123081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 -1 6 1 7 1 1 2 3 4 5 5 5 6 7 8 8 9 10 10 11 12 12 13 6 6 7 7 8 17 18 9 10 9 11 12 11 13 14 13 15 16 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.2208 3.3796 -3.5902 -3.4776 1.3907 2.6967 -2.9268 0.6437 1.2775 -1.5086 -0.7493 0.5182 -0.8747 -1.2227 0.9735 -1.4342 0.9018 2.3992 1.4873 -0.7021 1.093 -1.0993 -2.1965 0.3488 0.0281 -0.9966 0.246 0.1009 -1.0692 1.4161 1.3436 -2.0488 2.4032 2.2756 -3.0825 -2.1993 0.0018 0.0003 0.0003 0.0005 0.0001 0.0001 0.0005 -0.0007 -0.0015 0.0002 0 -0.0013 -0.0003 0.0006 -0.0015 -0.0002 -0.0001 -0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E0C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.2495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335703866150168412 10608611 8 18408881806892402221 11132069 177 18411693292378544080 11471102 20 18410568474909065517 11806522 49 18267861873251072223 12032990 46 18410863165310293686 12897270 3 18410293579626936972 13380535 76 18408321111622770522 14325111 11 18410855481634835169 16945 1 18410575063214694148 193761 8 17762055441310338276 20201158 50 18335701620135493227 20645476 183 17823716345923356350 20645477 70 18340482249865427575 21501502 16 18122908633422514192 23235685 24 18408879659250245224 23402539 116 18272079513866009468 23402655 69 18268976615323659557 23463225 33 18335699421180679514 23552423 10 18190746336208665323 23559900 14 18272374213748871700 2748010 2 18050006889369167484 3312278 4 18413110550351130057 528886 8 18411414046442289794 53812653 166 18342734130697785993 63268167 104 18341052930437851457 7364860 26 18198623237847922638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 229.11 5.31 1.77 0.56 1.25 0.3 0 -0.43 0 -0.45 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 486.534 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 128.2 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 18 1 -0.52 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 2 -0.52 3 -0.52 4 -0.52 5 -0.9 6 0.91 7 0.91 8 0.1 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1