6442272 -OEChem-03282414363D 55 56 0 1 0 0 0 0 0999 V2000 3.8099 -1.0180 1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -2.1076 -1.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.9279 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.6207 2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -1.6493 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -0.9596 -0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.2652 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -1.0447 0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7872 -0.3657 0.8664 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4228 -2.2641 -0.5066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5941 -1.1910 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 1.1182 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -3.5443 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 1.9199 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 1.3849 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 3.0923 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 4.0846 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 4.3029 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 3.0344 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 2.5373 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 1.3188 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 1.3313 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 0.1845 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -1.0762 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -2.1715 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -1.2029 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -2.2994 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -1.8424 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.5055 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -2.9748 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -3.7276 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -4.4080 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -3.5053 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -2.0817 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 1.0532 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 2.1195 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.5387 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 3.3903 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 3.8115 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 5.0429 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 5.0249 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 4.7592 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 2.5278 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 3.0784 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 1.2139 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 0.6843 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 2.3332 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 0.2170 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -3.0705 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -3.1821 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -1.4492 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -2.4550 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1752 -0.9153 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -2.6462 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -2.1318 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 6442272 > 1.2 > 25 42 284 293 71 305 246 154 60 313 307 332 281 120 205 288 314 102 15 94 8 77 199 153 214 304 50 192 105 14 27 88 51 213 194 249 262 56 270 184 328 85 11 86 108 257 131 74 268 266 223 231 16 286 182 59 54 22 256 240 104 23 273 58 322 1 263 55 237 3 317 187 185 40 28 302 162 233 298 234 260 5 30 271 79 235 112 276 96 165 211 35 111 87 303 229 254 136 206 195 285 238 168 133 76 124 315 219 92 147 20 46 32 222 274 290 151 171 148 157 228 107 253 125 279 329 215 144 289 6 272 132 137 149 321 311 324 278 61 118 310 172 90 43 255 167 200 221 306 83 41 191 316 7 113 243 236 169 241 175 325 203 62 308 291 121 170 176 12 251 98 295 122 248 29 292 204 31 53 267 166 164 180 66 143 70 141 224 89 100 138 82 226 210 294 13 155 283 327 95 173 197 34 73 207 189 217 190 193 319 126 106 277 318 297 52 75 103 39 101 38 93 275 218 81 258 49 309 140 245 63 212 331 117 97 110 33 300 152 230 69 37 287 326 330 225 161 163 36 67 145 48 119 261 209 242 296 109 227 142 21 181 178 174 135 282 116 247 115 259 183 19 128 269 80 160 239 299 252 44 159 202 129 57 17 264 186 64 312 84 123 280 198 301 130 26 72 78 179 91 201 24 127 150 265 216 158 9 18 244 232 220 250 320 114 134 65 156 146 323 188 99 4 10 47 45 208 68 139 196 2 177 > 35 1 -0.3 10 0.68 11 0.63 12 0.56 14 -0.12 15 0.14 16 -0.29 17 0.14 18 0.14 19 -0.29 2 -0.68 20 -0.15 21 -0.14 22 0.14 23 -0.15 24 0.01 25 -0.29 26 0.71 27 0.14 28 0.28 29 0.1 3 -0.57 30 0.37 34 0.4 38 0.15 4 -0.57 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.73 8 -0.05 9 0.15 > 9.6 > 12 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 4 16 17 18 19 hydrophobe 6 1 7 8 9 10 11 rings > 28 > 2 > 1 > 4 > 0 > 0 > 1 > 6 > 00624D2000000019 > 73.0492 > 60.947 > 11014199 57 18409736123121700017 12422481 6 18340225016074383065 12553582 1 18265610055883094973 13122387 1 17906724813269082028 13402501 40 17767400175944056396 138480 1 14303284076985844540 14117953 113 18124316000534265669 14251757 5 17907869405321977076 14725015 67 16680335994878670025 14863182 85 18263645246232800508 161222 619 17828215611744395051 1979834 28 18268707393123441529 20775530 9 18342173332559636714 21421861 104 18266752466039985389 2818148 4 18265073369517623028 508706 21 18051404076690710325 5283178 26 17771625642132124004 57091435 65 18339084898886689684 6287921 2 18270678795791413648 > 536.03 10.02 5.2 1.6 8.3 4.05 -0.1 -8.26 -2.84 -2.14 1.45 -0.08 -0.58 0.69 > 1105.3 > 309.7 > 2 5 10 $$$$