652558 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 49 50 51 52 8 8 8 7 7 7 7 7 6 6 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 19 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 17 18 20 23 20 13 14 20 6 16 40 17 18 41 42 21 10 11 12 15 13 30 31 14 32 33 16 17 34 35 36 37 18 21 19 22 38 39 43 44 45 24 46 47 25 26 27 48 28 49 29 50 29 51 52 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 4.863 -2.8122 -2.0775 -0.5566 2.7992 4.0044 5.77 3.2899 2.215 1.0664 1.7802 2.5883 -0.3247 0.6145 3.4728 1.9177 3.8491 4.6596 0.5797 -1.8385 3.3716 0.6181 -4.1583 -5.0883 -5.6163 -5.4143 -6.4812 -6.2791 -6.8126 1.1836 1.1003 2.6243 1.4771 -1.0589 -0.572 0.3589 0.8724 0.0915 -0.0472 2.6507 5.7632 6.6058 0.9581 -0.3872 1.2785 -4.4049 -4.2567 -5.363 -5.0028 -6.8961 -6.5368 -7.4858 -0.7466 0.8403 2.1145 1.2233 -3.2611 -2.8517 1.3443 3.7949 0.3813 0.6408 0.7885 -1.0773 0.4226 1.7757 1.2051 -2.2387 -1.5316 0.6402 -2.6067 1.4502 2.6377 -3.6552 1.016 0.2883 0.948 -1.0391 0.2718 -1.7154 -1.0599 0.0092 1.6757 1.2197 -0.0883 0.7467 -0.6157 2.032 2.7115 -1.7405 -2.9649 -4.2569 2.3552 0.8332 -4.6298 -3.7946 -3.3426 2.0849 0.6252 1.9845 -1.5599 0.7818 -2.7526 -1.5866 -0.8436 0.5148 2.2684 0.7509 0.0352 -0.4087 -1.2135 -0.4551 -0.0255 -1.0488 1.4173 -0.0443 -0.4543 1.4299 -0.4598 0.2681 -0.4451 -0.8278 0.7538 1.2619 -0.4573 1.8739 0.9713 0.0455 -1.0587 0.3004 -1.9191 -0.56 -1.6697 -1.9394 -1.4139 1.9713 2.0026 -1.2037 -0.2636 2.4636 0.9239 1.2033 -0.0698 0.1406 -1.248 -1.4676 1.5093 2.2856 2.6901 0.9932 1.9918 -1.2637 1.1606 -2.7836 -0.3663 -2.3397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F50E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12751246943509954435 10622 236 18127967512650917515 10693767 8 18129113230111929806 11069576 57 18266734680343334823 11796584 16 17916026755124256113 12788726 201 17704358749590445689 1361 2 18188209917776924981 13692114 37 18270108154206238570 14767858 380 18342464767650227756 14787075 74 18341902865594817874 14931854 50 18412552002428132950 15183329 4 18335693907223588437 15250474 111 18199749155208694307 15274700 147 15082171199674691637 15537594 2 18131069385730195519 16993438 75 17897736581287312123 17134984 74 18261664965872565315 17138139 8 18200867478582483363 18608769 82 18045505463945717971 19319366 153 18200023070626161430 20028762 73 18270116782532253478 21054139 6 18342461447566498832 23516275 137 17629233501000790719 235170 7 17749381556156669765 23522609 53 17629793247135300761 23559900 14 18409164446206215897 3004659 81 18340760460677217651 3882209 13 17103660173601769723 397830 11 12031492325189213725 4015057 19 18335994124683536489 4098825 35 18334294228979659605 4340502 62 18411976996928681912 439807 62 18341893005341819327 46194498 28 17096673039710901433 484989 97 18194695979855511882 5104073 3 17060337410254705409 6669772 16 17771332351621715736 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.29 15.18 3.68 1.61 24.38 1.87 0.37 0.66 -9.04 -4.41 1.03 1.28 -0.26 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 17 24 11 8 13 27 10 18 15 31 21 7 23 33 12 9 36 39 4 38 34 32 35 14 16 26 25 3 2 19 20 30 29 22 28 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.14 12 -0.18 13 0.3 14 0.3 15 -0.07 16 -0.33 17 0.35 18 0.18 19 0.18 2 -0.43 20 0.78 21 0.49 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.66 40 0.27 41 0.4 42 0.4 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 6 -0.71 7 -0.9 8 -0.56 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 22 hydrophobe 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 1 8 acceptor 5 5 6 12 16 17 rings 6 1 9 12 15 17 18 rings 6 24 25 26 27 28 29 rings 6 4 9 10 11 13 14 rings 29 0 0 0 0 0 0 0 1 4