3342391 -OEChem-03292405083D 56 59 0 0 0 0 0 0 0999 V2000 -4.1379 -0.7032 -1.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 2.0897 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -3.7453 0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 3.0265 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 0.6245 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -1.6818 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 1.1687 -0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 0.5133 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 1.3093 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 2.3746 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -0.2300 1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 1.7011 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -1.7046 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -2.0108 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.2506 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -2.1075 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -2.5817 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.1770 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -0.7450 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 1.8106 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -3.0094 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 1.0608 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 2.0344 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -2.5466 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -0.0314 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 1.5563 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -0.6291 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 1.7384 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 0.9508 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 -0.1400 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.3351 -2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7285 -0.5245 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 0.9633 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 0.6638 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 1.7302 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 3.2572 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 2.6632 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 0.1023 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -0.0882 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 -2.2858 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.0546 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.4506 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 -3.0768 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -0.7617 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -0.0663 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 -4.0734 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 1.9343 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 3.0892 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -3.2695 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 2.4151 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 -1.4852 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 1.8741 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 1.3341 3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 -0.6108 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 1.1938 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 1.1414 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 24 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 3342391 > 1 > 1 70 96 204 128 50 192 208 145 52 106 77 165 3 135 55 129 110 201 181 83 150 102 49 73 48 26 210 76 6 151 66 120 25 178 193 167 113 149 216 37 162 156 130 214 179 47 78 54 64 139 98 185 14 103 89 122 138 169 59 85 194 71 195 15 38 160 202 141 36 171 11 140 56 61 17 187 68 126 10 67 200 170 97 7 196 101 75 93 153 108 168 58 177 226 209 90 159 119 132 19 92 27 219 191 166 86 41 8 53 161 180 218 224 174 35 29 34 22 118 82 220 23 99 154 143 184 46 222 32 74 69 215 63 221 183 88 123 2 20 39 43 24 206 164 105 172 173 175 152 211 9 79 137 199 57 157 186 127 207 142 148 114 107 109 212 30 40 51 133 18 147 223 155 112 42 225 45 117 5 190 131 4 72 144 100 44 205 65 87 158 176 21 94 203 197 31 81 121 189 115 136 217 91 62 198 80 163 33 60 227 95 111 188 124 28 84 134 12 213 16 116 104 125 146 182 13 > 40 1 -0.2 10 0.06 11 0.3 12 0.57 14 0.3 15 0.12 16 0.09 17 0.54 18 0.1 19 -0.15 2 -0.57 20 0.54 21 -0.15 22 0.09 23 0.44 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 -0.29 29 -0.15 3 -0.57 30 -0.15 31 -0.3 4 -0.57 44 0.37 45 0.15 46 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.48 8 0.3 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 6 donor 5 5 8 9 10 12 rings 6 15 16 18 19 21 24 rings 6 22 25 26 27 29 30 rings 7 1 7 15 18 20 22 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0033003700000001 > 94.0866 > 45.689 > 10674148 151 18059584616171407508 11115154 58 17341218805601643551 11578080 2 18127128577148380793 12390115 104 17917713508750478899 12422481 6 18261672567336464141 12633257 1 18341044216107963532 12925494 130 18052535474383344121 13583140 156 17316179351569083610 13782708 43 14852430049358393576 14114211 80 18269559502267160110 14251751 18 14201116825246124000 14341114 328 18060415802719544632 1454969 45 18341325678458072671 14747281 78 14907915850976008539 14784336 7 17696738232093290663 14790565 3 18342457045230165418 14840074 17 18113616828629448060 15163728 17 16486983860309935519 15297060 5 18340772654411020538 15840311 113 18128830659717643097 16126227 98 18270121352666924968 18393751 57 18409731746983042507 19377110 9 18412263947798745403 21458453 9 18262807392216873969 21623110 236 18411407406618035655 3680242 22 18410285888095020602 392239 28 18270396088211869315 50009960 94 17244732270876002683 5104073 3 18189056391342757505 9982175 49 17825673515143979236 > 609.26 15.34 3.54 2.03 11.06 1.66 0.05 -6.92 -9.22 1.55 0.66 -1.57 -0.71 -1.76 > 1295.826 > 339 > 2 5 10 $$$$