71152239 -OEChem-04242421053D 52 53 0 1 0 0 0 0 0999 V2000 2.2162 -0.0607 2.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.7581 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5915 1.4823 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 -0.0624 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 0.1909 0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1772 0.9275 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 0.9053 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 0.3787 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 0.2875 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0269 -1.2889 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 1.1497 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 0.6071 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 0.6290 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -2.2027 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.7317 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 0.7604 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 1.3231 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 1.8274 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.3211 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -3.5595 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -3.0885 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -4.0023 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 2.1197 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -0.0290 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5916 0.8088 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.1914 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 0.2831 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 0.8606 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.9933 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 1.9528 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.9456 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 0.4421 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -0.6730 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -0.8052 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 2.2104 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 1.0940 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1931 0.7245 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 -0.4463 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -1.8734 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -1.0549 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 2.3978 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1742 1.1714 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 2.5804 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -1.2749 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -4.2712 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -3.4332 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -5.0585 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 3.0718 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 -0.7514 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.2504 3.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 1.4194 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4765 1.1776 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 52 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 40 1 0 0 0 0 17 25 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 26 51 1 0 0 0 0 M END > 71152239 > 1 > 1 63 128 99 184 35 194 57 135 118 96 89 48 197 206 190 154 199 155 14 214 90 81 108 110 125 240 236 39 133 203 40 163 66 156 176 183 220 113 212 146 129 88 226 67 211 242 193 29 139 202 47 6 143 229 227 83 141 142 130 228 160 26 230 186 238 18 244 182 54 178 152 218 7 94 68 72 109 173 225 64 166 77 34 43 162 222 161 150 145 4 223 69 10 70 12 243 103 170 234 241 215 41 102 22 175 231 239 8 19 245 216 180 149 51 189 44 213 73 124 53 100 132 122 217 140 28 120 91 117 147 169 235 219 105 11 144 207 50 200 164 126 115 45 9 93 106 196 116 107 30 56 209 87 171 131 232 85 153 205 185 123 24 74 97 174 204 15 192 148 86 13 33 159 136 167 119 65 188 112 157 38 210 37 98 134 114 61 76 208 84 36 191 201 58 31 138 25 158 71 55 95 121 5 32 92 2 237 177 127 101 187 17 79 27 20 3 49 233 52 181 59 23 82 75 21 246 151 224 195 60 168 179 137 198 165 62 172 16 78 104 46 42 80 221 111 > 33 1 -0.65 10 -0.14 12 -0.14 14 -0.15 15 -0.15 16 0.66 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.66 26 -0.15 3 -0.65 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.5 51 0.15 52 0.5 9 0.2 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 16 anion 3 3 4 25 anion 6 10 14 15 20 21 22 rings 6 12 18 19 23 24 26 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 043DB26F00000001 > 56.9948 > 40.714 > 107951 10 18041290945428762706 10906281 52 18114471080861744217 11719270 70 18409443662156462755 11991303 11 18334860571124113503 12106331 60 18045219603802234011 12516196 113 9223230741363849501 12714826 92 17843140340247077790 12730499 353 18343302548751216939 12788726 201 17829039158669929626 13257819 37 18337121132454311054 13540713 4 17700973512349954602 13692114 37 18059839693551565255 14118638 360 18200027336673852821 17980427 23 17240770635574696975 20505436 4 17749106742632199722 21344244 246 18058177116022036678 21521239 73 17632302224509089374 21781051 124 18410296925559922539 22956985 138 17757538664666146091 23559900 14 18129666430516007488 249057 3 18335427881186212900 27425 322 17386300903705084182 57359948 33 17896877652694999293 57527295 17 16628865897509755980 59755656 215 18201720622432960813 9658208 31 18200866395881375467 > 511.59 17.71 3.33 1.75 36.47 4.78 1.22 -15.33 -6.44 -0.24 -0.88 -2.6 -0.37 0.31 > 1057.126 > 290.1 > 2 5 10 $$$$