128913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 8 9 10 10 11 12 13 13 14 6 12 7 14 11 6 8 10 7 8 11 9 9 15 16 12 17 13 18 14 19 20 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 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 19 20 -3.0229 1.7158 2.3742 -1.5965 0.8 -1.7098 0.6442 -0.3117 -0.6253 -2.9274 2.1636 -3.7516 3.2722 2.9751 -0.1973 -0.7634 -3.2457 -4.824 4.2929 3.7262 -1.0123 -1.8001 2.2254 0.7395 0.4554 -0.6468 -0.9354 1.3133 -1.5227 1.2351 1.0203 0.1341 0.0477 -1.2536 2.3929 -2.5978 2.268 0.0048 0.4081 -2.0315 0.0003 -0.0001 0.0005 -0.0002 -0.0004 0 -0.0002 -0.0004 0 0.0002 -0.0002 0.0001 0.0002 0.0003 -0.0005 0.0003 0.0003 0.0001 0.0005 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F79100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.0931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408881832667461237 10967382 1 18410575106148471396 11132069 177 18412818084099343818 11471102 20 18410569561350960703 12032990 46 18409737248408224195 13221675 6 18410575063267565126 13380535 76 18410008870693099578 13897977 150 18410571824925527477 14144814 61 18411419479539008969 14325111 11 18410856576957036161 14790565 3 15389805040089546790 15196674 1 18410573967992693958 15219456 202 18408602561029806017 15442244 35 18196092136057309770 15536298 74 18343582945395477192 15775835 57 18411143549396849332 16945 1 18338517443401648710 17844478 74 18040442066305652053 17990270 104 18339925913739460174 18186145 218 18342462508407655189 193761 8 17762337319971620839 19591789 44 15667341226451414915 200 152 18131057239340876565 20201158 50 18410573955092182226 20645477 70 18412540990538193807 21267235 1 18411146826531028439 21501502 16 18339641238832642567 2334 1 18266458882990778439 23402655 69 18341604881164832533 23463225 33 18409448068101695108 23552423 10 18335421278766261655 23559900 14 18342174411403906734 2748010 2 18337955696039044399 335352 9 18122343475919070165 5104073 3 18410573976577341803 528886 8 18411413999166091994 53812653 166 18343297093694299824 57096353 35 18268709579229997309 63268167 104 18411422778095036897 69090 78 18343014502258233143 7364860 26 18343301483462040928 8809292 202 18260274044206740107 9709674 26 18411141358964002559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 270.51 5.66 1.87 0.6 1.33 0.19 0 0.2 0 -0.77 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 616.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 141.4 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 19 1 -0.28 10 -0.15 11 0.47 12 -0.01 13 -0.14 14 -0.07 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.16 20 0.15 3 -0.57 5 0.09 6 0.14 7 0.08 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 4 6 10 12 rings 6 2 5 7 11 13 14 rings 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 1