5366448 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 14 8 8 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 2 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 9 10 21 22 23 24 25 26 27 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 8 7 21 10 24 3 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 -2.153 -1.1606 3.2055 -2.7074 -1.2848 -3.6971 0.0068 1.1383 0.0739 2.1683 4.4101 -1.8542 -3.1986 -3.4158 -0.9126 -0.4396 -1.9771 -4.2504 -3.4244 -4.3558 1.118 -0.8155 1.0118 2.2505 4.3423 4.6629 5.2164 -0.3857 0.5833 -0.8633 0.5077 -1.9802 -0.8509 1.0542 0.2045 2.2266 -0.037 -0.4594 0.7231 1.4522 -0.1088 -2.507 -1.7742 -2.6424 0.047 -1.3972 -1.4847 -0.2866 2.8276 2.6229 0.389 -0.5767 0.5757 -1.1052 0.0567 -0.8807 -0.2011 1.6183 0.5539 -0.9207 -0.3798 -0.6808 0.2676 0.1372 0.4295 2.268 1.3664 2.1797 -0.3296 1.2169 1.0823 -1.2108 -1.8284 -0.3198 -1.6517 0.4284 0.6425 1.1285 1.5167 0.1734 0.0692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051E2B000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.1378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335423486395308548 12382932 28 18340497698303446514 13296909 8 16773799182097317409 14577589 140 18040720229788672485 15375462 189 18113624486408307354 15375462 478 17131832092529816457 17834072 14 18339628053362087169 17841504 4 18200033000580110433 18186145 218 11963388578785105102 20201158 50 18335136496807580198 20211469 26 18201715171581456734 20281407 28 18113899381352617258 20645476 183 14996274830092420043 20711985 327 18272373091791801108 20711985 344 17532072935002121357 21028194 46 10880005665412035038 21061003 4 18411419509830938568 21119208 17 15864065460130015910 23402539 116 18060126644304940943 23419403 2 17201325621500163081 75552 356 18410296912711553674 81228 2 18196387939087617936 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 232.85 6.37 1.74 1.12 5.69 0.37 0.23 -2.6 0.42 -0.27 0.22 -0.87 0.07 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 419.602 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 17 23 12 18 19 15 13 21 22 20 5 8 24 14 9 10 7 2 6 3 11 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 0.54 10 -0.07 11 0.28 2 -0.37 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.36 4 -0.08 5 -0.08 6 -0.08 7 0.08 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 3 acceptor 11 0 0 0 1 1 0 0 1 1