122190 -OEChem-03282416283D 46 48 0 1 0 0 0 0 0999 V2000 6.1340 0.4100 -0.3165 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -2.1890 0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -1.1136 -1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 0.6857 -0.6885 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4659 0.1513 0.6397 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4016 2.0930 -0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9269 -0.0468 0.6673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1575 1.2679 0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8637 2.0878 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 1.2501 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 2.5411 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 1.0628 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 0.5382 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -1.1572 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 0.9302 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 1.0089 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -3.4905 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 0.7427 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.8213 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.6882 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -4.5249 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -3.7573 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -0.8044 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 2.7174 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -0.3682 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 1.8946 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 3.1189 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 1.6938 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 1.3067 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 1.0757 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 2.9879 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 3.2828 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -0.5240 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 0.9552 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 1.0235 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 0.9687 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 1.0890 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -3.5228 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 0.6408 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.7778 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -5.5337 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -4.2992 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -4.5087 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -4.7879 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -3.1002 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -3.5958 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 122190 > 0.8 > 1 4 7 2 6 5 3 > 21 1 -0.08 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.43 20 0.08 3 -0.57 36 0.15 37 0.15 39 0.15 4 -0.81 40 0.15 5 0.27 6 0.27 7 0.06 8 0.14 > 5.2 > 6 1 1 hydrophobe 1 3 acceptor 1 4 cation 3 17 21 22 hydrophobe 6 12 15 16 18 19 20 rings 8 4 5 6 7 8 9 10 11 rings > 22 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 0001DD4E00000001 > 60.6157 > 30.446 > 10366900 7 17775569758488356320 107951 10 18411710872265691142 11578080 2 12133802775059309508 121448 382 18343578551517482501 12236239 1 17603585231755590084 12500047 106 18412261749134257344 12553582 1 17616261715876007114 12592029 89 18338230462661947713 12643181 29 18340776954016838150 12788726 201 17975419332166837886 13004483 165 17837207439374440934 13140716 1 17981047732051792771 133893 2 17976815389953458465 13540713 5 17840859682490400753 13583140 156 17022906773911345712 13681431 1 17547292198807045379 14866123 147 18339646753603117898 15042514 8 18265059222048324275 15309172 13 18409735040731971009 15422964 175 17259899045152261058 15463212 79 18187362186201425320 15927050 60 18341618070825451190 16752209 62 18192135217153303499 167882 2 18047463422595056519 16945 1 18409735066797193369 19591789 44 18339082588205164858 20028762 73 18128262392600822167 20645476 183 18259702324145962084 20775438 99 16039950263718666863 21033648 29 18340472405706076344 21033650 10 17415032134703638188 21524375 3 18272089370399287303 21665056 4 18410294735353194514 22033318 11 16968625195473454883 22849339 104 18266761219394351486 22956985 138 18044107747847592691 23184049 29 17906451383008781304 23366157 5 17827921719863944851 23402539 116 18272928336584657469 23419403 2 17193537698614065167 23557571 272 17908412903447895824 23559900 14 17686895021406738219 23598288 3 17824558584377530650 23728640 28 18336269032760531866 25147074 1 17842827825468080309 3091708 16 8980172713543595915 3380486 145 16841058713170291866 4015057 19 17346875681056303600 43471831 8 18338794507710664587 458136 41 18194977248409931337 465052 167 17606706835613556361 532947 4 18123191204207216366 59755656 215 18343021077679129215 59755656 520 18272092677803660397 7364860 26 17907295455693559747 81228 2 17980762954261380579 90525 40 18186520999149327960 9709674 26 17985538094985790512 > 447.97 8.27 4.13 1.3 12.14 7.41 -0.08 -4.42 0.78 -2.96 -0.42 -0.12 -0.36 -0.36 > 926.404 > 263.5 > 2 5 10 $$$$