54856162 -OEChem-05052423563D 38 39 0 1 0 0 0 0 0999 V2000 -2.2527 -1.4514 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -3.0176 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 3.1483 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 1.8002 -1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -0.7090 2.8774 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5344 -0.3883 2.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -0.7393 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -0.2277 2.1117 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.8773 -1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0735 -1.9657 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -0.4369 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -3.2168 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -0.0981 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.8526 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.5257 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -1.4507 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.6557 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 1.1283 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 1.9033 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -1.1752 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 0.1144 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 2.0334 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 2.6572 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 1.9348 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -1.1843 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -3.1181 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -3.6024 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -3.9619 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 0.0374 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -2.4738 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 0.1855 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 2.1187 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 2.4034 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.9639 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 0.3279 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 2.6197 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 3.7297 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 3.8708 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 3 38 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 54856162 > 0.8 > 2 65 153 71 209 157 197 206 138 189 160 27 124 64 29 163 286 193 92 221 241 21 78 200 11 9 258 35 283 72 216 4 191 177 94 46 275 237 114 159 26 1 131 57 91 14 204 245 63 118 88 288 61 232 36 107 230 192 8 164 219 19 44 178 54 224 289 201 268 151 66 93 112 110 182 76 175 122 226 13 147 254 236 215 256 139 257 101 212 3 165 42 41 45 67 271 208 247 99 186 173 272 133 169 162 30 25 108 144 240 276 60 77 142 250 155 81 98 284 243 120 280 31 213 48 125 145 52 83 34 146 28 117 187 168 40 277 228 244 179 50 115 266 252 123 119 260 85 207 285 264 149 231 127 79 74 261 176 143 198 47 82 292 141 214 170 121 278 203 109 33 223 196 73 84 154 134 255 10 140 246 24 130 103 273 56 23 259 156 7 16 217 158 174 183 172 128 97 32 225 239 129 37 234 102 49 270 62 180 137 291 282 69 96 235 106 51 220 136 18 210 80 274 262 6 104 181 39 222 202 263 281 53 86 265 227 12 287 253 17 89 199 105 150 126 290 242 5 113 238 211 116 167 248 148 38 190 194 15 161 166 251 75 269 233 135 171 43 68 185 188 249 20 59 22 279 58 229 267 195 184 87 95 152 111 55 100 90 205 132 218 70 > 33 1 -0.36 10 0.57 11 0.12 13 0.08 14 0.09 15 0.13 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.63 29 0.37 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.34 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 24 anion 6 11 14 16 18 20 21 rings 6 13 15 17 19 22 23 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 034509E200000002 > 86.4224 > 55.964 > 10708813 3 18340757166094377982 11370993 70 18057588893958058372 11578080 2 15031135580864824883 11582403 64 17389919203098249069 11640471 11 17416126075283213857 11725454 13 17388801004025797661 12077114 3 18335700520518246924 121448 382 17417799613374135843 12403259 327 17458924621228917785 12403814 3 18340769338327366699 12633257 1 17751106667972679169 128993 33 18053979313195751077 13583140 156 18113620071087143866 18981168 100 17773061728824350887 192875 21 18270100384003323317 20715895 44 18267575824435053877 22749437 52 18201431446242291028 23419403 2 14061751304475313667 23557571 272 16988002845975379934 23559900 14 17561072602288982362 4340502 62 17702404896274889507 469060 322 17035576695532406616 5845 1 9412937711466346015 6992083 37 18410005538056687614 > 448.73 6.73 3.38 1.97 5.24 0.81 -1.18 -2.25 -1.11 -1.12 1.67 -1.59 0.25 -0.84 > 960.942 > 247.2 > 2 5 10 $$$$