3036108 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 9 8 8 8 8 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 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 14 47 13 22 55 24 56 8 9 13 12 15 40 10 30 31 11 32 33 11 34 35 36 37 13 14 38 16 39 17 41 42 19 20 18 43 44 21 45 46 22 48 23 49 25 26 24 24 50 27 51 28 52 29 53 29 54 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 12 7 14 13 38 2 1 14 2 12 16 39 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 9.1623 -1.5013 -1.2398 -6.5293 -7.2631 -1.5087 0.4628 -1.5135 -1.8394 -2.145 -1.7427 -0.9155 -1.2322 -1.8746 1.3981 -3.317 2.8369 3.8362 -4.2756 -3.6855 5.2607 -5.6024 -5.0123 -5.9708 5.894 5.9454 7.212 7.2635 7.8968 -0.4764 -2.0834 -2.8617 -1.1614 -1.8053 -3.2372 -2.38 -0.7069 -0.9553 -1.7969 0.6298 1.2542 1.2502 3.0086 3.0013 3.6539 3.6889 -2.251 -3.9901 -2.96 -5.2865 5.3704 5.4621 7.7053 7.7968 -6.0941 -7.3305 0.876 2.8357 -0.4625 1.2571 0.2972 -1.82 0.9181 -2.0721 -3.0272 -3.4499 -4.1446 0.5356 -0.6192 1.72 0.0189 1.3397 0.426 -0.4957 1.4728 0.8576 -0.1293 1.1238 0.5087 0.6417 -0.7096 0.7908 -0.37 1.1304 0.5499 -2.0745 -1.3282 -2.915 -3.1617 -3.9796 -3.3597 -4.9986 -4.4971 0.2765 2.0696 1.869 -1.0128 0.0413 1.4638 0.3946 -1.5396 -0.4531 3.4541 1.8477 0.7749 0.14 -1.4262 1.2512 -0.8213 1.8471 1.6034 -0.0154 -0.4989 0.5873 -2.1702 -1.6906 0.8127 -0.3203 -0.3175 1.1173 -1.0632 1.2588 -0.036 -0.0321 -0.9482 -0.2208 0.3431 0.052 0.0297 0.7335 -0.9524 1.3081 0.4041 -0.7011 1.5596 0.555 -0.695 1.1979 -1 0.893 -0.2061 1.4679 1.671 -1.4412 -1.9112 2.1529 1.3057 -0.2802 0.0397 1.0269 -1.2591 0.0121 0.0031 1.4299 0.3447 -1.0554 0.4477 1.8204 0.6207 -1.9323 2.1122 2.5444 -1.3222 2.0555 -1.8559 1.5106 -2.4885 1.7313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E53CC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040715870808486408 10119406 146 18059023787130016534 10299344 5 16487254357524486020 11007060 377 18343297072324971529 11315181 36 17632577184426541288 11524674 6 18413389834879033223 12166972 35 13901895735427117674 12616971 3 17095524028827710446 13911987 19 18336813201091038781 13914758 101 14189582909884923938 15021287 119 17240205460279232909 15131766 46 15504939798606800158 15183329 4 17132112421040208052 15361156 5 18130222765887340892 15419008 47 10953740028127088174 15849732 13 17967253083033981565 15927050 60 18412539886521420527 22224240 67 18343023273061291785 23198884 109 16630805504250214176 23559900 14 18272362122841083248 23622692 88 18333452045046373812 249057 3 18335702767092546284 25269216 80 18116736182152488662 283562 15 18198905812568694841 3383291 50 18412548725526387075 4015057 19 17417518220081198552 4073 2 18341330085468843898 4258327 124 18041857198090377764 4325135 7 14345799348974931088 563151 97 18196085539763704537 59755656 520 18272083890400929671 6669772 16 18341335483452224111 7226269 152 18343018878750786457 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.09 21.72 3.06 1.4 40.38 4.14 0.15 -10.32 0.22 -4.18 -0.22 -1.05 0.13 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 71 161 184 133 183 249 19 143 93 74 120 31 42 77 95 138 88 192 83 216 234 227 177 189 220 237 252 206 174 165 207 195 69 139 221 212 58 219 187 79 67 108 178 50 78 253 91 171 110 122 241 158 49 35 57 251 180 114 117 107 231 153 203 248 104 134 103 1 242 208 129 243 17 223 28 196 186 156 170 164 4 124 154 197 247 188 132 240 217 135 202 166 46 149 59 228 100 94 41 39 109 13 30 121 160 99 175 159 176 89 244 163 162 55 147 14 5 136 235 16 12 64 66 141 131 86 53 150 233 194 119 144 214 236 116 173 152 26 6 101 155 232 61 199 62 65 125 48 201 172 239 29 73 106 256 11 40 255 82 112 54 205 63 90 222 211 72 169 157 168 23 113 209 230 127 254 246 224 115 36 238 215 21 193 84 44 45 146 245 81 52 97 145 128 190 181 130 27 80 33 148 179 126 68 24 20 225 32 60 102 7 92 198 137 75 140 200 98 10 96 38 250 8 15 226 142 111 105 56 218 22 9 185 123 151 3 213 37 191 87 118 204 85 210 167 70 34 229 43 76 182 18 25 47 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 12 0.33 13 0.57 14 0.42 15 0.27 16 -0.14 18 0.14 19 -0.15 2 -0.68 20 -0.15 21 -0.14 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 4 -0.53 40 0.36 47 0.4 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 6 -0.66 7 -0.9 8 0.3 9 0.3 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 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 5 6 8 9 10 11 rings 6 16 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 29 2 2 0 0 0 0 0 1 10