5280363 -OEChem-05102423553D 59 59 0 1 0 0 0 0 0999 V2000 -4.0152 -0.4171 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 2.2320 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 4.4487 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -1.7116 -2.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.3725 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -0.4871 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2198 1.0027 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5568 -0.8768 0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5163 1.0722 -0.7458 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3281 -0.1864 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.7495 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.5327 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -2.1758 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 2.5646 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 3.0958 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1871 -3.1028 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 3.0979 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 1.7160 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -2.8440 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 1.7288 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -3.7378 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 0.3406 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -3.4930 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.4105 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -2.0881 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -1.0512 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 1.5905 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -1.9625 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 1.1126 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -0.8449 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 0.0403 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.1619 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -0.3470 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 1.0412 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -0.6649 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 2.2256 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.4809 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 3.0642 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 2.5285 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -4.1001 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 3.8080 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 3.4859 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 1.0293 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.3070 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -3.0291 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -1.7969 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 2.3805 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 2.1731 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 4.4451 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.5800 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -4.7913 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.1134 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.3106 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -4.1866 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -3.6868 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8329 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 1.0303 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.5916 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -0.8071 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 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 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 5280363 > 1.2 > 1 84 118 101 68 16 63 61 5 31 78 123 104 89 99 109 10 48 105 108 79 117 8 94 17 53 115 19 38 74 58 85 22 59 97 93 20 7 76 70 9 86 39 25 125 27 80 33 119 72 90 43 29 111 66 71 45 41 92 24 107 34 37 103 124 75 121 95 55 65 91 113 77 35 112 47 40 42 82 67 2 122 110 44 60 120 14 126 12 64 57 54 88 32 21 127 106 96 26 49 102 11 56 114 69 52 50 4 36 28 23 98 46 73 116 3 15 62 6 81 87 100 13 83 51 18 30 > 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 > 13 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings > 25 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 0050926B00000001 > 30.7 > 66.031 > 12539773 59 16180210559652496130 12788726 201 17048798314240247638 13402501 40 18340774741538513494 17921350 177 18046360883574662068 20531524 4 18262248715745426486 22113638 7 18190162650559431704 23598288 3 17547292662985058940 238918 7 18342727495521653858 3493558 16 17771320240204279678 > 485.14 7.7 5.35 2.66 2.03 0.32 0.66 -3.51 -4.96 2.25 2.76 2.33 2.2 1.94 > 945.478 > 292.5 > 2 5 10 $$$$