42065154 -OEChem-04252402573D 46 48 0 1 0 0 0 0 0999 V2000 -2.0603 -1.0576 -0.1679 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.7315 1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -1.5412 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 0.6161 -1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 0.5946 -0.0515 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1351 -0.1204 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 -0.3704 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 0.9817 -0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2004 2.5026 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 3.2743 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.3053 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 2.8121 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 0.4609 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -0.9174 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 0.3375 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -1.3580 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -0.3662 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -1.2472 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -0.2553 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -0.3657 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5983 -0.6958 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -0.8262 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -0.1554 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -1.0590 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 -0.8179 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 0.5421 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 2.7771 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 2.8215 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 4.3462 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 3.1461 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 1.0266 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 1.0414 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 3.3311 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 3.0892 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -0.5427 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.0946 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -1.7890 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -0.0158 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.3066 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -1.5895 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4232 0.1747 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 -0.6092 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 -1.0072 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 0.1997 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -1.4181 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 -0.9840 -0.4832 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 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 42065154 > 0.8 > 1 251 228 140 300 112 270 289 113 215 276 266 35 128 127 135 9 220 102 203 29 296 155 241 156 216 217 290 137 34 139 149 212 80 162 245 189 101 207 198 280 199 161 7 182 28 133 297 211 234 110 257 68 208 205 177 287 114 226 250 286 291 259 193 25 222 239 54 176 99 115 209 243 89 278 256 151 225 153 298 70 272 246 52 233 213 61 263 11 134 255 106 172 124 119 294 204 167 123 18 261 194 210 44 24 235 130 46 283 37 284 268 188 292 120 258 64 223 206 5 253 277 109 146 200 249 83 87 74 163 118 265 136 237 19 295 196 16 81 94 218 157 141 186 190 32 282 8 103 178 125 185 39 31 279 84 132 98 95 40 67 69 275 164 260 17 60 122 63 230 160 169 126 232 173 15 152 27 273 147 65 299 129 192 20 58 175 231 53 116 148 86 55 12 150 247 93 23 91 143 77 142 75 254 224 242 79 236 145 214 285 170 158 181 138 187 92 269 48 49 10 56 117 66 179 90 168 264 183 62 104 73 238 82 191 197 219 121 271 201 38 43 6 51 131 71 50 154 111 96 184 41 293 59 108 42 221 144 76 248 36 288 78 180 45 195 21 47 13 100 252 4 227 240 3 14 72 30 281 202 97 2 174 165 22 159 33 267 57 274 88 171 166 107 229 262 244 26 85 105 > 32 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.65 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 18 19 21 rings 6 5 8 9 10 11 12 rings 6 7 20 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0281DD0200000001 > 55.3873 > 40.615 > 10 15 12607401109406678854 11135609 187 17168146767294029568 11265709 11 18411983576460168937 11315181 36 18187368731483735776 11578080 2 16485583001292443835 11646440 116 18341337764116125379 12166972 35 17822295720664898268 12236239 1 17967253087756099476 12516196 113 18412261765622893689 12633257 1 16988562454427985146 12760667 363 18412260640599911961 12788726 201 18335696100907209706 13004483 165 18341891930550527329 13668630 136 17676487225228159482 13782708 43 17775007830642134998 13862211 1 18341328972418244943 14251752 14 17675918789978580239 14840074 17 17989486329144944551 15131766 46 14834404818830608434 15183329 4 16588298376098713135 15188451 53 18336540543750400960 16087824 20 18267021662428467969 18006028 8 18413105073946087173 19784866 240 17894915126526512158 21150785 3 16805606980121515046 21236236 1 18271527502994090737 21267235 1 18408327695886392731 2132832 1 18335708247360494724 21424621 283 12396568590659728503 21756936 100 11815886856172564708 21792934 111 18271800237997450801 21792961 116 18114176407328947143 22224240 67 16486968510239329030 2297311 6 18343308046077169212 23198884 109 14706924029884994199 23402539 116 18412826867666394049 23536379 177 16443342074496829359 23559900 14 18264203784695470841 23845131 108 16981268032450250769 3004659 81 17749388191527765838 314173 85 18273497883438533333 335352 9 18408037421523830797 3383291 50 18411418440421609667 34797466 226 17917717924926275652 404807 14 16086127050434239170 4098825 35 15936677173542016998 4325135 7 18343302605013144108 504579 68 17967829249625094350 59755656 215 18411136913994747638 6138700 20 18409446986245086451 7226269 152 18409448077277192169 > 485.79 17.79 2.35 1.35 16.88 2.47 -0.08 -11.15 0.17 -1.81 0.57 0.03 -0.13 -0.48 > 1013.255 > 274.1 > 2 5 10 $$$$