70384454 -OEChem-05082404053D 46 48 0 1 0 0 0 0 0999 V2000 0.0591 -0.7621 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.4784 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.1216 -0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -1.0588 -2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.3898 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.0127 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.7179 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -0.9668 -0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2456 1.0154 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 0.1859 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -2.3767 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -3.0331 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 2.1208 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.8327 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -3.6920 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -4.0201 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -1.1703 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 0.1623 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 1.2876 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 3.0436 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 1.7555 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2407 2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 2.3659 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 2.8610 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 2.3424 2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -1.6821 -2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 0.2935 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 0.0861 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.8924 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -2.1383 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -3.3048 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 2.2740 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 -0.0180 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.4603 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -5.0436 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -0.6893 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 1.3463 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 1.6143 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 1.2228 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 3.2262 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 3.5727 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 3.1827 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 4.6528 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 -1.9209 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -0.7696 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -2.5210 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 43 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 70384454 > 1 > 1 420 404 218 66 436 181 9 72 417 674 280 304 346 213 315 330 509 611 395 367 105 18 646 399 663 328 176 625 544 567 297 472 26 502 379 248 112 193 601 164 447 212 488 155 483 139 528 624 234 313 629 347 564 470 540 309 125 536 407 74 115 147 440 631 505 49 429 265 649 16 102 456 338 336 73 283 88 495 42 183 676 396 68 692 558 37 372 613 337 364 695 485 98 78 352 441 535 44 59 6 203 548 60 296 430 590 43 2 293 289 264 201 51 186 24 242 38 295 163 394 4 90 217 140 256 467 76 543 608 226 87 180 426 62 19 69 85 237 595 267 27 221 175 270 219 89 275 466 169 79 8 92 686 172 167 29 99 711 119 35 54 302 363 10 671 14 600 47 82 21 48 13 96 688 133 50 130 33 5 214 513 402 385 249 3 58 20 577 644 210 30 182 145 715 7 70 75 > 40 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.43 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.14 6 0.29 7 0.08 8 0.48 9 -0.14 > 7 > 6 1 1 acceptor 1 3 donor 1 4 acceptor 6 10 18 19 22 23 25 rings 6 5 7 11 12 15 16 rings 6 9 13 14 20 21 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0431FB4600000001 > 76.7129 > 30.454 > 10165383 225 17905361475049380513 11578080 2 18198362799378122856 11582403 64 17122481798085883361 11640471 11 16515975761014394189 12403259 226 18270983278903368918 13149001 5 18201727197790682950 13911987 19 17631753568924026886 14022347 108 17898867999788981035 14251757 17 18267601121760544844 14840074 17 16535366022370230937 15775530 1 18272653480495187734 18981168 100 18411418444699823452 19319366 153 17187586948437438865 20600515 1 17244698215109438270 20775438 99 18056166233808606839 20905425 154 17612592632699727269 21285901 2 18126268973555612759 22182313 1 18339927120794062539 22907989 373 18115892766117236479 23419403 2 17988095472979696691 23526113 38 17986398784809535486 23557571 272 18265053703009638891 238 59 17632001001288549340 2748010 2 18340494451455870211 3187 122 17687436363411335841 35225 105 17895458255111059917 4409770 3 18121242903809379534 469060 322 17338685568478449919 57527306 92 16808743920765025373 59554788 62 17769655626649300095 6287921 2 17551256367785068328 70251023 43 17559383648911536573 7226269 152 17766281973315401430 81228 2 18265342887769644459 84936 182 17688020912812998749 90316 7 18046895263157684867 9925002 15 15826340477483426638 > 511.59 6.22 5.04 2.38 2.71 0.17 -0.05 0.15 -0.45 -3.74 -1.34 2.21 -0.02 4.29 > 1107.485 > 279.2 > 2 5 10 $$$$