53245599 -OEChem-04172420423D 59 63 0 0 0 0 0 0 0999 V2000 -7.5965 2.3974 0.4718 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -2.6912 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -4.5061 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.0889 1.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -2.6541 -1.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -2.0286 -1.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 4.3222 -1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -1.1949 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -2.1441 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -0.8056 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 0.8799 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -1.9413 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 0.0471 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -0.9759 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.4136 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 1.7877 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -3.2480 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -2.5186 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -3.4313 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 -0.0939 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 2.5605 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 1.8565 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 3.4713 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 3.4025 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 2.6983 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 0.0728 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 0.5809 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 0.9142 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 1.4223 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 4.4006 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 5.1237 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 1.5889 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -2.0884 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -5.7022 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.3823 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 1.5104 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.9367 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -0.7737 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -3.9624 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 2.5311 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 1.2795 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 3.9852 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 2.7195 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.4403 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 0.4377 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2210 1.0453 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 1.9391 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 4.7571 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 3.4290 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 5.1035 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 4.4920 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 5.8264 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 5.7273 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 -2.3196 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 -1.0010 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -2.4900 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -6.4628 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -6.0655 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -5.5319 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 14 2 0 0 0 0 7 23 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 32 2 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 53245599 > 0.8 > 1 7 11 10 2 4 12 5 9 6 3 8 > 45 1 -0.19 10 0.03 11 0.51 12 0.35 13 -0.05 14 0.35 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.37 31 0.37 32 0.19 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.45 6 -0.45 7 -0.84 8 0.1 9 0.09 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 cation 5 5 6 10 12 14 rings 6 16 21 22 23 24 25 rings 6 20 26 27 28 29 32 rings 6 4 8 9 10 12 13 rings 6 8 9 15 17 18 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C769F00000001 > 161.2736 > 57.162 > 10483366 6 18410303506304134892 10673678 19 18337681909296672638 10675989 125 18410013273604816368 10688039 33 17979354153427917074 10721379 63 18341623581162178252 10763959 59 18194110825464482565 11049842 53 18268977856062481232 11297750 10 17623271785862147018 11445158 3 18269829835887702887 11578080 2 17096392642322855986 11763715 3 17617684071668857718 13590594 115 18051697638116835513 14117953 113 18411703184848828308 14713325 29 17611752605451928155 14790565 3 18121780796491273976 15082195 135 18123445410620564141 15163728 17 18264775547947975485 15198563 99 17619073832859388366 15210252 30 18412262797069802506 15297060 5 18197505223369634721 15357212 105 18339093665716787337 15439362 3 18410012147663599136 15664445 248 18342187618243934094 16991981 162 16892601705383842789 19304671 126 16701461307358602769 20642791 178 18340196501211699578 20642791 239 18268167412777035702 21033648 29 17313374584202544653 21641784 216 17836103181955678478 23559900 14 18201705246271225891 244849 19 17677352579164251425 24771293 8 17986932121053303986 24771750 20 18336556017953371758 3103668 31 17329432740176088165 3178227 256 18199194984611940835 397830 11 18114473327572447001 4058900 60 18189892196321057298 4394409 98 18264223559816438244 46194498 28 18334850581272359973 5081480 168 18339355254256426869 57724786 102 18409165481551783961 6034566 193 18045505472070999885 6376802 90 17549543363662728440 6523845 18 17840325619932787497 > 660.77 13.72 7.48 1.47 22.98 1.56 0.01 -12.57 -1.82 -15.23 -3.41 -0.27 -0.96 -2.64 > 1459.691 > 360.5 > 2 5 10 $$$$