4880560 -OEChem-03292406493D 54 57 0 1 0 0 0 0 0999 V2000 4.3933 0.4547 0.8487 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -1.9547 1.4492 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 0.1389 2.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 1.4052 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 2.4419 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2086 0.3070 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.9117 0.1404 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3635 0.2860 1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 0.1911 0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.9094 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4623 3.3414 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 3.5753 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.1181 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.5228 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 1.5937 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -1.0550 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 -1.1883 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.0862 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.3368 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -2.3822 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -3.2803 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -3.4283 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -0.7655 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -1.9906 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -0.4902 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 -1.1425 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 0.4303 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6971 -0.8749 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 0.6980 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 0.0453 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2552 -0.3950 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 1.7872 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 3.5677 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 4.0577 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 4.5726 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 3.5610 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.9548 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.3801 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 2.6694 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 2.6664 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -0.2976 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -0.3902 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -1.9854 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.4978 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -4.0948 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -4.3580 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 -2.8934 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -1.8523 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 0.9482 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4815 -1.4138 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0423 1.4151 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2005 -0.0657 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1842 -1.4756 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2954 -0.1388 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 5 15 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 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 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 4880560 > 1 > 8 24 116 63 111 98 99 38 65 109 44 82 45 89 95 4 60 117 20 48 29 119 33 13 88 105 110 107 70 52 101 23 49 1 27 92 93 53 75 14 66 96 90 71 77 94 106 56 37 72 104 120 69 47 112 12 40 26 50 80 108 68 76 118 91 57 100 78 32 86 58 113 11 16 102 6 35 87 25 67 114 34 41 59 74 97 17 10 19 61 7 55 5 83 51 36 46 22 30 2 9 54 28 21 31 85 81 43 42 3 115 64 39 103 79 62 84 18 73 15 > 39 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.28 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 > 8.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 23 24 rings 6 16 17 18 20 21 22 rings 6 25 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004A78B000000008 > 74.0363 > 45.691 > 10554248 39 18410289259628393973 10985338 8 17463974927492491660 11374522 175 18267304236273228463 11386260 185 18260823830697524381 11720765 8 18343018908631578008 11796584 16 18040998487798137730 11828532 37 17749681791603503911 12166972 35 18060140916380850498 12202916 173 18338517444252105322 13533116 47 17917710206052185610 1361 2 18343863303533848926 13782708 43 18189062052711573211 14117953 113 18411984659377477302 14400156 350 18192706963923057196 14537116 161 18187643574804283287 14931854 50 18115885014044723126 15119646 104 17489873709193561647 15183329 4 18334577928121402681 19315092 285 17346319237878128666 21279426 13 18336260137967703109 221357 26 18336264561282559159 2215653 11 18411138021732066226 22224240 67 8790876381375276443 23559900 14 18410015463710368906 3004659 81 18186801396147230720 3044373 193 18411705404671927583 3459 83 18341621373802312993 4144715 1 18041852843256822571 4339292 15 18128826240772153630 4403749 210 17622156194045503000 44317340 157 18341612689736863315 46194498 28 18040719194902248764 5207 123 18411704249161810936 5372103 7 16661794222589801492 54076057 255 15285362824949839604 59682541 52 18412826906447472871 59755656 215 18114176415855662915 8988823 20 17275099552961682880 9831232 110 18335704953231237559 > 607.24 20.89 3.71 1.52 41.89 0.77 0 -8.08 7.94 -7.91 0.97 -0.98 -0.05 2.33 > 1286.553 > 339.9 > 2 5 10 $$$$