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-1.9732 -1.2289 -1.5445 -1.071 -2.1042 -0.8631 -0.5215 0.8255 -0.9452 -0.1511 -0.3199 -0.6448 0.4172 0.4134 0.5092 -0.3722 1.2577 0.9778 1.9489 2.9339 -3.6216 -1.638 -2.2895 -3.0994 -3.2014 0.1264 0.1746 -0.6564 -1.3034 0.7709 -1.3669 2.071 2.2593 0.5965 1.5279 2.7297 1.4469 2.1271 -0.829 0.0993 1.9838 0.3496 1.6795 0.0334 2.8513 1.912 -0.022 1.4012 -1.5687 -2.3765 -3.0033 -0.9892 -0.3852 -0.0335 -1.1958 1.4876 -0.2312 -0.0756 -1.445 0.1238 1.9205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D668A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10677394 353 18408039628652594602 11963148 33 18337120029080031503 12717326 69 18408886209191351342 131258 38 18116728325839575239 15347590 135 17988363766459137897 16994733 274 12823297922286312792 32027 91 18120944906499741301 4144715 1 18126011464027278697 4756261 7 18409719682213809290 50009960 94 18116145567686907375 5104073 3 17915756266875089345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 932.53 24.71 9.34 3.16 26.07 10.75 0.4 5.64 27.32 3.59 0.61 -7.52 0.98 5.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1978.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 525.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 24 121 91 106 59 103 124 123 14 109 68 95 105 28 74 114 50 26 75 127 83 44 87 54 9 67 16 76 90 23 40 111 8 65 98 41 99 84 11 80 122 21 66 73 22 88 93 35 125 48 37 36 55 20 96 4 46 97 89 53 38 27 112 49 32 92 60 33 71 102 113 30 69 117 6 15 100 2 72 78 51 18 7 39 57 25 42 63 52 56 61 19 77 116 82 108 45 10 110 58 120 94 79 119 81 101 3 64 5 29 104 34 107 12 70 118 86 43 47 85 62 126 13 17 31 115 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 20 0.28 28 0.71 29 -0.24 3 -0.43 30 -0.15 31 -0.15 33 0.44 34 -0.15 35 -0.15 36 0.87 37 0.11 38 0.09 39 -0.15 4 -0.57 40 -0.15 41 0.63 42 0.56 43 0.14 45 0.04 46 -0.15 47 -0.15 48 0.16 5 -0.43 59 0.37 6 -0.43 7 -0.57 77 0.15 8 -0.02 80 0.15 81 0.15 82 0.15 83 0.15 88 0.15 89 0.15 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 16.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 4 acceptor 1 9 acceptor 3 19 21 22 hydrophobe 5 12 29 30 31 32 rings 5 2 45 46 47 48 rings 5 8 13 37 40 43 rings 6 10 14 15 16 17 18 rings 6 20 23 24 25 26 27 rings 6 30 32 34 35 38 39 rings 48 1 0 1 0 0 0 0 1 2