2950 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 11 12 13 13 14 14 15 15 16 16 17 18 9 10 11 25 12 26 7 9 11 8 9 12 10 13 10 14 15 16 17 19 18 20 17 21 18 22 23 24 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 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 23 24 25 26 -0.0004 0.0001 -2.5612 2.5603 -1.273 1.2731 -1.273 1.2732 0.0001 0.0001 -2.4865 2.4867 -2.4865 2.4868 -3.6935 3.6936 -3.6935 3.6937 -2.5134 2.5138 -4.6449 4.6397 -4.6345 4.6348 -3.4935 1.6748 -2.3654 2.9787 -2.4514 -2.4516 -0.3917 -0.3919 1.0047 1.0045 -1.141 1.754 -1.0899 -1.0902 1.7029 1.7028 -0.3901 -0.3905 1.0032 1.003 2.7893 2.7891 -0.9159 -0.9254 1.5458 1.5454 -2.7279 -2.8445 -0.001 -0.0017 0.0009 -0.0012 0.0004 0.0005 0.0004 0.0009 0.0007 0.0003 0.0002 -0.0002 -0.0002 0.0011 -0.0001 -0.0004 -0.0007 0.0002 -0.0005 0.0015 -0.0003 -0.0012 -0.0011 0.0001 0.0009 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B8600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15744444492888268992 10608611 8 18410853261105211552 10616163 171 18411703226580117750 10863032 1 18413388739213609481 10967382 1 18410856538164953095 11132069 177 18410849971244561584 11471102 20 18410569574267667012 12382932 28 18412262843712562560 13132413 78 18412265072758599109 13140716 1 18410573942207085842 13221675 6 18410573989446424930 13897977 150 18411134723202197685 15196674 1 18410573989446509381 15442244 35 18194682570951600970 15536298 74 18343019978256911948 16945 1 18410855455833376388 18186145 218 18341618066292307884 193761 8 17834113039590524964 19591789 44 18410858758663525827 200 152 18059564811549340829 20510252 161 18271807865426708841 21267235 1 18410583880756432418 21501502 16 18410573993746686470 221490 88 18336836389250126386 2334 1 18410855490192932869 23402539 116 18342448270896848870 23463225 33 18409449167682018076 23559900 14 18342174419930258486 238 59 16020813766374292181 2748010 2 18411136939399878852 3312278 4 18411984684361005024 335352 9 18050285860358865461 34934 24 18410847763546767362 5104073 3 18410855460138725282 528886 8 18411695482716913008 53812653 166 18342735256068959752 69090 78 18412541003359467063 7364860 26 18342176618600268070 7832392 63 18412262847938821503 84936 31 15839866188318008454 8809292 202 18334017206733879107 9709674 26 18412267233164241086 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 346.95 6.24 2.73 0.6 0 0.19 0 0.19 0 0 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 791.33 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.7 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 26 1 -0.57 10 0.4 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings 18 0 0 0 0 0 0 0 1 14