44225859 -OEChem-05042401373D 39 41 0 0 0 0 0 0 0999 V2000 0.1304 -2.1643 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -1.2387 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 1.2112 0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -0.0448 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 0.1299 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -2.5035 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.2117 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 1.1555 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 0.2247 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -0.0269 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 0.4053 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.5074 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.0470 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 2.3530 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -3.0463 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -0.4171 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 1.1373 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 0.5015 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.1711 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 2.3621 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -0.5379 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.3816 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -3.2427 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 -0.9212 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.1477 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 1.6200 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 3.2899 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -3.2241 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -2.3776 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -4.0017 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.9930 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 1.7796 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 1.5056 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 0.3811 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 1.1724 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 3.2954 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 -1.5552 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -0.4357 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.4158 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 44225859 > 0.6 > 1 2 5 4 6 3 > 27 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.48 20 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.63 31 0.15 32 0.15 35 0.15 36 0.15 4 0.12 5 0.36 6 0.3 7 0.63 8 0.18 9 0.09 > 3 > 6 1 1 acceptor 1 21 hydrophobe 1 3 acceptor 6 2 3 4 5 7 8 rings 6 4 8 10 14 19 20 rings 6 9 11 12 13 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A2D54300000001 > 60.6462 > 30.475 > 10319926 262 18199449087603130290 10411042 1 17979633760769256143 10616163 171 18410011065395215427 11315181 36 18188205502950977236 11545043 162 18130505323084806538 11796584 16 18131354094886196230 12107183 9 17902502693272131666 12236239 1 18114180835223938440 12293681 160 17702658823105160105 12390115 104 18058741178371798809 12403259 415 17846214510027641480 12403814 3 17894344459007808365 12616971 3 17385442133552534820 12788726 201 17973457773279123187 13140716 1 18268995474239868625 13167823 11 18334857259940977062 13583140 156 17704066326594534198 13760787 19 18333446534750909082 14420673 8 18266460911091802054 15042514 8 18338520862813197543 16752209 62 18270388507568568623 17844677 252 18339648953195260400 19489759 90 18059852852771677325 20645477 56 18341613694079092353 20645477 70 16271935861606572764 20681677 155 18408884027548327824 21033648 29 17631997733219072032 21236236 1 18342455971815544847 21267235 1 18335709363702941635 22182313 1 17987257610564720215 22224240 67 18343029853220585257 23175994 123 16845577538978953528 23402539 116 18201994426292509028 23557571 272 18201723967895979556 23559900 14 18131349700965502776 23598288 3 18268432519501136223 312423 11 18042133231068808396 335352 9 18411699885169434325 3545911 37 18411982438372599500 4073 2 18261678155943725170 4214541 1 18411136939742971492 474 4 17386856182710381924 5104073 3 18336822095889083888 5265222 85 18057893627358999230 559249 180 18410290294541698278 58051976 100 18335700563599853796 59755656 215 18270686355519462942 59755656 520 18335980883061693255 7097593 13 18042953298997175626 9709674 26 18343305846737617231 9981440 41 18411139108896966531 > 416.34 12.02 2.58 0.87 13.69 1.23 -0.07 -2.18 -0.17 -4.28 -0.08 0.47 0.13 -0.3 > 902.407 > 226.6 > 2 5 10 $$$$