736099 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 33 11 4 5 8 17 6 18 19 7 20 21 9 23 24 9 25 26 10 11 22 27 28 12 13 14 29 15 30 16 31 16 32 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 3 10 11 22 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 0.1273 -0.1417 1.2068 1.29 2.5066 2.5114 3.7262 0.0084 3.8006 -1.3137 -0.0138 -1.4786 -2.3082 -2.6903 -3.5199 -3.7111 1.131 1.3489 0.4073 2.4889 2.6287 0.1463 2.5741 2.3963 3.6832 4.6386 4.6463 3.9897 -0.729 -2.1691 -2.8424 -4.3151 0.1136 -4.6553 -3.0903 -2.3873 0.0579 1.4379 -0.73 2.2209 0.0567 -0.7264 1.4311 -0.0059 -2.1267 0.7503 -0.13 1.4106 0.5304 1.3008 0.1968 1.319 2.0526 -1.68 -0.9741 -0.8372 3.1712 2.4664 0.1752 -0.5077 1.9925 1.3116 0.8392 -0.7295 2.0045 0.4441 -3.9904 1.8134 0.7592 -1.3784 -0.1221 0.5444 0.0889 0.0685 -0.386 0.4091 0.2718 0.188 -0.1891 -0.9545 1.1367 -1.1573 0.9339 -0.2131 -1.208 1.6344 0.3467 -0.4566 1.152 1.4953 0.6107 -0.9944 -1.4758 -0.1624 -0.1409 1.3458 -1.7312 2.0312 -2.0539 1.6687 0.3697 -0.3719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B3B6300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.6268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337668616119644894 10608611 8 18115585929295455757 10922049 32 18411142441332229631 11543360 7 15195278772398272312 12119455 92 18335414664638094569 12532896 13 18337385045494409678 12592029 89 18336546023437925315 12730499 353 18263082124722988013 13380535 21 18266751370812359676 13464514 151 17903354805867026117 13583140 156 16878765214841807056 15219456 202 18115029576448276043 15309172 13 18410013242938035025 15490181 7 18335692866818226594 15775835 57 18410855473023710756 16945 1 18264762169172054651 1813 80 16839394739771760790 18175812 5 18113341903308999805 18186145 218 18272938210766860868 18219364 16 18410019831439037833 19049666 15 17754455651663022333 20645477 56 18337389465290304248 21069387 34 16200163084024643268 21501502 16 18123185968641543164 21524375 3 18412544340158893243 21639500 275 18341321202463612869 21731228 192 18409452521982846179 22079108 93 17988930028312100065 23402539 116 17846777395351155928 23419403 2 17124011270405800415 23557571 272 17096096779727747941 23558518 356 18192988446855965494 23559900 14 17096370535936266034 238 59 18048563011764632501 25 1 18342741784424348820 2748010 2 18408892857652973888 3060560 45 18342168912974999006 633830 44 18059305270290407973 69090 78 18339640152174138234 7364860 26 18120370960791471891 74978 22 18129097995303689328 77492 1 17203324455954981953 81228 2 17761761167383852803 81539 233 18262236608174739839 8272917 22 18056486054316274765 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 6.22 2.54 1.06 0.66 1.7 0.11 -3.93 -0.3 0.69 0.16 -0.64 0.09 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 663.651 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 5 6 10 9 4 8 2 3 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 29 0.15 30 0.15 31 0.15 32 0.15 33 0.5 34 0.15 8 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 11 anion 6 10 12 13 14 15 16 rings 6 3 4 5 6 7 9 rings 16 1 1 0 0 0 0 0 1 1