69925679 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 17 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 20 21 21 21 19 6 10 8 21 9 20 14 20 8 11 9 12 14 12 11 13 22 23 24 25 15 16 28 17 26 18 27 19 29 19 30 31 32 33 34 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 -7.0814 -0.5539 0.3193 3.8677 5.6775 0.7553 3.4382 1.1908 3.0102 -1.2525 1.6618 2.5328 -2.7078 4.7921 -3.5788 -3.1896 -4.9315 -4.5422 -5.4132 5.1544 0.8509 -0.8542 -1.1225 1.3126 2.9373 -3.2149 -2.5199 5.2162 -5.5985 -4.9034 5.8399 0.0192 1.5857 1.2469 -0.3312 0.3298 -2.2921 1.9234 0.3889 0.0594 -0.4356 -1.2527 0.8939 1.1342 1.1167 -1.5041 0.7693 -0.6184 1.4343 -0.2354 1.0949 -0.5749 0.0904 1.6151 -3.6057 0.9924 2.1922 2.1403 -2.5035 2.2172 -0.7625 -1.6099 1.6209 -1.3605 2.4491 -4.3074 -3.8449 -3.7557 -0.1215 0.7225 0.424 -0.041 -0.4617 0.4592 -0.076 0.3111 0.0713 -0.2258 0.339 0.0434 -0.2 -0.3429 0.6631 -1.0393 0.6867 -1.0156 -0.1526 -0.3014 0.2576 -1.2398 0.0326 0.4659 -0.0832 1.3232 -1.7137 -0.4728 1.365 -1.6743 -0.3907 0.3802 1.0339 -0.7526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AFB2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18261110763949309232 10411042 1 17832987140460052010 10595046 47 18343584040380425393 10693767 8 18058173817698227838 11545043 162 14045731665177669839 11578080 2 16413491562722696138 11796584 16 14549017693295207900 12107183 9 17478336331977854393 12236239 1 18060422391352591449 12730499 353 18334862714022266906 12788726 201 17346321428300335099 13167823 11 18272651216941654781 13540713 4 18054238902158156000 13583140 156 16515403005708613280 13631057 29 18271521018247718319 13836976 161 18333455348065920598 14341114 328 18343862208511672279 14528608 73 18411136939500352453 14617045 38 18412265039174346527 14790565 3 18412268336923389265 15537594 2 18131063840774552631 15885798 251 10087647000580998874 16993438 75 18116438240155575547 17834072 33 18273213101643141781 19141452 34 9151166545755738569 200 152 18201720643491267217 20028762 73 18272084938521318678 20645477 70 18262234413367427794 21054139 6 18341043099215896119 21065198 48 18272089336820225249 21267235 1 18272657839691554445 21344244 181 17775018872760908606 21521721 280 18341055210775452473 21623969 137 18334587853912325299 2297311 6 16702026379062322913 23402539 116 18272368668149604932 23402655 69 18343864394301898628 23558518 356 17539404745372450808 23559900 14 18338509859428829897 335352 9 18409454687849052526 34797466 226 16415201216966931936 3545911 37 18407760352555980421 42630746 31 18411136918357649886 4325135 7 18413671313833920917 474 4 18334297595115642108 474229 33 18335139808100537563 5486654 2 18410577318046228901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.34 14.52 2.32 0.83 11.15 2.11 -0.06 -3.58 -2.07 -1.89 0.34 0.5 0 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 54 47 64 26 32 37 41 62 36 66 44 20 34 39 61 43 56 50 19 4 46 49 63 59 58 71 38 14 30 22 70 31 60 15 29 35 28 9 67 65 7 40 11 13 33 18 12 21 8 73 25 24 72 69 2 48 52 45 57 68 27 3 42 51 55 53 6 17 5 16 23 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.42 11 -0.15 12 -0.15 13 -0.14 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.36 20 0.47 21 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.62 5 -0.62 6 0.08 8 0.08 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 5 20 cation 6 13 15 16 17 18 19 rings 6 4 5 7 9 14 20 rings 6 6 7 8 9 11 12 rings 21 0 0 0 0 0 0 0 1 1