71872 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 7 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 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 3 7 8 4 5 14 6 15 16 17 9 10 18 19 20 21 22 23 11 24 12 25 13 26 13 27 28 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 4 5 14 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 0.7326 2.746 1.5397 0.4612 1.8289 -0.9684 2.4873 3.8458 -1.3765 -1.8223 -2.7125 -3.1583 -3.6034 1.2017 0.9151 2.3672 2.421 1.7678 2.1344 3.4081 4.7182 3.5793 4.1979 -0.7173 -1.4879 -3.0595 -3.8518 -4.6435 -1.2854 -0.2605 0.5469 -0.3649 1.6924 -0.1327 -1.3702 0.5663 1.1507 -1.2111 1.3675 -0.9942 0.2952 0.9439 2.1211 2.5101 1.3576 -2.0984 -1.0215 -1.9426 -0.0577 1.1125 1.2788 2.0091 -2.2205 2.371 -1.8293 0.464 -1.3272 0.1968 0.0184 -0.5566 -0.9427 -0.1952 1.1136 0.6924 0.0872 -0.159 0.4246 0.178 0.4699 0.9842 -1.3652 -0.4518 -1.8039 0.7286 2.0917 1.2799 0.9216 1.6049 -0.0601 0.0688 -0.3782 0.6534 0.2148 0.7331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000118C000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.4986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18130227051689624193 11132069 177 18343867731723531241 12162725 195 18409732884810979333 12251169 10 18407478872851733825 12382932 28 18272373027440936921 12696612 119 18335426759202748724 12932764 1 17822015298012852847 13380535 76 18272371958168257463 13581323 91 18186524297726175427 14144814 61 18335700520381084051 14325111 11 18343021081667939632 15219456 202 17988933214698012791 15375462 478 18410006650078807164 15669948 3 18200032979179068647 15775835 57 18130505318378213616 16945 1 18333731320841345791 17834069 15 18262512581187431456 17846911 113 18060137622483949073 200 152 18338220665999996119 20361792 2 15357698582544828703 20525323 117 18131066030933202943 20559304 39 18335988639894013948 20645464 45 16774081790839710647 21501502 16 18337960085865028893 21501925 9 18335419097207718395 22445834 79 18187361017200349907 230 275 16988847146424903544 23402539 116 18342727542898280111 23463225 33 18408887334372640469 23552423 10 18188213216274319597 23557571 272 16487256595133479145 2748010 2 17762910865984096517 3248919 1 18272939297609689309 369184 2 17967816063505691661 57812782 119 17530962488497840017 7364860 26 17916312623372677470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 6.17 1.6 0.98 0.34 0.14 -0.09 0.25 1.88 0.08 -0.07 0.42 -0.12 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 525.473 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 6 10 19 4 12 16 14 5 20 9 13 17 11 8 15 18 3 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 -0.81 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.33 4 0.42 6 0.09 7 0.27 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 cation 6 6 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 2