10178 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 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 5 -1 7 -1 10 1 11 1 12 1 13 1 1 2 3 4 5 6 7 8 9 9 9 10 11 13 14 14 15 16 17 17 18 19 20 20 20 10 11 10 11 12 12 13 13 12 14 20 15 16 17 15 16 18 19 18 19 21 22 23 24 25 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 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 -0.536 0.2096 1.4826 2.0044 2.1944 3.8673 -4.3744 -4.1409 1.9181 0.2415 0.7629 2.7108 -3.6555 0.5148 -0.3044 -0.0477 -2.2487 -1.6862 -1.4295 2.5171 -2.329 -1.8727 2.7278 1.8569 3.4562 -3.5543 3.4319 -2.712 2.1752 -0.0853 0.4491 -0.7063 1.476 -0.2886 -2.575 2.3081 0.0543 0.3193 -0.135 -1.2606 1.141 0.1659 -1.1102 1.2915 -0.3848 -1.9847 2.2843 0.5966 -0.9162 -0.949 -0.0613 -0.2286 -0.2486 -0.365 1.887 0.5723 0.2284 0.1766 -0.3215 -0.1431 -0.2601 0.7709 0.1512 -0.2028 -0.1154 -0.173 0.0317 0.0018 -0.0557 -1.6449 0.0703 -0.032 -2.0804 -2.3406 -1.6081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.6277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.238 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410577301035054303 11578080 2 12820172900292762858 13140716 1 18266181828031339851 13172582 1 18409161142811472840 13380536 305 18338810003799837277 13583140 156 17313651772263803891 14178342 30 18340765919422493161 14787075 74 17630875196176760681 14790565 3 18337967739392086996 15375462 189 17822275908291803312 16945 1 18410015425023845615 18186145 218 18130518444040940975 193761 8 17762058039807627053 20028762 73 18056481875377302807 20233049 118 18259711089995118980 20511035 2 17770209767713915880 20600515 1 18413106195312671364 20645477 70 18334292106996328591 20905425 154 17909273481317491974 21501502 16 17977944914454022317 2334 1 17977951507613884975 23402539 116 18271514356262416262 23419403 2 15303848716331837177 23493267 7 17532398441814491978 23558518 356 17181379629614919604 2748010 2 18050001095722003565 3060560 45 18411138034980621007 350125 39 17762626092129669248 352729 6 18195532725574035455 394222 165 17531827842999323500 53812653 166 18343299249609496779 589210 1 17762338415177855332 5939293 188 18411136973886893325 6333272 397 18339363084234994803 7364860 26 18056195761228750375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.73 5.42 3.18 0.94 3.93 0.65 0.09 -0.93 0.72 -0.33 -0.34 -0.91 0.04 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 726.717 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.52 10 0.91 11 0.91 12 1.04 13 0.91 14 0.1 15 0.13 16 0.13 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 0.37 21 0.15 22 0.15 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 14 15 16 17 18 19 rings 20 0 0 0 0 0 0 0 1 1