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-1.3177 -1.6331 -0.3459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B902D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.499 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18266182914932566905 12173636 292 18341040865711439886 12422481 6 18194992770960102155 12553582 1 17906740554699106302 12633257 1 18339622483549413336 12788726 201 18119541078725858900 12839892 36 18335707109288463401 12925494 130 17764307237067427625 13140716 1 18266181810846448961 13583140 156 17561075947656737008 13692114 37 18343584015269868471 14178342 30 18337381725922227988 14866123 147 18409167675668330858 15042514 8 18337962285072920261 15403338 16 16445301270978543233 15420108 30 18121210975027652205 16110190 28 18189602853797905562 17818456 19 18336550528826879078 19591789 44 18337957762018599076 21033648 29 18197485243519409864 21421861 104 17830459740656629792 23557571 272 18199753703684588242 23559900 14 18271821116039088300 23728640 28 18409452522046097738 25147074 1 17968381264381029956 338550 245 18334305249079374476 345986 75 18044078284181381770 5265222 85 18338537265762540430 5309563 4 17328872504832200546 56633871 153 18116419346509453034 58807428 26 18265616485311967296 6004065 56 17189517097913131879 6287921 2 18051412859898817331 653340 110 18341327885543573266 7064713 232 18338509755774426400 79837 15 18338525136083929577 9981440 41 18193561069571974001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.88 9.41 5.02 1.29 7.27 1.53 -0.18 -2.04 -2.72 -5.93 0.03 1.61 -0.28 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.051 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 86 116 82 12 66 77 120 69 111 85 124 107 53 43 8 100 42 17 35 26 68 15 33 14 72 75 37 101 60 25 29 61 50 119 44 39 58 88 41 113 109 95 52 98 84 27 30 76 125 38 90 78 80 121 49 2 83 94 63 31 74 118 103 20 114 57 96 87 115 56 64 79 16 81 7 19 110 89 11 9 70 54 5 73 123 91 46 97 65 28 40 32 108 93 62 59 21 10 102 4 92 24 67 34 36 3 99 48 6 105 117 55 106 122 47 71 18 112 13 51 104 22 23 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.03 11 -0.9 12 0.54 13 0.28 14 0.28 15 0.28 16 0.28 17 0.27 18 0.11 19 0.23 2 -0.68 20 0.37 21 0.18 22 0.41 23 -0.33 24 0.47 25 -0.18 26 -0.15 27 -0.3 28 0.18 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 40 0.4 43 0.15 44 0.27 45 0.4 46 0.4 47 0.15 48 0.15 5 0.05 6 -0.85 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 8 9 24 cation 4 5 6 7 17 cation 5 1 12 13 14 15 rings 5 10 23 25 26 27 rings 5 5 7 17 18 19 rings 6 8 9 18 19 22 24 rings 28 4 4 0 0 0 0 0 1 6