5876 -OEChem-05082405483D 54 57 0 1 0 0 0 0 0999 V2000 3.3303 -3.0359 -0.3764 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -0.0835 1.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 2.1605 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 1.5851 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 0.4187 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 0.4740 1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.2049 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0270 -0.9667 0.1137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3513 -0.8304 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0365 0.4806 -0.0307 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2474 -0.2947 0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3280 1.4937 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 1.7270 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8716 -2.2019 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 0.6414 -0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2879 -1.8137 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -2.0654 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 0.3475 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.9213 -0.7611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2655 -0.6571 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 0.4084 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 0.8728 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.8425 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -0.7015 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 -0.4093 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 1.8020 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 0.5223 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -0.9874 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.7740 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 0.3450 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 1.4550 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.3599 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 2.5612 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -3.0876 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -2.4356 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 -2.0920 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -2.3841 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -2.9614 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.2582 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 0.3258 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -0.4518 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 1.2964 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -1.9131 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 1.8953 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 0.7156 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 0.1973 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 2.8192 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 0.8724 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 2.9176 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -1.6354 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -1.1541 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 -0.9066 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 2.7019 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 0.7885 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > 5876 > 0.8 > 1 2 > 23 1 -0.34 11 0.34 13 0.28 15 0.28 19 0.48 2 -0.68 20 -0.28 21 0.45 23 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.68 4 -0.57 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.15 53 0.15 54 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 14 16 rings 6 15 20 23 24 26 27 rings 6 7 8 9 10 12 13 rings 6 9 10 15 17 19 20 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 000016F400000001 > 89.5361 > 61.002 > 10 15 18335698381967613824 10906281 52 18188784953936485332 11132069 177 18410014351044826598 11796584 16 15647058170059806410 11961588 58 13182732684901267064 12035758 1 18187655700082158665 12403814 3 17749387100706286941 12422481 6 18334286557339659872 12553582 1 18336562601916638188 12596602 18 17275103946671184107 12633257 1 17603865649864066146 12670546 56 17703800180065933417 12788726 201 16558757775920892947 13140716 1 18195523920590313880 13224815 77 18411985788420697278 13533116 47 18201162057235278327 13540713 4 18121489156064835204 13583140 156 17775000253981896155 13675066 3 18260552229243347763 13782708 43 16226622904677878897 14170010 4 18335990809633038217 14178342 30 18267304407601733070 14223421 5 18339075995915155582 14341114 176 18412260623910614538 14341114 328 17561360703919948864 14739800 52 16917060041159402786 14790565 3 17904489846134674980 15163728 17 14835305155455101515 15196674 1 18411702131358104455 15238133 3 16660645107635760029 15375358 24 18411699893785404415 15788980 27 17168135767160240997 15840311 113 17986686870490176633 16945 1 18341339945832774564 17349148 13 18335413603802167660 17980427 23 18191297376808612740 1813 80 17022905635876394516 19141452 34 18409165554159831639 19784866 240 14851881418409165792 1979834 28 18411991260035147406 20511986 3 18059842966220964783 20715895 44 18263919947903524189 21033648 29 18040995090695082901 21267235 1 18338528451461240551 21279426 13 18193839245918368309 21421861 104 18114169788642134266 21452121 103 18341609287616583706 21756936 100 17556285496271287328 21792934 111 18337391531464635281 21859007 373 17678442092213955885 22149856 69 18270142166437059931 22182313 1 18188200988259854829 22224240 67 18201428225512685056 23557571 272 17749387023012124060 23559900 14 18342750623957531436 3004659 81 17895203202968255260 335352 9 18411422803975812062 34797466 226 16487262075474851577 34934 24 18272368706645866727 350125 39 18410859828890708284 3545911 37 18412830178885699686 3633792 109 18200308819723124105 3680242 22 18261673666700509802 392239 28 17917149528167982738 394222 165 17171538889562736900 4072396 5 18408602573730020192 4093350 32 17060065812953799063 4340502 62 18131069350515667762 465052 167 17603868922813710176 474 4 18131349756530968080 5104073 3 18339369565588558619 59755656 215 18412549778246964198 > 519.03 11.9 2.34 1.33 6.4 0.89 -0.19 -1.68 4.92 -1.21 -0.35 -0.71 -0.37 0.53 > 1126.347 > 284.5 > 2 5 10 $$$$