5723 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 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 16 18 18 18 19 19 19 10 18 12 19 17 7 11 17 25 9 11 13 10 20 12 15 14 14 21 22 16 23 17 24 26 27 28 29 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 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 23 24 25 26 27 28 29 5.411 4.471 2.0892 3.5188 -6.0772 -2.7816 -4.1329 -0.6285 0.0473 1.4406 -2.1135 2.1582 0.089 1.4823 -2.7284 -4.0591 -4.8494 2.4547 4.2086 -0.4966 -0.3984 2.0002 -2.1422 -4.5879 -4.6131 1.5639 3.1346 2.9686 3.698 -0.6223 -2.0404 2.3725 -0.0108 -0.2176 0.8799 0.8207 -0.0672 1.152 1.1755 -0.0923 -0.0206 -1.2633 -1.24 -1.239 -1.2679 -0.1862 2.9589 -1.0919 2.0934 -2.2336 -2.1933 -2.0059 -2.0648 1.599 3.1669 2.301 3.9026 -1.5269 -0.7213 0.6332 0.2819 0.3157 -0.1282 0.5962 0.5193 0.1273 0.1738 0.237 0.059 0.2533 0.1436 0.2064 -0.6467 -0.7029 -0.0826 -0.9659 -0.2992 0.1551 0.1507 0.2529 -1.1339 -1.2122 0.9596 -1.5671 -1.5165 -0.7636 -1.1657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000165B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.9627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18202559596775547263 10366900 7 17385443207004267097 11471102 20 18408321103185446352 12236239 1 18131069346843166715 12403259 415 17749100111123592901 12616971 3 18202002162103167111 12916754 54 18409445929856756751 13288520 33 18273216374160256087 13690532 89 18412543189118194546 13862211 1 18410571743585217906 14115302 16 17917992806115213523 14911166 2 18334297569662225970 15196674 1 18341047536233311927 15342168 16 17752205243482246469 15375358 24 11527946781044190735 15442244 35 18413108355179931489 15536298 74 18271803570538254512 17492 89 18196087970098139191 1813 80 18337117752699950150 18186145 218 18041549338897075415 18222031 100 18341896260430975514 19422 9 18271525402897163439 200 152 18130784568962862859 20279233 1 14405188391348787325 20612939 158 18335424603118792045 20645477 70 18337106860346473343 21267235 1 18341900701511678979 21503847 285 18187643626285913665 21709351 56 18410285900811065565 221490 88 18264494055780924027 22182313 1 18042942381485968124 2255824 54 18334855052101037674 23402539 116 18341326687590660478 23557571 272 14907913651519795049 23558518 356 17536311793140707138 23559900 14 18341607165559783314 29717793 49 18060415829211996373 312423 11 18341624762410072993 335352 9 18413388722661358215 350125 39 18410576150401050461 4214541 1 18342738494996332321 465052 167 18411985758082087303 474 4 18043248135901973661 5104073 3 18272089456937067251 542803 24 14706924025969919535 58051976 100 18410854391135375791 633830 44 18041551555200439971 67856867 119 18199742716520195048 7364860 26 18270398425233533120 7495541 125 17822018639402638954 77779 3 18339359773004899215 9709674 26 18265333000638786787 9971528 1 18341607127443245120 9981440 41 17475784828798199880 9999458 23 18113898290394202366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.89 10.84 2.17 0.78 5.42 1.27 0.09 -3.02 1.12 -2.59 0.31 -0.08 0.08 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 34 22 20 7 29 32 38 3 16 36 6 25 11 33 26 2 30 27 37 13 12 15 14 19 17 28 23 31 24 5 8 9 18 10 21 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 0.08 11 0.35 12 0.08 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 0.62 18 0.28 19 0.96 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 3 -0.36 4 -0.36 5 -0.57 6 -0.51 7 -0.37 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 6 7 11 15 16 17 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 2