5375662 -OEChem-09042102513D 46 48 0 1 0 0 0 0 0999 V2000 -3.7667 -0.7284 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 1.9511 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -0.2885 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8182 -2.5392 1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -1.3603 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.0436 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -1.1750 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 2.2518 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 0.1055 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 2.1565 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 0.5797 -1.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0209 0.3609 0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9861 0.0974 -1.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8194 -1.0880 -0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0769 -1.4185 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 0.9230 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -1.2036 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 0.1480 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 0.8128 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 2.7833 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 0.7386 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -0.3052 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -0.7493 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 -1.8402 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -0.2559 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 0.0070 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 1.2380 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 0.8759 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -1.9788 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 -1.6534 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -0.5894 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 2.0497 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 0.4963 -2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -2.0933 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 -3.2895 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 3.8583 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -0.8983 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 1.5015 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.2520 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -0.7487 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -2.7033 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -2.1901 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 0.4165 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.1010 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 0.2802 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 -0.6149 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 37 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 5375662 > 1 > 1 218 83 274 229 16 95 280 80 86 257 3 114 244 192 14 10 248 254 219 72 233 245 87 252 31 127 151 27 166 236 220 188 213 121 70 96 266 33 265 240 52 144 156 203 183 287 100 94 23 131 120 128 21 9 204 205 193 174 149 234 194 285 182 210 153 224 82 104 67 152 57 237 110 154 17 135 189 148 145 49 115 217 41 90 125 172 118 264 63 169 29 19 275 64 269 35 20 51 161 216 4 230 112 59 105 226 272 73 191 28 74 137 239 263 133 40 150 273 206 134 2 7 119 66 238 93 165 53 113 77 246 55 176 173 147 198 281 185 260 45 231 202 60 271 39 155 36 12 102 47 258 278 270 187 251 84 159 54 255 179 48 99 37 78 11 158 249 6 71 195 15 222 98 68 18 97 178 89 81 61 50 69 227 267 171 44 13 276 32 146 164 163 42 107 209 207 162 88 91 65 30 167 256 58 157 85 199 139 22 277 43 143 279 201 76 5 221 175 228 24 211 130 262 116 284 160 261 268 38 101 8 241 253 200 75 259 141 123 138 283 103 288 109 34 122 62 168 215 232 117 225 247 235 25 180 186 79 132 242 184 129 170 124 177 181 126 26 92 197 214 111 106 250 282 208 56 243 46 142 212 108 136 140 286 190 223 196 > 33 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.47 21 0.51 22 -0.29 23 -0.28 24 0.42 25 0.14 3 -0.68 32 0.4 33 0.4 34 0.15 35 0.4 36 0.15 37 0.4 4 -0.68 40 0.15 46 0.4 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.87 > 7 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 6 7 17 cation 3 6 8 16 cation 3 8 10 20 cation 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 8 10 16 18 19 20 rings > 25 > 0 > 4 > 1 > 0 > 0 > 1 > 3 > 005206AE00000001 > 51.7583 > 91.958 > 12166972 35 18113905974533956380 12236239 1 14201386175941478177 12760667 363 18059857242792269240 13533116 47 17632574994235943928 13631057 29 12324540774284867273 13685833 64 18201441385271445834 13782708 43 18263078967442081747 13862211 1 18202279204283381006 14123256 34 18341898493645196970 14508225 48 18410290294616142508 14955137 171 18271810180550835209 15183329 4 17095522864638274604 15510800 12 17916600752335392022 18222031 100 18202271516270900400 21150785 3 17167867482566283414 21267235 1 18411986874804791290 21279426 13 18411408497392737136 21365058 113 18113902701215469796 21682296 61 18343866632111767675 21792961 116 18334292020348162731 22224240 67 8574427655955226813 2297311 6 17967250919003330165 2303208 19 18410574015348201762 23081809 10 16128373821867562864 23198884 109 16298389037417840544 23402539 116 17775000167745284336 23522609 53 17773345442265857832 23559900 14 18341888632891175400 23569943 247 17703509879006257190 24771750 20 17686064199076753396 2838139 119 14996285803717933470 3004659 81 18260265244773064760 312425 54 14692574308237191326 3383291 50 18413669128102535466 465052 167 18273219724793727734 5758199 1 11746936460493332941 59755656 215 18409444778278637283 6138700 20 18342175536231677102 636775 8 18339374006912244430 > 460.24 18.68 2.22 1.37 20.46 0.87 -0.67 -13.79 -4.69 -0.34 0.59 -1.19 -0.09 2.14 > 973.732 > 254.3 > 2 5 10 $$$$