57394351 -OEChem-04192400373D 55 58 0 1 0 0 0 0 0999 V2000 1.0355 1.1751 0.0357 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 4.3570 0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -2.9114 2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -4.8910 1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -3.7415 -0.8646 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6814 -2.2319 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 0.4167 -0.7643 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 2.2935 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 2.6920 0.7984 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 -2.5512 -0.7854 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1074 2.5972 0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4735 3.2293 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 1.3466 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 2.2075 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.9722 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -0.9378 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 3.2145 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -1.6289 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -1.5966 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 2.7571 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 -2.9789 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -2.9467 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -3.6378 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 3.4118 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.4989 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -3.6993 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 4.7930 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 0.4646 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -0.8661 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.7957 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -1.8655 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -0.2036 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -1.5342 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 3.3292 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 4.0702 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 3.6341 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.8796 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 1.6350 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 2.6676 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 1.9049 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 0.2415 -2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 1.2382 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 1.3866 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -1.0992 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 -1.0858 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -3.4589 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 -4.6890 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 4.9002 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 5.0624 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 5.5092 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -1.1938 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 1.8261 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -3.4065 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -2.8922 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 0.0913 -0.5522 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 17 2 0 0 0 0 3 26 1 0 0 0 0 3 53 1 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 24 1 0 0 0 0 9 25 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 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 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 57394351 > 1 > 1 69 27 39 44 17 30 10 86 60 88 37 29 38 26 61 95 14 23 65 35 62 16 31 2 20 49 55 75 77 40 92 89 13 84 12 68 76 42 54 64 70 66 57 74 53 41 24 71 46 48 73 63 8 34 25 81 32 9 15 72 5 28 7 67 43 85 50 59 3 58 19 93 87 52 6 22 82 91 79 78 36 45 56 47 51 94 18 90 33 21 83 80 11 4 > 41 1 -0.08 10 0.91 11 0.3 13 0.37 15 0.37 16 0.1 17 0.71 18 -0.15 19 -0.15 2 -0.57 20 -0.05 21 0.09 22 -0.15 23 -0.15 24 0.05 25 0.33 26 0.63 27 0.18 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.13 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 51 0.15 52 0.15 53 0.5 54 0.15 55 0.15 6 -0.52 7 -0.84 8 -0.73 9 -0.57 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 donor 1 9 acceptor 3 3 4 26 anion 5 1 9 20 24 25 rings 6 16 18 19 21 22 23 rings 6 28 29 30 31 32 33 rings 6 7 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036BC4AF00000001 > 96.4828 > 71.188 > 10305334 12 18057614162073827441 10391435 84 18269824351520335560 10462674 369 17610934509199230494 10838868 158 18127993918263198758 11285246 1 17822294651296851233 11374522 301 17684952570749896578 11374522 58 17757577492162051851 11409948 41 17553181609348461327 117089 54 18340772636292713358 12120059 20 18408608072274720176 12128747 34 18334853935452414822 12645989 146 18271526514978169967 13402501 40 17831568040230501225 1361 87 18411974733043190972 14251757 5 18334576810891985018 14279260 333 18195240015279987534 14659021 117 18268426824691194704 14866123 147 18413394224968404849 14931854 50 18261660498874183559 15351339 4 18116423752650260506 15392192 29 18129391401652250908 15968369 26 18122320622652321696 16993438 75 18340770338416664294 17492 89 18270956955222599061 17627616 140 17972029250140239051 17909252 39 18267590302300310272 19246450 95 17842581556423127625 19301676 85 18197492922925781383 19311894 1 18340486656158702641 19315958 150 18123468547963322097 19611394 137 18340758317905477080 21133410 32 16807040794802904098 21196832 93 18410581691298811174 21675837 1 17037824639210707314 23428019 142 18263078816817331494 23466295 7 18335147522457848305 23559900 14 18341320167524817697 23572383 38 17903343046784165675 25025965 108 17342632506439078862 2835447 4 15621105409557373260 395649 100 18338520717301417494 404807 14 18339928246577186819 437795 96 17905602551363595834 4394409 98 17323201876585483869 4435113 14 18272097071713583782 463206 1 18340211786805114128 474144 1 17389923592228005731 49967989 163 18267883683469795030 508706 21 18187640340746831955 54324442 115 18409451405345019186 6376802 90 18263901320309368061 6431902 208 18201151066709114180 6695519 79 17120568927570734033 9980921 52 17414975131939644847 > 633.7 15.88 7.2 1.57 18.98 0.07 0.13 17.5 6.56 -1.99 -2.83 -1.62 0.11 4.8 > 1363.815 > 350.5 > 2 5 10 $$$$