10184054 -OEChem-04252415023D 63 65 0 0 0 0 0 0 0999 V2000 0.0240 3.5247 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -0.2636 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.4951 -1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -3.7617 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -4.3806 1.7521 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3282 -5.5830 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -0.0580 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -4.5019 0.8004 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9650 1.3392 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 1.3309 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 2.4460 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 0.2001 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 2.4879 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 0.2041 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 2.8224 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 3.0082 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 3.3548 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 1.5702 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6204 0.9362 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9301 -0.5247 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 3.7397 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 2.4499 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 3.9130 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 2.6232 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9217 0.9395 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 -0.5214 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.3005 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2269 0.2107 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -1.1731 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.3841 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -2.0621 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.4840 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -3.3730 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -3.1620 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -2.6731 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 1.4796 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 0.3677 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 1.2180 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 2.2979 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 3.4208 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 2.3019 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.7697 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 0.2900 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 2.6907 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 1.5052 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 2.7788 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 3.7052 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 1.6241 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.5101 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3944 1.5094 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -1.0976 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 4.1774 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 1.8866 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 4.4827 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 2.1957 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6969 1.5099 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4689 -1.0883 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2399 0.2135 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 0.5336 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 -0.6866 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -1.9662 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -3.8471 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -1.6296 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 27 2 0 0 0 0 3 35 1 0 0 0 0 3 63 1 0 0 0 0 4 35 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 26 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 62 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 10184054 > 1.2 > 1 265 26 249 128 9 17 164 223 54 45 234 95 238 220 8 74 250 84 109 6 28 232 116 115 177 262 77 257 7 192 98 258 221 36 56 149 247 281 208 174 166 230 190 63 295 124 53 3 292 304 61 118 156 23 46 246 141 59 173 195 269 161 213 78 5 169 309 42 310 31 219 151 236 194 27 270 80 182 237 85 175 12 191 138 68 62 256 199 251 106 206 92 235 148 65 14 43 243 48 145 303 97 267 259 165 113 2 126 81 252 76 49 301 29 38 305 186 285 172 185 104 13 216 32 11 200 130 266 248 211 157 263 93 197 86 153 227 254 178 224 134 114 132 272 287 67 214 87 101 100 271 55 196 58 233 278 75 25 18 30 244 155 37 119 212 203 240 218 140 167 158 152 163 89 229 121 34 105 207 187 297 83 209 19 296 217 276 180 90 129 260 127 189 176 57 308 298 294 215 88 107 231 299 125 122 280 302 210 253 73 22 111 94 277 239 139 222 193 137 143 204 307 242 255 40 136 103 144 82 64 170 183 188 293 117 44 284 52 112 181 282 147 91 66 268 160 35 102 69 171 264 79 279 179 273 60 131 71 4 168 201 108 39 245 261 10 47 41 135 286 154 300 72 202 142 123 288 291 184 133 21 159 24 198 70 96 226 146 150 241 275 16 228 283 51 306 110 205 120 274 290 99 20 289 225 50 162 33 15 > 46 1 -0.36 12 0.14 13 0.28 14 -0.14 15 0.14 16 -0.14 17 0.08 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.12 3 -0.65 30 -0.15 31 -0.15 32 0.09 33 0.13 34 -0.15 35 0.63 4 -0.57 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.52 60 0.15 61 0.15 62 0.15 63 0.5 7 -0.55 8 0.91 > 14 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 35 anion 4 9 10 11 12 hydrophobe 6 14 19 20 25 26 28 rings 6 16 17 21 22 23 24 rings 6 29 30 31 32 33 34 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009B657600000001 > 104.9421 > 66.114 > 10316853 100 18413109485236501704 11204353 107 18337678632759677267 11973864 48 18042128812919474651 12522641 33 18338516469136169768 1361 2 18410576197197174825 14918310 93 17967525774787214973 15119646 104 18342742918924001697 15264996 74 17772471441947389758 15483637 11 17905332084540597306 15890870 6 18409172134287093188 17852330 134 18265879291390325765 20156587 191 18044369441175459749 21133410 52 18121499060634920826 21133410 62 18335125467336690245 5309563 4 18267869389001066296 > 675.11 21.5 6.84 1.28 61.93 5.99 -0.07 -8.34 -2.22 -10.07 0.74 0.32 0.46 -1.91 > 1430.751 > 374.3 > 2 5 10 $$$$