51880868 -OEChem-04242403563D 46 49 0 1 0 0 0 0 0999 V2000 1.1484 -3.1868 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -4.2416 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 0.5818 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 0.2286 -0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 2.6191 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 1.7840 0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 3.5917 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 3.3985 -1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 2.4717 0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3315 -1.1842 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -2.0082 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 1.0042 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -2.9282 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -2.1590 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 3.3201 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -3.5305 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -2.6238 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -3.3972 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 2.3121 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 1.7930 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -4.0192 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.4822 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 2.5983 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 0.7824 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -0.0232 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 2.0930 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 0.2416 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 2.8431 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -1.4218 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -1.4057 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 0.6687 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -1.6894 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 3.2485 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 4.3740 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.9935 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 -2.5026 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -3.8731 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -3.5408 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -4.9887 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.1717 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 3.6245 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -1.0471 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 2.7298 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1756 -0.2229 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 1.0345 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -0.5071 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 51880868 > 0.8 > 1 204 139 79 212 274 143 51 184 185 266 146 268 11 93 244 26 168 21 47 127 8 157 242 117 227 277 234 190 3 116 145 112 180 9 216 256 236 54 225 89 97 4 262 182 264 5 76 205 165 241 27 159 152 162 75 78 132 105 134 243 87 147 2 222 16 17 186 273 108 149 14 124 136 33 48 215 46 119 121 228 267 64 207 125 226 158 219 66 23 120 103 232 160 270 86 42 61 18 137 10 188 31 126 90 239 201 41 202 144 91 213 148 263 238 15 88 118 56 101 193 107 179 254 142 55 52 235 275 240 196 257 172 100 92 250 272 122 153 113 169 197 43 35 96 81 187 53 174 19 156 32 217 194 72 73 181 57 109 161 110 98 208 209 13 224 233 38 166 260 123 28 248 94 218 154 45 198 164 95 230 130 199 251 261 203 44 12 65 30 58 24 69 80 271 195 155 135 70 237 36 63 133 176 25 259 269 220 106 252 177 34 68 22 210 37 20 82 206 247 49 211 249 39 104 255 200 189 60 6 131 192 59 245 84 114 231 178 183 102 62 265 246 141 151 129 67 253 171 85 175 7 74 167 50 276 40 229 77 99 223 170 221 71 83 128 140 214 150 111 29 258 173 138 163 191 115 > 34 1 -0.36 10 0.44 11 -0.14 12 0.57 13 0.08 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.46 2 -0.36 20 0.05 21 0.56 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.32 > 6.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 19 cation 5 1 2 13 16 21 rings 5 5 6 7 8 19 rings 6 11 13 14 16 17 18 rings 6 20 22 23 24 25 26 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317A3A400000001 > 55.7476 > 45.827 > 11014199 57 17330274382415973730 11513181 2 17988357079396038318 12038231 1 18266175041629713942 12553582 1 17547008993053206742 12788726 201 18199192977896706109 13122387 1 18411136960906487222 13140716 1 18196378232935977537 138480 1 17546446674233144034 14081887 123 17767950297046851800 14251757 5 18048612704979059796 14279260 333 17895462731622277250 14363568 33 17619080433960319185 14647877 51 18125159330195028054 14725015 67 18266731579482045899 14866123 147 18410285896716837418 16120349 306 18339631270382451736 16719943 64 18409722989522983450 20764821 26 17616241490779629526 21344244 246 18266442249616650525 22113638 7 18050835912625892527 238918 7 18273497884098306374 3027735 51 18341321254361832117 338550 245 18336549314168740414 5265222 85 18337967756761808364 532947 4 18122342381140752997 57091435 65 18120938300264851282 > 513.13 7.79 6.61 1.17 9.26 2.56 -0.02 -2.62 -1.67 -3.13 0.03 -0.64 0.24 -0.73 > 1118.002 > 281.1 > 2 5 10 $$$$