21872641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 2 3 4 9 37 6 7 20 21 8 22 23 9 13 11 24 25 10 12 15 17 26 27 14 16 14 28 29 18 30 19 31 32 33 34 19 35 36 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.1961 -0.526 1.5992 -0.2208 1.7473 2.7065 0.3069 4.1646 -0.5171 -1.8665 5.0803 -2.3876 -0.2055 -1.5437 -2.7104 -3.7371 6.5235 -4.0486 -4.561 1.9158 2.0331 2.6519 2.4072 4.491 4.2413 5.0261 4.7445 0.4232 -1.9228 -2.4536 -4.1593 6.6158 7.1608 6.9016 -4.6993 -5.6047 -0.2435 1.8485 2.6567 1.7113 2.439 -0.6663 -0.7039 -0.8466 -0.4478 0.2367 0.0385 -0.4678 -1.2772 -2.1404 -2.3558 1.117 -1.4755 -0.176 0.9016 -0.3921 0.1844 -1.5069 -1.7126 -0.0497 -1.2068 0.5265 -1.4471 0.2787 -2.9963 -3.3756 2.1597 -2.4779 0.8125 -0.1966 -0.9219 1.7454 -0.5585 3.5948 -0.3631 0.8552 -0.0221 -1.6197 -0.9766 0.2254 -0.6193 -0.1684 -0.3131 0.0215 1.0561 0.0456 -0.5957 -0.2657 0.3328 0.3802 0.6769 0.6631 0.6868 -1.6462 -1.6287 0.6604 1.0493 -0.8895 -0.6656 1.5455 1.7853 -0.8279 -0.2525 0.224 0.4035 0.2156 1.5665 -0.0295 0.8749 0.9375 0.965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014DC00100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.0798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18341062856397520119 11132069 177 18341056228672158262 12011746 2 18343013367933030333 12236239 1 17894353280917950982 12251169 10 18412545426785671102 12403814 3 18040151799193283228 13140716 1 18339644567442859538 13214271 11 18273492364395132199 15163728 17 13829310298318954899 15196674 1 18339927120371880872 15375462 189 18040711463760610106 16945 1 18198077901813344911 17804303 29 18342181097734024225 17980427 23 17917427687356386285 1813 80 17313391089361241926 19784866 170 18342740698172481182 200 152 15285355107421121994 20510252 161 18200878344569719456 20600515 1 18411147947522397636 21029758 27 18260274074350203623 21267235 1 18337964466378522242 21501502 16 18124884705442728119 21637258 2 15936410078205406587 2297311 6 18341059545267898446 2334 1 18196668491199760821 23366157 5 17826799436340924588 23402539 116 18343576347993771759 23557571 272 18271260339222794782 23559900 14 18128559084487926966 23622692 118 18057315309301046671 2748010 2 17906754509374671183 335352 9 18410856581842711143 34934 24 18339640019621190623 4409770 3 17896302628665439933 5104073 3 18267597977591043227 59755656 215 18200882764967384198 69474 34 18343297098126501592 81228 2 18048904929594176117 90316 7 18187925032574737860 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.25 9.81 2.44 1 14.04 0.78 -0.12 -1.83 4.55 -1.3 -0.39 0.28 0.23 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 787.705 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 18 1 20 23 28 29 9 30 6 27 11 3 25 32 33 16 10 15 24 26 13 22 5 19 17 12 31 8 14 7 21 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 5 0.14 7 -0.14 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 4 5 6 8 11 hydrophobe 6 10 12 15 16 18 19 rings 6 7 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 1