644 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 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 4 4 5 7 9 10 11 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 25 5 6 7 8 6 10 11 12 18 20 19 35 22 40 26 41 42 18 23 24 23 27 37 24 25 26 27 27 38 39 21 28 20 21 29 22 30 31 32 33 34 25 36 26 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 18 3 13 21 28 3 1 19 4 20 21 29 3 1 20 3 19 22 30 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 3.4342 5.7998 0.3002 -0.4692 3.0994 4.323 2.0279 4.0731 -6.3883 6.0982 6.7597 5.9437 -1.9952 -3.1126 -3.7689 -5.4405 -4.3624 -0.6208 0.4353 1.16 -0.3633 2.4943 -3.0506 -2.4842 -4.1222 -5.4133 -4.3571 -0.4331 1.1009 1.3027 -1.2801 0.2566 3.1697 2.3638 0.0602 -1.8632 -2.3192 -5.2075 -3.5238 1.353 6.9154 7.7158 0.6428 0.7527 -0.965 -3.3588 -0.8966 1.1737 1.4191 0.8428 -0.1238 1.8098 1.2505 -0.6916 -0.5604 1.4303 -1.4766 1.5779 3.2435 -0.3996 -2.2902 -1.8996 -1.0536 -1.2124 0.269 -1.6102 -0.2944 0.3637 2.057 0.6789 -2.6077 -2.7488 -1.2626 -0.3792 -1.8816 -0.3038 -4.1285 -2.4398 1.8509 3.7978 3.6016 1.3612 1.7077 1.0342 -1.2432 0.5021 -0.5725 1.1224 -0.8755 -0.0015 -1.0509 -2.5869 -1.0929 1.6876 -0.6992 0.8815 -0.1074 0.7338 -1.1394 0.1632 1.4355 0.3746 1.3841 0.105 1.7295 0.3676 0.0772 -0.8557 -0.552 -0.534 0.7467 0.4188 2.1922 -0.5724 2.2901 2.3325 0.9094 0.9647 0.8524 -1.1652 1.2064 1.5193 1.8791 -1.7604 2.2205 -0.6639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000028400000064 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.8325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 13190341262072951941 10692045 39 18261103025283860666 10906281 52 18260844708685854908 11315621 136 11382955277811623485 12236239 1 18410851028065161039 12516196 113 11239997862710834950 12633257 1 17603870043900265092 13631057 29 18189333632363234155 13914758 101 18202565047790600858 14251764 30 10953725695878860024 14251764 38 18198903806782011800 14341114 176 12179846099839670246 14739800 52 18271509936651346448 15183329 4 18202845452861408672 15238133 3 18260835925504452740 15348495 7 14057011549896888716 20511986 3 18338784637928838893 21033650 10 18057911107105909424 21315763 76 18187077356581275013 21403212 168 17458611316392001098 21424621 283 18411138026195397048 21641784 216 14117531960346156626 22950370 63 9079121068257980186 23559900 14 17346305025809850409 23569917 315 18186524310396086467 2838139 119 18201995525983328776 34797466 226 17131836485991281620 4098825 35 16128110956973570073 46194498 28 16558458785867289817 474 4 18041002838615656879 5104073 3 18187652349596614283 5283173 99 18060140942478039664 543368 44 18342737404138105017 57724786 102 17023476342999721036 633830 44 18261685770076890999 9981440 41 18409732884590135458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.75 15.58 2.68 1.57 9.14 0.22 0.18 -10.56 0.89 -1.29 -1.24 1 -0.23 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 100 137 203 29 430 141 463 76 181 174 425 128 363 246 63 60 1 62 64 274 81 497 25 490 192 58 31 283 418 442 15 164 183 129 434 188 130 361 180 22 197 33 61 117 87 11 4 185 108 392 133 105 501 2 39 300 45 19 193 80 288 153 72 450 345 195 239 421 6 484 35 493 96 461 312 468 307 5 212 364 53 162 84 165 3 55 139 353 206 405 371 46 221 92 474 14 90 37 386 227 298 451 13 21 261 505 456 293 424 196 179 399 28 444 318 50 313 148 24 228 23 88 154 395 42 147 481 40 56 7 224 219 412 462 68 143 368 370 149 170 57 411 204 341 93 236 398 173 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 1.51 10 -0.77 11 -0.77 12 -0.7 13 0.05 14 -0.53 15 -0.57 16 -0.66 17 -0.85 18 0.54 19 0.28 2 1.51 20 0.28 22 0.28 23 -0.07 24 0.04 25 0.14 26 0.87 27 0.55 3 -0.56 35 0.4 36 0.15 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.5 41 0.5 42 0.5 5 -0.55 6 -0.54 7 -0.77 8 -0.7 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 donor 1 16 donor 1 17 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 15 24 cation 4 2 10 11 12 anion 5 13 15 23 24 25 rings 5 3 18 19 20 21 rings 6 14 16 23 25 26 27 rings 27 3 0 3 0 0 0 0 1 6