5353667 -OEChem-04252409173D 56 56 0 1 0 0 0 0 0999 V2000 -4.3693 0.4976 -1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 0.9038 2.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -2.8784 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -3.6367 -2.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 0.9779 -0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9540 0.3540 -1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6385 0.1998 1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3807 1.1908 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 1.4173 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -0.0098 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 2.3996 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -1.2165 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.6252 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 2.4400 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.4176 2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 2.6923 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 2.4687 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -2.1084 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 2.6769 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -1.6132 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.3016 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5258 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.3907 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.7452 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 2.0468 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.6462 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -0.7701 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 0.7153 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.1652 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.7278 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.8824 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 0.9801 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 3.0874 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -2.1099 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 3.6456 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.9516 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 1.4222 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 3.1210 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4606 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.0301 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 3.7191 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 2.0219 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.4504 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 3.1575 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -3.1295 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 1.9773 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 3.6958 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 2.5136 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -0.5972 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.3271 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -2.3875 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -2.0456 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -0.5270 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.8843 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -0.7841 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -3.7666 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 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 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 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 21 1 0 0 0 0 20 49 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 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 5353667 > 1.6 > 1 35 60 101 88 48 38 120 110 14 109 82 94 12 28 41 79 107 89 36 20 50 87 21 56 52 37 39 3 43 47 104 70 17 92 100 106 26 102 31 40 15 99 122 57 114 105 63 44 8 108 71 34 91 98 103 67 18 121 51 112 76 85 80 55 24 19 123 5 59 13 97 84 4 65 32 30 69 73 46 124 2 22 86 113 90 64 45 117 78 72 16 6 58 111 66 27 42 118 83 77 61 96 115 25 33 74 119 29 116 9 68 23 53 54 11 95 62 75 49 10 93 7 81 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 24 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0051B0C300000001 > 8.2443 > 45.73 > 12156800 1 16902092599375309731 13402501 40 17821997718706981384 20764821 26 17458638816803905037 23419403 2 18334577893777559936 238918 7 18115292484519152736 35225 105 17190416472712416157 > 470.43 7.57 4.45 3.32 0.08 0.75 0.16 -5.59 -4.21 4.27 1.39 -0.63 1.72 3.03 > 901.403 > 287.1 > 2 5 10 $$$$