11221120 -OEChem-09042104343D 45 46 0 0 0 0 0 0 0999 V2000 -1.8126 -1.8488 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.5837 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 3.2849 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 1.2635 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 1.8700 -0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -1.1581 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 0.3756 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 0.9546 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -0.9986 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.6418 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 1.7953 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 1.2349 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -0.6638 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -1.5199 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 0.7136 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.7087 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 2.5401 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.6042 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -1.2208 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 -1.3798 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -2.6216 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -2.3684 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -3.2413 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -3.1324 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 1.8537 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 0.2540 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 0.7688 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 0.6713 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.6862 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 2.7417 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 2.3098 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -2.5802 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 1.3926 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 0.4959 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 1.3540 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 -1.9588 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2043 -0.4408 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -1.7005 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 -0.9699 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -3.1899 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.7214 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -4.0979 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -3.6124 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -3.4754 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -3.7668 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 42 1 0 0 0 0 M END > 11221120 > 1 > 6 200 326 111 161 325 156 216 146 45 277 103 313 234 244 268 181 336 206 40 166 108 14 99 214 281 140 273 95 191 262 221 75 144 256 41 227 132 67 114 122 324 291 316 119 63 235 287 265 79 290 207 112 292 27 164 274 278 195 237 194 60 303 65 320 327 314 84 117 266 260 251 300 12 147 10 196 334 149 21 82 229 155 2 184 332 185 127 168 174 245 11 87 73 301 259 53 118 167 264 125 217 246 28 177 142 271 298 183 238 62 54 9 58 276 331 72 89 1 218 209 249 69 269 226 208 90 239 232 124 66 242 157 131 104 43 171 222 294 255 4 297 55 236 101 165 59 110 296 212 240 137 192 152 44 51 116 204 3 304 257 335 261 337 319 267 299 68 42 285 258 109 100 286 19 215 88 322 250 22 130 219 220 8 225 248 25 133 305 145 159 231 172 288 199 190 333 187 241 15 317 176 315 163 263 81 77 94 37 254 321 78 203 182 23 52 323 30 74 141 83 24 230 135 151 115 223 61 202 102 162 233 5 76 123 186 180 113 47 170 57 29 328 173 48 210 193 310 270 283 160 56 178 126 148 70 64 31 211 228 205 306 188 213 307 302 309 36 105 284 71 34 121 153 330 197 136 329 289 201 13 7 247 97 107 282 80 32 46 295 280 252 318 275 169 312 198 253 128 50 139 26 279 92 35 39 38 18 189 179 134 158 49 17 293 96 120 154 86 98 91 33 106 85 93 311 143 175 272 129 308 243 20 138 224 150 16 > 33 1 -0.36 10 0.14 11 0.3 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.17 17 0.63 18 0.63 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.28 24 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.62 7 -0.14 8 0.44 9 0.08 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 6 16 20 21 22 24 rings 6 7 9 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00AB388000000006 > 53.8692 > 40.602 > 11135609 12 18264481803008965832 12506688 2 18339914944625309172 12553582 1 18409440406175594404 12596602 18 17203048615695743840 12633257 1 18343581854194631775 13075007 39 18042704930013348547 13402501 40 18260266365037083210 13533116 47 18271236248851263023 13551218 46 18409453622206708467 14863182 85 18262801886718035852 16110190 28 18341891905281402806 1813 80 17167581600599875117 1979834 28 18339641239027795832 20429552 37 18410577254265148217 20775530 9 18340480063579120786 23466295 7 17763471612782876970 3117164 225 18339936926600246529 3737641 26 18413109433849595444 56633871 153 18413672413699398647 6287921 2 18124027090204046858 6669772 16 12325964692638418615 7097593 13 18267866271181642741 > 461.36 11.07 4.36 1.27 3.56 0.87 -0.13 -6.17 -4.55 -3 0.84 0.86 0.14 1.08 > 966.151 > 260 > 2 5 10 $$$$