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17400667930097941836 508706 21 17984141449152257966 613672 6 18269536338743862574 6442390 28 16968009528805630057 6695519 79 16614217486366800427 6700243 42 17699044762717564190 7399639 24 18059558214690525674 9658208 31 17768806464596633576 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.37 10.62 7.27 2.08 0.99 12.54 -0.78 -18.84 -2.73 1.83 -1.35 0.72 0.55 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1378.426 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 13 8 25 24 4 14 12 16 22 21 15 5 10 19 26 23 20 9 17 11 3 6 2 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 19 0.3 2 0.37 20 0.3 27 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.66 8 -0.62 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 4 14 24 25 26 hydrophobe 5 6 9 10 11 12 rings 6 28 29 30 31 32 33 rings 6 7 19 20 21 22 23 rings 6 8 10 12 15 16 17 rings 33 2 2 0 0 0 0 0 1 1