35028620 -OEChem-04192412043D 55 54 0 1 0 0 0 0 0999 V2000 5.2829 -0.7806 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -0.2270 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 -1.4131 -0.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -0.4247 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8441 0.9869 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -1.4846 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 2.0823 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -2.7508 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 2.3078 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -3.0184 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -0.2946 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -2.0773 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 0.3708 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.0955 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 1.8715 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -2.1314 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 2.2484 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 2.7086 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 0.2441 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -1.1494 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 2.1630 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 1.2715 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -0.5986 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -0.4127 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 1.2724 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.9624 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -1.0964 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 -1.7366 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 3.0200 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 1.8491 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -3.4906 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 1.4374 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 2.5167 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 3.1630 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -1.6246 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 -3.9815 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -0.0464 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -1.3834 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 0.0006 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -0.0214 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -2.3930 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -1.0535 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -0.1723 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 1.1754 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 2.3143 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -3.0807 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 2.9993 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 1.3260 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 3.7780 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.3937 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.3714 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -1.3805 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 2.8970 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.3055 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 -0.6866 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 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 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 35028620 > 1.6 > 3 56 23 75 21 9 15 82 34 60 41 36 61 86 96 47 72 20 64 29 84 88 1 81 2 83 48 13 63 49 19 70 12 79 62 37 22 55 11 77 43 94 92 10 58 8 71 97 87 67 26 98 66 5 52 32 30 78 44 69 39 93 76 25 65 18 7 35 53 80 91 74 51 46 45 31 38 85 16 6 73 14 40 24 50 57 17 95 33 54 4 59 42 89 28 90 27 68 > 29 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.14 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 02167E8C00000003 > 17.1402 > 35.578 > 12467345 10 18060148604615345065 12596599 1 17697321716253764334 12633257 1 10591469548214230380 13402501 40 18261957448380405196 1361 2 18264774435789303340 14251732 17 9367347037784042543 14251757 17 18260266347735744919 14251764 3 17458348520207000380 14251764 30 17275102799925869143 14932701 244 18340202990622213064 19930381 70 18408323263691536396 20429585 67 18407761430524193521 23419403 2 18044965564474281595 238 59 18262800653877486948 57359948 33 15287290231323935039 > 455.72 10.51 3.52 2.23 6.11 0.26 0.94 1.37 -3.18 -2.69 -0.03 0.74 -0.41 0.77 > 862.363 > 278.9 > 2 5 10 $$$$