60552446 -OEChem-03292404403D 70 73 0 1 0 0 0 0 0999 V2000 -2.4198 -3.3188 0.0693 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -3.6354 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 2.8928 1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 2.3988 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 0.9704 -1.7408 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6403 -1.5196 1.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -1.7977 1.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 0.6932 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 0.3637 -3.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -0.4581 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -0.0071 -4.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -0.8272 -2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -1.1452 -4.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 1.2285 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 2.1072 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 1.5178 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 0.4938 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.8335 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -0.9221 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.7854 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 3.1249 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 2.1009 2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -2.8451 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -3.2115 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -3.0226 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -3.9737 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -1.8388 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -0.7429 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 0.5631 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -0.9907 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 1.6215 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 1.3739 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 0.0677 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 3.0599 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 2.0595 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 1.5795 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 1.2143 -4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.4657 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -1.3433 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.1938 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -0.2983 -5.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.8714 -4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 0.0022 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -1.6934 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -1.3383 -4.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -2.0640 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 0.3970 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 2.0721 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.3396 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 3.0152 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 1.8961 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 3.6433 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -1.0219 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -1.5375 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -0.0009 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 4.1493 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 2.3281 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.9461 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -2.6265 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -4.2602 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -4.9887 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 0.7070 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -1.9844 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -0.1991 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 2.5597 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 2.7559 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 4.1310 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5811 2.9939 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 1.4297 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0836 1.6155 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 23 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 33 2 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 60552446 > 1.4 > 1 157 61 30 115 114 99 156 53 2 120 103 133 155 82 16 80 3 83 11 90 149 143 118 148 45 117 152 44 136 70 5 88 19 15 81 102 73 33 140 94 55 121 23 75 87 46 161 27 154 72 112 58 146 42 29 20 127 84 150 91 96 76 138 54 79 95 60 134 66 4 67 106 131 137 24 128 100 59 22 48 18 97 6 63 159 38 71 34 85 86 111 14 119 104 89 10 50 17 52 92 43 116 158 105 25 36 142 109 31 57 7 93 110 39 144 65 98 41 126 164 28 12 124 51 37 163 141 56 69 113 62 122 77 129 162 78 139 64 108 160 132 21 151 130 125 32 68 74 13 101 26 40 147 153 9 145 135 107 49 47 35 123 8 > 39 1 -0.08 14 0.41 15 0.27 16 -0.14 17 -0.14 18 -0.15 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.24 25 0.05 26 -0.11 27 0.33 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.28 35 0.28 4 -0.36 5 -0.81 52 0.15 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.73 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.57 8 0.27 > 12.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 25 26 27 rings 6 16 17 18 20 21 22 rings 6 28 29 30 31 32 33 rings 6 8 9 10 11 12 13 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039BF4FE00000001 > 96.3198 > 50.752 > 11421498 54 17055522807613911750 11513181 2 18200590302557222191 11582403 64 17846493785648884394 12107698 1 17988362546951961682 12128747 34 18342190972655284822 12422481 6 17240469308583507693 12633257 1 16950837132795971570 12788726 201 17539711495688652275 13965767 371 17968362512158176954 14468879 13 17703523184929912429 14840074 17 16733273464367741278 15444296 8 17483100936557475455 15840311 113 18264486197034770361 20587220 17 18198042721415015821 20764821 26 17977663431040624841 21133410 90 16683143675051389822 21756936 100 17768242776452688536 21792965 11 16456027441274396573 23559900 14 18127717992162324509 245318 6 17968394402289972399 44802255 64 17273421797476808668 4616759 239 13786252795948082548 469060 322 16661467645080553890 550186 7 17913503612319921580 57359948 33 16412375258248046425 5951187 136 17844258328281070049 7064713 232 18115584993050328322 > 691.58 11.11 4.73 3.95 7.1 2.39 -7.86 -10.92 7.24 0.66 3.3 -2.62 0.29 -0.28 > 1456.015 > 392.6 > 2 5 10 $$$$