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-2.9744 -0.3916 -1.9841 1.4501 -2.4037 -1.4119 1.0038 2.4647 0.1002 -0.0204 0.285 1.5221 -0.5743 0.2234 0.1823 0.7395 -0.1067 0.5586 0.4152 -0.2017 0.822 0.0274 -0.4312 -0.5484 0.0653 -0.0453 -0.9615 -1.3354 -0.2091 -0.7055 0.446 -0.7468 -0.5934 0.6153 0.2717 1.4915 -0.3846 0.3679 1.3678 -0.5083 -1.0233 -0.8011 -0.5079 -0.8882 -0.3017 -0.6821 -0.3889 -0.0194 1.4917 0.2212 -1.2873 1.8489 0.9092 0.5898 0.15 -1.3648 -2.0887 -1.0054 -0.6079 -1.8082 -0.316 -0.8128 1.3301 2.2704 -1.0872 0.352 -1.2886 -1.4764 -1.7215 -0.435 -1.1141 -0.7494 -0.2283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003300C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.5014 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.238 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 16 18411140212561025956 10454371 7 18412266103840848444 10675989 125 18120096069952919874 11181472 205 18113625574143192382 11410812 94 18410295805675335458 11476731 118 18340767135020024528 11973864 220 18261123997736268084 13165054 54 17532635873198970720 13347071 3 18341049709096542524 13383665 225 18188512224473253924 14294032 229 18042120969470448164 14394314 77 18266183837855598909 14512766 119 18334573546738017550 14747282 140 18265620884324414525 15145343 4 18409719678557379548 15320467 1 18267015056298540849 15347590 135 11458689595899525079 15361156 5 18201993322554109229 15406563 228 18187935018316348508 15538507 32 18410857616492791328 15890870 6 18335698283768843885 16728433 281 18342463612620880960 21033650 10 18333731351234100603 22121540 332 18201987842560856822 23191077 185 18043246835059282720 23559900 14 18126282175794827451 3918712 181 18263639555263860157 50677037 204 18337397023889465453 5265222 85 18194121807580619433 5776283 40 18412823565042467129 6036956 94 17831857950581913117 6376802 90 18410584984743454318 6475588 51 18408319978115758812 9961470 85 18269254907756367289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 778.23 22.3 7.33 1.22 41.64 3.12 0.5 4.09 -8.19 -11.52 0.35 0.7 0.16 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1677.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 435.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 84 34 39 59 26 81 55 41 56 45 31 2 51 16 6 8 47 10 67 60 76 63 52 87 29 43 12 42 9 88 77 82 5 24 17 37 80 72 69 75 50 46 57 3 86 48 68 11 90 23 61 85 21 70 53 79 27 20 19 14 38 91 40 35 13 4 73 74 66 64 18 58 36 44 7 65 30 25 22 15 89 33 49 54 71 78 83 28 32 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.18 10 -0.62 11 -0.62 12 0.27 13 0.11 14 0.45 15 -0.04 16 0.05 17 0.09 19 -0.15 2 1.09 20 -0.15 21 -0.15 22 0.31 23 -0.15 24 0.41 25 0.11 26 -0.15 27 0.1 28 0.47 29 -0.15 3 -0.19 30 -0.15 31 0.08 32 0.18 33 -0.15 34 0.42 35 -0.14 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.28 40 -0.15 47 0.36 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.36 8 -0.9 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 3 10 11 28 cation 3 9 11 24 cation 5 4 15 17 20 21 rings 6 10 11 18 22 24 28 rings 6 16 18 19 22 23 26 rings 6 27 29 30 31 32 33 rings 6 35 36 37 38 39 40 rings 40 0 0 0 0 0 0 0 1 3