442428 -OEChem-09032120333D 73 77 0 1 0 0 0 0 0999 V2000 3.4624 -0.2826 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 2.6065 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.0040 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.5491 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 1.9975 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 4.0186 2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -1.8849 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -4.1258 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -4.5264 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 4.6698 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -0.4935 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 1.6892 -4.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 1.0009 -3.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9688 -2.5757 3.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 1.0941 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6192 1.9255 1.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0752 3.3519 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7692 -0.6277 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6720 1.2326 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3339 -1.7469 1.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5721 3.3444 1.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6060 -3.0660 0.9006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5866 -3.3904 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0507 -2.1905 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0287 4.7554 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.4113 -2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.5673 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 0.0247 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 1.1294 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 0.0536 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.5978 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 0.0308 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6267 1.1430 -2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.1567 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 0.5472 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -0.6659 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 0.0674 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -2.0407 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 -0.5750 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 -2.6829 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1355 -1.9500 2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 1.4302 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 1.4379 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 3.9036 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 0.2170 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 0.7670 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -1.4950 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 2.8811 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -3.0085 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.6664 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -2.0210 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 5.2507 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 5.3743 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -2.5890 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -3.2557 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -1.5164 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 2.5381 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 3.5395 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -1.9567 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -4.9471 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -4.8273 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 4.1112 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.4297 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.5490 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 1.1035 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 0.2704 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -1.2088 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 1.1392 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -2.6313 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 2.0068 -4.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 0.0012 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 -3.7551 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9979 -3.5237 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 57 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 20 1 0 0 0 0 7 59 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 23 1 0 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END > 442428 > 1.2 > 2 204 42 287 179 37 90 206 224 185 285 149 106 105 8 272 253 180 77 290 112 219 33 131 284 93 53 36 154 274 176 211 245 258 157 169 235 4 229 122 200 238 55 256 213 171 57 242 286 186 115 294 225 278 159 3 75 144 78 141 214 175 191 240 32 192 270 79 69 269 228 76 196 207 282 184 43 85 84 266 251 116 120 68 217 267 208 283 13 44 203 178 218 177 280 248 222 161 226 173 249 123 5 198 138 143 48 289 81 188 117 252 83 243 132 124 212 110 156 254 202 121 227 273 139 275 155 67 80 87 113 129 261 268 244 62 89 92 35 174 1 281 263 279 265 148 231 216 210 164 111 162 232 133 237 262 147 264 233 137 291 19 109 102 127 96 151 223 172 73 230 63 49 94 97 250 21 259 140 145 190 128 71 255 220 30 209 39 10 45 166 239 104 247 165 193 146 98 271 199 59 108 257 60 136 292 28 293 181 86 234 125 74 99 16 27 88 47 18 288 160 158 163 6 46 189 187 152 260 9 51 134 40 215 241 114 194 70 107 246 130 95 29 64 72 195 236 197 183 50 65 17 103 170 201 11 41 20 182 61 153 142 118 52 100 7 277 119 168 276 101 15 58 150 66 34 205 82 221 24 56 167 38 26 54 22 31 91 12 23 126 25 135 14 > 54 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.56 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 27 0.08 28 -0.15 29 -0.15 3 -0.56 30 0.08 31 0.09 32 0.42 33 0.08 34 0.06 35 0.42 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.08 5 -0.68 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 71 0.15 72 0.15 73 0.45 8 -0.68 9 -0.68 > 9 > 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 11 30 31 32 34 35 rings 6 2 15 16 17 19 21 rings 6 27 28 29 30 31 33 rings 6 3 18 20 22 23 24 rings 6 36 37 38 39 40 41 rings > 41 > 11 > 0 > 0 > 0 > 0 > 1 > 18 > 0006C03C00000002 > 132.6286 > 127.041 > 10169797 241 18272365344414428682 10190108 129 18272654601835658688 10985338 15 17686065294177174668 11135926 11 18199453537095121272 11399510 152 18270403922991938265 12342043 65 18187080641893431351 13673619 4 18186524301905111151 13782708 43 18186521012408977619 14017579 30 18267888111560297129 14950920 106 18272937163401288099 15324884 4 17896854712694545973 15392192 104 17901115432052656867 15776043 110 18059585667272370003 19246450 95 17630889296601742833 21796203 349 18130497566690458706 21814621 53 18409731755904715273 22033318 11 17203344290361907915 2303208 19 18186518804595145499 249057 25 16845564362314792349 2748736 6 13326575104000004283 394071 54 17846212259370222326 42626532 9 18261103037662794901 4408954 64 18125469460860566321 563151 74 18057604480420737001 6201320 77 18263088712786114767 6700243 42 17313096415443232277 86090 222 18114470023456089627 > 761.59 18.58 5.41 3.78 20.98 2.05 2.52 -19.18 -14.45 -9.18 -3.49 5.14 0.75 6.23 > 1647.83 > 411.2 > 2 5 10 $$$$