45969567 -OEChem-05241300203D 54 58 0 0 0 0 0 0 0999 V2000 5.4118 0.5172 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 0.8782 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 0.7699 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -0.4100 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 0.6485 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 0.8765 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 0.3031 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 1.4621 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.9037 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.8169 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -0.2549 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 1.9982 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 -0.3696 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -1.1730 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 1.8586 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 3.2685 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.4199 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -1.4025 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -2.2059 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 3.0186 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 -2.3207 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 4.4108 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.7118 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 4.2855 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -1.9025 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -2.7727 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 0.3213 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -3.1544 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -4.0244 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -4.2153 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 1.4839 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.1459 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 -0.7857 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.5050 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 1.4072 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 1.9676 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.4105 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 2.5276 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -1.1220 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 3.3958 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -1.5558 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -2.9210 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 2.9477 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -3.1255 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 5.3938 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 5.1722 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 -1.0990 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 -2.6540 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -0.6301 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 0.4335 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6820 1.1147 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5174 -3.3039 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -4.8503 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -5.1899 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 38 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 45969567 > 0.8 > 4 31 23 17 11 22 27 18 34 25 5 7 35 20 10 29 24 9 13 28 32 33 12 1 26 3 19 6 21 30 15 14 8 16 2 > 41 1 -0.36 10 0.41 11 0.1 13 0.08 14 -0.15 15 0.31 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.84 30 -0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 6 0.37 7 0.37 8 0.37 9 0.37 > 5.2 > 9 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 17 cation 6 11 13 14 18 19 21 rings 6 12 15 16 20 22 24 rings 6 2 3 6 7 8 9 rings 6 23 25 26 28 29 30 rings 6 4 5 10 12 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02BD709F00000004 > 135.4076 > 45.85 > 591.59 15.17 5.59 1.27 17.25 0.69 0.11 -11.74 1.81 -11.94 -0.08 2.31 -0.26 1.96 > 1311.054 > 313.2 > 2 5 10 $$$$