67874543 -OEChem-04262408093D 76 79 0 0 0 0 0 0 0999 V2000 1.6786 4.2807 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 2.3523 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -5.0528 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -3.8982 -2.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -0.0168 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.7681 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.4306 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 2.0611 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.0240 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 0.7333 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -1.7480 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.7792 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -3.0073 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.4357 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 3.0736 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -3.2295 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 3.1036 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -2.7112 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 1.4565 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 2.7559 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -2.1751 2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -1.1500 3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 2.9045 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -2.3412 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -2.8011 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -2.1513 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -2.0613 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 -2.5210 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -1.8478 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -4.0737 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 3.7638 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 1.8599 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 2.5335 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 3.5782 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 1.6743 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 -0.3988 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 1.8684 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.7511 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 0.4163 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -1.8895 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -1.8610 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 0.2805 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -1.3763 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -1.1917 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.0245 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -3.7917 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -3.4491 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 -0.5700 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 4.0919 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -3.3755 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -3.5959 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 1.2322 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 3.5327 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -1.2995 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -2.6198 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.9047 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -0.3481 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -0.6986 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -1.8882 4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.2627 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -3.0915 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -1.7707 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -2.5938 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 -2.4542 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -2.1682 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 4.5836 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.1988 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 4.2861 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.8654 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 -0.0108 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9567 2.1699 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9313 2.0045 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 2.6533 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 3.7958 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 0.0346 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -5.5919 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 33 1 0 0 0 0 2 38 1 0 0 0 0 3 30 1 0 0 0 0 3 76 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 49 1 0 0 0 0 16 30 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 36 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 31 34 1 0 0 0 0 31 66 1 0 0 0 0 32 35 2 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 67874543 > 1.4 > 2 138 201 18 237 184 178 109 71 320 166 325 317 72 94 283 142 292 324 265 231 323 141 271 139 316 13 81 236 263 269 132 299 234 55 255 160 279 26 328 258 65 54 330 314 205 200 209 250 69 97 332 114 194 11 247 48 77 298 294 235 260 284 53 285 266 249 91 75 268 197 243 102 213 21 333 148 95 131 222 301 189 152 326 173 261 96 224 146 158 181 172 128 218 302 252 129 61 159 57 147 239 108 207 125 24 211 162 46 42 126 287 20 306 274 88 221 93 199 174 19 187 104 134 73 246 264 33 308 220 180 319 6 25 175 229 153 240 103 282 31 188 127 89 80 286 106 183 226 169 163 38 219 47 280 83 135 300 100 51 313 120 3 149 151 267 111 245 248 331 43 39 68 296 215 78 253 276 257 182 311 185 277 212 70 204 8 155 34 50 123 291 322 84 273 145 233 208 74 64 101 137 150 256 327 262 122 143 161 62 223 140 12 228 144 85 110 217 36 28 17 289 272 118 176 130 202 310 60 195 321 177 251 115 254 44 23 124 309 154 270 244 35 275 59 315 107 214 259 242 329 1 167 27 203 112 105 10 210 192 82 334 40 179 193 49 56 303 7 171 304 133 119 67 297 198 206 136 90 230 121 241 170 52 305 9 312 191 238 278 318 165 30 196 58 227 190 290 79 113 225 16 117 99 14 216 288 164 32 76 4 41 168 15 281 29 232 63 86 87 116 157 66 156 98 186 295 22 45 293 37 92 307 5 > 50 1 -0.57 10 -0.3 13 0.14 14 -0.15 15 -0.15 16 0.06 17 0.57 18 -0.14 19 -0.15 2 -0.36 20 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.66 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.29 37 0.14 38 0.28 39 -0.29 4 -0.57 42 0.15 48 0.15 49 0.15 5 0.05 52 0.15 53 0.15 6 -0.15 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.26 70 0.15 75 0.15 76 0.5 9 -0.09 > 14 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 12 21 22 hydrophobe 3 3 4 30 anion 5 5 6 8 9 10 rings 6 18 24 25 26 27 28 rings 6 23 31 32 33 34 35 rings 6 6 8 14 15 19 20 rings > 39 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 040BAEEF00000002 > 85.2392 > 55.971 > 11513181 2 18342729716025696807 11828532 37 17101155898894669611 12202916 173 18192421090065788082 14295345 954 18413108334132363190 14394314 77 18333724711694675753 14725015 67 17828199127717590971 15001296 14 18262794052512895973 15351339 4 18041824199914152057 15781502 589 18411128139023121106 15790856 291 17897729992332563722 17627616 140 17969488334950481609 20775438 99 18340754945522849023 23572383 38 18411421726007514333 437795 70 18124047744897076063 437795 96 18340772632140261983 4403749 210 18126835230750299120 5171179 24 18199481973635744942 > 774.14 13.11 6.82 2.53 4.68 1.31 0.78 -5.44 -2.13 -1.26 -2.34 -1.54 3.79 4.67 > 1649.486 > 431 > 2 5 10 $$$$