 0.4573 -1.3174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03891774 > 2.86262 > 0.000102157 > 1 > ZINC03891774-2164 $$$$ ZINC03891776 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.9901 11.1787 -0.2968 C 0 0 0 0 0 0 1.4553 9.8234 -0.6816 C 0 0 0 0 0 0 2.1638 8.9202 -1.4389 C 0 0 0 0 0 0 1.2556 7.4599 -1.7123 S 0 0 0 0 0 0 -0.0938 8.0424 -0.7625 C 0 0 0 0 0 0 0.1603 9.3183 -0.3120 C 0 0 0 0 0 0 -0.7145 10.1305 0.4711 C 0 0 0 0 0 0 -1.4009 10.7971 1.1244 N 0 0 0 0 0 0 -1.2261 7.2721 -0.6066 N 0 0 0 0 0 0 -1.1740 6.1282 -0.0388 C 0 0 0 0 0 0 -0.0200 5.4880 0.6598 C 0 0 0 0 0 0 0.5613 6.0392 1.8421 C 0 0 0 0 0 0 0.0389 7.1954 2.4781 C 0 0 0 0 0 0 0.6434 7.7280 3.6319 C 0 0 0 0 0 0 1.7774 7.1074 4.1828 C 0 0 0 0 0 0 2.2988 5.9478 3.5824 C 0 0 0 0 0 0 1.6951 5.4112 2.4258 C 0 0 0 0 0 0 2.2276 4.2383 1.8606 C 0 0 0 0 0 0 1.6332 3.6716 0.7229 C 0 0 0 0 0 0 0.5154 4.2847 0.1266 C 0 0 0 0 0 0 -0.0267 3.6927 -0.9820 O 0 0 0 0 0 0 3.5351 9.0654 -2.0138 C 0 0 0 0 0 0 2.0376 11.2894 0.7870 H 0 0 0 0 0 0 2.9940 11.3559 -0.6806 H 0 0 0 0 0 0 1.3545 11.9766 -0.6821 H 0 0 0 0 0 0 -2.0774 5.5133 -0.0526 H 0 0 0 0 0 0 -0.8372 7.6976 2.0964 H 0 0 0 0 0 0 0.2317 8.6140 4.0941 H 0 0 0 0 0 0 2.2414 7.5154 5.0691 H 0 0 0 0 0 0 3.1640 5.4702 4.0189 H 0 0 0 0 0 0 3.0878 3.7596 2.3056 H 0 0 0 0 0 0 2.0486 2.7629 0.3131 H 0 0 0 0 0 0 0.4506 2.9379 -1.2908 H 0 0 0 0 0 0 4.2719 9.2201 -1.2255 H 0 0 0 0 0 0 3.8262 8.1741 -2.5703 H 0 0 0 0 0 0 3.5819 9.9135 -2.6970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03891776 > 46.8263 > 9.27399e-05 > 1 > ZINC03891776-2165 $$$$ ZINC03891789 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4253 6.1265 2.7691 C 0 0 0 0 0 0 -2.4677 5.6754 1.2959 C 0 0 0 0 0 0 -3.7337 6.2824 0.6536 C 0 0 0 0 0 0 -2.5989 4.1401 1.2330 C 0 0 0 0 0 0 -1.1716 6.1064 0.5879 C 0 0 0 0 0 0 -1.1684 6.9763 -0.5312 C 0 0 0 0 0 0 0.0401 7.3409 -1.1557 C 0 0 0 0 0 0 1.2580 6.8306 -0.6779 C 0 0 0 0 0 0 1.2829 5.9490 0.4182 C 0 0 0 0 0 0 0.0686 5.6154 1.0595 C 0 0 0 0 0 0 2.5160 5.4417 0.8500 N 0 0 0 0 0 0 2.7289 4.1842 0.9039 C 0 0 0 0 0 0 1.8783 3.0692 0.3988 C 0 0 0 0 0 0 1.3380 3.1420 -0.9085 C 0 0 0 0 0 0 0.5626 2.0928 -1.4352 C 0 0 0 0 0 0 0.3268 0.9419 -0.6649 C 0 0 0 0 0 0 0.8635 0.8499 0.6323 C 0 0 0 0 0 0 1.6308 1.9044 1.1784 C 0 0 0 0 0 0 2.1416 1.7563 2.5533 N 0 3 0 0 0 0 2.6762 0.6920 2.8432 O 0 0 0 0 0 0 1.9763 2.6806 3.3416 O 0 5 0 0 0 0 2.4361 7.1670 -1.2682 O 0 0 0 0 0 0 -2.3102 7.2085 2.8446 H 0 0 0 0 0 0 -3.3413 5.8570 3.2958 H 0 0 0 0 0 0 -1.5984 5.6736 3.3160 H 0 0 0 0 0 0 -3.8420 5.9798 -0.3886 H 0 0 0 0 0 0 -4.6358 5.9581 1.1736 H 0 0 0 0 0 0 -3.7214 7.3724 0.6911 H 0 0 0 0 0 0 -1.7783 3.6340 1.7413 H 0 0 0 0 0 0 -3.5224 3.7995 1.7022 H 0 0 0 0 0 0 -2.6065 3.7891 0.2003 H 0 0 0 0 0 0 -2.0813 7.3866 -0.9331 H 0 0 0 0 0 0 0.0334 8.0114 -2.0022 H 0 0 0 0 0 0 0.0930 4.9607 1.9174 H 0 0 0 0 0 0 3.6578 3.8547 1.3773 H 0 0 0 0 0 0 1.5217 4.0138 -1.5219 H 0 0 0 0 0 0 0.1553 2.1713 -2.4337 H 0 0 0 0 0 0 -0.2639 0.1311 -1.0679 H 0 0 0 0 0 0 0.6800 -0.0354 1.2248 H 0 0 0 0 0 0 3.1215 6.8079 -0.7196 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03891789 > 1.595 > 4.82672e-05 > 1 > ZINC03891789-2166 $$$$ ZINC03891790 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1527 3.2379 0.6502 C 0 0 0 0 0 0 2.2799 4.0637 0.4647 C 0 0 0 0 0 0 3.4384 3.5509 -0.1482 C 0 0 0 0 0 0 3.4741 2.2093 -0.5706 C 0 0 0 0 0 0 2.3484 1.3819 -0.3854 C 0 0 0 0 0 0 1.1741 1.8915 0.2128 C 0 0 0 0 0 0 -0.0102 0.9882 0.4144 C 0 0 0 0 0 0 0.1419 -0.2150 0.6213 O 0 0 0 0 0 0 -1.2054 1.5811 0.2808 N 0 0 0 0 0 0 -2.3959 0.9492 0.4142 N 0 0 0 0 0 0 -3.4251 1.7154 0.2463 C 0 0 0 0 0 0 -3.3977 3.2389 -0.0270 C 0 0 0 0 0 0 -4.0322 3.6416 -1.3695 C 0 0 0 0 0 0 -5.5480 3.8976 -1.2969 C 0 0 0 0 0 0 -6.3325 2.8962 -0.4330 C 0 0 0 0 0 0 -5.8217 1.4542 -0.5520 C 0 0 0 0 0 0 -4.6926 1.1701 0.3269 N 0 0 0 0 0 0 5.0492 4.7384 -0.4132 Br 0 0 0 0 0 0 0.2822 3.6443 1.1443 H 0 0 0 0 0 0 2.2642 5.0909 0.7986 H 0 0 0 0 0 0 4.3675 1.8153 -1.0324 H 0 0 0 0 0 0 2.3835 0.3488 -0.7037 H 0 0 0 0 0 0 -1.2490 2.5589 0.0462 H 0 0 0 0 0 0 -3.9093 3.7459 0.7920 H 0 0 0 0 0 0 -2.3928 3.6539 0.0004 H 0 0 0 0 0 0 -3.8129 2.8825 -2.1226 H 0 0 0 0 0 0 -3.5549 4.5520 -1.7340 H 0 0 0 0 0 0 -5.9464 3.8907 -2.3125 H 0 0 0 0 0 0 -5.7324 4.9027 -0.9151 H 0 0 0 0 0 0 -7.3796 2.9333 -0.7368 H 0 0 0 0 0 0 -6.3230 3.2049 0.6136 H 0 0 0 0 0 0 -5.5662 1.2132 -1.5852 H 0 0 0 0 0 0 -6.6250 0.7720 -0.2713 H 0 0 0 0 0 0 -4.7086 0.2115 0.6463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03891790 > 10.8949 > 0.000121433 > 1 > ZINC03891790-2167 $$$$ ZINC03891791 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.6551 -0.1942 -0.3912 C 0 0 0 0 0 0 -5.7949 -0.9824 -0.1323 C 0 0 0 0 0 0 -7.0001 -0.3734 0.2644 C 0 0 0 0 0 0 -7.0697 1.0257 0.3958 C 0 0 0 0 0 0 -5.9316 1.8152 0.1364 C 0 0 0 0 0 0 -4.7118 1.2127 -0.2446 C 0 0 0 0 0 0 -3.5153 2.0761 -0.5307 C 0 0 0 0 0 0 -3.6511 3.1935 -1.0253 O 0 0 0 0 0 0 -2.3362 1.5566 -0.1559 N 0 0 0 0 0 0 -1.1527 2.2229 -0.2118 N 0 0 0 0 0 0 -0.1361 1.4548 0.0068 C 0 0 0 0 0 0 1.2285 2.1236 0.1528 C 0 0 0 0 0 0 1.9590 1.8145 1.4713 C 0 0 0 0 0 0 2.8179 0.5380 1.4370 C 0 0 0 0 0 0 2.1603 -0.6654 0.7428 C 0 0 0 0 0 0 0.6506 -0.7654 0.9963 C 0 0 0 0 0 0 -0.1309 0.0617 0.0843 N 0 0 0 0 0 0 -8.6280 -1.5078 0.6358 Br 0 0 0 0 0 0 -3.7483 -0.6790 -0.7196 H 0 0 0 0 0 0 -5.7539 -2.0559 -0.2448 H 0 0 0 0 0 0 -7.9983 1.4920 0.6912 H 0 0 0 0 0 0 -5.9923 2.8912 0.2298 H 0 0 0 0 0 0 -2.3176 0.6746 0.3258 H 0 0 0 0 0 0 1.8521 1.8675 -0.7042 H 0 0 0 0 0 0 1.0865 3.2043 0.0910 H 0 0 0 0 0 0 1.2375 1.7667 2.2886 H 0 0 0 0 0 0 2.6123 2.6524 1.7173 H 0 0 0 0 0 0 3.0738 0.2703 2.4631 H 0 0 0 0 0 0 3.7670 0.7488 0.9422 H 0 0 0 0 0 0 2.6488 -1.5728 1.1007 H 0 0 0 0 0 0 2.3533 -0.6345 -0.3308 H 0 0 0 0 0 0 0.4112 -0.5201 2.0323 H 0 0 0 0 0 0 0.3364 -1.7991 0.8475 H 0 0 0 0 0 0 -0.8648 -0.4542 -0.3720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03891791 > 11.8079 > 0.000102884 > 1 > ZINC03891791-2168 $$$$ ZINC03891889 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8972 -2.9142 -3.6429 C 0 0 0 0 0 0 0.4417 -2.8946 -2.9829 C 0 0 0 0 0 0 1.0724 -1.7609 -2.6858 N 0 0 0 0 0 0 2.2440 -2.2140 -2.1082 C 0 0 0 0 0 0 3.3398 -1.5004 -1.5791 C 0 0 0 0 0 0 4.4406 -2.1792 -1.0135 C 0 0 0 0 0 0 4.4632 -3.5947 -1.0038 C 0 0 0 0 0 0 3.3800 -4.3291 -1.5250 C 0 0 0 0 0 0 2.2822 -3.6379 -2.0696 C 0 0 0 0 0 0 1.0837 -4.0395 -2.6515 N 0 0 0 0 0 0 0.6212 -5.3999 -2.8618 C 0 0 0 0 0 0 5.5088 -1.4304 -0.5188 N 0 0 0 0 0 0 5.9111 -1.5154 0.6926 C 0 0 0 0 0 0 5.3113 -2.2272 1.8601 C 0 0 0 0 0 0 3.9072 -2.3004 2.0275 C 0 0 0 0 0 0 3.3383 -2.9561 3.1354 C 0 0 0 0 0 0 4.1699 -3.5418 4.1052 C 0 0 0 0 0 0 5.5674 -3.4646 3.9666 C 0 0 0 0 0 0 6.1400 -2.8086 2.8565 C 0 0 0 0 0 0 7.5041 -2.7558 2.7677 O 0 0 0 0 0 0 -1.6262 -3.4079 -3.0009 H 0 0 0 0 0 0 -1.2392 -1.8968 -3.8353 H 0 0 0 0 0 0 -0.8406 -3.4444 -4.5933 H 0 0 0 0 0 0 3.3228 -0.4229 -1.6152 H 0 0 0 0 0 0 5.3164 -4.1197 -0.5954 H 0 0 0 0 0 0 3.3978 -5.4066 -1.5125 H 0 0 0 0 0 0 0.4872 -5.5833 -3.9282 H 0 0 0 0 0 0 1.3459 -6.1149 -2.4729 H 0 0 0 0 0 0 -0.3285 -5.5513 -2.3480 H 0 0 0 0 0 0 6.8359 -0.9864 0.9371 H 0 0 0 0 0 0 3.2518 -1.8443 1.3000 H 0 0 0 0 0 0 2.2636 -3.0047 3.2391 H 0 0 0 0 0 0 3.7361 -4.0450 4.9572 H 0 0 0 0 0 0 6.1929 -3.9138 4.7237 H 0 0 0 0 0 0 7.9514 -3.1928 3.4760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC03891889 > 18.8654 > 0.000120261 > 1 > ZINC03891889-2169 $$$$ ZINC03891997 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5981 0.8672 -1.1680 C 0 0 0 0 0 0 2.2140 1.8760 -0.1334 C 0 0 0 0 0 0 0.9930 2.1516 0.4290 C 0 0 0 0 0 0 1.1668 3.2059 1.3953 C 0 0 0 0 0 0 0.3358 3.9002 2.3087 C 0 0 0 0 0 0 0.8481 4.9270 3.1279 C 0 0 0 0 0 0 2.2093 5.2793 3.0593 C 0 0 0 0 0 0 3.0636 4.5987 2.1724 C 0 0 0 0 0 0 2.5443 3.5766 1.3588 C 0 0 0 0 0 0 3.1374 2.7488 0.4230 N 0 0 0 0 0 0 4.1147 2.7619 0.1718 H 0 0 0 0 0 0 -0.2578 1.4371 0.1122 C 0 0 0 0 0 0 -1.3919 1.9850 -0.1575 N 0 0 0 0 0 0 -1.4679 3.3390 -0.2628 N 0 0 0 0 0 0 -2.6346 4.0467 -0.5096 C 0 0 0 0 0 0 -2.6909 5.2713 -0.5832 O 0 0 0 0 0 0 -3.6920 3.1994 -0.6508 O 0 0 0 0 0 0 -5.0379 3.6151 -0.9069 C 0 0 0 0 0 0 -5.1589 4.3395 -2.2639 C 0 0 0 0 0 0 -5.8242 2.2954 -0.9761 C 0 0 0 0 0 0 -5.5970 4.4687 0.2506 C 0 0 0 0 0 0 1.9634 0.9564 -2.0505 H 0 0 0 0 0 0 3.6320 0.9945 -1.4893 H 0 0 0 0 0 0 2.4907 -0.1459 -0.7793 H 0 0 0 0 0 0 -0.7104 3.6389 2.3800 H 0 0 0 0 0 0 0.1918 5.4469 3.8127 H 0 0 0 0 0 0 2.5961 6.0681 3.6899 H 0 0 0 0 0 0 4.1091 4.8621 2.1223 H 0 0 0 0 0 0 -0.2065 0.3482 0.0915 H 0 0 0 0 0 0 -0.6191 3.8708 -0.1333 H 0 0 0 0 0 0 -4.7346 3.7405 -3.0699 H 0 0 0 0 0 0 -6.2012 4.5392 -2.5124 H 0 0 0 0 0 0 -4.6425 5.2995 -2.2619 H 0 0 0 0 0 0 -5.7460 1.7397 -0.0409 H 0 0 0 0 0 0 -6.8829 2.4698 -1.1695 H 0 0 0 0 0 0 -5.4447 1.6509 -1.7698 H 0 0 0 0 0 0 -5.0937 5.4324 0.3276 H 0 0 0 0 0 0 -6.6584 4.6741 0.1116 H 0 0 0 0 0 0 -5.4803 3.9601 1.2079 H 0 0 0 0 0 0 1 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 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 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 10 1 0 0 0 10 11 1 0 0 0 12 13 2 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 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 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 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03891997 > 7.49658 > 0.000103711 > 1 > ZINC03891997-2170 $$$$ ZINC03891998 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.6340 11.9125 0.4854 C 0 0 0 0 0 0 -0.9036 11.2817 -0.7186 C 0 0 0 0 0 0 0.3535 12.1119 -1.0275 C 0 0 0 0 0 0 -1.7973 11.2439 -1.9759 C 0 0 0 0 0 0 -0.3882 9.9843 -0.4003 O 0 0 0 0 0 0 -1.1550 8.9104 -0.0577 C 0 0 0 0 0 0 -2.3808 8.9122 0.0231 O 0 0 0 0 0 0 -0.3591 7.8020 0.1906 N 0 0 0 0 0 0 0.9994 7.7848 0.1051 N 0 0 0 0 0 0 1.6541 6.7001 0.3563 C 0 0 0 0 0 0 1.1351 5.4044 0.7428 C 0 0 0 0 0 0 1.9836 4.3826 0.9640 N 0 0 0 0 0 0 2.9846 4.4413 0.8817 H 0 0 0 0 0 0 1.2207 3.2828 1.3134 C 0 0 0 0 0 0 1.5197 1.9524 1.6550 C 0 0 0 0 0 0 0.4604 1.0751 1.9636 C 0 0 0 0 0 0 -0.8741 1.5334 1.9277 C 0 0 0 0 0 0 -1.1616 2.8720 1.5831 C 0 0 0 0 0 0 -0.1192 3.7675 1.2707 C 0 0 0 0 0 0 -0.1587 5.1034 0.9104 N 0 0 0 0 0 0 -1.0046 11.9075 1.3756 H 0 0 0 0 0 0 -1.9109 12.9467 0.2807 H 0 0 0 0 0 0 -2.5527 11.3796 0.7305 H 0 0 0 0 0 0 0.9126 11.6861 -1.8614 H 0 0 0 0 0 0 0.0999 13.1393 -1.2898 H 0 0 0 0 0 0 1.0249 12.1459 -0.1689 H 0 0 0 0 0 0 -2.7209 10.6911 -1.8038 H 0 0 0 0 0 0 -2.0814 12.2489 -2.2879 H 0 0 0 0 0 0 -1.2825 10.7699 -2.8118 H 0 0 0 0 0 0 -0.8150 6.9318 0.4572 H 0 0 0 0 0 0 2.7382 6.7694 0.2656 H 0 0 0 0 0 0 2.5399 1.6013 1.6827 H 0 0 0 0 0 0 0.6678 0.0467 2.2292 H 0 0 0 0 0 0 -1.6825 0.8551 2.1656 H 0 0 0 0 0 0 -2.1809 3.2252 1.5548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 M END > ZINC03891998 > 3.21756 > 0.000183923 > 1 > ZINC03891998-2171 $$$$ ZINC03891998 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.0674 11.0243 0.4783 C 0 0 0 0 0 0 -0.9677 11.0161 -0.6038 C 0 0 0 0 0 0 0.1235 12.0263 -0.2124 C 0 0 0 0 0 0 -1.5273 11.3991 -1.9899 C 0 0 0 0 0 0 -0.2782 9.7596 -0.6429 O 0 0 0 0 0 0 -0.8544 8.5763 -0.9780 C 0 0 0 0 0 0 -2.0412 8.3949 -1.2216 O 0 0 0 0 0 0 0.0772 7.5498 -0.9566 N 0 0 0 0 0 0 1.3882 7.7036 -0.6074 N 0 0 0 0 0 0 2.0310 6.7635 -0.0045 C 0 0 0 0 0 0 1.4278 5.5588 0.5925 C 0 0 0 0 0 0 1.9700 4.3121 0.5652 N 0 0 0 0 0 0 2.8583 4.0828 0.1355 H 0 0 0 0 0 0 1.0987 3.4356 1.2133 C 0 0 0 0 0 0 1.1836 2.0680 1.4565 C 0 0 0 0 0 0 0.1034 1.4810 2.1514 C 0 0 0 0 0 0 -1.0038 2.2461 2.5753 C 0 0 0 0 0 0 -1.0811 3.6333 2.3239 C 0 0 0 0 0 0 -0.0121 4.2023 1.6391 C 0 0 0 0 0 0 -1.6709 10.7333 1.4510 H 0 0 0 0 0 0 -2.5029 12.0184 0.5853 H 0 0 0 0 0 0 -2.8859 10.3464 0.2366 H 0 0 0 0 0 0 0.9328 12.0390 -0.9435 H 0 0 0 0 0 0 -0.2753 13.0394 -0.1485 H 0 0 0 0 0 0 0.5619 11.7845 0.7563 H 0 0 0 0 0 0 -2.3292 10.7327 -2.3079 H 0 0 0 0 0 0 -1.9394 12.4086 -1.9823 H 0 0 0 0 0 0 -0.7504 11.3675 -2.7542 H 0 0 0 0 0 0 -0.2590 6.6421 -1.2433 H 0 0 0 0 0 0 3.1060 6.8960 0.1273 H 0 0 0 0 0 0 2.0224 1.4618 1.1402 H 0 0 0 0 0 0 0.1205 0.4184 2.3659 H 0 0 0 0 0 0 -1.8118 1.7543 3.1052 H 0 0 0 0 0 0 -1.9396 4.2029 2.6559 H 0 0 0 0 0 0 0.2282 5.5134 1.2341 N 0 3 0 0 0 0 -0.3593 6.3275 1.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 35 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03891998 > 35.0024 > 0.000126133 > 1 > ZINC03891998-2172 $$$$ ZINC03892041 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9546 1.4473 0.6428 C 0 0 0 0 0 0 4.9365 -0.0392 0.3525 C 0 0 0 0 0 0 6.1477 -0.7370 0.1700 C 0 0 0 0 0 0 6.1375 -2.1237 -0.0843 C 0 0 0 0 0 0 4.9070 -2.8079 -0.1669 C 0 0 0 0 0 0 3.6856 -2.1092 -0.0203 C 0 0 0 0 0 0 3.7101 -0.7294 0.2682 C 0 0 0 0 0 0 2.4543 -2.7644 -0.1337 N 0 0 0 0 0 0 2.0106 -3.1654 -1.2645 C 0 0 0 0 0 0 2.5877 -2.9996 -2.6292 C 0 0 0 0 0 0 3.1576 -1.7704 -3.0362 C 0 0 0 0 0 0 3.7075 -1.6168 -4.3201 C 0 0 0 0 0 0 3.6836 -2.6887 -5.2280 C 0 0 0 0 0 0 3.1037 -3.9130 -4.8499 C 0 0 0 0 0 0 2.5539 -4.0709 -3.5605 C 0 0 0 0 0 0 2.0011 -5.2772 -3.2309 O 0 0 0 0 0 0 4.5233 0.1478 -4.8630 Br 0 0 0 0 0 0 4.8771 -4.1543 -0.3763 O 0 0 0 0 0 0 7.4419 -2.8766 -0.2592 C 0 0 0 0 0 0 5.0664 1.6195 1.7135 H 0 0 0 0 0 0 5.7839 1.9328 0.1274 H 0 0 0 0 0 0 4.0304 1.9223 0.3127 H 0 0 0 0 0 0 7.0877 -0.2086 0.2370 H 0 0 0 0 0 0 2.7800 -0.1984 0.4086 H 0 0 0 0 0 0 1.0781 -3.7361 -1.2535 H 0 0 0 0 0 0 3.1784 -0.9262 -2.3649 H 0 0 0 0 0 0 4.1074 -2.5659 -6.2138 H 0 0 0 0 0 0 3.0886 -4.7262 -5.5605 H 0 0 0 0 0 0 2.1000 -5.9435 -3.8947 H 0 0 0 0 0 0 3.9872 -4.4463 -0.2368 H 0 0 0 0 0 0 7.5384 -3.6399 0.5131 H 0 0 0 0 0 0 7.4602 -3.3714 -1.2305 H 0 0 0 0 0 0 8.3034 -2.2123 -0.1961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03892041 > -1.65132 > 9.5034e-05 > 1 > ZINC03892041-2173 $$$$ ZINC03892042 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9579 1.4517 0.6449 C 0 0 0 0 0 0 4.9396 -0.0343 0.3522 C 0 0 0 0 0 0 6.1507 -0.7329 0.1723 C 0 0 0 0 0 0 6.1399 -2.1195 -0.0834 C 0 0 0 0 0 0 4.9090 -2.8026 -0.1696 C 0 0 0 0 0 0 3.6878 -2.1030 -0.0253 C 0 0 0 0 0 0 3.7129 -0.7233 0.2638 C 0 0 0 0 0 0 2.4563 -2.7576 -0.1386 N 0 0 0 0 0 0 2.0123 -3.1593 -1.2689 C 0 0 0 0 0 0 2.5884 -2.9945 -2.6341 C 0 0 0 0 0 0 3.1537 -1.7642 -3.0442 C 0 0 0 0 0 0 3.6999 -1.6107 -4.3304 C 0 0 0 0 0 0 3.6776 -2.6852 -5.2358 C 0 0 0 0 0 0 3.1033 -3.9109 -4.8536 C 0 0 0 0 0 0 2.5566 -4.0680 -3.5629 C 0 0 0 0 0 0 2.0086 -5.2756 -3.2298 O 0 0 0 0 0 0 4.3896 -0.1019 -4.8000 Cl 0 0 0 0 0 0 4.8786 -4.1490 -0.3790 O 0 0 0 0 0 0 7.4440 -2.8735 -0.2554 C 0 0 0 0 0 0 5.0535 1.6220 1.7175 H 0 0 0 0 0 0 5.7964 1.9358 0.1434 H 0 0 0 0 0 0 4.0401 1.9297 0.3013 H 0 0 0 0 0 0 7.0911 -0.2057 0.2425 H 0 0 0 0 0 0 2.7829 -0.1918 0.4027 H 0 0 0 0 0 0 1.0798 -3.7299 -1.2572 H 0 0 0 0 0 0 3.1718 -0.9202 -2.3725 H 0 0 0 0 0 0 4.0980 -2.5652 -6.2235 H 0 0 0 0 0 0 3.0896 -4.7255 -5.5624 H 0 0 0 0 0 0 2.1093 -5.9421 -3.8931 H 0 0 0 0 0 0 3.9871 -4.4392 -0.2471 H 0 0 0 0 0 0 7.5378 -3.6373 0.5168 H 0 0 0 0 0 0 7.4641 -3.3679 -1.2268 H 0 0 0 0 0 0 8.3060 -2.2101 -0.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03892042 > -1.03912 > 0.000128954 > 1 > ZINC03892042-2174 $$$$ ZINC03892093 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 8.5884 -2.0456 0.0058 C 0 0 0 0 0 0 7.2830 -2.8141 -0.0127 C 0 0 0 0 0 0 7.1806 -4.0139 -0.7400 C 0 0 0 0 0 0 5.9700 -4.7368 -0.7637 C 0 0 0 0 0 0 4.8419 -4.2503 -0.0510 C 0 0 0 0 0 0 4.9464 -3.0336 0.6774 C 0 0 0 0 0 0 6.1664 -2.3266 0.6904 C 0 0 0 0 0 0 3.7672 -2.4593 1.4516 C 0 0 0 0 0 0 3.5813 -5.0261 -0.0402 C 0 0 0 0 0 0 3.2223 -5.8040 0.9224 N 0 0 0 0 0 0 4.0676 -5.9506 1.9754 N 0 0 0 0 0 0 3.8013 -6.6457 3.0892 C 0 0 0 0 0 0 2.7809 -7.3125 3.2577 O 0 0 0 0 0 0 4.8926 -6.6253 4.1233 C 0 0 0 0 0 0 5.0733 -7.7392 4.9730 C 0 0 0 0 0 0 6.0819 -7.7356 5.9568 C 0 0 0 0 0 0 6.9149 -6.6096 6.1047 C 0 0 0 0 0 0 6.7338 -5.4887 5.2741 C 0 0 0 0 0 0 5.7244 -5.4915 4.2912 C 0 0 0 0 0 0 7.8949 -6.5927 7.0516 O 0 0 0 0 0 0 5.9151 -6.0382 -1.5519 C 0 0 0 0 0 0 8.6194 -1.3371 -0.8222 H 0 0 0 0 0 0 8.7018 -1.4904 0.9375 H 0 0 0 0 0 0 9.4398 -2.7205 -0.0873 H 0 0 0 0 0 0 8.0404 -4.3823 -1.2815 H 0 0 0 0 0 0 6.2485 -1.4005 1.2416 H 0 0 0 0 0 0 3.4782 -3.1232 2.2669 H 0 0 0 0 0 0 4.0067 -1.4876 1.8842 H 0 0 0 0 0 0 2.9059 -2.3246 0.7966 H 0 0 0 0 0 0 2.9244 -4.9307 -0.9052 H 0 0 0 0 0 0 4.9498 -5.4668 1.8967 H 0 0 0 0 0 0 4.4313 -8.6030 4.8670 H 0 0 0 0 0 0 6.2025 -8.6011 6.5913 H 0 0 0 0 0 0 7.3675 -4.6222 5.3964 H 0 0 0 0 0 0 5.5947 -4.6106 3.6794 H 0 0 0 0 0 0 7.9267 -7.3778 7.5756 H 0 0 0 0 0 0 6.8711 -6.2605 -2.0264 H 0 0 0 0 0 0 5.6681 -6.8742 -0.8962 H 0 0 0 0 0 0 5.1605 -5.9799 -2.3370 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 10 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 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 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03892093 > 23.3258 > 8.87081e-05 > 1 > ZINC03892093-2175 $$$$ ZINC03892156 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.3495 0.9057 0.1357 C 0 0 0 0 0 0 -1.0796 1.7359 1.2558 O 0 0 0 0 0 0 -0.4497 1.1679 2.3440 C 0 0 0 0 0 0 -0.0433 -0.1861 2.4233 C 0 0 0 0 0 0 0.5957 -0.6699 3.5825 C 0 0 0 0 0 0 0.8416 0.1838 4.6807 C 0 0 0 0 0 0 0.4306 1.5300 4.6017 C 0 0 0 0 0 0 -0.2054 2.0125 3.4433 C 0 0 0 0 0 0 -0.5986 3.3129 3.3627 O 0 0 0 0 0 0 1.5116 -0.2850 5.9051 C 0 0 0 0 0 0 2.5805 -1.1107 6.0071 C 0 0 0 0 0 0 3.3935 -1.6272 4.8206 C 0 0 0 0 0 0 4.9063 -1.6157 5.0690 C 0 0 0 0 0 0 5.2702 -2.2391 6.4008 C 0 0 0 0 0 0 6.5277 -2.8609 6.5529 C 0 0 0 0 0 0 6.8923 -3.4318 7.7862 C 0 0 0 0 0 0 6.0018 -3.3802 8.8737 C 0 0 0 0 0 0 4.7470 -2.7586 8.7264 C 0 0 0 0 0 0 4.3667 -2.1829 7.4914 C 0 0 0 0 0 0 3.0240 -1.5364 7.3656 C 0 0 0 0 0 0 2.3049 -1.3776 8.3551 O 0 0 0 0 0 0 -2.0112 0.0801 0.4015 H 0 0 0 0 0 0 -0.4303 0.5079 -0.2965 H 0 0 0 0 0 0 -1.8487 1.4922 -0.6356 H 0 0 0 0 0 0 -0.2132 -0.8754 1.6111 H 0 0 0 0 0 0 0.8823 -1.7103 3.6278 H 0 0 0 0 0 0 0.6058 2.2030 5.4285 H 0 0 0 0 0 0 -1.0085 3.4489 2.5190 H 0 0 0 0 0 0 1.0195 0.0317 6.8156 H 0 0 0 0 0 0 3.0703 -2.6502 4.6245 H 0 0 0 0 0 0 3.1903 -1.0504 3.9197 H 0 0 0 0 0 0 5.4188 -2.1365 4.2589 H 0 0 0 0 0 0 5.2754 -0.5890 5.0643 H 0 0 0 0 0 0 7.2209 -2.9002 5.7249 H 0 0 0 0 0 0 7.8561 -3.9067 7.8990 H 0 0 0 0 0 0 6.2800 -3.8161 9.8225 H 0 0 0 0 0 0 4.0726 -2.7261 9.5712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03892156 > 21.8444 > 7.93378e-05 > 1 > ZINC03892156-2176 $$$$ ZINC03892157 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.7832 1.7228 -0.0974 C 0 0 0 0 0 0 -2.6676 1.2691 0.6549 O 0 0 0 0 0 0 -1.4570 1.9019 0.4597 C 0 0 0 0 0 0 -1.2538 3.0009 -0.4098 C 0 0 0 0 0 0 0.0247 3.5800 -0.5370 C 0 0 0 0 0 0 1.1218 3.0727 0.1893 C 0 0 0 0 0 0 0.9168 1.9798 1.0603 C 0 0 0 0 0 0 -0.3609 1.4062 1.1907 C 0 0 0 0 0 0 -0.5652 0.3579 2.0346 O 0 0 0 0 0 0 2.4410 3.7121 0.0296 C 0 0 0 0 0 0 3.6624 3.1473 -0.1236 C 0 0 0 0 0 0 4.9319 3.9849 -0.1384 C 0 0 0 0 0 0 5.9718 3.4618 0.8615 C 0 0 0 0 0 0 6.1686 1.9589 0.7560 C 0 0 0 0 0 0 7.3686 1.3908 1.2339 C 0 0 0 0 0 0 7.5824 0.0027 1.1472 C 0 0 0 0 0 0 6.5961 -0.8257 0.5822 C 0 0 0 0 0 0 5.3956 -0.2655 0.1056 C 0 0 0 0 0 0 5.1669 1.1278 0.1874 C 0 0 0 0 0 0 3.8767 1.6883 -0.3208 C 0 0 0 0 0 0 3.0571 0.9810 -0.9086 O 0 0 0 0 0 0 -4.6552 1.1178 0.1508 H 0 0 0 0 0 0 -4.0254 2.7606 0.1355 H 0 0 0 0 0 0 -3.6081 1.6239 -1.1696 H 0 0 0 0 0 0 -2.0611 3.4185 -0.9906 H 0 0 0 0 0 0 0.1622 4.4158 -1.2077 H 0 0 0 0 0 0 1.7342 1.5748 1.6380 H 0 0 0 0 0 0 -1.4728 0.0949 1.9638 H 0 0 0 0 0 0 2.4137 4.7851 0.1456 H 0 0 0 0 0 0 5.3452 3.9392 -1.1473 H 0 0 0 0 0 0 4.7139 5.0345 0.0601 H 0 0 0 0 0 0 5.6539 3.6891 1.8801 H 0 0 0 0 0 0 6.9237 3.9722 0.7081 H 0 0 0 0 0 0 8.1325 2.0184 1.6700 H 0 0 0 0 0 0 8.5031 -0.4271 1.5144 H 0 0 0 0 0 0 6.7575 -1.8920 0.5151 H 0 0 0 0 0 0 4.6438 -0.9141 -0.3232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03892157 > 26.4666 > 0.000141177 > 1 > ZINC03892157-2177 $$$$ ZINC03892170 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4341 -0.6525 -0.3305 C 0 0 0 0 0 0 2.1439 -1.9662 -0.2530 C 0 0 0 0 0 0 3.4844 -2.2481 -0.1753 C 0 0 0 0 0 0 3.6431 -3.6774 -0.0991 C 0 0 0 0 0 0 4.7306 -4.5758 0.0313 C 0 0 0 0 0 0 4.5281 -5.9709 0.0456 C 0 0 0 0 0 0 3.2282 -6.5012 -0.0595 C 0 0 0 0 0 0 2.1258 -5.6338 -0.1717 C 0 0 0 0 0 0 2.3368 -4.2441 -0.1852 C 0 0 0 0 0 0 1.4633 -3.1751 -0.2724 N 0 0 0 0 0 0 0.4585 -3.2477 -0.3339 H 0 0 0 0 0 0 4.5599 -1.2389 -0.1438 C 0 0 0 0 0 0 5.6146 -1.2513 -0.8840 N 0 0 0 0 0 0 5.7306 -2.2024 -1.8459 N 0 0 0 0 0 0 6.7904 -2.3649 -2.6479 C 0 0 0 0 0 0 7.7670 -1.6159 -2.6253 O 0 0 0 0 0 0 6.6811 -3.4916 -3.6034 C 0 0 0 0 0 0 5.8997 -4.6843 -3.5451 C 0 0 0 0 0 0 6.1876 -5.3893 -4.6779 C 0 0 0 0 0 0 7.0989 -4.7245 -5.4349 O 0 0 0 0 0 0 7.4004 -3.5723 -4.7705 C 0 0 0 0 0 0 8.4052 -2.6927 -5.4400 C 0 0 0 0 0 0 1.8280 -0.0468 -1.1476 H 0 0 0 0 0 0 0.3649 -0.7822 -0.4994 H 0 0 0 0 0 0 1.5607 -0.0891 0.5945 H 0 0 0 0 0 0 5.7336 -4.1836 0.1247 H 0 0 0 0 0 0 5.3746 -6.6373 0.1445 H 0 0 0 0 0 0 3.0779 -7.5722 -0.0441 H 0 0 0 0 0 0 1.1270 -6.0375 -0.2413 H 0 0 0 0 0 0 4.4386 -0.4100 0.5542 H 0 0 0 0 0 0 4.9512 -2.8370 -1.9305 H 0 0 0 0 0 0 5.2148 -4.9954 -2.7698 H 0 0 0 0 0 0 5.8571 -6.3363 -5.0803 H 0 0 0 0 0 0 9.3159 -2.6287 -4.8443 H 0 0 0 0 0 0 8.6714 -3.0741 -6.4258 H 0 0 0 0 0 0 8.0139 -1.6827 -5.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03892170 > 15.2528 > 6.47676e-05 > 1 > ZINC03892170-2178 $$$$ ZINC03892890 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.4224 -4.4585 -1.0306 C 0 0 0 0 0 0 3.9494 -4.6060 -0.8688 C 0 0 0 0 0 0 2.9001 -3.7348 -0.9322 C 0 0 0 0 0 0 1.7203 -4.4977 -0.6851 C 0 0 0 0 0 0 2.1437 -5.7902 -0.5007 C 0 0 0 0 0 0 3.5011 -5.8615 -0.6043 O 0 0 0 0 0 0 1.4544 -7.0850 -0.2188 C 0 0 0 0 0 0 0.2990 -4.0841 -0.6450 C 0 0 0 0 0 0 -0.6231 -4.8837 -0.8058 O 0 0 0 0 0 0 0.0992 -2.7869 -0.3806 N 0 0 0 0 0 0 -1.1118 -2.1766 -0.3173 N 0 0 0 0 0 0 -1.1584 -0.9058 -0.1094 C 0 0 0 0 0 0 0.0122 -0.0112 -0.0315 C 0 0 0 0 0 0 0.2358 0.9057 0.9643 C 0 0 0 0 0 0 1.4397 1.5376 0.6876 N 0 0 0 0 0 0 1.8400 2.2547 1.2743 H 0 0 0 0 0 0 1.9963 1.0647 -0.4870 C 0 0 0 0 0 0 1.0881 0.0834 -0.9843 C 0 0 0 0 0 0 1.4179 -0.5389 -2.2134 C 0 0 0 0 0 0 2.6089 -0.2207 -2.8971 C 0 0 0 0 0 0 3.4951 0.7388 -2.3719 C 0 0 0 0 0 0 3.1858 1.3884 -1.1625 C 0 0 0 0 0 0 -0.5759 1.2361 2.1757 C 0 0 0 0 0 0 5.7840 -5.0840 -1.8467 H 0 0 0 0 0 0 5.6897 -3.4252 -1.2512 H 0 0 0 0 0 0 5.9415 -4.7568 -0.1198 H 0 0 0 0 0 0 2.9760 -2.6771 -1.1379 H 0 0 0 0 0 0 0.8245 -7.3749 -1.0600 H 0 0 0 0 0 0 2.1725 -7.8855 -0.0416 H 0 0 0 0 0 0 0.8178 -6.9998 0.6618 H 0 0 0 0 0 0 0.8989 -2.1896 -0.2353 H 0 0 0 0 0 0 -2.1382 -0.4503 0.0372 H 0 0 0 0 0 0 0.7423 -1.2700 -2.6353 H 0 0 0 0 0 0 2.8403 -0.7116 -3.8331 H 0 0 0 0 0 0 4.4056 0.9822 -2.9025 H 0 0 0 0 0 0 3.8579 2.1329 -0.7631 H 0 0 0 0 0 0 -0.7906 0.3374 2.7552 H 0 0 0 0 0 0 -0.0558 1.9362 2.8299 H 0 0 0 0 0 0 -1.5277 1.6868 1.8926 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 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 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 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03892890 > 10.4435 > 7.90485e-05 > 1 > ZINC03892890-2179 $$$$ ZINC03895516 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.1685 7.8700 0.2480 C 0 0 0 0 0 0 -2.0598 9.2707 0.3641 C 0 0 0 0 0 0 -2.0753 10.0954 -0.7851 C 0 0 0 0 0 0 -2.2085 9.4872 -2.0546 C 0 0 0 0 0 0 -2.3179 8.0871 -2.1724 C 0 0 0 0 0 0 -2.2854 7.2660 -1.0252 C 0 0 0 0 0 0 -2.4211 5.7770 -1.1713 C 0 0 0 0 0 0 -3.0901 5.2937 -2.0813 O 0 0 0 0 0 0 -1.7156 5.0545 -0.2876 N 0 0 0 0 0 0 -1.6122 3.5975 -0.1745 C 0 0 0 0 0 0 -0.9865 2.9698 -1.4495 C 0 0 0 0 0 0 -0.8359 1.4439 -1.2662 C 0 0 0 0 0 0 0.0897 1.1532 -0.0666 C 0 0 0 0 0 0 -0.5281 1.7622 1.2093 C 0 0 0 0 0 0 -0.6847 3.2871 1.0289 C 0 0 0 0 0 0 -1.9110 1.1294 1.4695 C 0 0 0 0 0 0 -2.8352 1.4201 0.2689 C 0 0 0 0 0 0 -2.2232 0.8148 -1.0131 C 0 0 0 0 0 0 -2.9961 2.9459 0.0936 C 0 0 0 0 0 0 -1.9605 11.5633 -0.6606 N 0 3 0 0 0 0 -1.9819 12.2361 -1.6863 O 0 0 0 0 0 0 -1.8453 12.0412 0.4639 O 0 5 0 0 0 0 -2.1766 7.2688 1.1458 H 0 0 0 0 0 0 -1.9713 9.7166 1.3447 H 0 0 0 0 0 0 -2.2317 10.0969 -2.9467 H 0 0 0 0 0 0 -2.4283 7.6379 -3.1504 H 0 0 0 0 0 0 -1.1686 5.5910 0.3646 H 0 0 0 0 0 0 -0.0149 3.4184 -1.6602 H 0 0 0 0 0 0 -1.6080 3.1651 -2.3244 H 0 0 0 0 0 0 -0.4036 1.0135 -2.1703 H 0 0 0 0 0 0 0.2254 0.0775 0.0543 H 0 0 0 0 0 0 1.0825 1.5688 -0.2445 H 0 0 0 0 0 0 0.1264 1.5623 2.0586 H 0 0 0 0 0 0 -1.0885 3.7226 1.9442 H 0 0 0 0 0 0 0.2973 3.7389 0.8804 H 0 0 0 0 0 0 -2.3453 1.5279 2.3875 H 0 0 0 0 0 0 -1.8131 0.0532 1.6194 H 0 0 0 0 0 0 -3.8137 0.9729 0.4481 H 0 0 0 0 0 0 -2.8802 0.9930 -1.8659 H 0 0 0 0 0 0 -2.1356 -0.2682 -0.9158 H 0 0 0 0 0 0 -3.6838 3.1401 -0.7306 H 0 0 0 0 0 0 -3.4572 3.3775 0.9828 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 20 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 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 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 18 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 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 > ZINC03895516 > 36.3148 > 6.97376e-05 > 1 > ZINC03895516-2180 $$$$ ZINC03896497 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 5.2303 2.6451 1.0628 C 0 0 0 0 0 0 5.6834 3.7722 0.4288 C 0 0 0 0 0 0 4.5341 4.3603 -0.7355 S 0 0 0 0 0 0 3.4386 3.0633 -0.3510 C 0 0 0 0 0 0 3.9349 2.2274 0.6172 C 0 0 0 0 0 0 3.2881 1.0377 1.1713 C 0 0 0 0 0 0 1.9503 0.7865 1.4317 C 0 0 0 0 0 0 1.9645 -0.4882 1.9539 N 0 0 0 0 0 0 0.8795 -1.1796 2.4317 C 0 0 0 0 0 0 1.1271 -2.4446 2.9128 C 0 0 0 0 0 0 2.3858 -3.0099 2.9307 N 0 0 0 0 0 0 3.3889 -2.3055 2.4821 C 0 0 0 0 0 0 3.1695 -1.0217 1.9949 C 0 0 0 0 0 0 0.7744 1.5269 1.2867 N 0 0 0 0 0 0 -0.2043 1.0833 0.3041 C 0 0 0 0 0 0 -1.6334 1.4543 0.6936 C 0 0 0 0 0 0 -2.4188 1.4107 -0.6227 C 0 0 0 0 0 0 -1.3804 1.5321 -1.7502 C 0 0 0 0 0 0 -0.0297 1.7435 -1.0612 C 0 0 0 0 0 0 5.7827 2.1278 1.8338 H 0 0 0 0 0 0 6.6151 4.3062 0.5730 H 0 0 0 0 0 0 2.4975 3.0007 -0.8779 H 0 0 0 0 0 0 -0.0808 -0.6676 2.4125 H 0 0 0 0 0 0 0.3277 -3.0647 3.3147 H 0 0 0 0 0 0 4.3969 -2.7098 2.4929 H 0 0 0 0 0 0 0.9153 2.5308 1.2496 H 0 0 0 0 0 0 -0.1519 0.0021 0.1634 H 0 0 0 0 0 0 -2.0544 0.7912 1.4500 H 0 0 0 0 0 0 -1.6674 2.4692 1.0942 H 0 0 0 0 0 0 -3.1571 2.2130 -0.6651 H 0 0 0 0 0 0 -2.9620 0.4692 -0.7159 H 0 0 0 0 0 0 -1.6149 2.3455 -2.4386 H 0 0 0 0 0 0 -1.3633 0.6106 -2.3342 H 0 0 0 0 0 0 0.1411 2.8154 -0.9498 H 0 0 0 0 0 0 0.7974 1.3250 -1.6360 H 0 0 0 0 0 0 4.0170 -0.1090 1.5130 N 0 3 0 0 0 0 5.0166 -0.1998 1.3881 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 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 12 13 1 0 0 0 12 25 1 0 0 0 13 36 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03896497 > 37.4625 > 0.000111762 > 1 > ZINC03896497-2181 $$$$ ZINC03896497 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.9190 2.7939 1.4562 C 0 0 0 0 0 0 5.3015 4.0221 0.9806 C 0 0 0 0 0 0 4.1697 4.6352 -0.1881 S 0 0 0 0 0 0 3.1840 3.2092 -0.0213 C 0 0 0 0 0 0 3.6984 2.3131 0.8834 C 0 0 0 0 0 0 3.1334 1.0111 1.2649 C 0 0 0 0 0 0 2.1574 0.2587 0.6481 C 0 0 0 0 0 0 1.9934 -0.8835 1.4202 N 0 0 0 0 0 0 1.1950 -1.9685 1.2567 C 0 0 0 0 0 0 1.2632 -2.9386 2.2148 C 0 0 0 0 0 0 2.0836 -2.8718 3.3086 N 0 0 0 0 0 0 2.8600 -1.8342 3.4515 C 0 0 0 0 0 0 2.8765 -0.7637 2.5128 C 0 0 0 0 0 0 3.5689 0.3695 2.4230 N 0 0 0 0 0 0 1.4048 0.4773 -0.5171 N 0 0 0 0 0 0 -0.0258 0.7163 -0.3864 C 0 0 0 0 0 0 -0.3909 1.7953 0.6365 C 0 0 0 0 0 0 -1.7995 2.2472 0.2361 C 0 0 0 0 0 0 -1.9710 1.8664 -1.2438 C 0 0 0 0 0 0 -0.6445 1.2365 -1.6806 C 0 0 0 0 0 0 5.4658 2.2206 2.1917 H 0 0 0 0 0 0 6.1738 4.6019 1.2470 H 0 0 0 0 0 0 2.2717 3.1193 -0.5892 H 0 0 0 0 0 0 0.5795 -1.9983 0.3674 H 0 0 0 0 0 0 0.6553 -3.8361 2.1448 H 0 0 0 0 0 0 3.5228 -1.7763 4.3080 H 0 0 0 0 0 0 1.8552 1.0944 -1.1784 H 0 0 0 0 0 0 -0.5381 -0.2072 -0.1161 H 0 0 0 0 0 0 -0.3485 1.4310 1.6638 H 0 0 0 0 0 0 0.2898 2.6434 0.5627 H 0 0 0 0 0 0 -1.9324 3.3173 0.4003 H 0 0 0 0 0 0 -2.5472 1.7314 0.8401 H 0 0 0 0 0 0 -2.2276 2.7275 -1.8622 H 0 0 0 0 0 0 -2.7800 1.1417 -1.3454 H 0 0 0 0 0 0 -0.0115 2.0070 -2.1234 H 0 0 0 0 0 0 -0.7803 0.4515 -2.4257 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03896497 > 5.21377 > 7.48293e-05 > 1 > ZINC03896497-2182 $$$$ ZINC03896507 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.6283 5.1897 -0.7125 C 0 0 0 0 0 0 1.0426 3.9322 -1.0453 C 0 0 0 0 0 0 1.6282 2.8813 -0.3844 C 0 0 0 0 0 0 2.9059 3.4206 0.6728 S 0 0 0 0 0 0 2.6435 5.0773 0.2014 C 0 0 0 0 0 0 1.3044 1.4647 -0.4373 C 0 0 0 0 0 0 2.0548 0.3170 -0.6082 C 0 0 0 0 0 0 1.1012 -0.6758 -0.5564 N 0 0 0 0 0 0 1.3240 -2.0179 -0.7351 C 0 0 0 0 0 0 0.2215 -2.8354 -0.6425 C 0 0 0 0 0 0 -1.0494 -2.3602 -0.3901 N 0 0 0 0 0 0 -1.2139 -1.0735 -0.2447 C 0 0 0 0 0 0 -0.1197 -0.2206 -0.3382 C 0 0 0 0 0 0 3.4119 0.0623 -0.8072 N 0 0 0 0 0 0 4.1459 -0.6018 0.2600 C 0 0 0 0 0 0 4.6858 0.3655 1.3109 C 0 0 0 0 0 0 5.7989 -0.4207 2.0098 C 0 0 0 0 0 0 6.2794 -1.4742 0.9980 C 0 0 0 0 0 0 5.4008 -1.3076 -0.2471 C 0 0 0 0 0 0 1.2923 6.1208 -1.1495 H 0 0 0 0 0 0 0.2334 3.8516 -1.7571 H 0 0 0 0 0 0 3.2557 5.8648 0.6240 H 0 0 0 0 0 0 2.3456 -2.3231 -0.9551 H 0 0 0 0 0 0 0.3028 -3.9129 -0.7733 H 0 0 0 0 0 0 -2.2006 -0.6599 -0.0585 H 0 0 0 0 0 0 3.9230 0.8724 -1.1412 H 0 0 0 0 0 0 3.5172 -1.3347 0.7684 H 0 0 0 0 0 0 5.1213 1.2451 0.8339 H 0 0 0 0 0 0 3.9204 0.7083 2.0081 H 0 0 0 0 0 0 5.4084 -0.9162 2.8999 H 0 0 0 0 0 0 6.6088 0.2342 2.3347 H 0 0 0 0 0 0 6.1604 -2.4739 1.4182 H 0 0 0 0 0 0 7.3359 -1.3513 0.7545 H 0 0 0 0 0 0 5.1855 -2.2589 -0.7348 H 0 0 0 0 0 0 5.9245 -0.6802 -0.9707 H 0 0 0 0 0 0 -0.0358 1.1108 -0.2516 N 0 3 0 0 0 0 -0.7816 1.7710 -0.0749 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 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 12 13 1 0 0 0 12 25 1 0 0 0 13 36 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03896507 > 35.1568 > 0.000105318 > 1 > ZINC03896507-2183 $$$$ ZINC03896507 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.8061 5.1243 -0.2867 C 0 0 0 0 0 0 1.0605 3.9114 -0.1940 C 0 0 0 0 0 0 1.7971 2.7960 -0.5043 C 0 0 0 0 0 0 3.4383 3.2278 -0.9257 S 0 0 0 0 0 0 3.1062 4.9200 -0.6696 C 0 0 0 0 0 0 1.3530 1.4020 -0.5137 C 0 0 0 0 0 0 2.0491 0.2268 -0.7013 C 0 0 0 0 0 0 1.1195 -0.8008 -0.6228 N 0 0 0 0 0 0 1.2556 -2.1426 -0.7709 C 0 0 0 0 0 0 0.1293 -2.8995 -0.6223 C 0 0 0 0 0 0 -1.1048 -2.3795 -0.3373 N 0 0 0 0 0 0 -1.2301 -1.0879 -0.2088 C 0 0 0 0 0 0 -0.1253 -0.2004 -0.3472 C 0 0 0 0 0 0 0.0077 1.1225 -0.2773 N 0 0 0 0 0 0 3.4087 -0.0343 -0.9244 N 0 0 0 0 0 0 4.1523 -0.6715 0.1507 C 0 0 0 0 0 0 4.2969 0.2092 1.3916 C 0 0 0 0 0 0 5.4887 -0.3887 2.1460 C 0 0 0 0 0 0 6.3289 -1.1371 1.0974 C 0 0 0 0 0 0 5.5967 -0.9701 -0.2389 C 0 0 0 0 0 0 1.3659 6.0878 -0.0726 H 0 0 0 0 0 0 0.0191 3.8876 0.0934 H 0 0 0 0 0 0 3.8862 5.6531 -0.8187 H 0 0 0 0 0 0 2.2442 -2.5103 -1.0164 H 0 0 0 0 0 0 0.1642 -3.9797 -0.7317 H 0 0 0 0 0 0 -2.2048 -0.6643 0.0070 H 0 0 0 0 0 0 3.8809 0.7988 -1.2515 H 0 0 0 0 0 0 3.6749 -1.6070 0.4445 H 0 0 0 0 0 0 4.5328 1.2348 1.1055 H 0 0 0 0 0 0 3.3895 0.2368 1.9964 H 0 0 0 0 0 0 5.1381 -1.0886 2.9056 H 0 0 0 0 0 0 6.0640 0.3842 2.6572 H 0 0 0 0 0 0 6.3937 -2.1934 1.3617 H 0 0 0 0 0 0 7.3484 -0.7535 1.0411 H 0 0 0 0 0 0 5.6846 -1.8494 -0.8782 H 0 0 0 0 0 0 6.0257 -0.1253 -0.7801 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03896507 > 6.19788 > 0.000115239 > 1 > ZINC03896507-2184 $$$$ ZINC03898183 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -8.9605 10.0716 1.2225 C 0 0 0 0 0 0 -7.5038 9.6611 1.0018 C 0 0 0 0 0 0 -7.4541 8.2471 0.8632 O 0 0 0 0 0 0 -6.2353 7.6454 0.6550 C 0 0 0 0 0 0 -5.0054 8.3397 0.5659 C 0 0 0 0 0 0 -3.8062 7.6340 0.3558 C 0 0 0 0 0 0 -3.8267 6.2301 0.2289 C 0 0 0 0 0 0 -5.0491 5.5150 0.3075 C 0 0 0 0 0 0 -6.2435 6.2432 0.5271 C 0 0 0 0 0 0 -5.0393 4.0997 0.1795 C 0 0 0 0 0 0 -3.7934 3.4444 -0.0458 C 0 0 0 0 0 0 -3.6910 2.0456 -0.2427 C 0 0 0 0 0 0 -2.4399 1.4358 -0.4607 C 0 0 0 0 0 0 -1.2575 2.2073 -0.4974 C 0 0 0 0 0 0 -1.3529 3.6062 -0.3215 C 0 0 0 0 0 0 -2.6042 4.2178 -0.1060 C 0 0 0 0 0 0 0.0551 1.5714 -0.7236 N 0 3 0 0 0 0 0.0906 0.3564 -0.8694 O 0 0 0 0 0 0 1.0394 2.3016 -0.7517 O 0 5 0 0 0 0 -6.1983 3.4101 0.2774 N 0 0 0 0 0 0 -6.4722 2.3761 1.2688 C 0 0 0 0 0 0 -9.5846 9.7712 0.3805 H 0 0 0 0 0 0 -9.3666 9.6081 2.1219 H 0 0 0 0 0 0 -9.0498 11.1524 1.3349 H 0 0 0 0 0 0 -6.9004 9.9836 1.8518 H 0 0 0 0 0 0 -7.1191 10.1472 0.1037 H 0 0 0 0 0 0 -4.9588 9.4152 0.6593 H 0 0 0 0 0 0 -2.8815 8.1907 0.2963 H 0 0 0 0 0 0 -7.1980 5.7441 0.6097 H 0 0 0 0 0 0 -4.5704 1.4178 -0.2433 H 0 0 0 0 0 0 -2.3898 0.3638 -0.6058 H 0 0 0 0 0 0 -0.4508 4.2011 -0.3603 H 0 0 0 0 0 0 -7.0285 3.9318 0.0243 H 0 0 0 0 0 0 -6.7119 1.4297 0.7813 H 0 0 0 0 0 0 -5.6243 2.2135 1.9362 H 0 0 0 0 0 0 -7.3293 2.6579 1.8827 H 0 0 0 0 0 0 -2.6739 5.5581 0.0349 N 0 3 0 0 0 0 -1.8084 6.0966 -0.0154 H 0 0 0 0 0 0 1 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 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 37 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 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 3 17 1 19 -1 37 1 M END > ZINC03898183 > 32.3052 > 0.00012032 > 1 > ZINC03898183-2185 $$$$ ZINC03899187 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.6062 0.5902 2.3105 C 0 0 0 0 0 0 -4.0367 1.9887 1.8891 C 0 0 0 0 0 0 -5.3478 2.4049 2.1983 C 0 0 0 0 0 0 -5.7948 3.6830 1.8291 C 0 0 0 0 0 0 -4.9251 4.5513 1.1493 C 0 0 0 0 0 0 -3.6072 4.1604 0.8312 C 0 0 0 0 0 0 -3.1467 2.8570 1.2000 C 0 0 0 0 0 0 -1.9121 2.3604 0.9412 N 0 0 0 0 0 0 -0.7665 2.9370 0.2599 C 0 0 0 0 0 0 0.3674 1.9405 0.1655 C 0 0 0 0 0 0 1.5329 2.1094 0.9360 C 0 0 0 0 0 0 2.5783 1.1687 0.8547 C 0 0 0 0 0 0 2.4794 0.0395 0.0058 C 0 0 0 0 0 0 1.2988 -0.1184 -0.7599 C 0 0 0 0 0 0 0.2526 0.8213 -0.6804 C 0 0 0 0 0 0 3.4887 -0.8681 -0.0705 N 0 0 0 0 0 0 3.3266 -2.1851 -0.6817 C 0 0 0 0 0 0 4.8313 -0.6038 0.4419 C 0 0 0 0 0 0 -2.7791 5.1467 0.1251 N 0 3 0 0 0 0 -2.8985 5.2217 -1.0936 O 0 0 0 0 0 0 -2.0537 5.8718 0.7986 O 0 5 0 0 0 0 -2.7543 0.6415 2.9894 H 0 0 0 0 0 0 -4.4086 0.0612 2.8249 H 0 0 0 0 0 0 -3.3243 -0.0014 1.4388 H 0 0 0 0 0 0 -6.0221 1.7421 2.7217 H 0 0 0 0 0 0 -6.8013 3.9970 2.0671 H 0 0 0 0 0 0 -5.2651 5.5364 0.8645 H 0 0 0 0 0 0 -1.7299 1.4312 1.2918 H 0 0 0 0 0 0 -0.4241 3.8261 0.7915 H 0 0 0 0 0 0 -1.0431 3.2429 -0.7503 H 0 0 0 0 0 0 1.6292 2.9585 1.5966 H 0 0 0 0 0 0 3.4522 1.3279 1.4670 H 0 0 0 0 0 0 1.1787 -0.9560 -1.4291 H 0 0 0 0 0 0 -0.6400 0.6837 -1.2732 H 0 0 0 0 0 0 3.3279 -2.1030 -1.7693 H 0 0 0 0 0 0 4.1245 -2.8713 -0.3951 H 0 0 0 0 0 0 2.3866 -2.6433 -0.3714 H 0 0 0 0 0 0 5.1575 0.4017 0.1724 H 0 0 0 0 0 0 4.8487 -0.6922 1.5289 H 0 0 0 0 0 0 5.5693 -1.2966 0.0359 H 0 0 0 0 0 0 1 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 19 1 0 0 0 7 8 1 0 0 0 8 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 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 > ZINC03899187 > 34.0249 > 8.69174e-05 > 1 > ZINC03899187-2186 $$$$ ZINC03902335 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6111 -1.9936 -1.3562 C 0 0 0 0 0 0 0.7791 -0.4743 -1.2103 C 0 0 1 0 0 0 0.5008 -0.0201 -2.1635 H 0 0 0 0 0 0 -0.1654 0.0939 -0.1418 C 0 0 0 0 0 0 -0.0812 1.6219 -0.0766 C 0 0 0 0 0 0 1.3524 2.1242 -0.0198 C 0 0 0 0 0 0 2.4560 1.3351 -0.4185 C 0 0 0 0 0 0 3.7656 1.8784 -0.3328 C 0 0 0 0 0 0 3.9216 3.2097 0.1437 C 0 0 0 0 0 0 2.7723 3.9556 0.5206 C 0 0 0 0 0 0 2.8129 5.2223 0.9813 N 0 0 0 0 0 0 5.2516 3.8045 0.2492 C 0 0 0 0 0 0 6.2959 4.2885 0.3386 N 0 0 0 0 0 0 4.9301 1.0612 -0.7310 C 0 0 0 0 0 0 5.5499 0.1917 0.1923 C 0 0 0 0 0 0 6.6589 -0.5904 -0.1860 C 0 0 0 0 0 0 7.1699 -0.5166 -1.5044 C 0 0 0 0 0 0 6.5486 0.3496 -2.4236 C 0 0 0 0 0 0 5.4410 1.1308 -2.0444 C 0 0 0 0 0 0 8.2455 -1.2418 -1.9638 O 0 0 0 0 0 0 8.9117 -2.1089 -1.0570 C 0 0 0 0 0 0 2.2451 -0.0970 -0.9178 C 0 0 0 0 0 0 -0.4143 -2.2543 -1.6221 H 0 0 0 0 0 0 1.2584 -2.3897 -2.1399 H 0 0 0 0 0 0 0.8539 -2.5173 -0.4307 H 0 0 0 0 0 0 0.0969 -0.3265 0.8305 H 0 0 0 0 0 0 -1.1956 -0.2077 -0.3376 H 0 0 0 0 0 0 -0.5578 2.0483 -0.9607 H 0 0 0 0 0 0 -0.6430 1.9803 0.7873 H 0 0 0 0 0 0 3.6875 5.7250 1.0835 H 0 0 0 0 0 0 1.9903 5.7455 1.2446 H 0 0 0 0 0 0 5.1770 0.1153 1.2037 H 0 0 0 0 0 0 7.1025 -1.2416 0.5524 H 0 0 0 0 0 0 6.9325 0.4110 -3.4325 H 0 0 0 0 0 0 4.9864 1.7834 -2.7760 H 0 0 0 0 0 0 8.2457 -2.8913 -0.6906 H 0 0 0 0 0 0 9.7409 -2.5968 -1.5695 H 0 0 0 0 0 0 9.3259 -1.5597 -0.2104 H 0 0 0 0 0 0 2.6435 -0.7661 -0.1533 H 0 0 0 0 0 0 2.8387 -0.2716 -1.8167 H 0 0 0 0 0 0 1.5526 3.3831 0.4228 N 0 3 0 0 0 0 0.7159 3.9061 0.6909 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 22 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 41 2 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 3 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 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03902335 > 2_S_22_4_1_3 > 44.3786 > 9.20706e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03902335-2187 $$$$ ZINC03902340 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.9633 2.5027 1.9250 C 0 0 0 0 0 0 5.6056 3.8777 1.3337 C 0 0 0 0 0 0 6.8247 4.8128 1.3811 C 0 0 0 0 0 0 5.0372 3.7922 -0.0994 C 0 0 0 0 0 0 3.6643 3.1413 -0.1732 C 0 0 0 0 0 0 2.4783 3.8907 -0.0993 C 0 0 0 0 0 0 1.2177 3.2464 -0.1593 C 0 0 0 0 0 0 -0.0512 3.9961 -0.0856 C 0 0 0 0 0 0 -0.1290 5.4050 0.0488 C 0 0 0 0 0 0 -1.3753 6.0568 0.1132 C 0 0 0 0 0 0 -2.5636 5.3104 0.0442 C 0 0 0 0 0 0 -2.5006 3.9126 -0.0892 C 0 0 0 0 0 0 -1.2547 3.2565 -0.1540 C 0 0 0 0 0 0 -1.2626 1.8883 -0.2845 O 0 0 0 0 0 0 -0.1433 1.1223 -0.3589 C 0 0 0 0 0 0 -0.2302 -0.1011 -0.4753 O 0 0 0 0 0 0 1.1852 1.8316 -0.2931 C 0 0 0 0 0 0 2.4231 1.1195 -0.3597 C 0 0 0 0 0 0 2.5292 -0.2169 -0.4821 N 0 0 0 0 0 0 5.0882 1.8601 2.0169 H 0 0 0 0 0 0 6.7042 1.9845 1.3150 H 0 0 0 0 0 0 6.3830 2.6074 2.9268 H 0 0 0 0 0 0 4.8420 4.3263 1.9715 H 0 0 0 0 0 0 6.5757 5.8139 1.0268 H 0 0 0 0 0 0 7.2031 4.9181 2.3990 H 0 0 0 0 0 0 7.6426 4.4376 0.7645 H 0 0 0 0 0 0 5.7342 3.2625 -0.7511 H 0 0 0 0 0 0 4.9551 4.7965 -0.5190 H 0 0 0 0 0 0 2.5589 4.9629 0.0079 H 0 0 0 0 0 0 0.7532 6.0223 0.1060 H 0 0 0 0 0 0 -1.4223 7.1327 0.2159 H 0 0 0 0 0 0 -3.5223 5.8087 0.0935 H 0 0 0 0 0 0 -3.4174 3.3415 -0.1420 H 0 0 0 0 0 0 1.6869 -0.7860 -0.5371 H 0 0 0 0 0 0 3.4019 -0.7200 -0.5365 H 0 0 0 0 0 0 3.5892 1.8015 -0.2970 N 0 3 0 0 0 0 4.4806 1.3020 -0.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 17 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 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 13 1 0 0 0 12 33 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 18 1 0 0 0 18 19 1 0 0 0 18 36 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03902340 > 45.1973 > 8.04344e-05 > 1 > ZINC03902340-2188 $$$$ ZINC03902342 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -7.4130 1.9157 -0.1555 C 0 0 0 0 0 0 -6.0965 2.4460 -0.2306 O 0 0 0 0 0 0 -5.0381 1.6349 0.1210 C 0 0 0 0 0 0 -5.1870 0.3073 0.5790 C 0 0 0 0 0 0 -4.0576 -0.4228 0.9763 C 0 0 0 0 0 0 -2.7764 0.1471 0.8780 C 0 0 0 0 0 0 -2.5799 1.4473 0.3466 C 0 0 0 0 0 0 -3.7426 2.1934 0.0297 C 0 0 0 0 0 0 -3.6722 3.5236 -0.2987 O 0 0 0 0 0 0 -2.5816 4.2790 -0.0849 C 0 0 0 0 0 0 -2.6584 5.5090 -0.0965 O 0 0 0 0 0 0 -1.2725 3.5476 0.0633 C 0 0 0 0 0 0 -1.2604 2.1242 0.1773 C 0 0 0 0 0 0 0.0109 1.4616 0.0884 C 0 0 0 0 0 0 1.1973 2.2378 0.0465 C 0 0 0 0 0 0 -0.0371 4.2615 0.0348 C 0 0 0 0 0 0 0.0772 5.6021 -0.0262 N 0 0 0 0 0 0 2.6011 1.6509 -0.0609 C 0 0 0 0 0 0 2.6540 0.1286 0.0927 C 0 0 0 0 0 0 1.4765 -0.5325 -0.6216 C 0 0 0 0 0 0 0.1514 -0.0605 -0.0108 C 0 0 0 0 0 0 -8.1257 2.6764 -0.4744 H 0 0 0 0 0 0 -7.5358 1.0545 -0.8138 H 0 0 0 0 0 0 -7.6718 1.6312 0.8653 H 0 0 0 0 0 0 -6.1564 -0.1604 0.6690 H 0 0 0 0 0 0 -4.1779 -1.4231 1.3696 H 0 0 0 0 0 0 -1.9679 -0.4532 1.2516 H 0 0 0 0 0 0 0.9511 6.1050 -0.0549 H 0 0 0 0 0 0 -0.7640 6.1756 -0.0549 H 0 0 0 0 0 0 3.2594 2.1146 0.6755 H 0 0 0 0 0 0 2.9968 1.9167 -1.0426 H 0 0 0 0 0 0 2.6134 -0.1306 1.1519 H 0 0 0 0 0 0 3.6046 -0.2565 -0.2793 H 0 0 0 0 0 0 1.5531 -1.6189 -0.5518 H 0 0 0 0 0 0 1.5076 -0.2906 -1.6855 H 0 0 0 0 0 0 0.0953 -0.4756 0.9956 H 0 0 0 0 0 0 -0.6609 -0.4804 -0.6049 H 0 0 0 0 0 0 1.1227 3.5792 0.0480 N 0 3 0 0 0 0 2.0119 4.0815 0.0145 H 0 0 0 0 0 0 1 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 13 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 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 38 2 0 0 0 16 17 1 0 0 0 16 38 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03902342 > 50.6233 > 0.000119599 > 1 > ZINC03902342-2189 $$$$ ZINC03902359 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2352 -4.2166 0.2399 C 0 0 0 0 0 0 -0.1257 -2.7079 0.1476 C 0 0 0 0 0 0 0.3492 -2.1041 -1.0328 C 0 0 0 0 0 0 0.4553 -0.7026 -1.1156 C 0 0 0 0 0 0 0.0953 0.1135 -0.0199 C 0 0 0 0 0 0 -0.3842 -0.5017 1.1574 C 0 0 0 0 0 0 -0.4920 -1.9028 1.2436 C 0 0 0 0 0 0 0.1979 1.5817 -0.1013 C 0 0 0 0 0 0 -0.9967 2.3312 -0.1536 C 0 0 0 0 0 0 -0.9518 3.7343 -0.2315 C 0 0 0 0 0 0 1.4301 3.7014 -0.1955 C 0 0 0 0 0 0 1.4368 2.2803 -0.1205 C 0 0 0 0 0 0 2.6994 1.5497 -0.0497 C 0 0 0 0 0 0 3.7060 0.9868 0.0043 N 0 0 0 0 0 0 2.5445 4.4600 -0.2150 N 0 0 0 0 0 0 -2.2154 4.5796 -0.2803 C 0 0 0 0 0 0 -2.7090 5.0363 1.1097 C 0 0 0 0 0 0 -1.7686 6.0525 1.7817 C 0 0 0 0 0 0 -4.1341 5.6053 1.0212 C 0 0 0 0 0 0 0.6993 -4.6412 0.6079 H 0 0 0 0 0 0 -1.0356 -4.5110 0.9196 H 0 0 0 0 0 0 -0.4485 -4.6540 -0.7361 H 0 0 0 0 0 0 0.6342 -2.7158 -1.8780 H 0 0 0 0 0 0 0.8184 -0.2609 -2.0327 H 0 0 0 0 0 0 -0.6699 0.0979 2.0101 H 0 0 0 0 0 0 -0.8551 -2.3594 2.1543 H 0 0 0 0 0 0 -1.9496 1.8156 -0.1352 H 0 0 0 0 0 0 3.4704 4.0488 -0.1752 H 0 0 0 0 0 0 2.5296 5.4683 -0.2677 H 0 0 0 0 0 0 -2.0596 5.4435 -0.9286 H 0 0 0 0 0 0 -2.9944 3.9892 -0.7665 H 0 0 0 0 0 0 -2.7632 4.1561 1.7528 H 0 0 0 0 0 0 -2.1649 6.3685 2.7481 H 0 0 0 0 0 0 -0.7819 5.6306 1.9701 H 0 0 0 0 0 0 -1.6461 6.9489 1.1726 H 0 0 0 0 0 0 -4.8316 4.8759 0.6073 H 0 0 0 0 0 0 -4.5105 5.8850 2.0063 H 0 0 0 0 0 0 -4.1731 6.4948 0.3909 H 0 0 0 0 0 0 0.2471 4.3562 -0.2480 N 0 3 0 0 0 0 0.2229 5.3778 -0.2952 H 0 0 0 0 0 0 1 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 9 27 1 0 0 0 10 16 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 39 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03902359 > 41.2251 > 9.59626e-05 > 1 > ZINC03902359-2190 $$$$ ZINC03903640 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5417 0.2207 0.4619 C 0 0 0 0 0 0 -1.0151 1.2434 1.4859 C 0 0 1 0 0 0 -0.1909 1.7820 1.0153 H 0 0 0 0 0 0 -2.1199 2.2708 1.8013 C 0 0 0 0 0 0 -1.6397 3.3350 2.7939 C 0 0 0 0 0 0 -1.1451 2.6805 4.0874 C 0 0 0 0 0 0 -0.0211 1.6615 3.8094 C 0 0 2 0 0 0 0.8260 2.1960 3.3694 H 0 0 0 0 0 0 -0.4766 0.5838 2.7876 C 0 0 2 0 0 0 -1.2941 0.0205 3.2414 H 0 0 0 0 0 0 0.6663 -0.4116 2.4905 C 0 0 0 0 0 0 0.3531 1.0234 5.0593 N 0 0 0 0 0 0 1.2410 1.5875 5.7762 C 0 0 0 0 0 0 1.7044 1.0193 7.1076 C 0 0 2 0 0 0 0.7300 1.2313 8.2481 C 0 0 0 0 0 0 -0.5915 0.7646 8.3716 C 0 0 0 0 0 0 -1.3048 1.0947 9.5464 C 0 0 0 0 0 0 -0.6996 1.8714 10.5659 C 0 0 0 0 0 0 0.6291 2.3334 10.4283 C 0 0 0 0 0 0 1.3160 1.9927 9.2513 C 0 0 0 0 0 0 2.6175 2.3239 8.8733 N 0 0 0 0 0 0 2.9039 1.8147 7.6687 C 0 0 0 0 0 0 3.9777 1.9564 7.0875 O 0 0 0 0 0 0 -2.3066 -0.4216 0.8995 H 0 0 0 0 0 0 -0.7467 -0.4172 0.0773 H 0 0 0 0 0 0 -1.9839 0.7206 -0.4003 H 0 0 0 0 0 0 -2.4515 2.7586 0.8837 H 0 0 0 0 0 0 -2.9936 1.7603 2.2098 H 0 0 0 0 0 0 -2.4502 4.0300 3.0157 H 0 0 0 0 0 0 -0.8381 3.9245 2.3471 H 0 0 0 0 0 0 -1.9793 2.1827 4.5845 H 0 0 0 0 0 0 -0.7982 3.4547 4.7725 H 0 0 0 0 0 0 1.4988 0.0799 1.9874 H 0 0 0 0 0 0 1.0545 -0.8616 3.4041 H 0 0 0 0 0 0 0.3334 -1.2385 1.8652 H 0 0 0 0 0 0 1.9624 -0.0346 7.0059 H 0 0 0 0 0 0 1.7212 2.5249 5.4775 H 0 0 0 0 0 0 -1.0465 0.1771 7.5858 H 0 0 0 0 0 0 -2.3225 0.7514 9.6662 H 0 0 0 0 0 0 -1.2607 2.1136 11.4568 H 0 0 0 0 0 0 1.0930 2.9267 11.2028 H 0 0 0 0 0 0 3.2489 2.8734 9.4344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 37 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 M END > ZINC03903640 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 30.0802 > 0.000131566 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 14_S_22_13_15_36 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 14_S_22_13_15_36 > ZINC03903640-2191 $$$$ ZINC03903640 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2156 0.3013 0.4241 C 0 0 0 0 0 0 0.0982 0.8287 1.3435 C 0 0 1 0 0 0 0.0561 1.9117 1.2118 H 0 0 0 0 0 0 -1.2569 0.2535 0.8850 C 0 0 0 0 0 0 -2.4181 0.7618 1.7475 C 0 0 0 0 0 0 -2.1781 0.4372 3.2256 C 0 0 0 0 0 0 -0.8405 1.0213 3.7123 C 0 0 2 0 0 0 -0.8959 2.1095 3.6346 H 0 0 0 0 0 0 0.3509 0.5285 2.8481 C 0 0 2 0 0 0 0.4247 -0.5554 2.9571 H 0 0 0 0 0 0 1.6836 1.1372 3.3383 C 0 0 0 0 0 0 -0.8622 1.5016 6.1361 C 0 0 0 0 0 0 -0.5653 1.1249 7.5734 C 0 0 2 0 0 0 -0.1724 2.2429 8.5128 C 0 0 0 0 0 0 -0.9001 3.3993 8.8548 C 0 0 0 0 0 0 -0.3163 4.3009 9.7737 C 0 0 0 0 0 0 0.9596 4.0416 10.3321 C 0 0 0 0 0 0 1.6766 2.8748 9.9855 C 0 0 0 0 0 0 1.0773 1.9933 9.0712 C 0 0 0 0 0 0 1.5761 0.7898 8.5709 N 0 0 0 0 0 0 0.7164 0.2613 7.6947 C 0 0 0 0 0 0 0.9205 -0.7309 6.9924 O 0 0 0 0 0 0 1.3811 -0.7678 0.5632 H 0 0 0 0 0 0 2.1632 0.8127 0.5919 H 0 0 0 0 0 0 0.9655 0.4578 -0.6262 H 0 0 0 0 0 0 -1.4421 0.5208 -0.1572 H 0 0 0 0 0 0 -1.2286 -0.8375 0.9134 H 0 0 0 0 0 0 -3.3529 0.3095 1.4122 H 0 0 0 0 0 0 -2.5339 1.8385 1.6130 H 0 0 0 0 0 0 -2.1881 -0.6456 3.3614 H 0 0 0 0 0 0 -3.0047 0.8305 3.8189 H 0 0 0 0 0 0 1.7027 2.2188 3.1990 H 0 0 0 0 0 0 1.8720 0.9349 4.3923 H 0 0 0 0 0 0 2.5368 0.7229 2.8014 H 0 0 0 0 0 0 -1.4157 0.5894 7.9977 H 0 0 0 0 0 0 -1.2916 2.4765 5.9311 H 0 0 0 0 0 0 -1.8794 3.5999 8.4439 H 0 0 0 0 0 0 -0.8489 5.1977 10.0612 H 0 0 0 0 0 0 1.3877 4.7426 11.0357 H 0 0 0 0 0 0 2.6488 2.6769 10.4158 H 0 0 0 0 0 0 2.4834 0.4133 8.8086 H 0 0 0 0 0 0 -0.6386 0.6999 5.1377 N 0 3 0 0 0 0 -0.1559 -0.1872 5.3318 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 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 9 1 0 0 0 7 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 12 42 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03903640 > 2_S_9_4_1_3 > 7_R_42_9_6_8 > 9_R_7_2_11_10 > 70.1183 > 0.000122437 > 1 > 2_S_9_4_1_3 > 7_R_42_9_6_8 > 9_R_7_2_11_10 > 13_S_21_12_14_35 > 2_S_9_4_1_3 > 7_R_42_9_6_8 > 9_R_7_2_11_10 > 13_S_21_12_14_35 > ZINC03903640-2192 $$$$ ZINC03905729 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.8250 -0.7217 0.0457 C 0 0 0 0 0 0 -0.2113 0.2227 0.0802 C 0 0 0 0 0 0 0.1155 1.5934 0.0745 C 0 0 0 0 0 0 1.4775 1.9717 0.0343 C 0 0 0 0 0 0 2.4639 1.0513 0.0014 N 0 0 0 0 0 0 2.1488 -0.2557 0.0069 C 0 0 0 0 0 0 1.6674 3.3684 0.0328 N 0 0 0 0 0 0 2.7893 4.1034 0.0010 C 0 0 0 0 0 0 3.9276 3.6381 -0.0351 O 0 0 0 0 0 0 2.5780 5.6365 0.0122 C 0 0 0 0 0 0 1.8273 6.0681 1.3035 C 0 0 0 0 0 0 1.6061 7.5964 1.3082 C 0 0 0 0 0 0 2.9699 8.3163 1.2702 C 0 0 0 0 0 0 3.7210 7.9142 -0.0156 C 0 0 0 0 0 0 3.9412 6.3865 -0.0270 C 0 0 0 0 0 0 2.8931 8.3241 -1.2506 C 0 0 0 0 0 0 1.5294 7.6043 -1.2101 C 0 0 0 0 0 0 0.7717 8.0023 0.0746 C 0 0 0 0 0 0 1.7501 6.0760 -1.2283 C 0 0 0 0 0 0 -0.8701 2.5474 0.1075 O 0 0 0 0 0 0 0.6166 -1.7810 0.0488 H 0 0 0 0 0 0 -1.2401 -0.1040 0.1105 H 0 0 0 0 0 0 2.9755 -0.9501 -0.0204 H 0 0 0 0 0 0 0.7927 3.8685 0.0610 H 0 0 0 0 0 0 0.8623 5.5662 1.3841 H 0 0 0 0 0 0 2.3973 5.7715 2.1857 H 0 0 0 0 0 0 1.0734 7.8821 2.2161 H 0 0 0 0 0 0 3.5606 8.0562 2.1497 H 0 0 0 0 0 0 2.8293 9.3975 1.3039 H 0 0 0 0 0 0 4.6877 8.4185 -0.0434 H 0 0 0 0 0 0 4.5588 6.0959 0.8247 H 0 0 0 0 0 0 4.5057 6.1013 -0.9165 H 0 0 0 0 0 0 2.7510 9.4055 -1.2690 H 0 0 0 0 0 0 3.4291 8.0697 -2.1661 H 0 0 0 0 0 0 0.9424 7.8954 -2.0821 H 0 0 0 0 0 0 -0.2066 7.5207 0.1029 H 0 0 0 0 0 0 0.5839 9.0769 0.0836 H 0 0 0 0 0 0 2.2654 5.7849 -2.1455 H 0 0 0 0 0 0 0.7820 5.5744 -1.2532 H 0 0 0 0 0 0 -1.7461 2.1897 0.1330 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 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 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 19 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 18 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 15 1 0 0 0 14 16 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03905729 > -6.01482 > 0.000104885 > 1 > ZINC03905729-2193 $$$$ ZINC03905742 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4532 0.1441 0.0005 C 0 0 0 0 0 0 2.3600 1.5478 -0.0582 C 0 0 0 0 0 0 1.0955 2.1568 0.0237 C 0 0 0 0 0 0 -0.1068 1.3920 0.1658 C 0 0 0 0 0 0 0.0234 -0.0149 0.2213 C 0 0 0 0 0 0 1.2869 -0.6326 0.1399 C 0 0 0 0 0 0 1.4244 -2.6442 0.2239 Br 0 0 0 0 0 0 -1.2119 2.3117 0.2203 C 0 0 0 0 0 0 -0.6752 3.5599 0.1127 C 0 0 0 0 0 0 0.6955 3.4766 -0.0042 N 0 0 0 0 0 0 1.2475 4.3196 -0.0908 H 0 0 0 0 0 0 -1.3702 4.8320 0.1045 C 0 0 0 0 0 0 -0.7340 5.9237 -0.0629 N 0 0 0 0 0 0 -1.4035 7.2142 -0.0813 C 0 0 0 0 0 0 -1.4453 7.8394 1.3267 C 0 0 0 0 0 0 -0.1329 8.0794 1.7974 O 0 0 0 0 0 0 -2.8911 4.6975 0.3004 C 0 0 0 0 0 0 -3.3481 3.3580 0.9500 C 0 0 0 0 0 0 -2.6831 2.0898 0.3660 C 0 0 0 0 0 0 3.4157 -0.3435 -0.0607 H 0 0 0 0 0 0 3.2507 2.1482 -0.1649 H 0 0 0 0 0 0 -0.8579 -0.6272 0.3278 H 0 0 0 0 0 0 -0.8600 7.8819 -0.7514 H 0 0 0 0 0 0 -2.4091 7.1548 -0.5010 H 0 0 0 0 0 0 -1.9907 8.7837 1.3026 H 0 0 0 0 0 0 -1.9664 7.1865 2.0275 H 0 0 0 0 0 0 -0.1659 8.2764 2.7202 H 0 0 0 0 0 0 -3.2661 5.5184 0.9094 H 0 0 0 0 0 0 -3.3587 4.7943 -0.6795 H 0 0 0 0 0 0 -3.0968 3.4058 2.0109 H 0 0 0 0 0 0 -4.4337 3.2667 0.9068 H 0 0 0 0 0 0 -2.8853 1.2292 1.0047 H 0 0 0 0 0 0 -3.1169 1.8625 -0.6085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03905742 > -3.89607 > 7.08395e-05 > 1 > ZINC03905742-2194 $$$$ ZINC03912081 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.1716 -2.4866 3.0106 C 0 0 0 0 0 0 3.3742 -2.5987 1.4867 C 0 0 0 0 0 0 4.5888 -3.5198 1.2408 C 0 0 0 0 0 0 3.7140 -1.2100 0.9095 C 0 0 0 0 0 0 2.0838 -3.1203 0.8310 C 0 0 0 0 0 0 2.0484 -4.3152 0.0697 C 0 0 0 0 0 0 0.8496 -4.7559 -0.5227 C 0 0 0 0 0 0 -0.3261 -4.0020 -0.3770 C 0 0 0 0 0 0 -0.3098 -2.7937 0.3525 C 0 0 0 0 0 0 0.8854 -2.3816 0.9757 C 0 0 0 0 0 0 -1.4630 -2.0123 0.4783 N 0 0 0 0 0 0 -1.8789 -1.2895 -0.4915 C 0 0 0 0 0 0 -1.2641 -1.0532 -1.8280 C 0 0 0 0 0 0 0.1167 -0.7724 -1.9513 C 0 0 0 0 0 0 0.7025 -0.5552 -3.2102 C 0 0 0 0 0 0 -0.0898 -0.6005 -4.3702 C 0 0 0 0 0 0 -1.4691 -0.8576 -4.2665 C 0 0 0 0 0 0 -2.0584 -1.0787 -3.0041 C 0 0 0 0 0 0 -3.4018 -1.3258 -2.9440 O 0 0 0 0 0 0 2.3909 -0.2263 -3.3283 Cl 0 0 0 0 0 0 -1.4920 -4.4346 -0.9309 O 0 0 0 0 0 0 2.9069 -3.4525 3.4427 H 0 0 0 0 0 0 4.0778 -2.1417 3.5094 H 0 0 0 0 0 0 2.3784 -1.7862 3.2713 H 0 0 0 0 0 0 4.8122 -3.6174 0.1777 H 0 0 0 0 0 0 5.4870 -3.1265 1.7180 H 0 0 0 0 0 0 4.4254 -4.5188 1.6468 H 0 0 0 0 0 0 2.9347 -0.4763 1.1147 H 0 0 0 0 0 0 4.6399 -0.8181 1.3316 H 0 0 0 0 0 0 3.8407 -1.2550 -0.1732 H 0 0 0 0 0 0 2.9280 -4.9224 -0.0739 H 0 0 0 0 0 0 0.8310 -5.6756 -1.0884 H 0 0 0 0 0 0 0.8803 -1.4674 1.5495 H 0 0 0 0 0 0 -2.8329 -0.7737 -0.3529 H 0 0 0 0 0 0 0.7434 -0.7179 -1.0750 H 0 0 0 0 0 0 0.3619 -0.4334 -5.3370 H 0 0 0 0 0 0 -2.0653 -0.8836 -5.1666 H 0 0 0 0 0 0 -3.8181 -1.4082 -3.7891 H 0 0 0 0 0 0 -2.1883 -3.8772 -0.6122 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 20 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 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03912081 > -2.90503 > 9.25448e-05 > 1 > ZINC03912081-2195 $$$$ ZINC03912082 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.4013 4.3960 -2.9591 C 0 0 0 0 0 0 -1.6626 3.9942 -3.4315 C 0 0 0 0 0 0 -2.2178 2.7775 -2.9959 C 0 0 0 0 0 0 -1.5199 1.9609 -2.0815 C 0 0 0 0 0 0 -0.2535 2.3643 -1.5816 C 0 0 0 0 0 0 0.2972 3.5829 -2.0470 C 0 0 0 0 0 0 0.4964 1.4997 -0.6236 C 0 0 0 0 0 0 1.2423 1.8189 0.3644 N 0 0 0 0 0 0 1.3367 3.1112 0.8276 C 0 0 0 0 0 0 2.4523 3.9102 0.9495 C 0 0 0 0 0 0 2.1764 5.2074 1.5000 C 0 0 0 0 0 0 0.8495 5.3634 1.8114 C 0 0 0 0 0 0 -0.0766 3.9349 1.4572 S 0 0 0 0 0 0 0.2299 6.5862 2.4029 C 0 0 0 0 0 0 1.2903 7.5291 2.9973 C 0 0 0 0 0 0 2.5091 7.6663 2.0644 C 0 0 0 0 0 0 3.1777 6.3073 1.7656 C 0 0 0 0 0 0 3.7890 3.5735 0.5812 C 0 0 0 0 0 0 4.8811 3.3342 0.2781 N 0 0 0 0 0 0 -2.0964 0.7838 -1.6905 O 0 0 0 0 0 0 0.0343 5.3255 -3.2975 H 0 0 0 0 0 0 -2.2011 4.6157 -4.1324 H 0 0 0 0 0 0 -3.1844 2.4791 -3.3742 H 0 0 0 0 0 0 1.2716 3.9010 -1.7079 H 0 0 0 0 0 0 0.3793 0.4312 -0.8226 H 0 0 0 0 0 0 -0.4970 6.3101 3.1677 H 0 0 0 0 0 0 -0.3262 7.1090 1.6239 H 0 0 0 0 0 0 1.6291 7.1267 3.9531 H 0 0 0 0 0 0 0.8510 8.5038 3.2119 H 0 0 0 0 0 0 3.2399 8.3598 2.4816 H 0 0 0 0 0 0 2.1721 8.1069 1.1250 H 0 0 0 0 0 0 3.7967 6.0247 2.6181 H 0 0 0 0 0 0 3.8618 6.4244 0.9240 H 0 0 0 0 0 0 -2.9551 0.6367 -2.0564 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 M END > ZINC03912082 > 42.5518 > 7.50192e-05 > 1 > ZINC03912082-2196 $$$$ ZINC03912090 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0987 5.7203 3.1795 C 0 0 0 0 0 0 -2.2281 5.7578 1.6440 C 0 0 0 0 0 0 -3.4128 6.6845 1.2949 C 0 0 0 0 0 0 -2.5667 4.3470 1.1230 C 0 0 0 0 0 0 -0.8986 6.2262 1.0268 C 0 0 0 0 0 0 -0.8025 7.3902 0.2240 C 0 0 0 0 0 0 0.4340 7.7913 -0.3169 C 0 0 0 0 0 0 1.5889 7.0297 -0.0753 C 0 0 0 0 0 0 1.5131 5.8488 0.6946 C 0 0 0 0 0 0 0.2776 5.4742 1.2602 C 0 0 0 0 0 0 2.6465 5.0653 0.9341 N 0 0 0 0 0 0 3.1517 4.3214 0.0243 C 0 0 0 0 0 0 2.6814 4.0519 -1.3654 C 0 0 0 0 0 0 1.3122 3.8294 -1.6469 C 0 0 0 0 0 0 0.8726 3.5678 -2.9582 C 0 0 0 0 0 0 1.8022 3.5141 -4.0111 C 0 0 0 0 0 0 3.1691 3.7169 -3.7486 C 0 0 0 0 0 0 3.6119 3.9799 -2.4353 C 0 0 0 0 0 0 4.9502 4.1712 -2.2255 O 0 0 0 0 0 0 2.7914 7.4340 -0.5695 O 0 0 0 0 0 0 -1.8376 6.7028 3.5748 H 0 0 0 0 0 0 -3.0327 5.4144 3.6518 H 0 0 0 0 0 0 -1.3300 5.0226 3.5117 H 0 0 0 0 0 0 -3.5818 6.7352 0.2187 H 0 0 0 0 0 0 -4.3401 6.3284 1.7451 H 0 0 0 0 0 0 -3.2521 7.6991 1.6616 H 0 0 0 0 0 0 -1.8109 3.6127 1.4013 H 0 0 0 0 0 0 -3.5175 3.9924 1.5221 H 0 0 0 0 0 0 -2.6439 4.3389 0.0352 H 0 0 0 0 0 0 -1.6620 8.0060 0.0124 H 0 0 0 0 0 0 0.4992 8.6896 -0.9125 H 0 0 0 0 0 0 0.2381 4.5841 1.8694 H 0 0 0 0 0 0 4.0833 3.8060 0.2727 H 0 0 0 0 0 0 0.5828 3.8526 -0.8519 H 0 0 0 0 0 0 -0.1784 3.4083 -3.1532 H 0 0 0 0 0 0 1.4674 3.3151 -5.0189 H 0 0 0 0 0 0 3.8713 3.6685 -4.5676 H 0 0 0 0 0 0 5.4623 4.1746 -3.0200 H 0 0 0 0 0 0 3.4588 6.8690 -0.2057 H 0 0 0 0 0 0 1 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 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 20 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 12 13 1 0 0 0 12 33 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 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03912090 > 7.4903 > 0.00010604 > 1 > ZINC03912090-2197 $$$$ ZINC03912094 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -10.0402 0.6224 -0.2820 C 0 0 0 0 0 0 -8.6819 1.2904 -0.2289 C 0 0 0 0 0 0 -8.5763 2.6887 -0.3234 C 0 0 0 0 0 0 -7.3150 3.3179 -0.2724 C 0 0 0 0 0 0 -6.1320 2.5411 -0.1206 C 0 0 0 0 0 0 -6.2469 1.1233 -0.0493 C 0 0 0 0 0 0 -7.5178 0.5139 -0.0961 C 0 0 0 0 0 0 -5.0324 0.2133 0.0672 C 0 0 0 0 0 0 -4.8085 3.2274 -0.0622 C 0 0 0 0 0 0 -3.9929 3.3245 0.9149 N 0 0 0 0 0 0 -4.2553 2.7769 2.1811 C 0 0 0 0 0 0 -5.4322 3.1394 2.8831 C 0 0 0 0 0 0 -5.6923 2.6447 4.1733 C 0 0 0 0 0 0 -4.7680 1.7898 4.7951 C 0 0 0 0 0 0 -3.5825 1.4395 4.1242 C 0 0 0 0 0 0 -3.3071 1.9282 2.8256 C 0 0 0 0 0 0 -2.0222 1.5007 2.1674 C 0 0 0 0 0 0 -1.9749 0.9787 1.0586 O 0 0 0 0 0 0 -0.9225 1.7079 2.8820 N 0 0 0 0 0 0 -7.2658 4.8368 -0.3739 C 0 0 0 0 0 0 -10.2959 0.3725 -1.3118 H 0 0 0 0 0 0 -10.0450 -0.2956 0.3064 H 0 0 0 0 0 0 -10.8141 1.2796 0.1156 H 0 0 0 0 0 0 -9.4725 3.2821 -0.4342 H 0 0 0 0 0 0 -7.5992 -0.5617 -0.0336 H 0 0 0 0 0 0 -4.7195 0.1336 1.1076 H 0 0 0 0 0 0 -5.2578 -0.7917 -0.2890 H 0 0 0 0 0 0 -4.1897 0.5794 -0.5194 H 0 0 0 0 0 0 -4.5314 3.7222 -0.9963 H 0 0 0 0 0 0 -6.1512 3.8064 2.4317 H 0 0 0 0 0 0 -6.6022 2.9243 4.6836 H 0 0 0 0 0 0 -4.9680 1.4033 5.7841 H 0 0 0 0 0 0 -2.8829 0.7732 4.6077 H 0 0 0 0 0 0 -0.9949 2.1830 3.7654 H 0 0 0 0 0 0 -0.0397 1.4543 2.4723 H 0 0 0 0 0 0 -6.7211 5.1434 -1.2673 H 0 0 0 0 0 0 -8.2659 5.2666 -0.4322 H 0 0 0 0 0 0 -6.7731 5.2677 0.4984 H 0 0 0 0 0 0 1 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 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 9 29 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03912094 > 18.8799 > 8.22405e-05 > 1 > ZINC03912094-2198 $$$$ ZINC03912100 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.1501 2.2192 -4.8217 C 0 0 0 0 0 0 3.2435 1.5539 -3.8070 C 0 0 0 0 0 0 3.0315 0.1653 -3.8500 C 0 0 0 0 0 0 2.1910 -0.4616 -2.9069 C 0 0 0 0 0 0 1.5471 0.3075 -1.8970 C 0 0 0 0 0 0 1.7515 1.7178 -1.8735 C 0 0 0 0 0 0 2.6013 2.3236 -2.8218 C 0 0 0 0 0 0 1.0778 2.6286 -0.8551 C 0 0 0 0 0 0 0.6642 -0.3782 -0.9084 C 0 0 0 0 0 0 0.8052 -0.4908 0.3547 N 0 0 0 0 0 0 1.9319 -0.0054 1.0255 C 0 0 0 0 0 0 3.2504 -0.3677 0.6626 C 0 0 0 0 0 0 4.3513 0.1442 1.3743 C 0 0 0 0 0 0 4.1453 1.0059 2.4686 C 0 0 0 0 0 0 2.8320 1.3463 2.8653 C 0 0 0 0 0 0 1.7360 0.8379 2.1376 C 0 0 0 0 0 0 2.5885 2.2707 4.0186 C 0 0 0 0 0 0 1.6533 3.0616 4.0381 O 0 0 0 0 0 0 3.4088 2.1379 5.0525 N 0 0 0 0 0 0 2.0109 -1.9712 -2.9982 C 0 0 0 0 0 0 3.5731 2.5340 -5.6915 H 0 0 0 0 0 0 4.6341 3.0975 -4.3936 H 0 0 0 0 0 0 4.9309 1.5352 -5.1553 H 0 0 0 0 0 0 3.5217 -0.4226 -4.6127 H 0 0 0 0 0 0 2.7591 3.3924 -2.7943 H 0 0 0 0 0 0 1.6962 2.7148 0.0381 H 0 0 0 0 0 0 0.9421 3.6310 -1.2613 H 0 0 0 0 0 0 0.0928 2.2676 -0.5600 H 0 0 0 0 0 0 -0.2136 -0.8490 -1.3582 H 0 0 0 0 0 0 3.4250 -1.0302 -0.1723 H 0 0 0 0 0 0 5.3542 -0.1208 1.0733 H 0 0 0 0 0 0 5.0000 1.4101 2.9906 H 0 0 0 0 0 0 0.7315 1.1091 2.4321 H 0 0 0 0 0 0 4.1204 1.4278 5.0319 H 0 0 0 0 0 0 3.2500 2.7203 5.8575 H 0 0 0 0 0 0 0.9707 -2.2220 -3.2074 H 0 0 0 0 0 0 2.6209 -2.3997 -3.7938 H 0 0 0 0 0 0 2.3040 -2.4523 -2.0643 H 0 0 0 0 0 0 1 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 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 9 29 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 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03912100 > -4.08693 > 0.000104276 > 1 > ZINC03912100-2199 $$$$ ZINC03912122 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5688 -3.7325 3.4382 C 0 0 0 0 0 0 0.6955 -2.6203 2.3871 C 0 0 1 0 0 0 1.3928 -2.9625 1.6204 H 0 0 0 0 0 0 -0.6516 -2.3473 1.6824 C 0 0 0 0 0 0 -0.5408 -1.2809 0.5732 C 0 0 0 0 0 0 0.2850 -0.0899 0.9937 C 0 0 0 0 0 0 1.1010 -0.1479 2.0940 C 0 0 0 0 0 0 1.9525 1.3456 2.3539 S 0 0 0 0 0 0 1.2246 2.0695 0.9334 C 0 0 0 0 0 0 0.3527 1.1851 0.3369 C 0 0 0 0 0 0 -0.4300 1.4158 -0.8334 C 0 0 0 0 0 0 -1.0632 1.5739 -1.7902 N 0 0 0 0 0 0 1.5184 3.3682 0.5845 N 0 0 0 0 0 0 2.7006 3.7240 0.2629 C 0 0 0 0 0 0 3.9152 2.8902 0.0517 C 0 0 0 0 0 0 3.8405 1.7174 -0.7369 C 0 0 0 0 0 0 4.9826 0.9306 -0.9778 C 0 0 0 0 0 0 6.2230 1.3151 -0.4393 C 0 0 0 0 0 0 6.3156 2.4827 0.3396 C 0 0 0 0 0 0 5.1737 3.2688 0.5909 C 0 0 0 0 0 0 5.3333 4.3801 1.3739 O 0 0 0 0 0 0 1.2739 -1.3254 2.9959 C 0 0 0 0 0 0 0.2127 -4.6602 2.9893 H 0 0 0 0 0 0 1.5318 -3.9430 3.9047 H 0 0 0 0 0 0 -0.1301 -3.4564 4.2286 H 0 0 0 0 0 0 -1.3677 -2.0003 2.4289 H 0 0 0 0 0 0 -1.0665 -3.2665 1.2672 H 0 0 0 0 0 0 -1.5443 -0.9749 0.2743 H 0 0 0 0 0 0 -0.0889 -1.7348 -0.3096 H 0 0 0 0 0 0 2.8743 4.7929 0.1135 H 0 0 0 0 0 0 2.8977 1.4185 -1.1715 H 0 0 0 0 0 0 4.9071 0.0368 -1.5807 H 0 0 0 0 0 0 7.1041 0.7174 -0.6233 H 0 0 0 0 0 0 7.2698 2.7756 0.7535 H 0 0 0 0 0 0 4.5344 4.7366 1.7314 H 0 0 0 0 0 0 0.7739 -1.1084 3.9407 H 0 0 0 0 0 0 2.3295 -1.4628 3.2340 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 11 12 3 0 0 0 13 14 2 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 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03912122 > 2_S_22_4_1_3 > 43.7155 > 7.87049e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03912122-2200 $$$$ ZINC03912123 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.7505 -0.0099 -1.5965 C 0 0 0 0 0 0 7.7607 1.1614 -1.6742 C 0 0 2 0 0 0 7.6216 1.4130 -2.7271 H 0 0 0 0 0 0 8.3168 2.4237 -0.9791 C 0 0 0 0 0 0 7.3720 3.6371 -1.0999 C 0 0 0 0 0 0 5.9297 3.2764 -0.8421 C 0 0 0 0 0 0 5.5136 1.9700 -0.8599 C 0 0 0 0 0 0 3.8031 1.8269 -0.5816 S 0 0 0 0 0 0 3.6354 3.5611 -0.3910 C 0 0 0 0 0 0 4.8476 4.1852 -0.5873 C 0 0 0 0 0 0 5.1028 5.5885 -0.5481 C 0 0 0 0 0 0 5.3433 6.7209 -0.5079 N 0 0 0 0 0 0 2.4021 4.1199 -0.1450 N 0 0 0 0 0 0 1.7216 3.8410 0.9006 C 0 0 0 0 0 0 2.1038 3.0689 2.1195 C 0 0 0 0 0 0 3.4046 3.1732 2.6691 C 0 0 0 0 0 0 3.7662 2.4558 3.8247 C 0 0 0 0 0 0 2.8233 1.6286 4.4588 C 0 0 0 0 0 0 1.5201 1.5272 3.9394 C 0 0 0 0 0 0 1.1553 2.2448 2.7809 C 0 0 0 0 0 0 -0.1248 2.1197 2.3155 O 0 0 0 0 0 0 6.3789 0.7776 -1.1033 C 0 0 0 0 0 0 8.3649 -0.8846 -2.1212 H 0 0 0 0 0 0 9.7058 0.2509 -2.0531 H 0 0 0 0 0 0 8.9444 -0.3005 -0.5634 H 0 0 0 0 0 0 8.4638 2.1998 0.0785 H 0 0 0 0 0 0 9.2993 2.6838 -1.3748 H 0 0 0 0 0 0 7.7081 4.4182 -0.4168 H 0 0 0 0 0 0 7.4606 4.0559 -2.1031 H 0 0 0 0 0 0 0.6978 4.2228 0.9340 H 0 0 0 0 0 0 4.1382 3.8156 2.2055 H 0 0 0 0 0 0 4.7663 2.5449 4.2248 H 0 0 0 0 0 0 3.0975 1.0772 5.3466 H 0 0 0 0 0 0 0.8049 0.8935 4.4427 H 0 0 0 0 0 0 -0.6563 1.5161 2.8115 H 0 0 0 0 0 0 6.5056 0.2491 -0.1576 H 0 0 0 0 0 0 5.8764 0.0818 -1.7765 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 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 11 12 3 0 0 0 13 14 2 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 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03912123 > 2_R_22_4_1_3 > 42.3132 > 9.43594e-05 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03912123-2201 $$$$ ZINC03912352 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.8536 2.3621 10.7845 C 0 0 0 0 0 0 -6.0036 1.9961 10.0595 C 0 0 0 0 0 0 -5.9227 1.7818 8.6691 C 0 0 0 0 0 0 -4.6925 1.9313 7.9914 C 0 0 0 0 0 0 -3.5421 2.2993 8.7280 C 0 0 0 0 0 0 -3.6229 2.5136 10.1182 C 0 0 0 0 0 0 -4.6391 1.7008 6.5390 C 0 0 0 0 0 0 -3.5513 1.8203 5.8650 N 0 0 0 0 0 0 -3.6235 1.5828 4.5317 N 0 0 0 0 0 0 -2.6001 1.6612 3.6724 C 0 0 0 0 0 0 -1.4472 1.9638 3.9874 O 0 0 0 0 0 0 -3.0074 1.3355 2.2572 C 0 0 0 0 0 0 -2.0765 1.3113 1.1687 C 0 0 0 0 0 0 -2.8407 1.0024 0.0859 C 0 0 0 0 0 0 -4.1318 0.8357 0.5247 N 0 0 0 0 0 0 -4.9247 0.5934 -0.0552 H 0 0 0 0 0 0 -4.2474 1.0397 1.8539 N 0 0 0 0 0 0 -2.3628 0.8508 -1.3171 C 0 0 0 0 0 0 -0.9292 1.4077 -1.4664 C 0 0 0 0 0 0 -0.0220 1.0669 -0.2577 C 0 0 0 0 0 0 -0.5909 1.5625 1.0941 C 0 0 0 0 0 0 -4.9148 2.5266 11.8509 H 0 0 0 0 0 0 -6.9486 1.8796 10.5703 H 0 0 0 0 0 0 -6.8141 1.5013 8.1266 H 0 0 0 0 0 0 -2.5896 2.4196 8.2302 H 0 0 0 0 0 0 -2.7383 2.7944 10.6714 H 0 0 0 0 0 0 -5.5664 1.4196 6.0365 H 0 0 0 0 0 0 -4.5171 1.3266 4.1343 H 0 0 0 0 0 0 -3.0381 1.3522 -2.0108 H 0 0 0 0 0 0 -2.3693 -0.2078 -1.5785 H 0 0 0 0 0 0 -0.9855 2.4943 -1.5436 H 0 0 0 0 0 0 -0.4836 1.0585 -2.3982 H 0 0 0 0 0 0 0.0871 -0.0175 -0.2113 H 0 0 0 0 0 0 0.9827 1.4646 -0.4052 H 0 0 0 0 0 0 -0.0587 1.0740 1.9112 H 0 0 0 0 0 0 -0.3881 2.6285 1.2021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03912352 > 44.5836 > 8.65932e-05 > 1 > ZINC03912352-2202 $$$$ ZINC03912414 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1878 -3.7770 -0.8009 C 0 0 0 0 0 0 -0.2751 -2.6908 -0.7645 O 0 0 0 0 0 0 0.9969 -2.9154 -0.2784 C 0 0 0 0 0 0 1.4396 -4.1701 0.2089 C 0 0 0 0 0 0 2.7459 -4.3206 0.7078 C 0 0 0 0 0 0 3.6241 -3.2232 0.7233 C 0 0 0 0 0 0 3.2107 -1.9670 0.2259 C 0 0 0 0 0 0 1.8916 -1.8180 -0.2689 C 0 0 0 0 0 0 1.4649 -0.5979 -0.7325 O 0 0 0 0 0 0 1.5132 -0.4895 -2.1474 C 0 0 0 0 0 0 4.1218 -0.8026 0.2535 C 0 0 0 0 0 0 5.3810 -0.7911 -0.0469 N 0 0 0 0 0 0 6.0074 -1.8546 -0.6432 N 0 0 0 0 0 0 7.2254 -2.4007 -0.2114 C 0 0 0 0 0 0 7.9637 -2.1782 0.9625 C 0 0 0 0 0 0 9.1710 -2.9016 1.1135 C 0 0 0 0 0 0 9.6055 -3.8098 0.1116 C 0 0 0 0 0 0 8.8437 -4.0135 -1.0639 C 0 0 0 0 0 0 7.6517 -3.2815 -1.1822 C 0 0 0 0 0 0 6.6984 -3.2395 -2.1955 N 0 0 0 0 0 0 6.7535 -3.7456 -3.0626 H 0 0 0 0 0 0 5.7393 -2.3542 -1.8844 C 0 0 0 0 0 0 4.8021 -2.0587 -2.6216 O 0 0 0 0 0 0 -1.3878 -4.1635 0.1993 H 0 0 0 0 0 0 -2.1354 -3.4351 -1.2168 H 0 0 0 0 0 0 -0.8217 -4.5845 -1.4363 H 0 0 0 0 0 0 0.7927 -5.0333 0.2179 H 0 0 0 0 0 0 3.0731 -5.2785 1.0853 H 0 0 0 0 0 0 4.6201 -3.3469 1.1234 H 0 0 0 0 0 0 2.5341 -0.5971 -2.5153 H 0 0 0 0 0 0 0.8890 -1.2396 -2.6343 H 0 0 0 0 0 0 1.1518 0.4928 -2.4503 H 0 0 0 0 0 0 3.6771 0.1433 0.5636 H 0 0 0 0 0 0 7.6199 -1.4824 1.7140 H 0 0 0 0 0 0 9.7692 -2.7584 2.0020 H 0 0 0 0 0 0 10.5316 -4.3500 0.2469 H 0 0 0 0 0 0 9.1696 -4.6985 -1.8329 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 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03912414 > 51.8909 > 7.92745e-05 > 1 > ZINC03912414-2203 $$$$ ZINC03912567 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.8492 3.8942 -6.3250 C 0 0 0 0 0 0 2.8365 4.8606 -7.3598 C 0 0 0 0 0 0 1.9895 5.9875 -7.2806 C 0 0 0 0 0 0 1.1664 6.1056 -6.1481 C 0 0 0 0 0 0 1.1618 5.1596 -5.1258 C 0 0 0 0 0 0 2.0126 4.0343 -5.1937 C 0 0 0 0 0 0 0.1827 5.6204 -4.1276 C 0 0 0 0 0 0 -0.2068 5.0974 -3.0133 N 0 0 0 0 0 0 0.2854 3.8999 -2.6077 N 0 0 0 0 0 0 -0.0853 3.2705 -1.4846 C 0 0 0 0 0 0 -0.8230 3.7722 -0.6401 O 0 0 0 0 0 0 0.5607 1.9374 -1.2913 C 0 0 0 0 0 0 0.4840 0.8581 -2.3571 C 0 0 1 0 0 0 1.4053 0.2859 -2.4493 H 0 0 0 0 0 0 -0.2893 0.6853 -1.0583 C 0 0 2 0 0 0 0.1282 -0.0142 -0.3365 H 0 0 0 0 0 0 -1.8176 0.6684 -1.0759 C 0 0 0 0 0 0 -2.4076 0.3556 -2.4592 C 0 0 0 0 0 0 -1.7736 1.2222 -3.5521 C 0 0 0 0 0 0 -0.2709 0.9232 -3.6859 C 0 0 0 0 0 0 -0.3403 6.9026 -4.6719 C 0 0 0 0 0 0 -1.1793 7.6333 -4.1512 O 0 0 0 0 0 0 0.2622 7.1279 -5.8452 N 0 0 0 0 0 0 3.5098 3.0417 -6.4014 H 0 0 0 0 0 0 3.4841 4.7378 -8.2166 H 0 0 0 0 0 0 1.9800 6.7311 -8.0647 H 0 0 0 0 0 0 2.0511 3.2896 -4.4161 H 0 0 0 0 0 0 0.9099 3.4335 -3.2417 H 0 0 0 0 0 0 1.4656 1.9805 -0.6885 H 0 0 0 0 0 0 -2.1651 -0.0777 -0.3604 H 0 0 0 0 0 0 -2.2044 1.6191 -0.7096 H 0 0 0 0 0 0 -2.2550 -0.6985 -2.6945 H 0 0 0 0 0 0 -3.4869 0.5119 -2.4382 H 0 0 0 0 0 0 -2.2682 1.0330 -4.5056 H 0 0 0 0 0 0 -1.9485 2.2758 -3.3328 H 0 0 0 0 0 0 0.2069 1.6404 -4.3521 H 0 0 0 0 0 0 -0.1611 -0.0499 -4.1667 H 0 0 0 0 0 0 0.0907 7.9311 -6.4300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 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 2 0 0 0 7 21 1 0 0 0 8 9 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 15 1 0 0 0 12 13 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 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 M END > ZINC03912567 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > 70.9138 > 8.83936e-05 > 1 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > ZINC03912567-2204 $$$$ ZINC03912587 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.6112 -0.2209 -0.2994 C 0 0 0 0 0 0 6.2449 -0.8703 -0.2298 C 0 0 0 0 0 0 5.7312 -1.3073 1.0052 C 0 0 0 0 0 0 4.4615 -1.9154 1.0747 C 0 0 0 0 0 0 3.6840 -2.0780 -0.0995 C 0 0 0 0 0 0 4.2222 -1.6711 -1.3503 C 0 0 0 0 0 0 5.4918 -1.0602 -1.4033 C 0 0 0 0 0 0 3.4675 -1.8907 -2.6514 C 0 0 0 0 0 0 2.4216 -2.6752 -0.0010 N 0 0 0 0 0 0 1.3358 -2.0185 -0.1612 C 0 0 0 0 0 0 1.1053 -0.5579 -0.3796 C 0 0 0 0 0 0 1.9167 0.4211 0.2439 C 0 0 0 0 0 0 1.6942 1.7958 0.0403 C 0 0 0 0 0 0 0.6393 2.2176 -0.7872 C 0 0 0 0 0 0 -0.1901 1.2623 -1.4013 C 0 0 0 0 0 0 0.0326 -0.1168 -1.2004 C 0 0 0 0 0 0 -0.8023 -1.0069 -1.8214 O 0 0 0 0 0 0 0.4096 3.5455 -0.9961 O 0 0 0 0 0 0 3.9387 -2.3855 2.4212 C 0 0 0 0 0 0 8.3778 -0.9781 -0.4648 H 0 0 0 0 0 0 7.6579 0.5005 -1.1155 H 0 0 0 0 0 0 7.8408 0.3048 0.6278 H 0 0 0 0 0 0 6.3173 -1.1796 1.9036 H 0 0 0 0 0 0 5.8959 -0.7444 -2.3540 H 0 0 0 0 0 0 2.6990 -1.1288 -2.7783 H 0 0 0 0 0 0 4.1375 -1.8442 -3.5097 H 0 0 0 0 0 0 2.9897 -2.8706 -2.6604 H 0 0 0 0 0 0 0.4122 -2.6030 -0.1501 H 0 0 0 0 0 0 2.7238 0.1247 0.8951 H 0 0 0 0 0 0 2.3397 2.5120 0.5273 H 0 0 0 0 0 0 -0.9995 1.6032 -2.0296 H 0 0 0 0 0 0 -1.4668 -0.5982 -2.3555 H 0 0 0 0 0 0 1.0239 4.1141 -0.5573 H 0 0 0 0 0 0 3.7049 -3.4497 2.3807 H 0 0 0 0 0 0 4.6694 -2.2303 3.2146 H 0 0 0 0 0 0 3.0294 -1.8451 2.6837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03912587 > 15.5519 > 9.25718e-05 > 1 > ZINC03912587-2205 $$$$ ZINC03912645 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.4773 10.5590 0.2256 C 0 0 0 0 0 0 2.2149 9.7215 0.1868 C 0 0 0 0 0 0 1.2944 9.7198 1.3021 C 0 0 0 0 0 0 0.2071 8.9277 1.2820 C 0 0 0 0 0 0 -0.0422 8.0704 0.1751 N 0 0 0 0 0 0 0.7165 8.1414 -0.9718 C 0 0 0 0 0 0 0.4178 7.5370 -2.0033 O 0 0 0 0 0 0 1.9176 8.9732 -0.8947 C 0 0 0 0 0 0 -1.1751 7.2804 0.2408 N 0 0 0 0 0 0 -1.1470 5.9888 0.1368 C 0 0 0 0 0 0 0.0621 5.1284 0.0801 C 0 0 0 0 0 0 0.2876 4.2583 -1.0281 C 0 0 0 0 0 0 -0.5834 4.2140 -2.1487 C 0 0 0 0 0 0 -0.3335 3.3447 -3.2275 C 0 0 0 0 0 0 0.7921 2.5035 -3.2099 C 0 0 0 0 0 0 1.6720 2.5377 -2.1139 C 0 0 0 0 0 0 1.4277 3.4083 -1.0314 C 0 0 0 0 0 0 2.3315 3.4247 0.0470 C 0 0 0 0 0 0 2.1110 4.2808 1.1367 C 0 0 0 0 0 0 0.9876 5.1244 1.1599 C 0 0 0 0 0 0 0.8202 5.9173 2.2603 O 0 0 0 0 0 0 -0.8110 8.9326 2.4197 C 0 0 0 0 0 0 4.3317 9.9855 -0.1358 H 0 0 0 0 0 0 3.3651 11.4423 -0.4039 H 0 0 0 0 0 0 3.7003 10.8892 1.2407 H 0 0 0 0 0 0 1.4708 10.3753 2.1432 H 0 0 0 0 0 0 2.5855 8.9692 -1.7428 H 0 0 0 0 0 0 -2.1053 5.4721 0.0839 H 0 0 0 0 0 0 -1.4485 4.8567 -2.2156 H 0 0 0 0 0 0 -1.0048 3.3309 -4.0741 H 0 0 0 0 0 0 0.9850 1.8389 -4.0396 H 0 0 0 0 0 0 2.5391 1.8932 -2.1113 H 0 0 0 0 0 0 3.1988 2.7808 0.0454 H 0 0 0 0 0 0 2.8055 4.2870 1.9643 H 0 0 0 0 0 0 0.1326 6.5568 2.1307 H 0 0 0 0 0 0 -0.7829 8.0017 2.9845 H 0 0 0 0 0 0 -0.6091 9.7464 3.1167 H 0 0 0 0 0 0 -1.8235 9.0814 2.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 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 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 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 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 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 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 END > ZINC03912645 > 52.8432 > 4.74518e-05 > 1 > ZINC03912645-2206 $$$$ ZINC03912819 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5083 7.0867 -0.4068 C 0 0 0 0 0 0 -1.6967 5.8364 -0.2912 C 0 0 0 0 0 0 -0.3665 5.6261 -0.5228 C 0 0 0 0 0 0 -0.1053 4.2526 -0.2600 C 0 0 0 0 0 0 -1.2723 3.6378 0.1031 C 0 0 0 0 0 0 -2.2575 4.6211 0.0923 N 0 0 0 0 0 0 -3.6194 4.4147 0.4055 C 0 0 0 0 0 0 -4.4617 3.8035 -0.5463 C 0 0 0 0 0 0 -5.8223 3.5882 -0.2506 C 0 0 0 0 0 0 -6.3419 3.9846 0.9977 C 0 0 0 0 0 0 -5.5008 4.5964 1.9488 C 0 0 0 0 0 0 -4.1402 4.8132 1.6567 C 0 0 0 0 0 0 -3.3452 5.4035 2.5817 F 0 0 0 0 0 0 -1.5767 2.2190 0.4802 C 0 0 0 0 0 0 1.2037 3.5811 -0.3908 C 0 0 0 0 0 0 2.3376 4.0628 -0.0119 N 0 0 0 0 0 0 2.3631 5.2345 0.6693 N 0 0 0 0 0 0 3.4804 5.8466 1.0838 C 0 0 0 0 0 0 4.6138 5.4183 0.8773 O 0 0 0 0 0 0 3.2906 7.1485 1.8487 C 0 0 0 0 0 0 -3.3611 6.9406 -1.0702 H 0 0 0 0 0 0 -2.8841 7.3976 0.5684 H 0 0 0 0 0 0 -1.9100 7.9042 -0.8094 H 0 0 0 0 0 0 0.3374 6.3753 -0.8573 H 0 0 0 0 0 0 -4.0590 3.5029 -1.5027 H 0 0 0 0 0 0 -6.4665 3.1199 -0.9814 H 0 0 0 0 0 0 -7.3853 3.8205 1.2266 H 0 0 0 0 0 0 -5.8948 4.9020 2.9067 H 0 0 0 0 0 0 -2.1460 2.1750 1.4091 H 0 0 0 0 0 0 -2.1598 1.7275 -0.2986 H 0 0 0 0 0 0 -0.6658 1.6400 0.6308 H 0 0 0 0 0 0 1.2034 2.5875 -0.8397 H 0 0 0 0 0 0 1.4543 5.6295 0.8670 H 0 0 0 0 0 0 2.7031 6.9787 2.7506 H 0 0 0 0 0 0 4.2571 7.5586 2.1429 H 0 0 0 0 0 0 2.7817 7.8851 1.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03912819 > 15.7178 > 0.000153803 > 1 > ZINC03912819-2207 $$$$ ZINC03915640 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.1289 -1.7056 0.1111 C 0 0 0 0 0 0 1.4501 -0.3768 0.0344 C 0 0 0 0 0 0 0.1212 -0.0465 -0.0780 C 0 0 0 0 0 0 0.0095 1.3839 -0.0445 C 0 0 0 0 0 0 -1.0553 2.3134 -0.1051 C 0 0 0 0 0 0 -0.8140 3.7023 -0.0515 C 0 0 0 0 0 0 0.5020 4.1913 0.0627 C 0 0 0 0 0 0 1.5813 3.2898 0.1238 C 0 0 0 0 0 0 1.3303 1.9071 0.0705 C 0 0 0 0 0 0 2.1681 0.8075 0.1116 N 0 0 0 0 0 0 3.1715 0.8432 0.2008 H 0 0 0 0 0 0 -1.0269 -0.9565 -0.1960 C 0 0 0 0 0 0 -1.1570 -1.9773 -1.0674 C 0 0 0 0 0 0 -2.3083 -2.8749 -1.1107 C 0 0 0 0 0 0 -3.2572 -2.7982 -0.3320 O 0 0 0 0 0 0 -2.2358 -3.8314 -2.1132 N 0 0 0 0 0 0 -1.1878 -3.7411 -2.8170 C 0 0 0 0 0 0 -0.0853 -2.4440 -2.3611 S 0 0 0 0 0 0 -0.8697 -4.8713 -4.1807 S 0 0 0 0 0 0 -2.3291 -5.9499 -4.1620 C 0 0 0 0 0 0 2.5665 -1.9749 -0.8502 H 0 0 0 0 0 0 2.9251 -1.6975 0.8555 H 0 0 0 0 0 0 1.4259 -2.4896 0.3937 H 0 0 0 0 0 0 -2.0660 1.9460 -0.1968 H 0 0 0 0 0 0 -1.6429 4.3950 -0.0998 H 0 0 0 0 0 0 0.6813 5.2568 0.1029 H 0 0 0 0 0 0 2.5910 3.6601 0.2116 H 0 0 0 0 0 0 -1.8087 -0.7968 0.5334 H 0 0 0 0 0 0 -2.2595 -6.6931 -4.9556 H 0 0 0 0 0 0 -2.4072 -6.4690 -3.2065 H 0 0 0 0 0 0 -3.2368 -5.3651 -4.3132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03915640 > 8.41025 > 8.59458e-05 > 1 > ZINC03915640-2208 $$$$ ZINC03917600 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.7192 -0.3215 -1.8177 C 0 0 0 0 0 0 -0.1612 0.7133 -1.2959 N 0 0 0 0 0 0 -0.3460 1.8618 -2.1666 C 0 0 0 0 0 0 -0.3506 0.8621 0.0692 C 0 0 0 0 0 0 0.5127 1.2323 0.9537 N 0 0 0 0 0 0 1.8111 1.5811 0.5553 C 0 0 0 0 0 0 2.7951 0.5680 0.5668 C 0 0 0 0 0 0 4.1136 0.8355 0.1596 C 0 0 0 0 0 0 4.4659 2.1326 -0.2487 C 0 0 0 0 0 0 3.5036 3.1589 -0.2329 C 0 0 0 0 0 0 2.1722 2.9100 0.1772 C 0 0 0 0 0 0 1.2927 3.9454 0.2272 N 0 0 0 0 0 0 1.3211 5.0581 -0.7272 C 0 0 0 0 0 0 -0.0837 5.5002 -1.1771 C 0 0 0 0 0 0 -1.1171 6.0272 0.2167 S 0 0 0 0 0 0 -0.9035 4.5445 1.2390 C 0 0 0 0 0 0 0.5847 4.2536 1.4730 C 0 0 0 0 0 0 -1.6235 0.5554 0.4610 N 0 0 0 0 0 0 0.3023 -0.7566 -2.7257 H 0 0 0 0 0 0 1.7001 0.0937 -2.0518 H 0 0 0 0 0 0 0.8557 -1.1241 -1.0913 H 0 0 0 0 0 0 -1.1910 2.4644 -1.8315 H 0 0 0 0 0 0 0.5455 2.4889 -2.1598 H 0 0 0 0 0 0 -0.5404 1.5478 -3.1919 H 0 0 0 0 0 0 2.5282 -0.4294 0.8833 H 0 0 0 0 0 0 4.8524 0.0476 0.1673 H 0 0 0 0 0 0 5.4792 2.3478 -0.5542 H 0 0 0 0 0 0 3.8126 4.1545 -0.5112 H 0 0 0 0 0 0 1.8480 5.9004 -0.2766 H 0 0 0 0 0 0 1.8886 4.7734 -1.6139 H 0 0 0 0 0 0 -0.5877 4.6873 -1.6962 H 0 0 0 0 0 0 -0.0077 6.3255 -1.8852 H 0 0 0 0 0 0 -1.3829 3.6935 0.7545 H 0 0 0 0 0 0 -1.4107 4.6982 2.1913 H 0 0 0 0 0 0 0.6901 3.4424 2.1937 H 0 0 0 0 0 0 1.0565 5.1183 1.9410 H 0 0 0 0 0 0 -1.9025 0.5981 1.4280 H 0 0 0 0 0 0 -2.3426 0.2405 -0.1680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 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 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 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC03917600 > -20.7665 > 8.13053e-05 > 1 > ZINC03917600-2209 $$$$ ZINC03917924 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.9357 -4.8215 -1.5276 C 0 0 0 0 0 0 3.6618 -4.8060 -0.0061 C 0 0 2 0 0 0 4.4690 -4.2420 0.4626 H 0 0 0 0 0 0 3.6511 -6.2177 0.6561 C 0 0 0 0 0 0 2.5088 -7.1000 0.1075 C 0 0 0 0 0 0 4.9938 -6.9371 0.4206 C 0 0 0 0 0 0 3.4698 -6.0647 2.1814 C 0 0 0 0 0 0 2.4087 -4.1127 0.2780 N 0 0 0 0 0 0 2.1008 -2.7659 0.0835 C 0 0 0 0 0 0 0.9163 -2.2716 -0.0934 N 0 0 0 0 0 0 -0.1103 -3.1135 -0.1045 C 0 0 0 0 0 0 -0.9476 -3.9101 -0.0983 N 0 0 0 0 0 0 3.2166 -1.9425 0.1120 N 0 0 0 0 0 0 3.4090 -0.6126 -0.0039 C 0 0 0 0 0 0 4.3747 0.0139 0.8139 C 0 0 0 0 0 0 4.6129 1.3977 0.6997 C 0 0 0 0 0 0 3.8924 2.1639 -0.2347 C 0 0 0 0 0 0 2.9330 1.5465 -1.0571 C 0 0 0 0 0 0 2.6936 0.1632 -0.9452 C 0 0 0 0 0 0 4.1254 3.4922 -0.3432 F 0 0 0 0 0 0 4.8954 -5.2774 -1.7678 H 0 0 0 0 0 0 3.1635 -5.3593 -2.0778 H 0 0 0 0 0 0 3.9687 -3.8112 -1.9365 H 0 0 0 0 0 0 2.6108 -7.2838 -0.9619 H 0 0 0 0 0 0 2.5016 -8.0763 0.5936 H 0 0 0 0 0 0 1.5248 -6.6603 0.2723 H 0 0 0 0 0 0 5.8382 -6.3224 0.7341 H 0 0 0 0 0 0 5.0466 -7.8707 0.9823 H 0 0 0 0 0 0 5.1432 -7.1989 -0.6267 H 0 0 0 0 0 0 2.5074 -5.6234 2.4426 H 0 0 0 0 0 0 3.5192 -7.0297 2.6874 H 0 0 0 0 0 0 4.2459 -5.4325 2.6140 H 0 0 0 0 0 0 1.6338 -4.7581 0.3922 H 0 0 0 0 0 0 4.0531 -2.3931 0.4374 H 0 0 0 0 0 0 4.9355 -0.5520 1.5434 H 0 0 0 0 0 0 5.3466 1.8785 1.3293 H 0 0 0 0 0 0 2.3798 2.1363 -1.7726 H 0 0 0 0 0 0 1.9517 -0.2953 -1.5839 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 34 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 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03917924 > 2_R_8_4_1_3 > -22.5878 > 7.21535e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03917924-2210 $$$$ ZINC03922122 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.1634 -1.2890 0.1525 C 0 0 0 0 0 0 -2.2127 -0.1428 -0.8701 C 0 0 0 0 0 0 -2.2781 1.2142 -0.1918 C 0 0 0 0 0 0 -1.2470 1.8239 0.2872 N 0 0 0 0 0 0 -0.0191 1.2606 0.1650 N 0 0 0 0 0 0 1.1177 1.7617 0.6652 C 0 0 0 0 0 0 1.1793 2.8110 1.3037 O 0 0 0 0 0 0 2.3908 0.9336 0.3825 C 0 0 0 0 0 0 3.6093 1.8423 0.1437 C 0 0 0 0 0 0 2.6506 -0.0410 1.5410 C 0 0 0 0 0 0 2.2122 0.1603 -0.7957 O 0 0 0 0 0 0 -3.5937 1.8427 0.0107 C 0 0 0 0 0 0 -4.0641 2.0131 1.3327 C 0 0 0 0 0 0 -5.3209 2.5987 1.5789 C 0 0 0 0 0 0 -6.1197 3.0235 0.5015 C 0 0 0 0 0 0 -5.6564 2.8669 -0.8186 C 0 0 0 0 0 0 -4.3988 2.2827 -1.0719 C 0 0 0 0 0 0 -3.8795 2.1464 -2.7181 Cl 0 0 0 0 0 0 -1.2942 -1.2120 0.8068 H 0 0 0 0 0 0 -3.0537 -1.2944 0.7827 H 0 0 0 0 0 0 -2.1114 -2.2545 -0.3511 H 0 0 0 0 0 0 -3.0611 -0.2751 -1.5414 H 0 0 0 0 0 0 -1.3339 -0.2065 -1.5122 H 0 0 0 0 0 0 0.0433 0.3799 -0.3271 H 0 0 0 0 0 0 3.8492 2.4177 1.0393 H 0 0 0 0 0 0 4.4955 1.2631 -0.1173 H 0 0 0 0 0 0 3.4280 2.5590 -0.6582 H 0 0 0 0 0 0 1.8058 -0.7135 1.6950 H 0 0 0 0 0 0 3.5310 -0.6557 1.3529 H 0 0 0 0 0 0 2.8162 0.4965 2.4759 H 0 0 0 0 0 0 2.1860 0.7618 -1.5269 H 0 0 0 0 0 0 -3.4527 1.6943 2.1654 H 0 0 0 0 0 0 -5.6684 2.7247 2.5946 H 0 0 0 0 0 0 -7.0834 3.4762 0.6868 H 0 0 0 0 0 0 -6.2653 3.2026 -1.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 M END > ZINC03922122 > 15.1369 > 9.82756e-05 > 1 > ZINC03922122-2211 $$$$ ZINC03927944 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 0.0135 -0.7197 -2.6005 C 0 0 0 0 0 0 -0.0056 0.8353 -2.5436 C 0 0 2 0 0 0 1.4331 1.3832 -2.5952 C 0 0 0 0 0 0 2.2185 1.0518 -1.3018 C 0 0 0 0 0 0 1.4782 1.4969 -0.0079 C 0 0 2 0 0 0 1.4310 2.5865 -0.0416 H 0 0 0 0 0 0 2.2211 1.1914 1.3015 C 0 0 0 0 0 0 3.6354 1.2188 1.3424 C 0 0 0 0 0 0 4.3261 0.9609 2.5379 C 0 0 0 0 0 0 3.6021 0.6814 3.7053 C 0 0 0 0 0 0 2.1792 0.6567 3.7193 C 0 0 0 0 0 0 1.5018 0.9246 2.5016 C 0 0 0 0 0 0 -0.0212 0.8961 2.5297 C 0 0 0 0 0 0 -0.6882 1.4738 1.2770 C 0 0 0 0 0 0 0.0173 0.9730 0.0131 C 0 0 1 0 0 0 0.0290 -0.1153 0.0683 H 0 0 0 0 0 0 -0.6839 1.4074 -1.2877 C 0 0 2 0 0 0 -0.5991 2.4961 -1.3285 H 0 0 0 0 0 0 -2.1727 1.1072 -1.4903 C 0 0 0 0 0 0 -2.3709 1.2110 -3.0170 C 0 0 0 0 0 0 -0.9609 1.3948 -3.6174 C 0 0 2 0 0 0 -0.7717 2.4621 -3.7496 H 0 0 0 0 0 0 -0.8294 0.7658 -4.8751 O 0 0 0 0 0 0 1.7606 0.3439 5.0604 C 0 0 0 0 0 0 2.8962 0.1901 5.8116 C 0 0 0 0 0 0 3.9969 0.3939 4.9967 N 0 0 0 0 0 0 4.9511 0.3339 5.3218 H 0 0 0 0 0 0 0.5700 -1.1747 -1.7843 H 0 0 0 0 0 0 -0.9869 -1.1497 -2.5826 H 0 0 0 0 0 0 0.4829 -1.0639 -3.5225 H 0 0 0 0 0 0 1.4112 2.4656 -2.7270 H 0 0 0 0 0 0 1.9539 0.9862 -3.4675 H 0 0 0 0 0 0 3.1844 1.5471 -1.3821 H 0 0 0 0 0 0 2.4315 -0.0159 -1.2522 H 0 0 0 0 0 0 4.2192 1.4431 0.4648 H 0 0 0 0 0 0 5.4051 0.9807 2.5561 H 0 0 0 0 0 0 -0.3227 -0.1447 2.6531 H 0 0 0 0 0 0 -0.3787 1.4289 3.4115 H 0 0 0 0 0 0 -0.6422 2.5631 1.3088 H 0 0 0 0 0 0 -1.7450 1.2070 1.2751 H 0 0 0 0 0 0 -2.4128 0.1016 -1.1427 H 0 0 0 0 0 0 -2.8081 1.8056 -0.9449 H 0 0 0 0 0 0 -2.8418 0.2976 -3.3836 H 0 0 0 0 0 0 -3.0228 2.0432 -3.2846 H 0 0 0 0 0 0 -1.4242 1.1742 -5.4849 H 0 0 0 0 0 0 0.7398 0.2494 5.3999 H 0 0 0 0 0 0 3.0041 -0.0483 6.