59458863 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 10 14 15 14 6 12 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 25 26 27 14 28 29 30 31 32 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 1.0952 -4.5741 -4.2348 1.9611 3.6906 2.3214 4.3872 3.7199 4.6655 -0.0217 -1.4598 0.6174 -2.3752 -3.8188 -5.974 5.4125 4.4252 3.8402 4.7477 3.1757 3.2639 5.6741 4.3126 4.7411 -1.7748 -1.5615 0.1471 -2.0638 -2.3162 -6.4584 -6.4056 -6.1391 -0.7046 -0.4956 0.1611 1.3136 -0.3849 0.1725 -0.6216 -1.7791 0.5524 0.5353 0.4407 1.5198 0.0164 -0.0849 -0.6412 -0.9893 0.3125 -1.3544 -2.1385 -2.5413 -1.7164 0.1276 0.7109 1.5339 1.4206 -0.2585 2.4177 -0.9632 0.745 -0.9715 0.3188 -1.3974 0.7848 -0.9442 1.241 -0.5789 -0.0885 -0.035 1.2985 -0.7982 -0.8755 0.3894 0.8283 -0.3349 -0.3197 0.1173 -0.6846 1.178 1.8709 1.902 -0.9253 -0.2297 -1.7933 -0.9339 -1.9013 -0.3929 1.2103 1.6681 -0.7131 -0.7014 -1.1368 -1.6074 -0.3857 0.0888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038B452F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.4056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17917999377430864537 11089746 13 11169911727233314382 11287383 113 16226055521384634417 11471102 20 17967533484516755080 12236239 1 18202004322207966425 12251169 10 13183016337189201825 12596602 18 14764347163129083543 12916748 109 13912324564472020533 13690532 89 18342175561784930287 13760787 5 17821737104470478920 14123238 8 18343302573845559989 14251717 144 18408324371803453018 14251752 14 18342452613810658237 14252887 29 18342177735317995986 14576447 43 18342737437775079102 14911166 2 17894632560459296704 15242439 84 16950279616155183121 15477762 27 18412547604697879300 15848700 24 18335141964706798644 17834072 33 18201435912992519669 18186145 218 17603870022404576137 18222031 100 18413671301233842436 200 152 18409727361810168817 20281475 54 18202005382795908528 20369508 70 17749100098133247784 20645477 70 18334013895419575782 212847 35 9583516521394409630 21503847 285 11458427920858821662 22224240 67 18201427109211649794 22485316 2 17489586744815701115 22646028 1 18201721743092292705 22854114 59 12175621767507092152 23402539 116 18131069307983076969 23402655 69 17675922097245751341 23557571 272 15194742115965631905 2871803 45 18040152885941230566 29717793 49 18342454838112919125 3060560 45 17822006519121175482 32948 21 16298660612247059717 4047638 21 11241974776417563998 42 15 17346883325322207723 465052 167 15267349509336507876 4990 188 17821729433574407659 522135 26 17240198833429472760 5374978 207 15339117935742104098 573450 72 17418379052207978155 59682541 52 17241585292113042427 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.82 12.02 1.25 1.12 12.12 0.01 -0.14 -3.46 2.24 -1.09 0.25 -0.15 -0.15 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 577.596 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 181.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 65 60 10 42 59 68 44 53 3 11 62 51 24 67 15 41 46 61 30 39 57 27 36 48 56 52 16 32 66 9 13 28 64 49 45 18 33 20 37 40 17 43 14 2 55 12 19 29 63 25 22 35 34 50 5 4 38 47 31 23 54 21 58 6 26 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 13 1 -0.08 10 -0.14 11 0.18 12 0.08 13 0.06 14 0.66 15 0.28 2 -0.43 27 0.15 3 -0.57 4 -0.57 5 0.18 6 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 1 4 acceptor 4 5 7 8 9 hydrophobe 5 1 4 6 10 12 rings 15 0 0 0 0 0 0 0 1 1