68463588 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 17 17 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 16 18 9 9 11 25 6 7 8 9 10 19 20 11 13 12 21 22 14 23 24 15 26 27 28 16 29 18 30 31 17 32 17 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 5 6 7 8 9 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 2.412 -2.8765 -0.6614 0.8539 -0.2157 -1.6591 0.7345 0.2177 -0.071 -2.1186 1.3276 1.5949 1.0565 -3.562 2.2462 1.9846 2.5742 -3.8379 -1.7421 -2.3266 0.2231 -0.493 -2.08 -1.4659 1.1489 1.6328 1.8722 2.371 0.5971 -4.2295 -3.8377 2.6988 3.2951 -4.8917 -3.6319 3.4528 3.0183 -3.2184 -1.6033 -1.1634 -0.668 -0.0611 -1.844 -2.1549 -0.0907 -0.378 -2.4637 1.1201 0.4251 0.4458 1.9727 1.6381 1.5726 0.0877 -1.494 -1.128 -2.6362 -0.8595 0.7218 -2.0321 -3.254 -2.9306 -1.7256 1.3723 -0.4082 0.7399 0.1851 2.3075 1.8617 1.2922 1.0199 -0.0335 -0.6905 -1.4658 0.6086 0.6897 0.2087 1.9063 -0.573 -0.6467 -1.0122 1.7714 0.8541 -0.6178 -1.6317 0.2477 -0.9847 0.3494 1.4791 0.9671 2.7374 2.1737 -1.4272 -0.9806 -2.335 1.0161 2.7236 1.5487 1.8045 -0.365 -1.6324 -2.5814 -1.4486 0.2887 1.3856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0414ABE400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.7479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17825122427626439125 104564 63 16035207391578448029 10498660 4 18411694418388372333 11221954 11 18053384576216168057 11725454 13 17486187196887241752 12035759 4 17401793829567148798 12423570 1 15322768567019964315 12725867 57 17551503349905960775 13132413 78 17610893496175946384 13134695 92 17829299437998260679 13294875 104 18408878534338007544 13464514 151 18192164701918752028 14614273 12 16909202093479821340 14817 1 12387880082094183814 14955137 171 18265893545020398866 15238133 3 16888650619313767065 15490181 7 18338521966065820435 16945 1 18200047238538997966 17093844 170 16033793419472452565 17980427 23 17838016400764598953 20559304 39 18051971425154814009 20600515 1 17538279540712539171 20671657 1 18335693914974551417 21524375 3 18335422395637223725 22112679 90 16820259870336145530 23402539 116 17187552283714194766 23419403 2 17035071658770609867 23557571 272 17618228742125350964 23559900 14 18058749008682605644 238 59 18411982438652460237 25 1 18267887032742146333 2748010 2 17553788521821186556 539174 4 17463085280592224224 5845 1 17185559470391067471 5895379 119 17485081891317031993 5939293 188 18052249597017207641 6442390 28 18043841820899588307 7364860 26 18194962946416566893 81228 2 17616260611905303755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.32 4.72 3.95 1.6 4.93 0.86 -0.16 4.47 0.45 -1.07 -1.09 -0.97 -0.68 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 6 8 9 13 12 4 15 20 10 11 7 18 17 3 2 14 5 19 22 24 23 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 11 0.12 13 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.29 2 -0.29 25 0.37 29 0.15 3 -0.57 32 0.15 33 0.15 4 -0.55 5 0.2 7 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 3 acceptor 1 4 donor 5 4 5 7 9 11 rings 6 7 11 13 15 16 17 rings 18 1 0 1 0 0 0 0 1 2