3557850 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 35 8 8 8 8 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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 10 17 18 17 20 8 10 11 8 9 28 29 26 27 10 30 31 12 13 14 32 15 33 16 34 16 35 17 20 36 37 20 21 22 23 38 24 39 25 40 25 41 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 -9.2698 6.6211 -0.9239 -0.3744 -2.6643 5.3233 7.0941 5.6488 7.6683 6.4908 3.9775 3.7134 2.9141 2.3972 1.5978 1.3393 -0.0331 -2.3123 -4.6497 -3.1654 -5.1909 -5.4227 -6.5792 -6.8108 -7.3891 5.5316 5.0304 7.6253 7.1436 8.4899 7.9988 4.4842 3.0631 2.2158 0.8067 -2.5248 -2.5208 -4.5997 -4.9927 -7.0145 -7.4278 -0.006 -1.49 -0.323 -2.5494 1.7002 0.5132 1.9991 1.9226 0.6669 -0.2749 0.0406 -1.3321 0.9476 -1.7937 0.486 -0.8847 -1.3655 -0.6744 0.4364 0.5789 -0.8286 1.5755 -0.9614 1.4425 0.1742 2.2341 2.5415 2.8558 2.0772 0.3451 0.6948 -2.0907 2.0221 -2.8654 1.2305 -1.2392 -1.262 -1.7371 2.5716 -1.9569 2.3374 -0.0882 -0.0318 0.0293 0.0013 0.0942 0.0118 -0.3309 0.1149 0.1083 -0.0024 0.0119 -0.0029 0.0268 -0.003 0.0269 0.0118 0.0128 0.0327 0.0187 0.0515 -0.0274 0.0345 -0.0593 0.0027 -0.0442 1.1586 -0.5408 0.0927 -1.4243 -0.5362 1.1514 -0.0137 0.0507 -0.0143 0.0416 -0.881 0.933 -0.0388 0.0705 -0.0955 0.0148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003649DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113056047207048145 10050765 1 18122344566883175297 10299344 5 18131632283980218819 10411042 1 17906170652085903434 10595046 47 18341331094395599507 106641 1 17385725819925732277 10835480 77 18262513690296907109 11315181 36 18343585136725675217 11638347 137 16515681121941439602 11719270 70 18201998803202059966 11724838 91 18261110794415085079 12236239 1 18343018887002987454 12838862 33 18338499911440553205 13533116 47 13470420929085896268 14118638 360 15913058572902979583 14123256 10 18413389839479500773 14251764 18 18334574646259849846 14251764 46 18410855464428403842 14257110 125 18411418405807760289 14849402 71 18339364161882110609 14933364 13 18411138034621781477 15131766 46 15142960792519010094 15183329 4 15770060527401112436 15419008 145 18115857522138227840 15461852 350 17846211190429320207 15840311 113 18113622309514295532 15849732 13 18333732433290727316 16120349 18 18409164433009973596 16989713 51 17345182506243451975 18335252 98 18412268350599491027 18608769 82 18411699924309228443 18681886 176 18341324578719351513 19611394 137 17970080031199214699 20157964 124 18342460322934069742 20281389 69 18187362125792477012 21033648 29 18198612419452740224 21049683 271 18343581863634243401 21150785 3 17489587866176646799 21315763 28 18411136905504312096 22224240 67 17530683216602131563 23035841 295 10087643693276781028 232437 2 18412826898432720079 249057 3 15769488815703955113 335352 9 18411423900258030790 34797466 226 17917999360377576469 3545911 37 18411136935115454451 395649 100 18262233439534029663 397830 11 15792595099833104112 4073 2 18114186370920364594 4325135 7 18413669115438224391 4340502 62 16660644046937197690 437795 83 18264194843455029621 5283156 175 10303816488312227584 5758199 1 18333732416380019555 59682541 35 18187368757554116329 59682541 52 17417544531820591030 59755656 520 18040430018859752571 67123 10 18411136949076483751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.97 27.27 1.97 0.61 15.53 0.12 0 -8.3 -0.74 -1.56 -0.02 0.05 -0.02 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.597 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 250 232 244 273 166 120 199 201 198 89 213 279 97 265 223 102 21 219 271 191 229 259 161 115 178 133 176 134 235 258 76 55 117 96 238 154 253 228 172 11 197 155 145 202 139 64 217 205 85 98 34 247 44 248 230 246 5 130 249 61 226 239 56 182 50 222 87 212 150 149 4 113 16 177 93 153 152 270 106 241 42 60 203 157 284 151 132 68 104 62 236 245 200 261 30 243 189 94 274 40 66 193 269 221 267 167 20 159 65 188 147 29 283 210 131 180 277 175 45 268 214 184 276 48 47 71 118 15 183 215 109 51 187 208 138 282 218 99 70 111 216 242 255 95 158 233 192 82 12 107 121 3 225 275 36 35 41 278 83 160 46 116 227 2 38 207 6 125 101 181 54 220 281 137 10 22 63 168 179 78 206 37 143 195 92 224 74 122 14 165 86 190 57 72 262 185 32 170 129 67 126 254 173 162 79 174 28 103 18 124 19 7 209 81 69 196 8 49 264 204 108 163 17 25 263 164 140 110 146 77 9 73 194 148 128 252 59 119 171 142 39 80 251 280 135 256 75 114 58 27 260 123 127 23 84 31 156 91 13 186 231 141 33 266 26 24 90 136 272 234 112 240 43 144 88 100 211 169 53 52 237 257 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.11 10 0.57 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.63 18 0.34 19 0.09 2 -0.57 20 0.42 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.48 8 0.3 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 8 9 10 rings 6 11 12 13 14 15 16 rings 6 19 21 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 4