53347956 -OEChem-03272401043D 63 66 0 1 0 0 0 0 0999 V2000 -5.8328 1.9740 -0.3868 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -1.2593 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 1.8566 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.9559 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -1.7882 -0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 0.7471 -1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -0.1888 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 1.9162 -1.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 1.7571 -0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 1.5551 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.0301 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 3.0824 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -2.9674 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.6875 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 3.7364 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 3.2099 2.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -4.2288 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -3.2321 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.1366 -1.7672 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5094 -4.5832 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.9788 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -1.0229 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 1.1683 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 0.9550 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.4997 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 0.4902 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -0.0524 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 0.7191 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -1.3562 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 0.1867 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 -1.8886 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0153 -1.1172 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 1.2811 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 -0.0520 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 1.1970 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 3.4502 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 3.4364 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -2.8437 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 1.3761 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 1.3400 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 4.8235 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 3.5425 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 3.6483 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 3.5286 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -4.1031 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -5.0390 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -3.8835 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -2.3231 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -0.2955 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -5.6659 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -4.1439 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -3.2882 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -4.7478 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -1.5411 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 1.3004 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.3557 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 1.8360 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 0.8925 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -0.5876 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 -1.9865 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 0.7874 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -2.9038 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 -1.5317 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 53347956 > 1.2 > 1 196 113 123 19 29 222 61 64 148 93 111 191 44 91 92 51 195 177 207 42 102 160 69 125 103 41 192 83 169 180 130 139 119 80 67 16 33 31 73 193 89 173 219 153 154 208 149 75 90 72 71 32 120 87 15 81 88 4 101 122 82 212 85 17 108 172 158 183 182 38 211 100 156 112 86 99 22 178 223 133 145 124 215 159 47 97 57 220 117 110 68 189 190 136 18 181 118 43 135 36 217 121 98 62 174 49 37 179 25 155 128 224 2 76 129 27 127 12 74 54 116 95 24 77 7 176 65 56 126 84 66 53 79 20 200 34 96 55 35 210 150 21 23 218 107 10 198 151 5 70 142 137 58 170 143 214 132 60 201 163 166 105 221 39 202 206 78 52 30 45 131 106 13 157 147 152 184 171 63 11 3 175 161 186 144 134 167 46 6 48 59 109 115 104 146 114 94 209 168 197 185 213 50 9 141 204 199 40 138 194 164 162 26 188 140 8 165 203 187 205 216 28 14 > 27 1 -0.19 10 0.3 13 0.3 19 0.36 2 -0.57 22 0.57 23 0.57 25 0.32 26 0.46 27 0.05 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.66 5 -0.73 54 0.37 6 0.58 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.71 8 -0.42 9 -0.23 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 26 cation 5 13 17 18 20 21 rings 5 6 7 8 9 26 rings 6 10 11 12 14 15 16 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E067400000001 > 63.8491 > 40.597 > 11070050 100 18128806616031999072 11443803 9 17242752011668668292 117089 54 17765446343956754471 12596602 18 17703517700689523635 12925494 130 18193270785796517793 131258 43 17771076990900895758 13150687 139 17388006237971740438 13533116 47 18409736123669981639 13583140 156 18267851818263192957 14863182 85 18260263066781637854 15347590 135 18200594838480043729 15475509 35 18410014299484275927 17909252 39 18337393729675514283 18681886 176 17895206553470378420 1979834 28 18261111915380294435 21703447 108 18343299232345855497 21716022 299 18049186396835846470 23559900 14 18114464461852515053 239999 70 18202010936199139772 244849 19 18044913724071663885 3117164 225 18124035616431684281 3178227 256 18341607127859833912 437795 51 18343587361054374358 5104073 3 18343025454789055993 5776283 40 18118707606505976324 653340 110 17907576174709281010 > 609.65 15.08 5.3 2.09 33.5 5.53 0.26 -3.06 4.15 -8.27 2.16 -3.09 -0.99 3.06 > 1288.037 > 342.7 > 2 5 10 $$$$