60208746 -OEChem-10101916023D 52 51 0 1 0 0 0 0 0999 V2000 -1.1873 1.1099 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.7915 0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 1.7284 1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -1.4722 1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.9460 -0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7471 0.7259 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 2.6212 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -0.3796 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 3.0046 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.5760 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -1.4912 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -0.1007 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -1.3645 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 3.0637 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -2.6082 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.2181 0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4773 0.6296 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -0.4256 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -3.6981 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -3.4386 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 0.2783 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 1.0628 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 3.5064 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 1.9559 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -0.7994 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 0.0286 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 3.3200 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 2.6114 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 3.8939 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -1.9053 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -1.0716 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -1.0827 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -1.9990 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 2.2204 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 3.8038 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 3.5316 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -2.1977 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -3.0476 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -2.5522 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -1.1647 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 0.4783 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -0.8014 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 0.0461 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 1.6064 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 0.8186 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -4.1517 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -3.2964 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -4.4869 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -3.1406 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -4.0443 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -4.0666 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -2.0444 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 60208746 > 1.2 > 1 109 113 30 93 65 16 35 82 70 15 87 99 44 76 46 111 89 90 37 24 100 52 59 47 85 42 49 67 81 31 39 101 55 33 5 22 20 102 56 14 118 61 103 119 79 21 68 74 92 60 107 72 94 73 7 62 125 51 19 75 66 50 115 108 116 91 86 120 6 105 88 10 98 80 114 8 96 63 122 26 83 77 123 126 28 110 12 45 112 84 3 34 71 32 64 29 117 38 43 41 58 17 18 69 36 124 95 13 27 48 104 2 97 53 23 9 78 57 121 25 4 54 40 11 106 > 9 1 -0.15 10 0.66 12 0.28 16 0.28 2 -0.28 3 -0.57 4 -0.68 5 0.06 52 0.4 > 11 > 9 1 14 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 9 hydrophobe 3 12 17 18 hydrophobe 3 5 6 7 hydrophobe 3 8 11 15 hydrophobe > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0396B66A00000001 > 34.3436 > 45.999 > 10064457 181 16178800998409140443 10616163 171 17831296477447322939 11680986 33 18337957890930934410 12553582 1 18268722606092853870 12788726 201 17202507587735819985 12839892 36 18123450942427944488 13533116 47 18272367616283128219 14178342 30 18050850210698757737 20600515 1 18129948866847785778 20671657 53 18338520737778851484 20832881 197 18266744588995676393 22113638 7 18340481171269947870 23402539 116 18054503612828321918 23419403 2 17484200164527050648 23559900 14 18412255160643863104 3027735 51 17688582767175661687 394222 165 15049737599150047089 7364860 26 18341332288043229088 81228 2 17982463602750227738 9709674 26 18265330801478062887 > 388.11 6.93 4.79 1.22 1.13 1.9 -0.02 3.51 -0.86 -5.6 0.02 0.45 -0.46 0.88 > 733.992 > 242.2 > 2 5 10 $$$$