3086576 -OEChem-03282417193D 38 40 0 1 0 0 0 0 0999 V2000 0.4319 2.1312 1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -3.3860 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -1.2136 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 0.3423 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -1.4546 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 0.6550 0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6858 1.6964 0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4726 -0.6003 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -1.6103 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 1.3215 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.0605 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -0.1123 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.4960 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -2.1770 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 2.3791 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 0.9115 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 2.1788 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 0.2106 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -0.8366 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 1.1644 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 2.5780 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -0.3115 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -1.1064 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.9719 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -2.4999 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 1.2068 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -1.4605 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 3.3963 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 -1.8413 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 0.7432 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 2.5081 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 3.0258 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -0.2978 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 1.2489 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 0.1979 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.3536 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -1.4968 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 0.0633 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 3086576 > 0.6 > 1 5 4 3 2 > 22 1 -0.68 10 -0.14 11 0.12 12 0.12 13 0.27 14 0.69 15 -0.15 16 -0.15 17 -0.15 2 -0.57 26 0.36 28 0.15 29 0.37 3 -0.48 30 0.15 31 0.4 32 0.15 4 -0.9 5 -0.55 6 0.27 7 0.42 9 0.3 > 2.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 3 13 18 19 hydrophobe 5 3 5 11 12 14 rings 6 10 11 12 15 16 17 rings 7 3 6 7 8 9 10 11 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 002F18F000000001 > 54.8608 > 50.88 > 10764073 3 15399429283630646059 10967382 1 17833808505530260835 11127187 94 18341065042103149494 11582403 64 16330394678230856768 11640471 11 17385730158027233462 12173636 292 18190453857584012085 12714826 92 18336282217982952906 12824470 246 14260766396162748325 13140716 1 18120079835281463651 14115302 16 18335422361272451180 14790565 3 18266747883183832201 15475509 35 13971672985720971277 16752209 62 18334842906038993615 16945 1 18335971017658879921 17357779 13 18197203957325451327 18186145 218 18339651036122731580 20600515 1 17983544478467694352 20645476 183 17968374555024571061 20645477 70 16462193536838102479 20871999 31 18411700980306785029 22182313 1 18049141552786635703 22802520 49 18269273641347865184 2334 1 17759228983820981739 23402539 116 18408594869323569364 23419403 2 17630879598444438392 23526113 38 17988635281696741608 23557571 272 18342460370046470826 23559900 14 18341890767615982536 2748010 2 17977087278568562643 458136 41 17905333931650918953 474 4 16226056556983364996 81228 2 18119515786016841787 84936 31 16915653916090064152 9709674 26 18342460348508396198 9981440 41 16811252066198320252 > 364.33 6.2 2.8 1.38 5.28 1.2 0.07 -0.22 3.14 -2.52 -0.44 1.12 -0.24 0.8 > 781.251 > 199.1 > 2 5 10 $$$$