568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 4 5 3 4 6 5 7 8 9 10 14 11 15 12 16 13 17 12 18 13 19 20 21 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 0.0001 0.7128 -0.7128 1.0961 -1.0961 1.7187 -1.7187 2.4208 -2.4208 3.0601 -3.0601 3.4022 -3.4023 1.4691 -1.4692 2.6788 -2.6788 3.8453 -3.8454 4.4511 -4.4512 -1.6238 0.5224 0.5225 -0.8151 -0.8151 1.5064 1.5065 -1.2488 -1.2489 1.1005 1.1005 -0.2535 -0.2536 2.5632 2.5634 -2.3012 -2.3013 1.8522 1.8522 -0.5395 -0.5395 0.0003 0.0001 0.0002 0.0001 0.0002 0.0003 0.0001 0 -0.0001 0 -0.0003 -0.0007 -0.0003 0.0005 0.0001 -0.0001 -0.0002 -0.0001 -0.0005 -0.0011 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000023800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.499 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410570686617042016 10967382 1 18410575076083732807 11132069 177 18411975866814186912 11471102 20 18411413999197688549 12032990 46 18410581686028033731 12491281 212 18339936925835127937 13380535 76 18410854364911865091 14144814 61 18410292501642880288 14325111 11 18410855468723566016 15219456 202 18411702084092105325 15442244 35 18194964037306644106 15536298 74 18343301466313657826 15775835 57 18410580586516418949 16945 1 18410573985151561575 17844478 74 18187374237547387297 18186145 218 18342462499764992580 193761 8 17257653318226783174 19973954 147 18410857659151605729 200 152 18131338722802065749 20201158 50 18412544292819294471 20510252 161 18272373078938483097 20871998 184 18129386054433720439 21267235 1 18410583880756464903 21501502 16 18410855464423129095 2334 1 18410574015226791205 23402539 116 18343290483528446365 23402655 69 18269824351457149413 23463225 33 18335700516376201978 23552423 10 18333732450380840695 23559900 14 18271244920691167262 2748010 2 18410575088963347117 5104073 3 18410575088958053721 528886 8 18411131428999003648 53812653 166 18343015614549274384 57096353 35 18339079422702998269 63268167 104 18411422778100383104 6333449 129 18411416215685623797 69090 78 18343295972897726519 7364860 26 18270117903481125214 8809292 202 18260835916160280387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.66 5.56 1.71 0.61 0 0.05 0 0.43 0 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 596.375 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.7 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 19 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 4 0.14 5 0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 4 1 1 acceptor 5 1 2 3 4 5 rings 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings 13 0 0 0 0 0 0 0 1 1