59976640 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 8 7 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 10 4 11 12 33 34 17 35 6 7 9 10 12 13 15 9 11 16 24 11 14 14 25 26 27 28 29 30 31 32 19 20 21 22 23 21 36 22 37 38 39 40 41 42 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 -1 4 11 8 10 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 -1.1775 0.8894 -3.6926 1.8863 -2.7612 -2.6572 -3.9847 -0.4165 -1.6184 -1.372 -0.2107 -3.75 -5.0791 -4.9615 -4.1867 0.7318 3.0829 5.4603 4.1074 3.2471 5.2961 4.4358 6.731 -1.751 -6.0332 -5.8244 -4.0209 -3.5121 -5.2068 1.0516 0.3947 1.539 -4.5122 -2.8401 1.965 3.9915 2.471 6.0876 4.5528 7.1868 6.5539 7.4426 -2.3344 -0.7689 -2.8156 0.1112 0.8088 -0.5743 1.3471 1.2486 1.6882 -1.1411 -0.2128 -1.4133 0.5138 -0.8639 2.8158 2.1782 0.0258 -0.1437 0.9438 -0.9769 0.8592 -1.0616 -0.2343 2.7548 0.9207 -1.4965 3.3646 3.1917 3.0469 2.2189 3.2097 2.0612 -3.3783 -3.267 0.517 1.7297 -1.7089 1.5792 -1.8481 0.7533 -0.6384 -0.8837 0.6413 1.1061 -0.055 1.3159 -0.1442 0.0264 -0.5633 0.5098 0.1069 0.4655 0.7198 -0.2142 -0.8051 -0.6306 -0.772 0.7569 0.587 -0.8624 0.818 -0.3687 0.0932 -1.0934 -1.6379 -0.0415 -1.1304 -0.8236 0.161 -1.5485 -1.099 1.8014 0.5733 0.031 -0.2422 0.2447 2.2437 1.56 -0.575 0.2833 -1.8343 -1.7669 -2.6405 -1.1184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03932BC000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8069738565090563342 10498660 4 18335697209151469192 10670039 82 18114179696888956340 12236239 1 17313098644373048330 12390115 104 18269274569952870993 12670546 177 18407760339518266900 12788726 201 18199466563176821616 12954195 1 18058735693176140408 13402501 40 18273497888023891638 13631057 29 15647911473183367683 13668630 136 16630807724621654119 13690498 29 18337953514755425271 14251752 14 18334857178394835190 14251757 5 18409169934799587715 14528608 73 18114180848119441964 14573314 32 18341891887642500452 14790565 3 17764873490182839721 15183329 4 18410012105135633362 15348495 7 8430308035451613542 15575132 122 17458903730603273781 17870717 6 18342178864662182423 19784866 240 15482671269144528404 200 152 16559032671091984450 20645477 70 17418379086757704998 20871999 31 18409167705547887936 21033650 10 18114754720027146728 21267235 1 18338234977348062163 21637258 2 15410894025181525462 22061861 79 17489587857454902132 22122407 14 15068625946527254485 221357 26 18343013415631513585 2215653 11 18059565889211722101 22393880 68 18411130342535912000 2297311 6 18412265060485249959 23175994 123 17418091048717636025 23198884 109 17967256394770342542 23379529 103 17698149996270748007 23402539 116 18408599262747993974 23522609 53 12678628649934471210 23557571 272 18341618122221776276 23559900 14 18271801345961720048 2838139 119 16153710925411698940 2871803 45 18344149189968798138 3004659 81 18261388885411617490 335352 9 18410851076137729885 34797466 226 18201720699610873388 350125 39 18335977602645948513 351380 3 14548738400335774574 465052 167 15482388746222217004 5283173 99 18410855434611981452 543368 44 17385729122634367964 59755656 215 18411411800902491783 59755656 520 17987528005137736897 9709674 26 18267861872744371289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 13.89 2.34 1.14 13.34 0.06 -0.11 -0.28 -6.83 -3.13 0.01 1.06 0.03 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.077 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.48 11 0.44 12 0.1 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.1 18 -0.14 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.9 33 0.4 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 5 0.03 6 0.09 7 -0.14 8 -0.12 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 5 6 7 12 13 14 rings 6 5 6 8 9 10 11 rings 23 0 0 0 1 0 1 0 1 182