70679803 -OEChem-05092421253D 53 56 0 1 0 0 0 0 0999 V2000 -4.9558 -2.0841 -1.2773 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -2.5831 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 2.2925 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -0.5897 0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.2134 0.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.5053 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3481 0.1854 -0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3930 1.4332 -1.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9774 0.9479 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 1.6770 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 1.9921 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0721 2.1804 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.0781 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 0.9902 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -0.1626 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -2.3806 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.8698 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.2347 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.4239 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 1.4348 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 0.4737 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -0.3949 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -0.4364 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -1.2430 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1729 -1.3143 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 0.0071 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 2.2380 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 1.1738 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 0.1431 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 2.2485 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 2.3970 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 2.9887 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 3.0442 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 2.4301 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -1.2516 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -0.9340 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 0.6291 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 1.6402 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -0.9798 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 0.1545 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -2.5586 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -3.1965 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 0.4949 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.9036 -3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 2.1799 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -3.4746 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -1.9314 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 0.4874 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -0.1754 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 1.0827 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 0.1456 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -1.4204 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 -1.5406 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 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 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 70679803 > 0.8 > 1 27 11 18 31 8 13 25 12 16 35 14 33 3 15 7 29 2 30 26 17 36 21 28 4 34 22 24 32 6 23 10 19 5 20 9 > 20 1 -0.08 11 0.3 15 0.3 17 0.57 19 0.06 2 -0.57 20 0.57 21 0.24 22 -0.18 23 -0.15 24 -0.11 25 -0.11 3 -0.57 4 -0.66 48 0.37 5 -0.73 51 0.15 52 0.15 53 0.15 6 0.3 > 6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 22 23 24 25 rings 5 4 6 10 14 15 rings 6 6 7 8 9 11 12 rings 7 4 6 7 13 16 17 19 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 04367CFB00000001 > 65.66 > 35.593 > 10076449 9 15769517382386425564 10366900 7 18339368555928209345 10447042 23 18409726274977656327 11796584 16 18202008707364508773 12011746 2 18339931501238496935 12596602 18 17489871548402622904 12633257 1 17632026312110755377 12788726 201 18059586758800568825 13103583 49 17988934336090574753 13464513 79 17988929997783319240 13533116 47 18408884049123787235 13544653 18 18261120651222727985 13583140 156 18058713741767296737 14251764 30 17775015535623397662 14341114 328 18130795546683058523 14787075 74 18200322129273152752 14840074 17 18411145766164483359 14955137 171 16773805804868647400 15295992 7 12319731483805318693 15537594 2 18341623646029968283 17138139 8 18198902702505697087 17349148 13 18260551138701436723 17857418 61 18413386536364878739 20028762 73 17632293527321998263 20511986 3 18340759391240780513 20715895 44 8213879071386718383 21421861 104 18269573675374160361 22393880 68 18342462516887047525 23557571 272 16128112087098588915 23559900 14 17699017184199701886 2871803 45 18411701019251562777 3411729 13 17130697482556256416 3797600 57 17561086907906991496 4098825 35 17967527966243247141 4340502 62 18200306745111775064 439807 62 18265331897676762567 46194498 28 16878227588421290719 463206 1 18339924926345615715 465052 167 17775012326897835197 5312544 6 18335989773981729652 6913067 236 17895466016539275132 76465 3 18411978044652672049 > 496.64 11.69 2.85 1.44 11.88 0.81 -0.24 5.53 -0.58 -1.03 0.34 0 -0.3 -1.61 > 1037.439 > 281.5 > 2 5 10 $$$$