60059974 -OEChem-04232421463D 54 57 0 0 0 0 0 0 0999 V2000 -2.5956 1.8367 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -3.8244 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 0.2945 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6124 2.4106 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 0.4775 -0.6369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -3.2392 -0.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -1.4874 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -1.6972 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.1486 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -2.5974 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -0.4699 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -3.7849 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -3.0094 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 0.5816 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -3.9985 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 0.0240 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 1.8337 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.3338 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 1.3616 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 2.2808 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -3.3992 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.7287 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 0.7100 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 0.8604 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 1.5348 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 3.4444 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 1.4254 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 2.7926 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 0.5232 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4274 1.2019 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -2.9377 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -2.2617 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -3.6353 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -4.6963 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -0.1228 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.2444 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -5.0000 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -0.6934 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 2.5045 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 3.3255 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 3.2498 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -0.3544 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 0.1807 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 0.2816 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -2.8890 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -3.4730 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 2.1607 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1705 2.2304 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 4.5087 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 0.9179 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 3.3496 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -0.0904 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -0.1275 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2961 0.7281 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 30 1 0 0 0 0 3 54 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 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 M END > 60059974 > 1 > 1 18 32 66 24 40 45 17 64 29 65 28 69 44 47 33 54 57 48 67 63 73 42 41 30 55 75 49 59 8 50 74 62 19 71 14 37 20 68 38 21 61 15 23 72 70 22 34 26 31 36 27 56 53 39 46 52 5 51 11 13 4 25 10 6 3 35 9 7 2 12 60 58 16 43 > 41 1 -0.36 10 0.18 11 -0.2 12 0.14 13 0.06 14 0.32 15 -0.29 16 -0.11 17 -0.18 18 0.08 19 -0.14 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.65 30 0.66 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.37 46 0.37 49 0.15 5 0.33 50 0.15 51 0.15 54 0.5 6 -0.8 7 -0.18 8 -0.05 9 -0.33 > 8.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 3 4 30 anion 5 5 7 8 9 11 rings 6 19 22 23 26 27 28 rings 6 5 11 16 17 18 20 rings 6 7 8 10 12 13 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0394714600000001 > 74.4253 > 56.068 > 10074138 170 18120073234054087808 10411042 1 17760931736454427398 10906281 52 18337107994201898686 11719270 70 18407760348198040873 12107183 9 18336253593070404472 12422481 6 18114465660169768826 12788726 201 17686631547154533536 13140716 1 17112137898410521122 1361 2 18335989696598516921 13692114 37 18342454850771636758 14461889 52 18334581269748299833 14675020 138 18335698312863047665 14790565 3 18048606111650547532 15775530 1 17391063742889655396 15927050 60 18341330089078444383 16114785 44 17483656164322422744 18681886 176 18052256189676274434 19319366 153 18341888572313051935 20028762 73 18126004858779131919 20511986 3 18201993297333347189 20554085 129 18130213943602424840 20642791 105 18121503723971553665 21049683 118 18267847540981941200 21521721 280 18343028787662318857 22149856 69 18192176870642757817 22224240 67 18341607144117134409 23559900 14 18042425559422568630 335352 9 18337964407150898470 4073 2 18408610279887858017 4340502 62 18411418405860683469 5109719 28 18341621468281758641 5372103 7 14547868764570011000 57634706 280 18059004102809550433 6036956 94 17398672788249646292 7399639 24 18114738223231966749 > 583.95 15.58 5.36 1.1 33.14 5.52 0.1 -17.98 1.98 -3.63 0.89 -1.28 -0.09 1.13 > 1272.906 > 316.2 > 2 5 10 $$$$