70734981 -OEChem-04252409013D 49 51 0 0 0 0 0 0 0999 V2000 -3.6476 -0.4200 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 -1.4964 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 2.8868 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -1.0386 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 1.2199 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -0.0444 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 2.2921 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 0.4769 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.7844 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 1.4788 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -0.4176 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -1.7792 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.7074 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -0.2372 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 -1.5504 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -0.9588 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -0.3056 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 3.5105 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 3.8654 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -3.1373 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -0.5984 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -1.3197 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -1.1396 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 0.8319 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -2.0423 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.8519 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 3.0624 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 2.4629 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 1.6782 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 0.1807 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -2.3350 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -1.1055 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -0.1237 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 4.3068 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 3.9375 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 2.7660 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 4.3103 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 4.6783 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 3.3965 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -3.5997 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -3.0652 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -3.8110 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -1.7336 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 0.8187 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 1.6517 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 0.9876 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4014 -2.2689 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -1.3155 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 -2.9876 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 70734981 > 0.8 > 1 6 5 10 7 13 3 8 12 9 4 11 2 > 30 1 -0.36 10 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.36 20 0.14 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 28 0.15 29 0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 43 0.15 5 -0.14 6 0.31 7 0.41 9 0.31 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 11 14 16 21 22 23 rings 6 4 5 6 8 9 10 rings 6 8 9 12 13 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0437548500000001 > 101.088 > 35.558 > 10688039 33 18334863822165949096 11045515 52 18335419088517907997 11578080 2 14275745133563109612 12166972 35 17531251686052511732 12236239 1 17060346257244139427 12422481 6 17843988969575432473 12553582 1 18273212006526896486 12597179 24 11815631757090976973 12788726 201 18193543493779373225 13134695 92 17988077927927886969 13140716 1 18054784255335270762 13540713 4 18128534865520349576 13544653 18 18343863312170476820 13673619 4 17895767317412033035 13690498 29 17912386250961402470 13911987 19 18263654020845120822 140371 6 18263372528430389576 14840074 17 17917437565796751110 15081414 286 18267583687950785152 15806764 133 18114173194688148229 17357779 13 18413099563534935212 17492 89 18268434521404782166 17980427 23 14261349197860979449 1813 80 18128838449976077772 18785283 64 17829052352877780961 19301676 85 16470099471612184958 200 152 17988924470297682826 20645477 70 18411704300897117106 21033648 29 18262504991969572515 21033650 10 16733272222826988166 21267235 1 18272382958075595366 21285901 2 18339063900828535636 21641784 216 18263101988820489572 21703447 108 18338505332538646354 21792961 116 18187079538261084958 22079108 93 11602828951929616445 221357 26 18335690677028113861 22182313 1 18267844216356155984 23175994 123 18335142033204742249 23557571 272 17967533488574443118 23558518 356 18117571634478492994 23559900 14 18040990710066174714 2871803 45 18342172237997344366 46194498 28 17897163730884581461 5104073 3 18200028422888791602 5283173 99 18113891615967571364 5309563 4 18339928211336278811 57527295 17 18189875583725413303 6913067 236 18129357411618135066 81228 2 18337104566834450880 9709674 26 18197219140324804302 > 492.79 10.53 3.58 1.43 1.6 3.29 -0.39 -7.15 -1.18 -0.51 -0.05 -2.07 -0.15 1.89 > 1068.035 > 272.6 > 2 5 10 $$$$