3550978 -OEChem-05241317133D 46 47 0 0 0 0 0 0 0999 V2000 -9.4867 0.4072 -0.1936 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -0.7068 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -0.0535 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -0.9966 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 0.7081 0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 1.0533 0.8301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 1.1810 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 1.7296 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 1.7528 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 -1.1229 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 -0.4633 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.6804 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 -1.3698 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -0.1139 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6287 0.0281 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 0.6852 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 0.4152 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7751 0.9321 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 2.6537 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 -2.1191 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 0.0612 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -1.0771 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.0977 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 -0.7498 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 -1.8883 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 -1.7246 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 2.7184 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 1.5187 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -2.2618 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 1.3920 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 1.3982 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.6982 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 1.2691 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1620 1.8313 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 2.0966 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 3.4877 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 3.0780 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7144 -2.5427 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5097 -1.6563 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4083 -2.9575 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 0.8173 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.2661 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 2.0429 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6489 -0.6225 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -2.6481 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -2.3562 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 23 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 13 29 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 17 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 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 3550978 > 1 > 1 266 16 261 161 63 156 47 136 175 112 232 270 143 262 123 287 160 27 272 197 173 75 257 286 2 114 56 259 138 167 219 241 46 204 231 247 37 233 153 211 49 134 254 263 129 67 255 6 225 269 172 151 274 61 290 164 166 265 243 76 212 4 132 207 213 284 87 78 12 238 162 45 178 109 288 294 65 19 144 59 55 264 279 131 22 189 68 42 170 240 10 253 271 281 214 5 215 169 186 91 221 77 297 206 104 14 108 256 72 97 192 83 268 245 283 249 96 149 208 127 73 121 39 82 122 35 235 258 23 203 152 95 298 229 250 267 292 141 93 227 3 130 291 74 148 176 30 182 190 36 275 8 64 90 194 110 223 32 84 226 107 101 41 185 300 20 222 66 25 246 200 201 125 293 7 299 159 216 70 58 150 165 98 24 251 50 26 29 158 137 79 224 179 34 116 80 146 111 140 280 15 234 28 282 154 88 198 260 277 163 53 244 40 118 188 296 44 106 289 31 180 115 86 142 9 155 33 117 60 133 199 278 62 147 71 17 18 177 103 218 57 252 135 230 11 195 51 187 13 285 43 168 196 242 21 81 237 202 89 145 228 191 157 239 100 69 85 99 48 248 210 209 119 193 105 124 113 139 52 220 276 92 181 174 54 217 236 184 102 38 273 94 295 126 183 128 120 205 171 > 36 1 -0.11 10 -0.14 11 0.08 12 0.57 13 -0.15 14 0.12 15 0.11 16 -0.15 17 0.34 18 -0.15 19 0.06 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.57 30 0.37 31 0.15 34 0.15 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.55 6 -0.51 7 -0.37 8 0.12 9 0.33 > 9 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 10 11 13 15 16 18 rings 6 14 21 22 24 25 26 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 00362F0200000001 > 84.6251 > 45.683 > 10 15 10231755582670164524 10162869 55 12391504287753391017 10299344 5 17022897952295946113 106641 1 9799688212681465229 10666366 153 18408317770507343237 10670039 82 17167855340783623557 10674148 151 18114177544735833816 11273773 46 18409733949815669611 11408170 108 17274832298980834006 12592606 108 18201433705659144951 12758862 56 18409161142996291289 13008946 282 16128080265759994088 13668630 136 18408603660657368024 13685833 64 18343301470698438936 13885169 127 18342175531694233777 14202775 3 18338801221668792531 14216079 64 18343019970004723982 14251764 18 17275388707313583728 14251764 46 18410854360616534022 14428016 248 13623527931906740775 15183329 4 18186237307811276184 15419008 91 18264466495298259900 15510794 2 18412825811521138079 15773216 30 17168978989827404082 1754911 235 12396297067032883411 1818759 1 18343026588359514014 19315958 150 18130219476148094800 19841028 212 18188486853548567842 20105231 36 17894354393546745787 2026 5 18411419492451291463 21150785 3 15140678081350394809 21267235 1 18408886243472241280 21365058 27 14996281418894207729 21792961 116 18342174458954346465 22224240 67 11312055452680616548 246663 6 18186521012123647403 24771293 8 11167949069525094627 28498 318 18343018882945468405 3004659 81 18040713676059176784 3092352 35 14995999934720920033 328311 84 18408604790434201067 5470011 282 17967536779421355374 5758199 1 9871750195617021492 59682541 35 10519981582550726133 6126387 218 17561082475975398145 6438161 24 18341895199231006366 9689198 14 10737285740680963752 > 508.46 34.45 2.01 0.99 1.6 0.24 0.05 -16.48 1.4 -0.84 0.07 -0.32 -0.07 2.6 > 1049.485 > 296 > 2 5 10 $$$$