14536516 -OEChem-05032419343D 59 61 0 1 0 0 0 0 0999 V2000 -2.9217 2.1828 1.3710 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.0546 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -0.0636 -0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -2.9669 0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 0.7406 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -1.3276 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3341 -1.5661 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.9780 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 0.0414 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -1.2542 -2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -3.7313 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -3.0878 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 2.0646 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 1.0350 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 0.9970 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.8129 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 2.0297 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 3.0986 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -5.2050 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -2.5617 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 1.1393 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 3.0800 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -0.7017 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 0.2733 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.9992 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 0.5442 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.5510 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -0.5303 -2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -2.1520 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -1.1361 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -1.2105 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -0.5816 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -2.2472 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.9337 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -3.6801 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -3.3468 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -2.5358 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -4.1197 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 0.4313 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.6076 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 3.9313 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 -5.5927 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -5.4107 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -5.7831 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -1.5129 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -3.1611 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -2.6102 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 1.8988 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 3.8909 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 -1.3814 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 0.3621 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -0.0989 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.3307 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -0.4155 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 0.4061 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 1.5277 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -1.5220 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.3711 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.5252 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 14536516 > 1 > 8 6 43 38 4 20 34 25 30 45 19 15 22 31 36 39 3 41 40 29 12 37 35 32 7 46 21 10 17 23 51 28 33 18 2 49 50 27 5 48 13 16 24 44 11 47 9 26 1 14 42 > 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 6 0.37 7 0.27 8 0.1 9 0.1 > 9.4 > 8 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00DDCF4400000008 > 106.7183 > 40.625 > 10190108 129 18117847831579577203 10693767 8 17846487162935869927 10906281 52 18056199309504947648 1100329 8 18337656599149706938 11007060 377 18272100439068657728 11135609 187 18335419075939188476 11578080 2 17752198397473162589 12035759 4 18343581819787160553 12788726 201 18202007629365154208 13004483 165 17402026922249057211 14787075 74 18335979779445326867 14931854 50 18340216211058922196 15420108 30 17197164871468212721 15775530 1 17404859740168488440 18681886 176 17274811489737274461 19319366 153 18335136458126975215 19591789 44 18122620815248638379 20600515 1 15156404743981135570 21421861 104 18268999674559823625 22393880 68 18271799121358707701 23558518 356 17692230251214156261 23559900 14 17845370119342086712 25147074 1 18058723599561052017 3004659 81 18342740749870636908 3380486 77 16176991061137110969 3383291 50 18340204214941503178 3759504 43 18046619272843732621 404807 14 15692417251243653590 4058900 60 18114182991128573169 437795 51 18262817215176772939 474144 1 18263914467224372890 59755656 215 18131357375608065061 6138700 20 18273219673080086308 90316 7 17331392078808427411 9709674 26 18056766644461352284 > 559.26 9.74 5.03 1.89 2.11 5.02 -0.61 -3.26 -5.91 -2.99 3.8 -1.13 0.79 -1.76 > 1160.483 > 320.8 > 2 5 10 $$$$