5282077 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 24 25 25 26 26 27 28 29 30 30 31 31 32 32 32 33 33 34 34 34 7 17 11 20 15 22 21 27 64 28 65 8 9 35 10 12 36 11 13 37 14 38 39 16 40 41 42 43 44 45 46 15 47 48 18 19 49 50 51 52 21 24 25 53 54 55 56 23 23 26 27 57 58 59 30 60 28 61 29 29 62 31 63 32 33 66 67 68 34 69 70 71 72 1 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 1 8 9 35 1 1 8 7 12 10 36 2 1 9 7 11 13 37 1 1 11 2 16 9 40 2 1 16 11 49 19 53 25 2 1 25 19 60 30 63 31 2 1 31 30 32 33 69 34 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -1.702 -5.7588 2.6747 4.2509 6.6048 6.8642 -2.1665 -1.1441 -3.632 0.2819 -4.4335 -1.4999 -3.6693 0.4758 1.8834 -4.4511 -2.2394 2.3349 -3.979 -6.3143 3.7808 4.0036 4.6042 1.5094 -4.0364 4.7617 5.9675 6.1228 6.7246 -3.5636 -3.6125 -3.8854 -3.3764 -3.3809 -2.1547 -1.1006 -4.1607 0.5409 0.9941 -3.9538 -1.7702 -0.6453 -2.313 -3.038 -4.689 -3.3567 -0.2188 0.2397 -4.9037 -1.7445 -3.3105 -2.033 -3.5324 -6.3887 -5.7297 -7.3248 0.4854 1.9548 1.4622 -4.4998 4.2943 7.7854 -3.122 5.9825 7.7833 -3.8955 -3.12 -4.8615 -3.1462 -4.0767 -3.6789 -2.3818 -2.6232 -2.3524 -0.4131 0.4965 0.8437 0.1522 -2.2682 -2.7664 -2.7696 -2.2986 -1.8551 -2.3149 -4.2387 -0.7835 -0.3978 -0.4121 -1.7592 -0.0968 0.6426 -1.9397 0.2319 -0.106 0.2169 -0.035 1.9978 -0.1286 0.5202 0.1731 0.4971 3.0515 4.4372 5.4197 4.7603 6.118 -1.1763 -3.8622 -2.7547 -2.6514 -2.7927 -1.9011 -1.2567 -2.4641 -2.908 -4.8602 -4.6323 -4.3771 -0.2478 -0.4316 -0.2439 -1.992 -1.9082 -0.7089 0.4884 -0.8503 -2.3307 -2.352 -0.3869 -0.6632 0.9942 2.1376 -0.3812 0.7332 2.8983 0.8338 0.3855 6.46 5.342 5.2168 3.9654 6.1269 6.9196 6.3506 1.9451 -0.6613 -0.9674 2.6685 1.5648 -3.1241 0.6392 -0.4224 0.48 -0.0359 -0.4944 -1.8444 0.0324 -0.1356 0.1726 -0.042 2.9323 1.4074 -0.7256 -1.9008 1.569 -0.8587 0.3523 2.6596 -0.2221 -2.0301 0.405 -1.9828 -0.7668 -0.9072 -0.4503 -1.5562 0.8367 1.4631 0.5868 -0.3998 1.4389 0.9698 -0.7116 -1.473 -1.8889 -2.5148 -2.2678 0.6762 0.111 -1.0051 0.5174 -1.1471 0.9347 3.88 3.0824 2.7022 -1.7039 -1.9642 -2.7398 -1.9719 2.5238 3.4389 3.0307 0.7516 -2.9787 -0.7268 -1.8903 2.308 -2.9077 -1.2251 -2.3369 -2.0113 1.5454 2.3084 0.7858 1.8448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050991D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18409449189104120527 10937287 8 17978222761054059021 11059845 2 17976228293752097666 11410812 94 18263945301997124940 11434127 23 18059570231060311492 12788726 201 18259978297665316315 14068700 675 18188200018409694373 14251764 75 17907582424440727737 14347329 18 18410579440140004672 15183329 4 18335142033410996990 15419008 47 18058732532406829635 15513586 35 17314533584542013045 15968369 153 18127685135504572660 16067689 391 16413239499618718844 16067690 210 18187639271146943017 21033650 10 18335430062327966194 21859007 373 18201711869395216794 21927370 108 18193006022769931259 22122407 14 15719391728779377015 23516275 100 17981027923616606169 23559900 14 16271646827245574546 4616759 239 16880192480088160848 46194498 28 17916862564471259944 508706 21 18342731936264623727 550186 7 18342175544821398071 6608658 132 18187080667874277477 9849439 229 18048310047171605429 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.49 16.94 6.59 2.53 22.28 11.34 0.62 4.53 -7.41 -18.88 0.43 2.62 -0.05 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 220 62 209 108 215 161 229 299 199 142 180 235 100 177 227 238 87 266 222 95 67 185 111 135 56 37 279 290 297 91 98 243 74 25 101 144 236 276 145 216 90 268 146 139 57 41 43 160 121 233 94 234 126 93 85 251 189 263 16 173 50 190 225 72 168 205 196 256 81 147 117 82 114 212 17 200 157 289 123 61 274 18 165 214 113 280 277 149 203 70 104 115 64 20 73 120 65 35 80 270 23 272 219 24 207 254 262 1 240 118 271 141 6 34 107 228 246 103 217 249 33 13 194 296 255 119 78 96 110 138 211 30 294 193 201 267 31 174 252 55 155 284 28 169 52 208 186 265 10 134 195 48 8 36 245 150 253 75 128 192 44 275 231 58 88 12 198 116 60 7 239 140 54 21 191 83 125 171 261 47 176 204 166 154 59 218 295 162 158 264 71 181 106 46 259 122 129 278 124 247 298 213 178 9 163 273 187 133 152 287 69 4 148 27 26 40 237 292 19 112 5 79 77 188 286 170 49 197 156 136 164 206 230 89 221 258 244 241 224 293 99 66 38 45 159 288 42 153 29 183 282 172 242 3 151 182 132 53 32 184 167 226 22 285 63 97 232 130 260 143 11 257 248 84 175 76 109 102 14 283 127 39 131 223 137 202 68 250 210 86 92 269 105 51 179 291 281 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.56 11 0.42 14 0.14 15 -0.06 16 -0.29 17 0.28 18 -0.12 19 -0.15 2 -0.56 20 0.28 21 0.47 22 0.08 23 0.09 24 0.14 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.16 30 -0.15 31 -0.14 32 0.14 33 -0.29 34 0.14 4 -0.57 49 0.15 5 -0.53 53 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 64 0.45 65 0.45 69 0.15 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 5 donor 1 6 donor 6 22 23 26 27 28 29 rings 6 3 15 18 21 22 23 rings 34 4 4 0 3 3 0 0 1 33