51625383 -OEChem-04232417213D 62 65 0 1 0 0 0 0 0999 V2000 -3.4534 2.2491 2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 1.3031 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 1.1818 1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -1.9628 -0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -4.1875 1.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 0.9902 -2.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -0.9013 -2.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 1.0153 -3.5567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -0.1443 -4.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 -2.4039 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -2.2528 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -0.5391 -0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2708 -3.8963 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -3.7455 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -0.0427 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.1804 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -5.6117 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 0.8864 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -0.5168 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0981 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 1.3416 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 -0.0618 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3955 0.8675 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 1.8544 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.9457 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 1.5372 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 1.7200 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 1.3115 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 1.4029 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 2.6825 2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 0.7690 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 1.2907 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.0109 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -1.8279 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -2.2813 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -2.0114 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.6668 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.1700 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -4.4865 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -4.3253 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -3.9084 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -6.2351 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -5.9267 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -5.8168 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 1.2184 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -1.2447 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 2.3179 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 2.9821 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 -0.4744 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 2.1947 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 1.4700 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.8074 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.0663 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 1.8563 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 3.2125 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 3.4022 3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6358 1.0455 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -0.3126 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 1.2246 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 1.0835 3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 0.5389 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 2.3073 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 51625383 > 1 > 1 171 27 220 238 77 50 158 104 229 286 85 203 280 143 110 249 195 120 31 183 39 78 47 169 81 288 98 236 221 53 268 269 177 284 89 285 260 209 196 201 13 213 185 83 121 127 182 37 174 108 262 55 167 67 178 54 103 116 56 137 231 273 254 208 233 10 100 112 258 198 97 113 49 105 265 8 101 142 149 241 190 75 63 287 275 212 57 270 122 48 115 114 281 261 153 266 26 202 155 34 272 184 146 135 66 188 144 192 200 118 156 251 88 41 46 162 173 28 215 124 197 99 244 278 240 206 242 59 250 40 19 210 247 24 168 257 228 246 79 125 219 132 61 92 74 68 230 207 15 117 180 277 62 71 152 176 138 141 216 22 151 69 186 161 35 256 253 194 45 232 126 65 279 157 29 160 267 136 252 86 145 163 129 139 11 70 58 263 164 84 227 191 199 20 276 91 218 175 239 90 237 128 30 32 165 80 38 166 179 150 6 189 96 42 224 109 72 204 36 234 23 172 243 181 235 12 283 214 211 140 133 51 274 134 102 7 106 245 131 44 147 222 95 159 93 264 223 119 282 217 76 64 33 73 255 94 60 107 9 17 21 14 226 154 225 52 259 271 248 170 187 123 2 130 5 82 205 16 111 193 87 148 3 25 18 4 43 > 38 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 -0.14 16 0.01 17 0.27 18 -0.15 19 -0.15 2 -0.36 20 0.4 21 0.08 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.81 45 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 0.31 7 -0.34 8 -0.42 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 16 cation 5 6 7 8 9 16 rings 6 15 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 4 5 10 11 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313BDA700000001 > 104.5468 > 50.755 > 10764073 3 16517632677914112701 11552529 35 17687174705898648448 11582403 64 17917992788892977748 12160290 23 17690602918508485847 12422481 6 17676753293629171484 12633257 1 18188204411924055604 12788726 201 17691691503185527510 13692114 37 18189906481915807027 14468879 13 17345760827367145284 14739800 52 17917426471917584505 15064986 96 17897984876960080928 17818456 19 17466233341128161147 20567600 347 18059868254782733893 20691752 17 18048913777454308989 20771845 38 17608047019781129602 23419403 2 17681260075727095103 23559900 14 17315380063193816835 35225 105 17540010519885273857 5171179 24 17829316987155387607 59554788 281 18339094768874535793 9981440 41 17632587075303388975 > 611.05 10.09 4.96 3.19 3.19 10.35 -1.97 -9.83 6.28 -2.29 3.43 -1.47 -1.29 -0.96 > 1299.868 > 341.7 > 2 5 10 $$$$