56588879 -OEChem-04242400433D 62 67 0 0 0 0 0 0 0999 V2000 3.0949 -1.1336 -0.2008 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 2.0266 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -1.9000 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -1.8958 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -3.6410 -1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -3.7826 1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -0.2564 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 -0.0503 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.3035 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.0408 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -0.7770 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -1.3762 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 1.5036 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -1.4547 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 1.1155 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -2.1261 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 0.8103 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -2.4172 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.4076 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 2.8885 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.0286 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -0.0321 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -3.2461 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 3.8147 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 3.3887 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 0.5330 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 0.4011 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 0.3899 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 1.7362 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -0.5540 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 1.2561 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 1.2451 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 1.6782 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 1.8525 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6590 -0.4378 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 1.7174 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6702 0.7655 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -4.7409 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -1.9269 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -1.9400 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -3.4454 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 1.3832 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -0.2824 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 3.2624 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.9013 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 4.8782 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 4.1256 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.0836 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 0.0731 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 2.5912 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -1.4967 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 1.5762 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 2.3462 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 2.7893 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2362 -1.2841 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 2.6017 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 0.9327 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 1.9720 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 0.8559 -3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -4.7769 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -5.6731 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -4.6194 -0.9023 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 22 1 0 0 0 0 2 17 2 0 0 0 0 5 23 1 0 0 0 0 5 38 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 34 1 0 0 0 0 29 50 1 0 0 0 0 30 35 2 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 37 2 0 0 0 0 34 54 1 0 0 0 0 35 37 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 56588879 > 1 > 1 18 12 8 10 14 16 9 7 17 4 11 15 13 5 3 2 6 > 50 1 1.29 10 0.09 11 -0.15 12 -0.14 14 0.44 15 -0.15 16 0.09 17 0.54 18 -0.15 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.01 23 0.63 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.14 37 -0.15 38 0.28 4 -0.65 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.57 7 0.32 8 -0.66 > 6.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 7 9 11 13 15 rings 5 8 10 12 14 17 rings 6 13 15 20 21 24 25 rings 6 22 27 28 31 32 33 rings 6 26 29 30 34 35 37 rings 6 9 10 11 12 16 18 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7A4F00000001 > 145.7136 > 51.037 > 10006869 2 18337381665946024322 10675989 125 17899137118297384955 10693767 8 18130792191939567910 10906281 52 18263101979512447883 1100329 8 18194410111585972584 11135609 187 18410287008696323713 11135926 11 18341899602247646475 11513181 2 17771639957653442253 11763715 3 16773242778022469051 12838862 33 18338507630203705048 1361 2 18272094880926970950 13811026 1 18408321064509693906 14117953 113 18410580591866519092 14415360 78 18191859231160634892 14725015 67 18266745689151434458 14790565 3 18338254738134343288 14931854 50 18410586067089978340 15082195 135 18341889680573038395 15131766 46 16373278046229228516 15142383 8 17240196647423455524 15183329 4 18408605868482113297 15320294 125 18041262332873004090 15840311 113 13045946819708433727 15968369 26 18264508289756665558 18365409 1 17559667528516273070 19319366 153 17821727278308090346 20028762 73 18201723976306540349 20554085 129 18343007909536201450 21033648 29 17240773827130633643 21792965 25 14637362249811823229 21814621 53 15574723460690713329 21859007 373 18115012087115639429 22121540 332 17822555149632741741 22311459 1 18410862066125908785 23559900 14 18341898544984676193 23576562 1 18044382857444828861 24771293 8 18273498974740749864 24771750 20 17900561260649216765 3178227 256 18263945356766231865 335352 9 18337958986596332132 3633792 109 18343865528601078857 4017518 198 17988935509149910142 484989 97 18194968667946313563 59755656 215 18407760339323321697 6004065 56 18272930569893668297 6371009 1 18410294722294732777 6371380 46 18336262456939060136 > 746.56 18.85 4.38 1.58 19.13 3.37 -0.58 -10.64 -7.13 -3.43 -0.53 0.54 0.07 1.18 > 1669.487 > 398.4 > 2 5 10 $$$$