67426481 -OEChem-10101916353D 53 55 0 1 0 0 0 0 0999 V2000 0.1140 -1.3963 1.7650 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 1.9424 1.2075 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 0.2164 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.6674 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9031 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -1.7945 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -0.2375 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -0.6286 -1.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3632 0.5740 -0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -0.6579 0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3226 0.3620 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6855 -0.4426 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 2.0068 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8391 1.7986 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 0.9931 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -2.0951 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 3.4354 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -3.0849 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -2.3750 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 0.5227 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 0.3252 1.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0005 -0.5318 0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8327 -1.5961 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 0.7261 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -0.9325 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 1.0169 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 0.2829 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.5058 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 0.2048 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.1024 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -0.6442 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 1.8513 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 2.4975 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 2.0453 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0830 1.1126 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 1.1844 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -2.2340 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 3.6531 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 3.5942 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 4.1596 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -3.1631 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -2.8187 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -4.0880 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -2.3317 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -3.3987 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -1.7324 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.0015 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -0.8542 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 -2.6029 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -1.4015 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 1.2312 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 1.2767 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 0.0895 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 8 27 2 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 M END > 67426481 > 1 > 1 218 233 107 195 95 133 102 121 146 284 104 267 138 48 145 44 68 226 260 132 221 270 210 285 201 101 248 278 7 212 189 250 90 283 131 231 127 45 190 126 34 176 54 263 61 147 123 229 85 153 93 242 268 106 205 72 173 187 35 197 258 111 103 224 272 174 183 232 113 228 110 264 51 179 286 69 92 142 141 253 97 80 287 120 125 236 70 251 26 185 159 20 108 21 62 60 163 58 211 17 49 67 243 19 77 94 184 86 262 75 188 5 56 281 33 32 172 124 246 82 3 265 249 39 96 66 118 41 16 257 235 24 149 73 206 59 269 164 57 135 71 64 241 266 220 170 275 150 4 274 234 53 63 180 129 157 74 200 177 79 199 83 191 282 11 279 209 37 155 154 114 203 91 169 219 81 137 50 230 244 100 8 128 99 192 22 165 247 116 181 196 273 252 167 78 40 168 65 134 98 280 276 151 255 207 87 166 259 28 117 216 225 198 140 27 239 214 23 42 237 143 36 256 215 25 6 162 240 29 76 213 156 148 217 55 10 119 14 105 139 194 2 202 261 161 254 13 31 204 271 122 9 158 208 238 175 227 38 112 152 178 15 222 277 109 182 144 18 52 30 84 47 46 43 160 115 88 186 245 136 223 12 130 171 89 193 > 21 1 -0.46 11 0.28 2 -0.15 20 0.66 21 0.57 22 0.58 23 0.23 24 -0.04 25 0.84 26 0.16 27 0.49 3 -0.43 4 -0.56 5 -0.57 51 0.15 52 0.4 53 0.4 6 -0.57 7 -0.47 8 -0.66 9 -0.85 > 7.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 16 18 19 hydrophobe 5 1 4 21 22 23 rings 6 10 11 12 13 14 15 rings 6 7 8 24 25 26 27 rings > 27 > 3 > 2 > 0 > 0 > 0 > 1 > 3 > 0404D8B100000001 > 63.8054 > 45.724 > 10076449 9 18261110821171455851 10411042 1 17975134551125924507 10835480 77 18201996625236812096 10906281 52 17023480663309753392 11719270 70 18060415773631298150 12616971 3 15719113547899929023 12788726 201 17773590508561602937 13631057 29 18262234538644270011 13690498 29 18271238439395867103 14251757 5 18412543172629519329 14251764 18 11383826082920939530 14294032 229 17603579686826087780 14528608 73 18333731303714360504 15183329 4 17917714560937909953 17980427 23 17022911163288515694 20511986 3 17822558427040414545 20681677 155 18335980892268559521 21623969 137 17275113842117663502 21709351 56 18261388987694104685 22061861 79 17489587839969233693 22393880 68 18410852170415536395 23081809 10 17530678818993288608 23402539 116 18040151833758580620 23559900 14 18201993361346276665 24771293 8 18114461266803899172 2838139 119 16008749134530250750 314194 84 16056883511674109102 34797466 226 18201720660776689689 4073 2 18408325509827361922 4325135 7 18409730685993361390 44249763 50 18336813251971568317 445580 37 18408328769565426509 5265222 85 18343298176548226199 5283173 99 18410013264592115834 543368 44 17968096392032375381 > 513.8 18.22 2.78 1.34 13.3 0.03 -0.03 6.33 -4.56 -5.64 -0.13 1.13 -0.51 1.29 > 1061.568 > 297.2 > 2 5 10 $$$$