34308853 -OEChem-04192415453D 55 58 0 0 0 0 0 0 0999 V2000 2.8179 1.1994 -1.5500 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -5.0424 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 0.5519 -1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 1.3582 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 1.9413 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 1.3883 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 1.5468 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.3158 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 2.1133 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -1.0907 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 1.6062 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 1.9804 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.9157 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -1.4615 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -2.0479 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 1.5950 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 2.3562 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 2.6514 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 0.9926 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -3.7466 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -2.7894 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -3.3758 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 1.5407 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 2.4639 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 0.8051 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 1.9714 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 2.3474 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -5.2751 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 0.0615 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -6.5566 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7217 -0.1623 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 -1.1542 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 2.8999 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.7498 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -1.7765 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 1.3026 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 2.6517 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 3.3752 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 0.4178 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -3.0422 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -4.1169 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 3.0397 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 0.0975 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 1.9697 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.6370 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -4.4681 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -5.3662 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 -0.7265 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6229 0.0150 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -7.4003 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -6.4858 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -6.7721 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5378 0.5253 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8833 -1.2643 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 -1.8686 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 15 35 1 0 0 0 0 16 26 1 0 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 34308853 > 1 > 2 16 17 24 19 7 14 9 4 20 23 5 6 3 8 21 13 18 15 1 10 22 12 11 > 47 1 -0.08 10 0.09 11 0.04 12 0.23 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.42 3 -0.57 31 -0.29 32 -0.3 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 6 0.06 7 0.33 8 0.47 9 -0.18 > 9 > 9 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 5 1 5 7 11 12 rings 6 10 14 15 20 21 22 rings 6 11 12 16 17 26 27 rings 6 13 18 19 23 24 25 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 020B82F500000002 > 110.8371 > 45.745 > 10050765 1 18122909733831596897 10074138 170 18123179371539966066 10169797 241 18267605519702190651 10190108 129 18267027335631236555 102385 1 17977951176607030393 11135926 11 18410289242764879711 11136131 41 18334851697764118371 11297750 10 17392763566153730341 11421498 54 16701753648427926769 11488393 25 18120949312597662106 11578080 2 17680153971488719373 11719270 70 18408603669152681921 11963148 33 18411694422841828903 11991303 11 18266749158730201140 12160290 23 17696502897596709052 12522641 126 18335421210569667646 12597179 24 18334022700134051763 12788726 201 17685789312415051430 12977781 61 17824006496539047755 13540713 4 17825113602196905753 13968360 50 18408323289429269055 140371 6 17047672977053644285 14118638 360 18342742885096974513 14910700 183 18340202002885620161 15775530 1 17829608362027337588 15849732 13 18186804716479425252 15927050 60 18413670223324262654 16114785 44 17982162628542762082 20028762 73 18270966859707100581 20197701 30 18413394237078002396 20567600 347 18410302392942188713 21033648 29 18272077306349012472 21049683 118 17845067702109258512 21796203 349 17403497015976071219 22224240 67 18271807964564566129 22956985 138 18118123563435569514 23559900 14 17904755584065817865 23569917 315 18271817834130355046 249999 5 18338517413584894986 3178227 256 18342186613084579633 3418910 222 17400085167962939906 404807 78 18119532287667010299 4258327 124 18120383305003195964 44802255 64 18188786032448680628 5385378 56 18339091380034881721 59755656 520 18340763836384706940 6669772 16 18343590620834435990 6673363 416 17404033522803145598 6679774 75 18187077322797037306 6703917 75 18337689597652662140 > 639.81 15.64 6.74 1.49 19.53 17.65 -0.26 -11.83 0.78 -8.47 2.04 -0.59 0.2 -0.97 > 1380.05 > 353.3 > 2 5 10 $$$$