6721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 3 -1 5 -1 6 -1 9 1 10 1 11 1 1 1 2 2 3 4 5 6 7 8 9 10 11 12 12 13 13 14 14 17 15 19 16 20 9 9 10 11 10 11 12 13 14 15 16 16 17 15 17 18 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -2.3918 2.3923 -1.0971 1.0981 2.3856 -2.3864 3.5117 -3.512 0.0003 2.4288 -2.4292 0.0001 1.2078 -1.2081 -1.2079 1.2081 -0.0002 -0.0004 -2.2932 3.081 -1.225 -1.2242 -3.269 -3.2688 2.8342 2.8336 0.9497 0.9489 -2.6657 1.5813 1.5807 -1.2409 0.8517 0.8514 -0.5435 -0.5432 1.549 2.6365 -2.0626 -0.7016 0.0003 0.0012 -0.0011 0 -0.0007 0.001 0.0004 0 -0.0001 -0.0004 0.0003 0.0006 -0.0004 -0.0007 0 0.0004 -0.0009 -0.0012 -0.4791 -0.4384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A4100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338235946987161461 10411042 1 17257934789399650119 10967382 1 17834113039632580069 13140716 1 18410573942212367121 13380535 76 18410852161593304449 14648413 74 18192435164841915457 16945 1 18410855451538305159 193761 8 18410856559645519047 19591789 44 18410866455244757858 19868273 325 17472979978866685118 20510252 161 18198909303796513432 20645477 70 18190735329004194213 20871998 184 17695919103998292646 21501502 16 18410852170183239045 2334 1 18410855494488023593 23402539 116 17983288523970072831 241688 4 16897646784222005346 2748010 2 18409454682335500285 3071541 12 18051415067438264684 3071541 158 17541104160140041556 352729 6 18338516459833012937 54173680 148 17977384167987888610 7364860 26 18195245503529863733 81228 2 17834679670325501608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 287.95 4.15 3.79 0.55 0 1.92 0 -2.74 0 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 624.565 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.8 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 20 1 -0.53 10 0.91 11 0.91 12 0.13 13 0.13 14 0.13 15 0.08 16 0.08 17 -0.15 18 0.15 19 0.45 2 -0.53 20 0.45 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 0.91 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 12 1 1 donor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 11