467825 -OEChem-04182413473D 48 51 0 1 0 0 0 0 0999 V2000 0.8506 -1.9272 2.4545 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -1.2507 1.7051 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9382 -1.0268 -1.6267 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.2885 -1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 2.0951 0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.0213 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 3.0242 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 3.7904 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 1.1486 -1.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.2664 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9280 -1.6365 0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5148 0.7537 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -0.4760 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -2.7184 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -1.4768 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -0.9594 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.1686 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -1.0144 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 -1.1480 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -0.3573 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 2.5349 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 -1.4694 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -0.8469 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -0.5587 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 4.0440 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 0.0270 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -0.7012 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 0.4696 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -0.2587 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2899 0.3267 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 0.7799 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -2.0475 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 0.9224 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 0.4087 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -2.3926 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -2.9693 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -3.6417 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 1.2073 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.2064 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 -1.5286 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 -0.1246 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.9431 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -1.5737 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 5.0019 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.1719 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -1.1586 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 0.9275 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -0.3779 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 31 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 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 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 M END > 467825 > 0.8 > 2 54 53 63 11 34 48 56 39 38 27 61 15 31 35 33 47 51 52 8 60 42 57 41 7 14 37 44 29 32 55 23 4 16 59 17 43 50 6 30 58 21 18 65 64 36 62 26 49 12 5 13 20 28 22 19 9 24 45 40 25 1 46 10 3 > 41 1 -0.08 10 0.42 11 0.18 12 0.26 13 -0.14 15 0.2 16 0.19 17 -0.15 18 0.17 19 -0.15 2 -0.19 20 -0.15 21 0.04 22 -0.11 23 0.19 24 0.05 25 0.37 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 0.07 31 0.48 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.31 6 -0.57 7 -0.71 8 -0.57 9 -0.56 > 6 > 11 1 14 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 9 acceptor 3 5 8 21 cation 3 7 8 25 cation 5 1 6 15 18 22 rings 5 5 7 8 21 25 rings 6 13 16 17 19 20 23 rings 6 24 26 27 28 29 30 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0007237100000002 > 72.582 > 58.599 > 10076449 9 18335423534532051235 10670039 82 18411139113428978900 10871710 139 18340202990928207137 10906281 52 18337668591352063427 11049842 53 17696457504030258010 11479125 193 15504653943048550596 11524674 6 8790887402293383317 11607047 74 16480466196731941671 12107698 1 18272088318744489300 12788726 201 18339349782889954595 13383661 66 15119233279898970197 13540713 5 18119521038218792627 13617811 41 18342168986147880511 13631057 29 17677337246268810491 13673619 4 16487254395551307946 13757389 114 18201720682710676911 13782708 43 16988837289586320758 13911987 19 18335689551742122199 14118638 360 18341896265031995382 14556957 393 18408889533744647725 14931854 50 18334856113264071052 15064981 194 17970368103108528438 15183329 4 18202849855577797054 15198563 99 18272083869174792941 15348495 7 11530774721157198894 15575132 122 18340765953613374221 1577012 14 18334862671995564904 15840311 113 16987985229285309723 16991971 28 18129369579440424231 16994733 274 16443893965706218245 17899979 19 17313107492407047332 20642791 35 18339349881073017128 21049683 271 18187356680348816133 21267235 1 14189582957288216046 21641784 216 18338226077516675981 21756936 100 18188505609574835882 22122407 14 15647063672345513918 221357 26 18202844374998742656 23516275 100 18054210293002801088 23559900 14 14404604580560686219 23576562 1 18053359258543664223 249057 25 18187916228387556346 283562 15 18342453704273246819 4098825 35 18059022666438769398 4258327 124 16660940992523368870 46194498 28 17346023580929689688 469060 322 17313390006470300972 54039377 194 13973696040193022252 563151 74 14562520796149981592 57527585 21 18126544766158384517 6058803 2 17975401422321792027 6608658 132 18335420149517339412 7237137 82 18130504145857747881 7808743 9 18195810669787143752 9953998 17 10809344486376678332 > 596.49 17.16 3.12 2.01 25.12 3.9 0.01 3.08 -10.62 -3.81 1.35 0.12 -0.59 -2.46 > 1301.475 > 328.8 > 2 5 10 $$$$