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18131074796951139089 21344244 78 18265037069129270954 22122407 14 18271261495091412257 23559900 14 18341335586583725003 24771293 8 17988346144588175642 3178227 256 18337668732527464544 376196 1 17695347371417311228 3882209 13 18339349760893392241 4058900 60 17832416880165701244 4073 2 18115593806487237179 44880568 143 12175633837637202595 58902169 19 17847061095669156733 6086070 43 18409175428126712963 6697151 62 18411691093618922099 70251023 43 18129113229906155590 9658208 31 17604436314069712803 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 18.77 6.08 1.74 54.61 11.33 0.09 -10.28 -1.4 -13.22 -3.37 -1.79 -1.69 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1518.421 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 18 15 31 36 30 26 37 9 34 27 35 19 20 11 12 22 33 25 29 21 10 16 28 4 23 14 32 7 5 8 17 13 6 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.68 10 0.27 11 0.22 12 0.22 13 -0.16 14 -0.19 15 0.45 16 0.37 17 -0.33 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.51 60 0.4 61 0.15 62 0.15 66 0.15 67 0.15 7 0.05 8 -0.55 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 6 9 11 12 rings 5 7 13 17 20 21 rings 6 20 21 24 26 27 28 rings 6 29 30 31 33 34 35 rings 6 5 9 10 13 15 17 rings 36 1 1 0 0 0 0 0 1 2