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2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040CC33E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 134.7132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122344575367394043 10076449 9 17846781814423773113 10391435 84 18334292098158870723 10462674 296 17626090211936993687 10917259 128 14707747530098614149 11204353 107 18338515352122789307 11315181 36 18272090488282754769 11409948 8 18266740379426495825 11456790 92 11386372492053825255 11973863 73 13182469798664625870 12144603 126 18202568346478458721 12373685 5 15574713603492297419 12522641 126 18118125998576954029 13617811 41 18408601483426505952 13631057 29 18412826850687024113 13947947 74 18259985964688146737 14347424 109 7925622298819972278 14394314 77 18340493262162048681 14444916 359 14117799111222222509 1454969 45 18411980260692324731 14767858 380 18410011026639783132 14856354 85 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70634741 139 18410292481075781729 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.92 27.98 3.17 0.82 0.04 0 -0.03 0.02 -7.69 0 0.62 0 0 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1363.454 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 17 69 25 31 9 20 65 13 4 16 6 8 52 7 24 21 50 32 43 64 19 23 55 30 39 18 60 72 37 2 42 34 26 22 36 62 61 67 35 40 12 46 57 33 15 51 28 38 45 58 27 11 68 47 70 54 63 49 14 56 29 59 44 41 66 71 53 3 48 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.57 10 0.31 11 0.09 12 0.09 13 -0.15 14 -0.15 15 0.12 16 0.12 17 0.54 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 0.16 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 51 0.4 52 0.4 6 -0.62 7 -0.9 8 -0.9 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 15 21 25 27 29 31 rings 6 16 22 26 28 30 32 rings 6 5 9 11 13 19 23 rings 6 6 10 12 14 20 24 rings 32 0 0 0 0 0 0 0 1 3