589098 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 13 13 13 12 13 12 5 7 14 5 6 8 9 7 12 15 10 16 11 17 11 18 19 20 21 22 1 1 2 1 1 1 1 1 2 2 2 1 1 1 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 21 22 -3.0795 -2.0251 0.6937 0.6105 1.4757 -0.7161 -0.6321 1.16 2.8684 2.5513 3.3905 -1.9505 -4.3467 1.0481 -1.389 0.526 3.5226 2.9809 4.4683 -4.4496 -4.4498 -5.1317 -0.3913 1.6444 -2.0437 0.1857 -0.9106 -0.3292 -1.7025 1.4832 -0.7737 1.6355 0.523 0.4035 0.2758 -2.9901 -2.475 2.3649 -1.6391 2.6338 0.6644 0.889 0.8887 -0.485 -0.0003 0.0002 0 0.0002 -0.0001 0.0004 0.0002 0.0002 -0.0002 -0.0001 -0.0002 0 -0.0003 -0.0001 0.0002 0.0004 -0.0003 -0.0001 -0.0003 -0.9003 0.8999 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008FD2A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.4522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334579035721779045 10608611 8 18335416825270648485 10967382 1 18410573989514996710 10980938 120 18410011005302154842 11471102 20 18411133619622326101 13380535 76 18410574015290478026 14251717 144 18411696582587178391 14325111 11 18410855477450618177 14897335 6 18340763857505666870 14911166 2 18340497711710341166 14993402 34 18410016533135990012 15442244 35 17980200777470390841 15775835 57 18342741857328042573 16945 1 18410856568493630658 18186145 218 18343588425452130013 193761 8 17690279738866255948 20606313 2 18411135827056246076 20645477 70 18340200783468056527 21028194 46 18335140894711361148 21501502 16 18194678391980102926 21524375 3 18411417327839677210 23402539 116 18272078431080615757 23402655 69 18342451517955668589 23463225 33 18335135358899326338 23559900 14 18199478817799996892 2748010 2 18122912194182439646 449060 62 18411704283453113937 5084963 1 18202563973077858784 528886 8 18411132567481848202 53812653 166 18342171215436308504 63268167 104 18341334405293262232 69090 78 18273209837140910423 7364860 26 18270120102224818998 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 5.82 1.83 0.6 4.14 0.2 0 -1.48 0 -0.55 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 547.189 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 -0.15 11 -0.15 12 0.81 13 0.28 14 0.27 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 3 0.03 5 -0.15 6 -0.09 7 -0.3 8 -0.15 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 5 1 2 acceptor 1 3 cation 1 3 donor 5 3 4 5 6 7 rings 6 4 5 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 2