2820913 -OEChem-05241311373D 41 44 0 0 0 0 0 0 0999 V2000 -4.9183 -2.6420 0.8645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -3.5201 -1.0016 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -1.0183 -2.3205 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 3.5534 -1.1571 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 2.9559 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 1.0387 -0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 2.7827 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -1.9036 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -0.5710 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.2864 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -1.2781 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.4727 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 0.1337 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -1.8076 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -3.5515 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 1.8295 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 2.3248 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 2.6589 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.0201 -3.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 2.2874 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 1.0520 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 0.6602 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 0.3566 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -0.4921 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -0.7956 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -1.2200 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.7983 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 -2.6899 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -0.7539 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -0.1926 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -4.4938 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 2.2039 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 3.3183 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 1.7871 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -2.0433 -3.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.4714 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.5318 -4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 1.2188 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.6720 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 -0.8090 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -1.3541 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 M END > 2820913 > 0.8 > 1 141 283 164 174 15 284 297 269 165 60 80 190 202 154 252 172 170 161 96 193 38 40 218 178 63 247 188 271 270 42 298 35 21 136 103 11 192 204 289 224 175 230 125 128 6 77 225 208 37 76 119 285 196 132 111 221 258 163 47 294 93 259 249 102 235 171 94 197 195 266 213 19 32 264 7 177 274 50 211 215 52 9 5 261 278 231 292 219 206 122 290 127 107 48 25 238 146 243 142 180 158 20 155 87 245 295 209 105 149 185 106 86 34 139 116 212 8 281 72 62 14 236 61 263 262 101 70 113 133 134 220 286 10 282 279 121 54 18 118 276 226 228 273 126 232 3 223 41 12 51 31 203 74 46 36 135 181 237 69 2 194 117 129 30 280 143 198 58 153 214 241 95 182 200 43 187 75 179 29 57 207 291 123 88 242 229 168 256 184 156 4 166 112 79 137 81 49 130 89 85 145 268 140 275 68 92 233 267 199 151 100 217 169 22 251 13 33 84 288 17 45 186 110 227 160 104 250 56 39 65 124 152 144 16 216 73 27 167 24 91 99 272 28 296 246 44 53 114 108 255 257 159 287 222 201 115 162 55 82 183 240 293 97 176 71 83 234 109 205 66 64 260 147 23 277 150 157 191 148 98 253 239 131 244 26 189 254 210 120 265 59 173 67 90 78 138 248 > 32 1 -0.18 10 -0.18 11 -0.05 12 -0.14 13 0.36 14 0.1 15 -0.11 16 0.16 17 0.72 18 0.29 19 0.23 2 -0.08 20 0.42 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.29 31 0.15 32 0.15 38 0.15 39 0.15 4 -0.33 40 0.15 41 0.15 5 -0.57 6 -0.62 7 -0.62 8 0.18 9 0.14 > 5.4 > 8 1 19 hydrophobe 1 5 acceptor 1 6 acceptor 3 6 7 17 cation 5 2 10 11 14 15 rings 6 21 22 23 24 25 26 rings 6 6 7 12 13 16 17 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002B0B3100000001 > 61.2157 > 40.69 > 10675989 125 15748086066578069887 1100329 8 17690280838536711104 11578080 2 17024019359656552212 12156800 1 15373515366584721525 12400797 245 18409165510809206140 12553582 1 18263378996571691113 12633257 1 18120937204868615777 12788726 201 16393255265360203156 128993 33 10303516287383705435 13083527 12 18411129243124491515 13140716 1 18196078057413223218 14223421 5 18337951177723022952 14251757 5 17186464346833670030 14725015 67 16969126048092253041 14866123 147 17760078915422264712 14955137 171 18270108008466942642 15003188 3 16620122378697441181 15475509 84 16819674414991834546 15664445 248 12329929605215190617 17138139 8 16979827032726081519 20397935 3 17829070726700088878 20715895 44 18054781790129920709 20905425 154 18411990134753676805 21315764 371 15913035569675548423 21421861 104 18193023558746185473 23419403 2 17605809522039591518 23559900 14 18335972087037340433 3493558 16 10943866056557422001 35225 105 16915635159588015628 3797600 57 17774449398477240339 463206 1 18051410962077439907 469060 322 17838008811230417214 484985 159 15654875526208993592 5265222 85 16390454143872889726 5309563 4 18335703896684334281 6287921 2 17346336885534601623 6669772 16 17686368725026352060 7226269 152 14663577338718150317 9709674 26 18265890251127934057 > 532.65 6.97 4.65 2.23 5.8 0.62 1.9 -3.06 -4.12 -1.19 0.48 -0.46 -0.79 0.41 > 1117.301 > 305.4 > 2 5 10 $$$$