71152209 -OEChem-05042403053D 39 39 0 1 0 0 0 0 0999 V2000 -4.0990 -1.7088 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 -3.0672 0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8655 -0.0245 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 1.2424 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.5696 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -1.1147 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7296 -0.6644 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -1.1082 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.2926 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.1606 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 1.3289 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -2.0787 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -0.6087 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 0.5419 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 2.6144 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.0863 -2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.8274 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 2.8636 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 0.3079 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.6107 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -2.5959 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -1.1924 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -0.6434 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.3647 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -2.1153 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.1813 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -0.1203 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.8563 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -1.6226 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.5954 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -0.2515 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 3.4334 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 0.7389 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 0.3590 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 2.0042 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 2.0213 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 3.8643 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 -2.3266 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 0.5737 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 38 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 71152209 > 0.8 > 3 80 286 310 29 319 324 293 262 163 183 202 32 184 185 313 161 225 137 308 285 164 287 228 48 266 98 119 1 312 133 179 61 223 292 85 192 194 227 83 76 100 214 63 290 107 143 11 149 187 211 272 148 132 291 277 117 51 244 300 130 171 250 182 45 55 220 177 173 20 58 212 311 152 139 37 109 10 126 189 2 175 318 158 72 159 217 169 67 325 145 279 299 6 306 114 146 206 141 232 257 278 157 180 201 303 233 46 197 213 209 73 94 138 165 131 79 60 204 249 221 123 92 120 240 321 113 288 216 237 134 121 195 68 234 31 105 245 210 127 186 238 13 43 129 239 47 296 74 35 70 78 33 172 128 275 174 15 102 42 196 269 28 65 255 283 247 125 39 178 317 82 108 231 274 190 17 168 188 135 34 280 166 243 230 222 140 142 162 259 252 191 44 302 198 25 103 110 322 176 50 89 307 86 14 215 122 260 40 156 264 4 30 54 203 314 258 56 261 154 87 207 181 12 294 316 226 254 229 170 268 18 9 155 22 199 251 49 323 27 256 104 253 144 69 315 150 118 116 115 309 246 305 200 267 236 297 59 151 208 241 81 112 24 5 19 77 62 298 281 219 205 276 8 71 147 218 16 153 53 167 193 96 91 304 271 90 124 97 136 66 160 101 38 289 265 273 36 224 242 7 21 93 263 106 295 235 99 284 301 41 23 57 270 111 84 95 26 64 248 52 282 88 320 75 > 21 1 -0.65 11 -0.14 12 0.66 13 0.06 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.66 2 -0.57 3 -0.65 31 0.15 32 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.57 6 0.2 9 -0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 12 anion 3 3 4 19 anion 3 5 6 7 hydrophobe 3 8 10 13 hydrophobe 6 9 11 14 15 17 18 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043DB25100000003 > 34.0295 > 45.788 > 11101153 10 18193842772060371764 11405975 8 18267587914699569322 12107183 9 17902785268188140762 12788726 201 18337942455167256235 13994607 96 17917712353462285489 14142880 1 18335986363930592789 14251764 75 17196867973153484352 15342168 16 18124599674085747417 17844677 252 18412270562618080406 21623110 236 18261962967319058844 22182937 141 18272093755587419849 22956985 138 16893425256662366898 2306618 200 18260544532957378575 23419403 2 17983269785708099381 23557571 272 18343586256583277510 27216 239 18187936014758777337 283562 15 18409163337904622187 4214541 1 18408038512028974174 497634 4 18334295387813448510 5104073 3 18410006608015624554 81228 2 18337124401557685399 90127 26 17095521761000510494 > 367.53 11.45 2.92 1.41 29.56 0.2 0.31 -2.38 -0.61 -4.61 -0.46 -1.46 -0.78 -0.58 > 743.438 > 214 > 2 5 10 $$$$