60190951 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 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 13 45 14 18 24 33 8 10 14 11 15 18 18 22 48 9 11 34 10 12 35 13 36 37 38 16 17 39 40 15 41 42 19 43 20 44 21 46 21 47 23 24 25 26 27 28 49 29 30 50 30 51 31 32 52 53 54 55 56 57 58 59 60 61 62 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 11 9 34 2 1 9 8 10 12 35 1 1 10 5 9 13 36 1 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 51 52 53 54 55 56 57 58 59 60 61 62 2.4468 -1.8433 -2.6616 -7.024 -0.3639 -2.2567 -4.3762 0.0351 1.3798 0.9777 -0.9101 2.7062 1.0905 -1.6014 -2.7057 3.6351 2.9757 -3.0769 4.8336 4.1742 5.1031 -5.2274 6.331 -6.5345 -4.7463 7.3634 -7.3605 -5.5724 8.6293 -6.8794 9.7855 8.5249 -6.8517 0.0788 1.3471 1.361 -0.8995 -0.6599 0.7807 0.4911 -3.3005 -3.3401 3.4379 2.2643 2.4895 5.5479 4.37 -4.7657 -3.7322 -8.38 -5.1964 8.826 -7.522 10.7343 9.8783 9.6408 9.4535 7.7103 8.3267 -7.2225 -5.7949 -7.4293 4.4313 3.7865 -1.4015 0.1387 2.1484 0.6762 -0.3406 0.9478 1.6709 2.6485 0.7375 0.8883 4.1233 2.7096 1.8476 0.9327 0.1382 -0.4434 0.2269 -0.5675 -0.5234 -1.3948 -1.246 -1.1334 -2.704 -1.8534 -2.1815 -3.752 -2.5996 -3.4908 -1.6445 -3.6624 0.8862 0.0862 2.193 2.3943 1.5698 -0.1775 4.7243 4.4178 2.4722 1.5106 1.5136 0.0917 5.3859 0.2716 -1.1478 0.5912 -2.9638 -1.9858 -4.771 -3.1032 -4.3066 -2.1884 -0.8932 -1.1106 -4.2386 -4.3638 -3.2137 1.9004 0.9432 0.4353 0.051 1.0967 -1.766 0.2326 0.459 -0.821 -0.6069 -0.2478 -0.4752 0.6475 -1.4083 -0.3585 0.3508 0.5564 -0.0405 -1.3982 0.7862 -1.1101 -1.2931 0.8912 -0.1485 -0.1911 -0.0405 0.2198 -0.1958 0.0517 0.626 0.2105 0.1629 0.6215 0.4492 1.2541 1.4347 0.4308 -1.4489 1.6433 -2.122 -1.9523 1.2117 -0.5179 -0.7158 0.7853 -2.2951 1.6058 -0.1292 -2.1118 1.7898 -0.498 -0.4748 0.9473 0.2139 -0.7914 0.9394 0.5086 -0.3432 1.3955 1.3267 1.0411 2.2344 1.2633 1.7139 2.2478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670E700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.7042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18334011684387989354 10190206 1 12468636101629826870 10411042 1 18411418418962298200 10429389 143 12607409850208640683 11456790 92 17916043412020371987 11672396 167 18341045333237752271 117089 54 18340778044005270398 12013929 27 18113056022213380510 12107183 9 18341903983267685313 12166972 35 18040155132520382940 12422481 6 17131841992809476485 12895837 130 9943513129244612978 13248334 5 18049160265828451436 13673619 4 18113333124190177485 13690498 29 18040428859133771149 13782708 43 18189332536824294319 14068700 675 18411704296132541313 14347424 109 18058735852759693865 14420673 8 18409450319561824687 15347591 1 18408885144309500892 15350500 55 11600009842787054450 15773216 30 18117564136104651524 15803439 3 14273454782101571944 15927050 60 17549824829494622828 16120349 189 9367344842913121746 16120349 21 18411985741524177627 16990366 60 18409727387727763378 16992752 21 18412273822419228092 17686467 74 18341884183642647336 19246450 95 17917715669688643543 19303781 99 18339630226827023430 1979834 28 17131287838458272375 19841028 212 18333168371795467674 208703 8 18409726257877051090 23522609 53 18046380593375509629 23569943 247 18335986450052245459 23729398 52 18266178521567106348 25269216 80 18270134427069360630 3383291 50 18408881841595694786 406291 66 18261390036283783914 4107672 100 17603577496867156885 439807 62 18334296474218868438 4461854 278 17775002406368161262 5104073 3 17987244498810196281 54039377 194 18407761434930424478 5470011 282 17749111093671882910 57527293 21 17202751731109909988 6057620 51 18260834770754166662 6327066 14 9151175354902064786 636775 8 18411142403722490526 7970288 3 18411418410245659142 8863177 126 18192433198200788695 9896288 288 18057326089188365881 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 26.12 5.13 1.19 26.43 1.61 -0.18 -37.14 6.59 -0.59 1.69 -0.05 0.06 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1364.097 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 42 44 27 37 30 50 22 56 11 48 7 31 34 9 33 21 38 39 40 8 46 15 5 17 24 16 12 43 29 53 55 36 45 49 52 4 23 10 20 26 47 19 51 6 28 54 3 41 13 18 25 35 32 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4