68850711 -OEChem-04242402223D 47 49 0 0 0 0 0 0 0999 V2000 -6.1710 -0.7387 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.2174 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.5395 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -0.1682 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 3.0415 -0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 2.2125 -1.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -1.1187 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -1.1551 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.4896 -1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -1.8551 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -1.2240 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 0.8569 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -0.5240 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -1.8895 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -1.2358 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -1.2602 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 1.3389 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 0.0803 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 1.7408 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -2.7414 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 1.2450 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 2.6713 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.8611 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.4682 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 3.4740 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 -0.6379 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 0.5267 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.5791 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -2.1415 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 0.0451 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -2.3712 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.0260 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -2.4340 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6970 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 0.5813 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 1.4714 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -3.0734 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -3.1532 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -3.1399 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 3.0674 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -1.7895 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 2.3714 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 4.5199 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -1.3707 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2274 0.7003 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 3.0467 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 2.0841 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 25 2 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 68850711 > 0.8 > 16 329 241 202 230 208 194 34 207 157 243 82 98 192 135 254 169 269 147 228 191 129 321 304 17 52 209 287 154 186 253 131 46 31 315 217 14 299 303 279 288 162 59 267 21 204 143 164 328 273 138 137 122 166 163 248 271 222 185 73 168 55 48 238 308 237 74 133 272 188 295 270 50 72 259 139 107 289 112 90 333 319 190 232 189 242 26 7 252 149 94 266 301 268 199 292 68 125 115 313 294 159 297 144 224 40 197 182 334 165 256 234 63 100 158 49 212 213 240 134 89 83 210 181 184 211 42 312 91 136 124 317 332 286 35 326 314 250 176 278 120 93 150 201 260 280 179 255 28 153 75 284 281 249 41 92 235 300 170 15 310 322 305 219 318 277 70 316 44 290 106 13 173 62 245 258 226 77 119 183 20 178 114 141 175 45 285 78 195 109 244 246 97 216 108 302 236 58 105 220 324 145 57 282 231 32 167 87 225 156 37 81 84 71 265 320 116 247 296 221 76 121 174 275 218 88 103 51 80 323 118 123 223 193 10 274 214 43 196 203 227 330 101 200 85 110 172 19 233 257 39 130 177 263 33 79 113 171 9 229 206 264 86 311 56 24 1 291 111 152 102 61 95 127 60 5 36 53 146 331 293 180 6 67 69 160 126 3 18 161 96 325 38 128 142 47 148 251 306 8 23 327 276 187 25 151 132 309 198 30 54 298 262 99 155 29 64 65 2 261 4 117 307 104 239 215 205 27 283 22 66 140 12 11 > 42 1 -0.57 10 -0.15 11 0.09 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.54 17 -0.15 18 0.12 19 0.16 2 -0.57 20 0.06 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.62 6 -0.9 7 0.44 8 -0.14 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 18 21 23 24 26 27 rings 6 5 12 17 19 22 25 rings 6 8 9 10 11 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041A941700000010 > 114.0927 > 45.674 > 100830 39 18410854348264629128 10165383 225 16630813210213041735 10369192 42 16702026391677783677 10391435 84 7853569085669453724 105312 117 16702015366296444180 10670039 82 18343297072325114160 11101153 10 18339641264739947117 11315181 36 12685092574865462255 12107183 9 17904756679129660170 12390115 104 18342747273276424252 12422481 6 18115864106143393796 12596602 18 17894345605178176187 13073987 5 18410290281519893346 13167372 99 18412540995249561050 13785724 45 17762613998526098890 14849402 71 18189338047278384876 14856354 85 18129096895597338223 15163728 17 17631742555826012967 15183329 4 11167947943663063167 15338160 23 18130515150286679601 15419008 145 18261660499386094400 15510800 12 13045952261242438417 15876981 60 18269550710199808023 17844677 252 18339085895498872326 18603816 31 12324516614328475209 19377110 9 18333448742200731322 21236236 1 18412542106680921300 21302155 148 18271811159629844264 21756936 100 18201430372421443422 21796203 349 17761517063752197347 22122407 14 18338526356213565152 22956985 138 17398395712231998155 249057 3 9511466619548457083 25122255 55 12324236119063198000 2838139 119 17703498927192248392 350125 39 18342176687288174409 392239 28 18263658397458928275 397830 11 12757444907540516278 4144715 1 18411427172253353514 4197921 191 18260552264236329292 469060 322 17748827406022026221 5081480 168 15913315914389876890 5104073 3 18262518070256311298 57527585 21 16843312386502945625 57816373 69 7852760948997692124 58260988 521 10231467584941216437 6299153 45 18266735780392468034 6376802 137 17971770002115144987 6700243 42 17339877426509710142 7808743 9 18200592488948185785 9849439 229 17696204608230256041 9996256 80 18335417989301731086 > 523.98 17.26 3.23 1.3 21.86 2.18 -0.14 3.77 4.47 -4.42 0.58 -0.5 0.21 -1.6 > 1132.617 > 284 > 2 5 10 $$$$