26035 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 16 8 7 7 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 10 11 22 6 7 8 5 13 14 6 9 24 25 26 10 12 11 15 27 28 29 17 18 16 30 31 32 33 34 35 36 20 37 19 22 19 38 21 39 40 21 41 42 23 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 4 6 9 24 3 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 0.1209 -5.604 0.4471 1.9456 1.7128 0.681 -0.8874 1.5628 1.2973 -1.1651 1.5276 -1.9947 3.0105 2.2898 2.7397 -3.3104 -2.4909 2.634 -3.5585 3.8347 3.783 -4.4202 -4.1556 2.6643 -0.2064 0.9356 0.4512 2.115 0.9881 -1.8418 3.9371 2.7027 3.2437 2.6493 1.4153 3.0799 2.8283 -2.7055 2.6117 -4.5701 4.7209 4.6306 -3.5676 -3.6574 -5.1119 2.8741 -0.4306 0.0565 -3.3388 -1.9414 -1.3808 0.4756 0.9222 -1.7824 1.7424 2.2332 -0.3324 -3.8851 -3.5305 0.5302 0.0856 2.156 3.0904 1.3298 1.3877 2.6681 -0.7801 -2.1497 -1.4104 -1.9976 -1.5139 -2.4327 -1.9927 -0.7537 -1.2735 -3.303 -3.9589 -4.9156 -4.5538 -3.4494 -2.8523 -0.4378 3.1295 4.0993 1.6819 1.0538 3.3384 -2.7675 -2.0404 -2.6554 1.0584 -0.2925 -0.214 0.2893 0.5823 -0.4048 0.0183 -0.3424 2.0429 0.5691 0.1725 -0.3209 1.1395 -1.1248 -1.0173 -0.1031 0.7907 0.0355 0.4562 -1.1548 -0.625 -0.4698 -1.0854 0.491 -0.2411 -1.4605 2.2938 2.7396 2.257 -0.834 1.0754 2.1869 0.845 -1.2928 -1.7776 -1.4651 -1.5012 1.2269 0.4426 0.6384 -1.6865 -0.7294 -0.4016 -2.0522 -1.2539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000065B300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 89.535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16830898186632815872 10090160 65 18263923422352439445 1100329 8 17978233760064410233 11069576 57 18269253773278138807 11578080 2 17677326083199928397 12293681 4 16755484939020526422 12553582 1 17761219816715805606 12730499 353 18263088859004731531 12788726 201 17775292630224206641 13004483 165 17107054310092573274 13009979 54 17843971329617428354 13083527 12 18115285805485999256 13140716 1 18053373594311170953 13149001 5 17175711196228282788 133893 2 17967821496433696760 13540713 5 18271248210330336361 14787075 74 18055075629621163981 14844126 61 16891166284543025890 14955137 171 18338785759353198770 17134984 74 17765404911213845583 17492 89 18338797815247601683 1813 80 17899689068807854226 19591789 44 17836084846528976215 20028762 73 18272652376873099006 20567600 347 18263081170654426122 20600515 1 17623286074653155568 20905425 154 18271250404547012676 21421861 104 18410581647795256713 21452121 199 18267855099565244738 21524375 3 18263363749617242348 22112679 90 17545619859170137576 22393880 68 18413108372650178733 23366157 5 18260836955557871772 23559900 14 18270390573763965747 238 59 18335147534873134962 25147074 1 18201159850307864649 25222932 49 18054510472735392335 2871803 45 18341896354699145317 3383291 50 18338521941398673738 352729 6 18046644561605753832 3759504 43 17826514667213786476 404807 78 16957865361862231275 4280585 95 17768266617320147198 43471831 8 18410855503204786200 4409770 3 17614584939426807288 57307002 85 17098632472284532699 59755656 520 18046337806857903220 6138700 20 18410583856046581422 7364860 26 18410294670838747974 81228 2 17037533834993621544 90316 7 17255402622441252386 9981440 41 18263925612659127784 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.35 8.01 4.82 1.25 9.1 3.05 0.31 0.69 -2.34 -5.47 0.87 -0.61 0.55 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 972.831 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 8 7 5 4 6 2 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.2 10 0.1 11 0.1 12 -0.15 13 0.27 14 0.27 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.06 3 -0.57 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 0.27 6 0.37 7 0.1 8 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 4 cation 6 1 3 7 8 10 11 rings 6 7 10 12 16 17 19 rings 6 8 11 15 18 20 21 rings 23 1 0 1 0 0 0 0 1 2