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 15 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03927944 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 21_S_23_2_20_22 > 34.9918 > 0.000103954 > 1 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 21_S_23_2_20_22 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 21_S_23_2_20_22 > ZINC03927944-2212 $$$$ 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 > ZINC03938273-2213 $$$$ ZINC03943315 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.6993 4.8009 -0.5823 C 0 0 0 0 0 0 -5.0931 4.8653 -0.7783 C 0 0 0 0 0 0 -5.9383 3.8369 -0.3009 C 0 0 0 0 0 0 -5.3564 2.7431 0.3799 C 0 0 0 0 0 0 -3.9632 2.6781 0.5760 C 0 0 0 0 0 0 -3.1244 3.7035 0.0899 C 0 0 0 0 0 0 -1.7917 3.6750 0.2741 N 0 0 0 0 0 0 -0.8644 2.7073 0.2892 C 0 0 0 0 0 0 0.5230 2.9864 0.4191 C 0 0 0 0 0 0 1.1052 1.7500 0.3811 C 0 0 0 0 0 0 0.0768 0.8437 0.2342 N 0 0 0 0 0 0 0.1893 -0.1585 0.1718 H 0 0 0 0 0 0 -1.1376 1.4218 0.1754 N 0 0 0 0 0 0 2.5382 1.3353 0.4691 C 0 0 0 0 0 0 3.1334 0.4249 -0.6159 C 0 0 0 0 0 0 3.9543 -0.2741 0.4717 C 0 0 0 0 0 0 2.9607 0.2764 1.4989 C 0 0 0 0 0 0 -7.3999 3.9053 -0.5078 N 0 3 0 0 0 0 -8.0915 2.9904 -0.0717 O 0 0 0 0 0 0 -7.8551 4.8762 -1.1047 O 0 5 0 0 0 0 -3.0784 5.5989 -0.9622 H 0 0 0 0 0 0 -5.5148 5.7113 -1.3011 H 0 0 0 0 0 0 -5.9790 1.9447 0.7564 H 0 0 0 0 0 0 -3.5430 1.8334 1.1028 H 0 0 0 0 0 0 -1.3682 4.5866 0.2391 H 0 0 0 0 0 0 1.0198 3.9382 0.5261 H 0 0 0 0 0 0 3.1681 2.2201 0.5827 H 0 0 0 0 0 0 2.3966 -0.2353 -1.0761 H 0 0 0 0 0 0 3.7242 0.9467 -1.3697 H 0 0 0 0 0 0 4.9550 0.1472 0.5830 H 0 0 0 0 0 0 3.9801 -1.3621 0.3974 H 0 0 0 0 0 0 3.4160 0.6818 2.4031 H 0 0 0 0 0 0 2.1668 -0.4329 1.7378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03943315 > -8.66853 > 7.64153e-05 > 1 > ZINC03943315-2214 $$$$ ZINC03943315 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.6240 4.7007 -0.7939 C 0 0 0 0 0 0 -4.9928 4.5800 -1.1057 C 0 0 0 0 0 0 -5.8181 3.6736 -0.3997 C 0 0 0 0 0 0 -5.2422 2.8908 0.6283 C 0 0 0 0 0 0 -3.8737 3.0093 0.9409 C 0 0 0 0 0 0 -3.0586 3.9101 0.2251 C 0 0 0 0 0 0 -1.7549 4.0383 0.5215 N 0 0 0 0 0 0 -0.7692 3.0592 0.4480 C 0 0 0 0 0 0 0.5829 3.1361 0.6064 C 0 0 0 0 0 0 1.0360 1.7990 0.4060 C 0 0 0 0 0 0 0.0395 0.9660 0.1376 N 0 0 0 0 0 0 -1.9796 1.3773 -0.0188 H 0 0 0 0 0 0 -1.0575 1.7454 0.1650 N 0 0 0 0 0 0 2.4474 1.2800 0.4647 C 0 0 0 0 0 0 3.0257 0.4831 -0.7129 C 0 0 0 0 0 0 3.7883 -0.3798 0.2992 C 0 0 0 0 0 0 2.7940 0.0885 1.3681 C 0 0 0 0 0 0 -7.2540 3.5495 -0.7271 N 0 3 0 0 0 0 -7.9248 2.7428 -0.0913 O 0 0 0 0 0 0 -7.7072 4.2586 -1.6199 O 0 5 0 0 0 0 -3.0139 5.3978 -1.3504 H 0 0 0 0 0 0 -5.4109 5.1894 -1.8939 H 0 0 0 0 0 0 -5.8543 2.1976 1.1871 H 0 0 0 0 0 0 -3.4569 2.4143 1.7417 H 0 0 0 0 0 0 -1.3984 4.9830 0.5205 H 0 0 0 0 0 0 1.1722 4.0100 0.8368 H 0 0 0 0 0 0 3.1247 2.1040 0.6965 H 0 0 0 0 0 0 2.2619 -0.0788 -1.2537 H 0 0 0 0 0 0 3.6519 1.0632 -1.3907 H 0 0 0 0 0 0 4.8039 -0.0241 0.4797 H 0 0 0 0 0 0 3.7643 -1.4507 0.0935 H 0 0 0 0 0 0 3.2381 0.3584 2.3263 H 0 0 0 0 0 0 1.9561 -0.5998 1.4936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03943315 > 1.94255 > 5.67877e-05 > 1 > ZINC03943315-2215 $$$$ ZINC03944815 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8570 3.6919 -0.1314 C 0 0 0 0 0 0 0.9644 2.5799 0.7258 C 0 0 0 0 0 0 -0.0688 1.6243 0.7733 C 0 0 0 0 0 0 -1.2153 1.7792 -0.0343 C 0 0 0 0 0 0 -1.3166 2.8910 -0.8975 C 0 0 0 0 0 0 -0.2826 3.8460 -0.9440 C 0 0 0 0 0 0 -2.3383 0.7567 0.0304 C 0 0 0 0 0 0 -2.9025 0.5227 1.4335 C 0 0 0 0 0 0 -3.4593 1.5248 2.1650 C 0 0 0 0 0 0 -4.0259 1.2731 3.4839 C 0 0 0 0 0 0 -3.9804 0.0083 3.9524 C 0 0 0 0 0 0 -3.4164 -1.0152 3.1899 N 0 0 0 0 0 0 -3.4054 -1.9453 3.5762 H 0 0 0 0 0 0 -2.8779 -0.8524 1.9676 C 0 0 0 0 0 0 -2.4079 -1.8255 1.3838 O 0 0 0 0 0 0 -4.5006 -0.4300 5.3126 C 0 0 0 0 0 0 -4.7253 0.7641 6.2529 C 0 0 0 0 0 0 -5.4449 1.9049 5.5226 C 0 0 0 0 0 0 -4.6294 2.4006 4.3139 C 0 0 0 0 0 0 -3.4632 2.7810 1.6905 O 0 0 0 0 0 0 1.6507 4.4241 -0.1683 H 0 0 0 0 0 0 1.8404 2.4585 1.3464 H 0 0 0 0 0 0 0.0221 0.7721 1.4321 H 0 0 0 0 0 0 -2.1837 3.0187 -1.5304 H 0 0 0 0 0 0 -0.3618 4.6967 -1.6055 H 0 0 0 0 0 0 -3.1623 1.0619 -0.6154 H 0 0 0 0 0 0 -1.9591 -0.1695 -0.4036 H 0 0 0 0 0 0 -5.4495 -0.9450 5.1561 H 0 0 0 0 0 0 -3.8204 -1.1489 5.7715 H 0 0 0 0 0 0 -5.2980 0.4502 7.1264 H 0 0 0 0 0 0 -3.7650 1.1236 6.6257 H 0 0 0 0 0 0 -6.4213 1.5557 5.1834 H 0 0 0 0 0 0 -5.6363 2.7333 6.2057 H 0 0 0 0 0 0 -3.8063 3.0272 4.6587 H 0 0 0 0 0 0 -5.2536 3.0301 3.6786 H 0 0 0 0 0 0 -2.8402 2.8131 0.9758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03944815 > 13.1305 > 8.70084e-05 > 1 > ZINC03944815-2216 $$$$ ZINC03944815 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.4001 3.9387 -0.4722 C 0 0 0 0 0 0 -0.5200 3.3936 -1.3885 C 0 0 0 0 0 0 -1.1773 2.1836 -1.0924 C 0 0 0 0 0 0 -0.9169 1.5158 0.1231 C 0 0 0 0 0 0 0.0082 2.0628 1.0366 C 0 0 0 0 0 0 0.6647 3.2727 0.7400 C 0 0 0 0 0 0 -1.6429 0.2226 0.4590 C 0 0 0 0 0 0 -2.4036 0.2641 1.7850 C 0 0 0 0 0 0 -3.3016 1.3098 2.0948 C 0 0 0 0 0 0 -4.0154 1.2695 3.3078 C 0 0 0 0 0 0 -3.7825 0.1833 4.1796 C 0 0 0 0 0 0 -2.9267 -0.8163 3.8929 N 0 0 0 0 0 0 -1.4901 -2.4006 3.2415 H 0 0 0 0 0 0 -2.2638 -0.7774 2.7285 C 0 0 0 0 0 0 -1.4330 -1.8241 2.4960 O 0 0 0 0 0 0 -4.5059 0.0538 5.5102 C 0 0 0 0 0 0 -5.1371 1.3696 5.9867 C 0 0 0 0 0 0 -5.9061 2.0559 4.8526 C 0 0 0 0 0 0 -4.9831 2.3913 3.6707 C 0 0 0 0 0 0 -3.4835 2.3627 1.2447 O 0 0 0 0 0 0 0.9044 4.8669 -0.6996 H 0 0 0 0 0 0 -0.7203 3.9041 -2.3197 H 0 0 0 0 0 0 -1.8812 1.7736 -1.8033 H 0 0 0 0 0 0 0.2085 1.5564 1.9708 H 0 0 0 0 0 0 1.3705 3.6900 1.4438 H 0 0 0 0 0 0 -2.3577 -0.0222 -0.3272 H 0 0 0 0 0 0 -0.9025 -0.5770 0.4495 H 0 0 0 0 0 0 -5.2813 -0.7032 5.3898 H 0 0 0 0 0 0 -3.8160 -0.3231 6.2662 H 0 0 0 0 0 0 -5.7889 1.1850 6.8407 H 0 0 0 0 0 0 -4.3493 2.0395 6.3335 H 0 0 0 0 0 0 -6.6990 1.3890 4.5107 H 0 0 0 0 0 0 -6.3994 2.9608 5.2093 H 0 0 0 0 0 0 -4.3858 3.2720 3.9093 H 0 0 0 0 0 0 -5.5849 2.6536 2.7994 H 0 0 0 0 0 0 -2.7391 2.4589 0.6650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03944815 > -51.2987 > 0.000165436 > 1 > ZINC03944815-2217 $$$$ ZINC03944975 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.5344 4.1928 -0.1158 C 0 0 0 0 0 0 8.3979 3.1699 -0.0729 C 0 0 0 0 0 0 7.1643 3.8734 -0.0560 O 0 0 0 0 0 0 5.9964 3.1441 -0.0270 C 0 0 0 0 0 0 5.9362 1.7308 0.0048 C 0 0 0 0 0 0 4.6911 1.0745 0.0307 C 0 0 0 0 0 0 3.4827 1.7976 0.0283 C 0 0 0 0 0 0 3.5438 3.2125 0.0035 C 0 0 0 0 0 0 4.7922 3.8718 -0.0287 C 0 0 0 0 0 0 2.3343 3.9403 0.0092 C 0 0 0 0 0 0 1.1096 3.2367 0.0079 C 0 0 0 0 0 0 -0.1258 3.9219 -0.0193 C 0 0 0 0 0 0 -1.3370 3.2059 -0.0140 C 0 0 0 0 0 0 -1.3190 1.7996 0.0169 C 0 0 0 0 0 0 -0.0843 1.1181 0.0402 C 0 0 0 0 0 0 1.1419 1.8189 0.0329 C 0 0 0 0 0 0 2.3078 1.1375 0.0499 N 0 0 0 0 0 0 -2.4751 1.1173 0.0229 N 0 0 0 0 0 0 2.3462 5.3148 0.0071 O 0 0 0 0 0 0 2.3733 5.8725 1.3122 C 0 0 0 0 0 0 10.5054 3.6979 -0.1303 H 0 0 0 0 0 0 9.4623 4.8176 -1.0062 H 0 0 0 0 0 0 9.5032 4.8467 0.7558 H 0 0 0 0 0 0 8.4956 2.5505 0.8201 H 0 0 0 0 0 0 8.4550 2.5213 -0.9485 H 0 0 0 0 0 0 6.8278 1.1238 0.0076 H 0 0 0 0 0 0 4.6576 -0.0046 0.0513 H 0 0 0 0 0 0 4.8368 4.9503 -0.0597 H 0 0 0 0 0 0 -0.1519 5.0010 -0.0488 H 0 0 0 0 0 0 -2.2728 3.7457 -0.0341 H 0 0 0 0 0 0 -0.0596 0.0390 0.0627 H 0 0 0 0 0 0 -2.4878 0.1093 -0.0448 H 0 0 0 0 0 0 -3.3640 1.5822 -0.0923 H 0 0 0 0 0 0 3.2646 5.5639 1.8602 H 0 0 0 0 0 0 2.3816 6.9602 1.2448 H 0 0 0 0 0 0 1.4948 5.5787 1.8885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03944975 > 6.49618 > 6.52781e-05 > 1 > ZINC03944975-2218 $$$$ ZINC03944975 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 9.5329 4.1981 -0.0967 C 0 0 0 0 0 0 8.4063 3.1642 -0.0678 C 0 0 0 0 0 0 7.1651 3.8567 -0.0446 O 0 0 0 0 0 0 6.0003 3.1260 -0.0254 C 0 0 0 0 0 0 5.9434 1.7106 -0.0109 C 0 0 0 0 0 0 4.7012 1.0469 0.0058 C 0 0 0 0 0 0 3.5050 1.7928 0.0115 C 0 0 0 0 0 0 3.5476 3.2085 0.0049 C 0 0 0 0 0 0 4.7988 3.8607 -0.0194 C 0 0 0 0 0 0 2.3370 3.9411 0.0164 C 0 0 0 0 0 0 1.1106 3.2339 0.0097 C 0 0 0 0 0 0 -0.1285 3.9115 -0.0088 C 0 0 0 0 0 0 -1.3354 3.1855 -0.0107 C 0 0 0 0 0 0 -1.3174 1.7772 0.0028 C 0 0 0 0 0 0 -0.0866 1.0902 0.0151 C 0 0 0 0 0 0 1.1247 1.8159 0.0161 C 0 0 0 0 0 0 -2.4719 1.0980 0.0026 N 0 0 0 0 0 0 2.3490 5.3128 0.0026 O 0 0 0 0 0 0 2.3793 5.9012 1.2959 C 0 0 0 0 0 0 10.5091 3.7131 -0.1154 H 0 0 0 0 0 0 9.4591 4.8336 -0.9796 H 0 0 0 0 0 0 9.4969 4.8420 0.7824 H 0 0 0 0 0 0 8.5098 2.5353 0.8178 H 0 0 0 0 0 0 8.4722 2.5269 -0.9511 H 0 0 0 0 0 0 6.8435 1.1129 -0.0151 H 0 0 0 0 0 0 4.6895 -0.0339 0.0121 H 0 0 0 0 0 0 4.8547 4.9407 -0.0376 H 0 0 0 0 0 0 -0.1671 4.9922 -0.0256 H 0 0 0 0 0 0 -2.2747 3.7231 -0.0245 H 0 0 0 0 0 0 -0.0823 0.0096 0.0219 H 0 0 0 0 0 0 -2.5292 0.0879 -0.0050 H 0 0 0 0 0 0 -3.3665 1.5736 -0.0195 H 0 0 0 0 0 0 3.2720 5.6074 1.8498 H 0 0 0 0 0 0 2.3884 6.9874 1.2022 H 0 0 0 0 0 0 1.5012 5.6245 1.8812 H 0 0 0 0 0 0 2.3091 1.1654 0.0207 N 0 3 0 0 0 0 2.2984 0.1456 0.0225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 36 2 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03944975 > 31.4754 > 0.000174946 > 1 > ZINC03944975-2219 $$$$ ZINC03949689 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8195 8.3314 -1.6979 C 0 0 0 0 0 0 -0.5957 7.5205 -2.1505 C 0 0 0 0 0 0 0.5100 7.4812 -1.0864 C 0 0 0 0 0 0 0.5071 6.5695 -0.0856 C 0 0 0 0 0 0 -0.4807 5.5004 0.1133 C 0 0 0 0 0 0 -0.6947 4.3558 -0.7204 C 0 0 0 0 0 0 -0.1340 3.8761 -1.9280 C 0 0 0 0 0 0 -0.5871 2.6789 -2.5175 C 0 0 0 0 0 0 -1.6111 1.9307 -1.9074 C 0 0 0 0 0 0 -2.1815 2.3766 -0.7008 C 0 0 0 0 0 0 -1.7267 3.5731 -0.1101 C 0 0 0 0 0 0 -2.0931 4.2274 1.0654 N 0 0 0 0 0 0 -1.3150 5.3726 1.1848 C 0 0 0 0 0 0 -1.5266 6.3851 2.5617 Cl 0 0 0 0 0 0 -3.1021 3.7950 2.0169 C 0 0 0 0 0 0 1.6274 8.4405 -1.1177 C 0 0 0 0 0 0 2.6394 8.3007 -0.4181 O 0 0 0 0 0 0 1.4047 9.4889 -2.0129 N 0 0 0 0 0 0 2.2479 10.4508 -2.1808 C 0 0 0 0 0 0 3.4580 10.6326 -1.5599 N 0 0 0 0 0 0 1.9433 11.4369 -3.0787 N 0 0 0 0 0 0 -2.2514 7.9188 -0.7855 H 0 0 0 0 0 0 -1.5488 9.3692 -1.5006 H 0 0 0 0 0 0 -2.5939 8.3290 -2.4648 H 0 0 0 0 0 0 -0.2137 7.9073 -3.0955 H 0 0 0 0 0 0 -0.9163 6.5086 -2.3862 H 0 0 0 0 0 0 1.2989 6.5856 0.6512 H 0 0 0 0 0 0 0.6522 4.4452 -2.4023 H 0 0 0 0 0 0 -0.1460 2.3334 -3.4426 H 0 0 0 0 0 0 -1.9549 1.0125 -2.3639 H 0 0 0 0 0 0 -2.9609 1.7970 -0.2313 H 0 0 0 0 0 0 -2.6340 3.5938 2.9809 H 0 0 0 0 0 0 -3.8495 4.5792 2.1410 H 0 0 0 0 0 0 -3.6008 2.8900 1.6729 H 0 0 0 0 0 0 3.7466 9.9315 -0.8803 H 0 0 0 0 0 0 4.1165 11.3806 -1.6863 H 0 0 0 0 0 0 1.0748 11.4087 -3.5902 H 0 0 0 0 0 0 2.5117 12.2375 -3.2937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 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 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03949689 > -25.3344 > 0.00010596 > 1 > ZINC03949689-2220 $$$$ ZINC03949691 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.5858 -3.6368 1.2715 C 0 0 0 0 0 0 0.6735 -2.9405 -0.0983 C 0 0 0 0 0 0 -0.5880 -2.1409 -0.4516 C 0 0 0 0 0 0 -0.7230 -0.8133 -0.1982 C 0 0 0 0 0 0 0.1909 0.1314 0.4779 C 0 0 0 0 0 0 1.2294 -0.1299 1.3304 C 0 0 0 0 0 0 1.8301 1.0659 1.7069 N 0 0 0 0 0 0 1.1800 2.1333 1.0804 C 0 0 0 0 0 0 0.1385 1.5507 0.2922 C 0 0 0 0 0 0 -0.6835 2.4184 -0.4659 C 0 0 0 0 0 0 -0.4895 3.8130 -0.4440 C 0 0 0 0 0 0 0.5372 4.3686 0.3406 C 0 0 0 0 0 0 1.3758 3.5360 1.1045 C 0 0 0 0 0 0 2.6237 4.2710 2.0481 Cl 0 0 0 0 0 0 2.9601 1.1498 2.6135 C 0 0 0 0 0 0 -1.7154 -2.8017 -1.1394 C 0 0 0 0 0 0 -2.6727 -2.1694 -1.6067 O 0 0 0 0 0 0 -1.5685 -4.1900 -1.1982 N 0 0 0 0 0 0 -2.4431 -4.9611 -1.7506 C 0 0 0 0 0 0 -3.6220 -4.6055 -2.3559 N 0 0 0 0 0 0 -2.2121 -6.3094 -1.7595 N 0 0 0 0 0 0 0.3466 -2.9349 2.0698 H 0 0 0 0 0 0 -0.1918 -4.4014 1.2687 H 0 0 0 0 0 0 1.5271 -4.1263 1.5213 H 0 0 0 0 0 0 0.8782 -3.6790 -0.8742 H 0 0 0 0 0 0 1.5416 -2.2868 -0.1399 H 0 0 0 0 0 0 -1.6437 -0.3378 -0.5074 H 0 0 0 0 0 0 1.5953 -1.0675 1.7196 H 0 0 0 0 0 0 -1.4732 1.9986 -1.0720 H 0 0 0 0 0 0 -1.1293 4.4581 -1.0301 H 0 0 0 0 0 0 0.6865 5.4388 0.3582 H 0 0 0 0 0 0 3.8055 1.6166 2.1070 H 0 0 0 0 0 0 2.6899 1.7461 3.4856 H 0 0 0 0 0 0 3.2592 0.1565 2.9488 H 0 0 0 0 0 0 -3.8533 -3.6145 -2.3858 H 0 0 0 0 0 0 -4.3044 -5.2021 -2.7890 H 0 0 0 0 0 0 -1.3747 -6.6856 -1.3425 H 0 0 0 0 0 0 -2.8140 -7.0099 -2.1565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 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 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 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 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03949691 > -17.2711 > 0.000116272 > 1 > ZINC03949691-2221 $$$$ 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 > ZINC03950321-2222 $$$$ ZINC03952329 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.1800 -1.9407 1.3863 C 0 0 0 0 0 0 0.6362 -0.4719 1.4643 C 0 0 0 0 0 0 0.5311 0.2866 0.1311 C 0 0 0 0 0 0 -0.4241 1.2202 -0.1058 C 0 0 0 0 0 0 -1.5249 1.6395 0.7811 C 0 0 0 0 0 0 -2.4111 0.6848 1.3260 C 0 0 0 0 0 0 -3.4683 1.0776 2.1699 C 0 0 0 0 0 0 -4.3437 0.1142 2.7126 C 0 0 0 0 0 0 -5.3988 0.5145 3.5557 C 0 0 0 0 0 0 -5.5819 1.8780 3.8576 C 0 0 0 0 0 0 -4.7106 2.8437 3.3164 C 0 0 0 0 0 0 -3.6529 2.4473 2.4720 C 0 0 0 0 0 0 -2.7792 3.4065 1.9238 C 0 0 0 0 0 0 -1.7192 3.0110 1.0800 C 0 0 0 0 0 0 -0.7916 4.0713 0.5110 C 0 0 0 0 0 0 1.5113 0.0539 -0.9456 C 0 0 0 0 0 0 1.4080 0.5763 -2.0640 O 0 0 0 0 0 0 2.5430 -0.8028 -0.5541 N 0 0 0 0 0 0 3.4968 -1.1541 -1.3483 C 0 0 0 0 0 0 3.6868 -0.7863 -2.6565 N 0 0 0 0 0 0 4.4634 -1.9983 -0.8744 N 0 0 0 0 0 0 0.2171 -2.4084 2.3701 H 0 0 0 0 0 0 -0.8385 -2.0324 1.0129 H 0 0 0 0 0 0 0.8236 -2.5208 0.7247 H 0 0 0 0 0 0 1.6633 -0.4224 1.8275 H 0 0 0 0 0 0 0.0568 0.0420 2.2296 H 0 0 0 0 0 0 -0.4263 1.7299 -1.0595 H 0 0 0 0 0 0 -2.2854 -0.3583 1.0847 H 0 0 0 0 0 0 -4.2091 -0.9332 2.4855 H 0 0 0 0 0 0 -6.0678 -0.2254 3.9706 H 0 0 0 0 0 0 -6.3915 2.1842 4.5041 H 0 0 0 0 0 0 -4.8583 3.8875 3.5515 H 0 0 0 0 0 0 -2.9234 4.4519 2.1534 H 0 0 0 0 0 0 -0.8948 4.1237 -0.5731 H 0 0 0 0 0 0 -1.0130 5.0578 0.9185 H 0 0 0 0 0 0 0.2468 3.8378 0.7483 H 0 0 0 0 0 0 3.0028 -0.1555 -3.0698 H 0 0 0 0 0 0 4.4279 -1.0570 -3.2783 H 0 0 0 0 0 0 4.4249 -2.3330 0.0760 H 0 0 0 0 0 0 5.2535 -2.3429 -1.3914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 14 2 0 0 0 5 6 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 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 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 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 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03952329 > -30.4678 > 5.71625e-05 > 1 > ZINC03952329-2223 $$$$ ZINC03952974 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.2942 2.6640 -2.3797 C 0 0 0 0 0 0 -3.3840 2.7377 -1.1555 C 0 0 0 0 0 0 -3.7669 3.4904 -0.0150 C 0 0 0 0 0 0 -2.9176 3.5088 1.1107 C 0 0 0 0 0 0 -1.6867 2.8223 1.1235 C 0 0 0 0 0 0 -1.2845 2.0919 -0.0248 C 0 0 0 0 0 0 -2.1376 2.0592 -1.1569 C 0 0 0 0 0 0 -1.6306 1.1785 -2.5635 Cl 0 0 0 0 0 0 0.0000 1.3697 -0.0578 C 0 0 0 0 0 0 1.1628 1.9962 -0.5552 C 0 0 0 0 0 0 2.3944 1.3132 -0.5770 C 0 0 0 0 0 0 2.4725 -0.0081 -0.0959 C 0 0 0 0 0 0 1.3200 -0.6411 0.4035 C 0 0 0 0 0 0 0.0906 0.0453 0.4214 C 0 0 0 0 0 0 3.6576 -0.6811 -0.1089 O 0 0 0 0 0 0 -0.8204 2.9000 2.3848 C 0 0 0 0 0 0 -0.3822 4.3435 2.6781 C 0 0 0 0 0 0 -1.5289 2.2658 3.5919 C 0 0 0 0 0 0 -5.0800 4.2714 0.0370 C 0 0 1 0 0 0 -5.3776 4.5634 -0.9700 H 0 0 0 0 0 0 -6.2015 3.4472 0.6785 C 0 0 0 0 0 0 -4.9673 5.4838 0.7498 O 0 0 0 0 0 0 -4.1418 3.5389 -3.0122 H 0 0 0 0 0 0 -4.1180 1.7766 -2.9853 H 0 0 0 0 0 0 -5.3451 2.6176 -2.0987 H 0 0 0 0 0 0 -3.2093 4.0630 1.9889 H 0 0 0 0 0 0 1.1058 3.0096 -0.9249 H 0 0 0 0 0 0 3.2689 1.8138 -0.9647 H 0 0 0 0 0 0 1.3780 -1.6551 0.7715 H 0 0 0 0 0 0 -0.7905 -0.4473 0.8053 H 0 0 0 0 0 0 4.3672 -0.1921 -0.4950 H 0 0 0 0 0 0 0.0976 2.3320 2.2426 H 0 0 0 0 0 0 -1.2303 4.9960 2.8847 H 0 0 0 0 0 0 0.2815 4.3833 3.5421 H 0 0 0 0 0 0 0.1599 4.7630 1.8298 H 0 0 0 0 0 0 -1.7888 1.2269 3.3860 H 0 0 0 0 0 0 -0.8850 2.2731 4.4717 H 0 0 0 0 0 0 -2.4467 2.7930 3.8516 H 0 0 0 0 0 0 -5.9618 3.1739 1.7063 H 0 0 0 0 0 0 -7.1406 4.0015 0.6880 H 0 0 0 0 0 0 -6.3723 2.5230 0.1260 H 0 0 0 0 0 0 -4.6865 5.2889 1.6290 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 19 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03952974 > 19_R_22_3_21_20 > 3.55394 > 5.05875e-05 > 1 > 19_R_22_3_21_20 > 19_R_22_3_21_20 > ZINC03952974-2224 $$$$ ZINC03955270 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.3468 1.1456 0.9922 C 0 0 0 0 0 0 -0.1306 -0.2133 0.6860 C 0 0 0 0 0 0 1.1392 -0.7325 0.9838 C 0 0 0 0 0 0 2.1054 0.0834 1.5506 C 0 0 0 0 0 0 1.9215 1.3807 1.8507 N 0 0 0 0 0 0 0.7024 1.8953 1.5694 C 0 0 0 0 0 0 3.2460 -0.6939 1.7307 N 0 0 0 0 0 0 3.0825 -1.9575 1.3186 C 0 0 0 0 0 0 3.9640 -2.8131 1.3862 O 0 0 0 0 0 0 1.7105 -2.0644 0.8092 C 0 0 0 0 0 0 1.0905 -3.1496 0.2877 C 0 0 0 0 0 0 1.4783 -4.5092 0.0414 C 0 0 0 0 0 0 0.7845 -5.5605 -0.4989 C 0 0 0 0 0 0 1.6397 -6.7033 -0.5223 C 0 0 0 0 0 0 2.8335 -6.3224 0.0106 C 0 0 0 0 0 0 2.7325 -4.9919 0.3452 N 0 0 0 0 0 0 3.4653 -4.4161 0.7620 H 0 0 0 0 0 0 4.0478 -7.1666 0.1858 C 0 0 0 0 0 0 3.7056 -8.6568 -0.0389 C 0 0 0 0 0 0 2.7012 -8.8796 -1.1986 C 0 0 0 0 0 0 1.3754 -8.1024 -1.0123 C 0 0 0 0 0 0 -1.3004 1.6104 0.7896 H 0 0 0 0 0 0 -0.9058 -0.8217 0.2442 H 0 0 0 0 0 0 0.5574 2.9378 1.8116 H 0 0 0 0 0 0 4.0925 -0.3262 2.1297 H 0 0 0 0 0 0 0.0706 -2.9776 -0.0202 H 0 0 0 0 0 0 -0.2373 -5.5157 -0.8460 H 0 0 0 0 0 0 4.4805 -7.0195 1.1760 H 0 0 0 0 0 0 4.8017 -6.8532 -0.5371 H 0 0 0 0 0 0 3.2524 -9.0470 0.8732 H 0 0 0 0 0 0 4.6179 -9.2325 -0.1961 H 0 0 0 0 0 0 2.4951 -9.9418 -1.3315 H 0 0 0 0 0 0 3.1730 -8.5427 -2.1226 H 0 0 0 0 0 0 0.7489 -8.6037 -0.2741 H 0 0 0 0 0 0 0.8112 -8.0692 -1.9447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03955270 > -25.0662 > 0.000173765 > 1 > ZINC03955270-2225 $$$$ ZINC03955272 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.0658 1.5210 3.5568 C 0 0 0 0 0 0 -3.1817 1.1821 2.0942 C 0 0 0 0 0 0 -2.1483 1.3065 1.1114 C 0 0 0 0 0 0 -2.6614 0.9075 -0.0845 C 0 0 0 0 0 0 -3.9625 0.5307 0.1333 N 0 0 0 0 0 0 -4.6149 0.1779 -0.5679 H 0 0 0 0 0 0 -4.2973 0.6932 1.4580 C 0 0 0 0 0 0 -5.6055 0.3742 1.9586 C 0 0 0 0 0 0 -6.7466 -0.1029 1.4066 C 0 0 0 0 0 0 -8.0047 -0.3681 2.0980 C 0 0 0 0 0 0 -8.3822 -0.2198 3.4418 C 0 0 0 0 0 0 -9.7052 -0.5783 3.7711 C 0 0 0 0 0 0 -10.5609 -1.0568 2.7539 C 0 0 0 0 0 0 -10.1825 -1.1943 1.4625 N 0 0 0 0 0 0 -8.9170 -0.8466 1.1711 C 0 0 0 0 0 0 -8.2698 -0.8859 -0.0605 N 0 0 0 0 0 0 -7.0002 -0.4652 0.0074 C 0 0 0 0 0 0 -6.2480 -0.4198 -0.9651 O 0 0 0 0 0 0 -1.9587 0.8553 -1.3964 C 0 0 0 0 0 0 -0.6146 1.6124 -1.3184 C 0 0 0 0 0 0 0.1238 1.3911 0.0257 C 0 0 0 0 0 0 -0.7261 1.7853 1.2578 C 0 0 0 0 0 0 -3.8806 2.1789 3.8584 H 0 0 0 0 0 0 -3.1102 0.6124 4.1571 H 0 0 0 0 0 0 -2.1245 2.0277 3.7673 H 0 0 0 0 0 0 -5.6716 0.5646 3.0182 H 0 0 0 0 0 0 -7.6960 0.1502 4.1891 H 0 0 0 0 0 0 -10.0629 -0.4895 4.7863 H 0 0 0 0 0 0 -11.5781 -1.3368 2.9851 H 0 0 0 0 0 0 -8.7249 -1.2006 -0.8999 H 0 0 0 0 0 0 -2.5852 1.2707 -2.1864 H 0 0 0 0 0 0 -1.7747 -0.1877 -1.6558 H 0 0 0 0 0 0 -0.8143 2.6801 -1.4171 H 0 0 0 0 0 0 0.0198 1.3411 -2.1624 H 0 0 0 0 0 0 0.3739 0.3322 0.1026 H 0 0 0 0 0 0 1.0714 1.9299 0.0386 H 0 0 0 0 0 0 -0.2893 1.3792 2.1703 H 0 0 0 0 0 0 -0.7480 2.8700 1.3656 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 22 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 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 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 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 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 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 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03955272 > -30.2554 > 6.67266e-05 > 1 > ZINC03955272-2226 $$$$ ZINC03956414 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.1270 -0.8642 1.6316 C 0 0 0 0 0 0 -1.5205 -0.8748 0.2207 C 0 0 0 0 0 0 -0.1715 -0.1634 0.1551 C 0 0 0 0 0 0 1.0191 -0.8080 0.2968 C 0 0 0 0 0 0 2.2339 -0.1193 0.2073 N 0 0 0 0 0 0 2.2491 1.1553 -0.0235 C 0 0 0 0 0 0 1.0543 1.8478 -0.1842 N 0 0 0 0 0 0 1.0795 2.8369 -0.3668 H 0 0 0 0 0 0 -0.1636 1.2837 -0.1122 C 0 0 0 0 0 0 -1.1657 1.9792 -0.2656 O 0 0 0 0 0 0 3.6503 2.3133 -0.1910 S 0 0 0 0 0 0 4.9786 1.1515 0.0400 C 0 0 0 0 0 0 6.2947 1.4423 0.0185 C 0 0 0 0 0 0 6.9465 2.7558 -0.1258 C 0 0 0 0 0 0 8.1210 2.8428 -0.9033 C 0 0 0 0 0 0 8.7724 4.0783 -1.0863 C 0 0 0 0 0 0 8.2536 5.2428 -0.4901 C 0 0 0 0 0 0 7.0846 5.1677 0.2899 C 0 0 0 0 0 0 6.4347 3.9309 0.4698 C 0 0 0 0 0 0 1.1279 -2.2990 0.5605 C 0 0 0 0 0 0 -1.4703 -1.3528 2.3518 H 0 0 0 0 0 0 -2.3024 0.1558 1.9760 H 0 0 0 0 0 0 -3.0841 -1.3861 1.6468 H 0 0 0 0 0 0 -2.2125 -0.4066 -0.4813 H 0 0 0 0 0 0 -1.4156 -1.9031 -0.1236 H 0 0 0 0 0 0 4.6976 0.1200 0.1902 H 0 0 0 0 0 0 6.9770 0.6140 0.1482 H 0 0 0 0 0 0 8.5262 1.9573 -1.3713 H 0 0 0 0 0 0 9.6696 4.1319 -1.6856 H 0 0 0 0 0 0 8.7528 6.1911 -0.6286 H 0 0 0 0 0 0 6.6875 6.0584 0.7547 H 0 0 0 0 0 0 5.5515 3.8912 1.0887 H 0 0 0 0 0 0 0.8089 -2.8643 -0.3153 H 0 0 0 0 0 0 2.1549 -2.5859 0.7897 H 0 0 0 0 0 0 0.5051 -2.5885 1.4070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03956414 > -4.17052 > 5.43756e-05 > 1 > ZINC03956414-2227 $$$$ ZINC03956441 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1075 -0.5086 0.4554 C 0 0 0 0 0 0 -0.1933 0.9440 0.8890 C 0 0 0 0 0 0 0.7860 1.4650 1.7577 C 0 0 0 0 0 0 0.7166 2.8047 2.1756 C 0 0 0 0 0 0 -0.3285 3.6287 1.7208 C 0 0 0 0 0 0 -1.3136 3.1354 0.8327 C 0 0 0 0 0 0 -1.2433 1.7747 0.4316 C 0 0 0 0 0 0 -2.1821 1.2410 -0.4082 O 0 0 0 0 0 0 -2.4286 4.0104 0.3643 C 0 0 0 0 0 0 -2.4296 5.2535 0.0620 N 0 0 0 0 0 0 -1.2444 5.9938 -0.0403 C 0 0 0 0 0 0 -0.2099 5.6426 -0.9366 C 0 0 0 0 0 0 0.9722 6.4107 -1.0088 C 0 0 0 0 0 0 1.1179 7.5546 -0.1867 C 0 0 0 0 0 0 0.0754 7.9185 0.6918 C 0 0 0 0 0 0 -1.0968 7.1455 0.7555 C 0 0 0 0 0 0 -2.1131 7.4867 1.5924 O 0 0 0 0 0 0 2.3759 8.4026 -0.2402 C 0 0 0 0 0 0 2.0699 5.9958 -1.9717 C 0 0 0 0 0 0 -0.9996 -1.0529 0.7665 H 0 0 0 0 0 0 -0.0119 -0.5780 -0.6286 H 0 0 0 0 0 0 0.7565 -1.0049 0.8983 H 0 0 0 0 0 0 1.5929 0.8406 2.1137 H 0 0 0 0 0 0 1.4627 3.2034 2.8481 H 0 0 0 0 0 0 -0.3709 4.6517 2.0657 H 0 0 0 0 0 0 -2.0142 0.3354 -0.6156 H 0 0 0 0 0 0 -3.3840 3.4857 0.2808 H 0 0 0 0 0 0 -0.3251 4.7729 -1.5667 H 0 0 0 0 0 0 0.1643 8.7930 1.3193 H 0 0 0 0 0 0 -2.8197 6.8837 1.3989 H 0 0 0 0 0 0 3.2503 7.8063 0.0202 H 0 0 0 0 0 0 2.5180 8.8114 -1.2407 H 0 0 0 0 0 0 2.3217 9.2387 0.4575 H 0 0 0 0 0 0 2.9930 5.7868 -1.4310 H 0 0 0 0 0 0 1.7960 5.0970 -2.5248 H 0 0 0 0 0 0 2.2617 6.7880 -2.6956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03956441 > 5.88887 > 5.77201e-05 > 1 > ZINC03956441-2228 $$$$ ZINC03956453 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4210 0.2337 0.2272 C 0 0 0 0 0 0 3.6762 1.4141 -0.0505 C 0 0 0 0 0 0 2.3577 1.0499 -0.0841 C 0 0 0 0 0 0 2.2411 -0.2919 0.1570 O 0 0 0 0 0 0 3.5027 -0.7704 0.3442 C 0 0 0 0 0 0 1.1467 1.8596 -0.3275 C 0 0 0 0 0 0 1.2259 3.0700 -0.5383 O 0 0 0 0 0 0 -0.0063 1.1790 -0.2994 N 0 0 0 0 0 0 -1.2359 1.7200 -0.4954 N 0 0 0 0 0 0 -2.2899 0.9769 -0.4525 C 0 0 0 0 0 0 -2.3772 -0.4528 -0.2126 C 0 0 0 0 0 0 -3.4825 -1.2626 -0.1546 C 0 0 0 0 0 0 -3.0173 -2.5843 0.0998 C 0 0 0 0 0 0 -1.6616 -2.4662 0.1905 C 0 0 0 0 0 0 -1.2435 -1.1913 -0.0089 O 0 0 0 0 0 0 -0.7416 -3.4938 0.3995 N 0 0 0 0 0 0 -1.0444 -4.4818 1.4357 C 0 0 0 0 0 0 -0.2117 -5.7626 1.2613 C 0 0 0 0 0 0 1.2851 -5.4436 1.1525 C 0 0 0 0 0 0 1.5148 -4.4542 0.0032 C 0 0 0 0 0 0 0.6713 -3.1827 0.1874 C 0 0 0 0 0 0 5.4921 0.1335 0.3288 H 0 0 0 0 0 0 4.0459 2.4174 -0.2089 H 0 0 0 0 0 0 3.5726 -1.8294 0.5484 H 0 0 0 0 0 0 0.0209 0.1829 -0.1205 H 0 0 0 0 0 0 -3.2503 1.4672 -0.6146 H 0 0 0 0 0 0 -4.5054 -0.9428 -0.2882 H 0 0 0 0 0 0 -3.5957 -3.4912 0.1943 H 0 0 0 0 0 0 -0.8401 -4.0366 2.4106 H 0 0 0 0 0 0 -2.1032 -4.7411 1.4276 H 0 0 0 0 0 0 -0.5391 -6.2872 0.3625 H 0 0 0 0 0 0 -0.3922 -6.4402 2.0964 H 0 0 0 0 0 0 1.8554 -6.3576 0.9848 H 0 0 0 0 0 0 1.6423 -5.0143 2.0893 H 0 0 0 0 0 0 1.2522 -4.9274 -0.9440 H 0 0 0 0 0 0 2.5713 -4.1940 -0.0657 H 0 0 0 0 0 0 0.7871 -2.5448 -0.6905 H 0 0 0 0 0 0 1.0358 -2.6125 1.0431 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 10 2 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 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 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03956453 > 21.0169 > 8.34057e-05 > 1 > ZINC03956453-2229 $$$$ ZINC03956474 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.8472 -0.3333 0.5976 C 0 0 0 0 0 0 -2.1968 1.0080 0.8862 C 0 0 0 0 0 0 -0.9820 1.0481 1.5991 C 0 0 0 0 0 0 -0.3708 2.2813 1.8818 C 0 0 0 0 0 0 -0.9692 3.4771 1.4463 C 0 0 0 0 0 0 -2.1776 3.4627 0.7102 C 0 0 0 0 0 0 -2.7964 2.2120 0.4473 C 0 0 0 0 0 0 -3.9759 2.1442 -0.2420 O 0 0 0 0 0 0 -2.8054 4.7366 0.2507 C 0 0 0 0 0 0 -2.2617 5.8011 -0.2066 N 0 0 0 0 0 0 -0.8963 5.8650 -0.5190 C 0 0 0 0 0 0 -0.2731 4.9417 -1.3892 C 0 0 0 0 0 0 1.1132 5.0084 -1.6644 C 0 0 0 0 0 0 1.8659 6.0548 -1.0748 C 0 0 0 0 0 0 1.2470 7.0006 -0.2350 C 0 0 0 0 0 0 -0.1273 6.9038 0.0366 C 0 0 0 0 0 0 -0.7444 7.8038 0.8479 O 0 0 0 0 0 0 1.7493 3.9449 -2.5760 C 0 0 0 0 0 0 1.0877 3.9942 -3.9672 C 0 0 0 0 0 0 3.2674 4.1491 -2.7692 C 0 0 0 0 0 0 1.5381 2.5486 -1.9559 C 0 0 0 0 0 0 -3.8401 -0.3800 1.0458 H 0 0 0 0 0 0 -2.9377 -0.4896 -0.4778 H 0 0 0 0 0 0 -2.2589 -1.1559 1.0053 H 0 0 0 0 0 0 -0.5139 0.1352 1.9386 H 0 0 0 0 0 0 0.5573 2.3136 2.4346 H 0 0 0 0 0 0 -0.4889 4.4163 1.6811 H 0 0 0 0 0 0 -4.2765 1.2579 -0.3669 H 0 0 0 0 0 0 -3.8957 4.7362 0.3307 H 0 0 0 0 0 0 -0.8688 4.1588 -1.8332 H 0 0 0 0 0 0 2.9245 6.1608 -1.2511 H 0 0 0 0 0 0 1.8263 7.7994 0.2038 H 0 0 0 0 0 0 -1.6679 7.5871 0.8189 H 0 0 0 0 0 0 1.2015 4.9798 -4.4204 H 0 0 0 0 0 0 1.5329 3.2673 -4.6471 H 0 0 0 0 0 0 0.0203 3.7784 -3.9241 H 0 0 0 0 0 0 3.8050 4.0966 -1.8217 H 0 0 0 0 0 0 3.6910 3.3811 -3.4173 H 0 0 0 0 0 0 3.4885 5.1117 -3.2320 H 0 0 0 0 0 0 0.4824 2.2954 -1.8572 H 0 0 0 0 0 0 1.9981 1.7684 -2.5628 H 0 0 0 0 0 0 1.9776 2.4918 -0.9593 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 29 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 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 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 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 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03956474 > 1.01884 > 7.82522e-05 > 1 > ZINC03956474-2230 $$$$ ZINC03956502 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.7799 -2.8112 4.0740 C 0 0 0 0 0 0 4.1249 -3.2286 4.0138 C 0 0 0 0 0 0 4.6185 -3.8506 2.8502 C 0 0 0 0 0 0 3.7628 -4.0514 1.7524 C 0 0 0 0 0 0 2.4231 -3.6196 1.7958 C 0 0 0 0 0 0 1.9286 -3.0079 2.9683 C 0 0 0 0 0 0 1.6145 -3.8071 0.6715 N 0 0 0 0 0 0 1.3749 -2.8145 -0.0936 C 0 0 0 0 0 0 1.9035 -1.4339 0.0122 C 0 0 0 0 0 0 3.2620 -1.1155 -0.2798 C 0 0 0 0 0 0 3.7190 0.2161 -0.2134 C 0 0 0 0 0 0 2.8412 1.2482 0.1563 C 0 0 0 0 0 0 1.5109 0.9215 0.4478 C 0 0 0 0 0 0 0.9978 -0.4042 0.3871 C 0 0 0 0 0 0 -0.3928 -0.2904 0.7599 C 0 0 0 0 0 0 -0.6092 1.0405 0.9909 C 0 0 0 0 0 0 0.5125 1.7976 0.8248 O 0 0 0 0 0 0 -1.8808 1.6852 1.4189 C 0 0 0 0 0 0 -3.0584 0.6926 1.2984 C 0 0 0 0 0 0 -2.6763 -0.7511 1.7102 C 0 0 0 0 0 0 -1.4800 -1.3161 0.9072 C 0 0 0 0 0 0 4.1775 -2.0598 -0.6535 O 0 0 0 0 0 0 4.2091 -4.6470 0.6127 O 0 0 0 0 0 0 2.4010 -2.3371 4.9678 H 0 0 0 0 0 0 4.7783 -3.0748 4.8602 H 0 0 0 0 0 0 5.6476 -4.1752 2.8010 H 0 0 0 0 0 0 0.9005 -2.6804 3.0187 H 0 0 0 0 0 0 0.6894 -2.9665 -0.9313 H 0 0 0 0 0 0 4.7511 0.4400 -0.4465 H 0 0 0 0 0 0 3.1757 2.2723 0.2155 H 0 0 0 0 0 0 -1.7790 2.0074 2.4555 H 0 0 0 0 0 0 -2.0736 2.5822 0.8296 H 0 0 0 0 0 0 -3.3816 0.6663 0.2570 H 0 0 0 0 0 0 -3.9129 1.0501 1.8734 H 0 0 0 0 0 0 -3.5350 -1.4170 1.6167 H 0 0 0 0 0 0 -2.4147 -0.7441 2.7694 H 0 0 0 0 0 0 -1.8234 -1.6243 -0.0810 H 0 0 0 0 0 0 -1.1053 -2.2163 1.3960 H 0 0 0 0 0 0 4.1472 -2.8826 -0.1680 H 0 0 0 0 0 0 3.4471 -4.9649 0.1414 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 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 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 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03956502 > 14.3585 > 7.77148e-05 > 1 > ZINC03956502-2231 $$$$ ZINC03957527 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.4782 3.9941 0.0670 C 0 0 0 0 0 0 1.0315 2.5830 0.2701 C 0 0 0 0 0 0 -0.0641 1.7162 0.5270 O 0 0 0 0 0 0 0.1356 0.3519 0.4611 C 0 0 0 0 0 0 1.4254 -0.2212 0.5601 C 0 0 0 0 0 0 1.5958 -1.6130 0.5131 C 0 0 0 0 0 0 0.4820 -2.4581 0.3698 C 0 0 0 0 0 0 0.6842 -3.8534 0.3280 C 0 0 0 0 0 0 -0.4092 -4.7247 0.1824 C 0 0 0 0 0 0 -1.7087 -4.2008 0.0760 C 0 0 0 0 0 0 -1.9153 -2.8087 0.1179 C 0 0 0 0 0 0 -0.8250 -1.9104 0.2693 C 0 0 0 0 0 0 -0.9996 -0.4947 0.3123 C 0 0 0 0 0 0 -2.3630 0.0936 0.2316 C 0 0 0 0 0 0 -2.7897 0.9302 -0.6531 N 0 0 0 0 0 0 -1.9403 1.3670 -1.6209 N 0 0 0 0 0 0 -2.2659 2.2982 -2.5946 C 0 0 0 0 0 0 -1.4565 2.8095 -3.3654 O 0 0 0 0 0 0 -3.5815 2.5772 -2.5805 O 0 0 0 0 0 0 -4.0948 3.5205 -3.5025 C 0 0 0 0 0 0 1.2805 4.7054 -0.1284 H 0 0 0 0 0 0 -0.2088 4.0249 -0.7796 H 0 0 0 0 0 0 -0.0648 4.3323 0.9496 H 0 0 0 0 0 0 1.7263 2.5740 1.1110 H 0 0 0 0 0 0 1.5716 2.2732 -0.6263 H 0 0 0 0 0 0 2.3057 0.3898 0.6878 H 0 0 0 0 0 0 2.5899 -2.0288 0.5933 H 0 0 0 0 0 0 1.6806 -4.2640 0.4063 H 0 0 0 0 0 0 -0.2507 -5.7931 0.1493 H 0 0 0 0 0 0 -2.5511 -4.8676 -0.0410 H 0 0 0 0 0 0 -2.9313 -2.4551 0.0237 H 0 0 0 0 0 0 -3.0777 -0.2425 0.9829 H 0 0 0 0 0 0 -0.9668 1.1182 -1.5301 H 0 0 0 0 0 0 -3.9160 3.1961 -4.5283 H 0 0 0 0 0 0 -5.1695 3.6318 -3.3609 H 0 0 0 0 0 0 -3.6275 4.4955 -3.3592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03957527 > 19.0785 > 7.99304e-05 > 1 > ZINC03957527-2232 $$$$ ZINC03957585 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.2320 -2.6979 5.3077 C 0 0 0 0 0 0 1.0054 -1.3885 5.0923 C 0 0 0 0 0 0 0.1357 -0.2827 4.5006 C 0 0 0 0 0 0 -0.7024 0.4689 5.2631 C 0 0 0 0 0 0 -1.5141 1.5464 4.6784 C 0 0 0 0 0 0 -2.4238 2.4087 5.3318 C 0 0 0 0 0 0 -3.1213 3.4011 4.6014 C 0 0 0 0 0 0 -2.9236 3.5514 3.2076 C 0 0 0 0 0 0 -2.0252 2.6896 2.5925 C 0 0 0 0 0 0 -1.3634 1.7428 3.2998 C 0 0 0 0 0 0 -0.5765 1.0685 2.4809 N 0 0 0 0 0 0 0.2280 0.0104 3.0532 C 0 0 0 0 0 0 0.9583 -0.5943 2.2663 O 0 0 0 0 0 0 -0.7321 1.5859 1.1834 C 0 0 0 0 0 0 -1.6488 2.6360 1.2248 C 0 0 0 0 0 0 -2.0500 3.4392 0.0261 C 0 0 0 0 0 0 -1.0724 3.2178 -1.1565 C 0 0 1 0 0 0 -0.1581 3.7684 -0.9276 H 0 0 0 0 0 0 -0.6659 1.7290 -1.3164 C 0 0 0 0 0 0 -0.0257 1.1241 -0.0482 C 0 0 0 0 0 0 -1.6420 3.7858 -2.4642 C 0 0 0 0 0 0 -0.8496 0.2809 6.5836 O 0 0 0 0 0 0 0.8769 -3.4636 5.7401 H 0 0 0 0 0 0 -0.6172 -2.5615 5.9781 H 0 0 0 0 0 0 -0.1497 -3.0864 4.3625 H 0 0 0 0 0 0 1.8658 -1.5732 4.4468 H 0 0 0 0 0 0 1.4253 -1.0455 6.0380 H 0 0 0 0 0 0 -2.5848 2.3077 6.3962 H 0 0 0 0 0 0 -3.8130 4.0525 5.1175 H 0 0 0 0 0 0 -3.4548 4.3092 2.6512 H 0 0 0 0 0 0 -2.0998 4.4998 0.2753 H 0 0 0 0 0 0 -3.0579 3.1482 -0.2719 H 0 0 0 0 0 0 0.0074 1.5967 -2.1640 H 0 0 0 0 0 0 -1.5645 1.1571 -1.5520 H 0 0 0 0 0 0 -0.0338 0.0356 -0.1133 H 0 0 0 0 0 0 1.0210 1.4239 0.0120 H 0 0 0 0 0 0 -2.5543 3.2666 -2.7598 H 0 0 0 0 0 0 -1.8805 4.8449 -2.3612 H 0 0 0 0 0 0 -0.9256 3.6895 -3.2806 H 0 0 0 0 0 0 -0.2991 -0.4477 6.8295 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 2 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 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 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 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 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03957585 > 17_R_16_19_21_18 > 38.5893 > 9.95728e-05 > 1 > 17_R_16_19_21_18 > 17_R_16_19_21_18 > ZINC03957585-2233 $$$$ ZINC03958082 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.3978 0.6232 1.1707 C 0 0 0 0 0 0 -6.4145 1.7758 0.9182 C 0 0 0 0 0 0 -4.9529 1.3460 1.0727 C 0 0 0 0 0 0 -4.2822 0.7435 0.0643 C 0 0 0 0 0 0 -2.8929 0.3489 0.2080 C 0 0 0 0 0 0 -2.2716 0.6100 1.3817 C 0 0 0 0 0 0 -2.9564 1.2753 2.4373 N 0 0 0 0 0 0 -4.2723 1.6418 2.3471 C 0 0 0 0 0 0 -4.8609 2.1860 3.2864 O 0 0 0 0 0 0 -2.2273 1.6283 3.6146 C 0 0 0 0 0 0 -1.3003 2.6949 3.5814 C 0 0 0 0 0 0 -0.5723 3.0353 4.7379 C 0 0 0 0 0 0 -0.7675 2.3141 5.9317 C 0 0 0 0 0 0 -1.6919 1.2523 5.9707 C 0 0 0 0 0 0 -2.4208 0.9087 4.8156 C 0 0 0 0 0 0 -0.8256 0.1688 1.6598 C 0 0 0 0 0 0 -0.3040 -0.8670 0.6551 C 0 0 0 0 0 0 -0.6616 -0.4550 -0.7716 C 0 0 0 0 0 0 -2.1846 -0.3655 -0.9405 C 0 0 0 0 0 0 -4.9162 0.4766 -1.0879 O 0 0 0 0 0 0 -7.2994 0.2434 2.1886 H 0 0 0 0 0 0 -8.4283 0.9571 1.0446 H 0 0 0 0 0 0 -7.2322 -0.2100 0.4872 H 0 0 0 0 0 0 -6.6417 2.6015 1.5947 H 0 0 0 0 0 0 -6.5727 2.1877 -0.0787 H 0 0 0 0 0 0 -1.1464 3.2522 2.6685 H 0 0 0 0 0 0 0.1350 3.8516 4.7099 H 0 0 0 0 0 0 -0.2105 2.5778 6.8193 H 0 0 0 0 0 0 -1.8447 0.7026 6.8881 H 0 0 0 0 0 0 -3.1314 0.0956 4.8537 H 0 0 0 0 0 0 -0.7224 -0.2422 2.6649 H 0 0 0 0 0 0 -0.1880 1.0521 1.6096 H 0 0 0 0 0 0 -0.7386 -1.8440 0.8723 H 0 0 0 0 0 0 0.7759 -0.9786 0.7604 H 0 0 0 0 0 0 -0.2090 0.5121 -0.9955 H 0 0 0 0 0 0 -0.2477 -1.1642 -1.4894 H 0 0 0 0 0 0 -2.4175 0.1323 -1.8825 H 0 0 0 0 0 0 -2.6042 -1.3698 -1.0093 H 0 0 0 0 0 0 -5.8186 0.7371 -0.9784 H 0 0 0 0 0 0 1 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 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 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 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03958082 > 59.3312 > 0.000130585 > 1 > ZINC03958082-2234 $$$$ ZINC03958184 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.4112 0.8956 1.0565 C 0 0 0 0 0 0 -6.3709 1.9881 0.7662 C 0 0 0 0 0 0 -4.9359 1.5120 0.9902 C 0 0 0 0 0 0 -4.2755 1.8583 2.2458 C 0 0 0 0 0 0 -4.7800 2.5111 3.1568 O 0 0 0 0 0 0 -2.9247 1.3612 2.3836 N 0 0 0 0 0 0 -2.3053 0.6316 1.4021 C 0 0 0 0 0 0 -2.9507 0.3631 0.2234 N 0 3 0 0 0 0 -4.2686 0.8083 0.0541 C 0 0 0 0 0 0 -4.8167 0.4374 -1.1155 O 0 0 0 0 0 0 -2.2911 -0.4030 -0.8670 C 0 0 0 0 0 0 -0.7725 -0.3721 -0.7637 C 0 0 0 0 0 0 -0.3708 -0.8465 0.6194 C 0 0 0 0 0 0 -0.8777 0.1498 1.6604 C 0 0 0 0 0 0 -2.2041 1.6850 3.5973 C 0 0 0 0 0 0 -2.3872 0.8942 4.7521 C 0 0 0 0 0 0 -1.6551 1.1901 5.9185 C 0 0 0 0 0 0 -0.7442 2.2652 5.9266 C 0 0 0 0 0 0 -0.5615 3.0494 4.7702 C 0 0 0 0 0 0 -1.2898 2.7605 3.5996 C 0 0 0 0 0 0 -8.4213 1.2681 0.8781 H 0 0 0 0 0 0 -7.2724 0.0159 0.4271 H 0 0 0 0 0 0 -7.3678 0.5730 2.0979 H 0 0 0 0 0 0 -6.5824 2.8626 1.3853 H 0 0 0 0 0 0 -6.4838 2.3390 -0.2604 H 0 0 0 0 0 0 -5.7131 0.7473 -1.1356 H 0 0 0 0 0 0 -2.5700 -0.0082 -1.8453 H 0 0 0 0 0 0 -2.6496 -1.4329 -0.8329 H 0 0 0 0 0 0 -0.3881 0.6293 -0.9645 H 0 0 0 0 0 0 -0.3406 -1.0287 -1.5209 H 0 0 0 0 0 0 -0.7821 -1.8393 0.8111 H 0 0 0 0 0 0 0.7140 -0.9442 0.6914 H 0 0 0 0 0 0 -0.7978 -0.3162 2.6443 H 0 0 0 0 0 0 -0.2131 1.0156 1.6641 H 0 0 0 0 0 0 -3.0859 0.0695 4.7572 H 0 0 0 0 0 0 -1.7933 0.5970 6.8124 H 0 0 0 0 0 0 -0.1874 2.4929 6.8261 H 0 0 0 0 0 0 0.1355 3.8763 4.7877 H 0 0 0 0 0 0 -1.1455 3.3703 2.7191 H 0 0 0 0 0 0 1 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 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 15 1 0 0 0 7 14 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 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 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 33 1 0 0 0 14 34 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 39 1 0 0 0 M CHG 1 8 1 M END > ZINC03958184 > 70.4813 > 4.64231e-05 > 1 > ZINC03958184-2235 $$$$ ZINC03958189 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.9539 -5.8910 1.2588 C 0 0 0 0 0 0 3.8689 -5.1653 1.7861 C 0 0 0 0 0 0 2.9349 -4.5649 0.9202 C 0 0 0 0 0 0 3.0863 -4.6864 -0.4777 C 0 0 0 0 0 0 4.1684 -5.4250 -1.0031 C 0 0 0 0 0 0 5.1014 -6.0235 -0.1349 C 0 0 0 0 0 0 2.0979 -4.0136 -1.4128 C 0 0 0 0 0 0 2.0633 -2.4905 -1.2843 C 0 0 0 0 0 0 0.7521 -1.8380 -1.1262 C 0 0 0 0 0 0 -0.3281 -2.4156 -1.0322 O 0 0 0 0 0 0 0.7771 -0.3885 -1.0530 N 0 0 0 0 0 0 1.9625 0.2642 -1.1509 C 0 0 0 0 0 0 3.1359 -0.3625 -1.2715 N 0 3 0 0 0 0 3.1912 -1.7417 -1.3403 C 0 0 0 0 0 0 4.4453 -2.2032 -1.4641 O 0 0 0 0 0 0 4.2526 0.5866 -1.1747 C 0 0 0 0 0 0 3.5936 1.8591 -0.6126 C 0 0 0 0 0 0 2.1355 1.7423 -1.0791 C 0 0 2 0 0 0 2.0537 2.1404 -2.0933 H 0 0 0 0 0 0 1.0363 2.3387 -0.2031 C 0 0 0 0 0 0 -0.3055 1.8778 -0.7859 C 0 0 0 0 0 0 -0.4742 0.3460 -0.7456 C 0 0 0 0 0 0 5.6664 -6.3586 1.9243 H 0 0 0 0 0 0 3.7506 -5.0797 2.8573 H 0 0 0 0 0 0 2.1000 -4.0227 1.3404 H 0 0 0 0 0 0 4.2907 -5.5500 -2.0704 H 0 0 0 0 0 0 5.9272 -6.5950 -0.5357 H 0 0 0 0 0 0 1.1184 -4.4517 -1.2115 H 0 0 0 0 0 0 2.3239 -4.2694 -2.4490 H 0 0 0 0 0 0 4.4259 -3.1498 -1.3668 H 0 0 0 0 0 0 5.0528 0.2187 -0.5305 H 0 0 0 0 0 0 4.6630 0.7587 -2.1706 H 0 0 0 0 0 0 4.0668 2.7699 -0.9828 H 0 0 0 0 0 0 3.6617 1.8654 0.4762 H 0 0 0 0 0 0 1.1002 3.4283 -0.2001 H 0 0 0 0 0 0 1.1380 2.0102 0.8325 H 0 0 0 0 0 0 -0.4184 2.2379 -1.8101 H 0 0 0 0 0 0 -1.1170 2.3398 -0.2208 H 0 0 0 0 0 0 -0.7950 0.0477 0.2543 H 0 0 0 0 0 0 -1.2715 0.0395 -1.4258 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 28 1 0 0 0 7 29 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 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 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 13 1 M END > ZINC03958189 > 18_S_12_17_20_19 > 57.7045 > 0.000139728 > 1 > 18_S_12_17_20_19 > 18_S_12_17_20_19 > ZINC03958189-2236 $$$$ ZINC03958220 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.6898 -2.7177 5.1315 C 0 0 0 0 0 0 -3.5034 -1.7888 5.4578 C 0 0 0 0 0 0 -3.9795 -0.3238 5.4897 C 0 0 0 0 0 0 -3.6950 0.1949 4.1023 C 0 0 0 0 0 0 -4.1644 1.2967 3.5022 C 0 0 0 0 0 0 -3.7493 1.5592 2.1375 C 0 0 0 0 0 0 -2.9100 0.7027 1.4917 C 0 0 0 0 0 0 -2.4210 -0.5211 2.1660 C 0 0 0 0 0 0 -1.6782 -1.3495 1.6335 O 0 0 0 0 0 0 -2.8498 -0.6926 3.4443 N 0 0 0 0 0 0 -2.4818 -1.8136 4.2988 C 0 0 0 0 0 0 -2.4396 0.9491 0.0601 C 0 0 0 0 0 0 -1.1757 1.7878 -0.0198 C 0 0 0 0 0 0 0.0890 1.1666 0.0475 C 0 0 0 0 0 0 1.2629 1.9418 -0.0213 C 0 0 0 0 0 0 1.1766 3.3409 -0.1575 C 0 0 0 0 0 0 -0.0845 3.9645 -0.2237 C 0 0 0 0 0 0 -1.2586 3.1894 -0.1547 C 0 0 0 0 0 0 -4.2025 2.6652 1.5283 O 0 0 0 0 0 0 -2.8683 -2.2220 6.7898 C 0 0 0 0 0 0 -4.3694 -3.7566 5.0439 H 0 0 0 0 0 0 -5.4533 -2.6768 5.9093 H 0 0 0 0 0 0 -5.1673 -2.4433 4.1898 H 0 0 0 0 0 0 -3.4109 0.2738 6.2039 H 0 0 0 0 0 0 -5.0367 -0.2312 5.7429 H 0 0 0 0 0 0 -4.8330 1.9613 4.0309 H 0 0 0 0 0 0 -2.4878 -2.7605 3.7556 H 0 0 0 0 0 0 -1.4640 -1.6458 4.6542 H 0 0 0 0 0 0 -3.2297 1.4437 -0.5053 H 0 0 0 0 0 0 -2.2785 0.0012 -0.4556 H 0 0 0 0 0 0 0.1606 0.0931 0.1556 H 0 0 0 0 0 0 2.2289 1.4613 0.0311 H 0 0 0 0 0 0 2.0772 3.9351 -0.2105 H 0 0 0 0 0 0 -0.1522 5.0375 -0.3269 H 0 0 0 0 0 0 -2.2239 3.6726 -0.2015 H 0 0 0 0 0 0 -4.7291 3.1456 2.1482 H 0 0 0 0 0 0 -2.0228 -1.5862 7.0552 H 0 0 0 0 0 0 -3.5875 -2.1678 7.6078 H 0 0 0 0 0 0 -2.5021 -3.2481 6.7389 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 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 19 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 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 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 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03958220 > 36.5803 > 8.61448e-05 > 1 > ZINC03958220-2237 $$$$ ZINC03958436 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.5031 -2.0751 -0.5884 C 0 0 0 0 0 0 5.6555 -0.8632 -1.3110 O 0 0 0 0 0 0 4.9283 0.2384 -0.9104 C 0 0 0 0 0 0 4.0528 0.2363 0.2035 C 0 0 0 0 0 0 3.3372 1.3946 0.5542 C 0 0 0 0 0 0 3.4710 2.5713 -0.2119 C 0 0 0 0 0 0 4.3597 2.5840 -1.3043 C 0 0 0 0 0 0 5.0878 1.4227 -1.6664 C 0 0 0 0 0 0 5.9589 1.3709 -2.7354 O 0 0 0 0 0 0 6.1660 2.5492 -3.4992 C 0 0 0 0 0 0 2.7820 3.7408 0.1094 N 0 0 0 0 0 0 1.5080 3.8017 0.1676 C 0 0 0 0 0 0 0.4745 2.8014 -0.2069 C 0 0 0 0 0 0 -0.8248 2.7355 0.4096 C 0 0 0 0 0 0 -1.4904 3.4340 1.4482 C 0 0 0 0 0 0 -2.8090 3.1031 1.8230 C 0 0 0 0 0 0 -3.4961 2.0639 1.1672 C 0 0 0 0 0 0 -2.8636 1.3526 0.1313 C 0 0 0 0 0 0 -1.5488 1.6890 -0.2373 C 0 0 0 0 0 0 -0.6986 1.1810 -1.1998 N 0 0 0 0 0 0 -0.9003 0.4363 -1.8490 H 0 0 0 0 0 0 0.5109 1.8451 -1.1953 C 0 0 0 0 0 0 1.4132 1.4356 -2.1248 O 0 0 0 0 0 0 5.8167 -1.9620 0.4502 H 0 0 0 0 0 0 4.4728 -2.4319 -0.6204 H 0 0 0 0 0 0 6.1312 -2.8429 -1.0398 H 0 0 0 0 0 0 3.9131 -0.6440 0.8106 H 0 0 0 0 0 0 2.6814 1.3719 1.4126 H 0 0 0 0 0 0 4.4665 3.5050 -1.8567 H 0 0 0 0 0 0 5.2431 2.8833 -3.9751 H 0 0 0 0 0 0 6.5719 3.3555 -2.8868 H 0 0 0 0 0 0 6.8871 2.3417 -4.2897 H 0 0 0 0 0 0 1.0816 4.7332 0.5486 H 0 0 0 0 0 0 -0.9806 4.2319 1.9669 H 0 0 0 0 0 0 -3.2968 3.6489 2.6193 H 0 0 0 0 0 0 -4.5073 1.8146 1.4588 H 0 0 0 0 0 0 -3.3877 0.5565 -0.3760 H 0 0 0 0 0 0 2.2568 1.8093 -1.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 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 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 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 M END > ZINC03958436 > 23.0537 > 0.000114689 > 1 > ZINC03958436-2238 $$$$ ZINC03959122 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.2928 5.8051 -0.1842 C 0 0 0 0 0 0 5.1613 4.2971 -0.1680 C 0 0 0 0 0 0 5.3620 3.5811 1.0276 C 0 0 0 0 0 0 5.2271 2.1806 1.0401 C 0 0 0 0 0 0 4.8758 1.4783 -0.1314 C 0 0 0 0 0 0 4.7095 2.1968 -1.3463 C 0 0 0 0 0 0 4.8441 3.6013 -1.3514 C 0 0 0 0 0 0 4.3829 1.4882 -2.6520 C 0 0 0 0 0 0 4.7411 0.0891 -0.0452 N 0 0 0 0 0 0 3.6130 -0.5009 -0.2140 C 0 0 0 0 0 0 2.2404 0.0708 -0.3775 C 0 0 0 0 0 0 1.8489 1.2231 0.3416 C 0 0 0 0 0 0 0.5643 1.7880 0.1968 C 0 0 0 0 0 0 -0.3577 1.1722 -0.6752 C 0 0 0 0 0 0 -0.0040 0.0091 -1.3836 C 0 0 0 0 0 0 1.2866 -0.5431 -1.2335 C 0 0 0 0 0 0 -1.0103 -0.6470 -2.3096 C 0 0 0 0 0 0 0.1903 3.0019 0.9484 N 0 3 0 0 0 0 -0.9160 3.4978 0.7462 O 0 0 0 0 0 0 0.9936 3.4687 1.7523 O 0 5 0 0 0 0 6.3196 6.0897 -0.4131 H 0 0 0 0 0 0 4.6362 6.2421 -0.9370 H 0 0 0 0 0 0 5.0226 6.2280 0.7836 H 0 0 0 0 0 0 5.6131 4.0984 1.9412 H 0 0 0 0 0 0 5.3743 1.6369 1.9613 H 0 0 0 0 0 0 4.6993 4.1455 -2.2727 H 0 0 0 0 0 0 3.3179 1.2580 -2.7039 H 0 0 0 0 0 0 4.6404 2.1012 -3.5144 H 0 0 0 0 0 0 4.9328 0.5504 -2.7339 H 0 0 0 0 0 0 3.6303 -1.5931 -0.2542 H 0 0 0 0 0 0 2.5468 1.6861 1.0195 H 0 0 0 0 0 0 -1.3447 1.5905 -0.7968 H 0 0 0 0 0 0 -0.6075 -0.6789 -3.3219 H 0 0 0 0 0 0 -1.1871 -1.6734 -1.9881 H 0 0 0 0 0 0 -1.9606 -0.1160 -2.3266 H 0 0 0 0 0 0 1.5935 -1.6728 -1.9418 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 36 -1 M END > ZINC03959122 > -0.159072 > 8.37828e-05 > 1 > ZINC03959122-2239 $$$$ ZINC03959140 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0281 6.4683 -3.8521 C 0 0 0 0 0 0 0.2599 5.2333 -3.0020 C 0 0 0 0 0 0 -0.6650 4.1700 -3.0597 C 0 0 0 0 0 0 -0.4791 3.0203 -2.2703 C 0 0 0 0 0 0 0.6290 2.9235 -1.3999 C 0 0 0 0 0 0 1.5655 3.9754 -1.3631 C 0 0 0 0 0 0 1.3860 5.1331 -2.1502 C 0 0 0 0 0 0 2.4024 6.2562 -2.0611 C 0 0 0 0 0 0 0.8402 1.7990 -0.5982 N 0 0 0 0 0 0 -0.0433 1.3690 0.2288 C 0 0 0 0 0 0 -1.3171 2.0004 0.6956 C 0 0 0 0 0 0 -1.4075 3.4029 0.8537 C 0 0 0 0 0 0 -2.5953 4.0260 1.2910 C 0 0 0 0 0 0 -3.7138 3.2233 1.5981 C 0 0 0 0 0 0 -3.6426 1.8231 1.4793 C 0 0 0 0 0 0 -2.4493 1.2123 1.0364 C 0 0 0 0 0 0 -4.8497 0.9731 1.8275 C 0 0 0 0 0 0 -2.6651 5.4940 1.4286 N 0 3 0 0 0 0 -1.6515 6.1551 1.2167 O 0 0 0 0 0 0 -3.7357 6.0008 1.7563 O 0 5 0 0 0 0 0.8591 6.6183 -4.5411 H 0 0 0 0 0 0 -0.8851 6.3785 -4.4407 H 0 0 0 0 0 0 -0.0669 7.3511 -3.2198 H 0 0 0 0 0 0 -1.5301 4.2261 -3.7030 H 0 0 0 0 0 0 -1.1999 2.2151 -2.3154 H 0 0 0 0 0 0 2.4190 3.8895 -0.7070 H 0 0 0 0 0 0 2.8466 6.4474 -3.0377 H 0 0 0 0 0 0 1.9263 7.1705 -1.7066 H 0 0 0 0 0 0 3.2071 6.0078 -1.3689 H 0 0 0 0 0 0 0.1463 0.3952 0.6878 H 0 0 0 0 0 0 -0.5479 4.0159 0.6343 H 0 0 0 0 0 0 -4.6296 3.6834 1.9350 H 0 0 0 0 0 0 -5.1454 0.3861 0.9579 H 0 0 0 0 0 0 -4.5888 0.2785 2.6260 H 0 0 0 0 0 0 -5.6977 1.5752 2.1492 H 0 0 0 0 0 0 -2.4176 -0.1522 0.9415 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 36 -1 M END > ZINC03959140 > 3.23007 > 0.000137671 > 1 > ZINC03959140-2240 $$$$ ZINC03960801 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.4252 7.6804 -1.3919 C 0 0 0 0 0 0 3.0220 7.7193 0.0913 C 0 0 0 0 0 0 2.9100 9.1617 0.5947 C 0 0 0 0 0 0 1.7349 7.1377 0.2673 O 0 0 0 0 0 0 1.5581 5.7649 0.2179 C 0 0 0 0 0 0 2.6377 4.8490 0.1613 C 0 0 0 0 0 0 2.4052 3.4654 0.1180 C 0 0 0 0 0 0 1.0919 2.9653 0.1338 C 0 0 0 0 0 0 0.8885 1.5702 0.0891 C 0 0 0 0 0 0 -0.4145 1.0421 0.1051 C 0 0 0 0 0 0 -1.5178 1.9107 0.1665 C 0 0 0 0 0 0 -1.3187 3.3037 0.2110 C 0 0 0 0 0 0 -0.0110 3.8570 0.1948 C 0 0 0 0 0 0 0.2279 5.2629 0.2383 C 0 0 0 0 0 0 -0.9167 6.2370 0.2907 C 0 0 0 0 0 0 -1.4024 6.5241 1.3923 O 0 0 0 0 0 0 -1.3400 6.6848 -0.9607 N 0 0 0 0 0 0 -2.2660 7.5724 -1.0883 C 0 0 0 0 0 0 -2.9756 8.2105 -0.0999 N 0 0 0 0 0 0 -2.6254 7.9624 -2.3501 N 0 0 0 0 0 0 3.5072 6.6602 -1.7648 H 0 0 0 0 0 0 2.6869 8.1933 -2.0087 H 0 0 0 0 0 0 4.3884 8.1655 -1.5495 H 0 0 0 0 0 0 3.7682 7.2220 0.7106 H 0 0 0 0 0 0 2.6158 9.1821 1.6445 H 0 0 0 0 0 0 3.8603 9.6880 0.5052 H 0 0 0 0 0 0 2.1606 9.7185 0.0315 H 0 0 0 0 0 0 3.6639 5.1777 0.1473 H 0 0 0 0 0 0 3.2454 2.7884 0.0736 H 0 0 0 0 0 0 1.7323 0.8974 0.0433 H 0 0 0 0 0 0 -0.5669 -0.0268 0.0719 H 0 0 0 0 0 0 -2.5209 1.5102 0.1812 H 0 0 0 0 0 0 -2.1942 3.9343 0.2605 H 0 0 0 0 0 0 -2.7748 7.9674 0.8680 H 0 0 0 0 0 0 -3.6948 8.9043 -0.2052 H 0 0 0 0 0 0 -2.1650 7.5631 -3.1540 H 0 0 0 0 0 0 -3.3233 8.6469 -2.5842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03960801 > -16.6475 > 0.000105398 > 1 > ZINC03960801-2241 $$$$ ZINC03961119 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 9.8152 4.1481 0.8837 C 0 0 0 0 0 0 9.2701 4.9348 -0.3176 C 0 0 0 0 0 0 9.7643 4.3530 -1.6503 C 0 0 0 0 0 0 7.7510 5.0286 -0.2800 C 0 0 0 0 0 0 7.1219 6.2856 -0.1678 C 0 0 0 0 0 0 5.7172 6.3789 -0.1360 C 0 0 0 0 0 0 4.9170 5.2185 -0.2207 C 0 0 0 0 0 0 5.5504 3.9628 -0.3263 C 0 0 0 0 0 0 6.9549 3.8663 -0.3574 C 0 0 0 0 0 0 3.4445 5.2630 -0.1903 C 0 0 0 0 0 0 2.5860 6.1134 -0.7935 C 0 0 0 0 0 0 2.8763 7.1900 -1.7671 C 0 0 0 0 0 0 3.9508 7.5521 -2.2445 O 0 0 0 0 0 0 1.5595 7.7323 -2.0706 C 0 0 0 0 0 0 1.1770 8.7817 -2.9234 C 0 0 0 0 0 0 -0.2005 9.0846 -3.0165 C 0 0 0 0 0 0 -1.1518 8.3450 -2.2690 C 0 0 0 0 0 0 -0.7392 7.2931 -1.4191 C 0 0 0 0 0 0 0.6336 7.0013 -1.3349 C 0 0 0 0 0 0 1.2307 6.0294 -0.5778 O 0 0 0 0 0 0 -2.4790 8.6431 -2.3641 O 0 0 0 0 0 0 9.4718 3.1135 0.8787 H 0 0 0 0 0 0 10.9053 4.1345 0.8826 H 0 0 0 0 0 0 9.4928 4.5997 1.8224 H 0 0 0 0 0 0 9.6666 5.9487 -0.2439 H 0 0 0 0 0 0 10.8535 4.3431 -1.6955 H 0 0 0 0 0 0 9.4178 3.3301 -1.7982 H 0 0 0 0 0 0 9.4057 4.9486 -2.4905 H 0 0 0 0 0 0 7.7114 7.1886 -0.1064 H 0 0 0 0 0 0 5.2625 7.3535 -0.0392 H 0 0 0 0 0 0 4.9585 3.0613 -0.3905 H 0 0 0 0 0 0 7.4186 2.8948 -0.4437 H 0 0 0 0 0 0 2.9984 4.5384 0.4743 H 0 0 0 0 0 0 1.9169 9.3332 -3.4858 H 0 0 0 0 0 0 -0.5170 9.8876 -3.6661 H 0 0 0 0 0 0 -1.4603 6.7264 -0.8483 H 0 0 0 0 0 0 -2.6722 9.3554 -2.9537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 M END > ZINC03961119 > 32.2124 > 8.90507e-05 > 1 > ZINC03961119-2242 $$$$ ZINC03961129 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.8353 2.4765 -8.9370 C 0 0 0 0 0 0 5.1739 3.8905 -8.4421 C 0 0 0 0 0 0 4.0605 4.8930 -8.7799 C 0 0 0 0 0 0 5.4979 3.8978 -6.9544 C 0 0 0 0 0 0 6.7795 4.2811 -6.5099 C 0 0 0 0 0 0 7.0857 4.2906 -5.1351 C 0 0 0 0 0 0 6.1169 3.9120 -4.1768 C 0 0 0 0 0 0 4.8347 3.5330 -4.6297 C 0 0 0 0 0 0 4.5262 3.5235 -6.0034 C 0 0 0 0 0 0 6.3668 3.9175 -2.7221 C 0 0 0 0 0 0 7.4146 4.4384 -2.0515 C 0 0 0 0 0 0 7.5667 4.3685 -0.5902 C 0 0 0 0 0 0 6.8162 3.8436 0.2325 O 0 0 0 0 0 0 8.8188 5.0701 -0.3470 C 0 0 0 0 0 0 9.5035 5.3368 0.8505 C 0 0 0 0 0 0 10.7186 6.0534 0.7640 C 0 0 0 0 0 0 11.2174 6.4820 -0.4906 C 0 0 0 0 0 0 10.5079 6.2002 -1.6825 C 0 0 0 0 0 0 9.3001 5.4863 -1.5848 C 0 0 0 0 0 0 8.4710 5.1169 -2.6108 O 0 0 0 0 0 0 12.3931 7.1716 -0.5363 O 0 0 0 0 0 0 3.9404 2.0829 -8.4547 H 0 0 0 0 0 0 4.6615 2.4677 -10.0132 H 0 0 0 0 0 0 5.6536 1.7859 -8.7303 H 0 0 0 0 0 0 6.0684 4.2121 -8.9779 H 0 0 0 0 0 0 3.1220 4.6355 -8.2888 H 0 0 0 0 0 0 4.3346 5.8998 -8.4630 H 0 0 0 0 0 0 3.8733 4.9258 -9.8535 H 0 0 0 0 0 0 7.5391 4.5704 -7.2214 H 0 0 0 0 0 0 8.0810 4.5824 -4.8421 H 0 0 0 0 0 0 4.0711 3.2462 -3.9213 H 0 0 0 0 0 0 3.5377 3.2284 -6.3234 H 0 0 0 0 0 0 5.6144 3.4155 -2.1290 H 0 0 0 0 0 0 9.1110 5.0040 1.8007 H 0 0 0 0 0 0 11.2731 6.2771 1.6643 H 0 0 0 0 0 0 10.8710 6.5183 -2.6484 H 0 0 0 0 0 0 12.6595 7.4262 -1.4061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 M END > ZINC03961129 > 27.0095 > 7.11613e-05 > 1 > ZINC03961129-2243 $$$$ ZINC03962055 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.0481 -0.0542 5.9094 C 0 0 0 0 0 0 -0.2093 -0.9065 4.6678 C 0 0 0 0 0 0 0.6082 -2.0280 4.4468 C 0 0 0 0 0 0 0.4199 -2.7793 3.2757 C 0 0 0 0 0 0 -0.5662 -2.3872 2.3521 C 0 0 0 0 0 0 -1.3651 -1.3209 2.5829 N 0 0 0 0 0 0 -1.1844 -0.5979 3.7030 C 0 0 0 0 0 0 -0.7236 -3.1894 1.2131 N 0 0 0 0 0 0 -1.1616 -2.7785 0.0837 C 0 0 0 0 0 0 -1.4875 -1.4053 -0.3782 C 0 0 0 0 0 0 -2.8114 -1.1069 -0.8087 C 0 0 0 0 0 0 -3.1675 0.1970 -1.2129 C 0 0 0 0 0 0 -2.2053 1.2185 -1.2074 C 0 0 0 0 0 0 -0.8975 0.9067 -0.8127 C 0 0 0 0 0 0 -0.4843 -0.3929 -0.4027 C 0 0 0 0 0 0 0.9340 -0.2658 -0.1435 C 0 0 0 0 0 0 1.2424 1.0471 -0.3709 C 0 0 0 0 0 0 0.1711 1.7800 -0.7829 O 0 0 0 0 0 0 2.5803 1.6922 -0.2658 C 0 0 0 0 0 0 3.5946 0.7391 0.4041 C 0 0 0 0 0 0 3.4003 -0.7390 -0.0150 C 0 0 0 0 0 0 1.9748 -1.2609 0.2809 C 0 0 0 0 0 0 -3.7770 -2.0747 -0.8420 O 0 0 0 0 0 0 0.6566 0.7559 5.7204 H 0 0 0 0 0 0 -1.0025 0.3828 6.2057 H 0 0 0 0 0 0 0.3243 -0.6482 6.7446 H 0 0 0 0 0 0 1.3674 -2.3118 5.1606 H 0 0 0 0 0 0 1.0294 -3.6493 3.0829 H 0 0 0 0 0 0 -1.8390 0.2515 3.8314 H 0 0 0 0 0 0 -1.3422 -3.5385 -0.6801 H 0 0 0 0 0 0 -4.1747 0.4243 -1.5313 H 0 0 0 0 0 0 -2.4506 2.2241 -1.5113 H 0 0 0 0 0 0 2.9258 1.9458 -1.2683 H 0 0 0 0 0 0 2.5113 2.6287 0.2882 H 0 0 0 0 0 0 3.4579 0.7964 1.4848 H 0 0 0 0 0 0 4.6137 1.0723 0.2073 H 0 0 0 0 0 0 4.1374 -1.3761 0.4752 H 0 0 0 0 0 0 3.5916 -0.8221 -1.0858 H 0 0 0 0 0 0 1.8878 -1.4385 1.3519 H 0 0 0 0 0 0 1.8196 -2.2242 -0.2058 H 0 0 0 0 0 0 -4.6561 -1.7467 -0.9525 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 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 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03962055 > -11.8554 > 7.18739e-05 > 1 > ZINC03962055-2244 $$$$ ZINC03962070 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.9867 -1.1387 -4.2736 C 0 0 0 0 0 0 -3.8146 -2.4560 -3.5516 C 0 0 0 0 0 0 -4.7157 -3.5184 -3.7427 C 0 0 0 0 0 0 -4.4955 -4.7142 -3.0386 C 0 0 0 0 0 0 -3.3950 -4.7931 -2.1670 C 0 0 0 0 0 0 -2.5530 -3.6757 -2.0318 C 0 0 0 0 0 0 -2.7561 -2.5340 -2.7229 N 0 0 0 0 0 0 -1.4674 -3.7687 -1.1618 N 0 0 0 0 0 0 -1.2663 -2.9057 -0.2428 C 0 0 0 0 0 0 -2.1380 -1.7934 0.2168 C 0 0 0 0 0 0 -3.4868 -1.9956 0.6352 C 0 0 0 0 0 0 -4.2657 -0.9212 1.1095 C 0 0 0 0 0 0 -3.7226 0.3721 1.1705 C 0 0 0 0 0 0 -2.3986 0.5605 0.7544 C 0 0 0 0 0 0 -1.5693 -0.4908 0.2721 C 0 0 0 0 0 0 -0.3067 0.1382 -0.0410 C 0 0 0 0 0 0 -0.4575 1.4595 0.2793 C 0 0 0 0 0 0 -1.7025 1.7530 0.7505 O 0 0 0 0 0 0 0.5510 2.5438 0.1282 C 0 0 0 0 0 0 1.9435 1.9490 -0.1771 C 0 0 0 0 0 0 1.8824 0.7309 -1.1320 C 0 0 0 0 0 0 0.9716 -0.4067 -0.6108 C 0 0 0 0 0 0 -4.0830 -3.2249 0.6173 O 0 0 0 0 0 0 -3.0893 -0.9048 -4.8464 H 0 0 0 0 0 0 -4.8337 -1.1679 -4.9585 H 0 0 0 0 0 0 -4.1533 -0.3377 -3.5534 H 0 0 0 0 0 0 -5.5553 -3.4256 -4.4156 H 0 0 0 0 0 0 -5.1594 -5.5569 -3.1637 H 0 0 0 0 0 0 -3.1960 -5.7045 -1.6220 H 0 0 0 0 0 0 -0.3229 -2.9727 0.3045 H 0 0 0 0 0 0 -5.2845 -1.0970 1.4261 H 0 0 0 0 0 0 -4.3039 1.2069 1.5293 H 0 0 0 0 0 0 0.2447 3.1955 -0.6905 H 0 0 0 0 0 0 0.5864 3.1628 1.0252 H 0 0 0 0 0 0 2.3888 1.6142 0.7606 H 0 0 0 0 0 0 2.6052 2.7212 -0.5702 H 0 0 0 0 0 0 2.8836 0.3458 -1.3289 H 0 0 0 0 0 0 1.4971 1.0728 -2.0939 H 0 0 0 0 0 0 1.5020 -0.9686 0.1589 H 0 0 0 0 0 0 0.7681 -1.1090 -1.4205 H 0 0 0 0 0 0 -3.7198 -3.8111 -0.0344 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 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 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03962070 > -17.0097 > 0.000110013 > 1 > ZINC03962070-2245 $$$$ ZINC03962117 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.5420 -0.6542 -4.7366 C 0 0 0 0 0 0 5.2964 -0.2052 -4.0030 C 0 0 0 0 0 0 4.0310 -0.7004 -4.3605 C 0 0 0 0 0 0 2.9102 -0.2352 -3.6525 C 0 0 0 0 0 0 2.9919 0.6545 -2.6454 N 0 0 0 0 0 0 4.2077 1.1197 -2.2783 C 0 0 0 0 0 0 5.3798 0.7245 -2.9512 C 0 0 0 0 0 0 4.3521 2.0654 -1.2537 N 0 0 0 0 0 0 3.5773 2.1687 -0.2414 C 0 0 0 0 0 0 2.4537 1.3037 0.1998 C 0 0 0 0 0 0 1.1475 1.8581 0.3171 C 0 0 0 0 0 0 0.0488 1.0563 0.6916 C 0 0 0 0 0 0 0.2392 -0.3062 0.9686 C 0 0 0 0 0 0 1.5340 -0.8344 0.8814 C 0 0 0 0 0 0 2.6771 -0.0684 0.5148 C 0 0 0 0 0 0 3.7872 -0.9925 0.6080 C 0 0 0 0 0 0 3.2468 -2.1955 0.9705 C 0 0 0 0 0 0 1.8984 -2.1379 1.1527 O 0 0 0 0 0 0 3.9706 -3.4723 1.2213 C 0 0 0 0 0 0 5.4423 -3.3643 0.7648 C 0 0 0 0 0 0 6.0606 -1.9730 1.0479 C 0 0 0 0 0 0 5.2631 -0.8212 0.3927 C 0 0 0 0 0 0 0.9192 3.1835 0.0696 O 0 0 0 0 0 0 6.7832 0.0511 -5.5320 H 0 0 0 0 0 0 7.3914 -0.7091 -4.0553 H 0 0 0 0 0 0 6.4006 -1.6399 -5.1802 H 0 0 0 0 0 0 3.9089 -1.4130 -5.1622 H 0 0 0 0 0 0 1.9199 -0.5859 -3.9026 H 0 0 0 0 0 0 6.3332 1.1351 -2.6527 H 0 0 0 0 0 0 3.7392 3.0252 0.4172 H 0 0 0 0 0 0 -0.9435 1.4763 0.7722 H 0 0 0 0 0 0 -0.5834 -0.9419 1.2569 H 0 0 0 0 0 0 3.9353 -3.6902 2.2890 H 0 0 0 0 0 0 3.4727 -4.3002 0.7159 H 0 0 0 0 0 0 5.4806 -3.5294 -0.3128 H 0 0 0 0 0 0 6.0376 -4.1579 1.2166 H 0 0 0 0 0 0 7.0989 -1.9406 0.7157 H 0 0 0 0 0 0 6.0823 -1.8182 2.1276 H 0 0 0 0 0 0 5.4734 -0.8207 -0.6758 H 0 0 0 0 0 0 5.6077 0.1395 0.7763 H 0 0 0 0 0 0 0.0071 3.4133 -0.0194 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 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 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03962117 > -9.00873 > 9.22808e-05 > 1 > ZINC03962117-2246 $$$$ ZINC03962400 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.6264 -0.2935 4.2086 C 0 0 0 0 0 0 2.2740 -0.5536 2.9639 C 0 0 0 0 0 0 1.8355 -1.7017 2.3536 C 0 0 0 0 0 0 0.6320 -2.5108 3.3353 S 0 0 0 0 0 0 0.7122 -1.2575 4.5434 C 0 0 0 0 0 0 2.3209 -2.2612 1.0917 C 0 0 0 0 0 0 1.6931 -2.8701 0.1608 N 0 0 0 0 0 0 0.3173 -2.9621 0.1655 C 0 0 0 0 0 0 -0.5132 -4.0671 0.2895 C 0 0 0 0 0 0 -1.9092 -3.7132 0.2560 C 0 0 0 0 0 0 -2.1097 -2.3713 0.0536 C 0 0 0 0 0 0 -0.6170 -1.5029 -0.0876 S 0 0 0 0 0 0 -3.4330 -1.6910 -0.0617 C 0 0 0 0 0 0 -4.5576 -2.6945 -0.3612 C 0 0 0 0 0 0 -4.4375 -3.9425 0.5323 C 0 0 0 0 0 0 -3.0804 -4.6616 0.3726 C 0 0 0 0 0 0 -0.0201 -5.4768 0.4667 C 0 0 0 0 0 0 -0.6585 -6.3727 1.0091 O 0 0 0 0 0 0 1.1615 -5.7309 -0.0768 N 0 0 0 0 0 0 1.8531 0.5783 4.8061 H 0 0 0 0 0 0 3.0263 0.1081 2.5597 H 0 0 0 0 0 0 0.0824 -1.3161 5.4200 H 0 0 0 0 0 0 3.3959 -2.1237 0.9498 H 0 0 0 0 0 0 -3.6445 -1.1741 0.8749 H 0 0 0 0 0 0 -3.3982 -0.9250 -0.8371 H 0 0 0 0 0 0 -5.5313 -2.2193 -0.2389 H 0 0 0 0 0 0 -4.4923 -3.0053 -1.4049 H 0 0 0 0 0 0 -4.5430 -3.6265 1.5711 H 0 0 0 0 0 0 -5.2547 -4.6386 0.3416 H 0 0 0 0 0 0 -2.9508 -5.3371 1.2182 H 0 0 0 0 0 0 -3.1143 -5.2941 -0.5150 H 0 0 0 0 0 0 1.6562 -4.9357 -0.4605 H 0 0 0 0 0 0 1.5516 -6.6544 -0.0185 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03962400 > 8.55335 > 8.42303e-05 > 1 > ZINC03962400-2247 $$$$ ZINC03962425 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.1042 5.5044 0.1281 C 0 0 0 0 0 0 -5.6723 5.8669 -0.2915 C 0 0 1 0 0 0 -5.5966 5.7405 -1.3729 H 0 0 0 0 0 0 -5.3458 7.3447 0.0128 C 0 0 0 0 0 0 -3.9365 7.7545 -0.4617 C 0 0 0 0 0 0 -2.8851 6.7238 -0.1355 C 0 0 0 0 0 0 -3.2402 5.4510 0.2292 C 0 0 0 0 0 0 -1.8555 4.4539 0.5363 S 0 0 0 0 0 0 -0.7599 5.7609 0.1431 C 0 0 0 0 0 0 -1.4596 6.9156 -0.1745 C 0 0 0 0 0 0 -0.8157 8.2169 -0.5592 C 0 0 0 0 0 0 -1.3405 9.0610 -1.2788 O 0 0 0 0 0 0 0.3652 8.4450 -0.0024 N 0 0 0 0 0 0 0.5948 5.5192 0.2128 N 0 0 0 0 0 0 1.1866 4.8156 -0.6755 C 0 0 0 0 0 0 0.6899 4.2496 -1.9332 C 0 0 0 0 0 0 1.1426 3.2560 -2.7596 C 0 0 0 0 0 0 0.2370 3.1838 -3.8554 C 0 0 0 0 0 0 -0.7013 4.1491 -3.6292 C 0 0 0 0 0 0 -0.4335 4.8104 -2.4723 O 0 0 0 0 0 0 -4.6334 4.9299 0.3588 C 0 0 0 0 0 0 -7.8344 6.1364 -0.3783 H 0 0 0 0 0 0 -7.3363 4.4690 -0.1231 H 0 0 0 0 0 0 -7.2473 5.6265 1.2023 H 0 0 0 0 0 0 -5.4071 7.4976 1.0912 H 0 0 0 0 0 0 -6.0883 8.0077 -0.4323 H 0 0 0 0 0 0 -3.6820 8.7196 -0.0225 H 0 0 0 0 0 0 -3.9554 7.9125 -1.5406 H 0 0 0 0 0 0 0.7574 7.6886 0.5426 H 0 0 0 0 0 0 0.8496 9.3039 -0.1926 H 0 0 0 0 0 0 2.2396 4.5856 -0.4954 H 0 0 0 0 0 0 2.0204 2.6498 -2.5909 H 0 0 0 0 0 0 0.2682 2.5140 -4.7028 H 0 0 0 0 0 0 -1.5800 4.4889 -4.1593 H 0 0 0 0 0 0 -4.7017 3.9338 -0.0798 H 0 0 0 0 0 0 -4.8566 4.8134 1.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03962425 > 2_S_21_4_1_3 > 9.9067 > 7.19581e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03962425-2248 $$$$ ZINC03962434 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6540 1.5832 -1.3597 C 0 0 0 0 0 0 -0.1188 1.0853 -0.0093 C 0 0 2 0 0 0 -0.1967 -0.0032 0.0027 H 0 0 0 0 0 0 -0.9672 1.6103 1.1689 C 0 0 0 0 0 0 -0.4929 1.0696 2.5334 C 0 0 0 0 0 0 1.0072 1.0950 2.6851 C 0 0 0 0 0 0 1.8196 1.2640 1.5939 C 0 0 0 0 0 0 3.4987 1.2415 2.0253 S 0 0 0 0 0 0 3.1171 0.9724 3.7121 C 0 0 0 0 0 0 1.7447 0.9401 3.9108 C 0 0 0 0 0 0 1.0871 0.7260 5.2440 C 0 0 0 0 0 0 -0.0238 0.2269 5.3941 O 0 0 0 0 0 0 1.7660 1.1864 6.2851 N 0 0 0 0 0 0 4.1594 0.8545 4.6055 N 0 0 0 0 0 0 4.8782 -0.2019 4.6458 C 0 0 0 0 0 0 4.7384 -1.4803 3.9422 C 0 0 0 0 0 0 5.6017 -2.5127 3.6895 C 0 0 0 0 0 0 4.8673 -3.5020 2.9768 C 0 0 0 0 0 0 3.5996 -3.0105 2.8543 C 0 0 0 0 0 0 3.5041 -1.7896 3.4442 O 0 0 0 0 0 0 1.3691 1.4459 0.1821 C 0 0 0 0 0 0 -0.0694 1.1785 -2.1864 H 0 0 0 0 0 0 -1.6897 1.2768 -1.5093 H 0 0 0 0 0 0 -0.6163 2.6710 -1.4263 H 0 0 0 0 0 0 -0.9007 2.6991 1.1849 H 0 0 0 0 0 0 -2.0215 1.3707 1.0273 H 0 0 0 0 0 0 -0.8439 0.0438 2.6519 H 0 0 0 0 0 0 -0.9722 1.6433 3.3272 H 0 0 0 0 0 0 2.6924 1.5442 6.0934 H 0 0 0 0 0 0 1.3820 1.1012 7.2091 H 0 0 0 0 0 0 5.7459 -0.1777 5.3098 H 0 0 0 0 0 0 6.6413 -2.5478 3.9802 H 0 0 0 0 0 0 5.2189 -4.4530 2.6034 H 0 0 0 0 0 0 2.6867 -3.3760 2.4055 H 0 0 0 0 0 0 1.9880 0.8475 -0.4874 H 0 0 0 0 0 0 1.5339 2.4871 -0.0971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03962434 > 2_R_21_4_1_3 > 9.9067 > 0.00010497 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC03962434-2249 $$$$ ZINC03962648 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.5229 4.6721 -0.1242 C 0 0 0 0 0 0 3.9373 3.2704 -0.3485 C 0 0 1 0 0 0 4.1586 2.9738 -1.3752 H 0 0 0 0 0 0 4.5960 2.2229 0.5746 C 0 0 0 0 0 0 4.0752 0.7932 0.3218 C 0 0 0 0 0 0 2.5776 0.7351 0.1531 C 0 0 0 0 0 0 1.8539 1.8760 -0.0781 C 0 0 0 0 0 0 0.1605 1.5470 -0.2482 S 0 0 0 0 0 0 0.4184 -0.1731 -0.0399 C 0 0 0 0 0 0 1.7584 -0.4473 0.1922 C 0 0 0 0 0 0 2.3147 -1.8250 0.4155 C 0 0 0 0 0 0 3.4681 -2.1538 0.1567 O 0 0 0 0 0 0 1.4819 -2.6816 0.9890 N 0 0 0 0 0 0 -0.6730 -1.0142 -0.0874 N 0 0 0 0 0 0 -1.3222 -1.1994 -1.1717 C 0 0 0 0 0 0 -1.0322 -0.7592 -2.5366 C 0 0 0 0 0 0 -1.9448 -0.3621 -3.4814 C 0 0 0 0 0 0 -1.3503 -0.0280 -4.7349 C 0 0 0 0 0 0 0.0099 -0.1928 -4.7384 C 0 0 0 0 0 0 0.5889 -0.7692 -3.1992 S 0 0 0 0 0 0 2.4036 3.2602 -0.1830 C 0 0 0 0 0 0 4.3464 5.0189 0.8945 H 0 0 0 0 0 0 5.5995 4.6806 -0.2963 H 0 0 0 0 0 0 4.0760 5.3972 -0.8050 H 0 0 0 0 0 0 5.6814 2.2399 0.4715 H 0 0 0 0 0 0 4.3832 2.4918 1.6102 H 0 0 0 0 0 0 4.3978 0.1496 1.1409 H 0 0 0 0 0 0 4.5489 0.3949 -0.5762 H 0 0 0 0 0 0 0.5322 -2.3591 1.1238 H 0 0 0 0 0 0 1.7853 -3.6180 1.1880 H 0 0 0 0 0 0 -2.2461 -1.7786 -1.0975 H 0 0 0 0 0 0 -3.0100 -0.2926 -3.3153 H 0 0 0 0 0 0 -1.9342 0.3141 -5.5777 H 0 0 0 0 0 0 0.7097 -0.0168 -5.5432 H 0 0 0 0 0 0 1.9342 3.7862 -1.0152 H 0 0 0 0 0 0 2.1274 3.8064 0.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03962648 > 2_S_21_4_1_3 > 7.98976 > 6.75046e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03962648-2250 $$$$ ZINC03962706 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8777 -6.4494 0.2940 C 0 0 0 0 0 0 0.2655 -5.0861 0.6470 C 0 0 2 0 0 0 0.3324 -4.9572 1.7287 H 0 0 0 0 0 0 -1.2302 -5.0188 0.2739 C 0 0 0 0 0 0 -1.8928 -3.6837 0.6735 C 0 0 0 0 0 0 -1.0273 -2.4809 0.3850 C 0 0 0 0 0 0 0.3013 -2.6331 0.0817 C 0 0 0 0 0 0 1.0894 -1.1111 -0.1733 S 0 0 0 0 0 0 -0.4005 -0.2329 0.0998 C 0 0 0 0 0 0 -1.4329 -1.0994 0.4306 C 0 0 0 0 0 0 -2.8286 -0.6555 0.7729 C 0 0 0 0 0 0 -3.8319 -1.3463 0.6298 O 0 0 0 0 0 0 -2.9161 0.5461 1.3247 N 0 0 0 0 0 0 -0.3772 1.1430 0.0127 N 0 0 0 0 0 0 -0.1885 1.7343 -1.1035 C 0 0 0 0 0 0 -0.1170 1.1947 -2.4617 C 0 0 0 0 0 0 0.6969 1.6327 -3.4760 C 0 0 0 0 0 0 0.5041 0.9249 -4.7000 C 0 0 0 0 0 0 -0.4704 -0.0342 -4.6111 C 0 0 0 0 0 0 -1.1768 -0.0833 -3.0189 S 0 0 0 0 0 0 1.0406 -3.9265 -0.0095 C 0 0 0 0 0 0 1.9255 -6.4976 0.5919 H 0 0 0 0 0 0 0.3542 -7.2592 0.8031 H 0 0 0 0 0 0 0.8271 -6.6430 -0.7780 H 0 0 0 0 0 0 -1.3198 -5.1377 -0.8069 H 0 0 0 0 0 0 -1.7818 -5.8482 0.7176 H 0 0 0 0 0 0 -2.8479 -3.6102 0.1537 H 0 0 0 0 0 0 -2.1291 -3.7056 1.7377 H 0 0 0 0 0 0 -2.0588 1.0826 1.3637 H 0 0 0 0 0 0 -3.8120 0.9070 1.5997 H 0 0 0 0 0 0 -0.0584 2.8190 -1.0682 H 0 0 0 0 0 0 1.4245 2.4256 -3.3807 H 0 0 0 0 0 0 1.0775 1.1435 -5.5897 H 0 0 0 0 0 0 -0.8220 -0.7130 -5.3753 H 0 0 0 0 0 0 1.2141 -4.1484 -1.0631 H 0 0 0 0 0 0 2.0249 -3.8274 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 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 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 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 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 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03962706 > 2_R_21_4_1_3 > 8.2982 > 0.00012072 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC03962706-2251 $$$$ ZINC03963037 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8267 3.7109 -1.9808 C 0 0 0 0 0 0 -3.5532 3.0625 -1.4780 C 0 0 0 0 0 0 -2.3000 3.5886 -1.8437 C 0 0 0 0 0 0 -1.1202 2.9804 -1.3778 C 0 0 0 0 0 0 -1.1756 1.8459 -0.5358 C 0 0 0 0 0 0 -2.4394 1.3071 -0.1800 C 0 0 0 0 0 0 -3.6186 1.9221 -0.6533 C 0 0 0 0 0 0 -2.5603 0.0827 0.7156 C 0 0 0 0 0 0 0.0834 1.2432 -0.0486 C 0 0 0 0 0 0 0.9901 1.8636 0.6267 N 0 0 0 0 0 0 0.7673 3.1494 1.0051 N 0 0 0 0 0 0 1.6404 3.9151 1.6764 C 0 0 0 0 0 0 2.7745 3.5445 1.9788 O 0 0 0 0 0 0 1.1790 5.2868 1.9944 C 0 0 0 0 0 0 1.9879 6.3192 2.3700 C 0 0 0 0 0 0 1.0732 7.3994 2.5442 C 0 0 0 0 0 0 -0.1863 7.0499 2.3013 N 0 0 0 0 0 0 -0.1186 5.7452 1.9668 N 0 0 0 0 0 0 -0.9472 5.2030 1.7691 H 0 0 0 0 0 0 1.3706 8.8089 2.9542 C 0 0 0 0 0 0 -5.1458 3.2416 -2.9117 H 0 0 0 0 0 0 -5.6307 3.6081 -1.2513 H 0 0 0 0 0 0 -4.6775 4.7751 -2.1667 H 0 0 0 0 0 0 -2.2378 4.4545 -2.4879 H 0 0 0 0 0 0 -0.1638 3.3866 -1.6781 H 0 0 0 0 0 0 -4.5839 1.5173 -0.3832 H 0 0 0 0 0 0 -2.0620 0.2527 1.6708 H 0 0 0 0 0 0 -3.6029 -0.1584 0.9248 H 0 0 0 0 0 0 -2.1077 -0.7871 0.2384 H 0 0 0 0 0 0 0.2459 0.1878 -0.2697 H 0 0 0 0 0 0 -0.1211 3.5309 0.7250 H 0 0 0 0 0 0 3.0608 6.2951 2.4954 H 0 0 0 0 0 0 0.8521 9.0631 3.8786 H 0 0 0 0 0 0 2.4378 8.9554 3.1190 H 0 0 0 0 0 0 1.0509 9.5137 2.1869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03963037 > 23.2909 > 6.76968e-05 > 1 > ZINC03963037-2252 $$$$ ZINC03963228 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6366 -5.2655 -1.3920 C 0 0 0 0 0 0 2.9945 -5.2578 -0.0341 C 0 0 0 0 0 0 1.7439 -5.8907 0.2433 C 0 0 0 0 0 0 1.3616 -5.7847 1.5542 C 0 0 0 0 0 0 2.5340 -4.9098 2.4957 S 0 0 0 0 0 0 3.5333 -4.6670 1.0886 C 0 0 0 0 0 0 4.7568 -3.9079 1.2338 C 0 0 0 0 0 0 4.9965 -2.7731 0.6737 N 0 0 0 0 0 0 3.9915 -2.1704 -0.0120 N 0 0 0 0 0 0 4.1161 -1.0440 -0.7272 C 0 0 0 0 0 0 5.1659 -0.4113 -0.8327 O 0 0 0 0 0 0 2.8459 -0.5443 -1.3560 C 0 0 0 0 0 0 1.8389 -1.4376 -1.7952 C 0 0 0 0 0 0 0.6602 -0.9453 -2.3889 C 0 0 0 0 0 0 0.4742 0.4391 -2.5580 C 0 0 0 0 0 0 1.4945 1.3390 -2.1545 C 0 0 0 0 0 0 2.6653 0.8425 -1.5515 C 0 0 0 0 0 0 1.3614 2.6969 -2.3331 O 0 0 0 0 0 0 0.3425 3.0709 -3.2532 C 0 0 0 0 0 0 -0.9388 2.2800 -2.9466 C 0 0 0 0 0 0 -0.6952 0.8892 -3.1271 O 0 0 0 0 0 0 4.6865 -5.5537 -1.3316 H 0 0 0 0 0 0 3.1471 -5.9714 -2.0633 H 0 0 0 0 0 0 3.5947 -4.2842 -1.8634 H 0 0 0 0 0 0 1.1756 -6.4051 -0.5193 H 0 0 0 0 0 0 0.4716 -6.1745 2.0288 H 0 0 0 0 0 0 5.5233 -4.3538 1.8685 H 0 0 0 0 0 0 3.0912 -2.6198 0.0564 H 0 0 0 0 0 0 1.9572 -2.5054 -1.6882 H 0 0 0 0 0 0 -0.1095 -1.6292 -2.7147 H 0 0 0 0 0 0 3.4369 1.5340 -1.2423 H 0 0 0 0 0 0 0.1601 4.1417 -3.1618 H 0 0 0 0 0 0 0.6787 2.8856 -4.2744 H 0 0 0 0 0 0 -1.2753 2.4679 -1.9260 H 0 0 0 0 0 0 -1.7439 2.5870 -3.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03963228 > 21.0686 > 9.39316e-05 > 1 > ZINC03963228-2253 $$$$ ZINC03963552 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.5809 5.8040 0.8978 C 0 0 0 0 0 0 -5.4820 4.7696 1.2108 C 0 0 0 0 0 0 -5.1370 3.4256 0.9575 C 0 0 0 0 0 0 -3.8731 3.1075 0.3950 C 0 0 0 0 0 0 -2.9886 4.1607 0.0636 C 0 0 0 0 0 0 -3.3365 5.4985 0.3201 C 0 0 0 0 0 0 -2.0454 6.9793 -0.1398 Br 0 0 0 0 0 0 -3.5073 1.7007 0.1114 C 0 0 0 0 0 0 -2.3625 1.1426 0.3215 N 0 0 0 0 0 0 -1.3937 1.7985 1.0109 N 0 0 0 0 0 0 -0.1360 1.3567 1.1561 C 0 0 0 0 0 0 0.2793 0.3126 0.6557 O 0 0 0 0 0 0 0.8048 2.2393 1.9893 C 0 0 0 0 0 0 1.9543 2.7905 1.1188 C 0 0 0 0 0 0 2.9176 3.6621 1.9430 C 0 0 0 0 0 0 3.4727 2.8876 3.1490 C 0 0 0 0 0 0 2.3387 2.3263 4.0217 C 0 0 0 0 0 0 1.3769 1.4582 3.1918 C 0 0 0 0 0 0 -6.0374 2.4464 1.2707 O 0 0 0 0 0 0 -4.8439 6.8338 1.0918 H 0 0 0 0 0 0 -6.4384 5.0213 1.6454 H 0 0 0 0 0 0 -2.0390 3.9506 -0.4075 H 0 0 0 0 0 0 -4.2932 1.0763 -0.3155 H 0 0 0 0 0 0 -1.6714 2.6640 1.4450 H 0 0 0 0 0 0 0.2347 3.0852 2.3756 H 0 0 0 0 0 0 2.5074 1.9628 0.6702 H 0 0 0 0 0 0 1.5514 3.3712 0.2878 H 0 0 0 0 0 0 2.4000 4.5581 2.2881 H 0 0 0 0 0 0 3.7390 4.0049 1.3125 H 0 0 0 0 0 0 4.1168 3.5355 3.7447 H 0 0 0 0 0 0 4.1018 2.0681 2.7977 H 0 0 0 0 0 0 1.7888 3.1477 4.4827 H 0 0 0 0 0 0 2.7567 1.7381 4.8397 H 0 0 0 0 0 0 0.5654 1.0970 3.8251 H 0 0 0 0 0 0 1.9040 0.5695 2.8389 H 0 0 0 0 0 0 -6.8483 2.7566 1.6446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03963552 > 22.8458 > 0.000104378 > 1 > ZINC03963552-2254 $$$$ ZINC03963666 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.2237 7.5146 -1.7804 C 0 0 0 0 0 0 2.9569 8.6804 -2.1092 C 0 0 0 0 0 0 4.3687 8.6662 -2.1068 C 0 0 0 0 0 0 5.0076 7.4615 -1.7686 C 0 0 0 0 0 0 4.3006 6.3063 -1.4428 C 0 0 0 0 0 0 2.8882 6.3127 -1.4431 C 0 0 0 0 0 0 5.3009 5.2662 -1.1513 C 0 0 0 0 0 0 5.1676 4.0299 -0.8034 N 0 0 0 0 0 0 3.9344 3.4839 -0.6484 N 0 0 0 0 0 0 3.7150 2.2109 -0.2901 C 0 0 0 0 0 0 4.6153 1.4054 -0.0644 O 0 0 0 0 0 0 2.2466 1.7784 -0.1668 C 0 0 0 0 0 0 1.9241 1.3287 1.2744 C 0 0 0 0 0 0 0.4614 0.8710 1.4087 C 0 0 0 0 0 0 0.1356 -0.2468 0.4053 C 0 0 0 0 0 0 0.4587 0.1837 -1.0345 C 0 0 0 0 0 0 1.9215 0.6434 -1.1615 C 0 0 0 0 0 0 6.6146 5.9386 -1.3419 C 0 0 0 0 0 0 7.7252 5.4330 -1.2009 O 0 0 0 0 0 0 6.3804 7.2068 -1.6984 N 0 0 0 0 0 0 1.1430 7.5462 -1.7881 H 0 0 0 0 0 0 2.4318 9.5903 -2.3646 H 0 0 0 0 0 0 4.9333 9.5532 -2.3569 H 0 0 0 0 0 0 2.3047 5.4411 -1.1972 H 0 0 0 0 0 0 3.1531 4.0921 -0.8187 H 0 0 0 0 0 0 1.6112 2.6319 -0.4062 H 0 0 0 0 0 0 2.1228 2.1405 1.9755 H 0 0 0 0 0 0 2.5873 0.5107 1.5634 H 0 0 0 0 0 0 -0.2068 1.7176 1.2457 H 0 0 0 0 0 0 0.2740 0.5223 2.4251 H 0 0 0 0 0 0 0.7102 -1.1400 0.6559 H 0 0 0 0 0 0 -0.9157 -0.5260 0.4849 H 0 0 0 0 0 0 0.2695 -0.6437 -1.7197 H 0 0 0 0 0 0 -0.2096 0.9915 -1.3354 H 0 0 0 0 0 0 2.5845 -0.2056 -0.9829 H 0 0 0 0 0 0 2.1183 0.9705 -2.1834 H 0 0 0 0 0 0 7.0986 7.8878 -1.8907 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 M END > ZINC03963666 > 56.0907 > 8.365e-05 > 1 > ZINC03963666-2255 $$$$ ZINC03963684 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.1753 5.8461 -0.6038 C 0 0 0 0 0 0 -4.3854 6.2636 -0.0244 C 0 0 0 0 0 0 -5.3142 5.3044 0.4200 C 0 0 0 0 0 0 -5.0453 3.9211 0.3050 C 0 0 0 0 0 0 -3.8176 3.4963 -0.2784 C 0 0 0 0 0 0 -2.8991 4.4729 -0.7362 C 0 0 0 0 0 0 -3.5054 2.0639 -0.4864 C 0 0 0 0 0 0 -2.3957 1.4757 -0.1944 N 0 0 0 0 0 0 -1.4313 2.1359 0.4982 N 0 0 0 0 0 0 -0.2115 1.6403 0.7528 C 0 0 0 0 0 0 0.1741 0.5453 0.3466 O 0 0 0 0 0 0 0.7256 2.5255 1.5875 C 0 0 0 0 0 0 1.9799 2.9169 0.7769 C 0 0 0 0 0 0 2.9396 3.7865 1.6076 C 0 0 0 0 0 0 3.3359 3.0818 2.9148 C 0 0 0 0 0 0 2.0964 2.6794 3.7298 C 0 0 0 0 0 0 1.1388 1.8131 2.8932 C 0 0 0 0 0 0 -6.0585 2.9709 0.8012 N 0 3 0 0 0 0 -7.2248 3.1777 0.4850 O 0 0 0 0 0 0 -5.6955 2.0575 1.5336 O 0 5 0 0 0 0 -2.4651 6.5790 -0.9612 H 0 0 0 0 0 0 -4.6061 7.3178 0.0717 H 0 0 0 0 0 0 -6.2474 5.6281 0.8595 H 0 0 0 0 0 0 -1.9788 4.1688 -1.2171 H 0 0 0 0 0 0 -4.2925 1.4499 -0.9263 H 0 0 0 0 0 0 -1.6833 3.0456 0.8512 H 0 0 0 0 0 0 0.1932 3.4394 1.8538 H 0 0 0 0 0 0 2.5015 2.0166 0.4460 H 0 0 0 0 0 0 1.6905 3.4495 -0.1299 H 0 0 0 0 0 0 2.4674 4.7432 1.8347 H 0 0 0 0 0 0 3.8326 4.0145 1.0242 H 0 0 0 0 0 0 3.9793 3.7314 3.5095 H 0 0 0 0 0 0 3.9253 2.1926 2.6853 H 0 0 0 0 0 0 1.5771 3.5741 4.0754 H 0 0 0 0 0 0 2.4016 2.1357 4.6248 H 0 0 0 0 0 0 0.2545 1.5661 3.4823 H 0 0 0 0 0 0 1.6215 0.8621 2.6591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03963684 > 34.9242 > 0.000110454 > 1 > ZINC03963684-2256 $$$$ ZINC03963807 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7856 1.8783 0.2716 C 0 0 0 0 0 0 3.7087 3.3974 0.3514 C 0 0 0 0 0 0 4.8294 4.1488 0.2452 C 0 0 0 0 0 0 6.2295 3.6708 0.1227 C 0 0 2 0 0 0 6.4969 2.9031 0.8467 H 0 0 0 0 0 0 7.1556 4.8549 -0.0034 C 0 0 1 0 0 0 8.0514 4.8549 0.6152 H 0 0 0 0 0 0 7.0795 3.8245 -1.1212 C 0 0 0 0 0 0 6.4609 4.1711 -2.4686 C 0 0 0 0 0 0 8.2473 2.8772 -1.3211 C 0 0 0 0 0 0 6.3242 6.1218 0.0663 C 0 0 0 0 0 0 4.8935 5.6254 0.2396 C 0 0 0 0 0 0 3.9436 6.4052 0.3218 O 0 0 0 0 0 0 2.4307 3.9453 0.4511 N 0 0 0 0 0 0 1.3727 3.5476 1.1935 C 0 0 0 0 0 0 1.4812 2.6297 2.2632 C 0 0 0 0 0 0 0.3497 2.2909 3.0305 C 0 0 0 0 0 0 -0.8976 2.8768 2.7438 C 0 0 0 0 0 0 -1.0135 3.8032 1.6903 C 0 0 0 0 0 0 0.1159 4.1384 0.9177 C 0 0 0 0 0 0 -0.0049 5.0105 -0.0968 N 0 0 0 0 0 0 4.3934 1.5796 -0.5833 H 0 0 0 0 0 0 4.2473 1.4691 1.1703 H 0 0 0 0 0 0 2.8065 1.4167 0.1411 H 0 0 0 0 0 0 5.6188 4.8546 -2.3723 H 0 0 0 0 0 0 7.2017 4.6427 -3.1149 H 0 0 0 0 0 0 6.0998 3.2674 -2.9605 H 0 0 0 0 0 0 7.9125 1.9559 -1.7990 H 0 0 0 0 0 0 9.0099 3.3387 -1.9493 H 0 0 0 0 0 0 8.7050 2.6173 -0.3660 H 0 0 0 0 0 0 6.6183 6.7273 0.9231 H 0 0 0 0 0 0 6.4308 6.7078 -0.8461 H 0 0 0 0 0 0 2.3738 4.9482 0.2863 H 0 0 0 0 0 0 2.4331 2.1937 2.5207 H 0 0 0 0 0 0 0.4432 1.5892 3.8466 H 0 0 0 0 0 0 -1.7647 2.6220 3.3356 H 0 0 0 0 0 0 -1.9737 4.2523 1.4838 H 0 0 0 0 0 0 0.6990 4.9185 -0.8163 H 0 0 0 0 0 0 -0.9302 5.1949 -0.4516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03963807 > 4_R_3_8_6_5 > 6_S_8_4_11_7 > 30.1229 > 9.5098e-05 > 1 > 4_R_3_8_6_5 > 6_S_8_4_11_7 > 4_R_3_8_6_5 > 6_S_8_4_11_7 > ZINC03963807-2257 $$$$ ZINC03963873 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.2722 -1.9765 -1.1080 C 0 0 0 0 0 0 6.8960 -0.5441 -0.7910 C 0 0 0 0 0 0 7.3446 0.5060 -1.6179 C 0 0 0 0 0 0 6.9984 1.8381 -1.3200 C 0 0 0 0 0 0 6.1911 2.1311 -0.2024 C 0 0 0 0 0 0 5.7649 1.0798 0.6398 C 0 0 0 0 0 0 6.1100 -0.2526 0.3424 C 0 0 0 0 0 0 5.8604 3.4557 0.0741 N 0 0 0 0 0 0 4.6693 3.9267 0.0330 C 0 0 0 0 0 0 3.3822 3.3402 -0.4671 C 0 0 0 0 0 0 3.3206 2.2372 -1.2567 C 0 0 0 0 0 0 2.0617 1.7165 -1.7890 C 0 0 0 0 0 0 1.9973 0.5444 -2.5663 C 0 0 0 0 0 0 0.7516 0.0925 -3.0439 C 0 0 0 0 0 0 -0.4245 0.8090 -2.7436 C 0 0 0 0 0 0 -0.3652 1.9830 -1.9620 C 0 0 0 0 0 0 0.8883 2.4299 -1.4859 C 0 0 0 0 0 0 1.0037 3.6002 -0.6995 N 0 0 0 0 0 0 2.1454 4.1007 -0.1878 C 0 0 0 0 0 0 2.0806 5.1359 0.4721 O 0 0 0 0 0 0 -1.6394 2.7446 -1.6447 C 0 0 0 0 0 0 8.2065 -2.2377 -0.6106 H 0 0 0 0 0 0 6.4982 -2.6663 -0.7705 H 0 0 0 0 0 0 7.4030 -2.1169 -2.1813 H 0 0 0 0 0 0 7.9601 0.2974 -2.4807 H 0 0 0 0 0 0 7.3495 2.6382 -1.9553 H 0 0 0 0 0 0 5.1681 1.2930 1.5146 H 0 0 0 0 0 0 5.7727 -1.0468 0.9923 H 0 0 0 0 0 0 4.5333 4.9272 0.4523 H 0 0 0 0 0 0 4.2014 1.6975 -1.5572 H 0 0 0 0 0 0 2.8970 -0.0082 -2.7962 H 0 0 0 0 0 0 0.6982 -0.8062 -3.6414 H 0 0 0 0 0 0 -1.3724 0.4492 -3.1175 H 0 0 0 0 0 0 0.1637 4.1166 -0.4990 H 0 0 0 0 0 0 -1.7938 2.7960 -0.5665 H 0 0 0 0 0 0 -1.5843 3.7598 -2.0386 H 0 0 0 0 0 0 -2.5117 2.2612 -2.0853 H 0 0 0 0 0 0 1 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 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 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 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 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963873 > 17.5551 > 9.95147e-05 > 1 > ZINC03963873-2258 $$$$ ZINC03963876 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5811 -1.3785 1.7536 C 0 0 0 0 0 0 -0.5807 -1.0740 0.8308 C 0 0 0 0 0 0 -1.9041 -1.1372 1.3092 C 0 0 0 0 0 0 -2.9791 -0.8444 0.4493 C 0 0 0 0 0 0 -2.7426 -0.4976 -0.8974 C 0 0 0 0 0 0 -1.4162 -0.4557 -1.3897 C 0 0 0 0 0 0 -0.3409 -0.7270 -0.5136 C 0 0 0 0 0 0 -1.1674 -0.1191 -2.7204 N 0 0 0 0 0 0 -0.7054 -0.9331 -3.5956 C 0 0 0 0 0 0 -0.4720 -2.4149 -3.5564 C 0 0 0 0 0 0 -0.9853 -3.2290 -2.5980 C 0 0 0 0 0 0 -0.7963 -4.6790 -2.6100 C 0 0 0 0 0 0 -1.2879 -5.5188 -1.5917 C 0 0 0 0 0 0 -1.0637 -6.9085 -1.6641 C 0 0 0 0 0 0 -0.3490 -7.4545 -2.7502 C 0 0 0 0 0 0 0.1452 -6.6132 -3.7674 C 0 0 0 0 0 0 -0.0810 -5.2244 -3.6900 C 0 0 0 0 0 0 0.3988 -4.3494 -4.6908 N 0 0 0 0 0 0 0.2476 -3.0098 -4.7038 C 0 0 0 0 0 0 0.7163 -2.3829 -5.6517 O 0 0 0 0 0 0 -3.9159 -0.1816 -1.8072 C 0 0 0 0 0 0 0.8919 -2.4168 1.6365 H 0 0 0 0 0 0 1.4325 -0.7364 1.5262 H 0 0 0 0 0 0 0.3075 -1.2162 2.7964 H 0 0 0 0 0 0 -2.1012 -1.4008 2.3384 H 0 0 0 0 0 0 -3.9886 -0.8845 0.8314 H 0 0 0 0 0 0 0.6739 -0.6742 -0.8805 H 0 0 0 0 0 0 -0.3974 -0.4904 -4.5466 H 0 0 0 0 0 0 -1.5824 -2.8547 -1.7854 H 0 0 0 0 0 0 -1.8337 -5.1019 -0.7573 H 0 0 0 0 0 0 -1.4401 -7.5559 -0.8849 H 0 0 0 0 0 0 -0.1793 -8.5204 -2.8021 H 0 0 0 0 0 0 0.6926 -7.0396 -4.5953 H 0 0 0 0 0 0 0.8971 -4.7461 -5.4707 H 0 0 0 0 0 0 -4.8633 -0.2151 -1.2698 H 0 0 0 0 0 0 -3.8022 0.8160 -2.2324 H 0 0 0 0 0 0 -3.9610 -0.8996 -2.6261 H 0 0 0 0 0 0 1 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 21 1 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 9 10 1 0 0 0 9 28 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 29 1 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 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 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963876 > 17.7809 > 7.69387e-05 > 1 > ZINC03963876-2259 $$$$ ZINC03963895 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0797 -7.6682 6.7692 C 0 0 0 0 0 0 0.0922 -6.7843 5.5390 C 0 0 0 0 0 0 0.1011 -7.3632 4.2515 C 0 0 0 0 0 0 0.1120 -6.5444 3.1046 C 0 0 0 0 0 0 0.1121 -5.1435 3.2516 C 0 0 0 0 0 0 0.0978 -4.5629 4.5310 C 0 0 0 0 0 0 0.0895 -5.3801 5.6780 C 0 0 0 0 0 0 0.1025 -3.1023 4.6021 C 0 0 0 0 0 0 0.1537 -2.3149 3.4966 C 0 0 0 0 0 0 0.1336 -2.9431 2.1574 C 0 0 0 0 0 0 0.1221 -4.2908 2.1246 N 0 0 0 0 0 0 0.1324 -2.3372 1.0878 O 0 0 0 0 0 0 0.0971 -0.8162 3.5441 C 0 0 0 0 0 0 0.2238 0.0123 4.5134 N 0 0 0 0 0 0 0.6298 -0.3397 5.8003 C 0 0 0 0 0 0 1.9669 -0.7295 6.0391 C 0 0 0 0 0 0 2.3862 -1.0849 7.3347 C 0 0 0 0 0 0 1.4742 -1.0397 8.4052 C 0 0 0 0 0 0 0.1460 -0.6317 8.1800 C 0 0 0 0 0 0 -0.2803 -0.2747 6.8831 C 0 0 0 0 0 0 -1.7151 0.1688 6.6616 C 0 0 0 0 0 0 -0.9466 -7.8864 7.0654 H 0 0 0 0 0 0 0.5903 -8.6123 6.5768 H 0 0 0 0 0 0 0.5820 -7.1800 7.6050 H 0 0 0 0 0 0 0.1000 -8.4379 4.1383 H 0 0 0 0 0 0 0.1203 -6.9981 2.1244 H 0 0 0 0 0 0 0.0818 -4.9295 6.6603 H 0 0 0 0 0 0 0.0377 -2.6953 5.5954 H 0 0 0 0 0 0 0.1173 -4.7117 1.2099 H 0 0 0 0 0 0 -0.0617 -0.3765 2.5558 H 0 0 0 0 0 0 2.6754 -0.7594 5.2241 H 0 0 0 0 0 0 3.4091 -1.3861 7.5064 H 0 0 0 0 0 0 1.7958 -1.3080 9.4012 H 0 0 0 0 0 0 -0.5435 -0.5893 9.0104 H 0 0 0 0 0 0 -2.2223 -0.5207 5.9868 H 0 0 0 0 0 0 -2.2744 0.2065 7.5962 H 0 0 0 0 0 0 -1.7352 1.1629 6.2140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963895 > 16.957 > 0.000153693 > 1 > ZINC03963895-2260 $$$$ ZINC03963904 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.3193 2.1307 -2.9105 C 0 0 0 0 0 0 6.8965 1.5840 -1.5589 C 0 0 0 0 0 0 7.1750 0.2396 -1.2334 C 0 0 0 0 0 0 6.7957 -0.2830 0.0174 C 0 0 0 0 0 0 6.1425 0.5398 0.9534 C 0 0 0 0 0 0 5.8623 1.8817 0.6345 C 0 0 0 0 0 0 6.2203 2.4081 -0.6270 C 0 0 0 0 0 0 5.9402 3.7395 -0.9336 N 0 0 0 0 0 0 4.7623 4.2013 -1.1369 C 0 0 0 0 0 0 3.4335 3.5201 -1.2841 C 0 0 0 0 0 0 3.2935 2.1841 -1.4830 C 0 0 0 0 0 0 1.9922 1.5477 -1.6850 C 0 0 0 0 0 0 1.8483 0.1566 -1.8464 C 0 0 0 0 0 0 0.5655 -0.3947 -2.0317 C 0 0 0 0 0 0 -0.5686 0.4420 -2.0538 C 0 0 0 0 0 0 -0.4297 1.8372 -1.8898 C 0 0 0 0 0 0 0.8608 2.3828 -1.7038 C 0 0 0 0 0 0 1.0560 3.7737 -1.5357 N 0 0 0 0 0 0 2.2387 4.3894 -1.3410 C 0 0 0 0 0 0 2.2424 5.6129 -1.2204 O 0 0 0 0 0 0 -1.6592 2.7270 -1.9143 C 0 0 0 0 0 0 7.8639 1.3882 -3.4934 H 0 0 0 0 0 0 6.4441 2.4397 -3.4820 H 0 0 0 0 0 0 7.9658 2.9987 -2.7781 H 0 0 0 0 0 0 7.6862 -0.3970 -1.9407 H 0 0 0 0 0 0 7.0152 -1.3121 0.2624 H 0 0 0 0 0 0 5.8607 0.1450 1.9185 H 0 0 0 0 0 0 5.3675 2.5088 1.3618 H 0 0 0 0 0 0 4.6784 5.2896 -1.1978 H 0 0 0 0 0 0 4.1370 1.5186 -1.5278 H 0 0 0 0 0 0 2.7157 -0.4877 -1.8275 H 0 0 0 0 0 0 0.4512 -1.4619 -2.1563 H 0 0 0 0 0 0 -1.5459 0.0037 -2.1969 H 0 0 0 0 0 0 0.2453 4.3691 -1.5648 H 0 0 0 0 0 0 -1.7577 3.2665 -0.9719 H 0 0 0 0 0 0 -1.5888 3.4516 -2.7261 H 0 0 0 0 0 0 -2.5687 2.1444 -2.0633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963904 > 14.848 > 0.000105493 > 1 > ZINC03963904-2261 $$$$ ZINC03963905 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.2327 0.2008 -2.8633 C 0 0 0 0 0 0 7.3976 0.5069 -1.6373 C 0 0 0 0 0 0 6.9779 -0.5363 -0.7867 C 0 0 0 0 0 0 6.2115 -0.2465 0.3584 C 0 0 0 0 0 0 5.8538 1.0836 0.6504 C 0 0 0 0 0 0 6.2487 2.1312 -0.2112 C 0 0 0 0 0 0 7.0362 1.8381 -1.3434 C 0 0 0 0 0 0 5.9043 3.4534 0.0593 N 0 0 0 0 0 0 4.7077 3.9104 0.0199 C 0 0 0 0 0 0 3.4246 3.3053 -0.4682 C 0 0 0 0 0 0 3.3700 2.1921 -1.2439 C 0 0 0 0 0 0 2.1138 1.6530 -1.7643 C 0 0 0 0 0 0 2.0573 0.4716 -2.5279 C 0 0 0 0 0 0 0.8141 0.0021 -2.9944 C 0 0 0 0 0 0 -0.3677 0.7105 -2.6970 C 0 0 0 0 0 0 -0.3164 1.8940 -1.9293 C 0 0 0 0 0 0 0.9348 2.3585 -1.4641 C 0 0 0 0 0 0 1.0424 3.5389 -0.6919 N 0 0 0 0 0 0 2.1815 4.0566 -0.1916 C 0 0 0 0 0 0 2.1093 5.0988 0.4565 O 0 0 0 0 0 0 -1.5965 2.6468 -1.6148 C 0 0 0 0 0 0 7.5887 0.0539 -3.7305 H 0 0 0 0 0 0 8.9188 1.0204 -3.0792 H 0 0 0 0 0 0 8.8254 -0.7026 -2.7169 H 0 0 0 0 0 0 7.2497 -1.5597 -1.0024 H 0 0 0 0 0 0 5.9010 -1.0441 1.0170 H 0 0 0 0 0 0 5.2715 1.2979 1.5347 H 0 0 0 0 0 0 7.3569 2.6417 -1.9907 H 0 0 0 0 0 0 4.5629 4.9132 0.4307 H 0 0 0 0 0 0 4.2542 1.6568 -1.5418 H 0 0 0 0 0 0 2.9613 -0.0750 -2.7555 H 0 0 0 0 0 0 0.7667 -0.9040 -3.5813 H 0 0 0 0 0 0 -1.3137 0.3372 -3.0623 H 0 0 0 0 0 0 0.1982 4.0492 -0.4932 H 0 0 0 0 0 0 -1.7466 2.7089 -0.5366 H 0 0 0 0 0 0 -1.5531 3.6579 -2.0206 H 0 0 0 0 0 0 -2.4660 2.1499 -2.