2747615 -OEChem-09192615373D 42 43 0 0 0 0 0 0 0999 V2000 -3.0882 -0.1530 0.7002 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 1.9655 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 0.3228 -0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -0.9129 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 0.6611 -0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -0.3800 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -0.1897 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 0.5211 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -1.8431 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -0.0535 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.9461 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.7280 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 0.1502 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -0.7732 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.9007 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 1.1940 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 1.0941 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -0.1122 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 -0.6295 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -1.8891 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 0.3448 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 0.3440 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 1.5864 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 0.3195 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -2.5545 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -1.9943 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -2.1197 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -0.1402 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -0.7291 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 0.9694 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -1.6697 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 1.3360 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.3648 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 1.6345 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -0.2642 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 2.0723 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 0.8272 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7569 -1.1235 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 -2.3576 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -2.6499 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -1.3790 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 0.8343 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 2747615 > 0.8 > 1 12 64 44 50 29 46 19 54 3 2 32 43 61 22 49 8 28 24 30 26 58 37 16 48 14 11 63 56 23 35 55 33 13 4 15 62 10 53 18 38 60 9 45 5 34 40 39 51 6 21 25 57 31 59 42 20 7 47 17 36 52 41 27 > 25 1 -0.29 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 0.57 17 0.29 18 0.24 19 -0.3 2 -0.57 20 0.26 21 0.08 3 -0.55 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 38 0.15 4 0.05 42 0.15 5 -0.57 6 0.14 7 -0.14 > 6 > 6 1 2 acceptor 1 3 donor 3 4 5 18 cation 4 6 8 9 10 hydrophobe 5 4 5 18 19 21 rings 6 7 11 12 13 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0029ECDF00000001 > 59.9487 > 30.446 > 10 15 18272078432040705320 10354089 29 14908178651445049746 10613725 11 15285358422835038265 106641 1 16415470580108928866 11315181 36 18187369839822902277 11719270 70 18408319965199175526 11796584 16 17822009813361085483 11963148 33 18342733018660933862 12236239 1 16443063906707986634 12516196 113 17632577154229777945 12616971 3 16917060092430263429 12916748 109 12535351199038700896 13167372 99 12319740258766609946 13533116 47 14261360120247552302 13668630 136 17240485801416576307 13685833 64 18343866628075035883 1420 363 18273216395603255740 14251751 18 18187932823930301187 14251752 14 17095237012741807339 14251764 18 15554444120015123973 14848160 23 18408040719241172803 14849402 71 15410319083415735674 15119646 104 15864338122039421336 15183329 4 14345792747119521803 15716309 27 16774078466677532877 18222031 100 17822014194702422260 19377110 9 16487258746432300163 19489759 90 17894911815702942789 20281389 69 11384113037848937458 20645477 56 9151170939892040377 21150785 3 17240207642634263438 21267235 1 17560523915958419436 21521721 280 17489584602149279666 21623969 137 18131634482423531415 220451 1 16877939426164805481 22079108 93 15410886358501456110 22224240 67 17203601601863251182 23198884 109 16081370769796551555 23402539 116 15863789495822907061 23536379 177 16588022407375480181 23559900 14 18114179791578897837 2916195 48 10952046749732859643 29717793 49 16515688819092721086 3004659 81 17385443232367888636 3009799 131 15502378937204362452 3663271 9 14836409116442473831 4072396 5 12107783043479287988 465052 167 18413390926085231726 5104073 3 17559679425992160410 5758199 1 15985384508087085686 59682541 35 17561075955640270394 59755656 215 18411420583594206110 9862886 166 18187368748584574763 > 415.21 20.52 1.46 1.24 10.32 0.31 0.01 6.64 -0.47 0.43 0.46 -0.17 0.09 1.42 > 857.439 > 243.7 > 2 5 10 $$$$