5848286 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 16 19 19 20 20 21 21 22 17 18 9 9 10 10 11 18 25 17 18 26 12 16 12 14 17 15 16 19 15 23 24 20 21 27 22 28 22 29 30 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 14 11 23 15 24 13 2 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 -4.6927 -3.2576 -0.9601 -3.0612 3.7334 1.6248 -1.7528 -3.9933 -2.1253 2.8342 -1.4407 -2.4136 2.2577 -0.0585 0.8237 3.1994 -3.8039 -3.0161 2.6343 4.5473 3.9822 4.9388 0.2408 0.4945 -1.0068 -4.9302 1.9024 5.3242 4.2871 5.9881 -1.1083 3.2546 -2.4229 -2.867 2.731 2.1703 1.5403 1.0827 -2.0911 1.8666 0.1939 -0.6971 -0.5197 -0.1008 -0.2141 0.4906 -0.2922 2.0468 -1.8554 0.1588 -2.1871 -1.1799 -0.1724 -0.1185 2.2051 1.4188 -2.6523 0.9122 -3.2295 -1.4389 -0.4243 0.0197 0.386 -0.1032 0.0303 -0.2118 0.3144 -0.2074 0.1308 -0.0882 0.3485 0.1036 -0.2089 0.6543 -0.3573 -0.0824 -0.2009 0.0412 -0.2008 0.0552 -0.0633 0.0648 1.6947 -1.3912 0.5021 -0.4112 -0.3021 0.1575 -0.0565 0.1717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00593CDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.1188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411138060613306784 10616163 171 18341334478197339206 11370993 70 18411697669029697134 11405975 8 18409450280205070730 12107183 9 17832139429462337138 12173636 292 18410008832328206775 12403260 363 18411412895454474863 12633257 1 18269564853052768344 13167823 11 18410009910091048378 13583140 156 17774429594715250280 14866123 147 16901877714115330138 15042514 8 18336835281686887707 15196674 1 18411138004931810116 15256400 18 18410855421674065628 15420108 30 14891595439022969352 15442244 35 18410012096434747088 17492 89 18337955692040359666 200 152 18131911563500887850 20645477 70 18341897411329418646 21065198 57 18410856542824073174 21267235 1 18410865355817630066 221490 88 18337679719121963890 22393880 68 18341062903774101052 23227448 37 18412544284519569007 23402539 116 18341324479407491893 23557571 272 18131074809572315564 23558518 356 18260556661654924131 23559900 14 18342452626083539594 335352 9 18266179418317336004 350125 39 18338521842012902737 351380 180 18411697673255767927 3545911 37 18411983576607420304 4214541 1 18410855425768423438 474 4 17531814678924184588 5104073 3 18411139147023625808 559249 180 18265329500256453170 58051976 100 18410294709335464646 67856867 119 18337948008686186928 69090 78 18409729530283428027 77779 3 18411138009078785574 9709674 26 18341619191521544230 9981440 41 17612878510197440128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.61 9.97 3.19 0.64 1.89 0.77 0.02 -0.34 -0.62 -0.96 -0.01 0 -0.04 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.91 11 0.11 12 0.22 13 0.03 14 -0.15 15 -0.18 16 0.13 17 0.62 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.54 8 -0.49 9 0.84 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 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 6 13 16 19 20 21 22 rings 6 7 8 11 12 17 18 rings 22 0 0 0 1 1 0 0 1 6