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963905 > 19.1433 > 0.000125306 > 1 > ZINC03963905-2262 $$$$ ZINC03963908 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.8345 10.4733 4.7014 C 0 0 0 0 0 0 0.3024 9.0722 4.4822 C 0 0 0 0 0 0 -0.1775 8.3174 5.5720 C 0 0 0 0 0 0 -0.6822 7.0198 5.3625 C 0 0 0 0 0 0 -0.6988 6.4694 4.0667 C 0 0 0 0 0 0 -0.1958 7.2099 2.9737 C 0 0 0 0 0 0 0.2863 8.5179 3.1855 C 0 0 0 0 0 0 -0.2024 6.6833 1.6843 N 0 0 0 0 0 0 0.5149 5.6912 1.3056 C 0 0 0 0 0 0 1.6342 4.9546 1.9806 C 0 0 0 0 0 0 2.2865 5.4256 3.0748 C 0 0 0 0 0 0 3.4180 4.7249 3.6810 C 0 0 0 0 0 0 4.0657 5.1869 4.8427 C 0 0 0 0 0 0 5.1470 4.4579 5.3767 C 0 0 0 0 0 0 5.5792 3.2672 4.7534 C 0 0 0 0 0 0 4.9274 2.8067 3.5896 C 0 0 0 0 0 0 3.8464 3.5393 3.0604 C 0 0 0 0 0 0 3.1713 3.1062 1.8966 N 0 0 0 0 0 0 2.1220 3.7247 1.3190 C 0 0 0 0 0 0 1.6446 3.2282 0.3007 O 0 0 0 0 0 0 6.7443 2.4891 5.3300 C 0 0 0 0 0 0 1.9117 10.4454 4.8665 H 0 0 0 0 0 0 0.6356 11.1033 3.8339 H 0 0 0 0 0 0 0.3647 10.9387 5.5683 H 0 0 0 0 0 0 -0.1703 8.7328 6.5696 H 0 0 0 0 0 0 -1.0619 6.4464 6.1954 H 0 0 0 0 0 0 -1.0942 5.4759 3.9136 H 0 0 0 0 0 0 0.6509 9.0927 2.3463 H 0 0 0 0 0 0 0.2743 5.2711 0.3254 H 0 0 0 0 0 0 2.0228 6.3573 3.5435 H 0 0 0 0 0 0 3.7369 6.0961 5.3252 H 0 0 0 0 0 0 5.6423 4.8178 6.2673 H 0 0 0 0 0 0 5.2583 1.8970 3.1098 H 0 0 0 0 0 0 3.4926 2.2649 1.4464 H 0 0 0 0 0 0 7.6807 2.8308 4.8882 H 0 0 0 0 0 0 6.8059 2.6226 6.4105 H 0 0 0 0 0 0 6.6388 1.4224 5.1301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963908 > 21.9568 > 5.54491e-05 > 1 > ZINC03963908-2263 $$$$ ZINC03963912 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.3329 6.5220 -1.5168 C 0 0 0 0 0 0 -0.1828 5.1101 -1.7041 C 0 0 0 0 0 0 0.6378 4.1302 -2.3035 C 0 0 0 0 0 0 0.1619 2.8155 -2.4789 C 0 0 0 0 0 0 -1.1385 2.4849 -2.0499 C 0 0 0 0 0 0 -1.9568 3.4554 -1.4483 C 0 0 0 0 0 0 -1.4833 4.7703 -1.2745 C 0 0 0 0 0 0 -3.2947 3.0369 -1.0320 C 0 0 0 0 0 0 -3.7652 1.7784 -1.2318 C 0 0 0 0 0 0 -2.8788 0.7623 -1.8412 C 0 0 0 0 0 0 -1.6498 1.1770 -2.2086 N 0 0 0 0 0 0 -3.1757 -0.4142 -2.0391 O 0 0 0 0 0 0 -5.1138 1.3090 -0.7682 C 0 0 0 0 0 0 -6.1308 1.9399 -0.3098 N 0 0 0 0 0 0 -6.2382 3.3295 -0.2643 C 0 0 0 0 0 0 -6.4908 4.0390 -1.4581 C 0 0 0 0 0 0 -6.5863 5.4408 -1.4470 C 0 0 0 0 0 0 -6.4357 6.1435 -0.2393 C 0 0 0 0 0 0 -6.2032 5.4498 0.9665 C 0 0 0 0 0 0 -6.1211 4.0330 0.9631 C 0 0 0 0 0 0 -5.8825 3.2676 2.2601 C 0 0 0 0 0 0 -6.0452 6.2493 2.2482 C 0 0 0 0 0 0 0.8321 6.6156 -0.5521 H 0 0 0 0 0 0 1.0454 6.7843 -2.2996 H 0 0 0 0 0 0 -0.4841 7.2434 -1.5522 H 0 0 0 0 0 0 1.6358 4.3833 -2.6318 H 0 0 0 0 0 0 0.7978 2.0741 -2.9402 H 0 0 0 0 0 0 -2.1175 5.5143 -0.8136 H 0 0 0 0 0 0 -3.8710 3.7969 -0.5364 H 0 0 0 0 0 0 -1.0552 0.4819 -2.6293 H 0 0 0 0 0 0 -5.2304 0.2266 -0.8673 H 0 0 0 0 0 0 -6.6059 3.5055 -2.3903 H 0 0 0 0 0 0 -6.7745 5.9758 -2.3660 H 0 0 0 0 0 0 -6.5080 7.2215 -0.2444 H 0 0 0 0 0 0 -4.8132 3.1363 2.4233 H 0 0 0 0 0 0 -6.3055 3.7794 3.1228 H 0 0 0 0 0 0 -6.3457 2.2813 2.2331 H 0 0 0 0 0 0 -6.9043 6.0923 2.9008 H 0 0 0 0 0 0 -5.1418 5.9507 2.7804 H 0 0 0 0 0 0 -5.9706 7.3178 2.0448 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 8 1 0 0 0 7 28 1 0 0 0 8 29 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 10 12 2 0 0 0 11 30 1 0 0 0 13 14 2 0 0 0 13 31 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 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 22 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03963912 > 16.3337 > 0.00021305 > 1 > ZINC03963912-2264 $$$$ ZINC03963923 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.9885 6.5943 -6.4523 C 0 0 0 0 0 0 4.2301 6.1952 -5.2033 C 0 0 0 0 0 0 3.4226 7.1396 -4.5332 C 0 0 0 0 0 0 2.7114 6.7709 -3.3739 C 0 0 0 0 0 0 2.8109 5.4524 -2.8882 C 0 0 0 0 0 0 3.6146 4.5096 -3.5509 C 0 0 0 0 0 0 4.3236 4.8759 -4.7113 C 0 0 0 0 0 0 3.6620 3.1600 -2.9899 C 0 0 0 0 0 0 2.9418 2.7944 -1.8979 C 0 0 0 0 0 0 2.1292 3.8094 -1.1924 C 0 0 0 0 0 0 2.1123 5.0462 -1.7287 N 0 0 0 0 0 0 1.4726 3.6108 -0.1722 O 0 0 0 0 0 0 3.0251 1.4341 -1.2699 C 0 0 0 0 0 0 3.5223 0.3301 -1.6899 N 0 0 0 0 0 0 3.9764 0.1198 -2.9897 C 0 0 0 0 0 0 3.0790 0.0836 -4.0781 C 0 0 0 0 0 0 3.5591 -0.1244 -5.3843 C 0 0 0 0 0 0 4.9374 -0.3132 -5.6174 C 0 0 0 0 0 0 5.8387 -0.3027 -4.5260 C 0 0 0 0 0 0 5.3501 -0.0940 -3.2187 C 0 0 0 0 0 0 7.3264 -0.5178 -4.7379 C 0 0 0 0 0 0 5.4290 -0.5363 -7.0360 C 0 0 0 0 0 0 4.3745 6.4220 -7.3365 H 0 0 0 0 0 0 5.2609 7.6498 -6.4230 H 0 0 0 0 0 0 5.9063 6.0141 -6.5532 H 0 0 0 0 0 0 3.3443 8.1506 -4.9067 H 0 0 0 0 0 0 2.0961 7.5015 -2.8695 H 0 0 0 0 0 0 4.9351 4.1453 -5.2217 H 0 0 0 0 0 0 4.3300 2.4821 -3.4913 H 0 0 0 0 0 0 1.5502 5.7296 -1.2484 H 0 0 0 0 0 0 2.5489 1.4024 -0.2863 H 0 0 0 0 0 0 2.0203 0.2211 -3.9140 H 0 0 0 0 0 0 2.8579 -0.1418 -6.2057 H 0 0 0 0 0 0 6.0308 -0.0886 -2.3797 H 0 0 0 0 0 0 7.5095 -1.4907 -5.1942 H 0 0 0 0 0 0 7.7358 0.2550 -5.3885 H 0 0 0 0 0 0 7.8717 -0.4843 -3.7944 H 0 0 0 0 0 0 6.1470 0.2340 -7.3174 H 0 0 0 0 0 0 5.9111 -1.5102 -7.1229 H 0 0 0 0 0 0 4.6074 -0.5053 -7.7519 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 8 1 0 0 0 7 28 1 0 0 0 8 29 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 10 12 2 0 0 0 11 30 1 0 0 0 13 14 2 0 0 0 13 31 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03963923 > 18.2325 > 5.29396e-05 > 1 > ZINC03963923-2265 $$$$ ZINC03963929 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3620 8.2519 2.8782 C 0 0 0 0 0 0 1.8819 7.7019 1.5663 C 0 0 0 0 0 0 1.2189 7.9974 0.3591 C 0 0 0 0 0 0 1.7147 7.4949 -0.8585 C 0 0 0 0 0 0 2.8705 6.6865 -0.8799 C 0 0 0 0 0 0 3.5296 6.3705 0.3322 C 0 0 0 0 0 0 3.0397 6.8990 1.5478 C 0 0 0 0 0 0 4.6725 5.5706 0.3265 N 0 0 0 0 0 0 4.7287 4.3903 0.8221 C 0 0 0 0 0 0 3.6622 3.4789 1.3546 C 0 0 0 0 0 0 2.3346 3.6798 1.1519 C 0 0 0 0 0 0 1.3129 2.7480 1.6282 C 0 0 0 0 0 0 -0.0642 2.9849 1.4568 C 0 0 0 0 0 0 -0.9981 2.0501 1.9445 C 0 0 0 0 0 0 -0.5562 0.8844 2.6023 C 0 0 0 0 0 0 0.8236 0.6442 2.7793 C 0 0 0 0 0 0 1.7546 1.5872 2.2876 C 0 0 0 0 0 0 3.1480 1.3951 2.4379 N 0 0 0 0 0 0 4.1131 2.2368 2.0182 C 0 0 0 0 0 0 5.2844 1.9217 2.2183 O 0 0 0 0 0 0 1.2863 -0.6143 3.4908 C 0 0 0 0 0 0 3.3907 6.1574 -2.2042 C 0 0 0 0 0 0 1.8918 9.1691 3.1365 H 0 0 0 0 0 0 0.2967 8.4758 2.8161 H 0 0 0 0 0 0 1.5080 7.5316 3.6837 H 0 0 0 0 0 0 0.3345 8.6181 0.3591 H 0 0 0 0 0 0 1.2035 7.7374 -1.7785 H 0 0 0 0 0 0 3.5547 6.6802 2.4720 H 0 0 0 0 0 0 5.7266 3.9513 0.9029 H 0 0 0 0 0 0 1.9587 4.5272 0.6064 H 0 0 0 0 0 0 -0.4057 3.8790 0.9550 H 0 0 0 0 0 0 -2.0559 2.2281 1.8142 H 0 0 0 0 0 0 -1.2852 0.1770 2.9707 H 0 0 0 0 0 0 3.4601 0.5556 2.8964 H 0 0 0 0 0 0 1.9093 -1.2180 2.8301 H 0 0 0 0 0 0 1.8645 -0.3587 4.3792 H 0 0 0 0 0 0 0.4410 -1.2265 3.8060 H 0 0 0 0 0 0 3.3604 5.0678 -2.2120 H 0 0 0 0 0 0 2.8002 6.5224 -3.0442 H 0 0 0 0 0 0 4.4239 6.4723 -2.3535 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 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 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 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 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 > ZINC03963929 > 14.3194 > 8.4743e-05 > 1 > ZINC03963929-2266 $$$$ ZINC03963934 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.7593 4.4749 -2.0073 C 0 0 0 0 0 0 0.6698 3.4541 -1.7530 C 0 0 0 0 0 0 0.2261 3.2040 -0.4397 C 0 0 0 0 0 0 -0.7861 2.2547 -0.2066 C 0 0 0 0 0 0 -1.3543 1.5342 -1.2804 C 0 0 0 0 0 0 -0.9227 1.8000 -2.6021 C 0 0 0 0 0 0 0.0921 2.7530 -2.8304 C 0 0 0 0 0 0 -1.5352 1.0616 -3.7785 C 0 0 0 0 0 0 -2.3541 0.5925 -1.0382 N 0 0 0 0 0 0 -2.1576 -0.5365 -0.4649 C 0 0 0 0 0 0 -0.8993 -1.2461 -0.0580 C 0 0 0 0 0 0 0.3386 -0.8807 -0.4811 C 0 0 0 0 0 0 1.5467 -1.6214 -0.1199 C 0 0 0 0 0 0 2.8350 -1.2179 -0.5218 C 0 0 0 0 0 0 3.9572 -1.9769 -0.1326 C 0 0 0 0 0 0 3.7902 -3.1335 0.6566 C 0 0 0 0 0 0 2.5010 -3.5351 1.0606 C 0 0 0 0 0 0 1.3825 -2.7725 0.6694 C 0 0 0 0 0 0 0.0744 -3.1440 1.0547 N 0 0 0 0 0 0 -1.0566 -2.4793 0.7439 C 0 0 0 0 0 0 -2.1251 -2.9341 1.1470 O 0 0 0 0 0 0 2.7353 3.9895 -2.0148 H 0 0 0 0 0 0 1.6121 4.9680 -2.9686 H 0 0 0 0 0 0 1.7627 5.2433 -1.2336 H 0 0 0 0 0 0 0.6546 3.7403 0.3943 H 0 0 0 0 0 0 -1.1242 2.0760 0.8036 H 0 0 0 0 0 0 0.4271 2.9507 -3.8382 H 0 0 0 0 0 0 -1.3385 -0.0073 -3.6955 H 0 0 0 0 0 0 -2.6152 1.2110 -3.7934 H 0 0 0 0 0 0 -1.1316 1.4112 -4.7285 H 0 0 0 0 0 0 -3.0555 -1.0978 -0.1930 H 0 0 0 0 0 0 0.4999 -0.0365 -1.1274 H 0 0 0 0 0 0 2.9651 -0.3305 -1.1247 H 0 0 0 0 0 0 4.9471 -1.6706 -0.4395 H 0 0 0 0 0 0 4.6530 -3.7126 0.9530 H 0 0 0 0 0 0 2.3822 -4.4218 1.6661 H 0 0 0 0 0 0 -0.0400 -3.9775 1.6080 H 0 0 0 0 0 0 1 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 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 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 19 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03963934 > 16.3177 > 0.000120003 > 1 > ZINC03963934-2267 $$$$ ZINC03963936 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.4801 -2.0112 2.9715 C 0 0 0 0 0 0 3.0958 -1.9742 2.3497 C 0 0 0 0 0 0 2.5090 -3.1738 1.8955 C 0 0 0 0 0 0 1.2266 -3.1652 1.3166 C 0 0 0 0 0 0 0.5214 -1.9515 1.1718 C 0 0 0 0 0 0 1.0964 -0.7567 1.6482 C 0 0 0 0 0 0 2.3823 -0.7577 2.2295 C 0 0 0 0 0 0 2.9765 0.5497 2.7216 C 0 0 0 0 0 0 -0.7466 -1.9207 0.5965 N 0 0 0 0 0 0 -0.9838 -2.1642 -0.6391 C 0 0 0 0 0 0 -0.0681 -2.3563 -1.8123 C 0 0 0 0 0 0 1.2488 -2.0238 -1.7962 C 0 0 0 0 0 0 2.1115 -2.1599 -2.9692 C 0 0 0 0 0 0 3.4875 -1.8608 -2.9404 C 0 0 0 0 0 0 4.2611 -2.0208 -4.1078 C 0 0 0 0 0 0 3.6599 -2.4800 -5.2979 C 0 0 0 0 0 0 2.2835 -2.7820 -5.3251 C 0 0 0 0 0 0 1.5146 -2.6210 -4.1552 C 0 0 0 0 0 0 0.1318 -2.9133 -4.1440 N 0 0 0 0 0 0 -0.6870 -2.8058 -3.0784 C 0 0 0 0 0 0 -1.8734 -3.0907 -3.2280 O 0 0 0 0 0 0 5.1677 -1.3769 2.4120 H 0 0 0 0 0 0 4.4435 -1.6600 4.0029 H 0 0 0 0 0 0 4.8874 -3.0224 2.9772 H 0 0 0 0 0 0 3.0364 -4.1114 1.9918 H 0 0 0 0 0 0 0.7873 -4.0923 0.9787 H 0 0 0 0 0 0 0.5433 0.1669 1.5567 H 0 0 0 0 0 0 3.1844 0.4953 3.7903 H 0 0 0 0 0 0 3.9060 0.7692 2.1964 H 0 0 0 0 0 0 2.2941 1.3840 2.5570 H 0 0 0 0 0 0 -2.0362 -2.2797 -0.9119 H 0 0 0 0 0 0 1.7279 -1.6163 -0.9235 H 0 0 0 0 0 0 3.9505 -1.5111 -2.0286 H 0 0 0 0 0 0 5.3171 -1.7917 -4.0895 H 0 0 0 0 0 0 4.2564 -2.6015 -6.1907 H 0 0 0 0 0 0 1.8311 -3.1343 -6.2407 H 0 0 0 0 0 0 -0.2949 -3.2283 -5.0000 H 0 0 0 0 0 0 1 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 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 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 19 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03963936 > 19.5777 > 0.000137371 > 1 > ZINC03963936-2268 $$$$ ZINC03963938 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.0344 5.4491 0.8666 C 0 0 0 0 0 0 5.6731 4.0017 0.6058 C 0 0 0 0 0 0 6.1698 2.9847 1.4464 C 0 0 0 0 0 0 5.8374 1.6385 1.2006 C 0 0 0 0 0 0 4.9962 1.2983 0.1221 C 0 0 0 0 0 0 4.5213 2.3165 -0.7348 C 0 0 0 0 0 0 4.8526 3.6629 -0.4894 C 0 0 0 0 0 0 4.6799 -0.0394 -0.1033 N 0 0 0 0 0 0 3.4998 -0.5293 -0.0056 C 0 0 0 0 0 0 2.2208 0.0498 0.5231 C 0 0 0 0 0 0 2.1678 1.1749 1.2821 C 0 0 0 0 0 0 0.9193 1.6891 1.8439 C 0 0 0 0 0 0 0.8543 2.8824 2.5886 C 0 0 0 0 0 0 -0.3846 3.3231 3.0954 C 0 0 0 0 0 0 -1.5573 2.5735 2.8587 C 0 0 0 0 0 0 -1.4893 1.3808 2.1076 C 0 0 0 0 0 0 -0.2480 0.9453 1.6026 C 0 0 0 0 0 0 -0.1443 -0.2452 0.8477 N 0 0 0 0 0 0 0.9885 -0.7404 0.3103 C 0 0 0 0 0 0 0.9202 -1.7956 -0.3167 O 0 0 0 0 0 0 -2.8870 3.0534 3.4036 C 0 0 0 0 0 0 6.9455 5.7111 0.3283 H 0 0 0 0 0 0 5.2365 6.1152 0.5372 H 0 0 0 0 0 0 6.2009 5.6239 1.9299 H 0 0 0 0 0 0 6.8118 3.2296 2.2799 H 0 0 0 0 0 0 6.2254 0.8640 1.8461 H 0 0 0 0 0 0 3.8977 2.0669 -1.5808 H 0 0 0 0 0 0 4.4781 4.4313 -1.1498 H 0 0 0 0 0 0 3.3673 -1.5441 -0.3904 H 0 0 0 0 0 0 3.0487 1.7383 1.5350 H 0 0 0 0 0 0 1.7487 3.4606 2.7710 H 0 0 0 0 0 0 -0.4295 4.2400 3.6657 H 0 0 0 0 0 0 -2.3864 0.8081 1.9218 H 0 0 0 0 0 0 -0.9810 -0.7830 0.6915 H 0 0 0 0 0 0 -3.3831 3.6948 2.6747 H 0 0 0 0 0 0 -3.5446 2.2124 3.6256 H 0 0 0 0 0 0 -2.7491 3.6223 4.3236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963938 > 20.3684 > 0.000148334 > 1 > ZINC03963938-2269 $$$$ ZINC03963939 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4037 -6.2239 1.9076 C 0 0 0 0 0 0 -4.0457 -4.7612 1.7457 C 0 0 0 0 0 0 -4.1188 -4.1504 0.4786 C 0 0 0 0 0 0 -3.7850 -2.7914 0.3311 C 0 0 0 0 0 0 -3.3597 -2.0327 1.4440 C 0 0 0 0 0 0 -3.3056 -2.6413 2.7209 C 0 0 0 0 0 0 -3.6418 -4.0040 2.8635 C 0 0 0 0 0 0 -2.8790 -1.8435 3.9399 C 0 0 0 0 0 0 -3.0268 -0.6876 1.2863 N 0 0 0 0 0 0 -1.9779 -0.2709 0.6795 C 0 0 0 0 0 0 -0.7796 -0.9959 0.1405 C 0 0 0 0 0 0 -0.4834 -2.2861 0.4449 C 0 0 0 0 0 0 0.7208 -2.9561 -0.0443 C 0 0 0 0 0 0 1.0056 -4.3068 0.2346 C 0 0 0 0 0 0 2.1841 -4.8944 -0.2726 C 0 0 0 0 0 0 3.0689 -4.1273 -1.0609 C 0 0 0 0 0 0 2.7813 -2.7766 -1.3415 C 0 0 0 0 0 0 1.6036 -2.1969 -0.8304 C 0 0 0 0 0 0 1.2819 -0.8454 -1.0907 N 0 0 0 0 0 0 0.1781 -0.2021 -0.6603 C 0 0 0 0 0 0 0.0424 0.9817 -0.9630 O 0 0 0 0 0 0 2.4944 -6.3475 0.0221 C 0 0 0 0 0 0 -3.5120 -6.8428 1.8071 H 0 0 0 0 0 0 -4.8435 -6.4095 2.8880 H 0 0 0 0 0 0 -5.1258 -6.5349 1.1522 H 0 0 0 0 0 0 -4.4345 -4.7172 -0.3850 H 0 0 0 0 0 0 -3.8513 -2.3310 -0.6437 H 0 0 0 0 0 0 -3.5932 -4.4706 3.8366 H 0 0 0 0 0 0 -1.8532 -1.4948 3.8212 H 0 0 0 0 0 0 -3.5245 -0.9734 4.0630 H 0 0 0 0 0 0 -2.9351 -2.4385 4.8512 H 0 0 0 0 0 0 -1.9311 0.8045 0.4884 H 0 0 0 0 0 0 -1.1073 -2.8844 1.0846 H 0 0 0 0 0 0 0.3203 -4.8888 0.8343 H 0 0 0 0 0 0 3.9714 -4.5723 -1.4550 H 0 0 0 0 0 0 3.4650 -2.1991 -1.9463 H 0 0 0 0 0 0 1.9250 -0.3015 -1.6423 H 0 0 0 0 0 0 2.0673 -6.9876 -0.7503 H 0 0 0 0 0 0 3.5710 -6.5181 0.0537 H 0 0 0 0 0 0 2.0793 -6.6473 0.9849 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 8 31 1 0 0 0 9 10 2 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 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 22 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 19 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03963939 > 14.9687 > 7.05654e-05 > 1 > ZINC03963939-2270 $$$$ ZINC03963941 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.2075 0.4372 -0.7370 C 0 0 0 0 0 0 -2.5808 1.7277 -0.2951 C 0 0 0 0 0 0 -1.2297 1.9901 0.0768 C 0 0 0 0 0 0 -1.2261 3.3153 0.3853 C 0 0 0 0 0 0 -2.5046 3.8063 0.1822 N 0 0 0 0 0 0 -3.3348 2.8154 -0.2170 N 0 0 0 0 0 0 -3.0078 5.1165 0.3668 C 0 0 0 0 0 0 -4.2504 5.3072 1.0095 C 0 0 0 0 0 0 -4.7589 6.6066 1.2037 C 0 0 0 0 0 0 -4.0300 7.7229 0.7497 C 0 0 0 0 0 0 -2.7960 7.5387 0.0963 C 0 0 0 0 0 0 -2.2874 6.2390 -0.0973 C 0 0 0 0 0 0 -0.0517 4.0897 0.8782 C 0 0 0 0 0 0 1.0375 3.1585 1.4771 C 0 0 0 0 0 0 1.2420 1.8477 0.6430 C 0 0 0 0 0 0 -0.0323 1.1333 0.1422 C 0 0 0 0 0 0 -0.0724 -0.0891 -0.2149 N 0 0 0 0 0 0 1.2218 -0.6890 -0.1170 O 0 0 0 0 0 0 0.6405 2.7895 2.9246 C 0 0 0 0 0 0 2.3756 3.9230 1.5352 C 0 0 0 0 0 0 -2.7415 0.0743 -1.6527 H 0 0 0 0 0 0 -3.0868 -0.3328 0.0246 H 0 0 0 0 0 0 -4.2746 0.5516 -0.9289 H 0 0 0 0 0 0 -4.8118 4.4500 1.3530 H 0 0 0 0 0 0 -5.7099 6.7441 1.6973 H 0 0 0 0 0 0 -4.4221 8.7194 0.8954 H 0 0 0 0 0 0 -2.2431 8.3944 -0.2633 H 0 0 0 0 0 0 -1.3514 6.1081 -0.6180 H 0 0 0 0 0 0 -0.3643 4.8402 1.6056 H 0 0 0 0 0 0 0.3655 4.6379 0.0332 H 0 0 0 0 0 0 1.8467 1.1566 1.2309 H 0 0 0 0 0 0 1.8337 2.0731 -0.2446 H 0 0 0 0 0 0 1.0528 -1.5752 -0.4049 H 0 0 0 0 0 0 1.3918 2.1552 3.3969 H 0 0 0 0 0 0 0.5267 3.6760 3.5496 H 0 0 0 0 0 0 -0.3055 2.2473 2.9574 H 0 0 0 0 0 0 2.7158 4.2143 0.5406 H 0 0 0 0 0 0 2.2905 4.8333 2.1302 H 0 0 0 0 0 0 3.1629 3.3137 1.9811 H 0 0 0 0 0 0 1 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 16 1 0 0 0 3 4 2 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 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 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 20 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 17 18 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03963941 > 24.0704 > 0.000120495 > 1 > ZINC03963941-2271 $$$$ ZINC03963950 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.5864 -5.6203 -3.5406 C 0 0 0 0 0 0 -0.6029 -4.2838 -2.8284 C 0 0 0 0 0 0 -1.6133 -3.9940 -1.8888 C 0 0 0 0 0 0 -1.6308 -2.7493 -1.2303 C 0 0 0 0 0 0 -0.6329 -1.7897 -1.4948 C 0 0 0 0 0 0 0.3630 -2.0721 -2.4563 C 0 0 0 0 0 0 0.3819 -3.3166 -3.1147 C 0 0 0 0 0 0 -0.6689 -0.5649 -0.8322 N 0 0 0 0 0 0 0.2229 -0.1655 -0.0030 C 0 0 0 0 0 0 1.3824 -0.8746 0.6322 C 0 0 0 0 0 0 1.5224 -2.2256 0.6322 C 0 0 0 0 0 0 2.6249 -2.9044 1.3120 C 0 0 0 0 0 0 2.7989 -4.3013 1.2709 C 0 0 0 0 0 0 3.8885 -4.8927 1.9450 C 0 0 0 0 0 0 4.8014 -4.0811 2.6528 C 0 0 0 0 0 0 4.6278 -2.6832 2.6906 C 0 0 0 0 0 0 3.5370 -2.1004 2.0163 C 0 0 0 0 0 0 3.3307 -0.7022 2.0323 N 0 0 0 0 0 0 2.3304 -0.0471 1.4096 C 0 0 0 0 0 0 2.2790 1.1759 1.5228 O 0 0 0 0 0 0 4.0819 -6.3945 1.9026 C 0 0 0 0 0 0 -1.1624 -5.5600 -4.4643 H 0 0 0 0 0 0 0.4330 -5.9163 -3.7896 H 0 0 0 0 0 0 -1.0202 -6.4009 -2.9152 H 0 0 0 0 0 0 -2.3825 -4.7206 -1.6716 H 0 0 0 0 0 0 -2.4107 -2.5321 -0.5149 H 0 0 0 0 0 0 1.1182 -1.3353 -2.6881 H 0 0 0 0 0 0 1.1525 -3.5207 -3.8437 H 0 0 0 0 0 0 0.1655 0.8847 0.2957 H 0 0 0 0 0 0 0.8127 -2.8759 0.1519 H 0 0 0 0 0 0 2.0989 -4.9154 0.7223 H 0 0 0 0 0 0 5.6395 -4.5276 3.1685 H 0 0 0 0 0 0 5.3327 -2.0718 3.2348 H 0 0 0 0 0 0 3.9776 -0.1321 2.5521 H 0 0 0 0 0 0 4.7029 -6.6700 1.0499 H 0 0 0 0 0 0 4.5676 -6.7513 2.8113 H 0 0 0 0 0 0 3.1245 -6.9084 1.8105 H 0 0 0 0 0 0 1 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 9 10 1 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 30 1 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 13 31 1 0 0 0 14 15 2 0 0 0 14 21 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 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03963950 > 19.6678 > 9.80548e-05 > 1 > ZINC03963950-2272 $$$$ ZINC03963954 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 9.8401 5.6289 0.9510 C 0 0 0 0 0 0 9.2676 5.0120 -0.3404 C 0 0 0 0 0 0 9.8154 3.5730 -0.4564 C 0 0 0 0 0 0 9.7780 5.8075 -1.5580 C 0 0 0 0 0 0 7.7297 5.0668 -0.2990 C 0 0 0 0 0 0 7.0795 6.3181 -0.1939 C 0 0 0 0 0 0 5.6752 6.4076 -0.1572 C 0 0 0 0 0 0 4.8797 5.2454 -0.2296 C 0 0 0 0 0 0 5.5207 3.9946 -0.3276 C 0 0 0 0 0 0 6.9256 3.9032 -0.3635 C 0 0 0 0 0 0 3.4072 5.2827 -0.1945 C 0 0 0 0 0 0 2.5424 6.1255 -0.7995 C 0 0 0 0 0 0 2.8239 7.1982 -1.7800 C 0 0 0 0 0 0 3.8947 7.5630 -2.2634 O 0 0 0 0 0 0 1.5033 7.7322 -2.0817 C 0 0 0 0 0 0 1.1125 8.7751 -2.9388 C 0 0 0 0 0 0 -0.2668 9.0706 -3.0287 C 0 0 0 0 0 0 -1.2117 8.3303 -2.2738 C 0 0 0 0 0 0 -0.7909 7.2851 -1.4197 C 0 0 0 0 0 0 0.5837 7.0007 -1.3388 C 0 0 0 0 0 0 1.1882 6.0360 -0.5786 O 0 0 0 0 0 0 -2.5408 8.6212 -2.3658 O 0 0 0 0 0 0 9.4788 5.0981 1.8326 H 0 0 0 0 0 0 10.9295 5.5854 0.9653 H 0 0 0 0 0 0 9.5613 6.6763 1.0652 H 0 0 0 0 0 0 9.4721 3.0838 -1.3688 H 0 0 0 0 0 0 10.9055 3.5654 -0.4837 H 0 0 0 0 0 0 9.5151 2.9578 0.3926 H 0 0 0 0 0 0 9.4967 6.8594 -1.5096 H 0 0 0 0 0 0 10.8652 5.7707 -1.6323 H 0 0 0 0 0 0 9.3716 5.4056 -2.4869 H 0 0 0 0 0 0 7.6556 7.2294 -0.1413 H 0 0 0 0 0 0 5.2180 7.3816 -0.0661 H 0 0 0 0 0 0 4.9331 3.0897 -0.3825 H 0 0 0 0 0 0 7.3609 2.9198 -0.4441 H 0 0 0 0 0 0 2.9669 4.5596 0.4756 H 0 0 0 0 0 0 1.8477 9.3272 -3.5069 H 0 0 0 0 0 0 -0.5896 9.8684 -3.6815 H 0 0 0 0 0 0 -1.5071 6.7180 -0.8432 H 0 0 0 0 0 0 -2.7396 9.3294 -2.9586 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 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 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 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 M END > ZINC03963954 > 31.562 > 4.60885e-05 > 1 > ZINC03963954-2273 $$$$ ZINC03963957 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.3685 -5.1578 -0.0762 C 0 0 0 0 0 0 0.0976 -4.3335 -0.0415 C 0 0 0 0 0 0 -1.1584 -4.9717 -0.0397 C 0 0 0 0 0 0 -2.3391 -4.2042 -0.0096 C 0 0 0 0 0 0 -2.2589 -2.7967 0.0137 C 0 0 0 0 0 0 -1.0084 -2.1440 0.0101 C 0 0 0 0 0 0 0.1714 -2.9251 -0.0181 C 0 0 0 0 0 0 -1.0052 -0.7941 0.0328 N 0 0 0 0 0 0 0.0779 0.0798 0.0385 C 0 0 0 0 0 0 0.0212 1.4266 0.0564 C 0 0 0 0 0 0 -1.1962 2.2613 0.0733 C 0 0 0 0 0 0 -2.3756 1.9002 0.0747 O 0 0 0 0 0 0 -0.6727 3.6194 0.0884 C 0 0 0 0 0 0 -1.3362 4.8578 0.1077 C 0 0 0 0 0 0 -0.5431 6.0278 0.1190 C 0 0 0 0 0 0 0.8721 5.9382 0.1109 C 0 0 0 0 0 0 1.5141 4.6785 0.0915 C 0 0 0 0 0 0 0.7158 3.5210 0.0803 C 0 0 0 0 0 0 1.1429 2.2189 0.0613 O 0 0 0 0 0 0 1.6298 7.0719 0.1220 O 0 0 0 0 0 0 -3.6907 -4.8887 -0.0099 C 0 0 0 0 0 0 1.7204 -5.2628 -1.1026 H 0 0 0 0 0 0 2.1550 -4.6820 0.5104 H 0 0 0 0 0 0 1.2014 -6.1544 0.3335 H 0 0 0 0 0 0 -1.2164 -6.0508 -0.0628 H 0 0 0 0 0 0 -3.1698 -2.2162 0.0332 H 0 0 0 0 0 0 1.1465 -2.4660 -0.0242 H 0 0 0 0 0 0 -1.9223 -0.3602 0.0459 H 0 0 0 0 0 0 1.0459 -0.3936 0.0283 H 0 0 0 0 0 0 -2.4158 4.9061 0.1136 H 0 0 0 0 0 0 -1.0317 6.9911 0.1339 H 0 0 0 0 0 0 2.5918 4.6053 0.0853 H 0 0 0 0 0 0 1.1264 7.8712 0.1348 H 0 0 0 0 0 0 -4.0475 -5.0158 -1.0322 H 0 0 0 0 0 0 -3.6305 -5.8718 0.4579 H 0 0 0 0 0 0 -4.4255 -4.3003 0.5404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03963957 > 48.0315 > 7.34988e-05 > 1 > ZINC03963957-2274 $$$$ ZINC03964214 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0398 3.6201 4.1497 C 0 0 0 0 0 0 -1.8589 4.3348 3.0809 C 0 0 0 0 0 0 -3.0259 3.5965 2.4494 C 0 0 1 0 0 0 -3.2945 2.6254 2.8629 H 0 0 0 0 0 0 -3.2917 4.8254 3.2994 C 0 0 1 0 0 0 -3.5424 5.7537 2.7900 H 0 0 0 0 0 0 -3.9499 4.6430 4.6328 C 0 0 0 0 0 0 -4.1290 3.5139 5.1059 O 0 0 0 0 0 0 -4.2995 5.8554 5.2236 N 0 0 0 0 0 0 -4.8689 5.9179 6.3801 C 0 0 0 0 0 0 -5.2223 4.8796 7.2052 N 0 0 0 0 0 0 -5.1792 7.1485 6.8907 N 0 0 0 0 0 0 -3.2385 3.5836 0.9626 C 0 0 0 0 0 0 -4.2328 4.3785 0.3432 C 0 0 0 0 0 0 -4.4115 4.3547 -1.0607 C 0 0 0 0 0 0 -3.6047 3.5281 -1.8729 C 0 0 0 0 0 0 -2.6312 2.7302 -1.2510 C 0 0 0 0 0 0 -2.4596 2.7631 0.1228 C 0 0 0 0 0 0 -1.3604 1.8283 0.4984 C 0 0 0 0 0 0 -1.0477 1.1577 -0.8589 C 0 0 0 0 0 0 -1.7760 1.8667 -1.8750 O 0 0 0 0 0 0 -0.9333 5.2042 2.2398 C 0 0 0 0 0 0 -0.1996 3.0930 3.6972 H 0 0 0 0 0 0 -0.6522 4.3380 4.8729 H 0 0 0 0 0 0 -1.6391 2.8838 4.6856 H 0 0 0 0 0 0 -5.0232 3.9337 6.8860 H 0 0 0 0 0 0 -5.6713 4.9247 8.1029 H 0 0 0 0 0 0 -4.9641 7.9856 6.3711 H 0 0 0 0 0 0 -5.6202 7.3275 7.7762 H 0 0 0 0 0 0 -4.8677 5.0144 0.9429 H 0 0 0 0 0 0 -5.1728 4.9714 -1.5151 H 0 0 0 0 0 0 -3.7346 3.5008 -2.9445 H 0 0 0 0 0 0 -1.6831 1.1101 1.2524 H 0 0 0 0 0 0 -0.5058 2.3884 0.8765 H 0 0 0 0 0 0 -1.3832 0.1201 -0.8576 H 0 0 0 0 0 0 0.0211 1.1614 -1.0737 H 0 0 0 0 0 0 -1.4884 5.7210 1.4561 H 0 0 0 0 0 0 -0.4495 5.9561 2.8636 H 0 0 0 0 0 0 -0.1627 4.5991 1.7628 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 5 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 11 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 32 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 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 > ZINC03964214 > 3_R_13_2_5_4 > 5_R_7_2_3_6 > -19.2784 > 7.56815e-05 > 1 > 3_R_13_2_5_4 > 5_R_7_2_3_6 > 3_R_13_2_5_4 > 5_R_7_2_3_6 > ZINC03964214-2275 $$$$ ZINC03967002 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.3155 1.5868 0.5084 C 0 0 0 0 0 0 -1.5475 2.9700 0.4111 C 0 0 0 0 0 0 -0.4622 3.8522 0.2624 C 0 0 0 0 0 0 0.8578 3.3631 0.2099 C 0 0 0 0 0 0 1.1037 1.9631 0.3076 C 0 0 0 0 0 0 0.0013 1.0902 0.4567 C 0 0 0 0 0 0 2.4484 1.3493 0.2630 C 0 0 0 0 0 0 3.5276 2.0353 0.1347 N 0 0 0 0 0 0 4.7025 1.3649 0.1030 N 0 0 0 0 0 0 5.8926 1.9586 -0.0668 C 0 0 0 0 0 0 6.0283 3.1796 -0.1295 O 0 0 0 0 0 0 7.0519 1.0167 -0.0712 C 0 0 0 0 0 0 8.1621 1.2064 -1.0878 C 0 0 1 0 0 0 9.1532 1.0519 -0.6655 H 0 0 0 0 0 0 7.2622 -0.0155 -1.1841 C 0 0 2 0 0 0 7.7003 -0.9558 -0.8549 H 0 0 0 0 0 0 6.3376 -0.1870 -2.3893 C 0 0 0 0 0 0 6.7783 0.6369 -3.6073 C 0 0 0 0 0 0 7.0290 2.0999 -3.2283 C 0 0 0 0 0 0 8.1919 2.2233 -2.2287 C 0 0 0 0 0 0 1.8600 4.2806 0.0639 O 0 0 0 0 0 0 -2.1478 0.9070 0.6227 H 0 0 0 0 0 0 -2.5554 3.3574 0.4501 H 0 0 0 0 0 0 -0.6404 4.9153 0.1876 H 0 0 0 0 0 0 0.1561 0.0237 0.5333 H 0 0 0 0 0 0 2.5058 0.2626 0.3437 H 0 0 0 0 0 0 4.6554 0.3606 0.1765 H 0 0 0 0 0 0 7.3992 0.7523 0.9255 H 0 0 0 0 0 0 6.3121 -1.2428 -2.6615 H 0 0 0 0 0 0 5.3151 0.0726 -2.1209 H 0 0 0 0 0 0 6.0166 0.5792 -4.3858 H 0 0 0 0 0 0 7.6873 0.2105 -4.0340 H 0 0 0 0 0 0 6.1196 2.5377 -2.8161 H 0 0 0 0 0 0 7.2574 2.6827 -4.1213 H 0 0 0 0 0 0 8.2325 3.2311 -1.8126 H 0 0 0 0 0 0 9.1283 2.0807 -2.7691 H 0 0 0 0 0 0 2.7193 3.8685 0.0403 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 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 21 37 1 0 0 0 M END > ZINC03967002 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > 40.0341 > 0.000109832 > 1 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > 13_R_12_15_20_14 > 15_S_12_13_17_16 > ZINC03967002-2276 $$$$ ZINC03967617 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3844 3.4868 0.0398 C 0 0 0 0 0 0 -1.2650 1.9761 0.0371 C 0 0 0 0 0 0 -2.4164 1.1533 0.0598 C 0 0 0 0 0 0 -2.2997 -0.2582 0.0572 C 0 0 0 0 0 0 -1.0286 -0.8737 0.0319 C 0 0 0 0 0 0 0.1022 -0.0394 0.0096 C 0 0 0 0 0 0 -0.0015 1.3542 0.0119 C 0 0 0 0 0 0 1.2465 1.9787 -0.0127 N 0 0 0 0 0 0 2.0586 1.0073 -0.0290 C 0 0 0 0 0 0 1.5094 -0.3634 -0.0183 C 0 0 0 0 0 0 2.0725 -1.5274 -0.0297 N 0 0 0 0 0 0 3.4286 -1.6443 -0.0566 N 0 0 0 0 0 0 4.1167 -2.8481 -0.0705 C 0 0 0 0 0 0 5.3414 -2.9380 -0.0948 O 0 0 0 0 0 0 3.2489 -3.8984 -0.0535 O 0 0 0 0 0 0 3.6396 -5.2758 -0.0615 C 0 0 0 0 0 0 4.4480 -5.6427 1.2004 C 0 0 0 0 0 0 2.3038 -6.0373 -0.0352 C 0 0 0 0 0 0 4.3973 -5.6422 -1.3547 C 0 0 0 0 0 0 3.4245 1.1520 -0.0560 O 0 0 0 0 0 0 -0.9159 3.9016 -0.8529 H 0 0 0 0 0 0 -2.4262 3.8068 0.0605 H 0 0 0 0 0 0 -0.8809 3.9013 0.9134 H 0 0 0 0 0 0 -3.3997 1.6013 0.0794 H 0 0 0 0 0 0 -3.1904 -0.8699 0.0747 H 0 0 0 0 0 0 -0.9230 -1.9491 0.0296 H 0 0 0 0 0 0 3.9730 -0.7903 -0.0673 H 0 0 0 0 0 0 3.9167 -5.3533 2.1074 H 0 0 0 0 0 0 4.6320 -6.7159 1.2522 H 0 0 0 0 0 0 5.4209 -5.1517 1.2193 H 0 0 0 0 0 0 1.6903 -5.7885 -0.9019 H 0 0 0 0 0 0 2.4584 -7.1166 -0.0384 H 0 0 0 0 0 0 1.7251 -5.7888 0.8552 H 0 0 0 0 0 0 5.3687 -5.1511 -1.4120 H 0 0 0 0 0 0 4.5792 -6.7153 -1.4141 H 0 0 0 0 0 0 3.8305 -5.3524 -2.2397 H 0 0 0 0 0 0 3.5433 2.0897 -0.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03967617 > 24.0134 > 9.28286e-05 > 1 > ZINC03967617-2277 $$$$ ZINC03967620 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2000 3.6274 0.3306 C 0 0 0 0 0 0 -1.2157 2.1274 0.1160 C 0 0 0 0 0 0 -2.4341 1.4284 -0.0582 C 0 0 0 0 0 0 -2.4440 0.0263 -0.2585 C 0 0 0 0 0 0 -1.2351 -0.7036 -0.2884 C 0 0 0 0 0 0 -0.0363 0.0087 -0.1136 C 0 0 0 0 0 0 -0.0148 1.3919 0.0848 C 0 0 0 0 0 0 1.2821 1.8863 0.2345 N 0 0 0 0 0 0 2.0023 0.8505 0.1307 C 0 0 0 0 0 0 1.3340 -0.4471 -0.0944 C 0 0 0 0 0 0 1.7918 -1.6484 -0.2370 N 0 0 0 0 0 0 3.1271 -1.8938 -0.1863 N 0 0 0 0 0 0 3.6922 -3.0996 -0.3283 C 0 0 0 0 0 0 3.0362 -4.1293 -0.4858 O 0 0 0 0 0 0 5.1693 -3.1122 -0.2291 C 0 0 0 0 0 0 6.1221 -2.0790 -0.4710 C 0 0 0 0 0 0 7.3544 -2.6240 -0.2488 C 0 0 0 0 0 0 7.2318 -3.9295 0.1087 O 0 0 0 0 0 0 5.9006 -4.2227 0.1111 C 0 0 0 0 0 0 5.5556 -5.6304 0.4722 C 0 0 0 0 0 0 8.7454 -2.0967 -0.3229 C 0 0 0 0 0 0 3.3744 0.8615 0.2156 O 0 0 0 0 0 0 -0.6264 4.1133 -0.4589 H 0 0 0 0 0 0 -2.2075 4.0433 0.3281 H 0 0 0 0 0 0 -0.7335 3.8646 1.2870 H 0 0 0 0 0 0 -3.3720 1.9649 -0.0391 H 0 0 0 0 0 0 -3.3841 -0.4903 -0.3896 H 0 0 0 0 0 0 -1.2260 -1.7736 -0.4401 H 0 0 0 0 0 0 3.7145 -1.0853 -0.0272 H 0 0 0 0 0 0 5.9295 -1.0614 -0.7766 H 0 0 0 0 0 0 5.1082 -6.1455 -0.3779 H 0 0 0 0 0 0 6.4402 -6.1886 0.7791 H 0 0 0 0 0 0 4.8386 -5.6541 1.2928 H 0 0 0 0 0 0 9.2381 -2.1734 0.6463 H 0 0 0 0 0 0 9.3327 -2.6625 -1.0462 H 0 0 0 0 0 0 8.7520 -1.0499 -0.6256 H 0 0 0 0 0 0 3.5696 1.7733 0.3729 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 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 22 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 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 30 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03967620 > 30.2104 > 0.000109363 > 1 > ZINC03967620-2278 $$$$ ZINC03967658 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1836 3.6325 0.3235 C 0 0 0 0 0 0 -1.2063 2.1299 0.1282 C 0 0 0 0 0 0 -2.4293 1.4312 -0.0113 C 0 0 0 0 0 0 -2.4459 0.0267 -0.1936 C 0 0 0 0 0 0 -1.2392 -0.7059 -0.2400 C 0 0 0 0 0 0 -0.0356 0.0062 -0.0997 C 0 0 0 0 0 0 -0.0076 1.3918 0.0807 C 0 0 0 0 0 0 1.2930 1.8855 0.1967 N 0 0 0 0 0 0 2.0091 0.8470 0.0907 C 0 0 0 0 0 0 1.3339 -0.4520 -0.1038 C 0 0 0 0 0 0 1.7867 -1.6558 -0.2409 N 0 0 0 0 0 0 3.1224 -1.9033 -0.2155 N 0 0 0 0 0 0 3.6816 -3.1123 -0.3545 C 0 0 0 0 0 0 3.0200 -4.1421 -0.4853 O 0 0 0 0 0 0 5.1610 -3.1283 -0.2864 C 0 0 0 0 0 0 6.1119 -2.1013 -0.5626 C 0 0 0 0 0 0 7.3442 -2.6522 -0.3583 C 0 0 0 0 0 0 7.2289 -3.9523 0.0182 O 0 0 0 0 0 0 5.8958 -4.2378 0.0527 C 0 0 0 0 0 0 5.5518 -5.6391 0.4395 C 0 0 0 0 0 0 3.3827 0.8564 0.1463 O 0 0 0 0 0 0 -0.6260 4.1073 -0.4841 H 0 0 0 0 0 0 -2.1902 4.0503 0.3371 H 0 0 0 0 0 0 -0.6965 3.8807 1.2668 H 0 0 0 0 0 0 -3.3657 1.9697 0.0209 H 0 0 0 0 0 0 -3.3894 -0.4896 -0.2982 H 0 0 0 0 0 0 -1.2351 -1.7778 -0.3784 H 0 0 0 0 0 0 3.7140 -1.0939 -0.0790 H 0 0 0 0 0 0 5.9195 -1.0866 -0.8779 H 0 0 0 0 0 0 8.3574 -2.2845 -0.4372 H 0 0 0 0 0 0 5.0849 -6.1633 -0.3946 H 0 0 0 0 0 0 6.4395 -6.1977 0.7360 H 0 0 0 0 0 0 4.8512 -5.6486 1.2744 H 0 0 0 0 0 0 3.5826 1.7699 0.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03967658 > 34.9363 > 7.30992e-05 > 1 > ZINC03967658-2279 $$$$ ZINC03967912 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.6867 1.2342 -0.6744 C 0 0 0 0 0 0 3.4802 1.8532 -0.0332 C 0 0 0 0 0 0 2.5770 1.0783 0.4642 N 0 0 0 0 0 0 1.4653 1.6252 1.0219 N 0 0 0 0 0 0 0.4753 0.9280 1.5988 C 0 0 0 0 0 0 0.4961 -0.2953 1.7331 O 0 0 0 0 0 0 -0.6487 1.7316 2.1333 C 0 0 0 0 0 0 -1.5722 1.2875 3.0337 C 0 0 0 0 0 0 -2.4143 2.4224 3.2256 C 0 0 0 0 0 0 -2.0332 3.4679 2.4923 N 0 0 0 0 0 0 -0.4745 3.6199 1.1433 H 0 0 0 0 0 0 -0.9485 3.0367 1.8175 N 0 0 0 0 0 0 -3.6186 2.5297 4.1235 C 0 0 0 0 0 0 -4.8356 3.3305 3.7357 C 0 0 0 0 0 0 -3.9445 3.7954 4.8747 C 0 0 0 0 0 0 3.3892 3.3243 0.0118 C 0 0 0 0 0 0 3.1896 4.0572 -1.1773 C 0 0 0 0 0 0 3.0823 5.4614 -1.1348 C 0 0 0 0 0 0 3.1779 6.1388 0.0962 C 0 0 0 0 0 0 3.3854 5.4129 1.2850 C 0 0 0 0 0 0 3.4937 4.0092 1.2427 C 0 0 0 0 0 0 4.7665 1.5308 -1.7200 H 0 0 0 0 0 0 5.5966 1.5484 -0.1631 H 0 0 0 0 0 0 4.6445 0.1446 -0.6400 H 0 0 0 0 0 0 1.4281 2.6307 1.0087 H 0 0 0 0 0 0 -1.6278 0.3054 3.4804 H 0 0 0 0 0 0 -3.7974 1.5918 4.6454 H 0 0 0 0 0 0 -4.7937 3.8912 2.8038 H 0 0 0 0 0 0 -5.8091 2.9172 3.9895 H 0 0 0 0 0 0 -4.3234 3.6930 5.8891 H 0 0 0 0 0 0 -3.3135 4.6641 4.6960 H 0 0 0 0 0 0 3.1108 3.5436 -2.1254 H 0 0 0 0 0 0 2.9273 6.0195 -2.0474 H 0 0 0 0 0 0 3.0974 7.2165 0.1281 H 0 0 0 0 0 0 3.4657 5.9337 2.2290 H 0 0 0 0 0 0 3.6582 3.4565 2.1579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03967912 > 24.4909 > 6.66786e-05 > 1 > ZINC03967912-2280 $$$$ ZINC03968433 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0769 -10.4035 0.5686 C 0 0 0 0 0 0 0.3525 -8.9869 0.9771 C 0 0 1 0 0 0 0.5067 -8.9812 2.0575 H 0 0 0 0 0 0 1.6978 -8.5904 0.3297 C 0 0 0 0 0 0 2.1880 -7.1983 0.7781 C 0 0 0 0 0 0 1.0863 -6.1714 0.7865 C 0 0 0 0 0 0 1.2528 -4.7475 0.8569 C 0 0 0 0 0 0 0.0464 -4.0842 0.8813 C 0 0 0 0 0 0 -1.3059 -5.1747 0.7985 S 0 0 0 0 0 0 -0.2342 -6.5442 0.7397 C 0 0 0 0 0 0 -0.7427 -7.9459 0.6607 C 0 0 0 0 0 0 2.5648 -4.0344 0.9393 C 0 0 0 0 0 0 3.5667 -4.5294 1.4550 O 0 0 0 0 0 0 2.5554 -2.8330 0.3485 N 0 0 0 0 0 0 3.5928 -1.9623 0.3025 N 0 0 0 0 0 0 3.4423 -0.8011 -0.2471 C 0 0 0 0 0 0 2.2213 -0.2121 -0.8680 C 0 0 0 0 0 0 2.3321 1.0635 -1.4593 C 0 0 0 0 0 0 1.2036 1.6491 -2.0565 C 0 0 0 0 0 0 -0.0071 0.9405 -2.0450 C 0 0 0 0 0 0 -0.0378 -0.3225 -1.4360 C 0 0 0 0 0 0 1.0415 -0.8862 -0.8592 N 0 0 0 0 0 0 0.6785 -11.1389 0.8471 H 0 0 0 0 0 0 -1.0081 -10.6877 1.0597 H 0 0 0 0 0 0 -0.2320 -10.4776 -0.5082 H 0 0 0 0 0 0 1.5715 -8.5819 -0.7538 H 0 0 0 0 0 0 2.4665 -9.3341 0.5422 H 0 0 0 0 0 0 3.0080 -6.8809 0.1331 H 0 0 0 0 0 0 2.6097 -7.2739 1.7811 H 0 0 0 0 0 0 -0.1327 -3.0215 0.9593 H 0 0 0 0 0 0 -1.1278 -8.1124 -0.3459 H 0 0 0 0 0 0 -1.5880 -8.0753 1.3374 H 0 0 0 0 0 0 1.7033 -2.4972 -0.0932 H 0 0 0 0 0 0 4.3283 -0.1660 -0.2591 H 0 0 0 0 0 0 3.2732 1.5950 -1.4614 H 0 0 0 0 0 0 1.2664 2.6247 -2.5164 H 0 0 0 0 0 0 -0.8977 1.3548 -2.4946 H 0 0 0 0 0 0 -0.9524 -0.8962 -1.4078 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 11 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 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC03968433 > 2_S_11_4_1_3 > -6.07943 > 0.000116903 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03968433-2281 $$$$ ZINC03968434 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.1845 7.4164 1.9759 C 0 0 0 0 0 0 1.7981 5.9708 1.6311 C 0 0 2 0 0 0 1.9986 5.8135 0.5699 H 0 0 0 0 0 0 0.2907 5.7166 1.8487 C 0 0 0 0 0 0 -0.1438 4.2913 1.4480 C 0 0 0 0 0 0 0.8311 3.2337 1.8995 C 0 0 0 0 0 0 0.6096 1.8144 1.9038 C 0 0 0 0 0 0 1.7015 1.1204 2.3753 C 0 0 0 0 0 0 3.0279 2.1707 2.7754 S 0 0 0 0 0 0 2.0913 3.5678 2.3314 C 0 0 0 0 0 0 2.6454 4.9512 2.4204 C 0 0 0 0 0 0 -0.6504 1.1274 1.4802 C 0 0 0 0 0 0 -1.7658 1.6354 1.5889 O 0 0 0 0 0 0 -0.4385 -0.0704 0.9204 N 0 0 0 0 0 0 -1.3959 -0.9219 0.4787 N 0 0 0 0 0 0 -1.0676 -2.0825 0.0117 C 0 0 0 0 0 0 0.2882 -2.6904 -0.1132 C 0 0 0 0 0 0 0.3884 -3.9600 -0.7190 C 0 0 0 0 0 0 1.6498 -4.5628 -0.8565 C 0 0 0 0 0 0 2.7779 -3.8769 -0.3826 C 0 0 0 0 0 0 2.5967 -2.6185 0.2093 C 0 0 0 0 0 0 1.3883 -2.0384 0.3461 N 0 0 0 0 0 0 1.9921 7.6401 3.0258 H 0 0 0 0 0 0 3.2432 7.5954 1.7860 H 0 0 0 0 0 0 1.6183 8.1288 1.3753 H 0 0 0 0 0 0 -0.3111 6.4480 1.3084 H 0 0 0 0 0 0 0.0671 5.8604 2.9068 H 0 0 0 0 0 0 -0.2480 4.2403 0.3640 H 0 0 0 0 0 0 -1.1375 4.1035 1.8550 H 0 0 0 0 0 0 1.8082 0.0543 2.5153 H 0 0 0 0 0 0 2.6811 5.2381 3.4719 H 0 0 0 0 0 0 3.6758 4.9647 2.0635 H 0 0 0 0 0 0 0.5121 -0.4190 0.8258 H 0 0 0 0 0 0 -1.8938 -2.7012 -0.3392 H 0 0 0 0 0 0 -0.4910 -4.4739 -1.0807 H 0 0 0 0 0 0 1.7496 -5.5342 -1.3187 H 0 0 0 0 0 0 3.7660 -4.3049 -0.4704 H 0 0 0 0 0 0 3.4423 -2.0619 0.5859 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 11 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 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC03968434 > 2_R_11_4_1_3 > -5.8155 > 8.7253e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03968434-2282 $$$$ ZINC03968512 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2380 1.6307 -0.8073 C 0 0 0 0 0 0 -0.9972 1.2790 0.4797 C 0 0 0 0 0 0 -0.3859 0.0544 1.1749 C 0 0 0 0 0 0 -2.4664 1.1155 0.2395 C 0 0 0 0 0 0 -3.4817 1.8790 0.7585 C 0 0 0 0 0 0 -4.7811 1.4603 0.3422 C 0 0 0 0 0 0 -4.7331 0.3928 -0.5239 C 0 0 0 0 0 0 -3.0978 -0.1357 -0.8039 S 0 0 0 0 0 0 -6.0361 2.1379 0.7718 C 0 0 0 0 0 0 -6.0696 3.3240 1.0934 O 0 0 0 0 0 0 -7.0874 1.3122 0.8591 N 0 0 0 0 0 0 -8.3462 1.6825 1.2115 N 0 0 0 0 0 0 -9.2442 0.7704 1.3635 C 0 0 0 0 0 0 -9.0108 -0.6585 1.3515 C 0 0 0 0 0 0 -9.6514 -1.6830 0.7121 C 0 0 0 0 0 0 -8.9966 -2.8981 1.0768 C 0 0 0 0 0 0 -7.9880 -2.5912 1.9494 C 0 0 0 0 0 0 -8.0111 -1.2226 2.1198 N 0 0 0 0 0 0 -7.4129 -0.6987 2.7472 H 0 0 0 0 0 0 -0.3093 0.8313 -1.5453 H 0 0 0 0 0 0 0.8196 1.8043 -0.6074 H 0 0 0 0 0 0 -0.6403 2.5371 -1.2611 H 0 0 0 0 0 0 -0.8660 2.1224 1.1595 H 0 0 0 0 0 0 0.6704 0.2118 1.3944 H 0 0 0 0 0 0 -0.8914 -0.1505 2.1191 H 0 0 0 0 0 0 -0.4661 -0.8389 0.5549 H 0 0 0 0 0 0 -3.3458 2.7210 1.4230 H 0 0 0 0 0 0 -5.5439 -0.1065 -1.0339 H 0 0 0 0 0 0 -6.9649 0.3368 0.6329 H 0 0 0 0 0 0 -10.2784 1.0792 1.5211 H 0 0 0 0 0 0 -10.4956 -1.5739 0.0456 H 0 0 0 0 0 0 -9.2482 -3.8952 0.7426 H 0 0 0 0 0 0 -7.2732 -3.2167 2.4675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 M END > ZINC03968512 > 7.40329 > 6.12646e-05 > 1 > ZINC03968512-2283 $$$$ ZINC03968545 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.6611 -2.3277 -4.0426 C 0 0 0 0 0 0 -3.7440 -0.9552 -3.7517 C 0 0 0 0 0 0 -3.2646 -0.4625 -2.5230 C 0 0 0 0 0 0 -2.6934 -1.3350 -1.5588 C 0 0 0 0 0 0 -2.6127 -2.7200 -1.8712 C 0 0 0 0 0 0 -3.0953 -3.2077 -3.1035 C 0 0 0 0 0 0 -2.0483 -3.6257 -0.9537 C 0 0 0 0 0 0 -1.5624 -3.1672 0.2805 C 0 0 0 0 0 0 -1.6358 -1.8030 0.6090 C 0 0 0 0 0 0 -2.1949 -0.8682 -0.3066 C 0 0 0 0 0 0 -2.2869 0.5661 0.0614 C 0 0 0 0 0 0 -1.2991 1.3263 0.3921 N 0 0 0 0 0 0 -0.0263 0.8557 0.3097 N 0 0 0 0 0 0 1.0577 1.5357 0.7100 C 0 0 0 0 0 0 1.0039 2.6602 1.2054 O 0 0 0 0 0 0 2.4110 0.8315 0.5359 C 0 0 0 0 0 0 3.0669 0.5581 1.9061 C 0 0 0 0 0 0 4.4349 -0.1283 1.7495 C 0 0 0 0 0 0 5.3714 0.6979 0.8536 C 0 0 0 0 0 0 4.7279 0.9826 -0.5130 C 0 0 0 0 0 0 3.3595 1.6669 -0.3507 C 0 0 0 0 0 0 -1.1530 -1.4229 1.8317 O 0 0 0 0 0 0 -4.0293 -2.7052 -4.9858 H 0 0 0 0 0 0 -4.1754 -0.2766 -4.4737 H 0 0 0 0 0 0 -3.3443 0.6003 -2.3485 H 0 0 0 0 0 0 -3.0337 -4.2612 -3.3362 H 0 0 0 0 0 0 -1.9873 -4.6785 -1.1891 H 0 0 0 0 0 0 -1.1358 -3.8681 0.9837 H 0 0 0 0 0 0 -3.2822 1.0114 0.0468 H 0 0 0 0 0 0 0.0839 -0.0739 -0.0699 H 0 0 0 0 0 0 2.2415 -0.1267 0.0425 H 0 0 0 0 0 0 3.1918 1.4963 2.4503 H 0 0 0 0 0 0 2.4115 -0.0632 2.5184 H 0 0 0 0 0 0 4.3006 -1.1230 1.3224 H 0 0 0 0 0 0 4.8913 -0.2734 2.7295 H 0 0 0 0 0 0 6.3180 0.1733 0.7186 H 0 0 0 0 0 0 5.6104 1.6410 1.3476 H 0 0 0 0 0 0 4.6098 0.0493 -1.0650 H 0 0 0 0 0 0 5.3888 1.6120 -1.1102 H 0 0 0 0 0 0 2.9100 1.8303 -1.3311 H 0 0 0 0 0 0 3.4996 2.6571 0.0874 H 0 0 0 0 0 0 -1.2248 -0.4884 1.9912 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 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03968545 > 37.6721 > 0.000126419 > 1 > ZINC03968545-2284 $$$$ ZINC03968549 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.5618 7.4060 1.8218 C 0 0 0 0 0 0 -5.6700 6.4815 0.6011 C 0 0 0 0 0 0 -5.6072 7.2751 -0.7115 C 0 0 0 0 0 0 -4.6597 5.3769 0.6403 C 0 0 0 0 0 0 -4.9069 4.0293 0.7207 C 0 0 0 0 0 0 -3.7239 3.2307 0.7319 C 0 0 0 0 0 0 -2.5801 3.9937 0.6859 C 0 0 0 0 0 0 -2.9419 5.6941 0.5934 S 0 0 0 0 0 0 -3.7382 1.7427 0.8245 C 0 0 0 0 0 0 -4.6900 1.1190 1.2921 O 0 0 0 0 0 0 -2.6553 1.1591 0.2960 N 0 0 0 0 0 0 -2.4027 -0.1718 0.2730 N 0 0 0 0 0 0 -1.2928 -0.6133 -0.2232 C 0 0 0 0 0 0 -0.1558 0.1579 -0.8030 C 0 0 0 0 0 0 0.9307 -0.5688 -1.3326 C 0 0 0 0 0 0 2.0190 0.1224 -1.8902 C 0 0 0 0 0 0 1.9898 1.5248 -1.9019 C 0 0 0 0 0 0 0.8745 2.1758 -1.3551 C 0 0 0 0 0 0 -0.1702 1.5170 -0.8163 N 0 0 0 0 0 0 -5.6691 6.8409 2.7483 H 0 0 0 0 0 0 -4.5980 7.9147 1.8541 H 0 0 0 0 0 0 -6.3400 8.1694 1.8096 H 0 0 0 0 0 0 -6.6599 6.0241 0.6427 H 0 0 0 0 0 0 -5.7467 6.6181 -1.5705 H 0 0 0 0 0 0 -6.3858 8.0373 -0.7497 H 0 0 0 0 0 0 -4.6461 7.7761 -0.8300 H 0 0 0 0 0 0 -5.8896 3.5813 0.7705 H 0 0 0 0 0 0 -1.5500 3.6683 0.7093 H 0 0 0 0 0 0 -1.9230 1.7324 -0.1144 H 0 0 0 0 0 0 -1.1714 -1.6967 -0.2182 H 0 0 0 0 0 0 0.9364 -1.6495 -1.3175 H 0 0 0 0 0 0 2.8610 -0.4145 -2.3025 H 0 0 0 0 0 0 2.8060 2.0940 -2.3226 H 0 0 0 0 0 0 0.8183 3.2544 -1.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 M END > ZINC03968549 > -19.9649 > 8.07273e-05 > 1 > ZINC03968549-2285 $$$$ ZINC03968602 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.9784 -0.8790 -1.6737 C 0 0 0 0 0 0 6.7965 -0.1727 -1.1024 C 0 0 0 0 0 0 6.5781 1.1797 -1.0297 C 0 0 0 0 0 0 5.3312 1.5214 -0.4247 C 0 0 0 0 0 0 4.6296 0.4098 -0.0167 C 0 0 0 0 0 0 5.4715 -1.0641 -0.4039 S 0 0 0 0 0 0 4.8797 2.9285 -0.2267 C 0 0 0 0 0 0 5.6703 3.8649 -0.1231 O 0 0 0 0 0 0 3.5486 3.0773 -0.2414 N 0 0 0 0 0 0 2.8904 4.2565 -0.0941 N 0 0 0 0 0 0 1.6021 4.2495 -0.0662 C 0 0 0 0 0 0 0.7641 3.0364 -0.0594 C 0 0 0 0 0 0 -0.2869 2.7945 -0.9071 C 0 0 0 0 0 0 -0.7968 1.5430 -0.5915 N 0 0 0 0 0 0 -1.5748 1.1201 -1.0762 H 0 0 0 0 0 0 -0.1096 0.9726 0.4650 C 0 0 0 0 0 0 0.8841 1.9228 0.8441 C 0 0 0 0 0 0 1.7155 1.5894 1.9413 C 0 0 0 0 0 0 1.5841 0.3539 2.6074 C 0 0 0 0 0 0 0.6069 -0.5732 2.1978 C 0 0 0 0 0 0 -0.2477 -0.2612 1.1241 C 0 0 0 0 0 0 -0.8517 3.6295 -2.0113 C 0 0 0 0 0 0 7.6758 -1.5509 -2.4770 H 0 0 0 0 0 0 8.7018 -0.1721 -2.0805 H 0 0 0 0 0 0 8.4805 -1.4712 -0.9086 H 0 0 0 0 0 0 7.2592 1.9399 -1.3867 H 0 0 0 0 0 0 3.6828 0.3504 0.5006 H 0 0 0 0 0 0 2.9685 2.2644 -0.3788 H 0 0 0 0 0 0 1.0855 5.2098 -0.0581 H 0 0 0 0 0 0 2.4625 2.2974 2.2730 H 0 0 0 0 0 0 2.2312 0.1192 3.4424 H 0 0 0 0 0 0 0.5075 -1.5183 2.7146 H 0 0 0 0 0 0 -1.0052 -0.9659 0.8157 H 0 0 0 0 0 0 -1.2995 4.5419 -1.6162 H 0 0 0 0 0 0 -0.0716 3.9182 -2.7168 H 0 0 0 0 0 0 -1.6207 3.0935 -2.5680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03968602 > 13.2799 > 6.73495e-05 > 1 > ZINC03968602-2286 $$$$ ZINC03968609 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.9897 12.0633 4.4407 C 0 0 0 0 0 0 -0.5120 11.8753 4.4367 C 0 0 0 0 0 0 0.5162 12.4220 5.1524 C 0 0 0 0 0 0 1.7084 11.8207 4.6586 C 0 0 0 0 0 0 1.3277 10.9478 3.6774 C 0 0 0 0 0 0 -0.0319 10.9717 3.5404 O 0 0 0 0 0 0 2.1230 10.0620 2.8059 C 0 0 0 0 0 0 3.3524 10.0406 2.8625 O 0 0 0 0 0 0 1.3927 9.3135 1.9712 N 0 0 0 0 0 0 1.8817 8.4968 1.0055 N 0 0 0 0 0 0 1.0520 7.8700 0.2442 C 0 0 0 0 0 0 -0.4181 8.0107 0.2725 C 0 0 0 0 0 0 -1.3000 6.9593 0.2743 C 0 0 0 0 0 0 -2.5819 7.4873 0.3161 N 0 0 0 0 0 0 -3.4171 6.9213 0.3357 H 0 0 0 0 0 0 -2.5550 8.8699 0.3192 C 0 0 0 0 0 0 -1.1770 9.2368 0.2677 C 0 0 0 0 0 0 -0.8808 10.6219 0.2267 C 0 0 0 0 0 0 -1.9038 11.5910 0.2669 C 0 0 0 0 0 0 -3.2535 11.1974 0.3361 C 0 0 0 0 0 0 -3.5819 9.8295 0.3578 C 0 0 0 0 0 0 -1.0486 5.4854 0.2586 C 0 0 0 0 0 0 -2.3911 11.9988 3.4288 H 0 0 0 0 0 0 -2.4737 11.2965 5.0453 H 0 0 0 0 0 0 -2.2575 13.0379 4.8484 H 0 0 0 0 0 0 0.4248 13.1652 5.9313 H 0 0 0 0 0 0 2.7277 11.9987 4.9699 H 0 0 0 0 0 0 0.3864 9.3999 2.0161 H 0 0 0 0 0 0 1.4626 7.1560 -0.4703 H 0 0 0 0 0 0 0.1488 10.9438 0.1626 H 0 0 0 0 0 0 -1.6497 12.6421 0.2410 H 0 0 0 0 0 0 -4.0344 11.9450 0.3631 H 0 0 0 0 0 0 -4.6162 9.5237 0.3994 H 0 0 0 0 0 0 -0.3756 5.1986 1.0675 H 0 0 0 0 0 0 -1.9720 4.9185 0.3788 H 0 0 0 0 0 0 -0.5894 5.1811 -0.6825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03968609 > 18.2026 > 0.000116504 > 1 > ZINC03968609-2287 $$$$ ZINC03968652 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.4742 7.8488 -4.9862 C 0 0 0 0 0 0 -1.3515 6.4975 -5.3530 C 0 0 0 0 0 0 -2.1402 6.0031 -6.4134 C 0 0 0 0 0 0 -2.9828 6.9112 -7.0841 C 0 0 0 0 0 0 -3.1029 8.2076 -6.7353 N 0 0 0 0 0 0 -2.3633 8.6639 -5.7069 C 0 0 0 0 0 0 -2.0640 4.6052 -6.8726 C 0 0 0 0 0 0 -2.1399 3.5648 -6.1168 N 0 0 0 0 0 0 -2.4472 3.7216 -4.8046 N 0 0 0 0 0 0 -2.4342 2.7441 -3.8883 C 0 0 0 0 0 0 -2.0748 1.5917 -4.1233 O 0 0 0 0 0 0 -2.8202 3.2135 -2.5246 C 0 0 0 0 0 0 -3.8338 4.1203 -2.3116 C 0 0 0 0 0 0 -4.0657 4.4595 -0.6212 S 0 0 0 0 0 0 -2.7892 3.3565 -0.1955 C 0 0 0 0 0 0 -2.2303 2.7589 -1.2985 C 0 0 0 0 0 0 -1.1323 1.7336 -1.1659 C 0 0 0 0 0 0 -0.4998 1.7139 0.2420 C 0 0 0 0 0 0 -1.5545 1.8233 1.3605 C 0 0 0 0 0 0 -2.3922 3.1068 1.2221 C 0 0 0 0 0 0 -0.8913 8.2592 -4.1744 H 0 0 0 0 0 0 -0.6618 5.8537 -4.8254 H 0 0 0 0 0 0 -3.5917 6.5894 -7.9169 H 0 0 0 0 0 0 -2.4801 9.7075 -5.4544 H 0 0 0 0 0 0 -1.9397 4.4442 -7.9444 H 0 0 0 0 0 0 -2.6958 4.6534 -4.5146 H 0 0 0 0 0 0 -4.4828 4.5883 -3.0368 H 0 0 0 0 0 0 -0.3532 1.9012 -1.9103 H 0 0 0 0 0 0 -1.5436 0.7471 -1.3838 H 0 0 0 0 0 0 0.1059 0.8159 0.3668 H 0 0 0 0 0 0 0.1836 2.5591 0.3321 H 0 0 0 0 0 0 -2.2163 0.9584 1.2962 H 0 0 0 0 0 0 -1.0866 1.7814 2.3444 H 0 0 0 0 0 0 -1.8128 3.9589 1.5785 H 0 0 0 0 0 0 -3.2765 3.0470 1.8574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03968652 > -11.9463 > 0.000102331 > 1 > ZINC03968652-2288 $$$$ ZINC03968673 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1368 1.5192 -2.0320 C 0 0 0 0 0 0 1.0547 2.2574 -2.0865 C 0 0 0 0 0 0 1.0915 3.5159 -1.4687 C 0 0 0 0 0 0 0.0356 4.0480 -0.8227 N 0 0 0 0 0 0 -1.1259 3.3450 -0.7669 C 0 0 0 0 0 0 -1.2412 2.0718 -1.3626 C 0 0 0 0 0 0 -2.3211 3.8987 -0.0682 C 0 0 0 0 0 0 -2.4664 5.0517 0.4997 N 0 0 0 0 0 0 -1.4499 5.9480 0.4902 N 0 0 0 0 0 0 -1.4522 7.1441 1.0920 C 0 0 0 0 0 0 -2.4331 7.6081 1.6721 O 0 0 0 0 0 0 -0.1636 7.8884 0.9354 C 0 0 0 0 0 0 1.0541 7.2471 0.8872 C 0 0 0 0 0 0 2.3768 8.3569 0.6837 S 0 0 0 0 0 0 1.2806 9.7076 0.6968 C 0 0 0 0 0 0 -0.0280 9.3157 0.8452 C 0 0 0 0 0 0 -1.1513 10.3238 0.8623 C 0 0 0 0 0 0 -0.6553 11.7788 1.0076 C 0 0 0 0 0 0 0.6053 12.0625 0.1688 C 0 0 0 0 0 0 1.7549 11.1154 0.5521 C 0 0 0 0 0 0 -0.2036 0.5460 -2.4965 H 0 0 0 0 0 0 1.9265 1.8689 -2.5927 H 0 0 0 0 0 0 1.9920 4.1119 -1.4900 H 0 0 0 0 0 0 -2.1676 1.5172 -1.3131 H 0 0 0 0 0 0 -3.1903 3.2417 -0.0323 H 0 0 0 0 0 0 -0.6183 5.6372 -0.0056 H 0 0 0 0 0 0 1.2569 6.1883 0.9611 H 0 0 0 0 0 0 -1.8513 10.1113 1.6707 H 0 0 0 0 0 0 -1.7236 10.2328 -0.0612 H 0 0 0 0 0 0 -0.4134 11.9605 2.0557 H 0 0 0 0 0 0 -1.4562 12.4742 0.7550 H 0 0 0 0 0 0 0.9196 13.1010 0.2763 H 0 0 0 0 0 0 0.3609 11.9199 -0.8847 H 0 0 0 0 0 0 2.1915 11.4369 1.4982 H 0 0 0 0 0 0 2.5509 11.1718 -0.1911 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03968673 > -5.57626 > 0.000100178 > 1 > ZINC03968673-2289 $$$$ ZINC03968674 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4209 1.2920 0.7089 C 0 0 0 0 0 0 3.5090 2.0453 1.1794 C 0 0 0 0 0 0 3.3775 3.2836 1.6886 N 0 0 0 0 0 0 2.1447 3.8165 1.7605 C 0 0 0 0 0 0 0.9950 3.1477 1.3085 C 0 0 0 0 0 0 1.1315 1.8530 0.7621 C 0 0 0 0 0 0 -0.0222 1.0744 0.2672 C 0 0 0 0 0 0 -1.0019 1.5202 -0.4447 N 0 0 0 0 0 0 -0.9947 2.8022 -0.8970 N 0 0 0 0 0 0 -1.9799 3.3732 -1.6032 C 0 0 0 0 0 0 -3.0308 2.8033 -1.8915 O 0 0 0 0 0 0 -1.7094 4.8022 -1.9410 C 0 0 0 0 0 0 -0.4620 5.2552 -2.3070 C 0 0 0 0 0 0 -0.4604 6.9586 -2.6604 S 0 0 0 0 0 0 -2.1641 7.0593 -2.3225 C 0 0 0 0 0 0 -2.6959 5.8436 -1.9685 C 0 0 0 0 0 0 -4.1658 5.6852 -1.6703 C 0 0 0 0 0 0 -4.8825 7.0363 -1.4623 C 0 0 0 0 0 0 -4.4421 8.0982 -2.4888 C 0 0 0 0 0 0 -2.9234 8.3402 -2.4332 C 0 0 0 0 0 0 2.5864 0.3026 0.3071 H 0 0 0 0 0 0 4.5110 1.6436 1.1437 H 0 0 0 0 0 0 2.0713 4.8040 2.1918 H 0 0 0 0 0 0 0.0276 3.6168 1.4206 H 0 0 0 0 0 0 -0.0346 0.0135 0.5197 H 0 0 0 0 0 0 -0.1937 3.3630 -0.6488 H 0 0 0 0 0 0 0.4531 4.6936 -2.4224 H 0 0 0 0 0 0 -4.3177 5.0564 -0.7924 H 0 0 0 0 0 0 -4.6385 5.1568 -2.4992 H 0 0 0 0 0 0 -4.6489 7.4079 -0.4638 H 0 0 0 0 0 0 -5.9632 6.8942 -1.4908 H 0 0 0 0 0 0 -4.9799 9.0346 -2.3377 H 0 0 0 0 0 0 -4.7095 7.7458 -3.4860 H 0 0 0 0 0 0 -2.6862 8.9632 -1.5704 H 0 0 0 0 0 0 -2.6004 8.8963 -3.3139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03968674 > -11.6777 > 0.000117043 > 1 > ZINC03968674-2290 $$$$ ZINC03968753 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2085 -0.6202 -1.4304 C 0 0 0 0 0 0 2.2875 -1.2499 -0.0687 C 0 0 0 0 0 0 2.3963 -2.6629 0.1129 C 0 0 0 0 0 0 2.4796 -3.0384 1.4268 C 0 0 0 0 0 0 2.4289 -1.6626 2.4884 S 0 0 0 0 0 0 2.2774 -0.5737 1.1348 C 0 0 0 0 0 0 2.1622 0.8418 1.4234 C 0 0 0 0 0 0 1.2227 1.6267 1.0218 N 0 0 0 0 0 0 0.1846 1.0945 0.3274 N 0 0 0 0 0 0 -0.8251 1.7802 -0.2184 C 0 0 0 0 0 0 -0.9809 2.9994 -0.1256 O 0 0 0 0 0 0 -1.7821 0.9061 -0.9815 C 0 0 0 0 0 0 -2.9563 1.4500 -1.5806 C 0 0 0 0 0 0 -3.5671 0.3827 -2.1754 C 0 0 0 0 0 0 -2.7641 -0.7078 -1.9203 N 0 0 0 0 0 0 -2.9567 -1.6509 -2.2320 H 0 0 0 0 0 0 -1.6688 -0.4041 -1.1949 N 0 0 0 0 0 0 -4.8365 0.2963 -2.9609 C 0 0 0 0 0 0 -5.7463 -0.9048 -2.8643 C 0 0 0 0 0 0 -4.9754 -0.6369 -4.1398 C 0 0 0 0 0 0 2.5321 0.4210 -1.4206 H 0 0 0 0 0 0 2.8427 -1.1451 -2.1448 H 0 0 0 0 0 0 1.1899 -0.6463 -1.8186 H 0 0 0 0 0 0 2.4140 -3.3494 -0.7220 H 0 0 0 0 0 0 2.5705 -4.0341 1.8373 H 0 0 0 0 0 0 2.9612 1.2619 2.0351 H 0 0 0 0 0 0 0.1915 0.0931 0.1798 H 0 0 0 0 0 0 -3.2847 2.4792 -1.5624 H 0 0 0 0 0 0 -5.3113 1.2726 -3.0426 H 0 0 0 0 0 0 -5.4264 -1.7391 -2.2433 H 0 0 0 0 0 0 -6.8187 -0.7199 -2.8751 H 0 0 0 0 0 0 -5.5347 -0.2737 -4.9999 H 0 0 0 0 0 0 -4.1387 -1.2917 -4.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968753 > 34.0201 > 0.000148031 > 1 > ZINC03968753-2291 $$$$ ZINC03968753 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.0063 -0.8965 -1.5015 C 0 0 0 0 0 0 2.1944 -1.2672 -0.0573 C 0 0 0 0 0 0 2.2585 -2.6251 0.3818 C 0 0 0 0 0 0 2.4571 -2.7517 1.7305 C 0 0 0 0 0 0 2.5816 -1.2012 2.5076 S 0 0 0 0 0 0 2.3375 -0.3789 0.9897 C 0 0 0 0 0 0 2.3023 1.0699 1.0043 C 0 0 0 0 0 0 1.3283 1.7997 0.5813 N 0 0 0 0 0 0 0.1987 1.1781 0.1602 N 0 0 0 0 0 0 -0.8516 1.7861 -0.4087 C 0 0 0 0 0 0 -0.8931 2.9931 -0.6446 O 0 0 0 0 0 0 -1.9566 0.8903 -0.8191 C 0 0 0 0 0 0 -2.9123 1.1932 -1.7437 C 0 0 0 0 0 0 -3.7059 0.0090 -1.7868 C 0 0 0 0 0 0 -3.2724 -0.9303 -0.9507 N 0 0 0 0 0 0 -1.6922 -0.8590 0.3824 H 0 0 0 0 0 0 -2.1969 -0.3809 -0.3504 N 0 0 0 0 0 0 -4.9139 -0.2674 -2.6330 C 0 0 0 0 0 0 -4.8410 -1.2523 -3.7750 C 0 0 0 0 0 0 -4.9895 0.2235 -4.0599 C 0 0 0 0 0 0 2.5398 -1.5851 -2.1572 H 0 0 0 0 0 0 0.9542 -0.9263 -1.7860 H 0 0 0 0 0 0 2.3799 0.1044 -1.7205 H 0 0 0 0 0 0 2.1647 -3.4569 -0.3030 H 0 0 0 0 0 0 2.5498 -3.6574 2.3143 H 0 0 0 0 0 0 3.1877 1.5622 1.4082 H 0 0 0 0 0 0 0.2131 0.1748 0.2466 H 0 0 0 0 0 0 -3.0180 2.1137 -2.2992 H 0 0 0 0 0 0 -5.8287 -0.2480 -2.0439 H 0 0 0 0 0 0 -3.8749 -1.7131 -3.9718 H 0 0 0 0 0 0 -5.7058 -1.8919 -3.9370 H 0 0 0 0 0 0 -5.9549 0.5751 -4.4175 H 0 0 0 0 0 0 -4.1235 0.7460 -4.4617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968753 > 19.8193 > 0.000150886 > 1 > ZINC03968753-2292 $$$$ ZINC03968761 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.7779 10.6624 -1.6711 C 0 0 0 0 0 0 6.0142 9.3526 -1.4273 C 0 0 1 0 0 0 5.6191 9.0112 -2.3856 H 0 0 0 0 0 0 6.9463 8.2395 -0.9009 C 0 0 0 0 0 0 6.2232 6.8903 -0.7082 C 0 0 0 0 0 0 4.8660 7.0424 -0.0705 C 0 0 0 0 0 0 4.0551 5.9878 0.4690 C 0 0 0 0 0 0 2.8667 6.4549 0.9830 C 0 0 0 0 0 0 2.6910 8.1724 0.7741 S 0 0 0 0 0 0 4.2529 8.2681 0.0136 C 0 0 0 0 0 0 4.8158 9.5607 -0.4777 C 0 0 0 0 0 0 4.4290 4.5423 0.5107 C 0 0 0 0 0 0 5.5770 4.1486 0.7087 O 0 0 0 0 0 0 3.3992 3.7275 0.2456 N 0 0 0 0 0 0 3.4616 2.3735 0.2113 N 0 0 0 0 0 0 2.4227 1.6946 -0.1379 C 0 0 0 0 0 0 1.1454 2.2404 -0.6372 C 0 0 0 0 0 0 0.9307 3.4082 -1.4266 C 0 0 0 0 0 0 -0.4200 3.4550 -1.6367 C 0 0 0 0 0 0 -1.0436 2.3936 -1.0468 O 0 0 0 0 0 0 -0.0709 1.6500 -0.4491 C 0 0 0 0 0 0 7.5898 10.5176 -2.3844 H 0 0 0 0 0 0 6.1190 11.4313 -2.0755 H 0 0 0 0 0 0 7.2118 11.0478 -0.7478 H 0 0 0 0 0 0 7.3495 8.5554 0.0624 H 0 0 0 0 0 0 7.8044 8.1041 -1.5600 H 0 0 0 0 0 0 6.8603 6.2338 -0.1149 H 0 0 0 0 0 0 6.1100 6.4040 -1.6774 H 0 0 0 0 0 0 2.0893 5.9020 1.4894 H 0 0 0 0 0 0 5.1293 10.1471 0.3867 H 0 0 0 0 0 0 4.0392 10.1415 -0.9766 H 0 0 0 0 0 0 2.5007 4.1330 0.0366 H 0 0 0 0 0 0 2.4854 0.6092 -0.0507 H 0 0 0 0 0 0 1.6561 4.1113 -1.8111 H 0 0 0 0 0 0 -1.0732 4.1318 -2.1701 H 0 0 0 0 0 0 -0.4099 0.7580 0.0588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC03968761 > 2_S_11_4_1_3 > 18.9969 > 0.000112215 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03968761-2293 $$$$ ZINC03968762 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.4995 -4.6811 -1.5276 C 0 0 0 0 0 0 -7.5858 -3.7247 -0.7478 C 0 0 2 0 0 0 -8.0711 -3.4978 0.2032 H 0 0 0 0 0 0 -7.4016 -2.3818 -1.4889 C 0 0 0 0 0 0 -6.5440 -1.3754 -0.6946 C 0 0 0 0 0 0 -5.3215 -2.0114 -0.0871 C 0 0 0 0 0 0 -4.1790 -1.3215 0.4388 C 0 0 0 0 0 0 -3.2441 -2.1850 0.9633 C 0 0 0 0 0 0 -3.7246 -3.8489 0.8002 S 0 0 0 0 0 0 -5.2096 -3.3747 0.0271 C 0 0 0 0 0 0 -6.2220 -4.3738 -0.4276 C 0 0 0 0 0 0 -4.0101 0.1618 0.4677 C 0 0 0 0 0 0 -4.9476 0.9399 0.6361 O 0 0 0 0 0 0 -2.7524 0.5528 0.2231 N 0 0 0 0 0 0 -2.3274 1.8398 0.1837 N 0 0 0 0 0 0 -1.1083 2.1002 -0.1453 C 0 0 0 0 0 0 -0.1007 1.1299 -0.6162 C 0 0 0 0 0 0 -0.3021 -0.0443 -1.3995 C 0 0 0 0 0 0 0.9465 -0.5724 -1.5805 C 0 0 0 0 0 0 1.8966 0.2011 -0.9784 O 0 0 0 0 0 0 1.2423 1.2484 -0.4026 C 0 0 0 0 0 0 -8.0746 -4.9343 -2.4995 H 0 0 0 0 0 0 -8.6535 -5.6108 -0.9790 H 0 0 0 0 0 0 -9.4799 -4.2358 -1.6994 H 0 0 0 0 0 0 -8.3666 -1.9323 -1.7253 H 0 0 0 0 0 0 -6.9131 -2.5775 -2.4444 H 0 0 0 0 0 0 -7.1497 -0.9405 0.1014 H 0 0 0 0 0 0 -6.2668 -0.5453 -1.3451 H 0 0 0 0 0 0 -2.3166 -1.9499 1.4640 H 0 0 0 0 0 0 -5.8344 -4.8716 -1.3170 H 0 0 0 0 0 0 -6.3462 -5.1503 0.3281 H 0 0 0 0 0 0 -2.0534 -0.1482 0.0352 H 0 0 0 0 0 0 -0.7814 3.1374 -0.0622 H 0 0 0 0 0 0 -1.2232 -0.4449 -1.7988 H 0 0 0 0 0 0 1.3251 -1.4425 -2.0991 H 0 0 0 0 0 0 1.8676 1.9648 0.1115 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 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 1 0 0 0 21 36 1 0 0 0 M END > ZINC03968762 > 2_R_11_4_1_3 > 18.7536 > 6.85494e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03968762-2294 $$$$ ZINC03969325 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.2107 2.9048 -3.1516 C 0 0 0 0 0 0 -1.1225 2.4767 -2.1487 C 0 0 1 0 0 0 -0.2989 2.0934 -2.7520 H 0 0 0 0 0 0 -0.5267 3.6428 -1.2881 C 0 0 0 0 0 0 -1.5874 4.2981 -0.3569 C 0 0 0 0 0 0 -0.9525 5.4311 0.4806 C 0 0 2 0 0 0 -1.7148 5.8717 1.1241 H 0 0 0 0 0 0 -0.3864 6.5159 -0.4595 C 0 0 0 0 0 0 0.6933 5.8879 -1.3657 C 0 0 2 0 0 0 1.0929 6.6514 -2.0341 H 0 0 0 0 0 0 0.0635 4.7544 -2.2037 C 0 0 0 0 0 0 1.8360 5.3209 -0.5008 C 0 0 0 0 0 0 1.2602 4.2435 0.4380 C 0 0 0 0 0 0 0.1834 4.8597 1.3544 C 0 0 0 0 0 0 0.6349 3.1103 -0.3972 C 0 0 0 0 0 0 2.2992 3.7074 1.2279 O 0 0 0 0 0 0 -1.7089 1.4462 -1.2958 N 0 0 0 0 0 0 -1.1445 0.3193 -1.0933 C 0 0 0 0 0 0 0.0788 -0.2289 -1.7259 C 0 0 0 0 0 0 1.2001 -0.4912 -0.9093 C 0 0 0 0 0 0 2.3819 -1.0235 -1.4599 C 0 0 0 0 0 0 2.4483 -1.3087 -2.8362 C 0 0 0 0 0 0 1.3339 -1.0599 -3.6589 C 0 0 0 0 0 0 0.1522 -0.5226 -3.1127 C 0 0 0 0 0 0 -0.9045 -0.2958 -3.9502 O 0 0 0 0 0 0 -1.8303 3.6020 -3.8966 H 0 0 0 0 0 0 -2.5933 2.0465 -3.7033 H 0 0 0 0 0 0 -3.0626 3.3697 -2.6565 H 0 0 0 0 0 0 -2.4151 4.7013 -0.9396 H 0 0 0 0 0 0 -2.0238 3.5521 0.3087 H 0 0 0 0 0 0 -1.1859 6.9460 -1.0646 H 0 0 0 0 0 0 0.0348 7.3387 0.1198 H 0 0 0 0 0 0 0.8090 4.3316 -2.8788 H 0 0 0 0 0 0 -0.7106 5.1874 -2.8365 H 0 0 0 0 0 0 2.3061 6.1226 0.0700 H 0 0 0 0 0 0 2.6132 4.8956 -1.1378 H 0 0 0 0 0 0 -0.2134 4.1057 2.0361 H 0 0 0 0 0 0 0.6082 5.6480 1.9768 H 0 0 0 0 0 0 0.2729 2.3401 0.2831 H 0 0 0 0 0 0 1.3978 2.6370 -1.0167 H 0 0 0 0 0 0 2.6731 4.4021 1.7478 H 0 0 0 0 0 0 -1.6050 -0.3542 -0.3658 H 0 0 0 0 0 0 1.1612 -0.2699 0.1481 H 0 0 0 0 0 0 3.2370 -1.2111 -0.8259 H 0 0 0 0 0 0 3.3528 -1.7180 -3.2625 H 0 0 0 0 0 0 1.3849 -1.2807 -4.7154 H 0 0 0 0 0 0 -1.6157 0.1579 -3.5161 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 4 1 0 0 0 2 17 1 0 0 0 4 11 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 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 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 M END > ZINC03969325 > 2_S_17_4_1_3 > 6_S_14_5_8_7 > 9_R_12_11_8_10 > 38.9566 > 0.000109002 > 1 > 2_S_17_4_1_3 > 6_S_14_5_8_7 > 9_R_12_11_8_10 > 2_S_17_4_1_3 > 6_S_14_5_8_7 > 9_R_12_11_8_10 > ZINC03969325-2295 $$$$ ZINC03969763 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.6330 5.7184 1.2889 C 0 0 0 0 0 0 0.8217 4.1971 1.3407 C 0 0 0 0 0 0 0.9896 3.5739 -0.0532 C 0 0 0 0 0 0 1.1694 2.0630 0.0156 C 0 0 0 0 0 0 2.4271 1.4144 -0.0226 C 0 0 0 0 0 0 2.4785 -0.0065 0.0388 C 0 0 0 0 0 0 1.2582 -0.7283 0.1600 C 0 0 0 0 0 0 0.0295 -0.0181 0.2155 C 0 0 0 0 0 0 -1.1780 -0.6063 0.3357 N 0 0 0 0 0 0 1.2644 -2.1879 0.2253 C 0 0 0 0 0 0 1.2520 -3.3412 0.2785 N 0 0 0 0 0 0 3.7749 -0.7115 -0.0286 C 0 0 0 0 0 0 4.4405 -1.1099 1.1525 C 0 0 0 0 0 0 5.6761 -1.7824 1.0868 C 0 0 0 0 0 0 6.2597 -2.0616 -0.1626 C 0 0 0 0 0 0 5.6077 -1.6667 -1.3452 C 0 0 0 0 0 0 4.3721 -0.9945 -1.2772 C 0 0 0 0 0 0 3.7051 2.2449 -0.1299 C 0 0 0 0 0 0 1.4907 6.2109 0.8287 H 0 0 0 0 0 0 -0.2552 5.9925 0.7184 H 0 0 0 0 0 0 0.5188 6.1313 2.2921 H 0 0 0 0 0 0 -0.0335 3.7489 1.8477 H 0 0 0 0 0 0 1.6949 3.9676 1.9531 H 0 0 0 0 0 0 1.8245 4.0396 -0.5778 H 0 0 0 0 0 0 0.1132 3.7995 -0.6629 H 0 0 0 0 0 0 -2.0463 -0.0921 0.3726 H 0 0 0 0 0 0 -1.2769 -1.6137 0.3951 H 0 0 0 0 0 0 4.0083 -0.9015 2.1209 H 0 0 0 0 0 0 6.1794 -2.0864 1.9945 H 0 0 0 0 0 0 7.2081 -2.5791 -0.2139 H 0 0 0 0 0 0 6.0585 -1.8818 -2.3044 H 0 0 0 0 0 0 3.8857 -0.6965 -2.1954 H 0 0 0 0 0 0 3.8440 2.5935 -1.1539 H 0 0 0 0 0 0 3.6609 3.1164 0.5238 H 0 0 0 0 0 0 4.6029 1.6988 0.1585 H 0 0 0 0 0 0 0.0438 1.3297 0.1416 N 0 3 0 0 0 0 -0.8319 1.8563 0.1790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 2 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 3 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03969763 > 40.3658 > 3.99822e-05 > 1 > ZINC03969763-2296 $$$$ ZINC03970837 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.4248 2.5506 1.3508 C 0 0 0 0 0 0 3.5236 2.5802 0.1028 C 0 0 0 0 0 0 2.5210 1.4583 0.1358 C 0 0 0 0 0 0 2.7681 0.0755 0.2157 C 0 0 0 0 0 0 1.6601 -0.7996 0.2241 C 0 0 0 0 0 0 0.3429 -0.2871 0.1526 C 0 0 0 0 0 0 0.1163 1.1052 0.0697 C 0 0 0 0 0 0 1.2311 1.9678 0.0624 C 0 0 0 0 0 0 1.2661 3.3103 -0.0166 N 0 0 0 0 0 0 2.5816 3.7898 0.1028 C 0 0 0 0 0 0 3.0438 5.0563 0.2230 C 0 0 0 0 0 0 2.2556 6.3006 0.3666 C 0 0 0 0 0 0 2.6412 7.5110 0.2324 N 0 0 0 0 0 0 3.8685 7.8714 -0.2143 C 0 0 0 0 0 0 4.2038 9.1376 0.0631 N 0 0 0 0 0 0 3.6624 9.8228 0.5615 H 0 0 0 0 0 0 5.4166 9.2641 -0.4851 C 0 0 0 0 0 0 5.8485 8.1599 -1.0877 N 0 0 0 0 0 0 4.8234 7.2464 -0.9208 N 0 0 0 0 0 0 0.0955 4.0780 -0.4293 C 0 0 0 0 0 0 4.3515 2.5282 -1.1919 C 0 0 0 0 0 0 4.9985 1.6253 1.4027 H 0 0 0 0 0 0 5.1390 3.3740 1.3530 H 0 0 0 0 0 0 3.8324 2.6223 2.2636 H 0 0 0 0 0 0 3.7778 -0.3037 0.2668 H 0 0 0 0 0 0 1.8200 -1.8665 0.2853 H 0 0 0 0 0 0 -0.4970 -0.9661 0.1618 H 0 0 0 0 0 0 -0.8918 1.4869 0.0222 H 0 0 0 0 0 0 4.1106 5.1918 0.3045 H 0 0 0 0 0 0 1.2245 6.1221 0.6737 H 0 0 0 0 0 0 5.9950 10.1758 -0.4472 H 0 0 0 0 0 0 -0.6157 3.4634 -0.9808 H 0 0 0 0 0 0 -0.4172 4.4925 0.4390 H 0 0 0 0 0 0 0.3771 4.8911 -1.0981 H 0 0 0 0 0 0 3.7077 2.5677 -2.0714 H 0 0 0 0 0 0 5.0436 3.3686 -1.2550 H 0 0 0 0 0 0 4.9378 1.6114 -1.2528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03970837 > 7.26637 > 9.01919e-05 > 1 > ZINC03970837-2297 $$$$ ZINC03970838 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.5559 -0.8325 1.2482 C 0 0 0 0 0 0 0.0272 -0.1869 -0.0249 C 0 0 0 0 0 0 1.5281 -0.3433 -0.0180 C 0 0 0 0 0 0 2.2717 -1.5386 -0.0114 C 0 0 0 0 0 0 3.6805 -1.4497 0.0020 C 0 0 0 0 0 0 4.3173 -0.1864 0.0104 C 0 0 0 0 0 0 3.5548 1.0029 0.0030 C 0 0 0 0 0 0 2.1490 0.8991 -0.0145 C 0 0 0 0 0 0 1.2225 1.8716 -0.0257 N 0 0 0 0 0 0 -0.0764 1.3529 -0.0125 C 0 0 0 0 0 0 -1.1940 2.1168 0.0137 C 0 0 0 0 0 0 -2.5882 1.6444 0.0211 C 0 0 0 0 0 0 -3.5703 2.4490 0.0632 N 0 0 0 0 0 0 -4.8253 1.9427 0.0663 C 0 0 0 0 0 0 -5.7994 2.8595 0.1132 N 0 0 0 0 0 0 -5.7036 3.8599 0.1458 H 0 0 0 0 0 0 -6.9150 2.1222 0.1063 C 0 0 0 0 0 0 -6.6906 0.8114 0.0582 N 0 0 0 0 0 0 -5.3125 0.6915 0.0318 N 0 0 0 0 0 0 1.5438 3.2951 -0.0521 C 0 0 0 0 0 0 -0.5437 -0.8056 -1.3159 C 0 0 0 0 0 0 -1.6394 -0.7585 1.3068 H 0 0 0 0 0 0 -0.3125 -1.8939 1.2964 H 0 0 0 0 0 0 -0.1462 -0.3646 2.1442 H 0 0 0 0 0 0 1.7765 -2.4981 -0.0152 H 0 0 0 0 0 0 4.2749 -2.3522 0.0079 H 0 0 0 0 0 0 5.3958 -0.1303 0.0235 H 0 0 0 0 0 0 4.0531 1.9593 0.0139 H 0 0 0 0 0 0 -1.1138 3.1921 0.0300 H 0 0 0 0 0 0 -2.7247 0.5628 -0.0149 H 0 0 0 0 0 0 -7.9084 2.5458 0.1369 H 0 0 0 0 0 0 1.3969 3.7323 0.9359 H 0 0 0 0 0 0 2.5717 3.4836 -0.3577 H 0 0 0 0 0 0 0.9042 3.8217 -0.7606 H 0 0 0 0 0 0 -0.1203 -0.3242 -2.1983 H 0 0 0 0 0 0 -0.3069 -1.8677 -1.3802 H 0 0 0 0 0 0 -1.6260 -0.7201 -1.3846 H 0 0 0 0 0 0 1 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 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 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 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 1 0 0 0 15 17 1 0 0 0 17 18 2 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 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 > ZINC03970838 > -1.0584 > 5.89798e-05 > 1 > ZINC03970838-2298 $$$$ ZINC03970911 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.7827 3.1185 0.0415 C 0 0 0 0 0 0 -2.4988 3.8176 0.0398 N 0 0 0 0 0 0 -1.3350 3.1250 0.0368 C 0 0 0 0 0 0 -1.1723 1.7226 0.0346 C 0 0 0 0 0 0 0.1353 1.1859 0.0316 C 0 0 0 0 0 0 1.2651 2.0377 0.0308 C 0 0 0 0 0 0 1.1006 3.4395 0.0330 C 0 0 0 0 0 0 -0.2086 3.9485 0.0360 C 0 0 0 0 0 0 -0.6450 5.6253 0.0390 S 0 0 0 0 0 0 -2.4272 5.2177 0.0418 C 0 0 0 0 0 0 -3.4534 6.0053 0.0449 N 0 0 0 0 0 0 -3.0788 7.3103 0.0467 N 0 0 0 0 0 0 -3.9956 8.3629 0.0636 C 0 0 0 0 0 0 -5.3372 8.2037 0.0806 C 0 0 0 0 0 0 -6.3497 9.3369 0.1216 C 0 0 0 0 0 0 -5.7138 10.6586 0.5861 C 0 0 0 0 0 0 -4.3626 10.9195 -0.0987 C 0 0 0 0 0 0 -3.4154 9.7270 0.0536 C 0 0 0 0 0 0 -2.2028 9.9343 0.1275 O 0 0 0 0 0 0 -3.8662 2.4865 0.9257 H 0 0 0 0 0 0 -4.6369 3.7963 0.0438 H 0 0 0 0 0 0 -3.8696 2.4882 -0.8436 H 0 0 0 0 0 0 -2.0253 1.0606 0.0352 H 0 0 0 0 0 0 0.2732 0.1139 0.0299 H 0 0 0 0 0 0 2.2592 1.6139 0.0286 H 0 0 0 0 0 0 1.9527 4.1033 0.0326 H 0 0 0 0 0 0 -2.0817 7.5220 0.0513 H 0 0 0 0 0 0 -5.7524 7.2067 0.0586 H 0 0 0 0 0 0 -6.7792 9.4459 -0.8750 H 0 0 0 0 0 0 -7.1662 9.0629 0.7908 H 0 0 0 0 0 0 -6.3966 11.4882 0.4007 H 0 0 0 0 0 0 -5.5618 10.6254 1.6664 H 0 0 0 0 0 0 -4.5078 11.1014 -1.1632 H 0 0 0 0 0 0 -3.8884 11.8078 0.3183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 M END > ZINC03970911 > 23.5772 > 0.000116742 > 1 > ZINC03970911-2299 $$$$ ZINC03970916 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.0299 -0.2112 0.9943 C 0 0 0 0 0 0 2.7703 0.1433 0.4720 C 0 0 0 0 0 0 2.3856 1.5008 0.3437 C 0 0 0 0 0 0 3.2961 2.4967 0.7813 C 0 0 0 0 0 0 4.5636 2.1410 1.2790 C 0 0 0 0 0 0 4.9316 0.7903 1.3965 C 0 0 0 0 0 0 5.4401 3.1284 1.6230 O 0 0 0 0 0 0 2.9935 3.8292 0.7679 O 0 0 0 0 0 0 1.0429 1.8814 -0.1831 C 0 0 0 0 0 0 0.3298 1.3376 -1.0945 N 0 0 0 0 0 0 0.8063 0.3091 -1.9088 C 0 0 0 0 0 0 1.9407 0.4755 -2.7339 C 0 0 0 0 0 0 2.3896 -0.5814 -3.5482 C 0 0 0 0 0 0 1.7083 -1.8190 -3.5659 C 0 0 0 0 0 0 0.5605 -1.9706 -2.7555 C 0 0 0 0 0 0 0.1097 -0.9141 -1.9416 C 0 0 0 0 0 0 2.1471 -2.8347 -4.3483 N 0 0 0 0 0 0 1.9819 -4.2486 -4.0058 C 0 0 0 0 0 0 1.0039 -4.9375 -4.9712 C 0 0 0 0 0 0 1.4712 -4.7693 -6.4250 C 0 0 0 0 0 0 1.6976 -3.2818 -6.7377 C 0 0 0 0 0 0 2.6429 -2.6321 -5.7116 C 0 0 0 0 0 0 4.3044 -1.2527 1.0817 H 0 0 0 0 0 0 2.0907 -0.6433 0.1781 H 0 0 0 0 0 0 5.9034 0.5228 1.7857 H 0 0 0 0 0 0 5.4976 3.7849 0.9435 H 0 0 0 0 0 0 3.4959 4.2707 1.4389 H 0 0 0 0 0 0 0.6207 2.7639 0.3046 H 0 0 0 0 0 0 2.4765 1.4130 -2.7412 H 0 0 0 0 0 0 3.2747 -0.4337 -4.1471 H 0 0 0 0 0 0 -0.0017 -2.8914 -2.7648 H 0 0 0 0 0 0 -0.7759 -1.0461 -1.3378 H 0 0 0 0 0 0 2.9574 -4.7338 -4.0640 H 0 0 0 0 0 0 1.6533 -4.3729 -2.9736 H 0 0 0 0 0 0 0.0082 -4.5084 -4.8513 H 0 0 0 0 0 0 0.9181 -5.9962 -4.7246 H 0 0 0 0 0 0 0.7380 -5.1938 -7.1110 H 0 0 0 0 0 0 2.4003 -5.3198 -6.5766 H 0 0 0 0 0 0 0.7413 -2.7568 -6.7283 H 0 0 0 0 0 0 2.1028 -3.1668 -7.7435 H 0 0 0 0 0 0 2.7417 -1.5730 -5.9492 H 0 0 0 0 0 0 3.6417 -3.0629 -5.7937 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 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03970916 > 12.532 > 6.74685e-05 > 1 > ZINC03970916-2300 $$$$ ZINC03971344 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.6266 5.6123 -0.0248 C 0 0 0 0 0 0 4.5950 4.2570 -0.4466 O 0 0 0 0 0 0 3.4528 3.5263 -0.2037 C 0 0 0 0 0 0 3.4610 2.1771 -0.6077 C 0 0 0 0 0 0 2.3373 1.3540 -0.3995 C 0 0 0 0 0 0 1.1742 1.8717 0.2078 C 0 0 0 0 0 0 1.1658 3.2211 0.6308 C 0 0 0 0 0 0 2.2920 4.0429 0.4236 C 0 0 0 0 0 0 -0.0121 0.9772 0.4319 C 0 0 0 0 0 0 0.1330 -0.2231 0.6607 O 0 0 0 0 0 0 -1.2040 1.5752 0.2926 N 0 0 0 0 0 0 -2.3990 0.9555 0.4436 N 0 0 0 0 0 0 -3.4226 1.7257 0.2608 C 0 0 0 0 0 0 -3.3844 3.2422 -0.0473 C 0 0 0 0 0 0 -4.0184 3.6187 -1.3976 C 0 0 0 0 0 0 -5.5323 3.8871 -1.3287 C 0 0 0 0 0 0 -6.3225 2.9116 -0.4406 C 0 0 0 0 0 0 -5.8223 1.4636 -0.5268 C 0 0 0 0 0 0 -4.6939 1.1920 0.3569 N 0 0 0 0 0 0 4.5027 5.6964 1.0557 H 0 0 0 0 0 0 5.5936 6.0456 -0.2799 H 0 0 0 0 0 0 3.8585 6.2034 -0.5251 H 0 0 0 0 0 0 4.3430 1.7680 -1.0787 H 0 0 0 0 0 0 2.3663 0.3182 -0.7087 H 0 0 0 0 0 0 0.3031 3.6346 1.1321 H 0 0 0 0 0 0 2.2433 5.0663 0.7620 H 0 0 0 0 0 0 -1.2389 2.5481 0.0373 H 0 0 0 0 0 0 -3.8905 3.7718 0.7608 H 0 0 0 0 0 0 -2.3763 3.6500 -0.0313 H 0 0 0 0 0 0 -3.8057 2.8409 -2.1333 H 0 0 0 0 0 0 -3.5351 4.5169 -1.7836 H 0 0 0 0 0 0 -5.9323 3.8595 -2.3432 H 0 0 0 0 0 0 -5.7088 4.9021 -0.9700 H 0 0 0 0 0 0 -7.3698 2.9492 -0.7436 H 0 0 0 0 0 0 -6.3090 3.2445 0.5985 H 0 0 0 0 0 0 -5.5700 1.1969 -1.5544 H 0 0 0 0 0 0 -6.6300 0.7938 -0.2292 H 0 0 0 0 0 0 -4.7147 0.2406 0.6968 H 0 0 0 0 0 0 1 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 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 19 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 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03971344 > 12.5859 > 8.25009e-05 > 1 > ZINC03971344-2301 $$$$ ZINC03971345 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -8.1602 -2.4669 0.2375 C 0 0 0 0 0 0 -8.1700 -1.0608 0.4329 O 0 0 0 0 0 0 -7.0117 -0.3596 0.1793 C 0 0 0 0 0 0 -7.0618 1.0374 0.3507 C 0 0 0 0 0 0 -5.9257 1.8351 0.1138 C 0 0 0 0 0 0 -4.7087 1.2457 -0.2874 C 0 0 0 0 0 0 -4.6567 -0.1545 -0.4777 C 0 0 0 0 0 0 -5.7954 -0.9514 -0.2428 C 0 0 0 0 0 0 -3.5103 2.1140 -0.5456 C 0 0 0 0 0 0 -3.6379 3.2411 -1.0207 O 0 0 0 0 0 0 -2.3369 1.5842 -0.1683 N 0 0 0 0 0 0 -1.1485 2.2433 -0.2051 N 0 0 0 0 0 0 -0.1392 1.4659 0.0141 C 0 0 0 0 0 0 1.2290 2.1232 0.1777 C 0 0 0 0 0 0 1.9467 1.7957 1.4987 C 0 0 0 0 0 0 2.7967 0.5134 1.4583 C 0 0 0 0 0 0 2.1359 -0.6782 0.7469 C 0 0 0 0 0 0 0.6236 -0.7696 0.9875 C 0 0 0 0 0 0 -0.1447 0.0721 0.0778 N 0 0 0 0 0 0 -9.1466 -2.8687 0.4690 H 0 0 0 0 0 0 -7.9349 -2.7238 -0.7985 H 0 0 0 0 0 0 -7.4422 -2.9560 0.8970 H 0 0 0 0 0 0 -7.9856 1.5026 0.6628 H 0 0 0 0 0 0 -5.9866 2.9073 0.2419 H 0 0 0 0 0 0 -3.7507 -0.6284 -0.8233 H 0 0 0 0 0 0 -5.7139 -2.0157 -0.4011 H 0 0 0 0 0 0 -2.3306 0.6956 0.3012 H 0 0 0 0 0 0 1.8575 1.8714 -0.6770 H 0 0 0 0 0 0 1.0950 3.2055 0.1258 H 0 0 0 0 0 0 1.2183 1.7449 2.3097 H 0 0 0 0 0 0 2.6039 2.6264 1.7584 H 0 0 0 0 0 0 3.0425 0.2335 2.4836 H 0 0 0 0 0 0 3.7511 0.7222 0.9731 H 0 0 0 0 0 0 2.6150 -1.5927 1.0993 H 0 0 0 0 0 0 2.3374 -0.6378 -0.3249 H 0 0 0 0 0 0 0.3776 -0.5326 2.0240 H 0 0 0 0 0 0 0.3029 -1.7994 0.8261 H 0 0 0 0 0 0 -0.8841 -0.4321 -0.3827 H 0 0 0 0 0 0 1 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 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 19 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 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03971345 > 13.435 > 7.12645e-05 > 1 > ZINC03971345-2302 $$$$ ZINC03971488 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.0973 -1.7628 3.0009 C 0 0 0 0 0 0 3.3991 -0.7366 1.9038 C 0 0 0 0 0 0 2.1632 0.0453 1.5032 C 0 0 0 0 0 0 1.8336 1.2409 2.1727 C 0 0 0 0 0 0 0.6837 1.9648 1.8029 C 0 0 0 0 0 0 -0.1447 1.5071 0.7517 C 0 0 0 0 0 0 0.1807 0.2992 0.0990 C 0 0 0 0 0 0 1.3302 -0.4264 0.4686 C 0 0 0 0 0 0 -1.3630 2.2333 0.3402 C 0 0 0 0 0 0 -1.4740 3.5050 0.1553 N 0 0 0 0 0 0 -0.3729 4.2980 0.2303 N 0 0 0 0 0 0 -0.3615 5.6309 0.1179 C 0 0 0 0 0 0 -1.3541 6.3300 -0.0954 O 0 0 0 0 0 0 1.0131 6.2189 0.2808 C 0 0 0 0 0 0 1.2345 7.6212 0.1484 C 0 0 0 0 0 0 2.5752 7.7782 0.3588 C 0 0 0 0 0 0 3.0789 6.5191 0.5997 N 0 0 0 0 0 0 4.0497 6.3052 0.7908 H 0 0 0 0 0 0 2.1357 5.5566 0.5570 N 0 0 0 0 0 0 3.4326 8.9973 0.3559 C 0 0 0 0 0 0 2.3504 -2.4847 2.6692 H 0 0 0 0 0 0 3.9958 -2.3151 3.2765 H 0 0 0 0 0 0 2.7156 -1.2768 3.8993 H 0 0 0 0 0 0 3.8082 -1.2390 1.0262 H 0 0 0 0 0 0 4.1694 -0.0432 2.2442 H 0 0 0 0 0 0 2.4573 1.6047 2.9768 H 0 0 0 0 0 0 0.4363 2.8687 2.3417 H 0 0 0 0 0 0 -0.4469 -0.0740 -0.6979 H 0 0 0 0 0 0 1.5689 -1.3471 -0.0442 H 0 0 0 0 0 0 -2.2521 1.6265 0.1654 H 0 0 0 0 0 0 0.5201 3.8513 0.3943 H 0 0 0 0 0 0 0.4995 8.3827 -0.0705 H 0 0 0 0 0 0 4.2092 8.9252 -0.4057 H 0 0 0 0 0 0 2.8397 9.8877 0.1454 H 0 0 0 0 0 0 3.9135 9.1373 1.3242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03971488 > 33.3325 > 8.67351e-05 > 1 > ZINC03971488-2303 $$$$ ZINC03971624 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3149 0.2592 0.1137 C 0 0 0 0 0 0 1.4843 -0.4047 0.5358 C 0 0 0 0 0 0 2.2647 0.1329 1.5759 C 0 0 0 0 0 0 1.8736 1.3326 2.1985 C 0 0 0 0 0 0 0.7045 1.9976 1.7779 C 0 0 0 0 0 0 -0.0768 1.4715 0.7218 C 0 0 0 0 0 0 -1.3101 2.1386 0.2609 C 0 0 0 0 0 0 -1.4436 3.3939 -0.0024 N 0 0 0 0 0 0 -0.3600 4.2134 0.0193 N 0 0 0 0 0 0 -0.4086 5.5467 -0.1239 C 0 0 0 0 0 0 -1.4603 6.1799 -0.2127 O 0 0 0 0 0 0 0.9055 6.2314 -0.0853 C 0 0 0 0 0 0 1.1393 7.5120 0.3307 C 0 0 0 0 0 0 2.5450 7.6437 0.1714 C 0 0 0 0 0 0 3.1327 6.5509 -0.3012 N 0 0 0 0 0 0 2.1114 5.6832 -0.4666 N 0 0 0 0 0 0 2.2479 4.7739 -0.8837 H 0 0 0 0 0 0 3.3191 8.8831 0.5068 C 0 0 0 0 0 0 2.3620 10.0836 0.6892 C 0 0 0 0 0 0 1.0855 9.7313 1.4928 C 0 0 0 0 0 0 0.2444 8.6102 0.8402 C 0 0 0 0 0 0 3.3867 -0.5051 1.9796 F 0 0 0 0 0 0 -0.2756 -0.1658 -0.6859 H 0 0 0 0 0 0 1.7863 -1.3292 0.0656 H 0 0 0 0 0 0 2.4697 1.7342 3.0052 H 0 0 0 0 0 0 0.4024 2.9041 2.2843 H 0 0 0 0 0 0 -2.1859 1.5030 0.1228 H 0 0 0 0 0 0 0.5257 3.7670 0.1917 H 0 0 0 0 0 0 3.8771 8.7169 1.4283 H 0 0 0 0 0 0 4.0552 9.0999 -0.2678 H 0 0 0 0 0 0 2.8933 10.9139 1.1546 H 0 0 0 0 0 0 2.0532 10.4335 -0.2967 H 0 0 0 0 0 0 1.3894 9.4070 2.4890 H 0 0 0 0 0 0 0.4677 10.6179 1.6394 H 0 0 0 0 0 0 -0.4880 8.2332 1.5551 H 0 0 0 0 0 0 -0.3336 9.0293 0.0157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03971624 > 34.3347 > 9.08838e-05 > 1 > ZINC03971624-2304 $$$$ ZINC03972165 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4214 3.7055 0.3090 C 0 0 0 0 0 0 1.3879 2.1916 0.3289 C 0 0 0 0 0 0 1.2356 1.5028 1.5481 C 0 0 0 0 0 0 1.2100 0.0960 1.5642 C 0 0 0 0 0 0 1.3248 -0.6359 0.3633 C 0 0 0 0 0 0 1.5040 0.0548 -0.8606 C 0 0 0 0 0 0 1.5274 1.4654 -0.8708 C 0 0 0 0 0 0 1.6690 -0.7036 -2.1657 C 0 0 0 0 0 0 1.2856 -2.0276 0.4078 N 0 0 0 0 0 0 0.1786 -2.6608 0.3188 C 0 0 0 0 0 0 -1.2154 -2.1859 0.1482 C 0 0 0 0 0 0 -1.7795 -0.8980 0.0259 C 0 0 0 0 0 0 -3.1805 -0.7788 -0.1324 C 0 0 0 0 0 0 -3.9989 -1.9349 -0.1642 C 0 0 0 0 0 0 -3.4306 -3.2211 -0.0432 C 0 0 0 0 0 0 -2.0367 -3.3069 0.1105 C 0 0 0 0 0 0 -1.2594 -4.4582 0.2438 N 0 0 0 0 0 0 0.0425 -4.1711 0.3673 C 0 0 0 0 0 0 0.9531 -4.9882 0.4932 O 0 0 0 0 0 0 -3.8080 0.5938 -0.2623 C 0 0 0 0 0 0 2.4496 4.0586 0.3911 H 0 0 0 0 0 0 0.9980 4.0917 -0.6186 H 0 0 0 0 0 0 0.8482 4.1201 1.1387 H 0 0 0 0 0 0 1.1434 2.0471 2.4766 H 0 0 0 0 0 0 1.0978 -0.4243 2.5042 H 0 0 0 0 0 0 1.6598 1.9940 -1.8036 H 0 0 0 0 0 0 0.7340 -1.1925 -2.4384 H 0 0 0 0 0 0 1.9595 -0.0408 -2.9805 H 0 0 0 0 0 0 2.4402 -1.4679 -2.0640 H 0 0 0 0 0 0 -1.1624 -0.0127 0.0505 H 0 0 0 0 0 0 -5.0688 -1.8369 -0.2823 H 0 0 0 0 0 0 -4.0520 -4.1045 -0.0689 H 0 0 0 0 0 0 -1.6325 -5.3932 0.2437 H 0 0 0 0 0 0 -4.1487 0.9456 0.7118 H 0 0 0 0 0 0 -3.0917 1.3162 -0.6555 H 0 0 0 0 0 0 -4.6635 0.5679 -0.9379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03972165 > 33.1388 > 0.000117355 > 1 > ZINC03972165-2305 $$$$ ZINC03972166 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5426 -4.3297 0.1836 C 0 0 0 0 0 0 -0.3804 -2.8246 0.2227 C 0 0 0 0 0 0 0.1006 -2.1939 1.3867 C 0 0 0 0 0 0 0.2519 -0.7953 1.4191 C 0 0 0 0 0 0 -0.0664 -0.0133 0.2882 C 0 0 0 0 0 0 -0.5682 -0.6446 -0.8762 C 0 0 0 0 0 0 -0.7172 -2.0474 -0.9035 C 0 0 0 0 0 0 -0.9449 0.1688 -2.1013 C 0 0 0 0 0 0 0.0752 1.3742 0.3496 N 0 0 0 0 0 0 1.1994 1.9261 0.0949 C 0 0 0 0 0 0 1.4433 3.3694 0.1406 C 0 0 0 0 0 0 0.5802 4.4351 0.4533 C 0 0 0 0 0 0 1.0996 5.7515 0.4158 C 0 0 0 0 0 0 2.4564 5.9765 0.0671 C 0 0 0 0 0 0 3.3122 4.8961 -0.2449 C 0 0 0 0 0 0 2.7679 3.6017 -0.1970 C 0 0 0 0 0 0 3.3943 2.3812 -0.4593 N 0 0 0 0 0 0 2.5547 1.3453 -0.3155 C 0 0 0 0 0 0 2.8441 0.1633 -0.4903 O 0 0 0 0 0 0 0.2009 6.9261 0.7438 C 0 0 0 0 0 0 -1.5548 -4.6062 0.4789 H 0 0 0 0 0 0 -0.3590 -4.7130 -0.8205 H 0 0 0 0 0 0 0.1595 -4.8153 0.8618 H 0 0 0 0 0 0 0.3565 -2.7770 2.2588 H 0 0 0 0 0 0 0.6193 -0.3222 2.3174 H 0 0 0 0 0 0 -1.0920 -2.5311 -1.7934 H 0 0 0 0 0 0 -0.0529 0.6096 -2.5461 H 0 0 0 0 0 0 -1.4340 -0.4469 -2.8558 H 0 0 0 0 0 0 -1.6283 0.9726 -1.8269 H 0 0 0 0 0 0 -0.4506 4.2386 0.7134 H 0 0 0 0 0 0 2.8455 6.9844 0.0377 H 0 0 0 0 0 0 4.3456 5.0664 -0.5102 H 0 0 0 0 0 0 4.3604 2.2898 -0.7271 H 0 0 0 0 0 0 -0.2177 7.3471 -0.1707 H 0 0 0 0 0 0 -0.6236 6.6207 1.3889 H 0 0 0 0 0 0 0.7576 7.7090 1.2597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03972166 > 33.6676 > 0.000139483 > 1 > ZINC03972166-2306 $$$$ ZINC03972174 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.4213 0.7825 0.0016 C 0 0 0 0 0 0 -1.1537 1.6118 -0.0019 C 0 0 0 0 0 0 0.1096 0.9703 -0.0197 C 0 0 0 0 0 0 1.3003 1.7281 -0.0203 C 0 0 0 0 0 0 1.1828 3.1281 -0.0017 C 0 0 0 0 0 0 -0.0460 3.7777 0.0177 C 0 0 0 0 0 0 -1.2389 3.0240 0.0187 C 0 0 0 0 0 0 0.2214 5.2354 0.0345 C 0 0 0 0 0 0 -0.5670 6.2418 0.0541 N 0 0 0 0 0 0 -1.9528 6.0756 0.0630 C 0 0 0 0 0 0 -2.6735 6.0194 -1.1573 C 0 0 0 0 0 0 -4.0718 5.8389 -1.1406 C 0 0 0 0 0 0 -4.7591 5.7293 0.0811 C 0 0 0 0 0 0 -4.0525 5.8099 1.2941 C 0 0 0 0 0 0 -2.6541 5.9902 1.2930 C 0 0 0 0 0 0 -1.9196 6.0889 2.6190 C 0 0 0 0 0 0 -1.9601 6.1499 -2.4921 C 0 0 0 0 0 0 1.7354 5.3257 0.0228 C 0 0 0 0 0 0 2.4112 6.3534 0.0307 O 0 0 0 0 0 0 2.2092 4.0736 0.0020 N 0 0 0 0 0 0 -2.6867 0.5048 1.0219 H 0 0 0 0 0 0 -3.2543 1.3396 -0.4289 H 0 0 0 0 0 0 -2.2913 -0.1298 -0.5812 H 0 0 0 0 0 0 0.1679 -0.1088 -0.0322 H 0 0 0 0 0 0 2.2649 1.2418 -0.0341 H 0 0 0 0 0 0 -2.2043 3.5064 0.0355 H 0 0 0 0 0 0 -4.6259 5.7900 -2.0665 H 0 0 0 0 0 0 -5.8311 5.5960 0.0880 H 0 0 0 0 0 0 -4.5919 5.7388 2.2272 H 0 0 0 0 0 0 -1.2726 6.9667 2.6293 H 0 0 0 0 0 0 -2.6126 6.1748 3.4557 H 0 0 0 0 0 0 -1.3026 5.2043 2.7756 H 0 0 0 0 0 0 -1.3468 5.2689 -2.6802 H 0 0 0 0 0 0 -2.6664 6.2568 -3.3152 H 0 0 0 0 0 0 -1.3124 7.0272 -2.4914 H 0 0 0 0 0 0 3.1888 3.8420 -0.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC03972174 > 30.3953 > 8.32755e-05 > 1 > ZINC03972174-2307 $$$$ ZINC03972183 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0626 0.7758 3.4607 C 0 0 0 0 0 0 4.5339 2.1531 3.1167 C 0 0 0 0 0 0 5.1336 3.3021 3.6889 C 0 0 0 0 0 0 4.6521 4.5926 3.3811 C 0 0 0 0 0 0 3.5654 4.6898 2.4957 C 0 0 0 0 0 0 2.9604 3.5759 1.9248 C 0 0 0 0 0 0 3.4393 2.2837 2.2295 C 0 0 0 0 0 0 1.8610 4.0626 1.0565 C 0 0 0 0 0 0 1.0182 3.4392 0.3247 N 0 0 0 0 0 0 1.0259 2.0509 0.2451 C 0 0 0 0 0 0 1.7702 1.4032 -0.7608 C 0 0 0 0 0 0 1.7864 -0.0020 -0.8340 C 0 0 0 0 0 0 1.0502 -0.7742 0.0890 C 0 0 0 0 0 0 0.2835 -0.1273 1.0877 C 0 0 0 0 0 0 0.2706 1.2821 1.1546 C 0 0 0 0 0 0 -0.5322 -0.9263 2.0880 C 0 0 0 0 0 0 1.0840 -2.2883 -0.0130 C 0 0 0 0 0 0 1.9228 5.5713 1.2071 C 0 0 0 0 0 0 1.1910 6.3958 0.6616 O 0 0 0 0 0 0 2.9265 5.8472 2.0490 N 0 0 0 0 0 0 4.6147 0.4218 4.3895 H 0 0 0 0 0 0 4.8290 0.0583 2.6732 H 0 0 0 0 0 0 6.1456 0.7956 3.5859 H 0 0 0 0 0 0 5.9676 3.1954 4.3680 H 0 0 0 0 0 0 5.1080 5.4707 3.8151 H 0 0 0 0 0 0 2.9865 1.4032 1.7998 H 0 0 0 0 0 0 2.3340 1.9842 -1.4760 H 0 0 0 0 0 0 2.3662 -0.4814 -1.6090 H 0 0 0 0 0 0 -0.3166 1.7833 1.9104 H 0 0 0 0 0 0 -1.2725 -1.5388 1.5732 H 0 0 0 0 0 0 0.1144 -1.5798 2.6737 H 0 0 0 0 0 0 -1.0636 -0.2732 2.7806 H 0 0 0 0 0 0 0.0833 -2.6797 -0.1970 H 0 0 0 0 0 0 1.7268 -2.6185 -0.8293 H 0 0 0 0 0 0 1.4645 -2.7255 0.9101 H 0 0 0 0 0 0 3.1892 6.7787 2.3262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC03972183 > 36.5275 > 8.85087e-05 > 1 > ZINC03972183-2308 $$$$ ZINC03973577 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4647 0.4769 0.9298 C 0 0 0 0 0 0 0.2963 0.6231 -0.3579 C 0 0 0 0 0 0 1.4562 1.4493 -0.4710 C 0 0 0 0 0 0 2.0182 1.4295 -1.7194 C 0 0 0 0 0 0 1.1433 0.3842 -2.7988 S 0 0 0 0 0 0 -0.0066 -0.0072 -1.5481 C 0 0 0 0 0 0 -1.0999 -0.8951 -1.8897 C 0 0 0 0 0 0 -2.3531 -0.6199 -1.7714 N 0 0 0 0 0 0 -2.6991 0.6299 -1.3740 N 0 0 0 0 0 0 -3.9461 1.0351 -1.0960 C 0 0 0 0 0 0 -4.9282 0.2951 -1.1426 O 0 0 0 0 0 0 -4.0694 2.4390 -0.6426 C 0 0 0 0 0 0 -5.1212 2.9489 0.0593 C 0 0 0 0 0 0 -4.7523 4.3138 0.2665 C 0 0 0 0 0 0 -3.5688 4.5988 -0.2794 N 0 0 0 0 0 0 -2.3018 3.3895 -1.3791 H 0 0 0 0 0 0 -3.1559 3.4464 -0.8429 N 0 0 0 0 0 0 -5.5189 5.4049 0.9931 C 0 0 0 0 0 0 -5.8322 6.5550 0.0182 C 0 0 0 0 0 0 -6.8504 4.8536 1.5400 C 0 0 0 0 0 0 -4.6836 5.9241 2.1781 C 0 0 0 0 0 0 -1.0330 -0.4532 0.9675 H 0 0 0 0 0 0 0.2092 0.4721 1.7869 H 0 0 0 0 0 0 -1.1664 1.2990 1.0728 H 0 0 0 0 0 0 1.8403 2.0202 0.3633 H 0 0 0 0 0 0 2.8972 1.9535 -2.0692 H 0 0 0 0 0 0 -0.8136 -1.8750 -2.2736 H 0 0 0 0 0 0 -1.9234 1.2563 -1.2318 H 0 0 0 0 0 0 -6.0087 2.4191 0.3728 H 0 0 0 0 0 0 -6.4147 6.2009 -0.8328 H 0 0 0 0 0 0 -6.3983 7.3501 0.5033 H 0 0 0 0 0 0 -4.9173 6.9979 -0.3773 H 0 0 0 0 0 0 -6.6839 4.0355 2.2417 H 0 0 0 0 0 0 -7.4151 5.6242 2.0652 H 0 0 0 0 0 0 -7.4838 4.4758 0.7365 H 0 0 0 0 0 0 -3.7392 6.3509 1.8383 H 0 0 0 0 0 0 -5.2125 6.6990 2.7330 H 0 0 0 0 0 0 -4.4445 5.1189 2.8732 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 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 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 2 0 0 0 12 17 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 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 END > ZINC03973577 > 8.87154 > 7.46779e-05 > 1 > ZINC03973577-2309 $$$$ ZINC03973862 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9322 -3.9501 -0.6286 C 0 0 0 0 0 0 -0.3545 -2.5573 -0.6032 C 0 0 0 0 0 0 -1.0320 -1.3681 -0.7184 C 0 0 0 0 0 0 -0.1818 -0.3002 -0.6590 O 0 0 0 0 0 0 1.0650 -0.8102 -0.4769 C 0 0 0 0 0 0 1.0115 -2.1746 -0.4556 C 0 0 0 0 0 0 2.1350 -3.0904 -0.3001 C 0 0 0 0 0 0 3.0239 -3.8218 -0.1752 N 0 0 0 0 0 0 2.2003 -0.0356 -0.3791 N 0 0 0 0 0 0 2.1689 1.1924 -0.0331 C 0 0 0 0 0 0 1.0346 2.0006 0.5023 C 0 0 0 0 0 0 0.6172 3.1990 -0.1508 C 0 0 0 0 0 0 1.2164 3.6553 -1.3553 C 0 0 0 0 0 0 0.7816 4.8408 -1.9780 C 0 0 0 0 0 0 -0.2611 5.5939 -1.4121 C 0 0 0 0 0 0 -0.8711 5.1579 -0.2231 C 0 0 0 0 0 0 -0.4401 3.9708 0.4048 C 0 0 0 0 0 0 -1.0732 3.5608 1.5922 C 0 0 0 0 0 0 -0.6631 2.3845 2.2371 C 0 0 0 0 0 0 0.3789 1.6073 1.7033 C 0 0 0 0 0 0 0.7303 0.4792 2.3938 O 0 0 0 0 0 0 -2.4731 -1.0284 -0.8928 C 0 0 0 0 0 0 -0.4589 -4.5436 -1.4113 H 0 0 0 0 0 0 -0.7664 -4.4463 0.3280 H 0 0 0 0 0 0 -2.0050 -3.9257 -0.8205 H 0 0 0 0 0 0 3.1014 1.7564 -0.1168 H 0 0 0 0 0 0 2.0141 3.1080 -1.8348 H 0 0 0 0 0 0 1.2486 5.1712 -2.8948 H 0 0 0 0 0 0 -0.5951 6.5034 -1.8906 H 0 0 0 0 0 0 -1.6740 5.7409 0.2045 H 0 0 0 0 0 0 -1.8760 4.1456 2.0168 H 0 0 0 0 0 0 -1.1504 2.0747 3.1503 H 0 0 0 0 0 0 1.2686 -0.1137 1.8874 H 0 0 0 0 0 0 -2.6359 0.0465 -0.8072 H 0 0 0 0 0 0 -2.8286 -1.3467 -1.8726 H 0 0 0 0 0 0 -3.0806 -1.5206 -0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03973862 > 38.3556 > 0.000193978 > 1 > ZINC03973862-2310 $$$$ ZINC03974487 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1316 1.8573 2.3859 C 0 0 0 0 0 0 -4.2836 1.9336 1.1330 C 0 0 0 0 0 0 -4.1623 0.8110 0.2914 C 0 0 0 0 0 0 -3.3705 0.8883 -0.8689 C 0 0 0 0 0 0 -2.6980 2.0838 -1.1899 C 0 0 0 0 0 0 -2.8060 3.2217 -0.3563 C 0 0 0 0 0 0 -3.6077 3.1281 0.8084 C 0 0 0 0 0 0 -2.1520 4.3719 -0.6633 N 0 0 0 0 0 0 -1.2515 4.5712 -1.7916 C 0 0 0 0 0 0 -0.7679 6.0045 -1.6345 C 0 0 0 0 0 0 -1.5021 6.4164 -0.4125 C 0 0 0 0 0 0 -2.2499 5.4850 0.0582 N 0 0 0 0 0 0 -1.3918 7.7393 0.1523 N 0 0 0 0 0 0 -1.9466 8.1513 1.2322 C 0 0 0 0 0 0 -2.6204 7.4182 2.3429 C 0 0 0 0 0 0 -1.9936 6.2987 2.9390 C 0 0 0 0 0 0 -2.6061 5.5992 3.9958 C 0 0 0 0 0 0 -3.8519 6.0265 4.4874 C 0 0 0 0 0 0 -4.4763 7.1557 3.9264 C 0 0 0 0 0 0 -3.8653 7.8568 2.8653 C 0 0 0 0 0 0 -4.5015 8.9571 2.3594 O 0 0 0 0 0 0 -4.5512 1.4368 3.2073 H 0 0 0 0 0 0 -5.4795 2.8472 2.6832 H 0 0 0 0 0 0 -6.0071 1.2279 2.2237 H 0 0 0 0 0 0 -4.6739 -0.1102 0.5315 H 0 0 0 0 0 0 -3.2775 0.0286 -1.5158 H 0 0 0 0 0 0 -2.0995 2.1102 -2.0869 H 0 0 0 0 0 0 -3.7076 3.9799 1.4656 H 0 0 0 0 0 0 -0.4208 3.8656 -1.7504 H 0 0 0 0 0 0 -1.7839 4.4349 -2.7337 H 0 0 0 0 0 0 0.3093 6.0602 -1.4802 H 0 0 0 0 0 0 -1.0435 6.6271 -2.4852 H 0 0 0 0 0 0 -1.9197 9.2302 1.4056 H 0 0 0 0 0 0 -1.0372 5.9626 2.5649 H 0 0 0 0 0 0 -2.1183 4.7354 4.4244 H 0 0 0 0 0 0 -4.3250 5.4925 5.2987 H 0 0 0 0 0 0 -5.4276 7.4783 4.3227 H 0 0 0 0 0 0 -5.3602 9.1035 2.7240 H 0 0 0 0 0 0 1 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 7 28 1 0 0 0 8 12 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 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 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC03974487 > 27.5025 > 6.4626e-05 > 1 > ZINC03974487-2311 $$$$ ZINC03974922 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9228 -1.2216 -1.2714 C 0 0 0 0 0 0 4.2536 -0.7676 -1.2365 C 0 0 0 0 0 0 4.5289 0.5693 -0.8928 C 0 0 0 0 0 0 3.4811 1.4562 -0.5738 C 0 0 0 0 0 0 2.1379 1.0013 -0.5874 C 0 0 0 0 0 0 1.8716 -0.3400 -0.9548 C 0 0 0 0 0 0 1.0265 1.9211 -0.2607 C 0 0 0 0 0 0 0.0382 1.6727 0.5309 N 0 0 0 0 0 0 0.0210 0.5267 1.2609 N 0 0 0 0 0 0 -1.0135 0.1121 2.0081 C 0 0 0 0 0 0 -2.0996 0.6900 2.0421 O 0 0 0 0 0 0 -0.7903 -1.1589 2.7369 C 0 0 0 0 0 0 -1.7460 -2.0712 3.0858 C 0 0 0 0 0 0 -0.9926 -3.0822 3.7408 C 0 0 0 0 0 0 0.3088 -2.8251 3.7976 N 0 0 0 0 0 0 0.4264 -1.6281 3.1834 N 0 0 0 0 0 0 1.3076 -1.1372 3.1367 H 0 0 0 0 0 0 -1.5831 -4.3355 4.3138 C 0 0 0 0 0 0 -3.1199 -4.2064 4.4231 C 0 0 0 0 0 0 -3.7683 -3.5475 3.1802 C 0 0 0 0 0 0 -3.2391 -2.1221 2.9002 C 0 0 0 0 0 0 3.8859 3.0853 -0.1541 Cl 0 0 0 0 0 0 2.7073 -2.2441 -1.5501 H 0 0 0 0 0 0 5.0631 -1.4408 -1.4821 H 0 0 0 0 0 0 5.5507 0.9202 -0.8737 H 0 0 0 0 0 0 0.8523 -0.6971 -1.0121 H 0 0 0 0 0 0 1.0534 2.9043 -0.7325 H 0 0 0 0 0 0 0.8417 -0.0523 1.1926 H 0 0 0 0 0 0 -1.3317 -5.1764 3.6673 H 0 0 0 0 0 0 -1.1510 -4.5541 5.2907 H 0 0 0 0 0 0 -3.5614 -5.1844 4.6151 H 0 0 0 0 0 0 -3.3549 -3.5900 5.2918 H 0 0 0 0 0 0 -3.5586 -4.1761 2.3137 H 0 0 0 0 0 0 -4.8540 -3.5246 3.2808 H 0 0 0 0 0 0 -3.5307 -1.8094 1.8969 H 0 0 0 0 0 0 -3.7210 -1.4204 3.5821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03974922 > 39.4558 > 8.15425e-05 > 1 > ZINC03974922-2312 $$$$ ZINC03974923 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4935 -0.5953 1.9004 C 0 0 0 0 0 0 2.2213 0.1204 1.4950 C 0 0 0 0 0 0 1.8061 1.2732 2.1912 C 0 0 0 0 0 0 0.6217 1.9360 1.8160 C 0 0 0 0 0 0 -0.1540 1.4583 0.7345 C 0 0 0 0 0 0 0.2558 0.2920 0.0551 C 0 0 0 0 0 0 1.4403 -0.3720 0.4300 C 0 0 0 0 0 0 -1.3925 2.1397 0.3124 C 0 0 0 0 0 0 -1.5151 3.4018 0.0765 N 0 0 0 0 0 0 -0.4160 4.1996 0.1112 N 0 0 0 0 0 0 -0.4286 5.5316 -0.0480 C 0 0 0 0 0 0 -1.4624 6.1873 -0.1782 O 0 0 0 0 0 0 0.9006 6.1867 0.0160 C 0 0 0 0 0 0 1.1474 7.4857 0.3626 C 0 0 0 0 0 0 2.5620 7.5752 0.2665 C 0 0 0 0 0 0 3.1443 6.4414 -0.1049 N 0 0 0 0 0 0 2.1103 5.5876 -0.2657 N 0 0 0 0 0 0 2.2451 4.6471 -0.6075 H 0 0 0 0 0 0 3.3505 8.8159 0.5611 C 0 0 0 0 0 0 2.4171 10.0471 0.6176 C 0 0 0 0 0 0 1.0945 9.7768 1.3769 C 0 0 0 0 0 0 0.2576 8.6347 0.7562 C 0 0 0 0 0 0 3.2774 -1.3453 2.6616 H 0 0 0 0 0 0 3.9501 -1.0954 1.0457 H 0 0 0 0 0 0 4.2232 0.1059 2.3069 H 0 0 0 0 0 0 2.3894 1.6490 3.0204 H 0 0 0 0 0 0 0.3044 2.8071 2.3729 H 0 0 0 0 0 0 -0.3317 -0.0948 -0.7658 H 0 0 0 0 0 0 1.7451 -1.2614 -0.1033 H 0 0 0 0 0 0 -2.2753 1.5135 0.1772 H 0 0 0 0 0 0 0.4542 3.7310 0.3045 H 0 0 0 0 0 0 3.8576 8.6973 1.5186 H 0 0 0 0 0 0 4.1293 8.9650 -0.1871 H 0 0 0 0 0 0 2.9463 10.8938 1.0549 H 0 0 0 0 0 0 2.1657 10.3386 -0.4030 H 0 0 0 0 0 0 1.3412 9.5112 2.4059 H 0 0 0 0 0 0 0.4931 10.6847 1.4355 H 0 0 0 0 0 0 -0.5173 8.3214 1.4569 H 0 0 0 0 0 0 -0.2697 9.0121 -0.1208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 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 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03974923 > 34.7389 > 0.000118996 > 1 > ZINC03974923-2313 $$$$ ZINC03974925 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3155 0.2614 0.1136 C 0 0 0 0 0 0 1.4858 -0.4013 0.5351 C 0 0 0 0 0 0 2.2654 0.1365 1.5763 C 0 0 0 0 0 0 1.8717 1.3352 2.2003 C 0 0 0 0 0 0 0.7017 1.9983 1.7799 C 0 0 0 0 0 0 -0.0783 1.4722 0.7229 C 0 0 0 0 0 0 -1.3119 2.1384 0.2621 C 0 0 0 0 0 0 -1.4455 3.3936 -0.0021 N 0 0 0 0 0 0 -0.3615 4.2125 0.0192 N 0 0 0 0 0 0 -0.4089 5.5458 -0.1244 C 0 0 0 0 0 0 -1.4599 6.1800 -0.2139 O 0 0 0 0 0 0 0.9059 6.2291 -0.0854 C 0 0 0 0 0 0 1.1410 7.5095 0.3307 C 0 0 0 0 0 0 2.5469 7.6394 0.1723 C 0 0 0 0 0 0 3.1336 6.5460 -0.2999 N 0 0 0 0 0 0 2.1114 5.6794 -0.4660 N 0 0 0 0 0 0 2.2470 4.7700 -0.8830 H 0 0 0 0 0 0 3.3223 8.8780 0.5081 C 0 0 0 0 0 0 2.3665 10.0796 0.6899 C 0 0 0 0 0 0 1.0891 9.7288 1.4928 C 0 0 0 0 0 0 0.2471 8.6087 0.8397 C 0 0 0 0 0 0 3.6966 -0.6748 2.0905 Cl 0 0 0 0 0 0 -0.2742 -0.1634 -0.6867 H 0 0 0 0 0 0 1.7869 -1.3248 0.0618 H 0 0 0 0 0 0 2.4649 1.7395 3.0082 H 0 0 0 0 0 0 0.3977 2.9039 2.2868 H 0 0 0 0 0 0 -2.1876 1.5026 0.1247 H 0 0 0 0 0 0 0.5239 3.7656 0.1923 H 0 0 0 0 0 0 3.8796 8.7111 1.4299 H 0 0 0 0 0 0 4.0590 9.0938 -0.2661 H 0 0 0 0 0 0 2.8985 10.9092 1.1557 H 0 0 0 0 0 0 2.0587 10.4299 -0.2961 H 0 0 0 0 0 0 1.3921 9.4042 2.4892 H 0 0 0 0 0 0 0.4723 10.6162 1.6391 H 0 0 0 0 0 0 -0.4862 8.2326 1.5541 H 0 0 0 0 0 0 -0.3299 9.0285 0.0148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03974925 > 34.8839 > 0.000102409 > 1 > ZINC03974925-2314 $$$$ ZINC03974999 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.0113 -1.1503 -1.3472 C 0 0 0 0 0 0 4.3285 -0.6542 -1.3385 C 0 0 0 0 0 0 4.5732 0.6788 -0.9568 C 0 0 0 0 0 0 3.5064 1.5148 -0.5737 C 0 0 0 0 0 0 2.1826 1.0189 -0.5578 C 0 0 0 0 0 0 1.9428 -0.3157 -0.9653 C 0 0 0 0 0 0 1.0794 1.9165 -0.1579 C 0 0 0 0 0 0 0.0850 1.6180 0.6089 N 0 0 0 0 0 0 0.0545 0.4236 1.2557 N 0 0 0 0 0 0 -0.9916 -0.0393 1.9570 C 0 0 0 0 0 0 -2.0778 0.5366 2.0143 O 0 0 0 0 0 0 -0.7805 -1.3581 2.5992 C 0 0 0 0 0 0 -1.7414 -2.2923 2.8662 C 0 0 0 0 0 0 -0.9989 -3.3469 3.4620 C 0 0 0 0 0 0 0.3011 -3.0948 3.5600 N 0 0 0 0 0 0 0.4285 -1.8577 3.0335 N 0 0 0 0 0 0 1.3097 -1.3646 3.0377 H 0 0 0 0 0 0 -1.5984 -4.6372 3.9351 C 0 0 0 0 0 0 -3.1371 -4.5156 4.0256 C 0 0 0 0 0 0 -3.7637 -3.7709 2.8205 C 0 0 0 0 0 0 -3.2309 -2.3296 2.6507 C 0 0 0 0 0 0 3.7677 2.7938 -0.2107 F 0 0 0 0 0 0 2.8195 -2.1687 -1.6568 H 0 0 0 0 0 0 5.1502 -1.2914 -1.6343 H 0 0 0 0 0 0 5.5811 1.0674 -0.9578 H 0 0 0 0 0 0 0.9337 -0.7021 -1.0067 H 0 0 0 0 0 0 1.1206 2.9348 -0.5472 H 0 0 0 0 0 0 0.8760 -0.1503 1.1608 H 0 0 0 0 0 0 -1.3347 -5.4308 3.2360 H 0 0 0 0 0 0 -1.1837 -4.9238 4.9019 H 0 0 0 0 0 0 -3.5810 -5.5045 4.1406 H 0 0 0 0 0 0 -3.3882 -3.9615 4.9310 H 0 0 0 0 0 0 -3.5379 -4.3373 1.9159 H 0 0 0 0 0 0 -4.8510 -3.7548 2.9029 H 0 0 0 0 0 0 -3.5048 -1.9471 1.6667 H 0 0 0 0 0 0 -3.7256 -1.6772 3.3713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03974999 > 38.7418 > 0.000122208 > 1 > ZINC03974999-2315 $$$$ ZINC03975000 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.3642 0.5511 0.9074 C 0 0 0 0 0 0 0.2546 0.4744 -0.4601 C 0 0 0 0 0 0 1.4091 1.2349 -0.8201 C 0 0 0 0 0 0 1.8321 1.0073 -2.1023 C 0 0 0 0 0 0 0.8276 -0.1595 -2.9101 S 0 0 0 0 0 0 -0.1863 -0.3186 -1.5006 C 0 0 0 0 0 0 -1.3248 -1.2115 -1.5860 C 0 0 0 0 0 0 -2.5528 -0.8830 -1.3756 N 0 0 0 0 0 0 -2.8340 0.4212 -1.1310 N 0 0 0 0 0 0 -4.0353 0.9011 -0.7801 C 0 0 0 0 0 0 -5.0255 0.1902 -0.6093 O 0 0 0 0 0 0 -4.0750 2.3617 -0.5273 C 0 0 0 0 0 0 -4.9593 3.0206 0.2799 C 0 0 0 0 0 0 -4.5388 4.3733 0.1707 C 0 0 0 0 0 0 -3.4913 4.5437 -0.6271 N 0 0 0 0 0 0 -3.2140 3.2959 -1.0630 N 0 0 0 0 0 0 -2.4904 3.1180 -1.7448 H 0 0 0 0 0 0 -5.1891 5.5189 0.8868 C 0 0 0 0 0 0 -6.5658 5.0929 1.4468 C 0 0 0 0 0 0 -6.5531 3.6865 2.0955 C 0 0 0 0 0 0 -6.1255 2.5680 1.1177 C 0 0 0 0 0 0 0.3989 0.6515 1.6795 H 0 0 0 0 0 0 -1.0299 1.4101 0.9949 H 0 0 0 0 0 0 -0.9429 -0.3418 1.1469 H 0 0 0 0 0 0 1.8905 1.9130 -0.1288 H 0 0 0 0 0 0 2.6763 1.4432 -2.6188 H 0 0 0 0 0 0 -1.0980 -2.2455 -1.8483 H 0 0 0 0 0 0 -2.0380 1.0381 -1.1606 H 0 0 0 0 0 0 -4.5448 5.8401 1.7052 H 0 0 0 0 0 0 -5.2993 6.3764 0.2225 H 0 0 0 0 0 0 -6.9257 5.8402 2.1540 H 0 0 0 0 0 0 -7.2843 5.0786 0.6262 H 0 0 0 0 0 0 -5.8554 3.7049 2.9339 H 0 0 0 0 0 0 -7.5295 3.4512 2.5206 H 0 0 0 0 0 0 -5.8922 1.6595 1.6743 H 0 0 0 0 0 0 -6.9678 2.3136 0.4732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03975000 > 27.4871 > 0.000126244 > 1 > ZINC03975000-2316 $$$$ ZINC03975208 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.9971 -0.9963 -0.3555 C 0 0 0 0 0 0 0.2444 -0.1322 -0.2399 C 0 0 0 0 0 0 1.5430 -0.7015 -0.2315 C 0 0 0 0 0 0 2.6916 0.1199 -0.1236 C 0 0 0 0 0 0 2.5686 1.5236 -0.0221 C 0 0 0 0 0 0 1.2727 2.0649 -0.0323 C 0 0 0 0 0 0 0.1358 1.2687 -0.1376 C 0 0 0 0 0 0 -1.0145 2.0137 -0.1266 O 0 0 0 0 0 0 -0.6430 3.3311 -0.0097 C 0 0 0 0 0 0 -1.4819 4.3865 0.0241 C 0 0 0 0 0 0 -2.9574 4.3865 -0.0147 C 0 0 0 0 0 0 -3.6183 5.6128 -0.2395 C 0 0 0 0 0 0 -5.0236 5.6790 -0.3076 C 0 0 0 0 0 0 -5.8036 4.5078 -0.1541 C 0 0 0 0 0 0 -5.1448 3.2838 0.0661 C 0 0 0 0 0 0 -3.7398 3.2186 0.1331 C 0 0 0 0 0 0 -7.1797 4.4767 -0.2053 O 0 0 0 0 0 0 -7.8691 5.6986 -0.4245 C 0 0 0 0 0 0 0.8213 3.4460 0.0544 C 0 0 0 0 0 0 1.5037 4.4657 0.1562 O 0 0 0 0 0 0 1.7067 -2.0518 -0.3275 O 0 0 0 0 0 0 -0.9790 -1.5639 -1.2860 H 0 0 0 0 0 0 -1.0543 -1.6923 0.4815 H 0 0 0 0 0 0 -1.9036 -0.3904 -0.3505 H 0 0 0 0 0 0 3.6729 -0.3327 -0.1190 H 0 0 0 0 0 0 3.4367 2.1616 0.0606 H 0 0 0 0 0 0 -1.0271 5.3636 0.1156 H 0 0 0 0 0 0 -3.0469 6.5211 -0.3650 H 0 0 0 0 0 0 -5.4783 6.6421 -0.4804 H 0 0 0 0 0 0 -5.7278 2.3826 0.1862 H 0 0 0 0 0 0 -3.2874 2.2570 0.3129 H 0 0 0 0 0 0 -7.6014 6.1405 -1.3852 H 0 0 0 0 0 0 -8.9423 5.5088 -0.4371 H 0 0 0 0 0 0 -7.6709 6.4166 0.3725 H 0 0 0 0 0 0 0.8910 -2.5216 -0.3974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC03975208 > 24.664 > 0.000110727 > 1 > ZINC03975208-2317 $$$$ ZINC03975965 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.2226 4.4469 0.4699 C 0 0 0 0 0 0 1.0145 3.6489 0.1028 C 0 0 0 0 0 0 1.0882 2.3363 -0.1959 C 0 0 0 0 0 0 -0.1969 1.4130 -0.2652 C 0 0 0 0 0 0 -0.0050 -0.0905 -0.0944 N 0 3 2 0 0 0 -0.3840 -0.7623 1.2111 C 0 0 0 0 0 0 0.9393 -1.1492 1.9795 C 0 0 0 0 0 0 1.8270 -0.0315 1.4495 C 0 0 2 0 0 0 1.4246 -0.3033 -0.0624 C 0 0 2 0 0 0 1.6191 -1.3563 -0.2880 H 0 0 0 0 0 0 2.1864 0.3868 -1.1992 C 0 0 0 0 0 0 2.4647 1.7276 -0.6225 C 0 0 2 0 0 0 2.8759 2.3661 -1.4075 H 0 0 0 0 0 0 3.6079 1.4436 0.4525 C 0 0 2 0 0 0 4.4665 1.1091 -0.1342 H 0 0 0 0 0 0 3.3515 0.1844 1.4330 C 0 0 1 0 0 0 3.8852 -0.7049 1.0927 H 0 0 0 0 0 0 3.6835 0.5170 2.8058 N 0 0 0 0 0 0 2.6792 1.2384 3.2975 C 0 0 0 0 0 0 1.5413 1.0984 2.4940 C 0 0 0 0 0 0 0.3810 1.8336 2.8542 C 0 0 0 0 0 0 0.4233 2.7108 3.9599 C 0 0 0 0 0 0 1.5951 2.8423 4.7337 C 0 0 0 0 0 0 2.7417 2.0953 4.4073 C 0 0 0 0 0 0 4.1528 2.7574 1.0776 C 0 0 0 0 0 0 4.5737 3.6429 0.0576 O 0 0 0 0 0 0 -0.6738 -0.8180 -1.2133 C 0 0 0 0 0 0 -0.1702 4.7511 1.5159 H 0 0 0 0 0 0 -0.2603 5.3536 -0.1352 H 0 0 0 0 0 0 -1.1583 3.9155 0.3129 H 0 0 0 0 0 0 1.9277 4.2292 0.0936 H 0 0 0 0 0 0 -0.5659 1.5977 -1.2751 H 0 0 0 0 0 0 -1.0171 1.7609 0.3547 H 0 0 0 0 0 0 -1.0582 -0.1501 1.8030 H 0 0 0 0 0 0 -0.9483 -1.6817 1.0457 H 0 0 0 0 0 0 0.8250 -1.1677 3.0659 H 0 0 0 0 0 0 1.3046 -2.1372 1.6921 H 0 0 0 0 0 0 1.6303 0.4563 -2.1340 H 0 0 0 0 0 0 3.1102 -0.1417 -1.4442 H 0 0 0 0 0 0 4.6377 0.7018 3.0905 H 0 0 0 0 0 0 -0.5616 1.7713 2.3518 H 0 0 0 0 0 0 -0.4555 3.2795 4.2315 H 0 0 0 0 0 0 1.6121 3.5117 5.5823 H 0 0 0 0 0 0 3.6432 2.1909 4.9954 H 0 0 0 0 0 0 3.4049 3.2567 1.6935 H 0 0 0 0 0 0 5.0122 2.5517 1.7171 H 0 0 0 0 0 0 5.0278 4.3770 0.4498 H 0 0 0 0 0 0 -0.3710 -0.4575 -2.1964 H 0 0 0 0 0 0 -0.4608 -1.8882 -1.1891 H 0 0 0 0 0 0 -1.7563 -0.6980 -1.1472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 5 1 M END > ZINC03975965 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > 172.209 > 0.000126962 > 1 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > ZINC03975965-2318 $$$$ ZINC03975967 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.0974 0.6395 0.4337 C 0 0 0 0 0 0 -0.7368 1.4335 1.5514 C 0 0 0 0 0 0 -0.8397 2.7744 1.6657 C 0 0 0 0 0 0 -1.4005 3.3448 3.0317 C 0 0 0 0 0 0 -1.9470 4.7668 3.0544 N 0 3 2 0 0 0 -3.4439 4.9991 3.0931 C 0 0 0 0 0 0 -3.9050 5.5154 1.6782 C 0 0 0 0 0 0 -2.8446 4.8171 0.8399 C 0 0 2 0 0 0 -1.6440 5.3160 1.7526 C 0 0 2 0 0 0 -1.6940 6.4070 1.8198 H 0 0 0 0 0 0 -0.1874 5.1004 1.3100 C 0 0 0 0 0 0 -0.2533 3.7860 0.6109 C 0 0 2 0 0 0 0.7621 3.4695 0.3652 H 0 0 0 0 0 0 -1.0128 4.1674 -0.7498 C 0 0 2 0 0 0 -0.3571 4.8959 -1.2325 H 0 0 0 0 0 0 -2.3696 5.0263 -0.6060 C 0 0 1 0 0 0 -2.2045 6.0808 -0.8349 H 0 0 0 0 0 0 -3.4302 4.4616 -1.4193 N 0 0 0 0 0 0 -3.9017 3.3953 -0.7800 C 0 0 0 0 0 0 -3.5251 3.4331 0.5668 C 0 0 0 0 0 0 -3.9460 2.3633 1.4012 C 0 0 0 0 0 0 -4.6589 1.2789 0.8443 C 0 0 0 0 0 0 -4.9924 1.2611 -0.5259 C 0 0 0 0 0 0 -4.6186 2.3346 -1.3547 C 0 0 0 0 0 0 -0.9879 3.0338 -1.8075 C 0 0 0 0 0 0 0.3496 2.7442 -2.1663 O 0 0 0 0 0 0 -1.3195 5.5388 4.1676 C 0 0 0 0 0 0 0.5845 1.2376 -0.1647 H 0 0 0 0 0 0 -0.8586 0.2052 -0.2147 H 0 0 0 0 0 0 0.4880 -0.1784 0.8546 H 0 0 0 0 0 0 -1.1443 0.8118 2.3365 H 0 0 0 0 0 0 -2.0668 2.6498 3.5375 H 0 0 0 0 0 0 -0.5156 3.3196 3.6696 H 0 0 0 0 0 0 -3.7190 5.7596 3.8261 H 0 0 0 0 0 0 -3.9844 4.1163 3.4220 H 0 0 0 0 0 0 -3.8387 6.6025 1.6001 H 0 0 0 0 0 0 -4.9343 5.2485 1.4276 H 0 0 0 0 0 0 0.5322 5.0844 2.1285 H 0 0 0 0 0 0 0.1519 5.8982 0.6459 H 0 0 0 0 0 0 -3.3834 4.4742 -2.4308 H 0 0 0 0 0 0 -3.7779 2.3102 2.4564 H 0 0 0 0 0 0 -4.9722 0.4575 1.4741 H 0 0 0 0 0 0 -5.5457 0.4294 -0.9388 H 0 0 0 0 0 0 -4.8779 2.3326 -2.4038 H 0 0 0 0 0 0 -1.4926 2.1379 -1.4475 H 0 0 0 0 0 0 -1.4955 3.3411 -2.7223 H 0 0 0 0 0 0 0.3536 2.0940 -2.8559 H 0 0 0 0 0 0 -1.6360 5.1367 5.1313 H 0 0 0 0 0 0 -0.2301 5.5060 4.1486 H 0 0 0 0 0 0 -1.6038 6.5924 4.