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221 17631425939607443856 21599406 157 11819277707710629464 23522609 53 17824571641922708348 2748736 6 13254793539146647674 2838139 119 11815602091888786316 3504750 166 18341327872432338038 3886686 26 18122638149658088967 397638 26 18129386986462846272 397830 11 18273206518165295792 4169191 19 14261052313163979482 4330586 98 13046241476462073666 4366758 6 18046903784954003597 445580 182 18340483379352096936 44880568 143 8574422159035755202 474113 269 18262231257268644055 484985 159 18041266708605817671 4938544 92 18342171112267838144 5104073 3 18410569613856490872 6009941 240 18129938971775723648 60111433 81 15891658443312123304 6201320 77 14346935036849303224 6636798 310 18338795735797348962 6691757 9 18338799997075228889 9896288 288 18341895151849638015 999808 66 16733272231917998168 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 717.22 20.92 5.07 2.49 51.37 1.67 -1.21 -10.56 14.35 -13.2 1.7 0.13 0.43 -2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1501.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 413.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 90 56 18 15 10 100 36 48 32 93 63 49 8 46 104 9 71 54 76 11 25 97 29 72 28 61 17 22 30 43 34 105 21 16 41 103 99 42 95 91 69 31 64 96 52 60 39 38 74 81 33 26 88 12 106 98 55 50 68 59 89 27 73 75 20 4 67 1 70 19 53 77 5 94 92 23 7 62 6 84 51 57 79 86 45 24 35 3 107 14 85 66 101 78 58 47 102 82 80 83 13 37 44 40 65 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.11 10 0.28 11 0.36 12 0.27 13 0.36 15 -0.01 16 0.08 17 0.28 19 0.41 2 1.45 20 -0.15 21 0.27 22 -0.15 23 -0.14 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.65 5 -0.65 54 0.15 58 0.15 59 0.15 6 -0.68 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.85 8 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 6 15 16 20 22 24 25 rings 6 23 26 27 28 29 30 rings 6 31 32 33 34 35 36 rings 36 3 3 0 0 0 0 0 1 1