54639480 -OEChem-04252409433D 64 67 0 1 0 0 0 0 0999 V2000 -1.2899 3.0443 -2.9058 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 0.5962 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 1.8672 2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -0.4745 -2.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 1.8246 1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.5193 0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -2.3680 -1.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 2.2854 -0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 1.4580 1.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5536 1.0547 1.5403 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5890 -0.7958 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3865 -0.4292 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.2753 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 1.4987 2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 -1.5628 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -1.3836 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 1.8767 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -2.4382 -2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -2.3378 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 2.7227 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -3.4299 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -1.1521 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -2.1504 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 -3.3363 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -1.0584 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -2.0535 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 3.0964 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 2.7812 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -2.4012 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -1.6129 1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 3.5286 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.2136 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 3.5872 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -2.3080 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.5196 2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -1.8672 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 2.4628 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.5204 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 -0.9594 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -0.8205 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -2.3426 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.6294 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 -1.1929 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 0.5297 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 2.2396 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 1.5018 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -3.1010 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 1.8982 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -3.4016 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -1.6619 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 2.2698 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -4.3587 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -0.2948 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -4.1970 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -0.1355 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 2.5075 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 -2.7465 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -1.3366 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 3.8193 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 3.2586 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 3.9234 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5907 -2.5784 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -1.1758 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5069 -1.7943 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 54639480 > 1.2 > 1 77 23 57 129 33 113 144 99 116 65 17 29 10 126 123 97 24 87 92 75 51 79 36 73 39 131 148 26 43 134 16 139 83 40 89 107 47 124 84 142 112 96 108 121 90 2 64 133 128 61 145 7 151 69 46 67 100 3 114 147 117 149 127 85 44 41 15 4 76 86 52 109 111 8 18 34 150 56 143 132 66 60 31 103 54 49 95 110 70 45 120 102 48 136 130 5 119 135 37 27 22 98 118 78 91 35 21 30 105 141 9 28 125 74 88 93 115 104 81 72 50 12 42 94 11 152 82 106 59 63 62 122 146 71 20 68 14 140 19 137 6 13 101 138 80 32 25 55 38 58 53 > 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 > 11.8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341BB7800000001 > 87.4651 > 60.955 > 11136257 40 18273496785287870025 11421498 54 17894928333498940682 12156800 1 18041289768174349373 12422481 6 18342192067755628065 12788726 201 17968960667626285367 13135754 10 18260266348094668377 13561361 72 18336836311924721925 13726171 33 18339380590801755340 144659 39 18267285583213457072 14840074 17 18123471850007033376 15276724 80 18193830677522319104 15721738 202 15719688657486261587 15968369 153 18343301470846411669 15968369 26 17544176196071087521 16067690 210 17604735316427714437 20587220 17 16486988245645313243 20764821 26 17988073383957515046 238918 7 18343016705723960499 25223398 141 18335428920019555238 437795 51 17912089348546644045 469060 322 17972634076340819795 508706 21 18337674097099061189 513202 73 18334013882450466843 56638632 10 17273969314921756057 58260988 393 18041285447764303684 > 695.17 11.67 5.4 2.82 4.25 2.74 -0.21 -0.74 6.24 -6.49 -2.17 0.67 0.22 5.61 > 1494.709 > 381.2 > 2 5 10 $$$$