57187768 -OEChem-05082402483D 59 59 0 1 0 0 0 0 0999 V2000 5.3770 0.3801 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 3.8838 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -4.2254 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 -0.3929 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 1.6517 -2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 1.5267 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9636 0.4280 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2101 1.0553 -0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2080 2.4999 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 1.4176 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 2.7743 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 2.2648 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -0.8488 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 2.1800 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -2.0257 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 3.0053 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -3.3072 -0.6899 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8489 -3.9715 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 2.6396 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -3.0580 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 1.2120 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -3.6897 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -2.8089 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 0.8853 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -3.4763 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 1.5465 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.2360 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 1.0166 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 3.1754 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 2.6123 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.7285 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 0.3742 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 1.9036 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 3.3137 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.8035 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 2.5416 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 1.1330 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 0.8570 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -2.0792 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 2.9136 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 4.0645 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -3.1484 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -4.2965 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -4.8920 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 3.3384 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 2.8017 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -2.1213 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.7925 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -4.6503 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -3.9110 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 1.0797 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.4937 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -3.8275 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -2.5995 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -1.8464 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -4.4285 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 -3.6691 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -2.8304 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.6134 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 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 9 11 1 0 0 0 0 9 29 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 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 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 16 41 1 0 0 0 0 17 18 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 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 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 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 57187768 > 1.2 > 1 107 64 12 174 135 192 195 170 172 190 165 88 39 117 181 25 59 57 148 177 5 183 133 104 55 132 2 69 45 63 112 191 184 56 77 72 182 46 130 62 34 8 36 178 140 175 82 163 49 87 92 44 120 176 89 119 114 96 147 93 142 141 155 160 95 125 180 35 91 65 20 76 196 108 90 151 68 126 42 139 105 143 84 83 124 38 16 94 61 127 167 166 159 123 85 33 48 66 128 153 186 7 58 116 169 144 109 115 71 28 26 27 194 50 99 41 103 121 19 193 131 47 122 162 37 52 70 74 97 86 150 134 17 40 138 158 157 145 161 189 79 106 154 146 60 53 118 111 188 30 164 149 171 136 81 185 21 98 15 43 67 54 6 101 22 9 187 168 23 32 73 31 110 100 24 179 137 13 18 51 80 173 129 78 3 152 75 4 29 11 102 156 113 10 14 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 3 > 1 > 0 > 1 > 0 > 1 > 3 > 03689DB800000001 > 21.1458 > 66.031 > 10688039 33 17683249423233023923 1100329 8 18050016493296505722 13402501 40 18194688305144696763 14931854 50 18341604898397274333 15250474 111 18129653085509235077 16067689 391 17628106428520060350 17138139 8 17916565635774970109 20028762 73 18201996583056740020 20764821 26 18196368345799962151 21054139 6 18273209777576098140 21304303 94 18337378362941820833 21857420 4 15662759999754163285 373842 8 18410569548973195338 3882209 13 15662796223519055931 4283 87 17836644120048148115 463206 1 17834403319577045257 50150288 127 16986625021073101969 66674814 147 18191856838842368275 > 485.14 10.24 6.87 1.35 4.07 5.85 -0.24 -3.8 -3.5 0.4 1.35 2.18 -0.33 2.08 > 945.118 > 292.9 > 2 5 10 $$$$