53092408 -OEChem-04252410183D 55 58 0 0 0 0 0 0 0999 V2000 2.7908 -0.1368 -1.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -1.5810 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 2.9888 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -4.2300 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 2.8527 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -2.2922 -0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.5302 -0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 0.9622 -0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -2.6199 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 0.0731 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.1856 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -2.7338 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -1.4250 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.4028 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -3.5336 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -1.9410 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6128 -0.4221 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 0.4548 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -0.8257 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -2.0626 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3831 -1.6809 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 2.2529 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 -0.0149 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -0.1964 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 2.9001 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 2.9443 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 2.4155 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 3.4363 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 2.3790 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 1.8843 2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 3.3997 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.8709 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -3.6152 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.8519 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -4.3783 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 -2.5526 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 1.4135 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -3.0428 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 -2.3729 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 0.6192 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6753 -0.8746 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 0.4515 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3916 0.6967 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 0.8210 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -0.7638 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.1496 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 3.9035 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 2.2733 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 3.8810 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 1.9695 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 1.5097 3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 1.0539 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 2.6722 3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 3.7869 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 2.8419 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 22 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53092408 > 1.4 > 1 18 25 6 96 47 99 8 16 90 34 19 100 80 67 26 112 87 49 111 108 115 46 39 9 10 103 29 60 85 101 64 74 3 114 78 48 45 24 71 83 53 93 109 13 41 73 5 50 98 92 104 82 97 110 86 54 62 66 65 22 21 94 68 77 113 44 76 52 72 88 84 35 42 56 33 102 79 27 38 11 20 105 36 57 89 59 2 15 55 12 37 28 63 91 32 51 106 61 30 107 40 31 4 75 17 7 58 81 70 43 14 95 69 23 > 42 1 -0.24 10 0.12 11 0.08 12 0.42 13 0.65 14 0.62 15 -0.14 16 -0.04 17 -0.14 18 -0.15 19 -0.04 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 0.14 24 0.14 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 13 16 19 rings 6 10 11 17 18 20 21 rings 6 26 27 28 29 31 32 rings 6 6 7 9 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A203800000001 > 97.3889 > 45.76 > 12156800 1 15940037186850665406 12422481 6 18125693899115068368 13402501 40 18339927124893877012 13617811 41 18187084001128206469 14931854 50 18337685126416893758 14932702 115 17981320093446050488 15968369 26 17974817658698754716 17093844 170 18267305524462262384 20642791 35 18410290303421536311 20764821 26 18265607869865683884 20775438 99 17833784471210200303 21344244 246 18194949963543341079 23559900 14 18333733550478200269 238918 7 18054773238443651496 24893992 56 18337111271484180043 3298306 158 18055914544097192601 4093350 32 17560813156135800559 469060 322 17681316288259097128 508706 21 17835244819344727198 5265222 85 17689441906748730268 532947 4 18339078319571733247 5776283 40 18191320471164651116 6823239 73 18410287008459258897 > 623.97 11.56 5.73 1.59 14.12 0.37 0.6 1.97 -3.31 -5.33 1.26 -1.49 -0.87 1.87 > 1339.453 > 345.9 > 2 5 10 $$$$