3152850 -OEChem-04242421253D 53 56 0 0 0 0 0 0 0999 V2000 -0.1745 -0.8230 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 0.1521 2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -0.8776 1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 1.6690 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 0.6483 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 3.3204 1.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.6969 -1.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 2.4910 2.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -0.9422 0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 0.0411 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 1.2670 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.3042 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.1287 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 2.5854 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.2925 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 1.1870 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -0.7418 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -2.3900 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -1.9801 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -2.9739 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 3.2665 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.1087 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -1.9177 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -0.7242 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -3.0510 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.6646 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -2.9913 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -1.7981 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 0.5791 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 2.9563 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 4.0258 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.3026 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -2.8821 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 4.2875 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -0.5119 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 2.8485 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -1.2431 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -3.9959 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 3.9100 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 2.5552 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 3.8878 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 0.9693 -3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 0.3833 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -0.7152 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 0.1614 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -3.9955 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -3.8736 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 -1.7682 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 3.0627 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 3.0500 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 5.0249 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 3.9321 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 3.9181 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 3152850 > 1 > 1 212 89 298 239 30 41 176 119 110 134 135 114 191 250 297 267 183 165 116 228 147 251 180 153 68 93 113 256 124 206 49 260 155 172 106 221 244 273 229 128 284 57 190 285 62 156 60 185 277 208 171 33 236 94 288 159 167 174 178 58 266 261 158 279 234 181 291 281 258 248 163 108 182 249 103 84 216 290 142 78 272 173 104 149 143 263 5 219 214 95 91 222 125 247 107 269 96 85 283 241 252 52 231 127 286 13 205 111 162 220 270 100 45 292 246 70 151 179 264 81 145 235 237 56 101 217 55 262 42 19 112 152 201 102 76 295 69 51 146 257 74 35 17 131 154 86 211 287 27 218 296 187 268 170 40 184 243 204 20 197 294 225 175 276 271 120 126 24 105 188 280 168 10 123 2 232 6 90 227 39 293 259 169 138 209 130 88 129 8 79 47 207 210 50 21 37 67 71 278 63 137 36 254 150 299 194 4 97 48 75 34 77 15 72 230 109 177 133 282 164 43 240 11 3 121 7 275 192 245 140 61 157 144 223 117 26 9 92 195 198 59 14 29 136 160 242 139 31 73 54 66 80 44 255 148 215 83 87 233 53 18 16 166 186 122 46 265 193 98 202 199 253 189 141 32 200 213 82 22 132 203 196 64 118 274 99 226 38 224 238 12 161 23 28 65 25 289 115 > 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 33 0.15 34 0.4 35 0.4 36 0.37 37 0.37 38 0.15 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00301BD200000001 > 81.3538 > 64.138 > 10439779 11 18266725910051057105 11273773 38 18119250554507075445 11513181 2 17983012546667416285 12107183 9 17827065221586195634 12596602 18 16081094796762721795 13134695 92 16702026421711069002 13782708 43 17915468409608709991 14466204 15 18410285887425179026 14931854 50 18198336261471793461 15001296 14 18115026428449076709 15163728 17 16958740590149377132 15238133 3 18334007268464457690 1601671 61 18410009901632943654 16067690 210 15358814480148463197 16992727 255 18263095344289694292 17844677 252 18263649618134662591 21033648 29 17703490156415661610 21033650 10 18117871882615395182 21279426 13 18269277867849418526 22121540 332 18129088082815108428 221357 26 18271528688684522375 23536364 44 18057903375832272573 23559900 14 18412256268581894867 24893992 56 18410570662028341097 3052486 1 18338795607206760688 340366 18 17631456829069576222 3411729 13 17981882253621251376 350125 39 18409733997524241003 46194498 28 17985562270876886263 508706 21 18412535501696537737 6086070 43 18339624720789777735 6823239 73 18338792416083041457 > 588.69 12.34 4.42 1.63 5.78 3.12 0.05 -0.08 4.31 4.47 -0.55 -2.44 0.66 0.7 > 1296.329 > 320.5 > 2 5 10 $$$$