45106988 -OEChem-04252406163D 77 82 0 1 0 0 0 0 0999 V2000 2.5974 0.1902 -3.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 4.2526 -0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 5.5897 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -4.4991 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -3.8272 2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.1100 2.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 -3.4808 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 0.6548 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 0.0024 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.4267 -1.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1919 1.2563 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5205 -0.9250 -0.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8438 1.4173 0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4695 2.2552 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3973 3.6188 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0133 -1.3269 -1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1455 -0.7153 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 0.0374 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 1.1177 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 2.6180 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 3.4205 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.0085 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 2.5195 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -2.0002 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 4.6001 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 3.4729 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.4472 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 4.8012 1.7122 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5297 -2.4001 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -3.8253 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -2.2425 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -3.5809 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.8724 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -1.5386 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -2.8131 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 -0.8729 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 -3.4219 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 -1.4817 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -2.7562 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 0.7056 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 1.9784 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -1.6713 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -1.6820 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -0.1539 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.5829 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 0.1451 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 1.7268 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 1.7693 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 3.1990 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.4724 -3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 2.9419 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 4.3988 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 0.1721 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 0.0147 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 2.9582 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.5960 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -2.9007 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -1.6421 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.3041 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 4.2672 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 5.5821 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 3.6571 3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.0161 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 1.5269 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 5.3432 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.1755 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 5.0998 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -4.0309 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -4.2014 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -1.3446 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 6.4352 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 0.1611 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 0.1311 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 -4.4144 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 -0.9611 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1743 -3.2295 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -4.3461 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 66 1 0 0 0 0 2 15 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 35 1 0 0 0 0 7 77 1 0 0 0 0 8 9 1 0 0 0 0 8 27 2 0 0 0 0 9 33 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 45106988 > 1 > 1 298 285 264 243 65 183 179 265 244 153 267 299 278 74 5 239 90 219 294 114 301 3 13 276 187 181 180 115 166 47 214 72 151 229 105 208 274 118 138 313 68 9 99 259 292 172 8 218 309 225 84 107 78 67 223 154 160 30 12 147 215 288 182 27 281 234 55 287 25 121 280 221 226 245 85 161 306 131 59 189 250 104 80 188 45 217 83 246 15 213 116 224 231 113 205 136 6 211 70 82 62 76 86 286 73 101 28 184 315 7 79 71 98 305 170 158 100 2 216 269 102 110 149 195 123 220 94 168 293 240 66 212 16 64 283 134 238 56 75 44 174 316 201 209 150 124 156 91 46 52 41 206 119 24 159 191 176 192 38 31 144 177 162 249 137 48 135 297 163 32 253 63 175 126 232 199 185 11 50 282 4 268 125 186 222 273 54 40 257 258 140 37 202 142 92 141 178 157 272 197 42 227 53 43 117 289 128 77 34 228 127 193 171 307 96 29 69 261 236 20 23 152 304 35 311 254 132 57 17 14 148 112 310 130 51 36 196 87 173 204 303 81 167 198 108 145 122 284 95 302 106 263 89 169 18 251 235 146 33 120 241 21 39 291 103 61 58 203 133 312 10 194 22 314 93 210 207 260 143 237 88 295 164 111 49 242 262 165 296 155 60 279 26 308 233 270 255 290 200 300 230 19 271 275 129 97 190 266 109 277 247 248 252 139 256 > 37 1 -0.68 10 0.28 14 0.06 15 0.28 16 0.14 2 -0.68 27 0.33 28 0.28 29 -0.28 3 -0.68 30 0.42 31 -0.14 32 0.71 33 0.54 34 0.09 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.43 5 -0.57 6 -0.57 64 0.06 66 0.4 67 0.4 7 -0.53 70 0.15 71 0.4 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.45 8 -0.51 9 -0.37 > 7.6 > 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 10 12 16 19 22 rings 5 4 29 30 31 32 rings 6 10 11 12 13 17 18 rings 6 11 13 14 15 20 21 rings 6 14 15 23 25 26 28 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 5 > 1 > 0 > 0 > 1 > 7 > 02B0472C00000001 > 125.7751 > 86.515 > 10369192 42 9184660423169938238 10622 236 18114467743086716046 10842051 180 18263939877116163268 11093857 51 17465679178935947077 11135609 149 18195222599176364645 11136131 41 17835787973878400627 11204353 107 17905337577662149486 11456790 92 18408895023509137779 11497681 19 18340213990819799446 11552529 35 18050856511790164744 11607047 403 18337943615287694714 11720765 8 18336824299049141301 12106331 60 18200028422572579270 12342043 65 16628859270338724726 12977781 61 18266152029422496773 131258 38 18190168182240627134 13636023 20 17603572028556097782 14068700 675 18115863014815680946 14150023 79 17909827974554361648 14910700 183 18053656156220939592 15419009 47 18261950731732478549 15968369 26 17754728665770366451 16090146 7 17546447778188471753 17909252 39 18266462186596621833 19315092 285 18202286905106885530 19319366 153 18049453830962943060 20775530 9 18193866827533626657 23559900 14 18188768491896753415 23569914 152 18117250625045806759 244849 19 18193532654179009805 32027 91 18338791317236240075 3504750 166 17976536113900406978 508180 173 18114736059005773123 513532 50 18044927124728264465 5223283 242 18333731352140630005 57527293 21 17682126470359464070 57527295 17 18267326368176134685 6058803 2 18046090184950966020 6677587 24 16811788653414911885 6697151 62 18201421607100132693 9831232 110 18046348806607258011 9981440 41 16695528037508570036 > 751.55 14.99 7.58 2.33 23.69 5.15 -0.16 -28.81 0.32 -4.6 -3.96 -1.51 0.97 -1.94 > 1643.489 > 402.7 > 2 5 10 $$$$