21275802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 15 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 6 8 8 8 9 9 10 11 11 12 12 13 13 10 14 4 5 6 7 9 20 21 9 10 11 15 16 12 13 17 14 18 14 19 1 1 1 1 1 2 1 1 1 1 2 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 -0.5165 -4.9491 3.271 1.6583 3.5885 3.5574 4.0045 -0.5612 0.8934 -1.2766 -1.2026 -2.6334 -2.5592 -3.2745 1.1674 1.1377 -0.6581 -3.1932 -3.0457 4.5233 4.4853 2.5855 -0.3802 -0.1961 -0.2127 -1.338 1.1802 -0.3377 -0.1241 -0.0834 1.0358 -1.3628 0.957 -1.4416 -0.2818 0.8292 -0.9139 -2.2757 1.8606 -2.4136 -1.5602 1.4736 0.1449 -0.5835 -0.3018 -0.4193 0.7986 0.4973 -1.6034 0.4304 0.7715 0.1327 0.4136 -0.1817 0.0992 -0.1985 1.3089 1.4446 0.6405 -0.4136 0.0897 0.9957 0.6197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0144A49A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.6888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.407 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18410019857103235981 12032990 46 18411420643981684787 12932764 1 18337119994688631202 14911166 2 18336538392003538127 14993402 34 18408318896031075215 18186145 218 18412547591580953248 187816 3 18333450941455932779 20279233 1 18202284719032094442 20645476 183 17603305985808883907 20645477 70 17632865200617371166 20871999 31 18408882915373643069 21029758 11 18342168995181186201 21524375 3 17467355525787929712 22213442 358 18268991071365471049 228727 97 18113901532978388505 23402539 116 18341040827098685477 23557571 272 18272650138957968480 23559900 14 18410289233763507768 2748010 2 17974278031060672651 5374978 207 18410283718687935384 537710 114 18260268555449239845 7364860 26 18055067933113713585 8030462 33 18114473288173857674 81228 2 18339656528884918921 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.23 8.08 1.8 0.92 1.89 1.05 -0.18 -2.01 -2.14 -0.29 0.24 0.66 -0.11 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 528 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 14 9 18 8 3 11 10 16 7 4 17 13 2 12 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.5 21 0.5 3 1.51 4 -0.55 5 -0.77 6 -0.77 7 -0.7 8 -0.14 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 3 5 6 7 anion 6 8 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 1