9523873 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 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 4 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 32 32 33 33 33 13 22 31 21 7 8 11 34 9 10 13 16 21 49 9 35 36 10 37 38 39 40 41 42 12 43 44 14 15 16 17 45 18 46 19 20 47 20 48 22 50 51 23 24 25 26 30 52 27 53 29 54 28 32 29 33 55 31 56 57 58 59 60 61 62 63 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 16 6 13 19 22 50 1 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 0.7857 3.2623 0.7816 -3.4747 -0.9717 1.8911 -2.8612 -2.4123 -1.9779 -1.5179 -4.4498 -5.1259 0.3661 -6.3186 -4.5542 1.3547 -6.9473 -5.1831 1.6136 -6.3796 1.5722 2.539 2.2781 2.8182 3.5187 1.6695 4.1811 3.5878 2.3321 3.7914 4.028 5.5254 4.2776 -4.0099 -3.6789 -2.2894 -1.8477 -2.8881 -2.5779 -1.5033 -0.7242 -2.0904 -5.1922 -3.9036 -6.7686 -3.6276 -7.8786 -4.7422 2.5276 1.102 -6.8693 2.3865 4.0185 0.69 1.8549 4.2619 4.6758 5.8403 6.2841 5.5118 5.2359 4.4464 3.6823 -2.1664 -2.1568 0.5468 -0.4 -1.7358 -0.6954 -0.5336 -0.2972 -1.771 -1.5302 0.7416 0.8576 -1.9467 0.1803 1.6416 -1.9106 0.2881 1.7496 -3.0702 1.0727 0.4705 -3.2057 1.6994 -4.3456 1.5781 2.9224 2.7321 3.9814 4.0765 -3.9755 -2.6346 2.6055 5.2311 -1.2613 -0.6238 0.3803 0.6252 -0.2799 -2.6763 -1.8597 -1.4327 -2.4309 0.5796 1.661 -0.4354 2.182 -0.2393 2.3622 -0.66 -3.9743 1.157 -5.3259 0.6218 3.0122 5.0417 -4.6072 -1.9128 1.5594 3.1249 3.0182 5.3452 5.2185 6.1233 2.9484 -1.4304 2.048 1.1507 1.4861 0.4234 2.5245 0.0829 2.5496 0.1374 1.0819 -0.2524 1.8107 -0.4813 -1.2484 0.7145 -1.7218 -2.4888 0.0985 -2.7256 1.1106 -0.982 0.6633 -1.6819 0.0731 0.8544 -0.3452 -0.1636 0.4363 -2.6404 -2.4465 -0.9832 -0.6027 0.9718 3.2466 2.721 0.2582 -0.8988 2.3966 3.5319 -0.6065 -0.1154 1.8728 1.3277 0.2925 -1.0753 -1.9063 -3.2697 -0.3657 0.4232 -3.6913 -1.5348 -0.0433 1.3145 0.5842 -3.3799 -2.9221 -1.0666 -0.3888 -1.9972 -0.0857 -1.6844 -0.3789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009152A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.0359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17971177137529754301 11093857 51 18200300134692843928 11135609 149 18055622920118147014 11297750 10 17612922366040460970 12166972 35 17489019337061280007 12788726 201 17254859472366544418 13642711 20 18055385602021856052 13944108 23 18263072245750393245 14114206 34 17757286876650259393 14508225 48 17909854054144382918 15064981 113 17911522309684039956 15082195 135 18272359906516593583 15530120 55 18058710469766985893 15950262 2 15867486174628353734 16989378 47 17560530499178265246 21304303 282 16838214259936835074 21857420 4 17469014693323805358 21968339 14 18341888585039522452 22121540 332 17895184468136197012 25019877 29 16905006343876004539 3388396 114 17980514199321627206 34797466 226 18336814326799517127 376196 1 18190734430796594328 3882209 13 18048324349918895526 4066623 53 18117276956935890604 44802255 64 17833848436121430012 46194498 28 18411696556991714487 5081480 168 18265913362394608597 5223283 242 17836639726871682781 59025328 239 17843408375622545886 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.57 14 6.35 2.84 22.7 1.49 0.02 9.44 11.62 -14.69 3.01 2.01 -2.18 4.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1395.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 125 72 168 189 95 124 165 160 183 156 188 166 198 119 79 191 142 53 167 157 98 141 115 161 192 175 137 111 197 37 68 181 164 139 187 154 132 193 97 170 99 144 82 180 64 147 143 179 176 113 90 128 91 169 158 155 135 92 190 200 177 104 120 140 15 162 100 116 45 80 145 49 133 29 86 171 118 65 108 134 152 40 122 114 126 56 76 102 186 121 129 81 130 136 151 196 101 27 60 195 106 105 127 107 194 123 16 66 199 87 153 148 36 62 28 103 117 18 67 75 89 138 94 19 38 146 74 50 93 12 44 25 201 14 20 174 178 39 185 13 63 55 47 88 110 35 149 58 69 48 51 41 71 83 112 26 32 172 150 70 17 77 163 182 52 96 159 54 3 33 78 173 46 84 24 73 2 22 11 109 30 184 34 42 131 57 8 10 9 23 31 59 21 85 4 7 43 6 5 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.3 11 0.65 12 -0.14 13 0.62 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.11 2 -0.28 20 -0.15 21 0.54 22 0.09 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 0.14 33 0.14 34 0.45 4 -0.96 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.54 7 0.5 8 0.5 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 5 2 22 24 30 31 rings 6 12 14 15 17 18 20 rings 6 23 25 26 27 28 29 rings 6 4 5 7 8 9 10 rings 33 0 0 0 1 1 0 0 1 2