67521363 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 9 9 9 8 8 8 7 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 2 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 14 21 20 31 20 10 19 9 10 22 23 11 13 12 14 24 17 20 15 25 16 16 26 27 18 28 19 29 30 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 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 -2.7551 -2.3313 -4.3842 -3.3699 2.1112 3.2388 1.7144 1.2564 -0.0498 1.8679 -1.1122 2.5324 -0.2093 -2.334 -1.4311 -2.4936 3.0744 2.9371 2.2544 2.6756 -3.1922 1.9799 1.0855 -0.9996 0.6086 -1.5553 -3.4428 3.6085 3.3518 2.1199 2.2111 2.3119 1.0957 1.6594 0.1087 -1.1174 -2.0728 1.5503 -0.8334 -1.267 0.3645 -0.366 0.2077 -2.5731 -0.771 -2.9781 -2.0772 1.3408 2.5785 2.6292 -1.0881 1.2973 -1.6554 -0.5719 0.6479 -3.2867 -3.9948 -2.3983 1.274 3.475 3.5704 -1.9957 -0.3219 1.4741 0.9805 -0.3086 2.2209 0.494 -1.4997 -1.5672 -0.9934 -0.8687 -0.9191 0.337 -0.5302 -0.3818 0.0074 0.0814 0.9336 0.3149 -0.8898 0.9825 0.454 -1.6122 -2.6213 -1.294 -0.5815 0.3684 0.5015 1.8778 0.7612 -1.4126 2.6463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04064B5300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.5424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16482504643021941942 10382601 240 17968364728667230448 11640471 11 18264485251145166908 12156800 1 14247651584765097009 12202030 40 13623520285931322199 12403260 363 18341320116227303279 12633257 1 18263629710998000194 13140716 1 18411142415815561999 13583140 156 17603588547633392289 13764800 53 18128547156904516887 13965767 371 18334858277437308933 14178342 30 18190730032913593544 14223421 5 18262793107118911630 14251757 17 17698484127730643612 17093844 170 16895675364327372644 18981168 100 17773620327923218427 192875 21 18268972255330135989 201361 129 18263358256506863016 20510252 161 18126573550871140903 20715895 44 18191852458714627309 21330990 113 17692815887528284886 21427221 339 18334846221648160400 21524375 3 18272370832976509823 22749437 52 18343580716276146373 23493267 7 18199479920582575286 23559900 14 18201449047092558919 3084891 8 9863115713761468362 3797600 57 17832143101564305778 392239 28 17036693803751866856 474 4 18199749146555274131 6333272 397 18412830166396332711 7097593 13 18261662723382373410 7832392 63 18410290333132801554 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.76 6.4 3.33 1.43 1.92 0.1 -0.21 3.34 -1.76 0.71 -0.23 -0.7 -0.05 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 838.491 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 68 44 7 13 4 61 30 55 15 41 66 53 14 57 26 67 16 72 2 39 47 33 18 29 59 8 31 40 71 52 24 70 49 62 11 63 46 42 75 32 60 58 48 34 65 54 45 43 51 73 37 50 38 27 21 3 56 69 23 20 9 22 36 6 19 12 28 74 5 64 10 25 35 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.34 10 0.17 11 -0.15 12 0.09 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.34 20 0.63 21 1.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.5 4 -0.36 5 -0.65 6 -0.57 7 -0.62 8 0.29 9 -0.14 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 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 20 anion 6 7 10 12 17 18 19 rings 6 9 11 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 1