120039 -OEChem-04182422503D 40 41 0 0 0 0 0 0 0999 V2000 3.3893 0.9795 -0.0734 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 1.6720 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 0.1121 -0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 2.0154 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -0.4243 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -1.8077 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.8094 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 0.4701 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 1.4683 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 1.9996 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.0910 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -0.0451 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -2.3020 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 1.8534 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 2.3478 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -1.4224 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 -3.6816 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -3.7001 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 1.6004 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 1.5827 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -2.3541 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 3.0976 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -0.5359 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -3.3690 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.6027 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 3.4234 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -1.8504 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -4.3157 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -4.3418 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -3.0591 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -3.0909 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 -4.3606 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -4.3349 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.5192 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 2.0879 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 1.9057 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 1.8753 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 2.0700 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 0.5008 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 1.0480 2.1614 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 12 1 0 0 0 0 2 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 120039 > 0.6 > 1 3 4 2 > 20 1 1.49 10 0.14 11 -0.15 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.68 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.65 4 -0.65 40 0.5 6 -0.14 7 0.14 9 -0.14 > 3 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 19 20 hydrophobe 3 7 17 18 hydrophobe 4 1 2 3 4 anion 6 5 6 8 12 13 16 rings 6 5 8 9 11 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D4E700000001 > 56.9255 > 40.678 > 10090160 65 18264481798387314325 10411042 1 17690000463277369374 104564 63 18122071067708193214 10493431 412 18412832382209483337 10871710 139 17685235145343268516 10967382 1 18338237033772084276 1100329 8 18264481781017976506 11578080 2 12442295282395331489 116883 192 17980757456750590991 12553582 1 17545889686185329822 12788726 201 17829606515580789930 13052359 8 18335415807099349835 13140716 1 18338237038288695475 13380535 76 18411980226480155990 13583140 156 16660353792535838257 138480 1 17401487044105588606 14178342 30 18265038310232030584 14790565 3 18339658736556806616 15042514 8 18335988648478569994 15309172 13 18338240371067506209 16752209 62 18194398016641627158 16945 1 18266740366594366452 17138139 8 17913172573668406087 18186145 218 18340492144895064525 19591789 44 18411143515205987395 20510252 161 18053104209820359856 20645477 70 18049716322648564893 20739085 24 17975721414307243497 21041028 32 17759816135847089963 21197605 99 18339098042584264387 21524375 3 18339075982497646482 22182313 1 18339662069508775063 2255824 54 18051693239785422503 22620623 9 17985847027551190638 2334 1 18410855456186758815 23419403 2 13532983144173187777 23557571 272 18200039585223859108 23558518 356 17970913491019680522 23559900 14 17688579468941153169 2748010 2 18337405845978715775 283562 15 17977943815311932474 3060560 45 18193555554189809406 3091708 16 9124006418216102907 33824 294 18192714441212082345 352729 6 18412270544805059070 458136 41 18196387926318513865 474229 33 18409452488329911515 495365 180 18049422774170956485 58807428 26 18337100168818951866 633830 44 18057331587126683213 6438718 38 18059020617364939679 7164475 11 18121779693132409518 7364860 26 17908422450616550756 81228 2 18120363517444057209 8272917 22 18051696538742617405 84936 182 18056753230745906169 9981440 41 16122417883312993336 > 397.83 6.46 4.34 1.05 0.01 4.87 -0.08 -5.83 -0.07 -1.38 -0.01 -0.48 0.17 0.04 > 834.823 > 227.6 > 2 5 10 $$$$