53383226 -OEChem-05072412443D 56 59 0 1 0 0 0 0 0999 V2000 5.7030 -0.0099 -1.9926 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 -0.2695 0.0827 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 1.7100 -0.8169 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -1.9330 -1.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 0.4687 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 0.2482 -2.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.2322 1.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -4.3930 1.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -0.7325 -0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3446 0.3264 -2.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -0.8977 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.9240 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.2823 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 -2.0237 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 2.0251 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 1.7358 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 0.0292 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -0.7038 -4.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.0972 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 0.4807 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 2.7382 2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -2.6740 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -2.5567 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 1.2022 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.2881 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 1.7272 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 2.3112 2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -3.8450 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -3.7328 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.1092 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 1.5483 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7393 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 0.5481 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.4706 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 1.0481 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 1.8348 -4.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 1.9779 -4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 2.4926 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.1466 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 0.7298 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -0.9853 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -0.6013 -4.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -0.5676 -4.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.7375 -3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -0.3960 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 3.6009 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -2.2903 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -2.0930 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 0.8879 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.2090 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 2.3599 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 2.8505 3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -4.3905 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 -4.1902 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -0.5253 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 2.0429 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 28 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 19 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 M END > 53383226 > 1 > 1 12 9 6 7 11 4 10 13 5 14 3 15 2 8 > 43 1 -0.34 10 0.3 11 0.57 12 -0.15 13 0.13 14 -0.14 15 0.23 19 0.05 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 1.16 35 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.57 8 -0.62 9 0.46 > 7 > 9 1 4 acceptor 1 6 donor 1 8 acceptor 3 5 7 13 cation 4 10 16 17 18 hydrophobe 5 5 7 12 13 15 rings 6 12 15 20 21 24 27 rings 6 19 25 26 30 31 32 rings 6 8 14 22 23 28 29 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E903A00000001 > 86.423 > 45.778 > 105312 117 17894901949820335406 107951 10 18196682659985952258 11135926 11 18334301951431032646 11443803 9 17560242388893988753 11445158 3 17825133590420657661 11578080 2 17679309572792146165 12035759 4 17845068732954208293 12082328 90 14562533986558555830 12156800 1 16178000365318719979 12160290 23 18048022253897004562 12788726 201 17981913009095678243 133893 2 18047736110269432107 13911987 19 18186800279218500037 13947920 75 17203317880381358677 140371 6 17483092122804523209 14114206 34 18272643567378612553 14468879 13 17168413862150683735 14713325 29 17603578656155073607 14747281 78 16518770603665839982 15131766 46 17609241269497821276 15163728 17 17604977144323920039 15361156 5 17844554196347388964 15420108 30 17485372166576289385 15775530 1 16827807480868725387 17980427 26 18049454642870172795 18603816 31 17702677527919271366 18915476 22 17969215634423293995 21033648 144 18189619522276064772 23536364 44 18200859790706919207 23559900 14 17346047688834660632 3411729 13 17767993955579294225 4015057 19 17845365725748480408 44802255 64 17603585262025966246 497634 4 17972337358224515108 5080951 261 17969219122306004232 59755656 520 18337402585876972730 6691757 9 18337940256665753418 > 631.51 9.95 3.96 3.57 15.62 4.44 3.02 -5.55 5.84 -0.74 -3.6 -5.77 -0.58 -2.58 > 1384.896 > 344.2 > 2 5 10 $$$$