54661396 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 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 25 26 26 27 27 27 28 28 29 29 29 30 30 30 15 53 16 22 7 8 12 11 13 22 16 25 51 9 11 31 10 13 32 10 15 33 16 34 35 36 14 37 38 21 17 18 39 40 41 19 42 43 20 44 45 20 46 49 47 48 24 50 23 24 26 52 27 54 55 28 56 29 57 58 30 59 60 61 62 63 64 65 1 1 2 2 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 1 1 1 1 1 1 1 1 1 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 1 7 4 9 11 31 1 1 8 4 13 10 32 2 1 9 7 15 10 33 2 1 10 8 16 9 34 2 1 26 23 56 28 30 59 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 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.3121 1.0551 2.7149 -1.7542 1.0441 0.508 -1.2307 -0.7729 -1.0123 -0.8435 0.1054 -2.0187 0.6166 -2.9575 -2.2086 0.3372 -3.3267 -4.3219 -4.5697 -5.2169 1.4232 2.3192 3.2172 2.745 1.5863 4.5476 1.2133 4.9692 0.0321 4.1114 -1.9473 -1.1247 -0.1325 -1.7332 -0.0834 0.6166 -2.5006 -1.1074 -2.5028 -2.0641 -3.145 -2.5185 -3.5724 -4.7054 -4.2987 -4.2904 -6.24 -5.2656 -5.2526 1.1155 -0.1599 3.349 -3.0725 1.8402 2.4629 5.2105 2.0792 0.9721 5.987 -0.8797 0.2338 -0.1608 4.3187 4.3561 3.0387 1.9077 3.0363 -1.8178 -0.3618 -0.7931 2.802 -0.1026 0.3186 1.4293 1.7176 -0.8301 -1.7513 -0.2912 -1.8647 2.1967 2.5933 -3.3053 -1.2293 -3.1703 -1.8393 -0.3487 -1.3539 -1.3809 -0.9006 3.5918 -1.925 5.0624 -2.9733 5.2804 -3.6969 -0.3854 0.3699 1.6896 2.2411 -1.8914 -0.4293 -2.2325 -2.3293 -1.4084 3.2754 1.9091 -3.8329 -3.8713 -1.4963 -0.1371 -3.1516 -1.9752 -1.182 -4.0134 0.0287 2.4042 -0.8845 2.408 3.1615 3.4958 -1.4704 5.6131 5.4856 -3.3285 4.8186 4.8614 6.3515 -3.346 -4.7645 -3.6258 -3.849 -0.992 -2.3101 -0.6091 -1.0571 1.2586 -1.9559 0.2512 -1.9026 -0.3949 -2.1891 -0.2799 0.1717 0.9082 -2.4682 -0.0993 1.2477 0.6596 2.1211 1.734 1.2416 -1.2397 -0.0303 1.1297 1.8077 -0.1356 1.9523 0.5785 2.8871 1.5636 -2.7346 1.2881 -2.5027 -0.0133 -2.3985 -3.0732 -1.1418 -0.0873 1.7978 -2.3485 -1.9783 1.7637 0.3407 -0.333 0.728 3.181 1.3689 2.6098 1.9766 2.2107 1.9123 2.0324 -4.1909 2.7822 1.1577 -0.866 2.3373 0.97 0.4435 2.4958 3.878 3.0052 2.5791 1.5273 1.3655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342111400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17908982110925821672 11578080 2 17894906377968612573 12058002 1 17908714925057625380 12160290 23 17908710531337365868 12293681 160 17618471334515185309 12293681 25 17825643781275201943 12293681 4 18126284134235948328 12422481 6 17903899390498131136 12741549 16 18060412500127130331 12788726 201 18194988286876996762 13140716 1 18341334375386707800 13149001 5 18119781699858080197 133893 2 17700667804513800876 14863182 85 17252320094375009467 14955137 171 18057902414176563272 15163728 17 9727640517836961635 15475509 84 18269574805009036561 15775530 1 18264466520930277253 15878777 1 10626226523459438565 17980427 26 17412470504021949269 20600515 1 18266477411807059637 20602899 9 17320406909237211526 21033648 29 16916238658739798163 21120745 212 18196678232159474224 23419403 2 18338506530227691453 23558518 356 17406269932755906734 23559900 14 17970638613356057379 244849 19 18117255138634161879 3380486 145 17986080033953691188 3552219 110 18046663137597590270 376196 1 16607083614096702501 394222 165 17127357209011667411 4409770 3 17677890124702841671 57527585 103 18051140185542055566 5895379 119 16625233149804306345 59444896 2 17324707279586726365 59554788 281 17473259877754136614 59755656 520 17683802103560535205 6442390 28 17045451976397568264 7288768 16 17191788182699376440 79837 15 17546451072554384594 9981440 41 16980655600473717998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 7.8 6.41 3.02 2.54 8.27 1.58 -12.61 -4.3 -3.34 -5.96 1.61 2.41 3.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.989 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 4 9 7 14 15 5 3 13 6 11 12 2 8 16 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 -0.15 28 -0.29 3 -0.57 30 0.14 4 -0.81 5 -0.47 50 0.15 51 0.37 52 0.15 53 0.4 56 0.15 59 0.15 6 -0.73 7 0.27 8 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings 30 4 4 0 1 1 0 0 1 2