56163751 -OEChem-04262410103D 52 54 0 0 0 0 0 0 0999 V2000 -2.7702 0.8785 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 3.0853 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 -1.7789 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 0.2095 -1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 2.6946 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 0.5439 0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 0.8788 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -0.6121 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.8701 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 0.3406 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.3851 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -1.5069 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.0838 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 1.1858 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 2.3722 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -2.1937 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 3.9399 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -1.9873 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 1.0633 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 0.1138 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -1.2164 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 0.6782 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -1.9822 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.0877 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 -1.4179 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.8133 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -2.7893 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 2.5371 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 1.3261 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -0.6689 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 0.7647 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -1.6716 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -0.9306 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 2.1949 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.2728 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7479 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 -2.9017 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 3.7124 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 4.4942 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 4.5642 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.5361 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 1.0954 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 0.2530 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 1.7139 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -3.0294 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0129 0.3513 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -2.0157 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 -3.7809 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 -2.6735 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -3.5861 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -2.9103 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -1.8266 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 56163751 > 1 > 4 155 171 141 156 84 111 137 148 74 41 97 83 19 63 86 44 59 133 1 158 52 35 93 160 96 42 153 167 14 118 25 32 62 24 174 2 123 80 103 98 82 26 116 65 117 78 10 122 101 172 58 88 169 173 150 95 77 130 66 73 69 146 170 127 152 23 159 85 40 135 81 30 53 89 164 144 68 17 46 129 37 108 67 43 163 51 151 94 162 147 12 21 45 7 106 107 56 113 70 131 114 109 168 6 48 11 54 124 165 100 72 125 120 5 33 128 57 136 91 161 157 50 90 132 99 47 75 140 126 34 175 61 87 13 143 15 38 112 49 138 29 139 154 31 105 28 166 39 36 102 119 71 20 104 79 145 115 3 134 60 110 16 18 64 121 55 76 9 142 8 27 149 92 22 > 33 1 -0.36 10 0.26 11 0.23 12 -0.15 13 -0.15 15 0.57 16 -0.15 17 0.3 18 -0.15 19 0.34 2 -0.57 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.36 32 0.15 33 0.15 37 0.15 4 0.05 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 -0.57 7 0.01 8 -0.15 9 0.48 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 6 7 cation 5 4 6 7 8 11 rings 6 20 21 22 23 24 25 rings 6 8 11 12 13 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0358FDA700000004 > 70.1178 > 35.645 > 10622 236 17461144466512639314 11069576 57 18040433253091218282 11578080 2 17968921046907031644 11582403 64 14637414198079811836 11720765 8 13407889486500244000 12166972 35 18113897169708587623 12553582 1 18269292251720967545 12633257 1 18341341032844570229 12788726 201 18341909471217855401 13004483 165 18338220605495959584 13726171 33 18052571951250087436 14117953 113 18268989787608060997 14178342 30 17985269564555531881 14950920 106 13686308954435217479 15003188 33 17458623385129128269 15183329 4 18410576189514491021 15537594 2 18190198908557052953 17349148 13 18130791187586626359 19319366 153 17967814989759151978 20511986 3 18260261984323409068 20600515 1 18060137600777679969 21033648 29 16558753377916650449 21703447 108 17408230830509301839 22113638 7 18342166800115300951 23559900 14 17916595370065740021 238918 7 17845085169377923430 3004659 81 18187081737184074730 339767 52 18335697252122182898 345986 75 17897704514522558802 3680242 22 18411142433343792459 463206 1 18333447647142580131 602551 16 18201159828579417898 653340 110 18055912087222918552 6823239 73 17845105119606072820 8509985 295 18408318904157319095 960060 61 17894352202390575405 > 523.1 12.44 3.73 1.84 9.31 1.91 0.6 -7.29 1.12 -0.38 -0.56 -3.19 0.17 -2.9 > 1110.46 > 293.9 > 2 5 10 $$$$