123207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 14 15 15 15 10 23 6 6 7 7 12 13 9 10 11 15 16 17 12 13 18 14 14 19 20 21 22 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 2.5494 1.4861 3.0659 -3.7003 -3.1352 1.8582 -2.8353 0.2482 0.617 1.2325 -1.0996 0.869 -1.4631 -0.4788 0.7859 -0.1717 1.5139 -1.8504 -0.7655 1.5836 1.0397 -0.1372 2.6698 0.8631 -3.0344 -1.5165 0.3469 -1.7671 -1.8458 -0.5573 1.4938 2.9315 0.5096 1.1403 -0.8281 -0.1975 -1.1818 3.6432 3.4439 3.0536 1.9242 -2.2239 3.1897 4.6955 3.6042 1.796 0.2373 -0.2115 -0.0158 0.0642 -0.1588 -0.0738 -0.0192 0.2638 0.429 0.1737 0.1999 0.0197 0.0458 -0.0443 -0.9101 0.9964 1.047 0.2697 -0.1644 -1.5076 -0.7481 -1.4986 0.0026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E14700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18122905596954573437 10967382 1 18411699876505321491 13140716 1 17907014332724735233 13380535 76 17689428708207916073 13380536 305 18122352538368967484 14648413 74 18335421335065092897 14817 1 7834734953210978080 15490181 8 17906443681947913650 16945 1 18338519762852871657 17990270 104 18337668715188735891 193761 8 18051411760571838256 19591789 44 17617390918527849522 20645476 183 17251181004407427092 20645477 70 18119799455854229015 20871998 184 17698154058855414342 21524375 3 17539962201524902993 2334 1 18411699850772518937 23526114 1 18411135844225461894 23530152 11 17690843784073209143 23552423 10 18268431407288813021 241688 4 18266742372323105552 2748010 2 18339916009291590108 3071541 12 18339086015610094545 3071541 158 18335137596350830677 352729 6 17402327569247380040 458136 41 17832447640652546153 7364860 26 18340486789149766089 81228 2 17977955583137078441 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.38 4.06 3.71 0.67 3.89 0 0.04 0.1 0.12 -3.02 0.61 -0.15 0.28 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 568 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.08 11 -0.15 12 0.13 13 0.13 14 -0.15 18 0.15 19 0.15 2 -0.52 23 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 10 11 12 13 14 rings 15 0 0 0 0 0 0 0 1 6