55614787 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 9 16 13 18 10 21 22 6 10 31 7 8 28 9 29 30 32 33 34 12 11 13 14 15 35 17 19 36 16 37 39 20 38 21 40 41 20 42 43 44 45 23 24 25 46 26 47 27 48 27 49 50 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 5 7 8 28 3 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 0.3855 -1.6581 -0.9241 1.0293 -1.4572 -0.3725 0.0654 -0.795 0.924 -1.6412 -2.7872 2.1839 -2.7487 -3.9117 2.4358 1.3118 -3.8346 -0.9812 -4.9977 -4.9591 0.493 2.356 3.111 2.9516 4.4617 4.3022 5.0572 0.4733 0.654 -0.8038 -2.0789 -1.0932 0.0257 -1.6493 2.8408 -3.9978 3.3256 -3.823 1.0301 -1.4111 -1.0954 -5.8769 -5.8062 0.9954 0.5808 2.7157 2.3671 5.0507 4.7653 6.1088 2.2902 -2.3551 -0.3339 -1.7637 1.7301 2.4672 3.6441 2.9597 3.2166 0.3726 -0.2432 3.5733 -1.5797 0.5344 2.8179 2.0531 -2.1387 -2.9156 -0.0247 -1.3612 -3.0526 -1.7066 -2.8779 -0.4773 -2.8198 -0.419 -1.5902 1.7812 4.3539 4.1932 2.2465 2.1235 3.4871 3.6427 4.2876 1.5684 2.8282 -3.1806 1.3282 -3.8978 -2.264 0.578 -1.7974 -3.5082 -3.6879 -3.8663 0.4366 -3.7311 0.5384 -1.5448 -1.4115 0.2228 1.7819 -0.2985 0.8695 1.477 0.5911 2.8578 -0.5755 1.0782 0.361 -0.9967 -0.0361 0.0843 -2.1666 -2.3769 -0.7098 -0.9003 -0.5895 -0.9865 -0.5717 0.0391 0.1011 0.3206 0.4447 0.6642 0.7263 1.6143 1.1865 0.2084 0.2564 3.4997 3.3549 2.7896 -0.5212 0.4049 -2.7793 -1.018 -3.1266 -1.124 -1.7763 -0.7979 -1.5078 -1.4333 0.3185 -0.106 0.2798 0.4931 0.8845 0.994 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03509D4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18198354970528819134 11045515 52 18262231119269618151 11370993 70 17760087715124049485 11513181 2 18057622975119879254 11552529 35 18054788374040050472 12156800 1 16954742438830834868 12166972 35 18408880750415025519 12788726 201 17844555308263994129 13004483 165 18192135028190378426 133893 2 17533814643051199404 14068700 675 18342734096628106824 14117953 113 18121782720646614060 14790565 3 17123113803362916065 15840311 113 16983515460835976497 167882 2 18189055459203024285 17980427 23 18272651216973583135 18336668 15 18337381738321813740 20642791 178 18411426116054726467 20715895 44 18265048042786211341 22113638 7 18341323465822123070 23559900 14 18339343271952025307 463206 1 18196936784262444097 469060 322 18044093463054312656 474144 1 18335712688313519412 57527585 103 17753646505541870243 6669772 16 17409637088347774657 9981440 41 17469319691841469656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.19 8.63 5.48 1.86 1.4 2.8 -0.14 -7.18 0.51 -3.32 0.7 -0.25 2.25 -2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1122.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 137 20 148 82 66 57 133 114 127 110 105 48 139 119 80 92 26 31 96 88 81 5 155 14 115 129 67 170 54 130 104 156 150 157 15 146 24 60 47 70 68 32 33 36 83 116 123 53 10 124 108 76 106 35 160 145 131 140 122 153 59 141 125 12 132 45 23 151 58 51 103 39 18 77 84 71 52 164 63 144 136 3 126 121 154 16 162 112 73 27 85 142 25 135 169 168 111 43 62 22 94 165 69 61 75 149 4 158 107 138 44 46 101 2 86 97 166 6 134 29 113 100 93 72 147 49 38 55 95 143 120 159 41 87 37 34 30 99 11 28 19 89 102 50 98 117 163 9 161 17 40 118 167 90 13 8 152 74 78 79 7 42 91 56 65 64 128 21 109 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 0.54 11 0.09 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 0.3 7 0.18 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 9 12 15 16 rings 6 11 13 14 17 19 20 rings 6 22 23 24 25 26 27 rings 27 1 0 1 0 0 0 0 1 2