5282965 -OEChem-04242422283D 57 56 0 1 0 0 0 0 0999 V2000 -4.2776 2.0772 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -0.1403 -1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -3.4125 -2.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -0.3251 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.0983 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.2634 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 1.3628 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 2.7984 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 0.9156 0.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7709 3.7685 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 0.1627 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5800 3.1621 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 2.0022 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -2.5608 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -2.7344 -1.1909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -1.7843 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.1382 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -2.4724 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -1.4321 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 1.3356 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -1.6620 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -2.3262 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 0.2382 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 1.7025 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 3.1157 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 0.4844 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 1.9149 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 1.9565 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 3.3287 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 0.2839 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 4.1392 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 4.6402 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 0.8241 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 3.9491 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.8261 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 1.2283 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 2.3702 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -2.0525 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -3.5502 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -3.3847 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.7716 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.6729 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -1.8717 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -3.4749 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -2.5967 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 -0.7022 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 0.9048 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 2.0833 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 1.7861 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.5511 3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.6539 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -0.6617 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -2.4193 4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -3.3263 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -1.7315 5.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -4.2680 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 -1.0395 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 11 1 0 0 0 0 2 52 1 0 0 0 0 3 15 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 5282965 > 1.6 > 1 17 15 67 18 60 23 37 80 12 68 22 81 3 42 43 27 65 84 82 62 25 10 36 13 75 21 87 63 38 11 74 97 29 47 33 89 71 19 46 61 94 35 70 77 78 91 90 16 69 26 86 8 88 34 58 44 45 92 54 85 28 79 76 14 7 40 59 9 20 53 51 73 57 24 96 56 39 66 32 52 4 72 6 5 50 2 31 55 83 95 30 64 48 41 93 49 > 18 1 -0.68 11 0.42 15 0.42 17 -0.29 19 -0.29 2 -0.68 20 0.06 23 0.66 3 -0.68 4 -0.65 43 0.15 46 0.15 49 0.4 5 -0.57 52 0.4 56 0.4 57 0.5 9 0.28 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 14 16 18 21 hydrophobe > 23 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 00509C9500000001 > 14.9133 > 55.887 > 10764073 3 17758443808064964723 107951 10 18040725791871749225 11244481 83 13554796312665185704 12156800 1 14610316793509454164 13947920 75 18413108351950275644 13994607 96 18115895007984545974 14251757 17 17985259922358752604 19930381 70 16542130213656210166 23419403 2 16399790264650069674 35225 105 17681874934644906954 445580 8 18266447729150770984 9981440 41 17189237826608156536 > 443.98 6.78 4.86 3.01 3.09 0.86 3.07 3.25 -4.21 0.26 1.35 -0.76 -3.89 -0.43 > 833.042 > 275 > 2 5 10 $$$$