2810843 -OEChem-09182619043D 45 47 0 0 0 0 0 0 0999 V2000 3.4510 0.4335 -1.2545 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 1.9811 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -0.4504 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 1.2390 -2.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -2.8889 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 1.3286 -2.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.4452 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -1.9021 0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.1200 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -0.1111 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 2.7481 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 3.1293 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -0.5400 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.1048 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -1.5041 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -0.3613 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -2.2783 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -1.1151 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -2.0985 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.1125 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 0.9454 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 0.0615 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 0.4074 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.6495 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.4765 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 0.5093 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 0.0501 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 3.5058 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 2.7100 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 3.2497 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 4.1008 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 1.3669 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 2.4809 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 1.1448 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 0.3758 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -0.9194 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -2.6623 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 1.5285 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.4895 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -1.3422 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -1.0317 3.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -0.7726 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -1.0249 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 0.5769 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 0.2640 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 26 2 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 2810843 > 1.2 > 1 67 42 88 235 316 228 7 321 237 87 165 135 183 4 138 221 52 98 63 6 230 78 84 112 277 246 61 203 294 109 287 134 8 225 217 208 244 194 49 190 239 204 45 186 13 145 2 120 128 12 317 295 111 92 132 179 54 174 153 22 143 291 62 115 103 308 152 9 302 64 286 118 122 48 303 315 195 207 169 290 89 113 58 29 51 310 66 219 293 278 33 300 318 301 213 116 166 47 206 119 100 227 131 99 191 30 215 271 69 21 60 263 96 238 260 93 240 175 129 18 205 102 57 320 37 249 279 289 85 180 226 105 209 68 127 222 236 312 282 34 231 297 43 123 95 65 196 74 242 254 311 198 319 17 305 76 80 56 36 284 32 212 97 139 10 296 324 229 149 77 163 15 187 262 114 283 172 276 281 253 171 193 150 156 73 106 181 137 288 14 108 256 306 274 107 185 104 121 265 272 91 201 24 40 53 162 211 177 178 16 189 44 232 309 251 214 247 202 292 159 168 158 245 298 141 184 250 182 233 41 86 19 267 72 210 90 252 155 176 28 27 142 147 126 160 130 170 161 307 31 216 273 140 117 275 46 50 200 270 5 75 188 70 255 167 220 25 164 234 35 223 148 20 39 258 173 151 59 124 266 280 26 71 3 264 79 304 314 218 197 94 261 268 285 243 154 101 133 313 23 83 157 82 299 241 192 259 269 55 322 125 146 144 11 81 38 224 257 323 136 199 110 248 > 35 1 1.45 10 -0.55 11 0.36 13 -0.01 14 0.28 15 0.29 16 -0.15 17 0.29 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.65 32 0.42 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.37 5 0.24 6 -0.57 7 -0.91 8 -0.41 9 -0.41 > 9 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 5 8 9 15 17 rings 6 13 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AE3DB00000001 > 60.2542 > 56.017 > 10366900 7 18187647972592292693 11370993 70 17530973487745847203 11578080 2 17823442443063769585 12035759 4 17846775239182244751 12156800 1 14399784420463157480 12592029 89 18196914751597388353 12596599 1 16557929830479951812 12788726 201 17770793316462930121 133893 2 18272370884505535657 13583140 156 18261111902258307859 14251757 17 17772464840303061671 14251764 3 18188488089944662869 15664445 248 14403755796517733323 17492 54 18059860618204456532 17980427 23 18050560742756254506 20600515 1 17057200498621307638 20691752 17 17612890591787430755 22393880 68 18272360988990569429 23557571 272 17095817598168576025 23559900 14 17458346295108051126 23566358 2 17628914818315309951 238 59 18413387648424025545 35225 105 17754751742434514834 469060 322 17682129016594828643 495365 180 17968087599706858263 6287921 2 14188701148804510379 6669772 16 18198328753494160192 > 510.23 7.76 3.13 2.72 6.3 1.08 -0.33 0.24 5.47 -2.77 -1.04 1.32 -0.59 -1.07 > 1071.104 > 287 > 2 5 10 $$$$