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-0.6451 -0.556 -0.6076 0.5052 -0.9997 0.3428 -0.5944 -0.4159 -0.4543 -0.3651 -0.02 0.5555 -0.1698 0.4056 0.0429 -0.4865 1.2599 1.0889 -0.3205 -0.9745 0.1776 2.4545 1.8078 -0.3821 1.2625 0.5855 -1.0979 1.2917 -1.1504 -1.602 -0.1305 -1.7808 1.2887 0.8882 -1.3093 -0.6597 -0.3496 -0.4143 -0.2569 -0.1972 0.8364 -0.4537 0.5706 -0.0743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325677300000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.1403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11963390756777187822 10190206 1 18336272267229426284 10454371 7 18411709755790315964 10670039 82 18409727327292025512 10871710 139 18338515214852056209 11211813 163 18194693566880372662 11513181 2 18123761854936422222 12166972 35 17895192233373764198 12788726 201 18336820905602744450 13631057 29 18341049636177375304 13673619 4 17704349983003382904 13761468 95 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49 100 109 104 32 38 138 149 121 133 101 23 40 75 34 21 37 2 41 42 68 99 6 83 135 5 80 108 102 48 9 148 46 7 22 65 134 31 45 20 67 59 128 93 16 18 53 70 126 97 79 17 77 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.1 11 0.57 12 0.36 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.14 19 0.09 2 -0.57 20 0.54 21 0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 32 -0.15 4 -0.66 43 0.15 44 0.15 45 0.37 48 0.15 49 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.37 60 0.15 61 0.15 7 0.37 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 10 13 14 16 17 22 rings 6 18 19 24 25 26 27 rings 6 23 28 29 30 31 32 rings 6 3 4 6 7 8 9 rings 32 0 0 0 0 0 0 0 1 2