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-0.072 1.5685 -0.8761 2.0946 0.8714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 033011D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.9965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 8862943887981556227 10391435 84 12535335814645468021 10666366 153 18341341019975681406 10670039 82 18336261259555709929 11135609 127 18130218380420042856 11719270 70 18130790057725897678 11724838 91 12967128316134620610 12082328 90 18342735248418275687 125118 31 18334298694627257084 12778500 126 17822286886518193274 13914758 101 18334012791581144219 14117953 113 18202009828614496830 14344974 52 18411133646694974375 14347424 109 18260544567961104456 14556957 393 16917083152763706873 14747282 305 16010420246154509208 15142383 8 18408323298425353050 15183329 4 18410579466141592323 15289351 153 18337665317711232515 15301273 46 10953456332498901307 15347591 1 18117283772901594530 15419008 145 18115015316925550216 15728490 51 10231750089649670537 16992727 255 17632569479276448407 1818759 1 11743833686836895789 18335252 98 10159701296057585288 19611394 137 17823714143311840347 20105231 36 11818994067469060232 20157964 124 18131075943776069278 20511986 3 17703784851528614302 20715895 44 18411422834045623620 21049683 271 9439400242255260946 21150785 3 14908179755204224051 21223535 225 18335976481422095309 21403212 168 18411414017121817666 21774942 28 18201443519432699321 21792934 111 18343576327552565922 21859007 373 18335698317253005812 23389318 12 12895063029303824609 24893992 56 17603589660462341499 2838139 119 18408882962676065165 2851757 15 18408323302900155747 3009799 131 18060139842560125859 34797466 226 13470414387671251946 3633792 109 18130512942219879779 4066623 53 16917348142854167121 4073 2 18114187492355150147 4098825 35 18412823582470112895 4144715 1 17534074230821315795 4325135 7 12319738077044172634 474113 269 18337954460038886474 4918590 53 18409459085637289555 5385378 56 17095518461880604555 5937810 71 17845659141267173593 6394761 36 16950282896945838144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 28.65 2.25 1.18 47.86 0.98 0.06 10.21 0.42 -0.24 0.23 -1.25 -0.19 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.41 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 63 16 75 23 76 81 62 42 12 50 68 34 32 61 47 45 21 48 15 73 74 9 37 5 84 28 36 86 46 57 26 40 35 70 53 14 17 4 27 52 54 64 3 67 19 56 25 39 66 80 77 59 51 38 78 43 82 72 13 31 85 7 20 22 69 6 83 44 29 41 30 55 8 18 58 2 60 79 10 24 11 49 71 65 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 13 0.27 14 0.3 15 0.54 16 0.09 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.9 40 0.36 45 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 6 7 8 9 10 11 12 rings 7 1 6 17 19 22 23 24 rings 28 0 0 0 0 0 0 0 1 4