54452473 -OEChem-04272400123D 56 55 0 1 0 0 0 0 0999 V2000 4.3041 -3.4553 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -3.5758 1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -2.4888 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -1.2771 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 2.9374 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 3.1208 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -2.2929 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2077 2.5867 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.0707 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -2.3077 0.7387 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4950 4.2718 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 1.2773 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.2254 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 4.4604 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -2.1446 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -1.1915 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 1.1848 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 1.2307 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 -0.1407 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -1.0433 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 1.0346 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.0896 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 0.0820 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 -1.3339 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 2.1538 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 3.8612 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 2.1875 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 3.2924 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -2.4080 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 2.5727 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 3.3775 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -1.0138 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -1.2242 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.5385 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 5.2039 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 4.0978 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.2055 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 0.2965 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 3.5581 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 5.2921 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 4.6801 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -2.8558 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -3.4906 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.6819 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 1.3874 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 1.9933 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -0.4857 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 0.5042 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 2.2171 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 -0.3098 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 -0.0928 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 1.7290 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -1.7394 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -0.6037 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 0.6084 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -3.2575 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 43 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 3 0 0 0 12 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 14 41 1 0 0 0 0 15 16 2 3 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 3 0 0 0 20 53 1 0 0 0 0 21 23 2 3 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 54 1 0 0 0 0 M END > 54452473 > 1.4 > 1 53 55 87 62 74 82 89 16 24 66 20 47 97 22 92 35 17 81 50 94 96 5 72 83 86 18 95 58 13 44 49 46 98 14 70 79 77 60 32 36 37 7 71 11 85 68 12 75 43 38 69 67 51 2 45 61 4 42 31 90 41 56 40 54 33 34 9 29 78 57 88 93 76 63 30 26 23 73 25 80 48 64 8 21 52 15 84 28 6 39 59 65 27 3 10 19 91 > 30 1 -0.68 10 0.42 12 -0.29 13 -0.29 15 -0.29 16 -0.15 18 0.14 19 0.06 2 -0.68 20 -0.15 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.4 44 0.4 47 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 7 0.28 8 0.14 9 0.14 > 14 > 10 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 17 18 19 21 hydrophobe 5 5 6 8 11 12 hydrophobe > 24 > 1 > 1 > 0 > 4 > 0 > 1 > 1 > 033EE0F900000001 > 14.9118 > 50.817 > 14681490 219 18410858716309984580 17844677 252 18341335505168737315 23559900 14 18408879655904785409 3014063 31 18338514119609359796 5312625 73 18410575119350027307 7495541 125 18336825303723400555 > 470.43 15.86 5.52 1.06 26.79 3.81 -0.07 -7.52 1.23 -7.08 -0.48 -0.4 -0.18 0.82 > 895.454 > 286.9 > 2 5 10 $$$$