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 5 1 M END > ZINC03975967 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > 176.12 > 0.000102047 > 1 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > 5_S_9_4_6_27 > 8_R_9_16_20_7 > 9_S_5_8_11_10 > 12_R_3_14_11_13 > 14_R_25_16_12_15 > 16_R_18_8_14_17 > ZINC03975967-2319 $$$$ ZINC03977594 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.5925 -0.9252 -2.3175 C 0 0 0 0 0 0 -2.8663 -1.2651 -1.0544 C 0 0 0 0 0 0 -2.3145 -0.4535 -0.0956 C 0 0 0 0 0 0 -1.7718 -1.2884 0.9457 C 0 0 0 0 0 0 -1.1269 -1.0693 2.1881 C 0 0 0 0 0 0 -0.6692 -2.1497 2.9691 C 0 0 0 0 0 0 -0.8547 -3.4744 2.5296 C 0 0 0 0 0 0 -1.5082 -3.7219 1.3085 C 0 0 0 0 0 0 -1.9639 -2.6413 0.5362 C 0 0 0 0 0 0 -2.6308 -2.5778 -0.6733 N 0 0 0 0 0 0 -2.9488 -3.3794 -1.2028 H 0 0 0 0 0 0 -2.3228 1.0288 -0.1291 C 0 0 0 0 0 0 -1.3194 1.8424 -0.0082 N 0 0 0 0 0 0 -0.1647 1.0919 0.0251 N 0 0 0 0 0 0 1.0443 1.6750 0.1709 C 0 0 0 0 0 0 2.3681 3.8095 0.3941 C 0 0 0 0 0 0 3.2777 3.6456 -0.8305 C 0 0 0 0 0 0 4.0530 2.3193 -0.8475 C 0 0 0 0 0 0 3.1715 1.0678 -0.9905 C 0 0 0 0 0 0 2.2639 0.7964 0.2199 C 0 0 0 0 0 0 -3.0011 -0.2558 -2.9430 H 0 0 0 0 0 0 -3.8142 -1.8165 -2.9057 H 0 0 0 0 0 0 -4.5399 -0.4307 -2.0993 H 0 0 0 0 0 0 -1.0029 -0.0644 2.5642 H 0 0 0 0 0 0 -0.1906 -1.9692 3.9231 H 0 0 0 0 0 0 -0.5119 -4.3013 3.1382 H 0 0 0 0 0 0 -1.6659 -4.7393 0.9799 H 0 0 0 0 0 0 -3.3030 1.4830 -0.2841 H 0 0 0 0 0 0 -0.2643 0.0826 -0.0470 H 0 0 0 0 0 0 2.0827 4.8579 0.4944 H 0 0 0 0 0 0 2.8928 3.5418 1.3123 H 0 0 0 0 0 0 2.6984 3.7487 -1.7496 H 0 0 0 0 0 0 3.9936 4.4695 -0.8437 H 0 0 0 0 0 0 4.7525 2.3437 -1.6851 H 0 0 0 0 0 0 4.6738 2.2392 0.0465 H 0 0 0 0 0 0 2.5731 1.1245 -1.9007 H 0 0 0 0 0 0 3.8318 0.2088 -1.1220 H 0 0 0 0 0 0 2.7992 0.9495 1.1584 H 0 0 0 0 0 0 1.9574 -0.2514 0.2139 H 0 0 0 0 0 0 1.1375 3.0194 0.2590 N 0 3 0 0 0 0 0.2707 3.5411 0.1935 H 0 0 0 0 0 0 1 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 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 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 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 40 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03977594 > 58.205 > 9.33725e-05 > 1 > ZINC03977594-2320 $$$$ ZINC03977633 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8031 6.3394 5.5498 C 0 0 0 0 0 0 2.4614 7.2583 4.3855 C 0 0 0 0 0 0 2.1735 8.6126 4.6635 C 0 0 0 0 0 0 1.8491 9.5051 3.6258 C 0 0 0 0 0 0 1.8157 9.0520 2.2959 C 0 0 0 0 0 0 2.1010 7.7043 2.0076 C 0 0 0 0 0 0 2.4172 6.7911 3.0419 C 0 0 0 0 0 0 2.7217 5.3608 2.6830 C 0 0 0 0 0 0 3.7087 4.7774 3.1290 O 0 0 0 0 0 0 1.8164 4.7967 1.8701 N 0 0 0 0 0 0 1.8369 3.4958 1.4768 N 0 0 0 0 0 0 0.9794 3.2383 0.5439 C 0 0 0 0 0 0 0.8097 1.7791 0.1369 C 0 0 0 0 0 0 1.0722 1.4960 -1.3554 C 0 0 0 0 0 0 -0.1399 1.7540 -2.2632 C 0 0 0 0 0 0 -0.5393 3.2316 -2.3610 C 0 0 0 0 0 0 -0.9488 3.8370 -1.0112 C 0 0 0 0 0 0 0.1981 4.1475 -0.1693 N 0 0 0 0 0 0 3.8521 6.0444 5.5037 H 0 0 0 0 0 0 2.6361 6.8279 6.5098 H 0 0 0 0 0 0 2.1918 5.4367 5.5276 H 0 0 0 0 0 0 2.2036 8.9773 5.6803 H 0 0 0 0 0 0 1.6358 10.5400 3.8514 H 0 0 0 0 0 0 1.5826 9.7416 1.4974 H 0 0 0 0 0 0 2.0986 7.3791 0.9776 H 0 0 0 0 0 0 0.9969 5.3232 1.6256 H 0 0 0 0 0 0 -0.1800 1.4296 0.4318 H 0 0 0 0 0 0 1.5099 1.1787 0.7211 H 0 0 0 0 0 0 1.3424 0.4442 -1.4552 H 0 0 0 0 0 0 1.9419 2.0559 -1.7034 H 0 0 0 0 0 0 0.0883 1.3878 -3.2650 H 0 0 0 0 0 0 -0.9896 1.1636 -1.9176 H 0 0 0 0 0 0 0.2646 3.8142 -2.8133 H 0 0 0 0 0 0 -1.3847 3.3073 -3.0463 H 0 0 0 0 0 0 -1.4921 4.7663 -1.1864 H 0 0 0 0 0 0 -1.6383 3.1761 -0.4831 H 0 0 0 0 0 0 0.4106 5.1301 -0.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC03977633 > 12.7001 > 7.27982e-05 > 1 > ZINC03977633-2321 $$$$ ZINC03977634 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1764 1.7965 0.4380 C 0 0 0 0 0 0 -0.0863 1.2305 -0.2659 C 0 0 0 0 0 0 0.9945 2.0362 -0.6891 C 0 0 0 0 0 0 0.9603 3.4109 -0.3944 C 0 0 0 0 0 0 -0.1167 3.9676 0.3004 C 0 0 0 0 0 0 -1.2004 3.1788 0.7286 C 0 0 0 0 0 0 0.1198 5.3969 0.4587 C 0 0 0 0 0 0 -0.6416 6.2488 1.0386 N 0 0 0 0 0 0 -0.2059 7.6070 1.0835 N 0 0 0 0 0 0 -1.0594 8.4674 0.6246 C 0 0 0 0 0 0 -2.4610 8.1465 0.0677 C 0 0 0 0 0 0 -2.6031 8.4388 -1.4386 C 0 0 0 0 0 0 -2.9242 9.9065 -1.7632 C 0 0 0 0 0 0 -1.8123 10.8921 -1.3771 C 0 0 0 0 0 0 -1.5337 10.9276 0.1331 C 0 0 0 0 0 0 -0.7188 9.8058 0.5772 N 0 0 0 0 0 0 1.4533 5.4349 -0.2572 C 0 0 0 0 0 0 1.9247 4.3558 -0.7279 N 0 0 0 0 0 0 2.0979 6.6415 -0.3706 O 0 0 0 0 0 0 -1.9958 1.1678 0.7559 H 0 0 0 0 0 0 -0.0794 0.1719 -0.4819 H 0 0 0 0 0 0 1.8280 1.6075 -1.2264 H 0 0 0 0 0 0 -2.0247 3.6259 1.2656 H 0 0 0 0 0 0 -2.7386 7.1079 0.2371 H 0 0 0 0 0 0 -3.2046 8.7073 0.6337 H 0 0 0 0 0 0 -1.7087 8.1133 -1.9724 H 0 0 0 0 0 0 -3.4169 7.8262 -1.8277 H 0 0 0 0 0 0 -3.1124 9.9946 -2.8339 H 0 0 0 0 0 0 -3.8553 10.1940 -1.2731 H 0 0 0 0 0 0 -0.8973 10.6726 -1.9294 H 0 0 0 0 0 0 -2.1214 11.8888 -1.6947 H 0 0 0 0 0 0 -0.9890 11.8411 0.3739 H 0 0 0 0 0 0 -2.4638 10.9687 0.7019 H 0 0 0 0 0 0 0.1960 10.0544 0.9211 H 0 0 0 0 0 0 2.8923 6.4217 -0.8259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC03977634 > 38.8633 > 6.79713e-05 > 1 > ZINC03977634-2322 $$$$ ZINC03977636 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1350 1.6928 0.0607 C 0 0 0 0 0 0 1.1952 3.1071 0.0533 C 0 0 0 0 0 0 0.0115 3.8784 0.0566 C 0 0 0 0 0 0 -1.2246 3.2078 0.0671 C 0 0 0 0 0 0 -1.2825 1.8117 0.0740 C 0 0 0 0 0 0 -0.1123 1.0296 0.0712 C 0 0 0 0 0 0 -2.6824 1.4032 0.0842 C 0 0 0 0 0 0 -3.1393 0.2055 0.0919 N 0 0 0 0 0 0 -4.5658 0.0470 0.1050 N 0 0 0 0 0 0 -4.9249 -1.1857 -0.0449 C 0 0 0 0 0 0 -6.4112 -1.5153 -0.0641 C 0 0 0 0 0 0 -6.8873 -2.2360 -1.3410 C 0 0 0 0 0 0 -6.6533 -3.7550 -1.3300 C 0 0 0 0 0 0 -5.1731 -4.1580 -1.3712 C 0 0 0 0 0 0 -4.3820 -3.6800 -0.1457 C 0 0 0 0 0 0 -4.0655 -2.2615 -0.2067 N 0 0 0 0 0 0 -3.2721 2.7987 0.0815 C 0 0 0 0 0 0 -2.4854 3.7935 0.0721 N 0 0 0 0 0 0 -4.6380 2.9289 0.0883 O 0 0 0 0 0 0 2.0493 1.1167 0.0585 H 0 0 0 0 0 0 2.1551 3.6032 0.0454 H 0 0 0 0 0 0 0.0535 4.9580 0.0513 H 0 0 0 0 0 0 -0.1721 -0.0488 0.0777 H 0 0 0 0 0 0 -6.6668 -2.0911 0.8255 H 0 0 0 0 0 0 -6.9663 -0.5801 0.0264 H 0 0 0 0 0 0 -6.4326 -1.7837 -2.2238 H 0 0 0 0 0 0 -7.9595 -2.0660 -1.4426 H 0 0 0 0 0 0 -7.1556 -4.1915 -2.1942 H 0 0 0 0 0 0 -7.1320 -4.1948 -0.4540 H 0 0 0 0 0 0 -4.7053 -3.7987 -2.2890 H 0 0 0 0 0 0 -5.1200 -5.2466 -1.4144 H 0 0 0 0 0 0 -3.4393 -4.2254 -0.0909 H 0 0 0 0 0 0 -4.9210 -3.9036 0.7762 H 0 0 0 0 0 0 -3.0856 -2.0190 -0.1987 H 0 0 0 0 0 0 -4.7716 3.8608 0.0875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC03977636 > 32.5617 > 0.000108833 > 1 > ZINC03977636-2323 $$$$ ZINC03977652 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0602 -6.8644 -1.7382 C 0 0 0 0 0 0 0.0218 -6.4218 -0.2680 C 0 0 0 0 0 0 1.3411 -6.7323 0.4545 C 0 0 0 0 0 0 -0.3509 -4.9515 -0.1377 C 0 0 0 0 0 0 -1.5369 -4.5789 0.5304 C 0 0 0 0 0 0 -1.8861 -3.2204 0.6557 C 0 0 0 0 0 0 -1.0466 -2.2190 0.1255 C 0 0 0 0 0 0 0.1271 -2.5898 -0.5628 C 0 0 0 0 0 0 0.4764 -3.9480 -0.6876 C 0 0 0 0 0 0 -1.3909 -0.8768 0.2520 N 0 0 0 0 0 0 -1.0060 -0.1686 1.2415 C 0 0 0 0 0 0 -0.1726 -0.5557 2.4036 C 0 0 0 0 0 0 0.4524 -1.7539 2.8128 C 0 0 0 0 0 0 1.1909 -1.7518 4.0183 C 0 0 0 0 0 0 1.3001 -0.5742 4.7963 C 0 0 0 0 0 0 0.6710 0.6196 4.3788 C 0 0 0 0 0 0 -0.0576 0.5906 3.1755 C 0 0 0 0 0 0 -0.8127 1.6495 2.4843 C 0 0 0 0 0 0 -1.3500 1.2244 1.3914 N 0 0 0 0 0 0 -0.8841 2.9184 3.0151 N 0 0 0 0 0 0 0.8268 -6.3317 -2.3011 H 0 0 0 0 0 0 0.2690 -7.9310 -1.8228 H 0 0 0 0 0 0 -0.8975 -6.6770 -2.2251 H 0 0 0 0 0 0 -0.7582 -7.0063 0.2224 H 0 0 0 0 0 0 1.2824 -6.4546 1.5074 H 0 0 0 0 0 0 1.5740 -7.7963 0.4073 H 0 0 0 0 0 0 2.1791 -6.1908 0.0152 H 0 0 0 0 0 0 -2.1893 -5.3312 0.9484 H 0 0 0 0 0 0 -2.7985 -2.9451 1.1645 H 0 0 0 0 0 0 0.7640 -1.8297 -0.9915 H 0 0 0 0 0 0 1.3820 -4.2149 -1.2117 H 0 0 0 0 0 0 0.3787 -2.6597 2.2313 H 0 0 0 0 0 0 1.6761 -2.6597 4.3470 H 0 0 0 0 0 0 1.8684 -0.5899 5.7153 H 0 0 0 0 0 0 0.7487 1.5219 4.9654 H 0 0 0 0 0 0 -1.3959 3.6576 2.5574 H 0 0 0 0 0 0 -0.4448 3.2017 3.8757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 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 32 1 0 0 0 14 15 1 0 0 0 14 33 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 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03977652 > 22.3751 > 9.56356e-05 > 1 > ZINC03977652-2324 $$$$ ZINC03977653 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -8.1639 8.2700 1.4227 C 0 0 0 0 0 0 -7.3325 8.2677 0.1313 C 0 0 0 0 0 0 -6.6976 9.6399 -0.1390 C 0 0 0 0 0 0 -6.2858 7.1624 0.1444 C 0 0 0 0 0 0 -6.3411 6.1232 -0.8081 C 0 0 0 0 0 0 -5.3748 5.0986 -0.8008 C 0 0 0 0 0 0 -4.3326 5.1009 0.1479 C 0 0 0 0 0 0 -4.2888 6.1334 1.1134 C 0 0 0 0 0 0 -5.2537 7.1589 1.1072 C 0 0 0 0 0 0 -3.4143 4.0463 0.1368 N 0 0 0 0 0 0 -2.1616 4.2633 0.0539 C 0 0 0 0 0 0 -1.1763 3.1856 0.0596 C 0 0 0 0 0 0 -1.3043 1.7883 0.1545 C 0 0 0 0 0 0 -0.1208 1.0138 0.1297 C 0 0 0 0 0 0 1.1474 1.6372 0.0126 C 0 0 0 0 0 0 1.2536 3.0449 -0.0817 C 0 0 0 0 0 0 0.0615 3.7914 -0.0547 C 0 0 0 0 0 0 -0.1915 5.2432 -0.1297 C 0 0 0 0 0 0 -1.4525 5.5174 -0.0679 N 0 0 0 0 0 0 0.8555 6.1295 -0.2520 N 0 0 0 0 0 0 -7.5487 8.4773 2.2985 H 0 0 0 0 0 0 -8.9495 9.0248 1.3838 H 0 0 0 0 0 0 -8.6436 7.3028 1.5770 H 0 0 0 0 0 0 -8.0188 8.0639 -0.6920 H 0 0 0 0 0 0 -6.1477 9.6340 -1.0807 H 0 0 0 0 0 0 -7.4573 10.4187 -0.2058 H 0 0 0 0 0 0 -6.0003 9.9242 0.6492 H 0 0 0 0 0 0 -7.1256 6.1019 -1.5497 H 0 0 0 0 0 0 -5.4322 4.3056 -1.5318 H 0 0 0 0 0 0 -3.5097 6.1434 1.8613 H 0 0 0 0 0 0 -5.1972 7.9416 1.8484 H 0 0 0 0 0 0 -2.2800 1.3324 0.2434 H 0 0 0 0 0 0 -0.1860 -0.0625 0.2008 H 0 0 0 0 0 0 2.0411 1.0300 -0.0047 H 0 0 0 0 0 0 2.2153 3.5261 -0.1710 H 0 0 0 0 0 0 1.8248 5.8614 -0.3038 H 0 0 0 0 0 0 0.7051 7.1251 -0.3156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 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 32 1 0 0 0 14 15 1 0 0 0 14 33 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 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03977653 > 20.8585 > 0.000119827 > 1 > ZINC03977653-2325 $$$$ ZINC03977660 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9560 -1.1263 2.4021 C 0 0 0 0 0 0 3.2429 -2.4954 2.2420 C 0 0 0 0 0 0 3.1699 -3.0818 0.9652 C 0 0 0 0 0 0 2.8037 -2.2945 -0.1381 C 0 0 0 0 0 0 2.4859 -0.9095 -0.0030 C 0 0 0 0 0 0 2.5871 -0.3414 1.2911 C 0 0 0 0 0 0 2.1097 -0.4360 -1.3113 C 0 0 0 0 0 0 2.2632 -1.4667 -2.1996 C 0 0 0 0 0 0 2.6590 -2.5862 -1.4821 N 0 0 0 0 0 0 2.8517 -3.4847 -1.9076 H 0 0 0 0 0 0 1.6667 0.9290 -1.6806 C 0 0 0 0 0 0 0.7305 1.6458 -1.1392 N 0 0 0 0 0 0 0.0688 0.8584 -0.2231 N 0 0 0 0 0 0 -0.8913 1.3694 0.5761 C 0 0 0 0 0 0 -2.2190 3.3879 1.2923 C 0 0 0 0 0 0 -1.7949 3.4288 2.7664 C 0 0 0 0 0 0 -2.0363 2.1082 3.5141 C 0 0 0 0 0 0 -1.1892 0.9265 3.0139 C 0 0 0 0 0 0 -1.5358 0.4648 1.5897 C 0 0 0 0 0 0 3.0428 -0.6772 3.3832 H 0 0 0 0 0 0 3.5374 -3.0919 3.0960 H 0 0 0 0 0 0 3.4077 -4.1286 0.8401 H 0 0 0 0 0 0 2.4066 0.7136 1.4352 H 0 0 0 0 0 0 2.1149 -1.5042 -3.2725 H 0 0 0 0 0 0 2.2005 1.3791 -2.5195 H 0 0 0 0 0 0 0.3720 -0.1083 -0.1376 H 0 0 0 0 0 0 -2.2950 4.4069 0.9095 H 0 0 0 0 0 0 -3.2071 2.9395 1.1793 H 0 0 0 0 0 0 -0.7454 3.7160 2.8509 H 0 0 0 0 0 0 -2.3545 4.2212 3.2666 H 0 0 0 0 0 0 -1.8123 2.2680 4.5704 H 0 0 0 0 0 0 -3.0960 1.8492 3.4787 H 0 0 0 0 0 0 -0.1261 1.1616 3.0815 H 0 0 0 0 0 0 -1.3509 0.0884 3.6940 H 0 0 0 0 0 0 -2.6154 0.4331 1.4342 H 0 0 0 0 0 0 -1.1771 -0.5562 1.4460 H 0 0 0 0 0 0 -1.2342 2.6712 0.4717 N 0 3 0 0 0 0 -0.7370 3.2202 -0.2205 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 9 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 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 37 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 37 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03977660 > 59.18 > 0.000111477 > 1 > ZINC03977660-2326 $$$$ ZINC03977692 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9180 1.7616 0.9972 C 0 0 0 0 0 0 1.2310 2.8164 0.1212 C 0 0 0 0 0 0 0.2319 3.3572 -0.7094 C 0 0 0 0 0 0 -1.0838 2.8521 -0.6740 C 0 0 0 0 0 0 -1.4056 1.7859 0.2067 C 0 0 0 0 0 0 -0.3937 1.2513 1.0396 C 0 0 0 0 0 0 -2.7962 1.2264 0.2984 C 0 0 0 0 0 0 -3.7749 1.9495 0.4782 O 0 0 0 0 0 0 -2.8609 -0.1080 0.1773 N 0 0 0 0 0 0 -4.0016 -0.8329 0.2624 N 0 0 0 0 0 0 -3.8370 -2.1036 0.0824 C 0 0 0 0 0 0 -2.5055 -2.8157 -0.2574 C 0 0 0 0 0 0 -2.0552 -3.8307 0.8075 C 0 0 0 0 0 0 -2.6198 -5.2481 0.6038 C 0 0 0 0 0 0 -4.0946 -5.3022 0.1715 C 0 0 0 0 0 0 -4.9714 -4.2407 0.8492 C 0 0 0 0 0 0 -4.9281 -2.9462 0.1783 N 0 0 0 0 0 0 -2.2410 3.5438 -1.7587 Cl 0 0 0 0 0 0 1.6815 1.3507 1.6428 H 0 0 0 0 0 0 2.2352 3.2139 0.0871 H 0 0 0 0 0 0 0.4732 4.1656 -1.3842 H 0 0 0 0 0 0 -0.6271 0.4558 1.7333 H 0 0 0 0 0 0 -2.0171 -0.6308 0.0087 H 0 0 0 0 0 0 -2.6167 -3.3137 -1.2214 H 0 0 0 0 0 0 -1.6855 -2.1201 -0.4213 H 0 0 0 0 0 0 -2.3142 -3.4607 1.8012 H 0 0 0 0 0 0 -0.9668 -3.8987 0.8016 H 0 0 0 0 0 0 -2.4934 -5.8050 1.5333 H 0 0 0 0 0 0 -2.0222 -5.7770 -0.1399 H 0 0 0 0 0 0 -4.4818 -6.2939 0.4095 H 0 0 0 0 0 0 -4.1783 -5.2108 -0.9126 H 0 0 0 0 0 0 -4.7079 -4.1294 1.9023 H 0 0 0 0 0 0 -6.0090 -4.5764 0.8299 H 0 0 0 0 0 0 -5.8139 -2.4648 0.2493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03977692 > 16.8575 > 5.64898e-05 > 1 > ZINC03977692-2327 $$$$ ZINC03977693 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9476 9.0308 3.0056 C 0 0 0 0 0 0 2.2489 9.4788 3.2962 C 0 0 0 0 0 0 3.2212 8.5650 3.7441 C 0 0 0 0 0 0 2.9051 7.2007 3.9043 C 0 0 0 0 0 0 1.5949 6.7421 3.6084 C 0 0 0 0 0 0 0.6234 7.6695 3.1626 C 0 0 0 0 0 0 1.2047 5.3032 3.7812 C 0 0 0 0 0 0 1.3432 4.7235 4.8564 O 0 0 0 0 0 0 0.6785 4.7417 2.6815 N 0 0 0 0 0 0 0.3229 3.4338 2.5852 N 0 0 0 0 0 0 -0.3520 3.1692 1.5144 C 0 0 0 0 0 0 -0.6355 1.7018 1.2174 C 0 0 0 0 0 0 0.0317 1.1847 -0.0719 C 0 0 0 0 0 0 -0.7580 1.4898 -1.3535 C 0 0 0 0 0 0 -0.8868 2.9867 -1.6644 C 0 0 0 0 0 0 -1.6686 3.7562 -0.5901 C 0 0 0 0 0 0 -0.8590 4.0725 0.5792 N 0 0 0 0 0 0 4.1661 6.1342 4.4197 Cl 0 0 0 0 0 0 0.1965 9.7340 2.6739 H 0 0 0 0 0 0 2.5021 10.5230 3.1815 H 0 0 0 0 0 0 4.2209 8.9091 3.9664 H 0 0 0 0 0 0 -0.3866 7.3413 2.9631 H 0 0 0 0 0 0 0.6635 5.2677 1.8265 H 0 0 0 0 0 0 -1.7116 1.5277 1.1992 H 0 0 0 0 0 0 -0.2651 1.1054 2.0535 H 0 0 0 0 0 0 0.1291 0.1015 0.0089 H 0 0 0 0 0 0 1.0516 1.5652 -0.1499 H 0 0 0 0 0 0 -0.2647 0.9989 -2.1935 H 0 0 0 0 0 0 -1.7500 1.0406 -1.2880 H 0 0 0 0 0 0 0.0965 3.4331 -1.8201 H 0 0 0 0 0 0 -1.4141 3.0869 -2.6141 H 0 0 0 0 0 0 -2.0156 4.6998 -1.0128 H 0 0 0 0 0 0 -2.5653 3.2092 -0.2942 H 0 0 0 0 0 0 -0.8505 5.0580 0.7754 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03977693 > 13.2997 > 7.25696e-05 > 1 > ZINC03977693-2328 $$$$ ZINC03977698 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.2068 -5.3088 0.8548 C 0 0 0 0 0 0 -0.7728 -4.0765 0.1223 C 0 0 0 0 0 0 -2.0328 -3.6137 0.8856 C 0 0 0 0 0 0 -1.2091 -4.4812 -1.2997 C 0 0 0 0 0 0 0.3108 -2.9866 0.0367 C 0 0 0 0 0 0 1.5236 -3.2620 -0.6384 C 0 0 0 0 0 0 2.5366 -2.2898 -0.7391 C 0 0 0 0 0 0 2.3511 -1.0127 -0.1754 C 0 0 0 0 0 0 1.1591 -0.7320 0.5204 C 0 0 0 0 0 0 0.1468 -1.7059 0.6205 C 0 0 0 0 0 0 3.3460 -0.0473 -0.2815 N 0 0 0 0 0 0 3.3727 0.7683 -1.2654 C 0 0 0 0 0 0 2.4797 0.9240 -2.4394 C 0 0 0 0 0 0 1.3197 0.2371 -2.8591 C 0 0 0 0 0 0 0.6876 0.6422 -4.0567 C 0 0 0 0 0 0 1.2065 1.7150 -4.8203 C 0 0 0 0 0 0 2.3664 2.3994 -4.3973 C 0 0 0 0 0 0 2.9746 1.9758 -3.2031 C 0 0 0 0 0 0 4.1175 2.4959 -2.5943 N 0 0 0 0 0 0 4.4188 1.8501 -1.4608 C 0 0 0 0 0 0 5.3701 2.0957 -0.7211 O 0 0 0 0 0 0 0.1298 -5.0472 1.8588 H 0 0 0 0 0 0 -0.9570 -6.0938 0.9547 H 0 0 0 0 0 0 0.6437 -5.7448 0.3310 H 0 0 0 0 0 0 -2.5026 -2.7547 0.4051 H 0 0 0 0 0 0 -2.7831 -4.4039 0.9273 H 0 0 0 0 0 0 -1.8021 -3.3420 1.9164 H 0 0 0 0 0 0 -0.3855 -4.8960 -1.8806 H 0 0 0 0 0 0 -1.9947 -5.2370 -1.2758 H 0 0 0 0 0 0 -1.5963 -3.6230 -1.8502 H 0 0 0 0 0 0 1.6916 -4.2301 -1.0852 H 0 0 0 0 0 0 3.4561 -2.5256 -1.2548 H 0 0 0 0 0 0 1.0161 0.2364 0.9774 H 0 0 0 0 0 0 -0.7488 -1.4396 1.1589 H 0 0 0 0 0 0 0.9095 -0.5831 -2.2899 H 0 0 0 0 0 0 -0.2013 0.1261 -4.3911 H 0 0 0 0 0 0 0.7109 2.0120 -5.7336 H 0 0 0 0 0 0 2.7670 3.2191 -4.9762 H 0 0 0 0 0 0 4.6523 3.2652 -2.9629 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 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 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03977698 > 36.0622 > 0.000109358 > 1 > ZINC03977698-2329 $$$$ ZINC03980039 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.3902 -0.8840 -0.8453 C 0 0 0 0 0 0 5.7909 0.3988 -1.4466 C 0 0 0 0 0 0 6.3470 0.6334 -2.8596 C 0 0 0 0 0 0 4.2486 0.3777 -1.4650 C 0 0 0 0 0 0 3.6010 0.4141 -0.0711 C 0 0 0 0 0 0 2.1489 0.4479 -0.1645 N 0 0 0 0 0 0 1.4378 1.7141 -0.1737 C 0 0 0 0 0 0 -0.0055 1.2579 -0.1090 C 0 0 0 0 0 0 -0.9676 2.0315 -0.0960 O 0 0 0 0 0 0 -0.0318 -0.2118 -0.0613 C 0 0 0 0 0 0 1.2634 -0.6151 -0.0928 C 0 0 0 0 0 0 1.6606 -1.9361 -0.0603 N 0 0 0 0 0 0 -1.2590 -1.0379 -0.0072 C 0 0 0 0 0 0 -2.4923 -0.5002 0.0692 N 0 0 0 0 0 0 -2.6538 0.4982 0.0871 H 0 0 0 0 0 0 -3.4004 -1.5409 0.1020 C 0 0 0 0 0 0 -4.8020 -1.6184 0.1775 C 0 0 0 0 0 0 -5.4138 -2.8882 0.1900 C 0 0 0 0 0 0 -4.6241 -4.0566 0.1273 C 0 0 0 0 0 0 -3.2171 -3.9655 0.0512 C 0 0 0 0 0 0 -2.5823 -2.7064 0.0373 C 0 0 0 0 0 0 -1.2384 -2.3787 -0.0328 N 0 0 0 0 0 0 6.1005 -1.0185 0.1966 H 0 0 0 0 0 0 6.0716 -1.7690 -1.3972 H 0 0 0 0 0 0 7.4802 -0.8560 -0.8696 H 0 0 0 0 0 0 6.1109 1.2404 -0.8301 H 0 0 0 0 0 0 5.9765 1.5684 -3.2813 H 0 0 0 0 0 0 7.4361 0.6907 -2.8516 H 0 0 0 0 0 0 6.0625 -0.1717 -3.5382 H 0 0 0 0 0 0 3.8969 -0.5011 -2.0075 H 0 0 0 0 0 0 3.8899 1.2393 -2.0295 H 0 0 0 0 0 0 3.9491 1.2881 0.4812 H 0 0 0 0 0 0 3.8961 -0.4547 0.5175 H 0 0 0 0 0 0 1.6272 2.2737 -1.0895 H 0 0 0 0 0 0 1.6887 2.3249 0.6934 H 0 0 0 0 0 0 0.9285 -2.6447 -0.0974 H 0 0 0 0 0 0 2.5755 -2.2364 -0.3597 H 0 0 0 0 0 0 -5.4015 -0.7222 0.2253 H 0 0 0 0 0 0 -6.4912 -2.9693 0.2480 H 0 0 0 0 0 0 -5.0997 -5.0278 0.1375 H 0 0 0 0 0 0 -2.6104 -4.8558 0.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 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 12 36 1 0 0 0 12 37 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 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 M END > ZINC03980039 > 54.3647 > 8.40331e-05 > 1 > ZINC03980039-2330 $$$$ ZINC03980039 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.3611 -0.9233 -0.9528 C 0 0 0 0 0 0 5.7425 0.3664 -1.5191 C 0 0 0 0 0 0 6.2311 0.6018 -2.9567 C 0 0 0 0 0 0 4.2011 0.3594 -1.4624 C 0 0 0 0 0 0 3.6242 0.3966 -0.0376 C 0 0 0 0 0 0 2.1670 0.4389 -0.0554 N 0 0 0 0 0 0 1.4789 1.7224 -0.1103 C 0 0 0 0 0 0 0.0286 1.2851 -0.0771 C 0 0 0 0 0 0 -0.9428 2.0425 -0.1031 O 0 0 0 0 0 0 -0.0099 -0.1755 -0.0055 C 0 0 0 0 0 0 1.2700 -0.6129 0.0086 C 0 0 0 0 0 0 1.6477 -1.9433 0.0661 N 0 0 0 0 0 0 -1.2470 -0.9766 0.0218 C 0 0 0 0 0 0 -2.5243 -0.4997 0.0364 N 0 0 0 0 0 0 -2.7350 0.4948 0.0250 H 0 0 0 0 0 0 -3.4196 -1.5666 0.0588 C 0 0 0 0 0 0 -4.8105 -1.6035 0.0794 C 0 0 0 0 0 0 -5.4082 -2.8828 0.0982 C 0 0 0 0 0 0 -4.6296 -4.0599 0.0958 C 0 0 0 0 0 0 -3.2184 -4.0103 0.0746 C 0 0 0 0 0 0 -2.6405 -2.7445 0.0566 C 0 0 0 0 0 0 6.1282 -1.0594 0.1028 H 0 0 0 0 0 0 6.0122 -1.8048 -1.4918 H 0 0 0 0 0 0 7.4489 -0.9011 -1.0337 H 0 0 0 0 0 0 6.1017 1.2033 -0.9174 H 0 0 0 0 0 0 5.8508 1.5422 -3.3574 H 0 0 0 0 0 0 7.3200 0.6510 -3.0006 H 0 0 0 0 0 0 5.9102 -0.1977 -3.6255 H 0 0 0 0 0 0 3.8188 -0.5122 -1.9950 H 0 0 0 0 0 0 3.8279 1.2285 -2.0060 H 0 0 0 0 0 0 4.0050 1.2705 0.4940 H 0 0 0 0 0 0 3.9511 -0.4711 0.5352 H 0 0 0 0 0 0 1.7028 2.2624 -1.0308 H 0 0 0 0 0 0 1.7174 2.3476 0.7507 H 0 0 0 0 0 0 2.3432 -2.1709 -0.6387 H 0 0 0 0 0 0 2.1083 -2.1775 0.9405 H 0 0 0 0 0 0 -5.4209 -0.7103 0.0810 H 0 0 0 0 0 0 -6.4888 -2.9659 0.1145 H 0 0 0 0 0 0 -5.1295 -5.0214 0.1103 H 0 0 0 0 0 0 -2.6357 -4.9215 0.0724 H 0 0 0 0 0 0 -1.3101 -2.3351 0.0330 N 0 3 0 0 0 0 -0.4637 -2.8960 0.0189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 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 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 41 2 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03980039 > 67.627 > 4.11649e-05 > 1 > ZINC03980039-2331 $$$$ ZINC03980300 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.6598 0.8356 4.3859 C 0 0 0 0 0 0 0.4952 1.5952 3.7845 C 0 0 0 0 0 0 0.3610 2.9818 4.0133 C 0 0 0 0 0 0 -0.7185 3.6930 3.4524 C 0 0 0 0 0 0 -1.6630 3.0109 2.6606 C 0 0 0 0 0 0 -1.5341 1.6306 2.4315 C 0 0 0 0 0 0 -0.4541 0.9191 2.9891 C 0 0 0 0 0 0 -2.5501 0.9949 1.5937 C 0 0 0 0 0 0 -3.5640 1.6904 1.0167 C 0 0 0 0 0 0 -3.7057 3.1353 1.2997 C 0 0 0 0 0 0 -4.6046 3.8576 0.8739 O 0 0 0 0 0 0 -2.7590 3.6909 2.0823 N 0 0 0 0 0 0 -2.8564 4.6765 2.2640 H 0 0 0 0 0 0 -4.6520 1.0447 0.2107 C 0 0 0 0 0 0 -4.7455 -0.1224 -0.3109 N 0 0 0 0 0 0 -3.6963 -1.0349 -0.3860 C 0 0 0 0 0 0 -2.5669 -0.7851 -1.1953 C 0 0 0 0 0 0 -1.5145 -1.7187 -1.2578 C 0 0 0 0 0 0 -1.5834 -2.9268 -0.5205 C 0 0 0 0 0 0 -2.7256 -3.1785 0.2647 C 0 0 0 0 0 0 -3.7787 -2.2463 0.3272 C 0 0 0 0 0 0 -0.5999 -3.8912 -0.5174 O 0 0 0 0 0 0 0.5455 -3.6817 -1.3300 C 0 0 0 0 0 0 2.5119 0.8530 3.7060 H 0 0 0 0 0 0 1.9669 1.2789 5.3336 H 0 0 0 0 0 0 1.3919 -0.2046 4.5739 H 0 0 0 0 0 0 1.0863 3.5057 4.6192 H 0 0 0 0 0 0 -0.8113 4.7538 3.6339 H 0 0 0 0 0 0 -0.3550 -0.1415 2.8057 H 0 0 0 0 0 0 -2.4531 -0.0713 1.4889 H 0 0 0 0 0 0 -5.4924 1.7207 0.0316 H 0 0 0 0 0 0 -2.5021 0.1286 -1.7679 H 0 0 0 0 0 0 -0.6666 -1.4834 -1.8817 H 0 0 0 0 0 0 -2.7951 -4.1004 0.8228 H 0 0 0 0 0 0 -4.6483 -2.4599 0.9314 H 0 0 0 0 0 0 1.2182 -4.5334 -1.2298 H 0 0 0 0 0 0 0.2766 -3.5966 -2.3838 H 0 0 0 0 0 0 1.0944 -2.7904 -1.0229 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 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 29 1 0 0 0 8 9 2 0 0 0 8 30 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 2 0 0 0 14 31 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 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 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03980300 > 19.7324 > 6.79768e-05 > 1 > ZINC03980300-2332 $$$$ ZINC03980300 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.3805 0.7245 4.7789 C 0 0 0 0 0 0 0.3653 1.4818 3.9481 C 0 0 0 0 0 0 0.4993 2.8714 3.7604 C 0 0 0 0 0 0 -0.4449 3.5695 2.9837 C 0 0 0 0 0 0 -1.5302 2.9047 2.3830 C 0 0 0 0 0 0 -1.6530 1.5072 2.5784 C 0 0 0 0 0 0 -0.7134 0.7977 3.3542 C 0 0 0 0 0 0 -2.7359 0.8356 1.9822 C 0 0 0 0 0 0 -3.6606 1.5570 1.1956 C 0 0 0 0 0 0 -3.4501 2.9516 1.0678 C 0 0 0 0 0 0 -4.2872 3.7250 0.3182 O 0 0 0 0 0 0 -2.4187 3.5962 1.6431 N 0 0 0 0 0 0 -4.7632 3.2437 -0.3377 H 0 0 0 0 0 0 -4.8316 0.8767 0.5765 C 0 0 0 0 0 0 -4.9092 -0.2691 0.0203 N 0 0 0 0 0 0 -3.7882 -1.0704 -0.2088 C 0 0 0 0 0 0 -2.7045 -0.6330 -1.0034 C 0 0 0 0 0 0 -1.5872 -1.4652 -1.2085 C 0 0 0 0 0 0 -1.5419 -2.7592 -0.6338 C 0 0 0 0 0 0 -2.6374 -3.1981 0.1348 C 0 0 0 0 0 0 -3.7542 -2.3663 0.3411 C 0 0 0 0 0 0 -0.4895 -3.6362 -0.7769 O 0 0 0 0 0 0 0.6257 -3.2226 -1.5527 C 0 0 0 0 0 0 2.1798 0.3445 4.1421 H 0 0 0 0 0 0 1.8239 1.3695 5.5381 H 0 0 0 0 0 0 0.9155 -0.1203 5.2879 H 0 0 0 0 0 0 1.3241 3.4072 4.2087 H 0 0 0 0 0 0 -0.3468 4.6340 2.8378 H 0 0 0 0 0 0 -0.8172 -0.2691 3.4910 H 0 0 0 0 0 0 -2.8575 -0.2266 2.1319 H 0 0 0 0 0 0 -5.7513 1.4665 0.6176 H 0 0 0 0 0 0 -2.7210 0.3476 -1.4554 H 0 0 0 0 0 0 -0.7784 -1.0860 -1.8134 H 0 0 0 0 0 0 -2.6203 -4.1868 0.5689 H 0 0 0 0 0 0 -4.5853 -2.7249 0.9308 H 0 0 0 0 0 0 1.3677 -4.0207 -1.5698 H 0 0 0 0 0 0 0.3389 -3.0173 -2.5849 H 0 0 0 0 0 0 1.1022 -2.3388 -1.1263 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 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 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 31 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 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 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03980300 > -16.6409 > 0.00010881 > 1 > ZINC03980300-2333 $$$$ ZINC03980304 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0299 8.2961 -2.3383 C 0 0 0 0 0 0 1.8621 7.7267 -1.2024 C 0 0 0 0 0 0 1.5194 8.0651 0.1232 C 0 0 0 0 0 0 2.2648 7.5598 1.2021 C 0 0 0 0 0 0 3.3484 6.6982 0.9619 C 0 0 0 0 0 0 3.6918 6.3308 -0.3552 C 0 0 0 0 0 0 2.9663 6.8707 -1.4517 C 0 0 0 0 0 0 3.3608 6.5200 -2.8823 C 0 0 0 0 0 0 4.7605 5.4549 -0.5352 N 0 0 0 0 0 0 4.6422 4.1935 -0.7306 C 0 0 0 0 0 0 3.4476 3.2836 -0.7863 C 0 0 0 0 0 0 2.1766 3.6765 -0.5102 C 0 0 0 0 0 0 1.0384 2.7594 -0.5542 C 0 0 0 0 0 0 -0.2817 3.1727 -0.2882 C 0 0 0 0 0 0 -1.3326 2.2355 -0.3509 C 0 0 0 0 0 0 -1.0631 0.8908 -0.6792 C 0 0 0 0 0 0 0.2578 0.4783 -0.9466 C 0 0 0 0 0 0 1.3047 1.4194 -0.8829 C 0 0 0 0 0 0 2.6413 1.0439 -1.1449 N 0 0 0 0 0 0 2.8289 0.0814 -1.3739 H 0 0 0 0 0 0 3.7100 1.8652 -1.1180 C 0 0 0 0 0 0 4.8129 1.3853 -1.3722 O 0 0 0 0 0 0 1.6044 9.0374 -2.8942 H 0 0 0 0 0 0 0.7206 7.5068 -3.0237 H 0 0 0 0 0 0 0.1278 8.7821 -1.9661 H 0 0 0 0 0 0 0.6859 8.7236 0.3209 H 0 0 0 0 0 0 2.0058 7.8312 2.2148 H 0 0 0 0 0 0 3.9155 6.3090 1.7949 H 0 0 0 0 0 0 2.8091 5.6421 -3.2172 H 0 0 0 0 0 0 3.1622 7.3390 -3.5717 H 0 0 0 0 0 0 4.4262 6.3053 -2.9629 H 0 0 0 0 0 0 5.5769 3.6549 -0.9074 H 0 0 0 0 0 0 1.9275 4.6837 -0.2328 H 0 0 0 0 0 0 -0.4902 4.2029 -0.0372 H 0 0 0 0 0 0 -2.3465 2.5490 -0.1468 H 0 0 0 0 0 0 -1.8715 0.1753 -0.7261 H 0 0 0 0 0 0 0.4555 -0.5536 -1.1978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03980304 > 17.7135 > 0.000129655 > 1 > ZINC03980304-2334 $$$$ ZINC03980304 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0802 7.8040 -2.6399 C 0 0 0 0 0 0 1.8564 7.4757 -1.3759 C 0 0 0 0 0 0 1.4153 8.0208 -0.1527 C 0 0 0 0 0 0 2.1078 7.7461 1.0382 C 0 0 0 0 0 0 3.2324 6.9046 1.0148 C 0 0 0 0 0 0 3.6726 6.3244 -0.1925 C 0 0 0 0 0 0 3.0045 6.6419 -1.4090 C 0 0 0 0 0 0 3.5090 6.0995 -2.7422 C 0 0 0 0 0 0 4.7766 5.4684 -0.1249 N 0 0 0 0 0 0 4.6762 4.2104 -0.3153 C 0 0 0 0 0 0 3.4735 3.3759 -0.5935 C 0 0 0 0 0 0 2.2486 3.6094 0.0693 C 0 0 0 0 0 0 1.1378 2.7907 -0.2049 C 0 0 0 0 0 0 -0.0951 3.0202 0.4406 C 0 0 0 0 0 0 -1.1978 2.1921 0.1579 C 0 0 0 0 0 0 -1.0650 1.1394 -0.7666 C 0 0 0 0 0 0 0.1707 0.9196 -1.4062 C 0 0 0 0 0 0 1.2864 1.7361 -1.1390 C 0 0 0 0 0 0 2.4564 1.5052 -1.7652 N 0 0 0 0 0 0 5.2572 2.7239 -2.2565 H 0 0 0 0 0 0 3.5155 2.2936 -1.5063 C 0 0 0 0 0 0 4.6507 2.0046 -2.2056 O 0 0 0 0 0 0 1.6552 8.4788 -3.2744 H 0 0 0 0 0 0 0.8577 6.8975 -3.2034 H 0 0 0 0 0 0 0.1312 8.2886 -2.4093 H 0 0 0 0 0 0 0.5477 8.6641 -0.1224 H 0 0 0 0 0 0 1.7755 8.1780 1.9706 H 0 0 0 0 0 0 3.7560 6.6920 1.9356 H 0 0 0 0 0 0 2.9757 5.1854 -3.0026 H 0 0 0 0 0 0 3.3709 6.8206 -3.5465 H 0 0 0 0 0 0 4.5758 5.8817 -2.7103 H 0 0 0 0 0 0 5.6070 3.6375 -0.2919 H 0 0 0 0 0 0 2.1578 4.4076 0.7891 H 0 0 0 0 0 0 -0.2004 3.8297 1.1485 H 0 0 0 0 0 0 -2.1463 2.3640 0.6495 H 0 0 0 0 0 0 -1.9090 0.5009 -0.9864 H 0 0 0 0 0 0 0.2793 0.1143 -2.1163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 M END > ZINC03980304 > -13.961 > 0.000110082 > 1 > ZINC03980304-2335 $$$$ ZINC03987446 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.3545 -5.7257 0.4615 C 0 0 0 0 0 0 1.1205 -5.5959 0.2814 C 0 0 0 0 0 0 2.0099 -6.5607 -0.1156 C 0 0 0 0 0 0 3.3552 -6.0912 -0.1789 C 0 0 0 0 0 0 3.4829 -4.7663 0.1511 C 0 0 0 0 0 0 1.9314 -4.0857 0.5979 S 0 0 0 0 0 0 4.7189 -4.0075 0.2039 C 0 0 0 0 0 0 4.9137 -2.7805 -0.1407 N 0 0 0 0 0 0 3.9034 -2.0663 -0.6938 N 0 0 0 0 0 0 3.9934 -0.7907 -1.0941 C 0 0 0 0 0 0 5.0033 -0.0993 -0.9691 O 0 0 0 0 0 0 2.7228 -0.2128 -1.6482 C 0 0 0 0 0 0 1.8271 -1.0035 -2.4071 C 0 0 0 0 0 0 0.6423 -0.4410 -2.9208 C 0 0 0 0 0 0 0.3415 0.9143 -2.6911 C 0 0 0 0 0 0 1.2539 1.7231 -1.9647 C 0 0 0 0 0 0 2.4310 1.1533 -1.4441 C 0 0 0 0 0 0 1.0088 3.0597 -1.7487 O 0 0 0 0 0 0 0.0122 3.6179 -2.5971 C 0 0 0 0 0 0 -1.2080 2.6846 -2.6349 C 0 0 0 0 0 0 -0.8318 1.4301 -3.1925 O 0 0 0 0 0 0 -0.6282 -5.5983 1.5091 H 0 0 0 0 0 0 -0.8840 -4.9698 -0.1190 H 0 0 0 0 0 0 -0.7081 -6.7051 0.1384 H 0 0 0 0 0 0 1.7466 -7.5807 -0.3574 H 0 0 0 0 0 0 4.1729 -6.7353 -0.4695 H 0 0 0 0 0 0 5.5819 -4.5685 0.5644 H 0 0 0 0 0 0 3.0230 -2.5493 -0.7817 H 0 0 0 0 0 0 2.0416 -2.0426 -2.6107 H 0 0 0 0 0 0 -0.0428 -1.0489 -3.4932 H 0 0 0 0 0 0 3.1204 1.7730 -0.8878 H 0 0 0 0 0 0 -0.2698 4.5982 -2.2129 H 0 0 0 0 0 0 0.4186 3.7671 -3.5986 H 0 0 0 0 0 0 -1.6147 2.5379 -1.6332 H 0 0 0 0 0 0 -1.9999 3.1189 -3.2451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03987446 > 20.7906 > 8.78473e-05 > 1 > ZINC03987446-2336 $$$$ ZINC03987653 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.4244 -7.1133 0.4216 C 0 0 0 0 0 0 -0.3090 -6.3739 -0.7169 C 0 0 0 0 0 0 -1.7990 -6.7519 -0.6764 C 0 0 0 0 0 0 0.2620 -6.7436 -2.1019 C 0 0 0 0 0 0 -0.3087 -4.9572 -0.5096 O 0 0 0 0 0 0 0.8105 -4.1824 -0.4663 C 0 0 0 0 0 0 1.9618 -4.5873 -0.6022 O 0 0 0 0 0 0 0.4801 -2.8525 -0.2541 N 0 0 0 0 0 0 -0.7906 -2.3820 -0.1338 N 0 0 0 0 0 0 -0.9927 -1.1172 0.0057 C 0 0 0 0 0 0 0.0290 -0.0583 -0.0688 C 0 0 0 0 0 0 1.0793 0.1079 -1.0439 C 0 0 0 0 0 0 1.5207 -0.5894 -2.1959 C 0 0 0 0 0 0 2.6339 -0.1456 -2.9379 C 0 0 0 0 0 0 3.3304 1.0154 -2.5533 C 0 0 0 0 0 0 2.9080 1.7434 -1.4263 C 0 0 0 0 0 0 1.7970 1.2969 -0.6896 C 0 0 0 0 0 0 1.1648 1.8139 0.4270 N 0 0 0 0 0 0 1.4089 2.6535 0.9291 H 0 0 0 0 0 0 0.1009 1.0114 0.7784 C 0 0 0 0 0 0 -0.8435 1.4799 2.1342 Cl 0 0 0 0 0 0 0.0329 -6.8231 1.3969 H 0 0 0 0 0 0 0.3110 -8.1933 0.3270 H 0 0 0 0 0 0 1.4941 -6.9043 0.4221 H 0 0 0 0 0 0 -2.3598 -6.2318 -1.4538 H 0 0 0 0 0 0 -1.9447 -7.8223 -0.8236 H 0 0 0 0 0 0 -2.2479 -6.4858 0.2813 H 0 0 0 0 0 0 1.3268 -6.5235 -2.1768 H 0 0 0 0 0 0 0.1418 -7.8076 -2.3060 H 0 0 0 0 0 0 -0.2436 -6.1945 -2.8965 H 0 0 0 0 0 0 1.2403 -2.1900 -0.2102 H 0 0 0 0 0 0 -2.0127 -0.7925 0.2144 H 0 0 0 0 0 0 0.9959 -1.4775 -2.5193 H 0 0 0 0 0 0 2.9550 -0.7003 -3.8095 H 0 0 0 0 0 0 4.1838 1.3488 -3.1282 H 0 0 0 0 0 0 3.4361 2.6399 -1.1372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03987653 > -0.873231 > 7.7538e-05 > 1 > ZINC03987653-2337 $$$$ ZINC03990121 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.8252 -2.4656 3.2884 C 0 0 0 0 0 0 4.6509 -2.0766 2.2179 C 0 0 0 0 0 0 4.1191 -1.9737 0.9184 C 0 0 0 0 0 0 2.7560 -2.2549 0.6727 C 0 0 0 0 0 0 1.9355 -2.6489 1.7568 C 0 0 0 0 0 0 2.4675 -2.7524 3.0564 C 0 0 0 0 0 0 2.2164 -2.1164 -0.7553 C 0 0 2 0 0 0 3.0377 -2.4249 -1.4038 H 0 0 0 0 0 0 1.8456 -0.6763 -1.1681 C 0 0 1 0 0 0 0.7823 -0.0326 -0.2793 C 0 0 0 0 0 0 -0.6972 -0.9856 0.1068 S 0 0 0 0 0 0 -0.6666 -2.4371 -1.0037 C 0 0 0 0 0 0 0.9129 -3.3442 -1.1176 S 0 0 0 0 0 0 -1.6930 -3.4638 -0.4609 C 0 0 0 0 0 0 -3.1588 -2.9945 -0.5401 C 0 0 0 0 0 0 -3.5391 -2.6023 -1.9732 C 0 0 0 0 0 0 -2.5696 -1.5483 -2.5227 C 0 0 0 0 0 0 -1.1087 -2.0304 -2.4356 C 0 0 0 0 0 0 0.8712 1.1340 0.2054 N 0 0 0 0 0 0 3.0519 0.1604 -1.2881 C 0 0 0 0 0 0 4.0020 0.8149 -1.3903 N 0 0 0 0 0 0 4.2324 -2.5429 4.2862 H 0 0 0 0 0 0 5.6937 -1.8539 2.3938 H 0 0 0 0 0 0 4.7716 -1.6693 0.1118 H 0 0 0 0 0 0 0.8903 -2.8760 1.6126 H 0 0 0 0 0 0 1.8317 -3.0510 3.8774 H 0 0 0 0 0 0 -1.6060 -4.3949 -1.0234 H 0 0 0 0 0 0 -1.4489 -3.7196 0.5712 H 0 0 0 0 0 0 -3.3229 -2.1496 0.1298 H 0 0 0 0 0 0 -3.8184 -3.7885 -0.1882 H 0 0 0 0 0 0 -4.5609 -2.2205 -1.9977 H 0 0 0 0 0 0 -3.5256 -3.4859 -2.6132 H 0 0 0 0 0 0 -2.6915 -0.6138 -1.9733 H 0 0 0 0 0 0 -2.8222 -1.3230 -3.5594 H 0 0 0 0 0 0 -0.4648 -1.2562 -2.8454 H 0 0 0 0 0 0 -0.9944 -2.8883 -3.1002 H 0 0 0 0 0 0 1.7192 1.6413 -0.0159 H 0 0 0 0 0 0 1.4642 -0.6983 -2.1852 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 20 1 0 0 0 9 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 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 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 37 1 0 0 0 20 21 3 0 0 0 M END > ZINC03990121 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > 32.9453 > 0.00012132 > 1 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > ZINC03990121-2338 $$$$ ZINC03990121 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.7270 -2.5260 2.8730 C 0 0 0 0 0 0 5.0525 -2.8581 1.5443 C 0 0 0 0 0 0 4.1041 -2.6769 0.5189 C 0 0 0 0 0 0 2.8238 -2.1598 0.8161 C 0 0 0 0 0 0 2.5024 -1.8331 2.1522 C 0 0 0 0 0 0 3.4513 -2.0142 3.1765 C 0 0 0 0 0 0 1.8003 -1.9572 -0.2944 C 0 0 2 0 0 0 2.2773 -2.2843 -1.2187 H 0 0 0 0 0 0 1.4231 -0.4712 -0.5354 C 0 0 1 0 0 0 0.2201 0.0544 0.2401 C 0 0 0 0 0 0 -1.3865 -0.7020 -0.0596 S 0 0 0 0 0 0 -1.0236 -2.3394 -0.7789 C 0 0 0 0 0 0 0.4268 -3.1385 -0.0384 S 0 0 0 0 0 0 -2.2227 -3.2660 -0.4549 C 0 0 0 0 0 0 -3.5301 -2.8756 -1.1719 C 0 0 0 0 0 0 -3.3332 -2.8103 -2.6917 C 0 0 0 0 0 0 -2.1712 -1.8750 -3.0507 C 0 0 0 0 0 0 -0.8775 -2.2886 -2.3244 C 0 0 0 0 0 0 0.2823 1.0193 1.0524 N 0 0 0 0 0 0 2.5930 0.4292 -0.4962 C 0 0 0 0 0 0 3.5169 1.1299 -0.4864 N 0 0 0 0 0 0 5.4558 -2.6619 3.6588 H 0 0 0 0 0 0 6.0324 -3.2491 1.3114 H 0 0 0 0 0 0 4.3722 -2.9349 -0.4954 H 0 0 0 0 0 0 1.5270 -1.4403 2.4011 H 0 0 0 0 0 0 3.2006 -1.7576 4.1957 H 0 0 0 0 0 0 -1.9739 -4.2911 -0.7346 H 0 0 0 0 0 0 -2.3927 -3.2889 0.6226 H 0 0 0 0 0 0 -3.8902 -1.9138 -0.8048 H 0 0 0 0 0 0 -4.3105 -3.5989 -0.9326 H 0 0 0 0 0 0 -4.2512 -2.4708 -3.1739 H 0 0 0 0 0 0 -3.1346 -3.8106 -3.0799 H 0 0 0 0 0 0 -2.4330 -0.8468 -2.7979 H 0 0 0 0 0 0 -2.0099 -1.8898 -4.1293 H 0 0 0 0 0 0 -0.0760 -1.6304 -2.6426 H 0 0 0 0 0 0 -0.5900 -3.2790 -2.6814 H 0 0 0 0 0 0 -0.6090 1.2527 1.4693 H 0 0 0 0 0 0 1.1357 -0.3778 -1.5772 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 20 1 0 0 0 9 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 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 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 37 1 0 0 0 20 21 3 0 0 0 M END > ZINC03990121 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > 33.5611 > 0.000101701 > 1 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > 7_S_13_4_9_8 > 9_S_10_7_20_38 > ZINC03990121-2339 $$$$ ZINC03990124 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.5800 -2.8573 -5.0652 C 0 0 0 0 0 0 -7.2636 -3.1115 -3.7332 C 0 0 0 0 0 0 -6.8061 -2.6629 -2.6114 N 0 0 0 0 0 0 -5.6638 -1.9331 -2.5568 N 0 0 0 0 0 0 -5.1765 -1.3803 -1.4351 C 0 0 0 0 0 0 -5.7644 -1.4096 -0.3542 O 0 0 0 0 0 0 -3.8981 -0.6497 -1.5840 C 0 0 0 0 0 0 -3.4669 0.3557 -0.7697 C 0 0 0 0 0 0 -2.2089 0.7136 -1.3385 C 0 0 0 0 0 0 -1.8991 -0.0215 -2.4030 N 0 0 0 0 0 0 -2.9399 -0.8668 -2.5464 N 0 0 0 0 0 0 -2.9443 -1.5943 -3.2463 H 0 0 0 0 0 0 -1.2493 1.7710 -0.8765 C 0 0 0 0 0 0 0.0606 1.3877 -0.2309 C 0 0 0 0 0 0 -1.0290 2.0278 0.5961 C 0 0 0 0 0 0 -8.5185 -3.9111 -3.7078 C 0 0 0 0 0 0 -9.0397 -4.4920 -4.8914 C 0 0 0 0 0 0 -10.2280 -5.2494 -4.8636 C 0 0 0 0 0 0 -10.9168 -5.4401 -3.6535 C 0 0 0 0 0 0 -10.4164 -4.8725 -2.4695 C 0 0 0 0 0 0 -9.2285 -4.1153 -2.4964 C 0 0 0 0 0 0 -12.0571 -6.1676 -3.6298 F 0 0 0 0 0 0 -6.2869 -3.8000 -5.5279 H 0 0 0 0 0 0 -7.2607 -2.3465 -5.7469 H 0 0 0 0 0 0 -5.6831 -2.2446 -5.0078 H 0 0 0 0 0 0 -5.1946 -1.7808 -3.4324 H 0 0 0 0 0 0 -3.9744 0.7649 0.0917 H 0 0 0 0 0 0 -1.2473 2.6302 -1.5442 H 0 0 0 0 0 0 0.2504 0.3258 -0.0860 H 0 0 0 0 0 0 0.9327 1.9891 -0.4776 H 0 0 0 0 0 0 -1.5572 1.3933 1.3053 H 0 0 0 0 0 0 -0.8863 3.0600 0.9086 H 0 0 0 0 0 0 -8.5428 -4.3712 -5.8415 H 0 0 0 0 0 0 -10.6163 -5.6876 -5.7712 H 0 0 0 0 0 0 -10.9458 -5.0189 -1.5396 H 0 0 0 0 0 0 -8.8710 -3.6914 -1.5681 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 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 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 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03990124 > 18.9085 > 5.39929e-05 > 1 > ZINC03990124-2340 $$$$ ZINC03990124 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.4295 -3.0662 -4.9789 C 0 0 0 0 0 0 -7.2426 -3.1402 -3.6977 C 0 0 0 0 0 0 -6.8968 -2.5349 -2.6101 N 0 0 0 0 0 0 -5.7655 -1.7871 -2.5584 N 0 0 0 0 0 0 -5.3224 -1.1242 -1.4846 C 0 0 0 0 0 0 -5.8849 -1.1019 -0.3879 O 0 0 0 0 0 0 -4.0376 -0.3867 -1.7435 C 0 0 0 0 0 0 -3.4090 0.3784 -0.7177 C 0 0 0 0 0 0 -2.2892 0.8907 -1.3095 C 0 0 0 0 0 0 -2.2952 0.4330 -2.6079 N 0 0 0 0 0 0 -3.3571 -0.3500 -2.8889 N 0 0 0 0 0 0 -1.5853 0.6418 -3.2984 H 0 0 0 0 0 0 -1.2083 1.7733 -0.7814 C 0 0 0 0 0 0 0.0820 1.1888 -0.2628 C 0 0 0 0 0 0 -0.8976 1.8310 0.6948 C 0 0 0 0 0 0 -8.4953 -3.9435 -3.6847 C 0 0 0 0 0 0 -8.9338 -4.6335 -4.8430 C 0 0 0 0 0 0 -10.1206 -5.3935 -4.8274 C 0 0 0 0 0 0 -10.8907 -5.4779 -3.6547 C 0 0 0 0 0 0 -10.4731 -4.8013 -2.4962 C 0 0 0 0 0 0 -9.2867 -4.0414 -2.5111 C 0 0 0 0 0 0 -12.0296 -6.2081 -3.6425 F 0 0 0 0 0 0 -6.1121 -4.0633 -5.2845 H 0 0 0 0 0 0 -7.0290 -2.6416 -5.7843 H 0 0 0 0 0 0 -5.5273 -2.4610 -4.9123 H 0 0 0 0 0 0 -5.2016 -1.7168 -3.3933 H 0 0 0 0 0 0 -3.7475 0.5179 0.2987 H 0 0 0 0 0 0 -1.1549 2.7087 -1.3356 H 0 0 0 0 0 0 0.1701 0.1041 -0.2357 H 0 0 0 0 0 0 1.0023 1.7275 -0.4787 H 0 0 0 0 0 0 -1.4531 1.1715 1.3591 H 0 0 0 0 0 0 -0.6331 2.7994 1.1143 H 0 0 0 0 0 0 -8.3725 -4.5952 -5.7637 H 0 0 0 0 0 0 -10.4450 -5.9149 -5.7157 H 0 0 0 0 0 0 -11.0647 -4.8660 -1.5950 H 0 0 0 0 0 0 -8.9928 -3.5327 -1.6034 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 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03990124 > 30.4168 > 6.67969e-05 > 1 > ZINC03990124-2341 $$$$ ZINC03993180 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.4211 0.4631 -2.8275 C 0 0 0 0 0 0 5.7848 0.4550 -1.4324 C 0 0 0 0 0 0 4.2505 0.4848 -1.4844 C 0 0 0 0 0 0 3.6120 0.4737 -0.0888 C 0 0 0 0 0 0 2.1593 0.4909 -0.1717 N 0 0 0 0 0 0 1.4345 1.7494 -0.1712 C 0 0 0 0 0 0 -0.0034 1.2775 -0.1017 C 0 0 0 0 0 0 -0.9736 2.0408 -0.0796 O 0 0 0 0 0 0 -0.0139 -0.1925 -0.0617 C 0 0 0 0 0 0 1.2854 -0.5820 -0.1018 C 0 0 0 0 0 0 1.6961 -1.8991 -0.0782 N 0 0 0 0 0 0 -1.2320 -1.0318 -0.0061 C 0 0 0 0 0 0 -2.4705 -0.5077 0.0792 N 0 0 0 0 0 0 -2.6424 0.4888 0.1034 H 0 0 0 0 0 0 -3.3674 -1.5581 0.1108 C 0 0 0 0 0 0 -4.7677 -1.6508 0.1927 C 0 0 0 0 0 0 -5.3660 -2.9271 0.2013 C 0 0 0 0 0 0 -4.5644 -4.0867 0.1283 C 0 0 0 0 0 0 -3.1588 -3.9803 0.0459 C 0 0 0 0 0 0 -2.5374 -2.7145 0.0357 C 0 0 0 0 0 0 -1.1974 -2.3722 -0.0391 N 0 0 0 0 0 0 6.1081 -0.4040 -3.4101 H 0 0 0 0 0 0 6.1428 1.3585 -3.3843 H 0 0 0 0 0 0 7.5092 0.4406 -2.7595 H 0 0 0 0 0 0 6.1492 1.3133 -0.8663 H 0 0 0 0 0 0 6.1156 -0.4330 -0.8921 H 0 0 0 0 0 0 3.8879 -0.3739 -2.0514 H 0 0 0 0 0 0 3.9216 1.3716 -2.0274 H 0 0 0 0 0 0 3.9518 1.3361 0.4864 H 0 0 0 0 0 0 3.9329 -0.4078 0.4682 H 0 0 0 0 0 0 1.6134 2.3153 -1.0852 H 0 0 0 0 0 0 1.6833 2.3587 0.6976 H 0 0 0 0 0 0 0.9704 -2.6144 -0.1149 H 0 0 0 0 0 0 2.6114 -2.1893 -0.3858 H 0 0 0 0 0 0 -5.3764 -0.7612 0.2484 H 0 0 0 0 0 0 -6.4422 -3.0198 0.2641 H 0 0 0 0 0 0 -5.0296 -5.0629 0.1356 H 0 0 0 0 0 0 -2.5429 -4.8638 -0.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 21 2 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 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 M END > ZINC03993180 > 52.3993 > 6.68894e-05 > 1 > ZINC03993180-2342 $$$$ ZINC03993180 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.2964 0.4366 -2.9557 C 0 0 0 0 0 0 5.7343 0.4177 -1.5292 C 0 0 0 0 0 0 4.1998 0.4622 -1.5001 C 0 0 0 0 0 0 3.6370 0.4410 -0.0721 C 0 0 0 0 0 0 2.1797 0.4695 -0.0736 N 0 0 0 0 0 0 1.4803 1.7477 -0.1080 C 0 0 0 0 0 0 0.0341 1.2981 -0.0665 C 0 0 0 0 0 0 -0.9437 2.0477 -0.0753 O 0 0 0 0 0 0 0.0082 -0.1635 -0.0108 C 0 0 0 0 0 0 1.2918 -0.5904 -0.0136 C 0 0 0 0 0 0 1.6802 -1.9185 0.0258 N 0 0 0 0 0 0 -1.2222 -0.9748 0.0212 C 0 0 0 0 0 0 -2.5031 -0.5082 0.0495 N 0 0 0 0 0 0 -2.7218 0.4846 0.0472 H 0 0 0 0 0 0 -3.3896 -1.5824 0.0723 C 0 0 0 0 0 0 -4.7799 -1.6307 0.1042 C 0 0 0 0 0 0 -5.3672 -2.9148 0.1196 C 0 0 0 0 0 0 -4.5793 -4.0855 0.1031 C 0 0 0 0 0 0 -3.1688 -4.0245 0.0705 C 0 0 0 0 0 0 -2.6011 -2.7539 0.0559 C 0 0 0 0 0 0 5.9491 -0.4212 -3.5325 H 0 0 0 0 0 0 5.9991 1.3409 -3.4879 H 0 0 0 0 0 0 7.3867 0.4059 -2.9444 H 0 0 0 0 0 0 6.1376 1.2670 -0.9756 H 0 0 0 0 0 0 6.0884 -0.4782 -1.0173 H 0 0 0 0 0 0 3.8027 -0.3842 -2.0616 H 0 0 0 0 0 0 3.8565 1.3606 -2.0151 H 0 0 0 0 0 0 4.0144 1.2982 0.4886 H 0 0 0 0 0 0 3.9885 -0.4446 0.4589 H 0 0 0 0 0 0 1.6912 2.2997 -1.0245 H 0 0 0 0 0 0 1.7216 2.3654 0.7576 H 0 0 0 0 0 0 2.3576 -2.1380 -0.6988 H 0 0 0 0 0 0 2.1657 -2.1542 0.8863 H 0 0 0 0 0 0 -5.3974 -0.7424 0.1167 H 0 0 0 0 0 0 -6.4469 -3.0067 0.1443 H 0 0 0 0 0 0 -5.0714 -5.0511 0.1155 H 0 0 0 0 0 0 -2.5788 -4.9310 0.0576 H 0 0 0 0 0 0 -1.2743 -2.3337 0.0241 N 0 3 0 0 0 0 -0.4235 -2.8878 -0.0000 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 38 2 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03993180 > 65.7163 > 6.7448e-05 > 1 > ZINC03993180-2343 $$$$ ZINC03993213 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0940 5.8032 3.2894 C 0 0 0 0 0 0 -2.2795 5.7857 1.7595 C 0 0 0 0 0 0 -3.4423 6.7418 1.4159 C 0 0 0 0 0 0 -2.6881 4.3694 1.3086 C 0 0 0 0 0 0 -0.9581 6.1796 1.0772 C 0 0 0 0 0 0 0.1979 5.3938 1.2957 C 0 0 0 0 0 0 1.4291 5.7000 0.6813 C 0 0 0 0 0 0 1.5214 6.8484 -0.1445 C 0 0 0 0 0 0 0.3794 7.6426 -0.3687 C 0 0 0 0 0 0 -0.8488 7.3094 0.2309 C 0 0 0 0 0 0 0.4836 9.0352 -1.3869 Cl 0 0 0 0 0 0 2.7031 7.2085 -0.7312 O 0 0 0 0 0 0 2.5254 4.8732 0.9504 N 0 0 0 0 0 0 3.1240 4.2089 0.0356 C 0 0 0 0 0 0 2.7617 3.9904 -1.3976 C 0 0 0 0 0 0 1.4094 3.8760 -1.8033 C 0 0 0 0 0 0 1.0674 3.6655 -3.1524 C 0 0 0 0 0 0 2.0789 3.5518 -4.1213 C 0 0 0 0 0 0 3.4285 3.6389 -3.7359 C 0 0 0 0 0 0 3.7742 3.8490 -2.3844 C 0 0 0 0 0 0 5.1017 3.9112 -2.0596 O 0 0 0 0 0 0 -1.7842 6.7897 3.6365 H 0 0 0 0 0 0 -3.0198 5.5499 3.8069 H 0 0 0 0 0 0 -1.3387 5.0909 3.6216 H 0 0 0 0 0 0 -3.6500 6.7576 0.3453 H 0 0 0 0 0 0 -4.3643 6.4372 1.9125 H 0 0 0 0 0 0 -3.2335 7.7631 1.7370 H 0 0 0 0 0 0 -1.9494 3.6185 1.5887 H 0 0 0 0 0 0 -3.6349 4.0662 1.7568 H 0 0 0 0 0 0 -2.8078 4.3205 0.2257 H 0 0 0 0 0 0 0.1489 4.5294 1.9410 H 0 0 0 0 0 0 -1.6925 7.9488 0.0267 H 0 0 0 0 0 0 2.6022 8.0131 -1.2173 H 0 0 0 0 0 0 4.0496 3.7063 0.3278 H 0 0 0 0 0 0 0.6166 3.9419 -1.0740 H 0 0 0 0 0 0 0.0287 3.5882 -3.4403 H 0 0 0 0 0 0 1.8203 3.3898 -5.1577 H 0 0 0 0 0 0 4.1949 3.5381 -4.4901 H 0 0 0 0 0 0 5.6793 3.9110 -2.8067 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 13 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 32 1 0 0 0 12 33 1 0 0 0 13 14 2 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 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 39 1 0 0 0 M END > ZINC03993213 > 17.6344 > 0.0001035 > 1 > ZINC03993213-2344 $$$$ ZINC03995276 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.2638 9.1928 -2.3522 C 0 0 0 0 0 0 -2.1822 7.8022 -2.1555 C 0 0 0 0 0 0 -1.7950 7.2803 -0.9039 C 0 0 0 0 0 0 -1.4627 8.1727 0.1442 C 0 0 0 0 0 0 -1.5392 9.5726 -0.0421 C 0 0 0 0 0 0 -1.9472 10.0729 -1.3003 C 0 0 0 0 0 0 -1.1924 10.4979 1.0557 N 0 3 0 0 0 0 -0.7711 10.0258 2.1063 O 0 0 0 0 0 0 -1.3342 11.7016 0.8619 O 0 5 0 0 0 0 -1.7179 5.8666 -0.7812 N 0 0 0 0 0 0 -1.8072 5.1048 0.3236 C 0 0 0 0 0 0 -2.0005 5.5646 1.4472 O 0 0 0 0 0 0 -1.6805 3.5721 0.1472 C 0 0 0 0 0 0 -1.4541 3.1390 -1.3336 C 0 0 0 0 0 0 -1.3355 1.6028 -1.4303 C 0 0 0 0 0 0 -0.1401 1.1226 -0.5814 C 0 0 0 0 0 0 -0.3667 1.5244 0.8906 C 0 0 0 0 0 0 -0.4858 3.0602 0.9973 C 0 0 0 0 0 0 -1.6634 0.8706 1.4118 C 0 0 0 0 0 0 -2.8554 1.3536 0.5596 C 0 0 0 0 0 0 -2.6350 0.9512 -0.9133 C 0 0 0 0 0 0 -2.9754 2.8895 0.6664 C 0 0 0 0 0 0 -2.5700 9.5865 -3.3109 H 0 0 0 0 0 0 -2.4309 7.1414 -2.9736 H 0 0 0 0 0 0 -1.1386 7.7976 1.1041 H 0 0 0 0 0 0 -2.0125 11.1396 -1.4622 H 0 0 0 0 0 0 -1.6462 5.3466 -1.6402 H 0 0 0 0 0 0 -0.5459 3.5935 -1.7332 H 0 0 0 0 0 0 -2.2800 3.4730 -1.9637 H 0 0 0 0 0 0 -1.1773 1.3154 -2.4706 H 0 0 0 0 0 0 -0.0280 0.0405 -0.6640 H 0 0 0 0 0 0 0.7895 1.5556 -0.9533 H 0 0 0 0 0 0 0.4766 1.1846 1.4933 H 0 0 0 0 0 0 -0.6118 3.3456 2.0436 H 0 0 0 0 0 0 0.4423 3.5299 0.6685 H 0 0 0 0 0 0 -1.8204 1.1263 2.4608 H 0 0 0 0 0 0 -1.5833 -0.2165 1.3703 H 0 0 0 0 0 0 -3.7729 0.8930 0.9281 H 0 0 0 0 0 0 -3.4853 1.2617 -1.5220 H 0 0 0 0 0 0 -2.5751 -0.1344 -1.0025 H 0 0 0 0 0 0 -3.8406 3.2364 0.0997 H 0 0 0 0 0 0 -3.1651 3.1699 1.7044 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 10 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 8 2 0 0 0 7 9 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 18 1 0 0 0 13 22 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 21 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 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03995276 > 39.0927 > 0.000144943 > 1 > ZINC03995276-2345 $$$$ ZINC03995667 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.0670 1.5411 0.4650 C 0 0 0 0 0 0 -0.1950 0.9474 0.6363 C 0 0 0 0 0 0 -1.3600 1.7278 0.5113 C 0 0 0 0 0 0 -1.2842 3.1122 0.2177 C 0 0 0 0 0 0 -0.0136 3.6939 0.0437 C 0 0 0 0 0 0 1.1556 2.9129 0.1699 C 0 0 0 0 0 0 0.1264 5.1709 -0.2450 C 0 0 0 0 0 0 -1.1207 5.9206 -0.8212 C 0 0 0 0 0 0 -1.0501 7.3757 -0.2462 C 0 0 0 0 0 0 0.1679 8.1719 -0.7504 C 0 0 0 0 0 0 0.1621 8.2536 -2.2825 C 0 0 0 0 0 0 0.1507 6.8544 -2.9128 C 0 0 0 0 0 0 -1.0099 5.9899 -2.3753 C 0 0 0 0 0 0 -2.4579 5.2037 -0.4576 C 0 0 0 0 0 0 -2.5009 3.9318 0.0508 C 0 0 0 0 0 0 -3.7069 3.3334 0.4553 N 0 0 0 0 0 0 -4.8022 3.9960 0.3337 C 0 0 0 0 0 0 -4.8492 5.2653 -0.2021 N 0 0 0 0 0 0 -3.7573 5.9032 -0.6551 C 0 0 0 0 0 0 -3.9262 6.9815 -1.2202 O 0 0 0 0 0 0 -6.3853 3.2980 0.8483 S 0 0 0 0 0 0 1.9643 0.9469 0.5603 H 0 0 0 0 0 0 -0.2724 -0.1064 0.8607 H 0 0 0 0 0 0 -2.3174 1.2451 0.6381 H 0 0 0 0 0 0 2.1282 3.3663 0.0441 H 0 0 0 0 0 0 0.3864 5.5961 0.7252 H 0 0 0 0 0 0 1.0126 5.3223 -0.8572 H 0 0 0 0 0 0 -1.9146 7.9737 -0.5185 H 0 0 0 0 0 0 -1.0545 7.3537 0.8444 H 0 0 0 0 0 0 1.0987 7.7246 -0.4014 H 0 0 0 0 0 0 0.1432 9.1789 -0.3322 H 0 0 0 0 0 0 1.0302 8.8137 -2.6320 H 0 0 0 0 0 0 -0.7167 8.8090 -2.6141 H 0 0 0 0 0 0 1.1102 6.3668 -2.7458 H 0 0 0 0 0 0 0.0591 6.9461 -3.9956 H 0 0 0 0 0 0 -0.9293 4.9810 -2.7830 H 0 0 0 0 0 0 -1.9306 6.3988 -2.7921 H 0 0 0 0 0 0 -5.7343 5.7291 -0.3204 H 0 0 0 0 0 0 -5.8963 2.1306 1.2765 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 21 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 39 1 0 0 0 M END > ZINC03995667 > 8.10481 > 0.00010012 > 1 > ZINC03995667-2346 $$$$ ZINC03995667 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.2037 1.5106 0.1612 C 0 0 0 0 0 0 -0.0335 0.8763 0.3674 C 0 0 0 0 0 0 -1.2176 1.6380 0.3814 C 0 0 0 0 0 0 -1.1898 3.0416 0.1926 C 0 0 0 0 0 0 0.0590 3.6633 -0.0103 C 0 0 0 0 0 0 1.2493 2.9037 -0.0249 C 0 0 0 0 0 0 0.1406 5.1680 -0.1616 C 0 0 0 0 0 0 -1.1196 5.9009 -0.7345 C 0 0 0 0 0 0 -1.0471 7.3602 -0.1708 C 0 0 0 0 0 0 0.1288 8.1758 -0.7371 C 0 0 0 0 0 0 0.0751 8.2237 -2.2696 C 0 0 0 0 0 0 0.0827 6.8100 -2.8660 C 0 0 0 0 0 0 -1.0464 5.9331 -2.2894 C 0 0 0 0 0 0 -2.4366 5.1873 -0.3238 C 0 0 0 0 0 0 -2.4217 3.8545 0.1594 C 0 0 0 0 0 0 -3.5481 3.2321 0.5543 N 0 0 0 0 0 0 -4.6776 3.9006 0.4340 C 0 0 0 0 0 0 -4.8413 5.1085 -0.0672 N 0 0 0 0 0 0 -3.7338 5.7446 -0.4633 C 0 0 0 0 0 0 -3.9398 6.9449 -1.0683 O 0 0 0 0 0 0 -6.1747 3.0570 0.9764 S 0 0 0 0 0 0 2.1153 0.9305 0.1513 H 0 0 0 0 0 0 -0.0785 -0.1933 0.5129 H 0 0 0 0 0 0 -2.1621 1.1351 0.5329 H 0 0 0 0 0 0 2.2044 3.3873 -0.1705 H 0 0 0 0 0 0 0.3180 5.5099 0.8591 H 0 0 0 0 0 0 1.0487 5.4299 -0.7017 H 0 0 0 0 0 0 -1.9293 7.9516 -0.3862 H 0 0 0 0 0 0 -0.9921 7.3433 0.9192 H 0 0 0 0 0 0 1.0817 7.7597 -0.4090 H 0 0 0 0 0 0 0.0957 9.1907 -0.3383 H 0 0 0 0 0 0 0.9229 8.7927 -2.6541 H 0 0 0 0 0 0 -0.8208 8.7562 -2.5922 H 0 0 0 0 0 0 1.0534 6.3444 -2.6972 H 0 0 0 0 0 0 -0.0232 6.8708 -3.9500 H 0 0 0 0 0 0 -0.9457 4.9162 -2.6735 H 0 0 0 0 0 0 -1.9832 6.3035 -2.7042 H 0 0 0 0 0 0 -3.1319 7.2844 -1.4137 H 0 0 0 0 0 0 -6.9771 4.0695 0.6425 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 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03995667 > -64.5637 > 0.000114146 > 1 > ZINC03995667-2347 $$$$ ZINC03995667 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.2036 1.5359 0.2880 C 0 0 0 0 0 0 -0.0366 0.8826 0.3905 C 0 0 0 0 0 0 -1.2308 1.6241 0.3106 C 0 0 0 0 0 0 -1.2019 3.0313 0.1370 C 0 0 0 0 0 0 0.0465 3.6713 0.0156 C 0 0 0 0 0 0 1.2435 2.9284 0.0982 C 0 0 0 0 0 0 0.1242 5.1706 -0.1800 C 0 0 0 0 0 0 -1.1309 5.8806 -0.7908 C 0 0 0 0 0 0 -1.1107 7.3420 -0.2279 C 0 0 0 0 0 0 0.0929 8.1669 -0.7199 C 0 0 0 0 0 0 0.1139 8.2300 -2.2532 C 0 0 0 0 0 0 0.1473 6.8241 -2.8683 C 0 0 0 0 0 0 -1.0007 5.9370 -2.3420 C 0 0 0 0 0 0 -2.4440 5.1174 -0.4394 C 0 0 0 0 0 0 -2.4332 3.8347 0.0187 C 0 0 0 0 0 0 -3.5910 3.2055 0.4440 N 0 0 0 0 0 0 -4.7594 3.9275 0.4118 C 0 0 0 0 0 0 -4.9084 5.1223 -0.0515 N 0 0 0 0 0 0 -3.7825 5.7690 -0.5832 C 0 0 0 0 0 0 -3.9454 6.8292 -1.1835 O 0 0 0 0 0 0 -6.1781 3.0509 1.1007 S 0 0 0 0 0 0 2.1224 0.9703 0.3478 H 0 0 0 0 0 0 -0.0718 -0.1892 0.5227 H 0 0 0 0 0 0 -2.1623 1.0835 0.3666 H 0 0 0 0 0 0 2.1992 3.4258 0.0154 H 0 0 0 0 0 0 0.2994 5.5555 0.8253 H 0 0 0 0 0 0 1.0334 5.4063 -0.7289 H 0 0 0 0 0 0 -1.9843 7.9162 -0.5192 H 0 0 0 0 0 0 -1.1325 7.3291 0.8627 H 0 0 0 0 0 0 1.0294 7.7522 -0.3471 H 0 0 0 0 0 0 0.0313 9.1778 -0.3150 H 0 0 0 0 0 0 0.9750 8.8067 -2.5931 H 0 0 0 0 0 0 -0.7708 8.7612 -2.6078 H 0 0 0 0 0 0 1.1141 6.3601 -2.6775 H 0 0 0 0 0 0 0.0738 6.9016 -3.9537 H 0 0 0 0 0 0 -0.8882 4.9266 -2.7382 H 0 0 0 0 0 0 -1.9273 6.3164 -2.7736 H 0 0 0 0 0 0 -3.5208 2.2882 0.8542 H 0 0 0 0 0 0 -7.0675 4.0275 0.8952 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 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 39 1 0 0 0 M END > ZINC03995667 > 22.6245 > 0.000137983 > 1 > ZINC03995667-2348 $$$$ ZINC03997271 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.3403 7.1712 0.3394 C 0 0 0 0 0 0 1.5531 5.9013 0.2815 C 0 0 0 0 0 0 0.2263 5.6733 0.5167 C 0 0 0 0 0 0 -0.0026 4.2817 0.3246 C 0 0 0 0 0 0 1.1810 3.6764 0.0004 C 0 0 0 0 0 0 2.1421 4.6809 -0.0327 N 0 0 0 0 0 0 3.5070 4.4917 -0.3309 C 0 0 0 0 0 0 3.9807 4.7287 -1.6363 C 0 0 0 0 0 0 5.3446 4.5389 -1.9316 C 0 0 0 0 0 0 6.2318 4.1134 -0.9242 C 0 0 0 0 0 0 5.7575 3.8761 0.3821 C 0 0 0 0 0 0 4.3933 4.0656 0.6783 C 0 0 0 0 0 0 7.5484 3.9344 -1.2248 O 0 0 0 0 0 0 1.5264 2.2478 -0.2959 C 0 0 0 0 0 0 -1.2944 3.5836 0.4881 C 0 0 0 0 0 0 -2.4449 4.0242 0.1091 N 0 0 0 0 0 0 -2.5127 5.1769 -0.6005 N 0 0 0 0 0 0 -3.6524 5.7429 -1.0198 C 0 0 0 0 0 0 -4.7695 5.2815 -0.7970 O 0 0 0 0 0 0 -3.5109 7.0338 -1.8133 C 0 0 0 0 0 0 3.1593 7.0900 1.0547 H 0 0 0 0 0 0 2.7645 7.4120 -0.6356 H 0 0 0 0 0 0 1.7117 8.0072 0.6464 H 0 0 0 0 0 0 -0.4945 6.4228 0.8118 H 0 0 0 0 0 0 3.2983 5.0542 -2.4075 H 0 0 0 0 0 0 5.7109 4.7195 -2.9319 H 0 0 0 0 0 0 6.4276 3.5499 1.1635 H 0 0 0 0 0 0 4.0230 3.8868 1.6772 H 0 0 0 0 0 0 8.0762 3.6476 -0.4957 H 0 0 0 0 0 0 2.0860 2.1664 -1.2281 H 0 0 0 0 0 0 2.1365 1.8242 0.5019 H 0 0 0 0 0 0 0.6338 1.6310 -0.3974 H 0 0 0 0 0 0 -1.2647 2.6035 0.9648 H 0 0 0 0 0 0 -1.6189 5.5966 -0.8127 H 0 0 0 0 0 0 -2.9306 6.8627 -2.7196 H 0 0 0 0 0 0 -4.4929 7.4091 -2.1025 H 0 0 0 0 0 0 -3.0163 7.7979 -1.2140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03997271 > 0.185399 > 0.000119024 > 1 > ZINC03997271-2349 $$$$ ZINC03997278 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2892 8.4769 0.2049 C 0 0 0 0 0 0 4.5517 7.7018 0.0482 C 0 0 0 0 0 0 4.8943 6.3997 0.2846 C 0 0 0 0 0 0 6.2690 6.2961 -0.0775 C 0 0 0 0 0 0 6.6784 7.5359 -0.4821 C 0 0 0 0 0 0 5.6268 8.4009 -0.4181 O 0 0 0 0 0 0 7.9704 8.1080 -0.9624 C 0 0 0 0 0 0 7.1399 5.1049 -0.0007 C 0 0 0 0 0 0 6.7802 3.8784 -0.1722 N 0 0 0 0 0 0 5.5133 3.6030 -0.5701 N 0 0 0 0 0 0 4.9880 2.3805 -0.7116 C 0 0 0 0 0 0 5.6032 1.3329 -0.5159 O 0 0 0 0 0 0 3.5706 2.3613 -1.1280 C 0 0 0 0 0 0 2.7285 1.3019 -1.3802 C 0 0 0 0 0 0 1.4623 1.8597 -1.7464 C 0 0 0 0 0 0 0.1880 1.3764 -2.1215 C 0 0 0 0 0 0 -0.8642 2.2701 -2.4233 C 0 0 0 0 0 0 -0.6630 3.6655 -2.3560 C 0 0 0 0 0 0 0.5973 4.1733 -1.9844 C 0 0 0 0 0 0 1.6266 3.2658 -1.6891 C 0 0 0 0 0 0 2.9171 3.5622 -1.3084 O 0 0 0 0 0 0 3.4147 9.2731 0.9387 H 0 0 0 0 0 0 2.9962 8.9323 -0.7411 H 0 0 0 0 0 0 2.4742 7.8344 0.5384 H 0 0 0 0 0 0 4.2402 5.6362 0.6808 H 0 0 0 0 0 0 8.3780 7.5127 -1.7794 H 0 0 0 0 0 0 7.8368 9.1276 -1.3249 H 0 0 0 0 0 0 8.7053 8.1309 -0.1579 H 0 0 0 0 0 0 8.1929 5.2887 0.2155 H 0 0 0 0 0 0 4.9205 4.3964 -0.7688 H 0 0 0 0 0 0 2.9908 0.2570 -1.3102 H 0 0 0 0 0 0 0.0218 0.3111 -2.1771 H 0 0 0 0 0 0 -1.8326 1.8818 -2.7091 H 0 0 0 0 0 0 -1.4742 4.3416 -2.5900 H 0 0 0 0 0 0 0.7773 5.2354 -1.9271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03997278 > 10.7669 > 0.000253339 > 1 > ZINC03997278-2350 $$$$ ZINC03997291 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.2819 0.4252 0.4097 C 0 0 0 0 0 0 -4.7884 0.4131 0.3387 C 0 0 0 0 0 0 -3.9036 -0.6095 0.5365 C 0 0 0 0 0 0 -2.5964 -0.0771 0.3533 C 0 0 0 0 0 0 -2.6950 1.2582 0.0711 C 0 0 0 0 0 0 -4.0527 1.5590 0.0543 N 0 0 0 0 0 0 -4.6007 2.8321 -0.2030 C 0 0 0 0 0 0 -5.0928 3.1354 -1.4979 C 0 0 0 0 0 0 -5.6448 4.4073 -1.7746 C 0 0 0 0 0 0 -5.6842 5.3437 -0.7287 C 0 0 0 0 0 0 -5.2046 5.0473 0.5312 C 0 0 0 0 0 0 -4.6519 3.7928 0.8335 C 0 0 0 0 0 0 -5.3638 6.1231 1.3429 O 0 0 0 0 0 0 -5.9638 7.1165 0.5512 C 0 0 0 0 0 0 -6.1591 6.6142 -0.7463 O 0 0 0 0 0 0 -1.6542 2.3036 -0.1970 C 0 0 0 0 0 0 -1.3282 -0.8233 0.4867 C 0 0 0 0 0 0 -1.1095 -2.0227 0.0684 N 0 0 0 0 0 0 -2.0641 -2.6573 -0.6546 N 0 0 0 0 0 0 -1.9573 -3.9102 -1.1169 C 0 0 0 0 0 0 -0.9790 -4.6298 -0.9280 O 0 0 0 0 0 0 -3.1406 -4.4361 -1.9165 C 0 0 0 0 0 0 -6.7167 0.6766 -0.5578 H 0 0 0 0 0 0 -6.6669 -0.5506 0.7062 H 0 0 0 0 0 0 -6.6316 1.1563 1.1392 H 0 0 0 0 0 0 -4.1684 -1.6231 0.8029 H 0 0 0 0 0 0 -5.0433 2.3883 -2.2766 H 0 0 0 0 0 0 -6.0233 4.6545 -2.7552 H 0 0 0 0 0 0 -4.2800 3.5692 1.8222 H 0 0 0 0 0 0 -5.3164 7.9934 0.5108 H 0 0 0 0 0 0 -6.9249 7.3983 0.9833 H 0 0 0 0 0 0 -1.8834 2.8596 -1.1065 H 0 0 0 0 0 0 -1.5989 3.0143 0.6278 H 0 0 0 0 0 0 -0.6657 1.8633 -0.3252 H 0 0 0 0 0 0 -0.5034 -0.3040 0.9755 H 0 0 0 0 0 0 -2.8899 -2.1065 -0.8408 H 0 0 0 0 0 0 -3.3056 -3.8223 -2.8017 H 0 0 0 0 0 0 -2.9523 -5.4597 -2.2412 H 0 0 0 0 0 0 -4.0445 -4.4318 -1.3079 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 17 1 0 0 0 5 6 1 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 27 1 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 11 13 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 32 1 0 0 0 16 33 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 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03997291 > 16.7764 > 9.68522e-05 > 1 > ZINC03997291-2351 $$$$ ZINC03997329 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.1426 -0.4882 3.2530 C 0 0 0 0 0 0 -6.1809 0.6177 3.6631 C 0 0 0 0 0 0 -6.1744 1.0234 4.8230 O 0 0 0 0 0 0 -5.3770 1.0922 2.7018 N 0 0 0 0 0 0 -4.4594 2.0743 2.8888 N 0 0 0 0 0 0 -3.7375 2.4547 1.8921 C 0 0 0 0 0 0 -3.8556 1.9803 0.5248 C 0 0 0 0 0 0 -4.9585 1.8290 -0.2732 C 0 0 0 0 0 0 -4.5197 1.3257 -1.5288 C 0 0 0 0 0 0 -3.1625 1.1818 -1.4627 C 0 0 0 0 0 0 -2.7393 1.5748 -0.2036 N 0 0 0 0 0 0 -1.3908 1.5494 0.2190 C 0 0 0 0 0 0 -0.9934 0.7350 1.2972 C 0 0 0 0 0 0 0.3538 0.7125 1.7061 C 0 0 0 0 0 0 1.3289 1.4976 1.0441 C 0 0 0 0 0 0 0.9142 2.3055 -0.0425 C 0 0 0 0 0 0 -0.4324 2.3304 -0.4539 C 0 0 0 0 0 0 2.6279 1.4760 1.4401 N 0 0 0 0 0 0 3.1680 0.4544 2.3348 C 0 0 0 0 0 0 3.6034 2.4791 1.0184 C 0 0 0 0 0 0 -6.5937 -1.3557 2.8874 H 0 0 0 0 0 0 -7.7450 -0.8006 4.1064 H 0 0 0 0 0 0 -7.8157 -0.1383 2.4706 H 0 0 0 0 0 0 -5.4209 0.7167 1.7657 H 0 0 0 0 0 0 -2.9710 3.2108 2.0667 H 0 0 0 0 0 0 -5.9730 2.0719 0.0107 H 0 0 0 0 0 0 -5.1312 1.0982 -2.3907 H 0 0 0 0 0 0 -2.4522 0.8288 -2.1977 H 0 0 0 0 0 0 -1.7206 0.1283 1.8170 H 0 0 0 0 0 0 0.6186 0.0878 2.5451 H 0 0 0 0 0 0 1.6223 2.9123 -0.5852 H 0 0 0 0 0 0 -0.7284 2.9530 -1.2853 H 0 0 0 0 0 0 2.8077 -0.5366 2.0555 H 0 0 0 0 0 0 4.2576 0.4160 2.3031 H 0 0 0 0 0 0 2.8688 0.6525 3.3649 H 0 0 0 0 0 0 3.1735 3.4808 1.0612 H 0 0 0 0 0 0 4.4870 2.4861 1.6579 H 0 0 0 0 0 0 3.9305 2.2873 -0.0043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 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 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 18 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 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03997329 > 7.27158 > 9.23341e-05 > 1 > ZINC03997329-2352 $$$$ ZINC03997420 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.6134 5.7175 0.8374 C 0 0 0 0 0 0 -2.7543 6.8494 0.3119 C 0 0 0 0 0 0 -3.3486 7.9687 -0.3026 C 0 0 0 0 0 0 -2.5432 9.0183 -0.7820 C 0 0 0 0 0 0 -1.1414 8.9571 -0.6615 C 0 0 0 0 0 0 -0.5325 7.8327 -0.0478 C 0 0 0 0 0 0 -1.3529 6.7912 0.4464 C 0 0 0 0 0 0 0.9360 7.7530 0.1066 C 0 0 0 0 0 0 1.6805 6.7597 -0.2431 N 0 0 0 0 0 0 1.1226 5.7021 -0.8880 N 0 0 0 0 0 0 1.7665 4.5847 -1.2477 C 0 0 0 0 0 0 2.9696 4.3924 -1.0741 O 0 0 0 0 0 0 0.9098 3.5650 -1.8831 C 0 0 0 0 0 0 1.2142 2.3339 -2.3942 C 0 0 0 0 0 0 -0.0050 1.7810 -2.8770 C 0 0 0 0 0 0 -0.9726 2.7131 -2.6265 C 0 0 0 0 0 0 -0.4298 3.8049 -2.0208 O 0 0 0 0 0 0 -2.4403 2.7681 -2.8755 C 0 0 0 0 0 0 -0.4084 9.9955 -1.1671 O 0 0 0 0 0 0 -3.1447 4.7529 0.6388 H 0 0 0 0 0 0 -3.7511 5.8175 1.9144 H 0 0 0 0 0 0 -4.5964 5.7162 0.3655 H 0 0 0 0 0 0 -4.4223 8.0324 -0.4069 H 0 0 0 0 0 0 -3.0035 9.8753 -1.2523 H 0 0 0 0 0 0 -0.9027 5.9418 0.9417 H 0 0 0 0 0 0 1.4282 8.6201 0.5483 H 0 0 0 0 0 0 0.1341 5.7602 -1.0885 H 0 0 0 0 0 0 2.2020 1.8958 -2.4115 H 0 0 0 0 0 0 -0.1530 0.8202 -3.3489 H 0 0 0 0 0 0 -2.9812 2.9816 -1.9535 H 0 0 0 0 0 0 -2.6795 3.5489 -3.5975 H 0 0 0 0 0 0 -2.8050 1.8196 -3.2697 H 0 0 0 0 0 0 0.5226 9.8341 -1.2026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03997420 > 24.4721 > 0.000222061 > 1 > ZINC03997420-2353 $$$$ ZINC03998675 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8203 4.7403 1.3248 C 0 0 0 0 0 0 -3.8227 5.6642 0.6004 C 0 0 0 0 0 0 -3.9335 7.0854 1.1791 C 0 0 0 0 0 0 -2.3750 5.1139 0.6748 C 0 0 2 0 0 0 -2.1028 5.0512 1.7301 H 0 0 0 0 0 0 -1.3001 5.9841 -0.0177 C 0 0 2 0 0 0 -1.1826 6.9033 0.5578 H 0 0 0 0 0 0 -1.6182 6.4229 -1.4704 C 0 0 0 0 0 0 -0.2756 6.4035 -2.1478 C 0 0 0 0 0 0 0.6527 5.8070 -1.4024 C 0 0 0 0 0 0 0.1086 5.3218 -0.0811 C 0 0 2 0 0 0 0.7299 5.7004 0.7312 H 0 0 0 0 0 0 0.0856 3.7963 0.0052 C 0 0 0 0 0 0 1.2975 3.0782 -0.0374 C 0 0 0 0 0 0 1.3038 1.6657 -0.0060 C 0 0 0 0 0 0 0.0724 0.9751 0.0704 C 0 0 0 0 0 0 -1.1567 1.6768 0.1214 C 0 0 0 0 0 0 -1.1358 3.0887 0.0920 C 0 0 0 0 0 0 -2.2960 3.7583 0.1668 N 0 0 0 0 0 0 -2.3914 1.0622 0.2106 O 0 0 0 0 0 0 -2.4415 -0.3565 0.2113 C 0 0 0 0 0 0 2.5785 0.9213 -0.0564 N 0 3 0 0 0 0 2.5363 -0.3046 -0.0216 O 0 0 0 0 0 0 3.6218 1.5628 -0.1302 O 0 5 0 0 0 0 -4.5455 4.6038 2.3711 H 0 0 0 0 0 0 -5.8298 5.1508 1.2968 H 0 0 0 0 0 0 -4.8683 3.7542 0.8629 H 0 0 0 0 0 0 -4.1260 5.7095 -0.4465 H 0 0 0 0 0 0 -3.3388 7.8012 0.6127 H 0 0 0 0 0 0 -4.9637 7.4412 1.1523 H 0 0 0 0 0 0 -3.5983 7.1181 2.2162 H 0 0 0 0 0 0 -2.0759 7.4112 -1.5118 H 0 0 0 0 0 0 -2.2732 5.7116 -1.9750 H 0 0 0 0 0 0 -0.1217 6.8029 -3.1398 H 0 0 0 0 0 0 1.6821 5.6566 -1.6932 H 0 0 0 0 0 0 2.2311 3.6174 -0.1047 H 0 0 0 0 0 0 0.0938 -0.1029 0.0932 H 0 0 0 0 0 0 -3.1129 3.1744 0.2836 H 0 0 0 0 0 0 -3.4811 -0.6789 0.2678 H 0 0 0 0 0 0 -2.0178 -0.7715 -0.7043 H 0 0 0 0 0 0 -1.9204 -0.7736 1.0740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 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 36 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03998675 > 4_R_19_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > 20.2425 > 5.9282e-05 > 1 > 4_R_19_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > 4_R_19_6_2_5 > 6_R_4_11_8_7 > 11_S_13_6_10_12 > ZINC03998675-2354 $$$$ ZINC03998897 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.7306 8.2207 1.0653 C 0 0 0 0 0 0 -1.6740 7.4352 0.3529 O 0 0 0 0 0 0 -1.4865 6.0672 0.3147 C 0 0 0 0 0 0 -0.4311 5.3923 0.9762 C 0 0 0 0 0 0 -0.3135 3.9918 0.8910 C 0 0 0 0 0 0 -1.2402 3.2399 0.1355 C 0 0 0 0 0 0 -2.3057 3.9056 -0.5037 C 0 0 0 0 0 0 -2.4207 5.3077 -0.4235 C 0 0 0 0 0 0 -3.4233 5.9402 -1.0493 N 0 0 0 0 0 0 -1.1453 1.8497 0.0373 N 0 0 0 0 0 0 -0.1430 1.2730 -0.5032 C 0 0 0 0 0 0 1.0150 1.8549 -1.2346 C 0 0 0 0 0 0 0.8922 2.9778 -2.0868 C 0 0 0 0 0 0 2.0115 3.4943 -2.7686 C 0 0 0 0 0 0 3.2733 2.8845 -2.6149 C 0 0 0 0 0 0 3.4029 1.7567 -1.7836 C 0 0 0 0 0 0 2.2813 1.2435 -1.1027 C 0 0 0 0 0 0 4.7083 3.4965 -3.4470 S 0 0 0 0 0 0 4.2360 4.9633 -4.4040 C 0 0 0 0 0 0 -0.7175 7.9635 2.1253 H 0 0 0 0 0 0 0.2732 8.1101 0.6528 H 0 0 0 0 0 0 -1.0051 9.2724 0.9854 H 0 0 0 0 0 0 0.3021 5.9254 1.5599 H 0 0 0 0 0 0 0.4962 3.4962 1.4065 H 0 0 0 0 0 0 -3.0247 3.3323 -1.0698 H 0 0 0 0 0 0 -4.2880 5.4439 -1.1985 H 0 0 0 0 0 0 -3.5272 6.9132 -0.7928 H 0 0 0 0 0 0 -0.1050 0.1831 -0.4278 H 0 0 0 0 0 0 -0.0680 3.4521 -2.2291 H 0 0 0 0 0 0 1.8790 4.3549 -3.4048 H 0 0 0 0 0 0 4.3677 1.2843 -1.6680 H 0 0 0 0 0 0 2.4029 0.3776 -0.4677 H 0 0 0 0 0 0 5.1075 5.3676 -4.9189 H 0 0 0 0 0 0 3.4854 4.7091 -5.1526 H 0 0 0 0 0 0 3.8368 5.7379 -3.7489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03998897 > 17.4133 > 9.65086e-05 > 1 > ZINC03998897-2355 $$$$ ZINC04000726 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.9678 6.6782 -2.3154 C 0 0 0 0 0 0 -0.6566 5.4013 -1.5626 C 0 0 0 0 0 0 0.3644 5.3798 -0.5952 C 0 0 0 0 0 0 0.6436 4.1921 0.1054 C 0 0 0 0 0 0 -0.0855 3.0059 -0.1508 C 0 0 0 0 0 0 -1.1255 3.0347 -1.1221 C 0 0 0 0 0 0 -1.3987 4.2324 -1.8184 C 0 0 0 0 0 0 -1.9604 1.8055 -1.4523 C 0 0 0 0 0 0 0.2484 1.7618 0.6310 C 0 0 0 0 0 0 -0.6253 1.0418 1.1136 O 0 0 0 0 0 0 1.5613 1.5046 0.7176 N 0 0 0 0 0 0 2.1037 0.4361 1.3580 N 0 0 0 0 0 0 3.3854 0.3169 1.4344 C 0 0 0 0 0 0 4.3762 1.3193 1.0004 C 0 0 0 0 0 0 4.2691 2.6832 1.3927 C 0 0 0 0 0 0 5.2256 3.6366 0.9748 C 0 0 0 0 0 0 6.2854 3.1887 0.1717 C 0 0 0 0 0 0 6.4040 1.8656 -0.1988 C 0 0 0 0 0 0 5.4680 0.8994 0.2028 C 0 0 0 0 0 0 7.5135 1.7056 -0.9631 O 0 0 0 0 0 0 8.0976 2.9794 -1.0648 C 0 0 0 0 0 0 7.3164 3.9009 -0.3475 O 0 0 0 0 0 0 -1.2890 6.4590 -3.3340 H 0 0 0 0 0 0 -1.7665 7.2246 -1.8131 H 0 0 0 0 0 0 -0.0912 7.3241 -2.3712 H 0 0 0 0 0 0 0.9305 6.2748 -0.3801 H 0 0 0 0 0 0 1.4171 4.2050 0.8592 H 0 0 0 0 0 0 -2.1883 4.2568 -2.5560 H 0 0 0 0 0 0 -2.6135 1.5559 -0.6152 H 0 0 0 0 0 0 -2.5886 1.9697 -2.3277 H 0 0 0 0 0 0 -1.3237 0.9450 -1.6600 H 0 0 0 0 0 0 2.2074 2.1257 0.2556 H 0 0 0 0 0 0 3.7789 -0.6114 1.8503 H 0 0 0 0 0 0 3.4562 2.9997 2.0313 H 0 0 0 0 0 0 5.1530 4.6737 1.2678 H 0 0 0 0 0 0 5.5822 -0.1308 -0.1021 H 0 0 0 0 0 0 9.1065 2.9540 -0.6509 H 0 0 0 0 0 0 8.1461 3.2777 -2.1129 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 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 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 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04000726 > 39.4373 > 9.82534e-05 > 1 > ZINC04000726-2356 $$$$ ZINC04001281 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6017 -0.9500 7.6237 C 0 0 0 0 0 0 -1.1735 -1.2871 6.2072 C 0 0 0 0 0 0 0.2007 -1.3398 5.8939 C 0 0 0 0 0 0 0.6228 -1.6388 4.5856 C 0 0 0 0 0 0 -0.3267 -1.8736 3.5727 C 0 0 0 0 0 0 -1.7012 -1.8522 3.8896 C 0 0 0 0 0 0 -2.1310 -1.5495 5.1985 C 0 0 0 0 0 0 -3.6177 -1.5044 5.5014 C 0 0 0 0 0 0 0.0975 -2.1818 2.2834 N 0 0 0 0 0 0 0.1014 -1.3609 1.2934 C 0 0 0 0 0 0 0.4962 -1.9012 -0.0330 C 0 0 0 0 0 0 0.9058 -3.2466 -0.2134 C 0 0 0 0 0 0 1.2763 -3.7233 -1.4856 C 0 0 0 0 0 0 1.2418 -2.8604 -2.5953 C 0 0 0 0 0 0 0.8360 -1.5239 -2.4283 C 0 0 0 0 0 0 0.4642 -1.0428 -1.1570 C 0 0 0 0 0 0 0.0720 0.2700 -1.0597 O 0 0 0 0 0 0 -0.2562 0.8123 0.1593 C 0 0 0 0 0 0 -0.2529 0.0992 1.3174 C 0 0 0 0 0 0 -0.6006 0.8127 2.5180 N 0 3 0 0 0 0 -1.7770 1.1223 2.6849 O 0 0 0 0 0 0 0.3075 1.2028 3.2443 O 0 5 0 0 0 0 -0.5860 2.1166 0.1025 O 0 0 0 0 0 0 -2.1754 -1.7705 8.0548 H 0 0 0 0 0 0 -0.7407 -0.7687 8.2675 H 0 0 0 0 0 0 -2.2186 -0.0513 7.6310 H 0 0 0 0 0 0 0.9425 -1.1466 6.6547 H 0 0 0 0 0 0 1.6786 -1.6746 4.3609 H 0 0 0 0 0 0 -2.4307 -2.0588 3.1202 H 0 0 0 0 0 0 -3.8717 -2.2238 6.2799 H 0 0 0 0 0 0 -3.9059 -0.5087 5.8388 H 0 0 0 0 0 0 -4.2119 -1.7423 4.6189 H 0 0 0 0 0 0 0.9406 -3.9269 0.6264 H 0 0 0 0 0 0 1.5869 -4.7514 -1.6079 H 0 0 0 0 0 0 1.5254 -3.2225 -3.5733 H 0 0 0 0 0 0 0.8076 -0.8602 -3.2806 H 0 0 0 0 0 0 -0.8563 2.3993 0.9671 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 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 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 19 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04001281 > 53.9862 > 0.000102883 > 1 > ZINC04001281-2357 $$$$ ZINC04001309 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.2823 -3.2488 0.2125 C 0 0 0 0 0 0 -6.0776 -2.3323 0.2635 C 0 0 0 0 0 0 -5.6231 -1.6936 -0.9069 C 0 0 0 0 0 0 -4.5034 -0.8429 -0.8562 C 0 0 0 0 0 0 -3.8381 -0.6081 0.3676 C 0 0 0 0 0 0 -4.2797 -1.2680 1.5388 C 0 0 0 0 0 0 -5.4028 -2.1196 1.4823 C 0 0 0 0 0 0 -3.5583 -1.0652 2.8596 C 0 0 0 0 0 0 -2.7256 0.2294 0.4120 N 0 0 0 0 0 0 -2.7395 1.5040 0.2536 C 0 0 0 0 0 0 -3.9310 2.4141 0.1386 C 0 0 0 0 0 0 -5.2667 2.0596 0.4692 C 0 0 0 0 0 0 -6.3236 2.9816 0.3486 C 0 0 0 0 0 0 -6.0676 4.2917 -0.0856 C 0 0 0 0 0 0 -4.7493 4.6761 -0.3798 C 0 0 0 0 0 0 -3.6895 3.7554 -0.2594 C 0 0 0 0 0 0 -2.4280 4.2274 -0.5307 O 0 0 0 0 0 0 -1.3242 3.4643 -0.2453 C 0 0 0 0 0 0 -1.4105 2.1687 0.1529 C 0 0 0 0 0 0 -0.1901 1.4242 0.3790 N 0 3 0 0 0 0 -0.0041 0.9132 1.4793 O 0 0 0 0 0 0 0.6597 1.4138 -0.5090 O 0 5 0 0 0 0 -0.1540 4.1025 -0.4304 O 0 0 0 0 0 0 -8.1884 -2.6933 0.4551 H 0 0 0 0 0 0 -7.4009 -3.6843 -0.7801 H 0 0 0 0 0 0 -7.1779 -4.0663 0.9265 H 0 0 0 0 0 0 -6.1259 -1.8565 -1.8490 H 0 0 0 0 0 0 -4.1593 -0.3675 -1.7629 H 0 0 0 0 0 0 -5.7457 -2.6178 2.3775 H 0 0 0 0 0 0 -3.6383 -0.0258 3.1777 H 0 0 0 0 0 0 -3.9723 -1.6965 3.6456 H 0 0 0 0 0 0 -2.5008 -1.3097 2.7524 H 0 0 0 0 0 0 -5.5243 1.0826 0.8413 H 0 0 0 0 0 0 -7.3314 2.6815 0.5991 H 0 0 0 0 0 0 -6.8757 5.0035 -0.1772 H 0 0 0 0 0 0 -4.5436 5.6895 -0.6937 H 0 0 0 0 0 0 0.5479 3.4673 -0.3452 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 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 19 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04001309 > 52.3851 > 0.000113525 > 1 > ZINC04001309-2358 $$$$ ZINC04001310 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.5150 0.0454 7.3162 C 0 0 0 0 0 0 -0.2596 -0.5944 5.9677 C 0 0 0 0 0 0 -1.3378 -0.9130 5.1195 C 0 0 0 0 0 0 -1.0966 -1.4965 3.8623 C 0 0 0 0 0 0 0.2234 -1.7495 3.4330 C 0 0 0 0 0 0 1.3071 -1.4555 4.2953 C 0 0 0 0 0 0 1.0590 -0.8698 5.5542 C 0 0 0 0 0 0 2.7375 -1.7508 3.8805 C 0 0 0 0 0 0 0.4361 -2.3386 2.1882 N 0 0 0 0 0 0 0.5280 -1.6982 1.0770 C 0 0 0 0 0 0 0.7153 -2.5050 -0.1561 C 0 0 0 0 0 0 0.8099 -3.9195 -0.1307 C 0 0 0 0 0 0 0.9894 -4.6518 -1.3200 C 0 0 0 0 0 0 1.0767 -3.9790 -2.5515 C 0 0 0 0 0 0 0.9838 -2.5758 -2.5888 C 0 0 0 0 0 0 0.8041 -1.8390 -1.4011 C 0 0 0 0 0 0 0.7188 -0.4718 -1.5035 O 0 0 0 0 0 0 0.5641 0.3046 -0.3805 C 0 0 0 0 0 0 0.4707 -0.2110 0.8743 C 0 0 0 0 0 0 0.3209 0.7323 1.9495 N 0 3 0 0 0 0 -0.8015 1.1721 2.1787 O 0 0 0 0 0 0 1.3368 1.1648 2.4840 O 0 5 0 0 0 0 0.5124 1.6256 -0.6360 O 0 0 0 0 0 0 -0.4741 1.1313 7.2286 H 0 0 0 0 0 0 -1.4966 -0.2322 7.7011 H 0 0 0 0 0 0 0.2333 -0.2700 8.0438 H 0 0 0 0 0 0 -2.3532 -0.7093 5.4261 H 0 0 0 0 0 0 -1.9329 -1.7393 3.2234 H 0 0 0 0 0 0 1.8849 -0.6273 6.2069 H 0 0 0 0 0 0 3.0385 -1.0887 3.0690 H 0 0 0 0 0 0 3.4304 -1.6081 4.7096 H 0 0 0 0 0 0 2.8299 -2.7823 3.5396 H 0 0 0 0 0 0 0.7454 -4.4569 0.8054 H 0 0 0 0 0 0 1.0597 -5.7299 -1.2852 H 0 0 0 0 0 0 1.2142 -4.5375 -3.4665 H 0 0 0 0 0 0 1.0500 -2.0576 -3.5348 H 0 0 0 0 0 0 0.3829 2.0894 0.1812 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 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 19 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04001310 > 50.5476 > 0.000103831 > 1 > ZINC04001310-2359 $$$$ ZINC04003655 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.9848 1.9910 -2.6093 C 0 0 0 0 0 0 -2.1589 2.3007 -1.1489 C 0 0 0 0 0 0 -1.3352 1.9683 -0.0330 C 0 0 0 0 0 0 -1.9693 2.5071 1.0544 C 0 0 0 0 0 0 -3.1236 3.1109 0.5810 N 0 0 0 0 0 0 -3.2273 2.9905 -0.7635 N 0 0 0 0 0 0 -4.1925 3.7841 1.2935 C 0 0 0 0 0 0 -1.5273 2.4958 2.4212 C 0 0 0 0 0 0 -1.4998 3.4797 3.3378 C 0 0 0 0 0 0 -1.8457 4.8064 3.1225 N 0 0 0 0 0 0 -2.1747 5.7374 4.0409 C 0 0 0 0 0 0 -2.3812 7.0615 3.5994 C 0 0 0 0 0 0 -2.7347 8.0730 4.5138 C 0 0 0 0 0 0 -2.8887 7.7668 5.8777 C 0 0 0 0 0 0 -2.6914 6.4488 6.3269 C 0 0 0 0 0 0 -2.3374 5.4360 5.4139 C 0 0 0 0 0 0 -3.2294 8.7381 6.7556 F 0 0 0 0 0 0 -0.0640 1.2216 -0.0733 N 0 3 0 0 0 0 0.4741 0.9120 0.9838 O 0 0 0 0 0 0 0.3977 0.9356 -1.1724 O 0 5 0 0 0 0 -1.9007 0.9168 -2.7735 H 0 0 0 0 0 0 -2.8281 2.3496 -3.2004 H 0 0 0 0 0 0 -1.0828 2.4595 -3.0027 H 0 0 0 0 0 0 -4.0269 4.8608 1.2768 H 0 0 0 0 0 0 -5.1504 3.5671 0.8195 H 0 0 0 0 0 0 -4.2343 3.4404 2.3272 H 0 0 0 0 0 0 -1.1922 1.5272 2.7652 H 0 0 0 0 0 0 -1.1518 3.2638 4.3377 H 0 0 0 0 0 0 -1.9004 5.1108 2.1600 H 0 0 0 0 0 0 -2.2661 7.3169 2.5564 H 0 0 0 0 0 0 -2.8883 9.0859 4.1729 H 0 0 0 0 0 0 -2.8153 6.2169 7.3741 H 0 0 0 0 0 0 -2.2055 4.4332 5.7889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04003655 > 12.5783 > 0.000124609 > 1 > ZINC04003655-2360 $$$$ ZINC04003811 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.1871 2.0413 -4.6652 C 0 0 0 0 0 0 4.7135 2.1150 -4.2575 C 0 0 0 0 0 0 4.6164 2.0099 -2.8486 O 0 0 0 0 0 0 3.4106 2.0997 -2.2681 C 0 0 0 0 0 0 2.3496 2.2422 -2.8788 O 0 0 0 0 0 0 3.5393 1.9764 -0.7263 C 0 0 1 0 0 0 4.4287 1.3792 -0.5231 H 0 0 0 0 0 0 3.7052 3.3335 0.0248 C 0 0 1 0 0 0 4.0840 3.0815 1.0164 H 0 0 0 0 0 0 4.6668 4.3649 -0.6304 C 0 0 0 0 0 0 3.7314 5.4004 -1.2017 C 0 0 0 0 0 0 2.4792 5.2393 -0.7736 C 0 0 0 0 0 0 2.3612 4.0941 0.2005 C 0 0 1 0 0 0 2.3443 4.5433 1.1944 H 0 0 0 0 0 0 1.1041 3.2370 0.0971 C 0 0 0 0 0 0 -0.1684 3.8398 0.1909 C 0 0 0 0 0 0 -1.3472 3.0597 0.1498 C 0 0 0 0 0 0 -1.2303 1.6561 0.0238 C 0 0 0 0 0 0 0.0357 1.0456 -0.0665 C 0 0 0 0 0 0 1.2031 1.8318 -0.0353 C 0 0 0 0 0 0 2.4062 1.2448 -0.1695 N 0 0 0 0 0 0 -2.6761 3.6992 0.2437 N 0 3 0 0 0 0 -2.7256 4.9208 0.3501 O 0 0 0 0 0 0 -3.6691 2.9789 0.2141 O 0 5 0 0 0 0 6.7593 2.8509 -4.2117 H 0 0 0 0 0 0 6.6331 1.0970 -4.3527 H 0 0 0 0 0 0 6.2940 2.1206 -5.7470 H 0 0 0 0 0 0 4.1492 1.3088 -4.7286 H 0 0 0 0 0 0 4.2784 3.0588 -4.5900 H 0 0 0 0 0 0 5.2963 4.8436 0.1205 H 0 0 0 0 0 0 5.3270 3.9441 -1.3870 H 0 0 0 0 0 0 4.0673 6.1772 -1.8734 H 0 0 0 0 0 0 1.6414 5.8667 -1.0407 H 0 0 0 0 0 0 -0.2414 4.9115 0.3031 H 0 0 0 0 0 0 -2.1175 1.0407 -0.0090 H 0 0 0 0 0 0 0.1005 -0.0271 -0.1734 H 0 0 0 0 0 0 2.3773 0.2716 -0.