4235995 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 8 8 7 7 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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 16 17 15 5 15 31 23 6 9 24 7 25 26 8 27 28 10 29 30 10 11 12 13 32 14 33 14 34 35 16 36 37 18 19 20 23 21 38 22 39 22 40 41 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 5 3 6 9 24 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 2.4784 0.3401 -1.1193 3.8609 -2.344 -2.8905 -3.5857 -4.7792 -3.3481 -4.4713 -3.1366 -5.3668 -4.029 -5.1442 0.1232 1.2232 3.5789 4.3831 3.8679 5.4939 4.9788 5.7918 4.0947 -2.0992 -3.6146 -2.0886 -3.9261 -2.8764 -5.596 -5.1341 -1.1839 -2.2691 -6.2478 -3.8538 -5.8428 1.0158 1.2023 3.2488 6.138 5.212 6.657 1.0312 1.4249 0.5594 -0.3281 0.7268 2.1488 2.3063 1.3598 -0.3403 -0.0466 -1.6627 -1.0743 -2.6758 -2.3815 0.926 0.6381 0.3247 -0.3527 0.3053 -1.0611 -0.403 -1.0863 -0.3392 0.6076 2.3629 2.8907 3.3398 2.1007 1.7429 1.3505 0.1902 -1.9095 -0.858 -3.6933 -3.1683 1.2013 -0.4367 0.8403 -1.5989 -0.4208 -1.6373 0.0416 -1.5457 0.0449 -2.9797 -0.7075 -0.5314 0.8171 0.917 -0.3293 0.4673 -0.7549 0.8028 -0.4062 0.372 -0.4447 0.5546 0.4657 -0.4421 1.8247 0.0161 2.2828 1.3786 -1.8436 -1.7714 -1.3288 -0.6244 0.9469 1.6285 0.2922 1.9546 0.9899 -1.3627 1.4026 -0.7429 0.641 1.4717 0.7776 2.5392 -0.6757 3.3435 1.7354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040A2DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8827 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18060146427124694777 10928967 22 17894343384738548250 11089746 13 11743827076539426610 11112241 14 16271912822853694902 11370993 144 16917077633244927161 11545043 162 18201711847456144216 12236239 1 17676490531635234332 12596602 18 18413101771353809152 12616971 3 17458348507074217708 13583140 156 17060612300329255560 13675066 3 17561362881067596924 14251751 18 18411415116179452906 14420673 8 18270123383717093686 15188451 53 18341040909014410639 15348495 7 17846771944720887066 15537594 2 17895191056547632274 15788980 27 17095520665003186500 15799311 1 18335154071908727266 17349148 13 17530684294818186330 17780758 139 18413099559461365009 17844677 252 18342179976864046656 17857418 61 18113332016014664314 1813 80 18040718086310179877 18222031 100 17603860117962110452 19377110 9 18260545675630175992 20645477 70 15357698583119692152 21033648 29 17418094291096164529 21315763 191 17675926495186910571 21623969 137 17132114645743850046 22061861 79 14995998839509410394 22950370 63 18113899351398849844 23522609 53 17824572744711327885 23559900 14 17916883313252487132 2748736 6 11455073285529911915 2838139 119 15050626877289029177 3004659 81 17095235926231230146 314194 84 17240486900986141968 338550 245 18187081711731250010 351380 3 17894628153886278218 3882209 13 16981218975576694335 5104073 3 18271799142601273728 559249 180 18259979363096624321 57724786 102 14764352673429037152 5924683 9 17202750635745452671 602551 16 18411696599809427426 7970288 3 18042118920391545267 960060 61 16588023537078479718 9995097 60 17346320375321294326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 15.75 2.24 1.84 7.2 0.43 0.56 6.35 -4.67 -4.39 -0.01 3.45 0.1 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 223 30 229 162 103 264 46 166 214 189 90 302 257 124 226 108 173 158 256 119 271 196 180 40 211 296 61 320 233 293 84 194 33 314 282 126 60 228 114 141 258 323 169 312 146 153 215 66 42 266 96 255 29 217 5 41 24 204 181 232 253 12 156 73 309 261 290 182 197 129 305 210 11 187 177 4 34 307 298 243 205 300 236 155 44 132 263 303 6 27 125 152 317 321 224 270 313 51 227 260 171 43 289 121 250 118 131 80 53 272 239 2 248 185 219 287 326 322 238 127 81 38 31 265 225 234 154 75 292 277 333 254 183 295 49 45 105 112 149 308 14 198 21 275 318 16 68 276 82 101 7 64 163 164 37 138 39 328 235 74 240 151 107 69 10 209 55 36 109 324 62 332 299 249 79 65 120 284 19 59 167 319 85 97 175 245 207 145 325 144 18 113 134 99 262 98 35 259 77 184 285 252 13 330 111 135 94 331 58 76 8 100 242 311 222 56 168 273 291 306 199 102 251 140 116 22 310 281 32 188 220 91 57 160 327 88 54 148 28 208 267 25 279 3 280 72 174 274 106 283 115 178 200 104 268 231 20 128 218 230 201 52 212 157 172 87 315 186 26 47 93 110 92 221 329 190 304 136 89 286 297 133 278 244 165 202 86 67 48 70 206 78 63 192 269 71 161 50 193 191 137 179 150 159 23 117 247 147 294 139 15 301 316 237 95 241 142 176 83 17 122 216 143 123 9 246 195 130 203 213 170 288 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 0.34 17 0.08 18 0.07 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.48 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 5 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 17 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 9 10 11 12 13 14 rings 23 1 0 1 0 0 0 0 1 2