7659329 -OEChem-03282407543D 28 29 0 0 0 0 0 0 0999 V2000 -3.2756 -0.8644 -1.4197 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.9245 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 2.3970 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.6230 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.2107 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 1.9581 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -0.2288 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.7500 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 -0.2561 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.5724 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 1.1830 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -1.0695 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -0.6977 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -0.7421 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.2047 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 0.0471 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -0.2677 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -1.9860 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.5670 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.0402 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -2.1132 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 2.9368 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -0.0345 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -0.0269 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 0.4397 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -0.1757 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -2.2771 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -2.7310 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 7659329 > 0.6 > 1 8 5 3 6 7 4 2 > 26 1 -0.08 10 0.69 11 0.62 12 -0.11 13 -0.01 14 -0.29 15 -0.15 16 -0.15 17 -0.11 18 -0.3 2 -0.57 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 > 3.4 > 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 13 15 16 17 rings 6 5 6 7 8 10 11 rings > 18 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0074DF4100000001 > 42.0248 > 35.522 > 10366900 7 17385723608460777771 10906281 52 18264215867313985888 11471102 20 18334851757745128953 11578080 2 17701508823873147009 12236239 1 18060701706714846851 12553582 1 18336540530101140770 12670546 56 17131832045074128115 13140716 1 18190174770767230642 13221675 6 18408322185406565227 13533116 47 17988359373124195035 13583140 156 14763774218285266723 13862211 1 18336260159284531026 14115302 16 17822021924984210999 14911166 2 18333171665333886962 15196674 1 18336546122591203961 15536298 74 18340767130165485360 15848700 24 18413106148051791086 15848702 151 18059861631674235678 16945 1 18333722524732596835 17357779 13 18261384525217614725 1813 80 18200325324860255054 18186145 218 18040711506557165515 19026448 5 17346321539447374561 19141452 34 17989205940863544199 19422 9 18059856215999855271 19784866 140 18188214178500513962 200 152 18202278104766355057 20612939 158 18408888468228305980 20645477 70 18410006675806367486 20871999 31 18189065213627362076 21267235 1 18410864256817529947 22182313 1 18189035582390128308 23402539 116 18343298128623246918 23493267 7 16515682238965284561 23559900 14 18338238284235490220 2748010 2 17972604552308294498 2871803 45 18260827068643318066 29717793 49 18060132150906422429 3060560 45 18412258433040184102 3286 77 17131826581828163722 5104073 3 18336827606163105401 573450 72 16845856784862446707 633830 44 18261107504364530727 7364860 26 18342459300637011688 9709674 26 18264489657908401635 9971528 1 18273210898514550336 9981440 41 17119992774481292609 > 346.71 9.37 1.97 1.02 1.62 0.7 0.13 -3.07 1.67 -2.11 0.26 0.52 -0.31 0.08 > 729.636 > 195.4 > 2 5 10 $$$$