9916949 -OEChem-04232404153D 76 80 0 0 0 0 0 0 0999 V2000 -6.1399 -4.3517 0.3759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.0462 0.6142 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 -1.5335 2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -2.8020 -1.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -1.5264 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2189 2.5230 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -4.0421 -1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -3.1045 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -0.5148 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 0.6990 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -0.5375 -0.8013 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 3.0107 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 1.9984 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 3.8245 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 2.6752 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 4.4984 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 3.4903 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 2.3037 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 1.8704 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 1.1544 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -0.1849 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 0.5824 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -1.1928 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -1.8378 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -1.5233 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 0.0825 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.3411 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 0.1025 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 1.1655 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.1406 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -2.4987 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -2.8134 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -1.6989 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 -3.1438 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -0.1752 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 1.9929 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 1.7269 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 0.6589 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -2.9889 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -2.2811 3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -2.0531 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 3.5990 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 3.7176 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2771 1.4728 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 1.2349 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 3.1696 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 4.5916 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6494 1.9171 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8469 3.3317 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 5.2609 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4817 5.0173 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2212 4.0150 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4564 2.8139 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 1.4461 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 2.9865 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 1.2061 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 2.7451 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 1.6513 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -1.0271 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 1.8267 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 -3.3107 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 -1.6558 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -1.6506 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 -1.0061 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 2.8072 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 0.4644 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -3.3176 3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 -2.2574 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -1.8358 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 -2.4552 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9987 -1.0008 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -2.1369 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -4.9002 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2590 4.3232 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6353 3.2356 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9075 4.1261 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 31 1 0 0 0 0 4 41 1 0 0 0 0 5 27 2 0 0 0 0 6 37 1 0 0 0 0 6 42 1 0 0 0 0 7 39 1 0 0 0 0 7 73 1 0 0 0 0 8 39 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > 9916949 > 1.2 > 1 14 16 7 20 25 9 15 5 11 18 21 26 10 13 22 23 4 12 6 19 24 2 17 3 8 > 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 73 0.5 8 -0.57 9 -0.57 > 13.2 > 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0097521500000001 > 111.625 > 71.199 > 10190206 1 18261943112628735045 10677351 14 18272096011410393652 10835480 77 18413390912984558728 11991303 11 18262239911901071303 12373685 5 18334565820693212498 13150687 139 18193276296365613861 13540713 4 18129369561859797369 13560911 23 17968373571815346240 14118638 360 18412545431566240502 14340393 91 18129649911981668253 15064986 266 18411420601343508223 15131766 46 14420996112976557535 15347591 1 18410572856055762850 1577012 14 18187078460767541704 19301676 85 18052826840753893055 19315958 150 18339365166956919573 23191077 185 18117548527723765193 23576562 1 18335417998251038133 24771293 8 18187081802358216772 4073 2 18410014334186554994 4403749 210 18342455993369314236 44880568 143 18334862761873815460 4625314 4 18412547579408240564 4874694 18 18341890754340859332 5080951 261 14996575052612129369 5265222 85 18337671919967613501 57527295 17 18337938061689915011 6086070 43 17561075912743156825 6691757 9 16153422887345249320 6698420 124 18126297346299604393 > 819.9 28.65 5.91 1.83 36.7 0.11 -0.54 -22.25 6.22 -10.91 0.9 -1.62 1.47 4.78 > 1747.359 > 462.4 > 2 5 10 $$$$