53120607 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 10 12 16 23 6 12 13 10 17 38 7 9 10 8 30 31 11 14 32 33 34 12 15 16 35 36 18 37 19 39 20 21 40 41 19 42 43 22 44 24 25 23 45 46 26 47 27 48 28 49 28 50 29 51 52 53 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 4 7 9 10 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 51 52 53 -0.0904 2.2943 5.27 1.9675 -0.9165 1.1002 0.5384 -0.0311 1.7935 -0.0176 0.5211 1.6686 3.0906 -1.0851 0.0101 4.3701 -2.0872 -1.5954 -1.0497 4.8532 -3.2832 6.1321 6.3393 -3.959 -3.7203 -5.0719 -4.8332 -5.509 -6.6995 -0.217 1.3484 2.7344 2.0139 1.1879 3.242 2.857 -1.5163 -0.7922 0.4219 -1.8624 -2.2904 -2.4165 -1.4462 4.3532 6.8172 7.1512 -3.627 -3.202 -5.5888 -5.1628 -7.4127 -7.2322 -6.3888 1.2013 -1.8466 1.5695 0.0591 2.0894 0.7801 -0.1802 -1.419 1.9477 1.375 -1.927 -1.2416 0.7639 -2.1055 -3.1026 0.552 2.7383 -3.2731 -3.7696 -0.4891 1.8307 -0.0856 1.1736 1.566 1.2546 0.7252 0.414 0.1491 -0.7494 0.2972 -0.5034 1.6245 2.7869 2.3546 0.3731 1.8257 -1.7333 2.1608 -3.5137 3.0905 3.6257 -3.7962 -4.6798 -1.4248 -0.6425 1.8831 2.0088 1.4506 0.5249 -0.0307 -0.4613 -0.6985 -1.7845 1.542 1.7683 0.3643 0.4618 -0.4451 -0.4966 -1.5556 -0.9272 -1.2168 0.3283 0.2533 0.8995 1.0782 -1.5446 0.8183 0.3219 0.0999 -0.9779 0.2033 -0.4363 0.1015 -0.8885 -0.3748 -1.0898 1.2942 -1.0881 1.2958 0.1046 0.106 -2.1898 -2.2242 -1.6749 -0.5477 -2.0349 2.0918 1.1969 -2.4705 -1.4487 1.7361 1.1135 -0.5102 -1.4593 0.6438 -0.6418 -1.5112 -0.4393 -2.0252 2.2291 -2.0229 2.2311 -0.6738 1.0617 -0.0676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A8E5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.5988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18200043850295637894 1100329 8 18337952427606342597 11007060 377 18271523186594461800 11421498 54 17203052863650573313 11488393 25 17842286864903494998 11578080 2 16270500053997308842 1454969 45 18410853261801245141 14787075 74 18131347488287290001 14790565 3 18337670811201185628 14840074 17 18334016077305290189 14866123 147 18409725179924993650 14955137 171 17894356570799804420 15131766 46 15432033394962109308 15297060 5 16988566827786913175 15475509 84 17391934925571588651 15849732 13 17968099737521742580 17980427 23 13407366114206166623 18681886 176 18333730238605383632 19591789 44 18194398888520033710 20197701 30 18409448051106526916 21033648 29 18341315718060343504 21133410 90 17201648977014097155 21344244 181 17917722270600028734 23559900 14 17688857649461507825 3009799 131 10159697984395025150 3383291 50 17774161176824982446 404807 14 15117082368998475662 4258327 124 17970365891512276780 469060 322 17168410675190193118 474229 33 18411138021879505797 5486654 2 18412544305878516529 58260988 647 16772973397515226366 59755656 520 18343582949416346239 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 12.84 3.48 1.41 1.86 2.99 -0.02 -5.3 0.35 -1.54 0.08 -0.23 0.17 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 132 56 16 247 93 232 211 156 253 281 195 219 177 54 142 136 284 276 204 222 42 266 277 103 229 83 198 192 294 20 172 86 263 59 264 97 164 208 24 227 224 101 39 167 183 249 133 44 130 240 223 194 94 169 143 196 218 220 273 137 118 235 117 108 154 53 62 75 146 231 209 226 174 181 46 57 114 99 214 239 5 13 275 295 270 282 26 126 155 95 127 260 188 88 30 123 184 230 81 269 109 65 147 286 67 268 23 255 41 84 160 289 36 191 278 152 245 252 111 48 288 38 145 163 102 171 256 166 236 233 78 228 144 186 120 49 197 206 159 158 90 291 179 283 70 139 140 257 10 161 89 80 52 182 205 199 87 242 259 61 134 190 58 63 150 271 244 251 187 72 11 274 9 96 69 157 119 107 200 128 176 207 148 28 51 237 35 165 131 33 254 82 248 121 68 173 27 115 168 285 19 7 292 50 234 125 149 76 267 203 246 138 25 279 216 153 74 98 225 129 77 15 170 250 151 14 85 34 60 91 55 293 280 106 178 202 162 6 29 40 105 45 71 185 47 18 32 212 287 180 92 17 215 2 210 243 265 290 112 66 22 175 12 3 141 261 43 110 262 73 79 21 189 64 213 241 221 104 193 4 8 113 135 31 201 217 238 100 122 258 124 272 116 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.57 11 0.09 12 0.54 13 0.48 14 -0.15 15 -0.15 16 -0.04 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 37 0.15 38 0.37 39 0.15 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 0.36 7 0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 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 5 donor 5 3 16 20 22 23 rings 6 21 24 25 26 27 28 rings 6 4 6 7 8 11 12 rings 6 8 11 14 15 18 19 rings 29 1 0 1 0 0 0 0 1 2