51865778 -OEChem-03282414133D 63 65 0 1 0 0 0 0 0999 V2000 -2.3392 3.4980 -0.9890 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 3.6029 -0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -1.9041 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.0056 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -1.3019 -0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 1.5369 0.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 2.0255 0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.6554 0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5507 0.8212 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -1.4213 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 -0.8766 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -0.9989 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 -1.1840 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -1.7122 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -2.4948 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.0507 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 2.8873 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -3.1977 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.7535 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 3.3821 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -2.8270 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 3.2043 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 4.1239 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 2.0694 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 1.0166 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.0507 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 0.9654 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -0.9663 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -1.0175 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -0.0517 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -1.7799 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 -1.9854 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.6744 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 1.3504 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 1.0030 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 0.1776 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 -1.4599 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 0.0628 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -1.3418 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 1.0324 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -0.4339 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 -2.1773 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -1.1740 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -1.6521 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -2.7748 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 -1.2590 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -2.7954 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.2334 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -4.0332 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -1.4660 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 2.8699 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 4.4439 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -3.3732 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 5.1017 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 0.1336 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 1.6691 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -0.0328 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.8913 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -0.8543 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -2.6079 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 -1.0850 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -2.1253 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4588 -2.8396 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 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 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 51865778 > 1.2 > 14 129 90 138 175 122 179 121 58 51 152 237 197 100 95 246 132 41 101 198 140 194 212 75 195 189 31 240 208 11 192 104 153 248 236 261 135 55 56 249 120 228 43 210 102 144 46 123 5 217 47 108 81 229 209 18 110 57 33 60 97 109 53 112 64 20 19 94 155 168 200 4 258 145 250 119 161 16 66 54 49 183 10 74 181 63 150 260 127 126 196 139 213 225 27 42 191 3 92 172 82 52 87 165 59 243 167 202 107 38 242 158 205 207 48 166 190 146 141 23 91 36 78 259 199 84 222 226 176 7 85 227 111 25 24 173 114 180 174 8 206 37 40 241 77 238 186 182 117 136 105 131 171 247 69 79 116 201 214 44 188 211 12 262 130 233 160 185 45 61 220 73 151 263 76 80 177 253 187 156 162 86 148 106 34 251 71 203 245 125 70 22 6 215 99 13 255 89 221 118 143 2 32 257 113 244 239 29 26 30 39 154 252 128 218 103 224 1 170 62 115 67 83 21 35 254 223 163 93 256 216 193 149 157 17 159 124 98 231 234 164 28 184 147 88 178 68 232 50 142 15 9 235 133 137 134 72 65 96 169 230 204 219 > 40 1 -0.08 10 -0.14 11 0.27 12 0.27 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.24 21 -0.15 22 0.05 23 -0.11 24 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 4 -0.36 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.41 9 0.3 > 12 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 6 10 15 16 18 19 21 rings 6 25 26 27 28 29 30 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031768B20000000E > 95.8329 > 45.676 > 10032420 55 18187635856547514145 10076449 9 17346610630503732654 10366900 7 18259989262316181883 10670039 82 18338246942842158294 12166972 35 18040155127777022775 12645989 146 18272375260893295566 13383661 66 17846227609472646902 13402501 40 18409444799979794537 1361 2 18122614218569086227 14117953 113 18201436944317271925 14725015 67 18337093618951724801 15264996 44 18200600318984874756 16067689 391 17695927531078595310 19315092 285 17632007676131834505 20028762 73 18202561800030928342 20587220 17 12108323994341531707 20721686 56 18337667628635804584 20764821 26 18335997427428691985 20775530 9 18334301946144561369 21344244 246 18051961822035695623 22393880 68 17982450391646979972 23559900 14 17968093192081396821 392239 28 18410577292640512883 463206 1 18340763840594966165 469060 322 18340778026645293328 508706 21 18337116648423797668 5309563 4 18412258450409684469 > 629.84 13.96 5.03 1.83 1.1 4.89 0.45 -10.39 -2.79 -1.12 0.15 0.22 -1.17 1.19 > 1313.795 > 361.7 > 2 5 10 $$$$