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0.8609 0.3353 1.0434 1.8196 1.5796 -1.8016 -1.3034 -0.7423 -1.9264 0.1822 -1.8907 0.6062 0.3338 -1.6014 -0.8394 0.6908 0.7317 -1.0406 -1.7161 -0.0272 -1.047 -0.9456 0.6265 -0.2419 -1.7692 1.2574 -1.3357 -1.7378 0.3216 1.916 0.1911 1.0819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396693200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17978509738121830890 10074138 170 17252832007158180730 10411042 1 18410294692192804418 10688039 33 18335984172885088626 10764073 3 17629178675743095568 10937287 8 17185315885927468005 116883 192 18339360739050735660 12156800 1 17839208232355902197 12173636 292 16826432021961027837 12293681 4 18260555489213709986 12403259 226 18261668289876143527 12788726 201 18262514789275642202 13004483 165 18338504292923984170 13134695 92 18338228374912248556 13140716 1 18339644442815065593 13540713 4 17770776811457544254 13583140 156 17972610050125403195 138480 1 14735917726286988665 140371 6 18337400348584509942 14363568 33 18192158311239907317 14466204 15 17833820952293516832 14790565 3 17617377724589432344 14866123 147 17473542452084791107 14955137 171 18410294747932381778 15081414 286 18340208595396324169 151778 21 17977673335736407469 15210252 30 18189626101522507460 15420108 30 17695607929839915752 1601671 61 18338801229287100933 16087824 20 18339081463620292889 18785283 64 18121223340306926315 20465049 17 17906195175076669069 20642791 105 18121489168902251184 20739085 24 18198368237149656795 21033648 29 17845916473483425843 21041028 32 18410007715404607614 21133410 127 17391340081813812301 21133410 90 17274526647807619017 21285901 2 17988090989139523830 21641784 216 18264507125820073948 21860390 5 18272093854661578111 22113638 7 18270676583899210583 22182313 1 17772183112430306422 23419403 2 17129548355408183176 23558518 356 17974860466837942090 23559900 14 18263919007722157915 4015057 19 18336819905714666643 58902169 19 18058996377413280727 6086070 43 18117249593937351727 6287921 2 17612876311268649429 6443956 14 18409450314343210774 7164475 11 18266465313042182388 9981440 41 16897071237182506145 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 9.65 5.8 1.05 9.43 8.89 0.03 -8.53 -0.88 -1.96 0.61 0.09 0.25 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 2 3 12 5 13 11 8 14 7 6 9 10 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.1 11 -0.14 12 0.63 13 -0.2 14 -0.2 15 0.1 16 0.28 17 -0.15 18 0.37 19 -0.15 2 -0.68 20 0.03 21 -0.15 22 -0.17 23 0.14 24 -0.29 26 0.14 3 -0.66 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.84 42 0.15 46 0.15 47 0.15 48 0.4 51 0.15 6 0.44 7 0.37 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 cation 5 3 5 6 8 9 rings 6 11 15 17 19 20 21 rings 6 22 23 24 25 26 27 rings 6 4 5 6 7 11 15 rings 27 3 3 0 0 0 0 0 1 1