60590793 -OEChem-05092407583D 50 52 0 1 0 0 0 0 0999 V2000 3.9870 0.4039 -1.2440 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 2.6742 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -2.2062 1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -0.1095 -0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -2.2653 -0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.0707 0.8073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 1.1047 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 -1.0971 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -0.5547 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2285 1.1543 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -0.2930 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -1.9262 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.4976 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 1.1097 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.8524 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.0766 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 1.8195 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.3786 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 2.4314 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -2.7509 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -1.5575 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 2.2634 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -0.8888 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.0373 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.7481 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 1.0369 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 2.0093 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 -1.9378 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 -1.4874 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -0.6946 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 1.7637 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 1.5840 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 -0.6337 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 -0.3850 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -2.7250 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -1.9485 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -2.4403 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 0.8008 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.3869 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 2.0956 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.1838 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -3.3725 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -3.3804 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 2.8352 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 1.2047 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 2.5083 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -1.0872 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 0.6870 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 1.8009 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 0.3661 2.3032 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 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 60590793 > 1 > 1 158 204 185 44 287 151 163 54 279 244 229 289 186 115 207 171 94 131 16 82 180 43 178 182 262 130 190 125 20 270 68 286 278 73 218 108 296 34 290 170 225 276 69 110 119 209 288 35 275 156 85 245 53 2 283 45 138 23 113 37 282 135 93 63 10 247 235 179 266 198 177 124 220 11 142 292 233 112 264 215 136 249 242 89 237 269 41 139 97 42 252 129 219 133 28 8 239 17 167 65 99 118 92 144 143 123 284 206 234 243 201 254 5 214 29 127 236 60 75 175 298 267 111 71 221 162 160 25 157 33 192 4 176 194 291 105 261 47 154 153 227 78 193 174 251 117 210 232 208 19 90 116 263 202 231 152 46 57 285 161 114 187 76 197 212 226 107 277 30 150 184 106 213 52 173 255 191 67 238 203 55 122 100 260 272 265 268 12 211 39 223 101 141 83 189 132 200 91 66 250 62 126 59 294 38 273 102 134 280 169 240 140 155 13 259 188 61 70 121 274 58 159 32 74 253 88 80 128 109 181 27 77 196 241 217 271 120 81 172 222 72 228 56 3 98 199 183 295 7 22 205 166 95 79 164 84 149 48 26 103 137 9 297 257 86 51 15 246 50 256 224 6 145 281 31 248 146 258 49 14 87 40 195 293 147 96 24 104 168 165 64 230 216 21 18 36 148 > 29 1 -0.08 12 0.3 13 -0.14 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.57 19 -0.15 2 -0.36 20 0.24 21 0.05 22 0.28 23 -0.11 24 0.2 25 0.18 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 47 0.15 5 -0.73 6 -0.57 7 0.27 8 0.27 9 0.41 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 5 1 6 21 23 24 rings 5 4 7 8 10 11 rings 6 13 14 15 16 17 19 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039C8AC900000001 > 50.8989 > 40.597 > 10493431 412 18342172293130273194 11112241 14 16986851661954573816 11135609 12 17678199255269175979 11578080 2 17170104847105481967 12035758 1 18260829344817730113 12403814 3 17967808340663961375 12422481 6 18042678399578205136 12467345 10 17703788149941541555 12553582 1 18333167284556643700 12633257 1 18269252699694024264 12788726 201 18201454553451836632 13132413 78 18269000786871905021 13140716 1 18265330801293491939 13402501 40 18410852175016283338 13583140 156 17917137386512363617 14170010 4 18336834100660201001 14787075 74 18260272940574263483 14790565 3 18336559281949519189 14840074 17 17749681795803708444 14955137 171 18200050460049683343 1601671 61 18410015399211980123 17349148 13 9871743611732583655 17492 54 17677916645877578508 1813 80 17676205775346032581 18785283 64 17823719627325771685 20642791 178 18115322200859504605 20691752 17 17823960428519181150 21033648 29 15266494011664136691 21304253 335 18270128907350549581 21330990 113 18335983069237236381 23419403 2 18191004730574498733 23558518 356 17975975689456262083 23559900 14 18128546052913916237 34797466 226 17275108327701245927 350125 39 18410301294464366881 3680242 22 18408040689445557426 537710 114 18335991886736211646 6443956 14 18411423886318321097 70251023 43 17831874451466293867 > 491.66 9.22 3.08 1.69 6.5 0.4 -0.14 -0.04 2.49 -1.1 0.28 -1.08 -0.99 0.34 > 1021.742 > 283.7 > 2 5 10 $$$$