53393832 -OEChem-05102407053D 71 74 0 0 0 0 0 0 0999 V2000 3.8482 -0.2296 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 1.7491 0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5196 -1.6200 1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3754 -0.0114 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.3435 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -1.2056 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -0.7284 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -0.2359 -0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -1.5226 1.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -1.5676 1.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -2.0341 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 2.6496 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 -1.7714 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -3.5202 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 2.8344 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 3.7472 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -2.9994 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 -4.1536 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 4.2283 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 5.1396 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 5.3207 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.4651 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.3449 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 0.9870 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -1.3243 -2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -0.4087 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.7896 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -0.5915 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -1.2065 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 0.2156 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6164 -1.0142 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.4076 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.2072 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 -2.4285 2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7303 0.8276 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -1.8740 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 2.7361 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -0.8485 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 -1.6955 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -3.7452 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -3.9582 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 2.6855 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 2.0965 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 3.6344 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 3.6891 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 -3.1684 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 -2.8801 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 -4.8298 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 -4.7426 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 4.3370 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 4.3498 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 5.8992 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 5.2994 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 6.3032 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 5.3030 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -0.2211 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0675 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -0.3536 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.5890 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -2.0709 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -0.5138 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -1.1745 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 -1.8260 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 0.7098 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 1.0469 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 -2.8304 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -1.8367 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 -3.2879 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8240 0.8719 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 0.4033 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3749 1.8535 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 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 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 53393832 > 1.2 > 6 98 30 83 198 32 173 42 165 166 48 118 138 143 76 154 160 158 24 142 177 192 181 92 122 85 27 116 35 72 175 155 13 117 178 78 171 164 99 125 50 25 66 199 95 179 126 43 91 41 141 172 104 180 64 106 167 145 101 109 123 140 71 31 137 190 34 170 131 128 146 21 196 93 60 110 69 8 112 77 84 111 45 51 163 102 75 119 54 89 147 195 15 113 159 139 168 97 28 39 200 136 38 26 176 169 144 90 153 9 17 19 37 161 103 132 194 44 197 129 73 23 96 124 115 114 16 7 40 152 150 107 57 62 185 36 183 108 130 191 79 29 184 157 74 149 189 67 186 59 63 162 70 46 65 127 14 105 156 133 174 100 193 87 82 49 88 188 1 81 80 56 53 11 86 135 18 148 61 12 182 58 47 68 120 52 5 151 20 121 134 4 55 10 33 2 22 187 94 3 > 29 1 -0.57 10 -0.23 11 0.3 12 0.3 2 -0.57 22 0.36 23 0.57 24 0.57 25 0.3 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 5 -0.66 6 -0.66 63 0.15 64 0.15 65 0.15 7 0.58 8 -0.71 9 -0.42 > 13.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 8 10 27 cation 5 11 13 14 17 18 rings 5 7 8 9 10 27 rings 6 12 15 16 19 20 21 rings 6 28 29 30 31 32 33 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032EB9A800000006 > 101.4038 > 45.678 > 10411042 1 18339642231793033708 10554248 39 17917430977839418445 10864689 126 18187075132363150573 11273773 46 18187368675365110531 11297750 10 18337662036979619900 11331351 85 18130216078396407472 11456790 92 18338249175982117561 11720765 8 18412261757619262328 12166972 35 18202002122725937744 12342043 65 18187083966192863661 12758862 56 18335415751581897338 12841400 136 18410855439149405357 13008946 282 17417522627002695872 13533116 47 18340491165563178881 13782708 43 18262244438538904667 13878862 14 18269822263786993701 14068700 675 18060138700462919736 14400156 413 18334572478035680652 14400156 96 17416665008217548368 15183329 4 17749390321547026407 15351339 4 17750511763789928922 15419008 47 18041555845493026436 15439362 3 18194962075055761688 16096371 109 17985820660832130040 16664035 1 18411698760246497072 19301679 30 18126003763915808430 21033648 29 18041553771894376449 21130935 74 18265905842535108379 21133410 58 18412538803841593758 2132832 1 17917722287695384920 21814621 53 18261114127763206113 23081809 10 16702033023682243057 23559900 14 18334575793021600532 249057 25 17561372798848528409 3004659 81 17676209036065012374 3103668 31 17971467408009091517 32027 91 18410855485993346375 4144715 1 17896888849495176889 4403749 210 9438528312332563630 44317340 157 18339644572360241013 508180 173 18187083910279551056 5219985 9 18342176627606654756 6697151 62 18339061736064576614 9962374 69 18272361018659948319 > 666.92 25.18 5.89 1.6 32.57 8.45 -0.15 -25.14 2.49 -14.9 -2.22 1.79 0.12 3.83 > 1399.726 > 375.8 > 2 5 10 $$$$