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 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 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 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 16 34 1 0 0 0 17 18 1 0 0 0 17 22 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 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04003811 > 6_R_21_4_8_7 > 8_S_6_13_10_9 > 13_R_15_8_12_14 > 24.9287 > 7.74162e-05 > 1 > 6_R_21_4_8_7 > 8_S_6_13_10_9 > 13_R_15_8_12_14 > 6_R_21_4_8_7 > 8_S_6_13_10_9 > 13_R_15_8_12_14 > ZINC04003811-2361 $$$$ ZINC04007242 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.2388 3.3382 0.0819 C 0 0 0 0 0 0 5.6849 2.8851 -1.1296 C 0 0 0 0 0 0 4.4483 2.2114 -1.1299 C 0 0 0 0 0 0 3.7526 1.9851 0.0789 C 0 0 0 0 0 0 4.3199 2.4414 1.2896 C 0 0 0 0 0 0 5.5563 3.1156 1.2921 C 0 0 0 0 0 0 2.4558 1.2767 0.0765 C 0 0 0 0 0 0 2.3962 -0.1406 0.2331 C 0 0 0 0 0 0 1.1197 -0.7628 0.2467 C 0 0 0 0 0 0 0.0057 1.3153 -0.0792 C 0 0 0 0 0 0 1.2440 2.0070 -0.0814 C 0 0 0 0 0 0 1.2675 3.4590 -0.2472 C 0 0 0 0 0 0 1.2686 4.6060 -0.3794 N 0 0 0 0 0 0 -1.1946 1.9110 -0.2305 N 0 0 0 0 0 0 0.9108 -2.2654 0.3268 C 0 0 0 0 0 0 0.9958 -2.9509 -1.0580 C 0 0 0 0 0 0 1.9012 -2.2609 -2.1082 C 0 0 0 0 0 0 3.4215 -2.3132 -1.8476 C 0 0 0 0 0 0 3.8980 -2.2661 -0.3822 C 0 0 0 0 0 0 3.6935 -0.9563 0.4220 C 0 0 0 0 0 0 7.1879 3.8569 0.0829 H 0 0 0 0 0 0 6.2119 3.0563 -2.0582 H 0 0 0 0 0 0 4.0388 1.8663 -2.0688 H 0 0 0 0 0 0 3.8102 2.2768 2.2284 H 0 0 0 0 0 0 5.9845 3.4643 2.2219 H 0 0 0 0 0 0 -2.0702 1.4082 -0.2231 H 0 0 0 0 0 0 -1.2803 2.9138 -0.3537 H 0 0 0 0 0 0 1.6149 -2.6940 1.0376 H 0 0 0 0 0 0 -0.0619 -2.4818 0.7712 H 0 0 0 0 0 0 1.2666 -4.0013 -0.9414 H 0 0 0 0 0 0 -0.0105 -2.9596 -1.4787 H 0 0 0 0 0 0 1.7192 -2.7330 -3.0754 H 0 0 0 0 0 0 1.5897 -1.2280 -2.2617 H 0 0 0 0 0 0 3.7921 -3.2491 -2.2700 H 0 0 0 0 0 0 3.9163 -1.5290 -2.4225 H 0 0 0 0 0 0 3.4841 -3.1196 0.1507 H 0 0 0 0 0 0 4.9685 -2.4798 -0.3752 H 0 0 0 0 0 0 3.7908 -1.1801 1.4851 H 0 0 0 0 0 0 4.5645 -0.3450 0.1939 H 0 0 0 0 0 0 0.0034 -0.0231 0.0791 N 0 3 0 0 0 0 -0.8783 -0.5402 0.0661 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 20 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 3 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 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04007242 > 56.9424 > 0.00010064 > 1 > ZINC04007242-2362 $$$$ ZINC04010331 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.3407 7.2031 1.7881 C 0 0 0 0 0 0 5.0712 6.4192 0.7481 C 0 0 0 0 0 0 4.6261 5.3805 -0.0324 C 0 0 0 0 0 0 5.7305 4.9873 -0.8674 C 0 0 0 0 0 0 5.9223 4.0032 -1.8659 C 0 0 0 0 0 0 7.1632 3.8590 -2.5208 C 0 0 0 0 0 0 8.2435 4.7000 -2.1905 C 0 0 0 0 0 0 8.0827 5.6891 -1.2024 C 0 0 0 0 0 0 6.8413 5.8236 -0.5560 C 0 0 0 0 0 0 6.3938 6.6792 0.4288 N 0 0 0 0 0 0 6.9411 7.4038 0.8666 H 0 0 0 0 0 0 3.2586 4.7690 -0.0120 C 0 0 0 0 0 0 3.1705 3.6050 0.9887 C 0 0 0 0 0 0 1.8492 3.0020 0.9616 N 0 0 0 0 0 0 1.5804 2.0176 0.1963 C 0 0 0 0 0 0 0.1724 1.4287 0.2430 C 0 0 0 0 0 0 0.0613 -0.0407 -0.2350 C 0 0 0 0 0 0 0.6156 -0.1573 -1.6725 C 0 0 0 0 0 0 1.9568 0.5470 -1.8985 C 0 0 0 0 0 0 2.5833 1.3706 -0.7689 C 0 0 0 0 0 0 2.5363 0.4355 -2.9767 O 0 0 0 0 0 0 0.7895 -1.0069 0.7307 C 0 0 0 0 0 0 -1.4274 -0.4418 -0.2561 C 0 0 0 0 0 0 3.7320 6.5474 2.4114 H 0 0 0 0 0 0 5.0277 7.7391 2.4430 H 0 0 0 0 0 0 3.6763 7.9323 1.3239 H 0 0 0 0 0 0 5.1016 3.3553 -2.1323 H 0 0 0 0 0 0 7.2849 3.1005 -3.2820 H 0 0 0 0 0 0 9.1923 4.5860 -2.6963 H 0 0 0 0 0 0 8.9066 6.3371 -0.9460 H 0 0 0 0 0 0 2.9984 4.4281 -1.0140 H 0 0 0 0 0 0 2.5132 5.5234 0.2420 H 0 0 0 0 0 0 3.3626 3.9827 1.9938 H 0 0 0 0 0 0 3.9663 2.8801 0.8060 H 0 0 0 0 0 0 -0.4696 2.0681 -0.3648 H 0 0 0 0 0 0 -0.2070 1.5131 1.2629 H 0 0 0 0 0 0 0.7164 -1.2039 -1.9607 H 0 0 0 0 0 0 -0.0888 0.2869 -2.3763 H 0 0 0 0 0 0 3.1892 2.1448 -1.2361 H 0 0 0 0 0 0 3.2626 0.7323 -0.2058 H 0 0 0 0 0 0 0.3868 -0.9310 1.7418 H 0 0 0 0 0 0 0.6722 -2.0444 0.4147 H 0 0 0 0 0 0 1.8597 -0.8163 0.8005 H 0 0 0 0 0 0 -2.0091 0.2024 -0.9170 H 0 0 0 0 0 0 -1.5607 -1.4673 -0.6035 H 0 0 0 0 0 0 -1.8739 -0.3734 0.7370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 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 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 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 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 38 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC04010331 > 17.7715 > 8.55163e-05 > 1 > ZINC04010331-2363 $$$$ ZINC04010331 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1078 7.7624 2.3309 C 0 0 0 0 0 0 4.1290 7.1575 1.4232 C 0 0 0 0 0 0 4.0251 6.0845 0.5707 C 0 0 0 0 0 0 5.3059 5.9436 -0.0745 C 0 0 0 0 0 0 5.8418 5.0598 -1.0421 C 0 0 0 0 0 0 7.1785 5.1772 -1.4756 C 0 0 0 0 0 0 8.0107 6.1851 -0.9523 C 0 0 0 0 0 0 7.5046 7.0808 0.0070 C 0 0 0 0 0 0 6.1719 6.9555 0.4328 C 0 0 0 0 0 0 5.4134 7.6671 1.3370 N 0 0 0 0 0 0 5.7379 8.4684 1.8604 H 0 0 0 0 0 0 2.8196 5.2243 0.3561 C 0 0 0 0 0 0 2.9904 3.8534 1.0255 C 0 0 0 0 0 0 1.5648 2.1990 -0.1749 C 0 0 0 0 0 0 0.3783 1.2620 -0.1304 C 0 0 0 0 0 0 0.8165 -0.2001 -0.4515 C 0 0 0 0 0 0 1.6221 -0.2652 -1.7811 C 0 0 0 0 0 0 2.7606 0.7580 -1.8310 C 0 0 0 0 0 0 2.4118 2.1926 -1.4303 C 0 0 0 0 0 0 3.8967 0.4494 -2.1725 O 0 0 0 0 0 0 1.6490 -0.7902 0.7134 C 0 0 0 0 0 0 -0.4456 -1.0702 -0.6116 C 0 0 0 0 0 0 2.7191 7.0223 3.0303 H 0 0 0 0 0 0 3.5270 8.5818 2.9161 H 0 0 0 0 0 0 2.2695 8.1615 1.7589 H 0 0 0 0 0 0 5.2264 4.2861 -1.4688 H 0 0 0 0 0 0 7.5723 4.4955 -2.2180 H 0 0 0 0 0 0 9.0349 6.2731 -1.2900 H 0 0 0 0 0 0 8.1397 7.8574 0.4071 H 0 0 0 0 0 0 2.6500 5.1041 -0.7141 H 0 0 0 0 0 0 1.9288 5.7192 0.7443 H 0 0 0 0 0 0 3.1338 3.9664 2.1017 H 0 0 0 0 0 0 3.8729 3.3328 0.6502 H 0 0 0 0 0 0 -0.3512 1.6015 -0.8689 H 0 0 0 0 0 0 -0.1222 1.3096 0.8387 H 0 0 0 0 0 0 2.0362 -1.2633 -1.9315 H 0 0 0 0 0 0 0.9680 -0.0710 -2.6317 H 0 0 0 0 0 0 1.8505 2.6476 -2.2469 H 0 0 0 0 0 0 3.3304 2.7641 -1.3135 H 0 0 0 0 0 0 1.0873 -0.7899 1.6488 H 0 0 0 0 0 0 1.9272 -1.8264 0.5120 H 0 0 0 0 0 0 2.5772 -0.2467 0.8928 H 0 0 0 0 0 0 -1.0832 -0.7174 -1.4238 H 0 0 0 0 0 0 -0.1894 -2.1077 -0.8345 H 0 0 0 0 0 0 -1.0507 -1.0776 0.2965 H 0 0 0 0 0 0 1.8137 2.9726 0.8433 N 0 3 0 0 0 0 1.1881 2.9491 1.6486 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 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 13 46 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 46 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 37 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04010331 > 72.2182 > 6.73842e-05 > 1 > ZINC04010331-2364 $$$$ ZINC04011518 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4813 1.7718 -0.1271 C 0 0 0 0 0 0 0.0891 1.1322 -0.0193 C 0 0 0 0 0 0 -0.7412 1.3614 -1.2909 C 0 0 0 0 0 0 -0.6505 1.6104 1.2234 C 0 0 0 0 0 0 -0.9846 2.9716 1.3816 C 0 0 0 0 0 0 -1.6710 3.4060 2.5313 C 0 0 0 0 0 0 -2.0365 2.4889 3.5400 C 0 0 0 0 0 0 -1.6955 1.1283 3.3794 C 0 0 0 0 0 0 -1.0095 0.6912 2.2303 C 0 0 0 0 0 0 -2.7528 2.9489 4.7431 C 0 0 0 0 0 0 -2.0439 3.5900 5.7806 C 0 0 0 0 0 0 -2.6880 4.0342 6.9225 C 0 0 0 0 0 0 -4.7723 3.2655 6.1301 C 0 0 0 0 0 0 -4.1567 2.7866 4.9310 C 0 0 0 0 0 0 -4.9600 2.1393 3.8980 C 0 0 0 0 0 0 -5.6091 1.6290 3.0910 N 0 0 0 0 0 0 -6.0905 3.1561 6.3909 N 0 0 0 0 0 0 -1.7536 4.6858 7.9045 C 0 0 0 0 0 0 -0.3573 4.4248 7.2875 C 0 0 0 0 0 0 -0.5668 3.8887 5.8476 C 0 0 0 0 0 0 1.4233 2.8545 -0.2402 H 0 0 0 0 0 0 2.0781 1.5615 0.7610 H 0 0 0 0 0 0 2.0264 1.3810 -0.9869 H 0 0 0 0 0 0 0.2386 0.0552 0.0745 H 0 0 0 0 0 0 -0.9259 2.4206 -1.4704 H 0 0 0 0 0 0 -0.2312 0.9638 -2.1691 H 0 0 0 0 0 0 -1.7084 0.8625 -1.2214 H 0 0 0 0 0 0 -0.7147 3.6868 0.6172 H 0 0 0 0 0 0 -1.9155 4.4539 2.6308 H 0 0 0 0 0 0 -1.9574 0.4050 4.1384 H 0 0 0 0 0 0 -0.7597 -0.3555 2.1239 H 0 0 0 0 0 0 -6.5189 3.4992 7.2384 H 0 0 0 0 0 0 -6.7301 2.7210 5.7355 H 0 0 0 0 0 0 -1.8455 4.2547 8.9026 H 0 0 0 0 0 0 -1.9635 5.7548 7.9639 H 0 0 0 0 0 0 0.1408 3.6514 7.8744 H 0 0 0 0 0 0 0.2880 5.3039 7.3191 H 0 0 0 0 0 0 0.0329 2.9984 5.6508 H 0 0 0 0 0 0 -0.3117 4.6453 5.1040 H 0 0 0 0 0 0 -4.0145 3.8705 7.0795 N 0 3 0 0 0 0 -4.4294 4.2214 7.9460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 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 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 40 2 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04011518 > 47.3207 > 7.63904e-05 > 1 > ZINC04011518-2365 $$$$ ZINC04011561 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1485 -4.3850 -0.1184 C 0 0 0 0 0 0 0.1137 -2.8701 -0.1088 C 0 0 0 0 0 0 0.2302 -2.1674 1.1064 C 0 0 0 0 0 0 0.1927 -0.7602 1.1144 C 0 0 0 0 0 0 0.0357 -0.0382 -0.0893 C 0 0 0 0 0 0 -0.0790 -0.7508 -1.3031 C 0 0 0 0 0 0 -0.0421 -2.1582 -1.3141 C 0 0 0 0 0 0 -0.0015 1.4386 -0.0786 C 0 0 0 0 0 0 1.1943 2.2015 -0.2360 C 0 0 0 0 0 0 1.0927 3.6179 -0.2416 C 0 0 0 0 0 0 -1.2624 3.5381 0.0940 C 0 0 0 0 0 0 -1.2402 2.1199 0.0883 C 0 0 0 0 0 0 -2.4843 1.3710 0.2552 C 0 0 0 0 0 0 -3.4760 0.7948 0.3885 N 0 0 0 0 0 0 -2.3790 4.2771 0.2541 N 0 0 0 0 0 0 2.2878 4.5524 -0.3220 C 0 0 0 0 0 0 2.9298 4.8151 1.0613 C 0 0 0 0 0 0 2.7919 3.6799 2.1059 C 0 0 0 0 0 0 3.5987 2.3925 1.8344 C 0 0 0 0 0 0 3.7894 1.9644 0.3657 C 0 0 0 0 0 0 2.5495 1.4884 -0.4343 C 0 0 0 0 0 0 -0.8588 -4.7865 -0.0044 H 0 0 0 0 0 0 0.5630 -4.7616 -1.0542 H 0 0 0 0 0 0 0.7635 -4.7680 0.6968 H 0 0 0 0 0 0 0.3479 -2.7074 2.0361 H 0 0 0 0 0 0 0.2882 -0.2383 2.0559 H 0 0 0 0 0 0 -0.1962 -0.2223 -2.2384 H 0 0 0 0 0 0 -0.1348 -2.6912 -2.2506 H 0 0 0 0 0 0 -2.3831 5.2868 0.2523 H 0 0 0 0 0 0 -3.2889 3.8475 0.3788 H 0 0 0 0 0 0 3.0082 4.1619 -1.0382 H 0 0 0 0 0 0 1.9852 5.5048 -0.7598 H 0 0 0 0 0 0 3.9738 5.1083 0.9415 H 0 0 0 0 0 0 2.4344 5.6876 1.4892 H 0 0 0 0 0 0 3.1134 4.0687 3.0738 H 0 0 0 0 0 0 1.7428 3.4302 2.2627 H 0 0 0 0 0 0 4.5963 2.5393 2.2525 H 0 0 0 0 0 0 3.1715 1.5680 2.4070 H 0 0 0 0 0 0 4.3175 2.7532 -0.1659 H 0 0 0 0 0 0 4.5110 1.1454 0.3507 H 0 0 0 0 0 0 2.4581 0.4274 -0.2100 H 0 0 0 0 0 0 2.7866 1.5204 -1.4986 H 0 0 0 0 0 0 -0.1063 4.2121 -0.0656 N 0 3 0 0 0 0 -0.1008 5.2340 -0.0471 H 0 0 0 0 0 0 1 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 12 2 0 0 0 8 9 1 0 0 0 9 21 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 43 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04011561 > 54.1575 > 0.000106313 > 1 > ZINC04011561-2366 $$$$ ZINC04012477 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0783 1.1659 -0.0418 C 0 0 0 0 0 0 -0.7616 1.5654 1.2514 C 0 0 0 0 0 0 -2.1397 1.8399 1.2755 C 0 0 0 0 0 0 -2.7495 2.2157 2.4851 C 0 0 0 0 0 0 -2.0022 2.3251 3.6816 C 0 0 0 0 0 0 -0.6099 2.0292 3.6965 C 0 0 0 0 0 0 -0.0195 1.6587 2.4431 C 0 0 0 0 0 0 1.3175 1.4429 2.6988 N 0 0 0 0 0 0 2.0586 1.1724 2.0665 H 0 0 0 0 0 0 1.5847 1.6368 4.0329 C 0 0 0 0 0 0 0.4416 1.9786 4.6930 C 0 0 0 0 0 0 0.4426 2.2174 6.1729 C 0 0 0 0 0 0 1.6444 1.5026 6.8321 C 0 0 0 0 0 0 2.9995 1.6805 6.0905 C 0 0 0 0 0 0 2.9230 1.4777 4.5685 C 0 0 0 0 0 0 3.9049 1.2048 3.8025 N 0 0 0 0 0 0 5.2588 1.0444 4.3072 C 0 0 0 0 0 0 5.5502 -0.4269 4.6613 C 0 0 0 0 0 0 5.4530 -1.2397 3.5073 O 0 0 0 0 0 0 -2.6953 2.7530 4.9041 N 0 3 0 0 0 0 -3.7934 2.2577 5.1361 O 0 0 0 0 0 0 -2.1681 3.6117 5.6022 O 0 5 0 0 0 0 0.3723 0.1779 0.0581 H 0 0 0 0 0 0 0.7090 1.8788 -0.2893 H 0 0 0 0 0 0 -0.7815 1.1351 -0.8746 H 0 0 0 0 0 0 -2.7323 1.7695 0.3736 H 0 0 0 0 0 0 -3.8082 2.4349 2.5046 H 0 0 0 0 0 0 0.4975 3.2886 6.3717 H 0 0 0 0 0 0 -0.4833 1.8642 6.6277 H 0 0 0 0 0 0 1.4222 0.4346 6.8588 H 0 0 0 0 0 0 1.7385 1.8116 7.8735 H 0 0 0 0 0 0 3.7217 0.9934 6.5281 H 0 0 0 0 0 0 3.3743 2.6882 6.2708 H 0 0 0 0 0 0 5.9606 1.3712 3.5385 H 0 0 0 0 0 0 5.4621 1.6895 5.1636 H 0 0 0 0 0 0 6.5542 -0.5215 5.0772 H 0 0 0 0 0 0 4.8548 -0.7908 5.4183 H 0 0 0 0 0 0 5.4528 -2.1474 3.7672 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 11 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 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 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 2 0 0 0 16 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 38 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 > ZINC04012477 > 5.42587 > 4.69539e-05 > 1 > ZINC04012477-2367 $$$$ ZINC04015227 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6538 3.3171 2.7110 C 0 0 0 0 0 0 -2.2413 2.1615 3.6504 C 0 0 0 0 0 0 -2.9910 0.9058 3.1430 C 0 0 0 0 0 0 -0.6922 2.0217 3.6106 C 0 0 0 0 0 0 -0.1015 0.9158 2.9423 C 0 0 0 0 0 0 1.2932 0.7720 2.8400 C 0 0 0 0 0 0 2.1382 1.7399 3.4005 C 0 0 0 0 0 0 1.5834 2.8437 4.0675 C 0 0 0 0 0 0 0.1822 2.9969 4.1886 C 0 0 0 0 0 0 -0.2981 4.0704 4.8529 N 0 0 0 0 0 0 0.4536 5.1585 5.4585 C 0 0 0 0 0 0 -2.7405 2.4160 5.0673 C 0 0 0 0 0 0 -3.5074 3.5172 5.5584 C 0 0 0 0 0 0 -3.6589 3.2704 6.8930 C 0 0 0 0 0 0 -3.0063 2.0880 7.1411 N 0 0 0 0 0 0 -2.4476 1.5568 6.0374 N 0 0 0 0 0 0 -2.9306 1.6437 8.0453 H 0 0 0 0 0 0 -4.3317 4.0400 7.9164 C 0 0 0 0 0 0 -4.5735 3.8354 9.2478 C 0 0 0 0 0 0 -5.2860 4.9777 9.7087 C 0 0 0 0 0 0 -5.4253 5.7969 8.6246 C 0 0 0 0 0 0 -4.8482 5.2400 7.5252 O 0 0 0 0 0 0 -2.3089 3.1338 1.6933 H 0 0 0 0 0 0 -3.7366 3.4377 2.6738 H 0 0 0 0 0 0 -2.2307 4.2712 3.0238 H 0 0 0 0 0 0 -2.7287 0.0237 3.7287 H 0 0 0 0 0 0 -4.0699 1.0353 3.2332 H 0 0 0 0 0 0 -2.7849 0.6958 2.0938 H 0 0 0 0 0 0 -0.7004 0.1449 2.4867 H 0 0 0 0 0 0 1.7132 -0.0813 2.3274 H 0 0 0 0 0 0 3.2103 1.6371 3.3237 H 0 0 0 0 0 0 2.2588 3.5692 4.4935 H 0 0 0 0 0 0 -1.2460 3.9589 5.1943 H 0 0 0 0 0 0 1.0608 5.6726 4.7124 H 0 0 0 0 0 0 1.1083 4.7844 6.2467 H 0 0 0 0 0 0 -0.2276 5.8861 5.9010 H 0 0 0 0 0 0 -3.8885 4.3697 5.0166 H 0 0 0 0 0 0 -4.2760 2.9705 9.8214 H 0 0 0 0 0 0 -5.6505 5.1765 10.7063 H 0 0 0 0 0 0 -5.8832 6.7630 8.4656 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 12 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 37 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 M END > ZINC04015227 > 11.6902 > 5.25052e-05 > 1 > ZINC04015227-2368 $$$$ ZINC04021979 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.8162 7.3023 1.2651 C 0 0 0 0 0 0 -2.7688 8.0139 0.0522 C 0 0 0 0 0 0 -2.6162 7.3196 -1.1623 C 0 0 0 0 0 0 -2.5096 5.9156 -1.1653 C 0 0 0 0 0 0 -2.5519 5.1901 0.0493 C 0 0 0 0 0 0 -2.7092 5.8979 1.2619 C 0 0 0 0 0 0 -2.4426 3.7181 0.0576 C 0 0 0 0 0 0 -3.6085 2.9254 0.1144 C 0 0 0 0 0 0 -3.5380 1.5429 0.0993 C 0 0 0 0 0 0 -1.1831 1.5935 -0.0228 C 0 0 0 0 0 0 -1.1986 3.0235 -0.0057 C 0 0 0 0 0 0 0.0512 3.7762 -0.0534 C 0 0 0 0 0 0 1.0465 4.3598 -0.0902 N 0 0 0 0 0 0 -0.0562 0.8568 -0.0929 N 0 0 0 0 0 0 -4.8907 0.8876 0.1491 C 0 0 0 0 0 0 -5.8520 2.0808 0.3734 C 0 0 0 0 0 0 -5.0434 3.3879 0.1688 C 0 0 0 0 0 0 -2.3265 5.0858 -2.6697 Cl 0 0 0 0 0 0 -2.9340 7.8377 2.1979 H 0 0 0 0 0 0 -2.8494 9.0925 0.0523 H 0 0 0 0 0 0 -2.5805 7.8665 -2.0942 H 0 0 0 0 0 0 -2.7487 5.3665 2.2023 H 0 0 0 0 0 0 -0.0552 -0.1521 -0.1329 H 0 0 0 0 0 0 0.8593 1.2868 -0.1617 H 0 0 0 0 0 0 -5.0973 0.3896 -0.7995 H 0 0 0 0 0 0 -4.9581 0.1525 0.9525 H 0 0 0 0 0 0 -6.2064 2.0505 1.4050 H 0 0 0 0 0 0 -6.7377 2.0316 -0.2619 H 0 0 0 0 0 0 -5.2087 4.1003 0.9785 H 0 0 0 0 0 0 -5.3066 3.8709 -0.7738 H 0 0 0 0 0 0 -2.3531 0.9086 0.0330 N 0 3 0 0 0 0 -2.3705 -0.1139 0.0199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 31 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04021979 > 49.9856 > 0.00013714 > 1 > ZINC04021979-2369 $$$$ ZINC04023848 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.8846 6.3723 5.0181 C 0 0 0 0 0 0 -4.8131 5.9481 4.0311 O 0 0 0 0 0 0 -4.4859 4.8544 3.2603 C 0 0 0 0 0 0 -5.4225 4.4537 2.2889 C 0 0 0 0 0 0 -5.1700 3.3474 1.4556 C 0 0 0 0 0 0 -3.9689 2.6161 1.5704 C 0 0 0 0 0 0 -3.0337 3.0134 2.5499 C 0 0 0 0 0 0 -3.2822 4.1196 3.3852 C 0 0 0 0 0 0 -3.7122 1.4561 0.6990 C 0 0 0 0 0 0 -4.6131 0.4807 0.3820 C 0 0 0 0 0 0 -3.9327 -0.4098 -0.4144 N 0 0 0 0 0 0 -4.3189 -1.2563 -0.8115 H 0 0 0 0 0 0 -2.6500 -0.0491 -0.6267 N 0 0 0 0 0 0 -2.4970 1.0969 0.0321 C 0 0 0 0 0 0 -1.2024 1.7890 -0.0276 C 0 0 0 0 0 0 0.0026 1.0555 -0.0018 C 0 0 0 0 0 0 1.2448 1.7178 -0.0485 C 0 0 0 0 0 0 1.3111 3.1226 -0.1256 C 0 0 0 0 0 0 0.1020 3.8603 -0.1585 C 0 0 0 0 0 0 -1.1395 3.1960 -0.1121 C 0 0 0 0 0 0 2.5670 3.6874 -0.1649 O 0 0 0 0 0 0 2.6620 5.1004 -0.2665 C 0 0 0 0 0 0 -3.7110 5.5942 5.7627 H 0 0 0 0 0 0 -2.9335 6.6647 4.5712 H 0 0 0 0 0 0 -4.2851 7.2423 5.5384 H 0 0 0 0 0 0 -6.3453 5.0049 2.1826 H 0 0 0 0 0 0 -5.9053 3.0683 0.7154 H 0 0 0 0 0 0 -2.1098 2.4648 2.6654 H 0 0 0 0 0 0 -2.5314 4.3814 4.1143 H 0 0 0 0 0 0 -5.6469 0.3432 0.6636 H 0 0 0 0 0 0 -0.0294 -0.0231 0.0542 H 0 0 0 0 0 0 2.1583 1.1421 -0.0270 H 0 0 0 0 0 0 0.0973 4.9374 -0.2207 H 0 0 0 0 0 0 -2.0523 3.7728 -0.1432 H 0 0 0 0 0 0 2.1938 5.4666 -1.1812 H 0 0 0 0 0 0 2.2091 5.5931 0.5948 H 0 0 0 0 0 0 3.7126 5.3889 -0.2961 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 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 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 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 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 > ZINC04023848 > 22.3558 > 4.95965e-05 > 1 > ZINC04023848-2370 $$$$ ZINC04023848 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9915 6.3493 5.0740 C 0 0 0 0 0 0 -4.9136 5.8939 4.0950 O 0 0 0 0 0 0 -4.5471 4.8268 3.3049 C 0 0 0 0 0 0 -5.4867 4.3811 2.3563 C 0 0 0 0 0 0 -5.1959 3.2971 1.5063 C 0 0 0 0 0 0 -3.9531 2.6337 1.5802 C 0 0 0 0 0 0 -3.0138 3.0770 2.5363 C 0 0 0 0 0 0 -3.3008 4.1605 3.3890 C 0 0 0 0 0 0 -3.6566 1.4999 0.6866 C 0 0 0 0 0 0 -4.5702 0.4742 0.3085 C 0 0 0 0 0 0 -4.0062 -0.4178 -0.4945 N 0 0 0 0 0 0 -2.0708 -0.4537 -1.2297 H 0 0 0 0 0 0 -2.7380 0.0245 -0.6395 N 0 0 0 0 0 0 -2.4826 1.1867 0.0556 C 0 0 0 0 0 0 -1.1771 1.8366 -0.0081 C 0 0 0 0 0 0 0.0104 1.0781 0.0636 C 0 0 0 0 0 0 1.2677 1.7089 -0.0042 C 0 0 0 0 0 0 1.3677 3.1062 -0.1475 C 0 0 0 0 0 0 0.1770 3.8694 -0.2226 C 0 0 0 0 0 0 -1.0791 3.2359 -0.1545 C 0 0 0 0 0 0 2.6367 3.6382 -0.2044 O 0 0 0 0 0 0 2.7674 5.0447 -0.3513 C 0 0 0 0 0 0 -3.7630 5.5681 5.8003 H 0 0 0 0 0 0 -3.0657 6.7007 4.6165 H 0 0 0 0 0 0 -4.4286 7.1867 5.6177 H 0 0 0 0 0 0 -6.4424 4.8787 2.2812 H 0 0 0 0 0 0 -5.9362 2.9818 0.7856 H 0 0 0 0 0 0 -2.0591 2.5794 2.6244 H 0 0 0 0 0 0 -2.5466 4.4583 4.1006 H 0 0 0 0 0 0 -5.6048 0.3474 0.5937 H 0 0 0 0 0 0 -0.0367 0.0060 0.1858 H 0 0 0 0 0 0 2.1690 1.1165 0.0575 H 0 0 0 0 0 0 0.1977 4.9427 -0.3328 H 0 0 0 0 0 0 -1.9793 3.8311 -0.2146 H 0 0 0 0 0 0 2.3159 5.3921 -1.2815 H 0 0 0 0 0 0 2.3200 5.5766 0.4894 H 0 0 0 0 0 0 3.8250 5.3064 -0.3811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04023848 > 19.3056 > 7.40793e-05 > 1 > ZINC04023848-2371 $$$$ ZINC04024702 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 9.2844 -3.8224 1.4741 C 0 0 0 0 0 0 7.9370 -3.0691 1.4508 C 0 0 0 0 0 0 8.1203 -1.7328 2.1967 C 0 0 0 0 0 0 6.8948 -3.9250 2.1972 C 0 0 0 0 0 0 7.4350 -2.7888 0.0260 C 0 0 0 0 0 0 8.0955 -3.1582 -1.1022 C 0 0 0 0 0 0 7.5455 -2.8510 -2.4186 C 0 0 0 0 0 0 8.0808 -3.1505 -3.4821 O 0 0 0 0 0 0 6.3715 -2.1947 -2.4004 N 0 0 0 0 0 0 5.9638 -1.9670 -3.2921 H 0 0 0 0 0 0 5.7099 -1.8246 -1.2336 C 0 0 0 0 0 0 6.2128 -2.1055 -0.0746 N 0 0 0 0 0 0 4.1662 -0.9617 -1.6238 S 0 0 0 0 0 0 3.5504 -0.6170 0.0472 C 0 0 0 0 0 0 2.2291 0.1220 -0.0399 C 0 0 0 0 0 0 1.0163 -0.5975 -0.0863 C 0 0 0 0 0 0 -0.2106 0.0892 -0.1722 C 0 0 0 0 0 0 -0.2290 1.4967 -0.2144 C 0 0 0 0 0 0 0.9800 2.2179 -0.1725 C 0 0 0 0 0 0 2.2073 1.5320 -0.0865 C 0 0 0 0 0 0 10.0739 -3.2523 0.9829 H 0 0 0 0 0 0 9.6156 -4.0073 2.4966 H 0 0 0 0 0 0 9.2122 -4.7937 0.9831 H 0 0 0 0 0 0 7.1819 -1.1833 2.2796 H 0 0 0 0 0 0 8.4928 -1.8878 3.2097 H 0 0 0 0 0 0 8.8308 -1.0871 1.6794 H 0 0 0 0 0 0 6.7168 -4.8685 1.6802 H 0 0 0 0 0 0 7.2221 -4.1609 3.2101 H 0 0 0 0 0 0 5.9352 -3.4134 2.2800 H 0 0 0 0 0 0 9.0361 -3.6841 -1.0664 H 0 0 0 0 0 0 4.2826 -0.0206 0.5930 H 0 0 0 0 0 0 3.4257 -1.5529 0.5933 H 0 0 0 0 0 0 1.0225 -1.6778 -0.0590 H 0 0 0 0 0 0 -1.1380 -0.4640 -0.2077 H 0 0 0 0 0 0 -1.1702 2.0231 -0.2813 H 0 0 0 0 0 0 0.9658 3.2977 -0.2081 H 0 0 0 0 0 0 3.1310 2.0922 -0.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04024702 > -34.7463 > 0.000151005 > 1 > ZINC04024702-2372 $$$$ ZINC04024702 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 9.1028 -3.7065 1.5580 C 0 0 0 0 0 0 7.7589 -2.9562 1.4391 C 0 0 0 0 0 0 7.9148 -1.5938 2.1424 C 0 0 0 0 0 0 6.6832 -3.7979 2.1531 C 0 0 0 0 0 0 7.3428 -2.7308 -0.0221 C 0 0 0 0 0 0 8.1059 -3.1626 -1.1229 C 0 0 0 0 0 0 7.5873 -2.8789 -2.3905 C 0 0 0 0 0 0 8.2678 -3.2645 -3.5025 O 0 0 0 0 0 0 6.4309 -2.2336 -2.5514 N 0 0 0 0 0 0 9.0712 -3.7125 -3.3057 H 0 0 0 0 0 0 5.7935 -1.8722 -1.4504 C 0 0 0 0 0 0 6.1804 -2.0823 -0.2000 N 0 0 0 0 0 0 4.2535 -1.0129 -1.7017 S 0 0 0 0 0 0 3.7128 -0.7051 0.0032 C 0 0 0 0 0 0 2.3880 0.0339 -0.0042 C 0 0 0 0 0 0 1.1748 -0.6861 -0.0113 C 0 0 0 0 0 0 -0.0553 0.0003 -0.0200 C 0 0 0 0 0 0 -0.0765 1.4085 -0.0248 C 0 0 0 0 0 0 1.1329 2.1304 -0.0244 C 0 0 0 0 0 0 2.3632 1.4444 -0.0157 C 0 0 0 0 0 0 9.9144 -3.1509 1.0870 H 0 0 0 0 0 0 9.3807 -3.8567 2.6015 H 0 0 0 0 0 0 9.0531 -4.6924 1.0946 H 0 0 0 0 0 0 6.9772 -1.0364 2.1432 H 0 0 0 0 0 0 8.2240 -1.7100 3.1810 H 0 0 0 0 0 0 8.6584 -0.9749 1.6395 H 0 0 0 0 0 0 6.5439 -4.7593 1.6579 H 0 0 0 0 0 0 6.9487 -3.9926 3.1921 H 0 0 0 0 0 0 5.7171 -3.2917 2.1542 H 0 0 0 0 0 0 9.0411 -3.6845 -1.0046 H 0 0 0 0 0 0 4.4681 -0.1184 0.5272 H 0 0 0 0 0 0 3.6119 -1.6530 0.5328 H 0 0 0 0 0 0 1.1856 -1.7665 -0.0164 H 0 0 0 0 0 0 -0.9825 -0.5540 -0.0277 H 0 0 0 0 0 0 -1.0199 1.9348 -0.0347 H 0 0 0 0 0 0 1.1174 3.2105 -0.0354 H 0 0 0 0 0 0 3.2881 2.0028 -0.0242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04024702 > -133.798 > 0.000177909 > 1 > ZINC04024702-2373 $$$$ ZINC04024702 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 9.0746 -3.7231 1.6006 C 0 0 0 0 0 0 7.7389 -2.9778 1.4001 C 0 0 0 0 0 0 7.8422 -1.6010 2.0874 C 0 0 0 0 0 0 6.6206 -3.7920 2.0822 C 0 0 0 0 0 0 7.3977 -2.7841 -0.0837 C 0 0 0 0 0 0 8.1483 -3.2002 -1.1263 C 0 0 0 0 0 0 7.6975 -2.9457 -2.4971 C 0 0 0 0 0 0 8.3655 -3.3160 -3.4599 O 0 0 0 0 0 0 6.4816 -2.2673 -2.6610 N 0 0 0 0 0 0 5.6946 -1.8358 0.4968 H 0 0 0 0 0 0 5.7962 -1.8874 -1.6251 C 0 0 0 0 0 0 6.2078 -2.1200 -0.3186 N 0 0 0 0 0 0 4.2025 -0.9984 -1.7389 S 0 0 0 0 0 0 3.6954 -0.7186 -0.0176 C 0 0 0 0 0 0 2.3721 0.0199 0.0116 C 0 0 0 0 0 0 1.1584 -0.6998 0.0194 C 0 0 0 0 0 0 -0.0710 -0.0130 0.0456 C 0 0 0 0 0 0 -0.0917 1.3950 0.0611 C 0 0 0 0 0 0 1.1176 2.1166 0.0469 C 0 0 0 0 0 0 2.3476 1.4308 0.0207 C 0 0 0 0 0 0 9.9102 -3.1780 1.1593 H 0 0 0 0 0 0 9.3027 -3.8528 2.6592 H 0 0 0 0 0 0 9.0510 -4.7189 1.1557 H 0 0 0 0 0 0 6.9032 -1.0484 2.0625 H 0 0 0 0 0 0 8.1254 -1.7012 3.1360 H 0 0 0 0 0 0 8.5985 -0.9794 1.6056 H 0 0 0 0 0 0 6.4903 -4.7604 1.5967 H 0 0 0 0 0 0 6.8526 -3.9840 3.1306 H 0 0 0 0 0 0 5.6569 -3.2836 2.0572 H 0 0 0 0 0 0 9.0823 -3.7214 -0.9860 H 0 0 0 0 0 0 4.4536 -0.1316 0.5019 H 0 0 0 0 0 0 3.5930 -1.6736 0.4990 H 0 0 0 0 0 0 1.1645 -1.7803 -0.0015 H 0 0 0 0 0 0 -0.9992 -0.5662 0.0489 H 0 0 0 0 0 0 -1.0350 1.9216 0.0777 H 0 0 0 0 0 0 1.1013 3.1970 0.0512 H 0 0 0 0 0 0 3.2704 1.9928 0.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04024702 > -12.3317 > 0.000181963 > 1 > ZINC04024702-2374 $$$$ ZINC04025542 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.0759 3.5737 0.0178 C 0 0 0 0 0 0 3.4108 4.9421 0.0222 C 0 0 0 0 0 0 2.3949 5.9164 0.0170 C 0 0 0 0 0 0 1.0449 5.5182 0.0087 C 0 0 0 0 0 0 0.7139 4.1491 0.0041 C 0 0 0 0 0 0 1.7248 3.1613 0.0083 C 0 0 0 0 0 0 1.3857 1.7305 0.0043 C 0 0 0 0 0 0 2.2333 0.6482 0.0274 C 0 0 0 0 0 0 1.4241 -0.4747 0.0132 N 0 0 0 0 0 0 1.6186 -1.8268 0.0231 C 0 0 0 0 0 0 0.4470 -2.5372 -0.0077 C 0 0 0 0 0 0 -0.8964 -1.4134 -0.0509 S 0 0 0 0 0 0 0.1334 0.0117 -0.0221 C 0 0 0 0 0 0 0.0517 1.3119 -0.0271 N 0 0 0 0 0 0 0.3025 -4.0215 -0.0180 C 0 0 0 0 0 0 1.6328 -4.7028 -0.3842 C 0 0 0 0 0 0 2.8259 -4.0431 0.3378 C 0 0 0 0 0 0 2.9483 -2.5331 0.0313 C 0 0 0 0 0 0 2.7116 7.2175 0.0201 N 0 0 0 0 0 0 3.8678 2.8418 0.0217 H 0 0 0 0 0 0 4.4511 5.2319 0.0304 H 0 0 0 0 0 0 0.2522 6.2515 0.0065 H 0 0 0 0 0 0 -0.3264 3.8590 -0.0020 H 0 0 0 0 0 0 3.3060 0.5617 0.0536 H 0 0 0 0 0 0 -0.0172 -4.3520 0.9710 H 0 0 0 0 0 0 -0.4809 -4.3234 -0.7142 H 0 0 0 0 0 0 1.7911 -4.6178 -1.4602 H 0 0 0 0 0 0 1.5840 -5.7695 -0.1634 H 0 0 0 0 0 0 3.7577 -4.5528 0.0900 H 0 0 0 0 0 0 2.6859 -4.1726 1.4120 H 0 0 0 0 0 0 3.4188 -2.4090 -0.9448 H 0 0 0 0 0 0 3.6238 -2.0680 0.7503 H 0 0 0 0 0 0 2.0010 7.9303 -0.0578 H 0 0 0 0 0 0 3.6692 7.5282 -0.0519 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04025542 > 4.06933 > 0.000102067 > 1 > ZINC04025542-2375 $$$$ ZINC04025542 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.9964 3.6690 -0.5022 C 0 0 0 0 0 0 3.2819 5.0479 -0.4894 C 0 0 0 0 0 0 2.3343 5.9594 0.0132 C 0 0 0 0 0 0 1.1015 5.4894 0.5039 C 0 0 0 0 0 0 0.8149 4.1106 0.4888 C 0 0 0 0 0 0 1.7605 3.1901 -0.0173 C 0 0 0 0 0 0 1.4762 1.7556 -0.0439 C 0 0 0 0 0 0 2.3124 0.6601 0.1475 C 0 0 0 0 0 0 1.5371 -0.4997 -0.0014 N 0 0 0 0 0 0 1.6631 -1.8589 0.0455 C 0 0 0 0 0 0 0.4806 -2.5195 -0.2091 C 0 0 0 0 0 0 -0.7983 -1.3483 -0.5132 S 0 0 0 0 0 0 0.3000 -0.0053 -0.2799 C 0 0 0 0 0 0 0.2813 -3.9991 -0.2416 C 0 0 0 0 0 0 1.6259 -4.7418 -0.3393 C 0 0 0 0 0 0 2.6862 -4.1228 0.5939 C 0 0 0 0 0 0 2.9342 -2.6250 0.3077 C 0 0 0 0 0 0 2.6048 7.2688 0.0251 N 0 0 0 0 0 0 3.7348 2.9884 -0.8996 H 0 0 0 0 0 0 4.2311 5.3987 -0.8695 H 0 0 0 0 0 0 0.3710 6.1817 0.8983 H 0 0 0 0 0 0 -0.1307 3.7772 0.8887 H 0 0 0 0 0 0 3.3688 0.6034 0.3792 H 0 0 0 0 0 0 -0.2365 -4.3067 0.6679 H 0 0 0 0 0 0 -0.3640 -4.2811 -1.0747 H 0 0 0 0 0 0 1.9937 -4.6868 -1.3652 H 0 0 0 0 0 0 1.4887 -5.8023 -0.1221 H 0 0 0 0 0 0 3.6243 -4.6764 0.5299 H 0 0 0 0 0 0 2.3429 -4.2353 1.6237 H 0 0 0 0 0 0 3.5871 -2.5410 -0.5623 H 0 0 0 0 0 0 3.4866 -2.1853 1.1393 H 0 0 0 0 0 0 1.9633 7.9473 0.4123 H 0 0 0 0 0 0 3.4922 7.6359 -0.2907 H 0 0 0 0 0 0 0.1916 1.3158 -0.3226 N 0 3 0 0 0 0 -0.6219 1.8817 -0.5338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC04025542 > 41.3015 > 8.22777e-05 > 1 > ZINC04025542-2376 $$$$ ZINC04030205 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.1306 -5.7431 -0.5518 C 0 0 0 0 0 0 -4.7649 -4.4068 -0.9585 C 0 0 0 0 0 0 -4.4983 -3.3521 0.0218 N 0 0 0 0 0 0 -5.5639 -3.2267 1.0184 C 0 0 0 0 0 0 -6.6040 -2.1724 0.6181 C 0 0 0 0 0 0 -3.3792 -2.5723 0.0083 C 0 0 0 0 0 0 -3.2494 -1.4603 0.8778 C 0 0 0 0 0 0 -2.0964 -0.6525 0.8650 C 0 0 0 0 0 0 -1.0414 -0.9402 -0.0231 C 0 0 0 0 0 0 -1.1487 -2.0434 -0.8898 C 0 0 0 0 0 0 -2.3048 -2.8464 -0.8745 C 0 0 0 0 0 0 0.1229 -0.1459 -0.0447 N 0 0 0 0 0 0 0.0449 1.1951 -0.1434 C 0 0 0 0 0 0 1.2047 1.8483 -0.1718 N 0 0 0 0 0 0 2.1208 0.8067 -0.0900 C 0 0 0 0 0 0 1.4718 -0.4634 -0.0100 C 0 0 0 0 0 0 2.1979 -1.6643 0.0820 C 0 0 0 0 0 0 3.6052 -1.6121 0.0920 C 0 0 0 0 0 0 4.2685 -0.3697 0.0118 C 0 0 0 0 0 0 3.5328 0.8308 -0.0781 C 0 0 0 0 0 0 5.6053 -0.3366 0.0222 N 0 0 0 0 0 0 -4.3403 -6.5121 -1.2953 H 0 0 0 0 0 0 -3.0482 -5.6641 -0.4532 H 0 0 0 0 0 0 -4.5248 -6.0909 0.4032 H 0 0 0 0 0 0 -5.8419 -4.5417 -1.0716 H 0 0 0 0 0 0 -4.4189 -4.1027 -1.9469 H 0 0 0 0 0 0 -6.0620 -4.1889 1.1491 H 0 0 0 0 0 0 -5.1428 -2.9981 1.9979 H 0 0 0 0 0 0 -6.1565 -1.1856 0.5027 H 0 0 0 0 0 0 -7.0821 -2.4309 -0.3268 H 0 0 0 0 0 0 -7.3860 -2.0953 1.3736 H 0 0 0 0 0 0 -4.0319 -1.1974 1.5712 H 0 0 0 0 0 0 -2.0282 0.1806 1.5490 H 0 0 0 0 0 0 -0.3474 -2.2773 -1.5754 H 0 0 0 0 0 0 -2.3376 -3.6818 -1.5551 H 0 0 0 0 0 0 -0.8988 1.7197 -0.2053 H 0 0 0 0 0 0 1.6818 -2.6088 0.1501 H 0 0 0 0 0 0 4.1681 -2.5325 0.1635 H 0 0 0 0 0 0 4.0234 1.7881 -0.1402 H 0 0 0 0 0 0 6.1221 0.5305 -0.0116 H 0 0 0 0 0 0 6.1575 -1.1780 0.1072 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 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 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04030205 > -6.70337 > 9.00096e-05 > 1 > ZINC04030205-2377 $$$$ ZINC04030688 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.3203 -2.7020 2.2023 C 0 0 0 0 0 0 2.3298 -2.0292 2.9103 C 0 0 0 0 0 0 2.5774 -0.6671 2.6590 C 0 0 0 0 0 0 1.8226 0.0426 1.6924 C 0 0 0 0 0 0 0.7993 -0.6453 0.9854 C 0 0 0 0 0 0 0.5594 -2.0109 1.2439 C 0 0 0 0 0 0 -0.0494 0.0367 -0.0791 C 0 0 0 0 0 0 0.0484 1.5657 -0.0615 C 0 0 0 0 0 0 1.4996 2.0202 0.1039 C 0 0 0 0 0 0 2.0814 1.5322 1.4421 C 0 0 2 0 0 0 1.5240 2.0570 2.2174 H 0 0 0 0 0 0 3.4850 1.9188 1.5417 N 0 0 0 0 0 0 4.1645 2.3519 2.6243 C 0 0 0 0 0 0 3.5797 2.5448 3.8998 C 0 0 0 0 0 0 4.3727 2.9992 4.9784 C 0 0 0 0 0 0 5.7458 3.2600 4.7813 C 0 0 0 0 0 0 6.2801 3.0506 3.4911 C 0 0 0 0 0 0 6.5952 3.7349 5.8890 N 0 3 0 0 0 0 6.0664 3.8945 6.9824 O 0 0 0 0 0 0 7.7784 3.9415 5.6496 O 0 5 0 0 0 0 1.1277 -3.7488 2.3931 H 0 0 0 0 0 0 2.9111 -2.5640 3.6486 H 0 0 0 0 0 0 3.3569 -0.1908 3.2308 H 0 0 0 0 0 0 -0.2137 -2.5397 0.7033 H 0 0 0 0 0 0 -1.0917 -0.2675 0.0325 H 0 0 0 0 0 0 0.2757 -0.3387 -1.0507 H 0 0 0 0 0 0 -0.3882 1.9767 -0.9731 H 0 0 0 0 0 0 -0.5470 1.9557 0.7655 H 0 0 0 0 0 0 2.0821 1.6273 -0.7314 H 0 0 0 0 0 0 1.5540 3.1081 0.0386 H 0 0 0 0 0 0 4.0063 1.7034 0.7051 H 0 0 0 0 0 0 2.5334 2.3440 4.0859 H 0 0 0 0 0 0 3.9319 3.1459 5.9553 H 0 0 0 0 0 0 7.3242 3.2269 3.2558 H 0 0 0 0 0 0 5.4856 2.6116 2.4784 N 0 3 0 0 0 0 5.9387 2.4841 1.5693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 17 35 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 35 36 1 0 0 0 M CHG 3 18 1 20 -1 35 1 M END > ZINC04030688 > 10_S_12_4_9_11 > 42.6829 > 0.00012071 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC04030688-2378 $$$$ ZINC04031442 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2987 1.3941 0.8552 C 0 0 0 0 0 0 -0.9869 1.7148 0.2244 C 0 0 0 0 0 0 -0.1229 1.0107 -0.5666 C 0 0 0 0 0 0 0.9702 1.8794 -0.8378 C 0 0 0 0 0 0 0.6946 3.0525 -0.1906 C 0 0 0 0 0 0 -0.4997 2.9647 0.4575 O 0 0 0 0 0 0 1.4098 4.3238 -0.0746 C 0 0 0 0 0 0 1.5717 5.1787 -1.2068 C 0 0 0 0 0 0 2.3327 6.3678 -1.0379 C 0 0 0 0 0 0 2.6698 5.9307 1.2800 C 0 0 0 0 0 0 1.9615 4.7074 1.1795 C 0 0 0 0 0 0 1.8140 3.8512 2.3553 C 0 0 0 0 0 0 1.7075 3.1859 3.2932 N 0 0 0 0 0 0 3.2195 6.3957 2.4201 N 0 0 0 0 0 0 2.5766 7.3964 -2.1291 C 0 0 0 0 0 0 1.4278 8.4243 -2.2517 C 0 0 0 0 0 0 0.0149 7.9125 -1.8842 C 0 0 0 0 0 0 -0.6144 6.9021 -2.8626 C 0 0 0 0 0 0 0.3170 5.8469 -3.4907 C 0 0 0 0 0 0 0.9430 4.7762 -2.5611 C 0 0 0 0 0 0 -2.2307 1.4517 1.9417 H 0 0 0 0 0 0 -3.0693 2.0915 0.5264 H 0 0 0 0 0 0 -2.6231 0.3868 0.5924 H 0 0 0 0 0 0 -0.2616 -0.0069 -0.9059 H 0 0 0 0 0 0 1.8475 1.6660 -1.4318 H 0 0 0 0 0 0 3.7141 7.2738 2.4820 H 0 0 0 0 0 0 3.1429 5.8873 3.2941 H 0 0 0 0 0 0 2.7843 6.8898 -3.0688 H 0 0 0 0 0 0 3.5050 7.9331 -1.9277 H 0 0 0 0 0 0 1.4313 8.8748 -3.2453 H 0 0 0 0 0 0 1.6472 9.2421 -1.5641 H 0 0 0 0 0 0 -0.6543 8.7729 -1.8275 H 0 0 0 0 0 0 0.0030 7.5052 -0.8735 H 0 0 0 0 0 0 -1.0554 7.4697 -3.6841 H 0 0 0 0 0 0 -1.4562 6.4066 -2.3765 H 0 0 0 0 0 0 1.0691 6.3421 -4.0994 H 0 0 0 0 0 0 -0.2675 5.3073 -4.2382 H 0 0 0 0 0 0 1.6918 4.2164 -3.1230 H 0 0 0 0 0 0 0.1311 4.0715 -2.3874 H 0 0 0 0 0 0 2.8220 6.6914 0.1781 N 0 3 0 0 0 0 3.3267 7.5785 0.2344 H 0 0 0 0 0 0 1 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 11 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 3 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 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04031442 > 41.4662 > 0.000131272 > 1 > ZINC04031442-2379 $$$$ ZINC04036395 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.0042 3.5293 1.1024 C 0 0 0 0 0 0 4.5778 3.9816 1.0917 C 0 0 0 0 0 0 4.0934 5.2024 1.5005 C 0 0 0 0 0 0 2.3594 5.2941 1.3110 S 0 0 0 0 0 0 2.3678 3.6541 0.6825 C 0 0 0 0 0 0 3.5869 3.1147 0.6267 N 0 0 0 0 0 0 1.1871 3.0386 0.2855 N 0 0 0 0 0 0 1.1549 1.7505 -0.0391 N 0 0 0 0 0 0 0.0381 1.2136 -0.3976 C 0 0 0 0 0 0 -1.2268 1.9274 -0.6588 C 0 0 0 0 0 0 -1.3736 3.1296 -1.3031 C 0 0 0 0 0 0 -2.7293 3.4180 -1.3624 N 0 0 0 0 0 0 -3.1056 4.2470 -1.7985 H 0 0 0 0 0 0 -3.4748 2.4043 -0.7863 C 0 0 0 0 0 0 -2.5343 1.4293 -0.3349 C 0 0 0 0 0 0 -3.0525 0.2710 0.2931 C 0 0 0 0 0 0 -4.4412 0.0933 0.4641 C 0 0 0 0 0 0 -5.3450 1.0730 0.0098 C 0 0 0 0 0 0 -4.8602 2.2350 -0.6188 C 0 0 0 0 0 0 4.8689 6.3550 2.0470 C 0 0 0 0 0 0 6.4137 3.5478 2.1121 H 0 0 0 0 0 0 6.1044 2.5108 0.7259 H 0 0 0 0 0 0 6.6241 4.1726 0.4784 H 0 0 0 0 0 0 0.3292 3.5562 0.4104 H 0 0 0 0 0 0 0.0192 0.1303 -0.5207 H 0 0 0 0 0 0 -0.6221 3.7807 -1.7310 H 0 0 0 0 0 0 -2.3704 -0.4855 0.6507 H 0 0 0 0 0 0 -4.8145 -0.7989 0.9479 H 0 0 0 0 0 0 -6.4086 0.9313 0.1439 H 0 0 0 0 0 0 -5.5505 2.9866 -0.9701 H 0 0 0 0 0 0 4.2157 7.1949 2.2849 H 0 0 0 0 0 0 5.3935 6.0698 2.9591 H 0 0 0 0 0 0 5.6090 6.7001 1.3248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04036395 > 12.0876 > 9.50819e-05 > 1 > ZINC04036395-2380 $$$$ ZINC04039942 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6109 9.3134 -4.6238 C 0 0 0 0 0 0 -0.7048 8.1322 -3.7788 N 0 0 0 0 0 0 -1.1929 8.0592 -2.4881 C 0 0 0 0 0 0 -1.2356 6.9470 -1.8277 N 0 0 0 0 0 0 -1.7754 7.0719 -0.5092 N 0 0 0 0 0 0 -1.0798 6.5510 0.4263 C 0 0 0 0 0 0 0.1903 5.7713 0.3322 C 0 0 0 0 0 0 0.2731 4.5060 -0.3256 C 0 0 0 0 0 0 -0.8518 3.8874 -0.9314 C 0 0 0 0 0 0 -0.7394 2.6387 -1.5716 C 0 0 0 0 0 0 0.5003 1.9785 -1.6156 C 0 0 0 0 0 0 1.6261 2.5695 -1.0156 C 0 0 0 0 0 0 1.5160 3.8203 -0.3724 C 0 0 0 0 0 0 2.6555 4.3793 0.2306 C 0 0 0 0 0 0 2.5709 5.6129 0.8938 C 0 0 0 0 0 0 1.3441 6.3177 0.9571 C 0 0 0 0 0 0 1.2178 7.5294 1.6118 O 0 0 0 0 0 0 2.3823 8.1535 2.1326 C 0 0 0 0 0 0 -1.7598 9.6644 -1.8029 S 0 0 0 0 0 0 -0.1875 9.0477 -5.5928 H 0 0 0 0 0 0 -1.5965 9.7483 -4.7956 H 0 0 0 0 0 0 0.0348 10.0665 -4.1699 H 0 0 0 0 0 0 -0.3817 7.2719 -4.1971 H 0 0 0 0 0 0 -1.4287 6.6969 1.4517 H 0 0 0 0 0 0 -1.8204 4.3657 -0.9266 H 0 0 0 0 0 0 -1.6087 2.1911 -2.0312 H 0 0 0 0 0 0 0.5871 1.0203 -2.1071 H 0 0 0 0 0 0 2.5751 2.0544 -1.0491 H 0 0 0 0 0 0 3.6014 3.8588 0.1965 H 0 0 0 0 0 0 3.4695 5.9950 1.3520 H 0 0 0 0 0 0 2.8303 7.5594 2.9301 H 0 0 0 0 0 0 3.1228 8.3333 1.3521 H 0 0 0 0 0 0 2.1109 9.1202 2.5566 H 0 0 0 0 0 0 -1.4907 10.3995 -2.8813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04039942 > 24.3866 > 0.000108111 > 1 > ZINC04039942-2381 $$$$ ZINC04045166 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.4670 1.5153 1.0499 C 0 0 0 0 0 0 -0.3732 0.9783 0.0569 C 0 0 0 0 0 0 -0.9501 1.8258 -0.9077 C 0 0 0 0 0 0 -0.6827 3.2099 -0.8754 C 0 0 0 0 0 0 0.1688 3.7568 0.1107 C 0 0 0 0 0 0 0.7361 2.8971 1.0820 C 0 0 0 0 0 0 0.3735 5.1643 0.0903 N 0 0 0 0 0 0 1.3695 5.8944 0.6236 C 0 0 0 0 0 0 2.2982 5.4126 1.2695 O 0 0 0 0 0 0 1.3098 7.4261 0.4122 C 0 0 0 0 0 0 0.4091 7.9144 -0.7659 C 0 0 0 0 0 0 0.2719 9.4533 -0.6950 C 0 0 0 0 0 0 1.6649 10.1043 -0.8325 C 0 0 0 0 0 0 2.2835 9.7145 -2.1918 C 0 0 0 0 0 0 2.4202 8.1790 -2.2691 C 0 0 0 0 0 0 1.0253 7.5315 -2.1359 C 0 0 0 0 0 0 3.3352 7.6863 -1.1270 C 0 0 0 0 0 0 2.7138 8.0750 0.2371 C 0 0 0 0 0 0 2.5806 9.6134 0.3090 C 0 0 0 0 0 0 -1.7532 1.3148 -1.8519 N 0 0 0 0 0 0 0.9056 0.8666 1.7934 H 0 0 0 0 0 0 -0.5702 -0.0838 0.0486 H 0 0 0 0 0 0 -1.1301 3.8560 -1.6158 H 0 0 0 0 0 0 1.3744 3.2761 1.8665 H 0 0 0 0 0 0 -0.2760 5.6934 -0.4672 H 0 0 0 0 0 0 0.8824 7.8016 1.3431 H 0 0 0 0 0 0 -0.5915 7.4896 -0.6824 H 0 0 0 0 0 0 -0.3896 9.8117 -1.4850 H 0 0 0 0 0 0 -0.1908 9.7505 0.2472 H 0 0 0 0 0 0 1.5666 11.1892 -0.7772 H 0 0 0 0 0 0 3.2592 10.1872 -2.3125 H 0 0 0 0 0 0 1.6626 10.0816 -3.0101 H 0 0 0 0 0 0 2.8591 7.9028 -3.2288 H 0 0 0 0 0 0 0.3787 7.8691 -2.9471 H 0 0 0 0 0 0 1.1063 6.4499 -2.2473 H 0 0 0 0 0 0 4.3286 8.1262 -1.2245 H 0 0 0 0 0 0 3.4792 6.6068 -1.1918 H 0 0 0 0 0 0 3.3773 7.7460 1.0387 H 0 0 0 0 0 0 2.1760 9.9139 1.2765 H 0 0 0 0 0 0 3.5634 10.0806 0.2322 H 0 0 0 0 0 0 -1.8528 0.3153 -1.9573 H 0 0 0 0 0 0 -2.0630 1.8725 -2.6341 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 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 18 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC04045166 > 42.0332 > 0.000126005 > 1 > ZINC04045166-2382 $$$$ ZINC04045945 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1829 1.2163 0.0273 C 0 0 0 0 0 0 -0.5920 1.6291 1.2873 C 0 0 2 0 0 0 -0.6684 2.7183 1.2841 H 0 0 0 0 0 0 0.1445 1.2047 2.5611 C 0 0 0 0 0 0 -0.5652 1.7280 3.8115 C 0 0 0 0 0 0 -2.0845 1.6326 3.7454 C 0 0 0 0 0 0 -2.8090 1.2950 2.5746 C 0 0 0 0 0 0 -4.2439 1.2487 2.6241 C 0 0 0 0 0 0 -5.1362 0.8026 1.5133 C 0 0 0 0 0 0 -4.7542 -0.0352 0.4344 C 0 0 0 0 0 0 -5.6571 -0.3813 -0.5858 C 0 0 0 0 0 0 -6.9831 0.0721 -0.5384 C 0 0 0 0 0 0 -7.4216 0.8420 0.5614 C 0 0 0 0 0 0 -6.5010 1.1799 1.5796 C 0 0 0 0 0 0 -7.0147 1.8185 2.6798 O 0 0 0 0 0 0 -6.3715 1.8912 3.8572 C 0 0 0 0 0 0 -6.9804 2.1858 4.8873 O 0 0 0 0 0 0 -4.8777 1.6966 3.8230 C 0 0 0 0 0 0 -4.0813 2.0101 4.9651 C 0 0 0 0 0 0 -4.5661 2.3989 6.1600 N 0 0 0 0 0 0 -8.7203 1.2773 0.7208 O 0 0 0 0 0 0 -9.6719 0.9597 -0.2859 C 0 0 0 0 0 0 -2.0125 1.0400 1.2916 C 0 0 0 0 0 0 0.3106 0.1346 -0.0321 H 0 0 0 0 0 0 1.1768 1.6657 0.0106 H 0 0 0 0 0 0 -0.3322 1.5391 -0.8784 H 0 0 0 0 0 0 0.1870 0.1149 2.6006 H 0 0 0 0 0 0 1.1797 1.5496 2.5521 H 0 0 0 0 0 0 -0.1933 1.1980 4.6897 H 0 0 0 0 0 0 -0.3041 2.7787 3.9479 H 0 0 0 0 0 0 -3.7731 -0.4646 0.3537 H 0 0 0 0 0 0 -5.3347 -1.0082 -1.4061 H 0 0 0 0 0 0 -7.6506 -0.2134 -1.3381 H 0 0 0 0 0 0 -5.5730 2.4832 6.2885 H 0 0 0 0 0 0 -4.0016 2.6271 6.9642 H 0 0 0 0 0 0 -9.3893 1.3822 -1.2512 H 0 0 0 0 0 0 -9.8026 -0.1186 -0.3867 H 0 0 0 0 0 0 -10.6387 1.3830 -0.0132 H 0 0 0 0 0 0 -2.5488 1.4432 0.4318 H 0 0 0 0 0 0 -1.9167 -0.0387 1.1672 H 0 0 0 0 0 0 -2.7403 1.9442 4.8755 N 0 3 0 0 0 0 -2.1617 2.1800 5.6841 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 18 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 21 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 1 0 0 0 19 20 1 0 0 0 19 41 2 0 0 0 20 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 23 39 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04045945 > 2_R_23_4_1_3 > 49.2821 > 0.000101543 > 1 > 2_R_23_4_1_3 > 2_R_23_4_1_3 > ZINC04045945-2383 $$$$ ZINC04045947 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1603 -1.8808 9.1820 C 0 0 0 0 0 0 0.1044 -0.7958 8.9248 C 0 0 1 0 0 0 -0.8677 -1.2899 8.8678 H 0 0 0 0 0 0 0.0577 0.2217 10.0682 C 0 0 0 0 0 0 -1.0794 1.2261 9.8698 C 0 0 0 0 0 0 -1.2459 1.6945 8.4294 C 0 0 0 0 0 0 -0.5709 1.1186 7.3238 C 0 0 0 0 0 0 -0.8157 1.6324 6.0048 C 0 0 0 0 0 0 -0.1021 1.2100 4.7632 C 0 0 0 0 0 0 1.1769 0.5987 4.7145 C 0 0 0 0 0 0 1.7608 0.2068 3.4975 C 0 0 0 0 0 0 1.0969 0.4481 2.2862 C 0 0 0 0 0 0 -0.1417 1.1265 2.2890 C 0 0 0 0 0 0 -0.7143 1.5150 3.5217 C 0 0 0 0 0 0 -1.8514 2.2795 3.4527 O 0 0 0 0 0 0 -2.3109 3.0118 4.4813 C 0 0 0 0 0 0 -3.1319 3.9115 4.2933 O 0 0 0 0 0 0 -1.8498 2.6062 5.8573 C 0 0 0 0 0 0 -2.4779 3.1472 7.0191 C 0 0 0 0 0 0 -3.4309 4.0988 7.0080 N 0 0 0 0 0 0 -0.8336 1.4600 1.1436 O 0 0 0 0 0 0 -0.2895 1.0810 -0.1134 C 0 0 0 0 0 0 0.3600 -0.0668 7.5951 C 0 0 0 0 0 0 0.9545 -2.4197 10.1079 H 0 0 0 0 0 0 1.1764 -2.6169 8.3772 H 0 0 0 0 0 0 2.1624 -1.4578 9.2641 H 0 0 0 0 0 0 1.0081 0.7567 10.1068 H 0 0 0 0 0 0 -0.0517 -0.2743 11.0340 H 0 0 0 0 0 0 -0.9274 2.0826 10.5283 H 0 0 0 0 0 0 -2.0163 0.7589 10.1775 H 0 0 0 0 0 0 1.7707 0.4271 5.5928 H 0 0 0 0 0 0 2.7303 -0.2728 3.4903 H 0 0 0 0 0 0 1.5746 0.1350 1.3695 H 0 0 0 0 0 0 -3.8791 4.4751 7.8296 H 0 0 0 0 0 0 -3.7464 4.4812 6.1182 H 0 0 0 0 0 0 -0.1885 -0.0021 -0.1957 H 0 0 0 0 0 0 0.6802 1.5495 -0.2871 H 0 0 0 0 0 0 -0.9591 1.4091 -0.9086 H 0 0 0 0 0 0 0.2815 -0.7966 6.7884 H 0 0 0 0 0 0 1.3821 0.3113 7.6238 H 0 0 0 0 0 0 -2.1341 2.6831 8.2344 N 0 3 0 0 0 0 -2.5882 3.0549 9.0709 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 18 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 21 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 1 0 0 0 19 20 1 0 0 0 19 41 2 0 0 0 20 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 23 39 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04045947 > 2_S_23_4_1_3 > 49.2821 > 0.000147778 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC04045947-2384 $$$$ ZINC04046285 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.6855 1.7509 1.2687 C 0 0 0 0 0 0 0.0842 0.9815 0.3739 C 0 0 0 0 0 0 0.8151 1.6120 -0.6531 C 0 0 0 0 0 0 0.7682 3.0137 -0.7886 C 0 0 0 0 0 0 -0.0195 3.7819 0.0937 C 0 0 0 0 0 0 -0.7332 3.1520 1.1336 C 0 0 0 0 0 0 -0.0557 5.1838 -0.0354 N 0 0 0 0 0 0 -0.9038 6.0044 -0.7773 C 0 0 0 0 0 0 -0.4306 7.2567 -0.4840 C 0 0 0 0 0 0 0.6445 7.1547 0.3913 N 0 0 0 0 0 0 0.8591 5.9078 0.6526 N 0 0 0 0 0 0 -2.0512 5.5813 -1.6733 C 0 0 0 0 0 0 -3.1391 4.8025 -0.8848 C 0 0 0 0 0 0 -4.3117 4.4022 -1.8065 C 0 0 0 0 0 0 -4.9653 5.6671 -2.3962 C 0 0 0 0 0 0 -3.9118 6.4411 -3.2122 C 0 0 0 0 0 0 -2.7371 6.8346 -2.2926 C 0 0 0 0 0 0 -3.3894 5.5584 -4.3623 C 0 0 0 0 0 0 -2.7396 4.2939 -3.7676 C 0 0 0 0 0 0 -3.7863 3.5088 -2.9497 C 0 0 0 0 0 0 -1.5634 4.6939 -2.8506 C 0 0 0 0 0 0 1.5518 0.8776 -1.4982 N 0 0 0 0 0 0 -1.2383 1.2653 2.0593 H 0 0 0 0 0 0 0.1098 -0.0926 0.4879 H 0 0 0 0 0 0 1.3231 3.5132 -1.5692 H 0 0 0 0 0 0 -1.3205 3.7456 1.8197 H 0 0 0 0 0 0 -0.7720 8.2225 -0.8278 H 0 0 0 0 0 0 -2.7262 3.8975 -0.4461 H 0 0 0 0 0 0 -3.5060 5.4057 -0.0533 H 0 0 0 0 0 0 -5.0526 3.8495 -1.2277 H 0 0 0 0 0 0 -5.3647 6.2948 -1.5984 H 0 0 0 0 0 0 -5.8125 5.3974 -3.0284 H 0 0 0 0 0 0 -4.3659 7.3423 -3.6260 H 0 0 0 0 0 0 -3.1045 7.4925 -1.5035 H 0 0 0 0 0 0 -2.0137 7.4166 -2.8656 H 0 0 0 0 0 0 -4.2054 5.2865 -5.0334 H 0 0 0 0 0 0 -2.6658 6.1087 -4.9655 H 0 0 0 0 0 0 -2.3676 3.6643 -4.5768 H 0 0 0 0 0 0 -3.3444 2.5967 -2.5455 H 0 0 0 0 0 0 -4.6092 3.1922 -3.5920 H 0 0 0 0 0 0 -0.8011 5.2190 -3.4276 H 0 0 0 0 0 0 -1.0940 3.7849 -2.4826 H 0 0 0 0 0 0 1.6951 -0.1097 -1.3411 H 0 0 0 0 0 0 2.1824 1.3143 -2.1556 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 7 1 0 0 0 6 26 1 0 0 0 7 11 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 27 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC04046285 > 40.2537 > 9.53436e-05 > 1 > ZINC04046285-2385 $$$$ ZINC04052857 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.9668 -0.2101 -4.9598 C 0 0 0 0 0 0 -0.4564 0.1482 -4.5257 C 0 0 0 0 0 0 -0.8797 -0.7812 -3.5457 O 0 0 0 0 0 0 -1.9857 -0.5325 -2.8334 C 0 0 0 0 0 0 -2.7486 0.4198 -2.9956 O 0 0 0 0 0 0 -2.2204 -1.5609 -1.7328 C 0 0 0 0 0 0 -1.6129 -1.1354 -0.3749 C 0 0 1 0 0 0 -2.0816 -0.1848 -0.1238 H 0 0 0 0 0 0 -1.9824 -2.0392 0.8064 C 0 0 0 0 0 0 -1.5671 -1.6685 2.1047 C 0 0 0 0 0 0 -1.8843 -2.4685 3.2189 C 0 0 0 0 0 0 -2.6260 -3.6521 3.0471 C 0 0 0 0 0 0 -3.0489 -4.0310 1.7591 C 0 0 0 0 0 0 -2.7301 -3.2305 0.6448 C 0 0 0 0 0 0 -2.9276 -4.4155 4.1051 N 0 0 0 0 0 0 -0.1554 -0.9211 -0.4499 N 0 0 0 0 0 0 0.8342 -1.9033 -0.5577 C 0 0 0 0 0 0 2.0439 -1.2738 -0.6292 C 0 0 0 0 0 0 1.8180 0.1229 -0.5611 C 0 0 0 0 0 0 0.4730 0.3266 -0.4495 C 0 0 0 0 0 0 -0.2671 1.6227 -0.3431 C 0 0 0 0 0 0 0.5581 -3.3737 -0.5751 C 0 0 0 0 0 0 1.3333 0.4904 -5.7097 H 0 0 0 0 0 0 1.6494 -0.1805 -4.1095 H 0 0 0 0 0 0 1.0062 -1.2123 -5.3865 H 0 0 0 0 0 0 -1.1377 0.1233 -5.3770 H 0 0 0 0 0 0 -0.4739 1.1601 -4.1173 H 0 0 0 0 0 0 -1.8279 -2.5210 -2.0591 H 0 0 0 0 0 0 -3.2987 -1.6774 -1.6298 H 0 0 0 0 0 0 -0.9877 -0.7673 2.2459 H 0 0 0 0 0 0 -1.5501 -2.1638 4.1997 H 0 0 0 0 0 0 -3.6198 -4.9362 1.6133 H 0 0 0 0 0 0 -3.0661 -3.5549 -0.3276 H 0 0 0 0 0 0 -3.3781 -5.3122 3.9959 H 0 0 0 0 0 0 -2.5556 -4.2105 5.0209 H 0 0 0 0 0 0 3.0002 -1.7691 -0.7171 H 0 0 0 0 0 0 2.5680 0.9003 -0.5888 H 0 0 0 0 0 0 -0.8135 1.6864 0.5980 H 0 0 0 0 0 0 0.4233 2.4655 -0.3786 H 0 0 0 0 0 0 -0.9738 1.7452 -1.1637 H 0 0 0 0 0 0 -0.1500 -3.6446 -1.3550 H 0 0 0 0 0 0 1.4745 -3.9328 -0.7640 H 0 0 0 0 0 0 0.1678 -3.7115 0.3848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC04052857 > 7_S_16_9_6_8 > -3.07176 > 8.43053e-05 > 1 > 7_S_16_9_6_8 > 7_S_16_9_6_8 > ZINC04052857-2386 $$$$ ZINC04053914 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -9.7930 2.5912 0.2672 C 0 0 0 0 0 0 -8.3078 2.5840 0.0374 C 0 0 0 0 0 0 -7.3024 3.4847 0.4961 C 0 0 0 0 0 0 -6.1240 3.0009 -0.0099 C 0 0 0 0 0 0 -6.4446 1.8505 -0.7163 N 0 0 0 0 0 0 -7.7766 1.6070 -0.6876 N 0 0 0 0 0 0 -5.5997 0.9396 -1.4644 C 0 0 0 0 0 0 -4.8019 3.5342 0.1852 C 0 0 0 0 0 0 -3.6089 2.9176 0.1328 C 0 0 0 0 0 0 -2.3889 3.5488 0.3249 N 0 0 0 0 0 0 -1.1540 3.0751 0.0540 C 0 0 0 0 0 0 -0.0441 3.8426 0.4663 C 0 0 0 0 0 0 1.2689 3.4029 0.2078 C 0 0 0 0 0 0 1.4849 2.1896 -0.4717 C 0 0 0 0 0 0 0.3850 1.4196 -0.8935 C 0 0 0 0 0 0 -0.9282 1.8591 -0.6342 C 0 0 0 0 0 0 -7.5208 4.6703 1.3454 N 0 3 0 0 0 0 -6.5589 5.1868 1.9027 O 0 0 0 0 0 0 -8.6685 5.0854 1.4629 O 0 5 0 0 0 0 -10.2550 3.4616 -0.1984 H 0 0 0 0 0 0 -10.2690 1.7025 -0.1485 H 0 0 0 0 0 0 -10.0238 2.6211 1.3320 H 0 0 0 0 0 0 -5.0899 0.2643 -0.7777 H 0 0 0 0 0 0 -6.2001 0.3475 -2.1564 H 0 0 0 0 0 0 -4.8647 1.5013 -2.0410 H 0 0 0 0 0 0 -4.7761 4.5965 0.3749 H 0 0 0 0 0 0 -3.5397 1.8572 -0.0476 H 0 0 0 0 0 0 -2.4131 4.4911 0.6890 H 0 0 0 0 0 0 -0.1886 4.7757 0.9908 H 0 0 0 0 0 0 2.1105 3.9976 0.5318 H 0 0 0 0 0 0 2.4919 1.8514 -0.6711 H 0 0 0 0 0 0 0.5471 0.4903 -1.4199 H 0 0 0 0 0 0 -1.7465 1.2499 -0.9835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04053914 > 17.7402 > 0.000174069 > 1 > ZINC04053914-2387 $$$$ ZINC04054541 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.2168 3.4641 0.2369 C 0 0 0 0 0 0 1.8320 2.8387 0.2374 C 0 0 0 0 0 0 0.7114 3.6952 0.3058 C 0 0 0 0 0 0 -0.6006 3.1782 0.3053 C 0 0 0 0 0 0 -0.7868 1.7846 0.2479 C 0 0 0 0 0 0 0.3233 0.9236 0.1795 C 0 0 0 0 0 0 1.6411 1.4329 0.1720 C 0 0 0 0 0 0 2.8103 0.4490 0.0946 C 0 0 0 0 0 0 2.8473 -0.4750 1.3216 C 0 0 0 0 0 0 2.7831 -0.3515 -1.2166 C 0 0 0 0 0 0 -1.6808 3.9783 0.3833 N 0 0 0 0 0 0 -1.9840 5.2516 -0.0768 C 0 0 0 0 0 0 -1.1388 6.0710 -0.7015 N 0 0 0 0 0 0 -1.7423 7.2839 -1.0461 C 0 0 0 0 0 0 -3.0613 7.3728 -0.6728 C 0 0 0 0 0 0 -3.5947 5.9172 0.1332 S 0 0 0 0 0 0 -3.9248 8.4866 -0.8925 N 0 3 0 0 0 0 -3.4620 9.4680 -1.4639 O 0 0 0 0 0 0 -5.0836 8.4076 -0.5003 O 0 5 0 0 0 0 3.7521 3.2062 -0.6771 H 0 0 0 0 0 0 3.1641 4.5518 0.2920 H 0 0 0 0 0 0 3.7935 3.1175 1.0948 H 0 0 0 0 0 0 0.8644 4.7625 0.3636 H 0 0 0 0 0 0 -1.7793 1.3592 0.2484 H 0 0 0 0 0 0 0.1548 -0.1416 0.1313 H 0 0 0 0 0 0 3.7514 0.9947 0.0971 H 0 0 0 0 0 0 3.7141 -1.1355 1.2898 H 0 0 0 0 0 0 2.9106 0.1061 2.2422 H 0 0 0 0 0 0 1.9580 -1.1018 1.3863 H 0 0 0 0 0 0 2.8008 0.3166 -2.0784 H 0 0 0 0 0 0 3.6489 -1.0095 -1.2932 H 0 0 0 0 0 0 1.8902 -0.9714 -1.2969 H 0 0 0 0 0 0 -2.4991 3.4932 0.7157 H 0 0 0 0 0 0 -1.1599 8.0356 -1.5590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04054541 > -22.4215 > 5.57642e-05 > 1 > ZINC04054541-2388 $$$$ ZINC04059952 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.5382 9.1678 -7.1813 C 0 0 0 0 0 0 -2.7440 7.9723 -7.9030 C 0 0 0 0 0 0 -2.5289 6.7199 -7.2877 C 0 0 0 0 0 0 -2.1060 6.6466 -5.9452 C 0 0 0 0 0 0 -1.9047 7.8674 -5.2360 C 0 0 0 0 0 0 -2.1153 9.1207 -5.8375 C 0 0 0 0 0 0 -1.5018 7.4591 -3.9769 N 0 0 0 0 0 0 -1.2582 8.0330 -3.1890 H 0 0 0 0 0 0 -1.4822 6.1120 -3.9867 C 0 0 0 0 0 0 -1.8358 5.5521 -5.1455 N 0 0 0 0 0 0 -1.0936 5.3804 -2.8096 C 0 0 0 0 0 0 -0.9691 4.1004 -2.7906 N 0 0 0 0 0 0 -0.6058 3.5195 -1.6172 N 0 0 0 0 0 0 -0.4613 2.1975 -1.4428 C 0 0 0 0 0 0 -0.5559 1.3786 -2.3548 O 0 0 0 0 0 0 -0.0672 1.8087 -0.0552 C 0 0 0 0 0 0 -1.0002 2.0019 1.1451 C 0 0 2 0 0 0 -0.4967 2.2537 2.0766 H 0 0 0 0 0 0 -0.7275 0.6094 0.5987 C 0 0 1 0 0 0 -0.0260 -0.0070 1.1576 H 0 0 0 0 0 0 -1.8749 -0.2247 0.0291 C 0 0 0 0 0 0 -3.1588 0.5693 -0.2672 C 0 0 0 0 0 0 -3.4970 1.5231 0.8828 C 0 0 0 0 0 0 -2.4083 2.5908 1.0593 C 0 0 0 0 0 0 -2.7062 10.1216 -7.6642 H 0 0 0 0 0 0 -3.0682 8.0143 -8.9339 H 0 0 0 0 0 0 -2.6837 5.8018 -7.8331 H 0 0 0 0 0 0 -1.9578 10.0351 -5.2865 H 0 0 0 0 0 0 -0.9048 5.9548 -1.9019 H 0 0 0 0 0 0 -0.4802 4.1310 -0.8272 H 0 0 0 0 0 0 1.0028 1.8835 0.1278 H 0 0 0 0 0 0 -1.5324 -0.7444 -0.8671 H 0 0 0 0 0 0 -2.1089 -1.0005 0.7588 H 0 0 0 0 0 0 -3.0579 1.1297 -1.1972 H 0 0 0 0 0 0 -3.9833 -0.1256 -0.4308 H 0 0 0 0 0 0 -4.4579 2.0042 0.6968 H 0 0 0 0 0 0 -3.6115 0.9537 1.8064 H 0 0 0 0 0 0 -2.6060 3.1566 1.9705 H 0 0 0 0 0 0 -2.4673 3.3116 0.2458 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 9 1 0 0 0 9 10 2 0 0 0 9 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 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 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 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04059952 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > 41.0648 > 0.000122629 > 1 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > ZINC04059952-2389 $$$$ ZINC04059952 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.6046 8.9787 -7.2806 C 0 0 0 0 0 0 -2.6934 7.7298 -7.9314 C 0 0 0 0 0 0 -2.4115 6.5238 -7.2537 C 0 0 0 0 0 0 -2.0434 6.6324 -5.9165 C 0 0 0 0 0 0 -1.9540 7.8847 -5.2623 C 0 0 0 0 0 0 -2.2300 9.0786 -5.9226 C 0 0 0 0 0 0 -1.5642 7.6285 -3.9462 N 0 0 0 0 0 0 -1.4095 8.3096 -3.2139 H 0 0 0 0 0 0 -1.4206 6.2841 -3.7970 C 0 0 0 0 0 0 -1.0232 5.5787 -2.5730 C 0 0 0 0 0 0 -0.9358 4.2997 -2.6035 N 0 0 0 0 0 0 -0.5706 3.6269 -1.4830 N 0 0 0 0 0 0 -0.4933 2.2882 -1.4396 C 0 0 0 0 0 0 -0.6823 1.5894 -2.4343 O 0 0 0 0 0 0 -0.0666 1.7314 -0.1214 C 0 0 0 0 0 0 -0.9345 1.8496 1.1358 C 0 0 2 0 0 0 -0.3785 1.9649 2.0647 H 0 0 0 0 0 0 -0.7761 0.5107 0.4330 C 0 0 1 0 0 0 -0.0950 -0.2040 0.8919 H 0 0 0 0 0 0 -1.9980 -0.1864 -0.1649 C 0 0 0 0 0 0 -3.2391 0.7101 -0.3152 C 0 0 0 0 0 0 -3.4659 1.5537 0.9432 C 0 0 0 0 0 0 -2.3037 2.5279 1.1819 C 0 0 0 0 0 0 -2.8302 9.8793 -7.8402 H 0 0 0 0 0 0 -2.9847 7.6988 -8.9751 H 0 0 0 0 0 0 -2.4843 5.5741 -7.7677 H 0 0 0 0 0 0 -2.1685 10.0469 -5.4439 H 0 0 0 0 0 0 -0.8101 6.1437 -1.6640 H 0 0 0 0 0 0 -0.3802 4.1572 -0.6450 H 0 0 0 0 0 0 1.0128 1.7194 0.0172 H 0 0 0 0 0 0 -1.7273 -0.6318 -1.1234 H 0 0 0 0 0 0 -2.2520 -1.0186 0.4929 H 0 0 0 0 0 0 -3.1437 1.3574 -1.1867 H 0 0 0 0 0 0 -4.1124 0.0849 -0.5057 H 0 0 0 0 0 0 -4.4019 2.1072 0.8590 H 0 0 0 0 0 0 -3.5778 0.8944 1.8057 H 0 0 0 0 0 0 -2.4267 2.9949 2.1601 H 0 0 0 0 0 0 -2.3486 3.3399 0.4592 H 0 0 0 0 0 0 -1.7050 5.6661 -4.9734 N 0 3 0 0 0 0 -1.6598 4.6574 -5.0844 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 39 1 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 1 0 0 0 9 39 2 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 30 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 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 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04059952 > 16_S_15_18_23_17 > 18_R_15_16_20_19 > 57.4259 > 6.67977e-05 > 1 > 16_S_15_18_23_17 > 18_R_15_16_20_19 > 16_S_15_18_23_17 > 18_R_15_16_20_19 > ZINC04059952-2390 $$$$ ZINC04066451 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.9259 -2.7507 7.1811 C 0 0 0 0 0 0 -2.1740 -3.8888 7.9713 C 0 0 0 0 0 0 -2.0786 -5.1706 7.3989 C 0 0 0 0 0 0 -1.7357 -5.2988 6.0413 C 0 0 0 0 0 0 -1.4778 -4.1645 5.2124 C 0 0 0 0 0 0 -1.5825 -2.8889 5.8202 C 0 0 0 0 0 0 -1.1621 -4.6731 3.9007 C 0 0 0 0 0 0 -1.2278 -6.0409 3.9426 C 0 0 0 0 0 0 -1.5734 -6.4108 5.2338 N 0 0 0 0 0 0 -1.6880 -7.3683 5.5316 H 0 0 0 0 0 0 -0.8245 -3.8986 2.7015 C 0 0 0 0 0 0 -0.7715 -2.6164 2.7155 N 0 0 0 0 0 0 -0.4557 -1.9903 1.5582 N 0 0 0 0 0 0 -0.4041 -0.6579 1.4177 C 0 0 0 0 0 0 -0.5574 0.1268 2.3529 O 0 0 0 0 0 0 -0.0404 -0.2052 0.0413 C 0 0 0 0 0 0 -0.9613 -0.4288 -1.1629 C 0 0 2 0 0 0 -0.4440 -0.6219 -2.1008 H 0 0 0 0 0 0 -0.7820 0.9639 -0.5795 C 0 0 1 0 0 0 -0.1252 1.6409 -1.1224 H 0 0 0 0 0 0 -1.9819 1.7028 0.0128 C 0 0 0 0 0 0 -3.2084 0.8161 0.2888 C 0 0 0 0 0 0 -3.4841 -0.1280 -0.8857 C 0 0 0 0 0 0 -2.3258 -1.1142 -1.0913 C 0 0 0 0 0 0 -1.9980 -1.7637 7.6170 H 0 0 0 0 0 0 -2.4367 -3.7758 9.0139 H 0 0 0 0 0 0 -2.2682 -6.0452 8.0017 H 0 0 0 0 0 0 -1.3947 -2.0052 5.2263 H 0 0 0 0 0 0 -1.0584 -6.7742 3.1662 H 0 0 0 0 0 0 -0.6170 -4.4503 1.7834 H 0 0 0 0 0 0 -0.2913 -2.5797 0.7582 H 0 0 0 0 0 0 1.0316 -0.2040 -0.1448 H 0 0 0 0 0 0 -1.6732 2.2210 0.9219 H 0 0 0 0 0 0 -2.2699 2.4797 -0.6962 H 0 0 0 0 0 0 -3.0674 0.2391 1.2033 H 0 0 0 0 0 0 -4.0777 1.4487 0.4713 H 0 0 0 0 0 0 -4.4094 -0.6784 -0.7116 H 0 0 0 0 0 0 -3.6395 0.4562 -1.7939 H 0 0 0 0 0 0 -2.4868 -1.6682 -2.0169 H 0 0 0 0 0 0 -2.3330 -1.8590 -0.2973 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 9 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 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 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04066451 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > 38.929 > 0.000122787 > 1 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > 17_S_16_19_24_18 > 19_R_16_17_21_20 > ZINC04066451-2391 $$$$ ZINC04073094 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.5350 0.4734 0.3767 C 0 0 0 0 0 0 -3.0554 0.7231 -0.0162 C 0 0 0 0 0 0 -2.7966 -0.0976 -1.3010 C 0 0 0 0 0 0 -2.1934 0.2103 1.1575 C 0 0 0 0 0 0 -2.8242 2.2541 -0.2343 C 0 0 0 0 0 0 -3.8045 2.9964 -0.1299 O 0 0 0 0 0 0 -1.4876 2.8498 -0.5339 C 0 0 0 0 0 0 -1.2337 4.1099 -0.1067 C 0 0 0 0 0 0 -0.0151 4.9179 -0.2910 C 0 0 0 0 0 0 1.2881 4.3869 -0.1615 C 0 0 0 0 0 0 2.4182 5.2004 -0.3731 C 0 0 0 0 0 0 2.2575 6.5557 -0.7158 C 0 0 0 0 0 0 0.9643 7.0961 -0.8416 C 0 0 0 0 0 0 -0.1638 6.2799 -0.6291 C 0 0 0 0 0 0 -0.5509 2.0733 -1.3424 C 0 0 0 0 0 0 0.3940 1.2569 -0.8552 N 0 0 0 0 0 0 1.1410 0.6543 -1.8624 C 0 0 0 0 0 0 0.7582 1.0074 -3.1269 C 0 0 0 0 0 0 -0.5705 2.1340 -3.1034 S 0 0 0 0 0 0 2.1466 -0.2063 -1.5547 O 0 0 0 0 0 0 -5.2186 0.7825 -0.4159 H 0 0 0 0 0 0 -4.7293 -0.5807 0.5762 H 0 0 0 0 0 0 -4.8122 1.0241 1.2774 H 0 0 0 0 0 0 -1.7406 -0.3072 -1.4603 H 0 0 0 0 0 0 -3.2872 -1.0703 -1.2566 H 0 0 0 0 0 0 -3.1775 0.4113 -2.1878 H 0 0 0 0 0 0 -2.3647 0.7977 2.0609 H 0 0 0 0 0 0 -2.4298 -0.8269 1.3965 H 0 0 0 0 0 0 -1.1272 0.2468 0.9478 H 0 0 0 0 0 0 -2.0057 4.6143 0.4589 H 0 0 0 0 0 0 1.4392 3.3585 0.1252 H 0 0 0 0 0 0 3.4092 4.7834 -0.2677 H 0 0 0 0 0 0 3.1242 7.1802 -0.8781 H 0 0 0 0 0 0 0.8362 8.1364 -1.1033 H 0 0 0 0 0 0 -1.1515 6.7055 -0.7359 H 0 0 0 0 0 0 1.1795 0.6767 -4.0639 H 0 0 0 0 0 0 2.1850 -0.2492 -0.6116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04073094 > 8.52717 > 7.78381e-05 > 1 > ZINC04073094-2392 $$$$ ZINC04091645 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 5.5642 2.4755 0.5756 C 0 0 0 0 0 0 5.8786 2.0216 -0.8626 C 0 0 0 0 0 0 7.0787 1.0606 -0.8693 C 0 0 0 0 0 0 4.6598 1.3861 -1.5720 C 0 0 0 0 0 0 3.5170 2.3735 -1.8396 C 0 0 0 0 0 0 3.7421 3.3377 -2.5661 O 0 0 0 0 0 0 2.3482 2.0737 -1.2291 N 0 0 0 0 0 0 1.1291 2.6866 -1.2409 C 0 0 0 0 0 0 0.6628 4.0641 -2.0775 S 0 0 0 0 0 0 0.3120 1.9846 -0.4051 N 0 0 0 0 0 0 -1.0770 2.1653 -0.1652 C 0 0 0 0 0 0 -1.5220 2.2736 1.1678 C 0 0 0 0 0 0 -2.8967 2.4043 1.4483 C 0 0 0 0 0 0 -3.8510 2.4108 0.4040 C 0 0 0 0 0 0 -3.3987 2.2764 -0.9291 C 0 0 0 0 0 0 -2.0251 2.1450 -1.2126 C 0 0 0 0 0 0 -5.2923 2.5477 0.7012 N 0 3 0 0 0 0 -6.0821 2.5304 -0.2373 O 0 0 0 0 0 0 -5.6319 2.6630 1.8747 O 0 5 0 0 0 0 5.2475 1.6403 1.2009 H 0 0 0 0 0 0 6.4429 2.9214 1.0437 H 0 0 0 0 0 0 4.7779 3.2312 0.5986 H 0 0 0 0 0 0 6.1737 2.9078 -1.4293 H 0 0 0 0 0 0 7.3540 0.7791 -1.8866 H 0 0 0 0 0 0 7.9560 1.5231 -0.4151 H 0 0 0 0 0 0 6.8638 0.1451 -0.3172 H 0 0 0 0 0 0 4.3038 0.5235 -1.0082 H 0 0 0 0 0 0 4.9693 1.0024 -2.5452 H 0 0 0 0 0 0 2.4126 1.2373 -0.6799 H 0 0 0 0 0 0 0.7451 1.3081 0.2005 H 0 0 0 0 0 0 -0.8144 2.2748 1.9843 H 0 0 0 0 0 0 -3.2210 2.5021 2.4744 H 0 0 0 0 0 0 -4.1085 2.2752 -1.7439 H 0 0 0 0 0 0 -1.7045 2.0411 -2.2398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04091645 > 25.7023 > 0.000104842 > 1 > ZINC04091645-2393 $$$$ ZINC04093701 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.3358 4.5494 -0.3224 C 0 0 0 0 0 0 1.0733 3.6771 -0.3870 C 0 0 0 0 0 0 0.2320 4.0256 -1.6253 C 0 0 0 0 0 0 1.4288 2.1815 -0.3480 C 0 0 0 0 0 0 0.2308 1.4258 -0.2342 O 0 0 0 0 0 0 0.3237 0.0521 -0.1959 C 0 0 0 0 0 0 1.5405 -0.6703 -0.2465 C 0 0 0 0 0 0 1.5374 -2.0782 -0.1993 C 0 0 0 0 0 0 0.3230 -2.7946 -0.1062 C 0 0 0 0 0 0 -0.8864 -2.0721 -0.0557 C 0 0 0 0 0 0 -0.8838 -0.6650 -0.1008 C 0 0 0 0 0 0 0.2696 -4.2645 -0.0212 C 0 0 0 0 0 0 1.1958 -5.0929 0.5025 C 0 0 0 0 0 0 1.1158 -6.5335 0.5114 C 0 0 0 0 0 0 0.2502 -7.2771 0.0568 O 0 0 0 0 0 0 2.2306 -6.9060 1.1451 N 0 0 0 0 0 0 3.0124 -5.8848 1.5549 C 0 0 0 0 0 0 4.4469 -5.9727 2.3729 S 0 0 0 0 0 0 2.3666 -4.7758 1.1565 N 0 0 0 0 0 0 2.9849 4.3741 -1.1810 H 0 0 0 0 0 0 2.0815 5.6097 -0.3088 H 0 0 0 0 0 0 2.9131 4.3411 0.5791 H 0 0 0 0 0 0 0.4747 3.8980 0.4982 H 0 0 0 0 0 0 0.7753 3.8173 -2.5474 H 0 0 0 0 0 0 -0.6917 3.4462 -1.6486 H 0 0 0 0 0 0 -0.0450 5.0801 -1.6311 H 0 0 0 0 0 0 2.0707 1.9786 0.5110 H 0 0 0 0 0 0 1.9739 1.9036 -1.2517 H 0 0 0 0 0 0 2.4919 -0.1675 -0.3263 H 0 0 0 0 0 0 2.4821 -2.5955 -0.2656 H 0 0 0 0 0 0 -1.8294 -2.5935 0.0246 H 0 0 0 0 0 0 -1.8189 -0.1258 -0.0602 H 0 0 0 0 0 0 -0.5960 -4.7199 -0.4849 H 0 0 0 0 0 0 2.4766 -7.8667 1.3173 H 0 0 0 0 0 0 2.6737 -3.8355 1.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 M END > ZINC04093701 > 1.25712 > 9.41229e-05 > 1 > ZINC04093701-2394 $$$$ ZINC04093831 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.5280 0.7726 -0.4509 C 0 0 0 0 0 0 -0.6595 1.3010 -0.9936 C 0 0 0 0 0 0 -0.7964 2.6926 -1.1701 C 0 0 0 0 0 0 0.2556 3.5529 -0.8038 C 0 0 0 0 0 0 1.4663 3.0296 -0.2526 C 0 0 0 0 0 0 1.5853 1.6305 -0.0819 C 0 0 0 0 0 0 2.5137 3.9247 0.1104 C 0 0 0 0 0 0 2.2829 5.2964 -0.1033 C 0 0 0 0 0 0 1.0885 5.7477 -0.6461 C 0 0 0 0 0 0 1.0510 7.0844 -0.7678 N 0 0 0 0 0 0 2.2959 7.6566 -0.2412 C 0 0 0 0 0 0 3.1814 6.4638 0.1943 C 0 0 0 0 0 0 -0.1215 7.9061 -1.0653 C 0 0 0 0 0 0 0.2399 9.2548 -1.7270 C 0 0 0 0 0 0 -1.0233 10.0645 -2.0617 C 0 0 0 0 0 0 -1.8898 10.2852 -0.8116 C 0 0 0 0 0 0 -2.2486 8.9506 -0.1391 C 0 0 0 0 0 0 -0.9894 8.1321 0.1907 C 0 0 0 0 0 0 3.6847 3.5104 0.6402 N 0 0 0 0 0 0 0.6253 -0.2980 -0.3177 H 0 0 0 0 0 0 -1.4661 0.6356 -1.2742 H 0 0 0 0 0 0 -1.7178 3.0714 -1.5883 H 0 0 0 0 0 0 2.4841 1.2021 0.3330 H 0 0 0 0 0 0 2.7954 8.2516 -1.0070 H 0 0 0 0 0 0 2.0791 8.3099 0.6050 H 0 0 0 0 0 0 4.0996 6.4001 -0.3909 H 0 0 0 0 0 0 3.4314 6.5029 1.2553 H 0 0 0 0 0 0 -0.7191 7.3474 -1.7870 H 0 0 0 0 0 0 0.8701 9.8525 -1.0669 H 0 0 0 0 0 0 0.8136 9.0873 -2.6399 H 0 0 0 0 0 0 -1.6056 9.5457 -2.8248 H 0 0 0 0 0 0 -0.7458 11.0275 -2.4934 H 0 0 0 0 0 0 -2.8008 10.8222 -1.0812 H 0 0 0 0 0 0 -1.3600 10.9246 -0.1035 H 0 0 0 0 0 0 -2.9024 8.3754 -0.7966 H 0 0 0 0 0 0 -2.8209 9.1379 0.7708 H 0 0 0 0 0 0 -1.2863 7.1767 0.6263 H 0 0 0 0 0 0 -0.4136 8.6537 0.9569 H 0 0 0 0 0 0 3.8972 2.5336 0.7816 H 0 0 0 0 0 0 4.4308 4.1514 0.8702 H 0 0 0 0 0 0 0.1093 4.8858 -0.9782 N 0 3 0 0 0 0 -0.7614 5.2381 -1.3731 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 41 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 19 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04093831 > 58.1713 > 0.000137098 > 1 > ZINC04093831-2395 $$$$ ZINC04094697 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.2284 6.1342 0.3647 C 0 0 0 0 0 0 -0.1159 5.4670 0.3719 C 0 0 0 0 0 0 -1.1479 6.1685 0.0452 N 0 0 0 0 0 0 -2.3734 5.5817 0.0015 N 0 0 0 0 0 0 -3.5261 6.2013 -0.2742 C 0 0 0 0 0 0 -3.6345 7.3989 -0.5464 O 0 0 0 0 0 0 -4.7090 5.2732 -0.2177 C 0 0 0 0 0 0 -6.0318 5.7057 -0.5233 C 0 0 0 0 0 0 -6.7944 4.6229 -0.3665 C 0 0 0 0 0 0 -6.0037 3.5703 0.0166 N 0 0 0 0 0 0 -6.3047 2.6232 0.2064 H 0 0 0 0 0 0 -4.7062 3.9690 0.1127 N 0 0 0 0 0 0 -8.2267 4.8277 -0.6345 C 0 0 0 0 0 0 -8.2598 6.3425 -1.0190 C 0 0 0 0 0 0 -6.8014 6.9082 -0.9417 C 0 0 0 0 0 0 -0.1873 4.0492 0.7762 C 0 0 0 0 0 0 -0.9081 3.6641 1.9288 C 0 0 0 0 0 0 -0.9706 2.3089 2.3077 C 0 0 0 0 0 0 -0.3068 1.3311 1.5420 C 0 0 0 0 0 0 0.4209 1.7109 0.3968 C 0 0 0 0 0 0 0.4808 3.0651 0.0169 C 0 0 0 0 0 0 1.0705 0.7747 -0.3516 O 0 0 0 0 0 0 1.9068 5.6369 -0.3281 H 0 0 0 0 0 0 1.1552 7.1801 0.0631 H 0 0 0 0 0 0 1.6765 6.1045 1.3577 H 0 0 0 0 0 0 -2.4301 4.5918 0.2023 H 0 0 0 0 0 0 -8.5690 4.1937 -1.4528 H 0 0 0 0 0 0 -8.8272 4.6205 0.2515 H 0 0 0 0 0 0 -8.6630 6.4720 -2.0239 H 0 0 0 0 0 0 -8.9148 6.8927 -0.3427 H 0 0 0 0 0 0 -6.4684 7.2927 -1.9065 H 0 0 0 0 0 0 -6.7228 7.7183 -0.2157 H 0 0 0 0 0 0 -1.4172 4.4108 2.5230 H 0 0 0 0 0 0 -1.5282 2.0206 3.1870 H 0 0 0 0 0 0 -0.3622 0.2954 1.8437 H 0 0 0 0 0 0 1.0366 3.3449 -0.8666 H 0 0 0 0 0 0 0.9659 -0.1101 -0.0374 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 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 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 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04094697 > 55.5424 > 6.68579e-05 > 1 > ZINC04094697-2396 $$$$ ZINC04094697 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.2551 6.1305 0.3212 C 0 0 0 0 0 0 -0.0908 5.4692 0.2847 C 0 0 0 0 0 0 -1.0954 6.1353 -0.1741 N 0 0 0 0 0 0 -2.3126 5.5367 -0.2528 N 0 0 0 0 0 0 -3.4424 6.1455 -0.6420 C 0 0 0 0 0 0 -3.5118 7.3466 -0.9023 O 0 0 0 0 0 0 -4.6461 5.2830 -0.6723 C 0 0 0 0 0 0 -5.9412 5.6984 -0.6071 C 0 0 0 0 0 0 -6.6714 4.5183 -0.6588 C 0 0 0 0 0 0 -5.9554 3.4095 -0.7561 N 0 0 0 0 0 0 -3.8869 3.2929 -0.8965 H 0 0 0 0 0 0 -4.6846 3.8990 -0.7713 N 0 0 0 0 0 0 -8.1365 4.7287 -0.5982 C 0 0 0 0 0 0 -8.2340 6.2912 -0.6045 C 0 0 0 0 0 0 -6.7985 6.9070 -0.5003 C 0 0 0 0 0 0 -0.2054 4.0909 0.7942 C 0 0 0 0 0 0 -0.9139 3.8263 1.9870 C 0 0 0 0 0 0 -1.0330 2.5054 2.4618 C 0 0 0 0 0 0 -0.4413 1.4439 1.7500 C 0 0 0 0 0 0 0.2724 1.7054 0.5635 C 0 0 0 0 0 0 0.3916 3.0254 0.0889 C 0 0 0 0 0 0 0.8480 0.6879 -0.1370 O 0 0 0 0 0 0 1.9783 5.5725 -0.2733 H 0 0 0 0 0 0 1.2135 7.1466 -0.0738 H 0 0 0 0 0 0 1.6284 6.1857 1.3437 H 0 0 0 0 0 0 -2.3412 4.5736 0.0378 H 0 0 0 0 0 0 -8.6444 4.2817 -1.4529 H 0 0 0 0 0 0 -8.5513 4.3039 0.3159 H 0 0 0 0 0 0 -8.6813 6.6084 -1.5471 H 0 0 0 0 0 0 -8.8872 6.6568 0.1881 H 0 0 0 0 0 0 -6.6081 7.6263 -1.2979 H 0 0 0 0 0 0 -6.6569 7.4188 0.4520 H 0 0 0 0 0 0 -1.3666 4.6387 2.5397 H 0 0 0 0 0 0 -1.5766 2.3065 3.3745 H 0 0 0 0 0 0 -0.5399 0.4354 2.1250 H 0 0 0 0 0 0 0.9376 3.2161 -0.8244 H 0 0 0 0 0 0 0.7446 -0.1649 0.2574 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 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 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 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04094697 > 41.3384 > 9.70264e-05 > 1 > ZINC04094697-2397 $$$$ ZINC04094698 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.1142 1.2910 5.9040 C 0 0 0 0 0 0 -4.7978 1.6756 6.5466 C 0 0 0 0 0 0 -3.7118 1.7887 5.8600 N 0 0 0 0 0 0 -3.7423 1.5572 4.5210 N 0 0 0 0 0 0 -2.6963 1.6419 3.6916 C 0 0 0 0 0 0 -1.5536 1.9459 4.0400 O 0 0 0 0 0 0 -3.0651 1.3216 2.2648 C 0 0 0 0 0 0 -2.1059 1.3052 1.2011 C 0 0 0 0 0 0 -2.8406 0.9988 0.0973 C 0 0 0 0 0 0 -4.1422 0.8262 0.5014 N 0 0 0 0 0 0 -4.9189 0.5841 -0.1002 H 0 0 0 0 0 0 -4.2933 1.0239 1.8280 N 0 0 0 0 0 0 -2.3256 0.8549 -1.2933 C 0 0 0 0 0 0 -0.8902 1.4167 -1.4024 C 0 0 0 0 0 0 -0.0140 1.0734 -0.1719 C 0 0 0 0 0 0 -0.6198 1.5613 1.1667 C 0 0 0 0 0 0 -4.7388 1.9275 7.9727 C 0 0 0 0 0 0 -3.6900 2.2848 8.7783 C 0 0 0 0 0 0 -4.2068 2.3970 10.0993 C 0 0 0 0 0 0 -5.5364 2.0999 10.0076 C 0 0 0 0 0 0 -5.8759 1.8121 8.7209 O 0 0 0 0 0 0 -6.0454 0.3095 5.4345 H 0 0 0 0 0 0 -6.9295 1.2427 6.6247 H 0 0 0 0 0 0 -6.4031 2.0180 5.1446 H 0 0 0 0 0 0 -4.6257 1.3009 4.1021 H 0 0 0 0 0 0 -2.9840 1.3574 -2.0023 H 0 0 0 0 0 0 -2.3219 -0.2025 -1.5594 H 0 0 0 0 0 0 -0.9479 2.5035 -1.4764 H 0 0 0 0 0 0 -0.4193 1.0730 -2.3237 H 0 0 0 0 0 0 0.0972 -0.0109 -0.1273 H 0 0 0 0 0 0 0.9930 1.4747 -0.2912 H 0 0 0 0 0 0 -0.1076 1.0709 1.9955 H 0 0 0 0 0 0 -0.4233 2.6275 1.2845 H 0 0 0 0 0 0 -2.6738 2.4444 8.4462 H 0 0 0 0 0 0 -3.6728 2.6614 11.0006 H 0 0 0 0 0 0 -6.3458 2.0484 10.7220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC04094698 > 36.2486 > 0.00013766 > 1 > ZINC04094698-2398 $$$$ ZINC04094698 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.9232 0.7988 5.9631 C 0 0 0 0 0 0 -4.7622 1.5916 6.5257 C 0 0 0 0 0 0 -3.8073 2.0274 5.7760 N 0 0 0 0 0 0 -3.8321 1.7826 4.4400 N 0 0 0 0 0 0 -2.8543 2.1303 3.5893 C 0 0 0 0 0 0 -1.7926 2.6377 3.9510 O 0 0 0 0 0 0 -3.1028 1.7917 2.1680 C 0 0 0 0 0 0 -2.1551 1.5046 1.2263 C 0 0 0 0 0 0 -2.9318 1.2555 0.0630 C 0 0 0 0 0 0 -4.2394 1.3794 0.2581 N 0 0 0 0 0 0 -5.2241 1.9525 1.9855 H 0 0 0 0 0 0 -4.3381 1.7204 1.5611 N 0 0 0 0 0 0 -2.3571 0.8771 -1.2691 C 0 0 0 0 0 0 -0.8361 1.1534 -1.2981 C 0 0 0 0 0 0 -0.1120 0.7259 0.0028 C 0 0 0 0 0 0 -0.6516 1.4396 1.2636 C 0 0 0 0 0 0 -4.7059 1.8768 7.9456 C 0 0 0 0 0 0 -3.7644 2.5339 8.6927 C 0 0 0 0 0 0 -4.2267 2.5210 10.0384 C 0 0 0 0 0 0 -5.4198 1.8571 10.0183 C 0 0 0 0 0 0 -5.7258 1.4595 8.7525 O 0 0 0 0 0 0 -5.5728 -0.0984 5.4524 H 0 0 0 0 0 0 -6.6122 0.4680 6.7395 H 0 0 0 0 0 0 -6.5001 1.3995 5.2602 H 0 0 0 0 0 0 -4.6265 1.2672 4.1006 H 0 0 0 0 0 0 -2.8559 1.4193 -2.0727 H 0 0 0 0 0 0 -2.5398 -0.1824 -1.4485 H 0 0 0 0 0 0 -0.6810 2.2246 -1.4331 H 0 0 0 0 0 0 -0.3878 0.6689 -2.1656 H 0 0 0 0 0 0 -0.2420 -0.3502 0.1264 H 0 0 0 0 0 0 0.9623 0.8921 -0.0838 H 0 0 0 0 0 0 -0.2931 0.9306 2.1591 H 0 0 0 0 0 0 -0.2384 2.4480 1.3093 H 0 0 0 0 0 0 -2.8528 2.9692 8.3078 H 0 0 0 0 0 0 -3.7467 2.9440 10.9092 H 0 0 0 0 0 0 -6.1449 1.5925 10.7748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC04094698 > 25.0489 > 6.944e-05 > 1 > ZINC04094698-2399 $$$$ ZINC04095457 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2046 1.7604 0.1667 C 0 0 0 0 0 0 -0.0266 1.0781 0.2008 C 0 0 0 0 0 0 -1.2201 1.8077 0.0614 C 0 0 0 0 0 0 -1.2265 3.2255 -0.1101 C 0 0 0 0 0 0 0.0262 3.8808 -0.1363 C 0 0 0 0 0 0 1.2287 3.1585 -0.0019 C 0 0 0 0 0 0 2.7369 3.9920 -0.0415 Cl 0 0 0 0 0 0 -2.5961 3.6515 -0.2062 C 0 0 0 0 0 0 -3.3678 2.5246 -0.1211 C 0 0 0 0 0 0 -2.5452 1.4279 0.0615 N 0 0 0 0 0 0 -2.9195 0.5055 0.2175 H 0 0 0 0 0 0 -4.8336 2.4709 -0.1542 C 0 0 0 0 0 0 -5.6175 1.4703 -0.2879 N 0 0 0 0 0 0 -5.1802 0.1150 -0.5567 C 0 0 0 0 0 0 -4.9598 -0.6738 0.7473 C 0 0 0 0 0 0 -4.5112 -2.1182 0.4859 C 0 0 0 0 0 0 -4.1854 -2.7330 1.7140 O 0 0 0 0 0 0 -5.4620 3.8573 -0.0255 C 0 0 0 0 0 0 -4.6560 4.9697 -0.7472 C 0 0 0 0 0 0 -3.1669 5.0297 -0.3417 C 0 0 0 0 0 0 2.1333 1.2176 0.2721 H 0 0 0 0 0 0 -0.0484 0.0075 0.3358 H 0 0 0 0 0 0 0.0622 4.9517 -0.2604 H 0 0 0 0 0 0 -5.9597 -0.3831 -1.1351 H 0 0 0 0 0 0 -4.3033 0.0871 -1.2047 H 0 0 0 0 0 0 -4.2284 -0.1730 1.3809 H 0 0 0 0 0 0 -5.8865 -0.6851 1.3234 H 0 0 0 0 0 0 -5.3051 -2.6802 -0.0087 H 0 0 0 0 0 0 -3.6371 -2.1422 -0.1664 H 0 0 0 0 0 0 -4.0143 -3.6527 1.5693 H 0 0 0 0 0 0 -6.4806 3.8331 -0.4153 H 0 0 0 0 0 0 -5.5440 4.0933 1.0357 H 0 0 0 0 0 0 -4.7110 4.7738 -1.8194 H 0 0 0 0 0 0 -5.1261 5.9420 -0.5975 H 0 0 0 0 0 0 -2.6027 5.6148 -1.0689 H 0 0 0 0 0 0 -3.0735 5.5522 0.6111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04095457 > 4.43145 > 6.38641e-05 > 1 > ZINC04095457-2400 $$$$ ZINC04104318 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1324 -1.4344 0.1940 C 0 0 0 0 0 0 -0.8399 -0.6140 0.8307 C 0 0 0 0 0 0 -1.1428 0.3839 -0.0552 C 0 0 0 0 0 0 -0.4201 0.2343 -1.1996 O 0 0 0 0 0 0 0.3506 -0.8752 -1.0330 C 0 0 0 0 0 0 -2.0645 1.5556 -0.0089 C 0 0 0 0 0 0 -2.1333 2.1105 1.3331 N 0 0 0 0 0 0 -2.8756 3.1444 1.7959 C 0 0 0 0 0 0 -3.7332 3.8246 0.8953 C 0 0 0 0 0 0 -4.5354 4.9154 1.3011 C 0 0 0 0 0 0 -4.4676 5.3276 2.6469 C 0 0 0 0 0 0 -3.6216 4.6669 3.5542 C 0 0 0 0 0 0 -2.8152 3.5728 3.1598 C 0 0 0 0 0 0 -1.9483 2.9379 4.1897 N 0 3 0 0 0 0 -1.7572 3.5517 5.2362 O 0 0 0 0 0 0 -1.4633 1.8290 3.9775 O 0 5 0 0 0 0 -5.3499 5.5525 0.4226 N 0 0 0 0 0 0 -5.3941 5.3165 -1.0181 C 0 0 0 0 0 0 -6.2416 6.4369 -1.6179 C 0 0 0 0 0 0 -7.1824 6.8040 -0.4805 C 0 0 0 0 0 0 -6.3225 6.5875 0.7632 C 0 0 0 0 0 0 0.6120 -2.3203 0.5842 H 0 0 0 0 0 0 -1.2678 -0.7360 1.8153 H 0 0 0 0 0 0 0.9880 -1.1239 -1.8695 H 0 0 0 0 0 0 -1.7214 2.3240 -0.7033 H 0 0 0 0 0 0 -3.0599 1.2474 -0.3315 H 0 0 0 0 0 0 -1.5487 1.6285 2.0113 H 0 0 0 0 0 0 -3.7819 3.5001 -0.1311 H 0 0 0 0 0 0 -5.0558 6.1591 3.0045 H 0 0 0 0 0 0 -3.5962 5.0125 4.5770 H 0 0 0 0 0 0 -4.3957 5.3055 -1.4583 H 0 0 0 0 0 0 -5.8578 4.3466 -1.2048 H 0 0 0 0 0 0 -6.7624 6.1355 -2.5272 H 0 0 0 0 0 0 -5.6057 7.2898 -1.8595 H 0 0 0 0 0 0 -8.0289 6.1161 -0.4667 H 0 0 0 0 0 0 -7.5730 7.8192 -0.5558 H 0 0 0 0 0 0 -6.9381 6.3008 1.6172 H 0 0 0 0 0 0 -5.7894 7.5039 1.0217 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 25 1 0 0 0 6 26 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 17 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 21 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 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04104318 > 49.805 > 0.000115665 > 1 > ZINC04104318-2401 $$$$ ZINC04104321 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0628 -0.4058 -0.1319 C 0 0 0 0 0 0 -0.1673 0.1399 0.3296 C 0 0 0 0 0 0 -0.2419 1.4079 -0.1788 C 0 0 0 0 0 0 0.8633 1.6829 -0.9252 O 0 0 0 0 0 0 1.6473 0.5708 -0.8872 C 0 0 0 0 0 0 -1.2509 2.5011 -0.0720 C 0 0 0 0 0 0 -1.8720 2.5091 1.2425 N 0 0 0 0 0 0 -2.8516 3.3126 1.7209 C 0 0 0 0 0 0 -3.3906 4.3092 0.8697 C 0 0 0 0 0 0 -4.4131 5.1849 1.2969 C 0 0 0 0 0 0 -4.9014 5.0548 2.6107 C 0 0 0 0 0 0 -4.3768 4.0752 3.4714 C 0 0 0 0 0 0 -3.3536 3.1894 3.0556 C 0 0 0 0 0 0 -2.8584 2.1858 4.0369 N 0 3 0 0 0 0 -3.1479 2.3484 5.2193 O 0 0 0 0 0 0 -2.1942 1.2287 3.6462 O 0 5 0 0 0 0 -4.9184 6.1314 0.4689 N 0 0 0 0 0 0 -4.1353 6.7936 -0.5765 C 0 0 0 0 0 0 -4.6233 6.3777 -1.9737 C 0 0 0 0 0 0 -6.1228 6.6736 -2.1319 C 0 0 0 0 0 0 -6.9143 6.0261 -0.9844 C 0 0 0 0 0 0 -6.3485 6.4377 0.3864 C 0 0 0 0 0 0 1.4690 -1.3875 0.0645 H 0 0 0 0 0 0 -0.9091 -0.3342 0.9562 H 0 0 0 0 0 0 2.5726 0.6396 -1.4410 H 0 0 0 0 0 0 -0.7734 3.4649 -0.2548 H 0 0 0 0 0 0 -2.0146 2.3667 -0.8392 H 0 0 0 0 0 0 -1.5244 1.7885 1.8702 H 0 0 0 0 0 0 -3.0294 4.3976 -0.1422 H 0 0 0 0 0 0 -5.6690 5.7186 2.9799 H 0 0 0 0 0 0 -4.7723 4.0079 4.4740 H 0 0 0 0 0 0 -4.2423 7.8729 -0.4573 H 0 0 0 0 0 0 -3.0695 6.5910 -0.4659 H 0 0 0 0 0 0 -4.4387 5.3135 -2.1255 H 0 0 0 0 0 0 -4.0544 6.9043 -2.7406 H 0 0 0 0 0 0 -6.4823 6.3087 -3.0943 H 0 0 0 0 0 0 -6.2851 7.7520 -2.1239 H 0 0 0 0 0 0 -6.8740 4.9402 -1.0801 H 0 0 0 0 0 0 -7.9668 6.3029 -1.0522 H 0 0 0 0 0 0 -6.9142 5.9288 1.1668 H 0 0 0 0 0 0 -6.4926 7.5072 0.5470 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 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 2 0 0 0 14 16 1 0 0 0 17 22 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 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04104321 > 44.2525 > 4.08876e-05 > 1 > ZINC04104321-2402 $$$$ ZINC04104394 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2689 -5.0104 -1.2559 C 0 0 0 0 0 0 0.4044 -4.2537 -0.0612 O 0 0 0 0 0 0 0.3123 -2.8830 -0.1415 C 0 0 0 0 0 0 0.4268 -2.1672 1.0651 C 0 0 0 0 0 0 0.3456 -0.7622 1.0813 C 0 0 0 0 0 0 0.1473 -0.0414 -0.1156 C 0 0 0 0 0 0 0.0358 -0.7565 -1.3276 C 0 0 0 0 0 0 0.1157 -2.1629 -1.3446 C 0 0 0 0 0 0 0.0657 1.4342 -0.0970 C 0 0 0 0 0 0 1.2393 2.2334 -0.2402 C 0 0 0 0 0 0 1.0968 3.6461 -0.2306 C 0 0 0 0 0 0 -1.2571 3.4948 0.0881 C 0 0 0 0 0 0 -1.1934 2.0778 0.0677 C 0 0 0 0 0 0 -2.4158 1.2909 0.2178 C 0 0 0 0 0 0 -3.3903 0.6835 0.3371 N 0 0 0 0 0 0 -2.3956 4.1994 0.2490 N 0 0 0 0 0 0 2.2660 4.6145 -0.2889 C 0 0 0 0 0 0 2.8877 4.8778 1.1036 C 0 0 0 0 0 0 2.7682 3.7280 2.1347 C 0 0 0 0 0 0 3.6085 2.4631 1.8580 C 0 0 0 0 0 0 3.8318 2.0601 0.3868 C 0 0 0 0 0 0 2.6167 1.5650 -0.4392 C 0 0 0 0 0 0 1.0549 -4.7688 -1.9726 H 0 0 0 0 0 0 0.3533 -6.0715 -1.0209 H 0 0 0 0 0 0 -0.7057 -4.8529 -1.7200 H 0 0 0 0 0 0 0.5787 -2.7097 1.9878 H 0 0 0 0 0 0 0.4415 -0.2428 2.0241 H 0 0 0 0 0 0 -0.1116 -0.2298 -2.2597 H 0 0 0 0 0 0 0.0242 -2.6699 -2.2937 H 0 0 0 0 0 0 -2.4282 5.2086 0.2621 H 0 0 0 0 0 0 -3.2933 3.7429 0.3668 H 0 0 0 0 0 0 3.0043 4.2523 -1.0019 H 0 0 0 0 0 0 1.9413 5.5633 -0.7186 H 0 0 0 0 0 0 3.9250 5.1984 0.9976 H 0 0 0 0 0 0 2.3665 5.7329 1.5359 H 0 0 0 0 0 0 3.0709 4.1142 3.1098 H 0 0 0 0 0 0 1.7240 3.4514 2.2791 H 0 0 0 0 0 0 4.5960 2.6272 2.2933 H 0 0 0 0 0 0 3.1925 1.6210 2.4131 H 0 0 0 0 0 0 4.3463 2.8704 -0.1256 H 0 0 0 0 0 0 4.5749 1.2606 0.3711 H 0 0 0 0 0 0 2.5553 0.4963 -0.2434 H 0 0 0 0 0 0 2.8652 1.6309 -1.4993 H 0 0 0 0 0 0 -0.1199 4.2034 -0.0564 N 0 3 0 0 0 0 -0.1440 5.2250 -0.0261 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 2 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04104394 > 56.8866 > 5.73588e-05 > 1 > ZINC04104394-2403 $$$$ ZINC04107371 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1957 0.0978 -0.1013 C 0 0 0 0 0 0 -0.1274 1.4972 0.0420 C 0 0 0 0 0 0 1.1239 2.1438 0.0620 C 0 0 0 0 0 0 2.3113 1.3920 -0.0599 C 0 0 0 0 0 0 2.2396 -0.0094 -0.2054 C 0 0 0 0 0 0 0.9880 -0.6550 -0.2255 C 0 0 0 0 0 0 3.6588 2.0866 -0.0445 C 0 0 0 0 0 0 4.1389 2.4376 -1.4590 C 0 0 0 0 0 0 5.5032 3.1413 -1.4571 C 0 0 0 0 0 0 5.9571 3.4461 -2.8138 N 0 0 0 0 0 0 5.4822 4.7242 -3.3483 C 0 0 0 0 0 0 6.5502 5.3802 -4.2326 C 0 0 0 0 0 0 6.9646 4.4131 -5.3455 C 0 0 0 0 0 0 7.2897 3.1145 -4.7811 N 0 0 0 0 0 0 6.7682 2.6106 -3.5960 C 0 0 0 0 0 0 7.0406 1.3350 -3.2027 C 0 0 0 0 0 0 7.8541 0.3484 -3.8895 N 0 3 0 0 0 0 8.3882 0.6174 -4.9645 O 0 0 0 0 0 0 7.9798 -0.7482 -3.3540 O 0 5 0 0 0 0 -1.1555 -0.3980 -0.1172 H 0 0 0 0 0 0 -1.0355 2.0749 0.1357 H 0 0 0 0 0 0 1.1669 3.2179 0.1694 H 0 0 0 0 0 0 3.1428 -0.5942 -0.3044 H 0 0 0 0 0 0 0.9362 -1.7284 -0.3374 H 0 0 0 0 0 0 3.5895 2.9891 0.5643 H 0 0 0 0 0 0 4.3854 1.4398 0.4493 H 0 0 0 0 0 0 4.1964 1.5268 -2.0562 H 0 0 0 0 0 0 3.3988 3.0746 -1.9447 H 0 0 0 0 0 0 5.4372 4.0627 -0.8769 H 0 0 0 0 0 0 6.2454 2.5357 -0.9367 H 0 0 0 0 0 0 4.5797 4.5395 -3.9324 H 0 0 0 0 0 0 5.2035 5.4087 -2.5466 H 0 0 0 0 0 0 6.1764 6.3114 -4.6587 H 0 0 0 0 0 0 7.4190 5.6375 -3.6254 H 0 0 0 0 0 0 6.1505 4.2884 -6.0607 H 0 0 0 0 0 0 7.8222 4.8030 -5.8948 H 0 0 0 0 0 0 7.8695 2.4889 -5.3393 H 0 0 0 0 0 0 6.6481 0.9063 -2.2921 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 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 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 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 > ZINC04107371 > 44.7957 > 8.97501e-05 > 1 > ZINC04107371-2404 $$$$ ZINC04111124 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.7642 7.9699 -3.4445 C 0 0 0 0 0 0 0.7626 7.6646 -2.4822 C 0 0 0 0 0 0 1.4255 7.3149 -1.3387 C 0 0 0 0 0 0 2.7741 7.3713 -1.5353 O 0 0 0 0 0 0 2.9641 7.7836 -2.8199 C 0 0 0 0 0 0 0.9877 6.8817 0.0202 C 0 0 0 0 0 0 0.6379 5.4445 0.0585 N 0 0 0 0 0 0 -0.7369 5.1977 0.2624 C 0 0 0 0 0 0 -1.1291 3.9538 0.3403 N 0 0 0 0 0 0 -0.1745 2.9653 0.2381 C 0 0 0 0 0 0 1.1649 3.1106 0.0425 C 0 0 0 0 0 0 1.6016 4.4914 -0.0959 C 0 0 0 0 0 0 1.9291 1.8997 0.0104 C 0 0 0 0 0 0 1.0964 0.8165 0.1614 C 0 0 0 0 0 0 -0.5808 1.2774 0.3556 S 0 0 0 0 0 0 1.5223 -0.6152 0.1630 C 0 0 0 0 0 0 2.9379 -0.7853 -0.4127 C 0 0 0 0 0 0 3.8967 0.2915 0.1293 C 0 0 0 0 0 0 3.4160 1.7256 -0.1812 C 0 0 0 0 0 0 1.6256 8.2970 -4.4667 H 0 0 0 0 0 0 -0.3094 7.7103 -2.6211 H 0 0 0 0 0 0 3.9935 7.9012 -3.1339 H 0 0 0 0 0 0 0.1654 7.5192 0.3501 H 0 0 0 0 0 0 1.7885 7.0566 0.7396 H 0 0 0 0 0 0 -1.4138 6.0510 0.3369 H 0 0 0 0 0 0 3.1702 5.7170 -0.6791 H 0 0 0 0 0 0 1.4986 -0.9896 1.1874 H 0 0 0 0 0 0 0.8136 -1.2235 -0.4009 H 0 0 0 0 0 0 3.3134 -1.7864 -0.1961 H 0 0 0 0 0 0 2.8954 -0.7034 -1.4998 H 0 0 0 0 0 0 3.9654 0.1665 1.2112 H 0 0 0 0 0 0 4.9053 0.1375 -0.2567 H 0 0 0 0 0 0 3.9758 2.4139 0.4518 H 0 0 0 0 0 0 3.6754 1.9571 -1.2152 H 0 0 0 0 0 0 2.8903 4.7857 -0.3794 N 0 3 0 0 0 0 3.5524 4.0299 -0.4854 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 2 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 26 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC04111124 > 43.8734 > 6.25604e-05 > 1 > ZINC04111124-2405 $$$$ ZINC04111523 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4767 -4.4331 -0.1398 C 0 0 0 0 0 0 -2.9472 -3.7168 -1.3443 C 0 0 0 0 0 0 -3.3640 -4.0081 -2.6788 C 0 0 0 0 0 0 -2.7362 -3.2401 -3.6217 C 0 0 0 0 0 0 -1.6065 -2.1376 -2.8958 S 0 0 0 0 0 0 -2.0044 -2.7155 -1.2938 C 0 0 0 0 0 0 -1.3259 -2.1385 -0.0754 C 0 0 2 0 0 0 -1.8668 -2.4405 0.8212 H 0 0 0 0 0 0 -1.3174 -0.6003 -0.0842 C 0 0 0 0 0 0 -2.4720 0.0968 0.0922 C 0 0 0 0 0 0 -3.6412 -0.5494 0.2482 O 0 0 0 0 0 0 -2.4967 1.4725 0.1267 O 0 0 0 0 0 0 -3.7508 2.1144 0.3263 C 0 0 0 0 0 0 0.0507 0.0335 -0.2051 C 0 0 0 0 0 0 1.1374 -0.6447 -0.1929 N 0 0 0 0 0 0 1.1657 -1.9922 -0.0061 C 0 0 0 0 0 0 0.0130 -2.6696 0.0649 N 0 0 0 0 0 0 0.2675 -3.9779 0.2960 N 0 0 0 0 0 0 1.5971 -3.9992 0.3166 C 0 0 0 0 0 0 2.2142 -2.7926 0.1457 N 0 0 0 0 0 0 0.1896 1.5387 -0.3571 C 0 0 0 0 0 0 -4.0252 -3.7533 0.5122 H 0 0 0 0 0 0 -4.1530 -5.2415 -0.4172 H 0 0 0 0 0 0 -2.6654 -4.8720 0.4420 H 0 0 0 0 0 0 -4.0988 -4.7691 -2.8992 H 0 0 0 0 0 0 -2.8573 -3.2602 -4.6949 H 0 0 0 0 0 0 -4.3334 0.0908 0.2459 H 0 0 0 0 0 0 -4.1959 1.8356 1.2827 H 0 0 0 0 0 0 -3.6028 3.1944 0.3356 H 0 0 0 0 0 0 -4.4500 1.8858 -0.4794 H 0 0 0 0 0 0 2.1451 -4.9170 0.4735 H 0 0 0 0 0 0 1.2240 1.8144 -0.5663 H 0 0 0 0 0 0 -0.4202 1.8976 -1.1861 H 0 0 0 0 0 0 -0.1094 2.0445 0.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04111523 > 7_S_17_6_9_8 > 23.4515 > 9.93095e-05 > 1 > 7_S_17_6_9_8 > 7_S_17_6_9_8 > ZINC04111523-2406 $$$$ ZINC04114008 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.1501 7.5379 0.2888 C 0 0 0 0 0 0 -6.0809 6.0970 0.0572 N 0 0 0 0 0 0 -7.3785 5.4593 -0.1543 C 0 0 0 0 0 0 -4.9098 5.4078 0.0409 C 0 0 0 0 0 0 -3.6700 6.0824 -0.0604 C 0 0 0 0 0 0 -2.4560 5.3690 -0.0781 C 0 0 0 0 0 0 -2.4490 3.9639 0.0059 C 0 0 0 0 0 0 -3.6830 3.2784 0.1083 C 0 0 0 0 0 0 -4.8953 3.9952 0.1246 C 0 0 0 0 0 0 -1.1924 3.3121 -0.0172 N 0 0 0 0 0 0 -1.1858 2.0672 0.0550 N 0 0 0 0 0 0 0.0659 1.4015 0.0330 C 0 0 0 0 0 0 1.3007 2.0921 -0.0667 C 0 0 0 0 0 0 2.5170 1.3829 -0.0845 C 0 0 0 0 0 0 2.5165 -0.0220 -0.0032 C 0 0 0 0 0 0 1.2948 -0.7155 0.0960 C 0 0 0 0 0 0 0.0743 -0.0110 0.1143 C 0 0 0 0 0 0 -1.4018 -0.9052 0.2374 Cl 0 0 0 0 0 0 3.6766 -0.6934 -0.0204 N 0 0 0 0 0 0 -5.8585 8.0830 -0.6097 H 0 0 0 0 0 0 -7.1542 7.8605 0.5671 H 0 0 0 0 0 0 -5.4852 7.8322 1.1021 H 0 0 0 0 0 0 -7.3299 4.7451 -0.9775 H 0 0 0 0 0 0 -7.6933 4.9281 0.7448 H 0 0 0 0 0 0 -8.1546 6.1828 -0.4068 H 0 0 0 0 0 0 -3.6279 7.1576 -0.1372 H 0 0 0 0 0 0 -1.5243 5.9091 -0.1592 H 0 0 0 0 0 0 -3.7200 2.2011 0.1774 H 0 0 0 0 0 0 -5.8129 3.4349 0.2137 H 0 0 0 0 0 0 1.3338 3.1694 -0.1306 H 0 0 0 0 0 0 3.4456 1.9299 -0.1610 H 0 0 0 0 0 0 1.2778 -1.7932 0.1592 H 0 0 0 0 0 0 3.7116 -1.7015 0.0363 H 0 0 0 0 0 0 4.5660 -0.2195 -0.0907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04114008 > 12.8623 > 0.000112649 > 1 > ZINC04114008-2407 $$$$ ZINC04114861 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.2427 7.6461 -0.0860 C 0 0 0 0 0 0 3.3204 6.1334 -0.0602 C 0 0 0 0 0 0 3.5285 5.4558 1.1585 C 0 0 0 0 0 0 3.6056 4.0498 1.1798 C 0 0 0 0 0 0 3.4718 3.3110 -0.0159 C 0 0 0 0 0 0 3.2735 3.9922 -1.2349 C 0 0 0 0 0 0 3.1964 5.3986 -1.2571 C 0 0 0 0 0 0 3.5381 1.8382 0.0069 C 0 0 0 0 0 0 2.6288 1.1015 0.5490 N 0 0 0 0 0 0 1.5269 1.6898 1.0825 N 0 0 0 0 0 0 0.5252 1.0339 1.6943 C 0 0 0 0 0 0 0.5096 -0.1910 1.8373 O 0 0 0 0 0 0 -0.5800 1.9078 2.1969 C 0 0 0 0 0 0 -1.7008 1.2612 2.8684 C 0 0 0 0 0 0 -2.7148 2.0317 3.3350 C 0 0 0 0 0 0 -2.7059 3.4863 3.1786 C 0 0 0 0 0 0 -3.5827 4.2430 3.5734 O 0 0 0 0 0 0 -1.6087 3.9505 2.5381 N 0 0 0 0 0 0 -1.5401 4.9468 2.3951 H 0 0 0 0 0 0 -0.5533 3.1980 2.0484 N 0 0 0 0 0 0 4.7298 1.1708 -0.6131 C 0 0 0 0 0 0 4.2324 8.0706 -0.2567 H 0 0 0 0 0 0 2.5805 7.9889 -0.8817 H 0 0 0 0 0 0 2.8610 8.0347 0.8586 H 0 0 0 0 0 0 3.6347 6.0103 2.0802 H 0 0 0 0 0 0 3.7689 3.5352 2.1167 H 0 0 0 0 0 0 3.1723 3.4365 -2.1565 H 0 0 0 0 0 0 3.0429 5.9094 -2.1972 H 0 0 0 0 0 0 1.4780 2.6967 0.9977 H 0 0 0 0 0 0 -1.7123 0.1873 2.9862 H 0 0 0 0 0 0 -3.5536 1.5709 3.8350 H 0 0 0 0 0 0 4.8062 1.4179 -1.6716 H 0 0 0 0 0 0 5.6482 1.4932 -0.1227 H 0 0 0 0 0 0 4.6697 0.0848 -0.