21002800 -OEChem-04192407593D 47 50 0 0 0 0 0 0 0999 V2000 3.8609 -3.0177 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -0.2654 0.6297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 0.7193 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 2.6549 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 2.5035 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -0.6309 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -0.1180 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 0.4430 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.9724 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -1.2715 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 1.3093 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -0.7169 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 0.4980 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 1.1614 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -0.9058 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 -0.1315 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9145 -0.7879 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 3.1774 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 0.3827 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -1.6592 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 0.3824 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -0.2738 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -1.0138 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 0.3114 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 -3.7234 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 -1.5976 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -0.7337 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 0.1822 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -1.0657 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 1.3691 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 0.0956 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 1.9571 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 0.9869 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -2.1741 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -1.6223 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -1.4304 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2351 -0.0673 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -1.2563 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 0.8646 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 4.2583 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 0.8385 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 -0.3327 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -1.5315 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9651 0.7108 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -3.5351 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 -3.5108 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -4.7925 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 21002800 > 0.8 > 1 17 26 19 32 22 12 31 2 20 3 16 27 35 5 25 29 34 13 33 23 18 8 21 6 9 24 30 36 11 7 15 4 14 28 10 > 33 1 -0.36 10 0.41 11 0.41 12 -0.14 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 0.47 19 -0.15 2 -0.81 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.27 7 0.27 8 0.37 9 0.37 > 5.2 > 8 1 1 acceptor 1 2 cation 3 3 4 11 cation 3 4 5 18 cation 6 12 16 17 21 22 24 rings 6 13 14 15 19 20 23 rings 6 2 3 6 7 8 9 rings 6 4 5 11 13 14 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407A3000000001 > 96.4143 > 40.774 > 10411042 1 18194684762118573606 10595046 47 18272089456958106905 10670039 82 16081359705649756375 10835480 77 18264486350694101281 11719270 70 18338231670212461064 11796584 16 17632019744699915775 12107183 9 17982463602697454913 12236239 1 17561085834059574757 12596602 18 16773793731662694450 12838862 33 18340195385073804360 13533116 47 18342739611081135528 13544592 145 18040156235957835891 1361 2 18341333310140710578 13911852 28 18268148648080568438 14117953 113 18200595783162293710 15081414 286 18113904913529737285 15183329 4 18411135836184016921 15250474 111 18059283383427510903 15361156 5 18041006192795328255 15475509 8 17241050894822078525 1601671 61 15502366838281333447 17349148 13 16271934847915019433 17857418 61 17988924461871096467 18222031 100 15195294156939250961 19489759 90 15985109613580397723 20028762 73 17917711241277467742 20511986 3 17774993639399918284 20567600 75 18187362121703037071 20645477 70 18335422400027195162 21279426 13 18115018598770655501 21285901 2 17822007597447799324 21478907 32 18339081463108369168 22061861 79 18407476661444872975 221357 26 18334010566804123220 2215653 11 18333730217383137671 22224240 67 18129934707179374928 2303208 19 17603595131871089427 23081809 10 17917994992954940337 23522609 53 17773339966103291177 23536379 177 18343584058124413729 23559900 14 18336265763889642416 23569914 152 17253110196928080247 23569943 247 18117274762303483603 255183 451 18128264377107679078 29717793 49 17989495129580243940 3004659 81 17775290460389807694 3014965 18 18410572864566004615 3459 83 18412266108425608907 345986 75 17988359261265103026 34797466 226 16805614693455485055 3882209 13 17178248830532725682 4073 2 18116155643780131563 46194498 28 17676490553626964796 531348 171 18271801286538572559 59682541 52 18410284818384185983 59755656 215 17748821895916192267 6299153 45 18199761241410365001 70251023 43 18192432974952355258 8272917 22 18339930402111997556 9658208 31 16732989760070882907 > 488.69 17.02 2.86 1.16 20.92 0.57 0.11 4.61 -3.43 -7.26 -0.24 1.69 0.1 0.09 > 1062.838 > 264.1 > 2 5 10 $$$$