58174762 -OEChem-04262406003D 58 59 0 0 0 0 0 0 0999 V2000 -6.5954 -0.1161 0.0799 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -0.0512 -0.6441 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9186 -0.6167 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 1.1962 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9268 -1.2000 -0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -0.3366 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.5859 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -0.1407 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 0.5836 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -0.3361 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.3895 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 1.4923 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -1.2695 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.4094 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 2.0870 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -2.7245 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -0.8203 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 1.4771 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 2.4119 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 3.3555 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -3.7144 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.0801 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -0.9824 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 1.3151 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 0.0852 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -1.3660 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 1.6204 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 0.8697 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -0.8444 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 0.3859 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 1.6385 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -1.3895 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -0.1385 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 1.0989 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.6142 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 2.2465 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 1.3216 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 -1.1627 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -1.0516 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 1.3560 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -2.8641 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -1.6657 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 2.4408 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 3.0517 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 2.9462 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 1.5141 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 4.1394 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 3.7483 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 3.1434 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -3.6651 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -4.7418 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -3.4920 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -2.8719 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -4.1481 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -2.5454 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 -1.9514 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 2.1583 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8716 -0.7748 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 58 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 M END > 58174762 > 0.8 > 1 47 18 46 22 39 42 44 48 17 45 11 38 32 49 7 41 33 9 31 43 50 4 20 35 40 16 19 13 12 36 3 25 27 10 6 26 15 30 14 37 21 28 5 34 24 2 29 23 8 > 20 1 1.49 12 0.17 13 0.17 14 -0.14 17 -0.15 18 -0.15 2 -0.5 23 -0.15 24 -0.15 25 -0.01 3 -0.68 4 -0.65 42 0.15 43 0.15 5 -0.65 56 0.15 57 0.15 58 0.5 6 0.17 7 0.14 > 8.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 19 20 hydrophobe 3 16 21 22 hydrophobe 4 1 3 4 5 anion 6 14 17 18 23 24 25 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0377AD2A00000001 > 49.647 > 40.652 > 10554248 39 17988353768049677205 10595046 47 18413670218501267633 11719270 70 14201387292169213481 12107183 9 17908144274554928376 12236239 1 18333732408190764605 12596602 18 18409729556533059273 12616971 3 17703497818526034493 12730499 353 18409453613685183248 13073987 5 18409733945910838969 13533116 47 18409449163671971882 13540713 4 17678436603456657252 1361 4 18410855507990935519 13782708 43 18262800662172379811 13835254 42 18334294227967518180 13955234 65 18410287000707821706 14341114 176 18412830187470424449 14347424 109 18411133597968044042 14461889 52 18114465677122570722 14565420 104 18269827787615790928 15142526 21 17982440796991143384 15183329 4 17275109435945298385 17844677 252 18339646629127563816 1813 80 17167866331214147582 18222031 100 17022908917067865054 18335252 98 18335709398674856939 20157964 124 18410012152533280472 20505436 4 17916861452522954732 21049683 271 18188494563536336766 21130935 74 18407762526089416763 21315764 268 18410852127345057181 21344244 78 18058717002448529456 220451 1 18131633413177004679 23081809 10 17847056680126245109 23522609 53 17631472171030387217 23559900 14 18408885143944431920 23569943 247 17389380420467698715 255183 451 18200039409536616262 3004659 81 18271247123460958830 3411729 13 18412824712199200126 34797466 226 17703518769561601268 3663271 9 18343306963882359689 4073 2 18261959664357060010 4325135 7 18342739658299869684 4340502 62 18409727400591371098 5104073 3 18339931419987761065 6025842 7 18413108364655972430 8988823 20 18410008815391170766 9962374 69 18271515421547025726 9971528 1 17894916209085260836 > 504.58 19.52 3.27 1.28 23.8 1.36 -0.07 -1.54 2.48 -9.49 0.9 -0.81 0.08 -0.08 > 987.979 > 304.7 > 2 5 10 $$$$