31886874 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 39 40 41 42 43 44 45 46 47 48 16 8 8 8 8 8 7 7 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 22 22 22 23 23 23 24 24 24 12 17 9 13 18 22 18 19 21 48 17 19 35 19 20 38 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 21 36 37 23 39 24 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 6 23 20 39 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -0.4346 -4.4339 0.2143 -1.8358 2.3613 5.7659 1.3454 3.6653 -4.6839 -3.6917 -2.3044 -2.0833 -3.1506 -4.6262 -6.1115 -1.0869 0.0087 -0.9727 2.4473 4.9387 5.5459 0.4462 6.8771 1.7993 -3.9731 -3.7316 -3.1424 -3.0301 -5.2696 -3.6172 -4.9501 -6.8351 -6.3913 -6.2149 1.5834 4.8036 5.5856 3.6578 4.8528 -0.3385 0.4258 7.6033 6.7569 7.3109 2.5906 1.839 2.0107 6.1401 1.8857 1.9098 -2.4916 -2.7914 2.0951 -0.2217 -0.0328 0.1976 0.6393 -0.4238 0.1253 1.4847 2.5085 0.7641 0.2422 -0.6015 0.2343 -2.0356 0.8715 0.8767 1.0638 -3.904 1.7987 -4.1949 -0.7085 -1.3283 2.9314 3.3296 1.5814 0.9885 -0.1622 0.9885 -0.7324 0.1999 -1.0185 1.8428 0.2497 -0.817 1.6093 -4.4131 -4.2523 1.2342 2.7928 1.912 -3.673 -3.8349 -5.2678 -0.0846 -0.2444 -0.2163 0.1105 -0.8927 -0.4614 1.2253 -0.4905 -0.6692 0.4244 -0.1138 -0.1813 -0.1348 0.0378 1.9553 0.0241 -0.3195 -0.3664 -0.4078 -0.5333 -0.738 0.6482 0.0799 0.5704 0.6933 -1.1364 0.5038 1.0476 -0.676 2.3005 2.3155 2.4419 0.3721 0.4374 -1.0664 -0.5635 -1.2361 -1.3615 -0.7083 1.2985 0.65 -0.9585 -0.0249 0.1295 1.5698 0.1449 1.7266 0.6842 2.1123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E68E1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336264635046758800 10411042 1 17691684914996469367 10493431 412 18410292523413226222 10906281 52 17987255463513711780 1100329 8 18267304407454117909 11445158 3 17604721112976038485 12166972 35 12319735886573909266 12236239 1 17821727243173170404 12422481 6 18042109969763537506 12592029 89 18336273353065010955 12633257 1 18339360868127108172 12788726 201 17758129468057130702 12838862 33 18339909477459060605 13140716 1 18194698175079555265 13533116 47 17632021845439888406 13540713 4 17898857842771054653 14022349 108 18266467503417766763 14466204 15 18409446951585018648 14790565 3 18410015429282318248 14866123 147 18338515368970069698 15042514 8 18265057019009539663 15927050 60 18411982468564932886 16120349 306 18335690664101410554 18222031 100 8069740750342693196 19591789 44 18338805640593060391 20028762 73 18270965764459064511 20554085 129 18129925824115881408 20645477 56 18413108376971448012 212916 134 18341882001113114376 22224240 67 18342464751050490441 23366157 5 17825120207186200559 23402539 116 18343015627260181149 23558518 356 17979070818698043366 23559900 14 17761206622998187491 25147074 1 18044098080107798244 2916195 48 17989204845668164488 3178227 256 18338530728532295169 3411729 13 18335702672281369451 4073 2 18266459983800144712 474229 33 18410016550526927181 5104073 3 18192161391327265913 5265222 85 18264501740347608020 5385378 56 18339370651708764891 58807428 26 18409171012963187466 7226269 152 18060422421554772752 9981440 41 18335145280247582283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 13.33 3.87 1 12.95 5.72 -0.36 -9.4 -4.02 1.31 -0.26 -0.1 -0.05 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 11 20 21 13 3 19 26 23 17 22 7 5 27 14 24 25 8 28 15 4 9 12 16 10 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 22 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 24 1 1 0 0 0 0 0 1 7