4603738 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 18 18 19 19 20 21 16 17 8 8 16 21 28 17 21 29 11 11 12 14 13 16 17 18 15 22 15 23 19 24 25 20 26 20 27 30 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 12 9 22 15 13 25 3 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 6.2581 3.4806 1.3142 -3.7151 -1.8768 4.6686 3.6001 -2.9796 -2.6489 2.275 -3.412 -1.3458 1.0875 -3.0885 -0.163 3.5014 2.3177 -4.6404 -4.3168 -5.0927 4.7766 -1.3979 1.0245 -2.4957 -0.3004 -5.2756 -4.6692 5.5346 3.6818 -6.049 -0.779 1.4703 -1.2365 2.2112 2.0924 0.3803 -0.953 1.6242 -0.3243 0.1452 0.3806 0.1842 0.4209 -1.5357 -0.1002 0.7368 -0.741 -0.136 -2.0522 -1.3525 -0.4356 0.8196 1.0656 -2.0927 -0.7424 0.3768 -2.9993 0.7601 -1.5525 -1.7553 1.3859 -2.0646 1.2169 1.6465 0.4525 -0.4194 1.2 0.8193 -0.6423 -0.4813 0.2774 -1.1045 -1.0379 -1.1581 -0.5368 -1.0806 0.7129 0.6899 -0.7454 0.1785 0.6911 -1.9868 -1.9115 -1.8793 0.311 1.4077 -1.1435 -0.7915 2.0165 0.4995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00463F5A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.0428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17704063010985556135 10912923 1 18335145310328203204 11315181 36 18408879650628506233 11370993 144 15266798662448030143 11578080 2 18190153828850262405 11615757 297 18040432200533593324 12107183 9 17764027969455168770 12236239 1 18334294279363615694 12596602 18 18410005568068769760 12616971 3 18113341907334889925 13583140 156 17916566666582763004 13675066 3 16702587142386416508 13862211 1 17313372393669159242 14341114 328 18409740551116768537 14739800 52 18056192708229975496 14849402 71 18337669849883814448 15788980 27 17458339732545657542 15880784 105 17313106388520881803 17349148 13 17894628154202717738 17844677 252 17846499253247624104 18222031 100 17385992958987281274 18785283 64 16342563149629841368 19050596 39 18408605859369478133 19377110 9 18409168852721166768 200 152 17749104504574300207 20028762 73 18113611301133937898 20645477 56 16056875849030343029 20645477 70 16660638575022118518 21033648 29 16271929281215469321 21065198 48 18407762529819660436 21267235 1 17676486134074214610 21682296 61 17241877702166108218 21709351 56 17530955861394983862 22646028 1 18187642526552538686 2297311 6 17774458169090401261 23402539 116 18411974776013884647 23557571 272 17489041399901961068 23559900 14 13190341270810735462 312423 11 18334021596301050180 314194 84 17095797721144540754 474 4 17825677917453997316 5104073 3 18129105696264012409 573450 72 18412263930413056989 602551 16 17774436200138003646 9849439 229 17268362626318328065 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.6 13.27 1.77 1.52 7.61 0.38 -0.05 -3.71 3.46 -1.66 0.27 0.46 0.38 -2.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 847.073 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.38 10 0.03 11 0.13 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.5 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.57 30 0.15 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 10 16 17 21 rings 6 9 11 14 18 19 20 rings 21 0 0 0 1 0 1 0 1 5