54693357 -OEChem-04202411173D 39 41 0 0 0 0 0 0 0999 V2000 -1.8522 0.5041 -2.0067 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 3.3534 -1.0457 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -2.4773 -2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -3.4070 1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -2.2837 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 3.2366 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -1.2240 1.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.5624 -0.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 2.3898 2.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.3235 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -0.7759 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 1.0750 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 1.6531 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -2.1384 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 -3.0151 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 -2.5759 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 3.3071 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 0.7493 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 2.7129 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -0.3798 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.0766 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -1.1816 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 1.8012 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 0.2747 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -0.8542 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -3.0597 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -0.8733 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -4.0718 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 2.7605 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 4.3307 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 1.2500 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.6416 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 1.9330 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 0.5294 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -1.4324 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -3.4371 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -3.8963 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -3.4912 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 -2.4862 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 9 23 3 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 25 2 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 54693357 > 0.8 > 1 47 48 361 379 92 14 158 165 10 8 179 215 20 225 365 161 15 75 63 255 234 151 367 67 262 175 384 62 91 29 45 354 85 87 287 352 390 219 123 159 298 44 258 7 51 363 132 36 299 323 190 213 28 80 3 232 77 266 356 11 95 2 344 35 346 345 260 74 210 318 57 98 111 70 360 374 99 310 382 250 140 197 268 275 256 297 6 118 136 386 284 332 110 317 31 324 320 201 64 185 78 336 172 59 285 291 94 120 388 153 32 157 247 138 304 43 50 16 380 288 107 366 241 5 177 270 89 167 340 55 84 305 169 19 373 315 178 4 283 192 222 112 90 66 217 229 60 350 303 276 79 81 281 364 39 108 264 191 279 314 341 9 13 295 49 93 58 166 144 73 46 154 251 378 12 102 253 104 146 342 220 325 327 282 269 122 353 306 261 173 330 331 308 370 160 309 53 339 321 293 257 195 183 137 124 381 42 147 113 21 351 239 216 23 313 203 130 199 207 188 97 83 244 149 372 189 82 348 300 230 148 357 86 223 170 265 187 114 337 246 371 26 368 206 328 30 180 271 286 96 101 326 280 106 248 322 289 311 17 209 156 211 131 163 135 150 224 129 25 387 164 126 267 273 88 184 307 263 152 139 71 214 134 236 182 233 33 375 37 296 69 333 227 292 22 302 243 202 198 335 194 38 312 18 385 68 218 240 76 141 249 27 338 205 362 274 238 316 359 121 391 193 226 221 334 40 133 109 162 301 343 319 259 237 171 252 347 24 128 208 168 155 100 358 369 376 242 254 196 389 176 349 181 186 142 204 34 41 125 355 377 235 383 52 143 329 117 228 245 200 103 115 145 65 290 294 116 56 174 72 278 54 212 277 105 119 231 127 61 272 > 34 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.12 19 0.57 2 -0.29 20 -0.15 21 -0.15 22 0.08 23 0.54 24 -0.15 25 -0.15 26 0.28 27 0.37 28 0.15 3 -0.53 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 5 -0.36 6 -0.57 7 -0.49 8 -0.55 9 -0.56 > 6 > 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 18 20 21 22 24 25 rings 6 7 10 11 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 03428DED00000001 > 67.9284 > 50.818 > 107951 10 16519915169696366085 10928967 22 17968102993044097946 11370993 144 17630884903045448992 11552529 35 17917135178814205844 11578080 2 17552905636071556385 12156800 1 15298947106543995624 12422481 6 18268735890927704923 12553582 1 18192713564611479878 12596599 1 18334575741719227376 12712778 12 17757806967837561338 14114206 34 17458904843078540774 14251757 5 18192153685987072878 14659021 117 18115289112948557200 151778 21 10590391072750960814 15475509 35 17112144491238543067 17809404 112 18124288726816397198 17974551 9 17703792470652787952 20775530 9 18190743222431202954 21315759 227 17823689961744552522 23598288 3 17605295998364539061 23728640 28 18044642118903606597 2818148 4 18116741627542732988 3027735 51 17905026076711023389 345986 75 17984159316179084899 3737641 26 18265909114909329964 392239 28 17196845300284430712 56633871 153 18413393142051635711 613672 6 18117818092376167314 > 504.35 8.72 4.87 2.18 12.79 0.25 -0.41 7.82 -1.91 -2.65 0.41 -1.74 -0.09 0.23 > 1065.995 > 282.4 > 2 5 10 $$$$