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04114861 > 49.5488 > 0.000103761 > 1 > ZINC04114861-2408 $$$$ ZINC04114861 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.1450 7.6298 -0.0625 C 0 0 0 0 0 0 3.2597 6.1196 -0.0505 C 0 0 0 0 0 0 3.3834 5.4317 1.1734 C 0 0 0 0 0 0 3.4856 4.0274 1.1871 C 0 0 0 0 0 0 3.4570 3.2984 -0.0223 C 0 0 0 0 0 0 3.3446 3.9915 -1.2460 C 0 0 0 0 0 0 3.2455 5.3966 -1.2607 C 0 0 0 0 0 0 3.5478 1.8253 -0.0135 C 0 0 0 0 0 0 2.6556 1.0619 0.5210 N 0 0 0 0 0 0 1.5439 1.6177 1.0714 N 0 0 0 0 0 0 0.5559 0.9444 1.6782 C 0 0 0 0 0 0 0.5211 -0.2842 1.7810 O 0 0 0 0 0 0 -0.5474 1.8108 2.2368 C 0 0 0 0 0 0 -1.6856 1.2227 2.8311 C 0 0 0 0 0 0 -2.6825 2.0770 3.3402 C 0 0 0 0 0 0 -2.4739 3.4651 3.2221 C 0 0 0 0 0 0 -3.4057 4.3327 3.6980 O 0 0 0 0 0 0 -1.3636 3.9745 2.6442 N 0 0 0 0 0 0 -4.1471 3.8977 4.0817 H 0 0 0 0 0 0 -0.4153 3.1631 2.1596 N 0 0 0 0 0 0 4.7507 1.1857 -0.6425 C 0 0 0 0 0 0 4.1359 8.0836 -0.0343 H 0 0 0 0 0 0 2.6327 7.9775 -0.9601 H 0 0 0 0 0 0 2.5806 7.9813 0.8019 H 0 0 0 0 0 0 3.3969 5.9770 2.1065 H 0 0 0 0 0 0 3.5800 3.5087 2.1309 H 0 0 0 0 0 0 3.3223 3.4467 -2.1789 H 0 0 0 0 0 0 3.1532 5.9149 -2.2044 H 0 0 0 0 0 0 1.4664 2.6273 1.0362 H 0 0 0 0 0 0 -1.7834 0.1484 2.8913 H 0 0 0 0 0 0 -3.5688 1.6709 3.8023 H 0 0 0 0 0 0 4.8195 1.4412 -1.6995 H 0 0 0 0 0 0 5.6638 1.5235 -0.1526 H 0 0 0 0 0 0 4.7134 0.0982 -0.5653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04114861 > 30.227 > 0.000104083 > 1 > ZINC04114861-2409 $$$$ ZINC04116089 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.4508 1.8119 0.1935 C 0 0 0 0 0 0 0.9836 1.9933 -0.0469 C 0 0 0 0 0 0 -0.0716 1.0639 0.1925 C 0 0 0 0 0 0 -1.1822 1.7524 -0.1985 C 0 0 0 0 0 0 -0.7861 2.9891 -0.6514 N 0 0 0 0 0 0 -1.3760 3.6929 -1.0706 H 0 0 0 0 0 0 0.5496 3.1442 -0.5525 N 0 0 0 0 0 0 -2.5688 1.2376 -0.1468 C 0 0 0 0 0 0 -2.7921 0.0275 -0.1205 O 0 0 0 0 0 0 -3.5308 2.1699 -0.0664 N 0 0 0 0 0 0 -4.8596 1.8955 -0.0413 N 0 0 0 0 0 0 -5.7275 2.8403 0.1103 C 0 0 0 0 0 0 -5.3369 4.2982 0.2950 C 0 0 0 0 0 0 -6.3466 5.0448 1.1786 C 0 0 0 0 0 0 -7.7751 4.9305 0.6334 C 0 0 0 0 0 0 -8.1611 3.4928 0.3229 C 0 0 0 0 0 0 -7.1746 2.4995 0.0723 C 0 0 0 0 0 0 -7.6019 1.1776 -0.2092 C 0 0 0 0 0 0 -8.9706 0.8509 -0.2464 C 0 0 0 0 0 0 -9.9368 1.8420 -0.0022 C 0 0 0 0 0 0 -9.5316 3.1585 0.2812 C 0 0 0 0 0 0 3.0125 1.9093 -0.7354 H 0 0 0 0 0 0 2.8270 2.5597 0.8915 H 0 0 0 0 0 0 2.6640 0.8281 0.6107 H 0 0 0 0 0 0 -0.0315 0.0588 0.5871 H 0 0 0 0 0 0 -3.2792 3.1393 0.0158 H 0 0 0 0 0 0 -4.3377 4.4199 0.7111 H 0 0 0 0 0 0 -5.3297 4.7786 -0.6841 H 0 0 0 0 0 0 -6.0670 6.0946 1.2722 H 0 0 0 0 0 0 -6.3137 4.6283 2.1870 H 0 0 0 0 0 0 -7.8718 5.5121 -0.2843 H 0 0 0 0 0 0 -8.4789 5.3554 1.3505 H 0 0 0 0 0 0 -6.8809 0.3951 -0.4008 H 0 0 0 0 0 0 -9.2764 -0.1626 -0.4628 H 0 0 0 0 0 0 -10.9877 1.5921 -0.0311 H 0 0 0 0 0 0 -10.2814 3.9138 0.4679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04116089 > 24.2463 > 0.000100381 > 1 > ZINC04116089-2410 $$$$ ZINC04116089 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.4946 1.7336 -0.0691 C 0 0 0 0 0 0 1.0185 1.9367 -0.0326 C 0 0 0 0 0 0 -0.0130 1.0410 -0.0480 C 0 0 0 0 0 0 -1.1879 1.8471 0.0065 C 0 0 0 0 0 0 -0.9037 3.1484 0.0524 N 0 0 0 0 0 0 0.9528 4.0620 0.0526 H 0 0 0 0 0 0 0.4441 3.1872 0.0279 N 0 0 0 0 0 0 -2.5571 1.2248 0.0084 C 0 0 0 0 0 0 -2.7250 0.0043 -0.0352 O 0 0 0 0 0 0 -3.5382 2.1321 0.0612 N 0 0 0 0 0 0 -4.8676 1.8565 0.0758 N 0 0 0 0 0 0 -5.7325 2.8141 0.1354 C 0 0 0 0 0 0 -5.3362 4.2806 0.2119 C 0 0 0 0 0 0 -6.3581 5.0999 1.0130 C 0 0 0 0 0 0 -7.7763 4.9492 0.4502 C 0 0 0 0 0 0 -8.1657 3.4932 0.2476 C 0 0 0 0 0 0 -7.1808 2.4787 0.0950 C 0 0 0 0 0 0 -7.6111 1.1410 -0.0912 C 0 0 0 0 0 0 -8.9809 0.8188 -0.1295 C 0 0 0 0 0 0 -9.9453 1.8306 0.0182 C 0 0 0 0 0 0 -9.5373 3.1633 0.2055 C 0 0 0 0 0 0 2.9324 2.2158 -0.9432 H 0 0 0 0 0 0 2.9665 2.1461 0.8228 H 0 0 0 0 0 0 2.7388 0.6720 -0.1157 H 0 0 0 0 0 0 0.0400 -0.0375 -0.0915 H 0 0 0 0 0 0 -3.2522 3.1002 0.0894 H 0 0 0 0 0 0 -4.3433 4.4307 0.6346 H 0 0 0 0 0 0 -5.3050 4.6803 -0.8023 H 0 0 0 0 0 0 -6.0727 6.1522 1.0277 H 0 0 0 0 0 0 -6.3463 4.7649 2.0517 H 0 0 0 0 0 0 -7.8500 5.4556 -0.5131 H 0 0 0 0 0 0 -8.4911 5.4340 1.1164 H 0 0 0 0 0 0 -6.8907 0.3434 -0.2081 H 0 0 0 0 0 0 -9.2885 -0.2069 -0.2727 H 0 0 0 0 0 0 -10.9970 1.5842 -0.0119 H 0 0 0 0 0 0 -10.2854 3.9348 0.3175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04116089 > 35.6966 > 8.97738e-05 > 1 > ZINC04116089-2411 $$$$ ZINC04117622 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3696 1.5358 0.5590 C 0 0 0 0 0 0 2.3858 0.1273 0.5197 C 0 0 0 0 0 0 1.2519 -0.5941 0.0829 C 0 0 0 0 0 0 0.1057 0.1242 -0.3251 C 0 0 0 0 0 0 0.0867 1.5308 -0.2870 C 0 0 0 0 0 0 1.2182 2.2383 0.1563 C 0 0 0 0 0 0 -1.5675 2.5241 -0.8744 Br 0 0 0 0 0 0 1.2737 -2.0680 0.0380 C 0 0 0 0 0 0 2.0629 -2.6952 -0.9494 C 0 0 0 0 0 0 2.1093 -4.0973 -1.0376 C 0 0 0 0 0 0 0.6233 -4.3043 0.8127 C 0 0 0 0 0 0 0.5418 -2.8892 0.9402 C 0 0 0 0 0 0 -0.2729 -2.2857 1.9911 C 0 0 0 0 0 0 -0.9210 -1.8213 2.8256 N 0 0 0 0 0 0 -0.0291 -5.1724 1.6120 N 0 0 0 0 0 0 2.9178 -4.8330 -2.0594 C 0 0 0 0 0 0 2.8501 -4.4464 -3.5190 C 0 0 0 0 0 0 2.2441 -5.7477 -3.0561 C 0 0 0 0 0 0 3.2391 2.0820 0.8986 H 0 0 0 0 0 0 3.2790 -0.3953 0.8338 H 0 0 0 0 0 0 -0.7758 -0.3946 -0.6733 H 0 0 0 0 0 0 1.1991 3.3190 0.1847 H 0 0 0 0 0 0 2.6298 -2.0919 -1.6486 H 0 0 0 0 0 0 -0.6297 -4.8577 2.3659 H 0 0 0 0 0 0 0.0344 -6.1754 1.5119 H 0 0 0 0 0 0 3.8878 -5.1319 -1.6639 H 0 0 0 0 0 0 2.1605 -3.6590 -3.8178 H 0 0 0 0 0 0 3.7623 -4.5159 -4.1093 H 0 0 0 0 0 0 2.7638 -6.6583 -3.3493 H 0 0 0 0 0 0 1.1575 -5.8116 -3.0480 H 0 0 0 0 0 0 1.3969 -4.8361 -0.1617 N 0 3 0 0 0 0 1.4662 -5.8511 -0.2724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 16 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 31 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04117622 > 35.107 > 8.2578e-05 > 1 > ZINC04117622-2412 $$$$ ZINC04118124 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6246 1.3549 0.4475 C 0 0 0 0 0 0 1.2214 1.9458 0.4392 C 0 0 0 0 0 0 0.1334 1.0533 0.3753 C 0 0 0 0 0 0 -1.1666 1.5753 0.3099 C 0 0 0 0 0 0 -1.4216 2.8929 0.2974 N 0 0 0 0 0 0 -0.3937 3.7662 0.3538 C 0 0 0 0 0 0 0.9659 3.3479 0.4668 C 0 0 0 0 0 0 2.0879 4.3550 0.5638 C 0 0 0 0 0 0 2.1600 5.3217 -0.1863 O 0 0 0 0 0 0 2.9606 4.1925 1.5520 N 0 0 0 0 0 0 -0.7283 5.0719 0.3035 N 0 0 0 0 0 0 -1.8470 5.7908 0.0843 C 0 0 0 0 0 0 -3.1000 5.4185 0.6194 C 0 0 0 0 0 0 -4.2393 6.2049 0.3721 C 0 0 0 0 0 0 -4.1292 7.3736 -0.4022 C 0 0 0 0 0 0 -2.8800 7.7597 -0.9250 C 0 0 0 0 0 0 -1.7263 6.9727 -0.6818 C 0 0 0 0 0 0 -0.4657 7.2930 -1.1446 O 0 0 0 0 0 0 -0.3205 8.4311 -1.9795 C 0 0 0 0 0 0 -5.7701 5.7432 1.0201 Cl 0 0 0 0 0 0 -2.3710 0.6634 0.2413 C 0 0 0 0 0 0 3.2872 1.9053 -0.2211 H 0 0 0 0 0 0 3.0440 1.3705 1.4528 H 0 0 0 0 0 0 2.6145 0.3192 0.1072 H 0 0 0 0 0 0 0.2879 -0.0158 0.3627 H 0 0 0 0 0 0 2.8310 3.4514 2.2195 H 0 0 0 0 0 0 3.6878 4.8820 1.6546 H 0 0 0 0 0 0 0.0860 5.6228 0.0430 H 0 0 0 0 0 0 -3.1931 4.5250 1.2183 H 0 0 0 0 0 0 -5.0054 7.9765 -0.5901 H 0 0 0 0 0 0 -2.8326 8.6665 -1.5068 H 0 0 0 0 0 0 -0.5898 9.3480 -1.4538 H 0 0 0 0 0 0 0.7222 8.5203 -2.2842 H 0 0 0 0 0 0 -0.9220 8.3412 -2.8851 H 0 0 0 0 0 0 -2.6511 0.3388 1.2429 H 0 0 0 0 0 0 -3.2233 1.1783 -0.2036 H 0 0 0 0 0 0 -2.1540 -0.2168 -0.3634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04118124 > -35.2239 > 8.62347e-05 > 1 > ZINC04118124-2413 $$$$ ZINC04121849 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.1350 3.8232 4.4801 C 0 0 0 0 0 0 -5.0521 3.1883 3.4185 C 0 0 0 0 0 0 -4.7298 3.7024 2.0204 C 0 0 0 0 0 0 -4.9002 4.8706 1.6669 O 0 0 0 0 0 0 -4.2655 2.6882 1.2794 N 0 0 0 0 0 0 -4.2895 1.5385 1.9784 C 0 0 0 0 0 0 -3.9884 0.4187 1.5728 O 0 0 0 0 0 0 -4.7256 1.7918 3.2161 N 0 0 0 0 0 0 -3.8910 2.8000 -0.1373 C 0 0 0 0 0 0 -2.5917 3.4611 -0.2733 N 0 0 0 0 0 0 -1.3516 2.9572 -0.0818 C 0 0 0 0 0 0 -1.1531 1.5628 0.0357 C 0 0 0 0 0 0 0.1329 1.0329 0.2414 C 0 0 0 0 0 0 1.2423 1.8905 0.3315 C 0 0 0 0 0 0 1.0669 3.2835 0.2167 C 0 0 0 0 0 0 -0.2300 3.8276 0.0096 C 0 0 0 0 0 0 -0.3657 5.2350 -0.0946 C 0 0 0 0 0 0 0.7595 6.0766 0.0012 C 0 0 0 0 0 0 2.0376 5.5257 0.2033 C 0 0 0 0 0 0 2.1904 4.1315 0.3111 C 0 0 0 0 0 0 -6.5430 3.3639 3.7618 C 0 0 0 0 0 0 -4.3615 4.8829 4.6075 H 0 0 0 0 0 0 -4.2546 3.3416 5.4507 H 0 0 0 0 0 0 -3.0824 3.7498 4.2008 H 0 0 0 0 0 0 -4.8259 1.0761 3.9175 H 0 0 0 0 0 0 -4.6406 3.3974 -0.6594 H 0 0 0 0 0 0 -3.8918 1.8286 -0.6347 H 0 0 0 0 0 0 -2.6371 4.4671 -0.3615 H 0 0 0 0 0 0 -1.9802 0.8735 -0.0334 H 0 0 0 0 0 0 0.2650 -0.0355 0.3283 H 0 0 0 0 0 0 2.2265 1.4737 0.4887 H 0 0 0 0 0 0 -1.3304 5.6923 -0.2479 H 0 0 0 0 0 0 0.6401 7.1473 -0.0807 H 0 0 0 0 0 0 2.9004 6.1718 0.2761 H 0 0 0 0 0 0 3.1753 3.7161 0.4673 H 0 0 0 0 0 0 -7.1891 2.9657 2.9777 H 0 0 0 0 0 0 -6.8003 2.8578 4.6924 H 0 0 0 0 0 0 -6.7934 4.4193 3.8810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 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 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 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 20 1 0 0 0 15 16 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 2 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 END > ZINC04121849 > 34.4736 > 7.38082e-05 > 1 > ZINC04121849-2414 $$$$ ZINC04125148 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.0294 10.8715 0.1924 C 0 0 0 0 0 0 -2.4476 9.5577 -0.2935 C 0 0 0 0 0 0 -3.2950 8.4895 -0.6400 C 0 0 0 0 0 0 -2.7269 7.2858 -1.0981 C 0 0 0 0 0 0 -1.3795 7.1367 -1.2007 N 0 3 0 0 0 0 -0.5257 8.1611 -0.8628 C 0 0 0 0 0 0 -1.0535 9.3927 -0.4110 C 0 0 0 0 0 0 0.8129 8.0097 -0.9362 N 0 0 0 0 0 0 -0.8851 5.8498 -1.7520 C 0 0 0 0 0 0 -0.2758 4.9769 -0.6518 C 0 0 0 0 0 0 0.7439 5.3729 -0.0847 O 0 0 0 0 0 0 -0.9307 3.6199 -0.3103 C 0 0 0 0 0 0 -0.8812 2.6738 -1.5422 C 0 0 0 0 0 0 -1.5323 1.3166 -1.1970 C 0 0 0 0 0 0 -0.7635 0.6536 -0.0359 C 0 0 0 0 0 0 -0.8183 1.5729 1.2012 C 0 0 0 0 0 0 -0.1715 2.9315 0.8616 C 0 0 0 0 0 0 -2.2857 1.7920 1.6209 C 0 0 0 0 0 0 -3.0533 2.4531 0.4582 C 0 0 0 0 0 0 -3.0026 1.5359 -0.7823 C 0 0 0 0 0 0 -2.4118 3.8156 0.1189 C 0 0 0 0 0 0 -2.3829 11.3385 0.9366 H 0 0 0 0 0 0 -3.1487 11.5668 -0.6397 H 0 0 0 0 0 0 -4.0078 10.7246 0.6523 H 0 0 0 0 0 0 -4.3722 8.5928 -0.5669 H 0 0 0 0 0 0 -3.3392 6.4468 -1.3959 H 0 0 0 0 0 0 -0.4097 10.2217 -0.1446 H 0 0 0 0 0 0 1.1754 7.0738 -0.7477 H 0 0 0 0 0 0 1.4037 8.7302 -0.5453 H 0 0 0 0 0 0 -0.1387 6.0800 -2.5122 H 0 0 0 0 0 0 -1.7113 5.3437 -2.2494 H 0 0 0 0 0 0 0.1514 2.5127 -1.8581 H 0 0 0 0 0 0 -1.3980 3.1057 -2.3996 H 0 0 0 0 0 0 -1.4968 0.6625 -2.0698 H 0 0 0 0 0 0 -1.1971 -0.3202 0.1981 H 0 0 0 0 0 0 0.2718 0.4633 -0.3229 H 0 0 0 0 0 0 -0.2733 1.1052 2.0228 H 0 0 0 0 0 0 -0.1730 3.5675 1.7487 H 0 0 0 0 0 0 0.8782 2.7778 0.6035 H 0 0 0 0 0 0 -2.3367 2.4140 2.5158 H 0 0 0 0 0 0 -2.7478 0.8397 1.8865 H 0 0 0 0 0 0 -4.0929 2.6017 0.7542 H 0 0 0 0 0 0 -3.5708 1.9716 -1.6051 H 0 0 0 0 0 0 -3.4770 0.5781 -0.5612 H 0 0 0 0 0 0 -2.9966 4.2804 -0.6734 H 0 0 0 0 0 0 -2.4768 4.4774 0.9846 H 0 0 0 0 0 0 1 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 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 M CHG 1 5 1 M END > ZINC04125148 > 59.0342 > 0.000115417 > 1 > ZINC04125148-2415 $$$$ ZINC04125498 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -2.9879 9.6590 0.0733 C 0 0 0 0 0 0 -2.8272 8.1521 0.0686 C 0 0 0 0 0 0 -3.9636 7.3205 0.0713 C 0 0 0 0 0 0 -3.8157 5.9207 0.0641 C 0 0 0 0 0 0 -2.5380 5.3259 0.0527 C 0 0 0 0 0 0 -1.3989 6.1721 0.0478 C 0 0 0 0 0 0 -1.5427 7.5751 0.0550 C 0 0 0 0 0 0 -0.1145 5.5932 0.0354 C 0 0 0 0 0 0 0.0146 4.1868 0.0284 C 0 0 0 0 0 0 1.2620 3.5105 0.0159 C 0 0 0 0 0 0 1.2615 2.0879 0.0099 C 0 0 0 0 0 0 2.4627 1.3379 -0.0025 C 0 0 0 0 0 0 2.4273 -0.0689 -0.0082 C 0 0 0 0 0 0 1.1960 -0.7478 -0.0016 C 0 0 0 0 0 0 -0.0150 -0.0267 0.0107 C 0 0 0 0 0 0 0.0214 1.3896 0.0164 C 0 0 0 0 0 0 -1.1847 3.4359 0.0343 C 0 0 0 0 0 0 -2.4130 3.9804 0.0460 N 0 0 0 0 0 0 -1.3306 -0.7916 0.0175 C 0 0 0 0 0 0 2.4273 4.1924 0.0099 N 0 0 0 0 0 0 -3.0312 10.0381 -0.9482 H 0 0 0 0 0 0 -3.9053 9.9528 0.5850 H 0 0 0 0 0 0 -2.1534 10.1418 0.5830 H 0 0 0 0 0 0 -4.9550 7.7517 0.0784 H 0 0 0 0 0 0 -4.6990 5.2983 0.0670 H 0 0 0 0 0 0 -0.6717 8.2158 0.0497 H 0 0 0 0 0 0 0.7570 6.2308 0.0315 H 0 0 0 0 0 0 3.4288 1.8209 -0.0078 H 0 0 0 0 0 0 3.3513 -0.6330 -0.0177 H 0 0 0 0 0 0 1.1928 -1.8299 -0.0062 H 0 0 0 0 0 0 -1.9259 -0.5526 -0.8647 H 0 0 0 0 0 0 -1.1602 -1.8695 0.0116 H 0 0 0 0 0 0 -1.9124 -0.5601 0.9107 H 0 0 0 0 0 0 3.3188 3.7134 0.0010 H 0 0 0 0 0 0 2.4921 5.2012 0.0136 H 0 0 0 0 0 0 -1.1254 2.0971 0.0282 N 0 3 0 0 0 0 -2.0158 1.6029 0.0329 H 0 0 0 0 0 0 1 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 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 9 1 0 0 0 8 27 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 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 30 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 36 2 0 0 0 17 18 1 0 0 0 17 36 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 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC04125498 > 8.40722 > 0.000171686 > 1 > ZINC04125498-2416 $$$$ ZINC04129069 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.7798 1.9017 1.3666 C 0 0 0 0 0 0 -0.0496 1.5687 0.0532 C 0 0 2 0 0 0 -0.5660 2.0709 -0.7671 H 0 0 0 0 0 0 -0.1301 0.0538 -0.2120 C 0 0 0 0 0 0 0.8618 -0.4060 -1.2814 C 0 0 0 0 0 0 2.3029 -0.1098 -0.8501 C 0 0 0 0 0 0 2.5014 1.3276 -0.3689 C 0 0 0 0 0 0 1.3874 2.0955 0.0486 C 0 0 0 0 0 0 2.7736 3.9930 0.4437 C 0 0 0 0 0 0 3.9328 3.2595 0.0750 C 0 0 0 0 0 0 3.7991 1.9059 -0.3408 C 0 0 0 0 0 0 4.9747 1.1034 -0.7358 C 0 0 0 0 0 0 5.5857 0.2263 0.1878 C 0 0 0 0 0 0 6.7057 -0.5414 -0.1852 C 0 0 0 0 0 0 7.2257 -0.4399 -1.4887 C 0 0 0 0 0 0 6.6238 0.4282 -2.4182 C 0 0 0 0 0 0 5.5037 1.1947 -2.0430 C 0 0 0 0 0 0 5.2485 3.8925 0.1221 C 0 0 0 0 0 0 6.2811 4.4074 0.1642 N 0 0 0 0 0 0 2.7902 5.2815 0.8406 N 0 0 0 0 0 0 -0.2647 1.4731 2.2273 H 0 0 0 0 0 0 -0.8659 2.9755 1.5292 H 0 0 0 0 0 0 -1.7945 1.5012 1.3596 H 0 0 0 0 0 0 0.0902 -0.4921 0.7071 H 0 0 0 0 0 0 -1.1477 -0.2250 -0.4902 H 0 0 0 0 0 0 0.7435 -1.4732 -1.4764 H 0 0 0 0 0 0 0.6427 0.1027 -2.2216 H 0 0 0 0 0 0 2.5901 -0.7831 -0.0409 H 0 0 0 0 0 0 2.9659 -0.3316 -1.6877 H 0 0 0 0 0 0 5.1982 0.1350 1.1927 H 0 0 0 0 0 0 7.1697 -1.2096 0.5273 H 0 0 0 0 0 0 8.0868 -1.0281 -1.7758 H 0 0 0 0 0 0 7.0250 0.5042 -3.4196 H 0 0 0 0 0 0 5.0527 1.8542 -2.7709 H 0 0 0 0 0 0 3.6532 5.8104 0.8990 H 0 0 0 0 0 0 1.9603 5.7935 1.1027 H 0 0 0 0 0 0 1.5693 3.3843 0.4073 N 0 3 0 0 0 0 0.7240 3.8931 0.6743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 37 2 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 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 34 1 0 0 0 18 19 3 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04129069 > 2_R_8_4_1_3 > 39.4524 > 0.000106827 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC04129069-2417 $$$$ ZINC04131904 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.1191 4.6114 6.9601 C 0 0 0 0 0 0 -2.0419 3.7921 7.3356 C 0 0 0 0 0 0 -1.2522 3.1805 6.3322 C 0 0 0 0 0 0 -0.1484 2.3397 6.6416 C 0 0 0 0 0 0 0.6264 1.8006 5.5949 C 0 0 0 0 0 0 0.3082 2.0616 4.2542 C 0 0 0 0 0 0 -0.7962 2.8764 3.9371 C 0 0 0 0 0 0 -1.5836 3.4456 4.9752 C 0 0 0 0 0 0 -2.6325 4.2384 4.6315 N 0 0 0 0 0 0 -3.3775 4.8003 5.5961 C 0 0 0 0 0 0 -1.1574 3.1624 2.6642 N 0 0 0 0 0 0 -0.6456 2.8060 1.3463 C 0 0 0 0 0 0 -0.7039 1.2744 1.1066 C 0 0 0 0 0 0 -0.2016 0.9406 -0.3149 C 0 0 0 0 0 0 -1.1110 1.6236 -1.3568 C 0 0 0 0 0 0 -1.0651 3.1501 -1.1414 C 0 0 0 0 0 0 -1.5497 3.4849 0.2861 C 0 0 0 0 0 0 0.3801 3.6555 -1.3272 C 0 0 0 0 0 0 1.2900 2.9731 -0.2853 C 0 0 0 0 0 0 1.2493 1.4421 -0.4848 C 0 0 0 0 0 0 0.8011 3.3253 1.1365 C 0 0 0 0 0 0 0.2290 2.0034 8.0237 N 0 3 0 0 0 0 1.4145 2.0947 8.3206 O 0 0 0 0 0 0 -0.6456 1.6122 8.7884 O 0 5 0 0 0 0 -3.7416 5.0887 7.7045 H 0 0 0 0 0 0 -1.8444 3.6577 8.3883 H 0 0 0 0 0 0 1.4735 1.1709 5.8313 H 0 0 0 0 0 0 0.9246 1.6236 3.4877 H 0 0 0 0 0 0 -4.1991 5.4223 5.2708 H 0 0 0 0 0 0 -1.9760 3.7696 2.6798 H 0 0 0 0 0 0 -1.7253 0.9132 1.2337 H 0 0 0 0 0 0 -0.1038 0.7279 1.8301 H 0 0 0 0 0 0 -0.2318 -0.1394 -0.4629 H 0 0 0 0 0 0 -0.7865 1.3725 -2.3675 H 0 0 0 0 0 0 -2.1347 1.2586 -1.2630 H 0 0 0 0 0 0 -1.7156 3.6380 -1.8680 H 0 0 0 0 0 0 -1.5522 4.5670 0.4262 H 0 0 0 0 0 0 -2.5845 3.1602 0.4057 H 0 0 0 0 0 0 0.4198 4.7396 -1.2123 H 0 0 0 0 0 0 0.7310 3.4404 -2.3374 H 0 0 0 0 0 0 2.3131 3.3285 -0.4124 H 0 0 0 0 0 0 1.9066 0.9493 0.2327 H 0 0 0 0 0 0 1.6253 1.1806 -1.4749 H 0 0 0 0 0 0 1.4925 2.9032 1.8618 H 0 0 0 0 0 0 0.8374 4.4054 1.2845 H 0 0 0 0 0 0 1 10 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 8 1 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 27 1 0 0 0 6 7 2 0 0 0 6 28 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 20 1 0 0 0 14 15 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 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04131904 > 2.3941 > 0.000141689 > 1 > ZINC04131904-2418 $$$$ ZINC04132179 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.7557 -2.9932 -0.0496 H 0 0 0 0 0 0 4.3215 -1.8876 -1.7083 C 0 0 0 0 0 0 4.9446 -1.9630 -3.0208 C 0 0 0 0 0 0 5.2405 -3.1066 -3.8313 C 0 0 0 0 0 0 5.8596 -2.7098 -4.9927 C 0 0 0 0 0 0 6.0571 -0.9739 -5.0923 S 0 0 0 0 0 0 5.2919 -0.7556 -3.5449 C 0 0 0 0 0 0 5.1003 0.4938 -2.9973 N 0 0 0 0 0 0 4.5032 0.5724 -1.8380 C 0 0 0 0 0 0 4.1183 -0.6325 -1.2093 N 0 0 0 0 0 0 3.4078 -0.4282 0.0777 C 0 0 0 0 0 0 4.0296 -1.1618 1.2548 C 0 0 0 0 0 0 5.4277 -1.1457 1.4613 C 0 0 0 0 0 0 5.9898 -1.8601 2.5363 C 0 0 0 0 0 0 5.1608 -2.5868 3.4112 C 0 0 0 0 0 0 3.7670 -2.5939 3.2171 C 0 0 0 0 0 0 3.2009 -1.8811 2.1431 C 0 0 0 0 0 0 6.3357 -3.6173 -6.0794 C 0 0 0 0 0 0 6.4234 -5.0757 -5.6006 C 0 0 0 0 0 0 5.1847 -5.4694 -4.7741 C 0 0 0 0 0 0 4.9820 -4.5648 -3.5393 C 0 0 0 0 0 0 4.2954 1.5159 -1.3297 H 0 0 0 0 0 0 2.3806 -0.7697 -0.0566 H 0 0 0 0 0 0 3.3334 0.6250 0.3556 H 0 0 0 0 0 0 6.0881 -0.5865 0.8128 H 0 0 0 0 0 0 7.0590 -1.8449 2.7011 H 0 0 0 0 0 0 5.5938 -3.1267 4.2429 H 0 0 0 0 0 0 3.1331 -3.1387 3.9042 H 0 0 0 0 0 0 2.1255 -1.8890 2.0222 H 0 0 0 0 0 0 5.6462 -3.5516 -6.9221 H 0 0 0 0 0 0 7.3063 -3.2872 -6.4526 H 0 0 0 0 0 0 6.5513 -5.7438 -6.4535 H 0 0 0 0 0 0 7.3131 -5.1974 -4.9809 H 0 0 0 0 0 0 4.3096 -5.3884 -5.4210 H 0 0 0 0 0 0 5.2408 -6.5162 -4.4724 H 0 0 0 0 0 0 3.9669 -4.7172 -3.1731 H 0 0 0 0 0 0 5.6606 -4.9006 -2.7539 H 0 0 0 0 0 0 3.9908 -3.0141 -1.0370 N 0 3 0 0 0 0 4.1784 -3.9103 -1.4645 H 0 0 0 0 0 0 1 38 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 38 2 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 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 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 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 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04132179 > 57.8689 > 0.000140412 > 1 > ZINC04132179-2419 $$$$ ZINC04135833 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.2406 5.4321 0.5559 C 0 0 0 0 0 0 -2.4033 3.9778 0.1603 C 0 0 0 0 0 0 -3.5569 3.4688 -0.1127 N 0 0 0 0 0 0 -4.6669 4.2495 -0.0944 N 0 0 0 0 0 0 -5.9154 3.7915 -0.2713 C 0 0 0 0 0 0 -6.1900 2.5964 -0.3805 O 0 0 0 0 0 0 -6.9782 4.8221 -0.2531 C 0 0 0 0 0 0 -8.2864 4.6303 0.0722 C 0 0 0 0 0 0 -8.8490 5.8933 -0.0575 C 0 0 0 0 0 0 -8.0183 6.8498 -0.4407 N 0 0 0 0 0 0 -6.0112 6.6130 -0.9161 H 0 0 0 0 0 0 -6.8471 6.1669 -0.5684 N 0 0 0 0 0 0 -10.2964 5.9288 0.2563 C 0 0 0 0 0 0 -10.6028 4.4155 0.5152 C 0 0 0 0 0 0 -9.2670 3.5992 0.4992 C 0 0 0 0 0 0 -1.2458 3.1066 0.0900 C 0 0 0 0 0 0 -1.2289 1.7326 0.0589 C 0 0 0 0 0 0 0.0840 1.1830 -0.0340 C 0 0 0 0 0 0 1.0593 2.1437 -0.0831 C 0 0 0 0 0 0 0.3802 3.7470 -0.0217 S 0 0 0 0 0 0 -2.2606 6.0759 -0.3234 H 0 0 0 0 0 0 -3.0211 5.7558 1.2444 H 0 0 0 0 0 0 -1.3006 5.6103 1.0764 H 0 0 0 0 0 0 -4.5146 5.2241 0.1000 H 0 0 0 0 0 0 -10.4857 6.5344 1.1425 H 0 0 0 0 0 0 -10.8797 6.3305 -0.5724 H 0 0 0 0 0 0 -11.1524 4.2698 1.4453 H 0 0 0 0 0 0 -11.2449 4.0482 -0.2861 H 0 0 0 0 0 0 -9.0334 3.2059 1.4890 H 0 0 0 0 0 0 -9.3160 2.7571 -0.1923 H 0 0 0 0 0 0 -2.1118 1.1095 0.0997 H 0 0 0 0 0 0 0.2600 0.1169 -0.0646 H 0 0 0 0 0 0 2.1295 2.0111 -0.1573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC04135833 > 40.2255 > 0.000119227 > 1 > ZINC04135833-2420 $$$$ ZINC04135874 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9984 4.3641 -0.0137 C 0 0 0 0 0 0 3.6730 3.6311 0.0001 C 0 0 0 0 0 0 2.4652 4.3504 -0.0724 C 0 0 0 0 0 0 1.2331 3.6686 -0.0566 C 0 0 0 0 0 0 1.1799 2.2547 0.0334 C 0 0 0 0 0 0 2.4052 1.5466 0.1076 C 0 0 0 0 0 0 3.6387 2.2268 0.0919 C 0 0 0 0 0 0 -0.1240 1.5376 0.0488 C 0 0 0 0 0 0 -1.2046 2.2331 -0.0865 N 0 0 0 0 0 0 -2.4259 1.6428 -0.0906 N 0 0 0 0 0 0 -3.5872 2.3119 -0.1578 C 0 0 0 0 0 0 -3.6658 3.5401 -0.1345 O 0 0 0 0 0 0 -4.8073 1.4746 -0.1867 C 0 0 0 0 0 0 -6.0466 1.8746 0.2190 C 0 0 0 0 0 0 -6.8473 0.7153 -0.0033 C 0 0 0 0 0 0 -6.1535 -0.2982 -0.5131 N 0 0 0 0 0 0 -4.8970 0.1765 -0.6319 N 0 0 0 0 0 0 -4.1592 -0.3650 -1.0580 H 0 0 0 0 0 0 -8.3111 0.5356 0.2584 C 0 0 0 0 0 0 -0.1298 0.0289 0.2228 C 0 0 0 0 0 0 5.2953 4.6236 1.0028 H 0 0 0 0 0 0 5.7819 3.7468 -0.4541 H 0 0 0 0 0 0 4.9286 5.2833 -0.5962 H 0 0 0 0 0 0 2.4744 5.4289 -0.1398 H 0 0 0 0 0 0 0.3245 4.2520 -0.1134 H 0 0 0 0 0 0 2.4263 0.4702 0.1779 H 0 0 0 0 0 0 4.5591 1.6637 0.1513 H 0 0 0 0 0 0 -2.4311 0.6420 0.0002 H 0 0 0 0 0 0 -6.3246 2.8419 0.6121 H 0 0 0 0 0 0 -8.8450 0.2995 -0.6620 H 0 0 0 0 0 0 -8.4843 -0.2773 0.9633 H 0 0 0 0 0 0 -8.7514 1.4403 0.6768 H 0 0 0 0 0 0 0.3624 -0.2441 1.1567 H 0 0 0 0 0 0 -1.1183 -0.4239 0.2508 H 0 0 0 0 0 0 0.4119 -0.4493 -0.5936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04135874 > 15.6183 > 7.88785e-05 > 1 > ZINC04135874-2421 $$$$ ZINC04135874 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.0136 4.3573 0.0124 C 0 0 0 0 0 0 3.6839 3.6321 0.0057 C 0 0 0 0 0 0 2.4796 4.3605 0.0319 C 0 0 0 0 0 0 1.2437 3.6855 0.0286 C 0 0 0 0 0 0 1.1827 2.2693 0.0005 C 0 0 0 0 0 0 2.4046 1.5519 -0.0233 C 0 0 0 0 0 0 3.6421 2.2251 -0.0201 C 0 0 0 0 0 0 -0.1252 1.5592 -0.0030 C 0 0 0 0 0 0 -1.2052 2.2684 0.0215 N 0 0 0 0 0 0 -2.4265 1.6767 0.0197 N 0 0 0 0 0 0 -3.6001 2.3177 0.0436 C 0 0 0 0 0 0 -3.7351 3.5428 0.0706 O 0 0 0 0 0 0 -4.7768 1.3810 0.0342 C 0 0 0 0 0 0 -6.1131 1.8778 0.0564 C 0 0 0 0 0 0 -6.8957 0.7581 0.0397 C 0 0 0 0 0 0 -6.0338 -0.3158 0.0095 N 0 0 0 0 0 0 -4.7356 0.0493 0.0058 N 0 0 0 0 0 0 -6.3140 -1.2884 -0.0085 H 0 0 0 0 0 0 -8.3774 0.5966 0.0494 C 0 0 0 0 0 0 -0.1357 0.0403 -0.0351 C 0 0 0 0 0 0 5.3437 4.5278 1.0373 H 0 0 0 0 0 0 5.7782 3.7758 -0.5035 H 0 0 0 0 0 0 4.9323 5.3230 -0.4875 H 0 0 0 0 0 0 2.4943 5.4407 0.0551 H 0 0 0 0 0 0 0.3376 4.2750 0.0485 H 0 0 0 0 0 0 2.4190 0.4733 -0.0441 H 0 0 0 0 0 0 4.5594 1.6544 -0.0370 H 0 0 0 0 0 0 -2.4659 0.6679 -0.0012 H 0 0 0 0 0 0 -6.4274 2.9115 0.0810 H 0 0 0 0 0 0 -8.7174 0.0705 -0.8428 H 0 0 0 0 0 0 -8.7019 0.0333 0.9244 H 0 0 0 0 0 0 -8.8730 1.5674 0.0742 H 0 0 0 0 0 0 0.3859 -0.3600 0.8343 H 0 0 0 0 0 0 -1.1266 -0.4097 -0.0366 H 0 0 0 0 0 0 0.3716 -0.3227 -0.9291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 29 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04135874 > 27.2007 > 7.1361e-05 > 1 > ZINC04135874-2422 $$$$ ZINC04136953 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0454 -0.1972 2.2667 C 0 0 0 0 0 0 -0.0876 -0.6055 0.8302 C 0 0 0 0 0 0 -0.1238 0.1119 -0.3457 C 0 0 0 0 0 0 -0.1011 -0.8443 -1.4210 C 0 0 0 0 0 0 -0.0973 -0.8437 -2.8375 C 0 0 0 0 0 0 -0.0853 -2.0506 -3.5672 C 0 0 0 0 0 0 -0.0753 -3.2939 -2.8994 C 0 0 0 0 0 0 -0.0754 -3.3281 -1.4921 C 0 0 0 0 0 0 -0.0868 -2.1138 -0.7871 C 0 0 0 0 0 0 -0.0847 -1.9537 0.5850 O 0 0 0 0 0 0 -0.0844 -2.0014 -4.9278 O 0 0 0 0 0 0 -0.1240 1.5784 -0.5719 C 0 0 0 0 0 0 0.4122 2.0972 -1.5467 O 0 0 0 0 0 0 -0.8090 2.2766 0.3418 N 0 0 0 0 0 0 -0.9791 3.7245 0.3389 C 0 0 0 0 0 0 -1.1182 4.2328 1.7869 C 0 0 0 0 0 0 -1.3640 5.7497 1.8286 C 0 0 0 0 0 0 -2.5931 6.1389 0.9919 C 0 0 0 0 0 0 -2.4576 5.6377 -0.4546 C 0 0 0 0 0 0 -2.2099 4.1213 -0.5013 C 0 0 0 0 0 0 -1.0446 0.0361 2.6337 H 0 0 0 0 0 0 0.3610 -0.9960 2.8880 H 0 0 0 0 0 0 0.5855 0.6812 2.4050 H 0 0 0 0 0 0 -0.0981 0.1016 -3.3609 H 0 0 0 0 0 0 -0.0660 -4.2220 -3.4528 H 0 0 0 0 0 0 -0.0647 -4.2632 -0.9548 H 0 0 0 0 0 0 -0.0502 -2.8449 -5.3516 H 0 0 0 0 0 0 -1.2617 1.7546 1.0727 H 0 0 0 0 0 0 -0.0917 4.1873 -0.1002 H 0 0 0 0 0 0 -1.9444 3.7232 2.2848 H 0 0 0 0 0 0 -0.2177 3.9943 2.3548 H 0 0 0 0 0 0 -0.4842 6.2726 1.4505 H 0 0 0 0 0 0 -1.4968 6.0777 2.8602 H 0 0 0 0 0 0 -2.7211 7.2222 0.9995 H 0 0 0 0 0 0 -3.4938 5.7199 1.4431 H 0 0 0 0 0 0 -1.6327 6.1556 -0.9462 H 0 0 0 0 0 0 -3.3561 5.8848 -1.0213 H 0 0 0 0 0 0 -2.0705 3.8075 -1.5372 H 0 0 0 0 0 0 -3.0955 3.5987 -0.1376 H 0 0 0 0 0 0 1 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 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 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC04136953 > -9.39348 > 0.000108089 > 1 > ZINC04136953-2423 $$$$ ZINC04136967 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0607 8.5497 -1.1303 C 0 0 0 0 0 0 1.0349 7.7787 0.0626 O 0 0 0 0 0 0 1.0707 6.4072 -0.0445 C 0 0 0 0 0 0 1.0692 5.6759 1.1581 C 0 0 0 0 0 0 1.1041 4.2689 1.1475 C 0 0 0 0 0 0 1.1411 3.5612 -0.0725 C 0 0 0 0 0 0 1.1397 4.2922 -1.2803 C 0 0 0 0 0 0 1.1059 5.7005 -1.2709 C 0 0 0 0 0 0 1.1754 2.0842 -0.0814 C 0 0 0 0 0 0 -0.0340 1.3463 0.0234 C 0 0 0 0 0 0 0.0162 -0.0679 0.0381 C 0 0 0 0 0 0 2.3869 -0.0501 -0.1704 C 0 0 0 0 0 0 2.4020 1.3709 -0.1826 C 0 0 0 0 0 0 3.6678 2.0916 -0.2935 C 0 0 0 0 0 0 4.6761 2.6468 -0.3827 N 0 0 0 0 0 0 3.4924 -0.8169 -0.2597 N 0 0 0 0 0 0 -1.2274 -0.9396 0.1462 C 0 0 0 0 0 0 -2.4539 -0.1697 0.6494 C 0 0 0 0 0 0 -2.6005 1.1696 -0.0784 C 0 0 0 0 0 0 -1.3770 2.0713 0.1468 C 0 0 0 0 0 0 1.0394 9.6090 -0.8742 H 0 0 0 0 0 0 1.9708 8.3682 -1.7036 H 0 0 0 0 0 0 0.1912 8.3453 -1.7565 H 0 0 0 0 0 0 1.0417 6.2082 2.0988 H 0 0 0 0 0 0 1.1005 3.7383 2.0890 H 0 0 0 0 0 0 1.1631 3.7767 -2.2298 H 0 0 0 0 0 0 1.1070 6.2194 -2.2180 H 0 0 0 0 0 0 3.4724 -1.8264 -0.2438 H 0 0 0 0 0 0 4.4183 -0.4110 -0.3386 H 0 0 0 0 0 0 -1.4412 -1.3481 -0.8429 H 0 0 0 0 0 0 -1.0376 -1.7904 0.8023 H 0 0 0 0 0 0 -3.3533 -0.7749 0.5263 H 0 0 0 0 0 0 -2.3547 0.0172 1.7199 H 0 0 0 0 0 0 -2.7225 0.9803 -1.1463 H 0 0 0 0 0 0 -3.5077 1.6846 0.2424 H 0 0 0 0 0 0 -1.4315 2.5039 1.1471 H 0 0 0 0 0 0 -1.4245 2.9072 -0.5530 H 0 0 0 0 0 0 1.2059 -0.6969 -0.0616 N 0 3 0 0 0 0 1.1784 -1.7189 -0.0513 H 0 0 0 0 0 0 1 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 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04136967 > 46.0277 > 8.31083e-05 > 1 > ZINC04136967-2424 $$$$ ZINC04138128 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4373 8.7172 -2.3737 C 0 0 0 0 0 0 0.0249 7.4818 -1.6466 C 0 0 0 0 0 0 0.1025 6.1713 -2.0427 C 0 0 0 0 0 0 -0.4300 5.3755 -0.9715 C 0 0 0 0 0 0 -0.6258 3.9912 -0.7617 C 0 0 0 0 0 0 -1.1918 3.5012 0.4377 C 0 0 0 0 0 0 -1.5807 4.4027 1.4505 C 0 0 0 0 0 0 -1.3971 5.7864 1.2699 C 0 0 0 0 0 0 -0.8289 6.2571 0.0740 C 0 0 0 0 0 0 -0.5326 7.5264 -0.3792 N 0 0 0 0 0 0 -0.6968 8.3824 0.1282 H 0 0 0 0 0 0 -1.3844 2.0077 0.6340 C 0 0 0 0 0 0 -0.1834 1.2737 0.2771 N 0 0 0 0 0 0 -0.1208 -0.0546 0.1367 C 0 0 0 0 0 0 -1.0937 -0.7827 0.3222 O 0 0 0 0 0 0 1.1923 -0.6392 -0.2154 C 0 0 0 0 0 0 1.6041 -1.9469 -0.1940 C 0 0 0 0 0 0 2.9542 -2.1208 -0.6229 C 0 0 0 0 0 0 3.5569 -0.9407 -0.9746 C 0 0 0 0 0 0 2.4719 0.4121 -0.7892 S 0 0 0 0 0 0 1.1975 9.2638 -1.8151 H 0 0 0 0 0 0 0.8539 8.4738 -3.3516 H 0 0 0 0 0 0 -0.4139 9.3802 -2.5308 H 0 0 0 0 0 0 0.4874 5.7938 -2.9785 H 0 0 0 0 0 0 -0.3448 3.3035 -1.5450 H 0 0 0 0 0 0 -2.0180 4.0361 2.3690 H 0 0 0 0 0 0 -1.6924 6.4774 2.0443 H 0 0 0 0 0 0 -2.2226 1.6767 0.0175 H 0 0 0 0 0 0 -1.6440 1.7851 1.6703 H 0 0 0 0 0 0 0.6578 1.8113 0.1424 H 0 0 0 0 0 0 0.9769 -2.7712 0.1145 H 0 0 0 0 0 0 3.4249 -3.0930 -0.6590 H 0 0 0 0 0 0 4.5641 -0.7818 -1.3335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC04138128 > -7.11116 > 9.55922e-05 > 1 > ZINC04138128-2425 $$$$ ZINC04138328 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.3771 3.8764 -0.0432 C 0 0 0 0 0 0 1.3460 2.3441 -0.0827 C 0 0 0 0 0 0 -0.0812 1.7826 -0.0453 C 0 0 0 0 0 0 -0.0751 -0.0332 -0.0938 S 0 0 0 0 0 0 -1.8154 -0.3412 -0.0423 C 0 0 0 0 0 0 -2.7500 0.6069 0.0275 N 0 0 0 0 0 0 -3.9498 -0.0626 0.0600 N 0 0 0 0 0 0 -3.6510 -1.3649 0.0075 C 0 0 0 0 0 0 -2.3205 -1.5905 -0.0668 N 0 0 0 0 0 0 -1.6084 -2.8551 -0.1554 C 0 0 0 0 0 0 -4.6741 -2.4159 0.0458 C 0 0 0 0 0 0 -4.6929 -3.6391 0.6686 C 0 0 0 0 0 0 -5.8910 -4.2721 0.3799 N 0 0 0 0 0 0 -6.1467 -5.1828 0.7328 H 0 0 0 0 0 0 -6.6747 -3.4810 -0.4354 C 0 0 0 0 0 0 -5.9246 -2.2880 -0.6649 C 0 0 0 0 0 0 -6.5257 -1.3055 -1.4903 C 0 0 0 0 0 0 -7.8034 -1.4997 -2.0547 C 0 0 0 0 0 0 -8.5163 -2.6878 -1.8074 C 0 0 0 0 0 0 -7.9491 -3.6847 -0.9930 C 0 0 0 0 0 0 0.8473 4.3041 -0.8950 H 0 0 0 0 0 0 0.9118 4.2574 0.8665 H 0 0 0 0 0 0 2.4027 4.2455 -0.0710 H 0 0 0 0 0 0 1.9148 1.9497 0.7602 H 0 0 0 0 0 0 1.8508 1.9959 -0.9847 H 0 0 0 0 0 0 -0.6558 2.1580 -0.8933 H 0 0 0 0 0 0 -0.5915 2.1115 0.8612 H 0 0 0 0 0 0 -1.3884 -3.2214 0.8471 H 0 0 0 0 0 0 -2.2109 -3.5905 -0.6883 H 0 0 0 0 0 0 -0.6738 -2.7285 -0.7018 H 0 0 0 0 0 0 -3.9464 -4.0999 1.3001 H 0 0 0 0 0 0 -5.9937 -0.3848 -1.6828 H 0 0 0 0 0 0 -8.2381 -0.7296 -2.6771 H 0 0 0 0 0 0 -9.4964 -2.8308 -2.2410 H 0 0 0 0 0 0 -8.4927 -4.5968 -0.8003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04138328 > 9.66827 > 0.000110127 > 1 > ZINC04138328-2426 $$$$ ZINC04139348 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.8757 4.2602 -0.0193 C 0 0 0 0 0 0 3.5716 3.4901 0.0140 C 0 0 0 0 0 0 2.3522 4.1721 0.1716 C 0 0 0 0 0 0 1.1373 3.4588 0.2058 C 0 0 0 0 0 0 1.1252 2.0462 0.0836 C 0 0 0 0 0 0 2.3632 1.3642 -0.0731 C 0 0 0 0 0 0 3.5766 2.0885 -0.1062 C 0 0 0 0 0 0 2.3458 -0.0442 -0.1933 C 0 0 0 0 0 0 1.1044 -0.7004 -0.1522 C 0 0 0 0 0 0 -0.0889 0.0415 0.0060 C 0 0 0 0 0 0 -0.0518 1.3883 0.1198 N 0 0 0 0 0 0 -1.3490 -0.6500 0.0439 N 0 0 0 0 0 0 -2.6535 -0.1779 0.2273 C 0 0 0 0 0 0 -3.5065 -1.2414 0.1811 C 0 0 0 0 0 0 -2.6536 -2.3541 -0.0365 C 0 0 0 0 0 0 -1.3850 -2.0004 -0.1163 N 0 0 0 0 0 0 -3.0204 -3.8003 -0.1765 C 0 0 0 0 0 0 -2.9573 1.1611 0.4191 N 0 0 0 0 0 0 3.6155 -0.8618 -0.3643 C 0 0 0 0 0 0 -0.1647 4.2258 0.3764 C 0 0 0 0 0 0 5.3042 4.3179 0.9815 H 0 0 0 0 0 0 5.5983 3.7743 -0.6756 H 0 0 0 0 0 0 4.7218 5.2757 -0.3857 H 0 0 0 0 0 0 2.3487 5.2483 0.2675 H 0 0 0 0 0 0 4.5206 1.5794 -0.2230 H 0 0 0 0 0 0 1.0537 -1.7761 -0.2413 H 0 0 0 0 0 0 -4.5802 -1.2290 0.2866 H 0 0 0 0 0 0 -2.7076 -4.1900 -1.1453 H 0 0 0 0 0 0 -2.5399 -4.4011 0.5957 H 0 0 0 0 0 0 -4.0970 -3.9456 -0.0905 H 0 0 0 0 0 0 -2.1742 1.8091 0.4085 H 0 0 0 0 0 0 -3.8692 1.5684 0.5478 H 0 0 0 0 0 0 4.1412 -0.5651 -1.2722 H 0 0 0 0 0 0 4.2797 -0.7181 0.4883 H 0 0 0 0 0 0 3.3963 -1.9271 -0.4397 H 0 0 0 0 0 0 -0.6778 3.8979 1.2811 H 0 0 0 0 0 0 0.0029 5.3001 0.4511 H 0 0 0 0 0 0 -0.8226 4.0429 -0.4739 H 0 0 0 0 0 0 1 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 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 19 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 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 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 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 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04139348 > -0.828862 > 0.000168385 > 1 > ZINC04139348-2427 $$$$ ZINC04139377 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4320 4.3290 -1.2440 C 0 0 0 0 0 0 3.3295 3.7472 -0.7401 C 0 0 0 0 0 0 3.3198 2.3500 -0.7175 N 0 0 0 0 0 0 2.2409 1.6957 -0.5357 C 0 0 0 0 0 0 0.8455 2.3144 -0.3495 C 0 0 2 0 0 0 0.8051 3.8534 -0.5961 C 0 0 1 0 0 0 0.0778 4.2702 0.0986 H 0 0 0 0 0 0 2.1543 4.5004 -0.2872 C 0 0 0 0 0 0 2.2492 5.6625 0.4084 C 0 0 0 0 0 0 1.1551 6.3270 0.8196 O 0 0 0 0 0 0 3.4814 6.1803 0.7397 O 0 0 0 0 0 0 3.5162 7.4043 1.4618 C 0 0 0 0 0 0 0.2905 4.2111 -1.9642 C 0 0 0 0 0 0 -0.8362 4.9381 -2.2555 C 0 0 0 0 0 0 -1.0558 5.1035 -3.6542 C 0 0 0 0 0 0 -0.0914 4.5000 -4.4165 C 0 0 0 0 0 0 1.1103 3.7188 -3.4285 S 0 0 0 0 0 0 0.3424 1.8613 1.0370 C 0 0 0 0 0 0 -0.0939 2.6338 1.8897 O 0 0 0 0 0 0 0.3507 0.3506 1.2923 C 0 0 0 0 0 0 1.7197 -0.2690 0.9406 C 0 0 0 0 0 0 2.2489 0.1804 -0.4363 C 0 0 0 0 0 0 0.1703 1.8442 -1.0638 H 0 0 0 0 0 0 5.2681 3.7370 -1.5851 H 0 0 0 0 0 0 4.5164 5.4013 -1.3349 H 0 0 0 0 0 0 1.4420 7.0527 1.3472 H 0 0 0 0 0 0 3.0403 8.2118 0.9033 H 0 0 0 0 0 0 3.0372 7.3064 2.4372 H 0 0 0 0 0 0 4.5542 7.6896 1.6326 H 0 0 0 0 0 0 -1.5035 5.3570 -1.5158 H 0 0 0 0 0 0 -1.9002 5.6540 -4.0437 H 0 0 0 0 0 0 -0.0053 4.4695 -5.4931 H 0 0 0 0 0 0 0.0996 0.1580 2.3357 H 0 0 0 0 0 0 -0.4350 -0.0996 0.6858 H 0 0 0 0 0 0 2.4429 0.0107 1.7091 H 0 0 0 0 0 0 1.6517 -1.3566 0.9726 H 0 0 0 0 0 0 3.2608 -0.1961 -0.5948 H 0 0 0 0 0 0 1.6329 -0.2289 -1.2377 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 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 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04139377 > 6_S_13_8_5_7 > 31.7202 > 0.00012239 > 1 > 5_S_18_4_6_23 > 6_S_13_8_5_7 > 5_S_18_4_6_23 > 6_S_13_8_5_7 > ZINC04139377-2428 $$$$ ZINC04139377 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.0067 4.1641 -0.3981 C 0 0 0 0 0 0 3.6057 3.5945 -0.2674 C 0 0 0 0 0 0 3.5018 2.3225 -0.3083 N 0 0 0 0 0 0 2.2952 1.6474 -0.1160 C 0 0 0 0 0 0 1.1202 2.3144 -0.0209 C 0 0 0 0 0 0 1.0361 3.8312 -0.1628 C 0 0 1 0 0 0 0.4819 4.1888 0.7065 H 0 0 0 0 0 0 2.4174 4.5101 -0.1108 C 0 0 0 0 0 0 2.5137 5.8434 0.1464 C 0 0 0 0 0 0 1.4055 6.5853 0.3229 O 0 0 0 0 0 0 3.7281 6.4843 0.2461 O 0 0 0 0 0 0 3.7273 7.8794 0.5248 C 0 0 0 0 0 0 0.2878 4.2129 -1.4134 C 0 0 0 0 0 0 -0.9813 4.7270 -1.4969 C 0 0 0 0 0 0 -1.4031 4.9709 -2.8364 C 0 0 0 0 0 0 -0.4492 4.6375 -3.7613 C 0 0 0 0 0 0 0.9877 4.0114 -3.0027 S 0 0 0 0 0 0 -0.1365 1.5821 0.2919 C 0 0 0 0 0 0 -1.1954 2.1364 0.5884 O 0 0 0 0 0 0 -0.1062 0.0539 0.2613 C 0 0 0 0 0 0 1.2319 -0.4765 0.7926 C 0 0 0 0 0 0 2.4133 0.1355 0.0263 C 0 0 0 0 0 0 5.7202 3.3835 -0.6645 H 0 0 0 0 0 0 5.0400 4.9210 -1.1814 H 0 0 0 0 0 0 5.3297 4.6020 0.5460 H 0 0 0 0 0 0 1.6666 7.4873 0.4000 H 0 0 0 0 0 0 3.2236 8.4440 -0.2612 H 0 0 0 0 0 0 3.2568 8.0957 1.4852 H 0 0 0 0 0 0 4.7565 8.2347 0.5761 H 0 0 0 0 0 0 -1.6167 4.9259 -0.6456 H 0 0 0 0 0 0 -2.3791 5.3728 -3.0674 H 0 0 0 0 0 0 -0.5006 4.7144 -4.8375 H 0 0 0 0 0 0 -0.9342 -0.3339 0.8549 H 0 0 0 0 0 0 -0.2654 -0.2720 -0.7665 H 0 0 0 0 0 0 1.3214 -0.2361 1.8533 H 0 0 0 0 0 0 1.2619 -1.5638 0.7200 H 0 0 0 0 0 0 3.3515 -0.1183 0.5223 H 0 0 0 0 0 0 2.4665 -0.2903 -0.9766 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 2 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 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 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 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04139377 > 6_R_13_5_8_7 > 31.6586 > 9.11834e-05 > 1 > 6_R_13_5_8_7 > 6_R_13_5_8_7 > ZINC04139377-2429 $$$$ ZINC04139377 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.0361 4.1274 -0.3428 C 0 0 0 0 0 0 3.6384 3.5429 -0.2285 C 0 0 0 0 0 0 3.5814 2.2737 -0.1428 N 0 0 0 0 0 0 2.3893 1.5826 0.0115 C 0 0 0 0 0 0 1.0757 2.2171 -0.4295 C 0 0 2 0 0 0 1.0506 3.7644 -0.3234 C 0 0 1 0 0 0 0.5532 4.0367 0.6088 H 0 0 0 0 0 0 2.4314 4.4487 -0.2235 C 0 0 0 0 0 0 2.5140 5.7914 0.0057 C 0 0 0 0 0 0 1.4017 6.5407 0.1100 O 0 0 0 0 0 0 3.7200 6.4343 0.1751 O 0 0 0 0 0 0 3.7055 7.8375 0.4105 C 0 0 0 0 0 0 0.2474 4.3175 -1.4733 C 0 0 0 0 0 0 -1.0584 4.7365 -1.4435 C 0 0 0 0 0 0 -1.5341 5.1874 -2.7092 C 0 0 0 0 0 0 -0.5853 5.1005 -3.6935 C 0 0 0 0 0 0 0.9138 4.4575 -3.0839 S 0 0 0 0 0 0 -0.1215 1.5141 0.2383 C 0 0 0 0 0 0 -1.0780 2.1119 0.7319 O 0 0 0 0 0 0 -0.0647 -0.0100 0.2184 C 0 0 0 0 0 0 1.2546 -0.5393 0.8195 C 0 0 0 0 0 0 2.4617 0.3443 0.5395 C 0 0 0 0 0 0 1.0134 1.9617 -1.4874 H 0 0 0 0 0 0 5.0828 4.8555 -1.1523 H 0 0 0 0 0 0 5.3290 4.6016 0.5936 H 0 0 0 0 0 0 1.6621 7.4407 0.2061 H 0 0 0 0 0 0 3.2524 8.3782 -0.4218 H 0 0 0 0 0 0 3.1778 8.0833 1.3333 H 0 0 0 0 0 0 4.7306 8.1934 0.5140 H 0 0 0 0 0 0 -1.6816 4.7280 -0.5602 H 0 0 0 0 0 0 -2.5425 5.5499 -2.8481 H 0 0 0 0 0 0 -0.6728 5.3681 -4.7365 H 0 0 0 0 0 0 -0.9253 -0.4214 0.7461 H 0 0 0 0 0 0 -0.1489 -0.3241 -0.8219 H 0 0 0 0 0 0 1.1532 -0.6348 1.9011 H 0 0 0 0 0 0 1.4568 -1.5387 0.4341 H 0 0 0 0 0 0 5.7672 3.3486 -0.5629 H 0 0 0 0 0 0 3.4226 -0.0551 0.8349 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 37 1 0 0 0 1 2 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 22 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 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 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 38 1 0 0 0 M END > ZINC04139377 > 6_S_13_8_5_7 > 32.0416 > 5.01658e-05 > 1 > 5_S_18_4_6_23 > 6_S_13_8_5_7 > 5_S_18_4_6_23 > 6_S_13_8_5_7 > ZINC04139377-2430 $$$$ ZINC04147175 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1575 0.8611 1.4539 C 0 0 0 0 0 0 -1.2534 1.0885 2.5012 C 0 0 0 0 0 0 -2.6051 0.5759 2.0337 C 0 0 0 0 0 0 -3.4775 1.4557 1.3611 C 0 0 0 0 0 0 -4.7400 1.0265 0.9025 C 0 0 0 0 0 0 -5.1299 -0.3154 1.1397 C 0 0 0 0 0 0 -4.2594 -1.1956 1.8113 C 0 0 0 0 0 0 -2.9868 -0.7656 2.2623 C 0 0 0 0 0 0 -2.0886 -1.5850 2.9152 O 0 0 0 0 0 0 -2.4591 -2.9345 3.1554 C 0 0 0 0 0 0 -6.3445 -0.8005 0.7401 O 0 0 0 0 0 0 -5.5939 1.9941 0.1976 C 0 0 0 0 0 0 -6.2924 1.8847 -1.0483 C 0 0 0 0 0 0 -6.9572 3.0675 -1.2061 C 0 0 0 0 0 0 -6.6365 3.8254 -0.1051 N 0 0 0 0 0 0 -5.8078 3.1869 0.7462 N 0 0 0 0 0 0 -6.9616 4.7668 0.0761 H 0 0 0 0 0 0 -6.2948 0.7588 -1.9998 C 0 0 0 0 0 0 -5.1223 0.0098 -2.2500 C 0 0 0 0 0 0 -5.1319 -1.0653 -3.1598 C 0 0 0 0 0 0 -6.3160 -1.4025 -3.8382 C 0 0 0 0 0 0 -7.4885 -0.6623 -3.6055 C 0 0 0 0 0 0 -7.4761 0.4118 -2.6941 C 0 0 0 0 0 0 -6.3274 -2.4334 -4.7146 F 0 0 0 0 0 0 -0.0411 -0.2013 1.2372 H 0 0 0 0 0 0 0.8029 1.2367 1.8067 H 0 0 0 0 0 0 -0.3943 1.3701 0.5193 H 0 0 0 0 0 0 -0.9813 0.6024 3.4389 H 0 0 0 0 0 0 -1.3320 2.1520 2.7293 H 0 0 0 0 0 0 -3.1795 2.4799 1.1892 H 0 0 0 0 0 0 -4.5981 -2.2077 1.9679 H 0 0 0 0 0 0 -3.3465 -2.9980 3.7866 H 0 0 0 0 0 0 -2.6383 -3.4709 2.2225 H 0 0 0 0 0 0 -1.6478 -3.4425 3.6763 H 0 0 0 0 0 0 -6.8304 -0.1914 0.2036 H 0 0 0 0 0 0 -7.5987 3.4296 -1.9966 H 0 0 0 0 0 0 -4.2003 0.2545 -1.7422 H 0 0 0 0 0 0 -4.2313 -1.6336 -3.3389 H 0 0 0 0 0 0 -8.3965 -0.9240 -4.1282 H 0 0 0 0 0 0 -8.3890 0.9642 -2.5258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 36 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 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 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04147175 > 28.9061 > 6.06218e-05 > 1 > ZINC04147175-2431 $$$$ ZINC04166104 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.8012 -3.1232 -1.0773 C 0 0 0 0 0 0 1.6874 -3.2735 -1.9495 C 0 0 0 0 0 0 0.7703 -2.3318 -1.5744 C 0 0 0 0 0 0 1.2484 -1.6046 -0.5200 O 0 0 0 0 0 0 2.4832 -2.0991 -0.2315 C 0 0 0 0 0 0 -0.5896 -1.9735 -2.0833 C 0 0 0 0 0 0 -1.1706 -0.8703 -1.3258 N 0 0 0 0 0 0 -2.3893 -0.3229 -1.5497 C 0 0 0 0 0 0 -3.4359 -0.8342 -2.7490 S 0 0 0 0 0 0 -2.5713 0.6754 -0.6426 N 0 0 0 0 0 0 -3.7108 1.5898 -0.4389 C 0 0 0 0 0 0 -3.3078 2.4996 0.7545 C 0 0 0 0 0 0 -4.4224 3.5159 1.0789 C 0 0 0 0 0 0 -5.7131 2.7601 1.4526 C 0 0 0 0 0 0 -6.1348 1.8690 0.2673 C 0 0 0 0 0 0 -5.0182 0.8477 -0.0412 C 0 0 0 0 0 0 -6.3896 2.7486 -0.9766 C 0 0 0 0 0 0 -5.0995 3.5170 -1.3387 C 0 0 0 0 0 0 -4.6783 4.4073 -0.1527 C 0 0 0 0 0 0 -3.9727 2.5121 -1.6631 C 0 0 0 0 0 0 3.7196 -3.6925 -1.0696 H 0 0 0 0 0 0 1.5699 -3.9844 -2.7548 H 0 0 0 0 0 0 2.9950 -1.6193 0.5907 H 0 0 0 0 0 0 -1.2441 -2.8440 -2.0195 H 0 0 0 0 0 0 -0.5239 -1.6975 -3.1368 H 0 0 0 0 0 0 -0.5836 -0.5183 -0.5862 H 0 0 0 0 0 0 -1.8162 0.8308 0.0036 H 0 0 0 0 0 0 -3.1016 1.8965 1.6403 H 0 0 0 0 0 0 -2.3852 3.0369 0.5289 H 0 0 0 0 0 0 -4.1131 4.1397 1.9183 H 0 0 0 0 0 0 -6.5084 3.4652 1.6983 H 0 0 0 0 0 0 -5.5544 2.1533 2.3452 H 0 0 0 0 0 0 -7.0497 1.3339 0.5247 H 0 0 0 0 0 0 -5.3644 0.1916 -0.8379 H 0 0 0 0 0 0 -4.8464 0.2068 0.8243 H 0 0 0 0 0 0 -6.7087 2.1300 -1.8171 H 0 0 0 0 0 0 -7.2046 3.4476 -0.7847 H 0 0 0 0 0 0 -5.2852 4.1427 -2.2125 H 0 0 0 0 0 0 -5.4555 5.1414 0.0648 H 0 0 0 0 0 0 -3.7817 4.9752 -0.4049 H 0 0 0 0 0 0 -3.0632 3.0455 -1.9420 H 0 0 0 0 0 0 -4.2668 1.9389 -2.5407 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 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC04166104 > 13.4955 > 0.000151267 > 1 > ZINC04166104-2432 $$$$ ZINC04177102 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.6646 0.9527 1.3411 C 0 0 0 0 0 0 -0.8453 1.7198 0.3233 C 0 0 0 0 0 0 -0.1114 1.0272 -0.6618 C 0 0 0 0 0 0 0.6473 1.7424 -1.6083 C 0 0 0 0 0 0 0.6799 3.1495 -1.5688 C 0 0 0 0 0 0 -0.0425 3.8465 -0.5781 C 0 0 0 0 0 0 -0.8105 3.1295 0.3613 C 0 0 0 0 0 0 -0.0179 5.1900 -0.5334 N 0 0 0 0 0 0 1.0700 6.0150 -0.2360 C 0 0 0 0 0 0 1.1564 7.3549 0.0742 C 0 0 0 0 0 0 2.5524 7.6660 0.2871 C 0 0 0 0 0 0 3.3123 8.8172 0.6214 C 0 0 0 0 0 0 4.7140 8.7619 0.7587 C 0 0 0 0 0 0 5.4021 7.5483 0.5684 C 0 0 0 0 0 0 4.6802 6.3872 0.2352 C 0 0 0 0 0 0 3.2815 6.4521 0.0989 C 0 0 0 0 0 0 2.3468 5.4843 -0.2112 N 0 0 0 0 0 0 2.5311 4.5085 -0.3848 H 0 0 0 0 0 0 6.9086 7.4966 0.7153 C 0 0 0 0 0 0 0.0879 8.3054 0.1830 N 0 3 0 0 0 0 -1.0636 7.8823 0.1219 O 0 0 0 0 0 0 0.3727 9.4889 0.3359 O 0 5 0 0 0 0 -1.0686 0.7553 2.2324 H 0 0 0 0 0 0 -2.5476 1.5200 1.6369 H 0 0 0 0 0 0 -2.0005 -0.0014 0.9338 H 0 0 0 0 0 0 -0.1318 -0.0528 -0.6992 H 0 0 0 0 0 0 1.1996 1.2117 -2.3699 H 0 0 0 0 0 0 1.2509 3.6920 -2.3084 H 0 0 0 0 0 0 -1.3682 3.6586 1.1206 H 0 0 0 0 0 0 -0.9203 5.6277 -0.3728 H 0 0 0 0 0 0 2.8103 9.7614 0.7743 H 0 0 0 0 0 0 5.2591 9.6612 1.0119 H 0 0 0 0 0 0 5.1958 5.4506 0.0842 H 0 0 0 0 0 0 7.3875 7.7166 -0.2391 H 0 0 0 0 0 0 7.2531 8.2269 1.4481 H 0 0 0 0 0 0 7.2363 6.5107 1.0459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04177102 > 23.7289 > 0.000122948 > 1 > ZINC04177102-2433 $$$$ ZINC04177114 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -8.1801 -2.3137 0.4159 C 0 0 0 0 0 0 -7.0447 -1.5342 0.0698 O 0 0 0 0 0 0 -5.8014 -2.1241 0.1483 C 0 0 0 0 0 0 -5.5786 -3.4615 0.5608 C 0 0 0 0 0 0 -4.2706 -3.9813 0.6080 C 0 0 0 0 0 0 -3.1746 -3.1758 0.2482 C 0 0 0 0 0 0 -3.3811 -1.8409 -0.1551 C 0 0 0 0 0 0 -4.6931 -1.3285 -0.2088 C 0 0 0 0 0 0 -2.3481 -1.0566 -0.5120 N 0 0 0 0 0 0 -0.9762 -1.0337 -0.1727 C 0 0 0 0 0 0 -0.4777 -1.3373 1.1467 C 0 0 0 0 0 0 -1.0637 -1.6906 2.3838 C 0 0 0 0 0 0 -0.2766 -1.9423 3.5271 C 0 0 0 0 0 0 1.1350 -1.8419 3.4665 C 0 0 0 0 0 0 1.7374 -1.4811 2.2477 C 0 0 0 0 0 0 0.9426 -1.2301 1.1154 C 0 0 0 0 0 0 1.2556 -0.8539 -0.1725 N 0 0 0 0 0 0 2.1685 -0.6751 -0.5633 H 0 0 0 0 0 0 0.1169 -0.7112 -0.9497 C 0 0 0 0 0 0 0.2092 -0.2978 -2.3209 N 0 3 0 0 0 0 1.3347 -0.1347 -2.7852 O 0 0 0 0 0 0 -0.8259 -0.1128 -2.9516 O 0 5 0 0 0 0 1.9775 -2.0709 4.5302 O 0 0 0 0 0 0 1.3990 -2.4292 5.7765 C 0 0 0 0 0 0 -8.2803 -3.1832 -0.2351 H 0 0 0 0 0 0 -8.1363 -2.6420 1.4552 H 0 0 0 0 0 0 -9.0798 -1.7098 0.2992 H 0 0 0 0 0 0 -6.3935 -4.1102 0.8433 H 0 0 0 0 0 0 -4.1064 -5.0026 0.9180 H 0 0 0 0 0 0 -2.1776 -3.5904 0.2819 H 0 0 0 0 0 0 -4.8652 -0.3085 -0.5191 H 0 0 0 0 0 0 -2.5782 -0.4416 -1.2841 H 0 0 0 0 0 0 -2.1393 -1.7623 2.4429 H 0 0 0 0 0 0 -0.7845 -2.2093 4.4416 H 0 0 0 0 0 0 2.8119 -1.3959 2.1965 H 0 0 0 0 0 0 0.8416 -3.3639 5.7027 H 0 0 0 0 0 0 2.1901 -2.5744 6.5119 H 0 0 0 0 0 0 0.7412 -1.6435 6.1506 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 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 10 1 0 0 0 9 32 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 35 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 20 22 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04177114 > 21.8789 > 6.86168e-05 > 1 > ZINC04177114-2434 $$$$ ZINC04183653 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2851 1.2435 0.8961 C 0 0 0 0 0 0 -4.9464 0.5871 -0.1549 C 0 0 0 0 0 0 -4.3515 -0.5351 -0.7607 C 0 0 0 0 0 0 -3.0921 -1.0219 -0.3340 C 0 0 0 0 0 0 -2.4170 -0.3371 0.7230 C 0 0 0 0 0 0 -3.0307 0.7805 1.3305 C 0 0 0 0 0 0 -1.2069 -0.7095 1.1926 N 0 0 0 0 0 0 0.0093 -0.1254 0.8199 C 0 0 0 0 0 0 1.2170 -0.7404 0.5670 C 0 0 0 0 0 0 2.2583 0.1778 0.1982 C 0 0 0 0 0 0 1.8205 1.4784 0.1878 C 0 0 0 0 0 0 0.1439 1.6078 0.6315 S 0 0 0 0 0 0 2.6484 2.6751 -0.1476 C 0 0 0 0 0 0 4.1524 2.3553 -0.1039 C 0 0 0 0 0 0 4.4603 1.0034 -0.7760 C 0 0 0 0 0 0 3.6945 -0.1672 -0.1232 C 0 0 0 0 0 0 1.5127 -2.1341 0.6438 C 0 0 0 0 0 0 1.7751 -3.2599 0.7075 N 0 0 0 0 0 0 -2.5349 -2.2150 -1.0138 N 0 3 0 0 0 0 -2.8767 -2.4249 -2.1743 O 0 0 0 0 0 0 -1.7812 -2.9566 -0.3889 O 0 5 0 0 0 0 -4.7366 2.1031 1.3705 H 0 0 0 0 0 0 -5.9102 0.9403 -0.4940 H 0 0 0 0 0 0 -4.8727 -1.0364 -1.5634 H 0 0 0 0 0 0 -2.5310 1.2937 2.1398 H 0 0 0 0 0 0 -1.1163 -1.7220 1.1983 H 0 0 0 0 0 0 2.4205 3.4968 0.5326 H 0 0 0 0 0 0 2.3793 3.0192 -1.1470 H 0 0 0 0 0 0 4.4773 2.3075 0.9365 H 0 0 0 0 0 0 4.7231 3.1605 -0.5679 H 0 0 0 0 0 0 5.5320 0.8016 -0.7669 H 0 0 0 0 0 0 4.1722 1.0706 -1.8261 H 0 0 0 0 0 0 4.2061 -0.4519 0.7972 H 0 0 0 0 0 0 3.7504 -1.0374 -0.7788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04183653 > 60.5767 > 0.00014879 > 1 > ZINC04183653-2435 $$$$ ZINC04193893 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2992 1.0935 -0.2439 C 0 0 0 0 0 0 1.4334 1.9180 -0.1684 C 0 0 0 0 0 0 1.2736 3.3043 -0.0051 C 0 0 0 0 0 0 -0.0176 3.8695 0.0935 C 0 0 0 0 0 0 -1.1803 3.0456 0.0453 C 0 0 0 0 0 0 -0.9907 1.6496 -0.1442 C 0 0 0 0 0 0 -2.5164 3.7325 0.1633 C 0 0 0 0 0 0 -2.5773 5.0302 0.2389 N 0 0 0 0 0 0 -1.4349 5.8015 0.2573 N 0 0 0 0 0 0 -1.5801 6.7970 0.3360 H 0 0 0 0 0 0 -0.1662 5.3596 0.2307 C 0 0 0 0 0 0 0.7970 6.1169 0.3007 O 0 0 0 0 0 0 -3.8079 2.9569 0.2176 C 0 0 0 0 0 0 -3.8757 1.7434 0.4002 O 0 0 0 0 0 0 -4.9192 3.7025 0.0823 N 0 0 0 0 0 0 -6.2885 3.2041 0.1188 C 0 0 0 0 0 0 -6.7088 2.6809 -1.2694 C 0 0 0 0 0 0 -8.1769 2.2247 -1.2785 C 0 0 0 0 0 0 -9.1148 3.3464 -0.8051 C 0 0 0 0 0 0 -8.7009 3.8633 0.5819 C 0 0 0 0 0 0 -7.2344 4.3245 0.5906 C 0 0 0 0 0 0 0.4153 0.0278 -0.3812 H 0 0 0 0 0 0 2.4231 1.4904 -0.2452 H 0 0 0 0 0 0 2.1478 3.9399 0.0380 H 0 0 0 0 0 0 -1.8153 0.9611 -0.2259 H 0 0 0 0 0 0 -4.7793 4.6955 -0.0357 H 0 0 0 0 0 0 -6.3485 2.3825 0.8367 H 0 0 0 0 0 0 -6.5665 3.4591 -2.0201 H 0 0 0 0 0 0 -6.0673 1.8482 -1.5624 H 0 0 0 0 0 0 -8.2899 1.3545 -0.6302 H 0 0 0 0 0 0 -8.4587 1.8998 -2.2806 H 0 0 0 0 0 0 -10.1432 2.9837 -0.7759 H 0 0 0 0 0 0 -9.0983 4.1669 -1.5239 H 0 0 0 0 0 0 -8.8392 3.0741 1.3224 H 0 0 0 0 0 0 -9.3517 4.6850 0.8827 H 0 0 0 0 0 0 -6.9595 4.6461 1.5962 H 0 0 0 0 0 0 -7.1303 5.1978 -0.0548 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 13 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 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 21 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04193893 > 46.6824 > 5.67258e-05 > 1 > ZINC04193893-2436 $$$$ ZINC04193893 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2131 1.1258 -0.4740 C 0 0 0 0 0 0 1.3357 1.9713 -0.4895 C 0 0 0 0 0 0 1.1854 3.3423 -0.2100 C 0 0 0 0 0 0 -0.0953 3.8707 0.0915 C 0 0 0 0 0 0 -1.2403 3.0271 0.1094 C 0 0 0 0 0 0 -1.0621 1.6471 -0.1833 C 0 0 0 0 0 0 -2.4928 3.6495 0.4084 C 0 0 0 0 0 0 -2.5721 4.9872 0.6495 N 0 0 0 0 0 0 -1.4914 5.7696 0.6310 N 0 0 0 0 0 0 1.5822 5.6186 0.5925 H 0 0 0 0 0 0 -0.2780 5.2458 0.3719 C 0 0 0 0 0 0 0.7894 6.0915 0.4129 O 0 0 0 0 0 0 -3.8120 2.9060 0.4891 C 0 0 0 0 0 0 -3.8983 1.7136 0.7852 O 0 0 0 0 0 0 -4.8878 3.6487 0.1884 N 0 0 0 0 0 0 -6.2727 3.1984 0.1848 C 0 0 0 0 0 0 -6.6318 2.5650 -1.1747 C 0 0 0 0 0 0 -8.1115 2.1517 -1.2291 C 0 0 0 0 0 0 -9.0358 3.3382 -0.9130 C 0 0 0 0 0 0 -8.6831 3.9675 0.4441 C 0 0 0 0 0 0 -7.2045 4.3846 0.4982 C 0 0 0 0 0 0 0.3290 0.0727 -0.6916 H 0 0 0 0 0 0 2.3101 1.5651 -0.7243 H 0 0 0 0 0 0 2.0578 3.9731 -0.2573 H 0 0 0 0 0 0 -1.8948 0.9599 -0.1895 H 0 0 0 0 0 0 -4.6864 4.6248 0.0150 H 0 0 0 0 0 0 -6.4023 2.4472 0.9676 H 0 0 0 0 0 0 -6.4238 3.2700 -1.9808 H 0 0 0 0 0 0 -6.0039 1.6917 -1.3582 H 0 0 0 0 0 0 -8.2910 1.3472 -0.5143 H 0 0 0 0 0 0 -8.3482 1.7466 -2.2135 H 0 0 0 0 0 0 -10.0761 3.0100 -0.9123 H 0 0 0 0 0 0 -8.9512 4.0896 -1.6997 H 0 0 0 0 0 0 -8.8909 3.2546 1.2434 H 0 0 0 0 0 0 -9.3205 4.8326 0.6303 H 0 0 0 0 0 0 -6.9757 4.7900 1.4850 H 0 0 0 0 0 0 -7.0340 5.1926 -0.2150 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 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 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 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 21 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04193893 > 47.817 > 0.000105211 > 1 > ZINC04193893-2437 $$$$ ZINC04217587 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -10.8964 2.8910 0.0553 C 0 0 0 0 0 0 -9.4706 2.5091 -0.3079 C 0 0 0 0 0 0 -8.4423 2.6914 0.6385 C 0 0 0 0 0 0 -7.1072 2.3501 0.3415 C 0 0 0 0 0 0 -6.8091 1.8147 -0.9372 C 0 0 0 0 0 0 -7.8347 1.6306 -1.8867 C 0 0 0 0 0 0 -9.1614 1.9753 -1.5770 C 0 0 0 0 0 0 -10.1207 1.7928 -2.4928 N 0 0 0 0 0 0 -5.1673 1.3605 -1.3935 S 0 3 0 0 0 0 -4.2534 1.7475 0.0401 C 0 0 0 0 0 0 -2.8119 1.5109 0.0778 C 0 0 0 0 0 0 -2.0654 1.7929 1.1749 C 0 0 0 0 0 0 -2.7234 2.3588 2.3532 C 0 0 0 0 0 0 -4.0461 2.6052 2.3952 C 0 0 0 0 0 0 -4.9227 2.3184 1.2459 C 0 0 0 0 0 0 -6.1634 2.5716 1.3527 N 0 0 0 0 0 0 -0.6933 1.5447 1.1881 N 0 0 0 0 0 0 0.1097 1.3165 -0.0120 C 0 0 0 0 0 0 0.0888 1.5197 2.4231 C 0 0 0 0 0 0 -11.5511 2.0211 -0.0065 H 0 0 0 0 0 0 -10.9615 3.2864 1.0694 H 0 0 0 0 0 0 -11.2711 3.6555 -0.6259 H 0 0 0 0 0 0 -8.6812 3.1007 1.6109 H 0 0 0 0 0 0 -7.6033 1.2223 -2.8599 H 0 0 0 0 0 0 -9.9582 1.4142 -3.4157 H 0 0 0 0 0 0 -11.0832 2.0337 -2.2907 H 0 0 0 0 0 0 -2.3449 1.0831 -0.7965 H 0 0 0 0 0 0 -2.1452 2.6092 3.2311 H 0 0 0 0 0 0 -4.5159 3.0292 3.2722 H 0 0 0 0 0 0 0.0056 0.2856 -0.3523 H 0 0 0 0 0 0 1.1700 1.5038 0.1661 H 0 0 0 0 0 0 -0.1953 1.9827 -0.8195 H 0 0 0 0 0 0 1.0393 0.9990 2.2972 H 0 0 0 0 0 0 0.3045 2.5346 2.7599 H 0 0 0 0 0 0 -0.4517 1.0022 3.2167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 9 1 M END > ZINC04217587 > -14.9282 > 0.000120622 > 1 > ZINC04217587-2438 $$$$ ZINC04227359 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.5885 1.4951 5.0254 C 0 0 0 0 0 0 -3.8585 1.3245 4.1587 C 0 0 0 0 0 0 -4.6674 2.6300 4.3075 C 0 0 0 0 0 0 -4.6485 0.1457 4.7657 C 0 0 0 0 0 0 -3.5391 1.0451 2.6679 C 0 0 0 0 0 0 -2.1954 0.9657 2.2168 C 0 0 0 0 0 0 -1.8653 0.6917 0.8761 C 0 0 0 0 0 0 -2.9067 0.4824 -0.0542 C 0 0 0 0 0 0 -4.2446 0.5576 0.3647 C 0 0 0 0 0 0 -4.5713 0.8496 1.7070 C 0 0 0 0 0 0 -5.8962 0.9121 2.0656 O 0 0 0 0 0 0 -6.7394 1.7155 1.3376 C 0 0 0 0 0 0 -6.4174 3.0616 1.0573 C 0 0 0 0 0 0 -7.3054 3.8636 0.3152 C 0 0 0 0 0 0 -8.5230 3.3255 -0.1452 C 0 0 0 0 0 0 -8.8508 1.9851 0.1384 C 0 0 0 0 0 0 -7.9610 1.1847 0.8805 C 0 0 0 0 0 0 -9.3681 4.0872 -0.8506 N 0 0 0 0 0 0 -0.5246 0.6417 0.5629 O 0 0 0 0 0 0 -0.1600 0.3661 -0.7815 C 0 0 0 0 0 0 -1.9803 2.3367 4.6915 H 0 0 0 0 0 0 -2.8419 1.6864 6.0688 H 0 0 0 0 0 0 -1.9671 0.5987 5.0143 H 0 0 0 0 0 0 -5.6531 2.5684 3.8514 H 0 0 0 0 0 0 -4.8315 2.8784 5.3564 H 0 0 0 0 0 0 -4.1451 3.4707 3.8499 H 0 0 0 0 0 0 -4.0965 -0.7893 4.6640 H 0 0 0 0 0 0 -4.8392 0.2993 5.8282 H 0 0 0 0 0 0 -5.6190 0.0010 4.2943 H 0 0 0 0 0 0 -1.3657 1.1089 2.8893 H 0 0 0 0 0 0 -2.7090 0.2631 -1.0917 H 0 0 0 0 0 0 -5.0326 0.3936 -0.3555 H 0 0 0 0 0 0 -5.4856 3.4788 1.4095 H 0 0 0 0 0 0 -7.0406 4.8894 0.1058 H 0 0 0 0 0 0 -9.7812 1.5595 -0.2073 H 0 0 0 0 0 0 -8.2136 0.1581 1.0996 H 0 0 0 0 0 0 -10.2876 3.7549 -1.1027 H 0 0 0 0 0 0 -9.2004 5.0744 -0.9796 H 0 0 0 0 0 0 -0.5176 -0.6146 -1.0983 H 0 0 0 0 0 0 0.9267 0.3632 -0.8659 H 0 0 0 0 0 0 -0.5413 1.1283 -1.4623 H 0 0 0 0 0 0 1 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 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 19 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC04227359 > 2.17759 > 8.63709e-05 > 1 > ZINC04227359-2439 $$$$ ZINC04234725 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.8973 1.5413 -1.3914 C 0 0 0 0 0 0 -0.1523 1.0986 -0.1175 C 0 0 0 0 0 0 -0.7629 1.5321 1.2498 C 0 0 0 0 0 0 -0.8271 3.0746 1.3077 C 0 0 0 0 0 0 -2.1895 0.9520 1.3722 C 0 0 0 0 0 0 0.0784 1.0277 2.4434 C 0 0 0 0 0 0 1.2566 0.2595 2.2786 C 0 0 0 0 0 0 1.9888 -0.1824 3.3946 C 0 0 0 0 0 0 1.5661 0.1296 4.6979 C 0 0 0 0 0 0 0.3924 0.9017 4.8999 C 0 0 0 0 0 0 -0.3296 1.3354 3.7644 C 0 0 0 0 0 0 -0.0946 1.2915 6.2394 C 0 0 0 0 0 0 -0.8927 2.3660 6.5667 C 0 0 0 0 0 0 -1.2483 2.4625 8.2700 S 0 0 0 0 0 0 -0.2880 1.0176 8.4966 C 0 0 0 0 0 0 0.2372 0.5344 7.3764 N 0 0 0 0 0 0 -0.1007 0.4437 9.7327 N 0 0 0 0 0 0 2.3162 -0.3280 5.7416 O 0 0 0 0 0 0 -0.3746 1.1767 -2.2760 H 0 0 0 0 0 0 -1.9096 1.1422 -1.4379 H 0 0 0 0 0 0 -0.9514 2.6253 -1.4830 H 0 0 0 0 0 0 -0.0787 0.0105 -0.1496 H 0 0 0 0 0 0 0.8676 1.4789 -0.1925 H 0 0 0 0 0 0 -1.4487 3.4899 0.5158 H 0 0 0 0 0 0 -1.2499 3.4367 2.2440 H 0 0 0 0 0 0 0.1675 3.5116 1.2110 H 0 0 0 0 0 0 -2.1747 -0.1373 1.3212 H 0 0 0 0 0 0 -2.6682 1.2246 2.3119 H 0 0 0 0 0 0 -2.8483 1.3107 0.5826 H 0 0 0 0 0 0 1.6319 -0.0144 1.3057 H 0 0 0 0 0 0 2.8845 -0.7688 3.2508 H 0 0 0 0 0 0 -1.2273 1.9128 3.9142 H 0 0 0 0 0 0 -1.2878 3.1191 5.9041 H 0 0 0 0 0 0 -0.6731 0.7345 10.5103 H 0 0 0 0 0 0 0.2929 -0.4834 9.7846 H 0 0 0 0 0 0 1.8548 -0.1568 6.5589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC04234725 > -12.485 > 8.209e-05 > 1 > ZINC04234725-2440 $$$$ ZINC04235099 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8210 -9.2173 1.6377 C 0 0 0 0 0 0 -0.5941 -7.7669 1.2083 C 0 0 0 0 0 0 0.1037 -7.7740 -0.0280 O 0 0 0 0 0 0 0.4250 -6.5671 -0.6203 C 0 0 0 0 0 0 0.0933 -5.3141 -0.0563 C 0 0 0 0 0 0 0.4460 -4.1166 -0.7042 C 0 0 0 0 0 0 1.1422 -4.0259 -1.9399 C 0 0 0 0 0 0 1.3556 -2.6796 -2.3437 C 0 0 0 0 0 0 0.7844 -1.9361 -1.3454 C 0 0 0 0 0 0 0.2471 -2.7845 -0.3770 N 0 0 0 0 0 0 -0.2181 -2.4160 0.4407 H 0 0 0 0 0 0 0.6796 -0.4872 -1.1871 C 0 0 0 0 0 0 1.1356 0.3050 -2.0105 O 0 0 0 0 0 0 0.0386 -0.1299 -0.0576 O 0 0 0 0 0 0 -0.1348 1.2479 0.2235 C 0 0 0 0 0 0 1.4625 -5.3574 -2.4823 C 0 0 0 0 0 0 1.1196 -6.5921 -1.8510 C 0 0 0 0 0 0 1.4594 -7.8372 -2.4296 C 0 0 0 0 0 0 2.1489 -7.8954 -3.6506 C 0 0 0 0 0 0 2.5002 -6.7017 -4.2960 C 0 0 0 0 0 0 2.1591 -5.4668 -3.7149 C 0 0 0 0 0 0 0.1279 -9.7401 1.7595 H 0 0 0 0 0 0 -1.3558 -9.2656 2.5861 H 0 0 0 0 0 0 -1.4070 -9.7565 0.8932 H 0 0 0 0 0 0 -0.0136 -7.2456 1.9710 H 0 0 0 0 0 0 -1.5554 -7.2621 1.1008 H 0 0 0 0 0 0 -0.4357 -5.2417 0.8801 H 0 0 0 0 0 0 1.8611 -2.3676 -3.2457 H 0 0 0 0 0 0 0.8293 1.7513 0.3075 H 0 0 0 0 0 0 -0.7134 1.7348 -0.5627 H 0 0 0 0 0 0 -0.6677 1.3721 1.1660 H 0 0 0 0 0 0 1.1917 -8.7607 -1.9375 H 0 0 0 0 0 0 2.4053 -8.8498 -4.0869 H 0 0 0 0 0 0 3.0311 -6.7294 -5.2365 H 0 0 0 0 0 0 2.4420 -4.5630 -4.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 17 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 16 2 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04235099 > 13.3426 > 0.000135913 > 1 > ZINC04235099-2441 $$$$ ZINC04235328 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.4520 2.7783 1.5203 C 0 0 0 0 0 0 9.1875 4.2915 1.7753 C 0 0 0 0 0 0 7.7653 4.5852 2.3245 C 0 0 1 0 0 0 7.5141 4.0892 3.2627 H 0 0 0 0 0 0 7.7373 6.1327 2.3879 C 0 0 0 0 0 0 8.5361 6.5298 1.1162 C 0 0 0 0 0 0 8.9422 5.1592 0.5055 C 0 0 2 0 0 0 7.6341 4.5498 -0.0277 C 0 0 0 0 0 0 7.3351 4.4115 -1.2162 O 0 0 0 0 0 0 6.8579 4.1903 1.1656 C 0 0 0 0 0 0 5.6535 3.5876 1.2048 C 0 0 0 0 0 0 4.8950 3.2212 0.0995 N 0 0 0 0 0 0 3.6870 2.6227 0.0548 C 0 0 0 0 0 0 3.1348 2.3517 -1.2144 C 0 0 0 0 0 0 1.8776 1.7290 -1.3312 C 0 0 0 0 0 0 1.1592 1.3710 -0.1769 C 0 0 0 0 0 0 1.6995 1.6364 1.0957 C 0 0 0 0 0 0 2.9575 2.2595 1.2118 C 0 0 0 0 0 0 -0.0567 0.7688 -0.3020 O 0 0 0 0 0 0 10.0796 5.2195 -0.5280 C 0 0 0 0 0 0 10.3477 4.7724 2.6902 C 0 0 0 0 0 0 10.4110 2.6291 1.0230 H 0 0 0 0 0 0 9.4907 2.2298 2.4620 H 0 0 0 0 0 0 8.7023 2.2788 0.9067 H 0 0 0 0 0 0 8.2115 6.5092 3.2947 H 0 0 0 0 0 0 6.7184 6.5236 2.3723 H 0 0 0 0 0 0 9.4059 7.1382 1.3643 H 0 0 0 0 0 0 7.9277 7.1188 0.4269 H 0 0 0 0 0 0 5.2141 3.3557 2.1611 H 0 0 0 0 0 0 5.3152 3.4362 -0.8003 H 0 0 0 0 0 0 3.6712 2.6190 -2.1129 H 0 0 0 0 0 0 1.4647 1.5262 -2.3085 H 0 0 0 0 0 0 1.1603 1.3679 1.9915 H 0 0 0 0 0 0 3.3390 2.4474 2.2019 H 0 0 0 0 0 0 -0.4693 0.5631 0.5222 H 0 0 0 0 0 0 9.8144 5.8716 -1.3608 H 0 0 0 0 0 0 10.9987 5.6018 -0.0854 H 0 0 0 0 0 0 10.2915 4.2327 -0.9404 H 0 0 0 0 0 0 10.3285 5.8306 2.9410 H 0 0 0 0 0 0 10.3435 4.2290 3.6355 H 0 0 0 0 0 0 11.3134 4.5876 2.2188 H 0 0 0 0 0 0 1 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 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 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 29 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 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 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04235328 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > 64.8729 > 8.79469e-05 > 1 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > ZINC04235328-2442 $$$$ ZINC04235376 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.0958 1.3961 1.5592 C 0 0 0 0 0 0 -0.6230 1.7907 1.2596 C 0 0 0 0 0 0 -0.0428 1.1847 -0.0467 C 0 0 1 0 0 0 0.0208 0.0966 -0.0659 H 0 0 0 0 0 0 -0.9527 1.7979 -1.1397 C 0 0 0 0 0 0 -1.1959 3.2341 -0.5990 C 0 0 0 0 0 0 -0.4185 3.2477 0.7475 C 0 0 2 0 0 0 1.0702 3.2260 0.3576 C 0 0 0 0 0 0 1.8609 4.1614 0.4840 O 0 0 0 0 0 0 1.3061 1.8836 -0.1786 C 0 0 0 0 0 0 2.4876 1.4095 -0.6100 C 0 0 0 0 0 0 2.7012 0.1272 -1.1015 N 0 0 0 0 0 0 3.8778 -0.4836 -1.3530 C 0 0 0 0 0 0 5.1292 0.0901 -1.0274 C 0 0 0 0 0 0 6.3243 -0.5987 -1.3100 C 0 0 0 0 0 0 6.2817 -1.8670 -1.9182 C 0 0 0 0 0 0 5.0409 -2.4472 -2.2404 C 0 0 0 0 0 0 3.8466 -1.7579 -1.9567 C 0 0 0 0 0 0 7.4182 -2.5208 -2.1871 N 0 0 0 0 0 0 -0.8041 4.3847 1.7089 C 0 0 0 0 0 0 0.1841 1.4013 2.5330 C 0 0 0 0 0 0 -2.1785 0.3239 1.7393 H 0 0 0 0 0 0 -2.4557 1.9002 2.4565 H 0 0 0 0 0 0 -2.8062 1.6339 0.7706 H 0 0 0 0 0 0 -0.4683 1.8037 -2.1177 H 0 0 0 0 0 0 -1.8864 1.2451 -1.2468 H 0 0 0 0 0 0 -2.2582 3.4335 -0.4573 H 0 0 0 0 0 0 -0.8242 3.9925 -1.2912 H 0 0 0 0 0 0 3.3513 2.0586 -0.6168 H 0 0 0 0 0 0 1.8793 -0.4388 -1.2542 H 0 0 0 0 0 0 5.2009 1.0545 -0.5507 H 0 0 0 0 0 0 7.2683 -0.1423 -1.0514 H 0 0 0 0 0 0 4.9919 -3.4208 -2.7049 H 0 0 0 0 0 0 2.9053 -2.2199 -2.2131 H 0 0 0 0 0 0 7.4196 -3.4037 -2.6769 H 0 0 0 0 0 0 8.3212 -2.1010 -2.0190 H 0 0 0 0 0 0 -0.6460 5.3580 1.2432 H 0 0 0 0 0 0 -1.8519 4.3209 2.0001 H 0 0 0 0 0 0 -0.2013 4.3555 2.6169 H 0 0 0 0 0 0 1.2554 1.5923 2.4727 H 0 0 0 0 0 0 -0.1802 1.9436 3.4061 H 0 0 0 0 0 0 0.0756 0.3377 2.7479 H 0 0 0 0 0 0 1 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 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 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 29 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 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 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC04235376 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > 60.8159 > 7.84539e-05 > 1 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > 3_R_10_2_5_4 > 7_S_8_2_6_20 > ZINC04235376-2443 $$$$ ZINC04245274 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.8336 6.6575 1.4796 C 0 0 0 0 0 0 -1.3110 6.4410 0.0536 C 0 0 0 0 0 0 -0.0762 5.6546 0.0357 N 0 0 0 0 0 0 1.1262 6.4902 0.0385 C 0 0 0 0 0 0 1.6384 6.7648 -1.3813 C 0 0 0 0 0 0 -0.0474 4.2904 0.0175 C 0 0 0 0 0 0 1.1656 3.5825 -0.1638 C 0 0 0 0 0 0 1.1946 2.1746 -0.1829 C 0 0 0 0 0 0 0.0112 1.4236 -0.0198 C 0 0 0 0 0 0 -1.2019 2.1201 0.1612 C 0 0 0 0 0 0 -1.2302 3.5283 0.1795 C 0 0 0 0 0 0 0.0362 -0.0478 -0.0438 C 0 0 0 0 0 0 -1.0304 -0.9183 -0.0810 C 0 0 0 0 0 0 -0.5436 -2.5916 -0.0971 S 0 0 0 0 0 0 1.1206 -2.0515 -0.0518 C 0 0 0 0 0 0 1.2611 -0.7317 -0.0260 N 0 0 0 0 0 0 2.1791 -2.9310 -0.0409 N 0 0 0 0 0 0 -2.0471 5.7131 1.9797 H 0 0 0 0 0 0 -1.1058 7.1956 2.0872 H 0 0 0 0 0 0 -2.7530 7.2428 1.4695 H 0 0 0 0 0 0 -1.1373 7.4109 -0.4153 H 0 0 0 0 0 0 -2.0720 5.9658 -0.5662 H 0 0 0 0 0 0 0.9145 7.4397 0.5328 H 0 0 0 0 0 0 1.9064 6.0298 0.6454 H 0 0 0 0 0 0 2.5337 7.3858 -1.3555 H 0 0 0 0 0 0 1.8897 5.8429 -1.9054 H 0 0 0 0 0 0 0.8893 7.2887 -1.9751 H 0 0 0 0 0 0 2.1018 4.0990 -0.3013 H 0 0 0 0 0 0 2.1397 1.6722 -0.3282 H 0 0 0 0 0 0 -2.1268 1.5818 0.2952 H 0 0 0 0 0 0 -2.1854 4.0045 0.3307 H 0 0 0 0 0 0 -2.0802 -0.6774 -0.1066 H 0 0 0 0 0 0 2.0145 -3.9042 0.1632 H 0 0 0 0 0 0 3.0939 -2.5702 0.1811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC04245274 > -26.3158 > 5.54656e-05 > 1 > ZINC04245274-2444 $$$$ ZINC04245307 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -9.8562 0.9986 0.0686 C 0 0 0 0 0 0 -8.3803 1.1994 0.0601 C 0 0 0 0 0 0 -7.3116 0.3477 0.0192 C 0 0 0 0 0 0 -6.1583 1.1794 0.0361 C 0 0 0 0 0 0 -6.5922 2.4772 0.0859 C 0 0 0 0 0 0 -7.9560 2.4953 0.1009 O 0 0 0 0 0 0 -5.9232 3.8105 0.1254 C 0 0 0 0 0 0 -4.7769 0.6889 0.0046 C 0 0 0 0 0 0 -4.3527 -0.6167 -0.0454 C 0 0 0 0 0 0 -2.6168 -0.7574 -0.0685 S 0 0 0 0 0 0 -2.5019 1.0004 -0.0084 C 0 0 0 0 0 0 -3.7029 1.5866 0.0246 N 0 0 0 0 0 0 -1.2174 1.7059 0.0028 C 0 0 0 0 0 0 -1.1961 3.1186 0.0518 C 0 0 0 0 0 0 0.0269 3.8164 0.0633 C 0 0 0 0 0 0 1.2425 3.1088 0.0260 C 0 0 0 0 0 0 1.2345 1.7019 -0.0230 C 0 0 0 0 0 0 0.0105 1.0040 -0.0345 C 0 0 0 0 0 0 2.3922 1.0283 -0.0586 N 0 0 0 0 0 0 -10.2971 1.4226 0.9708 H 0 0 0 0 0 0 -10.3155 1.4841 -0.7925 H 0 0 0 0 0 0 -10.1074 -0.0614 0.0342 H 0 0 0 0 0 0 -7.3557 -0.7299 -0.0179 H 0 0 0 0 0 0 -5.3015 3.9536 -0.7582 H 0 0 0 0 0 0 -6.6538 4.6184 0.1613 H 0 0 0 0 0 0 -5.2831 3.8922 1.0037 H 0 0 0 0 0 0 -4.9619 -1.5058 -0.0700 H 0 0 0 0 0 0 -2.1236 3.6728 0.0808 H 0 0 0 0 0 0 0.0320 4.8957 0.1009 H 0 0 0 0 0 0 2.1739 3.6558 0.0353 H 0 0 0 0 0 0 0.0203 -0.0742 -0.0722 H 0 0 0 0 0 0 2.4222 0.0197 -0.0941 H 0 0 0 0 0 0 3.2827 1.5042 -0.0513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC04245307 > -4.38439 > 8.98523e-05 > 1 > ZINC04245307-2445 $$$$ ZINC04251127 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.7849 3.0381 1.1266 C 0 0 0 0 0 0 8.5846 2.5649 -0.1848 C 0 0 0 0 0 0 7.3005 2.1666 -0.6062 C 0 0 0 0 0 0 6.2061 2.2380 0.2798 C 0 0 0 0 0 0 6.4128 2.7154 1.6001 C 0 0 0 0 0 0 7.6991 3.1139 2.0205 C 0 0 0 0 0 0 5.2298 2.7816 2.5245 C 0 0 0 0 0 0 5.3218 3.1823 3.6832 O 0 0 0 0 0 0 4.0701 2.3726 1.9943 N 0 0 0 0 0 0 3.2443 2.3963 2.5733 H 0 0 0 0 0 0 3.9531 1.9155 0.6810 C 0 0 0 0 0 0 4.9345 1.8345 -0.1652 N 0 0 0 0 0 0 2.5331 1.5086 0.3144 C 0 0 0 0 0 0 1.2657 1.6596 1.6215 S 0 0 0 0 0 0 -0.2052 1.0431 0.7546 C 0 0 0 0 0 0 -1.2671 0.5916 1.7724 C 0 0 0 0 0 0 -2.5418 0.0889 1.0748 C 0 0 0 0 0 0 -3.1144 1.1554 0.1279 C 0 0 0 0 0 0 -2.0598 1.6144 -0.8915 C 0 0 0 0 0 0 -0.7848 2.1126 -0.1908 C 0 0 0 0 0 0 9.7706 3.3431 1.4477 H 0 0 0 0 0 0 9.4175 2.5069 -0.8702 H 0 0 0 0 0 0 7.1573 1.8049 -1.6143 H 0 0 0 0 0 0 7.8503 3.4768 3.0277 H 0 0 0 0 0 0 2.5540 0.4719 -0.0228 H 0 0 0 0 0 0 2.2236 2.1062 -0.5427 H 0 0 0 0 0 0 0.0940 0.1722 0.1694 H 0 0 0 0 0 0 -0.8618 -0.1959 2.4090 H 0 0 0 0 0 0 -1.5185 1.4216 2.4345 H 0 0 0 0 0 0 -3.2890 -0.1863 1.8201 H 0 0 0 0 0 0 -2.3186 -0.8192 0.5131 H 0 0 0 0 0 0 -3.4608 2.0122 0.7080 H 0 0 0 0 0 0 -3.9895 0.7623 -0.3913 H 0 0 0 0 0 0 -2.4712 2.4048 -1.5205 H 0 0 0 0 0 0 -1.8120 0.7879 -1.5591 H 0 0 0 0 0 0 -1.0119 3.0172 0.3753 H 0 0 0 0 0 0 -0.0502 2.3985 -0.9430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04251127 > -11.1939 > 0.000146935 > 1 > ZINC04251127-2446 $$$$ ZINC04251127 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.4051 3.4824 0.8476 C 0 0 0 0 0 0 7.5445 4.0880 -0.0904 C 0 0 0 0 0 0 6.1943 3.6940 -0.1715 C 0 0 0 0 0 0 5.7128 2.6904 0.6925 C 0 0 0 0 0 0 6.5686 2.0770 1.6367 C 0 0 0 0 0 0 7.9202 2.4785 1.7106 C 0 0 0 0 0 0 5.9977 0.9998 2.5443 C 0 0 0 0 0 0 6.7391 0.4636 3.3671 O 0 0 0 0 0 0 4.6445 0.6583 2.4079 N 0 0 0 0 0 0 3.8092 2.6960 -0.0049 H 0 0 0 0 0 0 3.9500 1.2859 1.5073 C 0 0 0 0 0 0 4.4393 2.2714 0.6650 N 0 0 0 0 0 0 2.4783 0.9651 1.3077 C 0 0 0 0 0 0 1.6281 1.8998 -0.0114 S 0 0 0 0 0 0 -0.0386 1.1870 0.0834 C 0 0 0 0 0 0 -0.8311 1.7773 1.2654 C 0 0 0 0 0 0 -2.2610 1.2143 1.3229 C 0 0 0 0 0 0 -3.0046 1.4415 -0.0029 C 0 0 0 0 0 0 -2.2184 0.8551 -1.1860 C 0 0 0 0 0 0 -0.7896 1.4208 -1.2391 C 0 0 0 0 0 0 9.4401 3.7878 0.9063 H 0 0 0 0 0 0 7.9219 4.8566 -0.7490 H 0 0 0 0 0 0 5.5440 4.1650 -0.8941 H 0 0 0 0 0 0 8.5870 2.0196 2.4267 H 0 0 0 0 0 0 1.9619 1.1374 2.2519 H 0 0 0 0 0 0 2.3849 -0.0999 1.0924 H 0 0 0 0 0 0 0.0684 0.1106 0.2265 H 0 0 0 0 0 0 -0.3247 1.5690 2.2075 H 0 0 0 0 0 0 -0.8717 2.8636 1.1731 H 0 0 0 0 0 0 -2.8108 1.6799 2.1417 H 0 0 0 0 0 0 -2.2252 0.1468 1.5444 H 0 0 0 0 0 0 -3.1579 2.5105 -0.1586 H 0 0 0 0 0 0 -3.9976 0.9926 0.0445 H 0 0 0 0 0 0 -2.7378 1.0693 -2.1207 H 0 0 0 0 0 0 -2.1790 -0.2316 -1.0979 H 0 0 0 0 0 0 -0.8295 2.4893 -1.4554 H 0 0 0 0 0 0 -0.2429 0.9610 -2.0634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04251127 > -4.32586 > 0.000122023 > 1 > ZINC04251127-2447 $$$$ ZINC04251127 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.4299 3.5343 0.9200 C 0 0 0 0 0 0 7.7520 3.9561 -0.2386 C 0 0 0 0 0 0 6.4538 3.4798 -0.5027 C 0 0 0 0 0 0 5.8124 2.5873 0.3762 C 0 0 0 0 0 0 6.5003 2.1740 1.5423 C 0 0 0 0 0 0 7.8076 2.6413 1.8135 C 0 0 0 0 0 0 5.8072 1.2821 2.3821 C 0 0 0 0 0 0 6.3665 0.8276 3.5388 O 0 0 0 0 0 0 4.5762 0.8519 2.0873 N 0 0 0 0 0 0 7.0996 1.3553 3.7987 H 0 0 0 0 0 0 4.0224 1.3091 0.9710 C 0 0 0 0 0 0 4.5792 2.1423 0.0995 N 0 0 0 0 0 0 2.6084 0.8500 0.6720 C 0 0 0 0 0 0 1.4106 2.0851 1.2666 S 0 0 0 0 0 0 -0.1535 1.2766 0.8332 C 0 0 0 0 0 0 -1.3011 1.8573 1.6778 C 0 0 0 0 0 0 -2.6507 1.2147 1.3170 C 0 0 0 0 0 0 -2.9518 1.3596 -0.1831 C 0 0 0 0 0 0 -1.8097 0.7837 -1.0353 C 0 0 0 0 0 0 -0.4611 1.4257 -0.6691 C 0 0 0 0 0 0 9.4302 3.8963 1.1200 H 0 0 0 0 0 0 8.2268 4.6416 -0.9259 H 0 0 0 0 0 0 5.9248 3.7951 -1.3886 H 0 0 0 0 0 0 8.3483 2.3218 2.6905 H 0 0 0 0 0 0 2.4184 -0.1085 1.1559 H 0 0 0 0 0 0 2.4935 0.7026 -0.4014 H 0 0 0 0 0 0 -0.0567 0.2174 1.0765 H 0 0 0 0 0 0 -1.0938 1.7084 2.7383 H 0 0 0 0 0 0 -1.3589 2.9362 1.5259 H 0 0 0 0 0 0 -3.4482 1.6733 1.9028 H 0 0 0 0 0 0 -2.6373 0.1584 1.5889 H 0 0 0 0 0 0 -3.0955 2.4133 -0.4273 H 0 0 0 0 0 0 -3.8890 0.8572 -0.4259 H 0 0 0 0 0 0 -2.0205 0.9411 -2.0938 H 0 0 0 0 0 0 -1.7527 -0.2959 -0.8899 H 0 0 0 0 0 0 -0.4777 2.4838 -0.9348 H 0 0 0 0 0 0 0.3286 0.9731 -1.2682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04251127 > -82.4446 > 9.37676e-05 > 1 > ZINC04251127-2448 $$$$ ZINC04266959 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1885 1.0522 0.0859 C 0 0 0 0 0 0 -0.7066 1.5853 1.2419 C 0 0 0 0 0 0 -2.1872 1.1291 1.1728 C 0 0 1 0 0 0 -2.3082 0.0644 1.3750 H 0 0 0 0 0 0 -2.8856 2.0058 2.2339 C 0 0 0 0 0 0 -2.0697 3.3154 2.2748 C 0 0 0 0 0 0 -0.9179 3.1360 1.2503 C 0 0 2 0 0 0 -1.4376 3.5946 -0.1300 C 0 0 0 0 0 0 -0.8437 4.5623 -0.7473 N 0 0 0 0 0 0 -1.3005 4.9908 -1.9201 N 0 0 0 0 0 0 -0.7368 5.9828 -2.6394 C 0 0 0 0 0 0 0.4168 6.6706 -2.1961 C 0 0 0 0 0 0 0.9763 7.7015 -2.9762 C 0 0 0 0 0 0 0.3885 8.0541 -4.2059 C 0 0 0 0 0 0 -0.7598 7.3735 -4.6535 C 0 0 0 0 0 0 -1.3192 6.3426 -3.8729 C 0 0 0 0 0 0 -2.6683 2.8980 -0.7122 C 0 0 0 0 0 0 -2.7911 1.4539 -0.2052 C 0 0 0 0 0 0 -3.3855 0.5995 -0.8591 O 0 0 0 0 0 0 0.3431 3.9240 1.6889 C 0 0 0 0 0 0 -0.0559 1.0475 2.5463 C 0 0 0 0 0 0 0.2306 -0.0375 0.0968 H 0 0 0 0 0 0 1.2122 1.4146 0.1855 H 0 0 0 0 0 0 -0.1419 1.3406 -0.9116 H 0 0 0 0 0 0 -3.9356 2.1927 2.0003 H 0 0 0 0 0 0 -2.8698 1.5118 3.2059 H 0 0 0 0 0 0 -1.6760 3.4623 3.2814 H 0 0 0 0 0 0 -2.6865 4.1912 2.0632 H 0 0 0 0 0 0 -2.1215 4.5704 -2.3295 H 0 0 0 0 0 0 0.8801 6.4120 -1.2553 H 0 0 0 0 0 0 1.8575 8.2199 -2.6281 H 0 0 0 0 0 0 0.8181 8.8448 -4.8042 H 0 0 0 0 0 0 -1.2126 7.6417 -5.5967 H 0 0 0 0 0 0 -2.1997 5.8319 -4.2332 H 0 0 0 0 0 0 -2.6383 2.8705 -1.8002 H 0 0 0 0 0 0 -3.5685 3.4362 -0.4189 H 0 0 0 0 0 0 1.1761 3.7567 1.0052 H 0 0 0 0 0 0 0.1510 4.9975 1.7147 H 0 0 0 0 0 0 0.6776 3.6459 2.6874 H 0 0 0 0 0 0 0.9974 1.3221 2.6109 H 0 0 0 0 0 0 -0.5320 1.4118 3.4554 H 0 0 0 0 0 0 -0.0989 -0.0416 2.5814 H 0 0 0 0 0 0 1 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 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 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 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC04266959 > 3_R_18_2_5_4 > 7_S_8_2_6_20 > 47.1966 > 0.000107856 > 1 > 3_R_18_2_5_4 > 7_S_8_2_6_20 > 3_R_18_2_5_4 > 7_S_8_2_6_20 > ZINC04266959-2449 $$$$ ZINC04268527 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.1080 -1.5197 0.0885 C 0 0 0 0 0 0 -4.7299 -0.1582 0.0912 C 0 0 0 0 0 0 -3.3738 0.2325 0.0657 C 0 0 0 0 0 0 -2.4464 -0.8042 0.0381 C 0 0 0 0 0 0 -2.8157 -2.1654 0.0352 C 0 0 0 0 0 0 -4.1501 -2.5574 0.0602 C 0 0 0 0 0 0 -1.6898 -2.9492 0.0053 N 0 0 0 0 0 0 -1.6989 -3.9567 -0.0025 H 0 0 0 0 0 0 -0.6519 -2.0960 -0.0099 C 0 0 0 0 0 0 -1.0995 -0.8366 0.0094 N 0 0 0 0 0 0 -0.0962 0.0257 -0.0051 C 0 0 0 0 0 0 1.0309 -0.7121 -0.0347 N 0 0 0 0 0 0 0.6556 -2.0880 -0.0376 N 0 0 0 0 0 0 -0.2416 1.7841 0.0119 S 0 0 0 0 0 0 1.5232 2.2156 -0.0521 C 0 0 0 0 0 0 1.7536 3.7385 -0.0552 C 0 0 0 0 0 0 1.2408 4.4045 -1.3512 C 0 0 0 0 0 0 1.4942 5.9211 -1.3513 C 0 0 0 0 0 0 2.9812 6.2383 -1.1337 C 0 0 0 0 0 0 3.4996 5.5857 0.1564 C 0 0 0 0 0 0 3.2457 4.0693 0.1533 C 0 0 0 0 0 0 -6.1580 -1.7744 0.1086 H 0 0 0 0 0 0 -5.4964 0.6034 0.1133 H 0 0 0 0 0 0 -3.0857 1.2735 0.0678 H 0 0 0 0 0 0 -4.4499 -3.5952 0.0584 H 0 0 0 0 0 0 2.0079 1.7685 0.8170 H 0 0 0 0 0 0 1.9757 1.7600 -0.9342 H 0 0 0 0 0 0 1.2012 4.1597 0.7866 H 0 0 0 0 0 0 1.7297 3.9537 -2.2159 H 0 0 0 0 0 0 0.1730 4.2218 -1.4754 H 0 0 0 0 0 0 0.9003 6.3905 -0.5658 H 0 0 0 0 0 0 1.1554 6.3542 -2.2932 H 0 0 0 0 0 0 3.1301 7.3180 -1.0917 H 0 0 0 0 0 0 3.5613 5.8799 -1.9852 H 0 0 0 0 0 0 3.0082 6.0377 1.0192 H 0 0 0 0 0 0 4.5660 5.7840 0.2708 H 0 0 0 0 0 0 3.5951 3.6422 1.0943 H 0 0 0 0 0 0 3.8403 3.6032 -0.6338 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 26 1 0 0 0 15 27 1 0 0 0 16 21 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04268527 > 29.3215 > 0.000118388 > 1 > ZINC04268527-2450 $$$$ ZINC04275810 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.9299 8.8935 0.1234 C 0 0 0 0 0 0 -5.8173 7.3856 -0.0086 C 0 0 0 0 0 0 -4.5586 6.8053 -0.2673 C 0 0 0 0 0 0 -4.4282 5.4094 -0.3942 C 0 0 0 0 0 0 -5.5585 4.5705 -0.2533 C 0 0 0 0 0 0 -6.8188 5.1572 -0.0095 C 0 0 0 0 0 0 -6.9562 6.5558 0.1179 C 0 0 0 0 0 0 -8.3289 7.1456 0.3861 C 0 0 0 0 0 0 -5.4466 3.0779 -0.3958 C 0 0 0 0 0 0 -6.3989 2.4178 -0.8097 O 0 0 0 0 0 0 -4.2724 2.5686 0.0111 N 0 0 0 0 0 0 -3.8318 1.2815 0.0263 C 0 0 0 0 0 0 -2.5199 0.8797 0.2068 C 0 0 0 0 0 0 -2.3721 -0.5453 0.2418 C 0 0 0 0 0 0 -3.5483 -1.2175 0.0543 C 0 0 0 0 0 0 -4.8771 -0.1198 -0.1486 S 0 0 0 0 0 0 -1.3773 1.8340 0.3836 C 0 0 0 0 0 0 -1.5296 2.9852 0.7936 O 0 0 0 0 0 0 -0.1874 1.3683 -0.0140 N 0 0 0 0 0 0 1.0430 2.1459 0.0319 C 0 0 0 0 0 0 -6.3212 9.1623 1.1047 H 0 0 0 0 0 0 -4.9600 9.3775 0.0064 H 0 0 0 0 0 0 -6.5978 9.2939 -0.6394 H 0 0 0 0 0 0 -3.6827 7.4287 -0.3744 H 0 0 0 0 0 0 -3.4523 4.9966 -0.6067 H 0 0 0 0 0 0 -7.6864 4.5179 0.0808 H 0 0 0 0 0 0 -8.3319 7.6925 1.3289 H 0 0 0 0 0 0 -8.6137 7.8283 -0.4145 H 0 0 0 0 0 0 -9.0906 6.3680 0.4482 H 0 0 0 0 0 0 -3.6028 3.2543 0.3352 H 0 0 0 0 0 0 -1.4200 -1.0283 0.4054 H 0 0 0 0 0 0 -3.7273 -2.2831 0.0309 H 0 0 0 0 0 0 -0.1528 0.4376 -0.3984 H 0 0 0 0 0 0 1.8830 1.5534 -0.3305 H 0 0 0 0 0 0 0.9589 3.0381 -0.5909 H 0 0 0 0 0 0 1.2621 2.4629 1.0529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04275810 > 3.80494 > 0.000140126 > 1 > ZINC04275810-2451 $$$$ ZINC04277133 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1564 6.0881 -0.4524 C 0 0 0 0 0 0 0.0089 5.2472 -0.0124 C 0 0 0 0 0 0 1.2004 5.6215 0.6698 C 0 0 0 0 0 0 1.9220 4.4663 0.8379 C 0 0 0 0 0 0 1.1780 3.4734 0.2061 N 0 0 0 0 0 0 0.0044 3.9498 -0.2765 N 0 0 0 0 0 0 1.4730 2.0962 0.0521 C 0 0 0 0 0 0 0.5009 1.1267 0.3810 C 0 0 0 0 0 0 0.7896 -0.2447 0.2376 C 0 0 0 0 0 0 2.0491 -0.6530 -0.2427 C 0 0 0 0 0 0 3.0177 0.3101 -0.5864 C 0 0 0 0 0 0 2.7297 1.6817 -0.4428 C 0 0 0 0 0 0 3.1297 4.1254 1.4616 N 0 0 0 0 0 0 3.5328 4.8169 2.6780 C 0 0 0 0 0 0 4.3464 3.9111 3.6088 C 0 0 0 0 0 0 4.7894 4.8054 5.0822 Cl 0 0 0 0 0 0 1.5439 6.9881 1.0925 N 0 3 0 0 0 0 0.6202 7.7448 1.3735 O 0 0 0 0 0 0 2.7240 7.3169 1.1180 O 0 5 0 0 0 0 -1.7362 6.4288 0.4055 H 0 0 0 0 0 0 -0.8197 6.9702 -0.9969 H 0 0 0 0 0 0 -1.8288 5.5330 -1.1075 H 0 0 0 0 0 0 -0.4683 1.4394 0.7431 H 0 0 0 0 0 0 0.0419 -0.9822 0.4915 H 0 0 0 0 0 0 2.2680 -1.7052 -0.3572 H 0 0 0 0 0 0 3.9784 -0.0037 -0.9691 H 0 0 0 0 0 0 3.4706 2.4152 -0.7280 H 0 0 0 0 0 0 3.3579 3.1421 1.4071 H 0 0 0 0 0 0 4.1357 5.6859 2.4107 H 0 0 0 0 0 0 2.6543 5.1896 3.2079 H 0 0 0 0 0 0 3.7792 3.0330 3.9195 H 0 0 0 0 0 0 5.2721 3.5770 3.1385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04277133 > 39.1966 > 8.61222e-05 > 1 > ZINC04277133-2452 $$$$ ZINC04288772 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.1513 10.2177 0.7317 C 0 0 0 0 0 0 -0.7754 9.6880 0.3819 C 0 0 0 0 0 0 0.2205 10.5692 -0.0784 C 0 0 0 0 0 0 1.5027 10.0824 -0.3898 C 0 0 0 0 0 0 1.8042 8.7106 -0.2522 C 0 0 0 0 0 0 0.7968 7.8142 0.1905 C 0 0 0 0 0 0 -0.4832 8.3163 0.5151 C 0 0 0 0 0 0 1.0601 6.3261 0.3678 C 0 0 0 0 0 0 -0.0704 5.5495 -0.0156 O 0 0 0 0 0 0 0.0137 4.1755 0.0615 C 0 0 0 0 0 0 1.0895 3.4599 0.6479 C 0 0 0 0 0 0 1.0573 2.0502 0.6692 C 0 0 0 0 0 0 -0.0435 1.3735 0.1084 C 0 0 0 0 0 0 -1.0600 3.4382 -0.4832 C 0 0 0 0 0 0 -2.0946 4.0709 -1.0503 N 0 0 0 0 0 0 -0.1463 -0.1386 0.0977 C 0 0 0 0 0 0 3.2107 8.2402 -0.5826 C 0 0 0 0 0 0 -2.7765 10.2639 -0.1603 H 0 0 0 0 0 0 -2.6443 9.5814 1.4670 H 0 0 0 0 0 0 -2.0829 11.2217 1.1525 H 0 0 0 0 0 0 0.0096 11.6240 -0.1868 H 0 0 0 0 0 0 2.2569 10.7774 -0.7314 H 0 0 0 0 0 0 -1.2477 7.6449 0.8766 H 0 0 0 0 0 0 1.2991 6.1583 1.4190 H 0 0 0 0 0 0 1.9180 6.0142 -0.2275 H 0 0 0 0 0 0 1.9370 3.9652 1.0853 H 0 0 0 0 0 0 1.8743 1.4975 1.1166 H 0 0 0 0 0 0 -2.0650 5.0817 -1.1085 H 0 0 0 0 0 0 -2.8618 3.6122 -1.5151 H 0 0 0 0 0 0 -1.0301 -0.4696 0.6447 H 0 0 0 0 0 0 -0.2127 -0.5143 -0.9242 H 0 0 0 0 0 0 0.7254 -0.5989 0.5650 H 0 0 0 0 0 0 3.2052 7.6080 -1.4707 H 0 0 0 0 0 0 3.8735 9.0834 -0.7819 H 0 0 0 0 0 0 3.6379 7.6800 0.2494 H 0 0 0 0 0 0 -1.0507 2.0876 -0.4417 N 0 3 0 0 0 0 -1.8325 1.5610 -0.8357 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 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 14 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 16 1 0 0 0 13 36 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC04288772 > 21.4176 > 8.99711e-05 > 1 > ZINC04288772-2453 $$$$ ZINC04293333 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.3566 2.1240 3.8281 C 0 0 0 0 0 0 3.8559 1.4678 2.6867 C 0 0 0 0 0 0 3.1317 1.5021 1.4793 C 0 0 0 0 0 0 1.9033 2.1941 1.4081 C 0 0 0 0 0 0 1.4062 2.8491 2.5561 C 0 0 0 0 0 0 2.1316 2.8148 3.7624 C 0 0 0 0 0 0 1.1105 2.2304 0.1073 C 0 0 2 0 0 0 1.6938 1.6923 -0.6405 H 0 0 0 0 0 0 0.9188 3.6277 -0.4671 C 0 0 0 0 0 0 -0.2802 4.0395 -0.9305 C 0 0 0 0 0 0 -0.5431 5.4188 -1.5063 C 0 0 0 0 0 0 0.5609 6.4189 -1.1269 C 0 0 0 0 0 0 1.9493 5.8022 -1.3456 C 0 0 0 0 0 0 2.1460 4.5352 -0.4915 C 0 0 0 0 0 0 -1.4077 3.2547 -0.8898 O 0 0 0 0 0 0 -1.3610 2.0101 -0.3101 C 0 0 0 0 0 0 -0.2155 1.4906 0.1877 C 0 0 0 0 0 0 -0.1856 0.1966 0.7929 C 0 0 0 0 0 0 -0.2048 -0.8680 1.2505 N 0 0 0 0 0 0 -2.6004 1.3988 -0.3009 N 0 0 0 0 0 0 3.9122 2.0955 4.7542 H 0 0 0 0 0 0 4.7945 0.9352 2.7381 H 0 0 0 0 0 0 3.5261 0.9917 0.6124 H 0 0 0 0 0 0 0.4671 3.3826 2.5132 H 0 0 0 0 0 0 1.7474 3.3174 4.6382 H 0 0 0 0 0 0 -0.6022 5.3223 -2.5908 H 0 0 0 0 0 0 -1.5149 5.7785 -1.1666 H 0 0 0 0 0 0 0.4534 7.3333 -1.7116 H 0 0 0 0 0 0 0.4527 6.7062 -0.0799 H 0 0 0 0 0 0 2.0666 5.5511 -2.4009 H 0 0 0 0 0 0 2.7292 6.5294 -1.1160 H 0 0 0 0 0 0 2.3744 4.8213 0.5359 H 0 0 0 0 0 0 3.0066 3.9745 -0.8578 H 0 0 0 0 0 0 -2.7684 0.4867 0.1048 H 0 0 0 0 0 0 -3.4129 1.8652 -0.6807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04293333 > 7_R_17_9_4_8 > 34.0115 > 8.46156e-05 > 1 > 7_R_17_9_4_8 > 7_R_17_9_4_8 > ZINC04293333-2454 $$$$ ZINC04294191 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5759 10.7603 0.4940 C 0 0 0 0 0 0 -2.8887 10.0073 0.2616 C 0 0 0 0 0 0 -2.6264 8.6156 0.2293 O 0 0 0 0 0 0 -3.6434 7.7546 0.0353 C 0 0 0 0 0 0 -4.8150 8.1013 -0.1214 O 0 0 0 0 0 0 -3.2272 6.3496 0.0255 C 0 0 0 0 0 0 -3.9823 5.2115 -0.1524 C 0 0 0 0 0 0 -3.2287 4.0343 -0.0943 N 0 0 0 0 0 0 -1.9256 4.2523 0.1032 C 0 0 0 0 0 0 -1.5387 5.9610 0.2745 S 0 0 0 0 0 0 -0.9397 3.1759 0.2286 C 0 0 0 0 0 0 -1.1454 1.8668 0.5787 C 0 0 0 0 0 0 0.0687 1.2028 0.5818 N 0 0 0 0 0 0 0.1700 0.2260 0.8133 H 0 0 0 0 0 0 1.0880 2.0555 0.2137 C 0 0 0 0 0 0 0.4773 3.3253 -0.0324 C 0 0 0 0 0 0 1.3427 4.3673 -0.4568 C 0 0 0 0 0 0 2.7298 4.1630 -0.6082 C 0 0 0 0 0 0 3.2962 2.9030 -0.3437 C 0 0 0 0 0 0 2.4700 1.8425 0.0672 C 0 0 0 0 0 0 -5.4596 5.1106 -0.3874 C 0 0 0 0 0 0 -1.1184 10.4667 1.4391 H 0 0 0 0 0 0 -0.8611 10.5561 -0.3034 H 0 0 0 0 0 0 -1.7460 11.8364 0.5241 H 0 0 0 0 0 0 -3.3417 10.3209 -0.6801 H 0 0 0 0 0 0 -3.5985 10.2321 1.0591 H 0 0 0 0 0 0 -2.0749 1.3742 0.8304 H 0 0 0 0 0 0 0.9423 5.3426 -0.6795 H 0 0 0 0 0 0 3.3619 4.9783 -0.9321 H 0 0 0 0 0 0 4.3601 2.7506 -0.4618 H 0 0 0 0 0 0 2.8971 0.8712 0.2639 H 0 0 0 0 0 0 -6.0194 5.5424 0.4423 H 0 0 0 0 0 0 -5.7501 5.6421 -1.2936 H 0 0 0 0 0 0 -5.7812 4.0747 -0.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04294191 > 3.47778 > 0.000176846 > 1 > ZINC04294191-2455 $$$$ ZINC04299240 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.4118 2.5804 -2.5195 C 0 0 0 0 0 0 -7.3259 4.0910 -2.2875 C 0 0 0 0 0 0 -6.4687 4.3428 -1.1887 O 0 0 0 0 0 0 -6.2151 5.6127 -0.8311 C 0 0 0 0 0 0 -6.6955 6.6136 -1.3654 O 0 0 0 0 0 0 -5.2533 5.7265 0.3523 C 0 0 0 0 0 0 -3.8654 5.4275 -0.1443 C 0 0 0 0 0 0 -3.0903 6.1955 -0.9796 C 0 0 0 0 0 0 -1.5367 5.4680 -1.2813 S 0 0 0 0 0 0 -1.9776 4.1402 -0.2086 C 0 0 0 0 0 0 -3.2123 4.2681 0.2879 N 0 0 0 0 0 0 -1.1156 2.9876 0.0640 C 0 0 0 0 0 0 -1.4772 1.7262 0.4594 C 0 0 0 0 0 0 -0.3395 0.9493 0.5908 N 0 0 0 0 0 0 -0.3545 -0.0204 0.8693 H 0 0 0 0 0 0 0.7882 1.6901 0.3057 C 0 0 0 0 0 0 0.3300 3.0043 -0.0239 C 0 0 0 0 0 0 1.3325 3.9609 -0.3313 C 0 0 0 0 0 0 2.7022 3.6255 -0.3289 C 0 0 0 0 0 0 3.1139 2.3183 -0.0125 C 0 0 0 0 0 0 2.1513 1.3457 0.3092 C 0 0 0 0 0 0 -6.4282 2.1621 -2.7346 H 0 0 0 0 0 0 -7.8091 2.0712 -1.6413 H 0 0 0 0 0 0 -8.0642 2.3538 -3.3626 H 0 0 0 0 0 0 -8.3169 4.5002 -2.0857 H 0 0 0 0 0 0 -6.9405 4.5869 -3.1798 H 0 0 0 0 0 0 -5.5547 5.0259 1.1307 H 0 0 0 0 0 0 -5.3120 6.7298 0.7730 H 0 0 0 0 0 0 -3.3443 7.1365 -1.4456 H 0 0 0 0 0 0 -2.4687 1.3370 0.6467 H 0 0 0 0 0 0 1.0539 4.9747 -0.5673 H 0 0 0 0 0 0 3.4410 4.3777 -0.5691 H 0 0 0 0 0 0 4.1653 2.0658 -0.0113 H 0 0 0 0 0 0 2.4611 0.3430 0.5607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04299240 > 15.9117 > 0.000103805 > 1 > ZINC04299240-2456 $$$$ ZINC04300899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.6754 5.1914 -2.8274 C 0 0 0 0 0 0 -9.1819 4.8924 -1.4073 C 0 0 0 0 0 0 -7.8593 4.1140 -1.3967 C 0 0 0 0 0 0 -7.3668 3.8155 0.0331 C 0 0 0 0 0 0 -6.0900 3.0643 0.0352 N 0 0 0 0 0 0 -6.1382 1.7053 0.0220 C 0 0 0 0 0 0 -7.1995 1.0760 -0.0036 O 0 0 0 0 0 0 -4.8419 0.9344 0.0371 C 0 0 0 0 0 0 -4.8404 -0.4793 0.0395 C 0 0 0 0 0 0 -3.6467 -1.2148 0.0554 C 0 0 0 0 0 0 -2.4181 -0.5399 0.0671 C 0 0 0 0 0 0 -2.3577 0.8717 0.0620 C 0 0 0 0 0 0 -3.5881 1.5933 0.0492 C 0 0 0 0 0 0 -3.6222 3.0080 0.0485 C 0 0 0 0 0 0 -2.3854 3.6913 0.0621 C 0 0 0 0 0 0 -1.1618 3.0063 0.0735 C 0 0 0 0 0 0 -1.1444 1.6037 0.0708 C 0 0 0 0 0 0 0.0451 0.9808 0.0750 N 0 0 0 0 0 0 -4.9256 3.7667 0.0348 C 0 0 0 0 0 0 -4.8905 5.0002 0.0211 O 0 0 0 0 0 0 -8.9515 5.7920 -3.3793 H 0 0 0 0 0 0 -9.8460 4.2720 -3.3885 H 0 0 0 0 0 0 -10.6150 5.7442 -2.8043 H 0 0 0 0 0 0 -9.9457 4.3249 -0.8737 H 0 0 0 0 0 0 -9.0596 5.8308 -0.8646 H 0 0 0 0 0 0 -7.1020 4.6866 -1.9348 H 0 0 0 0 0 0 -7.9892 3.1789 -1.9439 H 0 0 0 0 0 0 -8.1399 3.2708 0.5789 H 0 0 0 0 0 0 -7.2691 4.7508 0.5880 H 0 0 0 0 0 0 -5.7806 -1.0140 0.0308 H 0 0 0 0 0 0 -3.6738 -2.2952 0.0601 H 0 0 0 0 0 0 -1.5103 -1.1228 0.0844 H 0 0 0 0 0 0 -2.3733 4.7725 0.0639 H 0 0 0 0 0 0 -0.2408 3.5711 0.0848 H 0 0 0 0 0 0 0.0993 -0.0112 -0.0993 H 0 0 0 0 0 0 0.8983 1.4997 -0.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 M END > ZINC04300899 > 24.06 > 9.08936e-05 > 1 > ZINC04300899-2457 $$$$ ZINC04302682 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1973 -3.1058 1.8856 C 0 0 0 0 0 0 -0.4442 -2.2849 0.8326 C 0 0 0 0 0 0 -0.6291 -0.7720 1.0257 C 0 0 0 0 0 0 0.1206 0.0593 -0.0252 C 0 0 0 0 0 0 -0.0803 1.5243 0.1716 C 0 0 0 0 0 0 0.7921 2.2967 0.8342 N 0 0 0 0 0 0 1.6552 1.9803 1.2501 H 0 0 0 0 0 0 0.2840 3.5868 0.8716 C 0 0 0 0 0 0 -0.9262 3.4949 0.2293 C 0 0 0 0 0 0 -1.1435 2.2031 -0.2407 N 0 0 0 0 0 0 -1.8650 4.5952 0.0043 C 0 0 0 0 0 0 -3.1886 4.6043 0.2664 C 0 0 0 0 0 0 -4.1485 5.6484 -0.0746 C 0 0 0 0 0 0 -3.9967 6.8838 -0.7303 C 0 0 0 0 0 0 -5.1508 7.6796 -0.9174 C 0 0 0 0 0 0 -6.4172 7.2388 -0.4567 C 0 0 0 0 0 0 -6.5521 5.9941 0.1996 C 0 0 0 0 0 0 -5.3889 5.2253 0.3708 C 0 0 0 0 0 0 -5.2346 3.9802 0.9821 N 0 0 0 0 0 0 -3.9544 3.5788 0.9867 C 0 0 0 0 0 0 -3.5697 2.5799 1.5882 O 0 0 0 0 0 0 -1.0534 -4.1743 1.7237 H 0 0 0 0 0 0 -0.8496 -2.8724 2.8925 H 0 0 0 0 0 0 -2.2689 -2.9062 1.8478 H 0 0 0 0 0 0 -0.7919 -2.5712 -0.1611 H 0 0 0 0 0 0 0.6167 -2.5348 0.8726 H 0 0 0 0 0 0 -0.2927 -0.4831 2.0220 H 0 0 0 0 0 0 -1.6911 -0.5225 0.9804 H 0 0 0 0 0 0 -0.2296 -0.1999 -1.0250 H 0 0 0 0 0 0 1.1874 -0.1631 0.0008 H 0 0 0 0 0 0 0.7840 4.4160 1.3497 H 0 0 0 0 0 0 -1.4497 5.4373 -0.5255 H 0 0 0 0 0 0 -3.0310 7.2145 -1.0826 H 0 0 0 0 0 0 -5.0661 8.6333 -1.4186 H 0 0 0 0 0 0 -7.2880 7.8600 -0.6090 H 0 0 0 0 0 0 -7.5134 5.6518 0.5539 H 0 0 0 0 0 0 -5.9809 3.4746 1.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 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 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 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 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 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M END > ZINC04302682 > 10.9624 > 0.000101124 > 1 > ZINC04302682-2458 $$$$ ZINC04302682 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.4508 -3.0939 2.5643 C 0 0 0 0 0 0 -0.3620 -2.3823 1.2094 C 0 0 0 0 0 0 -0.3882 -0.8524 1.3463 C 0 0 0 0 0 0 -0.3002 -0.1327 -0.0070 C 0 0 0 0 0 0 -0.3275 1.3518 0.1395 C 0 0 0 0 0 0 0.7230 2.1149 0.4219 N 0 0 0 0 0 0 -2.3885 1.7186 -0.1571 H 0 0 0 0 0 0 0.2181 3.4153 0.4904 C 0 0 0 0 0 0 -1.1382 3.3950 0.2523 C 0 0 0 0 0 0 -1.4512 2.0665 0.0377 N 0 0 0 0 0 0 -2.0899 4.4683 0.2210 C 0 0 0 0 0 0 -3.4251 4.5336 0.0059 C 0 0 0 0 0 0 -4.2484 5.7401 0.0118 C 0 0 0 0 0 0 -3.9260 7.0931 0.2258 C 0 0 0 0 0 0 -4.9728 8.0420 0.1640 C 0 0 0 0 0 0 -6.3038 7.6356 -0.1057 C 0 0 0 0 0 0 -6.6116 6.2726 -0.3185 C 0 0 0 0 0 0 -5.5516 5.3534 -0.2510 C 0 0 0 0 0 0 -5.5738 3.9687 -0.4187 N 0 0 0 0 0 0 -4.3539 3.4300 -0.2796 C 0 0 0 0 0 0 -4.1315 2.2241 -0.3860 O 0 0 0 0 0 0 -0.4282 -4.1767 2.4379 H 0 0 0 0 0 0 0.3837 -2.8185 3.2102 H 0 0 0 0 0 0 -1.3748 -2.8400 3.0847 H 0 0 0 0 0 0 -1.1885 -2.7092 0.5770 H 0 0 0 0 0 0 0.5542 -2.6887 0.7024 H 0 0 0 0 0 0 0.4409 -0.5256 1.9761 H 0 0 0 0 0 0 -1.3013 -0.5451 1.8579 H 0 0 0 0 0 0 -1.1211 -0.4401 -0.6558 H 0 0 0 0 0 0 0.6228 -0.4078 -0.5188 H 0 0 0 0 0 0 0.8650 4.2535 0.7060 H 0 0 0 0 0 0 -1.6199 5.4211 0.4120 H 0 0 0 0 0 0 -2.9117 7.4020 0.4313 H 0 0 0 0 0 0 -4.7550 9.0884 0.3243 H 0 0 0 0 0 0 -7.0906 8.3750 -0.1490 H 0 0 0 0 0 0 -7.6238 5.9563 -0.5244 H 0 0 0 0 0 0 -6.4076 3.4414 -0.6200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 32 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 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 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M END > ZINC04302682 > 14.0799 > 9.19833e-05 > 1 > ZINC04302682-2459 $$$$ ZINC04312943 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0786 8.8263 -1.6309 C 0 0 0 0 0 0 0.8770 8.1607 0.0450 S 0 0 0 0 0 0 0.9585 6.3985 -0.0294 C 0 0 0 0 0 0 0.9882 5.6734 1.1758 C 0 0 0 0 0 0 1.0497 4.2668 1.1566 C 0 0 0 0 0 0 1.0812 3.5655 -0.0687 C 0 0 0 0 0 0 1.0475 4.3009 -1.2748 C 0 0 0 0 0 0 0.9873 5.7087 -1.2586 C 0 0 0 0 0 0 1.1424 2.0890 -0.0845 C 0 0 0 0 0 0 -0.0513 1.3284 0.0377 C 0 0 0 0 0 0 0.0252 -0.0846 0.0458 C 0 0 0 0 0 0 2.3915 -0.0224 -0.2025 C 0 0 0 0 0 0 2.3801 1.3987 -0.2094 C 0 0 0 0 0 0 3.6298 2.1436 -0.3389 C 0 0 0 0 0 0 4.6252 2.7189 -0.4430 N 0 0 0 0 0 0 3.5092 -0.7685 -0.3135 N 0 0 0 0 0 0 -1.1999 -0.9797 0.1712 C 0 0 0 0 0 0 -2.4320 -0.2346 0.6977 C 0 0 0 0 0 0 -2.6153 1.1045 -0.0223 C 0 0 0 0 0 0 -1.4053 2.0279 0.1865 C 0 0 0 0 0 0 1.0835 9.9161 -1.5982 H 0 0 0 0 0 0 2.0212 8.4948 -2.0667 H 0 0 0 0 0 0 0.2573 8.5109 -2.2744 H 0 0 0 0 0 0 0.9641 6.2035 2.1179 H 0 0 0 0 0 0 1.0702 3.7313 2.0951 H 0 0 0 0 0 0 1.0649 3.7897 -2.2267 H 0 0 0 0 0 0 0.9603 6.2450 -2.1948 H 0 0 0 0 0 0 3.5078 -1.7783 -0.3007 H 0 0 0 0 0 0 4.4263 -0.3459 -0.4059 H 0 0 0 0 0 0 -1.4227 -1.3888 -0.8156 H 0 0 0 0 0 0 -0.9835 -1.8291 0.8209 H 0 0 0 0 0 0 -3.3220 -0.8559 0.5869 H 0 0 0 0 0 0 -2.3187 -0.0500 1.7672 H 0 0 0 0 0 0 -2.7515 0.9168 -1.0887 H 0 0 0 0 0 0 -3.5266 1.6012 0.3155 H 0 0 0 0 0 0 -1.4513 2.4551 1.1896 H 0 0 0 0 0 0 -1.4802 2.8655 -0.5087 H 0 0 0 0 0 0 1.2245 -0.6911 -0.0764 N 0 3 0 0 0 0 1.2159 -1.7136 -0.0697 H 0 0 0 0 0 0 1 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 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04312943 > 44.3322 > 6.58727e-05 > 1 > ZINC04312943-2460 $$$$ ZINC04316909 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5370 0.9013 0.0686 C 0 0 0 0 0 0 -1.2320 1.6694 0.0345 C 0 0 0 0 0 0 -0.0053 0.9785 -0.0419 C 0 0 0 0 0 0 1.2069 1.6941 -0.0749 C 0 0 0 0 0 0 1.1971 3.1014 -0.0281 C 0 0 0 0 0 0 -0.0266 3.7978 0.0555 C 0 0 0 0 0 0 -1.2399 3.0786 0.0839 C 0 0 0 0 0 0 -0.0392 5.3135 0.1026 C 0 0 0 0 0 0 -0.1379 5.9727 -1.5857 S 0 0 0 0 0 0 -0.1450 7.7555 -1.3270 C 0 0 0 0 0 0 -0.2174 8.6674 -2.4830 C 0 0 0 0 0 0 -0.2202 9.9639 -2.2502 C 0 0 0 0 0 0 -0.1571 10.4608 -0.9558 N 0 0 0 0 0 0 -0.1611 11.4597 -0.8112 H 0 0 0 0 0 0 -0.0904 9.6255 0.1117 C 0 0 0 0 0 0 -0.0359 10.1022 1.2410 O 0 0 0 0 0 0 -0.0869 8.2339 -0.1307 N 0 0 0 0 0 0 -0.2959 10.8098 -3.4855 C 0 0 0 0 0 0 -0.3434 9.7350 -4.6125 C 0 0 0 0 0 0 -0.2911 8.3279 -3.9430 C 0 0 0 0 0 0 -2.8301 0.7043 1.0999 H 0 0 0 0 0 0 -3.3339 1.4678 -0.4138 H 0 0 0 0 0 0 -2.4420 -0.0528 -0.4505 H 0 0 0 0 0 0 0.0116 -0.1012 -0.0776 H 0 0 0 0 0 0 2.1454 1.1627 -0.1375 H 0 0 0 0 0 0 2.1309 3.6442 -0.0584 H 0 0 0 0 0 0 -2.1784 3.6113 0.1412 H 0 0 0 0 0 0 -0.8907 5.6650 0.6863 H 0 0 0 0 0 0 0.8632 5.6833 0.5908 H 0 0 0 0 0 0 -1.1929 11.4302 -3.4752 H 0 0 0 0 0 0 0.5823 11.4510 -3.5698 H 0 0 0 0 0 0 -1.2537 9.8425 -5.2038 H 0 0 0 0 0 0 0.4962 9.8631 -5.2971 H 0 0 0 0 0 0 0.5886 7.7601 -4.2479 H 0 0 0 0 0 0 -1.1847 7.7392 -4.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04316909 > 5.61701 > 0.000123578 > 1 > ZINC04316909-2461 $$$$ ZINC04316909 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5437 0.9152 0.0207 C 0 0 0 0 0 0 -1.2384 1.6832 0.0146 C 0 0 0 0 0 0 -0.0105 0.9929 -0.0473 C 0 0 0 0 0 0 1.2020 1.7089 -0.0573 C 0 0 0 0 0 0 1.1912 3.1158 -0.0008 C 0 0 0 0 0 0 -0.0337 3.8113 0.0702 C 0 0 0 0 0 0 -1.2470 3.0921 0.0738 C 0 0 0 0 0 0 -0.0470 5.3265 0.1304 C 0 0 0 0 0 0 -0.1202 6.0046 -1.5486 S 0 0 0 0 0 0 -0.1347 7.7595 -1.3687 C 0 0 0 0 0 0 -0.1873 8.6133 -2.4729 C 0 0 0 0 0 0 -0.1913 9.9644 -2.2150 C 0 0 0 0 0 0 -0.1488 10.4768 -0.9802 N 0 0 0 0 0 0 -0.0289 9.2977 1.8157 H 0 0 0 0 0 0 -0.1022 9.5757 -0.0062 C 0 0 0 0 0 0 -0.0590 10.0499 1.2514 O 0 0 0 0 0 0 -0.0919 8.2511 -0.1136 N 0 0 0 0 0 0 -0.2445 10.7775 -3.4756 C 0 0 0 0 0 0 -0.4350 9.7083 -4.5868 C 0 0 0 0 0 0 -0.2376 8.3087 -3.9439 C 0 0 0 0 0 0 -2.8567 0.7141 1.0454 H 0 0 0 0 0 0 -3.3309 1.4841 -0.4748 H 0 0 0 0 0 0 -2.4390 -0.0367 -0.5005 H 0 0 0 0 0 0 0.0072 -0.0865 -0.0912 H 0 0 0 0 0 0 2.1414 1.1782 -0.1111 H 0 0 0 0 0 0 2.1246 3.6597 -0.0157 H 0 0 0 0 0 0 -2.1859 3.6252 0.1178 H 0 0 0 0 0 0 -0.9072 5.6762 0.7020 H 0 0 0 0 0 0 0.8476 5.6952 0.6331 H 0 0 0 0 0 0 -1.0637 11.4962 -3.4446 H 0 0 0 0 0 0 0.6938 11.3195 -3.5952 H 0 0 0 0 0 0 -1.4572 9.7768 -4.9611 H 0 0 0 0 0 0 0.2253 9.8720 -5.4389 H 0 0 0 0 0 0 0.7027 7.8512 -4.2548 H 0 0 0 0 0 0 -1.0538 7.6242 -4.1798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04316909 > -111.535 > 8.52014e-05 > 1 > ZINC04316909-2462 $$$$ ZINC04316910 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.2654 3.9436 1.3167 C 0 0 0 0 0 0 -8.0361 4.0273 0.1409 C 0 0 0 0 0 0 -7.4838 3.6261 -1.0913 C 0 0 0 0 0 0 -6.1635 3.1407 -1.1507 C 0 0 0 0 0 0 -5.3889 3.0531 0.0263 C 0 0 0 0 0 0 -5.9443 3.4579 1.2594 C 0 0 0 0 0 0 -3.9639 2.5344 -0.0274 C 0 0 0 0 0 0 -2.8027 3.9309 -0.0114 S 0 0 0 0 0 0 -1.1929 3.1218 -0.0149 C 0 0 0 0 0 0 0.0388 3.9312 -0.0429 C 0 0 0 0 0 0 1.1950 3.3000 -0.0436 C 0 0 0 0 0 0 1.2558 1.9137 -0.0179 N 0 0 0 0 0 0 2.1576 1.4603 -0.0204 H 0 0 0 0 0 0 0.1248 1.1641 0.0085 C 0 0 0 0 0 0 0.2188 -0.0590 0.0315 O 0 0 0 0 0 0 -1.1186 1.8346 0.0097 N 0 0 0 0 0 0 2.3893 4.2055 -0.0740 C 0 0 0 0 0 0 1.7272 5.6157 -0.0938 C 0 0 0 0 0 0 0.1798 5.4251 -0.0731 C 0 0 0 0 0 0 -5.6454 2.7604 -2.3425 F 0 0 0 0 0 0 -7.6870 4.2533 2.2626 H 0 0 0 0 0 0 -9.0493 4.4000 0.1825 H 0 0 0 0 0 0 -8.0696 3.6897 -1.9963 H 0 0 0 0 0 0 -5.3552 3.3996 2.1634 H 0 0 0 0 0 0 -3.8025 1.9333 -0.9231 H 0 0 0 0 0 0 -3.7754 1.8889 0.8309 H 0 0 0 0 0 0 3.0094 4.0581 0.8110 H 0 0 0 0 0 0 2.9896 4.0241 -0.9664 H 0 0 0 0 0 0 2.0315 6.1672 -0.9844 H 0 0 0 0 0 0 2.0510 6.2012 0.7677 H 0 0 0 0 0 0 -0.2967 5.8354 -0.9641 H 0 0 0 0 0 0 -0.2773 5.8699 0.8115 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04316910 > 5.64481 > 5.33304e-05 > 1 > ZINC04316910-2463 $$$$ ZINC04316910 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.1863 4.1292 1.2505 C 0 0 0 0 0 0 -8.0267 4.0357 0.1244 C 0 0 0 0 0 0 -7.5459 3.4525 -1.0642 C 0 0 0 0 0 0 -6.2273 2.9630 -1.1303 C 0 0 0 0 0 0 -5.3806 3.0560 -0.0036 C 0 0 0 0 0 0 -5.8670 3.6397 1.1864 C 0 0 0 0 0 0 -3.9571 2.5287 -0.0601 C 0 0 0 0 0 0 -2.7732 3.8949 0.1076 S 0 0 0 0 0 0 -1.1689 3.1653 0.0209 C 0 0 0 0 0 0 -0.0056 3.9383 0.0331 C 0 0 0 0 0 0 1.1907 3.2623 -0.0319 C 0 0 0 0 0 0 1.2787 1.9296 -0.1029 N 0 0 0 0 0 0 -0.7370 -0.3406 -0.1826 H 0 0 0 0 0 0 0.1123 1.2952 -0.1080 C 0 0 0 0 0 0 0.1569 -0.0467 -0.1818 O 0 0 0 0 0 0 -1.1072 1.8202 -0.0490 N 0 0 0 0 0 0 2.3661 4.1957 -0.0090 C 0 0 0 0 0 0 1.7107 5.6027 -0.0790 C 0 0 0 0 0 0 0.1793 5.4280 0.1088 C 0 0 0 0 0 0 -5.7835 2.4007 -2.2797 F 0 0 0 0 0 0 -7.5522 4.5783 2.1630 H 0 0 0 0 0 0 -9.0386 4.4113 0.1708 H 0 0 0 0 0 0 -8.1861 3.3781 -1.9306 H 0 0 0 0 0 0 -5.2233 3.7177 2.0509 H 0 0 0 0 0 0 -3.7660 2.0045 -0.9968 H 0 0 0 0 0 0 -3.8001 1.8124 0.7465 H 0 0 0 0 0 0 2.9203 4.0554 0.9192 H 0 0 0 0 0 0 3.0343 4.0055 -0.8492 H 0 0 0 0 0 0 1.8930 6.0201 -1.0701 H 0 0 0 0 0 0 2.1421 6.2986 0.6411 H 0 0 0 0 0 0 -0.3951 5.9389 -0.6656 H 0 0 0 0 0 0 -0.1510 5.7885 1.0840 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04316910 > -109.749 > 5.67144e-05 > 1 > ZINC04316910-2464 $$$$ ZINC04317092 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1279 1.4384 0.0197 C 0 0 0 0 0 0 1.0817 2.1595 0.0325 C 0 0 0 0 0 0 2.3115 1.4729 0.0486 C 0 0 0 0 0 0 2.3354 0.0622 0.0543 C 0 0 0 0 0 0 1.1217 -0.6571 0.0370 C 0 0 0 0 0 0 -0.1077 0.0302 0.0209 C 0 0 0 0 0 0 3.6595 -0.6775 0.0662 C 0 0 0 0 0 0 4.2045 -0.9736 -1.6401 S 0 0 0 0 0 0 5.7714 -1.8480 -1.4331 C 0 0 0 0 0 0 6.5511 -2.2797 -2.6238 C 0 0 0 0 0 0 7.7013 -2.9352 -2.3842 C 0 0 0 0 0 0 8.1045 -3.1725 -1.0731 N 0 0 0 0 0 0 8.9712 -3.6659 -0.9180 H 0 0 0 0 0 0 7.3868 -2.7680 -0.0023 C 0 0 0 0 0 0 7.8048 -3.0083 1.1260 O 0 0 0 0 0 0 6.1843 -2.0866 -0.2395 N 0 0 0 0 0 0 8.6256 -3.4633 -3.4679 C 0 0 0 0 0 0 7.9292 -3.4975 -4.8408 C 0 0 0 0 0 0 7.1339 -2.2068 -5.1007 C 0 0 0 0 0 0 6.0456 -1.9844 -4.0310 C 0 0 0 0 0 0 -1.0711 1.9654 0.0065 H 0 0 0 0 0 0 1.0664 3.2398 0.0282 H 0 0 0 0 0 0 3.2361 2.0322 0.0536 H 0 0 0 0 0 0 1.1303 -1.7376 0.0331 H 0 0 0 0 0 0 -1.0356 -0.5231 0.0078 H 0 0 0 0 0 0 4.4119 -0.0942 0.5983 H 0 0 0 0 0 0 3.5551 -1.6281 0.5908 H 0 0 0 0 0 0 8.9978 -4.4539 -3.2037 H 0 0 0 0 0 0 9.4905 -2.8007 -3.5191 H 0 0 0 0 0 0 7.2509 -4.3511 -4.8828 H 0 0 0 0 0 0 8.6676 -3.6534 -5.6282 H 0 0 0 0 0 0 6.6798 -2.2338 -6.0921 H 0 0 0 0 0 0 7.8204 -1.3587 -5.1024 H 0 0 0 0 0 0 5.1969 -2.6415 -4.2247 H 0 0 0 0 0 0 5.6772 -0.9601 -4.0962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04317092 > -7.05428 > 0.000115717 > 1 > ZINC04317092-2465 $$$$ ZINC04317092 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1169 1.4205 -0.0119 C 0 0 0 0 0 0 1.0927 2.1414 0.0172 C 0 0 0 0 0 0 2.3220 1.4544 0.0506 C 0 0 0 0 0 0 2.3455 0.0438 0.0582 C 0 0 0 0 0 0 1.1322 -0.6752 0.0227 C 0 0 0 0 0 0 -0.0969 0.0122 -0.0107 C 0 0 0 0 0 0 3.6689 -0.6961 0.0910 C 0 0 0 0 0 0 4.2428 -0.9958 -1.6021 S 0 0 0 0 0 0 5.7837 -1.8535 -1.4683 C 0 0 0 0 0 0 6.5135 -2.2440 -2.6044 C 0 0 0 0 0 0 7.7082 -2.9394 -2.3424 C 0 0 0 0 0 0 8.1164 -3.1906 -1.0902 N 0 0 0 0 0 0 7.0959 -2.6506 1.7123 H 0 0 0 0 0 0 7.3399 -2.7614 -0.1126 C 0 0 0 0 0 0 7.7504 -3.0143 1.1426 O 0 0 0 0 0 0 6.1972 -2.1096 -0.2151 N 0 0 0 0 0 0 8.6131 -3.4339 -3.4572 C 0 0 0 0 0 0 7.9030 -3.4946 -4.8184 C 0 0 0 0 0 0 7.1107 -2.2098 -5.0942 C 0 0 0 0 0 0 6.0329 -1.9646 -4.0249 C 0 0 0 0 0 0 -1.0595 1.9475 -0.0396 H 0 0 0 0 0 0 1.0779 3.2216 0.0106 H 0 0 0 0 0 0 3.2470 2.0126 0.0657 H 0 0 0 0 0 0 1.1416 -1.7556 0.0163 H 0 0 0 0 0 0 -1.0243 -0.5411 -0.0386 H 0 0 0 0 0 0 4.4162 -0.1141 0.6312 H 0 0 0 0 0 0 3.5594 -1.6475 0.6123 H 0 0 0 0 0 0 9.0103 -4.4158 -3.1969 H 0 0 0 0 0 0 9.4658 -2.7571 -3.5147 H 0 0 0 0 0 0 7.2134 -4.3396 -4.8235 H 0 0 0 0 0 0 8.6284 -3.6796 -5.6106 H 0 0 0 0 0 0 6.6538 -2.2411 -6.0845 H 0 0 0 0 0 0 7.8038 -1.3670 -5.1067 H 0 0 0 0 0 0 5.1747 -2.6108 -4.2158 H 0 0 0 0 0 0 5.6719 -0.9379 -4.1023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04317092 > -119.141 > 6.8604e-05 > 1 > ZINC04317092-2466 $$$$ ZINC04317093 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1999 1.1494 8.5798 C 0 0 0 0 0 0 -2.3156 2.4372 9.1380 C 0 0 0 0 0 0 -2.8790 3.4831 8.3811 C 0 0 0 0 0 0 -3.3279 3.2445 7.0681 C 0 0 0 0 0 0 -3.2159 1.9543 6.5062 C 0 0 0 0 0 0 -2.6487 0.9086 7.2663 C 0 0 0 0 0 0 -3.6935 1.6872 5.0908 C 0 0 0 0 0 0 -2.2748 1.6872 3.9559 S 0 0 0 0 0 0 -3.0186 1.2973 2.3566 C 0 0 0 0 0 0 -2.1762 1.2431 1.1320 C 0 0 0 0 0 0 -2.8082 0.9564 -0.0205 C 0 0 0 0 0 0 -4.1809 0.7249 -0.0201 N 0 0 0 0 0 0 -4.6335 0.5125 -0.8968 H 0 0 0 0 0 0 -4.9305 0.7718 1.1030 C 0 0 0 0 0 0 -6.1355 0.5526 1.0299 O 0 0 0 0 0 0 -4.2832 1.0727 2.3101 N 0 0 0 0 0 0 -2.1217 0.8690 -1.3727 C 0 0 0 0 0 0 -0.7185 1.5021 -1.3388 C 0 0 0 0 0 0 0.0575 1.0836 -0.0784 C 0 0 0 0 0 0 -0.6774 1.5087 1.2090 C 0 0 0 0 0 0 -3.8658 4.2601 6.3519 F 0 0 0 0 0 0 -1.7656 0.3463 9.1584 H 0 0 0 0 0 0 -1.9715 2.6242 10.1449 H 0 0 0 0 0 0 -2.9686 4.4730 8.8035 H 0 0 0 0 0 0 -2.5540 -0.0801 6.8405 H 0 0 0 0 0 0 -4.4157 2.4414 4.7759 H 0 0 0 0 0 0 -4.1984 0.7216 5.0503 H 0 0 0 0 0 0 -2.7340 1.3389 -2.1435 H 0 0 0 0 0 0 -2.0345 -0.1865 -1.6339 H 0 0 0 0 0 0 -0.8100 2.5892 -1.3587 H 0 0 0 0 0 0 -0.1638 1.2246 -2.2359 H 0 0 0 0 0 0 0.1869 0.0001 -0.0822 H 0 0 0 0 0 0 1.0611 1.5108 -0.0912 H 0 0 0 0 0 0 -0.2418 0.9896 2.0633 H 0 0 0 0 0 0 -0.5370 2.5768 1.3793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04317093 > -8.95654 > 0.000138859 > 1 > ZINC04317093-2467 $$$$ ZINC04317093 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.0026 1.2412 8.4801 C 0 0 0 0 0 0 -2.3040 2.4602 9.1175 C 0 0 0 0 0 0 -3.0625 3.4367 8.4429 C 0 0 0 0 0 0 -3.5202 3.1982 7.1328 C 0 0 0 0 0 0 -3.2190 1.9775 6.4892 C 0 0 0 0 0 0 -2.4599 1.0006 7.1696 C 0 0 0 0 0 0 -3.7093 1.7057 5.0773 C 0 0 0 0 0 0 -2.3015 1.5710 3.9381 S 0 0 0 0 0 0 -2.9804 1.2650 2.3335 C 0 0 0 0 0 0 -2.1691 1.2001 1.1874 C 0 0 0 0 0 0 -2.8524 0.9693 -0.0206 C 0 0 0 0 0 0 -4.1829 0.8070 -0.0571 N 0 0 0 0 0 0 -6.4610 0.8132 1.9424 H 0 0 0 0 0 0 -4.8247 0.8830 1.0943 C 0 0 0 0 0 0 -6.1591 0.7230 1.0558 O 0 0 0 0 0 0 -4.3136 1.1016 2.2910 N 0 0 0 0 0 0 -2.1265 0.8753 -1.3511 C 0 0 0 0 0 0 -0.7136 1.4770 -1.3027 C 0 0 0 0 0 0 0.0559 1.0000 -0.0639 C 0 0 0 0 0 0 -0.6577 1.3994 1.2386 C 0 0 0 0 0 0 -4.2528 4.1463 6.5014 F 0 0 0 0 0 0 -1.4188 0.4912 8.9948 H 0 0 0 0 0 0 -1.9535 2.6474 10.1221 H 0 0 0 0 0 0 -3.2968 4.3730 8.9270 H 0 0 0 0 0 0 -2.2224 0.0662 6.6816 H 0 0 0 0 0 0 -4.3744 2.4969 4.7304 H 0 0 0 0 0 0 -4.2790 0.7764 5.0611 H 0 0 0 0 0 0 -2.7174 1.3667 -2.1251 H 0 0 0 0 0 0 -2.0706 -0.1790 -1.6229 H 0 0 0 0 0 0 -0.7901 2.5646 -1.2706 H 0 0 0 0 0 0 -0.1704 1.2297 -2.2148 H 0 0 0 0 0 0 0.1476 -0.0867 -0.1058 H 0 0 0 0 0 0 1.0747 1.3904 -0.0664 H 0 0 0 0 0 0 -0.2342 0.8364 2.0717 H 0 0 0 0 0 0 -0.4713 2.4536 1.4491 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04317093 > -119.243 > 0.000124318 > 1 > ZINC04317093-2468 $$$$ ZINC04317099 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6185 4.4131 6.1009 C 0 0 0 0 0 0 -3.1848 3.2504 6.9769 C 0 0 0 0 0 0 -2.7410 3.5127 8.2908 C 0 0 0 0 0 0 -2.3254 2.4605 9.1278 C 0 0 0 0 0 0 -2.3493 1.1360 8.6554 C 0 0 0 0 0 0 -2.7920 0.8658 7.3472 C 0 0 0 0 0 0 -3.2158 1.9140 6.5019 C 0 0 0 0 0 0 -3.6836 1.5734 5.0949 C 0 0 0 0 0 0 -2.2825 1.6757 3.9434 S 0 0 0 0 0 0 -3.0218 1.2688 2.3467 C 0 0 0 0 0 0 -2.1830 1.2407 1.1189 C 0 0 0 0 0 0 -2.8115 0.9409 -0.0322 C 0 0 0 0 0 0 -4.1778 0.6741 -0.0276 N 0 0 0 0 0 0 -4.6275 0.4510 -0.9031 H 0 0 0 0 0 0 -4.9242 0.6981 1.0983 C 0 0 0 0 0 0 -6.1236 0.4489 1.0288 O 0 0 0 0 0 0 -4.2806 1.0127 2.3039 N 0 0 0 0 0 0 -2.1279 0.8752 -1.3871 C 0 0 0 0 0 0 -0.7416 1.5447 -1.3564 C 0 0 0 0 0 0 0.0496 1.1430 -0.1000 C 0 0 0 0 0 0 -0.6913 1.5450 1.1913 C 0 0 0 0 0 0 -4.6900 4.3649 5.9060 H 0 0 0 0 0 0 -3.4087 5.3704 6.5786 H 0 0 0 0 0 0 -3.0892 4.3978 5.1480 H 0 0 0 0 0 0 -2.7145 4.5257 8.6659 H 0 0 0 0 0 0 -1.9859 2.6704 10.1317 H 0 0 0 0 0 0 -2.0273 0.3275 9.2954 H 0 0 0 0 0 0 -2.8029 -0.1546 6.9921 H 0 0 0 0 0 0 -4.4829 2.2416 4.7753 H 0 0 0 0 0 0 -4.0945 0.5634 5.0725 H 0 0 0 0 0 0 -2.7550 1.3307 -2.1545 H 0 0 0 0 0 0 -2.0140 -0.1770 -1.6513 H 0 0 0 0 0 0 -0.8614 2.6290 -1.3730 H 0 0 0 0 0 0 -0.1830 1.2840 -2.2562 H 0 0 0 0 0 0 0.2072 0.0633 -0.1074 H 0 0 0 0 0 0 1.0417 1.5961 -0.1151 H 0 0 0 0 0 0 -0.2395 1.0344 2.0424 H 0 0 0 0 0 0 -0.5778 2.6157 1.3648 H 0 0 0 0 0 0 1 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 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 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 12 18 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 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04317099 > -7.89674 > 0.000124271 > 1 > ZINC04317099-2469 $$$$ ZINC04317099 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6070 4.4227 6.0875 C 0 0 0 0 0 0 -3.1795 3.2560 6.9609 C 0 0 0 0 0 0 -2.7214 3.5140 8.2709 C 0 0 0 0 0 0 -2.3073 2.4578 9.1037 C 0 0 0 0 0 0 -2.3461 1.1340 8.6305 C 0 0 0 0 0 0 -2.8033 0.8683 7.3264 C 0 0 0 0 0 0 -3.2275 1.9202 6.4862 C 0 0 0 0 0 0 -3.7147 1.5835 5.0848 C 0 0 0 0 0 0 -2.3335 1.6756 3.9129 S 0 0 0 0 0 0 -2.9928 1.2708 2.3228 C 0 0 0 0 0 0 -2.1834 1.2368 1.1740 C 0 0 0 0 0 0 -2.8518 0.9248 -0.0240 C 0 0 0 0 0 0 -4.1672 0.6659 -0.0495 N 0 0 0 0 0 0 -6.4305 0.5465 1.9630 H 0 0 0 0 0 0 -4.8088 0.7248 1.1029 C 0 0 0 0 0 0 -6.1276 0.4646 1.0760 O 0 0 0 0 0 0 -4.3116 1.0124 2.2908 N 0 0 0 0 0 0 -2.1250 0.8484 -1.3552 C 0 0 0 0 0 0 -0.7596 1.5524 -1.3297 C 0 0 0 0 0 0 0.0465 1.1658 -0.0826 C 0 0 0 0 0 0 -0.6903 1.5464 1.2125 C 0 0 0 0 0 0 -4.6807 4.3881 5.9031 H 0 0 0 0 0 0 -3.3791 5.3779 6.5610 H 0 0 0 0 0 0 -3.0867 4.3977 5.1298 H 0 0 0 0 0 0 -2.6813 4.5267 8.6452 H 0 0 0 0 0 0 -1.9557 2.6644 10.1040 H 0 0 0 0 0 0 -2.0231 0.3225 9.2663 H 0 0 0 0 0 0 -2.8239 -0.1512 6.9693 H 0 0 0 0 0 0 -4.5124 2.2562 4.7714 H 0 0 0 0 0 0 -4.1309 0.5759 5.0638 H 0 0 0 0 0 0 -2.7525 1.2743 -2.1390 H 0 0 0 0 0 0 -1.9930 -0.2060 -1.5989 H 0 0 0 0 0 0 -0.9150 2.6320 -1.3259 H 0 0 0 0 0 0 -0.2026 1.3210 -2.2377 H 0 0 0 0 0 0 0.2170 0.0880 -0.0964 H 0 0 0 0 0 0 1.0341 1.6290 -0.1003 H 0 0 0 0 0 0 -0.2246 1.0374 2.0578 H 0 0 0 0 0 0 -0.5799 2.6164 1.3951 H 0 0 0 0 0 0 1 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 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04317099 > -119.865 > 6.34593e-05 > 1 > ZINC04317099-2470 $$$$ ZINC04323933 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.5467 -0.7527 9.3447 C 0 0 0 0 0 0 5.1553 0.5528 8.9462 O 0 0 0 0 0 0 4.5543 0.7030 7.7158 C 0 0 0 0 0 0 4.2921 -0.3595 6.8196 C 0 0 0 0 0 0 3.6699 -0.1085 5.5815 C 0 0 0 0 0 0 3.2949 1.2012 5.1980 C 0 0 0 0 0 0 3.5646 2.2631 6.0996 C 0 0 0 0 0 0 4.1842 2.0077 7.3411 C 0 0 0 0 0 0 3.1992 3.6893 5.7366 C 0 0 0 0 0 0 3.3349 3.9075 4.2289 C 0 0 0 0 0 0 2.5020 2.9007 3.4170 C 0 0 0 0 0 0 2.6128 1.4391 3.8865 C 0 0 0 0 0 0 2.1419 0.4611 3.2099 N 0 0 0 0 0 0 1.4839 0.7937 1.9729 N 0 0 0 0 0 0 0.5197 -0.0189 1.6859 C 0 0 0 0 0 0 0.1529 -1.0855 2.4713 N 0 0 0 0 0 0 -0.5448 0.0578 0.2233 S 0 0 0 0 0 0 0.1436 1.5040 -0.6249 C 0 0 0 0 0 0 6.2824 -1.1750 8.6589 H 0 0 0 0 0 0 6.0063 -0.7047 10.3318 H 0 0 0 0 0 0 4.6885 -1.4226 9.4130 H 0 0 0 0 0 0 4.5568 -1.3782 7.0562 H 0 0 0 0 0 0 3.4827 -0.9399 4.9172 H 0 0 0 0 0 0 4.3850 2.8214 8.0226 H 0 0 0 0 0 0 2.1754 3.8828 6.0597 H 0 0 0 0 0 0 3.8409 4.3899 6.2726 H 0 0 0 0 0 0 3.0498 4.9263 3.9657 H 0 0 0 0 0 0 4.3849 3.8018 3.9515 H 0 0 0 0 0 0 2.7993 2.9723 2.3703 H 0 0 0 0 0 0 1.4500 3.1833 3.4619 H 0 0 0 0 0 0 -0.5744 -1.7443 2.2531 H 0 0 0 0 0 0 0.6767 -1.2693 3.3131 H 0 0 0 0 0 0 1.1946 1.3382 -0.8626 H 0 0 0 0 0 0 -0.3976 1.6924 -1.5513 H 0 0 0 0 0 0 0.0674 2.3871 0.