56337918 -OEChem-04192416473D 49 51 0 0 0 0 0 0 0999 V2000 -1.8576 1.2636 -2.0191 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -1.0715 -0.7454 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -1.9953 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -0.8472 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 -0.8654 2.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 -1.9019 0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 1.0849 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -0.2129 1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -2.0248 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 2.6381 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 2.3529 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.4305 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.8909 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.0373 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -2.0044 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 -2.0556 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -1.9837 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 3.8795 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 3.3470 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -2.0454 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -1.9735 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 4.8456 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 4.5849 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -1.3883 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -0.7975 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 0.4232 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 -1.2104 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 1.8233 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 -1.3674 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 -3.0221 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -2.0938 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -1.9611 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 4.0899 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 3.1538 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -2.0983 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -1.9416 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 5.8132 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 5.3485 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 -0.5588 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -2.1472 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 0.4521 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -0.1895 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -0.2196 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -0.2989 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 -2.0769 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 1.8117 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 2.4458 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4060 2.2972 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6527 -0.9803 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 25 2 0 0 0 0 5 29 1 0 0 0 0 5 49 1 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 43 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 44 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 M END > 56337918 > 1 > 1 28 58 73 16 61 23 36 51 56 78 77 63 57 65 29 43 55 74 69 75 34 33 38 64 71 24 72 14 62 70 30 66 15 45 67 13 48 25 4 52 46 21 27 54 47 68 22 50 49 19 40 12 18 76 26 9 10 44 32 5 41 8 39 20 17 11 59 35 60 53 3 42 7 31 2 6 37 > 39 1 -0.08 10 0.04 11 0.23 12 0.33 13 0.15 14 -0.18 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 0.57 26 0.3 27 0.29 29 0.66 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 43 0.37 49 0.5 5 -0.65 6 -0.57 7 -0.57 8 -0.73 9 0.03 > 10 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 5 6 29 anion 5 1 7 10 11 12 rings 6 10 11 18 19 22 23 rings 6 9 15 16 17 20 21 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 035BA5FE00000001 > 72.3165 > 50.883 > 10369192 42 17132393930334667110 10670039 82 18339370665453458270 10928967 22 10668943310887931816 12596602 18 17531235129059477058 12977781 61 13047668723252132700 133893 2 18122891295657886255 13560911 43 17749113331128220172 14415361 192 17604130593512096436 14955137 171 18338240495953477571 15347590 135 18186516609830253258 17899979 19 18339070583892866021 18393751 57 18272652376451768110 20721686 146 16056333722038345971 21344244 246 17765970068178498527 22956985 138 17393611710615503459 23845131 108 17401214365923844945 24771293 8 18131637798697452795 249057 3 10952045663391769738 25019877 29 17203614812935079159 2747138 104 18335149691231976282 469060 322 18262535688401511377 57527585 21 17629171863349723436 7399639 24 18129387011963819783 > 571.07 15.8 5.39 1.79 20.33 8.97 -0.05 -7.11 10.76 -2.12 -0.65 -1.16 0.03 1.93 > 1190.164 > 325.3 > 2 5 10 $$$$