20939726 -OEChem-05042412483D 52 56 0 1 0 0 0 0 0999 V2000 2.2239 0.7292 -1.9020 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -0.6669 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -0.2846 -2.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 1.9898 -2.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 3.2631 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 1.0120 2.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -1.9948 -0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 0.0298 -1.1226 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7638 -0.5266 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -1.1954 -1.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 1.0035 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.0825 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 -1.1698 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 0.2265 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 0.3777 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -1.4760 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 0.1178 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.6537 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 2.3070 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.1052 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 1.6022 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 2.5668 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.6351 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.2865 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -1.2026 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.1184 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -0.7751 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -3.2718 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -3.5313 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 0.6677 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9648 0.2711 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 4.4833 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 -0.6462 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 1.7215 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 1.5322 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 -0.3433 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 0.9175 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.5714 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -1.6577 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -0.8124 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -2.0474 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 1.8168 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.4925 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -2.8526 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -3.9891 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -4.4389 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 1.3738 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9706 0.6657 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 5.0154 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 4.3230 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 5.1260 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 -0.9681 -2.4483 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 8 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 10 33 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 17 40 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 20939726 > 1 > 10 56 27 320 167 82 464 466 174 405 254 164 151 96 170 539 153 516 258 552 445 15 269 392 465 86 473 256 265 219 554 540 398 253 347 363 203 267 512 176 208 413 488 159 85 26 266 532 183 224 437 236 140 14 144 282 291 44 60 73 93 561 222 88 128 311 529 353 525 6 45 344 187 252 117 356 244 234 76 218 324 364 346 154 106 72 343 202 452 235 327 308 92 325 107 39 340 383 101 149 435 209 451 365 468 240 241 318 335 396 238 51 439 237 155 97 18 248 395 112 28 372 1 150 163 239 142 513 125 66 471 22 3 41 119 37 21 323 278 23 38 32 99 104 24 65 312 305 2 429 285 494 61 16 115 205 394 25 360 120 118 130 116 373 68 136 34 52 402 63 64 414 111 161 58 94 48 277 4 87 538 182 31 13 526 537 191 375 40 127 109 521 447 79 55 298 9 259 430 501 536 70 12 7 5 77 169 49 11 53 8 59 33 75 35 180 > 43 1 1.45 10 -0.62 11 0.36 12 -0.01 13 0.2 14 0.28 15 -0.14 16 0.08 17 -0.15 18 0.44 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.54 26 0.09 27 0.4 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 33 0.16 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 52 0.15 6 -0.57 7 -0.57 8 -0.69 9 -0.42 > 6 > 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 9 24 25 26 27 rings 6 10 26 27 30 31 33 rings 6 12 15 17 19 21 22 rings 6 13 16 20 23 28 29 rings 6 2 8 11 13 14 16 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F83CE0000000A > 107.7536 > 61.073 > 10305334 12 15836162243546575176 10674148 151 11386656166217899410 10675989 125 18338520849501502256 1100329 8 18194686089247039776 11069576 57 18337677412571902718 11720765 8 18187354403009087196 11828532 37 15430331264857392571 12422481 6 17616282203012506137 12788726 201 17917442973197656057 13004483 165 18194954158913849874 13583140 156 18264220252053498019 13782708 43 16806191916112901875 14251757 17 16732981977279106522 14747281 78 14924532796182029286 15183329 4 18201719544797154389 15274700 256 13551185599244477990 15439362 3 18051129495680757328 17857418 61 18343580729287298161 18681886 176 17060065890727726276 20511986 3 18272357685564677774 20626108 58 17846499231593406849 21285901 2 17095240272595956166 23559900 14 18338231673695175409 3004659 81 17846781832273717493 339767 52 18060420218088570599 3411729 13 17130407181405570992 376196 1 15216429089839652940 4058900 60 17977673331162534424 4066623 53 18340756084285963141 4394409 98 17773855547120406831 439807 62 18268986665626721135 46194498 28 17530684311855683199 463206 1 18408608075810486698 59682541 52 18334845126943287383 67856867 119 18130783520880332905 7399639 24 16089012572524365593 8988823 20 18411416211454135520 > 632.82 14.05 3.68 1.95 19.45 1.5 0.51 -4 2.11 -5.47 -0.91 0.23 0.24 -2.26 > 1398.145 > 341.1 > 2 5 10 $$$$