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18188778241214170187 5385378 56 18261390019135069602 543368 44 18342738516640305157 56633871 153 11241964901803220977 59682541 52 17059788732456594012 59755656 520 18410849997510400334 6034566 193 18044116736907583645 6058803 2 17984978194923522483 6327066 14 18337390547590219676 633830 44 18341612590251645710 636775 72 18054502780496730128 67856867 119 18266735784139042667 7288768 16 18186801413153487955 77188 2 17545319679564347942 7808743 9 18338796831514890160 7970288 3 9295294928150806888 960060 61 12391505399569282010 9981440 41 18335425698377871907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.18 15.99 3.38 0.97 2.23 3.02 -0.07 -16.62 -0.78 -2.04 0.31 -0.46 -0.28 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 5 8 10 2 7 4 9 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.14 11 -0.01 12 -0.15 13 -0.15 14 -0.15 16 0.04 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.15 3 -0.57 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 0.14 5 0.14 6 0.06 7 -0.09 8 -0.14 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 5 2 11 14 15 16 rings 6 15 16 20 21 22 23 rings 6 4 5 6 7 9 10 rings 6 8 12 13 17 18 19 rings 23 1 1 0 0 0 0 0 1 5