54661396 -OEChem-04232422003D 65 68 0 1 0 0 0 0 0999 V2000 -2.3121 1.9077 -3.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 3.0363 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -1.8178 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -0.3618 -0.6091 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0441 -0.7931 -1.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 2.8020 1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.1026 -1.9559 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7729 0.3186 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0123 1.4293 -1.9026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8435 1.7176 -0.3949 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1054 -0.8301 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.7513 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.2912 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -1.8647 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 2.1967 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.5933 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -3.3053 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -1.2293 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -3.1703 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 -1.8393 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.3487 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -1.3539 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -1.3809 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.9006 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 3.5918 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -1.9250 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 5.0624 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -2.9733 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 5.2804 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.6969 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -0.3854 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 0.3699 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 1.6896 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 2.2411 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -1.8914 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.4293 -3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.2325 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -2.3293 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -1.4084 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 3.2754 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 1.9091 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -3.8329 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.8713 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -1.4963 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -0.1371 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 -3.1516 3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 -4.0134 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 -1.9752 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -1.1820 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 0.0287 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 2.4042 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.8845 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 2.4080 -4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 3.1615 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 3.4958 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -1.4704 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 5.6131 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 5.4856 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -3.3285 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 4.8186 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 4.8614 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 6.3515 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -3.3460 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -4.7645 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -3.6258 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 54661396 > 1 > 1 4 9 7 14 15 5 3 13 6 11 12 2 8 16 10 > 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 > 9.8 > 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 > 0 > 1 > 0 > 0 > 1 > 2 > 0342111400000001 > 69.3985 > 55.825 > 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 > 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 > 1235.989 > 328 > 2 5 10 $$$$