14539881 -OEChem-09042105513D 58 59 0 0 0 0 0 0 0999 V2000 5.2341 1.5777 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 4.1291 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 2.9990 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 0.3510 2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3960 -2.3002 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -3.8759 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -2.6283 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -0.1935 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -4.0320 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 0.9633 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 -1.4577 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 1.1811 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -2.7730 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 1.7875 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 2.2462 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -2.9581 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 3.0820 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 2.8527 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -2.0687 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 2.4650 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -2.0833 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -1.0176 3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 1.4999 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 1.8490 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 0.7493 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 0.0552 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 0.4509 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -0.9762 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -0.5805 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -1.2940 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -3.8696 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -4.7587 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 0.0393 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -0.3121 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -4.9940 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -4.1014 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -1.4134 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 0.5245 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -3.5417 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.8616 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -3.0787 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.9128 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 3.4993 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 3.4964 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -2.3169 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.0960 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -2.8004 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -0.0180 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -1.0687 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.1488 4.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.4526 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.6603 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.5902 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 1.0025 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -1.5287 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.8234 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 1.1004 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 -2.6842 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 24 2 0 0 0 0 4 26 1 0 0 0 0 4 57 1 0 0 0 0 5 30 1 0 0 0 0 5 58 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > 14539881 > 1.2 > 1 65 119 256 40 144 192 161 258 210 64 162 252 147 49 143 241 215 172 81 115 181 173 221 137 54 130 197 227 31 218 47 102 237 89 267 97 6 163 76 178 151 116 168 185 77 245 209 260 107 238 159 149 90 170 101 217 272 104 177 120 263 232 182 78 225 26 74 141 16 276 75 239 21 132 153 254 169 275 165 203 246 157 164 33 200 154 63 233 223 138 261 277 171 180 98 231 265 127 4 248 124 152 219 224 135 38 58 148 220 95 114 53 86 228 110 274 134 42 250 139 176 80 166 103 155 46 199 201 188 222 93 175 71 187 32 129 3 62 226 24 88 145 262 190 255 142 82 69 264 113 68 156 196 194 247 108 271 41 269 234 268 96 29 251 99 13 160 133 91 202 117 216 23 67 136 243 100 109 18 118 35 211 131 204 174 198 111 51 158 10 207 30 106 193 52 184 59 183 60 37 66 73 235 249 9 253 48 273 195 205 259 5 186 72 7 11 14 36 2 128 34 84 122 56 236 45 212 242 27 15 257 61 266 244 105 126 25 83 44 206 94 125 179 167 191 121 230 22 189 229 213 85 50 123 87 208 140 70 146 43 12 112 150 270 79 20 240 19 39 28 214 17 92 57 8 55 > 43 1 -0.53 10 -0.14 11 -0.29 12 -0.15 13 0.14 14 0.08 15 0.03 16 -0.29 17 0.08 18 -0.15 19 -0.28 2 -0.53 20 -0.18 21 0.14 22 0.14 23 -0.14 24 0.47 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 37 0.15 38 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 5 -0.53 51 0.15 52 0.45 53 0.45 54 0.15 55 0.15 56 0.15 57 0.45 58 0.45 6 0.14 7 -0.28 8 0.28 9 0.14 > 8 > 10 1 1 donor 1 13 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 19 21 22 hydrophobe 4 6 7 9 16 hydrophobe 6 10 12 14 15 17 18 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 171 > 00DDDC6900000001 > 76.8089 > 50.752 > 10074138 170 16975858877886838200 11421498 54 16486711215770018120 114674 6 18338523035712909708 11991303 11 17684645824739445420 12107183 9 17843144514739454097 12147406 95 18337653244932716343 12156800 1 17054674001843160258 12597179 24 18122906701352395656 13383661 66 17544494397646307435 14251757 17 18115890553887260402 144659 178 17829603968223299467 15001296 14 18272373122341953815 16993438 75 16683714321559467648 17138139 8 18117576028552355566 20028762 73 18196368341024732558 20567600 347 18261390087637969600 21703447 108 18271513282579452385 22393880 68 18187642453986565717 238918 7 18118135885743916338 4394409 98 17034422779907424373 444735 86 18409160030805463607 463206 1 17829617158166961648 5265222 85 15025001340610861582 6669772 16 18266173014753160440 86090 222 18042706059510600251 > 588.04 11.47 5.3 2.27 17.13 0.52 0.96 3.51 -3.87 -5.77 0.95 -0.95 1.72 -0.19 > 1235.118 > 331.4 > 2 5 10 $$$$