5358392 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 12 12 13 13 14 14 15 15 16 17 17 17 9 11 17 10 11 25 6 8 9 7 18 19 10 11 12 13 10 14 20 15 21 16 22 16 23 24 26 27 28 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 6 10 11 2 4 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 -0.685 3.2737 2.1186 4.0948 -0.5613 0.5163 1.7716 -1.9043 -0.097 1.4052 3.0337 -2.8969 -2.2659 -4.2434 -3.6124 -4.6012 4.6538 0.4467 0.4462 -2.7132 -1.5318 -5.0146 -3.8918 -5.6496 3.7595 4.727 5.1513 5.1508 -2.5539 1.8042 -2.3947 -0.4607 -0.1796 0.8104 0.0049 0.1834 -1.4917 -1.4174 0.4349 -0.7994 1.5326 -0.4352 1.8969 0.9129 2.1524 1.4241 1.4216 -1.8637 2.3328 -1.2002 2.9465 1.1966 -1.3712 3.2438 1.778 1.7779 0.0007 0.0001 0.0005 0.0006 -0.0001 -0.0017 -0.0008 -0.0005 0.0002 -0.0001 -0.0004 -0.0008 0.0003 -0.0002 0.0009 0.0006 0.0006 0.9027 -0.9077 -0.0015 0.0007 -0.0004 0.0016 0.0011 0.0001 0.0007 -0.9002 0.9017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C33800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.2471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18264205816615681477 10967382 1 18410855442995817349 11471102 20 18339077073356036262 122479 349 18334579087504025338 12346645 44 18410011035498775161 12390115 104 18270982205298474105 13081056 2 18411421704353446565 13140716 1 17832997417925316523 13380535 76 18410292527471108978 13583140 156 16805869805733236337 14123255 52 18411135870190587244 14325111 11 18410855421842714757 14415576 193 18410014325370033436 14897335 6 18411135852884104550 15196674 1 18410575097590250277 15442244 35 18051412864172490697 15536298 74 18342176609498604630 15775835 57 18343584032038001407 16945 1 18338517555155480263 18186145 218 18200320913554314701 204376 136 18409731793604332624 20510252 161 18342462568827244065 20645477 56 18339079414535465520 20645477 70 18200876171311278943 21267235 1 18339369578135946967 21501502 16 18339920399323030155 21524375 3 18411980264987330898 21652331 79 18409729573365203629 221490 88 18337963289742261947 23402539 116 18342730844973795684 23402655 69 18201719548237618413 23558518 356 17612868610244652824 23559900 14 18196929972523888562 2748010 2 18337116661525198423 3545911 37 18335987484806189733 449060 50 18408606946434203341 474 4 17895479227621242388 474229 33 18338517555593330179 4990 188 17988933244968324014 5104073 3 18262523585537242425 58051976 378 18341891853298677285 6333272 397 18409167748587446016 633830 44 18272653394352930781 69090 78 18412542141056529454 7364860 26 18268993081405306662 77779 3 18411702050091121549 7808743 9 18121778589542780656 9709674 26 18411143510974739391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.39 8.83 2.42 0.59 0.65 0.47 0 -4.95 0 1.13 0 -0.05 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.57 10 0.56 11 0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.57 4 -0.53 5 -0.48 6 0.44 7 -0.12 8 0.12 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 5 6 7 9 10 rings 6 8 12 13 14 15 16 rings 17 0 0 0 1 1 0 0 1 3