6764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 9 11 11 12 12 13 13 14 14 15 16 9 10 7 15 8 16 6 7 11 8 12 9 10 10 13 17 14 18 15 19 16 20 21 22 2 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 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 -1.3335 1.3333 -2.8107 2.8107 -0.7376 0.7376 -1.4599 1.4599 -0.7499 0.7498 -1.523 1.5231 -2.9164 2.9166 -3.5066 3.5067 -1.0747 1.0748 -3.5174 3.5176 -4.5858 4.5859 -2.7492 -2.7493 -0.5035 -0.5036 0.8057 0.8056 -0.3906 -0.3907 -1.6771 -1.6771 1.9675 1.9676 1.8981 1.898 0.6494 0.6492 2.9571 2.9571 2.8005 2.8004 0.5418 0.5414 -0.0017 0.0011 0.0004 0.0004 0.0001 0 0.0001 0.0003 -0.0005 0.0004 0.0001 -0.0005 0.0002 -0.0006 0.0004 0 0 -0.0008 0.0001 -0.001 0.0006 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.1984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410572889935349317 10967382 1 18410855438679887461 11132069 177 18411694426397817624 11471102 20 18338511933238455805 11680986 33 18336837389687505467 13140716 1 18266459995376752554 13380535 76 18410853261104971202 13897977 150 18337670811180320397 15196674 1 18410856559639964964 15309172 13 18410583863908885897 15442244 35 17908142075241463569 15536298 74 18199746942952318614 15775835 57 18410579487004888608 16945 1 18410856563934828326 18186145 218 18270968937975529141 193761 8 18410856563935211591 19591789 44 18410580586516555367 20510252 161 18054232308386545672 20645477 70 18194957436390433205 20871998 184 18127136500671341247 21501502 16 18411132558533217327 21524375 3 18410008836174845738 2334 1 17978511167216201542 23402539 116 18270388516432413861 23463225 33 18334852762915084944 23559900 14 18271814510880202324 238 59 17684890706172255797 25 1 18337671918970626964 2748010 2 18050851309978042887 335352 9 18338516314025690878 352729 6 18338801233344606914 528886 8 18410851096626174456 53812653 166 18341609283147614592 54173680 148 18193276531597284802 69090 78 18411978091876277949 7364860 26 18269274547717904862 81228 2 17761484090384964609 9709674 26 18342742965703898830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 307.57 5.09 2.87 0.59 0 1.31 0 -2.28 0 0 0 0 -0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 697.001 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.48 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.16 16 0.16 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 3 -0.62 4 -0.62 7 0.4 8 0.4 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 3 5 7 11 13 15 rings 6 4 6 8 12 14 16 rings 6 5 6 7 8 9 10 rings 16 0 0 0 0 0 0 0 1 1