72158 -OEChem-04262418363D 43 45 0 1 0 0 0 0 0999 V2000 -3.4021 -1.7637 -1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -2.4619 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.0952 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.8880 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.6216 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -0.8895 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -0.6241 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -1.4033 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -0.0798 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.1120 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.3062 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 1.0588 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.1843 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -1.3582 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -0.3118 0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9029 2.3553 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.2503 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 3.5292 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 3.4767 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -0.1761 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.6187 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 0.9045 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.4548 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -1.9280 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -1.6423 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -0.0009 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.1282 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -1.5125 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -1.0616 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 0.4089 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -2.4659 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 -1.3301 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -2.2366 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.3300 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 0.4450 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 2.4930 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 2.2811 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 4.4852 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 4.3918 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -0.9600 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 0.7908 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 -0.2549 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -2.6082 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 43 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 72158 > 0.6 > 1 25 24 22 9 21 11 7 13 19 27 15 12 20 17 18 29 23 8 10 6 28 4 14 26 3 2 16 5 > 20 1 -0.65 11 -0.15 13 -0.14 14 -0.15 15 0.2 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 0.66 3 0.14 33 0.15 34 0.15 36 0.15 37 0.15 38 0.15 39 0.15 43 0.5 9 -0.14 > 4.2 > 7 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 21 anion 6 10 12 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 9 10 11 12 13 14 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000119DE00000001 > 60.4139 > 35.606 > 10319926 262 18123727800837136330 10369192 42 16986856077856440800 10411042 1 18409448124126368923 10989021 7 18339361980301760129 1100329 8 18409732816282147337 11132069 177 18272934890651457771 11265709 11 18409166627695823369 11370993 144 16988289651006238074 11543360 7 15140963988586012731 11578080 2 17917413376905697297 12236239 1 17530972333137973290 12363563 72 18408608088452405354 12403259 226 18342170030283745648 12553582 1 18407764741701580651 12788726 201 18261122828939724848 13009979 54 17986968512469081635 13140716 1 18410293605735007265 13583140 156 17843383117426117606 15042514 8 18265336109931163513 15099037 37 18341605984770700838 16752209 62 18188201014304055706 16945 1 18408886217781201475 17349148 13 17894634721361103298 17357779 13 18270099280186185181 17492 89 18052541268573690455 17539 30 18339069394271405757 1813 80 18341057388260502694 18222031 100 18341608265282706271 18927931 339 18339082579863098334 19141452 34 18060423495459749927 200 152 17530967964692048770 20028762 73 18128541668338506111 20510252 161 18340206276572849168 20600515 1 18342463693924201986 21029758 11 18336540603131071033 21029758 27 18261123975321667145 21065201 7 18269270154620722674 21304303 282 17394971428420361612 21339142 126 18339081488914608985 21339142 36 18335972095732731069 221490 88 17902517313409859195 22182313 1 18265030570163451373 2297311 6 18339092497242985734 23366157 5 17898858108210019165 23402539 116 18410570669584775054 23419403 2 17771875424772342113 23557571 272 18200319801500702716 23559900 14 17982452595297635638 23845131 108 17261045320374141361 2748010 2 18337379509118463621 3091708 16 9424319323187434713 314173 85 18412826888872068795 335352 9 18409730652071635437 34934 24 18263360283752519537 352729 6 17400917501678041929 58779409 54 18264197037512832541 6049 1 17988355963083790040 7164475 11 18262522486062537278 7364860 26 18052542367525674725 7471813 234 18334010618850022844 7970288 3 18409167739877134210 81228 2 18337963281025395704 > 420.43 8.9 3.27 1.18 6.16 3.45 0.04 -7.23 0.49 -2.85 -0.59 0.29 -0.46 -0.24 > 906.377 > 230.4 > 2 5 10 $$$$