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18337958892518787758 543368 44 8286204951079114755 559249 180 18411135806135102623 59682541 35 10087630538546165661 59682541 52 14273727409962532586 59755656 215 18409727331903471679 6138700 20 18408604734373350907 636775 8 18128826249330368110 7970288 3 18410853231589462954 86090 222 16916248606031450838 8863177 126 18341613788404862170 960060 61 17968381238030866820 9965369 4 18343305860260380745 999808 66 17677065628642483675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 17.69 2.47 0.96 0.16 0.07 -0.07 -12.1 0.25 -1.39 -0.38 -1.18 0.29 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.278 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 28 24 27 16 18 13 17 3 14 22 25 8 4 6 23 11 9 20 21 7 10 15 26 5 12 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 -0.15 13 -0.15 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.28 25 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 5 0.44 6 -0.14 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 4 12 14 20 21 22 rings 6 6 10 11 16 17 18 rings 6 8 12 13 14 15 19 rings 23 1 0 1 0 0 0 0 1 2