46903087 -OEChem-04252407043D 73 77 0 1 0 0 0 0 0999 V2000 -1.6725 1.9507 2.1512 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 1.1093 2.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 3.3111 2.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 1.6347 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -4.1300 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -0.0905 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 1.9586 0.4546 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.3490 1.3986 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -1.7560 0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -2.9216 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -2.9535 0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 2.7763 -0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5427 3.4660 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 1.1004 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.8950 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.7776 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 0.6862 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 4.3288 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 4.3070 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.4436 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 0.5686 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -0.9802 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.2964 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -0.2680 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -1.7061 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 1.1873 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -0.3770 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 0.3508 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -4.0838 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 0.2374 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -4.0053 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.3177 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -0.9530 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 1.2076 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -1.0633 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -3.8279 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 0.0170 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -3.8440 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -4.0307 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4803 -1.3360 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 3.5723 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 2.7225 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 0.0590 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 1.1116 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.8676 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 1.4921 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 0.5915 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.1696 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 4.9240 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 3.7550 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 5.0310 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 5.1281 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 4.7532 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 3.7381 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 0.6212 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 0.6081 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 1.9216 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.8448 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.4743 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 1.7435 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -1.0193 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -4.9653 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -4.1914 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 2.2737 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -1.8300 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5882 2.0543 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 -2.0182 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -3.7011 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -3.7334 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -4.1100 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 -1.5496 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1994 -2.1531 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 -1.2436 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 37 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 36 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 37 2 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 46903087 > 1.2 > 1 96 84 238 253 281 232 325 272 57 11 174 341 203 318 128 115 197 205 189 94 260 279 168 257 292 303 5 175 92 212 215 187 231 132 287 28 226 269 317 268 83 118 123 345 4 90 221 95 136 24 242 75 261 82 23 282 322 71 229 155 336 308 193 10 302 79 133 153 228 33 263 250 334 216 185 255 102 237 51 299 200 339 43 119 331 116 285 246 305 20 276 209 2 313 271 252 113 80 47 159 169 173 149 134 61 298 38 320 265 288 343 13 170 52 54 121 235 201 55 342 290 211 137 204 67 245 138 147 44 328 195 32 332 91 233 297 277 17 183 210 330 300 306 103 321 127 198 273 111 291 227 144 192 49 34 68 73 104 108 135 194 254 199 180 186 6 40 337 312 289 141 251 154 301 112 16 311 99 100 304 88 270 218 286 56 335 106 258 59 338 171 172 275 256 140 21 117 296 225 190 315 15 236 70 58 89 148 163 309 344 213 60 314 125 162 224 264 97 3 262 243 284 234 124 158 18 143 316 324 293 323 283 307 27 81 64 329 26 207 156 14 165 340 86 241 37 126 66 248 131 267 129 259 278 266 142 310 184 206 65 109 319 179 280 107 230 219 76 249 150 274 145 85 176 244 19 166 8 294 78 208 62 220 223 36 247 39 122 161 130 74 152 63 35 182 7 120 46 178 188 139 164 191 333 295 214 177 41 53 151 196 181 22 105 9 222 217 48 42 25 167 202 327 146 87 31 240 72 157 77 239 101 50 160 114 326 93 98 12 69 30 29 45 110 > 47 1 1.33 10 0.31 11 -0.42 12 0.42 14 0.11 15 0.57 16 0.3 17 0.5 2 -0.65 20 0.48 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 29 0.44 3 -0.65 31 -0.04 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.01 4 -0.57 40 0.28 5 -0.28 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.85 70 0.15 8 -0.66 9 -0.23 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 13 18 19 hydrophobe 5 5 31 36 38 39 rings 5 9 10 11 22 25 rings 6 21 23 24 26 27 28 rings 6 30 32 33 34 35 37 rings 7 1 7 8 12 14 15 16 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAF2F00000001 > 100.3894 > 55.844 > 10032420 55 17702651147354874537 100830 39 18408037403953779310 10462674 296 17908974753663706934 10815517 723 18335420192667277758 11434127 23 17917148295454787860 12104220 1 18201439160309782920 12522641 33 18118108179685837317 13111901 25 18334847278970784258 13761468 95 18261380148762426743 14068700 675 18271528726858959281 14117953 113 18409164416378367463 14725015 67 18126565854886235175 15021287 119 17458346368533867870 15264996 142 18115324352933785690 15276724 80 18266740380196622030 15297060 5 18131075918069816475 15439362 3 17615115594967755908 15461852 350 18333737901823370532 15890870 6 18410006651007871735 19311894 1 18119806073840332074 19958102 18 18412547574559638878 21796203 349 17900013648329263081 23191077 185 18186793674677267024 354706 35 18047165507285241591 469060 322 18335717065344240163 5080951 261 18411975849771474120 56638632 33 18054230114196548265 70634741 139 18339642360436376212 7226269 152 18202004368957280123 > 772.78 17.51 6.08 1.83 49.23 3.71 -0.82 3.46 -0.63 -8.4 2.32 -2.31 -1.66 -0.69 > 1650.018 > 431.4 > 2 5 10 $$$$