17582021 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 17 8 8 7 7 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 14 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 27 27 28 28 29 29 30 26 15 17 9 11 13 10 11 15 12 15 37 11 16 17 24 47 10 31 32 33 34 14 17 35 16 20 18 19 36 21 38 39 40 41 42 43 22 44 23 45 23 46 48 25 49 50 26 27 28 29 51 30 52 30 53 54 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 6 14 17 35 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 4.4937 -1.1375 1.5439 -4.4196 -2.2832 -0.0267 -3.9647 3.1418 -3.9166 -2.4407 -3.4822 1.2521 -5.5965 2.0997 -1.1548 -5.2946 1.9778 2.4977 1.4041 -6.8605 -6.3108 -7.8543 -7.587 3.989 5.3649 5.6771 6.3427 6.9673 7.6328 7.945 -4.4799 -4.0253 -1.752 -2.1988 1.0633 3.029 -0.0783 1.6299 3.0595 3.1454 0.4971 2.07 1.1242 -7.0675 -6.1158 -8.8553 3.3972 -8.3821 3.5172 4.052 6.1149 7.2268 8.394 8.9495 -0.83 -0.4782 -0.7667 0.5498 0.6977 1.1167 -0.8726 -0.5727 1.5847 1.698 0.0593 0.9399 -0.0758 2.2295 0.378 -0.9723 -0.2127 2.6585 3.3903 0.0288 -1.8126 -0.8179 -1.7216 -1.6609 -1.1888 -0.7951 -1.1498 -0.3626 -0.7171 -0.3236 2.5039 1.2458 1.4545 2.6929 0.6247 2.0305 1.736 2.9235 1.8778 3.5417 3.7059 4.257 3.1 0.7301 -2.519 -0.7711 -0.0919 -2.3657 -2.2331 -2.3558 -1.4506 -0.0524 -0.6859 0.0135 2.4408 -1.5348 0.7537 0.7382 0.098 -0.2966 -0.8965 -0.9184 1.6224 1.1868 -0.1159 -0.9455 0.5325 -0.9747 -0.6463 -0.5041 -0.2544 0.4409 -1.6937 1.1123 -0.991 0.6105 -0.421 -0.488 -0.1165 1.1849 -1.1104 1.492 -0.8031 0.498 1.4423 2.6557 2.0025 0.7987 -1.9803 -1.5232 0.5038 1.0527 0.9621 0.399 -1.1676 -1.7635 -2.7117 1.9126 -1.7916 1.0323 -1.7757 -0.788 0.3173 -1.3348 -2.1296 2.501 -1.5772 0.7369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010C47C500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.083 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16056880234471663351 106641 1 18201998841882554634 11061554 47 15051189883773507435 11135609 99 18338801238014829143 12107698 1 18407760335175975997 12166972 35 18410856581220842441 12516196 113 18334013865818814020 12522641 33 17604720022973093836 12596602 18 17774723061072164818 13533116 47 18339644541852715569 13673619 4 17821444664262998621 13685833 64 18113338613110707110 14068700 675 18408886230592997257 14251764 18 18272091612361666391 14849402 71 18129942403265390920 14933364 13 16988842765991031786 15183329 4 12468633911380699124 15849732 13 18131913754160991166 20028762 73 18413389843226680238 21049683 271 17531250578072782220 21344244 78 18272929436180941352 21792934 111 17846498132952470841 23559900 14 15285366149644858013 3004659 81 18409449211143192563 3178227 256 18114188535636317171 3383291 50 18341334487479006787 397830 11 17275377724876323546 4112364 45 16056307436654410488 4149490 64 18189059870909826027 4461854 278 17775011227429302775 4516262 110 9871471984989139499 5104073 3 17987810730170905027 5219985 9 18113056026017548796 57527295 17 17023170592973769857 5969126 39 17531242833893105357 59755656 215 10953736690920862384 9953998 17 17132398315913137579 9962374 69 18337106886570217863 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.61 24.2 2.31 1.62 3.73 2.07 -0.51 -14.89 -3.81 -0.43 0.71 -1.12 0.15 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 162 18 147 111 42 195 141 112 194 46 65 63 27 145 127 85 77 68 72 186 185 90 192 172 196 151 209 38 93 201 91 103 9 159 53 154 100 102 212 129 97 50 161 99 110 166 126 88 148 157 23 208 191 213 146 75 177 89 59 3 189 48 117 87 207 204 80 56 202 124 210 49 11 178 180 44 156 54 104 138 73 119 1 84 205 121 62 160 79 33 29 108 95 197 86 188 94 57 8 139 78 164 198 123 179 20 51 134 183 114 70 5 101 211 206 15 34 165 150 4 7 25 14 142 67 152 155 174 133 140 184 153 107 175 136 135 105 45 39 170 66 60 171 22 58 131 122 182 40 109 132 76 190 98 52 106 158 173 32 10 30 96 128 187 36 200 16 167 37 6 83 163 26 130 43 55 71 118 137 17 69 149 35 193 203 181 169 13 120 144 61 64 113 19 168 28 82 199 74 92 21 47 115 143 24 31 41 116 12 176 81 125 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.3 11 0.25 12 0.36 13 -0.15 15 0.69 16 0.23 17 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.44 25 -0.14 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 37 0.37 4 0.05 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 5 -0.42 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.57 8 -0.73 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 6 donor 1 8 donor 3 14 18 19 hydrophobe 5 4 5 9 10 11 rings 5 4 7 11 13 16 rings 6 13 16 20 21 22 23 rings 6 25 26 27 28 29 30 rings 30 1 1 0 0 0 0 0 1 4