70480438 -OEChem-04232412223D 47 49 0 1 0 0 0 0 0999 V2000 1.0319 -1.9917 0.0984 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 2.5070 -0.3145 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 2.7352 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 0.9125 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 1.1273 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.1841 -0.1138 N 0 0 2 0 0 0 0 0 0 0 0 0 5.8518 -0.9463 -0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -1.1804 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -0.1380 0.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1628 0.6859 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.1031 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -1.8618 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 0.2476 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 0.7781 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -0.2616 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.6839 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 1.1074 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 1.6076 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -0.8018 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 -1.9472 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 2.0431 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.4928 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 1.5465 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 -2.8723 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.6990 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 0.8803 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -0.8048 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.2013 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 1.4410 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.5249 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -1.8359 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -2.5638 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -2.4571 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 -1.4842 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 1.4603 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4244 0.1961 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 1.3845 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -1.5875 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -2.1621 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 3.1065 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -3.6467 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.3228 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -3.3878 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 -2.0245 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 -3.4718 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -3.2012 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 0.6848 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 47 1 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 70480438 > 0.8 > 1 4 2 3 > 27 1 -0.19 10 0.37 11 0.37 12 0.27 13 0.1 15 0.1 16 0.19 17 0.09 18 0.19 19 -0.04 2 -0.19 20 0.14 21 -0.15 22 0.03 23 0.47 26 0.71 3 -0.57 34 0.36 39 0.4 4 -0.65 40 0.15 47 0.5 5 -0.57 6 -0.84 7 -0.9 8 -0.6 9 0.27 > 4.2 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 20 24 25 hydrophobe 3 4 5 26 anion 6 13 15 16 17 18 21 rings 6 6 7 9 10 11 12 rings 6 8 15 17 19 22 23 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 13 > 0433723600000001 > 77.8158 > 66.049 > 10319926 262 18267567037200771074 10906281 52 18335715983118099656 11405975 8 18411425037543337633 11578080 2 17417235680579819891 12236239 1 17060334098196791212 12616971 3 17095529504119780510 12838862 33 18264189371486825733 13140716 1 18337398248503504681 13583140 156 16845565465409126571 13675066 3 18201718474806842258 14341114 176 18341336608601097912 15042514 8 18336553798056529571 15131766 46 15794300455531684677 15196674 1 18337674216793954516 15788980 27 17240483606629953820 17349148 13 17313108553226648962 17492 89 18265619973052446823 1813 80 17603309232940978932 18927931 339 18410859879818749991 19141452 34 18343023285307948495 200 152 17704349953312904373 21033648 29 17774426257567840362 21236236 1 18411134770731817491 21267235 1 18337119977018229325 21859007 373 17751058263401622853 22122407 14 16056883545643406435 221490 88 18336836393286351382 23402539 116 18334007315498003774 23559900 14 18411976975063650240 23622692 118 18199740522393144287 3004659 81 18113905961938990276 335352 9 18409732842188529821 3383291 50 18336548313526555891 34934 24 18335976476805081531 350125 39 18410013273340877300 4015057 19 18130211749254249385 4073 2 18408608071879314882 5104073 3 18337675333480411377 559249 180 18335134298322147931 59755656 215 18335981956713716630 59755656 520 16515684455638122531 67856867 119 18262237854132513436 70251023 43 17836640100550161399 9709674 26 18263931101563878435 > 487.97 13.61 2.82 1 10.4 0.5 -0.12 2.23 -2.11 -2.54 0.16 -0.03 0.35 1.04 > 1051.398 > 269.8 > 2 5 10 $$$$