786593 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 38 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 13 15 16 17 17 17 18 18 19 19 19 20 20 21 8 10 14 17 14 16 21 15 10 15 30 8 9 12 11 10 14 13 22 23 24 25 26 27 28 29 16 18 19 31 32 20 33 34 35 36 21 37 38 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 38 1.4517 0.0386 1.8858 -3.2986 -1.2594 -0.669 2.9598 3.013 1.6196 0.6997 4.1997 4.1594 4.6896 1.2314 -1.5685 -3.0154 -0.454 -4.0761 -1.7689 -5.182 -4.6564 5.0196 3.9818 4.0409 4.3263 5.0671 3.9177 5.5724 4.9611 -1.0886 -0.6028 0.2755 -4.0988 -2.172 -1.6392 -2.5031 -6.231 -5.0907 1.9249 -2.2575 -2.9152 -0.1707 2.6533 0.3749 -0.1509 1.2235 -0.6346 0.3885 2.1074 -1.023 2.3828 -2.0212 1.4683 1.1282 -3.6016 1.9352 -3.6468 1.0519 -0.2174 1.6681 3.0668 -1.9 -1.3675 -0.5129 2.8819 3.0296 1.4534 -0.5509 -3.9311 -4.2564 3.0142 -4.6631 -3.2946 -2.9856 1.3082 -1.2062 -0.0943 0.3255 -0.8804 -0.1151 -0.0267 -0.1596 -0.2245 -0.149 -0.2379 -0.1719 -0.1131 -0.2856 1.3108 -0.3119 -0.09 -0.0672 0.3223 -0.0057 1.071 -0.0147 -0.0819 -0.6937 -0.5999 0.3595 -1.3114 0.0498 1.906 1.2872 1.8222 -0.2047 -0.7117 0.8114 0.0408 1.0929 2.0996 0.5992 0.0233 -0.1124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C00A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.8689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17976513307771232674 10090160 65 18408597076383313341 10411042 1 17691125933439679694 10688039 33 17536883535161526931 108634 29 18338808912836472399 10967382 1 18410295795829996805 1100329 8 18336541630172093730 11370993 70 18408884031874943323 11578080 2 16771813601642282290 12553582 1 17112977362173150943 12596602 18 17703805704243001193 13052359 8 18190737733547414131 13140716 1 18410004469005684082 13402501 40 18264214767638964363 138480 1 17616532861540812339 14787075 74 18130499842363911425 15196674 1 18411700989197432197 19591789 44 18265052444742645606 20028762 73 18271797991249818975 20645477 70 18198338456099400157 21197605 99 18340494477769616463 21267235 1 18340778031061443053 21421861 104 17756430357319082185 21673915 165 18411980299716211215 221490 88 18266469715046264943 22182313 1 18127150768985377774 23558518 356 17611463425573030272 23559900 14 18051405172049723645 25147074 1 17461717591924391100 2748010 2 18269289013785007910 2871803 45 18265896856882587517 33824 294 18409167679878395309 350125 39 18338235964731734388 4340502 62 18412544335874585953 474229 33 18338794623463992837 5104073 3 18411139100122305577 5486654 2 18410578430580363421 58051976 378 18340485547793253061 59755656 215 18412549804132767164 633830 44 18272366430239503109 7097593 13 17474958627603824929 7364860 26 18269274551875670276 9709674 26 18337961073844754487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 9.37 4.19 0.8 3.73 4.13 0.15 -6.42 0.76 0.02 0.79 -0.42 0.12 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.019 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 42 28 26 33 14 45 35 20 47 6 10 25 13 41 32 30 36 16 39 23 27 17 15 44 24 40 38 3 46 12 34 43 5 8 11 49 29 22 48 21 2 31 9 4 37 19 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.1 11 0.18 12 0.18 14 0.81 15 0.71 16 0.05 17 0.28 18 -0.15 2 -0.43 20 -0.15 21 -0.01 3 -0.57 30 0.37 33 0.15 37 0.15 38 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.18 8 -0.14 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 4 16 18 20 21 rings 21 0 0 0 0 0 0 0 1 4