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC04323933 > -24.1396 > 0.000149058 > 1 > ZINC04323933-2471 $$$$ ZINC04327825 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.0357 1.8406 1.3270 C 0 0 0 0 0 0 -0.3738 1.1611 0.2865 C 0 0 0 0 0 0 0.4667 1.8694 -0.5932 C 0 0 0 0 0 0 0.6382 3.2557 -0.4226 C 0 0 0 0 0 0 -0.0212 3.9658 0.6226 C 0 0 0 0 0 0 -0.8561 3.2287 1.4883 C 0 0 0 0 0 0 0.2372 5.3305 0.6832 N 0 0 0 0 0 0 1.0759 5.6842 -0.3023 C 0 0 0 0 0 0 1.6182 4.3726 -1.3656 S 0 0 0 0 0 0 1.5384 7.0597 -0.4838 C 0 0 0 0 0 0 2.8385 7.4297 -0.5673 C 0 0 0 0 0 0 3.9698 6.6341 -0.4104 N 0 0 0 0 0 0 5.1161 6.6597 -1.3200 C 0 0 0 0 0 0 6.3911 7.0997 -0.5816 C 0 0 0 0 0 0 6.6492 6.2038 0.6403 C 0 0 0 0 0 0 5.4047 6.1610 1.5415 C 0 0 0 0 0 0 4.1562 5.7524 0.7422 C 0 0 0 0 0 0 3.2156 8.6941 -0.7918 O 0 0 0 0 0 0 0.4732 8.0008 -0.6490 C 0 0 0 0 0 0 -0.3910 8.7581 -0.8157 N 0 0 0 0 0 0 -1.6833 1.2981 2.0018 H 0 0 0 0 0 0 -0.5146 0.0952 0.1634 H 0 0 0 0 0 0 0.9771 1.3589 -1.3967 H 0 0 0 0 0 0 -1.3639 3.7525 2.2835 H 0 0 0 0 0 0 5.2526 5.6603 -1.7361 H 0 0 0 0 0 0 4.9207 7.3163 -2.1694 H 0 0 0 0 0 0 6.2929 8.1378 -0.2619 H 0 0 0 0 0 0 7.2452 7.0647 -1.2590 H 0 0 0 0 0 0 7.5108 6.5668 1.2016 H 0 0 0 0 0 0 6.8948 5.1941 0.3087 H 0 0 0 0 0 0 5.2413 7.1420 1.9901 H 0 0 0 0 0 0 5.5618 5.4667 2.3677 H 0 0 0 0 0 0 3.2820 5.7849 1.3943 H 0 0 0 0 0 0 4.2491 4.7225 0.3947 H 0 0 0 0 0 0 4.1483 8.7350 -0.6480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC04327825 > 42.6468 > 0.000140996 > 1 > ZINC04327825-2472 $$$$ ZINC04333021 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8887 -2.9430 9.3752 C 0 0 0 0 0 0 3.8354 -1.8183 9.4144 C 0 0 0 0 0 0 4.4766 -0.5988 10.1117 C 0 0 0 0 0 0 2.6358 -2.2699 10.2707 C 0 0 0 0 0 0 3.3590 -1.5099 7.9832 C 0 0 0 0 0 0 2.7477 -2.5319 7.2185 C 0 0 0 0 0 0 2.3009 -2.2891 5.9054 C 0 0 0 0 0 0 2.4548 -1.0121 5.3295 C 0 0 0 0 0 0 3.0662 0.0150 6.0777 C 0 0 0 0 0 0 3.5134 -0.2318 7.3908 C 0 0 0 0 0 0 1.9730 -0.7469 3.9448 C 0 0 0 0 0 0 2.0432 -1.6566 3.0133 N 0 0 0 0 0 0 1.5758 -1.3615 1.7767 N 0 0 0 0 0 0 1.0128 -0.1228 1.4613 C 0 0 0 0 0 0 0.9223 0.7919 2.3792 N 0 0 0 0 0 0 1.3911 0.4886 3.6138 N 0 0 0 0 0 0 0.4895 -0.0396 -0.2702 S 0 0 0 0 0 0 -0.1755 1.6448 -0.3404 C 0 0 0 0 0 0 5.7423 -2.6592 8.7583 H 0 0 0 0 0 0 5.2662 -3.1716 10.3723 H 0 0 0 0 0 0 4.4865 -3.8697 8.9662 H 0 0 0 0 0 0 3.7742 0.2309 10.1994 H 0 0 0 0 0 0 4.8020 -0.8468 11.1225 H 0 0 0 0 0 0 5.3567 -0.2439 9.5741 H 0 0 0 0 0 0 2.1742 -3.1791 9.8859 H 0 0 0 0 0 0 2.9342 -2.4747 11.2993 H 0 0 0 0 0 0 1.8633 -1.5005 10.3002 H 0 0 0 0 0 0 2.6159 -3.5197 7.6339 H 0 0 0 0 0 0 1.8369 -3.0847 5.3398 H 0 0 0 0 0 0 3.2116 0.9940 5.6454 H 0 0 0 0 0 0 3.9792 0.5834 7.9218 H 0 0 0 0 0 0 1.6430 -2.0671 1.0598 H 0 0 0 0 0 0 1.2854 1.1771 4.3414 H 0 0 0 0 0 0 0.5992 2.3690 -0.0873 H 0 0 0 0 0 0 -0.5438 1.8648 -1.3418 H 0 0 0 0 0 0 -0.9983 1.7573 0.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC04333021 > 12.449 > 8.51547e-05 > 1 > ZINC04333021-2473 $$$$ ZINC04338732 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.7935 6.9038 -4.5920 C 0 0 0 0 0 0 -3.8470 6.3340 -3.7026 O 0 0 0 0 0 0 -2.9475 5.4562 -4.1763 C 0 0 0 0 0 0 -2.8929 5.0986 -5.3524 O 0 0 0 0 0 0 -2.0143 4.9481 -3.1245 C 0 0 0 0 0 0 -0.9909 4.0435 -3.4930 C 0 0 0 0 0 0 -0.0912 3.5442 -2.5312 C 0 0 0 0 0 0 -0.2174 3.9433 -1.1853 C 0 0 0 0 0 0 -1.2231 4.8545 -0.8024 C 0 0 0 0 0 0 -2.1198 5.3504 -1.7700 C 0 0 0 0 0 0 0.7116 3.4340 -0.2028 N 0 0 0 0 0 0 1.4951 4.4440 0.5382 C 0 0 0 0 0 0 2.7589 3.9023 1.1751 C 0 0 0 0 0 0 3.8046 4.7855 1.5167 C 0 0 0 0 0 0 4.9750 4.2930 2.1250 C 0 0 0 0 0 0 5.1026 2.9183 2.3992 C 0 0 0 0 0 0 4.0597 2.0338 2.0650 C 0 0 0 0 0 0 2.8883 2.5261 1.4516 C 0 0 0 0 0 0 1.7586 1.5904 1.0898 C 0 0 0 0 0 0 0.7904 2.0970 0.0529 C 0 0 0 0 0 0 -5.4448 7.5915 -4.0529 H 0 0 0 0 0 0 -4.2948 7.4599 -5.3871 H 0 0 0 0 0 0 -5.4153 6.1311 -5.0463 H 0 0 0 0 0 0 -0.8889 3.7385 -4.5269 H 0 0 0 0 0 0 0.6969 2.8704 -2.8385 H 0 0 0 0 0 0 -1.3257 5.1743 0.2252 H 0 0 0 0 0 0 -2.8896 6.0453 -1.4616 H 0 0 0 0 0 0 1.7587 5.2613 -0.1355 H 0 0 0 0 0 0 0.8726 4.8693 1.3261 H 0 0 0 0 0 0 3.7204 5.8453 1.3187 H 0 0 0 0 0 0 5.7767 4.9705 2.3859 H 0 0 0 0 0 0 6.0021 2.5445 2.8692 H 0 0 0 0 0 0 4.1705 0.9810 2.2855 H 0 0 0 0 0 0 1.2080 1.3605 2.0035 H 0 0 0 0 0 0 2.1956 0.6529 0.7417 H 0 0 0 0 0 0 0.0515 0.2012 -0.3249 H 0 0 0 0 0 0 -0.0193 1.1888 -0.5443 N 0 3 0 0 0 0 -0.7216 1.4658 -1.2213 H 0 0 0 0 0 0 1 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 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 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 19 35 1 0 0 0 20 37 2 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04338732 > 67.3161 > 7.77881e-05 > 1 > ZINC04338732-2474 $$$$ ZINC04350837 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9349 3.1778 4.2666 C 0 0 0 0 0 0 -1.5123 3.6367 4.6230 C 0 0 0 0 0 0 -0.4295 3.0645 3.6876 C 0 0 2 0 0 0 -0.5437 1.9792 3.7088 H 0 0 0 0 0 0 0.9950 3.4064 4.1879 C 0 0 0 0 0 0 1.2112 4.8061 4.2199 O 0 0 0 0 0 0 -0.6337 3.5978 2.3487 N 0 0 0 0 0 0 -0.3599 2.9337 1.2951 C 0 0 0 0 0 0 0.1971 1.4991 1.2516 C 0 0 0 0 0 0 0.8754 1.1037 -0.0931 C 0 0 0 0 0 0 0.0868 1.5014 -1.3624 C 0 0 0 0 0 0 -0.4052 2.9067 -1.2322 C 0 0 0 0 0 0 -0.5819 3.5027 -0.0192 C 0 0 0 0 0 0 -1.0377 4.7921 -0.1883 N 0 0 0 0 0 0 -1.2188 5.3758 0.6167 H 0 0 0 0 0 0 -1.1716 5.0757 -1.5323 C 0 0 0 0 0 0 -0.7745 3.8855 -2.2199 C 0 0 0 0 0 0 -0.8202 3.9085 -3.6332 C 0 0 0 0 0 0 -1.2420 5.0595 -4.3341 C 0 0 0 0 0 0 -1.6249 6.2179 -3.6269 C 0 0 0 0 0 0 -1.5907 6.2269 -2.2205 C 0 0 0 0 0 0 -1.2771 5.0532 -5.8485 C 0 0 0 0 0 0 -3.2177 3.5123 3.2679 H 0 0 0 0 0 0 -3.0187 2.0915 4.2918 H 0 0 0 0 0 0 -3.6616 3.5867 4.9685 H 0 0 0 0 0 0 -1.2947 3.3399 5.6493 H 0 0 0 0 0 0 -1.4695 4.7270 4.6116 H 0 0 0 0 0 0 1.1553 2.9981 5.1867 H 0 0 0 0 0 0 1.7468 2.9534 3.5413 H 0 0 0 0 0 0 2.1362 4.9741 4.3019 H 0 0 0 0 0 0 -0.6331 0.8191 1.4438 H 0 0 0 0 0 0 0.9174 1.3488 2.0536 H 0 0 0 0 0 0 1.0962 0.0361 -0.1071 H 0 0 0 0 0 0 1.8426 1.6074 -0.1326 H 0 0 0 0 0 0 0.7141 1.3904 -2.2476 H 0 0 0 0 0 0 -0.7610 0.8285 -1.4955 H 0 0 0 0 0 0 -0.5241 3.0234 -4.1748 H 0 0 0 0 0 0 -1.9452 7.1023 -4.1601 H 0 0 0 0 0 0 -1.8835 7.1111 -1.6755 H 0 0 0 0 0 0 -0.3174 5.3813 -6.2484 H 0 0 0 0 0 0 -1.4857 4.0535 -6.2306 H 0 0 0 0 0 0 -2.0520 5.7227 -6.2233 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 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 30 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 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 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 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 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04350837 > 3_R_7_5_2_4 > -3.51334 > 0.000102989 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC04350837-2475 $$$$ ZINC04350837 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.1602 5.6454 3.5348 C 0 0 0 0 0 0 0.6449 5.8126 3.7286 C 0 0 0 0 0 0 -0.1827 5.3832 2.5008 C 0 0 2 0 0 0 0.2111 5.9597 1.6650 H 0 0 0 0 0 0 -1.6828 5.6968 2.7075 C 0 0 0 0 0 0 -2.1718 4.7619 3.6394 O 0 0 0 0 0 0 -0.0100 3.9488 2.3096 N 0 0 0 0 0 0 -0.1251 3.3245 1.1985 C 0 0 0 0 0 0 0.1098 1.8121 1.2421 C 0 0 0 0 0 0 0.5766 1.1852 -0.0971 C 0 0 0 0 0 0 -0.2933 1.5835 -1.3048 C 0 0 0 0 0 0 -0.5507 3.0561 -1.2831 C 0 0 0 0 0 0 -0.4617 3.8152 -0.1470 C 0 0 0 0 0 0 -0.7540 5.1298 -0.4686 N 0 0 0 0 0 0 -0.7421 5.8702 0.2097 H 0 0 0 0 0 0 -1.0394 5.2536 -1.8125 C 0 0 0 0 0 0 -0.9172 3.9405 -2.3545 C 0 0 0 0 0 0 -1.1624 3.7852 -3.7384 C 0 0 0 0 0 0 -1.5150 4.8871 -4.5477 C 0 0 0 0 0 0 -1.6251 6.1736 -3.9815 C 0 0 0 0 0 0 -1.3871 6.3591 -2.6074 C 0 0 0 0 0 0 -1.7692 4.6885 -6.0279 C 0 0 0 0 0 0 2.4255 4.6000 3.3736 H 0 0 0 0 0 0 2.5163 6.2164 2.6773 H 0 0 0 0 0 0 2.7039 5.9899 4.4145 H 0 0 0 0 0 0 0.4376 6.8593 3.9542 H 0 0 0 0 0 0 0.3296 5.2508 4.6094 H 0 0 0 0 0 0 -1.8469 6.7147 3.0639 H 0 0 0 0 0 0 -2.2448 5.5827 1.7803 H 0 0 0 0 0 0 -1.5867 4.0151 3.5392 H 0 0 0 0 0 0 -0.8241 1.3417 1.5508 H 0 0 0 0 0 0 0.8387 1.5828 2.0206 H 0 0 0 0 0 0 0.6269 0.0994 -0.0111 H 0 0 0 0 0 0 1.5984 1.5188 -0.2852 H 0 0 0 0 0 0 0.1953 1.2880 -2.2340 H 0 0 0 0 0 0 -1.2415 1.0460 -1.2683 H 0 0 0 0 0 0 -1.0752 2.8010 -4.1729 H 0 0 0 0 0 0 -1.8920 7.0203 -4.5990 H 0 0 0 0 0 0 -1.4726 7.3437 -2.1742 H 0 0 0 0 0 0 -0.8396 4.7964 -6.5874 H 0 0 0 0 0 0 -2.1759 3.6962 -6.2249 H 0 0 0 0 0 0 -2.4827 5.4225 -6.4036 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 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 30 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 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 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 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 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04350837 > 3_R_7_5_2_4 > -5.9194 > 6.81402e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC04350837-2476 $$$$ ZINC04352527 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.0682 -0.2298 0.0588 C 0 0 0 0 0 0 -1.4938 0.4212 1.2469 O 0 0 0 0 0 0 -0.7340 0.2599 2.3827 C 0 0 0 0 0 0 0.4480 -0.5151 2.4525 C 0 0 0 0 0 0 1.1651 -0.6258 3.6615 C 0 0 0 0 0 0 0.7362 0.0299 4.8438 C 0 0 0 0 0 0 -0.4589 0.8037 4.7440 C 0 0 0 0 0 0 -1.1798 0.9175 3.5422 C 0 0 0 0 0 0 -0.6800 1.3371 5.9995 N 0 0 0 0 0 0 -1.4561 1.9219 6.2678 H 0 0 0 0 0 0 0.3094 0.9506 6.8857 C 0 0 0 0 0 0 1.1945 0.1379 6.2110 C 0 0 0 0 0 0 2.3661 -0.5090 6.7268 N 0 3 0 0 0 0 2.5672 -0.4479 7.9369 O 0 0 0 0 0 0 3.1038 -1.0932 5.9399 O 0 5 0 0 0 0 0.2676 1.3894 8.2122 N 0 0 0 0 0 0 -0.7616 1.9575 8.8622 C 0 0 0 0 0 0 -1.2291 3.2347 8.4866 C 0 0 0 0 0 0 -2.3040 3.8244 9.1797 C 0 0 0 0 0 0 -2.9096 3.1421 10.2513 C 0 0 0 0 0 0 -2.4386 1.8722 10.6336 C 0 0 0 0 0 0 -1.3627 1.2811 9.9428 C 0 0 0 0 0 0 -3.9432 3.7084 10.9154 F 0 0 0 0 0 0 -1.0466 -1.3132 0.1843 H 0 0 0 0 0 0 -0.0832 0.1183 -0.2550 H 0 0 0 0 0 0 -1.7687 -0.0051 -0.7453 H 0 0 0 0 0 0 0.8291 -1.0388 1.5883 H 0 0 0 0 0 0 2.0631 -1.2258 3.6809 H 0 0 0 0 0 0 -2.0811 1.5094 3.4965 H 0 0 0 0 0 0 0.9526 0.9277 8.8046 H 0 0 0 0 0 0 -0.7571 3.7722 7.6768 H 0 0 0 0 0 0 -2.6629 4.8028 8.8972 H 0 0 0 0 0 0 -2.9048 1.3546 11.4585 H 0 0 0 0 0 0 -1.0112 0.3049 10.2443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04352527 > 15.5597 > 0.000142676 > 1 > ZINC04352527-2477 $$$$ ZINC04360485 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1370 9.9104 0.4212 C 0 0 0 0 0 0 0.0587 8.3974 0.4214 C 0 0 0 0 0 0 0.3149 7.6756 1.6047 C 0 0 0 0 0 0 0.2419 6.2695 1.6043 C 0 0 0 0 0 0 -0.0821 5.5705 0.4233 C 0 0 0 0 0 0 -0.3597 6.2997 -0.7600 C 0 0 0 0 0 0 -0.2826 7.7063 -0.7592 C 0 0 0 0 0 0 -0.7107 5.6509 -1.8796 N 0 0 0 0 0 0 -0.1432 4.1743 0.4507 N 0 0 0 0 0 0 0.8700 3.5491 -0.0031 C 0 0 0 0 0 0 1.0203 2.0608 -0.0681 C 0 0 0 0 0 0 2.1092 1.4723 -0.7831 C 0 0 0 0 0 0 2.2598 0.0591 -0.8095 C 0 0 0 0 0 0 1.3295 -0.7711 -0.1490 C 0 0 0 0 0 0 0.2501 -0.1954 0.5394 C 0 0 0 0 0 0 0.0918 1.1986 0.5844 C 0 0 0 0 0 0 -0.9834 1.6700 1.2832 O 0 0 0 0 0 0 1.4778 -2.2826 -0.1721 C 0 0 0 0 0 0 3.5845 -0.6870 -1.6420 Cl 0 0 0 0 0 0 3.1183 2.3526 -1.5274 C 0 0 0 0 0 0 0.4674 10.2826 -0.5491 H 0 0 0 0 0 0 -0.8423 10.3376 0.6381 H 0 0 0 0 0 0 0.8414 10.2655 1.1740 H 0 0 0 0 0 0 0.5674 8.1950 2.5179 H 0 0 0 0 0 0 0.4389 5.7258 2.5165 H 0 0 0 0 0 0 -0.4872 8.2616 -1.6628 H 0 0 0 0 0 0 -1.0473 4.7130 -1.7091 H 0 0 0 0 0 0 -1.2606 6.1625 -2.5523 H 0 0 0 0 0 0 1.7143 4.1332 -0.3792 H 0 0 0 0 0 0 -0.4687 -0.8229 1.0466 H 0 0 0 0 0 0 -1.0313 2.6215 1.2236 H 0 0 0 0 0 0 1.4528 -2.6514 -1.1979 H 0 0 0 0 0 0 2.4262 -2.5784 0.2774 H 0 0 0 0 0 0 0.6765 -2.7732 0.3809 H 0 0 0 0 0 0 2.6054 3.0528 -2.1876 H 0 0 0 0 0 0 3.7206 2.9204 -0.8176 H 0 0 0 0 0 0 3.8083 1.8015 -2.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04360485 > 4.61511 > 8.19502e-05 > 1 > ZINC04360485-2478 $$$$ ZINC04364903 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.6250 9.9249 2.0015 C 0 0 0 0 0 0 0.8723 9.8068 0.6678 C 0 0 0 0 0 0 1.7375 10.2648 -0.5157 C 0 0 0 0 0 0 0.3360 8.3982 0.4530 C 0 0 0 0 0 0 -1.0531 8.1751 0.3594 C 0 0 0 0 0 0 -1.5520 6.8740 0.1552 C 0 0 0 0 0 0 -0.6749 5.7753 0.0385 C 0 0 0 0 0 0 0.7153 6.0019 0.1398 C 0 0 0 0 0 0 1.2168 7.3016 0.3430 C 0 0 0 0 0 0 -1.2513 4.4356 -0.1728 C 0 0 0 0 0 0 -0.8412 3.4312 -0.9799 C 0 0 0 0 0 0 0.2241 3.4121 -1.9648 C 0 0 0 0 0 0 1.0101 4.2990 -2.2964 O 0 0 0 0 0 0 0.1730 2.1711 -2.4835 N 0 0 0 0 0 0 -0.8126 1.4352 -1.9382 C 0 0 0 0 0 0 -1.1119 0.2761 -2.2101 O 0 0 0 0 0 0 -1.4310 2.1910 -1.0377 N 0 0 0 0 0 0 1.0697 1.6846 -3.5369 C 0 0 0 0 0 0 0.4542 1.8469 -4.9142 C 0 0 0 0 0 0 0.9723 2.6122 -5.8859 C 0 0 0 0 0 0 1.9564 10.9486 2.1765 H 0 0 0 0 0 0 0.9842 9.6392 2.8363 H 0 0 0 0 0 0 2.5063 9.2837 2.0259 H 0 0 0 0 0 0 0.0176 10.4829 0.7206 H 0 0 0 0 0 0 1.1756 10.2172 -1.4492 H 0 0 0 0 0 0 2.0710 11.2944 -0.3845 H 0 0 0 0 0 0 2.6247 9.6422 -0.6326 H 0 0 0 0 0 0 -1.7448 9.0009 0.4402 H 0 0 0 0 0 0 -2.6195 6.7257 0.0817 H 0 0 0 0 0 0 1.4141 5.1817 0.0683 H 0 0 0 0 0 0 2.2842 7.4515 0.4115 H 0 0 0 0 0 0 -2.0898 4.2246 0.4740 H 0 0 0 0 0 0 -2.2128 1.9042 -0.4726 H 0 0 0 0 0 0 2.0279 2.2059 -3.4915 H 0 0 0 0 0 0 1.2931 0.6283 -3.3771 H 0 0 0 0 0 0 -0.4578 1.2965 -5.1025 H 0 0 0 0 0 0 1.8812 3.1762 -5.7314 H 0 0 0 0 0 0 0.4932 2.6880 -6.8511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 17 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 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04364903 > 16.0166 > 6.25296e-05 > 1 > ZINC04364903-2479 $$$$ ZINC04365089 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8142 1.9680 3.6451 C 0 0 0 0 0 0 -0.1620 1.2164 2.4786 C 0 0 0 0 0 0 -0.6914 1.6745 1.1123 C 0 0 0 0 0 0 -0.0351 0.9185 -0.0521 C 0 0 0 0 0 0 -0.5612 1.3779 -1.3291 N 0 0 0 0 0 0 -0.1968 0.8675 -2.5106 C 0 0 0 0 0 0 0.6458 -0.0168 -2.6254 O 0 0 0 0 0 0 -0.8250 1.4723 -3.7022 C 0 0 0 0 0 0 -0.4400 1.4942 -5.0166 C 0 0 0 0 0 0 -1.4418 2.2246 -5.7411 C 0 0 0 0 0 0 -1.6059 2.5855 -7.0971 C 0 0 0 0 0 0 -2.7277 3.3212 -7.5251 C 0 0 0 0 0 0 -3.7135 3.7112 -6.5982 C 0 0 0 0 0 0 -3.5896 3.3715 -5.2317 C 0 0 0 0 0 0 -2.4534 2.6335 -4.8208 C 0 0 0 0 0 0 -2.0337 2.1460 -3.5950 N 0 0 0 0 0 0 -2.5748 2.2079 -2.7442 H 0 0 0 0 0 0 -4.6291 3.7865 -4.2678 N 0 3 0 0 0 0 -5.5920 4.4180 -4.6909 O 0 0 0 0 0 0 -4.4861 3.4851 -3.0853 O 0 5 0 0 0 0 -0.4187 1.6213 4.6004 H 0 0 0 0 0 0 -0.6270 3.0404 3.5801 H 0 0 0 0 0 0 -1.8940 1.8162 3.6604 H 0 0 0 0 0 0 -0.3355 0.1461 2.5994 H 0 0 0 0 0 0 0.9190 1.3583 2.5197 H 0 0 0 0 0 0 -0.5153 2.7454 0.9996 H 0 0 0 0 0 0 -1.7725 1.5303 1.0793 H 0 0 0 0 0 0 -0.2119 -0.1546 0.0453 H 0 0 0 0 0 0 1.0469 1.0634 -0.0374 H 0 0 0 0 0 0 -1.1800 2.1699 -1.3346 H 0 0 0 0 0 0 0.4534 1.0461 -5.4272 H 0 0 0 0 0 0 -0.8550 2.2872 -7.8145 H 0 0 0 0 0 0 -2.8338 3.5863 -8.5685 H 0 0 0 0 0 0 -4.5708 4.2749 -6.9398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04365089 > -4.25409 > 0.000153915 > 1 > ZINC04365089-2480 $$$$ ZINC04366879 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.0341 5.7016 -0.8457 C 0 0 0 0 0 0 3.6159 4.6672 0.0029 N 0 0 0 0 0 0 4.5757 5.1698 0.9813 C 0 0 0 0 0 0 3.1904 3.3768 -0.0222 C 0 0 0 0 0 0 1.7965 3.1512 -0.1601 C 0 0 0 0 0 0 1.3023 1.8384 -0.1427 C 0 0 0 0 0 0 2.1550 0.7475 0.0197 C 0 0 0 0 0 0 3.5388 0.9358 0.1466 C 0 0 0 0 0 0 4.0690 2.2488 0.1104 C 0 0 0 0 0 0 5.5337 2.3786 0.1854 N 0 3 0 0 0 0 6.1002 1.8326 1.1280 O 0 0 0 0 0 0 6.1185 2.9642 -0.7208 O 0 5 0 0 0 0 1.3491 -0.4651 0.0316 C 0 0 0 0 0 0 1.7195 -1.8144 0.1719 C 0 0 0 0 0 0 0.7027 -2.7947 0.1538 C 0 0 0 0 0 0 -0.6542 -2.4231 -0.0013 C 0 0 0 0 0 0 -1.0153 -1.0646 -0.1412 C 0 0 0 0 0 0 0.0071 -0.0982 -0.1218 C 0 0 0 0 0 0 -0.1480 1.4070 -0.2630 C 0 0 1 0 0 0 -0.5276 1.6503 -1.2565 H 0 0 0 0 0 0 -0.9696 1.9739 0.7321 O 0 0 0 0 0 0 2.1981 6.1882 -0.3417 H 0 0 0 0 0 0 3.7735 6.4651 -1.0923 H 0 0 0 0 0 0 2.6724 5.2815 -1.7855 H 0 0 0 0 0 0 4.6679 4.4965 1.8349 H 0 0 0 0 0 0 5.5613 5.2885 0.5288 H 0 0 0 0 0 0 4.2647 6.1415 1.3675 H 0 0 0 0 0 0 1.0979 3.9699 -0.2456 H 0 0 0 0 0 0 4.1991 0.0891 0.2607 H 0 0 0 0 0 0 2.7555 -2.0949 0.2940 H 0 0 0 0 0 0 0.9637 -3.8377 0.2615 H 0 0 0 0 0 0 -1.4196 -3.1860 -0.0121 H 0 0 0 0 0 0 -2.0495 -0.7788 -0.2622 H 0 0 0 0 0 0 -1.8081 1.5427 0.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04366879 > 19_R_21_6_18_20 > 50.5789 > 0.000121214 > 1 > 19_R_21_6_18_20 > 19_R_21_6_18_20 > ZINC04366879-2481 $$$$ ZINC04367667 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -8.7174 -2.5117 1.3149 C 0 0 0 0 0 0 -8.1074 -1.1603 0.8862 C 0 0 0 0 0 0 -9.2477 -0.1269 0.7936 C 0 0 0 0 0 0 -7.4787 -1.3112 -0.5159 C 0 0 0 0 0 0 -7.0681 -0.6445 1.9259 C 0 0 0 0 0 0 -5.8472 -1.5453 2.1716 C 0 0 0 0 0 0 -5.9485 -2.4590 2.9866 O 0 0 0 0 0 0 -4.7480 -1.2194 1.4549 N 0 0 0 0 0 0 -3.4979 -1.7622 1.4015 C 0 0 0 0 0 0 -2.8741 -3.0357 2.2973 S 0 0 0 0 0 0 -2.7877 -1.0437 0.4874 N 0 0 0 0 0 0 -1.4279 -1.1958 0.0799 C 0 0 0 0 0 0 -0.9873 -2.4336 -0.4482 C 0 0 0 0 0 0 0.3412 -2.6036 -0.8761 C 0 0 0 0 0 0 1.2442 -1.5304 -0.7990 C 0 0 0 0 0 0 0.8095 -0.2854 -0.3081 C 0 0 0 0 0 0 -0.5254 -0.0910 0.1203 C 0 0 0 0 0 0 -0.9278 1.2552 0.5901 N 0 3 0 0 0 0 -0.0617 1.9801 1.0683 O 0 0 0 0 0 0 -2.0986 1.6048 0.4484 O 0 5 0 0 0 0 -9.1544 -2.4535 2.3128 H 0 0 0 0 0 0 -9.5063 -2.8298 0.6322 H 0 0 0 0 0 0 -7.9740 -3.3099 1.3348 H 0 0 0 0 0 0 -8.8821 0.8501 0.4750 H 0 0 0 0 0 0 -10.0118 -0.4358 0.0788 H 0 0 0 0 0 0 -9.7431 0.0080 1.7562 H 0 0 0 0 0 0 -6.7079 -2.0828 -0.5382 H 0 0 0 0 0 0 -8.2291 -1.5975 -1.2544 H 0 0 0 0 0 0 -7.0291 -0.3786 -0.8585 H 0 0 0 0 0 0 -7.5610 -0.5146 2.8908 H 0 0 0 0 0 0 -6.7228 0.3515 1.6463 H 0 0 0 0 0 0 -4.9174 -0.4444 0.8403 H 0 0 0 0 0 0 -3.1922 -0.1662 0.1942 H 0 0 0 0 0 0 -1.6671 -3.2718 -0.5125 H 0 0 0 0 0 0 0.6663 -3.5613 -1.2577 H 0 0 0 0 0 0 2.2678 -1.6598 -1.1218 H 0 0 0 0 0 0 1.5097 0.5369 -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 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 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 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 > ZINC04367667 > 39.026 > 8.27342e-05 > 1 > ZINC04367667-2482 $$$$ ZINC04368351 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5762 6.9320 -6.0077 C 0 0 0 0 0 0 4.1262 6.8231 -4.6002 C 0 0 0 0 0 0 5.4632 7.1788 -4.3359 C 0 0 0 0 0 0 5.9836 7.0826 -3.0293 C 0 0 0 0 0 0 5.1649 6.6279 -1.9711 C 0 0 0 0 0 0 3.8125 6.2708 -2.2369 C 0 0 0 0 0 0 3.3001 6.3715 -3.5517 C 0 0 0 0 0 0 2.9051 5.7872 -1.1552 C 0 0 0 0 0 0 3.2722 5.5003 0.0437 N 0 0 0 0 0 0 2.2003 5.1564 0.7994 N 0 0 1 0 0 0 0.9964 5.0989 -0.0234 C 0 0 1 0 0 0 0.2815 5.8105 0.3923 H 0 0 0 0 0 0 1.4445 5.5854 -1.3960 C 0 0 0 0 0 0 0.3830 3.7318 -0.0336 C 0 0 0 0 0 0 -0.9346 3.4160 0.1807 C 0 0 0 0 0 0 -1.2007 2.0178 0.0942 C 0 0 0 0 0 0 -0.0810 1.2818 -0.1899 C 0 0 0 0 0 0 1.3256 2.2942 -0.3592 S 0 0 0 0 0 0 5.7053 6.5521 -0.7175 O 0 0 0 0 0 0 7.4266 7.4700 -2.7633 C 0 0 0 0 0 0 3.1140 7.9082 -6.1566 H 0 0 0 0 0 0 4.3687 6.8114 -6.7470 H 0 0 0 0 0 0 2.8256 6.1634 -6.1938 H 0 0 0 0 0 0 6.0946 7.5284 -5.1401 H 0 0 0 0 0 0 2.2792 6.1070 -3.7786 H 0 0 0 0 0 0 2.3415 4.4023 1.4658 H 0 0 0 0 0 0 1.2650 4.8420 -2.1735 H 0 0 0 0 0 0 0.9570 6.5205 -1.6727 H 0 0 0 0 0 0 -1.7117 4.1350 0.3967 H 0 0 0 0 0 0 -2.1903 1.6087 0.2407 H 0 0 0 0 0 0 0.0081 0.2116 -0.3125 H 0 0 0 0 0 0 5.0457 6.2051 -0.1212 H 0 0 0 0 0 0 7.4680 8.2802 -2.0349 H 0 0 0 0 0 0 7.9730 6.6192 -2.3557 H 0 0 0 0 0 0 7.9322 7.7989 -3.6708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04368351 > 11_S_10_14_13_12 > 16.9607 > 8.35717e-05 > 1 > 10_R_9_11_26 > 11_S_10_14_13_12 > 10_R_9_11_26 > 11_S_10_14_13_12 > ZINC04368351-2483 $$$$ ZINC04370986 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.3564 6.0822 -0.7942 C 0 0 0 0 0 0 -4.3948 4.6650 -1.3902 C 0 0 0 0 0 0 -4.9520 4.7037 -2.8211 C 0 0 0 0 0 0 -3.0154 3.9773 -1.3638 C 0 0 0 0 0 0 -2.4976 3.6652 0.0582 C 0 0 0 0 0 0 -1.2060 2.9273 0.0333 N 0 0 0 0 0 0 -0.0731 3.7107 0.0189 C 0 0 0 0 0 0 -0.0645 4.9440 0.0108 O 0 0 0 0 0 0 1.1897 2.9657 0.0092 C 0 0 0 0 0 0 1.2288 1.6183 0.0022 C 0 0 0 0 0 0 2.5877 1.1923 -0.0084 C 0 0 0 0 0 0 3.3209 -0.0152 -0.0195 C 0 0 0 0 0 0 4.7340 0.0069 -0.0282 C 0 0 0 0 0 0 5.4356 1.2326 -0.0261 C 0 0 0 0 0 0 4.7273 2.4509 -0.0154 C 0 0 0 0 0 0 3.3244 2.4135 -0.0068 C 0 0 0 0 0 0 2.4538 3.4976 0.0038 O 0 0 0 0 0 0 0.0135 0.9124 0.0035 N 0 0 0 0 0 0 0.0231 -0.0985 -0.0107 H 0 0 0 0 0 0 -1.2065 1.5285 0.0113 C 0 0 0 0 0 0 -2.5287 0.5124 -0.0138 S 0 0 0 0 0 0 -5.3327 6.5631 -0.8623 H 0 0 0 0 0 0 -4.0822 6.0717 0.2603 H 0 0 0 0 0 0 -3.6390 6.7150 -1.3180 H 0 0 0 0 0 0 -5.0839 4.0661 -0.7922 H 0 0 0 0 0 0 -5.0381 3.7001 -3.2390 H 0 0 0 0 0 0 -5.9462 5.1511 -2.8457 H 0 0 0 0 0 0 -4.3096 5.2855 -3.4830 H 0 0 0 0 0 0 -2.2909 4.5951 -1.8969 H 0 0 0 0 0 0 -3.0831 3.0438 -1.9245 H 0 0 0 0 0 0 -3.2626 3.1357 0.6261 H 0 0 0 0 0 0 -2.3933 4.5947 0.6198 H 0 0 0 0 0 0 2.7965 -0.9586 -0.0212 H 0 0 0 0 0 0 5.2865 -0.9236 -0.0366 H 0 0 0 0 0 0 6.5176 1.2362 -0.0330 H 0 0 0 0 0 0 5.2436 3.3993 -0.0139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC04370986 > 35.9455 > 7.66472e-05 > 1 > ZINC04370986-2484 $$$$ ZINC04380742 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0133 0.8799 1.6390 C 0 0 0 0 0 0 0.9579 1.4017 0.7697 C 0 0 0 0 0 0 0.7425 2.6250 0.0892 C 0 0 0 0 0 0 -0.4725 3.3366 0.3218 C 0 0 0 0 0 0 -0.6802 4.5792 -0.3264 C 0 0 0 0 0 0 0.2912 5.1135 -1.1884 C 0 0 0 0 0 0 1.4813 4.4069 -1.4217 C 0 0 0 0 0 0 1.7171 3.1617 -0.8020 C 0 0 0 0 0 0 2.9815 2.4708 -1.1129 N 0 3 0 0 0 0 4.0169 3.1219 -1.0211 O 0 0 0 0 0 0 2.9329 1.3065 -1.4957 O 0 5 0 0 0 0 -1.4537 2.8087 1.2070 C 0 0 0 0 0 0 -1.2150 1.5724 1.8495 C 0 0 0 0 0 0 -2.6852 3.5029 1.3851 N 0 0 0 0 0 0 -3.4825 3.5346 2.4668 C 0 0 0 0 0 0 -3.2408 2.9570 3.5240 O 0 0 0 0 0 0 -4.7531 4.3792 2.3473 C 0 0 0 0 0 0 -6.0200 3.5272 2.4189 C 0 0 0 0 0 0 -6.3546 2.5404 1.2868 C 0 0 0 0 0 0 -7.8354 2.8567 1.5115 C 0 0 0 0 0 0 -7.3883 4.1743 2.1506 C 0 0 0 0 0 0 0.1612 -0.0589 2.1449 H 0 0 0 0 0 0 1.8686 0.8353 0.6449 H 0 0 0 0 0 0 -1.5761 5.1579 -0.1640 H 0 0 0 0 0 0 0.1252 6.0668 -1.6700 H 0 0 0 0 0 0 2.2270 4.8172 -2.0880 H 0 0 0 0 0 0 -1.9497 1.1346 2.5100 H 0 0 0 0 0 0 -2.9704 4.0852 0.6162 H 0 0 0 0 0 0 -4.7458 5.1037 3.1622 H 0 0 0 0 0 0 -4.7347 4.9608 1.4254 H 0 0 0 0 0 0 -6.0689 2.9927 3.3714 H 0 0 0 0 0 0 -5.9982 2.8699 0.3094 H 0 0 0 0 0 0 -6.0731 1.5054 1.4872 H 0 0 0 0 0 0 -8.3100 2.1794 2.2239 H 0 0 0 0 0 0 -8.4253 2.9649 0.6007 H 0 0 0 0 0 0 -7.9427 4.4574 3.0465 H 0 0 0 0 0 0 -7.3422 4.9952 1.4328 H 0 0 0 0 0 0 1 13 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 1 0 0 0 4 12 2 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 9 10 2 0 0 0 9 11 1 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 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 21 1 0 0 0 18 19 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04380742 > 35.7817 > 0.000108828 > 1 > ZINC04380742-2485 $$$$ ZINC04381925 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.6604 7.7233 0.0099 C 0 0 0 0 0 0 3.8929 6.2076 -0.0009 C 0 0 0 0 0 0 2.5821 5.4095 0.0070 C 0 0 0 0 0 0 2.8261 3.8956 -0.0039 C 0 0 0 0 0 0 1.5805 3.1534 0.0037 N 0 0 0 0 0 0 1.3040 1.8013 -0.0012 C 0 0 0 0 0 0 0.0703 1.3088 0.0076 N 0 0 0 0 0 0 0.0349 -0.0935 0.0002 C 0 0 0 0 0 0 1.3018 -0.6335 -0.0146 C 0 0 0 0 0 0 2.5566 0.5761 -0.0196 S 0 0 0 0 0 0 -1.2587 -0.7981 0.0083 C 0 0 0 0 0 0 -1.3081 -2.2102 -0.0009 C 0 0 0 0 0 0 -2.5439 -2.8881 0.0069 C 0 0 0 0 0 0 -3.7616 -2.1705 0.0241 C 0 0 0 0 0 0 -3.7131 -0.7582 0.0333 C 0 0 0 0 0 0 -2.4771 -0.0812 0.0255 C 0 0 0 0 0 0 -5.0569 -2.8817 0.0323 N 0 3 0 0 0 0 -6.0855 -2.2129 0.0473 O 0 0 0 0 0 0 -5.0433 -4.1087 0.0237 O 0 5 0 0 0 0 3.0926 8.0427 -0.8647 H 0 0 0 0 0 0 3.1094 8.0327 0.8986 H 0 0 0 0 0 0 4.6082 8.2624 0.0039 H 0 0 0 0 0 0 4.4953 5.9301 0.8652 H 0 0 0 0 0 0 4.4787 5.9400 -0.8814 H 0 0 0 0 0 0 1.9839 5.6906 -0.8612 H 0 0 0 0 0 0 2.0005 5.6807 0.8895 H 0 0 0 0 0 0 3.4162 3.6023 0.8658 H 0 0 0 0 0 0 3.3996 3.6122 -0.8879 H 0 0 0 0 0 0 0.7452 3.7188 0.0145 H 0 0 0 0 0 0 1.5815 -1.6739 -0.0229 H 0 0 0 0 0 0 -0.3983 -2.7904 -0.0141 H 0 0 0 0 0 0 -2.5557 -3.9687 -0.0004 H 0 0 0 0 0 0 -4.6295 -0.1856 0.0465 H 0 0 0 0 0 0 -2.4719 0.9995 0.0329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04381925 > -4.8468 > 0.000157093 > 1 > ZINC04381925-2486 $$$$ ZINC04386723 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4237 8.0793 5.5756 C 0 0 0 0 0 0 0.6660 9.2404 5.3534 C 0 0 0 0 0 0 -0.0596 9.3769 4.1581 C 0 0 0 0 0 0 -0.0233 8.3595 3.1783 C 0 0 0 0 0 0 0.7593 7.1839 3.3753 C 0 0 0 0 0 0 1.4662 7.0621 4.6028 C 0 0 0 0 0 0 0.7430 6.1535 2.2755 C 0 0 0 0 0 0 -0.0104 6.3298 1.2291 N 0 0 0 0 0 0 -0.7744 7.4671 1.0789 N 0 0 0 0 0 0 -1.3134 7.5230 0.2276 H 0 0 0 0 0 0 -0.8348 8.5120 1.9215 C 0 0 0 0 0 0 -1.5103 9.5093 1.6870 O 0 0 0 0 0 0 1.5958 4.9108 2.3339 C 0 0 0 0 0 0 2.4992 4.7280 3.1466 O 0 0 0 0 0 0 1.3229 3.9922 1.3932 N 0 0 0 0 0 0 2.0188 2.7209 1.2519 C 0 0 0 0 0 0 1.4793 1.9349 0.0426 C 0 0 2 0 0 0 1.6544 2.5332 -0.8532 H 0 0 0 0 0 0 -0.0203 1.5709 0.1530 C 0 0 0 0 0 0 -0.0224 0.0436 -0.0401 C 0 0 1 0 0 0 -0.9370 -0.4401 0.3056 H 0 0 0 0 0 0 0.3432 -0.2929 -1.4976 C 0 0 0 0 0 0 1.8487 0.0306 -1.5532 C 0 0 0 0 0 0 2.1376 0.5476 -0.1307 C 0 0 2 0 0 0 3.1963 0.5224 0.1316 H 0 0 0 0 0 0 1.2422 -0.3620 0.7057 C 0 0 0 0 0 0 1.9754 7.9636 6.4977 H 0 0 0 0 0 0 0.6338 10.0206 6.1008 H 0 0 0 0 0 0 -0.6536 10.2658 3.9942 H 0 0 0 0 0 0 2.0556 6.1940 4.8464 H 0 0 0 0 0 0 0.5839 4.2082 0.7398 H 0 0 0 0 0 0 1.9060 2.1467 2.1730 H 0 0 0 0 0 0 3.0872 2.9084 1.1293 H 0 0 0 0 0 0 -0.6290 2.0842 -0.5923 H 0 0 0 0 0 0 -0.4204 1.8230 1.1364 H 0 0 0 0 0 0 0.1697 -1.3488 -1.7101 H 0 0 0 0 0 0 -0.2359 0.2908 -2.2143 H 0 0 0 0 0 0 2.4263 -0.8715 -1.7610 H 0 0 0 0 0 0 2.0918 0.7628 -2.3242 H 0 0 0 0 0 0 1.2218 -0.1053 1.7662 H 0 0 0 0 0 0 1.4843 -1.4217 0.6035 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 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 30 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 9 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 24 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 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04386723 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > 88.6544 > 0.000111211 > 1 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > ZINC04386723-2487 $$$$ ZINC04386723 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.1571 7.8211 5.6502 C 0 0 0 0 0 0 0.3273 8.9377 5.4509 C 0 0 0 0 0 0 -0.2585 9.1604 4.1909 C 0 0 0 0 0 0 -0.0091 8.2632 3.1217 C 0 0 0 0 0 0 0.8274 7.1282 3.3094 C 0 0 0 0 0 0 1.4013 6.9227 4.5940 C 0 0 0 0 0 0 1.0100 6.2702 2.1796 C 0 0 0 0 0 0 0.3966 6.5330 0.9927 N 0 0 0 0 0 0 -0.3857 7.6011 0.8271 N 0 0 0 0 0 0 -1.1528 10.2503 2.1922 H 0 0 0 0 0 0 -0.5880 8.4590 1.8452 C 0 0 0 0 0 0 -1.3608 9.5531 1.5963 O 0 0 0 0 0 0 1.8789 5.0268 2.1890 C 0 0 0 0 0 0 2.8410 4.8769 2.9428 O 0 0 0 0 0 0 1.5065 4.0784 1.3198 N 0 0 0 0 0 0 2.1633 2.7917 1.1490 C 0 0 0 0 0 0 1.4895 1.9792 0.0278 C 0 0 2 0 0 0 1.5789 2.5466 -0.9006 H 0 0 0 0 0 0 0.0038 1.6474 0.3034 C 0 0 0 0 0 0 -0.0424 0.1152 0.1609 C 0 0 1 0 0 0 -0.9244 -0.3398 0.6136 H 0 0 0 0 0 0 0.1650 -0.2717 -1.3151 C 0 0 0 0 0 0 1.6616 0.0210 -1.5355 C 0 0 0 0 0 0 2.1044 0.5749 -0.1676 C 0 0 2 0 0 0 3.1841 0.5373 -0.0158 H 0 0 0 0 0 0 1.2859 -0.2919 0.7852 C 0 0 0 0 0 0 1.6047 7.6491 6.6196 H 0 0 0 0 0 0 0.1359 9.6173 6.2702 H 0 0 0 0 0 0 -0.9138 10.0078 4.0735 H 0 0 0 0 0 0 2.0401 6.0765 4.7977 H 0 0 0 0 0 0 0.7328 4.3258 0.7169 H 0 0 0 0 0 0 2.1373 2.2481 2.0947 H 0 0 0 0 0 0 3.2156 2.9562 0.9102 H 0 0 0 0 0 0 -0.6698 2.1498 -0.3921 H 0 0 0 0 0 0 -0.2904 1.9377 1.3132 H 0 0 0 0 0 0 -0.0470 -1.3297 -1.4754 H 0 0 0 0 0 0 -0.4756 0.3020 -1.9863 H 0 0 0 0 0 0 2.2000 -0.8977 -1.7734 H 0 0 0 0 0 0 1.8346 0.7252 -2.3505 H 0 0 0 0 0 0 1.3790 -0.0036 1.8334 H 0 0 0 0 0 0 1.4989 -1.3586 0.6919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 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 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 24 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 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04386723 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > 88.2131 > 9.2857e-05 > 1 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > 17_R_16_24_19_18 > 20_S_19_26_22_21 > 24_R_17_26_23_25 > ZINC04386723-2488 $$$$ ZINC04390362 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.7387 4.3374 0.0529 C 0 0 0 0 0 0 5.1178 5.7100 0.0299 C 0 0 0 0 0 0 5.8274 6.9508 0.0383 C 0 0 0 0 0 0 4.9280 7.9803 0.0112 C 0 0 0 0 0 0 3.6798 7.3979 -0.0137 N 0 0 0 0 0 0 2.8061 7.9029 -0.0369 H 0 0 0 0 0 0 3.7809 6.0231 -0.0027 C 0 0 0 0 0 0 2.5743 5.2273 -0.0253 C 0 0 0 0 0 0 2.5885 3.9420 -0.0168 N 0 0 0 0 0 0 1.4176 3.3166 -0.0397 N 0 0 0 0 0 0 1.2761 1.9760 -0.0344 C 0 0 0 0 0 0 -0.0223 1.4285 -0.0607 C 0 0 0 0 0 0 -0.2085 0.0316 -0.0561 C 0 0 0 0 0 0 0.9004 -0.8455 -0.0251 C 0 0 0 0 0 0 2.2010 -0.2921 0.0012 C 0 0 0 0 0 0 2.3882 1.1042 -0.0034 C 0 0 0 0 0 0 0.7034 -2.3101 -0.0203 N 0 3 0 0 0 0 -0.4460 -2.7392 -0.0440 O 0 0 0 0 0 0 1.6973 -3.0290 0.0070 O 0 5 0 0 0 0 5.1088 9.4609 0.0060 C 0 0 0 0 0 0 5.4458 3.7760 -0.8346 H 0 0 0 0 0 0 6.8262 4.4030 0.0774 H 0 0 0 0 0 0 5.4053 3.7873 0.9331 H 0 0 0 0 0 0 6.9012 7.0729 0.0622 H 0 0 0 0 0 0 1.6307 5.7745 -0.0504 H 0 0 0 0 0 0 0.5612 3.8516 -0.0627 H 0 0 0 0 0 0 -0.8888 2.0727 -0.0847 H 0 0 0 0 0 0 -1.2119 -0.3684 -0.0766 H 0 0 0 0 0 0 3.0652 -0.9398 0.0251 H 0 0 0 0 0 0 3.3935 1.4999 0.0171 H 0 0 0 0 0 0 4.6757 9.9042 -0.8909 H 0 0 0 0 0 0 4.6352 9.9154 0.8764 H 0 0 0 0 0 0 6.1673 9.7220 0.0286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04390362 > 20.9601 > 6.66448e-05 > 1 > ZINC04390362-2489 $$$$ ZINC04392005 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.8759 3.7192 1.8499 C 0 0 0 0 0 0 -0.8604 3.0165 2.5377 C 0 0 0 0 0 0 0.4698 3.3753 2.2640 C 0 0 0 0 0 0 0.8003 4.3724 1.3622 C 0 0 0 0 0 0 -0.2002 5.0801 0.6703 C 0 0 0 0 0 0 -1.5491 4.7417 0.9245 C 0 0 0 0 0 0 -2.8096 5.5813 0.1006 Cl 0 0 0 0 0 0 2.2577 4.4705 1.3331 C 0 0 0 0 0 0 2.9909 5.3240 0.5800 C 0 0 0 0 0 0 4.3949 5.5690 0.4136 C 0 0 0 0 0 0 5.0659 6.4646 -0.3776 C 0 0 0 0 0 0 6.4672 6.2969 -0.1633 C 0 0 0 0 0 0 6.6171 5.2978 0.7497 C 0 0 0 0 0 0 5.3595 4.8641 1.1000 N 0 0 0 0 0 0 5.1397 4.1259 1.7700 H 0 0 0 0 0 0 7.8964 4.7714 1.3014 C 0 0 0 0 0 0 9.0950 5.2975 0.4798 C 0 0 0 0 0 0 8.9270 6.7748 0.0409 C 0 0 0 0 0 0 7.6355 7.0232 -0.7757 C 0 0 0 0 0 0 2.7348 3.4565 2.2844 C 0 0 0 0 0 0 3.8840 3.1592 2.6057 O 0 0 0 0 0 0 1.6501 2.8536 2.7926 N 0 0 0 0 0 0 -2.9131 3.4763 2.0294 H 0 0 0 0 0 0 -1.1043 2.2364 3.2440 H 0 0 0 0 0 0 0.0474 5.8593 -0.0349 H 0 0 0 0 0 0 2.4052 5.9791 -0.0463 H 0 0 0 0 0 0 4.5984 7.1736 -1.0449 H 0 0 0 0 0 0 7.9938 5.0981 2.3373 H 0 0 0 0 0 0 7.8917 3.6810 1.3141 H 0 0 0 0 0 0 9.1865 4.6909 -0.4221 H 0 0 0 0 0 0 10.0223 5.1582 1.0359 H 0 0 0 0 0 0 9.7962 7.1102 -0.5252 H 0 0 0 0 0 0 8.8920 7.3917 0.9398 H 0 0 0 0 0 0 7.7614 6.6569 -1.7949 H 0 0 0 0 0 0 7.4172 8.0894 -0.8411 H 0 0 0 0 0 0 1.6828 2.1129 3.4743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC04392005 > 12.0144 > 0.000101487 > 1 > ZINC04392005-2490 $$$$ ZINC04405328 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.3638 10.2123 -2.5422 C 0 0 0 0 0 0 2.8631 9.7047 -1.1842 C 0 0 0 0 0 0 2.1007 8.4528 -1.3200 N 0 0 0 0 0 0 0.7141 8.3696 -1.6534 C 0 0 0 0 0 0 -0.2141 9.3919 -1.9133 C 0 0 0 0 0 0 -1.5358 8.9931 -2.2247 C 0 0 0 0 0 0 -1.8923 7.6193 -2.2708 C 0 0 0 0 0 0 -0.9369 6.6085 -2.0072 C 0 0 0 0 0 0 0.3685 7.0300 -1.6978 C 0 0 0 0 0 0 1.5417 6.2686 -1.3980 N 0 0 0 0 0 0 2.5285 7.1739 -1.1873 C 0 0 0 0 0 0 1.6371 4.7964 -1.4213 C 0 0 0 0 0 0 2.0424 4.1966 -0.0617 C 0 0 1 0 0 0 1.5749 4.7589 0.7492 H 0 0 0 0 0 0 1.6452 2.7626 0.0492 C 0 0 0 0 0 0 0.7767 2.2036 0.9536 C 0 0 0 0 0 0 0.6182 0.7966 0.7852 C 0 0 0 0 0 0 1.3690 0.2982 -0.2460 C 0 0 0 0 0 0 2.2902 1.5485 -1.0321 S 0 0 0 0 0 0 3.4452 4.3145 0.0743 O 0 0 0 0 0 0 2.5360 10.5028 -3.1904 H 0 0 0 0 0 0 4.0020 11.0881 -2.4166 H 0 0 0 0 0 0 3.9477 9.4533 -3.0643 H 0 0 0 0 0 0 2.2379 10.4625 -0.7102 H 0 0 0 0 0 0 3.7042 9.5383 -0.5111 H 0 0 0 0 0 0 0.0598 10.4369 -1.8816 H 0 0 0 0 0 0 -2.2860 9.7447 -2.4330 H 0 0 0 0 0 0 -2.9099 7.3426 -2.5138 H 0 0 0 0 0 0 -1.2151 5.5653 -2.0477 H 0 0 0 0 0 0 4.5422 7.4974 -0.7919 H 0 0 0 0 0 0 2.3208 4.4771 -2.2089 H 0 0 0 0 0 0 0.6600 4.4003 -1.6961 H 0 0 0 0 0 0 0.2516 2.7442 1.7285 H 0 0 0 0 0 0 -0.0302 0.2063 1.4187 H 0 0 0 0 0 0 1.4411 -0.7261 -0.5894 H 0 0 0 0 0 0 3.7146 3.6671 0.7187 H 0 0 0 0 0 0 3.7885 6.8326 -0.8863 N 0 3 0 0 0 0 3.9540 5.8492 -0.6178 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 12 1 0 0 0 11 37 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 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 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 30 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04405328 > 13_S_20_15_12_14 > 39.239 > 7.8596e-05 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC04405328-2491 $$$$ ZINC04413327 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8572 -2.0214 1.3340 C 0 0 0 0 0 0 2.4590 -1.4518 -0.0312 C 0 0 0 0 0 0 1.7699 -0.1315 0.0727 C 0 0 0 0 0 0 2.3484 1.1042 -0.1003 C 0 0 0 0 0 0 1.3878 2.1747 0.0840 C 0 0 0 0 0 0 1.4829 3.5834 0.0144 C 0 0 0 0 0 0 0.3906 4.3390 0.2391 N 0 0 0 0 0 0 -0.7660 3.7469 0.5275 C 0 0 0 0 0 0 -1.0229 2.4457 0.6280 N 0 0 0 0 0 0 0.0852 1.6876 0.3996 C 0 0 0 0 0 0 0.0718 -0.0662 0.4669 S 0 0 0 0 0 0 -1.9404 4.6714 0.7598 C 0 0 0 0 0 0 2.6560 4.1856 -0.2607 N 0 0 0 0 0 0 3.1064 5.4544 -0.2799 C 0 0 0 0 0 0 2.3355 6.5075 -0.8194 C 0 0 0 0 0 0 2.8412 7.8211 -0.8452 C 0 0 0 0 0 0 4.1268 8.0886 -0.3369 C 0 0 0 0 0 0 4.9033 7.0427 0.1939 C 0 0 0 0 0 0 4.3964 5.7294 0.2200 C 0 0 0 0 0 0 4.6291 9.3551 -0.3561 O 0 0 0 0 0 0 1.9825 -2.1730 1.9672 H 0 0 0 0 0 0 3.3594 -2.9826 1.2245 H 0 0 0 0 0 0 3.5355 -1.3472 1.8576 H 0 0 0 0 0 0 1.8074 -2.1615 -0.5428 H 0 0 0 0 0 0 3.3465 -1.3562 -0.6577 H 0 0 0 0 0 0 3.3863 1.2670 -0.3461 H 0 0 0 0 0 0 -2.4823 4.8255 -0.1727 H 0 0 0 0 0 0 -2.6279 4.2493 1.4932 H 0 0 0 0 0 0 -1.6063 5.6414 1.1290 H 0 0 0 0 0 0 3.3968 3.5057 -0.2627 H 0 0 0 0 0 0 1.3499 6.3134 -1.2164 H 0 0 0 0 0 0 2.2319 8.6105 -1.2585 H 0 0 0 0 0 0 5.8895 7.2485 0.5832 H 0 0 0 0 0 0 5.0078 4.9425 0.6355 H 0 0 0 0 0 0 4.0326 9.9939 -0.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04413327 > -62.7374 > 0.00011284 > 1 > ZINC04413327-2492 $$$$ ZINC04414705 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.1631 9.2420 0.4420 C 0 0 0 0 0 0 -2.2641 7.8422 0.3194 C 0 0 0 0 0 0 -2.4015 7.2483 -0.9576 C 0 0 0 0 0 0 -2.4643 8.0732 -2.1008 C 0 0 0 0 0 0 -2.3643 9.4721 -1.9772 C 0 0 0 0 0 0 -2.2085 10.0563 -0.7054 C 0 0 0 0 0 0 -2.4180 10.2455 -3.0685 N 0 0 0 0 0 0 -2.5219 5.7618 -1.1125 C 0 0 0 0 0 0 -3.2184 5.2731 -1.9993 O 0 0 0 0 0 0 -1.7717 5.0449 -0.2618 N 0 0 0 0 0 0 -1.6389 3.5896 -0.1624 C 0 0 0 0 0 0 -1.0521 2.9809 -1.4647 C 0 0 0 0 0 0 -0.8683 1.4567 -1.2979 C 0 0 0 0 0 0 0.1077 1.1749 -0.1368 C 0 0 0 0 0 0 -0.4708 1.7650 1.1661 C 0 0 0 0 0 0 -0.6605 3.2881 1.0023 C 0 0 0 0 0 0 -1.8316 1.1066 1.4750 C 0 0 0 0 0 0 -2.8063 1.3885 0.3127 C 0 0 0 0 0 0 -2.2338 0.8019 -0.9960 C 0 0 0 0 0 0 -2.9999 2.9124 0.1541 C 0 0 0 0 0 0 -2.0568 9.6945 1.4170 H 0 0 0 0 0 0 -2.2486 7.2337 1.2120 H 0 0 0 0 0 0 -2.5868 7.6166 -3.0731 H 0 0 0 0 0 0 -2.1288 11.1282 -0.5980 H 0 0 0 0 0 0 -2.7089 9.8486 -3.9505 H 0 0 0 0 0 0 -2.5382 11.2436 -2.9798 H 0 0 0 0 0 0 -1.2083 5.5903 0.3690 H 0 0 0 0 0 0 -0.0975 3.4481 -1.7095 H 0 0 0 0 0 0 -1.7103 3.1711 -2.3136 H 0 0 0 0 0 0 -0.4638 1.0397 -2.2210 H 0 0 0 0 0 0 0.2668 0.1010 -0.0286 H 0 0 0 0 0 0 1.0855 1.6092 -0.3500 H 0 0 0 0 0 0 0.2193 1.5715 1.9882 H 0 0 0 0 0 0 -1.0361 3.7112 1.9352 H 0 0 0 0 0 0 0.3070 3.7582 0.8189 H 0 0 0 0 0 0 -2.2370 1.4921 2.4115 H 0 0 0 0 0 0 -1.7095 0.0314 1.6138 H 0 0 0 0 0 0 -3.7694 0.9234 0.5263 H 0 0 0 0 0 0 -2.9261 0.9742 -1.8217 H 0 0 0 0 0 0 -2.1240 -0.2800 -0.9097 H 0 0 0 0 0 0 -3.7218 3.1001 -0.6418 H 0 0 0 0 0 0 -3.4337 3.3307 1.0632 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 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 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC04414705 > 15.0472 > 5.95219e-05 > 1 > ZINC04414705-2493 $$$$ ZINC04416664 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.4928 3.1260 0.5638 C 0 0 0 0 0 0 5.1614 3.8401 0.4234 C 0 0 0 0 0 0 3.9637 3.0987 0.4176 C 0 0 0 0 0 0 2.7126 3.7388 0.2814 C 0 0 0 0 0 0 2.6546 5.1558 0.1811 C 0 0 0 0 0 0 3.8618 5.8894 0.1784 C 0 0 0 0 0 0 5.1040 5.2424 0.2971 C 0 0 0 0 0 0 6.2452 5.9874 0.2919 O 0 0 0 0 0 0 1.3296 5.9144 0.0694 C 0 0 0 0 0 0 1.1668 6.9491 1.1950 C 0 0 0 0 0 0 1.1733 6.5591 -1.3163 C 0 0 0 0 0 0 1.5635 2.9435 0.2635 N 0 0 0 0 0 0 1.0910 2.4942 -0.8311 C 0 0 0 0 0 0 -0.1247 1.6604 -0.7780 C 0 0 0 0 0 0 -0.6880 1.1525 -1.8960 C 0 0 0 0 0 0 -0.1121 1.4078 -3.2345 C 0 0 0 0 0 0 -0.6229 0.9468 -4.2502 O 0 0 0 0 0 0 1.1072 2.2434 -3.2940 C 0 0 0 0 0 0 1.6708 2.7506 -2.1760 C 0 0 0 0 0 0 7.0123 3.4654 1.4603 H 0 0 0 0 0 0 6.3580 2.0470 0.6434 H 0 0 0 0 0 0 7.1231 3.3222 -0.3039 H 0 0 0 0 0 0 3.9981 2.0233 0.5141 H 0 0 0 0 0 0 3.8413 6.9649 0.0882 H 0 0 0 0 0 0 7.0210 5.4653 0.4165 H 0 0 0 0 0 0 0.5029 5.2155 0.1884 H 0 0 0 0 0 0 1.9222 7.7331 1.1455 H 0 0 0 0 0 0 0.1905 7.4315 1.1452 H 0 0 0 0 0 0 1.2471 6.4721 2.1725 H 0 0 0 0 0 0 1.2298 5.8080 -2.1043 H 0 0 0 0 0 0 0.2102 7.0613 -1.4096 H 0 0 0 0 0 0 1.9518 7.2983 -1.5064 H 0 0 0 0 0 0 -0.5402 1.4784 0.2022 H 0 0 0 0 0 0 -1.5780 0.5445 -1.8390 H 0 0 0 0 0 0 1.5361 2.4381 -4.2652 H 0 0 0 0 0 0 2.5594 3.3612 -2.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC04416664 > -18.1471 > 9.37002e-05 > 1 > ZINC04416664-2494 $$$$ ZINC04418194 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1286 1.2155 -4.0055 C 0 0 0 0 0 0 0.4291 0.9149 -2.6098 C 0 0 0 0 0 0 -0.4192 1.5398 -1.4916 C 0 0 0 0 0 0 0.1458 1.2370 -0.0856 C 0 0 0 0 0 0 -0.6371 1.8518 1.1157 C 0 0 2 0 0 0 -0.5570 3.3894 1.0481 C 0 0 0 0 0 0 -0.1352 1.3661 2.4949 C 0 0 0 0 0 0 1.1327 0.8985 2.6251 C 0 0 0 0 0 0 1.7279 0.2586 3.7967 C 0 0 0 0 0 0 2.9560 -0.0323 3.8089 N 0 0 0 0 0 0 0.7115 -0.1785 5.1765 S 0 0 0 0 0 0 -0.7971 0.6314 4.8060 C 0 0 0 0 0 0 -1.0309 1.2846 3.6323 N 0 0 0 0 0 0 -2.2942 1.9026 3.8429 C 0 0 0 0 0 0 -3.1471 2.7887 3.1369 C 0 0 0 0 0 0 -4.3777 3.1952 3.6893 C 0 0 0 0 0 0 -4.7756 2.7330 4.9555 C 0 0 0 0 0 0 -3.9353 1.8657 5.6756 C 0 0 0 0 0 0 -2.6983 1.4515 5.1396 C 0 0 0 0 0 0 -1.7561 0.6485 5.7210 N 0 0 0 0 0 0 -1.9548 1.4010 0.8987 O 0 0 0 0 0 0 -1.1404 0.8250 -4.1196 H 0 0 0 0 0 0 -0.1608 2.2888 -4.1959 H 0 0 0 0 0 0 0.4909 0.7606 -4.7789 H 0 0 0 0 0 0 1.4534 1.2849 -2.5468 H 0 0 0 0 0 0 0.4828 -0.1658 -2.4711 H 0 0 0 0 0 0 -1.4420 1.1707 -1.5769 H 0 0 0 0 0 0 -0.4713 2.6173 -1.6464 H 0 0 0 0 0 0 0.2088 0.1540 0.0338 H 0 0 0 0 0 0 1.1725 1.6036 -0.0818 H 0 0 0 0 0 0 -1.1456 3.7927 0.2242 H 0 0 0 0 0 0 -0.8979 3.8692 1.9640 H 0 0 0 0 0 0 0.4732 3.7174 0.9070 H 0 0 0 0 0 0 1.8290 0.9426 1.8038 H 0 0 0 0 0 0 3.2440 -0.4890 4.6642 H 0 0 0 0 0 0 -2.9076 3.1626 2.1579 H 0 0 0 0 0 0 -5.0232 3.8618 3.1323 H 0 0 0 0 0 0 -5.7220 3.0465 5.3752 H 0 0 0 0 0 0 -4.2244 1.5138 6.6541 H 0 0 0 0 0 0 -1.9728 0.4588 0.9764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 20 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 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 M END > ZINC04418194 > 5_R_21_7_4_6 > -1.97018 > 9.69938e-05 > 1 > 5_R_21_7_4_6 > 5_R_21_7_4_6 > ZINC04418194-2495 $$$$ ZINC04419755 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -10.0116 4.2100 -3.1086 C 0 0 0 0 0 0 -9.0816 4.6852 -2.0104 C 0 0 0 0 0 0 -9.1745 6.0081 -1.5340 C 0 0 0 0 0 0 -8.3208 6.4499 -0.5066 C 0 0 0 0 0 0 -7.3694 5.5723 0.0465 C 0 0 0 0 0 0 -7.2697 4.2437 -0.4262 C 0 0 0 0 0 0 -8.1311 3.8050 -1.4545 C 0 0 0 0 0 0 -6.2333 3.2951 0.1469 C 0 0 2 0 0 0 -6.3417 2.3405 -0.3704 H 0 0 0 0 0 0 -6.4710 3.0594 1.6502 C 0 0 0 0 0 0 -4.8939 3.7966 -0.1258 N 0 0 0 0 0 0 -3.7169 3.1421 -0.0629 C 0 0 0 0 0 0 -3.5989 1.7684 0.2564 C 0 0 0 0 0 0 -2.3226 1.1610 0.2945 C 0 0 0 0 0 0 -1.1703 1.9259 0.0114 C 0 0 0 0 0 0 -1.3439 3.2912 -0.3048 C 0 0 0 0 0 0 0.1721 1.3170 0.0443 N 0 3 0 0 0 0 0.2494 0.1272 0.3255 O 0 0 0 0 0 0 1.1294 2.0370 -0.2113 O 0 5 0 0 0 0 -10.9313 3.8128 -2.6778 H 0 0 0 0 0 0 -10.2758 5.0299 -3.7776 H 0 0 0 0 0 0 -9.5471 3.4266 -3.7080 H 0 0 0 0 0 0 -9.9069 6.6871 -1.9492 H 0 0 0 0 0 0 -8.4056 7.4635 -0.1396 H 0 0 0 0 0 0 -6.7343 5.9301 0.8441 H 0 0 0 0 0 0 -8.0731 2.7906 -1.8237 H 0 0 0 0 0 0 -5.7774 2.3340 2.0736 H 0 0 0 0 0 0 -6.3749 3.9789 2.2290 H 0 0 0 0 0 0 -7.4784 2.6764 1.8224 H 0 0 0 0 0 0 -4.9097 4.7412 -0.4847 H 0 0 0 0 0 0 -4.4659 1.1593 0.4719 H 0 0 0 0 0 0 -2.2248 0.1117 0.5382 H 0 0 0 0 0 0 -0.5119 3.9482 -0.5348 H 0 0 0 0 0 0 -2.5880 3.8398 -0.3314 N 0 3 0 0 0 0 -2.6417 4.8352 -0.5649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 16 34 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 34 35 1 0 0 0 M CHG 3 17 1 19 -1 34 1 M END > ZINC04419755 > 8_S_11_6_10_9 > 34.5274 > 8.03656e-05 > 1 > 8_S_11_6_10_9 > 8_S_11_6_10_9 > ZINC04419755-2496 $$$$ ZINC04420150 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.1243 1.5864 -0.0791 C 0 0 0 0 0 0 -0.0521 0.0495 -0.0520 C 0 0 0 0 0 0 -1.4768 -0.5475 -0.0140 C 0 0 0 0 0 0 -1.4193 -2.0912 0.0193 C 0 0 0 0 0 0 -0.6731 -2.5898 -1.2405 C 0 0 0 0 0 0 0.7607 -2.0120 -1.2953 C 0 0 0 0 0 0 0.6760 -0.4694 -1.3121 C 0 0 0 0 0 0 1.5274 -2.4578 -0.0277 C 0 0 0 0 0 0 0.8153 -1.9771 1.2646 C 0 0 0 0 0 0 0.7201 -0.4259 1.2003 C 0 0 0 0 0 0 -0.6323 -2.5363 1.2747 C 0 0 0 0 0 0 1.5812 -2.4816 2.5037 C 0 0 0 0 0 0 2.1265 -1.5969 3.4706 C 0 0 0 0 0 0 2.8296 -2.0902 4.5873 C 0 0 0 0 0 0 2.9900 -3.4746 4.7511 C 0 0 0 0 0 0 2.4405 -4.3690 3.8200 C 0 0 0 0 0 0 1.7511 -3.8754 2.6965 C 0 0 0 0 0 0 2.5746 -5.6883 4.0361 N 0 0 0 0 0 0 3.7073 -3.9962 5.7803 O 0 0 0 0 0 0 1.4855 -2.5142 -2.5563 C 0 0 0 0 0 0 -2.8440 -2.6713 0.0544 C 0 0 0 0 0 0 0.8712 2.0309 -0.1055 H 0 0 0 0 0 0 -0.6658 1.9431 -0.9559 H 0 0 0 0 0 0 -0.6344 1.9763 0.8023 H 0 0 0 0 0 0 -2.0150 -0.1751 0.8592 H 0 0 0 0 0 0 -2.0445 -0.2136 -0.8840 H 0 0 0 0 0 0 -1.2243 -2.3024 -2.1374 H 0 0 0 0 0 0 -0.6365 -3.6804 -1.2457 H 0 0 0 0 0 0 0.1538 -0.1337 -2.2096 H 0 0 0 0 0 0 1.6782 -0.0412 -1.3677 H 0 0 0 0 0 0 2.5472 -2.0705 -0.0496 H 0 0 0 0 0 0 1.6203 -3.5437 -0.0343 H 0 0 0 0 0 0 1.7206 0.0092 1.1890 H 0 0 0 0 0 0 0.2210 -0.0451 2.0926 H 0 0 0 0 0 0 -0.6232 -3.6252 1.3185 H 0 0 0 0 0 0 -1.1467 -2.2047 2.1779 H 0 0 0 0 0 0 2.0305 -0.5265 3.3802 H 0 0 0 0 0 0 3.2562 -1.4089 5.3083 H 0 0 0 0 0 0 1.3400 -4.5697 1.9801 H 0 0 0 0 0 0 2.1209 -6.2782 3.3539 H 0 0 0 0 0 0 2.3335 -5.9690 4.9771 H 0 0 0 0 0 0 3.8893 -4.8875 5.5115 H 0 0 0 0 0 0 1.5556 -3.6023 -2.5684 H 0 0 0 0 0 0 0.9626 -2.2091 -3.4633 H 0 0 0 0 0 0 2.5005 -2.1196 -2.6146 H 0 0 0 0 0 0 -2.8295 -3.7615 0.0755 H 0 0 0 0 0 0 -3.3889 -2.3333 0.9366 H 0 0 0 0 0 0 -3.4182 -2.3680 -0.8217 H 0 0 0 0 0 0 1 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 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 M END > ZINC04420150 > 9.80336 > 7.96137e-05 > 1 > ZINC04420150-2497 $$$$ ZINC04426130 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3197 -0.5233 -0.2726 C 0 0 0 0 0 0 -0.1252 0.3737 -0.2454 C 0 0 0 0 0 0 0.0161 1.7407 -0.1455 C 0 0 0 0 0 0 1.4286 2.0155 -0.1220 C 0 0 0 0 0 0 2.2866 3.1382 -0.0210 C 0 0 0 0 0 0 3.6889 2.9893 -0.0508 C 0 0 0 0 0 0 4.2731 1.7112 -0.1812 C 0 0 0 0 0 0 3.4475 0.5754 -0.2805 C 0 0 0 0 0 0 2.0543 0.7482 -0.2479 C 0 0 0 0 0 0 1.0957 -0.2432 -0.3279 O 0 0 0 0 0 0 4.4742 4.0971 0.0472 O 0 0 0 0 0 0 -1.0134 2.8020 -0.0189 C 0 0 0 0 0 0 -0.8225 3.8369 0.6131 O 0 0 0 0 0 0 -2.1384 2.5614 -0.7024 N 0 0 0 0 0 0 -3.2889 3.4555 -0.7745 C 0 0 0 0 0 0 -4.5916 2.6434 -0.9184 C 0 0 0 0 0 0 -5.1365 2.9236 -2.3260 C 0 0 0 0 0 0 -3.9811 3.5595 -3.0974 C 0 0 0 0 0 0 -3.2059 4.3315 -2.0323 C 0 0 0 0 0 0 -1.7533 -0.5624 -1.2716 H 0 0 0 0 0 0 -1.0514 -1.5403 0.0156 H 0 0 0 0 0 0 -2.0854 -0.1752 0.4210 H 0 0 0 0 0 0 1.8520 4.1217 0.0858 H 0 0 0 0 0 0 5.3467 1.5906 -0.2045 H 0 0 0 0 0 0 3.8657 -0.4139 -0.3779 H 0 0 0 0 0 0 5.4025 3.9222 0.0457 H 0 0 0 0 0 0 -2.1755 1.7150 -1.2443 H 0 0 0 0 0 0 -3.3298 4.0801 0.1212 H 0 0 0 0 0 0 -4.4214 1.5753 -0.7751 H 0 0 0 0 0 0 -5.3212 2.9452 -0.1653 H 0 0 0 0 0 0 -5.9627 3.6333 -2.2611 H 0 0 0 0 0 0 -5.5166 2.0254 -2.8142 H 0 0 0 0 0 0 -4.3206 4.1973 -3.9145 H 0 0 0 0 0 0 -3.3454 2.7826 -3.5243 H 0 0 0 0 0 0 -3.7047 5.2831 -1.8415 H 0 0 0 0 0 0 -2.1830 4.5626 -2.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC04426130 > -1.26468 > 8.35933e-05 > 1 > ZINC04426130-2498 $$$$ ZINC04426137 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.0327 -3.5318 3.0728 C 0 0 0 0 0 0 4.8257 -4.2882 2.0191 C 0 0 0 0 0 0 5.2338 -5.6114 2.2910 C 0 0 0 0 0 0 5.9654 -6.3418 1.3374 C 0 0 0 0 0 0 6.2899 -5.7522 0.1032 C 0 0 0 0 0 0 5.8868 -4.4334 -0.1773 C 0 0 0 0 0 0 5.1571 -3.6847 0.7792 C 0 0 0 0 0 0 4.7080 -2.3531 0.5537 N 0 0 0 0 0 0 4.9830 -1.4941 -0.4419 C 0 0 0 0 0 0 5.8211 -1.6766 -1.3210 O 0 0 0 0 0 0 4.2570 -0.2028 -0.3303 C 0 0 0 0 0 0 4.6939 1.0509 -0.6894 C 0 0 0 0 0 0 3.7318 1.9976 -0.4478 O 0 0 0 0 0 0 2.6282 1.3316 0.0472 C 0 0 0 0 0 0 2.8976 -0.0605 0.1240 C 0 0 0 0 0 0 1.8440 -0.8858 0.5936 C 0 0 0 0 0 0 0.6070 -0.3333 0.9831 C 0 0 0 0 0 0 0.3819 1.0575 0.9052 C 0 0 0 0 0 0 1.4026 1.9010 0.4279 C 0 0 0 0 0 0 -0.3686 -1.1664 1.4371 O 0 0 0 0 0 0 5.9857 1.5345 -1.2609 C 0 0 0 0 0 0 3.0404 -3.2790 2.6978 H 0 0 0 0 0 0 3.9035 -4.1278 3.9767 H 0 0 0 0 0 0 4.5476 -2.6126 3.3538 H 0 0 0 0 0 0 4.9872 -6.0767 3.2343 H 0 0 0 0 0 0 6.2751 -7.3547 1.5512 H 0 0 0 0 0 0 6.8476 -6.3112 -0.6340 H 0 0 0 0 0 0 6.1482 -4.0234 -1.1407 H 0 0 0 0 0 0 4.0896 -1.9900 1.2584 H 0 0 0 0 0 0 1.9713 -1.9563 0.6431 H 0 0 0 0 0 0 -0.5650 1.4864 1.2013 H 0 0 0 0 0 0 1.2577 2.9672 0.3484 H 0 0 0 0 0 0 -1.1898 -0.7401 1.6319 H 0 0 0 0 0 0 6.1496 1.1084 -2.2510 H 0 0 0 0 0 0 5.9989 2.6206 -1.3540 H 0 0 0 0 0 0 6.8225 1.2387 -0.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04426137 > -6.72828 > 9.81845e-05 > 1 > ZINC04426137-2499 $$$$ ZINC04437446 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.7022 5.8754 -3.1983 C 0 0 0 0 0 0 -0.0254 5.4887 -2.0116 O 0 0 0 0 0 0 -0.0622 4.1611 -1.6462 C 0 0 0 0 0 0 0.5952 3.8104 -0.4507 C 0 0 0 0 0 0 0.6087 2.4768 0.0012 C 0 0 0 0 0 0 -0.0426 1.4684 -0.7375 C 0 0 0 0 0 0 -0.6958 1.8113 -1.9390 C 0 0 0 0 0 0 -0.7107 3.1451 -2.3913 C 0 0 0 0 0 0 -0.0131 0.0740 -0.2732 C 0 0 0 0 0 0 -1.1190 -0.6113 0.0923 C 0 0 0 0 0 0 -2.5498 -0.0829 0.1382 C 0 0 0 0 0 0 -3.2023 -0.2327 1.5364 C 0 0 0 0 0 0 -3.4430 -1.7208 1.8868 C 0 0 0 0 0 0 -4.3638 -2.3573 0.8237 C 0 0 0 0 0 0 -5.7194 -1.6186 0.8113 C 0 0 0 0 0 0 -5.4870 -0.1314 0.4685 C 0 0 0 0 0 0 -4.5618 0.5030 1.5317 C 0 0 0 0 0 0 -4.8299 -0.0231 -0.9258 C 0 0 0 0 0 0 -3.4695 -0.7563 -0.9114 C 0 0 0 0 0 0 -3.7049 -2.2467 -0.5683 C 0 0 0 0 0 0 1.2642 -0.4666 -0.2876 N 0 0 0 0 0 0 1.4731 -1.7363 0.2799 O 0 0 0 0 0 0 -0.2826 5.3811 -4.0755 H 0 0 0 0 0 0 -1.7698 5.6598 -3.1368 H 0 0 0 0 0 0 -0.5912 6.9502 -3.3416 H 0 0 0 0 0 0 1.0912 4.5764 0.1271 H 0 0 0 0 0 0 1.1101 2.2295 0.9258 H 0 0 0 0 0 0 -1.1925 1.0443 -2.5151 H 0 0 0 0 0 0 -1.2266 3.3614 -3.3138 H 0 0 0 0 0 0 -1.0081 -1.6395 0.3979 H 0 0 0 0 0 0 -2.5133 0.9832 -0.0828 H 0 0 0 0 0 0 -2.5546 0.2188 2.2893 H 0 0 0 0 0 0 -2.5011 -2.2650 1.9518 H 0 0 0 0 0 0 -3.8997 -1.8020 2.8740 H 0 0 0 0 0 0 -4.5262 -3.4081 1.0666 H 0 0 0 0 0 0 -6.2093 -1.7108 1.7816 H 0 0 0 0 0 0 -6.3923 -2.0741 0.0837 H 0 0 0 0 0 0 -6.4434 0.3927 0.4608 H 0 0 0 0 0 0 -4.4172 1.5638 1.3225 H 0 0 0 0 0 0 -5.0249 0.4475 2.5176 H 0 0 0 0 0 0 -4.6921 1.0243 -1.1977 H 0 0 0 0 0 0 -5.4834 -0.4527 -1.6860 H 0 0 0 0 0 0 -3.0130 -0.6784 -1.8988 H 0 0 0 0 0 0 -4.3441 -2.7075 -1.3223 H 0 0 0 0 0 0 -2.7677 -2.8028 -0.5904 H 0 0 0 0 0 0 2.1004 0.1011 -0.3663 H 0 0 0 0 0 0 1.4242 -2.3558 -0.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC04437446 > 38.2168 > 4.13068e-05 > 1 > ZINC04437446-2500 $$$$ ZINC04439727 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.9092 -0.7784 1.9787 C 0 0 0 0 0 0 5.8674 0.1529 0.8079 C 0 0 0 0 0 0 4.8457 0.3835 -0.0744 C 0 0 0 0 0 0 5.2923 1.3464 -1.0363 C 0 0 0 0 0 0 4.7364 1.9538 -2.1880 C 0 0 0 0 0 0 5.4626 2.9045 -2.9336 C 0 0 0 0 0 0 6.7654 3.2664 -2.5426 C 0 0 0 0 0 0 7.3464 2.6703 -1.4079 C 0 0 0 0 0 0 6.6191 1.7168 -0.6677 C 0 0 0 0 0 0 6.9464 0.9665 0.4603 N 0 0 0 0 0 0 8.2136 1.0201 1.1689 C 0 0 0 0 0 0 3.5436 -0.3026 -0.0714 C 0 0 0 0 0 0 2.3010 0.2290 0.0689 C 0 0 0 0 0 0 2.0487 1.6451 0.3654 C 0 0 0 0 0 0 2.9066 2.4989 0.5755 O 0 0 0 0 0 0 0.7703 2.0247 0.4140 N 0 0 0 0 0 0 -0.3362 1.2667 0.2631 C 0 0 0 0 0 0 -1.8103 2.0464 0.3678 S 0 0 0 0 0 0 -0.1156 -0.0750 0.0456 N 0 0 0 0 0 0 1.1236 -0.6485 -0.0477 C 0 0 0 0 0 0 1.2499 -1.8627 -0.2354 O 0 0 0 0 0 0 -1.3011 -0.9584 -0.0981 C 0 0 0 0 0 0 6.5916 -1.6070 1.7897 H 0 0 0 0 0 0 6.2429 -0.2599 2.8777 H 0 0 0 0 0 0 4.9258 -1.1986 2.1886 H 0 0 0 0 0 0 3.7380 1.6856 -2.4939 H 0 0 0 0 0 0 5.0177 3.3608 -3.8072 H 0 0 0 0 0 0 7.3187 3.9984 -3.1145 H 0 0 0 0 0 0 8.3460 2.9431 -1.1094 H 0 0 0 0 0 0 8.1035 1.6265 2.0681 H 0 0 0 0 0 0 8.5317 0.0158 1.4487 H 0 0 0 0 0 0 8.9879 1.4573 0.5392 H 0 0 0 0 0 0 3.6282 -1.3608 -0.2774 H 0 0 0 0 0 0 0.6143 3.0037 0.5976 H 0 0 0 0 0 0 -1.9240 -0.9176 0.7970 H 0 0 0 0 0 0 -1.9104 -0.6501 -0.9494 H 0 0 0 0 0 0 -1.0879 -2.0159 -0.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04439727 > -5.23324 > 6.81556e-05 > 1 > ZINC04439727-2501 $$$$ ZINC04441320 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.8837 -1.7730 -3.1143 C 0 0 0 0 0 0 2.0274 -1.8089 -1.5888 C 0 0 0 0 0 0 1.5934 -0.5628 -0.9856 N 0 0 0 0 0 0 2.4111 0.5444 -0.7900 C 0 0 0 0 0 0 1.6855 1.5376 -0.1881 C 0 0 0 0 0 0 0.3486 1.0573 -0.0167 C 0 0 0 0 0 0 0.3117 -0.2761 -0.5236 C 0 0 0 0 0 0 -0.8723 -1.0382 -0.5006 C 0 0 0 0 0 0 -2.0502 -0.4822 0.0324 C 0 0 0 0 0 0 -2.0372 0.8317 0.5383 C 0 0 0 0 0 0 -0.8497 1.5917 0.5127 C 0 0 0 0 0 0 2.1425 2.8885 0.1853 C 0 0 0 0 0 0 3.2559 3.3219 0.8414 C 0 0 0 0 0 0 4.3023 2.4999 1.5046 C 0 0 0 0 0 0 5.3393 2.9476 2.0688 N 0 0 0 0 0 0 5.5599 4.3257 2.0871 C 0 0 0 0 0 0 6.5824 4.7673 2.6096 O 0 0 0 0 0 0 4.6350 5.1745 1.5341 N 0 0 0 0 0 0 3.4810 4.7730 0.9195 C 0 0 0 0 0 0 2.6836 5.5955 0.4543 O 0 0 0 0 0 0 4.9364 6.6200 1.6240 C 0 0 0 0 0 0 4.0662 1.1484 1.5287 O 0 0 0 0 0 0 2.2117 -2.7128 -3.5588 H 0 0 0 0 0 0 0.8458 -1.6109 -3.4076 H 0 0 0 0 0 0 2.4822 -0.9720 -3.5493 H 0 0 0 0 0 0 3.0659 -1.9913 -1.3094 H 0 0 0 0 0 0 1.4442 -2.6293 -1.1690 H 0 0 0 0 0 0 3.4479 0.5306 -1.0931 H 0 0 0 0 0 0 -0.8770 -2.0425 -0.8945 H 0 0 0 0 0 0 -2.9634 -1.0609 0.0523 H 0 0 0 0 0 0 -2.9424 1.2593 0.9470 H 0 0 0 0 0 0 -0.8497 2.5983 0.9027 H 0 0 0 0 0 0 1.4866 3.6434 -0.2269 H 0 0 0 0 0 0 5.0395 6.9205 2.6680 H 0 0 0 0 0 0 5.8798 6.8413 1.1221 H 0 0 0 0 0 0 4.1889 7.2808 1.1840 H 0 0 0 0 0 0 4.7624 0.7974 2.0631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04441320 > 11.0602 > 6.70232e-05 > 1 > ZINC04441320-2502 $$$$ ZINC04441339 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8305 4.0233 -2.8846 C 0 0 0 0 0 0 3.7894 3.9556 -1.3539 C 0 0 0 0 0 0 2.4490 4.1843 -0.8482 N 0 0 0 0 0 0 1.9231 5.4365 -0.5531 C 0 0 0 0 0 0 0.6417 5.2926 -0.0895 C 0 0 0 0 0 0 0.3384 3.8925 -0.0964 C 0 0 0 0 0 0 1.4934 3.2093 -0.5817 C 0 0 0 0 0 0 1.5168 1.8076 -0.7156 C 0 0 0 0 0 0 0.3826 1.0533 -0.3625 C 0 0 0 0 0 0 -0.7675 1.7048 0.1221 C 0 0 0 0 0 0 -0.7872 3.1087 0.2529 C 0 0 0 0 0 0 -0.3112 6.3351 0.3462 C 0 0 0 0 0 0 -0.1453 7.5303 0.9838 C 0 0 0 0 0 0 -1.2908 8.4491 1.2048 C 0 0 0 0 0 0 -1.2370 9.5746 1.7720 N 0 0 0 0 0 0 -0.0052 10.0396 2.2342 C 0 0 0 0 0 0 0.0520 11.1373 2.7856 O 0 0 0 0 0 0 1.1204 9.2709 2.0723 N 0 0 0 0 0 0 1.1344 8.0132 1.5323 C 0 0 0 0 0 0 2.1738 7.3489 1.5454 O 0 0 0 0 0 0 2.4044 9.8100 2.5742 C 0 0 0 0 0 0 -2.4985 7.9924 0.7257 O 0 0 0 0 0 0 4.8413 3.8510 -3.2545 H 0 0 0 0 0 0 3.1801 3.2693 -3.3291 H 0 0 0 0 0 0 3.5058 4.9997 -3.2453 H 0 0 0 0 0 0 4.4584 4.7013 -0.9223 H 0 0 0 0 0 0 4.1407 2.9843 -1.0036 H 0 0 0 0 0 0 2.5178 6.3273 -0.6973 H 0 0 0 0 0 0 2.4014 1.3157 -1.0888 H 0 0 0 0 0 0 0.3941 -0.0234 -0.4620 H 0 0 0 0 0 0 -1.6383 1.1248 0.3951 H 0 0 0 0 0 0 -1.6737 3.5971 0.6270 H 0 0 0 0 0 0 -1.3056 6.0864 0.0082 H 0 0 0 0 0 0 2.4399 10.9001 2.6075 H 0 0 0 0 0 0 2.5911 9.4422 3.5836 H 0 0 0 0 0 0 3.2510 9.5174 1.9505 H 0 0 0 0 0 0 -3.1106 8.6809 0.9410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04441339 > 10.1766 > 0.000141615 > 1 > ZINC04441339-2503 $$$$ ZINC04441609 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.8516 2.1100 -1.7575 C 0 0 0 0 0 0 -1.2502 2.3330 -0.3615 C 0 0 0 0 0 0 -2.2987 2.1651 0.7487 C 0 0 0 0 0 0 -0.1105 1.4529 -0.1388 N 0 0 0 0 0 0 -0.1808 0.0633 -0.1201 C 0 0 0 0 0 0 1.0661 -0.4549 0.1119 C 0 0 0 0 0 0 1.9686 0.6493 0.2500 C 0 0 0 0 0 0 1.2076 1.8466 0.0877 C 0 0 0 0 0 0 1.8144 3.1165 0.1683 C 0 0 0 0 0 0 3.1960 3.2184 0.4137 C 0 0 0 0 0 0 3.9650 2.0516 0.5777 C 0 0 0 0 0 0 3.3563 0.7829 0.4965 C 0 0 0 0 0 0 1.4741 -1.8686 0.2212 C 0 0 0 0 0 0 0.7142 -2.9839 0.1666 C 0 0 0 0 0 0 1.2871 -4.3288 0.2896 C 0 0 0 0 0 0 2.4741 -4.6028 0.4474 O 0 0 0 0 0 0 0.3516 -5.2778 0.2100 N 0 0 0 0 0 0 -0.8891 -4.8616 0.0408 C 0 0 0 0 0 0 -1.8507 -5.6179 -0.0496 O 0 0 0 0 0 0 -1.0384 -3.1373 -0.0431 S 0 0 0 0 0 0 -2.2655 1.1074 -1.8665 H 0 0 0 0 0 0 -2.6543 2.8209 -1.9555 H 0 0 0 0 0 0 -1.0971 2.2442 -2.5336 H 0 0 0 0 0 0 -0.8943 3.3624 -0.3207 H 0 0 0 0 0 0 -1.8580 2.3379 1.7313 H 0 0 0 0 0 0 -3.1150 2.8776 0.6266 H 0 0 0 0 0 0 -2.7324 1.1649 0.7506 H 0 0 0 0 0 0 -1.1298 -0.4234 -0.2795 H 0 0 0 0 0 0 1.2270 4.0122 0.0434 H 0 0 0 0 0 0 3.6665 4.1900 0.4766 H 0 0 0 0 0 0 5.0270 2.1294 0.7667 H 0 0 0 0 0 0 3.9587 -0.1034 0.6244 H 0 0 0 0 0 0 2.5375 -2.0129 0.3579 H 0 0 0 0 0 0 0.5799 -6.2539 0.2757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC04441609 > -6.13103 > 0.000125619 > 1 > ZINC04441609-2504 $$$$ ZINC04443288 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8783 -3.8409 0.0009 C 0 0 0 0 0 0 -3.4801 -2.3800 0.0090 C 0 0 0 0 0 0 -3.2784 -1.7087 1.2295 C 0 0 0 0 0 0 -2.9059 -0.3490 1.2446 C 0 0 0 0 0 0 -2.7195 0.3479 0.0238 C 0 0 0 0 0 0 -2.9463 -0.3245 -1.2039 C 0 0 0 0 0 0 -3.3186 -1.6842 -1.2039 C 0 0 0 0 0 0 -2.7909 0.3971 -2.5313 C 0 0 0 0 0 0 -2.3600 1.6997 0.0314 N 0 0 0 0 0 0 -1.1304 2.0477 0.0146 C 0 0 0 0 0 0 -0.6631 3.4354 0.0209 C 0 0 0 0 0 0 -1.3816 4.6447 0.0449 C 0 0 0 0 0 0 -0.6499 5.8548 0.0449 C 0 0 0 0 0 0 0.7672 5.8411 0.0214 C 0 0 0 0 0 0 1.4764 4.6187 -0.0026 C 0 0 0 0 0 0 0.7238 3.4316 -0.0021 C 0 0 0 0 0 0 1.1771 2.1107 -0.0228 N 0 0 0 0 0 0 0.1641 1.2318 -0.0149 C 0 0 0 0 0 0 0.2826 0.0084 -0.0291 O 0 0 0 0 0 0 -2.7066 0.3458 2.5803 C 0 0 0 0 0 0 -4.9642 -3.9341 0.0179 H 0 0 0 0 0 0 -3.5027 -4.3411 -0.8921 H 0 0 0 0 0 0 -3.4736 -4.3588 0.8708 H 0 0 0 0 0 0 -3.4106 -2.2407 2.1600 H 0 0 0 0 0 0 -3.4815 -2.1976 -2.1399 H 0 0 0 0 0 0 -1.7396 0.6150 -2.7179 H 0 0 0 0 0 0 -3.1664 -0.2041 -3.3591 H 0 0 0 0 0 0 -3.3442 1.3364 -2.5212 H 0 0 0 0 0 0 -2.4625 4.6397 0.0626 H 0 0 0 0 0 0 -1.1775 6.7980 0.0631 H 0 0 0 0 0 0 1.3107 6.7753 0.0218 H 0 0 0 0 0 0 2.5567 4.6043 -0.0206 H 0 0 0 0 0 0 2.1489 1.8483 -0.0415 H 0 0 0 0 0 0 -3.2596 1.2849 2.6074 H 0 0 0 0 0 0 -3.0547 -0.2720 3.4078 H 0 0 0 0 0 0 -1.6496 0.5602 2.7365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04443288 > 30.9576 > 0.000105066 > 1 > ZINC04443288-2505 $$$$ ZINC04443599 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.5373 -2.0218 0.0332 C 0 0 0 0 0 0 -4.3071 -0.6525 0.3614 C 0 0 0 0 0 0 -3.0422 -0.3175 -0.0414 C 0 0 0 0 0 0 -2.5105 -1.4565 -0.6032 N 0 0 0 0 0 0 -1.5655 -1.4889 -0.9924 H 0 0 0 0 0 0 -3.4071 -2.5019 -0.5658 C 0 0 0 0 0 0 -2.3266 0.9249 0.0548 C 0 0 0 0 0 0 -1.0983 1.3899 -0.2849 C 0 0 0 0 0 0 -0.8126 2.7548 0.0176 C 0 0 0 0 0 0 -0.5363 3.8557 0.2464 N 0 0 0 0 0 0 -0.0295 0.6188 -0.9376 C 0 0 0 0 0 0 -0.1040 -0.5573 -1.2944 O 0 0 0 0 0 0 1.1094 1.3103 -1.1352 N 0 0 0 0 0 0 2.3193 0.7913 -1.7690 C 0 0 0 0 0 0 3.2158 0.1172 -0.7067 C 0 0 0 0 0 0 4.3403 -0.7349 -1.3179 C 0 0 0 0 0 0 5.6442 0.0167 -1.6388 C 0 0 0 0 0 0 5.4939 1.4193 -2.2532 C 0 0 0 0 0 0 4.3183 1.5866 -3.2297 C 0 0 0 0 0 0 3.0018 1.9498 -2.5211 C 0 0 0 0 0 0 -5.4363 -2.5926 0.2174 H 0 0 0 0 0 0 -5.0038 0.0169 0.8455 H 0 0 0 0 0 0 -3.1582 -3.4755 -0.9644 H 0 0 0 0 0 0 -2.9448 1.6770 0.5247 H 0 0 0 0 0 0 1.1543 2.2728 -0.8310 H 0 0 0 0 0 0 2.0302 0.0416 -2.5093 H 0 0 0 0 0 0 3.6203 0.8481 -0.0054 H 0 0 0 0 0 0 2.5943 -0.5536 -0.1110 H 0 0 0 0 0 0 3.9717 -1.2333 -2.2156 H 0 0 0 0 0 0 4.5840 -1.5435 -0.6275 H 0 0 0 0 0 0 6.2345 -0.6060 -2.3127 H 0 0 0 0 0 0 6.2416 0.1046 -0.7302 H 0 0 0 0 0 0 6.4237 1.6597 -2.7708 H 0 0 0 0 0 0 5.4139 2.1605 -1.4568 H 0 0 0 0 0 0 4.1992 0.7046 -3.8604 H 0 0 0 0 0 0 4.5622 2.4044 -3.9091 H 0 0 0 0 0 0 2.3071 2.3225 -3.2757 H 0 0 0 0 0 0 3.1772 2.7878 -1.8448 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 1 0 0 0 4 6 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 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04443599 > 12.3169 > 6.45938e-05 > 1 > ZINC04443599-2506 $$$$ ZINC04443600 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.2240 0.5284 0.0274 C 0 0 0 0 0 0 1.4048 1.6905 -0.0803 C 0 0 0 0 0 0 0.0948 1.2958 -0.0808 C 0 0 0 0 0 0 0.1068 -0.0850 0.0247 N 0 0 0 0 0 0 -0.7105 -0.6856 0.0514 H 0 0 0 0 0 0 1.3997 -0.5592 0.0911 C 0 0 0 0 0 0 -1.1124 2.0655 -0.1677 C 0 0 0 0 0 0 -2.4090 1.6855 -0.1692 C 0 0 0 0 0 0 -2.7777 0.3140 -0.0737 C 0 0 0 0 0 0 -3.0236 -0.8151 0.0060 N 0 0 0 0 0 0 -3.4718 2.6860 -0.2703 C 0 0 0 0 0 0 -3.2754 3.8978 -0.3599 O 0 0 0 0 0 0 -4.7210 2.1836 -0.2555 N 0 0 0 0 0 0 -5.9469 2.9725 -0.3513 C 0 0 0 0 0 0 -6.3967 3.4081 1.0610 C 0 0 0 0 0 0 -7.4785 4.5006 1.0404 C 0 0 0 0 0 0 -8.9305 3.9970 0.9606 C 0 0 0 0 0 0 -9.1949 2.8136 0.0136 C 0 0 0 0 0 0 -8.3693 2.8127 -1.2833 C 0 0 0 0 0 0 -6.9954 2.1411 -1.1149 C 0 0 0 0 0 0 3.3040 0.4955 0.0551 H 0 0 0 0 0 0 1.7457 2.7139 -0.1504 H 0 0 0 0 0 0 1.6113 -1.6163 0.1766 H 0 0 0 0 0 0 -0.9196 3.1276 -0.2439 H 0 0 0 0 0 0 -4.8475 1.1857 -0.1748 H 0 0 0 0 0 0 -5.7396 3.8676 -0.9428 H 0 0 0 0 0 0 -6.7191 2.5540 1.6577 H 0 0 0 0 0 0 -5.5321 3.8247 1.5806 H 0 0 0 0 0 0 -7.2820 5.1909 0.2189 H 0 0 0 0 0 0 -7.3852 5.1051 1.9436 H 0 0 0 0 0 0 -9.5619 4.8367 0.6665 H 0 0 0 0 0 0 -9.2696 3.7175 1.9592 H 0 0 0 0 0 0 -10.2561 2.8181 -0.2399 H 0 0 0 0 0 0 -9.0356 1.8757 0.5474 H 0 0 0 0 0 0 -8.2711 3.8199 -1.6904 H 0 0 0 0 0 0 -8.9234 2.2448 -2.0318 H 0 0 0 0 0 0 -6.6023 1.9289 -2.1106 H 0 0 0 0 0 0 -7.1271 1.1687 -0.6380 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 1 0 0 0 4 6 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 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04443600 > 10.9811 > 7.22977e-05 > 1 > ZINC04443600-2507 $$$$ ZINC04443785 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.7656 -3.1513 0.5509 C 0 0 0 0 0 0 -6.3726 -1.6911 0.4333 C 0 0 0 0 0 0 -5.0234 -1.3369 0.2291 C 0 0 0 0 0 0 -4.6413 0.0154 0.1125 C 0 0 0 0 0 0 -5.6320 1.0156 0.2140 C 0 0 0 0 0 0 -6.9857 0.6750 0.4135 C 0 0 0 0 0 0 -7.3545 -0.6828 0.5229 C 0 0 0 0 0 0 -8.6611 -1.0244 0.7164 O 0 0 0 0 0 0 -8.0296 1.7724 0.5047 C 0 0 0 0 0 0 -3.2160 0.3266 -0.0957 C 0 0 0 0 0 0 -2.6285 1.2388 -0.9037 C 0 0 0 0 0 0 -1.1991 1.5255 -0.9894 C 0 0 0 0 0 0 -0.0946 0.9953 -0.2970 C 0 0 0 0 0 0 1.1896 1.4932 -0.6159 C 0 0 0 0 0 0 1.3515 2.4955 -1.6050 C 0 0 0 0 0 0 0.2328 3.0176 -2.2934 C 0 0 0 0 0 0 -1.0297 2.5035 -1.9542 C 0 0 0 0 0 0 -2.2828 2.8289 -2.4719 N 0 0 0 0 0 0 -3.2619 2.1078 -1.9059 C 0 0 0 0 0 0 -4.4389 2.1988 -2.2397 O 0 0 0 0 0 0 2.5729 0.8749 0.2067 Cl 0 0 0 0 0 0 -7.2445 -3.3331 1.5132 H 0 0 0 0 0 0 -7.4740 -3.4112 -0.2360 H 0 0 0 0 0 0 -5.9023 -3.8108 0.4668 H 0 0 0 0 0 0 -4.2738 -2.1108 0.1546 H 0 0 0 0 0 0 -5.3520 2.0556 0.1404 H 0 0 0 0 0 0 -9.2277 -0.2705 0.7184 H 0 0 0 0 0 0 -8.5349 1.7381 1.4701 H 0 0 0 0 0 0 -7.5776 2.7587 0.3962 H 0 0 0 0 0 0 -8.7704 1.6569 -0.2867 H 0 0 0 0 0 0 -2.5598 -0.2273 0.5579 H 0 0 0 0 0 0 -0.2169 0.2320 0.4567 H 0 0 0 0 0 0 2.3417 2.8617 -1.8337 H 0 0 0 0 0 0 0.3506 3.7801 -3.0495 H 0 0 0 0 0 0 -2.4334 3.5010 -3.2066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC04443785 > 6.77389 > 6.17059e-05 > 1 > ZINC04443785-2508 $$$$ ZINC04444273 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1555 1.2349 -1.2844 C 0 0 0 0 0 0 1.1255 2.2612 -1.3014 C 0 0 0 0 0 0 1.0189 3.2978 -0.3600 C 0 0 0 0 0 0 -0.0131 3.3214 0.5673 C 0 0 0 0 0 0 -0.9876 2.3095 0.5995 C 0 0 0 0 0 0 -0.9037 1.2494 -0.3341 C 0 0 0 0 0 0 -1.9175 0.2570 -0.2577 N 0 0 0 0 0 0 -2.0656 -0.9027 -0.9174 C 0 0 0 0 0 0 -1.2867 -1.3472 -1.7583 O 0 0 0 0 0 0 -3.3043 -1.7204 -0.5429 C 0 0 0 0 0 0 -3.4230 -2.0671 0.8749 N 0 0 0 0 0 0 -3.1147 -3.3208 1.3615 C 0 0 0 0 0 0 -3.3314 -3.5129 2.6622 C 0 0 0 0 0 0 -3.9636 -2.0808 3.4471 S 0 0 0 0 0 0 -3.8728 -1.1877 1.8576 C 0 0 0 0 0 0 -4.1484 0.0498 1.6439 N 0 0 0 0 0 0 0.0767 4.5247 1.4649 C 0 0 0 0 0 0 1.4441 5.1534 1.1022 C 0 0 0 0 0 0 1.9335 4.4810 -0.2034 C 0 0 0 0 0 0 0.2459 0.4475 -2.0161 H 0 0 0 0 0 0 1.9278 2.2462 -2.0242 H 0 0 0 0 0 0 -1.7844 2.3467 1.3280 H 0 0 0 0 0 0 -2.6575 0.4176 0.4244 H 0 0 0 0 0 0 -4.1876 -1.1599 -0.8528 H 0 0 0 0 0 0 -3.3128 -2.6302 -1.1441 H 0 0 0 0 0 0 -2.7201 -4.0451 0.6627 H 0 0 0 0 0 0 -3.1496 -4.4208 3.2177 H 0 0 0 0 0 0 -4.4672 0.4775 2.5054 H 0 0 0 0 0 0 -0.7449 5.2047 1.2374 H 0 0 0 0 0 0 0.0175 4.2432 2.5167 H 0 0 0 0 0 0 1.4068 6.2407 1.0319 H 0 0 0 0 0 0 2.1516 4.9096 1.8956 H 0 0 0 0 0 0 2.9777 4.1725 -0.1436 H 0 0 0 0 0 0 1.8130 5.1440 -1.0608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04444273 > -5.12636 > 0.000131207 > 1 > ZINC04444273-2509 $$$$ ZINC04445616 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2129 -4.5490 7.3233 C 0 0 0 0 0 0 -0.2034 -5.1808 5.9462 C 0 0 0 0 0 0 -0.2278 -6.5816 5.8097 C 0 0 0 0 0 0 -0.2159 -7.1622 4.5290 C 0 0 0 0 0 0 -0.1785 -6.3505 3.3758 C 0 0 0 0 0 0 -0.1519 -4.9396 3.5025 C 0 0 0 0 0 0 -0.1638 -4.3655 4.7967 C 0 0 0 0 0 0 -0.1150 -4.1984 2.3731 N 0 0 0 0 0 0 -0.0873 -2.8117 2.2191 C 0 0 0 0 0 0 -0.0451 -2.1071 1.0580 C 0 0 0 0 0 0 -0.0214 -2.7469 -0.2626 C 0 0 0 0 0 0 -0.0376 -3.9652 -0.4561 O 0 0 0 0 0 0 0.0205 -1.9344 -1.3205 N 0 0 0 0 0 0 0.0441 -0.5845 -1.3377 C 0 0 0 0 0 0 0.0964 0.1510 -2.8373 S 0 0 0 0 0 0 0.0219 0.0317 -0.1060 N 0 0 0 0 0 0 -0.0211 -0.6330 1.0903 C 0 0 0 0 0 0 -0.0389 -0.0170 2.1608 O 0 0 0 0 0 0 0.0462 1.5164 -0.0731 C 0 0 0 0 0 0 -0.1668 -7.0128 2.0070 C 0 0 0 0 0 0 0.8032 -4.2992 7.6294 H 0 0 0 0 0 0 -0.8071 -3.6346 7.3250 H 0 0 0 0 0 0 -0.6381 -5.2264 8.0644 H 0 0 0 0 0 0 -0.2550 -7.2164 6.6840 H 0 0 0 0 0 0 -0.2354 -8.2383 4.4381 H 0 0 0 0 0 0 -0.1420 -3.2971 4.9367 H 0 0 0 0 0 0 -0.1048 -4.7451 1.5177 H 0 0 0 0 0 0 -0.1034 -2.2720 3.1533 H 0 0 0 0 0 0 0.0366 -2.3862 -2.2213 H 0 0 0 0 0 0 0.9494 1.8982 -0.5521 H 0 0 0 0 0 0 -0.8168 1.9282 -0.5991 H 0 0 0 0 0 0 0.0274 1.9688 0.9190 H 0 0 0 0 0 0 0.7355 -6.7389 1.4592 H 0 0 0 0 0 0 -0.1919 -8.0996 2.0884 H 0 0 0 0 0 0 -1.0349 -6.7006 1.4255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04445616 > 6.36176 > 9.437e-05 > 1 > ZINC04445616-2510 $$$$ ZINC04459057 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9560 -1.1263 2.4021 C 0 0 0 0 0 0 3.2429 -2.4954 2.2420 C 0 0 0 0 0 0 3.1699 -3.0818 0.9652 C 0 0 0 0 0 0 2.8037 -2.2945 -0.1381 C 0 0 0 0 0 0 2.4859 -0.9095 -0.0030 C 0 0 0 0 0 0 2.5871 -0.3414 1.2911 C 0 0 0 0 0 0 2.1097 -0.4360 -1.3113 C 0 0 0 0 0 0 2.2632 -1.4667 -2.1996 C 0 0 0 0 0 0 2.6590 -2.5862 -1.4821 N 0 0 0 0 0 0 2.8517 -3.4847 -1.9076 H 0 0 0 0 0 0 1.6667 0.9290 -1.6806 C 0 0 0 0 0 0 0.7305 1.6458 -1.1392 N 0 0 0 0 0 0 0.0688 0.8584 -0.2231 N 0 0 0 0 0 0 -0.8913 1.3694 0.5761 C 0 0 0 0 0 0 -2.2190 3.3879 1.2923 C 0 0 0 0 0 0 -1.7949 3.4288 2.7664 C 0 0 0 0 0 0 -2.0363 2.1082 3.5141 C 0 0 0 0 0 0 -1.1892 0.9265 3.0139 C 0 0 0 0 0 0 -1.5358 0.4648 1.5897 C 0 0 0 0 0 0 3.0428 -0.6772 3.3832 H 0 0 0 0 0 0 3.5374 -3.0919 3.0960 H 0 0 0 0 0 0 3.4077 -4.1286 0.8401 H 0 0 0 0 0 0 2.4066 0.7136 1.4352 H 0 0 0 0 0 0 2.1149 -1.5042 -3.2725 H 0 0 0 0 0 0 2.2005 1.3791 -2.5195 H 0 0 0 0 0 0 0.3720 -0.1083 -0.1376 H 0 0 0 0 0 0 -2.2950 4.4069 0.9095 H 0 0 0 0 0 0 -3.2071 2.9395 1.1793 H 0 0 0 0 0 0 -0.7454 3.7160 2.8509 H 0 0 0 0 0 0 -2.3545 4.2212 3.2666 H 0 0 0 0 0 0 -1.8123 2.2680 4.5704 H 0 0 0 0 0 0 -3.0960 1.8492 3.4787 H 0 0 0 0 0 0 -0.1261 1.1616 3.0815 H 0 0 0 0 0 0 -1.3509 0.0884 3.6940 H 0 0 0 0 0 0 -2.6154 0.4331 1.4342 H 0 0 0 0 0 0 -1.1771 -0.5562 1.4460 H 0 0 0 0 0 0 -1.2342 2.6712 0.4717 N 0 3 0 0 0 0 -0.7370 3.2202 -0.2205 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 9 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 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 37 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 37 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 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04459057 > 59.18 > 0.000111477 > 1 > ZINC04459057-2511 $$$$ ZINC04460084 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.5966 9.1774 -1.3048 C 0 0 0 0 0 0 -3.3790 7.7903 -1.1891 C 0 0 0 0 0 0 -2.2256 7.2964 -0.5422 C 0 0 0 0 0 0 -1.2993 8.2156 0.0083 C 0 0 0 0 0 0 -1.5178 9.6025 -0.1078 C 0 0 0 0 0 0 -2.6653 10.0876 -0.7661 C 0 0 0 0 0 0 -2.8899 11.5197 -0.8854 C 0 0 0 0 0 0 -3.0698 12.6584 -0.9805 N 0 0 0 0 0 0 -2.0852 5.8850 -0.4505 N 0 0 0 0 0 0 -0.9878 5.1444 -0.2119 C 0 0 0 0 0 0 0.1326 5.6221 -0.0440 O 0 0 0 0 0 0 -1.1628 3.6066 -0.1693 C 0 0 0 0 0 0 -0.2607 2.9598 -1.2557 C 0 0 0 0 0 0 -0.3670 1.4203 -1.1987 C 0 0 0 0 0 0 0.0925 0.9242 0.1881 C 0 0 0 0 0 0 -0.8117 1.5418 1.2751 C 0 0 0 0 0 0 -0.7058 3.0813 1.2190 C 0 0 0 0 0 0 -2.2742 1.1133 1.0365 C 0 0 0 0 0 0 -2.7293 1.6067 -0.3526 C 0 0 0 0 0 0 -1.8284 0.9913 -1.4435 C 0 0 0 0 0 0 -2.6331 3.1463 -0.4112 C 0 0 0 0 0 0 -4.4809 9.5419 -1.8087 H 0 0 0 0 0 0 -4.1053 7.1104 -1.6103 H 0 0 0 0 0 0 -0.4154 7.8812 0.5310 H 0 0 0 0 0 0 -0.7999 10.2920 0.3138 H 0 0 0 0 0 0 -2.9139 5.3448 -0.6358 H 0 0 0 0 0 0 0.7797 3.2598 -1.1163 H 0 0 0 0 0 0 -0.5451 3.3170 -2.2465 H 0 0 0 0 0 0 0.2725 0.9853 -1.9679 H 0 0 0 0 0 0 0.0511 -0.1649 0.2342 H 0 0 0 0 0 0 1.1340 1.1988 0.3618 H 0 0 0 0 0 0 -0.4869 1.1928 2.2562 H 0 0 0 0 0 0 -1.3111 3.5258 2.0104 H 0 0 0 0 0 0 0.3231 3.3848 1.4221 H 0 0 0 0 0 0 -2.9200 1.5204 1.8156 H 0 0 0 0 0 0 -2.3644 0.0279 1.1005 H 0 0 0 0 0 0 -3.7623 1.3004 -0.5232 H 0 0 0 0 0 0 -2.1562 1.3112 -2.4335 H 0 0 0 0 0 0 -1.9091 -0.0966 -1.4313 H 0 0 0 0 0 0 -2.9893 3.4887 -1.3842 H 0 0 0 0 0 0 -3.2994 3.5748 0.3395 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 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 3 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 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04460084 > 38.1215 > 0.000145908 > 1 > ZINC04460084-2512 $$$$ ZINC04464011 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3044 3.9655 -0.0690 C 0 0 0 0 0 0 0.9990 3.4506 -0.1947 C 0 0 0 0 0 0 1.2652 2.0970 0.1217 C 0 0 0 0 0 0 0.2104 1.2811 0.5829 C 0 0 0 0 0 0 -1.1040 1.7876 0.7131 C 0 0 0 0 0 0 -1.3513 3.1388 0.3801 C 0 0 0 0 0 0 -2.1976 0.9182 1.1909 N 0 3 0 0 0 0 -1.9281 -0.2437 1.4799 O 0 0 0 0 0 0 -3.3233 1.3975 1.2797 O 0 5 0 0 0 0 2.5576 1.5086 0.0383 N 0 0 0 0 0 0 3.6477 1.9359 -0.6219 C 0 0 0 0 0 0 3.6619 2.8949 -1.3900 O 0 0 0 0 0 0 4.8367 1.0516 -0.4308 C 0 0 0 0 0 0 6.2118 1.6849 -0.3004 C 0 0 2 0 0 0 6.9912 1.1269 -0.8159 H 0 0 0 0 0 0 5.5928 0.9973 0.9018 C 0 0 1 0 0 0 6.0478 0.0373 1.1385 H 0 0 0 0 0 0 5.1404 1.7294 2.1745 C 0 0 0 0 0 0 6.1591 2.7108 2.7911 C 0 0 0 0 0 0 7.6104 2.3354 2.5714 C 0 0 0 0 0 0 8.3629 2.6955 1.5142 C 0 0 0 0 0 0 7.9282 3.4914 0.2859 C 0 0 0 0 0 0 6.5239 3.1755 -0.2798 C 0 0 0 0 0 0 -0.4988 4.9992 -0.3171 H 0 0 0 0 0 0 1.7807 4.1164 -0.5306 H 0 0 0 0 0 0 0.4021 0.2484 0.8358 H 0 0 0 0 0 0 -2.3481 3.5465 0.4720 H 0 0 0 0 0 0 2.6848 0.6441 0.5393 H 0 0 0 0 0 0 4.8141 0.1450 -1.0323 H 0 0 0 0 0 0 4.9000 0.9650 2.9142 H 0 0 0 0 0 0 4.2111 2.2713 2.0091 H 0 0 0 0 0 0 5.9820 2.8049 3.8630 H 0 0 0 0 0 0 5.9999 3.7149 2.4006 H 0 0 0 0 0 0 8.0612 1.7342 3.3481 H 0 0 0 0 0 0 9.3982 2.3852 1.5071 H 0 0 0 0 0 0 8.6579 3.2739 -0.4949 H 0 0 0 0 0 0 8.0245 4.5572 0.4954 H 0 0 0 0 0 0 6.4611 3.5500 -1.3024 H 0 0 0 0 0 0 5.7491 3.7152 0.2611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 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 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 CHG 2 7 1 9 -1 M END > ZINC04464011 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > 36.7491 > 0.000103233 > 1 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > 14_S_13_16_23_15 > 16_R_13_14_18_17 > ZINC04464011-2513 $$$$ ZINC04464518 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.0062 7.2516 -2.5284 C 0 0 0 0 0 0 6.5884 6.8644 -2.1456 C 0 0 0 0 0 0 6.2162 5.6060 -1.8309 C 0 0 0 0 0 0 4.9499 5.1991 -1.4772 N 0 0 0 0 0 0 4.1347 5.7935 -1.3895 H 0 0 0 0 0 0 4.7672 3.8611 -1.1835 N 0 0 0 0 0 0 3.5136 3.4033 -0.8160 C 0 0 0 0 0 0 2.5307 4.2408 -0.7382 N 0 0 0 0 0 0 3.4965 1.9629 -0.5473 C 0 0 0 0 0 0 2.3682 1.2983 -0.1762 C 0 0 0 0 0 0 0.9914 1.7989 -0.0595 C 0 0 0 0 0 0 0.3666 1.8368 1.2034 C 0 0 0 0 0 0 -0.9600 2.2940 1.3261 C 0 0 0 0 0 0 -1.6737 2.7011 0.1827 C 0 0 0 0 0 0 -1.0626 2.6425 -1.0844 C 0 0 0 0 0 0 0.2634 2.1843 -1.2059 C 0 0 0 0 0 0 4.7559 1.1700 -0.6619 C 0 0 0 0 0 0 4.7873 -0.0385 -0.4286 O 0 0 0 0 0 0 5.9376 1.8210 -1.0493 N 0 0 0 0 0 0 5.9078 3.0946 -1.2885 C 0 0 0 0 0 0 7.2727 4.1814 -1.7986 S 0 0 0 0 0 0 5.6154 8.0315 -2.1481 C 0 0 0 0 0 0 8.0184 7.6838 -3.5291 H 0 0 0 0 0 0 8.3906 7.9977 -1.8326 H 0 0 0 0 0 0 8.6974 6.4102 -2.5244 H 0 0 0 0 0 0 1.6892 3.7449 -0.4542 H 0 0 0 0 0 0 2.4330 0.2359 0.0141 H 0 0 0 0 0 0 0.9065 1.5225 2.0856 H 0 0 0 0 0 0 -1.4310 2.3297 2.2980 H 0 0 0 0 0 0 -2.6920 3.0509 0.2766 H 0 0 0 0 0 0 -1.6124 2.9451 -1.9642 H 0 0 0 0 0 0 0.7231 2.1350 -2.1835 H 0 0 0 0 0 0 4.6016 7.7426 -1.8734 H 0 0 0 0 0 0 5.9454 8.7946 -1.4429 H 0 0 0 0 0 0 5.5745 8.4819 -3.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04464518 > 19.1542 > 3.72079e-05 > 1 > ZINC04464518-2514 $$$$ ZINC04464569 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.6598 0.8356 4.3859 C 0 0 0 0 0 0 0.4952 1.5952 3.7845 C 0 0 0 0 0 0 0.3610 2.9818 4.0133 C 0 0 0 0 0 0 -0.7185 3.6930 3.4524 C 0 0 0 0 0 0 -1.6630 3.0109 2.6606 C 0 0 0 0 0 0 -1.5341 1.6306 2.4315 C 0 0 0 0 0 0 -0.4541 0.9191 2.9891 C 0 0 0 0 0 0 -2.5501 0.9949 1.5937 C 0 0 0 0 0 0 -3.5640 1.6904 1.0167 C 0 0 0 0 0 0 -3.7057 3.1353 1.2997 C 0 0 0 0 0 0 -4.6046 3.8576 0.8739 O 0 0 0 0 0 0 -2.7590 3.6909 2.0823 N 0 0 0 0 0 0 -2.8564 4.6765 2.2640 H 0 0 0 0 0 0 -4.6520 1.0447 0.2107 C 0 0 0 0 0 0 -4.7455 -0.1224 -0.3109 N 0 0 0 0 0 0 -3.6963 -1.0349 -0.3860 C 0 0 0 0 0 0 -2.5669 -0.7851 -1.1953 C 0 0 0 0 0 0 -1.5145 -1.7187 -1.2578 C 0 0 0 0 0 0 -1.5834 -2.9268 -0.5205 C 0 0 0 0 0 0 -2.7256 -3.1785 0.2647 C 0 0 0 0 0 0 -3.7787 -2.2463 0.3272 C 0 0 0 0 0 0 -0.5999 -3.8912 -0.5174 O 0 0 0 0 0 0 0.5455 -3.6817 -1.3300 C 0 0 0 0 0 0 2.5119 0.8530 3.7060 H 0 0 0 0 0 0 1.9669 1.2789 5.3336 H 0 0 0 0 0 0 1.3919 -0.2046 4.5739 H 0 0 0 0 0 0 1.0863 3.5057 4.6192 H 0 0 0 0 0 0 -0.8113 4.7538 3.6339 H 0 0 0 0 0 0 -0.3550 -0.1415 2.8057 H 0 0 0 0 0 0 -2.4531 -0.0713 1.4889 H 0 0 0 0 0 0 -5.4924 1.7207 0.0316 H 0 0 0 0 0 0 -2.5021 0.1286 -1.7679 H 0 0 0 0 0 0 -0.6666 -1.4834 -1.8817 H 0 0 0 0 0 0 -2.7951 -4.1004 0.8228 H 0 0 0 0 0 0 -4.6483 -2.4599 0.9314 H 0 0 0 0 0 0 1.2182 -4.5334 -1.2298 H 0 0 0 0 0 0 0.2766 -3.5966 -2.3838 H 0 0 0 0 0 0 1.0944 -2.7904 -1.0229 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 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 29 1 0 0 0 8 9 2 0 0 0 8 30 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 2 0 0 0 14 31 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 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 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04464569 > 19.7324 > 6.79768e-05 > 1 > ZINC04464569-2515 $$$$ ZINC04464569 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.3805 0.7245 4.7789 C 0 0 0 0 0 0 0.3653 1.4818 3.9481 C 0 0 0 0 0 0 0.4993 2.8714 3.7604 C 0 0 0 0 0 0 -0.4449 3.5695 2.9837 C 0 0 0 0 0 0 -1.5302 2.9047 2.3830 C 0 0 0 0 0 0 -1.6530 1.5072 2.5784 C 0 0 0 0 0 0 -0.7134 0.7977 3.3542 C 0 0 0 0 0 0 -2.7359 0.8356 1.9822 C 0 0 0 0 0 0 -3.6606 1.5570 1.1956 C 0 0 0 0 0 0 -3.4501 2.9516 1.0678 C 0 0 0 0 0 0 -4.2872 3.7250 0.3182 O 0 0 0 0 0 0 -2.4187 3.5962 1.6431 N 0 0 0 0 0 0 -4.7632 3.2437 -0.3377 H 0 0 0 0 0 0 -4.8316 0.8767 0.5765 C 0 0 0 0 0 0 -4.9092 -0.2691 0.0203 N 0 0 0 0 0 0 -3.7882 -1.0704 -0.2088 C 0 0 0 0 0 0 -2.7045 -0.6330 -1.0034 C 0 0 0 0 0 0 -1.5872 -1.4652 -1.2085 C 0 0 0 0 0 0 -1.5419 -2.7592 -0.6338 C 0 0 0 0 0 0 -2.6374 -3.1981 0.1348 C 0 0 0 0 0 0 -3.7542 -2.3663 0.3411 C 0 0 0 0 0 0 -0.4895 -3.6362 -0.7769 O 0 0 0 0 0 0 0.6257 -3.2226 -1.5527 C 0 0 0 0 0 0 2.1798 0.3445 4.1421 H 0 0 0 0 0 0 1.8239 1.3695 5.5381 H 0 0 0 0 0 0 0.9155 -0.1203 5.2879 H 0 0 0 0 0 0 1.3241 3.4072 4.2087 H 0 0 0 0 0 0 -0.3468 4.6340 2.8378 H 0 0 0 0 0 0 -0.8172 -0.2691 3.4910 H 0 0 0 0 0 0 -2.8575 -0.2266 2.1319 H 0 0 0 0 0 0 -5.7513 1.4665 0.6176 H 0 0 0 0 0 0 -2.7210 0.3476 -1.4554 H 0 0 0 0 0 0 -0.7784 -1.0860 -1.8134 H 0 0 0 0 0 0 -2.6203 -4.1868 0.5689 H 0 0 0 0 0 0 -4.5853 -2.7249 0.9308 H 0 0 0 0 0 0 1.3677 -4.0207 -1.5698 H 0 0 0 0 0 0 0.3389 -3.0173 -2.5849 H 0 0 0 0 0 0 1.1022 -2.3388 -1.1263 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 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 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 31 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 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 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04464569 > -16.6409 > 0.00010881 > 1 > ZINC04464569-2516 $$$$ ZINC04464598 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5982 10.0035 1.5336 C 0 0 0 0 0 0 3.2226 8.6322 1.3737 C 0 0 0 0 0 0 4.5179 8.3746 1.6293 C 0 0 0 0 0 0 4.9982 6.9875 1.4325 C 0 0 0 0 0 0 4.2207 6.0433 1.0309 N 0 0 0 0 0 0 2.8637 6.3210 0.7646 C 0 0 0 0 0 0 1.9810 5.4631 0.3559 N 0 0 0 0 0 0 2.1838 4.1368 0.1133 C 0 0 0 0 0 0 1.1196 3.4003 -0.3092 N 0 3 0 0 0 0 -0.0469 3.9949 -1.0094 C 0 0 0 0 0 0 -0.5613 2.9366 -2.0106 C 0 0 0 0 0 0 0.1925 1.7059 -1.5989 C 0 0 0 0 0 0 1.1137 1.9864 -0.5963 C 0 0 0 0 0 0 1.8204 0.9555 0.0577 C 0 0 0 0 0 0 1.6288 -0.3691 -0.3947 C 0 0 0 0 0 0 0.7295 -0.6463 -1.4520 C 0 0 0 0 0 0 -0.0123 0.3924 -2.0562 C 0 0 0 0 0 0 3.3740 3.5316 0.2883 N 0 0 0 0 0 0 2.3801 7.6158 0.9397 N 0 0 0 0 0 0 1.4136 7.8530 0.7658 H 0 0 0 0 0 0 6.4584 6.7279 1.7280 C 0 0 0 0 0 0 2.6967 10.3458 2.5647 H 0 0 0 0 0 0 3.1020 10.7258 0.8897 H 0 0 0 0 0 0 1.5380 10.0077 1.2781 H 0 0 0 0 0 0 5.2236 9.1199 1.9692 H 0 0 0 0 0 0 -0.8092 4.2342 -0.2674 H 0 0 0 0 0 0 0.2224 4.9182 -1.5231 H 0 0 0 0 0 0 -0.3290 3.2029 -3.0427 H 0 0 0 0 0 0 -1.6374 2.7803 -1.9211 H 0 0 0 0 0 0 2.4719 1.1433 0.8982 H 0 0 0 0 0 0 2.1575 -1.1850 0.0795 H 0 0 0 0 0 0 0.5858 -1.6673 -1.7805 H 0 0 0 0 0 0 -0.7324 0.1745 -2.8334 H 0 0 0 0 0 0 3.5762 2.5847 0.0078 H 0 0 0 0 0 0 4.1185 4.1479 0.6165 H 0 0 0 0 0 0 6.6805 6.9622 2.7695 H 0 0 0 0 0 0 6.7160 5.6836 1.5497 H 0 0 0 0 0 0 7.0890 7.3492 1.0913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 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 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 8 9 2 0 0 0 8 18 1 0 0 0 9 13 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 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 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M CHG 1 9 1 M END > ZINC04464598 > 38.118 > 0.000103448 > 1 > ZINC04464598-2517 $$$$ ZINC04465063 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.5347 2.9902 0.0887 C 0 0 0 0 0 0 3.3365 1.5712 -0.4241 C 0 0 0 0 0 0 4.4719 0.7556 -0.6224 C 0 0 0 0 0 0 4.3322 -0.5645 -1.0893 C 0 0 0 0 0 0 3.0539 -1.0789 -1.3691 C 0 0 0 0 0 0 1.9170 -0.2726 -1.1762 C 0 0 0 0 0 0 2.0432 1.0513 -0.6939 C 0 0 0 0 0 0 0.8279 1.8689 -0.4910 C 0 0 0 0 0 0 -0.1733 1.5432 0.2535 N 0 0 0 0 0 0 -0.1082 0.4042 0.9914 N 0 0 0 0 0 0 -1.0976 -0.0664 1.7654 C 0 0 0 0 0 0 -2.2058 0.4636 1.8448 O 0 0 0 0 0 0 -0.7947 -1.3230 2.4900 C 0 0 0 0 0 0 -1.7021 -2.1813 3.0328 C 0 0 0 0 0 0 -0.9203 -3.1912 3.5778 C 0 0 0 0 0 0 0.3863 -3.0414 3.4310 N 0 0 0 0 0 0 0.4573 -1.8634 2.7515 N 0 0 0 0 0 0 1.3451 -1.4415 2.5213 H 0 0 0 0 0 0 -1.7100 -4.2597 4.2330 C 0 0 0 0 0 0 -3.1669 -3.7013 4.1067 C 0 0 0 0 0 0 -3.1577 -2.4043 3.2300 C 0 0 0 0 0 0 2.9797 3.1472 1.0144 H 0 0 0 0 0 0 4.5852 3.1981 0.2939 H 0 0 0 0 0 0 3.1906 3.7158 -0.6490 H 0 0 0 0 0 0 5.4618 1.1384 -0.4175 H 0 0 0 0 0 0 5.2078 -1.1803 -1.2398 H 0 0 0 0 0 0 2.9462 -2.0889 -1.7388 H 0 0 0 0 0 0 0.9401 -0.6737 -1.4107 H 0 0 0 0 0 0 0.7865 2.8295 -1.0057 H 0 0 0 0 0 0 0.7507 -0.1142 0.9089 H 0 0 0 0 0 0 -1.5950 -5.2057 3.7041 H 0 0 0 0 0 0 -1.4128 -4.4021 5.2721 H 0 0 0 0 0 0 -3.8517 -4.4505 3.7091 H 0 0 0 0 0 0 -3.5298 -3.4458 5.1029 H 0 0 0 0 0 0 -3.6727 -2.5649 2.2825 H 0 0 0 0 0 0 -3.6435 -1.5697 3.