56951842 -OEChem-04262415433D 49 52 0 0 0 0 0 0 0999 V2000 7.2918 -1.5606 0.6238 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 2.0856 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -2.6782 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.9950 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 2.0130 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 4.0856 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.5369 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 2.2679 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 3.1614 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 2.8822 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 3.7564 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.8501 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.3578 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 4.6866 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 0.9935 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -0.2084 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -1.4521 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -1.5857 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -0.0950 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -2.5853 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -1.2251 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.4685 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -1.3487 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -1.3997 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -1.6803 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -1.1667 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -1.7283 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -1.2146 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -1.4954 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.9507 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 1.3488 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 2.8707 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 3.9191 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 3.1404 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 2.1392 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 3.0465 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 4.6618 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 4.9695 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 4.0083 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 5.6059 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 0.2211 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 0.8632 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -3.5660 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9926 -1.1350 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -3.3476 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -1.8596 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -0.9660 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 -1.9472 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -1.0353 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 56951842 > 0.8 > 1 2 6 4 3 5 > 38 1 -0.11 10 0.27 11 0.27 12 0.11 13 0.12 14 0.27 15 0.47 16 0.09 17 0.09 18 0.47 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.57 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.81 7 -0.54 8 0.37 9 0.37 > 5.2 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 12 13 15 16 17 18 rings 6 16 17 19 20 21 22 rings 6 24 25 26 27 28 29 rings 6 5 6 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0365042200000001 > 101.411 > 55.846 > 10050765 1 18193839465415465203 10411042 1 18410293622708777547 1100329 8 18339651019154242409 11963148 33 17400642018382228051 12156800 1 15721324661488693212 12166972 35 17749392559699592414 12236239 1 17313386694976954722 12516196 113 18411138034865004746 12741549 16 17774995761250933194 12788726 201 18188206473212952538 13140716 1 18336273444251042667 13383668 262 16229149697793062322 13540713 4 18043806701405766891 13782708 43 17702392741396980302 138480 1 18411421756114801500 14028597 1 17413618338289596857 140371 6 18270691861488070949 14790565 3 17331685644187304025 14955137 171 18272369793066630311 15419008 47 18060133203474240026 15775530 1 17464557655500597459 15927050 60 17692534824862497604 15961568 22 18411702085226664420 167882 2 18194402418788004565 17980427 23 17988936552235612033 18336668 15 18113622261494078220 19611394 137 18262245542229488226 20642791 13 18128541457773117261 20721686 56 18335701697845753600 21033648 29 17631717292855278059 21133665 82 17617385417625459468 21360443 120 17973730474292042516 22311459 1 18408603626989167819 2297311 6 18340493270556381974 23366157 5 17970067957587312925 23402539 116 18336824195521780375 23419403 2 18115847746101001069 23557571 272 18269280066772219878 23559900 14 18410287051714581547 249999 5 18123469642066918888 25019877 29 17203602697238369638 3178227 256 18119264874571573257 3298306 158 17906741649625668156 335352 9 18335698322449845319 3411729 13 18120934164279969048 392239 28 18337959978596289936 4280585 95 18334570226706853699 469060 322 18268158565185935600 5104073 3 18265347282159388219 5385378 56 17979929520574571889 59755656 215 18047473606179254533 7399639 24 17987513715728860398 > 570.2 12.82 5.12 1.08 7.56 7.8 -0.12 -12.96 1.65 1.41 0.47 0.98 0 0.41 > 1235.133 > 317.9 > 2 5 10 $$$$