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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 69 70 71 1.9727 -3.3306 -2.4117 -5.6271 -3.6395 -3.3564 -3.1519 -4.3598 -2.9364 -1.9731 -2.3649 4.4623 4.3177 -6.6732 -6.0222 4.0152 -1.0331 2.5825 2.8482 1.378 0.1278 3.1824 4.8272 4.9163 -0.9437 3.4835 1.4674 4.6503 0.3065 2.1692 1.1166 -4.2675 -2.4831 -4.1965 -4.061 -4.4962 -3.6844 -1.597 -3.7864 -2.8339 -2.0323 -1.7665 -2.1872 -1.0615 5.2757 3.5626 5.2523 -6.4354 -7.6205 -6.8413 -5.2743 -6.1493 -6.964 0.079 2.3241 2.9518 3.2876 4.0427 5.7601 4.9688 5.8356 -1.8363 3.2945 2.4317 5.3523 0.3761 3.1669 2.0836 1.2359 0.1123 1.1817 0.1281 -2.3107 -0.2679 1.1158 0.4944 1.9551 2.1861 0.3938 3.6783 1.3877 -1.6245 3.0228 1.6906 0.3231 1.4567 0.5072 -2.267 -1.3348 -0.2336 -2.1171 -1.513 3.3809 4.1586 0.1467 -3.6253 -1.6953 -3.4753 -0.9544 -4.2294 -0.4549 0.0772 0.0326 2.3292 2.5931 1.8752 -0.6552 0.8258 0.2062 4.2664 3.8697 4.0456 1.6778 0.3156 1.5584 2.9373 1.8362 1.4838 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10165383 225 18339093596158845879 11578080 2 18195824062201593004 11595378 159 17313383383878370791 11796584 16 12535335779752693693 12596602 18 15575011558306020959 13583140 156 17023725858592154901 13726171 33 18126568061950624864 13965767 371 17678435503728478598 14279260 333 17200527217134090934 14395042 24 17685495743090854907 14840074 17 18041569130317606341 151778 21 18339358565612778003 15961568 22 17687178004222730612 19246450 95 17902469824473108136 19309040 13 17631743788603712644 20715895 44 18273218629740513520 20764821 26 18337933641445614708 21458453 9 17970655041357395465 23559900 14 18202289117711874862 5252454 2 18342734070979934095 57527585 21 17624969826598113286 633830 44 18202561787113987942 7808743 9 18268141153193565690 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.26 12.77 5.15 2.51 10.65 0.12 -1.13 10.55 -2.86 -2.88 1.18 1.11 1.63 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1262.877 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 84 39 90 112 93 104 76 119 8 92 77 117 13 83 118 37 64 7 53 9 110 111 103 17 99 15 36 116 105 114 68 108 47 71 58 115 30 23 6 96 11 113 109 34 4 87 18 59 94 31 97 56 61 5 20 2 79 3 24 101 38 82 27 54 42 81 29 86 106 12 65 55 45 102 98 91 72 48 43 80 88 16 41 40 35 100 69 63 62 95 46 14 52 66 44 26 57 49 74 85 89 22 28 67 19 60 50 21 78 51 33 32 73 75 25 70 10 107 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 11 0.54 13 0.14 14 0.27 15 0.27 16 -0.14 17 0.09 19 0.08 2 -0.57 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 0.28 38 0.37 4 -0.81 5 0.3 54 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 3 12 22 23 hydrophobe 3 7 9 10 hydrophobe 6 16 18 19 24 26 28 rings 6 17 20 21 25 27 29 rings 31 1 1 0 0 0 0 0 1 2