52091302 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 7 7 7 7 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 20 22 22 23 24 25 25 26 26 27 15 18 19 20 23 43 18 24 19 26 21 23 21 24 8 9 10 11 13 14 28 29 30 31 32 33 34 35 36 15 16 17 16 37 17 38 39 40 41 42 20 22 21 25 44 45 46 27 47 27 48 49 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.3553 1.4978 1.4949 1.8951 1.652 1.6515 -4.9711 -3.5696 -5.2347 -6.035 -5.1718 -1.0251 -3.25 -2.617 0.3354 -1.9778 -1.3447 1.4544 2.3166 1.5122 1.6086 3.6354 1.5835 1.5899 4.5826 2.8441 4.1875 -6.2153 -5.2228 -4.4772 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Scientific Software 2019.06.18 96.6228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17181704994914734024 10930396 42 18117813609432689858 11578080 2 13845681000402356886 11582403 64 15838155666548783856 12156800 1 17258539580412669597 12166972 35 18272089379395578999 12617007 42 18113899342745397606 12633257 1 15287298060231644161 12788726 201 17972603191289283210 13004483 165 18126277546115279666 13134695 92 18342178851703498856 13149001 5 17968676993758422138 13681431 1 18335435564439469954 13726171 33 14708045441667454791 13911987 19 17970658266984258558 14170010 4 18411979191129326322 14556957 393 17682154030901047854 15210252 30 17604437262898236772 16988056 13 18335691737337234981 17349148 13 17060619980200500023 17357779 13 18263921042808532550 1813 80 18336834074278779458 18335252 114 18196924488858291877 21285901 2 18262515867307223518 21641784 216 17974032582354297566 21860390 5 18260821631177733695 23419403 2 18197756861693310352 23559900 14 18410569596455108395 238 59 18196670702422213491 249057 3 18269553850295738575 25222932 49 16339735253173907807 283562 15 18048322146236916202 3052486 1 16952510413041240612 340366 18 18413668011289472311 44802255 64 16526147610225556924 46194498 28 18187086178359646295 474 4 17750220577928473705 5081480 168 18186517679234385661 5281201 14 18335419067612549655 54076057 255 16951134958902998125 6287921 2 18263356044546166375 6443956 14 18413106139324738930 6823239 73 16805331028203591677 7471813 234 18202284675702548777 81228 2 17900843552096377226 9971528 1 18342451517628601490 9981440 41 17694207177262917296 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 525.76 10.03 4.16 1.94 14.57 2.21 0.22 -6.01 3.06 -6.43 1.06 0.09 1.17 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1153.248 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.3 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 86 35 9 83 28 30 90 46 87 62 88 92 42 61 47 53 10 33 27 34 89 57 48 65 54 7 16 72 20 85 77 25 13 19 56 18 84 71 59 52 79 12 70 41 91 11 29 51 75 64 81 60 80 24 76 73 68 78 36 14 2 39 63 6 21 15 17 66 5 45 58 22 38 37 49 3 26 55 8 74 40 69 4 44 82 50 32 43 31 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 12 -0.14 13 -0.15 14 -0.15 15 0.51 16 -0.15 17 -0.15 18 0.41 19 0.41 2 0.03 20 -0.15 21 0.48 22 -0.15 23 0.04 24 0.47 25 -0.15 26 0.16 27 -0.15 3 -0.62 37 0.15 38 0.15 4 -0.62 41 0.15 42 0.15 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 0.14 8 -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 10 1 2 donor 1 4 acceptor 3 1 3 18 cation 3 2 5 23 cation 3 3 6 24 cation 4 7 9 10 11 hydrophobe 5 2 5 20 21 23 rings 6 3 6 18 20 21 24 rings 6 4 19 22 25 26 27 rings 6 8 12 13 14 16 17 rings 27 0 0 0 0 0 0 0 1 4