71181208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 13 14 14 15 15 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 7 13 12 13 12 21 33 23 25 7 10 12 8 9 11 8 26 14 15 11 27 28 19 17 29 18 30 17 18 20 31 32 22 23 34 35 36 38 39 40 24 37 41 25 42 43 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.2883 2.7674 1.9068 5.9424 0.3708 -2.1923 0.2221 -1.0715 -3.5206 -0.7512 -2.0323 1.6783 2.5028 -3.751 -4.5708 -6.0815 -5.0314 -5.8513 3.6394 -7.4503 3.0616 3.5679 4.8389 4.6823 5.8351 -1.173 -0.6613 -2.871 -2.9727 -4.4333 -5.2008 -6.6607 1.2985 -8.0069 -7.4081 -8.0048 2.6611 3.1512 2.9902 3.9754 4.9704 4.6504 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5104073 3 18186521003687038619 5385378 56 18408039594054621896 550186 72 16249406172569428316 59682541 35 18187940508417896937 59682541 52 17489038080340420476 59755656 215 18410299086381750204 633830 44 18270676580152603364 6697151 62 17321234859227268195 67856867 119 18340197505869958923 7288768 16 18040433334568996731 77188 2 17833830470094155150 9981440 41 18264768933772355554 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 494.56 16.01 3.82 0.71 12.8 2.57 -0.02 -14.83 -2.22 -5.31 0.34 0.03 -0.06 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.849 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 3 8 5 6 7 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.62 10 -0.15 11 -0.15 12 0.41 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 2 -0.62 20 0.14 21 0.37 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.4 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 7 0.31 8 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 donor 1 4 acceptor 3 1 2 13 cation 3 2 3 12 cation 6 1 2 5 7 12 13 rings 6 4 19 22 23 24 25 rings 6 5 6 7 8 10 11 rings 6 9 14 15 16 17 18 rings 25 0 0 0 0 0 0 0 1 3