56544419 -OEChem-04252400063D 57 59 0 1 0 0 0 0 0999 V2000 -3.6729 3.2472 -0.1244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -1.4672 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 0.5744 0.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 3.0691 -1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -2.7412 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 -3.2869 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -0.1967 0.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -3.4905 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 3.0340 0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 2.2893 0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 -1.5989 0.5776 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9640 -2.2346 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 -1.3792 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 0.0173 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -2.1572 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 0.7933 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 2.2074 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -4.2565 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 3.4082 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 4.2834 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 3.6662 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 1.9558 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 4.3568 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 0.6019 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -0.4319 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 0.3279 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -1.7398 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 -2.0139 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 -0.9800 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.3768 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 -3.4809 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.6936 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.2942 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 -2.1297 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -1.4288 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -1.7093 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 0.5391 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 0.6293 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 2.3460 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 2.4599 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 -3.9564 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 3.3425 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -4.4453 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -5.2076 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -3.7193 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 5.2310 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 4.5218 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 5.4244 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.1693 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 1.0812 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -1.1201 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -3.2960 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -1.7137 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -1.9586 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 -2.9525 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -3.2252 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 -4.5497 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 42 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 56544419 > 1.2 > 1 16 279 17 102 162 152 115 288 109 136 113 95 72 205 35 131 207 242 32 271 78 148 248 20 176 146 100 110 184 244 103 48 6 151 272 262 15 124 13 12 145 68 73 125 123 190 79 36 154 53 150 44 226 280 92 247 191 87 160 185 83 158 139 163 206 43 90 56 165 64 81 249 107 213 23 11 105 254 256 67 114 121 230 7 153 77 93 252 126 183 37 89 59 203 33 3 38 104 128 212 26 210 198 196 264 161 40 277 221 2 267 273 200 49 223 127 204 222 140 227 4 19 117 98 96 18 118 251 231 170 289 157 65 122 292 71 197 236 88 284 211 285 144 134 61 120 106 54 30 194 278 229 286 187 186 46 55 52 168 14 166 97 179 94 142 143 80 22 291 45 250 173 235 5 253 270 192 149 99 8 58 177 217 91 218 276 74 76 159 195 41 246 239 174 31 263 260 287 69 259 266 257 156 234 132 238 34 202 10 116 84 135 261 137 75 269 193 50 181 141 233 220 180 214 167 240 281 283 63 175 28 164 228 112 243 172 265 85 225 119 62 274 24 241 42 216 111 129 255 101 290 208 70 209 169 21 86 138 232 224 9 178 258 47 60 39 237 171 130 188 268 25 199 51 201 108 275 189 182 155 66 215 219 82 57 29 147 245 133 27 282 > 35 1 -0.08 10 -0.57 11 0.36 14 0.3 15 0.57 16 0.57 17 0.36 18 0.3 19 0.57 2 -0.57 20 0.24 21 0.05 22 0.33 23 -0.11 24 0.05 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.57 41 0.37 42 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.36 7 -0.66 8 -0.73 9 -0.73 > 12 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 1 10 21 22 23 rings 5 7 11 12 13 14 rings 6 24 25 26 27 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 035ECCA300000001 > 86.8997 > 55.829 > 10693767 8 17838879780029558455 1100329 8 18337674114422140937 11014199 57 18410576179895856096 11136131 41 18261945346001439448 11409948 41 17623271081899181927 12107698 1 18409726296062641642 12645989 146 18342179994508600678 13122387 1 18266180539161433544 13383661 66 17702690807768564542 13402501 40 18410572885935449954 13560911 43 18335418010476069922 1361 2 17764020664153751555 13989917 61 17833270101152523307 144659 178 18263654957258910500 14725015 67 18337943571389066506 14790565 3 17331966019314952345 14866123 147 18340207389344353921 15320467 1 18194963178128854262 15400415 2 17401766325167277800 17492 89 18410569634545057921 19930381 70 18266456688763845051 20764821 26 18336559273343220828 20775530 9 18410290315531316329 21133410 171 17543854253829183451 21344244 246 17763453312260291999 22113638 7 17690837186961367817 23559900 14 18338789113326939777 24771750 20 16816585870208243885 325973 47 18193277609655175107 463206 1 18337958887179367520 508706 21 18269553832150589983 5309563 4 18340205301404146191 56633871 153 18411991260779095753 > 592.54 11.62 6.99 1 3.18 2.46 -0.05 -8.77 -1.06 -4.11 -0.8 0.28 -0.42 0.37 > 1241.651 > 337.9 > 2 5 10 $$$$