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25 26 27 28 29 30 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 2.5163 -4.2834 -0.3022 -4.5169 -6.3783 2.6595 1.3652 2.9471 2.1528 -3.1433 -2.3248 -2.5183 -0.8458 -1.033 1.1239 -5.6238 1.9313 1.6952 -4.9605 -6.765 2.2095 -5.7018 3.0222 -8.0306 3.1816 3.301 -6.9769 -8.1285 3.6402 4.4733 2.7721 3.92 4.3902 4.5259 5.1169 3.4156 5.0687 1.5163 4.5881 -3.1031 -2.7134 -2.4115 -2.6225 -3.0456 -0.3344 -0.7268 -0.9371 -0.6778 1.2214 -7.013 1.87 -4.8301 -8.9138 -7.0852 -9.1055 3.5435 4.0211 4.8733 5.1138 6.0317 3.0166 5.5423 4.3462 5.835 1.5569 0.6508 1.3542 5.089 1.3669 1.4094 0.096 0.2664 1.0242 -2.0116 -1.1535 -2.6763 -2.147 -0.0372 1.244 -0.9348 0.9329 -1.1745 -0.1504 -0.0743 1.1339 -1.0865 0.9582 0.3946 2.1522 -0.7431 3.0801 0.2215 2.5516 -2.2947 -0.9314 -0.4544 4.3064 -1.6199 -3.2532 3.1622 4.9444 4.3806 -1.9034 -3.5368 -0.5864 -3.9942 -2.8619 -0.5771 1.8329 1.8818 -0.4944 -1.8964 1.8999 0.4427 -1.7521 -1.8106 -0.6622 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18408884022899984812 53794403 172 18411982489780650511 57527452 28 17203331066711842342 5912855 24 18058166314437502895 70251023 43 18340489958682799121 9831232 110 18271239410153545391 9962374 69 18339630192678410959 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 756 18.13 5.45 2.35 44.85 3.14 -0.59 2.54 8.43 -14.69 1.9 -0.54 -1.28 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1689.274 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 55 61 79 22 69 75 85 47 89 28 14 39 63 72 82 70 90 23 60 71 84 50 92 18 65 91 46 80 68 57 74 38 83 56 64 88 73 27 78 53 59 43 58 35 42 87 36 66 16 51 30 62 48 67 8 52 93 19 45 29 20 24 13 6 54 44 3 81 40 31 26 37 11 32 49 33 86 17 77 5 4 41 34 9 76 21 94 12 15 25 7 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.28 10 0.3 13 0.27 14 0.27 15 0.63 16 0.12 17 -0.04 18 0.01 19 0.69 2 -0.57 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 0.14 26 -0.02 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.14 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.14 38 0.14 39 -0.15 4 -0.48 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.59 60 0.15 61 0.15 68 0.15 7 -0.34 8 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 3 6 7 18 cation 5 1 17 21 23 25 rings 5 4 5 16 19 20 rings 5 6 7 8 9 18 rings 6 16 20 22 24 27 28 rings 6 23 25 29 32 33 34 rings 6 26 30 31 35 36 39 rings 6 3 10 11 12 13 14 rings 39 1 0 1 0 0 0 0 1 2