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0.2642 1.4523 -0.24 1.9525 0.8692 0.5983 -1.5401 -2.1524 -1.759 0.4209 1.7138 0.4339 -2.3443 -1.9448 -1.926 -0.1397 -0.5282 1.1549 -1.4963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F55BF500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 101.5684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17044539884516118776 10693767 8 18202289087156591518 11069576 57 17915998270774939471 11370993 70 18194114355057044813 116883 192 17691125937923680462 121448 382 17840304750343609266 12160290 23 17259364674132403442 12553582 1 18050300162669110930 12730499 353 18263091066575769363 12788726 201 17253155229275010810 13004483 165 17471001489297361938 13009979 54 17773887397690635507 13083527 12 18191289508581598002 13140716 1 18192997247285750778 13583140 156 16807277244935823953 13681431 1 18263374598720248378 138480 1 18338233743848117690 13899415 180 18043796611667817054 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84936 182 18272089452051496336 9709674 26 18408325480116116139 9981440 41 18120648295240381457 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 7.87 4.39 1.2 8.9 0.56 -0.26 -0.03 -1.37 -5.46 -0.3 -0.06 0.12 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 963.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 5 7 3 6 8 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.14 15 0.14 16 0.14 17 0.08 2 -0.53 36 0.15 37 0.15 38 0.4 57 0.45 8 0.14 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 4 15 18 19 20 hydrophobe 4 16 21 22 23 hydrophobe 5 3 4 5 6 7 rings 6 10 11 12 13 14 17 rings 23 0 0 0 0 0 0 0 1 2