647508 -OEChem-04182412023D 50 52 0 0 0 0 0 0 0999 V2000 -0.7493 1.4547 0.6186 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.5998 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -4.7704 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.3055 0.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -3.0788 -0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -1.0790 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -2.6769 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 1.5125 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 2.3710 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.9079 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 3.6391 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -1.7379 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 0.1521 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 4.4232 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -1.3195 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -3.5979 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 0.6317 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 5.6644 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -3.9293 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 1.5741 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 0.9231 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 0.9102 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 0.3500 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 0.3090 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7960 -0.2513 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3132 -0.2718 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.2281 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 2.0926 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 2.6491 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 1.7713 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 4.2695 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.3651 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 4.7197 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 3.7877 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -3.0489 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 0.2192 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.2098 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 5.3982 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 6.3374 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 6.2107 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -4.9501 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -3.5168 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -3.9524 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 2.4228 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 2.0170 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 1.3579 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 0.3590 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 0.2924 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3536 -0.7042 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2737 -0.7403 -0.5745 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 15 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 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 20 45 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 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 647508 > 0.8 > 1 296 241 235 49 192 86 313 42 8 234 250 233 112 275 70 302 242 171 254 11 291 314 47 210 36 73 319 303 327 252 169 232 267 285 117 152 305 68 322 183 116 133 135 253 2 238 10 317 262 151 197 245 84 180 99 195 123 329 280 326 271 193 209 187 198 146 28 77 144 310 301 311 304 287 53 248 181 21 293 75 297 127 147 243 257 57 61 173 249 179 207 279 182 217 236 300 284 92 214 142 122 64 74 255 218 290 328 52 205 72 190 54 162 318 219 316 199 131 166 289 155 156 81 277 48 276 40 224 240 153 203 31 231 139 175 69 114 150 206 315 189 14 76 88 89 51 246 80 288 177 270 105 282 226 324 34 225 278 244 98 286 59 320 140 157 154 18 191 66 103 17 295 222 274 106 164 308 178 91 325 194 200 110 46 237 39 35 62 13 163 176 208 25 108 172 15 211 16 138 309 273 174 260 306 132 323 268 23 136 321 37 93 215 256 96 298 126 67 259 79 264 148 27 38 85 168 97 161 261 20 129 32 120 149 204 33 212 202 185 196 201 167 184 44 228 78 22 118 265 104 213 56 186 141 43 263 258 60 170 30 137 87 130 101 307 5 45 82 90 269 272 312 102 158 7 3 145 216 83 165 134 41 19 50 223 12 159 94 6 121 4 111 125 220 299 29 292 229 109 55 188 107 71 115 230 221 124 281 128 160 227 9 251 239 26 58 266 143 63 247 119 294 24 95 65 100 113 283 > 28 1 -0.29 10 -0.24 12 0.29 13 0.24 15 0.71 16 0.69 17 0.23 19 0.3 2 -0.57 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 4 0.05 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 6 -0.57 7 -0.49 8 0.26 > 8 > 8 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 6 13 cation 5 4 6 10 12 13 rings 6 21 22 23 24 25 26 rings 6 5 7 10 12 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009E15400000001 > 42.5893 > 40.711 > 10411042 1 17979356361579346266 11445158 3 18270390590674719887 11763715 3 17762363326405040486 12596602 18 16558739088972238635 13617811 41 18338241445896078798 13911987 19 18195537106404423473 13955234 65 18343297076329925129 14790565 3 17906738351185438000 15483637 11 18268422615929835975 17844677 252 18339644439401280365 18785283 64 18408882928105433992 19319366 153 18200588206554730613 19427546 62 18337109072201818474 20028762 73 17844237429055311999 20645477 70 18408602531255023299 22149856 69 18342465863800461609 23522609 53 17845394231826420793 23559900 14 18265327314444725009 239999 70 18259980457733056105 314194 84 18201432576535971931 46194498 28 18261104145658323349 5104073 3 17771620153443540603 53794403 172 18410859884034297166 6025842 7 18411138051807289213 6327066 14 18046346611272665884 > 507.25 15.88 6.42 1.03 32.36 0.37 0.1 9.82 1.98 -17.14 2.43 0.94 0.33 -0.81 > 1053.226 > 292.2 > 2 5 10 $$$$