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351380 3 18412266112293873303 4073 2 18044378464325968979 44062 13 18263641758587253725 46194498 28 17531246222395675973 465052 167 18343309170968503399 5104073 3 18272652303130999257 59755656 215 18410013278010059924 70251023 43 18338525144731665450 7064713 232 16558751213358739319 7970288 3 18339922602257190190 8863177 126 18115320002443573275 960060 61 17458065945412888894 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.5 14.37 3.36 1.24 19.04 1.97 -0.12 -12.47 1.26 -4.53 -0.34 0 -0.89 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 77 65 64 14 52 18 68 29 80 88 86 83 13 39 49 91 55 82 78 26 35 23 60 9 31 95 37 41 58 50 59 74 62 45 93 67 33 72 7 94 84 46 47 75 87 12 79 56 71 66 32 81 21 16 90 28 2 69 61 53 10 42 70 73 76 85 92 89 17 48 43 20 15 6 25 51 54 63 30 11 19 24 36 5 27 44 22 40 57 8 3 38 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.36 10 0.27 11 -0.3 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.42 18 -0.14 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.03 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 4 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 7 0.27 8 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 5 2 4 5 6 7 rings 5 3 8 9 11 12 rings 6 18 19 20 21 22 23 rings 6 9 12 13 14 15 16 rings 23 1 0 1 0 0 0 0 1 1