16759024 -OEChem-05062416163D 49 52 0 1 0 0 0 0 0999 V2000 -1.8752 4.1448 -0.5596 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 -1.0483 0.0411 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -0.5205 -2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -0.4973 1.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3367 -1.7422 -0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4213 -1.4261 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 0.9150 0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2039 -1.2631 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 0.8434 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -1.9498 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -0.4811 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -0.4295 2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -2.9315 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 1.7867 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -1.2397 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 2.4673 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 1.9025 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -1.1841 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 3.2638 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 2.6991 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 3.3796 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.1485 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -1.5824 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -0.6810 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -1.5488 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -0.6472 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 -1.0813 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 -2.3413 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -0.9480 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 1.4654 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 1.6767 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 0.9258 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -2.5606 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 0.0318 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 0.1445 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -1.4310 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -3.1797 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -3.8244 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -2.7166 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.2349 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 2.4038 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 1.3646 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -1.1451 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 3.7969 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 2.7835 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -1.9726 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -0.3368 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -1.8903 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.2826 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END > 16759024 > 0.8 > 1 7 3 5 9 4 2 11 6 10 8 > 35 1 -0.19 10 -0.29 11 0.45 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 33 0.15 4 0.14 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 49 0.15 5 0.2 7 0.14 8 -0.14 9 0.06 > 3.6 > 4 1 3 acceptor 6 14 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings 8 4 5 6 7 8 9 10 11 rings > 27 > 0 > 3 > 1 > 0 > 0 > 1 > 2 > 00FFB8F000000001 > 90.7169 > 20.297 > 104564 63 18410855417184127452 10688039 33 18334011675085053141 108634 29 18051954953622924805 1100329 8 17039496995883772955 11578080 2 17845924118698870456 116883 192 18339636750681417548 12156800 1 17767443138771158525 12293681 25 16625745350345621390 12293681 4 18187652426790026418 12422481 6 18058183743525222081 12788726 201 18335138648448623377 13965767 371 17840271704933871392 14363568 33 18120104028832826061 14537116 161 18261105276036270143 15081414 286 18338514256663054821 151778 21 17684375332020022749 15210252 30 17968663838231324996 15238133 3 17822837694229952795 15420108 30 17552613152560189176 15664445 248 18115310102211698492 1601671 61 18339920544961508698 17357779 13 18340756062034555733 17492 54 18042425675729765748 17909252 39 18412270506414461226 1813 80 18131080320010211831 21033648 29 17917696999481678067 21285901 2 18202293472033032502 21641784 216 18262256438466170044 21860390 5 18196369436505215631 221357 26 18409164411914769967 22182313 1 17986651707260205418 22289505 5 18408599284011957439 23557571 272 18268414755890744786 23559900 14 18263925600518309627 238 59 17400071371303002062 24893992 56 18115295676576827933 2818148 4 18124891061704162658 3052486 1 18117548531448688928 46194498 28 17604712321473564013 484985 159 15329333205862732692 508706 21 17896016812362873533 513532 50 17916026947996760884 5283268 108 18410567379708112441 6823239 73 18188771776861049843 70251023 43 18338522919839139418 7164475 11 18266184929098207558 > 535.23 9.55 3.94 1.76 13.53 4.53 -0.4 -7.9 1.87 -0.2 0.26 -1.09 -0.01 0.74 > 1181.506 > 290.7 > 2 5 10 $$$$