57763887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 1 1 1 1 2 2 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 23 24 24 24 25 25 26 26 27 27 28 3 4 9 10 20 22 29 50 29 11 12 13 19 20 24 11 30 31 12 32 33 34 35 36 37 14 15 17 38 18 39 17 18 21 40 41 22 25 23 23 42 26 43 29 44 45 27 46 28 47 28 48 49 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 21 16 42 23 43 20 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7.9504 -3.7459 9.1564 8.0176 -3.6142 -4.456 4.8996 -3.9979 6.8984 6.9947 5.4751 5.5708 3.5224 2.6385 3.0345 0.7787 1.2667 1.6627 -5.2852 -3.0683 -0.6518 -5.3473 -1.6188 -3.6886 -6.4502 -6.574 -7.676 -7.7355 -3.9567 7.343 6.9165 7.0069 7.5059 5.455 4.897 5.0449 5.5672 2.9824 3.7085 0.6212 1.3013 -0.9299 -1.3465 -4.3038 -2.6512 -6.4373 -6.6287 -8.5936 -8.7001 -3.807 -0.2933 1.955 0.4457 -1.6529 -3.9449 -2.5555 0.1586 -0.3125 -0.2691 0.6803 -0.6965 0.1591 0.4116 -0.5403 1.6157 0.9158 -0.2882 1.8678 0.1664 0.5003 1.1787 1.4347 0.2355 -1.6135 -0.4984 2.0896 0.1509 1.4241 -2.7246 -0.9362 0.7532 1.7122 0.6453 -1.7436 -0.6232 0.7839 -0.8619 -1.4947 2.3757 -1.0519 2.8129 2.2241 -0.8116 -1.779 -1.6781 -1.4902 3.0802 -0.3438 1.9091 -4.6604 0.025 -0.6942 -0.2933 0.523 0.4058 -1.1827 -0.0271 0.3476 -1.4068 1.1655 -1.074 1.283 -0.0275 -0.5356 0.4803 -0.0278 -0.5358 0.48 0.2539 -0.1049 -0.0281 -0.3097 -0.1222 0.9028 0.6622 -0.4881 0.4862 -0.0799 -0.0776 -2.1514 -1.7997 0.7992 2.1321 -0.7481 -2.0035 2.0142 1.6849 -0.9246 0.8675 -0.9592 0.8783 0.0847 -0.198 1.7949 1.2415 1.1021 -0.9278 0.7937 -0.2071 -0.2369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0371682F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.2045 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18202278118015461792 10050765 1 18192996147526598940 10299344 5 17312823766566467568 10391435 84 18202280329818013970 10674148 151 18040152916017019584 10677351 14 18270963561240788892 11135926 11 18114733871892278471 11315181 36 17203891868774978369 11524674 6 17917991685640628231 11719270 70 18272089379680467870 12082328 90 7925642102275500330 12089408 11 17603305938643117948 12236239 1 16370727015400445037 12498461 61 18341325661009548363 12643181 29 18410011044125847403 13885169 127 18409449150613360433 14251764 18 17603585218363980888 14251764 46 18060420196561012549 14856354 85 16225774021550652601 15064986 266 18264494052335107123 15183329 4 15574432116121424520 15301273 46 18202281390622337800 15348495 7 18200306744510239072 15352257 5 18411419501694859982 15361156 5 18188500184683143485 15419008 47 18272926098938968752 15419008 91 18341313553454868008 15461852 350 16056873658977220173 15510794 2 18131635578463072782 17093844 174 18342737433738431731 19841028 212 18042683911092729354 21133410 171 17258719140290891275 21150785 3 13767926823498973632 21360443 120 17167861937441901299 21781055 127 18196680440147723885 22224240 67 15769771343274772932 23516275 137 17897176727683129634 23559900 14 18342734161147990865 249057 25 13038905577193012882 249057 3 18408040719573930453 3004659 81 18260550030299811080 335352 9 18410009944909580069 3383291 50 18410015464407136539 397830 11 18058440084036694976 4017518 198 18343018883494770919 4073 2 18335702801235656194 4403749 210 17916574492203327382 44802255 64 17022890234973412599 4625314 4 18411421722514432836 5265222 85 18261402203250153135 559249 180 18412544340865898487 58083652 198 15626219143902126466 59755656 215 18411984624531967999 59755656 520 16515404088672991715 6009941 240 18342739628192712035 9953998 17 18412259557972845297 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 571.07 27.42 2.45 1.01 26.94 2.23 0.03 -0.18 -0.92 -4.74 0.05 0.95 0.09 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1212.669 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 319.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 20 38 37 28 35 32 16 25 11 7 33 13 18 15 3 24 29 21 12 5 30 9 34 19 10 27 8 31 17 4 22 36 6 23 14 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.09 10 0.11 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 0.33 2 -0.08 20 0.33 21 -0.18 22 0.04 23 -0.11 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 6 -0.57 7 -0.84 8 -0.18 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 29 anion 5 2 8 19 20 22 rings 6 1 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 19 22 25 26 27 28 rings 29 0 0 0 1 1 0 0 1 1