15051717 -OEChem-03292403183D 41 44 0 1 0 0 0 0 0999 V2000 1.9688 1.4435 1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -0.5074 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -1.1865 -2.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -1.6215 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 2.1330 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.0483 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -0.1686 -1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 2.0000 0.6963 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8222 -0.1038 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7543 1.0419 -0.8987 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1311 0.0396 1.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9855 2.2717 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.6337 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.0177 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 1.4741 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 0.1580 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.7509 -2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -1.8279 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 2.2310 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -0.3548 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 1.7031 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 0.4151 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 2.4959 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -2.4085 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -3.7774 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -0.7481 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 1.2441 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 3.0656 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 2.6357 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -0.2656 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -1.3762 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.8140 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.6179 -3.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -2.3728 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -2.3312 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 3.2408 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 0.0136 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 3.5052 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -4.2653 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -4.3784 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -3.7010 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 15051717 > 0.8 > 1 24 41 7 16 39 19 45 15 44 17 14 31 28 6 22 12 23 5 8 30 42 27 20 34 13 38 18 3 2 29 37 36 25 26 11 9 21 10 35 4 40 32 33 43 > 33 1 -0.26 10 -0.05 11 0.79 12 0.46 13 -0.17 14 0.57 15 0.1 16 0.03 17 0.06 18 -0.3 19 -0.15 2 -0.68 20 0.08 21 0.09 22 -0.15 23 0.42 24 0.66 25 0.06 26 0.1 27 0.1 3 -0.57 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 4 -0.23 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.05 > 4.6 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 1 8 11 13 15 16 rings 6 15 16 19 20 21 22 rings 7 1 7 8 9 10 11 12 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00E5ABC500000001 > 101.1817 > 41.568 > 10863032 1 18261100890347231008 11582403 64 16978082905977510216 11640471 11 17095538274284704396 12202030 40 17632305591668366706 13140716 1 18187629324023966649 14142880 1 12331065387192960694 15664445 248 17758690231839841685 15852999 172 17773575183585143795 16945 1 18338235959903971952 17980427 23 18121748825197938296 1813 80 17903941176920827235 20600515 1 18195789800683418968 20645476 183 17096106700564261361 20691752 17 18123488316933212631 20775438 99 17772721954753310855 20775530 9 17630076873178528686 20905425 154 18120649394762532153 21285901 2 18200026399880255655 21330990 113 17044077707369222329 22889148 1 17900297197194856847 23419403 2 17418100901483609606 23557571 272 18271235118589270057 23559900 14 18338793421885844392 238 59 17060047134267493205 3060560 45 18046896096534535117 5262128 65 18192731143759790788 57527585 103 16834653710426610863 9999458 23 14925644251955800537 > 469.31 5.81 3.42 2.36 2.27 1.06 -0.81 -0.65 -2.16 3.76 -0.43 -2.46 1.3 1.31 > 1030.14 > 250.5 > 2 5 10 $$$$