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1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 72 73 74 75 76 77 78 79 80 81 8.9777 7.2177 1.0384 -2.4271 5.2769 -3.2276 -4.7403 -3.9579 -2.3836 -0.1142 1.1904 4.3141 -0.0291 -1.2049 0.0268 -2.5166 -1.3261 -3.6575 -4.7571 -3.5052 0.4381 0.2998 0.7667 -0.7181 -0.4361 2.4028 -1.0904 1.35 3.558 -0.5187 0.6827 -2.3706 3.9915 5.0744 -6.0267 -7.2948 -5.9467 -6.0682 -4.7892 -3.6172 5.9011 5.7862 6.7925 7.638 0.9005 -1.3276 -0.987 0.3317 0.7881 -3.253 -2.8322 -1.5762 -1.171 -3.9603 -0.6153 -4.4523 -5.0765 -5.6547 -3.0175 -2.9513 -4.4887 -1.5792 2.2594 2.6018 2.2846 -1.0047 1.1096 3.5713 -7.3374 -7.3326 -8.1978 -5.0165 -5.9692 -6.7853 -5.1756 -6.1127 -6.9438 -3.9021 -3.3856 5.0244 6.8858 -2.266 -0.2674 -0.804 2.2072 1.5682 4.3506 1.5773 -0.5346 -4.3346 -1.5311 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1.3038 -1.106 0.0538 1.3438 -1.2937 -1.6613 -0.235 1.6664 0.6687 1.7936 1.2761 -0.0864 1.3151 -3.0863 -2.9565 0.257 -1.1342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D669100000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.0748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18339089172928399321 10190206 1 18263090924936514594 10483366 6 18341335491915142202 10653451 467 18272094885380389055 10864689 126 18336536128376652421 11170278 133 17899681376225664238 117089 54 18267866270817782647 13347071 3 18409173182164662118 13690498 29 18266202612095886422 14117953 113 18263064661744652679 14930077 153 17750252429374162998 15274700 232 18269008509413741270 15975801 100 17459175314106556910 16628084 112 18194122911075581898 19311894 1 18339633538473219499 20775438 99 17982416542999606084 21344244 181 18342733001390243370 437795 70 18335698407247144738 4435113 14 18201161052371122334 563151 40 18053673477265238985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.08 18.1 8.5 2.14 25.64 1.36 0.07 12.91 11.99 -7.62 1.59 0.99 0.37 4.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1815.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 485.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 7 78 53 40 45 49 111 109 100 88 72 130 47 50 86 110 83 106 67 95 131 132 94 16 70 48 19 120 75 24 46 62 134 125 103 115 129 82 108 114 37 99 90 58 105 6 112 122 79 44 68 43 59 92 133 52 65 116 42 89 66 69 107 113 80 84 121 91 39 101 64 61 31 22 14 128 123 98 124 85 104 38 71 23 77 8 28 54 51 57 117 127 9 97 76 34 126 4 102 25 56 63 41 73 36 93 55 96 35 81 20 30 119 18 12 1 21 27 74 3 87 118 26 5 60 17 2 29 15 10 32 33 13 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.12 10 -0.73 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 0.09 28 -0.15 29 0.11 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 -0.15 34 0.14 35 0.06 39 0.66 4 -0.43 40 0.56 41 0.04 42 -0.15 43 -0.15 44 0.16 5 -0.02 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 8 -0.57 80 0.15 81 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 cation 1 12 acceptor 1 3 acceptor 1 6 acceptor 1 8 acceptor 1 9 cation 3 18 19 20 hydrophobe 4 35 36 37 38 hydrophobe 5 11 22 23 24 25 rings 5 2 41 42 43 44 rings 5 5 12 29 33 34 rings 6 23 25 27 28 30 31 rings 6 9 13 14 15 16 17 rings 44 0 0 0 0 0 0 0 1 2