6040 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 10 12 11 13 4 5 8 6 18 19 7 20 21 9 24 25 9 26 27 10 22 23 28 29 11 30 31 32 13 14 15 16 33 17 34 17 35 36 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 1 1 1 1 2 1 1 10 1 8 11 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 1.0919 1.3469 -2.46 -2.6405 -3.6478 -3.8521 -4.8926 -1.2711 -5.1178 -0.0217 0.2126 2.2921 2.4141 3.4234 3.6609 4.672 4.7897 -2.7531 -1.7963 -3.4993 -3.8174 -1.1371 -1.3763 -3.9935 -3.6695 -4.7822 -5.7708 -5.9496 -5.3976 -0.0547 -0.6356 0.3917 3.3392 3.7629 5.5531 5.7624 -1.2678 1.5074 -0.3266 0.3676 -1.1194 1.2998 -0.2357 -1.1776 0.5467 -0.3642 0.708 -0.6075 0.7403 -1.3438 1.3643 -0.7226 0.6308 -0.3495 1.0192 -1.6055 -1.9134 -1.6855 -1.9781 1.7701 2.1083 0.4642 -0.8551 1.2484 -0.1449 0.0731 1.3941 0.2716 -2.3961 2.4157 -1.2922 1.113 -0.0982 0.6349 0.2748 -1.008 0.6214 -0.9651 0.7177 0.2331 -0.571 -0.0711 0.9848 -0.0964 0.2483 -0.4492 0.1981 -0.486 -0.1681 -1.8316 -1.248 1.5933 -0.1179 1.1978 -0.5121 -1.945 -0.2456 1.5557 0.9322 -0.4451 -1.3751 -1.0755 1.0689 1.9762 -0.7067 0.4527 -0.7667 -0.2015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000179800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17531795862651596117 11287383 113 18186805802583086296 11401426 45 17917706920518111850 11471102 20 18272370880115381818 12236239 1 16558752312685516203 12916748 109 17530687606169380065 13081056 2 18335420175170812685 13134695 92 17561078124878531192 13675066 3 18337392737543193810 13760787 5 17775568641079044816 14573314 32 18333450923933068583 15219456 202 18408884044564724855 15242439 84 18407760322206398767 15788980 27 18342736321051888119 17834072 33 17917426566448893735 17834072 8 18341617001419844110 18186145 218 18410575080384104946 19433438 28 18114183046942023089 200 152 17489587844248246721 20645477 56 18260545658043657197 20645477 70 18201443545329136206 21033648 29 18337098025910313281 21267235 1 18200888300826410630 21503847 285 16588029021757193260 221357 26 18343293748263312453 22289505 5 18341327808281790692 231179 274 18334009493104256738 23402539 116 17386001801739686543 23402655 69 18273495671509244508 23536379 177 17240482481876042914 23557571 272 18040439871345210149 23559900 14 18410293593255968698 29717793 49 16988570073995536204 3268164 11 17313374652420997855 34934 24 18130218359292813558 3545911 37 18409169921772176575 4047638 21 18260547827344967962 4072396 5 18341880880411688130 4214541 1 18408324393373020683 474 4 14563677559285475838 4990 188 18334577927826055426 5104073 3 18334857212211041065 522135 26 18344146986365628214 5281201 14 18334298660415088548 542803 24 16773800298625141035 633830 44 18114175367208337831 77779 3 18335140903480604799 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 11.39 1.45 0.92 3.44 0.05 0.02 0.98 1.35 -0.42 0 0.5 0.12 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 705.364 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 8 16 18 4 6 17 14 10 5 3 20 9 15 11 2 13 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.28 11 0.28 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.36 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 4 0.27 5 0.27 8 0.27 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 6 1 1 acceptor 1 2 acceptor 1 3 cation 6 1 2 10 11 12 13 rings 6 12 13 14 15 16 17 rings 6 3 4 5 6 7 9 rings 17 1 0 1 0 0 0 0 1 1