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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -2.564 -3.2868 3.621 4.6777 1.7074 -2.0096 0.1407 0.3536 0.5443 1.4759 -0.997 0.6605 -1.8209 -0.3778 1.8537 -3.105 -4.0982 1.497 2.6999 -2.2988 -3.658 -5.4916 3.199 2.5899 -4.6852 -6.5156 2.422 -6.0762 4.1329 3.7487 3.732 3.7058 4.2223 -0.2339 0.7788 2.3339 1.1535 -0.9415 -1.2946 -2.3649 -0.3901 -4.1912 -3.2322 -1.5584 -2.6858 -3.5173 -5.4831 -5.8115 3.5275 1.6279 2.6156 -4.3745 -4.7196 -6.656 -7.4859 -6.7986 -6.075 2.0599 5.1688 -2.873 3.695 4.6949 3.7873 4.5424 2.7757 3.8428 3.4954 5.0906 -3.37 2.1488 3.5453 -3.9257 2.3777 0.2188 -2.6608 0.8566 1.9241 1.5538 0.9138 -0.5916 -1.2451 -1.4851 -1.213 0.9489 0.2053 -2.5234 3.2778 -2.0426 0.2535 0.8074 -0.8232 3.9332 -0.4062 0.1438 -3.4569 0.1926 -1.7478 -3.0451 4.9132 5.5614 -5.2395 2.6903 1.5495 0.9441 2.1476 0.3995 1.9489 -1.5742 -3.502 -0.8328 -1.6266 -2.0585 -0.2338 1.2972 1.8839 0.7026 0.1831 4.4537 3.1547 -0.292 -1.4829 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18192165995252469724 25025965 108 16482524237602693180 4015057 19 18338805515490805219 4017518 198 18128814326437369416 4394409 98 18118991280870257868 4616759 239 10814478131684439854 46194498 28 18334842919056037661 5081480 168 18336261237347547277 57527358 35 14327817059372513883 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 11.49 7.04 2.17 14.64 3.4 0.58 0.18 8.12 -16.94 3.88 1.44 0.56 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1376.724 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 31 30 15 22 29 34 38 23 35 13 9 39 27 37 2 24 8 20 32 25 36 11 28 17 26 19 14 7 16 4 18 21 6 3 10 12 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.57 17 0.06 18 -0.15 19 0.57 2 -0.57 20 0.28 23 -0.15 24 0.06 27 -0.15 29 -0.15 3 -0.57 30 0.08 33 0.28 4 -0.36 41 0.27 49 0.15 5 -0.51 58 0.15 59 0.15 6 -0.66 60 0.4 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 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 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 15 18 rings 6 15 18 23 27 29 30 rings 6 17 21 22 25 26 28 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1