60265381 -OEChem-04202412073D 56 58 0 0 0 0 0 0 0999 V2000 2.9915 0.4723 -2.6268 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -0.6666 -1.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -3.1160 -0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 2.2838 -1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -1.6301 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 2.1285 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 1.0180 -0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.6858 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 2.6647 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 0.3885 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 2.3789 2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 1.4595 3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 0.4425 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -0.8408 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -0.7324 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 -2.0159 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.9616 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 1.9809 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 1.3878 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 1.1691 -2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 0.5230 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.6286 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 0.0306 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -4.3299 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -1.0273 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 0.6283 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -1.4876 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 0.1681 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -0.8899 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -2.7408 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 3.5692 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 3.0001 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 1.7139 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 2.6851 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 3.2838 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 0.8491 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 0.9708 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 2.4137 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 1.4186 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.9381 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 1.8829 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -2.9341 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 1.3747 -3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 0.4924 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.2639 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8305 1.0998 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -4.3547 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 -4.5194 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -5.1455 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 1.4624 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -2.3107 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 0.6352 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -1.2476 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -3.0797 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -3.5638 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -2.4576 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60265381 > 1.2 > 2 34 69 121 120 106 21 44 112 67 57 135 90 117 56 25 111 41 65 58 102 45 134 52 88 31 101 93 63 26 116 7 77 119 46 35 136 50 61 107 128 81 40 115 73 30 37 95 60 64 79 103 114 85 72 9 109 84 47 127 100 14 17 122 125 86 36 78 87 124 76 19 39 28 66 70 91 49 80 13 18 54 131 22 105 118 110 8 38 75 113 108 62 24 133 130 51 53 5 89 98 104 99 129 123 82 16 94 33 97 132 42 96 32 55 20 74 43 23 68 59 71 27 83 48 10 126 92 11 29 15 1 12 3 4 6 > 37 1 -0.08 10 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 0.72 19 0.14 2 -0.36 20 -0.11 21 0.33 22 0.28 23 0.05 24 0.28 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.57 8 0.14 9 0.3 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 8 11 12 hydrophobe 5 1 7 19 20 21 rings 6 10 13 14 15 16 17 rings 6 23 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039793A500000002 > 107.4976 > 50.753 > 11135926 11 16590306188101565500 11513181 2 17987521394550448982 11552529 35 18272653424496712578 12166972 35 18043245940793922934 12553582 1 17823443546664616868 12596602 18 18342454902537285266 12633257 1 18270695177140066128 12788726 201 17169250577451710349 13383668 40 17843395444103388411 13583140 156 15482120340625448372 13782708 43 16701759180757066422 14068700 675 18198902694269086491 14251757 17 15430326853240645080 14508693 111 18267029542838348746 15183329 4 14562520778532268572 15361156 5 16660084399544465646 17857418 61 18186799167470673576 19315092 285 17977666734002565047 20511986 3 18261381248331536960 20775530 9 17693390240630420607 21049683 118 16769031523759838561 21223535 225 15502914373249159255 21304303 282 18057041312257997921 21458453 9 16414057793783230898 23559900 14 18268417091915591217 339767 52 18409724071443291950 392239 28 18410012118479874504 4098825 35 16660650691145959629 4394409 98 18270668870850838327 46194498 28 13985816020578187476 463206 1 18050574233454791987 57527585 103 17533527696376182251 613672 6 17845944030030149759 > 587.8 13.5 3.52 2.65 15.06 2.91 0.11 4.75 -0.87 -4.42 -0.39 -1.58 -1.59 -2.9 > 1242.33 > 334.5 > 2 5 10 $$$$