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-0.8662 -1.1565 -0.4698 -1.213 -0.4521 -0.0649 -0.823 1.0332 -0.0486 -0.8065 -0.4191 -1.3683 -1.8904 1.2328 -0.2361 -1.077 0.5795 1.8279 1.6863 1.7548 0.4506 2.2878 3.4141 2.1337 -0.2037 -0.7116 1.303 -1.4259 -0.7258 -1.292 -1.5275 2.6463 -1.6457 0.2263 -1.126 1.9466 1.2256 0.2359 0.253 -1.095 -0.4061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BE20A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17274834501518120431 10673678 19 18273217490904507502 10674148 151 17603875490662926062 11135609 127 18202556285645665524 11393246 34 9511463321266384957 11991303 11 17489581273671536823 12403259 415 18412269436835761851 12596602 18 16878231849387485793 12857493 111 17764874598057256758 13878862 14 18271232859884832876 14347329 18 18338233744280654267 14556957 393 16702030733942857953 14739800 52 18114452401294223505 18608769 82 18336555954610368083 19377110 9 15140680276221283255 19438510 23 18187363233719771721 20058555 10 18410858776197082949 20691028 202 18408606929523730101 20715895 44 18341611542880452920 21033648 144 18201445838583157271 21033648 29 18333734636619700483 21814621 53 18187374220252045978 21859007 373 18335697205236115524 23559900 14 18194962933659077503 23569914 2 17979874411491253937 2748736 6 18409722993396224141 2838139 119 18410852161603977783 3918712 181 18263915550353255509 44249763 50 17987788751905424599 465052 167 11530476732094642250 5104073 3 17676485038604386235 59682541 35 17968676921930608809 60123966 16 18060428988970751206 636775 8 8358271375686114728 7808743 9 18334857204328318607 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 573.09 19.73 3.97 1.43 14.76 2.69 -0.68 19.28 1.53 -1.62 -0.09 -1.04 -0.29 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.778 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.6 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 43 20 7 70 80 60 24 97 17 91 94 33 30 54 67 5 85 46 99 40 11 38 57 23 48 13 62 68 19 98 96 84 87 39 78 3 51 69 65 29 81 74 53 58 90 32 44 16 63 79 18 28 92 72 59 6 10 56 52 100 12 89 64 77 35 75 66 50 8 71 95 73 45 41 76 22 31 21 37 26 88 49 42 101 27 14 25 102 61 93 86 4 47 15 36 82 55 34 2 83 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 1.33 10 0.37 11 0.37 12 0.09 13 -0.03 14 0.27 16 -0.15 17 -0.15 18 0.28 19 0.2 2 -0.68 20 -0.15 21 0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.1 31 0.1 4 -0.65 43 0.15 44 0.15 46 0.15 49 0.15 5 -0.81 50 0.4 51 0.42 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.76 7 -0.06 8 -0.19 9 -0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 13 16 17 19 20 22 rings 6 23 24 25 27 28 29 rings 6 5 7 8 9 10 11 rings 29 3 2 1 0 0 0 0 1 1