2551569 -OEChem-04262404083D 56 60 0 0 0 0 0 0 0999 V2000 -3.7837 0.1181 -0.0582 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -1.8963 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 1.4437 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.5453 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 0.9299 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 1.7715 -0.9924 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 0.6107 1.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -0.4218 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.7254 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 0.2275 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 1.4486 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.4470 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -0.8919 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -1.3466 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 1.1089 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -2.7430 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -3.0309 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.5510 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -3.7941 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -4.3044 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -5.0864 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -5.3343 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 0.9798 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 1.9263 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 0.8013 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 1.4581 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 1.6722 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 0.9911 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 2.9843 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2685 1.6334 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 3.6265 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1415 2.9511 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -1.1817 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -0.9149 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 2.0875 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 2.5046 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -0.5667 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 0.9416 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 2.3879 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 0.7171 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 0.2820 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -1.1717 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -3.6194 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -4.4887 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -5.9079 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -6.3471 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 0.2624 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 1.7132 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 2.4552 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 0.3979 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 1.5967 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2963 -0.0357 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 3.5198 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2103 1.1074 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 4.6524 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9843 3.4510 -1.1679 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 13 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 2551569 > 1 > 1 82 67 107 40 13 127 113 97 17 125 68 93 52 32 101 37 108 66 121 18 8 63 4 43 126 48 103 59 47 22 7 75 124 122 54 100 80 60 41 11 38 110 112 95 88 33 42 102 57 19 111 92 72 74 12 5 39 26 105 2 51 20 16 36 64 45 87 73 70 85 55 120 104 65 6 115 35 123 30 62 83 90 34 24 96 53 76 3 116 78 86 79 109 61 69 27 10 94 58 23 31 46 114 98 14 25 28 44 119 118 56 29 117 84 106 99 77 89 71 91 21 49 15 81 9 50 > 43 1 -0.46 10 0.37 11 0.37 12 0.71 13 0.05 14 -0.18 15 0.72 17 0.14 18 0.41 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.16 25 0.16 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.3 9 0.3 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 7 acceptor 4 5 6 7 15 cation 5 2 13 14 16 17 rings 6 16 17 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 4 5 8 9 10 11 rings 6 6 7 15 24 25 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0026EF1100000001 > 85.1302 > 45.777 > 10050765 1 18051413169617114544 10190206 1 18341599470007518279 10369192 42 18335699421634776501 11136131 41 18189896405726851723 11146346 60 18336541733905404424 11297750 10 17555449892702562019 11443803 9 18333726936302300539 11719270 70 18339074874992150777 12107183 9 18334012826415941060 12144603 126 18040720316638130324 12522641 68 18201998828898186871 13248334 5 17978228262602067643 13540713 5 17825958297408830044 14150023 24 18335699425265124850 14294032 229 18334286587277830861 15439362 3 18339644421604362863 15890870 6 18411136918637848329 20505436 4 18113894970674835042 20554085 129 18059281093913984362 23522609 53 17605288457319605668 2747138 104 8646488484113649764 3411729 13 18188771631080094699 3627633 1 17835518606826506135 3633792 109 18200599081590876000 4017518 198 18272660034615639406 4394409 98 18411142428648470113 5028188 123 18265905825845544276 504843 32 18335985346060799619 563151 97 18411973664366870087 6058803 2 17754463679009653236 6327066 14 18409730651596641045 6371380 46 18272365399484645592 6669772 16 18271249318178808551 6691757 9 18200605781681744865 9896288 288 18190183566766210531 > 630.73 24.27 6.01 1.02 12.61 10.79 -0.07 -36.65 -0.28 -8.15 1.72 0.65 -0.11 0.2 > 1362.609 > 348 > 2 5 10 $$$$