68904489 -OEChem-04242422093D 56 59 0 0 0 0 0 0 0999 V2000 1.8882 -1.8933 0.6641 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -0.7476 2.5788 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -2.4279 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 -1.5390 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 2.2456 -0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 2.3637 -1.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -0.3594 -0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -0.8461 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -1.9397 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -0.6334 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -3.2215 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -1.9282 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.9433 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 0.4342 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -1.3219 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 0.3982 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.6315 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -0.4408 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.4577 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -0.0549 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 1.5594 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.7929 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -1.3257 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 0.6034 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 2.7569 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -2.1141 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -0.1208 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 1.7503 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 3.5274 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 3.3365 -2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.5348 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 -2.2238 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 0.0666 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -0.1963 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -3.7816 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -3.8848 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -1.7038 -3.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -2.3575 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -2.5658 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -3.8761 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 0.5252 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 1.7190 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 1.5310 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 3.7257 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.5362 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.6614 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 3.6612 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -2.1006 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -3.1539 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 0.2036 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 0.0946 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 3.9879 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 4.1889 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 2.8909 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 2.6554 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 4.2930 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 68904489 > 1 > 1 44 59 45 79 58 13 65 69 40 56 26 80 48 77 21 74 18 37 63 46 75 67 54 52 20 68 24 64 49 4 33 22 53 38 9 31 55 60 66 61 42 39 25 50 83 19 81 70 27 72 76 82 51 12 28 35 16 15 34 17 6 23 14 62 8 36 3 11 47 73 29 2 10 41 78 71 32 43 5 57 30 7 > 29 1 -0.08 14 -0.14 15 0.57 16 0.19 17 -0.15 18 0.1 19 -0.09 2 -0.19 20 -0.18 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 -0.15 26 0.46 27 0.28 28 0.81 29 0.28 3 -0.57 4 -0.56 41 0.37 42 0.15 43 0.15 44 0.15 47 0.15 5 -0.43 6 -0.57 7 -0.49 8 0.2 > 9 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 18 19 20 23 rings 6 14 16 17 21 22 25 rings 6 4 20 23 24 26 27 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041B662900000001 > 77.949 > 40.661 > 11014199 57 18263648518580804266 11552529 35 18059844069848055830 11578080 2 18057012852976675872 11582403 64 15265078862642052504 12107183 9 17910110214452223218 12422481 6 18194684761838511738 12553582 1 18187372013049623174 12633257 1 17605585208751163681 12788726 201 18057616549769649935 13009979 54 18271246126669499050 13140716 1 18261121750787350120 13965767 371 17981622467332333400 14068700 675 18128798915013335735 14142880 1 18340765940997400133 14294032 229 17775292621554890849 14468879 13 14332577648420359201 14856354 85 17605866662479988122 15238133 3 17533519840695867596 15420108 30 17981886337760356393 15484559 13 15590166892008782204 17349148 13 18339917233837655170 192875 21 18266451194983650454 19319366 153 17114383096326151567 20775438 99 16112001234954045135 21133410 90 17916847115738361309 2132832 1 18269825578999825705 23557571 272 16415489275959143683 23559900 14 17973145516134450727 23598288 3 18129954497892588015 57527295 17 17024281120591292843 6992083 37 18411423877786057989 7471813 234 18127116696508392398 > 585.5 9.89 4.19 2.3 14.62 1.32 -0.1 -3.25 2.79 -3.51 -1.68 -2.49 0.76 -3.75 > 1252.381 > 325.6 > 2 5 10 $$$$