75787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 12 12 12 6 12 8 19 11 20 11 7 8 11 7 9 13 10 10 14 15 16 17 18 1 1 1 1 1 1 2 1 2 1 2 1 1 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 -2.7104 1.8463 2.0953 3.1606 0.8276 -1.5823 -0.3281 0.729 -1.6809 -0.5252 2.1273 -3.9594 -0.2779 -2.6222 -0.6159 -4.0939 -4.7479 -4.0863 1.5804 2.9745 1.0899 -2.0061 2.0606 0.3297 0.1607 0.3302 0.9397 -1.2277 -1.0582 -1.8371 0.8168 0.4015 2.0228 -1.5963 -2.9179 -0.1343 1.1594 -0.2524 -2.9398 2.4949 0.0954 -0.1311 -0.4979 0.5198 0.0174 0.0411 0.0744 -0.0727 -0.0491 -0.1059 0.0527 0.0559 0.1572 -0.0796 -0.1763 -0.8899 0.1085 0.9253 -0.1908 -0.4701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001280B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.3243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 21 18339375135733944203 13380535 76 18411134753451753955 14325111 11 18411700959338311393 14897335 6 18341888602140283359 15775835 57 18261678189475320700 161256 15 18192995919993104486 16945 1 18409452483296407414 18186145 218 18271251500032399541 193761 8 18338801220528855007 20645477 70 18269269068072988415 21040471 1 18340486758968814002 21501502 16 18411414046664270999 23235685 24 18411693296626109913 23402655 69 18270668785151211309 23463225 33 18335134306484600312 23552423 10 18409166627527265182 241688 4 17115797617856203195 2748010 2 18411145731398757639 5084963 1 18057882442314652515 528862 383 18335696096633529347 528886 8 18411694404685318488 53812653 166 18201432614262418841 7364860 26 18201157642114412678 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 4.72 1.93 0.62 2.4 0.5 0 -1.72 0.29 -0.76 -0.19 -0.06 -0.03 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 470.871 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 0.63 12 0.28 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 0.09 6 0.08 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 4