64961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 13 5 6 14 10 13 4 5 7 6 9 8 10 11 15 12 16 13 17 18 12 19 20 21 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 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 0.0175 3.4207 -0.7139 0.7169 -1.1205 1.1413 -1.7027 -2.4672 1.6895 2.4864 -3.0535 -3.4278 3.0134 0.025 -1.4267 -2.7596 1.4306 2.8397 -3.8177 -4.4826 3.8168 -1.6273 -0.2049 0.4801 0.4908 -0.8549 -0.8375 1.4862 -1.2359 1.5029 -1.1835 1.1206 -0.2209 1.0843 -2.6379 2.5369 -2.2807 2.5554 -2.2063 1.8932 -0.4838 1.8149 0.0001 -0.0004 0.0001 0.0003 0.0002 0 -0.0004 0.0003 0.0005 -0.0005 -0.0005 0.0001 0.0003 0.0001 -0.0007 0.0005 0.0008 -0.0008 -0.0009 0.0002 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852165925643233 10967382 1 18410575076115407303 11132069 177 18411975866777244176 11471102 20 18410851040875904693 12032990 46 18410863156725607855 12491281 212 18339936930172299745 13380535 76 18410854364932970595 14144814 61 18410292501616500040 14325111 11 18410573989462457057 15219456 202 18412265034061350901 15442244 35 18194964037280276842 15536298 74 18343301466287323044 15775835 57 18410862061530052865 16945 1 18339361838340901611 17844478 74 18187374237584304081 18186145 218 18342462504033579620 193761 8 13655054876590374251 19973954 147 18410577288023694661 200 152 18131338722844257277 20201158 50 18412544288577074687 20871998 184 18201443648508565143 21267235 1 18410583885067256451 21501502 16 18410855468728652399 2334 1 18410574019527033253 23402539 116 18271232889495793181 23402655 69 18269823247676941117 23463225 33 18335700512049592666 23552423 10 18333732450386121943 23559900 14 18271246024518841886 2748010 2 18410575093274145165 369184 2 18413107277364380825 5104073 3 18410855460128169289 528886 8 18410849958290880032 53812653 166 18342734139546176976 57096353 35 18338797947752661381 63268167 104 18411421674267427264 6333449 129 18411416220012239597 69090 78 18343297076730701847 7364860 26 18270117899133410398 8809292 202 18260835916191928907 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.57 5.44 1.71 0.6 0.05 0.04 0 0.48 0 0 0 -0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 586.551 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.5 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 0.03 10 0.16 11 -0.15 12 -0.15 13 0.16 14 0.27 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 5 -0.15 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 6 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 2 4 6 9 10 13 rings 6 3 5 7 8 11 12 rings 13 0 0 0 0 0 0 0 1 2