58800736 -OEChem-05112413203D 49 50 0 0 0 0 0 0 0999 V2000 -3.2158 -0.3252 0.0334 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 0.9176 -0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -1.5523 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -0.0843 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 1.0517 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -1.3573 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.2001 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 1.1612 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -0.0155 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 2.2818 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -2.7149 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 0.0940 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.2672 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -1.1088 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 2.4129 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 3.1321 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 3.1386 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 1.3458 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -3.5247 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -3.5222 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 2.5030 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -1.1802 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -1.1860 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 2.1488 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -2.7828 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -2.2009 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -2.0497 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 3.3728 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 3.8955 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 3.6912 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.5090 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 3.5704 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 2.5460 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 3.9845 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 1.4487 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -4.4872 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -2.9847 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -3.7366 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -2.9734 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -4.4821 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -3.7431 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 3.4765 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -0.3531 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -2.1129 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -1.1526 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -0.3594 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -1.1622 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 -2.1189 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 0.9479 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 49 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 26 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 58800736 > 0.6 > 1 4 5 3 2 > 20 1 1.49 10 0.14 11 0.14 12 -0.14 13 -0.15 14 0.14 15 -0.15 18 -0.15 2 -0.68 21 -0.15 26 0.15 28 0.15 3 -0.65 35 0.15 4 -0.65 42 0.15 49 0.5 5 -0.14 6 -0.14 7 -0.01 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 16 17 hydrophobe 3 11 19 20 hydrophobe 3 14 22 23 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 9 13 rings 6 8 9 12 15 18 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03813A6000000001 > 106.2539 > 45.753 > 10693767 8 18057861698108618527 10967382 1 18266458895875699828 1100329 8 18410287021312129027 11578080 2 16985739011599885146 11680986 33 18266464393755585648 116883 192 18342459261760487302 12403259 226 18411696595118645805 12553582 1 18410015442314854746 12788726 201 18413110576020739648 13140716 1 18266461082267605786 14178342 30 17982451499242361072 14223421 5 17615970349383482747 14251757 5 18337126621918523982 14790565 3 18266477445898330992 15042514 8 18410013264434555211 15196674 1 18410572915968565949 15209289 33 18341059509974262441 15442244 35 18410853287296794202 16728300 4 17462264851412701962 16752209 62 18263631901241260994 16945 1 18411420617863571818 19591789 44 18265901254770992154 20028762 73 18201718427799988543 20510252 161 18343017761858979104 20739085 24 18119560758614721289 20775438 99 17048465081124525519 20871999 31 18267318551498309742 20905425 154 18124599936168033772 21501502 16 18195526124008717950 21524375 3 18264488382076131406 23184049 29 18338232773570598106 2334 1 17978511167395744514 23402539 116 18342163449776832166 23419403 2 16607940249486143124 23559900 14 18342736364787771848 238 59 16888028372825515605 2748010 2 18051696834572724990 283562 15 18339358561623765833 3084891 72 18411975836886949027 335352 9 18410572847032610421 34934 24 18194958780245470720 350125 39 18338242561226760872 352729 6 18411986866225613766 43471831 8 18048032969713508402 5104073 3 18411701027619848225 58807428 26 17978228262411085786 59554788 170 18408612473624798181 59755656 215 18127416639934315607 7097593 13 17834410281656105555 81228 2 18337954592374965240 9709674 26 18340770459118496238 > 459.57 6.79 4.34 1.14 4.65 0.59 -0.06 1.19 0.1 -1.97 0.03 -0.11 0.23 0 > 964.845 > 263.6 > 2 5 10 $$$$