42065142 -OEChem-04192412193D 49 51 0 1 0 0 0 0 0999 V2000 -1.8633 -0.9436 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.3445 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.4905 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 1.5035 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 0.7633 -0.0864 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9340 1.2447 0.8851 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -0.2938 -1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.3891 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7887 2.8475 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 3.6438 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 1.5000 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 2.9369 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 1.2527 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -1.2019 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 1.3511 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -1.6457 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -0.9627 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.3025 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -1.8501 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 -1.1669 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -1.6107 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -0.0499 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -0.9627 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -2.2057 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -1.5126 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -2.4938 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 0.8672 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 2.8580 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 3.3505 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 4.6440 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 3.7858 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.4829 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 1.0442 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 3.4879 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.9408 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.2749 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 2.0032 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 1.1025 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -1.8378 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 -0.6139 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 1.7209 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 1.9929 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 -2.1950 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -0.9797 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4388 -1.7694 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.7279 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 -2.9485 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -1.6876 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 -3.4561 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 42065142 > 1.2 > 1 118 6 16 111 99 54 68 69 66 76 83 48 101 42 57 49 116 19 23 10 112 28 77 33 56 88 72 59 128 21 53 119 65 12 55 41 81 75 2 125 94 108 109 26 79 50 110 22 30 96 5 113 86 90 27 73 40 91 126 105 120 46 107 87 4 29 71 8 95 100 70 63 51 130 115 67 123 35 32 17 58 78 89 36 98 31 103 114 62 25 74 7 102 82 104 45 39 3 15 97 11 80 92 43 47 64 9 127 106 13 52 14 93 124 85 61 117 34 20 37 24 129 44 121 84 38 122 18 60 > 33 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.65 38 0.37 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.73 7 -0.62 8 0.36 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 19 20 21 rings 6 5 8 9 10 11 12 rings 6 7 22 23 24 25 26 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0281DCF600000001 > 47.4773 > 40.615 > 10 15 12463568508335038478 117089 54 18195816163731511646 11809386 21 18189892029022859850 11991303 11 17825101502910062877 12166972 35 17822014254541554599 12422481 6 17917724473902010999 12633257 1 16845293911722460713 12760667 363 18412542119829580339 13004483 165 18270676579815544941 13533116 47 18341048626875495480 13551218 46 18273215313282423430 13782708 43 17989485216695263959 13914758 101 18202281390901698123 14118638 360 18411703201628075840 14211702 104 18410291402257820416 14216079 64 18412261748907657383 14347332 77 18411696556574781458 14420673 8 18053105021822665478 14840074 17 18131351946526816263 14866123 147 18338520725400566337 14955137 171 18266462190912487051 15042514 8 18410858729094899913 15183329 4 17167577189473153110 15927050 60 17979353063059728537 1813 80 17822009835062833644 19301679 30 18341625827936632179 19958102 18 17967801743852819943 20403669 9 18412826885062690542 21279426 13 18260255357378625797 21521721 280 8574441950001591791 21682296 61 18337391643081387995 21703447 108 18338508742415845992 23175994 123 18263077881210767149 23536364 44 18188475914060447901 23559900 14 18188487016271287257 2748736 6 9295294915075663215 3004659 81 17749667493150953924 44062 13 18267586806449820176 463206 1 18266171919162720175 508706 21 18339092479836770070 5104073 3 18202560649448788800 513202 73 18413108342780046813 56633871 153 18272088365799413967 59755656 215 18336540508979238501 59755656 520 18121777236496506037 7970288 3 18266178520812199835 > 506.37 16.21 3.58 1.33 9.93 2.44 -0.1 -15.45 -0.35 -1.12 0.12 0.05 -0.35 0.07 > 1051.393 > 287.7 > 2 5 10 $$$$