441773 -OEChem-03282418433D 35 37 0 0 0 0 0 0 0999 V2000 0.7106 -0.8454 -0.1092 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.5672 2.6215 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 2.1550 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -0.5072 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -2.5509 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 -0.8193 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 0.7026 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.1740 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -0.5985 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -0.0870 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 1.6031 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 1.8190 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 0.9040 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.6907 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -0.1745 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -0.2426 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -1.4861 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -0.1904 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.4208 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.4890 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 -0.5782 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 0.7014 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 2.8407 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.6948 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -0.0536 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -0.1752 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -0.0335 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 -0.6095 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 2.2545 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 2.7714 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -3.3688 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 -0.8988 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 1.1303 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 1.4244 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 0.4679 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M CHG 1 1 1 M END > 441773 > 0.6 > 1 3 2 > 32 1 -0.87 10 0.09 11 0.09 12 -0.18 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.36 5 -0.53 6 -0.53 7 0.03 8 0.85 9 0.92 > 2 > 8 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 16 19 20 21 rings 6 7 9 13 14 17 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 183 > 0006BDAD00000001 > 80.5779 > 40.627 > 10912923 1 17989205975170209907 11370993 144 18260277347542570843 11552529 35 18054231200596849499 11796584 16 16732695039135547138 12107183 9 17555749711141526987 12236239 1 17917428757066726999 12422481 6 17916032252339185533 12553582 1 18412262826938842830 12596602 18 17275384330673487034 12616971 3 18273497853547985026 12670546 56 17775000219511641289 12760667 363 18263359205362742050 13140716 1 17978505666112669072 13544653 18 18333731307988202948 13760787 5 18412824694291369756 14251732 14 14563111229060832251 14294032 229 16558204735480552657 14386348 63 17748823038224551159 14739800 52 16485830592908374440 14790565 3 17759532453510812500 15196674 1 18410005507844496236 15475509 84 17986682476090020768 15788980 27 18409444774004217007 17844677 252 18334575724270534124 17980427 23 17060622213847420145 1813 80 18341623589768061076 18785283 64 17461171120863698924 19078846 21 17346881156363918632 193927 3 18261395482233262594 200 152 18341321236754643191 20645477 70 18334846217459038806 20739085 24 18338531771666100100 21033648 29 17896021261178832397 21065198 48 18059859484506734857 21065201 7 16153696596904926590 21267235 1 18411700963849738606 212916 134 15913332364404711455 23175994 123 18040714775296478893 23557571 272 16878211000714365708 23559900 14 16877662361729266966 239999 70 17603584149676428618 2871803 45 18114175307574563858 312423 11 18337117761485141164 3411729 13 15768347587464821384 341906 21 15769783437564886379 345986 75 18129655297353673850 34797466 226 16443351983039226638 474 4 17841421832920691448 5104073 3 18202565094222890963 5281201 14 17822006502136193324 542803 24 17632300102721073027 573450 72 17275383218260944271 7064713 232 17275098414521367422 7495541 125 16515687792199983108 > 417.53 12.12 1.98 1.34 1.92 0.52 -0.2 -3.54 -2.91 -2.74 -0.03 2.74 -0.05 -1.04 > 924.283 > 222.2 > 2 5 10 $$$$