56932096 -OEChem-04252411163D 47 49 0 0 0 0 0 0 0999 V2000 0.8179 -2.6315 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 2.3098 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.8305 -0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -1.1199 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 1.8499 0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -1.9058 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -0.3579 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -1.5075 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 0.0071 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -0.4270 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -0.7752 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 0.8195 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.4935 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -1.1539 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 -1.9511 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.1759 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 0.1344 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -2.1365 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 0.4456 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 3.2253 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.8242 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -0.5347 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 4.0029 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 4.6787 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -2.1251 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -2.8224 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -1.1477 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.5162 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -0.6864 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -2.3799 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.2715 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 0.8943 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 0.0951 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -0.5130 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -2.8761 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -2.1159 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1009 -1.7523 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 1.5884 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 -3.1498 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 1.4441 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 3.6716 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 3.3323 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -2.5872 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -0.2921 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 4.0289 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 5.2305 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 4.6937 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 56932096 > 0.8 > 1 18 14 9 6 3 8 20 11 13 4 5 12 2 7 15 10 17 16 19 > 31 1 -0.57 10 0.11 11 0.27 12 0.11 13 0.47 14 0.09 16 0.47 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.51 21 -0.15 22 -0.15 23 -0.29 24 -0.3 3 -0.84 38 0.4 39 0.15 4 -0.81 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 6 0.37 7 0.37 8 0.27 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 16 17 rings 6 14 17 18 19 21 22 rings 6 3 4 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364B70000000001 > 70.4458 > 50.771 > 104564 63 18340762633482406436 10688039 33 18335141985802041245 108634 29 18053943948455972908 10967382 1 18269550701694196960 11578080 2 13120776398287394695 12236239 1 17132116874663363815 12293681 4 18333456447366779443 12422481 6 17987534619123160801 12516196 113 18409731793873858267 12553582 1 18342163484495402918 12788726 201 18262231127748848456 13052359 8 17977097955551669056 13140716 1 18052525858425464490 13402501 40 18408602569809872039 13540713 4 18057038013749027014 138480 1 15168545886314356777 14363568 33 18193562400558128449 14790565 3 17401488646566928600 14866123 147 17905326230421246539 15081414 286 18266739258767779833 15419008 47 17895184533663278909 15885798 251 18410858771658749523 16945 1 18270955852006444850 17138139 8 17407633417680724173 17357779 13 18340756074998786964 17492 89 18195245508347999406 1813 80 18200328683181789125 18785283 64 17975136757989469561 20739085 24 18340217400300937737 21041028 32 18411700989303083269 21049683 271 18191314968467473933 21236236 1 18270397171018394240 21267235 1 18342463613053384126 21279426 13 18266457603075031638 21285901 2 18130803225942231054 21478907 32 18339360764583357504 21641784 216 18261691302221700140 22182313 1 18129361745271941008 23175994 123 18409168835483041335 23558518 356 18117568314284208682 23559900 14 18265891548815134811 23845131 108 17471577629771004393 283562 15 18335701585559509746 350125 39 18342176648865746216 352729 6 17696751065355389408 5104073 3 18127682743940700386 59554788 170 18341328972365529972 7164475 11 18337114471419029212 7495541 125 18261961872234143435 > 467.23 10.25 4.38 0.93 3.06 7.01 0.11 -8.11 -1.42 2.59 0.38 0.56 0.02 1.47 > 996.271 > 258.3 > 2 5 10 $$$$