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04465063 > 55.8937 > 5.1439e-05 > 1 > ZINC04465063-2518 $$$$ ZINC04465270 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4341 -0.6525 -0.3305 C 0 0 0 0 0 0 2.1439 -1.9662 -0.2530 C 0 0 0 0 0 0 3.4844 -2.2481 -0.1753 C 0 0 0 0 0 0 3.6431 -3.6774 -0.0991 C 0 0 0 0 0 0 4.7306 -4.5758 0.0313 C 0 0 0 0 0 0 4.5281 -5.9709 0.0456 C 0 0 0 0 0 0 3.2282 -6.5012 -0.0595 C 0 0 0 0 0 0 2.1258 -5.6338 -0.1717 C 0 0 0 0 0 0 2.3368 -4.2441 -0.1852 C 0 0 0 0 0 0 1.4633 -3.1751 -0.2724 N 0 0 0 0 0 0 0.4585 -3.2477 -0.3339 H 0 0 0 0 0 0 4.5599 -1.2389 -0.1438 C 0 0 0 0 0 0 5.6146 -1.2513 -0.8840 N 0 0 0 0 0 0 5.7306 -2.2024 -1.8459 N 0 0 0 0 0 0 6.7904 -2.3649 -2.6479 C 0 0 0 0 0 0 7.7670 -1.6159 -2.6253 O 0 0 0 0 0 0 6.6811 -3.4916 -3.6034 C 0 0 0 0 0 0 5.8997 -4.6843 -3.5451 C 0 0 0 0 0 0 6.1876 -5.3893 -4.6779 C 0 0 0 0 0 0 7.0989 -4.7245 -5.4349 O 0 0 0 0 0 0 7.4004 -3.5723 -4.7705 C 0 0 0 0 0 0 8.4052 -2.6927 -5.4400 C 0 0 0 0 0 0 1.8280 -0.0468 -1.1476 H 0 0 0 0 0 0 0.3649 -0.7822 -0.4994 H 0 0 0 0 0 0 1.5607 -0.0891 0.5945 H 0 0 0 0 0 0 5.7336 -4.1836 0.1247 H 0 0 0 0 0 0 5.3746 -6.6373 0.1445 H 0 0 0 0 0 0 3.0779 -7.5722 -0.0441 H 0 0 0 0 0 0 1.1270 -6.0375 -0.2413 H 0 0 0 0 0 0 4.4386 -0.4100 0.5542 H 0 0 0 0 0 0 4.9512 -2.8370 -1.9305 H 0 0 0 0 0 0 5.2148 -4.9954 -2.7698 H 0 0 0 0 0 0 5.8571 -6.3363 -5.0803 H 0 0 0 0 0 0 9.3159 -2.6287 -4.8443 H 0 0 0 0 0 0 8.6714 -3.0741 -6.4258 H 0 0 0 0 0 0 8.0139 -1.6827 -5.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04465270 > 15.2528 > 6.47676e-05 > 1 > ZINC04465270-2519 $$$$ ZINC04465458 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.0476 9.8338 -0.6581 C 0 0 0 0 0 0 2.3931 8.3448 -0.8559 C 0 0 0 0 0 0 3.5589 8.0021 0.0969 C 0 0 0 0 0 0 2.8864 8.1206 -2.2990 C 0 0 0 0 0 0 1.1396 7.4883 -0.6021 C 0 0 0 0 0 0 -0.0113 7.6832 -1.4016 C 0 0 0 0 0 0 -1.1753 6.9176 -1.1995 C 0 0 0 0 0 0 -1.2126 5.9269 -0.2010 C 0 0 0 0 0 0 -0.0793 5.7403 0.6201 C 0 0 0 0 0 0 1.0848 6.5062 0.4174 C 0 0 0 0 0 0 -2.3826 5.1864 -0.0224 N 0 0 0 0 0 0 -2.4087 3.9103 -0.1021 C 0 0 0 0 0 0 -1.3557 2.9501 -0.5429 C 0 0 0 0 0 0 -0.4356 3.2718 -1.5710 C 0 0 0 0 0 0 0.5460 2.3495 -1.9861 C 0 0 0 0 0 0 0.6186 1.0781 -1.3880 C 0 0 0 0 0 0 -0.3003 0.7363 -0.3794 C 0 0 0 0 0 0 -1.2777 1.6580 0.0337 C 0 0 0 0 0 0 -2.1184 1.2213 1.0130 O 0 0 0 0 0 0 -0.2727 -0.4908 0.2233 O 0 0 0 0 0 0 1.6754 10.0188 0.3503 H 0 0 0 0 0 0 2.9206 10.4699 -0.8074 H 0 0 0 0 0 0 1.2814 10.1746 -1.3542 H 0 0 0 0 0 0 3.8733 6.9631 -0.0085 H 0 0 0 0 0 0 4.4330 8.6210 -0.1081 H 0 0 0 0 0 0 3.2892 8.1711 1.1402 H 0 0 0 0 0 0 2.1429 8.4171 -3.0387 H 0 0 0 0 0 0 3.7892 8.6960 -2.5059 H 0 0 0 0 0 0 3.1193 7.0697 -2.4746 H 0 0 0 0 0 0 -0.0144 8.4301 -2.1806 H 0 0 0 0 0 0 -2.0433 7.0890 -1.8192 H 0 0 0 0 0 0 -0.0978 5.0037 1.4102 H 0 0 0 0 0 0 1.9237 6.3183 1.0682 H 0 0 0 0 0 0 -3.3429 3.4227 0.1888 H 0 0 0 0 0 0 -0.4796 4.2365 -2.0553 H 0 0 0 0 0 0 1.2414 2.6214 -2.7673 H 0 0 0 0 0 0 1.3742 0.3786 -1.7137 H 0 0 0 0 0 0 -1.8270 0.3368 1.2095 H 0 0 0 0 0 0 0.4142 -1.0512 -0.1057 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC04465458 > 2.55669 > 0.000142427 > 1 > ZINC04465458-2520 $$$$ ZINC04465462 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0282 1.6235 3.8248 C 0 0 0 0 0 0 5.1648 2.0972 2.6462 C 0 0 0 0 0 0 6.0042 2.8133 1.5777 C 0 0 0 0 0 0 4.3618 0.9508 2.0473 C 0 0 0 0 0 0 2.9517 0.9787 2.0849 C 0 0 0 0 0 0 2.2039 -0.0780 1.5308 C 0 0 0 0 0 0 2.8526 -1.1694 0.9197 C 0 0 0 0 0 0 4.2654 -1.2098 0.9040 C 0 0 0 0 0 0 5.0138 -0.1532 1.4569 C 0 0 0 0 0 0 2.0804 -2.2017 0.3836 N 0 0 0 0 0 0 2.1605 -2.5559 -0.8422 C 0 0 0 0 0 0 2.8896 -1.9267 -1.9817 C 0 0 0 0 0 0 3.0085 -0.5195 -2.0958 C 0 0 0 0 0 0 3.6751 0.0700 -3.1882 C 0 0 0 0 0 0 4.2397 -0.7414 -4.1884 C 0 0 0 0 0 0 4.1275 -2.1384 -4.0917 C 0 0 0 0 0 0 3.4394 -2.7284 -3.0150 C 0 0 0 0 0 0 3.3150 -4.0893 -3.0376 O 0 0 0 0 0 0 4.7061 -2.9444 -5.0282 O 0 0 0 0 0 0 6.7749 0.8937 3.5114 H 0 0 0 0 0 0 6.5554 2.4583 4.2869 H 0 0 0 0 0 0 5.4124 1.1568 4.5944 H 0 0 0 0 0 0 4.4566 2.8275 3.0407 H 0 0 0 0 0 0 6.7490 2.1499 1.1377 H 0 0 0 0 0 0 5.3716 3.1831 0.7701 H 0 0 0 0 0 0 6.5318 3.6685 2.0004 H 0 0 0 0 0 0 2.4330 1.8084 2.5420 H 0 0 0 0 0 0 1.1247 -0.0479 1.5705 H 0 0 0 0 0 0 4.7807 -2.0511 0.4642 H 0 0 0 0 0 0 6.0923 -0.1976 1.4289 H 0 0 0 0 0 0 1.6117 -3.4580 -1.1250 H 0 0 0 0 0 0 2.5755 0.1241 -1.3439 H 0 0 0 0 0 0 3.7559 1.1454 -3.2545 H 0 0 0 0 0 0 4.7630 -0.2939 -5.0210 H 0 0 0 0 0 0 3.3440 -4.3919 -3.9348 H 0 0 0 0 0 0 5.1970 -3.6426 -4.6187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC04465462 > 6.81995 > 5.6768e-05 > 1 > ZINC04465462-2521 $$$$ ZINC04465735 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.8803 -5.5872 2.3417 C 0 0 0 0 0 0 4.0845 -5.4001 3.2418 C 0 0 0 0 0 0 4.3139 -6.2855 4.3117 C 0 0 0 0 0 0 5.4368 -6.1124 5.1418 C 0 0 0 0 0 0 6.3374 -5.0481 4.9207 C 0 0 0 0 0 0 6.1036 -4.1431 3.8528 C 0 0 0 0 0 0 4.9816 -4.3384 3.0139 C 0 0 0 0 0 0 7.0139 -3.0069 3.5915 C 0 0 0 0 0 0 6.6577 -1.7701 3.5106 N 0 0 0 0 0 0 5.3711 -1.4342 3.7875 N 0 0 0 0 0 0 4.8485 -0.2075 3.6522 C 0 0 0 0 0 0 5.4967 0.7852 3.3242 O 0 0 0 0 0 0 3.3932 -0.0988 4.0076 C 0 0 0 0 0 0 2.4914 -1.1714 3.7481 C 0 0 0 0 0 0 1.1195 -1.0613 4.0729 C 0 0 0 0 0 0 0.6774 0.1397 4.6478 C 0 0 0 0 0 0 1.5407 1.1877 4.8884 C 0 0 0 0 0 0 2.9063 1.1049 4.5754 C 0 0 0 0 0 0 0.8569 2.2224 5.4385 O 0 0 0 0 0 0 -0.4769 1.7934 5.5347 C 0 0 0 0 0 0 -0.5758 0.4826 5.0389 O 0 0 0 0 0 0 7.5316 -4.8928 5.8509 C 0 0 0 0 0 0 2.0264 -5.0337 2.7334 H 0 0 0 0 0 0 3.0875 -5.2306 1.3321 H 0 0 0 0 0 0 2.6045 -6.6401 2.2739 H 0 0 0 0 0 0 3.6337 -7.1047 4.4985 H 0 0 0 0 0 0 5.6001 -6.8049 5.9552 H 0 0 0 0 0 0 4.8124 -3.6666 2.1833 H 0 0 0 0 0 0 8.0716 -3.2397 3.4650 H 0 0 0 0 0 0 4.7827 -2.1857 4.1137 H 0 0 0 0 0 0 2.8396 -2.0841 3.2870 H 0 0 0 0 0 0 0.4282 -1.8684 3.8810 H 0 0 0 0 0 0 3.5672 1.9391 4.7642 H 0 0 0 0 0 0 -1.1159 2.4555 4.9491 H 0 0 0 0 0 0 -0.7938 1.8159 6.5780 H 0 0 0 0 0 0 7.5265 -3.9096 6.3230 H 0 0 0 0 0 0 7.5201 -5.6406 6.6443 H 0 0 0 0 0 0 8.4649 -5.0078 5.2989 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 22 1 0 0 0 6 7 1 0 0 0 6 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 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04465735 > 35.1674 > 6.30311e-05 > 1 > ZINC04465735-2522 $$$$ ZINC04465874 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7695 3.2411 -2.2040 C 0 0 0 0 0 0 6.9707 3.8725 -2.5865 C 0 0 0 0 0 0 7.7723 3.3325 -3.6182 C 0 0 0 0 0 0 7.3452 2.1471 -4.2583 C 0 0 0 0 0 0 6.1440 1.5171 -3.8746 C 0 0 0 0 0 0 5.3378 2.0538 -2.8422 C 0 0 0 0 0 0 4.0723 1.3852 -2.4420 C 0 0 0 0 0 0 3.3630 1.9499 -1.4644 N 0 0 0 0 0 0 2.2239 1.3294 -1.1173 C 0 0 0 0 0 0 1.7816 0.1362 -1.7287 C 0 0 0 0 0 0 2.6101 -0.3632 -2.7616 C 0 0 0 0 0 0 3.7409 0.2733 -3.0922 N 0 0 0 0 0 0 0.4692 -0.5304 -1.3030 C 0 0 0 0 0 0 -0.1338 0.0320 -0.0063 C 0 0 0 0 0 0 -0.0271 1.5581 0.0494 C 0 0 0 0 0 0 1.4406 2.0004 -0.0036 C 0 0 0 0 0 0 9.0308 3.9946 -4.0185 N 0 3 0 0 0 0 9.6952 3.4904 -4.9192 O 0 0 0 0 0 0 9.3591 5.0225 -3.4323 O 0 5 0 0 0 0 5.1711 3.6695 -1.4133 H 0 0 0 0 0 0 7.2743 4.7774 -2.0812 H 0 0 0 0 0 0 7.9366 1.7110 -5.0499 H 0 0 0 0 0 0 5.8316 0.6101 -4.3752 H 0 0 0 0 0 0 0.6186 -1.6039 -1.1825 H 0 0 0 0 0 0 -0.2386 -0.4036 -2.1230 H 0 0 0 0 0 0 0.4029 -0.3898 0.8445 H 0 0 0 0 0 0 -1.1700 -0.2928 0.0917 H 0 0 0 0 0 0 -0.5571 1.9785 -0.8060 H 0 0 0 0 0 0 -0.5066 1.9490 0.9459 H 0 0 0 0 0 0 1.5005 3.0823 -0.1212 H 0 0 0 0 0 0 1.9365 1.7553 0.9352 H 0 0 0 0 0 0 2.2414 -1.7922 -3.6816 S 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC04465874 > -60.5836 > 0.000107733 > 1 > ZINC04465874-2523 $$$$ ZINC04465906 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.5760 3.7816 -1.3956 C 0 0 0 0 0 0 -3.7435 3.3196 -0.7610 C 0 0 0 0 0 0 -3.6924 2.1750 0.0566 C 0 0 0 0 0 0 -2.4773 1.4895 0.2511 C 0 0 0 0 0 0 -1.2951 1.9522 -0.3817 C 0 0 0 0 0 0 -1.3598 3.0971 -1.2100 C 0 0 0 0 0 0 -0.0121 1.2391 -0.2130 C 0 0 0 0 0 0 1.0974 1.7676 0.1762 N 0 0 0 0 0 0 1.1191 3.0700 0.5603 N 0 0 0 0 0 0 2.2208 3.7420 0.9271 C 0 0 0 0 0 0 3.3366 3.2272 0.9870 O 0 0 0 0 0 0 2.0399 5.1607 1.3048 C 0 0 0 0 0 0 2.9145 6.0247 1.9120 C 0 0 0 0 0 0 2.3770 7.3331 2.1052 C 0 0 0 0 0 0 1.0961 7.4491 1.6285 C 0 0 0 0 0 0 0.5206 5.9548 0.9413 S 0 0 0 0 0 0 0.2665 8.6897 1.6741 C 0 0 0 0 0 0 0.8532 9.7292 2.6475 C 0 0 0 0 0 0 2.3873 9.8305 2.5182 C 0 0 0 0 0 0 3.0901 8.4784 2.7676 C 0 0 0 0 0 0 -2.4814 0.3956 1.0719 O 0 0 0 0 0 0 -2.6150 4.6551 -2.0312 H 0 0 0 0 0 0 -4.6806 3.8387 -0.9032 H 0 0 0 0 0 0 -4.5908 1.8218 0.5423 H 0 0 0 0 0 0 -0.4722 3.4487 -1.7181 H 0 0 0 0 0 0 -0.0134 0.1706 -0.4313 H 0 0 0 0 0 0 0.2318 3.5502 0.5543 H 0 0 0 0 0 0 3.9127 5.7500 2.2215 H 0 0 0 0 0 0 -0.7597 8.4500 1.9548 H 0 0 0 0 0 0 0.2210 9.1173 0.6719 H 0 0 0 0 0 0 0.6129 9.4332 3.6696 H 0 0 0 0 0 0 0.3834 10.7006 2.4903 H 0 0 0 0 0 0 2.7837 10.5893 3.1937 H 0 0 0 0 0 0 2.6232 10.1678 1.5080 H 0 0 0 0 0 0 3.1343 8.2950 3.8417 H 0 0 0 0 0 0 4.1252 8.5337 2.4286 H 0 0 0 0 0 0 -1.6211 0.0668 1.2873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04465906 > 29.8574 > 0.000166794 > 1 > ZINC04465906-2524 $$$$ ZINC04465936 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.4733 6.2944 -0.6989 C 0 0 0 0 0 0 0.1717 5.5173 0.5995 C 0 0 0 0 0 0 -1.3315 5.6252 0.9056 C 0 0 0 0 0 0 0.9662 6.0749 1.7990 C 0 0 0 0 0 0 0.3881 4.1115 0.4334 O 0 0 0 0 0 0 1.5918 3.5440 0.1439 C 0 0 0 0 0 0 2.6470 4.1525 -0.0080 O 0 0 0 0 0 0 1.4733 2.1651 0.0459 N 0 0 0 0 0 0 0.3010 1.4807 0.1738 N 0 0 0 0 0 0 0.2980 0.1948 0.0816 C 0 0 0 0 0 0 1.4962 -0.6698 -0.0410 C 0 0 0 0 0 0 1.6601 -1.5398 -1.1591 C 0 0 0 0 0 0 0.7197 -1.5978 -2.2217 C 0 0 0 0 0 0 0.9135 -2.4656 -3.3134 C 0 0 0 0 0 0 2.0501 -3.2906 -3.3663 C 0 0 0 0 0 0 2.9950 -3.2455 -2.3262 C 0 0 0 0 0 0 2.8067 -2.3780 -1.2302 C 0 0 0 0 0 0 3.7718 -2.3533 -0.2061 C 0 0 0 0 0 0 3.6071 -1.5009 0.8967 C 0 0 0 0 0 0 2.4801 -0.6665 0.9863 C 0 0 0 0 0 0 2.3732 0.1324 2.0919 O 0 0 0 0 0 0 -0.0704 5.8746 -1.5455 H 0 0 0 0 0 0 0.1858 7.3418 -0.6069 H 0 0 0 0 0 0 1.5341 6.2766 -0.9488 H 0 0 0 0 0 0 -1.5921 5.0699 1.8073 H 0 0 0 0 0 0 -1.6357 6.6613 1.0561 H 0 0 0 0 0 0 -1.9308 5.2202 0.0894 H 0 0 0 0 0 0 2.0418 6.0500 1.6239 H 0 0 0 0 0 0 0.7006 7.1130 1.9989 H 0 0 0 0 0 0 0.7678 5.5019 2.7050 H 0 0 0 0 0 0 2.3160 1.6478 -0.1626 H 0 0 0 0 0 0 -0.6685 -0.3099 0.0910 H 0 0 0 0 0 0 -0.1646 -0.9781 -2.2293 H 0 0 0 0 0 0 0.1882 -2.4959 -4.1140 H 0 0 0 0 0 0 2.1989 -3.9558 -4.2048 H 0 0 0 0 0 0 3.8674 -3.8813 -2.3760 H 0 0 0 0 0 0 4.6437 -2.9893 -0.2584 H 0 0 0 0 0 0 4.3490 -1.4893 1.6824 H 0 0 0 0 0 0 1.6318 0.7248 2.0627 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 39 1 0 0 0 M END > ZINC04465936 > 21.6721 > 5.37561e-05 > 1 > ZINC04465936-2525 $$$$ ZINC04465937 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3844 3.4868 0.0398 C 0 0 0 0 0 0 -1.2650 1.9761 0.0371 C 0 0 0 0 0 0 -2.4164 1.1533 0.0598 C 0 0 0 0 0 0 -2.2997 -0.2582 0.0572 C 0 0 0 0 0 0 -1.0286 -0.8737 0.0319 C 0 0 0 0 0 0 0.1022 -0.0394 0.0096 C 0 0 0 0 0 0 -0.0015 1.3542 0.0119 C 0 0 0 0 0 0 1.2465 1.9787 -0.0127 N 0 0 0 0 0 0 2.0586 1.0073 -0.0290 C 0 0 0 0 0 0 1.5094 -0.3634 -0.0183 C 0 0 0 0 0 0 2.0725 -1.5274 -0.0297 N 0 0 0 0 0 0 3.4286 -1.6443 -0.0566 N 0 0 0 0 0 0 4.1167 -2.8481 -0.0705 C 0 0 0 0 0 0 5.3414 -2.9380 -0.0948 O 0 0 0 0 0 0 3.2489 -3.8984 -0.0535 O 0 0 0 0 0 0 3.6396 -5.2758 -0.0615 C 0 0 0 0 0 0 4.4480 -5.6427 1.2004 C 0 0 0 0 0 0 2.3038 -6.0373 -0.0352 C 0 0 0 0 0 0 4.3973 -5.6422 -1.3547 C 0 0 0 0 0 0 3.4245 1.1520 -0.0560 O 0 0 0 0 0 0 -0.9159 3.9016 -0.8529 H 0 0 0 0 0 0 -2.4262 3.8068 0.0605 H 0 0 0 0 0 0 -0.8809 3.9013 0.9134 H 0 0 0 0 0 0 -3.3997 1.6013 0.0794 H 0 0 0 0 0 0 -3.1904 -0.8699 0.0747 H 0 0 0 0 0 0 -0.9230 -1.9491 0.0296 H 0 0 0 0 0 0 3.9730 -0.7903 -0.0673 H 0 0 0 0 0 0 3.9167 -5.3533 2.1074 H 0 0 0 0 0 0 4.6320 -6.7159 1.2522 H 0 0 0 0 0 0 5.4209 -5.1517 1.2193 H 0 0 0 0 0 0 1.6903 -5.7885 -0.9019 H 0 0 0 0 0 0 2.4584 -7.1166 -0.0384 H 0 0 0 0 0 0 1.7251 -5.7888 0.8552 H 0 0 0 0 0 0 5.3687 -5.1511 -1.4120 H 0 0 0 0 0 0 4.5792 -6.7153 -1.4141 H 0 0 0 0 0 0 3.8305 -5.3524 -2.2397 H 0 0 0 0 0 0 3.5433 2.0897 -0.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC04465937 > 24.0134 > 9.28286e-05 > 1 > ZINC04465937-2526 $$$$ ZINC04465946 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2000 3.6274 0.3306 C 0 0 0 0 0 0 -1.2157 2.1274 0.1160 C 0 0 0 0 0 0 -2.4341 1.4284 -0.0582 C 0 0 0 0 0 0 -2.4440 0.0263 -0.2585 C 0 0 0 0 0 0 -1.2351 -0.7036 -0.2884 C 0 0 0 0 0 0 -0.0363 0.0087 -0.1136 C 0 0 0 0 0 0 -0.0148 1.3919 0.0848 C 0 0 0 0 0 0 1.2821 1.8863 0.2345 N 0 0 0 0 0 0 2.0023 0.8505 0.1307 C 0 0 0 0 0 0 1.3340 -0.4471 -0.0944 C 0 0 0 0 0 0 1.7918 -1.6484 -0.2370 N 0 0 0 0 0 0 3.1271 -1.8938 -0.1863 N 0 0 0 0 0 0 3.6922 -3.0996 -0.3283 C 0 0 0 0 0 0 3.0362 -4.1293 -0.4858 O 0 0 0 0 0 0 5.1693 -3.1122 -0.2291 C 0 0 0 0 0 0 6.1221 -2.0790 -0.4710 C 0 0 0 0 0 0 7.3544 -2.6240 -0.2488 C 0 0 0 0 0 0 7.2318 -3.9295 0.1087 O 0 0 0 0 0 0 5.9006 -4.2227 0.1111 C 0 0 0 0 0 0 5.5556 -5.6304 0.4722 C 0 0 0 0 0 0 8.7454 -2.0967 -0.3229 C 0 0 0 0 0 0 3.3744 0.8615 0.2156 O 0 0 0 0 0 0 -0.6264 4.1133 -0.4589 H 0 0 0 0 0 0 -2.2075 4.0433 0.3281 H 0 0 0 0 0 0 -0.7335 3.8646 1.2870 H 0 0 0 0 0 0 -3.3720 1.9649 -0.0391 H 0 0 0 0 0 0 -3.3841 -0.4903 -0.3896 H 0 0 0 0 0 0 -1.2260 -1.7736 -0.4401 H 0 0 0 0 0 0 3.7145 -1.0853 -0.0272 H 0 0 0 0 0 0 5.9295 -1.0614 -0.7766 H 0 0 0 0 0 0 5.1082 -6.1455 -0.3779 H 0 0 0 0 0 0 6.4402 -6.1886 0.7791 H 0 0 0 0 0 0 4.8386 -5.6541 1.2928 H 0 0 0 0 0 0 9.2381 -2.1734 0.6463 H 0 0 0 0 0 0 9.3327 -2.6625 -1.0462 H 0 0 0 0 0 0 8.7520 -1.0499 -0.6256 H 0 0 0 0 0 0 3.5696 1.7733 0.3729 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 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 22 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 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 30 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04465946 > 30.2104 > 0.000109363 > 1 > ZINC04465946-2527 $$$$ ZINC04465985 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2805 4.3095 -6.1212 C 0 0 0 0 0 0 -2.6063 5.7576 -6.2509 C 0 0 0 0 0 0 -3.0280 6.5463 -7.2836 C 0 0 0 0 0 0 -3.1585 7.8609 -6.7538 C 0 0 0 0 0 0 -2.8083 7.7893 -5.4335 C 0 0 0 0 0 0 -2.4691 6.5015 -5.1207 O 0 0 0 0 0 0 -2.7620 8.8349 -4.4241 C 0 0 0 0 0 0 -2.4277 8.7321 -3.1818 N 0 0 0 0 0 0 -2.0633 7.5268 -2.6806 N 0 0 0 0 0 0 -1.6867 7.2970 -1.4145 C 0 0 0 0 0 0 -1.6521 8.1729 -0.5507 O 0 0 0 0 0 0 -1.3330 5.9026 -1.0672 C 0 0 0 0 0 0 -1.0793 5.3423 0.1584 C 0 0 0 0 0 0 -0.7587 3.9527 0.0919 C 0 0 0 0 0 0 -0.7728 3.4724 -1.1928 C 0 0 0 0 0 0 -1.1635 4.7175 -2.3474 S 0 0 0 0 0 0 -0.4866 2.0622 -1.5910 C 0 0 0 0 0 0 0.1960 1.2791 -0.4539 C 0 0 0 0 0 0 -0.4513 1.5784 0.9143 C 0 0 0 0 0 0 -0.4146 3.0813 1.2671 C 0 0 0 0 0 0 -1.2355 4.1723 -5.8426 H 0 0 0 0 0 0 -2.8983 3.8416 -5.3545 H 0 0 0 0 0 0 -2.4520 3.7841 -7.0608 H 0 0 0 0 0 0 -3.2192 6.2191 -8.2956 H 0 0 0 0 0 0 -3.4713 8.7532 -7.2765 H 0 0 0 0 0 0 -3.0494 9.8235 -4.7825 H 0 0 0 0 0 0 -2.0826 6.7626 -3.3438 H 0 0 0 0 0 0 -1.1119 5.8925 1.0878 H 0 0 0 0 0 0 0.1341 2.0397 -2.4874 H 0 0 0 0 0 0 -1.4264 1.5751 -1.8532 H 0 0 0 0 0 0 0.1785 0.2101 -0.6683 H 0 0 0 0 0 0 1.2474 1.5663 -0.4071 H 0 0 0 0 0 0 -1.4914 1.2515 0.8789 H 0 0 0 0 0 0 0.0250 0.9964 1.7038 H 0 0 0 0 0 0 0.5854 3.3385 1.6181 H 0 0 0 0 0 0 -1.0872 3.2800 2.1023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04465985 > 17.1045 > 7.00877e-05 > 1 > ZINC04465985-2528 $$$$ ZINC04466091 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.3477 3.0844 4.8341 C 0 0 0 0 0 0 3.9641 2.4794 4.7199 C 0 0 0 0 0 0 3.3395 2.3043 3.5379 C 0 0 0 0 0 0 1.9757 1.7079 3.4867 C 0 0 0 0 0 0 1.3264 1.5172 2.3978 N 0 0 0 0 0 0 1.8814 1.8169 1.1491 C 0 0 0 0 0 0 2.7998 0.9411 0.5304 C 0 0 0 0 0 0 3.3493 1.2640 -0.7265 C 0 0 0 0 0 0 2.9765 2.4588 -1.3742 C 0 0 0 0 0 0 2.0475 3.3275 -0.7688 C 0 0 0 0 0 0 1.4992 3.0005 0.4847 C 0 0 0 0 0 0 0.5887 3.8176 1.0791 O 0 0 0 0 0 0 1.3819 1.3437 4.8060 C 0 0 0 0 0 0 0.0928 0.7737 4.9135 C 0 0 0 0 0 0 -0.4571 0.4349 6.1651 C 0 0 0 0 0 0 0.3039 0.6721 7.3355 C 0 0 0 0 0 0 1.5897 1.2373 7.2459 C 0 0 0 0 0 0 2.1316 1.5735 5.9904 C 0 0 0 0 0 0 3.3670 2.1154 5.9194 N 0 0 0 0 0 0 3.8690 2.2677 6.7827 H 0 0 0 0 0 0 -1.7203 -0.1138 6.1606 O 0 0 0 0 0 0 -2.3055 -0.4662 7.4056 C 0 0 0 0 0 0 5.3540 4.0909 4.4136 H 0 0 0 0 0 0 5.6849 3.1491 5.8690 H 0 0 0 0 0 0 6.0691 2.4821 4.2807 H 0 0 0 0 0 0 3.8068 2.5981 2.6097 H 0 0 0 0 0 0 3.0858 0.0220 1.0207 H 0 0 0 0 0 0 4.0548 0.5930 -1.1946 H 0 0 0 0 0 0 3.3957 2.7065 -2.3385 H 0 0 0 0 0 0 1.7501 4.2393 -1.2654 H 0 0 0 0 0 0 0.2801 3.3662 1.8536 H 0 0 0 0 0 0 -0.4905 0.5886 4.0230 H 0 0 0 0 0 0 -0.0759 0.4288 8.3157 H 0 0 0 0 0 0 2.1538 1.4097 8.1504 H 0 0 0 0 0 0 -1.7162 -1.2244 7.9229 H 0 0 0 0 0 0 -2.4233 0.4048 8.0517 H 0 0 0 0 0 0 -3.2975 -0.8829 7.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04466091 > 5.38528 > 9.52842e-05 > 1 > ZINC04466091-2529 $$$$ ZINC04466101 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1836 3.6325 0.3235 C 0 0 0 0 0 0 -1.2063 2.1299 0.1282 C 0 0 0 0 0 0 -2.4293 1.4312 -0.0113 C 0 0 0 0 0 0 -2.4459 0.0267 -0.1936 C 0 0 0 0 0 0 -1.2392 -0.7059 -0.2400 C 0 0 0 0 0 0 -0.0356 0.0062 -0.0997 C 0 0 0 0 0 0 -0.0076 1.3918 0.0807 C 0 0 0 0 0 0 1.2930 1.8855 0.1967 N 0 0 0 0 0 0 2.0091 0.8470 0.0907 C 0 0 0 0 0 0 1.3339 -0.4520 -0.1038 C 0 0 0 0 0 0 1.7867 -1.6558 -0.2409 N 0 0 0 0 0 0 3.1224 -1.9033 -0.2155 N 0 0 0 0 0 0 3.6816 -3.1123 -0.3545 C 0 0 0 0 0 0 3.0200 -4.1421 -0.4853 O 0 0 0 0 0 0 5.1610 -3.1283 -0.2864 C 0 0 0 0 0 0 6.1119 -2.1013 -0.5626 C 0 0 0 0 0 0 7.3442 -2.6522 -0.3583 C 0 0 0 0 0 0 7.2289 -3.9523 0.0182 O 0 0 0 0 0 0 5.8958 -4.2378 0.0527 C 0 0 0 0 0 0 5.5518 -5.6391 0.4395 C 0 0 0 0 0 0 3.3827 0.8564 0.1463 O 0 0 0 0 0 0 -0.6260 4.1073 -0.4841 H 0 0 0 0 0 0 -2.1902 4.0503 0.3371 H 0 0 0 0 0 0 -0.6965 3.8807 1.2668 H 0 0 0 0 0 0 -3.3657 1.9697 0.0209 H 0 0 0 0 0 0 -3.3894 -0.4896 -0.2982 H 0 0 0 0 0 0 -1.2351 -1.7778 -0.3784 H 0 0 0 0 0 0 3.7140 -1.0939 -0.0790 H 0 0 0 0 0 0 5.9195 -1.0866 -0.8779 H 0 0 0 0 0 0 8.3574 -2.2845 -0.4372 H 0 0 0 0 0 0 5.0849 -6.1633 -0.3946 H 0 0 0 0 0 0 6.4395 -6.1977 0.7360 H 0 0 0 0 0 0 4.8512 -5.6486 1.2744 H 0 0 0 0 0 0 3.5826 1.7699 0.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04466101 > 34.9363 > 7.30992e-05 > 1 > ZINC04466101-2530 $$$$ ZINC04466104 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1273 -4.1137 0.0322 C 0 0 0 0 0 0 -2.0692 -2.9300 -0.0545 C 0 0 0 0 0 0 -3.4688 -3.1464 -0.0825 C 0 0 0 0 0 0 -4.3695 -2.0591 -0.1539 C 0 0 0 0 0 0 -3.8417 -0.7547 -0.1981 C 0 0 0 0 0 0 -2.4582 -0.5415 -0.1736 C 0 0 0 0 0 0 -1.5488 -1.6164 -0.0974 C 0 0 0 0 0 0 -2.2692 0.9017 -0.2307 C 0 0 0 0 0 0 -1.2400 1.6804 -0.2434 N 0 0 0 0 0 0 0.0025 1.1371 -0.2207 N 0 0 0 0 0 0 1.1442 1.8367 -0.1824 C 0 0 0 0 0 0 1.1776 3.0640 -0.1046 O 0 0 0 0 0 0 2.3747 1.0134 -0.1795 C 0 0 0 0 0 0 2.6294 -0.2762 -0.7341 C 0 0 0 0 0 0 3.9361 -0.5614 -0.4596 C 0 0 0 0 0 0 4.5156 0.4627 0.2191 O 0 0 0 0 0 0 3.5607 1.4232 0.3778 C 0 0 0 0 0 0 4.0043 2.6549 1.0973 C 0 0 0 0 0 0 -3.6686 1.3257 -0.2782 C 0 0 0 0 0 0 -4.5682 0.4356 -0.2630 N 0 0 0 0 0 0 -3.9069 2.6750 -0.3396 O 0 0 0 0 0 0 -5.8674 -2.2884 -0.1799 C 0 0 0 0 0 0 -0.9532 -4.3806 1.0750 H 0 0 0 0 0 0 -1.5464 -4.9818 -0.4778 H 0 0 0 0 0 0 -0.1660 -3.8867 -0.4296 H 0 0 0 0 0 0 -3.8540 -4.1556 -0.0450 H 0 0 0 0 0 0 -0.4832 -1.4598 -0.0651 H 0 0 0 0 0 0 0.0523 0.1337 -0.2392 H 0 0 0 0 0 0 1.9475 -0.9130 -1.2773 H 0 0 0 0 0 0 4.5863 -1.3987 -0.6703 H 0 0 0 0 0 0 3.3430 2.8723 1.9360 H 0 0 0 0 0 0 5.0172 2.5448 1.4844 H 0 0 0 0 0 0 3.9893 3.5157 0.4285 H 0 0 0 0 0 0 -4.8474 2.7362 -0.3593 H 0 0 0 0 0 0 -6.3362 -1.8005 0.6750 H 0 0 0 0 0 0 -6.2956 -1.8670 -1.0897 H 0 0 0 0 0 0 -6.1122 -3.3499 -0.1457 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 20 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 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 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 30 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 20 2 0 0 0 19 21 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 > ZINC04466104 > 35.236 > 9.96758e-05 > 1 > ZINC04466104-2531 $$$$ ZINC04466167 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1538 -8.0527 -0.0394 C 0 0 0 0 0 0 -0.5457 -6.7094 -0.0241 C 0 0 0 0 0 0 -1.9634 -6.6516 -0.0159 C 0 0 0 0 0 0 -2.6407 -5.4108 -0.0044 C 0 0 0 0 0 0 -1.8635 -4.2397 -0.0027 C 0 0 0 0 0 0 -0.4730 -4.2945 -0.0126 C 0 0 0 0 0 0 0.2178 -5.5179 -0.0242 C 0 0 0 0 0 0 0.0427 -2.9184 -0.0093 C 0 0 0 0 0 0 1.2195 -2.5439 -0.0158 O 0 0 0 0 0 0 -1.2252 -2.0564 0.0039 C 0 0 0 0 0 0 -1.3072 -0.7620 0.0109 N 0 0 0 0 0 0 -0.2122 -0.0063 0.0070 N 0 0 0 0 0 0 -0.2056 1.3413 0.0133 C 0 0 0 0 0 0 -1.3979 2.0980 0.0252 C 0 0 0 0 0 0 -1.3519 3.5058 0.0315 C 0 0 0 0 0 0 -0.1073 4.1823 0.0261 C 0 0 0 0 0 0 1.0774 3.4209 0.0143 C 0 0 0 0 0 0 1.0320 2.0136 0.0080 C 0 0 0 0 0 0 0.0320 5.5527 0.0316 O 0 0 0 0 0 0 -1.1464 6.3448 0.0432 C 0 0 0 0 0 0 -2.2649 -2.9647 0.0067 N 0 0 0 0 0 0 0.2481 -8.4163 -1.0629 H 0 0 0 0 0 0 1.1528 -7.9790 0.3916 H 0 0 0 0 0 0 -0.4066 -8.7890 0.5374 H 0 0 0 0 0 0 -2.5389 -7.5662 -0.0190 H 0 0 0 0 0 0 -3.7204 -5.3746 0.0022 H 0 0 0 0 0 0 1.2987 -5.5339 -0.0334 H 0 0 0 0 0 0 0.7021 -0.4537 -0.0016 H 0 0 0 0 0 0 -2.3569 1.6023 0.0294 H 0 0 0 0 0 0 -2.2883 4.0408 0.0405 H 0 0 0 0 0 0 2.0326 3.9244 0.0101 H 0 0 0 0 0 0 1.9575 1.4575 -0.0010 H 0 0 0 0 0 0 -0.8709 7.3993 0.0462 H 0 0 0 0 0 0 -1.7556 6.1658 -0.8438 H 0 0 0 0 0 0 -1.7435 6.1577 0.9367 H 0 0 0 0 0 0 -3.2383 -2.7111 0.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04466167 > 44.9318 > 0.000126056 > 1 > ZINC04466167-2532 $$$$ ZINC04467865 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.7827 3.1185 0.0415 C 0 0 0 0 0 0 -2.4988 3.8176 0.0398 N 0 0 0 0 0 0 -1.3350 3.1250 0.0368 C 0 0 0 0 0 0 -1.1723 1.7226 0.0346 C 0 0 0 0 0 0 0.1353 1.1859 0.0316 C 0 0 0 0 0 0 1.2651 2.0377 0.0308 C 0 0 0 0 0 0 1.1006 3.4395 0.0330 C 0 0 0 0 0 0 -0.2086 3.9485 0.0360 C 0 0 0 0 0 0 -0.6450 5.6253 0.0390 S 0 0 0 0 0 0 -2.4272 5.2177 0.0418 C 0 0 0 0 0 0 -3.4534 6.0053 0.0449 N 0 0 0 0 0 0 -3.0788 7.3103 0.0467 N 0 0 0 0 0 0 -3.9956 8.3629 0.0636 C 0 0 0 0 0 0 -5.3372 8.2037 0.0806 C 0 0 0 0 0 0 -6.3497 9.3369 0.1216 C 0 0 0 0 0 0 -5.7138 10.6586 0.5861 C 0 0 0 0 0 0 -4.3626 10.9195 -0.0987 C 0 0 0 0 0 0 -3.4154 9.7270 0.0536 C 0 0 0 0 0 0 -2.2028 9.9343 0.1275 O 0 0 0 0 0 0 -3.8662 2.4865 0.9257 H 0 0 0 0 0 0 -4.6369 3.7963 0.0438 H 0 0 0 0 0 0 -3.8696 2.4882 -0.8436 H 0 0 0 0 0 0 -2.0253 1.0606 0.0352 H 0 0 0 0 0 0 0.2732 0.1139 0.0299 H 0 0 0 0 0 0 2.2592 1.6139 0.0286 H 0 0 0 0 0 0 1.9527 4.1033 0.0326 H 0 0 0 0 0 0 -2.0817 7.5220 0.0513 H 0 0 0 0 0 0 -5.7524 7.2067 0.0586 H 0 0 0 0 0 0 -6.7792 9.4459 -0.8750 H 0 0 0 0 0 0 -7.1662 9.0629 0.7908 H 0 0 0 0 0 0 -6.3966 11.4882 0.4007 H 0 0 0 0 0 0 -5.5618 10.6254 1.6664 H 0 0 0 0 0 0 -4.5078 11.1014 -1.1632 H 0 0 0 0 0 0 -3.8884 11.8078 0.3183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 M END > ZINC04467865 > 23.5772 > 0.000116742 > 1 > ZINC04467865-2533 $$$$ ZINC04467866 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.0299 -0.2112 0.9943 C 0 0 0 0 0 0 2.7703 0.1433 0.4720 C 0 0 0 0 0 0 2.3856 1.5008 0.3437 C 0 0 0 0 0 0 3.2961 2.4967 0.7813 C 0 0 0 0 0 0 4.5636 2.1410 1.2790 C 0 0 0 0 0 0 4.9316 0.7903 1.3965 C 0 0 0 0 0 0 5.4401 3.1284 1.6230 O 0 0 0 0 0 0 2.9935 3.8292 0.7679 O 0 0 0 0 0 0 1.0429 1.8814 -0.1831 C 0 0 0 0 0 0 0.3298 1.3376 -1.0945 N 0 0 0 0 0 0 0.8063 0.3091 -1.9088 C 0 0 0 0 0 0 1.9407 0.4755 -2.7339 C 0 0 0 0 0 0 2.3896 -0.5814 -3.5482 C 0 0 0 0 0 0 1.7083 -1.8190 -3.5659 C 0 0 0 0 0 0 0.5605 -1.9706 -2.7555 C 0 0 0 0 0 0 0.1097 -0.9141 -1.9416 C 0 0 0 0 0 0 2.1471 -2.8347 -4.3483 N 0 0 0 0 0 0 1.9819 -4.2486 -4.0058 C 0 0 0 0 0 0 1.0039 -4.9375 -4.9712 C 0 0 0 0 0 0 1.4712 -4.7693 -6.4250 C 0 0 0 0 0 0 1.6976 -3.2818 -6.7377 C 0 0 0 0 0 0 2.6429 -2.6321 -5.7116 C 0 0 0 0 0 0 4.3044 -1.2527 1.0817 H 0 0 0 0 0 0 2.0907 -0.6433 0.1781 H 0 0 0 0 0 0 5.9034 0.5228 1.7857 H 0 0 0 0 0 0 5.4976 3.7849 0.9435 H 0 0 0 0 0 0 3.4959 4.2707 1.4389 H 0 0 0 0 0 0 0.6207 2.7639 0.3046 H 0 0 0 0 0 0 2.4765 1.4130 -2.7412 H 0 0 0 0 0 0 3.2747 -0.4337 -4.1471 H 0 0 0 0 0 0 -0.0017 -2.8914 -2.7648 H 0 0 0 0 0 0 -0.7759 -1.0461 -1.3378 H 0 0 0 0 0 0 2.9574 -4.7338 -4.0640 H 0 0 0 0 0 0 1.6533 -4.3729 -2.9736 H 0 0 0 0 0 0 0.0082 -4.5084 -4.8513 H 0 0 0 0 0 0 0.9181 -5.9962 -4.7246 H 0 0 0 0 0 0 0.7380 -5.1938 -7.1110 H 0 0 0 0 0 0 2.4003 -5.3198 -6.5766 H 0 0 0 0 0 0 0.7413 -2.7568 -6.7283 H 0 0 0 0 0 0 2.1028 -3.1668 -7.7435 H 0 0 0 0 0 0 2.7417 -1.5730 -5.9492 H 0 0 0 0 0 0 3.6417 -3.0629 -5.7937 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 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04467866 > 12.532 > 6.74685e-05 > 1 > ZINC04467866-2534 $$$$ ZINC04468290 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3365 6.7372 0.0098 C 0 0 0 0 0 0 -1.6819 5.3920 0.0613 C 0 0 0 0 0 0 -2.2626 4.1504 0.0493 C 0 0 0 0 0 0 -1.2237 3.1682 0.1009 C 0 0 0 0 0 0 -1.1762 1.7545 0.1245 C 0 0 0 0 0 0 0.0534 1.0667 0.1707 C 0 0 0 0 0 0 1.2648 1.7834 0.1959 C 0 0 0 0 0 0 1.2460 3.1907 0.1785 C 0 0 0 0 0 0 0.0144 3.8741 0.1345 C 0 0 0 0 0 0 -0.2966 5.2327 0.1176 N 0 0 0 0 0 0 0.6691 6.3177 0.1426 C 0 0 0 0 0 0 -3.7030 3.8706 0.0201 C 0 0 0 0 0 0 -4.3315 3.3679 -1.0644 C 0 0 0 0 0 0 -3.6987 3.0329 -2.4070 C 0 0 0 0 0 0 -3.8750 1.5437 -2.7338 C 0 0 0 0 0 0 -4.2884 3.9190 -3.5122 C 0 0 0 0 0 0 -4.3299 4.1600 1.2217 N 0 0 0 0 0 0 -5.7332 4.1154 1.2810 O 0 0 0 0 0 0 -2.2462 7.2508 0.9667 H 0 0 0 0 0 0 -1.8827 7.3631 -0.7586 H 0 0 0 0 0 0 -3.3980 6.6517 -0.2250 H 0 0 0 0 0 0 -2.1040 1.2034 0.1012 H 0 0 0 0 0 0 0.0666 -0.0144 0.1839 H 0 0 0 0 0 0 2.2065 1.2532 0.2288 H 0 0 0 0 0 0 2.1730 3.7416 0.1974 H 0 0 0 0 0 0 0.8205 6.6949 -0.8689 H 0 0 0 0 0 0 0.3109 7.1273 0.7784 H 0 0 0 0 0 0 1.6234 5.9723 0.5392 H 0 0 0 0 0 0 -5.3940 3.1799 -1.0139 H 0 0 0 0 0 0 -2.6289 3.2365 -2.3644 H 0 0 0 0 0 0 -3.3954 1.2902 -3.6797 H 0 0 0 0 0 0 -3.4265 0.9167 -1.9631 H 0 0 0 0 0 0 -4.9285 1.2733 -2.8117 H 0 0 0 0 0 0 -4.1322 4.9751 -3.2886 H 0 0 0 0 0 0 -3.8179 3.7147 -4.4744 H 0 0 0 0 0 0 -5.3612 3.7586 -3.6242 H 0 0 0 0 0 0 -3.8972 4.7206 1.9469 H 0 0 0 0 0 0 -5.9541 3.2509 1.5990 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 12 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 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 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 1 0 0 0 14 16 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 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC04468290 > 14.6852 > 3.45607e-05 > 1 > ZINC04468290-2535 $$$$ ZINC04469500 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9225 1.8365 -2.8526 C 0 0 0 0 0 0 -4.9738 0.9309 -3.0961 C 0 0 0 0 0 0 -6.0619 0.8577 -2.2062 C 0 0 0 0 0 0 -6.0985 1.6886 -1.0706 C 0 0 0 0 0 0 -5.0483 2.5949 -0.8248 C 0 0 0 0 0 0 -3.9595 2.6747 -1.7184 C 0 0 0 0 0 0 -2.8157 3.6363 -1.4419 C 0 0 0 0 0 0 -1.7643 3.0331 -0.6220 N 0 0 0 0 0 0 -0.7903 2.2568 -1.1062 C 0 0 0 0 0 0 -0.5382 2.0362 -2.2913 O 0 0 0 0 0 0 -0.0097 1.6522 0.0592 C 0 0 0 0 0 0 1.4603 2.1488 0.0541 C 0 0 0 0 0 0 2.2146 1.9399 1.3836 C 0 0 0 0 0 0 2.8718 0.5598 1.5676 C 0 0 0 0 0 0 2.0956 -0.6584 1.0359 C 0 0 0 0 0 0 0.5700 -0.6080 1.2194 C 0 0 0 0 0 0 -0.1433 0.1122 0.0594 C 0 0 0 0 0 0 -0.7739 2.2389 1.1450 N 0 0 0 0 0 0 -1.7826 3.0009 0.7184 C 0 0 0 0 0 0 -2.5865 3.5662 1.4546 O 0 0 0 0 0 0 -7.0703 -0.0143 -2.4399 F 0 0 0 0 0 0 -3.0850 1.8811 -3.5351 H 0 0 0 0 0 0 -4.9478 0.2884 -3.9636 H 0 0 0 0 0 0 -6.9333 1.6259 -0.3886 H 0 0 0 0 0 0 -5.0785 3.2242 0.0539 H 0 0 0 0 0 0 -3.2049 4.5306 -0.9517 H 0 0 0 0 0 0 -2.3952 3.9808 -2.3885 H 0 0 0 0 0 0 2.0119 1.6865 -0.7665 H 0 0 0 0 0 0 1.4690 3.2181 -0.1666 H 0 0 0 0 0 0 1.5621 2.1463 2.2313 H 0 0 0 0 0 0 3.0033 2.6901 1.4562 H 0 0 0 0 0 0 3.0708 0.4192 2.6311 H 0 0 0 0 0 0 3.8535 0.5664 1.0915 H 0 0 0 0 0 0 2.4832 -1.5457 1.5388 H 0 0 0 0 0 0 2.3305 -0.8086 -0.0189 H 0 0 0 0 0 0 0.3015 -0.1808 2.1860 H 0 0 0 0 0 0 0.2034 -1.6352 1.2401 H 0 0 0 0 0 0 -1.2019 -0.1539 0.0877 H 0 0 0 0 0 0 0.2193 -0.2867 -0.8901 H 0 0 0 0 0 0 -0.5970 2.0524 2.1183 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 8 1 0 0 0 7 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 17 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 M END > ZINC04469500 > 12.4476 > 0.00011471 > 1 > ZINC04469500-2536 $$$$ ZINC04469517 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1316 1.8573 2.3859 C 0 0 0 0 0 0 -4.2836 1.9336 1.1330 C 0 0 0 0 0 0 -4.1623 0.8110 0.2914 C 0 0 0 0 0 0 -3.3705 0.8883 -0.8689 C 0 0 0 0 0 0 -2.6980 2.0838 -1.1899 C 0 0 0 0 0 0 -2.8060 3.2217 -0.3563 C 0 0 0 0 0 0 -3.6077 3.1281 0.8084 C 0 0 0 0 0 0 -2.1520 4.3719 -0.6633 N 0 0 0 0 0 0 -1.2515 4.5712 -1.7916 C 0 0 0 0 0 0 -0.7679 6.0045 -1.6345 C 0 0 0 0 0 0 -1.5021 6.4164 -0.4125 C 0 0 0 0 0 0 -2.2499 5.4850 0.0582 N 0 0 0 0 0 0 -1.3918 7.7393 0.1523 N 0 0 0 0 0 0 -1.9466 8.1513 1.2322 C 0 0 0 0 0 0 -2.6204 7.4182 2.3429 C 0 0 0 0 0 0 -1.9936 6.2987 2.9390 C 0 0 0 0 0 0 -2.6061 5.5992 3.9958 C 0 0 0 0 0 0 -3.8519 6.0265 4.4874 C 0 0 0 0 0 0 -4.4763 7.1557 3.9264 C 0 0 0 0 0 0 -3.8653 7.8568 2.8653 C 0 0 0 0 0 0 -4.5015 8.9571 2.3594 O 0 0 0 0 0 0 -4.5512 1.4368 3.2073 H 0 0 0 0 0 0 -5.4795 2.8472 2.6832 H 0 0 0 0 0 0 -6.0071 1.2279 2.2237 H 0 0 0 0 0 0 -4.6739 -0.1102 0.5315 H 0 0 0 0 0 0 -3.2775 0.0286 -1.5158 H 0 0 0 0 0 0 -2.0995 2.1102 -2.0869 H 0 0 0 0 0 0 -3.7076 3.9799 1.4656 H 0 0 0 0 0 0 -0.4208 3.8656 -1.7504 H 0 0 0 0 0 0 -1.7839 4.4349 -2.7337 H 0 0 0 0 0 0 0.3093 6.0602 -1.4802 H 0 0 0 0 0 0 -1.0435 6.6271 -2.4852 H 0 0 0 0 0 0 -1.9197 9.2302 1.4056 H 0 0 0 0 0 0 -1.0372 5.9626 2.5649 H 0 0 0 0 0 0 -2.1183 4.7354 4.4244 H 0 0 0 0 0 0 -4.3250 5.4925 5.2987 H 0 0 0 0 0 0 -5.4276 7.4783 4.3227 H 0 0 0 0 0 0 -5.3602 9.1035 2.7240 H 0 0 0 0 0 0 1 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 7 28 1 0 0 0 8 12 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 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 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC04469517 > 27.5025 > 6.4626e-05 > 1 > ZINC04469517-2537 $$$$ ZINC04469584 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.4013 4.3960 -2.9591 C 0 0 0 0 0 0 -1.6626 3.9942 -3.4315 C 0 0 0 0 0 0 -2.2178 2.7775 -2.9959 C 0 0 0 0 0 0 -1.5199 1.9609 -2.0815 C 0 0 0 0 0 0 -0.2535 2.3643 -1.5816 C 0 0 0 0 0 0 0.2972 3.5829 -2.0470 C 0 0 0 0 0 0 0.4964 1.4997 -0.6236 C 0 0 0 0 0 0 1.2423 1.8189 0.3644 N 0 0 0 0 0 0 1.3367 3.1112 0.8276 C 0 0 0 0 0 0 2.4523 3.9102 0.9495 C 0 0 0 0 0 0 2.1764 5.2074 1.5000 C 0 0 0 0 0 0 0.8495 5.3634 1.8114 C 0 0 0 0 0 0 -0.0766 3.9349 1.4572 S 0 0 0 0 0 0 0.2299 6.5862 2.4029 C 0 0 0 0 0 0 1.2903 7.5291 2.9973 C 0 0 0 0 0 0 2.5091 7.6663 2.0644 C 0 0 0 0 0 0 3.1777 6.3073 1.7656 C 0 0 0 0 0 0 3.7890 3.5735 0.5812 C 0 0 0 0 0 0 4.8811 3.3342 0.2781 N 0 0 0 0 0 0 -2.0964 0.7838 -1.6905 O 0 0 0 0 0 0 0.0343 5.3255 -3.2975 H 0 0 0 0 0 0 -2.2011 4.6157 -4.1324 H 0 0 0 0 0 0 -3.1844 2.4791 -3.3742 H 0 0 0 0 0 0 1.2716 3.9010 -1.7079 H 0 0 0 0 0 0 0.3793 0.4312 -0.8226 H 0 0 0 0 0 0 -0.4970 6.3101 3.1677 H 0 0 0 0 0 0 -0.3262 7.1090 1.6239 H 0 0 0 0 0 0 1.6291 7.1267 3.9531 H 0 0 0 0 0 0 0.8510 8.5038 3.2119 H 0 0 0 0 0 0 3.2399 8.3598 2.4816 H 0 0 0 0 0 0 2.1721 8.1069 1.1250 H 0 0 0 0 0 0 3.7967 6.0247 2.6181 H 0 0 0 0 0 0 3.8618 6.4244 0.9240 H 0 0 0 0 0 0 -2.9551 0.6367 -2.0564 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 3 0 0 0 20 34 1 0 0 0 M END > ZINC04469584 > 42.5518 > 7.50192e-05 > 1 > ZINC04469584-2538 $$$$ ZINC04469606 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.9001 -4.9955 -0.4085 C 0 0 0 0 0 0 -4.8453 -5.3864 0.6430 C 0 0 0 0 0 0 -4.6695 -6.9169 0.6073 C 0 0 0 0 0 0 -5.3539 -4.9900 2.0413 C 0 0 0 0 0 0 -3.5424 -4.6924 0.3509 C 0 0 0 0 0 0 -2.2931 -5.1754 0.0734 C 0 0 0 0 0 0 -1.4852 -4.0151 -0.1094 C 0 0 0 0 0 0 -2.1796 -2.8891 0.0427 N 0 0 0 0 0 0 -3.4266 -3.3189 0.3220 N 0 0 0 0 0 0 -4.1893 -2.6768 0.4911 H 0 0 0 0 0 0 -0.0219 -4.1337 -0.4365 C 0 0 0 0 0 0 0.5364 -5.2256 -0.5625 O 0 0 0 0 0 0 0.5805 -2.9473 -0.5693 N 0 0 0 0 0 0 1.8864 -2.7530 -0.8822 N 0 0 0 0 0 0 2.3498 -1.5555 -0.9996 C 0 0 0 0 0 0 1.6287 -0.2974 -0.9264 C 0 0 0 0 0 0 2.1032 0.8788 -0.4024 C 0 0 0 0 0 0 1.1758 1.9582 -0.5036 C 0 0 0 0 0 0 0.0077 1.5988 -1.1224 C 0 0 0 0 0 0 0.0267 -0.0751 -1.6031 S 0 0 0 0 0 0 -5.5684 -5.2611 -1.4133 H 0 0 0 0 0 0 -6.8489 -5.5031 -0.2316 H 0 0 0 0 0 0 -6.0989 -3.9237 -0.4048 H 0 0 0 0 0 0 -3.9397 -7.2503 1.3463 H 0 0 0 0 0 0 -5.6060 -7.4345 0.8172 H 0 0 0 0 0 0 -4.3225 -7.2542 -0.3703 H 0 0 0 0 0 0 -5.5365 -3.9180 2.1177 H 0 0 0 0 0 0 -6.2875 -5.4974 2.2863 H 0 0 0 0 0 0 -4.6266 -5.2515 2.8112 H 0 0 0 0 0 0 -1.9781 -6.2064 0.0052 H 0 0 0 0 0 0 0.0028 -2.1270 -0.4387 H 0 0 0 0 0 0 3.4236 -1.4516 -1.1579 H 0 0 0 0 0 0 3.0753 1.0007 0.0538 H 0 0 0 0 0 0 1.3982 2.9467 -0.1269 H 0 0 0 0 0 0 -0.8589 2.2098 -1.3334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC04469606 > 26.0397 > 9.88086e-05 > 1 > ZINC04469606-2539 $$$$ ZINC04469972 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0940 5.8032 3.2894 C 0 0 0 0 0 0 -2.2795 5.7857 1.7595 C 0 0 0 0 0 0 -3.4423 6.7418 1.4159 C 0 0 0 0 0 0 -2.6881 4.3694 1.3086 C 0 0 0 0 0 0 -0.9581 6.1796 1.0772 C 0 0 0 0 0 0 0.1979 5.3938 1.2957 C 0 0 0 0 0 0 1.4291 5.7000 0.6813 C 0 0 0 0 0 0 1.5214 6.8484 -0.1445 C 0 0 0 0 0 0 0.3794 7.6426 -0.3687 C 0 0 0 0 0 0 -0.8488 7.3094 0.2309 C 0 0 0 0 0 0 0.4836 9.0352 -1.3869 Cl 0 0 0 0 0 0 2.7031 7.2085 -0.7312 O 0 0 0 0 0 0 2.5254 4.8732 0.9504 N 0 0 0 0 0 0 3.1240 4.2089 0.0356 C 0 0 0 0 0 0 2.7617 3.9904 -1.3976 C 0 0 0 0 0 0 1.4094 3.8760 -1.8033 C 0 0 0 0 0 0 1.0674 3.6655 -3.1524 C 0 0 0 0 0 0 2.0789 3.5518 -4.1213 C 0 0 0 0 0 0 3.4285 3.6389 -3.7359 C 0 0 0 0 0 0 3.7742 3.8490 -2.3844 C 0 0 0 0 0 0 5.1017 3.9112 -2.0596 O 0 0 0 0 0 0 -1.7842 6.7897 3.6365 H 0 0 0 0 0 0 -3.0198 5.5499 3.8069 H 0 0 0 0 0 0 -1.3387 5.0909 3.6216 H 0 0 0 0 0 0 -3.6500 6.7576 0.3453 H 0 0 0 0 0 0 -4.3643 6.4372 1.9125 H 0 0 0 0 0 0 -3.2335 7.7631 1.7370 H 0 0 0 0 0 0 -1.9494 3.6185 1.5887 H 0 0 0 0 0 0 -3.6349 4.0662 1.7568 H 0 0 0 0 0 0 -2.8078 4.3205 0.2257 H 0 0 0 0 0 0 0.1489 4.5294 1.9410 H 0 0 0 0 0 0 -1.6925 7.9488 0.0267 H 0 0 0 0 0 0 2.6022 8.0131 -1.2173 H 0 0 0 0 0 0 4.0496 3.7063 0.3278 H 0 0 0 0 0 0 0.6166 3.9419 -1.0740 H 0 0 0 0 0 0 0.0287 3.5882 -3.4403 H 0 0 0 0 0 0 1.8203 3.3898 -5.1577 H 0 0 0 0 0 0 4.1949 3.5381 -4.4901 H 0 0 0 0 0 0 5.6793 3.9110 -2.8067 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 13 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 32 1 0 0 0 12 33 1 0 0 0 13 14 2 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 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 39 1 0 0 0 M END > ZINC04469972 > 17.6344 > 0.0001035 > 1 > ZINC04469972-2540 $$$$ ZINC04470117 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2078 3.7294 -1.0033 C 0 0 0 0 0 0 1.2265 2.2301 -0.7622 C 0 0 0 0 0 0 2.4501 1.5906 -0.4701 C 0 0 0 0 0 0 2.5232 0.1941 -0.2268 C 0 0 0 0 0 0 3.7740 -0.5774 0.0766 C 0 0 0 0 0 0 4.9509 -0.1751 0.3836 N 0 0 0 0 0 0 5.0394 1.2326 0.5737 O 0 0 0 0 0 0 3.6450 -2.0387 0.0379 C 0 0 0 0 0 0 2.4494 -2.6536 -0.0691 C 0 0 0 0 0 0 1.2877 -1.9251 -0.1785 O 0 0 0 0 0 0 1.3238 -0.5568 -0.3349 C 0 0 0 0 0 0 0.1018 0.0795 -0.6250 C 0 0 0 0 0 0 0.0396 1.4697 -0.8333 C 0 0 0 0 0 0 -1.2958 2.1220 -1.1434 C 0 0 0 0 0 0 2.2928 -4.1225 -0.1184 C 0 0 0 0 0 0 3.3603 -4.9746 -0.4810 C 0 0 0 0 0 0 3.1815 -6.3720 -0.5054 C 0 0 0 0 0 0 1.9307 -6.9430 -0.1639 C 0 0 0 0 0 0 0.8722 -6.0879 0.1983 C 0 0 0 0 0 0 1.0476 -4.6911 0.2225 C 0 0 0 0 0 0 1.6689 -8.2954 -0.1604 O 0 0 0 0 0 0 2.7176 -9.1818 -0.5219 C 0 0 0 0 0 0 0.5591 4.2241 -0.2803 H 0 0 0 0 0 0 2.2036 4.1631 -0.9079 H 0 0 0 0 0 0 0.8428 3.9501 -2.0065 H 0 0 0 0 0 0 3.3332 2.2049 -0.4590 H 0 0 0 0 0 0 5.9401 1.3411 0.8451 H 0 0 0 0 0 0 4.5680 -2.5897 0.1313 H 0 0 0 0 0 0 -0.7942 -0.5199 -0.6926 H 0 0 0 0 0 0 -1.5370 2.8741 -0.3921 H 0 0 0 0 0 0 -1.2679 2.6035 -2.1211 H 0 0 0 0 0 0 -2.1040 1.3902 -1.1543 H 0 0 0 0 0 0 4.3229 -4.5733 -0.7585 H 0 0 0 0 0 0 4.0218 -6.9848 -0.7925 H 0 0 0 0 0 0 -0.0861 -6.5109 0.4617 H 0 0 0 0 0 0 0.2190 -4.0599 0.5089 H 0 0 0 0 0 0 3.0558 -9.0035 -1.5436 H 0 0 0 0 0 0 3.5645 -9.0967 0.1603 H 0 0 0 0 0 0 2.3547 -10.2082 -0.4698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 11 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 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 15 1 0 0 0 10 11 1 0 0 0 11 12 2 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 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 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04470117 > 27.4243 > 0.000112082 > 1 > ZINC04470117-2541 $$$$ ZINC04470133 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8740 -7.6054 -6.8321 C 0 0 0 0 0 0 0.6738 -6.7402 -5.6049 C 0 0 0 0 0 0 0.4668 -7.3385 -4.3430 C 0 0 0 0 0 0 0.2851 -6.5372 -3.1982 C 0 0 0 0 0 0 0.3122 -5.1342 -3.3212 C 0 0 0 0 0 0 0.5162 -4.5345 -4.5753 C 0 0 0 0 0 0 0.7009 -5.3341 -5.7198 C 0 0 0 0 0 0 0.5377 -3.0731 -4.6215 C 0 0 0 0 0 0 0.4052 -2.3026 -3.5109 C 0 0 0 0 0 0 0.1563 -2.9505 -2.2045 C 0 0 0 0 0 0 -0.0232 -2.3606 -1.1410 O 0 0 0 0 0 0 0.1339 -4.2984 -2.1955 N 0 0 0 0 0 0 -0.0274 -4.7329 -1.3016 H 0 0 0 0 0 0 0.3646 -0.8030 -3.5440 C 0 0 0 0 0 0 0.6596 0.0382 -4.4646 N 0 0 0 0 0 0 1.2811 -0.2999 -5.6668 C 0 0 0 0 0 0 2.6298 -0.7221 -5.6740 C 0 0 0 0 0 0 3.2654 -1.0734 -6.8816 C 0 0 0 0 0 0 2.5558 -0.9826 -8.0951 C 0 0 0 0 0 0 1.2199 -0.5395 -8.0989 C 0 0 0 0 0 0 0.5791 -0.1922 -6.8912 C 0 0 0 0 0 0 -0.8612 0.2866 -6.9176 C 0 0 0 0 0 0 4.7077 -1.5352 -6.8721 C 0 0 0 0 0 0 1.9329 -7.8270 -6.9675 H 0 0 0 0 0 0 0.3347 -8.5483 -6.7371 H 0 0 0 0 0 0 0.5115 -7.1008 -7.7282 H 0 0 0 0 0 0 0.4481 -8.4148 -4.2479 H 0 0 0 0 0 0 0.1282 -7.0056 -2.2376 H 0 0 0 0 0 0 0.8644 -4.8683 -6.6813 H 0 0 0 0 0 0 0.6426 -2.6508 -5.6051 H 0 0 0 0 0 0 0.0412 -0.3765 -2.5907 H 0 0 0 0 0 0 3.1762 -0.7817 -4.7439 H 0 0 0 0 0 0 3.0343 -1.2417 -9.0285 H 0 0 0 0 0 0 0.6901 -0.4639 -9.0370 H 0 0 0 0 0 0 -1.4960 -0.3995 -6.3570 H 0 0 0 0 0 0 -0.9362 1.2736 -6.4604 H 0 0 0 0 0 0 -1.2451 0.3541 -7.9353 H 0 0 0 0 0 0 5.3769 -0.6746 -6.8704 H 0 0 0 0 0 0 4.9152 -2.1342 -5.9849 H 0 0 0 0 0 0 4.9316 -2.1435 -7.7487 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 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 29 1 0 0 0 8 9 2 0 0 0 8 30 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 2 0 0 0 14 31 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 32 1 0 0 0 18 19 1 0 0 0 18 23 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 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04470133 > 16.428 > 0.00012779 > 1 > ZINC04470133-2542 $$$$ ZINC04470133 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4572 -7.5863 -6.9098 C 0 0 0 0 0 0 0.5234 -6.7014 -5.6824 C 0 0 0 0 0 0 0.8075 -7.2606 -4.4211 C 0 0 0 0 0 0 0.8728 -6.4326 -3.2843 C 0 0 0 0 0 0 0.6597 -5.0446 -3.3792 C 0 0 0 0 0 0 0.3754 -4.4947 -4.6531 C 0 0 0 0 0 0 0.3081 -5.3141 -5.7985 C 0 0 0 0 0 0 0.1593 -3.1084 -4.7560 C 0 0 0 0 0 0 0.2437 -2.2983 -3.6023 C 0 0 0 0 0 0 0.5303 -2.9482 -2.3772 C 0 0 0 0 0 0 0.6449 -2.2421 -1.2157 O 0 0 0 0 0 0 0.7297 -4.2750 -2.2757 N 0 0 0 0 0 0 0.8865 -1.3404 -1.3467 H 0 0 0 0 0 0 -0.0098 -0.8323 -3.6748 C 0 0 0 0 0 0 0.3215 0.0111 -4.5729 N 0 0 0 0 0 0 1.1347 -0.3314 -5.6592 C 0 0 0 0 0 0 2.4543 -0.8012 -5.4601 C 0 0 0 0 0 0 3.2645 -1.1581 -6.5560 C 0 0 0 0 0 0 2.7646 -1.0237 -7.8657 C 0 0 0 0 0 0 1.4627 -0.5324 -8.0751 C 0 0 0 0 0 0 0.6465 -0.1813 -6.9796 C 0 0 0 0 0 0 -0.7533 0.3503 -7.2312 C 0 0 0 0 0 0 4.6685 -1.6761 -6.3223 C 0 0 0 0 0 0 1.4362 -7.6422 -7.3866 H 0 0 0 0 0 0 0.1455 -8.5975 -6.6463 H 0 0 0 0 0 0 -0.2565 -7.1945 -7.6351 H 0 0 0 0 0 0 0.9775 -8.3231 -4.3193 H 0 0 0 0 0 0 1.0898 -6.8563 -2.3161 H 0 0 0 0 0 0 0.0960 -4.8787 -6.7644 H 0 0 0 0 0 0 -0.0734 -2.6712 -5.7152 H 0 0 0 0 0 0 -0.5657 -0.4429 -2.8177 H 0 0 0 0 0 0 2.8456 -0.8969 -4.4580 H 0 0 0 0 0 0 3.3783 -1.2874 -8.7150 H 0 0 0 0 0 0 1.0951 -0.4236 -9.0849 H 0 0 0 0 0 0 -1.4946 -0.3089 -6.7795 H 0 0 0 0 0 0 -0.8622 1.3412 -6.7896 H 0 0 0 0 0 0 -0.9695 0.4285 -8.2965 H 0 0 0 0 0 0 5.3520 -0.8444 -6.1503 H 0 0 0 0 0 0 4.6968 -2.3314 -5.4512 H 0 0 0 0 0 0 5.0272 -2.2438 -7.1813 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 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 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 31 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 32 1 0 0 0 18 19 1 0 0 0 18 23 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 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04470133 > -20.0067 > 9.7542e-05 > 1 > ZINC04470133-2543 $$$$ ZINC04470253 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.2928 5.8051 -0.1842 C 0 0 0 0 0 0 5.1613 4.2971 -0.1680 C 0 0 0 0 0 0 5.3620 3.5811 1.0276 C 0 0 0 0 0 0 5.2271 2.1806 1.0401 C 0 0 0 0 0 0 4.8758 1.4783 -0.1314 C 0 0 0 0 0 0 4.7095 2.1968 -1.3463 C 0 0 0 0 0 0 4.8441 3.6013 -1.3514 C 0 0 0 0 0 0 4.3829 1.4882 -2.6520 C 0 0 0 0 0 0 4.7411 0.0891 -0.0452 N 0 0 0 0 0 0 3.6130 -0.5009 -0.2140 C 0 0 0 0 0 0 2.2404 0.0708 -0.3775 C 0 0 0 0 0 0 1.8489 1.2231 0.3416 C 0 0 0 0 0 0 0.5643 1.7880 0.1968 C 0 0 0 0 0 0 -0.3577 1.1722 -0.6752 C 0 0 0 0 0 0 -0.0040 0.0091 -1.3836 C 0 0 0 0 0 0 1.2866 -0.5431 -1.2335 C 0 0 0 0 0 0 -1.0103 -0.6470 -2.3096 C 0 0 0 0 0 0 0.1903 3.0019 0.9484 N 0 3 0 0 0 0 -0.9160 3.4978 0.7462 O 0 0 0 0 0 0 0.9936 3.4687 1.7523 O 0 5 0 0 0 0 6.3196 6.0897 -0.4131 H 0 0 0 0 0 0 4.6362 6.2421 -0.9370 H 0 0 0 0 0 0 5.0226 6.2280 0.7836 H 0 0 0 0 0 0 5.6131 4.0984 1.9412 H 0 0 0 0 0 0 5.3743 1.6369 1.9613 H 0 0 0 0 0 0 4.6993 4.1455 -2.2727 H 0 0 0 0 0 0 3.3179 1.2580 -2.7039 H 0 0 0 0 0 0 4.6404 2.1012 -3.5144 H 0 0 0 0 0 0 4.9328 0.5504 -2.7339 H 0 0 0 0 0 0 3.6303 -1.5931 -0.2542 H 0 0 0 0 0 0 2.5468 1.6861 1.0195 H 0 0 0 0 0 0 -1.3447 1.5905 -0.7968 H 0 0 0 0 0 0 -0.6075 -0.6789 -3.3219 H 0 0 0 0 0 0 -1.1871 -1.6734 -1.9881 H 0 0 0 0 0 0 -1.9606 -0.1160 -2.3266 H 0 0 0 0 0 0 1.5935 -1.6728 -1.9418 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 36 -1 M END > ZINC04470253 > -0.159072 > 8.37828e-05 > 1 > ZINC04470253-2544 $$$$ ZINC04470350 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0626 0.7758 3.4607 C 0 0 0 0 0 0 4.5339 2.1531 3.1167 C 0 0 0 0 0 0 5.1336 3.3021 3.6889 C 0 0 0 0 0 0 4.6521 4.5926 3.3811 C 0 0 0 0 0 0 3.5654 4.6898 2.4957 C 0 0 0 0 0 0 2.9604 3.5759 1.9248 C 0 0 0 0 0 0 3.4393 2.2837 2.2295 C 0 0 0 0 0 0 1.8610 4.0626 1.0565 C 0 0 0 0 0 0 1.0182 3.4392 0.3247 N 0 0 0 0 0 0 1.0259 2.0509 0.2451 C 0 0 0 0 0 0 1.7702 1.4032 -0.7608 C 0 0 0 0 0 0 1.7864 -0.0020 -0.8340 C 0 0 0 0 0 0 1.0502 -0.7742 0.0890 C 0 0 0 0 0 0 0.2835 -0.1273 1.0877 C 0 0 0 0 0 0 0.2706 1.2821 1.1546 C 0 0 0 0 0 0 -0.5322 -0.9263 2.0880 C 0 0 0 0 0 0 1.0840 -2.2883 -0.0130 C 0 0 0 0 0 0 1.9228 5.5713 1.2071 C 0 0 0 0 0 0 1.1910 6.3958 0.6616 O 0 0 0 0 0 0 2.9265 5.8472 2.0490 N 0 0 0 0 0 0 4.6147 0.4218 4.3895 H 0 0 0 0 0 0 4.8290 0.0583 2.6732 H 0 0 0 0 0 0 6.1456 0.7956 3.5859 H 0 0 0 0 0 0 5.9676 3.1954 4.3680 H 0 0 0 0 0 0 5.1080 5.4707 3.8151 H 0 0 0 0 0 0 2.9865 1.4032 1.7998 H 0 0 0 0 0 0 2.3340 1.9842 -1.4760 H 0 0 0 0 0 0 2.3662 -0.4814 -1.6090 H 0 0 0 0 0 0 -0.3166 1.7833 1.9104 H 0 0 0 0 0 0 -1.2725 -1.5388 1.5732 H 0 0 0 0 0 0 0.1144 -1.5798 2.6737 H 0 0 0 0 0 0 -1.0636 -0.2732 2.7806 H 0 0 0 0 0 0 0.0833 -2.6797 -0.1970 H 0 0 0 0 0 0 1.7268 -2.6185 -0.8293 H 0 0 0 0 0 0 1.4645 -2.7255 0.9101 H 0 0 0 0 0 0 3.1892 6.7787 2.3262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC04470350 > 36.5275 > 8.85087e-05 > 1 > ZINC04470350-2545 $$$$ ZINC04484684 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5960 1.7404 10.9634 C 0 0 0 0 0 0 2.7854 0.5269 11.3068 C 0 0 0 0 0 0 2.0468 -0.3242 10.4366 C 0 0 0 0 0 0 1.5029 -1.2472 11.2862 C 0 0 0 0 0 0 1.8856 -0.9978 12.5635 O 0 0 0 0 0 0 2.7052 0.1344 12.5658 N 0 0 0 0 0 0 0.6119 -2.4216 11.0747 C 0 0 0 0 0 0 1.9022 -0.2211 8.9414 C 0 0 0 0 0 0 0.4234 0.7592 8.5500 S 0 0 0 0 0 0 0.4974 0.7253 6.7931 C 0 0 0 0 0 0 -0.4453 1.3528 6.0754 N 0 0 0 0 0 0 -1.2138 1.8561 6.4858 H 0 0 0 0 0 0 -0.1388 1.1623 4.7395 C 0 0 0 0 0 0 -0.7280 1.5611 3.5275 C 0 0 0 0 0 0 -0.1349 1.1808 2.3074 C 0 0 0 0 0 0 1.0506 0.3994 2.3270 C 0 0 0 0 0 0 1.6348 0.0039 3.5498 C 0 0 0 0 0 0 1.0496 0.3789 4.7751 C 0 0 0 0 0 0 1.4381 0.1118 6.0763 N 0 0 0 0 0 0 -0.7647 1.6057 1.1605 O 0 0 0 0 0 0 -0.1980 1.2436 -0.0904 C 0 0 0 0 0 0 3.0913 2.3455 10.2106 H 0 0 0 0 0 0 3.7596 2.3705 11.8380 H 0 0 0 0 0 0 4.5712 1.4565 10.5694 H 0 0 0 0 0 0 1.1920 -3.2953 10.7795 H 0 0 0 0 0 0 0.0697 -2.6664 11.9881 H 0 0 0 0 0 0 -0.1194 -2.2156 10.2935 H 0 0 0 0 0 0 1.8072 -1.2051 8.4808 H 0 0 0 0 0 0 2.7729 0.2527 8.4869 H 0 0 0 0 0 0 -1.6287 2.1547 3.5165 H 0 0 0 0 0 0 1.5337 0.0890 1.4126 H 0 0 0 0 0 0 2.5353 -0.5896 3.5602 H 0 0 0 0 0 0 -0.1707 0.1605 -0.2169 H 0 0 0 0 0 0 0.8089 1.6475 -0.2035 H 0 0 0 0 0 0 -0.8094 1.6536 -0.8942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04484684 > -32.1439 > 7.57403e-05 > 1 > ZINC04484684-2546 $$$$ ZINC04485868 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.9562 5.0241 0.0457 C 0 0 0 0 0 0 -2.9623 3.8807 0.0335 C 0 0 0 0 0 0 -3.4263 2.5464 0.0369 C 0 0 0 0 0 0 -2.5112 1.4750 0.0284 C 0 0 0 0 0 0 -1.1347 1.7585 0.0180 C 0 0 0 0 0 0 -0.6396 3.0952 0.0164 C 0 0 0 0 0 0 -1.5752 4.1507 0.0251 C 0 0 0 0 0 0 0.7454 3.1188 0.0066 N 0 0 0 0 0 0 1.0556 1.8235 0.0021 C 0 0 0 0 0 0 0.0108 0.9849 0.0083 N 0 0 0 0 0 0 0.1028 -0.0166 0.0060 H 0 0 0 0 0 0 2.6855 1.1844 -0.0109 S 0 0 0 0 0 0 3.5854 2.7689 -0.0148 C 0 0 0 0 0 0 5.1045 2.6068 -0.0261 C 0 0 0 0 0 0 5.6363 1.4942 -0.0319 O 0 0 0 0 0 0 5.9111 3.8241 -0.0300 C 0 0 0 0 0 0 5.6034 5.1584 -0.0255 C 0 0 0 0 0 0 6.8320 5.8866 -0.0333 C 0 0 0 0 0 0 7.8604 4.9833 -0.0423 C 0 0 0 0 0 0 7.2860 3.7289 -0.0402 N 0 0 0 0 0 0 7.7719 2.8397 -0.0452 H 0 0 0 0 0 0 -4.2268 5.2772 1.0711 H 0 0 0 0 0 0 -3.5384 5.9128 -0.4285 H 0 0 0 0 0 0 -4.8657 4.7551 -0.4924 H 0 0 0 0 0 0 -4.4889 2.3419 0.0468 H 0 0 0 0 0 0 -2.8673 0.4561 0.0305 H 0 0 0 0 0 0 -1.2083 5.1651 0.0259 H 0 0 0 0 0 0 3.2882 3.3464 -0.8898 H 0 0 0 0 0 0 3.3010 3.3435 0.8665 H 0 0 0 0 0 0 4.6052 5.5732 -0.0175 H 0 0 0 0 0 0 6.9488 6.9614 -0.0323 H 0 0 0 0 0 0 8.9337 5.1161 -0.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC04485868 > -16.8914 > 0.000121226 > 1 > ZINC04485868-2547 $$$$ ZINC04488647 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.2175 4.8035 0.1155 C 0 0 0 0 0 0 -0.5237 3.4813 0.0409 C 0 0 0 0 0 0 -1.1461 2.2108 -0.0706 C 0 0 0 0 0 0 -0.1258 1.3022 -0.1053 C 0 0 0 0 0 0 -0.0938 -0.0345 -0.1937 N 0 0 0 0 0 0 1.1097 -0.5990 -0.1947 C 0 0 0 0 0 0 2.3515 0.0908 -0.1083 C 0 0 0 0 0 0 2.2832 1.4694 -0.0216 C 0 0 0 0 0 0 1.0557 2.0667 -0.0178 N 0 0 0 0 0 0 0.7885 3.4137 0.0800 N 0 0 0 0 0 0 3.3709 2.2584 0.0754 N 0 0 0 0 0 0 3.6193 -0.6653 -0.1180 C 0 0 0 0 0 0 4.6001 -0.4220 -1.1004 C 0 0 0 0 0 0 5.8025 -1.1504 -1.1135 C 0 0 0 0 0 0 6.0515 -2.1467 -0.1387 C 0 0 0 0 0 0 5.0768 -2.4035 0.8519 C 0 0 0 0 0 0 3.8690 -1.6607 0.8508 C 0 0 0 0 0 0 5.3700 -3.3836 1.7782 O 0 0 0 0 0 0 4.4244 -3.6581 2.8003 C 0 0 0 0 0 0 7.2077 -2.8979 -0.0923 O 0 0 0 0 0 0 8.2047 -2.6682 -1.0759 C 0 0 0 0 0 0 -0.8939 5.4624 -0.6905 H 0 0 0 0 0 0 -2.2990 4.6941 0.0379 H 0 0 0 0 0 0 -1.0029 5.3064 1.0585 H 0 0 0 0 0 0 -2.2006 1.9941 -0.1181 H 0 0 0 0 0 0 1.1152 -1.6820 -0.2720 H 0 0 0 0 0 0 4.2507 1.8727 0.3805 H 0 0 0 0 0 0 3.1799 3.2290 0.2949 H 0 0 0 0 0 0 4.4310 0.3326 -1.8560 H 0 0 0 0 0 0 6.5197 -0.9245 -1.8867 H 0 0 0 0 0 0 3.1144 -1.8378 1.6009 H 0 0 0 0 0 0 4.2446 -2.7812 3.4236 H 0 0 0 0 0 0 3.4790 -4.0095 2.3851 H 0 0 0 0 0 0 4.8130 -4.4459 3.4455 H 0 0 0 0 0 0 7.8285 -2.8693 -2.0798 H 0 0 0 0 0 0 8.5847 -1.6469 -1.0278 H 0 0 0 0 0 0 9.0444 -3.3402 -0.8988 H 0 0 0 0 0 0 1 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 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 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 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04488647 > 7.34728 > 9.79967e-05 > 1 > ZINC04488647-2548 $$$$ ZINC04490978 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.3453 -0.5874 1.5561 C 0 0 0 0 0 0 1.4427 -0.5170 0.3127 C 0 0 0 0 0 0 1.2695 -1.9061 -0.3244 C 0 0 0 0 0 0 0.0764 0.0819 0.6735 C 0 0 0 0 0 0 -0.6447 -0.4889 1.4897 O 0 0 0 0 0 0 -0.2572 1.2292 0.0639 N 0 0 0 0 0 0 -1.4341 1.8710 0.2514 N 0 0 0 0 0 0 -1.5979 2.9905 -0.3534 C 0 0 0 0 0 0 -2.8332 3.7800 -0.2390 C 0 0 0 0 0 0 -2.7067 5.1810 -0.1613 C 0 0 0 0 0 0 -3.8612 5.9756 -0.0419 C 0 0 0 0 0 0 -3.7557 7.3797 0.0486 C 0 0 0 0 0 0 -4.9191 8.1626 0.1703 C 0 0 0 0 0 0 -6.1816 7.5422 0.2012 C 0 0 0 0 0 0 -6.2759 6.1399 0.1097 C 0 0 0 0 0 0 -5.1262 5.3365 -0.0116 C 0 0 0 0 0 0 -5.2494 4.0012 -0.1029 N 0 0 0 0 0 0 -4.1447 3.2338 -0.2115 C 0 0 0 0 0 0 -4.4435 1.5399 -0.3958 Cl 0 0 0 0 0 0 2.4653 0.3947 2.0150 H 0 0 0 0 0 0 1.9252 -1.2528 2.3122 H 0 0 0 0 0 0 3.3385 -0.9581 1.3029 H 0 0 0 0 0 0 1.9259 0.1315 -0.4190 H 0 0 0 0 0 0 0.6240 -1.8616 -1.2024 H 0 0 0 0 0 0 2.2278 -2.3193 -0.6388 H 0 0 0 0 0 0 0.8185 -2.6096 0.3775 H 0 0 0 0 0 0 0.3844 1.6518 -0.5871 H 0 0 0 0 0 0 -0.7909 3.4081 -0.9578 H 0 0 0 0 0 0 -1.7321 5.6456 -0.1787 H 0 0 0 0 0 0 -2.7896 7.8626 0.0276 H 0 0 0 0 0 0 -4.8452 9.2399 0.2416 H 0 0 0 0 0 0 -7.0777 8.1396 0.2954 H 0 0 0 0 0 0 -7.2425 5.6599 0.1330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04490978 > -14.0886 > 0.000150757 > 1 > ZINC04490978-2549 $$$$ ZINC04498807 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5214 0.6091 3.0419 C 0 0 0 0 0 0 2.9195 -0.3522 1.9086 C 0 0 0 0 0 0 2.1755 -0.1057 0.5718 C 0 0 0 0 0 0 2.3147 1.3511 0.1083 C 0 0 0 0 0 0 3.5821 1.9622 -0.0172 C 0 0 0 0 0 0 3.6847 3.3117 -0.4076 C 0 0 0 0 0 0 2.5207 4.0570 -0.6767 C 0 0 0 0 0 0 1.2543 3.4504 -0.5692 C 0 0 0 0 0 0 1.1496 2.0964 -0.1937 C 0 0 0 0 0 0 -0.0597 1.5148 -0.1196 N 0 0 0 0 0 0 -0.1177 0.0735 -0.0335 C 0 0 1 0 0 0 0.0783 -0.3314 -1.0275 H 0 0 0 0 0 0 0.8129 -0.4181 0.8742 O 0 0 0 0 0 0 -1.4699 -0.3903 0.4127 C 0 0 0 0 0 0 -2.7425 0.0268 0.1183 C 0 0 0 0 0 0 -3.6294 -0.8113 0.8529 C 0 0 0 0 0 0 -2.8200 -1.6781 1.5328 C 0 0 0 0 0 0 -1.5044 -1.4470 1.2788 O 0 0 0 0 0 0 -3.2729 -2.7179 2.4101 N 0 3 0 0 0 0 -4.4817 -2.8418 2.5878 O 0 0 0 0 0 0 -2.4297 -3.4350 2.9379 O 0 5 0 0 0 0 2.6818 -1.0632 -0.5380 C 0 0 0 0 0 0 2.4041 -2.5543 -0.2834 C 0 0 0 0 0 0 3.0348 0.3496 3.9675 H 0 0 0 0 0 0 2.7713 1.6432 2.8057 H 0 0 0 0 0 0 1.4491 0.5609 3.2345 H 0 0 0 0 0 0 2.7298 -1.3699 2.2491 H 0 0 0 0 0 0 3.9966 -0.2864 1.7557 H 0 0 0 0 0 0 4.4784 1.4003 0.1982 H 0 0 0 0 0 0 4.6565 3.7765 -0.4947 H 0 0 0 0 0 0 2.5985 5.0931 -0.9725 H 0 0 0 0 0 0 0.3673 4.0251 -0.7925 H 0 0 0 0 0 0 -0.7217 1.9970 0.4698 H 0 0 0 0 0 0 -2.9959 0.8399 -0.5464 H 0 0 0 0 0 0 -4.7091 -0.7920 0.8847 H 0 0 0 0 0 0 2.2229 -0.7916 -1.4888 H 0 0 0 0 0 0 3.7527 -0.9194 -0.6854 H 0 0 0 0 0 0 2.9386 -2.9223 0.5917 H 0 0 0 0 0 0 1.3410 -2.7405 -0.1271 H 0 0 0 0 0 0 2.7217 -3.1566 -1.1343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 13 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 2 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 19 1 0 0 0 19 20 2 0 0 0 19 21 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 23 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04498807 > 11_S_13_10_14_12 > 2.99663 > 9.22625e-05 > 1 > 11_S_13_10_14_12 > 11_S_13_10_14_12 > ZINC04498807-2550 $$$$ ZINC04501924 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.4734 -0.1634 1.1083 C 0 0 0 0 0 0 -7.8398 0.5907 -0.0276 C 0 0 0 0 0 0 -7.9877 0.2475 -1.3553 C 0 0 0 0 0 0 -7.1267 1.3417 -2.4128 S 0 0 0 0 0 0 -6.5602 2.2550 -1.0519 C 0 0 0 0 0 0 -7.0142 1.7541 0.1353 C 0 0 0 0 0 0 -6.6277 2.4559 1.3973 C 0 0 0 0 0 0 -7.0897 2.1831 2.5041 O 0 0 0 0 0 0 -5.7245 3.4389 1.2350 N 0 0 0 0 0 0 -4.9790 3.7578 0.0075 C 0 0 2 0 0 0 -4.8397 4.8397 -0.0235 H 0 0 0 0 0 0 -5.7452 3.3728 -1.1746 N 0 0 0 0 0 0 -3.6272 3.0749 0.0304 C 0 0 0 0 0 0 -2.4516 3.7272 -0.0032 C 0 0 0 0 0 0 -1.1099 3.1183 0.0158 C 0 0 0 0 0 0 -0.9090 1.7187 0.0680 C 0 0 0 0 0 0 0.3935 1.1824 0.0852 C 0 0 0 0 0 0 1.5103 2.0377 0.0506 C 0 0 0 0 0 0 1.3219 3.4310 -0.0013 C 0 0 0 0 0 0 0.0190 3.9658 -0.0185 C 0 0 0 0 0 0 -8.7668 -0.8899 -1.9307 C 0 0 0 0 0 0 -9.1936 0.4614 1.6372 H 0 0 0 0 0 0 -9.0000 -1.0571 0.7758 H 0 0 0 0 0 0 -7.7244 -0.4812 1.8340 H 0 0 0 0 0 0 -5.4776 3.9415 2.0726 H 0 0 0 0 0 0 -5.3609 3.6137 -2.0792 H 0 0 0 0 0 0 -3.6571 1.9969 0.0756 H 0 0 0 0 0 0 -2.4758 4.8063 -0.0497 H 0 0 0 0 0 0 -1.7430 1.0347 0.0952 H 0 0 0 0 0 0 0.5350 0.1120 0.1251 H 0 0 0 0 0 0 2.5092 1.6256 0.0639 H 0 0 0 0 0 0 2.1770 4.0908 -0.0279 H 0 0 0 0 0 0 -0.1070 5.0380 -0.0583 H 0 0 0 0 0 0 -8.7175 -0.8922 -3.0199 H 0 0 0 0 0 0 -8.3772 -1.8446 -1.5774 H 0 0 0 0 0 0 -9.8169 -0.8237 -1.6455 H 0 0 0 0 0 0 1 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 21 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 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 > ZINC04501924 > 10_R_12_9_13_11 > -6.62575 > 0.000139456 > 1 > 10_R_12_9_13_11 > 10_R_12_9_13_11 > ZINC04501924-2551 $$$$ ZINC04503707 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -5.7917 -2.7471 -0.0851 C 0 0 0 0 0 0 -6.0395 -1.7389 1.0557 C 0 0 0 0 0 0 -5.3225 -2.1274 2.3638 C 0 0 0 0 0 0 -5.7692 -0.2915 0.6426 C 0 0 0 0 0 0 -4.6186 0.1661 0.2731 N 0 0 0 0 0 0 -3.5291 -0.6342 0.2532 N 0 0 0 0 0 0 -2.3186 -0.2587 -0.1812 C 0 0 0 0 0 0 -2.0539 0.8543 -0.6305 O 0 0 0 0 0 0 -1.2659 -1.3234 -0.0940 C 0 0 0 0 0 0 -1.0659 -2.0039 1.1309 C 0 0 0 0 0 0 -0.0404 -2.9595 1.2607 C 0 0 0 0 0 0 0.8023 -3.2367 0.1695 C 0 0 0 0 0 0 0.6113 -2.5637 -1.0522 C 0 0 0 0 0 0 -0.4234 -1.6130 -1.2011 C 0 0 0 0 0 0 -0.6159 -0.9787 -2.5172 N 0 3 0 0 0 0 0.3685 -0.4823 -3.0542 O 0 0 0 0 0 0 -1.7223 -1.0709 -3.0402 O 0 5 0 0 0 0 -6.9543 0.6606 0.6381 C 0 0 0 0 0 0 -6.5498 2.1313 0.8744 C 0 0 0 0 0 0 -7.7553 0.5139 -0.6665 C 0 0 0 0 0 0 -4.7389 -2.8624 -0.3377 H 0 0 0 0 0 0 -6.1634 -3.7352 0.1877 H 0 0 0 0 0 0 -6.3155 -2.4476 -0.9943 H 0 0 0 0 0 0 -7.1054 -1.8157 1.2747 H 0 0 0 0 0 0 -5.5407 -1.4113 3.1577 H 0 0 0 0 0 0 -5.6597 -3.1044 2.7115 H 0 0 0 0 0 0 -4.2404 -2.1815 2.2584 H 0 0 0 0 0 0 -3.6805 -1.5803 0.5641 H 0 0 0 0 0 0 -1.6817 -1.7730 1.9890 H 0 0 0 0 0 0 0.1115 -3.4680 2.2027 H 0 0 0 0 0 0 1.5968 -3.9628 0.2685 H 0 0 0 0 0 0 1.2554 -2.7804 -1.8928 H 0 0 0 0 0 0 -7.6080 0.3935 1.4693 H 0 0 0 0 0 0 -5.9365 2.5195 0.0594 H 0 0 0 0 0 0 -7.4286 2.7714 0.9527 H 0 0 0 0 0 0 -5.9812 2.2436 1.7985 H 0 0 0 0 0 0 -8.1149 -0.5062 -0.8054 H 0 0 0 0 0 0 -8.6267 1.1691 -0.6677 H 0 0 0 0 0 0 -7.1474 0.7726 -1.5350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04503707 > 15.4157 > 0.000105901 > 1 > ZINC04503707-2552 $$$$ ZINC04512252 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.3151 -0.6920 0.4679 C 0 0 0 0 0 0 0.0890 -0.0040 0.5806 C 0 0 0 0 0 0 -0.0251 1.3382 0.1412 C 0 0 0 0 0 0 1.1351 1.9603 -0.4136 C 0 0 0 0 0 0 2.4241 -0.0301 -0.0862 C 0 0 0 0 0 0 1.1616 3.2312 -0.8687 N 0 0 0 0 0 0 2.2744 3.9663 -1.4496 C 0 0 0 0 0 0 1.8834 5.4072 -1.8436 C 0 0 0 0 0 0 1.4190 6.2257 -0.6063 C 0 0 0 0 0 0 1.0718 7.6710 -1.0217 C 0 0 0 0 0 0 2.3197 8.3506 -1.6211 C 0 0 0 0 0 0 2.7820 7.5589 -2.8611 C 0 0 0 0 0 0 3.1252 6.1114 -2.4509 C 0 0 0 0 0 0 1.6558 7.5433 -3.9145 C 0 0 0 0 0 0 0.4084 6.8643 -3.3133 C 0 0 0 0 0 0 -0.0600 7.6508 -2.0708 C 0 0 0 0 0 0 0.7523 5.4148 -2.9098 C 0 0 0 0 0 0 -1.3301 2.0273 0.2764 N 0 3 0 0 0 0 -2.2593 1.3986 0.7666 O 0 0 0 0 0 0 -1.4240 3.1904 -0.1059 O 0 5 0 0 0 0 1.4013 -1.7191 0.8045 H 0 0 0 0 0 0 -0.7661 -0.5112 1.0067 H 0 0 0 0 0 0 3.4016 -0.4865 -0.2085 H 0 0 0 0 0 0 0.2925 3.7591 -0.8029 H 0 0 0 0 0 0 3.0962 3.9894 -0.7319 H 0 0 0 0 0 0 2.6343 3.4277 -2.3278 H 0 0 0 0 0 0 0.5444 5.7765 -0.1352 H 0 0 0 0 0 0 2.2008 6.2429 0.1550 H 0 0 0 0 0 0 0.7425 8.2334 -0.1466 H 0 0 0 0 0 0 3.1197 8.4010 -0.8810 H 0 0 0 0 0 0 2.0939 9.3827 -1.8946 H 0 0 0 0 0 0 3.6662 8.0374 -3.2854 H 0 0 0 0 0 0 3.9485 6.1225 -1.7347 H 0 0 0 0 0 0 3.4891 5.5638 -3.3219 H 0 0 0 0 0 0 1.4183 8.5612 -4.2284 H 0 0 0 0 0 0 1.9816 7.0170 -4.8128 H 0 0 0 0 0 0 -0.3896 6.8567 -4.0574 H 0 0 0 0 0 0 -0.9621 7.2028 -1.6519 H 0 0 0 0 0 0 -0.3307 8.6703 -2.3513 H 0 0 0 0 0 0 1.0577 4.8528 -3.7941 H 0 0 0 0 0 0 -0.1510 4.9308 -2.5377 H 0 0 0 0 0 0 2.2907 1.2504 -0.4983 N 0 3 0 0 0 0 3.1178 1.7021 -0.8967 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 18 1 0 0 0 4 6 1 0 0 0 4 42 2 0 0 0 5 23 1 0 0 0 5 42 1 0 0 0 6 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 13 1 0 0 0 8 17 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 16 1 0 0 0 10 11 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 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 42 43 1 0 0 0 M CHG 3 18 1 20 -1 42 1 M END > ZINC04512252 > 62.0316 > 5.88212e-05 > 1 > ZINC04512252-2553 $$$$ ZINC04528708 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1721 12.9116 -0.0025 C 0 0 0 0 0 0 0.0393 11.5344 -0.4287 N 0 0 0 0 0 0 -0.2873 10.4265 0.2601 C 0 0 0 0 0 0 -0.8985 10.4966 1.5288 C 0 0 0 0 0 0 -1.2280 9.3192 2.2240 C 0 0 0 0 0 0 -0.9562 8.0517 1.6715 C 0 0 0 0 0 0 -1.3218 6.9404 2.4413 N 0 0 0 0 0 0 -1.1466 5.7322 2.0886 C 0 0 0 0 0 0 -1.5814 4.6630 3.0049 C 0 0 0 0 0 0 -1.4300 3.3621 2.6942 C 0 0 0 0 0 0 -0.8290 2.9183 1.4358 C 0 0 0 0 0 0 -0.4000 3.8503 0.5483 C 0 0 0 0 0 0 -0.5271 5.2828 0.8073 C 0 0 0 0 0 0 0.0346 6.4390 -0.3709 S 0 3 0 0 0 0 -0.3412 7.9833 0.3951 C 0 0 0 0 0 0 -0.0118 9.1659 -0.3001 C 0 0 0 0 0 0 -0.7074 1.5574 1.1571 N 0 0 0 0 0 0 0.1668 1.0077 0.1225 C 0 0 0 0 0 0 -1.4325 0.5338 1.9081 C 0 0 0 0 0 0 -1.2326 13.1133 0.1566 H 0 0 0 0 0 0 0.3633 13.1205 0.9251 H 0 0 0 0 0 0 0.1905 13.6058 -0.7619 H 0 0 0 0 0 0 0.4765 11.4443 -1.3365 H 0 0 0 0 0 0 -1.1235 11.4494 1.9870 H 0 0 0 0 0 0 -1.6963 9.3980 3.1959 H 0 0 0 0 0 0 -2.0225 4.9741 3.9421 H 0 0 0 0 0 0 -1.7609 2.6372 3.4241 H 0 0 0 0 0 0 0.0360 3.5407 -0.3896 H 0 0 0 0 0 0 0.4563 9.1067 -1.2719 H 0 0 0 0 0 0 0.3956 -0.0446 0.2999 H 0 0 0 0 0 0 1.1205 1.5357 0.0947 H 0 0 0 0 0 0 -0.3039 1.0860 -0.8582 H 0 0 0 0 0 0 -0.9458 0.3453 2.8659 H 0 0 0 0 0 0 -2.4600 0.8455 2.1006 H 0 0 0 0 0 0 -1.4861 -0.4122 1.3671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 16 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 14 1 M END > ZINC04528708 > -5.93295 > 5.86349e-05 > 1 > ZINC04528708-2554 $$$$ ZINC04555693 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7800 -1.3729 2.1027 C 0 0 0 0 0 0 1.2934 -0.1440 1.3480 C 0 0 0 0 0 0 0.2084 0.7317 1.0949 O 0 0 0 0 0 0 0.4293 1.8739 0.4217 C 0 0 0 0 0 0 1.5251 2.2326 -0.0136 O 0 0 0 0 0 0 -0.8642 2.6896 0.2082 C 0 0 2 0 0 0 -1.4170 2.5449 1.1370 H 0 0 0 0 0 0 -1.6821 2.0105 -0.9432 C 0 0 2 0 0 0 -1.4654 0.9409 -0.9622 H 0 0 0 0 0 0 -1.2954 2.5931 -2.2757 C 0 0 0 0 0 0 -0.5897 3.7414 -2.4502 C 0 0 0 0 0 0 -0.4290 3.9169 -3.8076 N 0 0 0 0 0 0 -1.0030 2.9272 -4.5265 N 0 0 0 0 0 0 0.0570 4.6858 -4.2501 H 0 0 0 0 0 0 -1.5168 2.1385 -3.6023 C 0 0 0 0 0 0 -2.1548 1.0217 -4.0210 O 0 0 0 0 0 0 -0.0719 4.6373 -1.3784 C 0 0 0 0 0 0 -0.6145 4.2395 0.0247 C 0 0 2 0 0 0 0.2446 4.8661 1.1452 C 0 0 0 0 0 0 -1.8556 4.9043 0.1981 O 0 0 0 0 0 0 -3.1639 2.1271 -0.7485 C 0 0 0 0 0 0 -4.1208 1.2465 -0.3261 C 0 0 0 0 0 0 -5.3564 1.9512 -0.3460 C 0 0 0 0 0 0 -5.0640 3.2123 -0.7805 C 0 0 0 0 0 0 -3.7322 3.3362 -1.0282 O 0 0 0 0 0 0 0.3293 -1.0888 3.0538 H 0 0 0 0 0 0 0.0286 -1.9053 1.5192 H 0 0 0 0 0 0 1.5941 -2.0667 2.3121 H 0 0 0 0 0 0 1.7540 -0.4462 0.4060 H 0 0 0 0 0 0 2.0550 0.3699 1.9363 H 0 0 0 0 0 0 -2.1624 1.0285 -4.9647 H 0 0 0 0 0 0 -0.2960 5.6809 -1.6038 H 0 0 0 0 0 0 1.0160 4.5584 -1.3762 H 0 0 0 0 0 0 1.2811 4.5315 1.1130 H 0 0 0 0 0 0 0.2655 5.9538 1.0648 H 0 0 0 0 0 0 -0.1501 4.6212 2.1320 H 0 0 0 0 0 0 -2.5082 4.4791 -0.3527 H 0 0 0 0 0 0 -3.9510 0.2183 -0.0414 H 0 0 0 0 0 0 -6.3361 1.5818 -0.0800 H 0 0 0 0 0 0 -5.6534 4.0999 -0.9627 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 29 1 0 0 0 2 30 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 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC04555693 > 6_R_4_18_8_7 > 8_R_21_10_6_9 > 18_R_20_6_17_19 > -6.378 > 0.000110442 > 1 > 6_R_4_18_8_7 > 8_R_21_10_6_9 > 18_R_20_6_17_19 > 6_R_4_18_8_7 > 8_R_21_10_6_9 > 18_R_20_6_17_19 > ZINC04555693-2555 $$$$ ZINC04576942 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.7104 -2.0282 -1.3419 C 0 0 0 0 0 0 0.8482 -0.5057 -1.1976 C 0 0 1 0 0 0 0.5542 -0.0578 -2.1490 H 0 0 0 0 0 0 -0.1005 0.0433 -0.1229 C 0 0 0 0 0 0 -0.0478 1.5727 -0.0588 C 0 0 0 0 0 0 1.3753 2.1053 -0.0142 C 0 0 0 0 0 0 2.4925 1.3391 -0.4199 C 0 0 0 0 0 0 3.7909 1.9106 -0.3454 C 0 0 0 0 0 0 3.9213 3.2463 0.1269 C 0 0 0 0 0 0 2.7594 3.9682 0.5123 C 0 0 0 0 0 0 2.7760 5.2360 0.9712 N 0 0 0 0 0 0 5.2391 3.8697 0.2189 C 0 0 0 0 0 0 6.2740 4.3749 0.2966 N 0 0 0 0 0 0 4.9710 1.1162 -0.7480 C 0 0 0 0 0 0 5.6012 0.2489 0.1729 C 0 0 0 0 0 0 6.7251 -0.5102 -0.2097 C 0 0 0 0 0 0 7.2306 -0.4109 -1.5184 C 0 0 0 0 0 0 6.6107 0.4476 -2.4439 C 0 0 0 0 0 0 5.4868 1.2063 -2.0610 C 0 0 0 0 0 0 8.3074 -1.1404 -1.8861 F 0 0 0 0 0 0 2.3078 -0.0983 -0.9144 C 0 0 0 0 0 0 -0.3113 -2.3099 -1.6007 H 0 0 0 0 0 0 1.3601 -2.4116 -2.1299 H 0 0 0 0 0 0 0.9700 -2.5466 -0.4179 H 0 0 0 0 0 0 0.1770 -0.3711 0.8478 H 0 0 0 0 0 0 -1.1256 -0.2798 -0.3114 H 0 0 0 0 0 0 -0.5408 1.9886 -0.9390 H 0 0 0 0 0 0 -0.6099 1.9196 0.8095 H 0 0 0 0 0 0 3.6401 5.7574 1.0696 H 0 0 0 0 0 0 1.9445 5.7399 1.2446 H 0 0 0 0 0 0 5.2265 0.1569 1.1825 H 0 0 0 0 0 0 7.2063 -1.1725 0.4960 H 0 0 0 0 0 0 7.0045 0.5182 -3.4481 H 0 0 0 0 0 0 5.0233 1.8580 -2.7881 H 0 0 0 0 0 0 2.7232 -0.7574 -0.1502 H 0 0 0 0 0 0 2.8996 -0.2632 -1.8162 H 0 0 0 0 0 0 1.5519 3.3690 0.4247 N 0 3 0 0 0 0 0.7061 3.8742 0.6987 H 0 0 0 0 0 0 1 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 21 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 37 2 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 3 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 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 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 > ZINC04576942 > 2_S_21_4_1_3 > 44.2914 > 0.000131833 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC04576942-2556 $$$$ ZINC04594809 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3008 1.7463 2.3799 C 0 0 0 0 0 0 -0.5635 1.5695 1.0398 C 0 0 1 0 0 0 -1.1777 2.0366 0.2682 H 0 0 0 0 0 0 0.8106 2.2579 1.0173 C 0 0 0 0 0 0 1.8318 1.5654 1.9257 C 0 0 0 0 0 0 1.8221 0.0506 1.7733 C 0 0 0 0 0 0 0.7423 -0.6760 1.1912 C 0 0 0 0 0 0 0.8470 -2.1026 1.1029 C 0 0 0 0 0 0 2.0035 -2.7652 1.5950 C 0 0 0 0 0 0 2.4738 -4.1267 1.6964 C 0 0 0 0 0 0 1.9612 -5.3986 1.3411 C 0 0 0 0 0 0 2.6990 -6.5735 1.5772 C 0 0 0 0 0 0 3.9686 -6.5024 2.1759 C 0 0 0 0 0 0 4.5003 -5.2539 2.5434 C 0 0 0 0 0 0 3.7624 -4.0726 2.3109 C 0 0 0 0 0 0 4.0882 -2.7450 2.5986 N 0 0 0 0 0 0 3.0198 -1.9547 2.1592 C 0 0 0 0 0 0 5.3108 -2.2852 3.2286 C 0 0 0 0 0 0 -0.1261 -2.8674 0.5739 N 0 0 0 0 0 0 -0.4493 0.0857 0.6670 C 0 0 0 0 0 0 -1.3405 -0.4068 -0.0241 O 0 0 0 0 0 0 -0.7694 1.2822 3.2111 H 0 0 0 0 0 0 -1.4342 2.8023 2.6168 H 0 0 0 0 0 0 -2.2959 1.2998 2.3378 H 0 0 0 0 0 0 1.1846 2.2431 -0.0081 H 0 0 0 0 0 0 0.7190 3.3118 1.2837 H 0 0 0 0 0 0 1.6165 1.8065 2.9681 H 0 0 0 0 0 0 2.8274 1.9601 1.7165 H 0 0 0 0 0 0 0.9866 -5.4847 0.8830 H 0 0 0 0 0 0 2.2887 -7.5347 1.2980 H 0 0 0 0 0 0 4.5312 -7.4091 2.3542 H 0 0 0 0 0 0 5.4769 -5.2167 3.0051 H 0 0 0 0 0 0 6.1145 -2.2639 2.4924 H 0 0 0 0 0 0 5.1757 -1.2860 3.6416 H 0 0 0 0 0 0 5.5862 -2.9594 4.0399 H 0 0 0 0 0 0 0.0413 -3.8246 0.3023 H 0 0 0 0 0 0 -0.9067 -2.4116 0.1045 H 0 0 0 0 0 0 2.9129 -0.5997 2.2352 N 0 3 0 0 0 0 3.6687 -0.0489 2.6491 H 0 0 0 0 0 0 1 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 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 38 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 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 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 17 38 2 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04594809 > 2_S_20_4_1_3 > 78.0018 > 0.000108223 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC04594809-2557 $$$$ ZINC04596987 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7000 -6.1876 -1.3259 C 0 0 0 0 0 0 -2.3629 -5.5339 0.0271 C 0 0 0 0 0 0 -1.3099 -6.3720 0.7754 C 0 0 0 0 0 0 -3.6462 -5.4897 0.8798 C 0 0 0 0 0 0 -1.8306 -4.1303 -0.2022 C 0 0 0 0 0 0 -2.3664 -2.8859 0.2524 C 0 0 0 0 0 0 -1.4885 -1.9647 -0.2371 C 0 0 0 0 0 0 -0.5176 -2.6292 -0.9465 N 0 0 0 0 0 0 0.2286 -2.2121 -1.4834 H 0 0 0 0 0 0 -0.7197 -3.9614 -0.9217 N 0 0 0 0 0 0 -1.5869 -0.5015 -0.0368 C 0 0 0 0 0 0 -2.6628 0.0242 0.2469 O 0 0 0 0 0 0 -0.4306 0.1757 -0.1206 N 0 0 0 0 0 0 -0.3255 1.5213 0.0051 N 0 0 0 0 0 0 0.8545 2.0283 -0.0290 C 0 0 0 0 0 0 1.1092 3.4430 0.0890 C 0 0 0 0 0 0 2.3250 4.0791 0.0688 C 0 0 0 0 0 0 2.2190 5.4949 0.2109 C 0 0 0 0 0 0 0.9226 5.9206 0.3377 C 0 0 0 0 0 0 -0.1991 4.5875 0.2856 S 0 0 0 0 0 0 -1.8147 -6.2665 -1.9580 H 0 0 0 0 0 0 -3.1021 -7.1924 -1.1977 H 0 0 0 0 0 0 -3.4373 -5.5996 -1.8733 H 0 0 0 0 0 0 -1.0525 -5.9166 1.7321 H 0 0 0 0 0 0 -1.6668 -7.3830 0.9716 H 0 0 0 0 0 0 -0.3887 -6.4559 0.1976 H 0 0 0 0 0 0 -4.4290 -4.9094 0.3897 H 0 0 0 0 0 0 -4.0431 -6.4898 1.0549 H 0 0 0 0 0 0 -3.4606 -5.0368 1.8544 H 0 0 0 0 0 0 -3.2488 -2.6899 0.8436 H 0 0 0 0 0 0 0.4301 -0.3292 -0.2453 H 0 0 0 0 0 0 1.7328 1.3926 -0.1506 H 0 0 0 0 0 0 3.2796 3.5854 -0.0413 H 0 0 0 0 0 0 3.0853 6.1414 0.2152 H 0 0 0 0 0 0 0.5522 6.9289 0.4590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC04596987 > 9.70298 > 0.000117884 > 1 > ZINC04596987-2558 $$$$ ZINC04607984 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.9180 2.1506 -0.9980 C 0 0 0 0 0 0 -1.5608 2.5031 -0.4249 C 0 0 0 0 0 0 -1.2598 2.2138 0.9192 C 0 0 0 0 0 0 0.0036 2.5399 1.4464 C 0 0 0 0 0 0 0.9837 3.1663 0.6364 C 0 0 0 0 0 0 0.6743 3.4667 -0.7100 C 0 0 0 0 0 0 -0.5944 3.1271 -1.2375 C 0 0 0 0 0 0 1.7014 4.0808 -1.4732 N 0 0 0 0 0 0 1.6368 4.7668 -2.6246 C 0 0 0 0 0 0 0.6080 4.9619 -3.2700 O 0 0 0 0 0 0 2.9529 5.3698 -3.1242 C 0 0 0 0 0 0 3.6886 6.1688 -2.1419 N 0 0 0 0 0 0 3.5982 7.5439 -2.0797 C 0 0 0 0 0 0 4.3169 8.1342 -1.1252 C 0 0 0 0 0 0 5.2115 6.9792 -0.1590 S 0 0 0 0 0 0 4.5003 5.6225 -1.1513 C 0 0 0 0 0 0 4.6725 4.3606 -0.9859 N 0 0 0 0 0 0 2.2421 3.5143 1.0869 O 0 0 0 0 0 0 2.5795 3.2240 2.4344 C 0 0 0 0 0 0 -2.8272 1.8340 -2.0376 H 0 0 0 0 0 0 -3.3835 1.3388 -0.4386 H 0 0 0 0 0 0 -3.5778 3.0178 -0.9605 H 0 0 0 0 0 0 -1.9950 1.7381 1.5520 H 0 0 0 0 0 0 0.1950 2.2976 2.4797 H 0 0 0 0 0 0 -0.8403 3.3324 -2.2683 H 0 0 0 0 0 0 2.6270 4.0568 -1.0497 H 0 0 0 0 0 0 3.5853 4.5547 -3.4792 H 0 0 0 0 0 0 2.7438 5.9794 -4.0038 H 0 0 0 0 0 0 2.9571 8.0353 -2.7981 H 0 0 0 0 0 0 4.3715 9.1934 -0.9229 H 0 0 0 0 0 0 5.2971 4.1976 -0.2064 H 0 0 0 0 0 0 2.5391 2.1523 2.6334 H 0 0 0 0 0 0 3.5991 3.5567 2.6280 H 0 0 0 0 0 0 1.9241 3.7481 3.1312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04607984 > -19.4924 > 6.47811e-05 > 1 > ZINC04607984-2559 $$$$ ZINC04622791 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.2838 2.1082 0.1003 C 0 0 0 0 0 0 -1.0874 3.4941 -0.0824 C 0 0 0 0 0 0 0.2168 4.0248 -0.1878 C 0 0 0 0 0 0 1.3418 3.1776 -0.1120 C 0 0 0 0 0 0 1.1177 1.7776 0.0734 C 0 0 0 0 0 0 -0.1767 1.2394 0.1794 C 0 0 0 0 0 0 2.3919 1.2416 0.1051 N 0 0 0 0 0 0 2.7066 0.2853 0.2165 H 0 0 0 0 0 0 3.2404 2.2687 -0.0506 C 0 0 0 0 0 0 2.6967 3.4727 -0.1889 N 0 0 0 0 0 0 4.6430 2.1137 -0.0715 N 0 0 0 0 0 0 5.3606 0.9851 0.0693 C 0 0 0 0 0 0 4.8543 -0.1324 0.1982 O 0 0 0 0 0 0 6.8324 1.1178 0.0084 C 0 0 0 0 0 0 7.7938 0.1546 -0.1613 C 0 0 0 0 0 0 9.1240 0.6724 -0.1478 C 0 0 0 0 0 0 9.1551 2.0310 0.0377 C 0 0 0 0 0 0 7.5560 2.6994 0.2167 S 0 0 0 0 0 0 10.3908 2.8674 0.0934 C 0 0 0 0 0 0 11.6505 2.0054 0.2984 C 0 0 0 0 0 0 11.6190 0.7320 -0.5721 C 0 0 0 0 0 0 10.3785 -0.1433 -0.2907 C 0 0 0 0 0 0 -2.2880 1.7130 0.1797 H 0 0 0 0 0 0 -1.9419 4.1543 -0.1421 H 0 0 0 0 0 0 0.3701 5.0833 -0.3275 H 0 0 0 0 0 0 -0.3219 0.1789 0.3191 H 0 0 0 0 0 0 5.1640 2.9671 -0.1957 H 0 0 0 0 0 0 7.5780 -0.8965 -0.2889 H 0 0 0 0 0 0 10.3109 3.6101 0.8880 H 0 0 0 0 0 0 10.4799 3.4231 -0.8407 H 0 0 0 0 0 0 11.7083 1.7053 1.3456 H 0 0 0 0 0 0 12.5467 2.5934 0.0975 H 0 0 0 0 0 0 12.5293 0.1473 -0.4359 H 0 0 0 0 0 0 11.6049 1.0352 -1.6200 H 0 0 0 0 0 0 10.5431 -0.7048 0.6296 H 0 0 0 0 0 0 10.2657 -0.8863 -1.0810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04622791 > -4.33277 > 0.00012435 > 1 > ZINC04622791-2560 $$$$ ZINC04627845 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.2817 0.4258 0.3786 C 0 0 0 0 0 0 -0.4622 1.1898 1.4917 C 0 0 0 0 0 0 -0.0490 0.6248 2.8650 C 0 0 0 0 0 0 -0.0079 2.6645 1.4341 C 0 0 0 0 0 0 -1.9807 1.0223 1.3033 C 0 0 0 0 0 0 -2.8481 2.1222 1.1025 C 0 0 0 0 0 0 -4.2312 1.9257 0.9329 C 0 0 0 0 0 0 -4.7775 0.6285 0.9597 C 0 0 0 0 0 0 -3.9316 -0.4864 1.1636 C 0 0 0 0 0 0 -2.5447 -0.2743 1.3305 C 0 0 0 0 0 0 -4.4846 -1.9107 1.1896 C 0 0 1 0 0 0 -5.5363 -1.8845 1.4761 H 0 0 0 0 0 0 -4.3879 -2.5780 -0.1787 C 0 0 0 0 0 0 -5.1351 -2.1225 -1.2798 C 0 0 0 0 0 0 -4.9989 -2.7840 -2.5104 C 0 0 0 0 0 0 -4.1241 -3.8801 -2.5910 C 0 0 0 0 0 0 -3.4223 -4.2687 -1.4379 C 0 0 0 0 0 0 -3.5468 -3.6408 -0.2526 N 0 0 0 0 0 0 -3.8294 -2.7285 2.1358 O 0 0 0 0 0 0 -6.1234 0.4745 0.7837 O 0 0 0 0 0 0 0.0735 -0.6439 0.4038 H 0 0 0 0 0 0 1.3622 0.5420 0.4681 H 0 0 0 0 0 0 -0.0073 0.7897 -0.6080 H 0 0 0 0 0 0 1.0199 0.7467 3.0424 H 0 0 0 0 0 0 -0.5763 1.1330 3.6732 H 0 0 0 0 0 0 -0.2678 -0.4393 2.9550 H 0 0 0 0 0 0 -0.2441 3.1217 0.4725 H 0 0 0 0 0 0 -0.4751 3.2609 2.2186 H 0 0 0 0 0 0 1.0707 2.7514 1.5701 H 0 0 0 0 0 0 -2.4780 3.1347 1.0732 H 0 0 0 0 0 0 -4.8646 2.7865 0.7790 H 0 0 0 0 0 0 -1.9083 -1.1332 1.4825 H 0 0 0 0 0 0 -5.7957 -1.2735 -1.1765 H 0 0 0 0 0 0 -5.5552 -2.4567 -3.3766 H 0 0 0 0 0 0 -3.9911 -4.4156 -3.5191 H 0 0 0 0 0 0 -2.7433 -5.1081 -1.4673 H 0 0 0 0 0 0 -3.4502 -3.3904 1.5574 H 0 0 0 0 0 0 -6.5905 1.2958 0.7507 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 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 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 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 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 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04627845 > 11_S_19_13_9_12 > -35.3271 > 0.000153824 > 1 > 11_S_19_13_9_12 > 11_S_19_13_9_12 > ZINC04627845-2561 $$$$ ZINC04627846 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3358 1.7997 0.8126 C 0 0 0 0 0 0 -0.8377 1.9418 1.8060 C 0 0 0 0 0 0 -0.3379 1.4876 3.1916 C 0 0 0 0 0 0 -1.2250 3.4326 1.8649 C 0 0 0 0 0 0 -2.0669 1.1063 1.4055 C 0 0 0 0 0 0 -2.0896 0.2929 0.2475 C 0 0 0 0 0 0 -3.2306 -0.4641 -0.0782 C 0 0 0 0 0 0 -4.3733 -0.4241 0.7433 C 0 0 0 0 0 0 -4.3749 0.3866 1.9033 C 0 0 0 0 0 0 -3.2228 1.1378 2.2193 C 0 0 0 0 0 0 -5.5783 0.4618 2.8377 C 0 0 1 0 0 0 -6.4494 0.0359 2.3377 H 0 0 0 0 0 0 -5.3406 -0.3623 4.0956 C 0 0 0 0 0 0 -5.0002 0.2255 5.3299 C 0 0 0 0 0 0 -4.7829 -0.6084 6.4415 C 0 0 0 0 0 0 -4.9146 -1.9971 6.2748 C 0 0 0 0 0 0 -5.2360 -2.5711 5.1002 N 0 0 0 0 0 0 -5.4402 -1.7661 4.0374 C 0 0 0 0 0 0 -5.9214 1.8051 3.1255 O 0 0 0 0 0 0 -5.4616 -1.1752 0.4014 O 0 0 0 0 0 0 0.6843 0.7684 0.7453 H 0 0 0 0 0 0 1.1904 2.4029 1.1213 H 0 0 0 0 0 0 0.0589 2.1313 -0.1888 H 0 0 0 0 0 0 0.5484 2.0437 3.4987 H 0 0 0 0 0 0 -1.0893 1.6312 3.9680 H 0 0 0 0 0 0 -0.0755 0.4290 3.1865 H 0 0 0 0 0 0 -1.6030 3.7784 0.9021 H 0 0 0 0 0 0 -1.9987 3.6281 2.6073 H 0 0 0 0 0 0 -0.3696 4.0570 2.1247 H 0 0 0 0 0 0 -1.2388 0.2260 -0.4119 H 0 0 0 0 0 0 -3.2130 -1.0772 -0.9670 H 0 0 0 0 0 0 -3.2386 1.7417 3.1145 H 0 0 0 0 0 0 -4.9028 1.2968 5.4273 H 0 0 0 0 0 0 -4.5218 -0.1927 7.4029 H 0 0 0 0 0 0 -4.7559 -2.6658 7.1079 H 0 0 0 0 0 0 -5.6915 -2.2606 3.1105 H 0 0 0 0 0 0 -6.0906 2.2314 2.2986 H 0 0 0 0 0 0 -5.3203 -1.7177 -0.3602 H 0 0 0 0 0 0 1 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 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 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 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 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04627846 > 11_R_19_9_13_12 > -24.7839 > 9.86192e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC04627846-2562 $$$$ ZINC04627852 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.6337 5.9908 0.0934 C 0 0 0 0 0 0 -0.7811 5.9706 0.1445 C 0 0 0 0 0 0 -1.4658 4.7385 0.0984 C 0 0 0 0 0 0 -0.6765 3.5777 0.0068 C 0 0 0 0 0 0 0.7035 3.5461 -0.0426 C 0 0 0 0 0 0 1.3727 4.7861 0.0011 C 0 0 0 0 0 0 1.1993 2.2904 -0.1285 N 0 0 0 0 0 0 0.0578 1.5610 -0.1217 C 0 0 0 0 0 0 -1.0791 2.3072 -0.0607 N 0 0 0 0 0 0 -2.4988 1.9853 -0.0036 C 0 0 0 0 0 0 -3.3804 3.1507 -0.4822 C 0 0 0 0 0 0 -2.9634 4.4814 0.1650 C 0 0 0 0 0 0 0.0325 0.0669 -0.1875 C 0 0 0 0 0 0 -0.5725 -0.6326 1.3786 S 0 0 0 0 0 0 -0.2978 -2.3762 1.3298 C 0 0 0 0 0 0 -0.1270 -3.0604 0.1078 C 0 0 0 0 0 0 0.0873 -4.4525 0.1045 C 0 0 0 0 0 0 0.1291 -5.1636 1.3198 C 0 0 0 0 0 0 -0.0469 -4.4820 2.5396 C 0 0 0 0 0 0 -0.2613 -3.0904 2.5427 C 0 0 0 0 0 0 0.3335 -6.4862 1.3150 N 0 0 0 0 0 0 1.1577 6.9348 0.1289 H 0 0 0 0 0 0 -1.3334 6.8959 0.2222 H 0 0 0 0 0 0 2.4514 4.8095 -0.0347 H 0 0 0 0 0 0 -2.6889 1.0941 -0.6022 H 0 0 0 0 0 0 -2.7397 1.7323 1.0300 H 0 0 0 0 0 0 -3.2770 3.2413 -1.5645 H 0 0 0 0 0 0 -4.4333 2.9427 -0.2897 H 0 0 0 0 0 0 -3.4926 5.3098 -0.3064 H 0 0 0 0 0 0 -3.2517 4.4818 1.2167 H 0 0 0 0 0 0 -0.6044 -0.2455 -1.0143 H 0 0 0 0 0 0 1.0409 -0.2985 -0.3838 H 0 0 0 0 0 0 -0.1635 -2.5385 -0.8346 H 0 0 0 0 0 0 0.2157 -4.9652 -0.8374 H 0 0 0 0 0 0 -0.0204 -5.0141 3.4791 H 0 0 0 0 0 0 -0.3958 -2.5691 3.4789 H 0 0 0 0 0 0 0.4384 -7.0065 2.1742 H 0 0 0 0 0 0 0.5355 -6.9880 0.4624 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 12 1 0 0 0 3 4 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 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 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 1 0 0 0 13 31 1 0 0 0 13 32 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 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 > ZINC04627852 > 23.4226 > 7.49136e-05 > 1 > ZINC04627852-2563 $$$$ ZINC04632807 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6029 3.1706 1.0692 C 0 0 0 0 0 0 2.6271 3.7847 0.0434 C 0 0 0 0 0 0 1.2495 3.0573 -0.0275 C 0 0 2 0 0 0 0.7414 3.4194 -0.9235 H 0 0 0 0 0 0 0.3669 3.4494 1.1675 C 0 0 0 0 0 0 0.2121 4.9703 1.2147 C 0 0 0 0 0 0 1.5673 5.6976 1.2947 C 0 0 2 0 0 0 2.4642 5.1900 0.2832 O 0 0 0 0 0 0 2.2125 5.6192 2.6909 C 0 0 0 0 0 0 1.3809 7.1501 0.9368 C 0 0 0 0 0 0 2.0350 7.6790 -0.1094 N 0 0 0 0 0 0 2.6515 7.1128 -0.6714 H 0 0 0 0 0 0 1.6778 9.0096 -0.1933 C 0 0 0 0 0 0 2.0163 10.0673 -1.0550 C 0 0 0 0 0 0 1.4411 11.3353 -0.8343 C 0 0 0 0 0 0 0.5418 11.5294 0.2365 C 0 0 0 0 0 0 0.2101 10.4584 1.0951 C 0 0 0 0 0 0 0.7720 9.1809 0.8949 C 0 0 0 0 0 0 0.5958 8.0014 1.5991 N 0 0 0 0 0 0 1.3582 1.5206 -0.1640 C 0 0 0 0 0 0 0.0897 0.9576 -0.4402 O 0 0 0 0 0 0 3.3113 3.7840 -1.3361 C 0 0 0 0 0 0 4.0051 2.2223 0.7122 H 0 0 0 0 0 0 4.4516 3.8317 1.2473 H 0 0 0 0 0 0 3.1348 2.9588 2.0268 H 0 0 0 0 0 0 -0.6195 2.9944 1.0717 H 0 0 0 0 0 0 0.7856 3.0752 2.1006 H 0 0 0 0 0 0 -0.3082 5.2888 0.3099 H 0 0 0 0 0 0 -0.4270 5.2716 2.0456 H 0 0 0 0 0 0 2.2975 4.6067 3.0706 H 0 0 0 0 0 0 3.2053 6.0687 2.6849 H 0 0 0 0 0 0 1.6133 6.1677 3.4185 H 0 0 0 0 0 0 2.7042 9.9124 -1.8717 H 0 0 0 0 0 0 1.6881 12.1626 -1.4861 H 0 0 0 0 0 0 0.1035 12.5042 0.4008 H 0 0 0 0 0 0 -0.4764 10.5998 1.9146 H 0 0 0 0 0 0 1.7563 1.0756 0.7488 H 0 0 0 0 0 0 2.0324 1.2472 -0.9754 H 0 0 0 0 0 0 0.1745 0.0183 -0.5141 H 0 0 0 0 0 0 2.6732 4.2389 -2.0946 H 0 0 0 0 0 0 4.2411 4.3534 -1.3124 H 0 0 0 0 0 0 3.5595 2.7790 -1.6754 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 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 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 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 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04632807 > 3_R_2_20_5_4 > 7_R_8_10_6_9 > -2.81635 > 0.00011979 > 1 > 3_R_2_20_5_4 > 7_R_8_10_6_9 > 3_R_2_20_5_4 > 7_R_8_10_6_9 > ZINC04632807-2564 $$$$ ZINC04633682 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2805 3.1977 1.5116 C 0 0 0 0 0 0 2.2821 4.0019 0.3515 C 0 0 0 0 0 0 1.2430 3.8908 -0.5982 C 0 0 0 0 0 0 0.1893 2.9747 -0.4006 C 0 0 0 0 0 0 0.2102 2.1726 0.7795 C 0 0 0 0 0 0 1.2388 2.2742 1.7324 C 0 0 0 0 0 0 -0.9315 1.4053 0.6681 N 0 0 0 0 0 0 -1.3292 0.7040 1.2730 H 0 0 0 0 0 0 -1.5345 1.7551 -0.4748 C 0 0 0 0 0 0 -0.9197 2.6980 -1.1823 N 0 0 0 0 0 0 -3.0373 0.9726 -0.9283 S 0 0 0 0 0 0 -3.3580 -0.0974 0.3812 N 0 0 1 0 0 0 -4.4336 0.2409 1.2991 C 0 0 0 0 0 0 -4.0997 1.5170 2.1004 C 0 0 0 0 0 0 -5.1905 1.8224 3.1392 C 0 0 0 0 0 0 -5.4189 0.6277 4.0784 C 0 0 0 0 0 0 -5.7481 -0.6455 3.2830 C 0 0 0 0 0 0 -4.6563 -0.9526 2.2456 C 0 0 0 0 0 0 3.0824 3.2920 2.2321 H 0 0 0 0 0 0 3.0847 4.7084 0.1884 H 0 0 0 0 0 0 1.2410 4.5043 -1.4857 H 0 0 0 0 0 0 1.2347 1.6577 2.6184 H 0 0 0 0 0 0 -3.4926 -1.0487 0.0678 H 0 0 0 0 0 0 -5.3438 0.4025 0.7185 H 0 0 0 0 0 0 -3.1431 1.4009 2.6110 H 0 0 0 0 0 0 -3.9937 2.3739 1.4340 H 0 0 0 0 0 0 -6.1217 2.0692 2.6273 H 0 0 0 0 0 0 -4.9153 2.7045 3.7186 H 0 0 0 0 0 0 -6.2277 0.8512 4.7753 H 0 0 0 0 0 0 -4.5274 0.4617 4.6849 H 0 0 0 0 0 0 -6.7076 -0.5238 2.7781 H 0 0 0 0 0 0 -5.8633 -1.4900 3.9634 H 0 0 0 0 0 0 -4.9375 -1.8392 1.6756 H 0 0 0 0 0 0 -3.7281 -1.1988 2.7638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04633682 > -14.6327 > 0.00015531 > 1 > 12_R_11_13_23 > 12_R_11_13_23 > ZINC04633682-2565 $$$$ ZINC04633728 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0852 -2.3637 2.7332 C 0 0 0 0 0 0 0.0079 -1.8424 1.3133 C 0 0 0 0 0 0 0.1644 -2.7226 0.2283 C 0 0 0 0 0 0 0.0858 -2.2498 -1.0981 C 0 0 0 0 0 0 -0.1561 -0.8687 -1.3477 C 0 0 0 0 0 0 -0.3058 0.0201 -0.2435 C 0 0 0 0 0 0 -0.2282 -0.4773 1.0740 C 0 0 0 0 0 0 -0.5462 1.5136 -0.4264 C 0 0 0 0 0 0 -0.2292 -0.3605 -2.7563 C 0 0 0 0 0 0 0.7655 -0.4056 -3.4903 O 0 0 0 0 0 0 -1.5482 0.2001 -3.2207 C 0 0 0 0 0 0 -1.6558 1.2359 -4.2010 C 0 0 0 0 0 0 -2.9648 1.6715 -4.5411 C 0 0 0 0 0 0 -3.1960 2.7038 -5.4848 C 0 0 0 0 0 0 -4.5078 3.1068 -5.7977 C 0 0 0 0 0 0 -5.6000 2.4835 -5.1696 C 0 0 0 0 0 0 -5.3757 1.4615 -4.2283 C 0 0 0 0 0 0 -4.0692 1.0449 -3.9011 C 0 0 0 0 0 0 -3.8852 0.0651 -2.9909 N 0 0 0 0 0 0 -2.6587 -0.3436 -2.6601 N 0 0 0 0 0 0 -0.5807 1.8104 -4.7959 N 0 0 0 0 0 0 0.2497 -3.2569 -2.2286 C 0 0 0 0 0 0 -0.9052 -2.6634 3.0767 H 0 0 0 0 0 0 0.7474 -3.2276 2.7958 H 0 0 0 0 0 0 0.4671 -1.5983 3.4092 H 0 0 0 0 0 0 0.3414 -3.7716 0.4182 H 0 0 0 0 0 0 -0.3502 0.1936 1.9123 H 0 0 0 0 0 0 0.1500 1.9446 -1.1466 H 0 0 0 0 0 0 -1.5656 1.6976 -0.7679 H 0 0 0 0 0 0 -0.4128 2.0526 0.5120 H 0 0 0 0 0 0 -2.3746 3.2037 -5.9739 H 0 0 0 0 0 0 -4.6752 3.8956 -6.5176 H 0 0 0 0 0 0 -6.6093 2.7887 -5.4051 H 0 0 0 0 0 0 -6.2158 0.9856 -3.7441 H 0 0 0 0 0 0 0.3067 1.3195 -4.7283 H 0 0 0 0 0 0 -0.7140 2.2931 -5.6716 H 0 0 0 0 0 0 -0.6164 -3.2395 -2.8911 H 0 0 0 0 0 0 1.1429 -3.0359 -2.8140 H 0 0 0 0 0 0 0.3489 -4.2733 -1.8469 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 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 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 18 1 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 2 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04633728 > 111.456 > 6.969e-05 > 1 > ZINC04633728-2566 $$$$ ZINC04639931 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -8.6718 -3.8040 -3.9086 C 0 0 0 0 0 0 -7.3240 -3.1516 -3.8394 C 0 0 0 0 0 0 -6.8790 -2.7964 -2.6829 N 0 0 0 0 0 0 -5.6776 -2.1694 -2.6075 N 0 0 0 0 0 0 -5.0936 -1.7601 -1.4724 C 0 0 0 0 0 0 -5.6308 -1.8349 -0.3675 O 0 0 0 0 0 0 -3.7539 -1.1472 -1.6273 C 0 0 0 0 0 0 -3.1296 -0.3759 -0.6914 C 0 0 0 0 0 0 -1.8945 -0.0407 -1.3208 C 0 0 0 0 0 0 -1.7767 -0.5698 -2.5354 N 0 0 0 0 0 0 -2.9233 -1.2557 -2.7192 N 0 0 0 0 0 0 -3.0903 -1.8019 -3.5519 H 0 0 0 0 0 0 -0.7741 0.7965 -0.7769 C 0 0 0 0 0 0 0.5332 0.1582 -0.3730 C 0 0 0 0 0 0 -0.3886 0.7223 0.6821 C 0 0 0 0 0 0 -6.5918 -2.9562 -5.0739 C 0 0 0 0 0 0 -6.9131 -2.1363 -6.1251 C 0 0 0 0 0 0 -5.9583 -2.1899 -7.1839 C 0 0 0 0 0 0 -4.9295 -3.0595 -6.9291 C 0 0 0 0 0 0 -5.1178 -3.8433 -5.3842 S 0 0 0 0 0 0 -9.4632 -3.0581 -3.8357 H 0 0 0 0 0 0 -8.8021 -4.3466 -4.8452 H 0 0 0 0 0 0 -8.8031 -4.5150 -3.0921 H 0 0 0 0 0 0 -5.2259 -2.0113 -3.4928 H 0 0 0 0 0 0 -3.5024 -0.1004 0.2844 H 0 0 0 0 0 0 -0.7291 1.7697 -1.2617 H 0 0 0 0 0 0 0.6040 -0.9245 -0.4592 H 0 0 0 0 0 0 1.4456 0.7059 -0.5979 H 0 0 0 0 0 0 -0.9229 0.0128 1.3111 H 0 0 0 0 0 0 -0.0926 1.6486 1.1695 H 0 0 0 0 0 0 -7.7868 -1.5012 -6.1663 H 0 0 0 0 0 0 -6.0614 -1.5989 -8.0835 H 0 0 0 0 0 0 -4.0825 -3.2989 -7.5583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC04639931 > 15.1745 > 7.21548e-05 > 1 > ZINC04639931-2567 $$$$