54703377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 14 14 14 10 13 22 12 13 6 12 18 8 9 10 11 13 10 15 11 16 17 14 19 20 21 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 22 2.0482 3.4289 -3.4382 3.8876 -2.4398 -1.0715 1.6635 -0.1493 -0.6262 1.2182 0.7412 -3.5044 3.0815 -4.8397 -0.511 -1.2784 1.0713 -2.6848 -4.9162 -4.9442 -5.6459 4.3805 2.1158 -1.3608 -1.4831 -0.1412 0.6443 0.3715 -0.1763 1.4143 -0.9453 1.1405 -1.2191 -0.2633 -0.5321 0.4348 2.4385 -1.8041 -2.2506 1.6284 1.0023 1.1133 -0.3033 -1.5974 -0.1648 -0.9449 0.1378 0.9176 -0.0502 -0.0214 0.0364 -0.1105 0.0965 -0.0816 0.1251 0.0263 0.0737 -0.04 -0.2022 0.171 0.2221 -0.1383 -0.9717 0.8113 -0.0077 -0.9157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B51100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.5387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17989488502355859934 11132069 177 18411979161275694443 11401426 45 18410285909100163435 11471102 20 18410008840712516741 11543360 7 15285653121752595099 12032990 46 18411423886228396942 12932764 1 17313372440422870283 13675066 3 18131348613863776403 13690532 89 18409165476576087730 13922767 16 18411976975021296297 14115302 16 17095530586726046978 14251717 144 18411698798595234695 14252887 29 18273219672769070338 14325111 11 18337110180662128717 14344429 50 18259984886018443596 14911166 2 18334864896018458598 15536298 74 18341895229063915416 16945 1 18335706000912308464 18175812 5 18187365458697466391 18186145 218 17967809474962588679 18522853 276 18341891883458504345 200 152 18059848472669491349 20201158 50 18408041788793745379 20645477 70 18411135861838016791 20871998 22 18341052904699624590 21501502 16 18193835079103609286 21501925 9 18411694404769811912 221490 88 18263654024792200851 22959321 4 18337392759450624803 23402539 116 18342727516379539342 23402655 69 18411136935495431757 23463225 33 18408602573693044925 23559900 14 18411420601253694166 2748010 2 18191030207872007762 5104073 3 18337112371290571001 7364860 26 18270401723599708704 8809292 202 18186525431861630291 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 259.66 7.45 1.6 0.69 4.98 0.36 0.01 -1.22 -0.18 -0.53 0.12 -0.35 -0.07 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 546.86 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.83 10 -0.17 11 -0.15 12 0.57 13 0.63 14 0.06 15 0.15 16 0.15 17 0.15 18 0.37 2 -0.65 22 0.5 3 -0.57 4 -0.57 5 -0.55 6 0.12 7 0.09 8 -0.15 9 -0.15 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 4 13 anion 6 6 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 7