44457390 -OEChem-04262418363D 70 73 0 1 0 0 0 0 0999 V2000 1.2599 -2.9207 -0.8052 P 0 0 1 0 0 0 0 0 0 0 0 0 5.3648 -0.2578 0.3353 P 0 0 1 0 0 0 0 0 0 0 0 0 3.8794 -2.7840 0.5518 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 0.0323 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 1.5698 -0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 0.3042 -4.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 4.1910 -2.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -0.6958 -3.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 4.9003 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -1.6894 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 0.4583 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -2.2205 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -1.8348 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 0.9237 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 2.9000 0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -3.2704 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 0.0300 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -4.0854 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 0.1778 1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 -1.4676 3.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 0.1006 4.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -4.1938 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -2.8713 2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -0.3671 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 1.8699 0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -0.2679 1.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 1.5055 2.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.8767 -3.5523 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5081 3.7672 -1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6959 -1.0028 -2.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5013 3.7542 -0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3614 -0.6747 -2.6717 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8500 2.2901 -1.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2632 -0.0009 -1.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7294 2.4762 -0.2811 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7260 -1.9814 -2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 1.8418 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.1535 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.1491 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 -1.2327 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 1.0086 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -1.6258 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.4022 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -1.1265 2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 0.6417 3.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.7281 -4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 4.4211 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -2.0253 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 3.7040 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -0.0369 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 2.0078 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 1.0064 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 2.6558 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -2.5542 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -2.6054 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 2.0170 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 2.3879 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 0.3645 -4.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 4.1465 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6059 -0.7265 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 5.6780 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -1.6044 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.8150 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.0945 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.6909 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -2.2991 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -0.2658 3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -4.0521 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 0.9160 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 -4.7858 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 18 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 3 23 2 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 6 58 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 30 1 0 0 0 0 8 60 1 0 0 0 0 9 31 1 0 0 0 0 9 61 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 2 0 0 0 0 15 39 2 0 0 0 0 16 68 1 0 0 0 0 17 69 1 0 0 0 0 20 44 2 0 0 0 0 21 45 2 0 0 0 0 22 70 1 0 0 0 0 24 34 1 0 0 0 0 24 38 1 0 0 0 0 24 40 1 0 0 0 0 25 35 1 0 0 0 0 25 39 1 0 0 0 0 25 41 1 0 0 0 0 26 38 1 0 0 0 0 26 44 1 0 0 0 0 26 64 1 0 0 0 0 27 39 1 0 0 0 0 27 45 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 35 1 0 0 0 0 31 49 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 40 42 2 0 0 0 0 40 62 1 0 0 0 0 41 43 2 0 0 0 0 41 63 1 0 0 0 0 42 44 1 0 0 0 0 42 66 1 0 0 0 0 43 45 1 0 0 0 0 43 67 1 0 0 0 0 M END > 44457390 > 1.8 > 1 93 19 103 6 63 139 9 105 76 85 69 109 18 4 64 131 88 5 107 86 55 137 3 104 77 111 128 148 140 22 96 41 126 47 13 100 98 66 143 2 48 136 134 23 106 46 68 112 122 146 16 141 40 102 94 133 28 65 29 118 62 58 129 15 33 56 116 142 120 54 97 36 114 117 80 39 31 53 8 115 34 145 43 91 113 125 147 89 110 38 108 83 11 60 95 35 132 25 17 119 84 42 127 123 21 92 7 70 52 101 121 51 124 82 138 99 61 37 73 20 57 87 10 59 79 32 90 78 135 130 144 26 24 81 14 12 30 67 75 74 72 27 44 50 45 71 49 > 58 1 1.51 10 -0.55 11 -0.55 12 -0.54 13 -0.54 14 -0.57 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.57 22 -0.77 23 -0.7 24 -0.47 25 -0.47 26 -0.49 27 -0.49 28 0.28 29 0.28 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.58 35 0.58 36 0.28 37 0.28 38 0.69 39 0.69 4 -0.56 40 -0.04 41 -0.04 42 -0.14 43 -0.14 44 0.62 45 0.62 5 -0.56 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.5 69 0.5 7 -0.68 70 0.5 8 -0.68 9 -0.68 > 14 > 26 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 4 28 30 32 34 rings 5 5 29 31 33 35 rings 6 24 26 38 40 42 44 rings 6 25 27 39 41 43 45 rings > 45 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 02A65DAE00000001 > 49.4341 > 132.048 > 11135926 11 18192993953679688532 12422481 6 17772487706566481819 133893 2 18269536369256806279 13642711 20 17822278102977900218 13782708 43 17531249516751584315 14840074 17 17989210325961700370 150020 26 17967810612939363236 15264996 19 17190410979919100263 15297060 5 15265691450154902023 161222 10 16845297197420038250 19319366 153 17916885606770485515 20764821 26 18052815033724765606 469060 322 18127953240205743006 56611832 218 17545031607750148565 581034 39 16845299276147579038 > 800.32 11.02 4.97 4.09 2.41 1.27 0.37 -3.99 1.23 6.23 -1.4 -5.57 -0.42 -1.71 > 1646.288 > 461.6 > 2 5 10 $$$$