11826385 -OEChem-04262420223D 52 55 0 0 0 0 0 0 0999 V2000 -3.4355 3.4979 1.5184 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -3.4429 1.2392 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 2.8844 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 2.5129 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 -1.7210 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -1.5820 0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -3.0836 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -1.2279 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 -2.1406 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.4385 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -2.4945 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -0.8057 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -1.8457 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -1.8454 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -1.9839 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -0.7196 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -0.9217 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.5595 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 0.1857 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 1.6483 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -3.1553 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 1.4609 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 0.1697 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 1.0318 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 0.6427 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 2.4082 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 2.0190 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 3.6891 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8343 2.9017 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 2.7966 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -2.3771 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -0.7596 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -2.5434 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -3.5209 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 0.2013 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -0.7298 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 -2.4343 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.8664 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 0.7261 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 -1.7552 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 0.0580 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -4.1345 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 0.6584 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 -0.0376 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 2.4033 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 3.8805 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 4.6448 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 3.2024 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 3.9717 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 3.0369 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6632 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 1.9466 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 11826385 > 1 > 1 91 57 22 40 37 10 90 107 61 35 100 96 110 21 17 74 99 50 95 77 56 73 81 53 105 104 4 51 24 66 45 55 12 34 59 27 68 11 54 67 106 72 79 5 44 64 28 86 87 69 75 80 25 32 102 29 109 42 38 70 13 63 94 65 3 8 41 15 71 108 88 78 33 92 103 18 62 46 60 23 20 101 89 48 7 39 49 85 93 52 76 83 19 26 82 47 84 6 9 30 43 31 14 58 2 36 16 98 97 > 37 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.5 17 0.31 18 -0.15 19 -0.15 2 -0.38 20 0.08 21 0.47 22 0.08 23 0.12 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.55 9 -0.62 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 14 cation 3 7 9 21 cation 6 16 17 18 19 20 22 rings 6 23 24 25 26 27 29 rings 6 5 6 10 11 12 13 rings 6 7 9 14 16 17 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B474D100000001 > 144.3825 > 50.909 > 11136131 41 18336819824215283442 11513181 2 18131634461006516479 12925494 130 18410013204826914713 13402501 40 18334853926666963324 14251764 38 18271249313651407161 14739800 52 18261376854469340803 14848178 96 18335419024209170141 15064981 194 18337408075763003573 15289351 153 18272927225221751984 16989378 47 16414098291357037214 17844677 252 18411991255835463479 17980427 26 18189033370445508702 21033648 144 18411421700427452261 21033648 29 17531522075819111885 21279426 13 18410017594045958598 21315763 129 18409166653418602602 21860390 5 18271249309298321062 23559900 14 18267868289611089082 2838139 119 18339638932725251231 3380486 145 17758700110149682915 3493558 16 18410863169790026717 4144715 1 18334303075847749354 5081480 168 16984944936708241508 508706 21 18114177523835886661 5104073 3 18260548926503753242 6086070 43 18261663775618082707 > 586.46 14.2 5.21 1.29 0.29 1.31 0.14 8.27 -1.53 0.13 1.06 -1.18 0.13 2.54 > 1248.516 > 329.8 > 2 5 10 $$$$